diff --git a/2AA-1-big/README.md b/2AA-1-big/README.md new file mode 100644 index 0000000000000000000000000000000000000000..aea0ae7e46a48cd2effb452d633a91ef69d065e6 --- /dev/null +++ b/2AA-1-big/README.md @@ -0,0 +1,52 @@ +# 2AA-1-big "Two Amino Acid" data set + +This folder contains a data set of all-atom molecular dynamics trajectories for all 380 +of the 400 dipeptides, i.e. small proteins composed of two amino acids. +Each peptide is simulated using classical molecular dynamics and the +water is simulated using an implicit water model. +The trajectories are only saved every 10000 MD steps. There is no intermediate +spacing as for the other datasets for the Timewarp project. +For each protein two files are available: + +* `protein-state0.pdb`: contains the topology and initial 3D XYZ coordinates. +* `protein-arrays.npz`: contains trajectory information. + + +## NPZ Information + +The NPZ file contains detailed information for a subset of simulation steps. +There are T such frames and the NPZ file contains the following arrays: + +* 'time': `(T,)` array, simulation time in picoseconds. +* 'energies': `(T,2)` array, each row containing [potential, kinetic] energies + in kJ/mol. +* 'positions': `(T,num_atoms,3)` array, positions in nm. +* 'velocities': `(T,num_atoms,3)` array, velocities in nm/ps. +* 'forces': `(T,num_atoms,3)` array, forces in kJ/(mol nm). + + +## Dataset construction + +The dataset was constructed in the following way: + +1. Construct initial protein using AmberTools's `tleap` program. +2. Process each PDB file using [pdbfixer](https://github.com/openmm/pdbfixer), + adding all missing hydrogen atoms. This is the `state0.pdb` file. +3. For each all-atom PDB file, perform a molecular dynamics simulation: + a.) Use OpenMM with the AMBER99 force field and implicit water model. + b.) Perform an energy minimization (relaxation) from the initial extended + configuration. + c.) Use a second-order Langevin integrator at temperature to T=310K, + friction=0.3/ps, timestep=1.0fs for 50,000 steps to equilibriate + ("burn-in phase"). + d.) Use a second-order Langevin integrator at temperature to T=310K, + friction=0.3/ps, timestep=1.0fs for 5e6 steps to sample a trajectory + ("sample phase"). +4. Save trajectory information to an `arrays.npz` file. +5. Shuffle and partition the trajectories into a `train` set + (200 trajectories), `val` (80 trajectories), and `test` (100 trajectories). + + +## Credit and Authors + +This dataset was created in October 2022 as part of Timewarp. diff --git a/2AA-1-big/test/AC-traj-arrays.npz b/2AA-1-big/test/AC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..71fe206a6dbe491ec1720a0484aacbbebd4a5572 --- /dev/null +++ b/2AA-1-big/test/AC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:22d0f24709d3ec655dfdd71aa7af9fa0edd3bf48e647c06c7da7bd4dc89b037f +size 8782296 diff --git a/2AA-1-big/test/AC-traj-state0.pdb b/2AA-1-big/test/AC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..029272fadd412bb83631fe50fbf33d65bed98a2c --- /dev/null +++ b/2AA-1-big/test/AC-traj-state0.pdb @@ -0,0 +1,28 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.646 1.449 -0.990 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.495 1.312 0.839 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 21 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 22 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 OXT CYS A 2 9.441 5.317 0.056 1.00 0.00 O +TER 25 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/AD-traj-arrays.npz b/2AA-1-big/test/AD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a16dcdd79af412e1f237d8f0ff00e6e8454f0b51 --- /dev/null +++ b/2AA-1-big/test/AD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9b2aefbb048baacc5253a93662add8e77ef9563e7ab7275701988b83e5b0a105 +size 9135096 diff --git a/2AA-1-big/test/AD-traj-state0.pdb b/2AA-1-big/test/AD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e468c502fb2d3cf5948bd6c431d4f52965983c8 --- /dev/null +++ b/2AA-1-big/test/AD-traj-state0.pdb @@ -0,0 +1,29 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.313 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.644 1.442 -0.988 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 21 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 22 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 23 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 OXT ASP A 2 9.435 5.329 0.115 1.00 0.00 O +TER 26 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/test/AH-traj-arrays.npz b/2AA-1-big/test/AH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..43a3687b8739855096604c007f9a211739974d04 --- /dev/null +++ b/2AA-1-big/test/AH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:74d2e4329bfb5eff67b65231fea7f7f4054f975be2bc6fbaca84cde40654e672 +size 10899096 diff --git a/2AA-1-big/test/AH-traj-state0.pdb b/2AA-1-big/test/AH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7062520b585a34e92123c7afc5eb9cc0fe1b7c73 --- /dev/null +++ b/2AA-1-big/test/AH-traj-state0.pdb @@ -0,0 +1,34 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.640 1.450 -0.987 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.493 1.313 0.837 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 22 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 23 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 24 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 25 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 26 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 27 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 28 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 OXT HIS A 2 9.436 5.326 0.097 1.00 0.00 O +TER 31 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/AM-traj-arrays.npz b/2AA-1-big/test/AM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..41fdb87182457159768e0a2f333c328f3258d1f3 --- /dev/null +++ b/2AA-1-big/test/AM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e603a699efbb5a2025e460c5b748a189edbb58a27b058b53dccc60f89aabf8f7 +size 10899096 diff --git a/2AA-1-big/test/AM-traj-state0.pdb b/2AA-1-big/test/AM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ac8b6a67d839d15fe540ed5dcb9e90ec53f1a364 --- /dev/null +++ b/2AA-1-big/test/AM-traj-state0.pdb @@ -0,0 +1,34 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.493 1.312 0.837 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.644 1.451 -0.989 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 24 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 25 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 26 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 27 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 28 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 OXT MET A 2 9.440 5.322 0.069 1.00 0.00 O +TER 31 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/test/AN-traj-arrays.npz b/2AA-1-big/test/AN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3073a3d7346687761d18a60c2bcac9cefbf07420 --- /dev/null +++ b/2AA-1-big/test/AN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8ec51b0984e560c4465a8c4a1f170fba69566b02d8aa9585755282c05133a342 +size 9840696 diff --git a/2AA-1-big/test/AN-traj-state0.pdb b/2AA-1-big/test/AN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0f4f519dc7924214b8b537693019a410f327f149 --- /dev/null +++ b/2AA-1-big/test/AN-traj-state0.pdb @@ -0,0 +1,31 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.643 1.446 -0.987 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.496 1.311 0.838 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 21 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 22 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 23 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 24 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 25 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 OXT ASN A 2 9.437 5.332 0.081 1.00 0.00 O +TER 28 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/test/AP-traj-arrays.npz b/2AA-1-big/test/AP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1a4b05eab4dce85a8de9c75a0c0ee5a50f03fbd3 --- /dev/null +++ b/2AA-1-big/test/AP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:819c0a0238174e2d3dce589dddcd8e68a3470e00e312eb103a5a9f9f079144fd +size 9840696 diff --git a/2AA-1-big/test/AP-traj-state0.pdb b/2AA-1-big/test/AP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..241ce543bba25a64c01b56ba049b0225638b22e7 --- /dev/null +++ b/2AA-1-big/test/AP-traj-state0.pdb @@ -0,0 +1,31 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.492 1.304 0.834 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.645 1.443 -0.989 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 15 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 16 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 17 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 18 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 19 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 20 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 21 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 22 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 23 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 24 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 25 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 26 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 27 OXT PRO A 2 9.443 3.188 1.323 1.00 0.00 O +TER 28 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/test/AR-traj-arrays.npz b/2AA-1-big/test/AR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6e3845c10761264d0b7d38e7fcbecd003f95eb92 --- /dev/null +++ b/2AA-1-big/test/AR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:92086fd5ba1d41d1b8fa73722ccbe9588a3c64d533964c747adf1b3a9f0b6276 +size 13368696 diff --git a/2AA-1-big/test/AR-traj-state0.pdb b/2AA-1-big/test/AR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6c6d7dd37bc20d9314d45d5ac27a69fba3b8de2c --- /dev/null +++ b/2AA-1-big/test/AR-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.641 1.443 -0.986 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.496 1.311 0.839 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 27 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 28 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 29 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 30 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 31 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 32 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 33 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 34 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 35 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT ARG A 2 9.439 5.324 0.075 1.00 0.00 O +TER 38 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/test/AT-traj-arrays.npz b/2AA-1-big/test/AT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dbfa5446bd0a451054683851ebec921e2caaa0e7 --- /dev/null +++ b/2AA-1-big/test/AT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8ed5e7f77538b9db65d824cd3b92f74f1ae6618eda9f0adc5c80f1c9f32fa587 +size 9840696 diff --git a/2AA-1-big/test/AT-traj-state0.pdb b/2AA-1-big/test/AT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..05b2fb500521040e3f18c9267923daf8865bcb81 --- /dev/null +++ b/2AA-1-big/test/AT-traj-state0.pdb @@ -0,0 +1,31 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.629 1.451 -0.978 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.501 1.309 0.844 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 19 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 20 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 21 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 22 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 23 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 24 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 25 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 OXT THR A 2 9.443 5.318 0.044 1.00 0.00 O +TER 28 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/test/CK-traj-arrays.npz b/2AA-1-big/test/CK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9c07d46ba8eb94b520bc280d7e1b97ac3e9efa0a --- /dev/null +++ b/2AA-1-big/test/CK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:66a89dd6d1fee8307acdf5a5096dcdb89ef65d9351c9eb952a9a1ff8076652dc +size 13015896 diff --git a/2AA-1-big/test/CK-traj-state0.pdb b/2AA-1-big/test/CK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eb82d7a06b3b8b52216d275274768ba10065f603 --- /dev/null +++ b/2AA-1-big/test/CK-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.509 1.310 0.852 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.632 1.453 -0.981 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT LYS A 2 9.440 5.325 0.067 1.00 0.00 O +TER 37 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/CN-traj-arrays.npz b/2AA-1-big/test/CN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..57e344fdbf3154b2459ba41319ee11035440a1f2 --- /dev/null +++ b/2AA-1-big/test/CN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:db89cb08471b0f251d4028e78a89bacd6a52034ea10ff4801e65bf43bdd96a78 +size 10193496 diff --git a/2AA-1-big/test/CN-traj-state0.pdb b/2AA-1-big/test/CN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2c5f71fc2149305fcf5e1cbc524bbe9c6168ec8e --- /dev/null +++ b/2AA-1-big/test/CN-traj-state0.pdb @@ -0,0 +1,32 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.640 1.453 -0.986 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.497 1.309 0.840 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 22 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 23 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 24 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 25 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 26 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 OXT ASN A 2 9.438 5.333 0.074 1.00 0.00 O +TER 29 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/test/CR-traj-arrays.npz b/2AA-1-big/test/CR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f38eda3c4f0b93f697e69e83d47be53d142152b7 --- /dev/null +++ b/2AA-1-big/test/CR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2dcbb5f6ef5d2192fad71856e8879f3c73e2f73db30ee802a27b3cde07b0e794 +size 13721496 diff --git a/2AA-1-big/test/CR-traj-state0.pdb b/2AA-1-big/test/CR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..294b6d0d33b299e689d0049d04217e2c04b80b38 --- /dev/null +++ b/2AA-1-big/test/CR-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.640 1.445 -0.985 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.498 1.309 0.841 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 28 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 29 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 30 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 31 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 32 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 33 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 34 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 35 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 36 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT ARG A 2 9.440 5.325 0.068 1.00 0.00 O +TER 39 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/test/CS-traj-arrays.npz b/2AA-1-big/test/CS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4990c542253ba040f8ade57d4e4832956e86f25c --- /dev/null +++ b/2AA-1-big/test/CS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:81bc4bf0c9197713f31c5d70781e47a885349d349138e44e245975b6687afca9 +size 9135096 diff --git a/2AA-1-big/test/CS-traj-state0.pdb b/2AA-1-big/test/CS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d18cc6300932c495b974749e82c40ddcc4bda85b --- /dev/null +++ b/2AA-1-big/test/CS-traj-state0.pdb @@ -0,0 +1,29 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.495 1.315 0.840 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.642 1.445 -0.987 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 OXT SER A 2 9.441 5.322 0.052 1.00 0.00 O +TER 26 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/test/CW-traj-arrays.npz b/2AA-1-big/test/CW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ba90848c2903a4f6a500e0e025cea99ef29281ed --- /dev/null +++ b/2AA-1-big/test/CW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b7ad25abc429cf8acfe671313253ff0edae1a926d9058729fe3b963ef3be2ab6 +size 13721496 diff --git a/2AA-1-big/test/CW-traj-state0.pdb b/2AA-1-big/test/CW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e2b2853c2ba8c063bf73dcfb2d0c4c2e1ab7b48c --- /dev/null +++ b/2AA-1-big/test/CW-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.495 1.314 0.839 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.644 1.444 -0.989 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 23 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 24 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 25 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 26 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 27 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 28 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 29 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 30 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 31 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 32 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 33 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 34 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 35 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 36 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT TRP A 2 9.436 5.329 0.036 1.00 0.00 O +TER 39 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/test/DH-traj-arrays.npz b/2AA-1-big/test/DH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..83726dbddefdf9e9afac04cfda9a993108887995 --- /dev/null +++ b/2AA-1-big/test/DH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:56242149f34edd1001e36821598beaf9c345e660a72abde04caa1a6b58f0675c +size 11604696 diff --git a/2AA-1-big/test/DH-traj-state0.pdb b/2AA-1-big/test/DH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1a114ed322c4e27a8a8b7f9398a0e6e98eed2889 --- /dev/null +++ b/2AA-1-big/test/DH-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.644 1.448 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.494 1.309 0.837 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 23 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 24 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 25 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 26 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 27 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 28 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 29 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 30 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 OXT HIS A 2 9.437 5.331 0.078 1.00 0.00 O +TER 33 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/DK-traj-arrays.npz b/2AA-1-big/test/DK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..19a5ce2bc1c7a83c21c9c85275bfb6536bb6b674 --- /dev/null +++ b/2AA-1-big/test/DK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4b2d1ab74c6d548cb2bef5f8e15a63589b614e3d70911eeb7f103df5a17cc159 +size 13368696 diff --git a/2AA-1-big/test/DK-traj-state0.pdb b/2AA-1-big/test/DK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..47b67ffef0031b463a79b366ae411aac823b7d74 --- /dev/null +++ b/2AA-1-big/test/DK-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.633 1.451 -0.981 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.507 1.317 0.852 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 29 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 30 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 31 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 32 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 33 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 34 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 35 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT LYS A 2 9.441 5.327 0.055 1.00 0.00 O +TER 38 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/DL-traj-arrays.npz b/2AA-1-big/test/DL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b420e9897902a79c5bc007ad51f63ab9e62473b6 --- /dev/null +++ b/2AA-1-big/test/DL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2380d3a4fc93dca97e36c0037db7a865f84f2b9e5a1a5e5ebb9328309553f03f +size 12310296 diff --git a/2AA-1-big/test/DL-traj-state0.pdb b/2AA-1-big/test/DL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0f177597a148fd18b88cf4c59742034402bfc5f7 --- /dev/null +++ b/2AA-1-big/test/DL-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.495 1.310 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.638 1.448 -0.985 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 25 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 26 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 27 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 28 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 31 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT LEU A 2 9.440 5.339 0.048 1.00 0.00 O +TER 35 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/test/DW-traj-arrays.npz b/2AA-1-big/test/DW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..524482e76a2c6885df8cdfdfa241362743c770f4 --- /dev/null +++ b/2AA-1-big/test/DW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f46d5021078f994a313df08158b235b39f652af04d3ba13abd3c0b45bcd2deea +size 14074296 diff --git a/2AA-1-big/test/DW-traj-state0.pdb b/2AA-1-big/test/DW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..85cf3c5e54fc3eed6c32ca63808a47e10576415a --- /dev/null +++ b/2AA-1-big/test/DW-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.643 1.451 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.496 1.307 0.838 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 23 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 24 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 25 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 26 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 27 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 28 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 29 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 30 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 31 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 32 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 33 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 34 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 35 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 36 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 37 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT TRP A 2 9.436 5.333 0.022 1.00 0.00 O +TER 40 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/test/EK-traj-arrays.npz b/2AA-1-big/test/EK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d298354690aa0cab5f54ce3326add783f7290741 --- /dev/null +++ b/2AA-1-big/test/EK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4f893591f10202e7f29e2ddc4a4b251b4bc820cc0394eabec616928e722a98ff +size 14427096 diff --git a/2AA-1-big/test/EK-traj-state0.pdb b/2AA-1-big/test/EK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8c7627c7f211a219af392a3d2904deb63e9f0c1a --- /dev/null +++ b/2AA-1-big/test/EK-traj-state0.pdb @@ -0,0 +1,44 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.641 1.438 -0.986 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.499 1.306 0.842 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 32 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 33 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 34 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 35 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 36 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 37 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 38 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 OXT LYS A 2 9.440 5.325 0.059 1.00 0.00 O +TER 41 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/EL-traj-arrays.npz b/2AA-1-big/test/EL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d240aace2f6bc6e483f4a6c7b21a260946992612 --- /dev/null +++ b/2AA-1-big/test/EL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dc6ee44f31b013e5ba205abd1f5d81b762e6234dbb6b24c925fa6249d1c612b7 +size 13368696 diff --git a/2AA-1-big/test/EL-traj-state0.pdb b/2AA-1-big/test/EL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..84710d8a0cc0d2efb8aafe7f46e0434996bc50ed --- /dev/null +++ b/2AA-1-big/test/EL-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.493 1.309 0.836 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.641 1.444 -0.986 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 28 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 29 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 30 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 31 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 32 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 34 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT LEU A 2 9.440 5.337 0.052 1.00 0.00 O +TER 38 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/test/ET-traj-arrays.npz b/2AA-1-big/test/ET-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..119e84fb229ddae7b86d7271e5fc067f8d824ed7 --- /dev/null +++ b/2AA-1-big/test/ET-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:85f501b8f18a510fbd9ef52e25f4772a3cecdeea41bc05a4e1ddbc74bf08be15 +size 11604696 diff --git a/2AA-1-big/test/ET-traj-state0.pdb b/2AA-1-big/test/ET-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3105699fddabcbefb24da5a47d149a70e0a11a59 --- /dev/null +++ b/2AA-1-big/test/ET-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.497 1.306 0.839 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.633 1.445 -0.981 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 25 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 26 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 27 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 28 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 29 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 30 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 OXT THR A 2 9.443 5.319 0.030 1.00 0.00 O +TER 33 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/test/EV-traj-arrays.npz b/2AA-1-big/test/EV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..52e7284efbe0ff11c0d447acf47378f93c4eb025 --- /dev/null +++ b/2AA-1-big/test/EV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5102ea306a323815ec3aed35f26690a9a8b5e099e9ae61c331caa5f1f60d494c +size 12310296 diff --git a/2AA-1-big/test/EV-traj-state0.pdb b/2AA-1-big/test/EV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aa0b0a282c882953211b93efd58af2c339e18e81 --- /dev/null +++ b/2AA-1-big/test/EV-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.496 1.300 0.837 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.640 1.450 -0.986 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 25 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 26 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 27 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 28 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 29 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 31 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT VAL A 2 9.441 5.326 0.059 1.00 0.00 O +TER 35 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/test/EW-traj-arrays.npz b/2AA-1-big/test/EW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5bfbb02d9a0f863b25beff30ef1b8b7a50ffe253 --- /dev/null +++ b/2AA-1-big/test/EW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:08880b44d6b01618de6004ccf9a3aa9ebc2d354fa267d2b7414da53ed312e250 +size 15132696 diff --git a/2AA-1-big/test/EW-traj-state0.pdb b/2AA-1-big/test/EW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f644b31785f4ad3333091aa333016448ed47d746 --- /dev/null +++ b/2AA-1-big/test/EW-traj-state0.pdb @@ -0,0 +1,46 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.648 1.442 -0.991 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.490 1.307 0.833 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 26 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 27 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 28 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 29 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 30 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 31 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 32 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 33 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 34 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 35 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 36 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 37 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 38 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 39 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 40 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 OXT TRP A 2 9.436 5.330 0.027 1.00 0.00 O +TER 43 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/test/EY-traj-arrays.npz b/2AA-1-big/test/EY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..41e6724829d831a570179aa6e04ff608a24c0592 --- /dev/null +++ b/2AA-1-big/test/EY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3ac6123d1e8f0045ee66797aebf4b5de953d54deb427ff0af20aa484659b4bf8 +size 14074296 diff --git a/2AA-1-big/test/EY-traj-state0.pdb b/2AA-1-big/test/EY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0c68dce12b44331f566d5ca3fd543d341e2221d7 --- /dev/null +++ b/2AA-1-big/test/EY-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.645 1.444 -0.990 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.491 1.305 0.834 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 26 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 27 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 28 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 29 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 30 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 31 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 32 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 33 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 34 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 35 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 36 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 37 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT TYR A 2 9.436 5.335 0.070 1.00 0.00 O +TER 40 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/test/FA-traj-arrays.npz b/2AA-1-big/test/FA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..18d38813c0ec0343a7a55ef3909803107bb2896d --- /dev/null +++ b/2AA-1-big/test/FA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e5ca21369228c458e11ac6a5c434b05712e1f3250c2306de6fbdd0faa59c244f +size 11957496 diff --git a/2AA-1-big/test/FA-traj-state0.pdb b/2AA-1-big/test/FA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2cb92bae925bfad08010d2c42084522d1ea30e8a --- /dev/null +++ b/2AA-1-big/test/FA-traj-state0.pdb @@ -0,0 +1,37 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.492 1.305 0.834 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.644 1.444 -0.988 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 30 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 OXT ALA A 2 9.444 5.307 -0.015 1.00 0.00 O +TER 34 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/test/FF-traj-arrays.npz b/2AA-1-big/test/FF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..58f052dfd1bf35ef2997dedc9ab1c00608bebb67 --- /dev/null +++ b/2AA-1-big/test/FF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ca04eef5eacde9f65a53d9c50937fb5e070ae2a53f1c19f71066ef08b310185b +size 15485496 diff --git a/2AA-1-big/test/FF-traj-state0.pdb b/2AA-1-big/test/FF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..480cbab5949428274cefbba0c9407ef73f4a1ed4 --- /dev/null +++ b/2AA-1-big/test/FF-traj-state0.pdb @@ -0,0 +1,47 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.495 1.308 0.838 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.639 1.443 -0.985 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 31 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 32 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 33 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 34 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 35 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 36 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 37 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 38 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 39 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 40 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 41 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 OXT PHE A 2 9.439 5.330 0.049 1.00 0.00 O +TER 44 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/test/FH-traj-arrays.npz b/2AA-1-big/test/FH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..28ec8fc1578741dda2a673e704c6581c89bc872d --- /dev/null +++ b/2AA-1-big/test/FH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:449539f86388d3016da1ed9b8637bea87bd3d0f302852f8dbb975a1ac74a91c8 +size 14427096 diff --git a/2AA-1-big/test/FH-traj-state0.pdb b/2AA-1-big/test/FH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3f535da7225ff2aef52575f22b1e14d8606c74f3 --- /dev/null +++ b/2AA-1-big/test/FH-traj-state0.pdb @@ -0,0 +1,44 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.496 1.302 0.838 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.639 1.442 -0.985 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 31 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 32 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 33 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 34 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 35 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 36 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 37 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 38 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 OXT HIS A 2 9.439 5.328 0.056 1.00 0.00 O +TER 41 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/FS-traj-arrays.npz b/2AA-1-big/test/FS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dc36ba41e1bc09faea47c4f37a0ab108efe4ef79 --- /dev/null +++ b/2AA-1-big/test/FS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:08cab61da0f9cebc264bf3a7cbb52d57426b8f50ae2c94f46aa02c5addd0b441 +size 12310296 diff --git a/2AA-1-big/test/FS-traj-state0.pdb b/2AA-1-big/test/FS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fa9c495b9afa6c17e2b4c5e0ee92fa117d2aa8c5 --- /dev/null +++ b/2AA-1-big/test/FS-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.496 1.305 0.838 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.641 1.443 -0.986 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 31 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 32 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT SER A 2 9.443 5.321 0.020 1.00 0.00 O +TER 35 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/test/GN-traj-arrays.npz b/2AA-1-big/test/GN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3504e824e33fd5fe5c177a29601a89826d8c9025 --- /dev/null +++ b/2AA-1-big/test/GN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7f006f46e44c7a0bcfae12f2c67cf8623b6c228e258024438238d7ab1b0a02fc +size 8782296 diff --git a/2AA-1-big/test/GN-traj-state0.pdb b/2AA-1-big/test/GN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f1444cd4d6ee3bcafc46203cf48ef40b247ff7dc --- /dev/null +++ b/2AA-1-big/test/GN-traj-state0.pdb @@ -0,0 +1,28 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.569 1.439 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.576 1.434 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASN A 2 9.714 3.057 -1.232 1.00 0.00 C +ATOM 18 OD1 ASN A 2 10.344 3.579 -0.315 1.00 0.00 O +ATOM 19 ND2 ASN A 2 10.304 2.453 -2.266 1.00 0.00 N +ATOM 20 HD21 ASN A 2 11.312 2.412 -2.315 1.00 0.00 H +ATOM 21 HD22 ASN A 2 9.740 2.039 -2.994 1.00 0.00 H +ATOM 22 C ASN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O ASN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 OXT ASN A 2 9.467 5.264 0.082 1.00 0.00 O +TER 25 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/test/GP-traj-arrays.npz b/2AA-1-big/test/GP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5c31b5bc4788fd0cb53dc4703a1f609490c26749 --- /dev/null +++ b/2AA-1-big/test/GP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:17d85f018f612f7be0d8327b8e8baa01a563f2838118a39ff4c4535bc81cf9e3 +size 8782296 diff --git a/2AA-1-big/test/GP-traj-state0.pdb b/2AA-1-big/test/GP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ce5443f3ae6a020c07ec2dc377f1575ec638c7b8 --- /dev/null +++ b/2AA-1-big/test/GP-traj-state0.pdb @@ -0,0 +1,28 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.567 1.427 0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.571 1.430 -0.930 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N PRO A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 CD PRO A 2 5.575 5.127 0.000 1.00 0.00 C +ATOM 12 HD2 PRO A 2 5.271 5.385 1.014 1.00 0.00 H +ATOM 13 HD3 PRO A 2 4.700 5.113 -0.649 1.00 0.00 H +ATOM 14 CG PRO A 2 6.659 6.024 -0.522 1.00 0.00 C +ATOM 15 HG2 PRO A 2 6.626 6.971 0.016 1.00 0.00 H +ATOM 16 HG3 PRO A 2 6.511 6.206 -1.586 1.00 0.00 H +ATOM 17 CB PRO A 2 7.958 5.294 -0.276 1.00 0.00 C +ATOM 18 HB2 PRO A 2 8.459 5.735 0.586 1.00 0.00 H +ATOM 19 HB3 PRO A 2 8.595 5.389 -1.155 1.00 0.00 H +ATOM 20 CA PRO A 2 7.654 3.794 0.000 1.00 0.00 C +ATOM 21 HA PRO A 2 8.046 3.293 -0.886 1.00 0.00 H +ATOM 22 C PRO A 2 8.192 3.109 1.248 1.00 0.00 C +ATOM 23 O PRO A 2 7.423 2.605 2.064 1.00 0.00 O +ATOM 24 OXT PRO A 2 9.446 3.122 1.323 1.00 0.00 O +TER 25 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/test/GQ-traj-arrays.npz b/2AA-1-big/test/GQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c17f5ae4089c3914a6b87c63ff7be027b7f68caf --- /dev/null +++ b/2AA-1-big/test/GQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3015423c886f1804b925400306b39b6e95e517870f1b22321d0575abd7e7fb40 +size 9840696 diff --git a/2AA-1-big/test/GQ-traj-state0.pdb b/2AA-1-big/test/GQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3302836aa6ad79fbd641291d5e7f0db35616fcd0 --- /dev/null +++ b/2AA-1-big/test/GQ-traj-state0.pdb @@ -0,0 +1,31 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.567 1.435 -0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.576 1.437 0.935 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLN A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLN A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLN A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLN A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLN A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLN A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLN A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLN A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLN A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLN A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLN A 2 10.296 2.370 -2.410 1.00 0.00 C +ATOM 21 OE1 GLN A 2 9.554 1.886 -3.263 1.00 0.00 O +ATOM 22 NE2 GLN A 2 11.627 2.308 -2.488 1.00 0.00 N +ATOM 23 HE21 GLN A 2 12.063 1.849 -3.275 1.00 0.00 H +ATOM 24 HE22 GLN A 2 12.192 2.722 -1.760 1.00 0.00 H +ATOM 25 C GLN A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O GLN A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 OXT GLN A 2 9.469 5.257 0.077 1.00 0.00 O +TER 28 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/test/GR-traj-arrays.npz b/2AA-1-big/test/GR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3d4b0c9b3db2f54091dbb52566802098f93d029e --- /dev/null +++ b/2AA-1-big/test/GR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d55a64eaf7068b028a927d12fbf1477513af87bb7bfd5d3acc32f2c6d9aed6cd +size 12310296 diff --git a/2AA-1-big/test/GR-traj-state0.pdb b/2AA-1-big/test/GR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2a5a5478c606c542b3f7ef1acb7ab5ad48e3f213 --- /dev/null +++ b/2AA-1-big/test/GR-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.583 1.430 0.939 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.564 1.435 -0.924 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ARG A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ARG A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ARG A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ARG A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ARG A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ARG A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ARG A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ARG A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 ARG A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 ARG A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD ARG A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 ARG A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 ARG A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 NE ARG A 2 11.737 2.344 -2.424 1.00 0.00 N +ATOM 24 HE ARG A 2 12.223 2.782 -1.655 1.00 0.00 H +ATOM 25 CZ ARG A 2 12.456 1.778 -3.389 1.00 0.00 C +ATOM 26 NH1 ARG A 2 11.889 1.182 -4.434 1.00 0.00 N +ATOM 27 HH11 ARG A 2 10.882 1.151 -4.509 1.00 0.00 H +ATOM 28 HH12 ARG A 2 12.468 0.762 -5.148 1.00 0.00 H +ATOM 29 NH2 ARG A 2 13.782 1.821 -3.287 1.00 0.00 N +ATOM 30 HH21 ARG A 2 14.209 2.274 -2.492 1.00 0.00 H +ATOM 31 HH22 ARG A 2 14.354 1.400 -4.004 1.00 0.00 H +ATOM 32 C ARG A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 33 O ARG A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 34 OXT ARG A 2 9.469 5.256 0.076 1.00 0.00 O +TER 35 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/test/GT-traj-arrays.npz b/2AA-1-big/test/GT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6a326dd0bedcbea5d2b856640cc483aa5049b4e0 --- /dev/null +++ b/2AA-1-big/test/GT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a4089a9ad6f42e97d9644c8230fba1d45efd45785e4a8e3ad51f5f0d017b40b9 +size 8782296 diff --git a/2AA-1-big/test/GT-traj-state0.pdb b/2AA-1-big/test/GT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..984aefc60dd0eb017a2cbb3c4084052e49da1f4b --- /dev/null +++ b/2AA-1-big/test/GT-traj-state0.pdb @@ -0,0 +1,28 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.579 1.436 0.937 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.557 1.436 -0.919 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N THR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H THR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA THR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA THR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB THR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB THR A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 16 CG2 THR A 2 7.687 1.637 -1.244 1.00 0.00 C +ATOM 17 HG21 THR A 2 6.597 1.634 -1.271 1.00 0.00 H +ATOM 18 HG22 THR A 2 8.073 1.123 -2.125 1.00 0.00 H +ATOM 19 HG23 THR A 2 8.029 1.123 -0.346 1.00 0.00 H +ATOM 20 OG1 THR A 2 7.743 3.749 -2.411 1.00 0.00 O +ATOM 21 HG1 THR A 2 8.083 3.297 -3.187 1.00 0.00 H +ATOM 22 C THR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 23 O THR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 24 OXT THR A 2 9.472 5.250 0.045 1.00 0.00 O +TER 25 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/test/HC-traj-arrays.npz b/2AA-1-big/test/HC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ae57eafa94f74a9884b19f2e928d70cf9a0a2aac --- /dev/null +++ b/2AA-1-big/test/HC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ae28526a348f5f15898aedc6bb0529c17ef854e2b32005fe68b4bd9c79eb7fa4 +size 11251896 diff --git a/2AA-1-big/test/HC-traj-state0.pdb b/2AA-1-big/test/HC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dbb3f498b660dbc89d9b0c7123535d1ad561de7a --- /dev/null +++ b/2AA-1-big/test/HC-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.644 1.446 -0.988 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.494 1.310 0.837 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 28 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 29 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT CYS A 2 9.442 5.319 0.019 1.00 0.00 O +TER 32 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/HI-traj-arrays.npz b/2AA-1-big/test/HI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8b6c8724822605dc426ed8e5a4726644af03819c --- /dev/null +++ b/2AA-1-big/test/HI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:041140e42356722fbe3ddc0b1c09b52891d49a16195bc038cbe043750caba4e1 +size 14074296 diff --git a/2AA-1-big/test/HI-traj-state0.pdb b/2AA-1-big/test/HI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..506b09c1c614e97605e854cc3a48b030ddad0970 --- /dev/null +++ b/2AA-1-big/test/HI-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.630 1.442 -0.978 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.505 1.306 0.847 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 25 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 26 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 27 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 28 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 29 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 30 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 31 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 32 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 33 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 34 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 35 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 36 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 37 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT ILE A 2 9.442 5.329 0.045 1.00 0.00 O +TER 40 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/test/HK-traj-arrays.npz b/2AA-1-big/test/HK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eb2fc14b5d22dba408fcb8dcb5d82fb1c5f91455 --- /dev/null +++ b/2AA-1-big/test/HK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d2a73c4a6d4458229e8c74b7d73e88c46e9f0fbba01678d7c5e98c47ae7695f6 +size 15132696 diff --git a/2AA-1-big/test/HK-traj-state0.pdb b/2AA-1-big/test/HK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a8948a25cd43864956c2d0d959a2513c3d41f757 --- /dev/null +++ b/2AA-1-big/test/HK-traj-state0.pdb @@ -0,0 +1,46 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.639 1.445 -0.985 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.495 1.314 0.839 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 34 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 35 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 36 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 37 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 38 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 39 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 40 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 OXT LYS A 2 9.442 5.326 0.036 1.00 0.00 O +TER 43 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/HP-traj-arrays.npz b/2AA-1-big/test/HP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..855565070f902402f4b00b119b87ee36353e09e9 --- /dev/null +++ b/2AA-1-big/test/HP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d749c8650b20c45e3adb934cced6727fb06f09168cd3d65a44d68e8a25025715 +size 12310296 diff --git a/2AA-1-big/test/HP-traj-state0.pdb b/2AA-1-big/test/HP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..39fb14068a9b095c47d29fe1b186f344794397af --- /dev/null +++ b/2AA-1-big/test/HP-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.495 1.304 0.837 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.642 1.441 -0.987 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 22 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 23 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 24 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 25 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 26 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 27 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 28 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 29 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 30 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 31 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 32 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 33 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 34 OXT PRO A 2 9.444 3.179 1.320 1.00 0.00 O +TER 35 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/test/HR-traj-arrays.npz b/2AA-1-big/test/HR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..62e394fde1711c735f9dc7a67153574e3d299a1d --- /dev/null +++ b/2AA-1-big/test/HR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:beff5e50b30da90101400b48d7e767177ea242db96a962609fa1379450def2c2 +size 15838296 diff --git a/2AA-1-big/test/HR-traj-state0.pdb b/2AA-1-big/test/HR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4bee256aa526f05b1a8f4747226a4c97209fc6f8 --- /dev/null +++ b/2AA-1-big/test/HR-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.496 1.308 0.839 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.640 1.445 -0.986 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 34 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 35 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 36 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 37 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 38 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 39 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 40 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 41 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 42 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT ARG A 2 9.475 5.216 0.028 1.00 0.00 O +TER 45 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/test/HT-traj-arrays.npz b/2AA-1-big/test/HT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f1e66a14bbb6e64bedb5da718cf116d208c15d3d --- /dev/null +++ b/2AA-1-big/test/HT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cb4590001bb415653e09403e7fa0e6d3f7fc72729bfc63841f219ac00d4ace63 +size 12310296 diff --git a/2AA-1-big/test/HT-traj-state0.pdb b/2AA-1-big/test/HT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf96a082cc09ca0895c33305cbf3111bc5a37517 --- /dev/null +++ b/2AA-1-big/test/HT-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.632 1.447 -0.980 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.494 1.311 0.838 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 27 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 28 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 29 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 30 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 31 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 32 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT THR A 2 9.444 5.319 0.008 1.00 0.00 O +TER 35 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/test/IG-traj-arrays.npz b/2AA-1-big/test/IG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e640d028dfd2ee84d3a10968d8a898305a520e5c --- /dev/null +++ b/2AA-1-big/test/IG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:880fe9d97fd8ab7148f218129f3f038312739581137d0333b12dd428c9883a10 +size 10546296 diff --git a/2AA-1-big/test/IG-traj-state0.pdb b/2AA-1-big/test/IG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cfda0787bac437002d239893c77c4258c9163fa4 --- /dev/null +++ b/2AA-1-big/test/IG-traj-state0.pdb @@ -0,0 +1,33 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.809 1.466 -1.090 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.324 1.257 0.601 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 OXT GLY A 2 9.425 5.312 -0.011 1.00 0.00 O +TER 30 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/test/IK-traj-arrays.npz b/2AA-1-big/test/IK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7d90707713c783817f860807053d985bfcc953ed --- /dev/null +++ b/2AA-1-big/test/IK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:471ffa96261e592aff51401d83c4ab513769b540a2cd4e4d8cd0c917dd99a249 +size 15838296 diff --git a/2AA-1-big/test/IK-traj-state0.pdb b/2AA-1-big/test/IK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bac5e3f357bf7fe0721c1c0d65259a8b0b66b828 --- /dev/null +++ b/2AA-1-big/test/IK-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.326 1.257 0.604 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.801 1.462 -1.086 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 36 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 37 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 38 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 39 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 40 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 41 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 42 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT LYS A 2 9.440 5.325 0.064 1.00 0.00 O +TER 45 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/IM-traj-arrays.npz b/2AA-1-big/test/IM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..867d12c263f91af0de46ca29ec984b6f786618b4 --- /dev/null +++ b/2AA-1-big/test/IM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:54768ad885f6e060b88f7537c0821e763d2623daa85b9281edfd3f9e0d541c3e +size 14074296 diff --git a/2AA-1-big/test/IM-traj-state0.pdb b/2AA-1-big/test/IM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1c90cb511e36ee3fcb40ffb23264d345b2b92744 --- /dev/null +++ b/2AA-1-big/test/IM-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.803 1.462 -1.087 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.324 1.262 0.604 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 33 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 34 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 35 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 36 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 37 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT MET A 2 9.440 5.324 0.060 1.00 0.00 O +TER 40 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/test/IQ-traj-arrays.npz b/2AA-1-big/test/IQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9218d9c71342bd5ebb2905f9418b39cf4c3357c3 --- /dev/null +++ b/2AA-1-big/test/IQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:17a3385c8b2aa115a6529f8c360613375f1fce11351727a6a75a2ae7dc68fd10 +size 14074296 diff --git a/2AA-1-big/test/IQ-traj-state0.pdb b/2AA-1-big/test/IQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..191d19e876fdac24aabfad2a1a0925a52e7090e8 --- /dev/null +++ b/2AA-1-big/test/IQ-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.803 1.464 -1.087 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.324 1.261 0.604 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 33 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 34 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 35 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 36 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 37 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT GLN A 2 9.440 5.327 0.067 1.00 0.00 O +TER 40 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/test/KC-traj-arrays.npz b/2AA-1-big/test/KC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ed7cab4ab20e2328687859e63545dfcbad1791e1 --- /dev/null +++ b/2AA-1-big/test/KC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:db89b9a625992b8e3ef3937cbcd7cac1e27e0b38c8368cdda1f4fd5f8a5d6f0e +size 13015896 diff --git a/2AA-1-big/test/KC-traj-state0.pdb b/2AA-1-big/test/KC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..23947223441edb076b8f3426e73e02372c811524 --- /dev/null +++ b/2AA-1-big/test/KC-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.490 1.298 0.830 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.649 1.448 -0.992 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 33 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 34 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT CYS A 2 9.442 5.318 0.034 1.00 0.00 O +TER 37 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/KD-traj-arrays.npz b/2AA-1-big/test/KD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3a565ebb38e950c5e891d1de3b77b2819a169358 --- /dev/null +++ b/2AA-1-big/test/KD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8c62b154285fa29c8fdf678a251d36b4b166c9e27c398822dbe6ef6206f301b7 +size 13368696 diff --git a/2AA-1-big/test/KD-traj-state0.pdb b/2AA-1-big/test/KD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..91ebddc99661358d37a63891a69529628e855b46 --- /dev/null +++ b/2AA-1-big/test/KD-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.489 1.301 0.830 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.649 1.442 -0.992 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 33 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 34 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 35 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT ASP A 2 9.437 5.331 0.093 1.00 0.00 O +TER 38 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/test/KE-traj-arrays.npz b/2AA-1-big/test/KE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9dae505044fda62eeb6c233ec823f8bb5e9a5e3c --- /dev/null +++ b/2AA-1-big/test/KE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aa165966e44931a040217a34e641eba9587dea5925e2d900595c82f524470d83 +size 14427096 diff --git a/2AA-1-big/test/KE-traj-state0.pdb b/2AA-1-big/test/KE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7002d4ede3709ee9c3b9cb9d0ffe3f0526393d24 --- /dev/null +++ b/2AA-1-big/test/KE-traj-state0.pdb @@ -0,0 +1,44 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.654 1.436 -0.995 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.485 1.305 0.827 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 35 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 36 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 37 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 38 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 OXT GLU A 2 9.441 5.326 0.056 1.00 0.00 O +TER 41 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/test/KG-traj-arrays.npz b/2AA-1-big/test/KG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..db4a7118333e1e28e0c1cfda64fc5a24fcc603a3 --- /dev/null +++ b/2AA-1-big/test/KG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:37ae35b132cb648620a4310a24853fa8309c8edfc4b1951fd949084a1b50f61c +size 11604696 diff --git a/2AA-1-big/test/KG-traj-state0.pdb b/2AA-1-big/test/KG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..14617e61a7ff8d57a34a8233d5aeb89fa404f98c --- /dev/null +++ b/2AA-1-big/test/KG-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.487 1.302 0.828 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.654 1.443 -0.995 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 30 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 31 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 32 OXT GLY A 2 9.425 5.311 -0.023 1.00 0.00 O +TER 33 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/test/KI-traj-arrays.npz b/2AA-1-big/test/KI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4a4988067e2bd9b6312ad94e2ccd57e2867f243e --- /dev/null +++ b/2AA-1-big/test/KI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6c70ce03f8b65c2575c35fcaa833087a2ce485a7f0826866fd05971bb0e4b8cf +size 15838296 diff --git a/2AA-1-big/test/KI-traj-state0.pdb b/2AA-1-big/test/KI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d440b0bfe30b7dd0dfb159dd51dbb94d11d899d1 --- /dev/null +++ b/2AA-1-big/test/KI-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.492 1.301 0.833 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.645 1.440 -0.988 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 30 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 31 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 32 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 33 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 34 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 35 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 36 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 37 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 38 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 39 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 40 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 41 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 42 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT ILE A 2 9.441 5.328 0.060 1.00 0.00 O +TER 45 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/test/KN-traj-arrays.npz b/2AA-1-big/test/KN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..39d0970a71a907a53491851b9197f6a61416a498 --- /dev/null +++ b/2AA-1-big/test/KN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e8449d912b366f244c98defcb8b218005ecc4c71c6a3054c803fa40969d64bdf +size 14074296 diff --git a/2AA-1-big/test/KN-traj-state0.pdb b/2AA-1-big/test/KN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..265ecc0ac7ef6344da611bb90152ecc7865f005f --- /dev/null +++ b/2AA-1-big/test/KN-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.648 1.444 -0.991 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.489 1.300 0.830 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 33 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 34 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 35 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 36 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 37 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT ASN A 2 9.439 5.333 0.059 1.00 0.00 O +TER 40 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/test/KQ-traj-arrays.npz b/2AA-1-big/test/KQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ad0f2222d2649b5d6201a5e08d7a2787c8a6c517 --- /dev/null +++ b/2AA-1-big/test/KQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f175c23e1d79cae27cd7448926c7d96d6fc961f157460cf966d1b908603b1fe6 +size 15132696 diff --git a/2AA-1-big/test/KQ-traj-state0.pdb b/2AA-1-big/test/KQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0eca9e1b7df0f1392fff8076b6b92fb583dde879 --- /dev/null +++ b/2AA-1-big/test/KQ-traj-state0.pdb @@ -0,0 +1,46 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.646 1.444 -0.990 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.490 1.299 0.831 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 36 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 37 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 38 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 39 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 40 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 OXT GLN A 2 9.441 5.326 0.055 1.00 0.00 O +TER 43 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/test/KR-traj-arrays.npz b/2AA-1-big/test/KR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c3ecaf8af509ebc81b6bcbdc6aa4efcfadfcff33 --- /dev/null +++ b/2AA-1-big/test/KR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7d9163ee142ee8f74b5bdda322e67c2ae09bd41ec9e894722de27fb41cc54bbf +size 17602296 diff --git a/2AA-1-big/test/KR-traj-state0.pdb b/2AA-1-big/test/KR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ae57ba8e633bef0e4a938ff94b5c31a5aa288837 --- /dev/null +++ b/2AA-1-big/test/KR-traj-state0.pdb @@ -0,0 +1,53 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.650 1.441 -0.993 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.486 1.301 0.826 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 39 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 40 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 41 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 42 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 43 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 44 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 45 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 46 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 47 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 OXT ARG A 2 9.441 5.325 0.053 1.00 0.00 O +TER 50 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/test/KS-traj-arrays.npz b/2AA-1-big/test/KS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4754751412cc4b20397f3864b7802db201df338b --- /dev/null +++ b/2AA-1-big/test/KS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a2bdd02d66e9f05e2a0631444201280f46d066e14dd889e140b4a4907025f887 +size 13015896 diff --git a/2AA-1-big/test/KS-traj-state0.pdb b/2AA-1-big/test/KS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4622abc54b355eab1414e26e3d67b610e08f5cbe --- /dev/null +++ b/2AA-1-big/test/KS-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.488 1.306 0.830 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.648 1.442 -0.991 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 33 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 34 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT SER A 2 9.442 5.322 0.038 1.00 0.00 O +TER 37 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/test/LM-traj-arrays.npz b/2AA-1-big/test/LM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bfb83ef8562c69be45694b56fb70240942fb050f --- /dev/null +++ b/2AA-1-big/test/LM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:13aa90b1825b9d17a5b7e90cbea224985297a68ff372b60ac77fe4854a37f8b2 +size 14074296 diff --git a/2AA-1-big/test/LM-traj-state0.pdb b/2AA-1-big/test/LM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..84737bda4e4f85345d094c3ab41f35ae8b6a25b6 --- /dev/null +++ b/2AA-1-big/test/LM-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.644 1.436 -0.988 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.495 1.298 0.835 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 33 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 34 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 35 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 36 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 37 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT MET A 2 9.440 5.326 0.060 1.00 0.00 O +TER 40 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/test/LV-traj-arrays.npz b/2AA-1-big/test/LV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..73eba2fc565de1e307c276ce8cd1be6a670f1610 --- /dev/null +++ b/2AA-1-big/test/LV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:824dfb05c9d7e9df272f8363762d1d7d149d469a1e19d5daea49e61912d296fd +size 13721496 diff --git a/2AA-1-big/test/LV-traj-state0.pdb b/2AA-1-big/test/LV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9e77a866c67b24d7f68ab88026f78ccc7882863f --- /dev/null +++ b/2AA-1-big/test/LV-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.638 1.431 -0.983 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.497 1.300 0.838 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT VAL A 2 9.441 5.327 0.064 1.00 0.00 O +TER 39 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/test/LW-traj-arrays.npz b/2AA-1-big/test/LW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..49d1787d5fb56b5cc5623591b32881084d59b493 --- /dev/null +++ b/2AA-1-big/test/LW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eeea9910c413fa6764cc558c6df1d53d1e80e2d42c92d422c9413620d882818c +size 16543896 diff --git a/2AA-1-big/test/LW-traj-state0.pdb b/2AA-1-big/test/LW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c0cda26852f55267ab56d9717cae9db7649dffe8 --- /dev/null +++ b/2AA-1-big/test/LW-traj-state0.pdb @@ -0,0 +1,50 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.646 1.431 -0.988 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.298 0.835 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 31 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 32 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 33 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 34 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 35 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 36 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 37 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 38 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 39 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 40 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 41 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 42 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 43 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 44 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 OXT TRP A 2 9.435 5.332 0.033 1.00 0.00 O +TER 47 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/test/LY-traj-arrays.npz b/2AA-1-big/test/LY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..68a9027aa9873065cd3bce9658df3977268c9254 --- /dev/null +++ b/2AA-1-big/test/LY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8ead2d9d86098dd4f7bf7eb6cb073eae1f5360207e8827f5f730a3c8b0f9e574 +size 15485496 diff --git a/2AA-1-big/test/LY-traj-state0.pdb b/2AA-1-big/test/LY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b3f4b28f644d711b0fd66cd5ddce99ddb1193488 --- /dev/null +++ b/2AA-1-big/test/LY-traj-state0.pdb @@ -0,0 +1,47 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.495 1.298 0.835 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.647 1.434 -0.989 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 31 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 32 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 33 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 34 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 35 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 36 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 37 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 38 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 39 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 40 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 41 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 OXT TYR A 2 9.436 5.337 0.076 1.00 0.00 O +TER 44 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/test/MA-traj-arrays.npz b/2AA-1-big/test/MA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1414466e27538aa44a6beccff6b5b65b08a57fbe --- /dev/null +++ b/2AA-1-big/test/MA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0f6d89044196be16a7640bbdcabb074ddb12283ad090ddb18e3cbd7235dc33f9 +size 10899096 diff --git a/2AA-1-big/test/MA-traj-state0.pdb b/2AA-1-big/test/MA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..957dbac5a9ab65dda23a5d0851f056c23aa12742 --- /dev/null +++ b/2AA-1-big/test/MA-traj-state0.pdb @@ -0,0 +1,34 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.492 1.306 0.835 1.00 0.00 H +ATOM 3 H3 MET A 1 2.645 1.444 -0.989 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 OXT ALA A 2 9.443 5.308 0.005 1.00 0.00 O +TER 31 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/test/MC-traj-arrays.npz b/2AA-1-big/test/MC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c26aa0342e58d373811da4236f27f8262bc76038 --- /dev/null +++ b/2AA-1-big/test/MC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:484903e5d7a6ecee3ab90a38319869139b1ae8c92451f4d6e39f9188dbbfe191 +size 11251896 diff --git a/2AA-1-big/test/MC-traj-state0.pdb b/2AA-1-big/test/MC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f9e0a9f2fda6748ffce1b28778713500cef5f2ad --- /dev/null +++ b/2AA-1-big/test/MC-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.495 1.308 0.837 1.00 0.00 H +ATOM 3 H3 MET A 1 2.645 1.446 -0.989 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 28 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 29 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT CYS A 2 9.442 5.318 0.036 1.00 0.00 O +TER 32 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/ME-traj-arrays.npz b/2AA-1-big/test/ME-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..75a07d3739da38b44e372265575563ffc632c754 --- /dev/null +++ b/2AA-1-big/test/ME-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1928ff6a614b27191e06f1520d0d3e68a431ac13e0bf71e17680b60aaf2ffbd2 +size 12663096 diff --git a/2AA-1-big/test/ME-traj-state0.pdb b/2AA-1-big/test/ME-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c1da2099521f4d22da3f2669a6dd6d4d29a87244 --- /dev/null +++ b/2AA-1-big/test/ME-traj-state0.pdb @@ -0,0 +1,39 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.493 1.306 0.835 1.00 0.00 H +ATOM 3 H3 MET A 1 2.644 1.445 -0.988 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 31 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 32 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 33 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 OXT GLU A 2 9.440 5.326 0.058 1.00 0.00 O +TER 36 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/test/MI-traj-arrays.npz b/2AA-1-big/test/MI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d91289558b145534aef577d24a2500a7cbfb129d --- /dev/null +++ b/2AA-1-big/test/MI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fa6b11b789b7a248258cef2d1cfd572d0f29e111177804ae34c66340a36e9748 +size 14074296 diff --git a/2AA-1-big/test/MI-traj-state0.pdb b/2AA-1-big/test/MI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3d61b9eedea483df3b0d1e14031ad6d34deb33c6 --- /dev/null +++ b/2AA-1-big/test/MI-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.636 1.445 -0.983 1.00 0.00 H +ATOM 3 H3 MET A 1 2.499 1.303 0.840 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 25 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 26 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 27 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 28 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 29 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 30 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 31 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 32 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 33 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 34 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 35 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 36 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 37 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT ILE A 2 9.441 5.328 0.062 1.00 0.00 O +TER 40 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/test/MK-traj-arrays.npz b/2AA-1-big/test/MK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..00378befdfe2dae5935b7babfc138a9a4e35976a --- /dev/null +++ b/2AA-1-big/test/MK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2435068dd922d28e2b3b94ac89a70104f0b6363cbf56868d429a74d2f34f2ea6 +size 15132696 diff --git a/2AA-1-big/test/MK-traj-state0.pdb b/2AA-1-big/test/MK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ce924b59ff00b76b8d5431a86e4c875035be2993 --- /dev/null +++ b/2AA-1-big/test/MK-traj-state0.pdb @@ -0,0 +1,46 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.644 1.443 -0.988 1.00 0.00 H +ATOM 3 H3 MET A 1 2.493 1.307 0.836 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 34 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 35 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 36 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 37 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 38 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 39 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 40 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 OXT LYS A 2 9.441 5.325 0.054 1.00 0.00 O +TER 43 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/MV-traj-arrays.npz b/2AA-1-big/test/MV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cb347d4bd8b5e4d04653bbfb44e5a43c730b529f --- /dev/null +++ b/2AA-1-big/test/MV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:34999bb30dcbdc668d5e10ea19a5530cf8ee4708769942c37817016fcf4b9414 +size 13015896 diff --git a/2AA-1-big/test/MV-traj-state0.pdb b/2AA-1-big/test/MV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6fc94c1faaf485c41d53ca6dde4a04ae81f303bf --- /dev/null +++ b/2AA-1-big/test/MV-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.627 1.441 -0.976 1.00 0.00 H +ATOM 3 H3 MET A 1 2.507 1.307 0.850 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 27 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 28 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 29 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 30 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 33 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT VAL A 2 9.441 5.325 0.054 1.00 0.00 O +TER 37 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/test/MW-traj-arrays.npz b/2AA-1-big/test/MW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..73d96b2220771f559a47dbff9f84072e07f55b44 --- /dev/null +++ b/2AA-1-big/test/MW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cfd9d365be7a83a8487ee7ac1e19ff2e0b50ca95212d10eb3e8c1cb4ba809a8c +size 15838296 diff --git a/2AA-1-big/test/MW-traj-state0.pdb b/2AA-1-big/test/MW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..25582a4e06456d2dd95706b70d3e60f20aae72a6 --- /dev/null +++ b/2AA-1-big/test/MW-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.494 1.303 0.835 1.00 0.00 H +ATOM 3 H3 MET A 1 2.644 1.444 -0.988 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 29 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 30 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 31 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 32 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 33 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 34 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 35 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 36 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 37 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 38 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 39 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 40 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 41 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 42 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT TRP A 2 9.436 5.329 0.021 1.00 0.00 O +TER 45 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/test/MY-traj-arrays.npz b/2AA-1-big/test/MY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ecdc880d158bacaeb2a4fcfde52c2efba54032c4 --- /dev/null +++ b/2AA-1-big/test/MY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f9f5f1035865f30a5bb767d0342a3b1495d221fa9f8cf34e0afbf3d5b391980e +size 14779896 diff --git a/2AA-1-big/test/MY-traj-state0.pdb b/2AA-1-big/test/MY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c17ec77c5697b28f6adde4e96034b649622e9fc8 --- /dev/null +++ b/2AA-1-big/test/MY-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.644 1.436 -0.988 1.00 0.00 H +ATOM 3 H3 MET A 1 2.494 1.311 0.838 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 29 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 30 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 31 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 32 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 33 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 34 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 35 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 36 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 37 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 38 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 39 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT TYR A 2 9.437 5.334 0.065 1.00 0.00 O +TER 42 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/test/NC-traj-arrays.npz b/2AA-1-big/test/NC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..06f39cb43ca1a6727f29904e5550530907deb623 --- /dev/null +++ b/2AA-1-big/test/NC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:403a2ed3fe797d404477a7b67d2c8f2e87609ad4ca7cad2192c92bb94475ecd7 +size 10193496 diff --git a/2AA-1-big/test/NC-traj-state0.pdb b/2AA-1-big/test/NC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..773bd85d0332f494347506cc71434ee95ae8bc82 --- /dev/null +++ b/2AA-1-big/test/NC-traj-state0.pdb @@ -0,0 +1,32 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.646 1.447 -0.990 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.492 1.307 0.834 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 25 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 26 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 OXT CYS A 2 9.441 5.321 0.042 1.00 0.00 O +TER 29 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/NE-traj-arrays.npz b/2AA-1-big/test/NE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a8b26c5d62c8982abaea155c42efe3ca1857f992 --- /dev/null +++ b/2AA-1-big/test/NE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8478b1867aa7f106bf084c9df1b6df3f9ad1f352d977d6a7e17fb159e80ee549 +size 11604696 diff --git a/2AA-1-big/test/NE-traj-state0.pdb b/2AA-1-big/test/NE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8a48acbcf06cdd6b7ae8eb16c3dee58f629ad642 --- /dev/null +++ b/2AA-1-big/test/NE-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.646 1.447 -0.990 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.493 1.307 0.836 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 OXT GLU A 2 9.440 5.329 0.063 1.00 0.00 O +TER 33 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/test/NF-traj-arrays.npz b/2AA-1-big/test/NF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..867994813d54f39da6145651c4116f12a1816430 --- /dev/null +++ b/2AA-1-big/test/NF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:08adb885fe1bccf4c80fa6848e325707e85fb21f00679fa1e0a5c29c18e47932 +size 13368696 diff --git a/2AA-1-big/test/NF-traj-state0.pdb b/2AA-1-big/test/NF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2c12c8bd941e4ac80541604fc8b07ee31cfb13c5 --- /dev/null +++ b/2AA-1-big/test/NF-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.650 1.449 -0.993 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.489 1.307 0.832 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 26 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 27 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 28 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 29 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 30 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 31 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 32 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 33 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 34 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 35 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT PHE A 2 9.437 5.333 0.076 1.00 0.00 O +TER 38 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/test/NK-traj-arrays.npz b/2AA-1-big/test/NK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..876285f2beca1088ed077f48b9bb396a78518717 --- /dev/null +++ b/2AA-1-big/test/NK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e46f3247f68341c42443f32500333431cc153a92b37e52994996d17faec7591a +size 14074296 diff --git a/2AA-1-big/test/NK-traj-state0.pdb b/2AA-1-big/test/NK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..642c77c4056167b829c01e57427535f97b9a639e --- /dev/null +++ b/2AA-1-big/test/NK-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.496 1.310 0.839 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.644 1.443 -0.988 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT LYS A 2 9.440 5.327 0.059 1.00 0.00 O +TER 40 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/NQ-traj-arrays.npz b/2AA-1-big/test/NQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fb4e9da939be25e38207362006a9314ba20c3cb1 --- /dev/null +++ b/2AA-1-big/test/NQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4a58818b498d982918c4ba7ecb7a545553a38dc1021c37537977f13c5f06ec2e +size 12310296 diff --git a/2AA-1-big/test/NQ-traj-state0.pdb b/2AA-1-big/test/NQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dc82a0b5bfab1efcb251e9c5cb9246daa7320806 --- /dev/null +++ b/2AA-1-big/test/NQ-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.659 1.443 -0.999 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.480 1.310 0.823 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 28 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 29 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 30 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 31 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 32 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT GLN A 2 9.440 5.329 0.062 1.00 0.00 O +TER 35 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/test/NY-traj-arrays.npz b/2AA-1-big/test/NY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9d2a2aa3ea4643cc5a3b9658126995b9fde1effc --- /dev/null +++ b/2AA-1-big/test/NY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0ed26c5a8106cba3802eab64386cae57bb3b93966b07e768e8a61b9bc59b289a +size 13721496 diff --git a/2AA-1-big/test/NY-traj-state0.pdb b/2AA-1-big/test/NY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..91cb6cc1a1f24ef0b2ee9329352835a64ae201d4 --- /dev/null +++ b/2AA-1-big/test/NY-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.491 1.308 0.834 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.648 1.443 -0.991 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 26 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 27 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 28 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 29 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 30 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 31 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 32 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 33 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 34 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 35 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 36 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT TYR A 2 9.436 5.337 0.070 1.00 0.00 O +TER 39 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/test/QF-traj-arrays.npz b/2AA-1-big/test/QF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c13825873c828ead515aa3af957ee88ecef82b5a --- /dev/null +++ b/2AA-1-big/test/QF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed4be5ae0cc26fe24e774d7e61afb93fd210e4e64d93b4b1a4748996b121f664 +size 14427096 diff --git a/2AA-1-big/test/QF-traj-state0.pdb b/2AA-1-big/test/QF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..90118f9af589627a9d85952e05e5453d55a57917 --- /dev/null +++ b/2AA-1-big/test/QF-traj-state0.pdb @@ -0,0 +1,44 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.492 1.306 0.834 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.642 1.448 -0.988 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 29 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 30 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 31 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 32 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 33 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 34 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 35 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 36 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 37 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 38 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 OXT PHE A 2 9.437 5.331 0.070 1.00 0.00 O +TER 41 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/test/QG-traj-arrays.npz b/2AA-1-big/test/QG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0ec82eb297f0007eeb53c01e43e30223366568e2 --- /dev/null +++ b/2AA-1-big/test/QG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6367ceffadd87e672da5b5e6d8e1e0ef975faac8a416b2bea833f8cb10b9e8aa +size 9840696 diff --git a/2AA-1-big/test/QG-traj-state0.pdb b/2AA-1-big/test/QG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..17712a043539e9c4504040bc51a5cd246e65ee11 --- /dev/null +++ b/2AA-1-big/test/QG-traj-state0.pdb @@ -0,0 +1,31 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.651 1.445 -0.993 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.491 1.301 0.832 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 OXT GLY A 2 9.425 5.312 -0.021 1.00 0.00 O +TER 28 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/test/QM-traj-arrays.npz b/2AA-1-big/test/QM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9128003e1881682d1a05419753dfc3cc12667af0 --- /dev/null +++ b/2AA-1-big/test/QM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:23fb81182999e7d0bdfe62faca8f2c70b8a85ff7d9581e719ce03eddf1522954 +size 13368696 diff --git a/2AA-1-big/test/QM-traj-state0.pdb b/2AA-1-big/test/QM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6ec940a6d874fc62d633c8d5557f78acf50b23c5 --- /dev/null +++ b/2AA-1-big/test/QM-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.643 1.446 -0.988 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.492 1.304 0.833 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 31 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 32 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 33 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 34 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 35 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT MET A 2 9.441 5.324 0.049 1.00 0.00 O +TER 38 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/test/QQ-traj-arrays.npz b/2AA-1-big/test/QQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5bdd7372f37b806e8325a967756cf8eb9eff7f74 --- /dev/null +++ b/2AA-1-big/test/QQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0c862868f6bb9a67593b922844b3b853ddcec53f1c9f7ccd0a339d56e5b56daf +size 13368696 diff --git a/2AA-1-big/test/QQ-traj-state0.pdb b/2AA-1-big/test/QQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7bc752a852dc9bbd9f7a0d1b6cc0afb6cf1a4c73 --- /dev/null +++ b/2AA-1-big/test/QQ-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.646 1.446 -0.990 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.490 1.304 0.832 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 31 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 32 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 33 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 34 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 35 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT GLN A 2 9.440 5.326 0.057 1.00 0.00 O +TER 38 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/test/QW-traj-arrays.npz b/2AA-1-big/test/QW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a8e7c340cba3efe1e80501807f9aa39f346fbecc --- /dev/null +++ b/2AA-1-big/test/QW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e1eca9865d977b34018f5c97a4f84a9dc8cfd6ab69d9982cbd365480bf7d5cf +size 15838296 diff --git a/2AA-1-big/test/QW-traj-state0.pdb b/2AA-1-big/test/QW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0661d94330882a4d2195164d4d2d1e61fb870f9b --- /dev/null +++ b/2AA-1-big/test/QW-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.491 1.303 0.833 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.648 1.445 -0.991 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 29 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 30 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 31 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 32 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 33 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 34 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 35 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 36 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 37 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 38 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 39 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 40 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 41 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 42 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT TRP A 2 9.436 5.330 0.021 1.00 0.00 O +TER 45 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/test/RC-traj-arrays.npz b/2AA-1-big/test/RC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0f88a398b73e8f99d74970d9d5f7f6e8f58441f3 --- /dev/null +++ b/2AA-1-big/test/RC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:838350e5e7cee4ca3b3287e0b99d60d8b538d3c12fa15bda88be5f3f2a00c6bd +size 13721496 diff --git a/2AA-1-big/test/RC-traj-state0.pdb b/2AA-1-big/test/RC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e9b9761712780e66938333748b0cba8c8d336570 --- /dev/null +++ b/2AA-1-big/test/RC-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.650 1.445 -0.993 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.487 1.301 0.828 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 35 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 36 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT CYS A 2 9.442 5.318 0.032 1.00 0.00 O +TER 39 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/RF-traj-arrays.npz b/2AA-1-big/test/RF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e8ef56e8b04d64d88e33392afd819c6f11749aae --- /dev/null +++ b/2AA-1-big/test/RF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b0b304ee782a03590d5fbe1c7559e320491bf65542f9facb181f2baff38dc0c7 +size 16896696 diff --git a/2AA-1-big/test/RF-traj-state0.pdb b/2AA-1-big/test/RF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cbb347e11f76e8e41cbfe187d57c84ca00333e37 --- /dev/null +++ b/2AA-1-big/test/RF-traj-state0.pdb @@ -0,0 +1,51 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.487 1.299 0.827 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.648 1.443 -0.992 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 36 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 37 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 38 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 39 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 40 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 41 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 42 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 43 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 44 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 45 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 OXT PHE A 2 9.437 5.330 0.066 1.00 0.00 O +TER 48 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/test/RL-traj-arrays.npz b/2AA-1-big/test/RL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ec76c32ffda0302629ffe1cf9fa326dd42c7cb59 --- /dev/null +++ b/2AA-1-big/test/RL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8678c56fa32e0b1cf51917b5daa68f19db0d2d17e5fc32248af4a13c9c07d332 +size 16543896 diff --git a/2AA-1-big/test/RL-traj-state0.pdb b/2AA-1-big/test/RL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..93c88109033af0106320882de26b97270c78695e --- /dev/null +++ b/2AA-1-big/test/RL-traj-state0.pdb @@ -0,0 +1,50 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.648 1.443 -0.991 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.487 1.304 0.828 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 44 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 OXT LEU A 2 9.440 5.336 0.042 1.00 0.00 O +TER 47 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/test/RQ-traj-arrays.npz b/2AA-1-big/test/RQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..062ade500c2ee32cba339cfbf5ad20aa82bb1329 --- /dev/null +++ b/2AA-1-big/test/RQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b1e4ff71becb8da2650a00f4ec77c7f78aa14c7c921aec6ac09394c31d52fbaa +size 15838296 diff --git a/2AA-1-big/test/RQ-traj-state0.pdb b/2AA-1-big/test/RQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3e49b0dd56cf07866c75321847e3a2d44a3cbc6c --- /dev/null +++ b/2AA-1-big/test/RQ-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.487 1.301 0.828 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.651 1.443 -0.993 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 38 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 39 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 40 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 41 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 42 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT GLN A 2 9.441 5.326 0.052 1.00 0.00 O +TER 45 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/test/RT-traj-arrays.npz b/2AA-1-big/test/RT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..86a3c557986bff48eebf09e23e28898d79affbd6 --- /dev/null +++ b/2AA-1-big/test/RT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dbd66476db4eee114697d95eb2cc853c7ed93e5b1b4d90e796873394c32ea4c7 +size 14779896 diff --git a/2AA-1-big/test/RT-traj-state0.pdb b/2AA-1-big/test/RT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..da10232d4635d0e7741248cda98c11c1b83f59ef --- /dev/null +++ b/2AA-1-big/test/RT-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.640 1.444 -0.986 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.493 1.308 0.836 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 33 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 34 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 35 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 36 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 37 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 38 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 39 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT THR A 2 9.443 5.318 0.021 1.00 0.00 O +TER 42 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/test/RV-traj-arrays.npz b/2AA-1-big/test/RV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2c1c83d4f05d0bf1c3bbef50079dc008521c5fde --- /dev/null +++ b/2AA-1-big/test/RV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:38f927fbcd5d723dc37218c0ecca84e4b3968641b35bf6010e521a1fc177fbc6 +size 15485496 diff --git a/2AA-1-big/test/RV-traj-state0.pdb b/2AA-1-big/test/RV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d0012334d2e57205fa99a6e8251d1ecef861c5c --- /dev/null +++ b/2AA-1-big/test/RV-traj-state0.pdb @@ -0,0 +1,47 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.643 1.436 -0.987 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.493 1.298 0.833 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 41 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 OXT VAL A 2 9.442 5.325 0.050 1.00 0.00 O +TER 44 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/test/RY-traj-arrays.npz b/2AA-1-big/test/RY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5bb41f7b13857371f15223c7305bd83bf2e511cd --- /dev/null +++ b/2AA-1-big/test/RY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:539e1e2926a3868ce06be6478064f84c56400824a6066ffbd7224d2734d6fdbd +size 17249496 diff --git a/2AA-1-big/test/RY-traj-state0.pdb b/2AA-1-big/test/RY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..18d1a4b7a0bf01ae522b04f1443bfd2bdd2c30b8 --- /dev/null +++ b/2AA-1-big/test/RY-traj-state0.pdb @@ -0,0 +1,52 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.489 1.299 0.829 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.646 1.440 -0.990 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 35 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 36 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 37 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 38 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 39 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 40 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 41 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 42 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 43 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 44 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 45 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 46 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 47 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 48 OXT TYR A 2 9.437 5.334 0.060 1.00 0.00 O +TER 49 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/test/SD-traj-arrays.npz b/2AA-1-big/test/SD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1ad2f2211157aca0949147f7b6e1866d9dcf5f5e --- /dev/null +++ b/2AA-1-big/test/SD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e38eb075dd5d639f6ff20f0826552ea0c18280552afd25299716c0abd8775d73 +size 9487896 diff --git a/2AA-1-big/test/SD-traj-state0.pdb b/2AA-1-big/test/SD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9c34370eedf3f26dbd5801b8228456eec2717a73 --- /dev/null +++ b/2AA-1-big/test/SD-traj-state0.pdb @@ -0,0 +1,30 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.495 1.312 0.838 1.00 0.00 H +ATOM 3 H3 SER A 1 2.647 1.447 -0.991 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 OXT ASP A 2 9.436 5.331 0.110 1.00 0.00 O +TER 27 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/test/SQ-traj-arrays.npz b/2AA-1-big/test/SQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f3de1d4e156c96f1f76e8619279d27ec5af26a8b --- /dev/null +++ b/2AA-1-big/test/SQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:984c97861d11576e4f4720abaf3086204bba1f04c7d17b4f94daacfe0bf4687a +size 11251896 diff --git a/2AA-1-big/test/SQ-traj-state0.pdb b/2AA-1-big/test/SQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dbf8b6c07bb7e50e671661ecb41bfbad9f93f6e5 --- /dev/null +++ b/2AA-1-big/test/SQ-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.642 1.448 -0.987 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.312 0.838 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 25 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 26 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 27 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 28 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 29 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT GLN A 2 9.440 5.326 0.072 1.00 0.00 O +TER 32 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/test/ST-traj-arrays.npz b/2AA-1-big/test/ST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7a21872ba609658bfc547b96c2b194fe3f4e58bc --- /dev/null +++ b/2AA-1-big/test/ST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5268d8639c294127ef5b693b3adac903279be06c390ef1525658f89799ab8278 +size 10193496 diff --git a/2AA-1-big/test/ST-traj-state0.pdb b/2AA-1-big/test/ST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c3f690464c9d7e89566445c7196e569b8db08349 --- /dev/null +++ b/2AA-1-big/test/ST-traj-state0.pdb @@ -0,0 +1,32 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.629 1.449 -0.978 1.00 0.00 H +ATOM 3 H3 SER A 1 2.501 1.311 0.844 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 OXT THR A 2 9.443 5.319 0.040 1.00 0.00 O +TER 29 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/test/SY-traj-arrays.npz b/2AA-1-big/test/SY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c2531ef8f8cfa3e1b57da7a3104d93f0adc1f79a --- /dev/null +++ b/2AA-1-big/test/SY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1e9e2469777716f5a7ed472e679f783f88482aac29c1c99f51467d52bf154190 +size 12663096 diff --git a/2AA-1-big/test/SY-traj-state0.pdb b/2AA-1-big/test/SY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..adfc37aaef4fa3d89c5458c7d6be7ae3170432f1 --- /dev/null +++ b/2AA-1-big/test/SY-traj-state0.pdb @@ -0,0 +1,39 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.498 1.310 0.841 1.00 0.00 H +ATOM 3 H3 SER A 1 2.631 1.451 -0.980 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 23 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 24 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 25 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 26 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 27 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 28 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 29 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 30 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 31 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 32 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 33 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 OXT TYR A 2 9.436 5.334 0.081 1.00 0.00 O +TER 36 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/test/TA-traj-arrays.npz b/2AA-1-big/test/TA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6c5046f748ed65355787a5b77336a64c84b9ac79 --- /dev/null +++ b/2AA-1-big/test/TA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7d5734f5053bc10d7d0b7d963805ad2ceb622aabfca21f3544fbbc38b777e72b +size 9840696 diff --git a/2AA-1-big/test/TA-traj-state0.pdb b/2AA-1-big/test/TA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1a947abcdf713c3f9495732125dda1ee89ca10f2 --- /dev/null +++ b/2AA-1-big/test/TA-traj-state0.pdb @@ -0,0 +1,31 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.529 1.113 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.683 1.452 -1.016 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 OXT ALA A 2 9.443 5.308 0.023 1.00 0.00 O +TER 28 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/test/TD-traj-arrays.npz b/2AA-1-big/test/TD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7795da95f683390a862f8eef92e6da8074e47339 --- /dev/null +++ b/2AA-1-big/test/TD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:beffefe2cc7fb91f2defda275757e40d2e877c9e31a7252f65ae7b14bef1bd91 +size 10546296 diff --git a/2AA-1-big/test/TD-traj-state0.pdb b/2AA-1-big/test/TD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..05cb013b17fd6ae61638dec2e27fe623de59bc9d --- /dev/null +++ b/2AA-1-big/test/TD-traj-state0.pdb @@ -0,0 +1,33 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.530 1.112 0.794 1.00 0.00 H +ATOM 3 H3 THR A 1 2.685 1.453 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 25 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 26 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 27 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 OXT ASP A 2 9.435 5.330 0.114 1.00 0.00 O +TER 30 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/test/TE-traj-arrays.npz b/2AA-1-big/test/TE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8736e7e5bb7928378a416a53a45f36476a6032f0 --- /dev/null +++ b/2AA-1-big/test/TE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:597580e69682fe917ee43bff1c768ec9f1558b85a2bfaaf7f2b46e276bfd643c +size 11604696 diff --git a/2AA-1-big/test/TE-traj-state0.pdb b/2AA-1-big/test/TE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..48c36d275c3893a5c1bc26fda81aa7ee62912133 --- /dev/null +++ b/2AA-1-big/test/TE-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.533 1.112 0.797 1.00 0.00 H +ATOM 3 H3 THR A 1 2.684 1.452 -1.016 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 28 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 29 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 30 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 OXT GLU A 2 9.439 5.326 0.077 1.00 0.00 O +TER 33 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/test/TF-traj-arrays.npz b/2AA-1-big/test/TF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bcc2da05d7f3ed4aeeeefd5b09211ecbbf400784 --- /dev/null +++ b/2AA-1-big/test/TF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:739b777b73cb0d880764891efbc1049e1ecc25d98a6adfc4864f7b475be34c4e +size 13368696 diff --git a/2AA-1-big/test/TF-traj-state0.pdb b/2AA-1-big/test/TF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..84b4bc3847d6ec76ed7ef8c08f1a65cae864f986 --- /dev/null +++ b/2AA-1-big/test/TF-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.684 1.450 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.533 1.114 0.798 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 26 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 27 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 28 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 29 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 30 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 31 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 32 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 33 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 34 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 35 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT PHE A 2 9.436 5.329 0.091 1.00 0.00 O +TER 38 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/test/TI-traj-arrays.npz b/2AA-1-big/test/TI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4ae1dfcd314a8c5b52d08f980f6622f29d3e8e3b --- /dev/null +++ b/2AA-1-big/test/TI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bab82025856ed7e7f7c4fad4a6a533fd7df384db37179f37c28702fb182eb328 +size 13015896 diff --git a/2AA-1-big/test/TI-traj-state0.pdb b/2AA-1-big/test/TI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6a5665d82a22dcd2984f8e3639c8651c1eee11f6 --- /dev/null +++ b/2AA-1-big/test/TI-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.535 1.114 0.801 1.00 0.00 H +ATOM 3 H3 THR A 1 2.680 1.450 -1.014 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 22 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 23 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 24 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 25 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 26 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 27 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 28 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 29 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 30 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 31 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 32 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 33 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 34 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT ILE A 2 9.440 5.327 0.080 1.00 0.00 O +TER 37 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/test/TK-traj-arrays.npz b/2AA-1-big/test/TK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..da73ba9e5642f21867fc10989a790c93d86d0bca --- /dev/null +++ b/2AA-1-big/test/TK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9a641839da22602486bddeffc4a2ee8cdb85cd04dc315c356ad8aee0b9bb1a91 +size 14074296 diff --git a/2AA-1-big/test/TK-traj-state0.pdb b/2AA-1-big/test/TK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bb2f863164b269804b3c36e56f51fea91880dc30 --- /dev/null +++ b/2AA-1-big/test/TK-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.687 1.453 -1.018 1.00 0.00 H +ATOM 3 H3 THR A 1 2.531 1.109 0.794 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 31 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 32 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 33 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 34 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 35 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 36 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 37 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT LYS A 2 9.439 5.324 0.073 1.00 0.00 O +TER 40 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/test/TT-traj-arrays.npz b/2AA-1-big/test/TT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a0c2a805e2007d8c2c1fb316bf7df4307186e7fb --- /dev/null +++ b/2AA-1-big/test/TT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:08af3854360bb7978168aef022036c8c2e8afe39cf7d094a6a0c5a70e02edf80 +size 11251896 diff --git a/2AA-1-big/test/TT-traj-state0.pdb b/2AA-1-big/test/TT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..996655833e0a906d240104615a4db936607e3f01 --- /dev/null +++ b/2AA-1-big/test/TT-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.670 1.452 -1.007 1.00 0.00 H +ATOM 3 H3 THR A 1 2.537 1.114 0.803 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 23 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 24 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 25 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 26 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 27 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 28 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 29 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT THR A 2 9.443 5.318 0.043 1.00 0.00 O +TER 32 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/test/TY-traj-arrays.npz b/2AA-1-big/test/TY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c7e8f766ff0630d0a3196550bf0cba0c2cb5805f --- /dev/null +++ b/2AA-1-big/test/TY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b866c2d554fd3f993f06c05adb4f8cac1e324d108d9d8eaf4ec325063af8cfce +size 13721496 diff --git a/2AA-1-big/test/TY-traj-state0.pdb b/2AA-1-big/test/TY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bda2440a02dcfc9044029cf0964f4115e2880d6b --- /dev/null +++ b/2AA-1-big/test/TY-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.528 1.111 0.792 1.00 0.00 H +ATOM 3 H3 THR A 1 2.682 1.458 -1.016 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 25 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 26 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 27 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 28 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 29 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 30 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 31 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 32 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 33 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 34 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 35 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 36 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT TYR A 2 9.435 5.333 0.085 1.00 0.00 O +TER 39 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/test/VV-traj-arrays.npz b/2AA-1-big/test/VV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..38a633d124c7cd528722e5100fe99722cd74326e --- /dev/null +++ b/2AA-1-big/test/VV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:38ffc7bf81f1522659e380517239c4dc69d2976b7e81651fbfa086f1df137b72 +size 12663096 diff --git a/2AA-1-big/test/VV-traj-state0.pdb b/2AA-1-big/test/VV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a827f5434944193bf786ae2940816b87cd9e3486 --- /dev/null +++ b/2AA-1-big/test/VV-traj-state0.pdb @@ -0,0 +1,39 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.780 1.459 -1.075 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.338 1.278 0.633 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 26 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 27 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 28 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 29 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 31 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 32 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 OXT VAL A 2 9.441 5.326 0.068 1.00 0.00 O +TER 36 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/test/WF-traj-arrays.npz b/2AA-1-big/test/WF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c592c5a4620c69cb6d6f3d7add05ce02c8e00efb --- /dev/null +++ b/2AA-1-big/test/WF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0b6dd94017411ad8a4fbf3258725650ce5d757a87c97e51ee2cf7c0f2be6f64e +size 16896696 diff --git a/2AA-1-big/test/WF-traj-state0.pdb b/2AA-1-big/test/WF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..79cd88f1a532ef1780669e6fb002795d15920c2d --- /dev/null +++ b/2AA-1-big/test/WF-traj-state0.pdb @@ -0,0 +1,51 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.499 1.309 0.842 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.622 1.438 -0.973 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 36 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 37 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 38 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 39 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 40 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 41 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 42 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 43 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 44 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 45 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 OXT PHE A 2 9.472 5.223 0.078 1.00 0.00 O +TER 48 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/test/WI-traj-arrays.npz b/2AA-1-big/test/WI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9664aeeadafd736f230e5a0e1ca827aa22f13e37 --- /dev/null +++ b/2AA-1-big/test/WI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a3e25052e44992c9f7dffb41f227a99f0d5725dbae7f37ac43b184dbcbf68b22 +size 16543896 diff --git a/2AA-1-big/test/WI-traj-state0.pdb b/2AA-1-big/test/WI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..196144134d4b9e2008c39037bdb1c1d4d10cd061 --- /dev/null +++ b/2AA-1-big/test/WI-traj-state0.pdb @@ -0,0 +1,50 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.626 1.433 -0.975 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.504 1.301 0.845 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 32 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 33 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 34 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 35 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 36 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 37 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 38 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 39 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 40 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 41 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 42 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 43 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 44 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 OXT ILE A 2 9.443 5.321 0.081 1.00 0.00 O +TER 47 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/test/YA-traj-arrays.npz b/2AA-1-big/test/YA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c5e507511dd3c39ca17b8611972dcb7963a94653 --- /dev/null +++ b/2AA-1-big/test/YA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:30afc816e2e0ea82291c3b396c9cd815bf6c779b0e3d7222b0375a88ae992fef +size 12310296 diff --git a/2AA-1-big/test/YA-traj-state0.pdb b/2AA-1-big/test/YA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6406b9d9f550a29336f217cec2f47dad666bc8bc --- /dev/null +++ b/2AA-1-big/test/YA-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.496 1.306 0.838 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.638 1.438 -0.984 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 31 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 32 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT ALA A 2 9.444 5.305 -0.020 1.00 0.00 O +TER 35 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/test/YD-traj-arrays.npz b/2AA-1-big/test/YD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eca718b114fdad69b86f5930415e400096d6fc9b --- /dev/null +++ b/2AA-1-big/test/YD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dc85fda044ec58fdbb094f5818592dab85cb0a7b12f9ce77e54e121db381e916 +size 13015896 diff --git a/2AA-1-big/test/YD-traj-state0.pdb b/2AA-1-big/test/YD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5f0bd3af0898f855c078e9f2a251c8aec4fb7d78 --- /dev/null +++ b/2AA-1-big/test/YD-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.492 1.307 0.835 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.642 1.437 -0.986 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 32 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 33 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 34 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT ASP A 2 9.440 5.327 0.069 1.00 0.00 O +TER 37 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/test/YI-traj-arrays.npz b/2AA-1-big/test/YI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..162994a6f66207d08294445536218957af4c4894 --- /dev/null +++ b/2AA-1-big/test/YI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:33420dbf7e26a04232bb9b0817db1b32e0c9dece35debf5a789fa92ea6ed80ba +size 15485496 diff --git a/2AA-1-big/test/YI-traj-state0.pdb b/2AA-1-big/test/YI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e1a9b122ce2b1cf38c81fa4e69772f9db351b13b --- /dev/null +++ b/2AA-1-big/test/YI-traj-state0.pdb @@ -0,0 +1,47 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.497 1.305 0.839 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.633 1.440 -0.980 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 29 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 30 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 31 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 32 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 33 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 34 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 35 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 36 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 37 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 38 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 39 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 40 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 41 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 OXT ILE A 2 9.443 5.324 0.037 1.00 0.00 O +TER 44 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/test/YL-traj-arrays.npz b/2AA-1-big/test/YL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e087361772094c9b4b44482418257f90e91b966c --- /dev/null +++ b/2AA-1-big/test/YL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:61ef284485891727e8523a339861442825861255528fb0be8513b5506f148ef2 +size 15485496 diff --git a/2AA-1-big/test/YL-traj-state0.pdb b/2AA-1-big/test/YL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6521baeb7631ff264db1b35214bc96512fe4c8b3 --- /dev/null +++ b/2AA-1-big/test/YL-traj-state0.pdb @@ -0,0 +1,47 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.499 1.315 0.843 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.635 1.432 -0.981 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 34 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 35 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 36 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 37 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 39 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 40 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 41 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 OXT LEU A 2 9.442 5.333 0.021 1.00 0.00 O +TER 44 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/AA-traj-arrays.npz b/2AA-1-big/train/AA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7056c906fd11c4544a278d1e6ccc3373ce79c2a5 --- /dev/null +++ b/2AA-1-big/train/AA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9125800b6c56f1220639e375993123f5930872aea3f7b941be25b04b8ffdbda2 +size 8429496 diff --git a/2AA-1-big/train/AA-traj-state0.pdb b/2AA-1-big/train/AA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..152ab438fc30b48004031d0f21312df6a23b720b --- /dev/null +++ b/2AA-1-big/train/AA-traj-state0.pdb @@ -0,0 +1,27 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.494 1.312 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.643 1.449 -0.988 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 19 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 22 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 23 OXT ALA A 2 9.442 5.307 0.024 1.00 0.00 O +TER 24 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/train/AE-traj-arrays.npz b/2AA-1-big/train/AE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d7e4606234febef843ba7f58225dbc9fbbdae90d --- /dev/null +++ b/2AA-1-big/train/AE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8d731c7e25d6ca94fe36700736e778d5c4dabff5ceb03de49131048501da7dd8 +size 10193496 diff --git a/2AA-1-big/train/AE-traj-state0.pdb b/2AA-1-big/train/AE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a5ad8b7370882ecfa565d9d579976a6f7695176e --- /dev/null +++ b/2AA-1-big/train/AE-traj-state0.pdb @@ -0,0 +1,32 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.641 1.447 -0.986 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.495 1.312 0.838 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 24 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 25 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 26 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 OXT GLU A 2 9.439 5.325 0.078 1.00 0.00 O +TER 29 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/AF-traj-arrays.npz b/2AA-1-big/train/AF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f7fd6500a788d2027d2924807cf4a047bcc6a53e --- /dev/null +++ b/2AA-1-big/train/AF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a28d779254d699703a4fb4302984517f1e98d2fb6a50b14e8197d2e58cad853a +size 11957496 diff --git a/2AA-1-big/train/AF-traj-state0.pdb b/2AA-1-big/train/AF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..560f7014ad28ead5ae2235f41c3b523faef9a96d --- /dev/null +++ b/2AA-1-big/train/AF-traj-state0.pdb @@ -0,0 +1,37 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.495 1.314 0.839 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.647 1.446 -0.991 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 22 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 23 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 24 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 25 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 26 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 27 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 28 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 29 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 30 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 31 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 OXT PHE A 2 9.436 5.328 0.092 1.00 0.00 O +TER 34 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/AG-traj-arrays.npz b/2AA-1-big/train/AG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7358a8c2b59dfe714fdb15ccbfcc0b04d00d3b15 --- /dev/null +++ b/2AA-1-big/train/AG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ca5332a3845df0a351c994cd8bb9fd82120b952d598d998ba457f235ec537b15 +size 7371096 diff --git a/2AA-1-big/train/AG-traj-state0.pdb b/2AA-1-big/train/AG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8c3d33e1d6f1edabb6799fdc441e8a97be5c9d42 --- /dev/null +++ b/2AA-1-big/train/AG-traj-state0.pdb @@ -0,0 +1,24 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.648 1.452 -0.992 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.493 1.309 0.836 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 18 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 19 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 20 OXT GLY A 2 9.425 5.310 -0.001 1.00 0.00 O +TER 21 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/train/AI-traj-arrays.npz b/2AA-1-big/train/AI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b35f780e0d0935de978726dd43e30e2611fcdfe4 --- /dev/null +++ b/2AA-1-big/train/AI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2e050d0589d119a7e38f4265b992ba20479793647042c7da52c7ebaed0adb2ac +size 11604696 diff --git a/2AA-1-big/train/AI-traj-state0.pdb b/2AA-1-big/train/AI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..193305eb0d9bca43e71403ae01b842539730febf --- /dev/null +++ b/2AA-1-big/train/AI-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.497 1.311 0.840 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.637 1.446 -0.984 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 18 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 19 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 20 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 21 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 22 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 23 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 24 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 25 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 26 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 27 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 28 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 29 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 30 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 OXT ILE A 2 9.440 5.327 0.081 1.00 0.00 O +TER 33 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/AK-traj-arrays.npz b/2AA-1-big/train/AK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dedc59c823549eafd37d6773e1abb7d1f9042bc9 --- /dev/null +++ b/2AA-1-big/train/AK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:83b2ba1b8f26d6072520959178c20b2c2538bdcfd6d155e22ba39de148b56d5d +size 12663096 diff --git a/2AA-1-big/train/AK-traj-state0.pdb b/2AA-1-big/train/AK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d657e7134b4a17c02f4b8d0185eaff580dc7e021 --- /dev/null +++ b/2AA-1-big/train/AK-traj-state0.pdb @@ -0,0 +1,39 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.504 1.304 0.845 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.633 1.444 -0.981 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 24 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 25 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 26 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 27 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 28 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 29 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 30 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 31 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 32 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 33 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 OXT LYS A 2 9.439 5.324 0.074 1.00 0.00 O +TER 36 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/AL-traj-arrays.npz b/2AA-1-big/train/AL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..515005c9c7d07a21de0915c52bcf3cf1d6bf9059 --- /dev/null +++ b/2AA-1-big/train/AL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e618409d375b2ef61b77111fa186687ade51611ee496a4fe2a851d8657d3d54b +size 11604696 diff --git a/2AA-1-big/train/AL-traj-state0.pdb b/2AA-1-big/train/AL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e998b8d6ba397a4be456aca86da65667f6e301dd --- /dev/null +++ b/2AA-1-big/train/AL-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.640 1.442 -0.985 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.496 1.313 0.840 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 23 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 24 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 25 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 26 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 27 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 29 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 OXT LEU A 2 9.439 5.335 0.067 1.00 0.00 O +TER 33 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/AQ-traj-arrays.npz b/2AA-1-big/train/AQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..12f703526cde11e168770944245482ebf5008250 --- /dev/null +++ b/2AA-1-big/train/AQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14bcb4d35cf0a8a9c69fced77e68f7efa752f35b31124f46217d52618c0965b5 +size 10899096 diff --git a/2AA-1-big/train/AQ-traj-state0.pdb b/2AA-1-big/train/AQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ad3421b05385789ddf25c78c4296a1ff3d9b1957 --- /dev/null +++ b/2AA-1-big/train/AQ-traj-state0.pdb @@ -0,0 +1,34 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.495 1.310 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.642 1.449 -0.987 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 21 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 22 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 23 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 24 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 25 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 26 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 27 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 28 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 OXT GLN A 2 9.439 5.325 0.077 1.00 0.00 O +TER 31 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/AS-traj-arrays.npz b/2AA-1-big/train/AS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..02ae159cf45e52ee354dbd2b02ec25a00a92d496 --- /dev/null +++ b/2AA-1-big/train/AS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:217925a5f6d6cd4389cf8b67577d2b77995a41c0e51c2e8fec76c9259ca4836c +size 8782296 diff --git a/2AA-1-big/train/AS-traj-state0.pdb b/2AA-1-big/train/AS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..96adb3a9bf098bbee5a86a7ad9d1082f4b5b3bec --- /dev/null +++ b/2AA-1-big/train/AS-traj-state0.pdb @@ -0,0 +1,28 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.497 1.310 0.840 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.640 1.447 -0.986 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 21 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 22 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 OXT SER A 2 9.441 5.321 0.059 1.00 0.00 O +TER 25 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/train/AW-traj-arrays.npz b/2AA-1-big/train/AW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ba2ec915c0f6c346c402c1759ea813f5c22954e5 --- /dev/null +++ b/2AA-1-big/train/AW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7607851fdd8b69adfe57cdae744c9e4d69f62961de8cca77ffb843a5534eae4f +size 13368696 diff --git a/2AA-1-big/train/AW-traj-state0.pdb b/2AA-1-big/train/AW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..17eacc5cfe3cb3f8a2d647a525b3530711fabe79 --- /dev/null +++ b/2AA-1-big/train/AW-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.488 1.314 0.832 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.650 1.448 -0.993 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 21 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 22 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 23 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 24 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 25 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 26 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 27 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 28 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 29 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 30 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 31 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 32 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 33 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 34 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 35 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT TRP A 2 9.435 5.327 0.044 1.00 0.00 O +TER 38 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/train/AY-traj-arrays.npz b/2AA-1-big/train/AY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..63c58c1570b534cb04e562d6f83db984b106c794 --- /dev/null +++ b/2AA-1-big/train/AY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7c15be80a1f694df9ba5d0296b4e37b2abca96313941057df66abf3fc3ded4e4 +size 12310296 diff --git a/2AA-1-big/train/AY-traj-state0.pdb b/2AA-1-big/train/AY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a4cb0bc9c14a3d1cd606498e98820944ed76a4b2 --- /dev/null +++ b/2AA-1-big/train/AY-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.644 1.447 -0.988 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.492 1.312 0.836 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 21 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 22 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 23 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 24 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 25 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 26 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 27 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 28 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 29 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 30 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 31 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 32 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT TYR A 2 9.435 5.332 0.086 1.00 0.00 O +TER 35 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/CA-traj-arrays.npz b/2AA-1-big/train/CA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3be0c045ff9432ed3c0297cdbe8f60d4677d4f40 --- /dev/null +++ b/2AA-1-big/train/CA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1576605d563f3512f253c036a8c78e39f50a13def133c5cb14b3dbed4c3374e1 +size 8782296 diff --git a/2AA-1-big/train/CA-traj-state0.pdb b/2AA-1-big/train/CA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8ad0d0ef393dee828353f5fd5e27fc32df4db623 --- /dev/null +++ b/2AA-1-big/train/CA-traj-state0.pdb @@ -0,0 +1,28 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.495 1.314 0.838 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.645 1.448 -0.989 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 OXT ALA A 2 9.443 5.308 0.017 1.00 0.00 O +TER 25 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/train/CD-traj-arrays.npz b/2AA-1-big/train/CD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1974e4bd8c56605f319704197242c94d707b70d1 --- /dev/null +++ b/2AA-1-big/train/CD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8d619f18346f62721852f2aa32fe998c2451f201569831e82f49e7b89b0e8f60 +size 9487896 diff --git a/2AA-1-big/train/CD-traj-state0.pdb b/2AA-1-big/train/CD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..35427a9954151b29734aae10d2154e8965ac18c5 --- /dev/null +++ b/2AA-1-big/train/CD-traj-state0.pdb @@ -0,0 +1,30 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.640 1.450 -0.986 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.496 1.313 0.840 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 22 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 23 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 24 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 OXT ASP A 2 9.436 5.331 0.108 1.00 0.00 O +TER 27 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/train/CI-traj-arrays.npz b/2AA-1-big/train/CI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9669f3ea84f68a24b475de25d5bdd394e867d148 --- /dev/null +++ b/2AA-1-big/train/CI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e24337c1bd35f5f879e09ad556e7209125aea87a8ab53aafc581f2a0f2f0da3c +size 11957496 diff --git a/2AA-1-big/train/CI-traj-state0.pdb b/2AA-1-big/train/CI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a7510eff9da5dee2028aa95533efa424d31a6dcb --- /dev/null +++ b/2AA-1-big/train/CI-traj-state0.pdb @@ -0,0 +1,37 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.632 1.450 -0.980 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.502 1.312 0.845 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 19 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 20 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 21 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 22 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 23 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 24 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 25 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 26 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 27 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 28 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 29 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 30 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 31 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 OXT ILE A 2 9.440 5.328 0.074 1.00 0.00 O +TER 34 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/CL-traj-arrays.npz b/2AA-1-big/train/CL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0a62f0d6de6f29f260e6bafa0407e86dbdba7e33 --- /dev/null +++ b/2AA-1-big/train/CL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5e10e779ef097a67b0e6ee36ea3b0f09ce76a480a125626d4bcdc1be40a1b966 +size 11957496 diff --git a/2AA-1-big/train/CL-traj-state0.pdb b/2AA-1-big/train/CL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f9b0bc752416a067d759d8925a8d69184172776b --- /dev/null +++ b/2AA-1-big/train/CL-traj-state0.pdb @@ -0,0 +1,37 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.640 1.449 -0.986 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.495 1.310 0.838 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 24 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 25 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 26 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 27 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 29 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 30 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 OXT LEU A 2 9.439 5.337 0.060 1.00 0.00 O +TER 34 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/CP-traj-arrays.npz b/2AA-1-big/train/CP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..80d71c0fe19d7b687c08208835ca4a6acf6ad13a --- /dev/null +++ b/2AA-1-big/train/CP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:62fef471a47a661296dcac2bf012a499e2c8f08a271433acbd73994391c39492 +size 10193496 diff --git a/2AA-1-big/train/CP-traj-state0.pdb b/2AA-1-big/train/CP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..14047071fe8dc338f67b89a2c9a8dcf63da23bef --- /dev/null +++ b/2AA-1-big/train/CP-traj-state0.pdb @@ -0,0 +1,32 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.494 1.310 0.837 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.646 1.442 -0.990 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 16 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 17 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 18 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 19 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 20 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 21 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 22 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 23 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 24 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 25 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 26 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 27 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 28 OXT PRO A 2 9.443 3.186 1.322 1.00 0.00 O +TER 29 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/train/CQ-traj-arrays.npz b/2AA-1-big/train/CQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..40f225d5b477b8c03bc1d8ad98f4e6ff8b1783b1 --- /dev/null +++ b/2AA-1-big/train/CQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:78d13cad30d56e26cbecc845f1264d063676cd15e6b0845d88470df672eb2c76 +size 11251896 diff --git a/2AA-1-big/train/CQ-traj-state0.pdb b/2AA-1-big/train/CQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fe7d162c27dba58652cf99b1d9723a4df5ccb970 --- /dev/null +++ b/2AA-1-big/train/CQ-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.496 1.315 0.841 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.639 1.451 -0.985 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 25 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 26 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 27 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 28 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 29 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT GLN A 2 9.440 5.326 0.069 1.00 0.00 O +TER 32 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/CT-traj-arrays.npz b/2AA-1-big/train/CT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..606158fb42cfe12391a137b1e9e50d3c95e63af4 --- /dev/null +++ b/2AA-1-big/train/CT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1c2892dc20c491e1fafadb9cc16baafc14588d8b6c4a6c2568bc1a1ab7a1fe41 +size 10193496 diff --git a/2AA-1-big/train/CT-traj-state0.pdb b/2AA-1-big/train/CT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fb0a750adb83d4f274c6cdf189e1e3371ab70d1d --- /dev/null +++ b/2AA-1-big/train/CT-traj-state0.pdb @@ -0,0 +1,32 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.503 1.312 0.846 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.629 1.449 -0.978 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 20 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 21 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 22 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 23 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 24 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 25 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 26 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 OXT THR A 2 9.443 5.319 0.037 1.00 0.00 O +TER 29 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/CY-traj-arrays.npz b/2AA-1-big/train/CY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2cf6ac092a39ea3d60d7b6d00ed5b9cc276aea3e --- /dev/null +++ b/2AA-1-big/train/CY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5cdac8753e52dc51d4ebd80465ec75a824aa170c8c78733e2a759e5401635f56 +size 12663096 diff --git a/2AA-1-big/train/CY-traj-state0.pdb b/2AA-1-big/train/CY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f277079b535424256e6d5897f8b98364cf28ffed --- /dev/null +++ b/2AA-1-big/train/CY-traj-state0.pdb @@ -0,0 +1,39 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.644 1.448 -0.988 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.495 1.314 0.839 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 23 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 24 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 25 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 26 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 27 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 28 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 29 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 30 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 31 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 32 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 33 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 OXT TYR A 2 9.436 5.334 0.078 1.00 0.00 O +TER 36 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/DA-traj-arrays.npz b/2AA-1-big/train/DA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5fcd5070046acd616bd5114d6a8bbfb28b89201f --- /dev/null +++ b/2AA-1-big/train/DA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e51e80ca219f33f811f3024243d1647ed8368ad3370295de8ea42725f9548029 +size 9135096 diff --git a/2AA-1-big/train/DA-traj-state0.pdb b/2AA-1-big/train/DA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..389874b7f665674a30e65a83ce764c1bf608b977 --- /dev/null +++ b/2AA-1-big/train/DA-traj-state0.pdb @@ -0,0 +1,29 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.645 1.442 -0.989 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.493 1.316 0.837 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 22 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 OXT ALA A 2 9.443 5.311 0.006 1.00 0.00 O +TER 26 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/train/DC-traj-arrays.npz b/2AA-1-big/train/DC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9e35028aaea631a8e964a7a1a134d7abc1a5ed85 --- /dev/null +++ b/2AA-1-big/train/DC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:163e7fe3dd763ec9561c415895b9be9cfbc63a348580096a64f4c0660f59ca6f +size 9487896 diff --git a/2AA-1-big/train/DC-traj-state0.pdb b/2AA-1-big/train/DC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f7300173f1099b35e17ba755273f8f039133c598 --- /dev/null +++ b/2AA-1-big/train/DC-traj-state0.pdb @@ -0,0 +1,30 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.494 1.312 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.645 1.445 -0.989 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 23 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 24 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 OXT CYS A 2 9.442 5.321 0.037 1.00 0.00 O +TER 27 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/DE-traj-arrays.npz b/2AA-1-big/train/DE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4b8904af4d53c9358a3eddab2b41cec8741c00e1 --- /dev/null +++ b/2AA-1-big/train/DE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6335d5ba3c6ee3e61f23bc0b32b0a9ae6ba89f60946a40caea6a2f99b3795862 +size 10899096 diff --git a/2AA-1-big/train/DE-traj-state0.pdb b/2AA-1-big/train/DE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d8a7e7bd98d569bf7f27e303b9d611960fa109a1 --- /dev/null +++ b/2AA-1-big/train/DE-traj-state0.pdb @@ -0,0 +1,34 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.640 1.453 -0.986 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.493 1.309 0.836 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 25 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 26 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 27 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 28 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 OXT GLU A 2 9.440 5.329 0.059 1.00 0.00 O +TER 31 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/DF-traj-arrays.npz b/2AA-1-big/train/DF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..efd7352f74ec3e5017565e536bdb9ee56610c459 --- /dev/null +++ b/2AA-1-big/train/DF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad3a59d7e49e5c0fb4907c78388fa7f1b2d5ad545ac1211e88259e42c784990a +size 12663096 diff --git a/2AA-1-big/train/DF-traj-state0.pdb b/2AA-1-big/train/DF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..46d5bfadc212ba40a7bbe2e1760bafbcf4c3094f --- /dev/null +++ b/2AA-1-big/train/DF-traj-state0.pdb @@ -0,0 +1,39 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.514 1.312 0.857 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.621 1.448 -0.971 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 23 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 24 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 25 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 26 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 27 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 28 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 29 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 30 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 31 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 32 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 33 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 OXT PHE A 2 9.437 5.333 0.072 1.00 0.00 O +TER 36 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/DG-traj-arrays.npz b/2AA-1-big/train/DG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4cf4c40f4c425aeaf291ffe203f945ed6f88d3a1 --- /dev/null +++ b/2AA-1-big/train/DG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a708e5357ad8814e0abbbc0b73b1451b5aad60ea2b76c90712dc08b7b03be982 +size 8076696 diff --git a/2AA-1-big/train/DG-traj-state0.pdb b/2AA-1-big/train/DG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..de7932f57ee4671b1eb9320936b875760ba19923 --- /dev/null +++ b/2AA-1-big/train/DG-traj-state0.pdb @@ -0,0 +1,26 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.648 1.447 -0.991 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.494 1.308 0.836 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 20 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 21 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 22 OXT GLY A 2 9.425 5.314 -0.019 1.00 0.00 O +TER 23 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/train/DI-traj-arrays.npz b/2AA-1-big/train/DI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8b533ddbf07ac707b703d7eb0f5d3df365d6f873 --- /dev/null +++ b/2AA-1-big/train/DI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:25bf06526f146d02d88583f14ef622c4cf115a414c2cebb4c939ac2703d8e80d +size 12310296 diff --git a/2AA-1-big/train/DI-traj-state0.pdb b/2AA-1-big/train/DI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..566c54924ed72c10d3eddac54a559eec676899b0 --- /dev/null +++ b/2AA-1-big/train/DI-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.640 1.443 -0.986 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.492 1.313 0.835 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 20 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 21 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 22 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 23 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 24 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 25 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 26 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 27 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 28 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 29 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 30 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 31 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 32 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT ILE A 2 9.441 5.330 0.063 1.00 0.00 O +TER 35 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/DM-traj-arrays.npz b/2AA-1-big/train/DM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a691c603d30a49389e08d82036cc59fecd5610b6 --- /dev/null +++ b/2AA-1-big/train/DM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9dbe54063b921ffeed3c411b675546643f9e3a36017519f0ad694c2d994af08f +size 11604696 diff --git a/2AA-1-big/train/DM-traj-state0.pdb b/2AA-1-big/train/DM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..33b8e1268559a5d845eee47197405adc55033b60 --- /dev/null +++ b/2AA-1-big/train/DM-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.496 1.312 0.840 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.642 1.447 -0.987 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 26 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 27 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 28 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 29 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 30 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 OXT MET A 2 9.441 5.326 0.051 1.00 0.00 O +TER 33 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/train/DN-traj-arrays.npz b/2AA-1-big/train/DN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7648b9eb7894d06585b7397ad5bc9a65336662af --- /dev/null +++ b/2AA-1-big/train/DN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3871868d59b3770094f17f6a3203e20bd78e5b74cd4d2c246522512db324796d +size 10546296 diff --git a/2AA-1-big/train/DN-traj-state0.pdb b/2AA-1-big/train/DN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ddc3c7b3a27be1cf96ae754f9f4e7ebe11904805 --- /dev/null +++ b/2AA-1-big/train/DN-traj-state0.pdb @@ -0,0 +1,33 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 -1.482 6.672 -1.319 1.00 0.00 H +ATOM 3 H3 ASP A 1 6.573 -4.412 2.247 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 23 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 24 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 25 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 26 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 27 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 OXT ASN A 2 9.439 5.336 0.062 1.00 0.00 O +TER 30 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/DP-traj-arrays.npz b/2AA-1-big/train/DP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..737c52e21888f3efbacd5a36966181a64ef34284 --- /dev/null +++ b/2AA-1-big/train/DP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:62ef1cc711eeca8c2a55677c3b48c8e13bb96f92d1077d86b90dc3096c237a5f +size 10546296 diff --git a/2AA-1-big/train/DP-traj-state0.pdb b/2AA-1-big/train/DP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..494a14d8cb701e5c95b7e3c386ccba19655cd577 --- /dev/null +++ b/2AA-1-big/train/DP-traj-state0.pdb @@ -0,0 +1,33 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.493 1.306 0.835 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.644 1.439 -0.988 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 17 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 18 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 19 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 20 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 21 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 22 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 23 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 24 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 25 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 26 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 27 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 28 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 29 OXT PRO A 2 9.444 3.180 1.320 1.00 0.00 O +TER 30 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/train/DS-traj-arrays.npz b/2AA-1-big/train/DS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9524fa42dc72e0c3fed2d138f2d7e35d8a61bf2d --- /dev/null +++ b/2AA-1-big/train/DS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6ef084b0d7f0b186f6dddb3f88c2a8964f9112335affc298a09271ac263dd939 +size 9487896 diff --git a/2AA-1-big/train/DS-traj-state0.pdb b/2AA-1-big/train/DS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1ca362f242af6ea1647a5bbd82352330e313cf1b --- /dev/null +++ b/2AA-1-big/train/DS-traj-state0.pdb @@ -0,0 +1,30 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.495 1.310 0.839 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 23 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 24 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 25 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 26 OXT SER A 2 9.442 5.324 0.041 1.00 0.00 O +TER 27 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/train/DV-traj-arrays.npz b/2AA-1-big/train/DV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..63742f93e79f2fb3ca48310d4e63ca4591df83af --- /dev/null +++ b/2AA-1-big/train/DV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:71f19d28d83f46a19d4c2379692eee52abaa035e3a3a57dfba578a0c5450e519 +size 11251896 diff --git a/2AA-1-big/train/DV-traj-state0.pdb b/2AA-1-big/train/DV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..963863ffad21eda545b42c85469241d9d471de84 --- /dev/null +++ b/2AA-1-big/train/DV-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.636 1.442 -0.982 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.499 1.310 0.843 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 22 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 23 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 24 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 25 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 28 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT VAL A 2 9.441 5.328 0.055 1.00 0.00 O +TER 32 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/train/DY-traj-arrays.npz b/2AA-1-big/train/DY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ea5ecec7a67920a61f1f3eef5dce20e22749b545 --- /dev/null +++ b/2AA-1-big/train/DY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:60e8fd1e94dff35fd73a955b39e170b12935ff6732d1b5b099f2b005da8b0206 +size 13015896 diff --git a/2AA-1-big/train/DY-traj-state0.pdb b/2AA-1-big/train/DY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c8610b561f3c9b476f956223d1236c140527f6c4 --- /dev/null +++ b/2AA-1-big/train/DY-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.495 1.308 0.837 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.643 1.449 -0.988 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 23 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 24 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 25 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 26 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 27 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 28 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 29 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 30 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 31 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 32 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 33 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 34 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT TYR A 2 9.436 5.337 0.066 1.00 0.00 O +TER 37 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/EA-traj-arrays.npz b/2AA-1-big/train/EA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e7d8ca2b357a2920b9b4990ba4e5f6d0f3bf3541 --- /dev/null +++ b/2AA-1-big/train/EA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f9a1aa202fdcc34fbedd7a84774585fd3e7ad31632c89434185da579c263ee3f +size 10193496 diff --git a/2AA-1-big/train/EA-traj-state0.pdb b/2AA-1-big/train/EA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..abe520685ab4e7639c70ce562a351a5b0c9c31fa --- /dev/null +++ b/2AA-1-big/train/EA-traj-state0.pdb @@ -0,0 +1,32 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.490 1.301 0.831 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.648 1.444 -0.992 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 25 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 OXT ALA A 2 9.443 5.309 0.010 1.00 0.00 O +TER 29 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/train/EC-traj-arrays.npz b/2AA-1-big/train/EC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..16922c68dbf71640fb2810664e10aacbc72db217 --- /dev/null +++ b/2AA-1-big/train/EC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:338c4ffa7d72d65d5f115c2b84c3451d134068897a26e38b12513cfec1391620 +size 10546296 diff --git a/2AA-1-big/train/EC-traj-state0.pdb b/2AA-1-big/train/EC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..096e22156fae25d45344aecee6178b795db1d559 --- /dev/null +++ b/2AA-1-big/train/EC-traj-state0.pdb @@ -0,0 +1,33 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.646 1.443 -0.990 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.492 1.305 0.833 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 26 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 27 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 OXT CYS A 2 9.441 5.319 0.041 1.00 0.00 O +TER 30 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/ED-traj-arrays.npz b/2AA-1-big/train/ED-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..aa81537712187388cced8b00df02549afd020f68 --- /dev/null +++ b/2AA-1-big/train/ED-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2f57aaec995b0c7008a49340cb1b60b2784172e09434f19e31a4c5280eb78dcb +size 10899096 diff --git a/2AA-1-big/train/ED-traj-state0.pdb b/2AA-1-big/train/ED-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..059b874abb6ebcd2f0a541b309a373cae55ff9d0 --- /dev/null +++ b/2AA-1-big/train/ED-traj-state0.pdb @@ -0,0 +1,34 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.491 1.302 0.832 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 1.444 -0.989 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 26 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 27 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 28 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 OXT ASP A 2 9.437 5.331 0.100 1.00 0.00 O +TER 31 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/train/EE-traj-arrays.npz b/2AA-1-big/train/EE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..202abaa99881bd568e2033d27f6d7719e4eb2941 --- /dev/null +++ b/2AA-1-big/train/EE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6017a9949ce01b3c514534cdd32285f8411c6f79b54ad1d862dcf1c03671d710 +size 11957496 diff --git a/2AA-1-big/train/EE-traj-state0.pdb b/2AA-1-big/train/EE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2dbc7e7d492eb9772bcf3ca65f9510e0cc45624e --- /dev/null +++ b/2AA-1-big/train/EE-traj-state0.pdb @@ -0,0 +1,37 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.502 1.304 0.844 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.635 1.444 -0.982 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 28 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 29 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 30 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 31 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 OXT GLU A 2 9.440 5.327 0.063 1.00 0.00 O +TER 34 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/EF-traj-arrays.npz b/2AA-1-big/train/EF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4fad73f71284c30fab713aef4b54bcb333ffaca2 --- /dev/null +++ b/2AA-1-big/train/EF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2c30240f1679291a2087ce15ef2edc6428d566f1e0dbeaa5e796049d032ab8f3 +size 13721496 diff --git a/2AA-1-big/train/EF-traj-state0.pdb b/2AA-1-big/train/EF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..92ae99e1fc3d1921d14fb130b46038e69c1c60c0 --- /dev/null +++ b/2AA-1-big/train/EF-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.491 1.304 0.832 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.643 1.445 -0.988 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 26 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 27 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 28 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 29 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 30 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 31 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 32 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 33 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 34 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 35 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 36 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT PHE A 2 9.437 5.331 0.076 1.00 0.00 O +TER 39 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/EG-traj-arrays.npz b/2AA-1-big/train/EG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4e39df1ef7fa47477fd58f7e0422155047e1481e --- /dev/null +++ b/2AA-1-big/train/EG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7350db8588e5a46b3225a497a5f459e5e5bbe90f547b3d99c710cf10e1dbc32c +size 9135096 diff --git a/2AA-1-big/train/EG-traj-state0.pdb b/2AA-1-big/train/EG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..788ebc0f2f0ea9fe41f9b8e4f4a5ba38010f322b --- /dev/null +++ b/2AA-1-big/train/EG-traj-state0.pdb @@ -0,0 +1,29 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.651 1.442 -0.993 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.489 1.306 0.831 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 23 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 24 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 25 OXT GLY A 2 9.425 5.312 -0.016 1.00 0.00 O +TER 26 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/train/EI-traj-arrays.npz b/2AA-1-big/train/EI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ef6544e1f14fd62d3cf4aa2734a3c4cd4d31d6aa --- /dev/null +++ b/2AA-1-big/train/EI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b7067946ed45fea7be17f0a45e68e0085b099107b75d188828177359ad9fe562 +size 13368696 diff --git a/2AA-1-big/train/EI-traj-state0.pdb b/2AA-1-big/train/EI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cdafec9abdfda087995f0848294330681a899204 --- /dev/null +++ b/2AA-1-big/train/EI-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.493 1.303 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.636 1.447 -0.983 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 23 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 24 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 25 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 26 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 27 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 28 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 29 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 30 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 31 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 32 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 33 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 34 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 35 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT ILE A 2 9.441 5.328 0.067 1.00 0.00 O +TER 38 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/EM-traj-arrays.npz b/2AA-1-big/train/EM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..50d7f86e65290d981d587e8fb98837d3db6f97bd --- /dev/null +++ b/2AA-1-big/train/EM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2fbaeeb998e17a166d2bc037d2b6cc662fac37dbd46d1ce0513cb0630f05e4e9 +size 12663096 diff --git a/2AA-1-big/train/EM-traj-state0.pdb b/2AA-1-big/train/EM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dfb655657f774206d1fc14a529a6161c221b6d2a --- /dev/null +++ b/2AA-1-big/train/EM-traj-state0.pdb @@ -0,0 +1,39 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.493 1.305 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 1.442 -0.989 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 29 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 30 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 31 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 32 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 33 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 OXT MET A 2 9.441 5.324 0.055 1.00 0.00 O +TER 36 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/train/EN-traj-arrays.npz b/2AA-1-big/train/EN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4918d2bc5e5654315140c94ae251db0c0aaf2290 --- /dev/null +++ b/2AA-1-big/train/EN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8133cb54bb6f10060d4d20ad26a3e8e74ade981b48721718a9f85562ddd324c4 +size 11604696 diff --git a/2AA-1-big/train/EN-traj-state0.pdb b/2AA-1-big/train/EN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..035098795887f181cd8f5f883a52aae91a4045b8 --- /dev/null +++ b/2AA-1-big/train/EN-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.494 1.301 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.645 1.445 -0.989 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 26 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 27 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 28 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 29 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 30 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 OXT ASN A 2 9.438 5.334 0.066 1.00 0.00 O +TER 33 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/EP-traj-arrays.npz b/2AA-1-big/train/EP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..50f3f2abac905bcd4d19f9d07776dd36703155fa --- /dev/null +++ b/2AA-1-big/train/EP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:840df3e7b1e6c6c2bb001467aa03cb3a47886c9fae6b75a1bb5906753a7380cd +size 11604696 diff --git a/2AA-1-big/train/EP-traj-state0.pdb b/2AA-1-big/train/EP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d9ff828eda8b9e05a7afa5ea219c2eb64c437caa --- /dev/null +++ b/2AA-1-big/train/EP-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.645 1.438 -0.988 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.491 1.296 0.831 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 20 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 21 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 22 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 23 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 24 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 25 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 26 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 27 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 28 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 29 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 30 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 31 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 32 OXT PRO A 2 9.444 3.181 1.320 1.00 0.00 O +TER 33 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/train/EQ-traj-arrays.npz b/2AA-1-big/train/EQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9ac5a273bd9917948df00db6d19bb92675823498 --- /dev/null +++ b/2AA-1-big/train/EQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1aa5f336401fcce82bbef0241f3c0679d3e2a7fd96735c40267e5a17c386e92b +size 12663096 diff --git a/2AA-1-big/train/EQ-traj-state0.pdb b/2AA-1-big/train/EQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e0665d5353462d6cbbe257f60420fd34a16d1b40 --- /dev/null +++ b/2AA-1-big/train/EQ-traj-state0.pdb @@ -0,0 +1,39 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.486 1.304 0.828 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.651 1.443 -0.993 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 29 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 30 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 31 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 32 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 33 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 OXT GLN A 2 9.440 5.327 0.062 1.00 0.00 O +TER 36 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/ER-traj-arrays.npz b/2AA-1-big/train/ER-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8a1166b5cda0b8055df75af1fe802c3a2a3b227d --- /dev/null +++ b/2AA-1-big/train/ER-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6cdd967563b159e8b846a2934892793e0ae908a6c98fcafaa1bbef7abf35f2ed +size 15132696 diff --git a/2AA-1-big/train/ER-traj-state0.pdb b/2AA-1-big/train/ER-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..77bbf7d7d5acfefff435469a4eea57df5e17e92a --- /dev/null +++ b/2AA-1-big/train/ER-traj-state0.pdb @@ -0,0 +1,46 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.491 1.304 0.833 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.646 1.443 -0.990 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 26 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 28 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 29 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 30 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 31 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 32 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 33 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 34 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 35 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 36 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 37 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 38 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 39 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 40 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 OXT ARG A 2 9.440 5.326 0.060 1.00 0.00 O +TER 43 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/train/FC-traj-arrays.npz b/2AA-1-big/train/FC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..936e97f948efae8716ce1b9d5ac2901b16683efc --- /dev/null +++ b/2AA-1-big/train/FC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5e9d51c180c0dfff54a2e5878a514b8c3ed3857178896d8301a67ee34ce6edf9 +size 12310296 diff --git a/2AA-1-big/train/FC-traj-state0.pdb b/2AA-1-big/train/FC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..26ff4c6f1d2fd33e9bcf5f0bf676156ffb173f61 --- /dev/null +++ b/2AA-1-big/train/FC-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.494 1.305 0.836 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.643 1.442 -0.988 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 31 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 32 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT CYS A 2 9.443 5.317 0.016 1.00 0.00 O +TER 35 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/FD-traj-arrays.npz b/2AA-1-big/train/FD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..25f6312fed18cbc28b83d0cb1a716321b0c6ce8e --- /dev/null +++ b/2AA-1-big/train/FD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1cbf03b39cb33baa0e5e1cc722d651644a54a1a6180fc1dbf23886bbe5f18e96 +size 12663096 diff --git a/2AA-1-big/train/FD-traj-state0.pdb b/2AA-1-big/train/FD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1d369602bf8110ee8a410f3b06a5d2f46c7df3ad --- /dev/null +++ b/2AA-1-big/train/FD-traj-state0.pdb @@ -0,0 +1,39 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.491 1.307 0.834 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.642 1.440 -0.987 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 31 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 32 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 33 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 OXT ASP A 2 9.439 5.330 0.075 1.00 0.00 O +TER 36 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/train/FE-traj-arrays.npz b/2AA-1-big/train/FE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6a19e5d12acfc6b9a0203cb4e793ff47318422f2 --- /dev/null +++ b/2AA-1-big/train/FE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:69f18099b0735e784ff8f7e6b88a7a0c7475aa7563f1af5c458b364aee6354f7 +size 13721496 diff --git a/2AA-1-big/train/FE-traj-state0.pdb b/2AA-1-big/train/FE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0644a4dc6648999114b1c2f5b7b18a58c29eae36 --- /dev/null +++ b/2AA-1-big/train/FE-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.495 1.309 0.837 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.642 1.442 -0.987 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 33 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 34 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 35 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 36 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT GLU A 2 9.442 5.325 0.038 1.00 0.00 O +TER 39 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/FG-traj-arrays.npz b/2AA-1-big/train/FG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..45807b848cb4072f2935b2c9e8e01cf968f7beb6 --- /dev/null +++ b/2AA-1-big/train/FG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:32769ff95847ff5fad99183b384b8b1ebc9a110beeac266190badee88aa3bd68 +size 10899096 diff --git a/2AA-1-big/train/FG-traj-state0.pdb b/2AA-1-big/train/FG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1b9a1794b86ce2bcdff1e90554ebb288f7fcd81f --- /dev/null +++ b/2AA-1-big/train/FG-traj-state0.pdb @@ -0,0 +1,34 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.645 1.443 -0.989 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.491 1.304 0.833 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 28 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 29 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 30 OXT GLY A 2 9.425 5.310 -0.041 1.00 0.00 O +TER 31 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/train/FI-traj-arrays.npz b/2AA-1-big/train/FI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e3629cc6829cff42543344971fa888140097ae38 --- /dev/null +++ b/2AA-1-big/train/FI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bc24e66eccab9c6b7320f7cda89bc08350b1c83b74cb52f38dc65f01ca8c0b76 +size 15132696 diff --git a/2AA-1-big/train/FI-traj-state0.pdb b/2AA-1-big/train/FI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eed136aba5fcc53c14cd62346fe678dbf1988240 --- /dev/null +++ b/2AA-1-big/train/FI-traj-state0.pdb @@ -0,0 +1,46 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.635 1.441 -0.982 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.494 1.309 0.837 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 28 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 29 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 30 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 31 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 32 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 33 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 34 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 35 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 36 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 37 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 38 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 39 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 40 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 OXT ILE A 2 9.443 5.327 0.042 1.00 0.00 O +TER 43 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/FK-traj-arrays.npz b/2AA-1-big/train/FK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0a195bff04132597ad206ecbbf531efbb2c4bd35 --- /dev/null +++ b/2AA-1-big/train/FK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:edd0ac4a7750b53bfb95cb5eced1f2f927956a3e2da9d4d02556ae6b2772f195 +size 16191096 diff --git a/2AA-1-big/train/FK-traj-state0.pdb b/2AA-1-big/train/FK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ccab750ac473e4b4f8883f3094edf77081994e69 --- /dev/null +++ b/2AA-1-big/train/FK-traj-state0.pdb @@ -0,0 +1,49 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.495 1.304 0.837 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.641 1.443 -0.986 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 33 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 36 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 37 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 38 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 39 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 40 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 41 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 42 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 43 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 44 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 45 OXT LYS A 2 9.442 5.324 0.034 1.00 0.00 O +TER 46 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/FL-traj-arrays.npz b/2AA-1-big/train/FL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..afb8e0056fab54eab106f833ef559695928ee000 --- /dev/null +++ b/2AA-1-big/train/FL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6f62caa25a666aa747838404d82cfa502953233658d9aab2cc1907b228be1142 +size 15132696 diff --git a/2AA-1-big/train/FL-traj-state0.pdb b/2AA-1-big/train/FL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b34de1035a40be637ec425000bdfb728dbcec6fd --- /dev/null +++ b/2AA-1-big/train/FL-traj-state0.pdb @@ -0,0 +1,46 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.500 1.301 0.841 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.634 1.439 -0.981 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 33 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 34 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 35 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 36 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 37 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 39 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 40 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 OXT LEU A 2 9.441 5.336 0.027 1.00 0.00 O +TER 43 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/FM-traj-arrays.npz b/2AA-1-big/train/FM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3cad1bd25561ef91adcc9d7ae03a1536fb931f93 --- /dev/null +++ b/2AA-1-big/train/FM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4736e7ace2c450aab9736a2db3940213f5305ac4fb4baf7123c85351e4988df3 +size 14427096 diff --git a/2AA-1-big/train/FM-traj-state0.pdb b/2AA-1-big/train/FM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8caff6daf2c09ab8689b404e7b780a8feee59f40 --- /dev/null +++ b/2AA-1-big/train/FM-traj-state0.pdb @@ -0,0 +1,44 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.493 1.303 0.834 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.642 1.447 -0.987 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 33 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 34 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 35 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 36 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 37 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 38 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 OXT MET A 2 9.442 5.323 0.030 1.00 0.00 O +TER 41 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/train/FN-traj-arrays.npz b/2AA-1-big/train/FN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4f70c5d345b0557d15a9b42e3963c33da4a05468 --- /dev/null +++ b/2AA-1-big/train/FN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dc99a66c7b78fa1b1aed2e029e7b44524119285aff3b80f99d0cead89822f109 +size 13368696 diff --git a/2AA-1-big/train/FN-traj-state0.pdb b/2AA-1-big/train/FN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ac860e0ea8309a20f63c9dbd5638d630c99a5701 --- /dev/null +++ b/2AA-1-big/train/FN-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.642 1.441 -0.987 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.494 1.309 0.837 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 31 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 32 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 33 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 34 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 35 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT ASN A 2 9.440 5.333 0.040 1.00 0.00 O +TER 38 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/FP-traj-arrays.npz b/2AA-1-big/train/FP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0ba72d3bfddd810974587d4e7e23562688c2a2fd --- /dev/null +++ b/2AA-1-big/train/FP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dc72422f64a32c40e5df5fa557dc99dd873d6e494d00f0c0e378dc9bce2a95ea +size 13368696 diff --git a/2AA-1-big/train/FP-traj-state0.pdb b/2AA-1-big/train/FP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b3c19a11b1b63e908ab86b7b1c1e5431da30a7fb --- /dev/null +++ b/2AA-1-big/train/FP-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.645 1.435 -0.988 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.490 1.303 0.832 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 25 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 26 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 27 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 28 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 29 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 30 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 31 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 32 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 33 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 34 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 35 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 36 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 37 OXT PRO A 2 9.444 3.178 1.320 1.00 0.00 O +TER 38 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/train/FQ-traj-arrays.npz b/2AA-1-big/train/FQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8fc6f366c4ba2c96f3c3797c80062de383dbeb28 --- /dev/null +++ b/2AA-1-big/train/FQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:93e0bd65d5de48889212d6d08daf7c0838b0d8e79d21961a9a16fe656340039f +size 14427096 diff --git a/2AA-1-big/train/FQ-traj-state0.pdb b/2AA-1-big/train/FQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dd0ddd859b72bc052f9930b9aad26e5653d01038 --- /dev/null +++ b/2AA-1-big/train/FQ-traj-state0.pdb @@ -0,0 +1,44 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.641 1.438 -0.986 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.496 1.304 0.838 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 33 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 34 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 35 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 36 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 37 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 38 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 OXT GLN A 2 9.442 5.325 0.037 1.00 0.00 O +TER 41 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/FR-traj-arrays.npz b/2AA-1-big/train/FR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..56b33091d9abc678c83d6572ee6f9c0c02f12b78 --- /dev/null +++ b/2AA-1-big/train/FR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:11b7f4d2f330f97602d5a2e092487f479c82ea58566ccbeec7e164d92a3f27d1 +size 16896696 diff --git a/2AA-1-big/train/FR-traj-state0.pdb b/2AA-1-big/train/FR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6f9f1abb69073f04de3dabb14b2265d3d7c79094 --- /dev/null +++ b/2AA-1-big/train/FR-traj-state0.pdb @@ -0,0 +1,51 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.494 1.306 0.837 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.640 1.442 -0.986 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 32 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 33 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 35 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 36 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 37 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 38 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 39 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 40 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 41 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 42 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 43 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 44 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 45 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 OXT ARG A 2 9.476 5.215 0.026 1.00 0.00 O +TER 48 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/train/FT-traj-arrays.npz b/2AA-1-big/train/FT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d788563994475e449e6ea4e29ca3725ff3831ec8 --- /dev/null +++ b/2AA-1-big/train/FT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eece90aae7731be58614644f8389b82e4d0673ba34b66172cea7ab9a7a73fba9 +size 13368696 diff --git a/2AA-1-big/train/FT-traj-state0.pdb b/2AA-1-big/train/FT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..375b104575b89116285d7a1ef08e39a43d875bd1 --- /dev/null +++ b/2AA-1-big/train/FT-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.499 1.305 0.841 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.629 1.440 -0.978 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 30 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 31 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 32 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 33 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 34 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 35 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT THR A 2 9.444 5.317 0.006 1.00 0.00 O +TER 38 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/FV-traj-arrays.npz b/2AA-1-big/train/FV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a86ad8e7da23c669b1289d4bab786828b0d3c9c0 --- /dev/null +++ b/2AA-1-big/train/FV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:640c1714c5a43698e12ff865ad5d79a631adaa91e6db489db2ba8a5ba635df9c +size 14074296 diff --git a/2AA-1-big/train/FV-traj-state0.pdb b/2AA-1-big/train/FV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dd64dc2609b1d85f3d944ec6dfe07b00dee1a559 --- /dev/null +++ b/2AA-1-big/train/FV-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.495 1.307 0.838 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.638 1.440 -0.984 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 30 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 31 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 32 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 33 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 34 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 36 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 37 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT VAL A 2 9.443 5.324 0.035 1.00 0.00 O +TER 40 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/train/FW-traj-arrays.npz b/2AA-1-big/train/FW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d156f7c3a4db02df702eb5044fdc6a2d96277ace --- /dev/null +++ b/2AA-1-big/train/FW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b37636d58a7261c757b1831f6d25526c23ea2da335caff178a67c7c7c5c0c57e +size 16896696 diff --git a/2AA-1-big/train/FW-traj-state0.pdb b/2AA-1-big/train/FW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0009e70844b47cecac0ff981a1d8f2b6d38f5330 --- /dev/null +++ b/2AA-1-big/train/FW-traj-state0.pdb @@ -0,0 +1,51 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.638 1.446 -0.985 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.489 1.303 0.830 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 31 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 32 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 33 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 34 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 35 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 36 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 37 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 38 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 39 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 40 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 41 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 42 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 43 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 44 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 45 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 OXT TRP A 2 9.466 5.229 -0.003 1.00 0.00 O +TER 48 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/train/GA-traj-arrays.npz b/2AA-1-big/train/GA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..75c903bd8fcb2f04b44ab9a34a48e9fce0193c0e --- /dev/null +++ b/2AA-1-big/train/GA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:867b270f3228a41e8bbb3f7dfad5dd0748ffeb9333e289acb7c31bd4b06724ae +size 7371096 diff --git a/2AA-1-big/train/GA-traj-state0.pdb b/2AA-1-big/train/GA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..12a9d564862a0b388c2f2dfc5539d4d51fc70be4 --- /dev/null +++ b/2AA-1-big/train/GA-traj-state0.pdb @@ -0,0 +1,24 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.572 1.433 -0.931 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.438 0.932 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ALA A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ALA A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ALA A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ALA A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ALA A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB1 ALA A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 16 HB2 ALA A 2 9.282 3.078 -1.206 1.00 0.00 H +ATOM 17 HB3 ALA A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 18 C ALA A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 19 O ALA A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 20 OXT ALA A 2 9.472 5.240 0.025 1.00 0.00 O +TER 21 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/train/GC-traj-arrays.npz b/2AA-1-big/train/GC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6c162f3502ce0da8d135aa89b07f4bcbea60a7e0 --- /dev/null +++ b/2AA-1-big/train/GC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ae9b033edaf5a40954b900decdab56eacd7668f8bb7cb55c761c50e11cd8f6b6 +size 7723896 diff --git a/2AA-1-big/train/GC-traj-state0.pdb b/2AA-1-big/train/GC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..842818fcc20c550a23415db4129f3cd492150ce8 --- /dev/null +++ b/2AA-1-big/train/GC-traj-state0.pdb @@ -0,0 +1,25 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.575 1.434 0.934 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.569 1.437 -0.929 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N CYS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H CYS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA CYS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA CYS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB CYS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 CYS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 CYS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 SG CYS A 2 9.994 2.976 -1.366 1.00 0.00 S +ATOM 18 HG CYS A 2 10.012 2.311 -2.518 1.00 0.00 H +ATOM 19 C CYS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 20 O CYS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 21 OXT CYS A 2 9.470 5.249 0.057 1.00 0.00 O +TER 22 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/GE-traj-arrays.npz b/2AA-1-big/train/GE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fa7e6a15ae8f558c2ad2defde55486b0e048f12d --- /dev/null +++ b/2AA-1-big/train/GE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5b4f4dfafd6ab45c219d35c0189124e91ab25e54bed1739b2507c82659799466 +size 9135096 diff --git a/2AA-1-big/train/GE-traj-state0.pdb b/2AA-1-big/train/GE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a1ef62afd16585c3ca2e4d470f644d0011faa491 --- /dev/null +++ b/2AA-1-big/train/GE-traj-state0.pdb @@ -0,0 +1,29 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.569 1.434 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.573 1.435 0.932 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA GLU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB GLU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 GLU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 GLU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG GLU A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 GLU A 2 10.063 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 GLU A 2 10.045 2.566 -0.296 1.00 0.00 H +ATOM 20 CD GLU A 2 10.243 2.360 -2.429 1.00 0.00 C +ATOM 21 OE1 GLU A 2 10.459 3.059 -3.454 1.00 0.00 O +ATOM 22 OE2 GLU A 2 10.435 1.118 -2.334 1.00 0.00 O +ATOM 23 C GLU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 24 O GLU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 25 OXT GLU A 2 9.469 5.257 0.078 1.00 0.00 O +TER 26 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/GF-traj-arrays.npz b/2AA-1-big/train/GF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eb4df61d75cfd2945a8f5a3eb6bcc7d3f23a8cd4 --- /dev/null +++ b/2AA-1-big/train/GF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:56a1e9529b793b6a50c18976e07d3b37b2d8ffcd202fe5401ac73bc5f2df8fe7 +size 10899096 diff --git a/2AA-1-big/train/GF-traj-state0.pdb b/2AA-1-big/train/GF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d590aab541850842511fd0d9b535d6c9a9a52cae --- /dev/null +++ b/2AA-1-big/train/GF-traj-state0.pdb @@ -0,0 +1,34 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.577 1.434 0.936 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.566 1.431 -0.926 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N PHE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H PHE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA PHE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA PHE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB PHE A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 PHE A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 PHE A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG PHE A 2 9.698 3.006 -1.321 1.00 0.00 C +ATOM 18 CD1 PHE A 2 10.306 2.370 -2.410 1.00 0.00 C +ATOM 19 HD1 PHE A 2 9.693 1.925 -3.193 1.00 0.00 H +ATOM 20 CE1 PHE A 2 11.702 2.305 -2.492 1.00 0.00 C +ATOM 21 HE1 PHE A 2 12.176 1.810 -3.340 1.00 0.00 H +ATOM 22 CZ PHE A 2 12.490 2.877 -1.486 1.00 0.00 C +ATOM 23 HZ PHE A 2 13.577 2.826 -1.550 1.00 0.00 H +ATOM 24 CE2 PHE A 2 11.882 3.513 -0.397 1.00 0.00 C +ATOM 25 HE2 PHE A 2 12.495 3.958 0.386 1.00 0.00 H +ATOM 26 CD2 PHE A 2 10.486 3.577 -0.315 1.00 0.00 C +ATOM 27 HD2 PHE A 2 10.012 4.073 0.533 1.00 0.00 H +ATOM 28 C PHE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 29 O PHE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 30 OXT PHE A 2 9.465 5.261 0.092 1.00 0.00 O +TER 31 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/GG-traj-arrays.npz b/2AA-1-big/train/GG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..718eaf8ff180d8d24694d665e4beacee77326501 --- /dev/null +++ b/2AA-1-big/train/GG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:af7831ccf9abfb948c60d826a3a152374d2a23026b8a58730d7658773ed714b4 +size 6312696 diff --git a/2AA-1-big/train/GG-traj-state0.pdb b/2AA-1-big/train/GG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..76f50f49f8f5878e7c8a57050188f7e260918ee2 --- /dev/null +++ b/2AA-1-big/train/GG-traj-state0.pdb @@ -0,0 +1,21 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.570 1.438 0.930 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.438 -0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N GLY A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H GLY A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA GLY A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA2 GLY A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 HA3 GLY A 2 8.009 3.276 -0.890 1.00 0.00 H +ATOM 15 C GLY A 2 8.200 5.214 0.000 1.00 0.00 C +ATOM 16 O GLY A 2 7.436 6.177 0.000 1.00 0.00 O +ATOM 17 OXT GLY A 2 9.454 5.244 0.000 1.00 0.00 O +TER 18 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/train/GH-traj-arrays.npz b/2AA-1-big/train/GH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2182e74203fe5cc746bbe141e5926baddbb0cdcd --- /dev/null +++ b/2AA-1-big/train/GH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e9573e9474e478a5cf12bc347cb580bd5fec05a4a958612b3d53c8b39232aee3 +size 9840696 diff --git a/2AA-1-big/train/GH-traj-state0.pdb b/2AA-1-big/train/GH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bc54a31c9d1e4c531f33cfd75b0fa5cf3f953df7 --- /dev/null +++ b/2AA-1-big/train/GH-traj-state0.pdb @@ -0,0 +1,31 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.562 1.426 -0.922 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.574 1.441 0.935 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N HIS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H HIS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA HIS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA HIS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB HIS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 HIS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 HIS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG HIS A 2 9.698 3.006 -1.321 1.00 0.00 C +ATOM 18 ND1 HIS A 2 10.345 2.385 -2.383 1.00 0.00 N +ATOM 19 CE1 HIS A 2 11.646 2.485 -2.183 1.00 0.00 C +ATOM 20 HE1 HIS A 2 12.343 2.059 -2.905 1.00 0.00 H +ATOM 21 NE2 HIS A 2 11.856 3.129 -1.062 1.00 0.00 N +ATOM 22 HE2 HIS A 2 12.766 3.340 -0.677 1.00 0.00 H +ATOM 23 CD2 HIS A 2 10.670 3.472 -0.492 1.00 0.00 C +ATOM 24 HD2 HIS A 2 10.656 4.018 0.451 1.00 0.00 H +ATOM 25 C HIS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O HIS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 OXT HIS A 2 9.465 5.258 0.098 1.00 0.00 O +TER 28 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/GI-traj-arrays.npz b/2AA-1-big/train/GI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..911838fc89524c486c5f7d81ff6f4a557dc91b13 --- /dev/null +++ b/2AA-1-big/train/GI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:12ae42d4d677aac53c1f10b762052827fec3c1ce85d6c709a9b59de4b65125e4 +size 10546296 diff --git a/2AA-1-big/train/GI-traj-state0.pdb b/2AA-1-big/train/GI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..01e1b1ed30b39b4cea565e8659679db70d98d3c5 --- /dev/null +++ b/2AA-1-big/train/GI-traj-state0.pdb @@ -0,0 +1,33 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.563 1.434 -0.923 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.578 1.435 0.937 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ILE A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ILE A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ILE A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ILE A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ILE A 2 8.151 3.069 -1.245 1.00 0.00 C +ATOM 15 HB ILE A 2 7.776 2.045 -1.246 1.00 0.00 H +ATOM 16 CG2 ILE A 2 7.652 3.794 -2.490 1.00 0.00 C +ATOM 17 HG21 ILE A 2 8.027 4.817 -2.491 1.00 0.00 H +ATOM 18 HG22 ILE A 2 8.009 3.276 -3.381 1.00 0.00 H +ATOM 19 HG23 ILE A 2 6.562 3.807 -2.491 1.00 0.00 H +ATOM 20 CG1 ILE A 2 9.676 3.050 -1.245 1.00 0.00 C +ATOM 21 HG12 ILE A 2 10.053 4.073 -1.245 1.00 0.00 H +ATOM 22 HG13 ILE A 2 10.034 2.532 -0.355 1.00 0.00 H +ATOM 23 CD1 ILE A 2 10.176 2.325 -2.490 1.00 0.00 C +ATOM 24 HD11 ILE A 2 9.819 2.843 -3.381 1.00 0.00 H +ATOM 25 HD12 ILE A 2 11.266 2.311 -2.491 1.00 0.00 H +ATOM 26 HD13 ILE A 2 9.800 1.302 -2.491 1.00 0.00 H +ATOM 27 C ILE A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O ILE A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 OXT ILE A 2 9.469 5.259 0.082 1.00 0.00 O +TER 30 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/GK-traj-arrays.npz b/2AA-1-big/train/GK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7bdd0d46109231c4940a6708f2a04e2a9f0784f3 --- /dev/null +++ b/2AA-1-big/train/GK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a080d6e93e7b30469134eef211ee728e640dcafd23a0430817a910b4d13d6c80 +size 11604696 diff --git a/2AA-1-big/train/GK-traj-state0.pdb b/2AA-1-big/train/GK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..65438afd724bdfc854843449b3c58648e92c9256 --- /dev/null +++ b/2AA-1-big/train/GK-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.577 1.436 0.936 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.568 1.436 -0.928 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LYS A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LYS A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LYS A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LYS A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LYS A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LYS A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LYS A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LYS A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 LYS A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 LYS A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 CD LYS A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 21 HD2 LYS A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 22 HD3 LYS A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 23 CE LYS A 2 11.781 2.364 -2.389 1.00 0.00 C +ATOM 24 HE2 LYS A 2 12.143 3.392 -2.380 1.00 0.00 H +ATOM 25 HE3 LYS A 2 12.124 1.851 -1.491 1.00 0.00 H +ATOM 26 NZ LYS A 2 12.302 1.672 -3.577 1.00 0.00 N +ATOM 27 HZ1 LYS A 2 11.985 2.147 -4.410 1.00 0.00 H +ATOM 28 HZ2 LYS A 2 13.312 1.674 -3.552 1.00 0.00 H +ATOM 29 HZ3 LYS A 2 11.968 0.719 -3.585 1.00 0.00 H +ATOM 30 C LYS A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 31 O LYS A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 32 OXT LYS A 2 9.469 5.256 0.074 1.00 0.00 O +TER 33 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/GL-traj-arrays.npz b/2AA-1-big/train/GL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6f241dd9913481404e38dd635f6d2df875170353 --- /dev/null +++ b/2AA-1-big/train/GL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2b0c55065ce6b6f68151bb03919d66677749172619b2129c817aba38ee87141f +size 10546296 diff --git a/2AA-1-big/train/GL-traj-state0.pdb b/2AA-1-big/train/GL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f194f6a01b57da3da30b650428863b7fbc1dd07f --- /dev/null +++ b/2AA-1-big/train/GL-traj-state0.pdb @@ -0,0 +1,33 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.568 1.440 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.435 0.933 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N LEU A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H LEU A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA LEU A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA LEU A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB LEU A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 LEU A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 LEU A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG LEU A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG LEU A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 CD1 LEU A 2 10.196 2.361 0.063 1.00 0.00 C +ATOM 20 HD11 LEU A 2 9.835 1.333 0.055 1.00 0.00 H +ATOM 21 HD12 LEU A 2 11.285 2.363 0.090 1.00 0.00 H +ATOM 22 HD13 LEU A 2 9.810 2.874 0.944 1.00 0.00 H +ATOM 23 CD2 LEU A 2 10.257 2.361 -2.427 1.00 0.00 C +ATOM 24 HD21 LEU A 2 9.915 2.873 -3.326 1.00 0.00 H +ATOM 25 HD22 LEU A 2 11.347 2.363 -2.400 1.00 0.00 H +ATOM 26 HD23 LEU A 2 9.896 1.332 -2.436 1.00 0.00 H +ATOM 27 C LEU A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 28 O LEU A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 29 OXT LEU A 2 9.469 5.268 0.068 1.00 0.00 O +TER 30 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/GM-traj-arrays.npz b/2AA-1-big/train/GM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2bab8f582b7698a4b696da889199e563109cef6c --- /dev/null +++ b/2AA-1-big/train/GM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bcf1fb807913a91957e8bab394656af1e17843202bb3e36473589600c3357685 +size 9840696 diff --git a/2AA-1-big/train/GM-traj-state0.pdb b/2AA-1-big/train/GM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d5c07814c658d4ae6035ef3a09311ddc5d464b83 --- /dev/null +++ b/2AA-1-big/train/GM-traj-state0.pdb @@ -0,0 +1,31 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.573 1.434 0.932 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.429 -0.930 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N MET A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H MET A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA MET A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA MET A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB MET A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 MET A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 MET A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG MET A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 18 HG2 MET A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 19 HG3 MET A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 20 SD MET A 2 10.374 2.229 -2.652 1.00 0.00 S +ATOM 21 CE MET A 2 12.119 2.387 -2.341 1.00 0.00 C +ATOM 22 HE1 MET A 2 12.366 1.902 -1.397 1.00 0.00 H +ATOM 23 HE2 MET A 2 12.677 1.914 -3.149 1.00 0.00 H +ATOM 24 HE3 MET A 2 12.385 3.443 -2.287 1.00 0.00 H +ATOM 25 C MET A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 26 O MET A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 27 OXT MET A 2 9.469 5.255 0.070 1.00 0.00 O +TER 28 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/train/GS-traj-arrays.npz b/2AA-1-big/train/GS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7a4c96bad2ea3fad363e11c515176ab710e3718e --- /dev/null +++ b/2AA-1-big/train/GS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:153c3a010de691d3c8a2b033979ccd6c8f37f7bd80a2ef5e5c5544ad947a0080 +size 7723896 diff --git a/2AA-1-big/train/GS-traj-state0.pdb b/2AA-1-big/train/GS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..aa3d5fb59dd0ad0ff101be7aceac32e3c56bf4c6 --- /dev/null +++ b/2AA-1-big/train/GS-traj-state0.pdb @@ -0,0 +1,25 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.570 1.438 -0.930 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.435 0.934 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N SER A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H SER A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA SER A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA SER A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB SER A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 SER A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 SER A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 OG SER A 2 9.622 3.079 -1.197 1.00 0.00 O +ATOM 18 HG SER A 2 9.962 2.627 -1.973 1.00 0.00 H +ATOM 19 C SER A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 20 O SER A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 21 OXT SER A 2 9.470 5.253 0.060 1.00 0.00 O +TER 22 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/train/GV-traj-arrays.npz b/2AA-1-big/train/GV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f52ac90384f5f10b98fc649c29f9a5647601b38a --- /dev/null +++ b/2AA-1-big/train/GV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5796305621592c10875eb436e95db44d73a40e1cd24235203845692e13f3f1dd +size 9487896 diff --git a/2AA-1-big/train/GV-traj-state0.pdb b/2AA-1-big/train/GV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..db3d35207e749f98014e943a36069949c3d9e698 --- /dev/null +++ b/2AA-1-big/train/GV-traj-state0.pdb @@ -0,0 +1,30 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.577 1.435 0.936 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.564 1.433 -0.924 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N VAL A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H VAL A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA VAL A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA VAL A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB VAL A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB VAL A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 CG1 VAL A 2 7.713 3.793 -2.490 1.00 0.00 C +ATOM 17 HG11 VAL A 2 8.074 4.822 -2.481 1.00 0.00 H +ATOM 18 HG12 VAL A 2 8.099 3.281 -3.371 1.00 0.00 H +ATOM 19 HG13 VAL A 2 6.623 3.791 -2.517 1.00 0.00 H +ATOM 20 CG2 VAL A 2 9.717 3.079 -1.195 1.00 0.00 C +ATOM 21 HG21 VAL A 2 10.060 2.566 -0.296 1.00 0.00 H +ATOM 22 HG22 VAL A 2 10.103 2.566 -2.075 1.00 0.00 H +ATOM 23 HG23 VAL A 2 10.078 4.107 -1.186 1.00 0.00 H +ATOM 24 C VAL A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 25 O VAL A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 26 OXT VAL A 2 9.470 5.256 0.074 1.00 0.00 O +TER 27 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/train/GW-traj-arrays.npz b/2AA-1-big/train/GW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..536412b2bf1bbbeefab0094d98dadc179b95ec73 --- /dev/null +++ b/2AA-1-big/train/GW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fcfa1abe773becfc2d0526314965b54dc308780427038a492093f46603b7a18f +size 12310296 diff --git a/2AA-1-big/train/GW-traj-state0.pdb b/2AA-1-big/train/GW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c1338e721bf26756149356ca55db0a8266fa7c9f --- /dev/null +++ b/2AA-1-big/train/GW-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.573 1.439 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.438 -0.932 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N TRP A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H TRP A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA TRP A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA TRP A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB TRP A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 TRP A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 TRP A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG TRP A 2 9.698 3.006 -1.321 1.00 0.00 C +ATOM 18 CD1 TRP A 2 10.423 2.436 -2.293 1.00 0.00 C +ATOM 19 HD1 TRP A 2 9.924 1.956 -3.135 1.00 0.00 H +ATOM 20 NE1 TRP A 2 11.799 2.617 -1.950 1.00 0.00 N +ATOM 21 HE1 TRP A 2 12.587 2.294 -2.493 1.00 0.00 H +ATOM 22 CE2 TRP A 2 11.873 3.270 -0.817 1.00 0.00 C +ATOM 23 CZ2 TRP A 2 13.023 3.659 -0.120 1.00 0.00 C +ATOM 24 HZ2 TRP A 2 14.009 3.417 -0.517 1.00 0.00 H +ATOM 25 CH2 TRP A 2 12.812 4.348 1.069 1.00 0.00 C +ATOM 26 HH2 TRP A 2 13.662 4.681 1.664 1.00 0.00 H +ATOM 27 CZ3 TRP A 2 11.563 4.615 1.505 1.00 0.00 C +ATOM 28 HZ3 TRP A 2 11.416 5.156 2.440 1.00 0.00 H +ATOM 29 CE3 TRP A 2 10.418 4.213 0.786 1.00 0.00 C +ATOM 30 HE3 TRP A 2 9.425 4.446 1.168 1.00 0.00 H +ATOM 31 CD2 TRP A 2 10.631 3.520 -0.412 1.00 0.00 C +ATOM 32 C TRP A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 33 O TRP A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 34 OXT TRP A 2 9.465 5.259 0.045 1.00 0.00 O +TER 35 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/train/GY-traj-arrays.npz b/2AA-1-big/train/GY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..979cc80ab122abb521bc9c37d82ff759723a0af2 --- /dev/null +++ b/2AA-1-big/train/GY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cb1d44ad84f6b69fd03b411ce04b0c627c9dbcd939ce66bc6f548fba624a336c +size 11251896 diff --git a/2AA-1-big/train/GY-traj-state0.pdb b/2AA-1-big/train/GY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7da4c18b77cf1ea9bb965d2b613faa23d0ace577 --- /dev/null +++ b/2AA-1-big/train/GY-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.573 1.435 0.932 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.570 1.434 -0.929 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N TYR A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H TYR A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA TYR A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA TYR A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB TYR A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 TYR A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 TYR A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG TYR A 2 9.702 3.079 -1.195 1.00 0.00 C +ATOM 18 CD1 TYR A 2 10.429 2.474 -2.227 1.00 0.00 C +ATOM 19 HD1 TYR A 2 9.905 2.001 -3.058 1.00 0.00 H +ATOM 20 CE1 TYR A 2 11.828 2.477 -2.193 1.00 0.00 C +ATOM 21 HE1 TYR A 2 12.394 2.006 -2.997 1.00 0.00 H +ATOM 22 CZ TYR A 2 12.501 3.084 -1.126 1.00 0.00 C +ATOM 23 OH TYR A 2 13.860 3.087 -1.092 1.00 0.00 O +ATOM 24 HH TYR A 2 14.255 2.646 -1.848 1.00 0.00 H +ATOM 25 CE2 TYR A 2 11.774 3.689 -0.094 1.00 0.00 C +ATOM 26 HE2 TYR A 2 12.298 4.162 0.737 1.00 0.00 H +ATOM 27 CD2 TYR A 2 10.374 3.686 -0.128 1.00 0.00 C +ATOM 28 HD2 TYR A 2 9.808 4.157 0.676 1.00 0.00 H +ATOM 29 C TYR A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 30 O TYR A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 31 OXT TYR A 2 9.465 5.264 0.087 1.00 0.00 O +TER 32 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/HA-traj-arrays.npz b/2AA-1-big/train/HA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e239b58c7993ccc5c43d0513cf2e877cdcd1f210 --- /dev/null +++ b/2AA-1-big/train/HA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1aa960fbd6b97ed098ec3021396f29612187c1ac42b8519fd4dba7d461edddc5 +size 10899096 diff --git a/2AA-1-big/train/HA-traj-state0.pdb b/2AA-1-big/train/HA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fa829e4e0fbca5eb38683bb11666f52e4eb0745a --- /dev/null +++ b/2AA-1-big/train/HA-traj-state0.pdb @@ -0,0 +1,34 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.495 1.309 0.838 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.642 1.445 -0.987 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 OXT ALA A 2 9.443 5.309 -0.012 1.00 0.00 O +TER 31 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/train/HE-traj-arrays.npz b/2AA-1-big/train/HE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c0faacebaabafaaf605d167a62bfd81545b9b4b5 --- /dev/null +++ b/2AA-1-big/train/HE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:73286182c55e03883332dcf79bb7fa7ab9e73c841ed8dbf7c41b26f99c7a811f +size 12663096 diff --git a/2AA-1-big/train/HE-traj-state0.pdb b/2AA-1-big/train/HE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fb046cf8ec19a59dd5694d209fcdcc4b785b9268 --- /dev/null +++ b/2AA-1-big/train/HE-traj-state0.pdb @@ -0,0 +1,39 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.641 1.447 -0.987 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.495 1.306 0.837 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 31 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 32 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 33 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 OXT GLU A 2 9.442 5.327 0.041 1.00 0.00 O +TER 36 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/HG-traj-arrays.npz b/2AA-1-big/train/HG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cffecd3daa021143ee6e5f6b937d98b3a43c039c --- /dev/null +++ b/2AA-1-big/train/HG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b7e0209f229ce9ad238a979fc25632209d9f5c580945b6a27f2b8a7d914c38ca +size 9840696 diff --git a/2AA-1-big/train/HG-traj-state0.pdb b/2AA-1-big/train/HG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f44af7dc4ce92f77ae0d1e8b327f147b03da27b2 --- /dev/null +++ b/2AA-1-big/train/HG-traj-state0.pdb @@ -0,0 +1,31 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.498 1.307 0.840 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.643 1.446 -0.988 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 OXT GLY A 2 9.425 5.312 -0.038 1.00 0.00 O +TER 28 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/train/HL-traj-arrays.npz b/2AA-1-big/train/HL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5173817ebfe5f22e90ffbcac424d414a1c12f3e4 --- /dev/null +++ b/2AA-1-big/train/HL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:11b23db0edc919b94e4fb84e62701f5a623fb3906fec03911507af72a2f64c0e +size 14074296 diff --git a/2AA-1-big/train/HL-traj-state0.pdb b/2AA-1-big/train/HL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e4e31cdaae57e3368625088045ab07c1460659f7 --- /dev/null +++ b/2AA-1-big/train/HL-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.493 1.312 0.836 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.640 1.444 -0.986 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 30 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 31 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 32 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 33 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 36 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT LEU A 2 9.441 5.338 0.029 1.00 0.00 O +TER 40 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/HM-traj-arrays.npz b/2AA-1-big/train/HM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..34a7747b1f78d4530739342cdbe2185671a9a79d --- /dev/null +++ b/2AA-1-big/train/HM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e832bb4846e9da5cb2e8fe87b1deed114909df36a719bc3e2e51cf9630c57fcc +size 13368696 diff --git a/2AA-1-big/train/HM-traj-state0.pdb b/2AA-1-big/train/HM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..861156073fc008499684a5e24ca3738924845d82 --- /dev/null +++ b/2AA-1-big/train/HM-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.495 1.310 0.839 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.641 1.448 -0.986 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 31 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 32 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 33 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 34 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 35 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT MET A 2 9.442 5.324 0.032 1.00 0.00 O +TER 38 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/train/HN-traj-arrays.npz b/2AA-1-big/train/HN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bfce788843ef871c209c9de6e82520b4e5038543 --- /dev/null +++ b/2AA-1-big/train/HN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f60e31b83d4eb5ee67b330a88081b7fc6c683f6bb5fbb30f27f3bc8964694a61 +size 12310296 diff --git a/2AA-1-big/train/HN-traj-state0.pdb b/2AA-1-big/train/HN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..38617e997db705a530a547ec2b178464b1db8f5d --- /dev/null +++ b/2AA-1-big/train/HN-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.644 1.442 -0.988 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.492 1.307 0.835 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 28 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 29 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 30 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 31 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 32 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT ASN A 2 9.440 5.335 0.043 1.00 0.00 O +TER 35 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/HW-traj-arrays.npz b/2AA-1-big/train/HW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..05fe702beac76ffdfa06410e1f95a4b8a48ae504 --- /dev/null +++ b/2AA-1-big/train/HW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:89262356660d1bdcd66adbc72648f6845106209e73eb7b4af74f30cd214a3b13 +size 15838296 diff --git a/2AA-1-big/train/HW-traj-state0.pdb b/2AA-1-big/train/HW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6a64898ff135c85b1264426066e9ce0658eb1977 --- /dev/null +++ b/2AA-1-big/train/HW-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.493 1.306 0.835 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 29 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 30 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 31 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 32 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 33 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 34 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 35 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 36 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 37 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 38 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 39 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 40 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 41 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 42 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT TRP A 2 9.465 5.231 -0.001 1.00 0.00 O +TER 45 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/train/HY-traj-arrays.npz b/2AA-1-big/train/HY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d63587ccca1c0bdf816a360f79107dad24c9039b --- /dev/null +++ b/2AA-1-big/train/HY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4e705cab72d3dc98ad2ed322b34342e07a6e043c55cec5bf57a12c736745ec3c +size 14779896 diff --git a/2AA-1-big/train/HY-traj-state0.pdb b/2AA-1-big/train/HY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cc0044b2335aca4feba10d908cf9cd3ceb7f6c2b --- /dev/null +++ b/2AA-1-big/train/HY-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.639 1.445 -0.985 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.497 1.308 0.839 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 29 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 30 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 31 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 32 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 33 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 34 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 35 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 36 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 37 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 38 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 39 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT TYR A 2 9.438 5.336 0.045 1.00 0.00 O +TER 42 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/IA-traj-arrays.npz b/2AA-1-big/train/IA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..59f81ae50d521b2bd94d7b9d9578078e84a860ca --- /dev/null +++ b/2AA-1-big/train/IA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b2dab06de403ceabe5c77a06f7cf44ee281f80fbe4e3030e40906a10dfd8744 +size 11604696 diff --git a/2AA-1-big/train/IA-traj-state0.pdb b/2AA-1-big/train/IA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0357d1c5dd12119f0be03186657ab96af28a4ad1 --- /dev/null +++ b/2AA-1-big/train/IA-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.326 1.258 0.606 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.802 1.465 -1.087 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 OXT ALA A 2 9.443 5.309 0.015 1.00 0.00 O +TER 33 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/train/IC-traj-arrays.npz b/2AA-1-big/train/IC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..22da9fbce835b28204d66bf7f74b0361b5c022f5 --- /dev/null +++ b/2AA-1-big/train/IC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4bdc66cdb7f53ecfd6c50553e3962fcae891f4c755a5a44e394fe87f1daf04f5 +size 11957496 diff --git a/2AA-1-big/train/IC-traj-state0.pdb b/2AA-1-big/train/IC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..37429dace270b6fc721c5aba06f8fcb573496bc4 --- /dev/null +++ b/2AA-1-big/train/IC-traj-state0.pdb @@ -0,0 +1,37 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.813 1.464 -1.092 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.318 1.265 0.596 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 30 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 31 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 OXT CYS A 2 9.441 5.319 0.046 1.00 0.00 O +TER 34 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/IF-traj-arrays.npz b/2AA-1-big/train/IF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..51cf33f3e1391554581744d9ed2f9587740da530 --- /dev/null +++ b/2AA-1-big/train/IF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:847ff74de08f8600238e2eddf86036fb7e3c13560d93de198119a9997ca5caa6 +size 15132696 diff --git a/2AA-1-big/train/IF-traj-state0.pdb b/2AA-1-big/train/IF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..55a731b805d42ae01c8386ce7990c6c1ebce7c8e --- /dev/null +++ b/2AA-1-big/train/IF-traj-state0.pdb @@ -0,0 +1,46 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.799 1.461 -1.085 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.324 1.264 0.606 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 31 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 32 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 33 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 34 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 35 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 36 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 37 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 38 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 39 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 40 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 OXT PHE A 2 9.436 5.331 0.081 1.00 0.00 O +TER 43 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/IH-traj-arrays.npz b/2AA-1-big/train/IH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c9bf38b18388b2fdd5dfcb5329da2491a690e0e0 --- /dev/null +++ b/2AA-1-big/train/IH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c1b38d5f2e3dbe0fefd0d3ba4801cac5fb94989d75a5e46a51e5190dedeeec6a +size 14074296 diff --git a/2AA-1-big/train/IH-traj-state0.pdb b/2AA-1-big/train/IH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf14f13465dd6f1fbc6660eaa1aebd79ee86e2cc --- /dev/null +++ b/2AA-1-big/train/IH-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.803 1.463 -1.086 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.326 1.257 0.606 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 31 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 32 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 33 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 34 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 35 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 36 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 37 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT HIS A 2 9.437 5.328 0.087 1.00 0.00 O +TER 40 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/II-traj-arrays.npz b/2AA-1-big/train/II-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c926d4040951b3b96eb885586f8594886f60eb57 --- /dev/null +++ b/2AA-1-big/train/II-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad45b288e08d5f9e79647d4a7c69ba3a5e98c2d738f9bb2b1baf668de730576b +size 14779896 diff --git a/2AA-1-big/train/II-traj-state0.pdb b/2AA-1-big/train/II-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4603b4c49a29eecf05e861dab510a77d8b036c8e --- /dev/null +++ b/2AA-1-big/train/II-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.325 1.262 0.606 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.799 1.460 -1.085 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 27 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 28 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 29 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 30 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 31 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 32 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 33 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 34 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 35 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 36 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 37 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 38 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 39 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT ILE A 2 9.440 5.328 0.072 1.00 0.00 O +TER 42 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/IN-traj-arrays.npz b/2AA-1-big/train/IN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3cff93210c51c339406f6b911a0ae53bba0ddb73 --- /dev/null +++ b/2AA-1-big/train/IN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:813cc7a7977c4fa855cafdd2254f863f7bff7bc347b043d0bb1bb65223a82ddf +size 13015896 diff --git a/2AA-1-big/train/IN-traj-state0.pdb b/2AA-1-big/train/IN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7a62be951ed930355a238d27293bae60714c2c30 --- /dev/null +++ b/2AA-1-big/train/IN-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.801 1.464 -1.086 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.261 0.606 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 30 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 31 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 32 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 33 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 34 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT ASN A 2 9.438 5.334 0.072 1.00 0.00 O +TER 37 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/IP-traj-arrays.npz b/2AA-1-big/train/IP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..483d92117ad1a72882b6994d78bc85462901b43d --- /dev/null +++ b/2AA-1-big/train/IP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c6f39038226484c6c5b4857e5fc9368eaedcd3e2911309e37876795d2af94d39 +size 13015896 diff --git a/2AA-1-big/train/IP-traj-state0.pdb b/2AA-1-big/train/IP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..532b34c658398f6f02bf742de457b32474d29bb1 --- /dev/null +++ b/2AA-1-big/train/IP-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.796 1.456 -1.083 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.328 1.258 0.610 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 24 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 25 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 26 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 27 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 28 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 29 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 30 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 31 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 32 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 33 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 34 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 35 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 36 OXT PRO A 2 9.444 3.179 1.319 1.00 0.00 O +TER 37 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/train/IR-traj-arrays.npz b/2AA-1-big/train/IR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f66910a3048f223c4bc778376b67216730a78caa --- /dev/null +++ b/2AA-1-big/train/IR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:647daaea6023b1e6e4ea6ed17815a856a19c23b19b1c966ce2b79b6fc395304b +size 16543896 diff --git a/2AA-1-big/train/IR-traj-state0.pdb b/2AA-1-big/train/IR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bda2c2bc2bd352137197609098dc9db4bfb72892 --- /dev/null +++ b/2AA-1-big/train/IR-traj-state0.pdb @@ -0,0 +1,50 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.320 1.261 0.598 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.805 1.462 -1.088 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 36 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 37 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 38 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 39 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 40 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 41 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 42 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 43 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 44 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 OXT ARG A 2 9.440 5.326 0.065 1.00 0.00 O +TER 47 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/train/IT-traj-arrays.npz b/2AA-1-big/train/IT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d0341ac78b0a28e813d22da49f5f8323e1ff10c8 --- /dev/null +++ b/2AA-1-big/train/IT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a535ff4c3bf76dbc61b9e18776d8507cec88504fe834dd11780ba870e7b159a9 +size 13015896 diff --git a/2AA-1-big/train/IT-traj-state0.pdb b/2AA-1-big/train/IT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fed7a254dcfaeda664087ea042d36fba6bb0c60e --- /dev/null +++ b/2AA-1-big/train/IT-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.786 1.466 -1.079 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.328 1.257 0.609 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 28 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 29 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 30 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 31 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 32 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 33 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 34 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT THR A 2 9.443 5.319 0.035 1.00 0.00 O +TER 37 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/KF-traj-arrays.npz b/2AA-1-big/train/KF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2d57a4d98d49839ddba46d415920db01b4c25ccc --- /dev/null +++ b/2AA-1-big/train/KF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:76743325809ee3002e95273ca9a6dd36708c3767c1d0bfdcce85799990f81228 +size 16191096 diff --git a/2AA-1-big/train/KF-traj-state0.pdb b/2AA-1-big/train/KF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..55deef12fc18c280697d55ef058788a312e44a80 --- /dev/null +++ b/2AA-1-big/train/KF-traj-state0.pdb @@ -0,0 +1,49 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.647 1.444 -0.991 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.489 1.300 0.830 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 33 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 34 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 35 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 36 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 37 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 38 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 39 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 40 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 41 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 42 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 43 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 44 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 45 OXT PHE A 2 9.437 5.330 0.068 1.00 0.00 O +TER 46 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/KH-traj-arrays.npz b/2AA-1-big/train/KH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e8e92f57f20a7adc0be94c62d1b8cee800a6db3b --- /dev/null +++ b/2AA-1-big/train/KH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f1cb7ac8dee2252d1d42d0ae5526e73b74107f8d6aa3665b986279ddc6b76029 +size 15132696 diff --git a/2AA-1-big/train/KH-traj-state0.pdb b/2AA-1-big/train/KH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9d8856d31a7c44b5b6e433aaa8e1eaaa7df385b2 --- /dev/null +++ b/2AA-1-big/train/KH-traj-state0.pdb @@ -0,0 +1,46 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.646 1.442 -0.990 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.490 1.300 0.831 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 33 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 34 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 35 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 36 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 37 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 38 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 39 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 40 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 OXT HIS A 2 9.438 5.328 0.074 1.00 0.00 O +TER 43 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/KK-traj-arrays.npz b/2AA-1-big/train/KK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..70687e8236ed5c010be3c4e7523b339fc148ed43 --- /dev/null +++ b/2AA-1-big/train/KK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:69d1a42ebe0d4b14249568da366533f4df9556abc347135f038e319b00cddcc5 +size 16896696 diff --git a/2AA-1-big/train/KK-traj-state0.pdb b/2AA-1-big/train/KK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d42b314af5beeb629e1cd421cb280d4c0e113c0b --- /dev/null +++ b/2AA-1-big/train/KK-traj-state0.pdb @@ -0,0 +1,51 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.503 1.289 0.843 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.633 1.445 -0.982 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 38 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 41 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 45 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 46 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 47 OXT LYS A 2 9.441 5.325 0.052 1.00 0.00 O +TER 48 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/KM-traj-arrays.npz b/2AA-1-big/train/KM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..40b3c093e43eca0d77f3ba6dedc4e1fd1718f4bb --- /dev/null +++ b/2AA-1-big/train/KM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:74869d77f2dc52f11a618596d0617e1de73e3c5e3dd0858720bd2e44e3f7b433 +size 15132696 diff --git a/2AA-1-big/train/KM-traj-state0.pdb b/2AA-1-big/train/KM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f5a9265f9fc347e1d09ec8a5a708a571fa4277e6 --- /dev/null +++ b/2AA-1-big/train/KM-traj-state0.pdb @@ -0,0 +1,46 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.647 1.441 -0.990 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.488 1.302 0.829 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 35 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 36 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 37 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 38 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 39 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 40 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 OXT MET A 2 9.441 5.324 0.047 1.00 0.00 O +TER 43 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/train/KP-traj-arrays.npz b/2AA-1-big/train/KP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ffddec9789d5d7e43adca3a106f9ddb66d1b92bc --- /dev/null +++ b/2AA-1-big/train/KP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:72f58d8df3c9c2b28db42f0ba12d2b57f8920bf9bba8a18e801bd8e5133cedc9 +size 14074296 diff --git a/2AA-1-big/train/KP-traj-state0.pdb b/2AA-1-big/train/KP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..13f4dd044c56aa61c5deccc9c5052cd9bfc89c0a --- /dev/null +++ b/2AA-1-big/train/KP-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.651 1.434 -0.993 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.491 1.298 0.831 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 27 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 28 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 29 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 30 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 31 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 32 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 33 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 34 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 35 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 36 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 37 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 38 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 39 OXT PRO A 2 9.443 3.183 1.321 1.00 0.00 O +TER 40 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/train/KT-traj-arrays.npz b/2AA-1-big/train/KT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6c11c4bf5a8b1e732a6cfadc7381956b97f389e5 --- /dev/null +++ b/2AA-1-big/train/KT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2a1a9ba16186d6f34e63a0953e4d62ebd8bbfe2556cf9a89745b3fbcef1efbb9 +size 14074296 diff --git a/2AA-1-big/train/KT-traj-state0.pdb b/2AA-1-big/train/KT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..91169ed4009ccc64e9d8c3bb8368affab18c1747 --- /dev/null +++ b/2AA-1-big/train/KT-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.494 1.302 0.835 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.636 1.444 -0.983 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 31 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 32 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 33 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 34 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 35 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 36 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 37 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT THR A 2 9.443 5.319 0.023 1.00 0.00 O +TER 40 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/KW-traj-arrays.npz b/2AA-1-big/train/KW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..297f461a9a1b857c51641754304df2aada4beeb2 --- /dev/null +++ b/2AA-1-big/train/KW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:45b578245879ce538cc932f124e1588256fb5c4c55f93ac356e5c9ac2050cc72 +size 17602296 diff --git a/2AA-1-big/train/KW-traj-state0.pdb b/2AA-1-big/train/KW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c134f3e6627b8674dd0d7e36ad26ab9d997823fa --- /dev/null +++ b/2AA-1-big/train/KW-traj-state0.pdb @@ -0,0 +1,53 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.647 1.442 -0.990 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.488 1.301 0.829 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 33 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 34 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 35 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 36 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 37 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 38 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 39 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 40 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 41 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 42 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 43 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 44 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 45 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 46 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 47 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 OXT TRP A 2 9.436 5.329 0.018 1.00 0.00 O +TER 50 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/train/KY-traj-arrays.npz b/2AA-1-big/train/KY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..877ecffe3949637004b44bc04c3543a8306fb8dd --- /dev/null +++ b/2AA-1-big/train/KY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:885af3714b15eeb814f43396c4c396802472ca2f3f541772fd86c5740f9d2622 +size 16543896 diff --git a/2AA-1-big/train/KY-traj-state0.pdb b/2AA-1-big/train/KY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..174aa1e751a441ab5805efb2072ea6ff0bcf72e7 --- /dev/null +++ b/2AA-1-big/train/KY-traj-state0.pdb @@ -0,0 +1,50 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.654 1.442 -0.995 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.487 1.302 0.828 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 33 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 34 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 35 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 36 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 37 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 38 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 39 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 40 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 41 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 42 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 43 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 44 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 OXT TYR A 2 9.437 5.334 0.062 1.00 0.00 O +TER 47 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/LC-traj-arrays.npz b/2AA-1-big/train/LC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..594b8dcc3c7fe5e43282928df71265a8829cc2cb --- /dev/null +++ b/2AA-1-big/train/LC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:29a5768765c3b6e841dc2d7817dfeab2c352ac15d358fb697c3b954363ea234d +size 11957496 diff --git a/2AA-1-big/train/LC-traj-state0.pdb b/2AA-1-big/train/LC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ff64c415217effd0fa330e39dae9bf94db9a12d --- /dev/null +++ b/2AA-1-big/train/LC-traj-state0.pdb @@ -0,0 +1,37 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.494 1.299 0.835 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.644 1.434 -0.988 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 30 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 31 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 OXT CYS A 2 9.441 5.320 0.046 1.00 0.00 O +TER 34 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/LD-traj-arrays.npz b/2AA-1-big/train/LD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6721c3020405736a36a066c75f5dd6dbba41b2be --- /dev/null +++ b/2AA-1-big/train/LD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0e319d9e20b4e5bd3874963f5aceaf17b488f1689448055d3143b34ce4fcde70 +size 12310296 diff --git a/2AA-1-big/train/LD-traj-state0.pdb b/2AA-1-big/train/LD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a4b0ccd11bc062d199621cff589a34c51837ce93 --- /dev/null +++ b/2AA-1-big/train/LD-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.646 1.433 -0.989 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.493 1.300 0.834 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 30 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 31 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 32 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT ASP A 2 9.436 5.333 0.105 1.00 0.00 O +TER 35 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/train/LF-traj-arrays.npz b/2AA-1-big/train/LF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2631851c5c2edab31ed1af27293ae16b3683b962 --- /dev/null +++ b/2AA-1-big/train/LF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:02a053d16527be1f471d398b441796c2b6052c7f9096c8676b9d9b646cb0daf8 +size 15132696 diff --git a/2AA-1-big/train/LF-traj-state0.pdb b/2AA-1-big/train/LF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9819c92e4a355019396bbe2ac91740b6f970e3e8 --- /dev/null +++ b/2AA-1-big/train/LF-traj-state0.pdb @@ -0,0 +1,46 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.642 1.433 -0.986 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.496 1.298 0.836 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 31 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 32 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 33 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 34 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 35 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 36 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 37 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 38 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 39 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 40 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 OXT PHE A 2 9.436 5.333 0.081 1.00 0.00 O +TER 43 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/LG-traj-arrays.npz b/2AA-1-big/train/LG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b74503e33f542af21c94f601deb7cce6dbd1bb32 --- /dev/null +++ b/2AA-1-big/train/LG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4b4832c8d8bcd22ef420991e91dc49cd5c0c18202245383c4a70d2fec1a82bc0 +size 10546296 diff --git a/2AA-1-big/train/LG-traj-state0.pdb b/2AA-1-big/train/LG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bc9248f012e335c31b9703b66ffee80801d0d22b --- /dev/null +++ b/2AA-1-big/train/LG-traj-state0.pdb @@ -0,0 +1,33 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.648 1.431 -0.990 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.490 1.302 0.832 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 27 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 28 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 29 OXT GLY A 2 9.425 5.314 -0.010 1.00 0.00 O +TER 30 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/train/LH-traj-arrays.npz b/2AA-1-big/train/LH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fb2b96dedaa1047c92db8b7709d49e22beb5e900 --- /dev/null +++ b/2AA-1-big/train/LH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:73a3285861d3a0a4ce8d5210ef62b6019eb9b26a6b50a886d9cce828c05e50ca +size 14074296 diff --git a/2AA-1-big/train/LH-traj-state0.pdb b/2AA-1-big/train/LH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d0a3adf5c79d2a4d30f548bf4bd32aa19e01981b --- /dev/null +++ b/2AA-1-big/train/LH-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.648 1.436 -0.990 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.489 1.300 0.829 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 31 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 32 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 33 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 34 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 35 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 36 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 37 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT HIS A 2 9.436 5.330 0.087 1.00 0.00 O +TER 40 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/LI-traj-arrays.npz b/2AA-1-big/train/LI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fbd3e3055657d3b81c9a96e29720556f725fa621 --- /dev/null +++ b/2AA-1-big/train/LI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:53e1b5cfed3dc9fc4c73180a084072e68d2c5fc2ec8ca98103225393fbe1c21e +size 14779896 diff --git a/2AA-1-big/train/LI-traj-state0.pdb b/2AA-1-big/train/LI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ea5874cd464f86d2f8afb550179ca56bc7e02fe9 --- /dev/null +++ b/2AA-1-big/train/LI-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.637 1.438 -0.983 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.500 1.298 0.840 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 27 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 28 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 29 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 30 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 31 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 32 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 33 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 34 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 35 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 36 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 37 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 38 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 39 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT ILE A 2 9.440 5.330 0.072 1.00 0.00 O +TER 42 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/LK-traj-arrays.npz b/2AA-1-big/train/LK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..be8dd00088c2a55271e16ca95f895252c72b8be1 --- /dev/null +++ b/2AA-1-big/train/LK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:03ae68e150b34f55801f64bc33197bc69ae79ca25d3da032e5dc82b068fbab2b +size 15838296 diff --git a/2AA-1-big/train/LK-traj-state0.pdb b/2AA-1-big/train/LK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3abb818657cd7e49b0d9f13f0de5f4b5c2595e62 --- /dev/null +++ b/2AA-1-big/train/LK-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.643 1.432 -0.986 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.495 1.298 0.835 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 36 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 37 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 38 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 39 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 40 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 41 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 42 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT LYS A 2 9.440 5.327 0.064 1.00 0.00 O +TER 45 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/LL-traj-arrays.npz b/2AA-1-big/train/LL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..add1f5ea7bdbf30d176b45e56caec7239162d1a3 --- /dev/null +++ b/2AA-1-big/train/LL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e0dd2c6612e7e04a6fbf7934f1b742ad8831c5245fe04c0551b264060a1a6b52 +size 14779896 diff --git a/2AA-1-big/train/LL-traj-state0.pdb b/2AA-1-big/train/LL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..451fe29592360e13a3b05e045e77004b7bb3b8bd --- /dev/null +++ b/2AA-1-big/train/LL-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.642 1.431 -0.986 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.300 0.835 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT LEU A 2 9.439 5.339 0.057 1.00 0.00 O +TER 42 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/LN-traj-arrays.npz b/2AA-1-big/train/LN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2f46f6f80758a0f8defa4d01a78616c23942b3d4 --- /dev/null +++ b/2AA-1-big/train/LN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c761dbf5c7161259ec2c510b7a80559aecc7a5f9a20f8dadc5d847c4756207a2 +size 13015896 diff --git a/2AA-1-big/train/LN-traj-state0.pdb b/2AA-1-big/train/LN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c8b41980502e9c4b681ce446a1f4376668ad7c01 --- /dev/null +++ b/2AA-1-big/train/LN-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.639 1.433 -0.984 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.499 1.300 0.840 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 30 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 31 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 32 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 33 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 34 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT ASN A 2 9.438 5.336 0.072 1.00 0.00 O +TER 37 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/LP-traj-arrays.npz b/2AA-1-big/train/LP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..52c6824e9046ec647d3dd67d7dde9fbe4e0c8f6e --- /dev/null +++ b/2AA-1-big/train/LP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:308eb41ebb5f09b8127f88b3a5fce7a5445e818564e1f44eb7c6e206bcff7d73 +size 13015896 diff --git a/2AA-1-big/train/LP-traj-state0.pdb b/2AA-1-big/train/LP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5afcbae49eb92a9a74562ab2afc3f9088d66490f --- /dev/null +++ b/2AA-1-big/train/LP-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.648 1.429 -0.990 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.491 1.291 0.829 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 24 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 25 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 26 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 27 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 28 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 29 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 30 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 31 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 32 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 33 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 34 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 35 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 36 OXT PRO A 2 9.443 3.183 1.321 1.00 0.00 O +TER 37 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/train/LQ-traj-arrays.npz b/2AA-1-big/train/LQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..978a5a61bfc9c411758158f8b4cb9d14e984b0bb --- /dev/null +++ b/2AA-1-big/train/LQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0d36e5f6eec70545d4f3fb43591529fa644dded40ebd0b01f169d590fed8340f +size 14074296 diff --git a/2AA-1-big/train/LQ-traj-state0.pdb b/2AA-1-big/train/LQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b9ab3ed1ab6903976ea3541a0d3fc845e21189a6 --- /dev/null +++ b/2AA-1-big/train/LQ-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.496 1.301 0.837 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.644 1.431 -0.988 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 33 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 34 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 35 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 36 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 37 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT GLN A 2 9.440 5.328 0.067 1.00 0.00 O +TER 40 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/LS-traj-arrays.npz b/2AA-1-big/train/LS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..73bc3dcd838e97006ae04c5155e1309cf552dbd4 --- /dev/null +++ b/2AA-1-big/train/LS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cd5062a5f55ea4b323c8e38a2e47d5456c7b346d3f1259806b45dc7a1be091ef +size 11957496 diff --git a/2AA-1-big/train/LS-traj-state0.pdb b/2AA-1-big/train/LS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1062cdb3d46521466a8fdae4f0def7682c044d85 --- /dev/null +++ b/2AA-1-big/train/LS-traj-state0.pdb @@ -0,0 +1,37 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.647 1.436 -0.989 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.496 1.295 0.836 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 OXT SER A 2 9.441 5.324 0.050 1.00 0.00 O +TER 34 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/train/LT-traj-arrays.npz b/2AA-1-big/train/LT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d78b9f4211286b96bfc4f333d37cdec2714bbff7 --- /dev/null +++ b/2AA-1-big/train/LT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e2af0c5f5a375c25a1d1fb23162a0876e4b435e9f32e48450a3b9aa790119909 +size 13015896 diff --git a/2AA-1-big/train/LT-traj-state0.pdb b/2AA-1-big/train/LT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..99bc7de537c0d753f4c2ac272fcf6713d61069cb --- /dev/null +++ b/2AA-1-big/train/LT-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.501 1.299 0.842 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.626 1.437 -0.975 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 28 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 29 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 30 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 31 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 32 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 33 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 34 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT THR A 2 9.443 5.320 0.035 1.00 0.00 O +TER 37 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/MG-traj-arrays.npz b/2AA-1-big/train/MG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dfb1fcde613cec01b99387fee74f8ad469cd4096 --- /dev/null +++ b/2AA-1-big/train/MG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2f23d90ccf5ae126dff39592f73d221035ac878f681261f9c8c3ad644d6b1130 +size 9840696 diff --git a/2AA-1-big/train/MG-traj-state0.pdb b/2AA-1-big/train/MG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4c386b4c6ac1f630be96d7c2089751d722126bc0 --- /dev/null +++ b/2AA-1-big/train/MG-traj-state0.pdb @@ -0,0 +1,31 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.649 1.443 -0.992 1.00 0.00 H +ATOM 3 H3 MET A 1 2.490 1.309 0.833 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 25 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 26 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 27 OXT GLY A 2 9.425 5.311 -0.021 1.00 0.00 O +TER 28 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/train/MH-traj-arrays.npz b/2AA-1-big/train/MH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..686b373a8e033c5deaefe0f48ad80a27d9cf3489 --- /dev/null +++ b/2AA-1-big/train/MH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c17254883d47527719a7f7426f70a0f6fa33af1ff719126ec702413500828e46 +size 13368696 diff --git a/2AA-1-big/train/MH-traj-state0.pdb b/2AA-1-big/train/MH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..53627741c2268bbe75e5b71e8b5448b1ce65af3c --- /dev/null +++ b/2AA-1-big/train/MH-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.490 1.305 0.832 1.00 0.00 H +ATOM 3 H3 MET A 1 2.644 1.449 -0.988 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 29 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 30 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 31 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 32 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 33 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 34 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 35 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT HIS A 2 9.437 5.328 0.077 1.00 0.00 O +TER 38 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/ML-traj-arrays.npz b/2AA-1-big/train/ML-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a1a0b45683bff97e91bcdf9d492f11ac9354189d --- /dev/null +++ b/2AA-1-big/train/ML-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0d77b036fc88f0bcb64967d2162b43d2c67fac62dfa79d6dc487c0fae96565c6 +size 14074296 diff --git a/2AA-1-big/train/ML-traj-state0.pdb b/2AA-1-big/train/ML-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f768d6386e3225c2c275c93396434f4aff839798 --- /dev/null +++ b/2AA-1-big/train/ML-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.645 1.443 -0.988 1.00 0.00 H +ATOM 3 H3 MET A 1 2.492 1.306 0.834 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 30 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 31 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 32 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 33 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 36 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT LEU A 2 9.440 5.337 0.047 1.00 0.00 O +TER 40 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/MM-traj-arrays.npz b/2AA-1-big/train/MM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..96010568859b29061be51cb9ffe0b5e55d557151 --- /dev/null +++ b/2AA-1-big/train/MM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c805d542ca14203af4e9fce5745a92b31458232a580cf9f3d4f65f4ba16f36af +size 13368696 diff --git a/2AA-1-big/train/MM-traj-state0.pdb b/2AA-1-big/train/MM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fe4a1ae91033ec3915a95b84e31f6f42a69ee9d3 --- /dev/null +++ b/2AA-1-big/train/MM-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.644 1.445 -0.989 1.00 0.00 H +ATOM 3 H3 MET A 1 2.493 1.306 0.835 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 31 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 32 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 33 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 34 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 35 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT MET A 2 9.441 5.323 0.049 1.00 0.00 O +TER 38 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/train/MP-traj-arrays.npz b/2AA-1-big/train/MP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..88886e9035c2b74df3821ca4479933fb38b8c1ef --- /dev/null +++ b/2AA-1-big/train/MP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8c8415206fc2ed3fdc0e0dffea54f75800f4082988d97cbfe2a37ed3239b9c36 +size 12310296 diff --git a/2AA-1-big/train/MP-traj-state0.pdb b/2AA-1-big/train/MP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f670d188f05343826eecac1e331184634c292184 --- /dev/null +++ b/2AA-1-big/train/MP-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.645 1.440 -0.989 1.00 0.00 H +ATOM 3 H3 MET A 1 2.491 1.300 0.832 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 22 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 23 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 24 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 25 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 26 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 27 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 28 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 29 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 30 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 31 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 32 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 33 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 34 OXT PRO A 2 9.443 3.183 1.321 1.00 0.00 O +TER 35 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/train/MT-traj-arrays.npz b/2AA-1-big/train/MT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2e988194a92b8906cb19a75e0c626e81431d570d --- /dev/null +++ b/2AA-1-big/train/MT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb5fe10bbb89fa153db504ed423e980f97a57997f7b8ef5e96fed410283d3d0b +size 12310296 diff --git a/2AA-1-big/train/MT-traj-state0.pdb b/2AA-1-big/train/MT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a573f0259f6693b6b5dbcd3958c69793b519369b --- /dev/null +++ b/2AA-1-big/train/MT-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.634 1.441 -0.981 1.00 0.00 H +ATOM 3 H3 MET A 1 2.495 1.314 0.840 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 27 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 28 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 29 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 30 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 31 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 32 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT THR A 2 9.443 5.318 0.025 1.00 0.00 O +TER 35 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/NL-traj-arrays.npz b/2AA-1-big/train/NL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cf4afb8877389bb826b9f0328829651afb86e37b --- /dev/null +++ b/2AA-1-big/train/NL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1c9a80c351c98c1331b5cd215799b142b2e580a019319a7476ccfcc88e7a5202 +size 13015896 diff --git a/2AA-1-big/train/NL-traj-state0.pdb b/2AA-1-big/train/NL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6e2db5fae59fbbfc0ed2354c62070eea4445eba8 --- /dev/null +++ b/2AA-1-big/train/NL-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.493 1.308 0.836 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.643 1.445 -0.988 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT LEU A 2 9.440 5.339 0.052 1.00 0.00 O +TER 37 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/NM-traj-arrays.npz b/2AA-1-big/train/NM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..81d87846ff9fae3cd6c3854b00dc2297cae383d4 --- /dev/null +++ b/2AA-1-big/train/NM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed7ee04013507c5f2a37a65051a3902e54507ec8e6d2b8da1a41fdbf892ce896 +size 12310296 diff --git a/2AA-1-big/train/NM-traj-state0.pdb b/2AA-1-big/train/NM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7ec41e98b7500aa05b644b56eb48cb02210cb785 --- /dev/null +++ b/2AA-1-big/train/NM-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.494 1.309 0.836 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.643 1.448 -0.988 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 28 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 29 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 30 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 31 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 32 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT MET A 2 9.441 5.326 0.055 1.00 0.00 O +TER 35 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/train/NN-traj-arrays.npz b/2AA-1-big/train/NN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8d5a28ba4d38e1c2fefa677bbeafb48aca6e4b18 --- /dev/null +++ b/2AA-1-big/train/NN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b60cb66b282e579dd3d92ef80921b5cda92aefe62762443b681cc464cf02f5dc +size 11251896 diff --git a/2AA-1-big/train/NN-traj-state0.pdb b/2AA-1-big/train/NN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a6d4b380c7da67c222388af4309c919db6eef06c --- /dev/null +++ b/2AA-1-big/train/NN-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.492 1.308 0.835 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 25 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 26 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 27 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 28 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 29 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT ASN A 2 9.438 5.336 0.066 1.00 0.00 O +TER 32 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/NP-traj-arrays.npz b/2AA-1-big/train/NP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..713335d9dce4e8df91c896833867f2f26ba15d34 --- /dev/null +++ b/2AA-1-big/train/NP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:648e941b9432c07c0270874aa3aaa289f39bb0092193e0cf54d48777eb1589bb +size 11251896 diff --git a/2AA-1-big/train/NP-traj-state0.pdb b/2AA-1-big/train/NP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8d604458c9e1e4f9f7b4388c1b7e78c1be3edc5a --- /dev/null +++ b/2AA-1-big/train/NP-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.290 2.170 -0.071 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.473 0.685 -0.194 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 19 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 20 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 21 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 22 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 23 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 24 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 25 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 26 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 27 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 28 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 29 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 30 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 31 OXT PRO A 2 9.443 3.182 1.321 1.00 0.00 O +TER 32 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/train/NR-traj-arrays.npz b/2AA-1-big/train/NR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..137d79fd2894565323432295263d56f7a9a5930b --- /dev/null +++ b/2AA-1-big/train/NR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:444a9a6d025dc79655c8ca1f7564427d6d8e1187b909167b151dd51186ea6fdc +size 14779896 diff --git a/2AA-1-big/train/NR-traj-state0.pdb b/2AA-1-big/train/NR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..058fdc93d75063fafaa9dc9cad6ea9ec7c41c554 --- /dev/null +++ b/2AA-1-big/train/NR-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.493 1.305 0.835 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT ARG A 2 9.440 5.328 0.060 1.00 0.00 O +TER 42 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/train/NS-traj-arrays.npz b/2AA-1-big/train/NS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4ff553f82612cc9abcacc95afc650346792bfd08 --- /dev/null +++ b/2AA-1-big/train/NS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e71c3d00c90b3582a23afa13e2c333bff5640cd12b97893e5d26f1a2933b2098 +size 10193496 diff --git a/2AA-1-big/train/NS-traj-state0.pdb b/2AA-1-big/train/NS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..eba6700011ed1c8f85e774b6d8d670db11078bd1 --- /dev/null +++ b/2AA-1-big/train/NS-traj-state0.pdb @@ -0,0 +1,32 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.645 1.447 -0.989 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.494 1.307 0.836 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 25 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 26 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 OXT SER A 2 9.441 5.324 0.045 1.00 0.00 O +TER 29 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/train/QA-traj-arrays.npz b/2AA-1-big/train/QA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3103c3796deaf04f4574eaac647c8eefe668f36f --- /dev/null +++ b/2AA-1-big/train/QA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8c11a833b9af0df0a462410b4caa571eda18955e4fdcbaa7f41d6732d16f8bd3 +size 10899096 diff --git a/2AA-1-big/train/QA-traj-state0.pdb b/2AA-1-big/train/QA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..49e84203ce1c5d4af5ee9b5819dfe025404afdb5 --- /dev/null +++ b/2AA-1-big/train/QA-traj-state0.pdb @@ -0,0 +1,34 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.648 1.446 -0.992 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.490 1.304 0.831 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 OXT ALA A 2 9.443 5.309 0.005 1.00 0.00 O +TER 31 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/train/QD-traj-arrays.npz b/2AA-1-big/train/QD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cd1157fdbfb38681e4c6d32302452285f264c3ec --- /dev/null +++ b/2AA-1-big/train/QD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9d7da8783d3e86e986eecef65d2a1d143af81d27157e7d0310013b46e2838c01 +size 11604696 diff --git a/2AA-1-big/train/QD-traj-state0.pdb b/2AA-1-big/train/QD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..97603a779757263007a6123772873f5b91e9db8c --- /dev/null +++ b/2AA-1-big/train/QD-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.490 1.305 0.832 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.648 1.443 -0.991 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 30 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 OXT ASP A 2 9.437 5.331 0.095 1.00 0.00 O +TER 33 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/train/QE-traj-arrays.npz b/2AA-1-big/train/QE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..953580a90ae3230c2224397dea39494bce1c104a --- /dev/null +++ b/2AA-1-big/train/QE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba7708e556043be3a63c4cc8be5d25470805bb1fbb59815f6c6440e14db88702 +size 12663096 diff --git a/2AA-1-big/train/QE-traj-state0.pdb b/2AA-1-big/train/QE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a4ecbb2a2e88102f44c9241066fc8b9db47f2726 --- /dev/null +++ b/2AA-1-big/train/QE-traj-state0.pdb @@ -0,0 +1,39 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.491 1.305 0.833 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.648 1.446 -0.991 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 31 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 32 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 33 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 OXT GLU A 2 9.440 5.327 0.058 1.00 0.00 O +TER 36 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/QH-traj-arrays.npz b/2AA-1-big/train/QH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4a56aa6b8156ee5aa3f15b1052d0be531f4e3d65 --- /dev/null +++ b/2AA-1-big/train/QH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:95c46d4caf102b044a6cd6242d0f6d3d1314fbf976076e11f3e2a63ba3f253c4 +size 13368696 diff --git a/2AA-1-big/train/QH-traj-state0.pdb b/2AA-1-big/train/QH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8aa7f813c1fa78eee456efed59297ab0344e7103 --- /dev/null +++ b/2AA-1-big/train/QH-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.640 1.445 -0.986 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.496 1.304 0.837 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 29 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 30 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 31 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 32 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 33 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 34 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 35 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT HIS A 2 9.437 5.328 0.077 1.00 0.00 O +TER 38 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/QI-traj-arrays.npz b/2AA-1-big/train/QI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7276562690c10f8866a679ae23be9c2e13f179c1 --- /dev/null +++ b/2AA-1-big/train/QI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ee29777f2bdbfadc632e397521f59a3ad1517480d25dc98d1cdf744b50754dc5 +size 14074296 diff --git a/2AA-1-big/train/QI-traj-state0.pdb b/2AA-1-big/train/QI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4e3807874150e736756c93015e40e32aaaa538bb --- /dev/null +++ b/2AA-1-big/train/QI-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.495 1.303 0.837 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.639 1.442 -0.985 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 25 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 26 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 27 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 28 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 29 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 30 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 31 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 32 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 33 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 34 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 35 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 36 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 37 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT ILE A 2 9.441 5.328 0.062 1.00 0.00 O +TER 40 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/QK-traj-arrays.npz b/2AA-1-big/train/QK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3324a46f5865e61bdb67d77bacdb1cccf5fcd502 --- /dev/null +++ b/2AA-1-big/train/QK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e22546917f9fb3592034c1bff6dfbd4d0f7916f63da0881219137eed6ab8767e +size 15132696 diff --git a/2AA-1-big/train/QK-traj-state0.pdb b/2AA-1-big/train/QK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c0303126e24ea9be516fcb70cb1ed14890394e29 --- /dev/null +++ b/2AA-1-big/train/QK-traj-state0.pdb @@ -0,0 +1,46 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.493 1.304 0.834 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.644 1.449 -0.989 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 34 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 35 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 36 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 37 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 38 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 39 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 40 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 OXT LYS A 2 9.441 5.325 0.054 1.00 0.00 O +TER 43 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/QL-traj-arrays.npz b/2AA-1-big/train/QL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8e43da09123ecc092eb10988f238ac8a93bf7bfe --- /dev/null +++ b/2AA-1-big/train/QL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:36a7bd9df53167f8f8082b2d30f86c726c99c5a214416ed478d8c6f36d2215a5 +size 14074296 diff --git a/2AA-1-big/train/QL-traj-state0.pdb b/2AA-1-big/train/QL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e741f6d3509795ef16b5c580bebf32530a965028 --- /dev/null +++ b/2AA-1-big/train/QL-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.494 1.303 0.836 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.640 1.444 -0.986 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 30 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 31 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 32 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 33 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 34 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 36 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 37 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT LEU A 2 9.440 5.337 0.047 1.00 0.00 O +TER 40 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/QN-traj-arrays.npz b/2AA-1-big/train/QN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fb154a7654666669f539d4022068b4e3e9bd7aa2 --- /dev/null +++ b/2AA-1-big/train/QN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0509872e73b1e2fc640d15ce242b3e12c146b4a7da5d339d8d746be6138a8c70 +size 12310296 diff --git a/2AA-1-big/train/QN-traj-state0.pdb b/2AA-1-big/train/QN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2fd2bcee55626e226a568c23f4f444a939228ba0 --- /dev/null +++ b/2AA-1-big/train/QN-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.645 1.443 -0.989 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.493 1.300 0.833 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 28 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 29 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 30 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 31 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 32 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT ASN A 2 9.439 5.334 0.061 1.00 0.00 O +TER 35 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/QP-traj-arrays.npz b/2AA-1-big/train/QP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..df6be9e2b6692d308df172166c6a3031fcceac54 --- /dev/null +++ b/2AA-1-big/train/QP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d39e75f7eb3f5d830fa4bb576d14f8524068238f0a8eadf854e9ef50b6700484 +size 12310296 diff --git a/2AA-1-big/train/QP-traj-state0.pdb b/2AA-1-big/train/QP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bcbb720a949237121813bfdb75507c6d96cb3804 --- /dev/null +++ b/2AA-1-big/train/QP-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.488 1.298 0.828 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.650 1.440 -0.993 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 22 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 23 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 24 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 25 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 26 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 27 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 28 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 29 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 30 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 31 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 32 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 33 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 34 OXT PRO A 2 9.443 3.182 1.320 1.00 0.00 O +TER 35 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/train/QR-traj-arrays.npz b/2AA-1-big/train/QR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dd12d4ef7f8631f9c58de5a9ae3a89127efe33ea --- /dev/null +++ b/2AA-1-big/train/QR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2190fc7e15f57ea6d9194542601f565359d135bb247de96470e948d3c2058aed +size 15838296 diff --git a/2AA-1-big/train/QR-traj-state0.pdb b/2AA-1-big/train/QR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7d41f2471506311812ea84c0766f1066dccc2452 --- /dev/null +++ b/2AA-1-big/train/QR-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.493 1.299 0.833 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.641 1.444 -0.987 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 34 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 35 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 36 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 37 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 38 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 39 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 40 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 41 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 42 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT ARG A 2 9.440 5.325 0.055 1.00 0.00 O +TER 45 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/train/QS-traj-arrays.npz b/2AA-1-big/train/QS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ad419321ce0720279005a088fb90d7d4d35c410c --- /dev/null +++ b/2AA-1-big/train/QS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5aa89a6b2229233998544b743d961e7f73fc47391d3430cfa44e8c3464967575 +size 11251896 diff --git a/2AA-1-big/train/QS-traj-state0.pdb b/2AA-1-big/train/QS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4cdec6aa40696db8bbe36093cd6f329ace046c20 --- /dev/null +++ b/2AA-1-big/train/QS-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.659 1.446 -0.999 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.479 1.306 0.821 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 28 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 29 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT SER A 2 9.442 5.322 0.040 1.00 0.00 O +TER 32 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/train/QT-traj-arrays.npz b/2AA-1-big/train/QT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dc8c35c56a339f29fb2d7747e8d247e9b97d0aed --- /dev/null +++ b/2AA-1-big/train/QT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:655d6423f094e1eb584e812f45b2262d5ccf4dd986949b07b4283da26e04e63c +size 12310296 diff --git a/2AA-1-big/train/QT-traj-state0.pdb b/2AA-1-big/train/QT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e0c91adc913894480bf610550a0a44cdf663978c --- /dev/null +++ b/2AA-1-big/train/QT-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.503 1.306 0.845 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.626 1.447 -0.976 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 27 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 28 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 29 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 30 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 31 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 32 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT THR A 2 9.443 5.319 0.025 1.00 0.00 O +TER 35 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/QV-traj-arrays.npz b/2AA-1-big/train/QV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1a770227ee01691b03f4602a024e5ee8d44b5e08 --- /dev/null +++ b/2AA-1-big/train/QV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d05b44413c1ee15c82c7d946d81702948c1eb2d3a5abe7d082900d1c206661b2 +size 13015896 diff --git a/2AA-1-big/train/QV-traj-state0.pdb b/2AA-1-big/train/QV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9c2822774e05c8f64d18195d3e4301b500d4730d --- /dev/null +++ b/2AA-1-big/train/QV-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.640 1.441 -0.986 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.495 1.302 0.837 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 27 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 28 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 29 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 30 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 33 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT VAL A 2 9.441 5.326 0.054 1.00 0.00 O +TER 37 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/train/QY-traj-arrays.npz b/2AA-1-big/train/QY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..19ac4d40c432d59b94464622cdb9c29eba8f53a9 --- /dev/null +++ b/2AA-1-big/train/QY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:43dfde893ee9a317f9f3d65869390f4e450d6f94442d3727d3d25340fd6f8c09 +size 14779896 diff --git a/2AA-1-big/train/QY-traj-state0.pdb b/2AA-1-big/train/QY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b1bb46f386b0ef113a18f451b9d19ca29a41a2b6 --- /dev/null +++ b/2AA-1-big/train/QY-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.490 1.304 0.832 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.648 1.443 -0.991 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 28 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 29 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 30 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 31 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 32 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 33 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 34 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 35 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 36 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 37 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 38 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 39 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT TYR A 2 9.437 5.335 0.065 1.00 0.00 O +TER 42 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/RG-traj-arrays.npz b/2AA-1-big/train/RG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3fc2f327863ed8f6b743d975bd98cb6e4672ba1d --- /dev/null +++ b/2AA-1-big/train/RG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:22dd46e1b0fa7d96610b4c0460fddd8abf94773021d2c4665d4ee80fc920376e +size 12310296 diff --git a/2AA-1-big/train/RG-traj-state0.pdb b/2AA-1-big/train/RG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ddaf1c36638842d918b2cdc68724c8275def2e33 --- /dev/null +++ b/2AA-1-big/train/RG-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.489 1.302 0.830 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.656 1.442 -0.997 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 32 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 33 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 34 OXT GLY A 2 9.425 5.311 -0.026 1.00 0.00 O +TER 35 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/train/RI-traj-arrays.npz b/2AA-1-big/train/RI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..02c246d6c2f00f916328b4f613de4adf742b282f --- /dev/null +++ b/2AA-1-big/train/RI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b882ea41494d458d6e81b6da88c79b05a881c38ac850d932c15306b5c2abad6e +size 16543896 diff --git a/2AA-1-big/train/RI-traj-state0.pdb b/2AA-1-big/train/RI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..91f7f52eef2d80feedb288e30ba452137810906d --- /dev/null +++ b/2AA-1-big/train/RI-traj-state0.pdb @@ -0,0 +1,50 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.494 1.302 0.835 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.641 1.439 -0.985 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 32 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 33 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 34 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 35 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 36 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 37 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 38 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 39 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 40 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 41 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 42 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 43 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 44 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 OXT ILE A 2 9.441 5.327 0.057 1.00 0.00 O +TER 47 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/RM-traj-arrays.npz b/2AA-1-big/train/RM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7aa4064979bc21b703bb706a4363e7d14bc3074e --- /dev/null +++ b/2AA-1-big/train/RM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0b30ad6d65b618bde08627d9dfd6f758ccd7d0f50f086095f4e7a1bc8077def1 +size 15838296 diff --git a/2AA-1-big/train/RM-traj-state0.pdb b/2AA-1-big/train/RM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..054c74e7bba75da7cfa6ad8d2b28a13ca2aeef09 --- /dev/null +++ b/2AA-1-big/train/RM-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.488 1.300 0.829 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.646 1.449 -0.990 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 38 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 39 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 40 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 41 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 42 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT MET A 2 9.441 5.323 0.045 1.00 0.00 O +TER 45 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/train/RN-traj-arrays.npz b/2AA-1-big/train/RN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..117f0019f569e68c73d45281061c6b6ed4a46d2c --- /dev/null +++ b/2AA-1-big/train/RN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d1896211da45adbe18350219f149fba09a98cc5a49a31590a0f2bc9960c643d3 +size 14779896 diff --git a/2AA-1-big/train/RN-traj-state0.pdb b/2AA-1-big/train/RN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a92c36d483efebcbf63050383f1bcdf2273c0115 --- /dev/null +++ b/2AA-1-big/train/RN-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.644 1.443 -0.988 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.493 1.303 0.835 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 35 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 36 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 37 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 38 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 39 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT ASN A 2 9.439 5.333 0.056 1.00 0.00 O +TER 42 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/RR-traj-arrays.npz b/2AA-1-big/train/RR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dad5af5cdbaa6e133a3f4a5bb4444c5b9c0435b9 --- /dev/null +++ b/2AA-1-big/train/RR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eb43841658c1b0a647ee3ec9e26b2d1f56c9b52ba176b38b5bb897e5d3be1758 +size 18307896 diff --git a/2AA-1-big/train/RR-traj-state0.pdb b/2AA-1-big/train/RR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f6933d3594cf4839dbeaa967b27809cbe3be4765 --- /dev/null +++ b/2AA-1-big/train/RR-traj-state0.pdb @@ -0,0 +1,55 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.645 1.443 -0.989 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.493 1.302 0.834 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 41 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 42 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 43 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 44 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 45 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 46 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 47 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 48 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 49 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 50 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 51 OXT ARG A 2 9.475 5.213 0.041 1.00 0.00 O +TER 52 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/train/RS-traj-arrays.npz b/2AA-1-big/train/RS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..463563919255769df0f63e24d29a6d4779e65236 --- /dev/null +++ b/2AA-1-big/train/RS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c3955b77fa5308c792a048a674c1dc61dfb3b4564e5f07e677a57ab24da8dbb9 +size 13721496 diff --git a/2AA-1-big/train/RS-traj-state0.pdb b/2AA-1-big/train/RS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9f0dad584d9d0bc63a375b400e83dc7c69d79f0b --- /dev/null +++ b/2AA-1-big/train/RS-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.649 1.444 -0.992 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.489 1.300 0.829 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 35 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 36 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT SER A 2 9.442 5.321 0.035 1.00 0.00 O +TER 39 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/train/RW-traj-arrays.npz b/2AA-1-big/train/RW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0f2dd398e735b091e96f2ad49cdfb4640ed79018 --- /dev/null +++ b/2AA-1-big/train/RW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5802637f83f5cdd76876b348f8c13c112dcc944696417c5a0d5f9152ed167d4d +size 18307896 diff --git a/2AA-1-big/train/RW-traj-state0.pdb b/2AA-1-big/train/RW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..621abe981af31ef02d5bc93e4e594441e2e86ade --- /dev/null +++ b/2AA-1-big/train/RW-traj-state0.pdb @@ -0,0 +1,55 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.492 1.302 0.833 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.650 1.447 -0.993 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 36 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 37 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 38 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 39 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 40 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 41 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 42 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 43 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 44 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 45 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 46 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 47 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 48 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 49 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 50 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 51 OXT TRP A 2 9.465 5.227 0.014 1.00 0.00 O +TER 52 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/train/SC-traj-arrays.npz b/2AA-1-big/train/SC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..57824aa90b31e498ebf2a29e5c96c264db4f142b --- /dev/null +++ b/2AA-1-big/train/SC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:512423f33e61128fa0c19905541046acd13aa791c0454fa82dcd91f6a4477030 +size 9135096 diff --git a/2AA-1-big/train/SC-traj-state0.pdb b/2AA-1-big/train/SC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3d5e80e4d4d2f989c85d3ae6b4e520f8e82c6784 --- /dev/null +++ b/2AA-1-big/train/SC-traj-state0.pdb @@ -0,0 +1,29 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.644 1.448 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.495 1.311 0.839 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 22 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 23 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 OXT CYS A 2 9.441 5.318 0.051 1.00 0.00 O +TER 26 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/SE-traj-arrays.npz b/2AA-1-big/train/SE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c86bca51027168708b7ef96b3c34d4c9777c7d5e --- /dev/null +++ b/2AA-1-big/train/SE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f78b5698c586242ddd8c1d9f660bca26b20669ce0ac50ca6edf4431d89a230ff +size 10546296 diff --git a/2AA-1-big/train/SE-traj-state0.pdb b/2AA-1-big/train/SE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..34030a5e520b49012de5deb0f8c72782c8fca514 --- /dev/null +++ b/2AA-1-big/train/SE-traj-state0.pdb @@ -0,0 +1,33 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.491 1.316 0.836 1.00 0.00 H +ATOM 3 H3 SER A 1 2.644 1.447 -0.989 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 25 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 26 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 27 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 OXT GLU A 2 9.440 5.326 0.073 1.00 0.00 O +TER 30 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/SF-traj-arrays.npz b/2AA-1-big/train/SF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..26de12a4b247d9ac6595ae5a9251904115c8ef45 --- /dev/null +++ b/2AA-1-big/train/SF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a22b4a28300ee7241ec51db708819dbcb3b1b553621f118acbd8d3fa48d251fd +size 12310296 diff --git a/2AA-1-big/train/SF-traj-state0.pdb b/2AA-1-big/train/SF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ed536b96412149e843725b907f84452deb3dfc62 --- /dev/null +++ b/2AA-1-big/train/SF-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.645 1.448 -0.989 1.00 0.00 H +ATOM 3 H3 SER A 1 2.497 1.311 0.841 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 23 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 24 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 25 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 26 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 27 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 28 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 29 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 30 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 31 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 32 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT PHE A 2 9.436 5.330 0.087 1.00 0.00 O +TER 35 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/SG-traj-arrays.npz b/2AA-1-big/train/SG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ea7f288419dce3eac047d7dfee6a1ca333bd7ceb --- /dev/null +++ b/2AA-1-big/train/SG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cedf7322b7e801c3585d848a530728530bbb3c333a11b194ef71899cebb2dcb1 +size 7723896 diff --git a/2AA-1-big/train/SG-traj-state0.pdb b/2AA-1-big/train/SG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..77e1123d7bf3bdf7b388850006d798a0e96acb40 --- /dev/null +++ b/2AA-1-big/train/SG-traj-state0.pdb @@ -0,0 +1,25 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.494 1.310 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.648 1.450 -0.992 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 OXT GLY A 2 9.425 5.311 -0.005 1.00 0.00 O +TER 22 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/train/SH-traj-arrays.npz b/2AA-1-big/train/SH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7a17e292dbd7cf2d27e226c305d67145c922d7e7 --- /dev/null +++ b/2AA-1-big/train/SH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b6e0803ca5e127e89a573a46e30ee7f9eff399d6a2ebc0c41c2422d33e03f6c4 +size 11251896 diff --git a/2AA-1-big/train/SH-traj-state0.pdb b/2AA-1-big/train/SH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..02cd35536252cebce9824c0398d99a35919d6860 --- /dev/null +++ b/2AA-1-big/train/SH-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.493 1.311 0.836 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 23 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 24 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 25 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 26 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 27 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 28 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 29 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT HIS A 2 9.436 5.328 0.093 1.00 0.00 O +TER 32 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/SL-traj-arrays.npz b/2AA-1-big/train/SL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..76ef14de0a082555b0a5b8b58a13cdf267e9f077 --- /dev/null +++ b/2AA-1-big/train/SL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1f6a7d6d8b44396f3050b16d580cd15dc41b37c910443d7d73242989b42bcacb +size 11957496 diff --git a/2AA-1-big/train/SL-traj-state0.pdb b/2AA-1-big/train/SL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0fdac7fb6df3cfc452c5cca69fef6d929acb9ba1 --- /dev/null +++ b/2AA-1-big/train/SL-traj-state0.pdb @@ -0,0 +1,37 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.495 1.310 0.838 1.00 0.00 H +ATOM 3 H3 SER A 1 2.642 1.448 -0.987 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 24 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 25 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 26 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 27 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 29 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 30 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 OXT LEU A 2 9.439 5.337 0.062 1.00 0.00 O +TER 34 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/SN-traj-arrays.npz b/2AA-1-big/train/SN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bbdd0c784cf2ffb812d218b429cacdf5adca3931 --- /dev/null +++ b/2AA-1-big/train/SN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0cdd20f79d6e4b3c03e3ba8e9bc15e06c5ad63b155beb9cedcd5f15c3a29449e +size 10193496 diff --git a/2AA-1-big/train/SN-traj-state0.pdb b/2AA-1-big/train/SN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cbe86e2b32a0b66dbf60885b0afa1fd9f1045c51 --- /dev/null +++ b/2AA-1-big/train/SN-traj-state0.pdb @@ -0,0 +1,32 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.493 1.313 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.646 1.441 -0.989 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 22 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 23 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 24 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 25 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 26 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 OXT ASN A 2 9.438 5.333 0.077 1.00 0.00 O +TER 29 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/SP-traj-arrays.npz b/2AA-1-big/train/SP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7a730c501809c80b377504eeda86a8f5b7c55d6b --- /dev/null +++ b/2AA-1-big/train/SP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5a65f42a7cc606bfa926cc77cc2ab82fb4755e15623fa0bb81a95349e7722b23 +size 10193496 diff --git a/2AA-1-big/train/SP-traj-state0.pdb b/2AA-1-big/train/SP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b172d6c914ccf9f4b4c02c8f1c2d4f8b540b2e0c --- /dev/null +++ b/2AA-1-big/train/SP-traj-state0.pdb @@ -0,0 +1,32 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.647 1.441 -0.990 1.00 0.00 H +ATOM 3 H3 SER A 1 2.491 1.307 0.834 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 16 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 17 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 18 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 19 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 20 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 21 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 22 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 23 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 24 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 25 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 26 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 27 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 28 OXT PRO A 2 9.443 3.186 1.322 1.00 0.00 O +TER 29 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/train/SR-traj-arrays.npz b/2AA-1-big/train/SR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8b62df99edb3eb25fc345514dba09eec4e7457f8 --- /dev/null +++ b/2AA-1-big/train/SR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba795bb06a559557ff43e9d6688f6a4d311d6f06bc902718660ff3e08eebe32c +size 13721496 diff --git a/2AA-1-big/train/SR-traj-state0.pdb b/2AA-1-big/train/SR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ea85afeeaedebe602bdf849100e4189a297a7962 --- /dev/null +++ b/2AA-1-big/train/SR-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.494 1.313 0.838 1.00 0.00 H +ATOM 3 H3 SER A 1 2.642 1.449 -0.987 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 28 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 29 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 30 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 31 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 32 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 33 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 34 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 35 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 36 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT ARG A 2 9.440 5.325 0.070 1.00 0.00 O +TER 39 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/train/SS-traj-arrays.npz b/2AA-1-big/train/SS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..92c5723c6718912a65513e20ee2d7cfa99a0b682 --- /dev/null +++ b/2AA-1-big/train/SS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:77f52854f5df1086488bf3172363ccfbb6d40b887b6c5d2d1aed0b576dd01b1a +size 9135096 diff --git a/2AA-1-big/train/SS-traj-state0.pdb b/2AA-1-big/train/SS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b5503c45a9fe8cb91924115b86d74fdf23f80f12 --- /dev/null +++ b/2AA-1-big/train/SS-traj-state0.pdb @@ -0,0 +1,29 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.645 1.450 -0.989 1.00 0.00 H +ATOM 3 H3 SER A 1 2.495 1.309 0.838 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 22 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 23 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 OXT SER A 2 9.441 5.322 0.055 1.00 0.00 O +TER 26 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/train/SV-traj-arrays.npz b/2AA-1-big/train/SV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e3e5362d57c0187bd99b0cbf8a67753d8f87cef5 --- /dev/null +++ b/2AA-1-big/train/SV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:35449c954157a6003d1f8c304de763212353bc5d2beed6143e86b8fc63e3af22 +size 10899096 diff --git a/2AA-1-big/train/SV-traj-state0.pdb b/2AA-1-big/train/SV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8fd4e2c1d021be5b4dc20210bf5d30c3f28308c2 --- /dev/null +++ b/2AA-1-big/train/SV-traj-state0.pdb @@ -0,0 +1,34 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.497 1.313 0.841 1.00 0.00 H +ATOM 3 H3 SER A 1 2.638 1.447 -0.984 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 OXT VAL A 2 9.441 5.325 0.069 1.00 0.00 O +TER 31 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/train/TC-traj-arrays.npz b/2AA-1-big/train/TC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5b04f58f77e9ca6fbeaf2819ea9be79b0cbbd721 --- /dev/null +++ b/2AA-1-big/train/TC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ff61c3784bf329a4a3901d8326f8e7a81c29a4739c6b08119d67a4f1fc467ae9 +size 10193496 diff --git a/2AA-1-big/train/TC-traj-state0.pdb b/2AA-1-big/train/TC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e2466972763a172267562829476960c273655f09 --- /dev/null +++ b/2AA-1-big/train/TC-traj-state0.pdb @@ -0,0 +1,32 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.532 1.111 0.796 1.00 0.00 H +ATOM 3 H3 THR A 1 2.685 1.453 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 25 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 26 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 OXT CYS A 2 9.441 5.317 0.055 1.00 0.00 O +TER 29 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/TL-traj-arrays.npz b/2AA-1-big/train/TL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5509963fda00f37cdd288499e835f62f38f9ef30 --- /dev/null +++ b/2AA-1-big/train/TL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:25c0f0617d3f2e13a7ea3ded7df6164d86420388fac3c4fcc8f609a6ee16ecfe +size 13015896 diff --git a/2AA-1-big/train/TL-traj-state0.pdb b/2AA-1-big/train/TL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..94052dac8b06d09233ae5e54376df92e4eeff3ff --- /dev/null +++ b/2AA-1-big/train/TL-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.681 1.454 -1.015 1.00 0.00 H +ATOM 3 H3 THR A 1 2.533 1.114 0.798 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 27 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 28 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 29 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 30 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 33 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT LEU A 2 9.439 5.336 0.066 1.00 0.00 O +TER 37 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/TN-traj-arrays.npz b/2AA-1-big/train/TN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ae953c06549317146e72a6010b1cda99f1a870a6 --- /dev/null +++ b/2AA-1-big/train/TN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:99bf66a77ced3915c6fca807279961a3a223b8cad675e365660d6b45ee99635d +size 11251896 diff --git a/2AA-1-big/train/TN-traj-state0.pdb b/2AA-1-big/train/TN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..263cb46c88a038f6f68c738a471d0de257e2d9ff --- /dev/null +++ b/2AA-1-big/train/TN-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.531 1.111 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.685 1.454 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 25 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 26 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 27 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 28 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 29 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT ASN A 2 9.437 5.332 0.080 1.00 0.00 O +TER 32 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/TQ-traj-arrays.npz b/2AA-1-big/train/TQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5f688045faa41bde95752f3e02bdb9e8da722205 --- /dev/null +++ b/2AA-1-big/train/TQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b599ff7986814cc3fec2a9f7fbf001bd6b463c7524ac4c4561842b54258a4900 +size 12310296 diff --git a/2AA-1-big/train/TQ-traj-state0.pdb b/2AA-1-big/train/TQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8bedb781b768f01972b7888a675d09e11fd47893 --- /dev/null +++ b/2AA-1-big/train/TQ-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.683 1.456 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.530 1.114 0.796 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 28 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 29 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 30 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 31 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 32 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT GLN A 2 9.439 5.325 0.076 1.00 0.00 O +TER 35 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/TV-traj-arrays.npz b/2AA-1-big/train/TV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4c66828719b424356db6b7a8145ac9c801245992 --- /dev/null +++ b/2AA-1-big/train/TV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b654f1774e2244893ac03effc1521cc4093ffa3eafbc32526dffccebf70a87ed +size 11957496 diff --git a/2AA-1-big/train/TV-traj-state0.pdb b/2AA-1-big/train/TV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ed547a54d12fdfa9607b17a2dfd829a3ed62ed4 --- /dev/null +++ b/2AA-1-big/train/TV-traj-state0.pdb @@ -0,0 +1,37 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.534 1.113 0.799 1.00 0.00 H +ATOM 3 H3 THR A 1 2.672 1.454 -1.009 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 OXT VAL A 2 9.440 5.325 0.073 1.00 0.00 O +TER 34 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/train/VA-traj-arrays.npz b/2AA-1-big/train/VA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..affad4942173b6c36f4540d9252672a1a7bb7f27 --- /dev/null +++ b/2AA-1-big/train/VA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3b1cd52cb08af1b6baf0004939784692f37f34ab753d276d3aa7074e762a1e72 +size 10546296 diff --git a/2AA-1-big/train/VA-traj-state0.pdb b/2AA-1-big/train/VA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f31e21099123e0117cdfd25c4695a181c5c98e83 --- /dev/null +++ b/2AA-1-big/train/VA-traj-state0.pdb @@ -0,0 +1,33 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.336 1.281 0.632 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.785 1.461 -1.077 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 26 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 27 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 OXT ALA A 2 9.443 5.309 0.019 1.00 0.00 O +TER 30 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/train/VC-traj-arrays.npz b/2AA-1-big/train/VC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..59b1bc89ec0b1f5cc756ec300b4bef9e26683450 --- /dev/null +++ b/2AA-1-big/train/VC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5126670f7007215f6eb8bf3eba2b00f0c61f098bf4126ca7631abeba744c9f29 +size 10899096 diff --git a/2AA-1-big/train/VC-traj-state0.pdb b/2AA-1-big/train/VC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..65240b9c68065eb607e40c270c590cccaa0876ae --- /dev/null +++ b/2AA-1-big/train/VC-traj-state0.pdb @@ -0,0 +1,34 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.336 1.274 0.629 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.785 1.464 -1.077 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 27 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 28 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 OXT CYS A 2 9.441 5.318 0.050 1.00 0.00 O +TER 31 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/VD-traj-arrays.npz b/2AA-1-big/train/VD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3b7b1f85b7e169c9200234c467f675a30213255b --- /dev/null +++ b/2AA-1-big/train/VD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3b1da6dfebe4be0da30389e3154509ec4d7b6b95934fc0f7b9ab7cfbc4fa5875 +size 11251896 diff --git a/2AA-1-big/train/VD-traj-state0.pdb b/2AA-1-big/train/VD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fda51e4bf162bfcadf743b6f71d3879328ec7d27 --- /dev/null +++ b/2AA-1-big/train/VD-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.338 1.276 0.633 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.782 1.462 -1.076 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 27 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 28 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 29 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT ASP A 2 9.436 5.331 0.109 1.00 0.00 O +TER 32 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/train/VE-traj-arrays.npz b/2AA-1-big/train/VE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..beb90fecb385ee8ae7cc2a77cdbad69c30be1b65 --- /dev/null +++ b/2AA-1-big/train/VE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:34043fd3ead082bf820fc478e16d126077cb1bcbf1d06d695d1f18164f3b344f +size 12310296 diff --git a/2AA-1-big/train/VE-traj-state0.pdb b/2AA-1-big/train/VE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..82bc26d94ee2b9e663c82b450e91938e6a02ccf1 --- /dev/null +++ b/2AA-1-big/train/VE-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.785 1.461 -1.078 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 1.274 0.629 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 30 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 31 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 32 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT GLU A 2 9.440 5.327 0.072 1.00 0.00 O +TER 35 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/VH-traj-arrays.npz b/2AA-1-big/train/VH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e899fce6e8954da7e0719d3852acff1fa09f02f0 --- /dev/null +++ b/2AA-1-big/train/VH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4625562f7ae149fa49471d3b055c383f3e2e69c3deafa3b32c27912801701683 +size 13015896 diff --git a/2AA-1-big/train/VH-traj-state0.pdb b/2AA-1-big/train/VH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..586b2dfe688e47c5533edffc36b92334d29c1e18 --- /dev/null +++ b/2AA-1-big/train/VH-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.785 1.461 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 1.275 0.630 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 27 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 28 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 29 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 30 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 31 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 32 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 33 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 34 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT HIS A 2 9.436 5.328 0.091 1.00 0.00 O +TER 37 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/VK-traj-arrays.npz b/2AA-1-big/train/VK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0024036906c07140f2e52bb43f305aa3d581c512 --- /dev/null +++ b/2AA-1-big/train/VK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b8a391ad699775d86382b22e0e959277e791f8390a2e97032ae7a8b0c5efcf81 +size 14779896 diff --git a/2AA-1-big/train/VK-traj-state0.pdb b/2AA-1-big/train/VK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b31b3482caec54d924749a06ee0456412a8513fc --- /dev/null +++ b/2AA-1-big/train/VK-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.784 1.463 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.272 0.629 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 33 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 34 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 35 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 36 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 37 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 38 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 39 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT LYS A 2 9.440 5.325 0.068 1.00 0.00 O +TER 42 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/VM-traj-arrays.npz b/2AA-1-big/train/VM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b1b6aec91bb84eae79e725c4b7c52e53c9b0d7c6 --- /dev/null +++ b/2AA-1-big/train/VM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a387f2bd06108aeff97523724ab2a3464ce4348880fe169ebd8f9df064c44fe9 +size 13015896 diff --git a/2AA-1-big/train/VM-traj-state0.pdb b/2AA-1-big/train/VM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ada21ef71c00bcabe03c42219ab8c7d62765303d --- /dev/null +++ b/2AA-1-big/train/VM-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.336 1.275 0.629 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.785 1.460 -1.077 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 30 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 31 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 32 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 33 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 34 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT MET A 2 9.440 5.324 0.063 1.00 0.00 O +TER 37 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/train/VN-traj-arrays.npz b/2AA-1-big/train/VN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8c51b7203d8da1347750b34d73106b26225dce56 --- /dev/null +++ b/2AA-1-big/train/VN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bf00cd689a5b0b1d3250e31a3b3f65b2dfe5a3f8f015104e8fc620229a887b22 +size 11957496 diff --git a/2AA-1-big/train/VN-traj-state0.pdb b/2AA-1-big/train/VN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..995e569bf4be5f14b999d1cdeaaa5efeec97a184 --- /dev/null +++ b/2AA-1-big/train/VN-traj-state0.pdb @@ -0,0 +1,37 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.790 1.459 -1.080 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.275 0.627 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 27 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 28 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 29 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 30 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 31 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 OXT ASN A 2 9.438 5.334 0.075 1.00 0.00 O +TER 34 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/VR-traj-arrays.npz b/2AA-1-big/train/VR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5fb6c095fb545315997ba349db66b086d0ee1b9e --- /dev/null +++ b/2AA-1-big/train/VR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:690f7f35f76cc9869dddd0e0195a64ea931bbfdeddca9a4bc014a5270783410f +size 15485496 diff --git a/2AA-1-big/train/VR-traj-state0.pdb b/2AA-1-big/train/VR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..403d3c8e70cfcd938dbf2c0fb6353df635b681d1 --- /dev/null +++ b/2AA-1-big/train/VR-traj-state0.pdb @@ -0,0 +1,47 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.276 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.783 1.462 -1.076 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 30 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 31 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 32 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 33 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 34 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 35 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 36 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 37 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 38 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 39 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 40 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 41 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 OXT ARG A 2 9.440 5.325 0.069 1.00 0.00 O +TER 44 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/train/VS-traj-arrays.npz b/2AA-1-big/train/VS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f98f2d073e8063b46dd5994704820785e35de0e8 --- /dev/null +++ b/2AA-1-big/train/VS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:523903f938a34464081b8f796faf617fa68c36c9da2776a7ea6fd40b6821417e +size 10899096 diff --git a/2AA-1-big/train/VS-traj-state0.pdb b/2AA-1-big/train/VS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ddb01d60e3fab1fc964396728da4f0dd65d6388c --- /dev/null +++ b/2AA-1-big/train/VS-traj-state0.pdb @@ -0,0 +1,34 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.338 1.272 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.785 1.461 -1.077 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 27 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 28 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 OXT SER A 2 9.441 5.322 0.053 1.00 0.00 O +TER 31 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/train/VT-traj-arrays.npz b/2AA-1-big/train/VT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b15484198aa38a289cdd480d062e058ed9475a4f --- /dev/null +++ b/2AA-1-big/train/VT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8719b4dbd4ff50830ebea22a4b8511cf7195e6e22e2aa9fad3e8feab6bded25c +size 11957496 diff --git a/2AA-1-big/train/VT-traj-state0.pdb b/2AA-1-big/train/VT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..007980cb199bb60b46302c74c3bb8f074caedbeb --- /dev/null +++ b/2AA-1-big/train/VT-traj-state0.pdb @@ -0,0 +1,37 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.341 1.272 0.636 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.772 1.466 -1.072 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 25 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 26 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 27 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 28 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 29 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 30 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 31 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 OXT THR A 2 9.443 5.319 0.038 1.00 0.00 O +TER 34 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/VW-traj-arrays.npz b/2AA-1-big/train/VW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a4545bd3927f9139eeb3db19485a64c020343459 --- /dev/null +++ b/2AA-1-big/train/VW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b0b222a10f0af376022d5dfd57e8a099cc227fe50a22d2db85d775292c2a7bc3 +size 15485496 diff --git a/2AA-1-big/train/VW-traj-state0.pdb b/2AA-1-big/train/VW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ce9f67584219bff6ca7114066e4117c5de4c6f33 --- /dev/null +++ b/2AA-1-big/train/VW-traj-state0.pdb @@ -0,0 +1,47 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.272 0.629 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.785 1.462 -1.078 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 27 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 28 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 29 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 30 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 31 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 32 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 33 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 34 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 35 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 36 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 37 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 38 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 39 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 40 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 41 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 OXT TRP A 2 9.435 5.329 0.037 1.00 0.00 O +TER 44 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/train/VY-traj-arrays.npz b/2AA-1-big/train/VY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8cc3daa6d3ca45631b0344f287e868692f842ce4 --- /dev/null +++ b/2AA-1-big/train/VY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7b4d7d07273b82cfe520c842356ae4bc33071fc215358f7fb1af148a517c9b69 +size 14427096 diff --git a/2AA-1-big/train/VY-traj-state0.pdb b/2AA-1-big/train/VY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..24d12e0a351e71e061cf186c0c8ca6afef43074b --- /dev/null +++ b/2AA-1-big/train/VY-traj-state0.pdb @@ -0,0 +1,44 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.335 1.279 0.630 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.786 1.458 -1.078 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 27 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 28 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 29 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 30 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 31 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 32 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 33 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 34 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 35 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 36 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 37 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 38 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 OXT TYR A 2 9.436 5.334 0.080 1.00 0.00 O +TER 41 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/WA-traj-arrays.npz b/2AA-1-big/train/WA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eda60494d70609bc7ec5a366f4ed9e9cff5dc469 --- /dev/null +++ b/2AA-1-big/train/WA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3f699785e66218d0fecadb6372b960ad8ed08d10f565045bdb3b62594201360e +size 13368696 diff --git a/2AA-1-big/train/WA-traj-state0.pdb b/2AA-1-big/train/WA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d7ea96ae0f43a6472afc287f90fe200be6779464 --- /dev/null +++ b/2AA-1-big/train/WA-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.633 1.435 -0.980 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.499 1.307 0.842 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 33 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 34 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 35 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT ALA A 2 9.446 5.301 0.025 1.00 0.00 O +TER 38 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/train/WD-traj-arrays.npz b/2AA-1-big/train/WD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..647b145c2e4b02c7c51f19d607d327b8d3171bf1 --- /dev/null +++ b/2AA-1-big/train/WD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:51f63b9732fad5018213c1f0c5627e5b7a788374e542c0a6c08745e8dc7e57fe +size 14074296 diff --git a/2AA-1-big/train/WD-traj-state0.pdb b/2AA-1-big/train/WD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4cdb6f61e71e36860b33dc482dbb35b4a41d8d64 --- /dev/null +++ b/2AA-1-big/train/WD-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.639 1.438 -0.985 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.499 1.302 0.840 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 35 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 36 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 37 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT ASP A 2 9.439 5.325 0.114 1.00 0.00 O +TER 40 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/train/WE-traj-arrays.npz b/2AA-1-big/train/WE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cf4671c60834cfcb3dc20578f88e16796f1a3fc0 --- /dev/null +++ b/2AA-1-big/train/WE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:155c4f5c6eac229d6ff6cce1ae855baa0ad0250290e80e2b48d8ff1dd9cedd3f +size 15132696 diff --git a/2AA-1-big/train/WE-traj-state0.pdb b/2AA-1-big/train/WE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..47e3746336ebea23d8abbf02abf9a6ec282bdb62 --- /dev/null +++ b/2AA-1-big/train/WE-traj-state0.pdb @@ -0,0 +1,46 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.501 1.299 0.841 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.632 1.442 -0.980 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 37 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 38 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 39 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 40 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 OXT GLU A 2 9.476 5.211 0.065 1.00 0.00 O +TER 43 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/WG-traj-arrays.npz b/2AA-1-big/train/WG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6ca45e1906702b765e617b9569cb80c3356cddf6 --- /dev/null +++ b/2AA-1-big/train/WG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ebc44856cc821316021e57aa5ac0dfeb3842ca8e8818c2b3421680818bf1c223 +size 12310296 diff --git a/2AA-1-big/train/WG-traj-state0.pdb b/2AA-1-big/train/WG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b8d367f7e02df7856457460dfa9179fdc6dc1f12 --- /dev/null +++ b/2AA-1-big/train/WG-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.637 1.434 -0.982 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.500 1.309 0.843 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 32 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 33 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 34 OXT GLY A 2 9.428 5.304 0.000 1.00 0.00 O +TER 35 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/train/WK-traj-arrays.npz b/2AA-1-big/train/WK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..913d060fe3ccb25b6dbad35745903918f8c29c51 --- /dev/null +++ b/2AA-1-big/train/WK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2d736da62e317a40dfa337262bab655f3736abed8e4b6c60c8b95c56924fb5f1 +size 17602296 diff --git a/2AA-1-big/train/WK-traj-state0.pdb b/2AA-1-big/train/WK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e4b7624dd97566c4fe2aecbcc2b66d443ae227ac --- /dev/null +++ b/2AA-1-big/train/WK-traj-state0.pdb @@ -0,0 +1,53 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.629 1.429 -0.977 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.501 1.306 0.843 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 43 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 47 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 OXT LYS A 2 9.476 5.210 0.062 1.00 0.00 O +TER 50 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/WL-traj-arrays.npz b/2AA-1-big/train/WL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..80dd69ac46b64090ab96645982905671ae3ffc90 --- /dev/null +++ b/2AA-1-big/train/WL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:551081761934c1451034a4bac84ccac170b0f26d8f6136c4a9f689e8d9b89487 +size 16543896 diff --git a/2AA-1-big/train/WL-traj-state0.pdb b/2AA-1-big/train/WL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3a9681c2d4f557216e2a85f3d1ce6c2f7f74e729 --- /dev/null +++ b/2AA-1-big/train/WL-traj-state0.pdb @@ -0,0 +1,50 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.630 1.434 -0.978 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.502 1.311 0.847 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 37 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 38 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 39 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 40 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 41 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 42 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 43 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 44 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 OXT LEU A 2 9.443 5.330 0.067 1.00 0.00 O +TER 47 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/WM-traj-arrays.npz b/2AA-1-big/train/WM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..452fa123e52f34498624306b456685ec36090ff9 --- /dev/null +++ b/2AA-1-big/train/WM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ec63e2b73a8b99d461ef3dc2e5eb2b9f2cc35e315e4a5f07227ed4adc7336e3a +size 15838296 diff --git a/2AA-1-big/train/WM-traj-state0.pdb b/2AA-1-big/train/WM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c48a6e4ccebc966fdc3d4a2a92487be5eb01a741 --- /dev/null +++ b/2AA-1-big/train/WM-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.630 1.439 -0.978 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.502 1.303 0.844 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 38 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 39 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 40 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 41 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 42 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT MET A 2 9.444 5.317 0.069 1.00 0.00 O +TER 45 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/train/WN-traj-arrays.npz b/2AA-1-big/train/WN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d451a21712834a8402e4fc3625dfa1e50101319a --- /dev/null +++ b/2AA-1-big/train/WN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4db9b94b266b32e8312215a5540021189e9aa488b6ef14f4a129689c2b4dd495 +size 14779896 diff --git a/2AA-1-big/train/WN-traj-state0.pdb b/2AA-1-big/train/WN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..77f9a19bff8fb364a0f28a877fc6c8d6ec2dc311 --- /dev/null +++ b/2AA-1-big/train/WN-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.501 1.303 0.843 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.632 1.440 -0.980 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 35 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 36 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 37 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 38 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 39 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT ASN A 2 9.441 5.327 0.081 1.00 0.00 O +TER 42 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/WP-traj-arrays.npz b/2AA-1-big/train/WP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..506fe80ca451d40221cf78d28cec82946478300e --- /dev/null +++ b/2AA-1-big/train/WP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d96ddcc047547d4d5679837f9eb1264ee79bacc3b68371362d8867b277feac7a +size 14779896 diff --git a/2AA-1-big/train/WP-traj-state0.pdb b/2AA-1-big/train/WP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a166cdc5b736709009d0e287cd8f003a8fae8f7a --- /dev/null +++ b/2AA-1-big/train/WP-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.499 1.298 0.840 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.635 1.429 -0.982 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 29 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 30 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 31 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 32 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 33 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 34 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 35 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 36 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 37 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 38 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 39 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 40 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 41 OXT PRO A 2 9.444 3.172 1.323 1.00 0.00 O +TER 42 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/train/WQ-traj-arrays.npz b/2AA-1-big/train/WQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f47a3c061cc145d734cd2552adf6aa35750a322e --- /dev/null +++ b/2AA-1-big/train/WQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:94a07055e71e27257c8896fd8f04f35f9138918ce88477b787ba24fd331b73e3 +size 15838296 diff --git a/2AA-1-big/train/WQ-traj-state0.pdb b/2AA-1-big/train/WQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a393bdd28c5b1f1dfb879c95921c955198d2116b --- /dev/null +++ b/2AA-1-big/train/WQ-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.499 1.301 0.841 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.630 1.434 -0.977 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 38 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 39 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 40 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 41 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 42 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT GLN A 2 9.476 5.211 0.065 1.00 0.00 O +TER 45 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/WR-traj-arrays.npz b/2AA-1-big/train/WR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b7eb1d8d7865efe0ef396055afc8b06b05d7bc7f --- /dev/null +++ b/2AA-1-big/train/WR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:72a34f29b5e41de447d032fde3d402b91633ec4d5e86aa76f1c6a8077ce6e00e +size 18307896 diff --git a/2AA-1-big/train/WR-traj-state0.pdb b/2AA-1-big/train/WR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7f3ad3adc3c1e1c740216f367f1778296340d96d --- /dev/null +++ b/2AA-1-big/train/WR-traj-state0.pdb @@ -0,0 +1,55 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.500 1.309 0.843 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.628 1.437 -0.977 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 41 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 42 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 43 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 44 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 45 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 46 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 47 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 48 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 49 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 50 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 51 OXT ARG A 2 9.476 5.211 0.063 1.00 0.00 O +TER 52 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/train/WS-traj-arrays.npz b/2AA-1-big/train/WS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6e87d6010158f17521e697226ad33c5acce59d40 --- /dev/null +++ b/2AA-1-big/train/WS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:044fec22998809ff8d38f9abde8355626ebf4f792eb7fcb93668b39faf0ce5a5 +size 13721496 diff --git a/2AA-1-big/train/WS-traj-state0.pdb b/2AA-1-big/train/WS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c82ed45524a032ef937e8604355b938c94dadc40 --- /dev/null +++ b/2AA-1-big/train/WS-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.498 1.304 0.840 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.634 1.435 -0.980 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 35 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 36 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT SER A 2 9.444 5.315 0.059 1.00 0.00 O +TER 39 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/train/WV-traj-arrays.npz b/2AA-1-big/train/WV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3dfa61c9c507adad6673c6de956a0a55c170b30e --- /dev/null +++ b/2AA-1-big/train/WV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2be209f36171623abcea2d1074d094c399cfd00db28ffb3ca6bd73be3877240d +size 15485496 diff --git a/2AA-1-big/train/WV-traj-state0.pdb b/2AA-1-big/train/WV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..14298d61f46cb30019d671c00971902a76438a9f --- /dev/null +++ b/2AA-1-big/train/WV-traj-state0.pdb @@ -0,0 +1,47 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.502 1.305 0.844 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.627 1.435 -0.975 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 34 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 35 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 36 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 37 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 38 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 39 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 40 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 41 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 OXT VAL A 2 9.444 5.318 0.074 1.00 0.00 O +TER 44 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/train/WW-traj-arrays.npz b/2AA-1-big/train/WW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e5c36d7068ffbec49c268e70d13496672a1361a9 --- /dev/null +++ b/2AA-1-big/train/WW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a8e597747a2ad02f5b6d95b68b9f3cc706c481f25bcc8feedfddd1fe3ed99815 +size 18307896 diff --git a/2AA-1-big/train/WW-traj-state0.pdb b/2AA-1-big/train/WW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..60bd084ba62ea6a81b2ebdac2d74db58ce2b356d --- /dev/null +++ b/2AA-1-big/train/WW-traj-state0.pdb @@ -0,0 +1,55 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.633 1.446 -0.981 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.496 1.301 0.837 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 36 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 37 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 38 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 39 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 40 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 41 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 42 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 43 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 44 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 45 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 46 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 47 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 48 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 49 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 50 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 51 OXT TRP A 2 9.467 5.225 0.039 1.00 0.00 O +TER 52 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/train/YC-traj-arrays.npz b/2AA-1-big/train/YC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..12c5c94e2908e33d7ed30fbec01df06ffce26505 --- /dev/null +++ b/2AA-1-big/train/YC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0c62800e0814750e05464f110e954c338715cc201ea48cea72d710629e55d0bf +size 12663096 diff --git a/2AA-1-big/train/YC-traj-state0.pdb b/2AA-1-big/train/YC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..10fa64602321046642543cf300922f6ae6e62970 --- /dev/null +++ b/2AA-1-big/train/YC-traj-state0.pdb @@ -0,0 +1,39 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.497 1.302 0.838 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.636 1.440 -0.983 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 32 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 33 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 OXT CYS A 2 9.443 5.315 0.011 1.00 0.00 O +TER 36 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/YE-traj-arrays.npz b/2AA-1-big/train/YE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c927c0f6e4aa9c17a99cc34c29f8ed6b3dab7b6c --- /dev/null +++ b/2AA-1-big/train/YE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c79da0d542e16c7018f7d6abe9769b4b7467526d45e7c788670da58116c0fe18 +size 14074296 diff --git a/2AA-1-big/train/YE-traj-state0.pdb b/2AA-1-big/train/YE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1369d7b8d8d0ef763fcad332e750cd47e75fe94b --- /dev/null +++ b/2AA-1-big/train/YE-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.496 1.304 0.838 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.639 1.440 -0.985 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 34 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 35 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 36 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 37 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT GLU A 2 9.443 5.323 0.033 1.00 0.00 O +TER 40 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/train/YF-traj-arrays.npz b/2AA-1-big/train/YF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5ab00592b3acc53db10dcb681d8b9cb2051750a4 --- /dev/null +++ b/2AA-1-big/train/YF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:896936fa6fe00b8f3d85dd6d95d9abe4d8a2fd57461134a0954473ea6a549853 +size 15838296 diff --git a/2AA-1-big/train/YF-traj-state0.pdb b/2AA-1-big/train/YF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8658900587e3057425a586c87c0437109e9a050a --- /dev/null +++ b/2AA-1-big/train/YF-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.620 1.458 -0.972 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.500 1.288 0.839 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 32 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 33 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 34 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 35 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 36 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 37 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 38 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 39 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 40 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 41 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 42 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT PHE A 2 9.440 5.327 0.043 1.00 0.00 O +TER 45 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/train/YG-traj-arrays.npz b/2AA-1-big/train/YG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b04d617c438c2b8a4f34bcbd8da1e3c6df5ed182 --- /dev/null +++ b/2AA-1-big/train/YG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9b2e25b9b41d672cd1a38c30fe2a55fbdfc0b7c8097611ad0ae091e6c58eb708 +size 11251896 diff --git a/2AA-1-big/train/YG-traj-state0.pdb b/2AA-1-big/train/YG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..83663553a1e6b8cc35a354f6c876ad71b6ced6f4 --- /dev/null +++ b/2AA-1-big/train/YG-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.645 1.441 -0.989 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.494 1.306 0.836 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 29 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 30 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 31 OXT GLY A 2 9.425 5.308 -0.046 1.00 0.00 O +TER 32 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/train/YH-traj-arrays.npz b/2AA-1-big/train/YH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..843e586bceb8c56dfd3eb3ae963aabe404d5ee26 --- /dev/null +++ b/2AA-1-big/train/YH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:237786b1b286c52e54889be0e70842148d648b700e0ba5997a0d808ea33fb03e +size 14779896 diff --git a/2AA-1-big/train/YH-traj-state0.pdb b/2AA-1-big/train/YH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f8bbad9ccaab96e044b47b4edc0f7a1a142764a6 --- /dev/null +++ b/2AA-1-big/train/YH-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.495 1.307 0.838 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.640 1.444 -0.986 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 32 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 33 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 34 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 35 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 36 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 37 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 38 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 39 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT HIS A 2 9.440 5.325 0.050 1.00 0.00 O +TER 42 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/YK-traj-arrays.npz b/2AA-1-big/train/YK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..71b1100b44d228f3875216a33c05229a81e05610 --- /dev/null +++ b/2AA-1-big/train/YK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:786182938ee3d56616ee6d51210292c18351baca35f83b167282a60d452789c2 +size 16543896 diff --git a/2AA-1-big/train/YK-traj-state0.pdb b/2AA-1-big/train/YK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b9be161c4125103aad74429e795844762f714672 --- /dev/null +++ b/2AA-1-big/train/YK-traj-state0.pdb @@ -0,0 +1,50 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.640 1.436 -0.985 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.498 1.310 0.842 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 35 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 38 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 39 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 40 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 41 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 42 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 43 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 44 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 OXT LYS A 2 9.443 5.321 0.029 1.00 0.00 O +TER 47 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/train/YM-traj-arrays.npz b/2AA-1-big/train/YM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..090ac6ea3616d4754de6994524e83a2ddc735d5c --- /dev/null +++ b/2AA-1-big/train/YM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0ea092bdff06942885818b711d526a437f2f224719184b264ffc0fa19a8bec5a +size 14779896 diff --git a/2AA-1-big/train/YM-traj-state0.pdb b/2AA-1-big/train/YM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a87ad0275c22002b8297c760480080c82d3d7d1f --- /dev/null +++ b/2AA-1-big/train/YM-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.641 1.439 -0.986 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.496 1.305 0.838 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 35 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 36 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 37 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 38 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 39 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT MET A 2 9.443 5.320 0.024 1.00 0.00 O +TER 42 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/train/YN-traj-arrays.npz b/2AA-1-big/train/YN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..013e5d5b305d5ed973111ae446213f32b2f83ab1 --- /dev/null +++ b/2AA-1-big/train/YN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3b4f255e3ca3cc8b130a8942fe265ffd468b16e90f649b90fce62c55d4e21d31 +size 13721496 diff --git a/2AA-1-big/train/YN-traj-state0.pdb b/2AA-1-big/train/YN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1744f7c84b6a8ba49941b265e4ba8c2fc36094b2 --- /dev/null +++ b/2AA-1-big/train/YN-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.639 1.439 -0.985 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.496 1.304 0.838 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 32 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 33 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 34 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 35 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 36 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT ASN A 2 9.441 5.330 0.035 1.00 0.00 O +TER 39 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/YP-traj-arrays.npz b/2AA-1-big/train/YP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9e6de136c915a94519f3e3fb020886b014cf284a --- /dev/null +++ b/2AA-1-big/train/YP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dd73537f3f3a8d54a4ccc5825373ebcacf6bb6d02f039d0c93f0b7a738289441 +size 13721496 diff --git a/2AA-1-big/train/YP-traj-state0.pdb b/2AA-1-big/train/YP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5bd8fd58f45bb8e419105bbb3621bb4945a4c828 --- /dev/null +++ b/2AA-1-big/train/YP-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.642 1.433 -0.985 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.496 1.298 0.836 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 26 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 27 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 28 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 29 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 30 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 31 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 32 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 33 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 34 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 35 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 36 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 37 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 38 OXT PRO A 2 9.444 3.177 1.321 1.00 0.00 O +TER 39 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/train/YQ-traj-arrays.npz b/2AA-1-big/train/YQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5eecce0db493b90ac13bef62ac43b21bcb2a1228 --- /dev/null +++ b/2AA-1-big/train/YQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bbaddf99eddb7f392c8af1e102e40ab660e2c30f494d9d136c34f77401b76e4c +size 14779896 diff --git a/2AA-1-big/train/YQ-traj-state0.pdb b/2AA-1-big/train/YQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fa95e9363a1547c234d45ba6c08cfcc3755a20fa --- /dev/null +++ b/2AA-1-big/train/YQ-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.639 1.440 -0.985 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.496 1.307 0.839 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 35 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 36 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 37 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 38 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 39 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT GLN A 2 9.443 5.322 0.032 1.00 0.00 O +TER 42 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/train/YR-traj-arrays.npz b/2AA-1-big/train/YR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7a360eba90f3fe8c85ff39c01348736c472b701a --- /dev/null +++ b/2AA-1-big/train/YR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:04383f57d0648c0825b9aa039ee2666ee6d6d00f2dd3fdfa409ee4d94b297beb +size 17249496 diff --git a/2AA-1-big/train/YR-traj-state0.pdb b/2AA-1-big/train/YR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ec65c6c8ba4f91a23f487771fea269676a578ec4 --- /dev/null +++ b/2AA-1-big/train/YR-traj-state0.pdb @@ -0,0 +1,52 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.494 1.303 0.836 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.636 1.446 -0.983 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 32 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 33 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 35 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 38 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 39 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 40 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 41 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 42 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 43 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 44 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 45 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 46 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 47 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 48 OXT ARG A 2 9.476 5.212 0.021 1.00 0.00 O +TER 49 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/train/YT-traj-arrays.npz b/2AA-1-big/train/YT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e711209d6d381cfe4317bf3339d428c2b00e6424 --- /dev/null +++ b/2AA-1-big/train/YT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b14f3ca2c8fdfb626ccc36476f0df316f6b3dc09d29c683330da9528ac931ac0 +size 13721496 diff --git a/2AA-1-big/train/YT-traj-state0.pdb b/2AA-1-big/train/YT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b4961e8438d2cdc04f6e8daf3f1d675a581ecf10 --- /dev/null +++ b/2AA-1-big/train/YT-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.500 1.308 0.843 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.626 1.440 -0.976 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 30 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 31 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 32 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 33 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 34 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 35 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 36 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT THR A 2 9.445 5.315 0.001 1.00 0.00 O +TER 39 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/train/YV-traj-arrays.npz b/2AA-1-big/train/YV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2dda1afe75ef65f740293cebb1a955cbbb1e5765 --- /dev/null +++ b/2AA-1-big/train/YV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a2c239b9a9746f1689c7fc66d0e5159c5d598cdf4918bb6a260a84d64a4f41d7 +size 14427096 diff --git a/2AA-1-big/train/YV-traj-state0.pdb b/2AA-1-big/train/YV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f7f270fe17d267ce2388c8a223457db0513abd20 --- /dev/null +++ b/2AA-1-big/train/YV-traj-state0.pdb @@ -0,0 +1,44 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.637 1.437 -0.982 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.497 1.306 0.840 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 31 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 32 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 33 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 34 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 36 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 37 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 38 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 OXT VAL A 2 9.444 5.322 0.029 1.00 0.00 O +TER 41 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/train/YY-traj-arrays.npz b/2AA-1-big/train/YY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a2f21b043336738384c9b1d46453b800a024ab07 --- /dev/null +++ b/2AA-1-big/train/YY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:26c633e9dc149b5157bcf92ff672f8c803e95249b98280f630db98f1954eb120 +size 16191096 diff --git a/2AA-1-big/train/YY-traj-state0.pdb b/2AA-1-big/train/YY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e15049396154dd8cc2b87238f3e8c0fce1be9c73 --- /dev/null +++ b/2AA-1-big/train/YY-traj-state0.pdb @@ -0,0 +1,49 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.642 1.440 -0.987 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.491 1.305 0.833 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 32 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 33 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 34 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 35 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 36 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 37 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 38 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 39 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 40 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 41 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 42 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 43 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 44 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 45 OXT TYR A 2 9.472 5.226 0.027 1.00 0.00 O +TER 46 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/val/AV-traj-arrays.npz b/2AA-1-big/val/AV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fdace3956cc3777aa9e19284b2501b33a45cef9f --- /dev/null +++ b/2AA-1-big/val/AV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3d4c2054e12103fed16741dd1a24f343185ab6a479da2767c0a0b51643a742d3 +size 10546296 diff --git a/2AA-1-big/val/AV-traj-state0.pdb b/2AA-1-big/val/AV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..528eb9967952d845a23cad046e1071aa52b10a81 --- /dev/null +++ b/2AA-1-big/val/AV-traj-state0.pdb @@ -0,0 +1,33 @@ +MODEL 0 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.637 1.446 -0.984 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.496 1.310 0.839 1.00 0.00 H +ATOM 4 H ALA A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ALA A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ALA A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ALA A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB1 ALA A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 9 HB2 ALA A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 10 HB3 ALA A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 11 C ALA A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 12 O ALA A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 13 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 14 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 15 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 16 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 17 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 18 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 19 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 20 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 21 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 22 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 23 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 24 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 26 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 27 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 OXT VAL A 2 9.440 5.324 0.074 1.00 0.00 O +TER 30 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/val/CC-traj-arrays.npz b/2AA-1-big/val/CC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..28811b0977990844dd5a9653afbc3042df5be4aa --- /dev/null +++ b/2AA-1-big/val/CC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:81f1ab1d27d121c64520ef513193eb0610a2362d41767235fc2a4e05ed8f8c01 +size 9135096 diff --git a/2AA-1-big/val/CC-traj-state0.pdb b/2AA-1-big/val/CC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..142456ded51e6d9af0b9e6319081c6ca42b39d6e --- /dev/null +++ b/2AA-1-big/val/CC-traj-state0.pdb @@ -0,0 +1,29 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.643 1.450 -0.988 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.495 1.313 0.839 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 22 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 23 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 24 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 25 OXT CYS A 2 9.441 5.318 0.049 1.00 0.00 O +TER 26 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/val/CE-traj-arrays.npz b/2AA-1-big/val/CE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fb308adf6d5ff7b76295cc77a84a85637b0f6b11 --- /dev/null +++ b/2AA-1-big/val/CE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bd4631657b5f43d7f6c6bac13c24b3196f168a7077e58f0c9aae31eedd62be4c +size 10546296 diff --git a/2AA-1-big/val/CE-traj-state0.pdb b/2AA-1-big/val/CE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7a9b695cc765f61923dd0821b644cf89a80aad09 --- /dev/null +++ b/2AA-1-big/val/CE-traj-state0.pdb @@ -0,0 +1,33 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.496 1.314 0.840 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.643 1.448 -0.988 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 24 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 25 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 26 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 27 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 OXT GLU A 2 9.440 5.326 0.071 1.00 0.00 O +TER 30 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/val/CF-traj-arrays.npz b/2AA-1-big/val/CF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2d66abf1e73f097e4f6e71c9a9092a98ce63edee --- /dev/null +++ b/2AA-1-big/val/CF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:be848daf4e6d1a4faaff5a91c6e4d74dc7843bbeb854ea4629b2752b461c0760 +size 12310296 diff --git a/2AA-1-big/val/CF-traj-state0.pdb b/2AA-1-big/val/CF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cea7be1c52307fdaa16ba44d0b560d716e6bb642 --- /dev/null +++ b/2AA-1-big/val/CF-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.499 1.319 0.844 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.638 1.447 -0.984 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 23 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 24 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 25 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 26 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 27 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 28 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 29 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 30 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 31 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 32 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT PHE A 2 9.436 5.330 0.084 1.00 0.00 O +TER 35 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/val/CG-traj-arrays.npz b/2AA-1-big/val/CG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..09f9b4e798705f31a414d39a513283973a060ef3 --- /dev/null +++ b/2AA-1-big/val/CG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2b2ec2a4e2f3eec982e0e8779a7b230e69627637f2fb23e40b46c513c4e6eeeb +size 7723896 diff --git a/2AA-1-big/val/CG-traj-state0.pdb b/2AA-1-big/val/CG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ed11658e76b4a8373aca53eb9260fda513430f81 --- /dev/null +++ b/2AA-1-big/val/CG-traj-state0.pdb @@ -0,0 +1,25 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.494 1.311 0.838 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.647 1.450 -0.991 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 19 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 20 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 21 OXT GLY A 2 9.425 5.311 -0.008 1.00 0.00 O +TER 22 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/val/CH-traj-arrays.npz b/2AA-1-big/val/CH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5164853a102a690ff2f1473cf289e644ee80418e --- /dev/null +++ b/2AA-1-big/val/CH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:806c4222f424cf719df2eedeafb735235be3f648d7f0b3940ef3fe56847eea2a +size 11251896 diff --git a/2AA-1-big/val/CH-traj-state0.pdb b/2AA-1-big/val/CH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fc12346d42596abe1360f03d1a0c517ad8172237 --- /dev/null +++ b/2AA-1-big/val/CH-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.643 1.448 -0.987 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.495 1.314 0.839 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 23 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 24 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 25 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 26 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 27 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 28 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 29 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT HIS A 2 9.436 5.328 0.090 1.00 0.00 O +TER 32 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/val/CM-traj-arrays.npz b/2AA-1-big/val/CM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4290f6b842c84cc3056aad2e70ced14fef759de3 --- /dev/null +++ b/2AA-1-big/val/CM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f9876ea477421a1520d19bc42a7a27fa47a0d82ef9f49fa65fc2ea378fcc7293 +size 11251896 diff --git a/2AA-1-big/val/CM-traj-state0.pdb b/2AA-1-big/val/CM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8459b30b489f8b67326bcd404ddfb56c1c39dc09 --- /dev/null +++ b/2AA-1-big/val/CM-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.642 1.451 -0.987 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.496 1.314 0.840 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 25 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 26 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 27 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 28 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 29 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT MET A 2 9.440 5.324 0.062 1.00 0.00 O +TER 32 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/val/CV-traj-arrays.npz b/2AA-1-big/val/CV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fa14feb7c51c9b3e962bec1ef6019bac08c5a1a0 --- /dev/null +++ b/2AA-1-big/val/CV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb6b97461f46ce8cb2761845ae1a9240d5efe22198d2a5b3eeccc974a6e6c741 +size 10899096 diff --git a/2AA-1-big/val/CV-traj-state0.pdb b/2AA-1-big/val/CV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2e943f02a5cad9ca777cc4689f353c508e1c100a --- /dev/null +++ b/2AA-1-big/val/CV-traj-state0.pdb @@ -0,0 +1,34 @@ +MODEL 0 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.499 1.313 0.843 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.637 1.448 -0.983 1.00 0.00 H +ATOM 4 H CYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA CYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA CYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB CYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 CYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 CYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 SG CYS A 1 4.310 5.304 1.366 1.00 0.00 S +ATOM 11 HG CYS A 1 3.725 5.622 2.518 1.00 0.00 H +ATOM 12 C CYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O CYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 21 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 22 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 23 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 24 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 26 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 27 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 29 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 30 OXT VAL A 2 9.441 5.325 0.067 1.00 0.00 O +TER 31 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/val/DD-traj-arrays.npz b/2AA-1-big/val/DD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..47d30f9a7b36e51441bd3d2cc42ac29cd2e3ad41 --- /dev/null +++ b/2AA-1-big/val/DD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c1fa39d00165190c5df0e78185ca00c51a3179a18753541af266d3a96aa004fe +size 9840696 diff --git a/2AA-1-big/val/DD-traj-state0.pdb b/2AA-1-big/val/DD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e9c011c9f97c2c592281a0596a8fa7f1e78cadec --- /dev/null +++ b/2AA-1-big/val/DD-traj-state0.pdb @@ -0,0 +1,31 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.643 1.446 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.497 1.305 0.839 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 23 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 24 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 25 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 OXT ASP A 2 9.437 5.334 0.096 1.00 0.00 O +TER 28 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/val/DQ-traj-arrays.npz b/2AA-1-big/val/DQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7a717712017d99364e52cc2ba659861c48933a70 --- /dev/null +++ b/2AA-1-big/val/DQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ff4a6d6144f6b9f6bacc8820b978b932c7a2655f9a0375e41a452bc998c29670 +size 11604696 diff --git a/2AA-1-big/val/DQ-traj-state0.pdb b/2AA-1-big/val/DQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d52ef9a4f358f25dd082463f7394ebf9536ae09e --- /dev/null +++ b/2AA-1-big/val/DQ-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.642 1.446 -0.987 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.495 1.309 0.838 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 26 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 27 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 28 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 29 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 30 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 OXT GLN A 2 9.440 5.329 0.058 1.00 0.00 O +TER 33 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/val/DR-traj-arrays.npz b/2AA-1-big/val/DR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1289f91d5f75e26d7b5ef98b87ae262bc5ab447a --- /dev/null +++ b/2AA-1-big/val/DR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0ff0fce85bad425346f350e8aeec07fd64ba67ed71d8a838d4f7e1b06c0ceac9 +size 14074296 diff --git a/2AA-1-big/val/DR-traj-state0.pdb b/2AA-1-big/val/DR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d8e4fddf3812b35a48ce40c94f09b317836c8540 --- /dev/null +++ b/2AA-1-big/val/DR-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.497 1.307 0.839 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.642 1.445 -0.987 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 21 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 22 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 23 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 24 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 25 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 26 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 27 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 28 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 29 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 30 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 31 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 32 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 33 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 34 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 35 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 36 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 37 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT ARG A 2 9.440 5.328 0.056 1.00 0.00 O +TER 40 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/val/DT-traj-arrays.npz b/2AA-1-big/val/DT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c3d8dd1f4c814aba3c5bf7742dc3dc58036812be --- /dev/null +++ b/2AA-1-big/val/DT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f3bf5ac937b19e9a3d3762b9910808642fe770c58126cbd37cda552be35771a3 +size 10546296 diff --git a/2AA-1-big/val/DT-traj-state0.pdb b/2AA-1-big/val/DT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d08afe6f6c9737535e964cb348c3de69d8b046df --- /dev/null +++ b/2AA-1-big/val/DT-traj-state0.pdb @@ -0,0 +1,33 @@ +MODEL 0 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.627 1.443 -0.976 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.501 1.309 0.845 1.00 0.00 H +ATOM 4 H ASP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASP A 1 4.275 5.011 1.195 1.00 0.00 C +ATOM 11 OD1 ASP A 1 3.669 5.955 0.620 1.00 0.00 O +ATOM 12 OD2 ASP A 1 5.408 5.092 1.741 1.00 0.00 O +ATOM 13 C ASP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 14 O ASP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 15 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 16 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 17 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 18 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 19 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 20 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 22 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 23 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 24 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 25 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 26 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 27 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 OXT THR A 2 9.443 5.321 0.026 1.00 0.00 O +TER 30 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/val/EH-traj-arrays.npz b/2AA-1-big/val/EH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..328cc79f8990881cbf2c03762d41bde247b6e63d --- /dev/null +++ b/2AA-1-big/val/EH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:94fa82801e1b96aa94938b88fc1198ace34ff0efe95f7d7c67718ac91320e594 +size 12663096 diff --git a/2AA-1-big/val/EH-traj-state0.pdb b/2AA-1-big/val/EH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b652431ff2ca59aeee68ef5459870b046c3a1cc6 --- /dev/null +++ b/2AA-1-big/val/EH-traj-state0.pdb @@ -0,0 +1,39 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.646 1.442 -0.990 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.490 1.306 0.832 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 26 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 27 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 28 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 29 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 30 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 31 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 32 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 33 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 OXT HIS A 2 9.437 5.328 0.082 1.00 0.00 O +TER 36 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/val/ES-traj-arrays.npz b/2AA-1-big/val/ES-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..41a36c6ccba716c66e7a9cbe0e66c7269fcaa21e --- /dev/null +++ b/2AA-1-big/val/ES-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0fd3338fcb7d8101534f7aa1c8143736c3b43633bbcbe51f922fc8991bf7a9d5 +size 10546296 diff --git a/2AA-1-big/val/ES-traj-state0.pdb b/2AA-1-big/val/ES-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9b4d2143795e73b3651a29433688c5dc1ae2d196 --- /dev/null +++ b/2AA-1-big/val/ES-traj-state0.pdb @@ -0,0 +1,33 @@ +MODEL 0 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.493 1.302 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.641 1.443 -0.987 1.00 0.00 H +ATOM 4 H GLU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLU A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 HG2 GLU A 1 5.347 4.850 1.186 1.00 0.00 H +ATOM 12 HG3 GLU A 1 3.967 5.535 0.296 1.00 0.00 H +ATOM 13 CD GLU A 1 3.874 5.805 2.429 1.00 0.00 C +ATOM 14 OE1 GLU A 1 4.595 5.679 3.454 1.00 0.00 O +ATOM 15 OE2 GLU A 1 2.856 6.542 2.334 1.00 0.00 O +ATOM 16 C GLU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 17 O GLU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 18 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 19 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 20 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 21 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 22 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 23 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 24 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 25 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 26 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 27 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 OXT SER A 2 9.441 5.322 0.045 1.00 0.00 O +TER 30 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/val/FY-traj-arrays.npz b/2AA-1-big/val/FY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..79af955921e62240bc92a9e02db9084712e1a7d1 --- /dev/null +++ b/2AA-1-big/val/FY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aae032ac3894be3eea848aaa55af22c5a27bd96e848236867d850f71ec7ec8cb +size 15838296 diff --git a/2AA-1-big/val/FY-traj-state0.pdb b/2AA-1-big/val/FY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4eda86e75aa61daf0231f89ef2c12a1f0dc2c1d9 --- /dev/null +++ b/2AA-1-big/val/FY-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.645 1.444 -0.989 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.491 1.308 0.834 1.00 0.00 H +ATOM 4 H PHE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA PHE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA PHE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB PHE A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 PHE A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 PHE A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG PHE A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 PHE A 1 3.912 5.857 2.410 1.00 0.00 C +ATOM 12 HD1 PHE A 1 3.236 5.514 3.193 1.00 0.00 H +ATOM 13 CE1 PHE A 1 4.490 7.130 2.492 1.00 0.00 C +ATOM 14 HE1 PHE A 1 4.265 7.777 3.340 1.00 0.00 H +ATOM 15 CZ PHE A 1 5.358 7.571 1.486 1.00 0.00 C +ATOM 16 HZ PHE A 1 5.808 8.561 1.550 1.00 0.00 H +ATOM 17 CE2 PHE A 1 5.647 6.739 0.397 1.00 0.00 C +ATOM 18 HE2 PHE A 1 6.322 7.083 -0.386 1.00 0.00 H +ATOM 19 CD2 PHE A 1 5.068 5.467 0.315 1.00 0.00 C +ATOM 20 HD2 PHE A 1 5.294 4.820 -0.533 1.00 0.00 H +ATOM 21 C PHE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 22 O PHE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 23 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 24 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 25 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 26 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 27 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 28 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 29 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 30 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 31 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 32 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 33 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 34 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 35 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 36 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 37 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 38 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 39 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 40 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 41 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 42 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT TYR A 2 9.438 5.334 0.043 1.00 0.00 O +TER 45 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/val/GD-traj-arrays.npz b/2AA-1-big/val/GD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..aaad33d8abd6a82c5948f569a93044663f685208 --- /dev/null +++ b/2AA-1-big/val/GD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4b642bbd19b305a33632eb1a943e34b7ea2997d5e65b01474ef0d06bad1ddca4 +size 8076696 diff --git a/2AA-1-big/val/GD-traj-state0.pdb b/2AA-1-big/val/GD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1d4cf9b77dfed4e226f7f482a0a8709bae3394cf --- /dev/null +++ b/2AA-1-big/val/GD-traj-state0.pdb @@ -0,0 +1,26 @@ +MODEL 0 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.570 1.437 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.572 1.434 0.931 1.00 0.00 H +ATOM 4 H GLY A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLY A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA2 GLY A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 HA3 GLY A 1 3.672 3.400 0.890 1.00 0.00 H +ATOM 8 C GLY A 1 5.484 2.687 0.000 1.00 0.00 C +ATOM 9 O GLY A 1 5.993 1.568 0.000 1.00 0.00 O +ATOM 10 N ASP A 2 6.203 3.811 0.000 1.00 0.00 N +ATOM 11 H ASP A 2 5.738 4.708 0.000 1.00 0.00 H +ATOM 12 CA ASP A 2 7.652 3.794 0.000 1.00 0.00 C +ATOM 13 HA ASP A 2 8.009 3.276 0.890 1.00 0.00 H +ATOM 14 CB ASP A 2 8.192 3.076 -1.232 1.00 0.00 C +ATOM 15 HB2 ASP A 2 7.831 2.047 -1.241 1.00 0.00 H +ATOM 16 HB3 ASP A 2 7.850 3.588 -2.131 1.00 0.00 H +ATOM 17 CG ASP A 2 9.719 3.079 -1.195 1.00 0.00 C +ATOM 18 OD1 ASP A 2 10.283 2.109 -0.620 1.00 0.00 O +ATOM 19 OD2 ASP A 2 10.306 4.050 -1.741 1.00 0.00 O +ATOM 20 C ASP A 2 8.217 5.207 0.000 1.00 0.00 C +ATOM 21 O ASP A 2 7.466 6.179 0.000 1.00 0.00 O +ATOM 22 OXT ASP A 2 9.465 5.262 0.116 1.00 0.00 O +TER 23 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/val/HD-traj-arrays.npz b/2AA-1-big/val/HD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4595086bd6cd423b0c5c4d8025a08fee168ee0e1 --- /dev/null +++ b/2AA-1-big/val/HD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a5a3e67d7de3e9398b0f8df509a24ec9f237fd9c192425fea7bf0a0681a7701c +size 11604696 diff --git a/2AA-1-big/val/HD-traj-state0.pdb b/2AA-1-big/val/HD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..76bbe70792b11c47467ea9807b016d9fe5167c15 --- /dev/null +++ b/2AA-1-big/val/HD-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.495 1.304 0.837 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.642 1.447 -0.987 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 30 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 OXT ASP A 2 9.439 5.332 0.077 1.00 0.00 O +TER 33 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/val/HF-traj-arrays.npz b/2AA-1-big/val/HF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bfcc08d0bd0dc07319f8ba1a0a4436518bed0d17 --- /dev/null +++ b/2AA-1-big/val/HF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8dfc738c1b74897e06f1602b2716aa818792a8bdf6562091c36014173b2642b3 +size 14427096 diff --git a/2AA-1-big/val/HF-traj-state0.pdb b/2AA-1-big/val/HF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5b678a64a30bbc73404253743cc2bcdee8224a06 --- /dev/null +++ b/2AA-1-big/val/HF-traj-state0.pdb @@ -0,0 +1,44 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.496 1.305 0.838 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.638 1.447 -0.985 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 29 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 30 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 31 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 32 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 33 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 34 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 35 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 36 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 37 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 38 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 OXT PHE A 2 9.438 5.332 0.051 1.00 0.00 O +TER 41 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/val/HH-traj-arrays.npz b/2AA-1-big/val/HH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b7327590c57431c5984feb05cd173f1b2fecc226 --- /dev/null +++ b/2AA-1-big/val/HH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:70f3ef6f1dd664b9c1c3dba6e64b69ef2e84f11ff2508ecb20e852e17f36cb12 +size 13368696 diff --git a/2AA-1-big/val/HH-traj-state0.pdb b/2AA-1-big/val/HH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a4593cb10e43768cc8e3db1217a4a3d4e5f6d18f --- /dev/null +++ b/2AA-1-big/val/HH-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.642 1.445 -0.987 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.495 1.308 0.838 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 29 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 30 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 31 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 32 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 33 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 34 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 35 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT HIS A 2 9.439 5.329 0.058 1.00 0.00 O +TER 38 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/val/HQ-traj-arrays.npz b/2AA-1-big/val/HQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3869b8df611ec8abfa5b5fe121bcecc66440c8a0 --- /dev/null +++ b/2AA-1-big/val/HQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:856346f7a9f4130c32cf455481b0d3f0f0e8f8f719bf2d7561dd467c4437ef65 +size 13368696 diff --git a/2AA-1-big/val/HQ-traj-state0.pdb b/2AA-1-big/val/HQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3b539ed1c3c061f9c6c0a402223bf40501812f21 --- /dev/null +++ b/2AA-1-big/val/HQ-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.641 1.446 -0.986 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.498 1.307 0.841 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 31 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 32 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 33 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 34 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 35 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT GLN A 2 9.442 5.327 0.039 1.00 0.00 O +TER 38 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/val/HS-traj-arrays.npz b/2AA-1-big/val/HS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c7d61db3278f0fcaab046dd9b78f1e65aa7144af --- /dev/null +++ b/2AA-1-big/val/HS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:38819280e1b4b45b69b553972f09468d310f906554c691aab2d77a9744c6ee49 +size 11251896 diff --git a/2AA-1-big/val/HS-traj-state0.pdb b/2AA-1-big/val/HS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8e78ac9117248f9104429125fd2bb2cf6c441fbc --- /dev/null +++ b/2AA-1-big/val/HS-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.642 1.442 -0.987 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.494 1.312 0.838 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 28 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 29 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT SER A 2 9.442 5.323 0.022 1.00 0.00 O +TER 32 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/val/HV-traj-arrays.npz b/2AA-1-big/val/HV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..06d3c3ea5282921ad2fc034a4b76a28064fb2aab --- /dev/null +++ b/2AA-1-big/val/HV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14eed2dd6a9f83d9da9bb389b0fb16562c888a276b652195eef435adcef4a409 +size 13015896 diff --git a/2AA-1-big/val/HV-traj-state0.pdb b/2AA-1-big/val/HV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ddfd04ede81e3a304c8f3489e672bced3d69a7c1 --- /dev/null +++ b/2AA-1-big/val/HV-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.499 1.306 0.841 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.637 1.447 -0.984 1.00 0.00 H +ATOM 4 H HIS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA HIS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA HIS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB HIS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 HIS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 HIS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG HIS A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 ND1 HIS A 1 3.943 5.885 2.383 1.00 0.00 N +ATOM 12 CE1 HIS A 1 4.624 6.998 2.183 1.00 0.00 C +ATOM 13 HE1 HIS A 1 4.563 7.812 2.905 1.00 0.00 H +ATOM 14 NE2 HIS A 1 5.294 6.891 1.062 1.00 0.00 N +ATOM 15 HE2 HIS A 1 5.896 7.605 0.677 1.00 0.00 H +ATOM 16 CD2 HIS A 1 5.059 5.679 0.492 1.00 0.00 C +ATOM 17 HD2 HIS A 1 5.538 5.418 -0.451 1.00 0.00 H +ATOM 18 C HIS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O HIS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 27 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 28 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 29 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 30 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 31 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 33 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT VAL A 2 9.442 5.326 0.037 1.00 0.00 O +TER 37 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/val/ID-traj-arrays.npz b/2AA-1-big/val/ID-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a4de222bbe88061f25aaf3d4de35190c33859566 --- /dev/null +++ b/2AA-1-big/val/ID-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bc88139d93fff4f6d92a7f1c3785a9ae767fe9bdf1f7f8500bba78cc46516d36 +size 12310296 diff --git a/2AA-1-big/val/ID-traj-state0.pdb b/2AA-1-big/val/ID-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..18be3e799dff3ff6d7be660866cb9aa63070608e --- /dev/null +++ b/2AA-1-big/val/ID-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.326 1.259 0.606 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.799 1.463 -1.085 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 30 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 31 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 32 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT ASP A 2 9.436 5.331 0.105 1.00 0.00 O +TER 35 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/val/IE-traj-arrays.npz b/2AA-1-big/val/IE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b778a9b1ef1f3313c8e7a28265e6eba32f66b399 --- /dev/null +++ b/2AA-1-big/val/IE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2affd14c24671e7ce3c597c80eeb802ed688a0de1084c4d57eb1543c2cf19aa7 +size 13368696 diff --git a/2AA-1-big/val/IE-traj-state0.pdb b/2AA-1-big/val/IE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3e2a4b5520f2229aa856a9ad9a36a77b349596a6 --- /dev/null +++ b/2AA-1-big/val/IE-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.325 1.262 0.606 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.802 1.463 -1.086 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 32 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 33 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 34 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 35 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT GLU A 2 9.440 5.327 0.068 1.00 0.00 O +TER 38 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/val/IL-traj-arrays.npz b/2AA-1-big/val/IL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..927d8f2f6984821963cc9b3ac0aa7d85472991d3 --- /dev/null +++ b/2AA-1-big/val/IL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c706683f2e24e087ff0cbb412a9a0aa792832f43fb9c04eab3060f9d276c43f6 +size 14779896 diff --git a/2AA-1-big/val/IL-traj-state0.pdb b/2AA-1-big/val/IL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3269199183f453edc5f7b01f2ad1193b761825db --- /dev/null +++ b/2AA-1-big/val/IL-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.325 1.261 0.606 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.800 1.461 -1.085 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 32 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 33 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 34 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 35 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 36 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 37 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 38 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT LEU A 2 9.440 5.337 0.057 1.00 0.00 O +TER 42 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/val/IS-traj-arrays.npz b/2AA-1-big/val/IS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..41d4b87e202fc5cbe788a466939db49c368e200a --- /dev/null +++ b/2AA-1-big/val/IS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:20a8e795dff0f6f1bb288a10e69072cecab4121d0c43b6ad7c1c791182c5b9ec +size 11957496 diff --git a/2AA-1-big/val/IS-traj-state0.pdb b/2AA-1-big/val/IS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6598c189a71439cd37e2e330a6efefeeae34dba8 --- /dev/null +++ b/2AA-1-big/val/IS-traj-state0.pdb @@ -0,0 +1,37 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.324 1.262 0.605 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.804 1.465 -1.088 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 30 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 31 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 OXT SER A 2 9.441 5.322 0.050 1.00 0.00 O +TER 34 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/val/IV-traj-arrays.npz b/2AA-1-big/val/IV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..489897a7b3b5e937ecf5e647125489de4f72f649 --- /dev/null +++ b/2AA-1-big/val/IV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8a697a48671e8e6a56a94939fe8c8155ff837878d39ba11424e985d68157826e +size 13721496 diff --git a/2AA-1-big/val/IV-traj-state0.pdb b/2AA-1-big/val/IV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1cc162d9b445d91b5435dee3fc9700b677e6d798 --- /dev/null +++ b/2AA-1-big/val/IV-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.327 1.262 0.610 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.795 1.463 -1.083 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 29 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 30 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 31 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 32 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 34 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 35 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT VAL A 2 9.441 5.326 0.064 1.00 0.00 O +TER 39 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/val/IW-traj-arrays.npz b/2AA-1-big/val/IW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c8deaa8f13e064d18e765eab82d689cb5df6627b --- /dev/null +++ b/2AA-1-big/val/IW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7e49797e67d96b3082894e3e96b4b109089556964e1e7d8f75f94b3877c98ce3 +size 16543896 diff --git a/2AA-1-big/val/IW-traj-state0.pdb b/2AA-1-big/val/IW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a216a18002b2924e12b969ed03a01982701a975c --- /dev/null +++ b/2AA-1-big/val/IW-traj-state0.pdb @@ -0,0 +1,50 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.803 1.464 -1.087 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.324 1.259 0.603 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 30 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 31 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 32 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 33 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 34 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 35 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 36 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 37 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 38 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 39 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 40 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 41 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 42 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 43 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 44 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 OXT TRP A 2 9.436 5.329 0.033 1.00 0.00 O +TER 47 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/val/IY-traj-arrays.npz b/2AA-1-big/val/IY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dbc97c27343cd01d17e34c7e68559d8ab9d9727f --- /dev/null +++ b/2AA-1-big/val/IY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cebc3caf9c247ad070b6328bd297d0cca5355464a8e08072f9508452bb9ae83a +size 15485496 diff --git a/2AA-1-big/val/IY-traj-state0.pdb b/2AA-1-big/val/IY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..293ea6c04027fe0ca826903b2cf8ded8e4be71c1 --- /dev/null +++ b/2AA-1-big/val/IY-traj-state0.pdb @@ -0,0 +1,47 @@ +MODEL 0 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.802 1.467 -1.087 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.257 0.604 1.00 0.00 H +ATOM 4 H ILE A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ILE A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ILE A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ILE A 1 3.552 3.621 1.245 1.00 0.00 C +ATOM 8 HB ILE A 1 2.470 3.752 1.246 1.00 0.00 H +ATOM 9 CG2 ILE A 1 3.970 2.846 2.490 1.00 0.00 C +ATOM 10 HG21 ILE A 1 5.052 2.714 2.491 1.00 0.00 H +ATOM 11 HG22 ILE A 1 3.672 3.399 3.381 1.00 0.00 H +ATOM 12 HG23 ILE A 1 3.486 1.869 2.491 1.00 0.00 H +ATOM 13 CG1 ILE A 1 4.230 4.987 1.245 1.00 0.00 C +ATOM 14 HG12 ILE A 1 5.312 4.856 1.245 1.00 0.00 H +ATOM 15 HG13 ILE A 1 3.932 5.541 0.355 1.00 0.00 H +ATOM 16 CD1 ILE A 1 3.812 5.762 2.490 1.00 0.00 C +ATOM 17 HD11 ILE A 1 4.111 5.208 3.381 1.00 0.00 H +ATOM 18 HD12 ILE A 1 4.297 6.738 2.491 1.00 0.00 H +ATOM 19 HD13 ILE A 1 2.730 5.893 2.491 1.00 0.00 H +ATOM 20 C ILE A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O ILE A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 31 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 32 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 33 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 34 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 35 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 36 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 37 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 38 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 39 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 40 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 41 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 42 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 43 OXT TYR A 2 9.436 5.335 0.076 1.00 0.00 O +TER 44 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/val/KA-traj-arrays.npz b/2AA-1-big/val/KA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..348e2131558b37b54c9e51c2d8227fd4c5d16621 --- /dev/null +++ b/2AA-1-big/val/KA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0059718dfa0802d744969c86875952041d2cf49caad259ebb4dc8592d9fe22c5 +size 12663096 diff --git a/2AA-1-big/val/KA-traj-state0.pdb b/2AA-1-big/val/KA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..93c7132fdd02160b5262119a66536ae7ed8f8342 --- /dev/null +++ b/2AA-1-big/val/KA-traj-state0.pdb @@ -0,0 +1,39 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.491 1.303 0.833 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.649 1.442 -0.992 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 32 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 OXT ALA A 2 9.443 5.308 0.003 1.00 0.00 O +TER 36 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/val/KL-traj-arrays.npz b/2AA-1-big/val/KL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..200207f93c8f942a650226b9be447b40e4e06789 --- /dev/null +++ b/2AA-1-big/val/KL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8b0a28f618c8f1c5c87f0cdb9f3c8ddda5d278ee5da877c25d66505684fe8baf +size 15838296 diff --git a/2AA-1-big/val/KL-traj-state0.pdb b/2AA-1-big/val/KL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..da6b14b1a5b77823ffe5a018e2a4a59647c0fff2 --- /dev/null +++ b/2AA-1-big/val/KL-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.492 1.297 0.831 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.649 1.437 -0.991 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 32 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 33 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 42 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT LEU A 2 9.440 5.337 0.045 1.00 0.00 O +TER 45 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/val/KV-traj-arrays.npz b/2AA-1-big/val/KV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9608fe1cae29e604bf0fd35ad7274b62b8282d9d --- /dev/null +++ b/2AA-1-big/val/KV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ed5eae3916d7e51fbf8f4f8e7c64fee40aa092fe7bd7a2d086ace4c10cae047f +size 14779896 diff --git a/2AA-1-big/val/KV-traj-state0.pdb b/2AA-1-big/val/KV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0b13da56d4032aea575daa57e3513c5a49b3f50c --- /dev/null +++ b/2AA-1-big/val/KV-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.641 1.444 -0.987 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.490 1.300 0.830 1.00 0.00 H +ATOM 4 H LYS A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LYS A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LYS A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LYS A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LYS A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LYS A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LYS A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 LYS A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 LYS A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD LYS A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 LYS A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 LYS A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 CE LYS A 1 4.578 7.173 2.389 1.00 0.00 C +ATOM 17 HE2 LYS A 1 5.658 7.027 2.380 1.00 0.00 H +ATOM 18 HE3 LYS A 1 4.278 7.712 1.491 1.00 0.00 H +ATOM 19 NZ LYS A 1 4.199 7.952 3.577 1.00 0.00 N +ATOM 20 HZ1 LYS A 1 4.478 7.453 4.410 1.00 0.00 H +ATOM 21 HZ2 LYS A 1 4.661 8.850 3.552 1.00 0.00 H +ATOM 22 HZ3 LYS A 1 3.199 8.088 3.585 1.00 0.00 H +ATOM 23 C LYS A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 24 O LYS A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 25 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 26 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 27 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 28 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 29 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 30 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 31 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 32 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 33 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 34 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 35 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 36 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 38 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 39 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT VAL A 2 9.441 5.325 0.052 1.00 0.00 O +TER 42 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/val/LA-traj-arrays.npz b/2AA-1-big/val/LA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..55b7791e07fd8d05042a79c520e26d5101f9de60 --- /dev/null +++ b/2AA-1-big/val/LA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0519344c778c8f0abad23f22769a89f73596a10ff96816fd60adc1062be5387e +size 11604696 diff --git a/2AA-1-big/val/LA-traj-state0.pdb b/2AA-1-big/val/LA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c86014e5aa066a7eda5d33306e5f91ba621fad99 --- /dev/null +++ b/2AA-1-big/val/LA-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.647 1.434 -0.989 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.298 0.834 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 28 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 29 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 OXT ALA A 2 9.443 5.310 0.015 1.00 0.00 O +TER 33 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/val/LE-traj-arrays.npz b/2AA-1-big/val/LE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..761a696ab5ade21cc19d863af0e4c57aeaf36f94 --- /dev/null +++ b/2AA-1-big/val/LE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1b2eedb7aae2a3b03cf9e7fe187f297f00b6d4553d812044c16ab49974b4aa15 +size 13368696 diff --git a/2AA-1-big/val/LE-traj-state0.pdb b/2AA-1-big/val/LE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5fda75066560af86974baa889acc1249e42baf06 --- /dev/null +++ b/2AA-1-big/val/LE-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.645 1.433 -0.988 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.300 0.835 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 32 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 33 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 34 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 35 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT GLU A 2 9.440 5.328 0.068 1.00 0.00 O +TER 38 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/val/LR-traj-arrays.npz b/2AA-1-big/val/LR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fb410da6929fe52e4cf9e2fe0eb66347e18da71b --- /dev/null +++ b/2AA-1-big/val/LR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:40161a0cfc177a1be8a89d004a428689886221d246c669e0d7a86060ed48d016 +size 16543896 diff --git a/2AA-1-big/val/LR-traj-state0.pdb b/2AA-1-big/val/LR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1bf809d9c0efcd24039c6eb8c4704e020df17a20 --- /dev/null +++ b/2AA-1-big/val/LR-traj-state0.pdb @@ -0,0 +1,50 @@ +MODEL 0 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.494 1.298 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.644 1.434 -0.987 1.00 0.00 H +ATOM 4 H LEU A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA LEU A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA LEU A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB LEU A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 LEU A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 LEU A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG LEU A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG LEU A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 CD1 LEU A 1 3.853 5.763 -0.063 1.00 0.00 C +ATOM 13 HD11 LEU A 1 2.773 5.910 -0.055 1.00 0.00 H +ATOM 14 HD12 LEU A 1 4.352 6.732 -0.090 1.00 0.00 H +ATOM 15 HD13 LEU A 1 4.134 5.186 -0.944 1.00 0.00 H +ATOM 16 CD2 LEU A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 17 HD21 LEU A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 18 HD22 LEU A 1 4.379 6.787 2.400 1.00 0.00 H +ATOM 19 HD23 LEU A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 20 C LEU A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 21 O LEU A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 22 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 23 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 24 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 25 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 26 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 27 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 28 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 29 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 30 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 32 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 34 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 35 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 36 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 37 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 38 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 39 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 40 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 41 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 42 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 43 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 44 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 45 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 46 OXT ARG A 2 9.440 5.327 0.065 1.00 0.00 O +TER 47 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/val/MD-traj-arrays.npz b/2AA-1-big/val/MD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c9a99f265d95b3be7a76d1f869474171129234fe --- /dev/null +++ b/2AA-1-big/val/MD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dc2a57bd0e46efb029a4fa970d487080038fd0925b844c55261f47a958f4fb07 +size 11604696 diff --git a/2AA-1-big/val/MD-traj-state0.pdb b/2AA-1-big/val/MD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..932136a583bfe7e48a85de47bf9d9d798154d41c --- /dev/null +++ b/2AA-1-big/val/MD-traj-state0.pdb @@ -0,0 +1,36 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.644 1.445 -0.989 1.00 0.00 H +ATOM 3 H3 MET A 1 2.493 1.308 0.836 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 28 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 29 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 30 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 31 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 32 OXT ASP A 2 9.437 5.330 0.095 1.00 0.00 O +TER 33 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/val/MF-traj-arrays.npz b/2AA-1-big/val/MF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..87599308ac9cce73e68738348143952616f6389c --- /dev/null +++ b/2AA-1-big/val/MF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9e3ebe9daa06c56a0a965fc0fcc7fb2295f682527c3a3b9d5232d6f21e84a3a1 +size 14427096 diff --git a/2AA-1-big/val/MF-traj-state0.pdb b/2AA-1-big/val/MF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3d53664d5fd876dd8c6e9174b58b752d247f5681 --- /dev/null +++ b/2AA-1-big/val/MF-traj-state0.pdb @@ -0,0 +1,44 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.493 1.305 0.835 1.00 0.00 H +ATOM 3 H3 MET A 1 2.642 1.446 -0.987 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 28 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 29 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 30 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 31 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 32 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 33 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 34 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 35 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 36 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 37 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 38 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 39 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 40 OXT PHE A 2 9.437 5.330 0.070 1.00 0.00 O +TER 41 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/val/MN-traj-arrays.npz b/2AA-1-big/val/MN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d37a95eebed5e23935e2170ccb0a339ee0ca6fcc --- /dev/null +++ b/2AA-1-big/val/MN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:90c21add73db4b239791fd156e1c8cac2ca5a8339d1636026b3db7c3c57823a2 +size 12310296 diff --git a/2AA-1-big/val/MN-traj-state0.pdb b/2AA-1-big/val/MN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2e1130853aac59711af0df210ddc5eb0fef61d5f --- /dev/null +++ b/2AA-1-big/val/MN-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.644 1.441 -0.988 1.00 0.00 H +ATOM 3 H3 MET A 1 2.494 1.307 0.837 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ASN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ASN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ASN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ASN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ASN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ASN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ASN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ASN A 2 9.711 3.127 -1.232 1.00 0.00 C +ATOM 28 OD1 ASN A 2 10.335 3.657 -0.315 1.00 0.00 O +ATOM 29 ND2 ASN A 2 10.309 2.530 -2.266 1.00 0.00 N +ATOM 30 HD21 ASN A 2 11.317 2.502 -2.315 1.00 0.00 H +ATOM 31 HD22 ASN A 2 9.750 2.110 -2.994 1.00 0.00 H +ATOM 32 C ASN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O ASN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT ASN A 2 9.439 5.333 0.061 1.00 0.00 O +TER 35 ASN A 2 +ENDMDL +END diff --git a/2AA-1-big/val/MQ-traj-arrays.npz b/2AA-1-big/val/MQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9fbbe7da65a9a3fdbe7f4aa64b3671c8e8ccee8e --- /dev/null +++ b/2AA-1-big/val/MQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2d85691951d55f64f59a233cbf87de19263935c3778de00001b7fee203c20562 +size 13368696 diff --git a/2AA-1-big/val/MQ-traj-state0.pdb b/2AA-1-big/val/MQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..abf64ea8ee418c1e373c01a12d1b935f385a1b63 --- /dev/null +++ b/2AA-1-big/val/MQ-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.643 1.444 -0.988 1.00 0.00 H +ATOM 3 H3 MET A 1 2.493 1.305 0.835 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 31 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 32 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 33 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 34 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 35 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT GLN A 2 9.440 5.326 0.057 1.00 0.00 O +TER 38 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/val/MR-traj-arrays.npz b/2AA-1-big/val/MR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8d3d0eb13b83b1ccf596e44b7c5d15589e7e44df --- /dev/null +++ b/2AA-1-big/val/MR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c57ac9c84d9dbc9e2ff7796852a53a60569c9ad8489517faa4c86649f2156039 +size 15838296 diff --git a/2AA-1-big/val/MR-traj-state0.pdb b/2AA-1-big/val/MR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e8339dcf5d773f6fec3d88a58b97c66178ffbfcd --- /dev/null +++ b/2AA-1-big/val/MR-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.639 1.443 -0.985 1.00 0.00 H +ATOM 3 H3 MET A 1 2.497 1.306 0.840 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 29 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 30 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 31 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 32 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 33 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 34 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 35 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 36 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 37 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 38 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 39 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 40 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 41 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 42 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT ARG A 2 9.440 5.325 0.055 1.00 0.00 O +TER 45 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/val/MS-traj-arrays.npz b/2AA-1-big/val/MS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7c380dea055a451ad6efc474b6af5e51ed13a798 --- /dev/null +++ b/2AA-1-big/val/MS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:37e1396717610e99c9a339d896f601a1c5f62ca83510f6afbe1b03999de12619 +size 11251896 diff --git a/2AA-1-big/val/MS-traj-state0.pdb b/2AA-1-big/val/MS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3ced48ca1530e399ca82cebdc7d5e379b435989c --- /dev/null +++ b/2AA-1-big/val/MS-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N MET A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 MET A 1 2.646 1.444 -0.990 1.00 0.00 H +ATOM 3 H3 MET A 1 2.492 1.308 0.835 1.00 0.00 H +ATOM 4 H MET A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA MET A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA MET A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB MET A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 MET A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 MET A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG MET A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 MET A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 MET A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 SD MET A 1 3.817 5.981 2.652 1.00 0.00 S +ATOM 14 CE MET A 1 4.753 7.463 2.341 1.00 0.00 C +ATOM 15 HE1 MET A 1 4.434 7.904 1.397 1.00 0.00 H +ATOM 16 HE2 MET A 1 4.586 8.175 3.149 1.00 0.00 H +ATOM 17 HE3 MET A 1 5.814 7.219 2.287 1.00 0.00 H +ATOM 18 C MET A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O MET A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 28 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 29 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT SER A 2 9.442 5.321 0.040 1.00 0.00 O +TER 32 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/val/NA-traj-arrays.npz b/2AA-1-big/val/NA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c42abe048ae73f88b70ce69bfffbe9d349c9f5c4 --- /dev/null +++ b/2AA-1-big/val/NA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:74c863aac32c1aa7b247261ccfe94ca0ff50659ef676ae480bb21b549751330a +size 9840696 diff --git a/2AA-1-big/val/NA-traj-state0.pdb b/2AA-1-big/val/NA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cea5eac73c3df5b3474f3be0cd91545a2ed1abe0 --- /dev/null +++ b/2AA-1-big/val/NA-traj-state0.pdb @@ -0,0 +1,31 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.647 1.451 -0.991 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.491 1.308 0.834 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 26 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 27 OXT ALA A 2 9.443 5.311 0.010 1.00 0.00 O +TER 28 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/val/ND-traj-arrays.npz b/2AA-1-big/val/ND-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0252fdf816ace80c059af8b4995f4b26443d35be --- /dev/null +++ b/2AA-1-big/val/ND-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7b795d3dbe970a9d4ceb055a8b2d08a0617873caae8ba6f466fa3595bae4f1c8 +size 10546296 diff --git a/2AA-1-big/val/ND-traj-state0.pdb b/2AA-1-big/val/ND-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ffc929df50f5861971b2ebac4fbdcb864ca61236 --- /dev/null +++ b/2AA-1-big/val/ND-traj-state0.pdb @@ -0,0 +1,33 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.644 1.448 -0.989 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.495 1.302 0.836 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 25 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 26 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 27 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 28 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 29 OXT ASP A 2 9.437 5.334 0.100 1.00 0.00 O +TER 30 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/val/NG-traj-arrays.npz b/2AA-1-big/val/NG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a969ea6c6191996287ca40e82b50b44e8498b844 --- /dev/null +++ b/2AA-1-big/val/NG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:df01d6803957209f3da4687d054b5f7276d0b8c3e2a9585364a2f8bda9de7aa3 +size 8782296 diff --git a/2AA-1-big/val/NG-traj-state0.pdb b/2AA-1-big/val/NG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..adb01718ea0f8abf329b6fd0a685ad65b4f68bcd --- /dev/null +++ b/2AA-1-big/val/NG-traj-state0.pdb @@ -0,0 +1,28 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.490 1.308 0.833 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.651 1.447 -0.993 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 OXT GLY A 2 9.425 5.314 -0.015 1.00 0.00 O +TER 25 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/val/NH-traj-arrays.npz b/2AA-1-big/val/NH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ae8a1d963b75506a191d2d3c2010cf2e77483d53 --- /dev/null +++ b/2AA-1-big/val/NH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bef6143bfe800f4ef893d630397e66e17a9b8f5d4a1d025c69b2776979c27800 +size 12310296 diff --git a/2AA-1-big/val/NH-traj-state0.pdb b/2AA-1-big/val/NH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e8561a0e503d73e073b11ffd260870bad4ebfd0b --- /dev/null +++ b/2AA-1-big/val/NH-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.645 1.446 -0.989 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.495 1.307 0.837 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 26 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 27 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 28 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 29 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 30 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 31 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 32 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT HIS A 2 9.437 5.331 0.082 1.00 0.00 O +TER 35 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/val/NI-traj-arrays.npz b/2AA-1-big/val/NI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..94140ae68faa5fb3883a24a346ca87463bbd1fbe --- /dev/null +++ b/2AA-1-big/val/NI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b6f085ebe10f64e7fcfa7ac55cb985068a7b0b40b95181eb5688c1985f19a05e +size 13015896 diff --git a/2AA-1-big/val/NI-traj-state0.pdb b/2AA-1-big/val/NI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3aa33e30167275f424bd7b4a74b246aaa9ff9cb3 --- /dev/null +++ b/2AA-1-big/val/NI-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.497 1.309 0.840 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.641 1.446 -0.986 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 22 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 23 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 24 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 25 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 26 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 27 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 28 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 29 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 30 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 31 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 32 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 33 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 34 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT ILE A 2 9.441 5.330 0.067 1.00 0.00 O +TER 37 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/val/NT-traj-arrays.npz b/2AA-1-big/val/NT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bd57a61785d639db1e45160f6b6c0fa46c77a2ff --- /dev/null +++ b/2AA-1-big/val/NT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6cf9e1de3bfccdecd10be6402fd4fd779d140d5e4a9c24bac09ae76f9e8c4a98 +size 11251896 diff --git a/2AA-1-big/val/NT-traj-state0.pdb b/2AA-1-big/val/NT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..822342b690152dedd6f7ae482149fea74854335e --- /dev/null +++ b/2AA-1-big/val/NT-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.629 1.447 -0.978 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.498 1.309 0.842 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 23 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 24 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 25 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 26 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 27 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 28 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 29 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT THR A 2 9.443 5.321 0.030 1.00 0.00 O +TER 32 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/val/NV-traj-arrays.npz b/2AA-1-big/val/NV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1cd6ba6fae70f9cef0440e360a0bae2398a3e4d7 --- /dev/null +++ b/2AA-1-big/val/NV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:33ff436fac2bb6b44923dee6adf6b882aa8a8a699ea217e70b9d491e505ffac4 +size 11957496 diff --git a/2AA-1-big/val/NV-traj-state0.pdb b/2AA-1-big/val/NV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5700c669a722f37b4f4342b03429d56108899f1d --- /dev/null +++ b/2AA-1-big/val/NV-traj-state0.pdb @@ -0,0 +1,37 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.497 1.307 0.839 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.638 1.448 -0.985 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N VAL A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H VAL A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA VAL A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA VAL A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB VAL A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB VAL A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 CG1 VAL A 2 7.701 3.839 -2.490 1.00 0.00 C +ATOM 24 HG11 VAL A 2 8.050 4.872 -2.481 1.00 0.00 H +ATOM 25 HG12 VAL A 2 8.093 3.331 -3.371 1.00 0.00 H +ATOM 26 HG13 VAL A 2 6.612 3.824 -2.517 1.00 0.00 H +ATOM 27 CG2 VAL A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 28 HG21 VAL A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 HG22 VAL A 2 10.106 2.641 -2.075 1.00 0.00 H +ATOM 30 HG23 VAL A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 31 C VAL A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O VAL A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 OXT VAL A 2 9.441 5.328 0.059 1.00 0.00 O +TER 34 VAL A 2 +ENDMDL +END diff --git a/2AA-1-big/val/NW-traj-arrays.npz b/2AA-1-big/val/NW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8940a41df3f737379a2bd9ae4e16ce776e0f7a80 --- /dev/null +++ b/2AA-1-big/val/NW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:88651367b4e61d27180f4cdc3681c79ec86ecf5c90a454b86a5157b80029e952 +size 14779896 diff --git a/2AA-1-big/val/NW-traj-state0.pdb b/2AA-1-big/val/NW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fa58201b43646ac48b5c9d63c15d3c62179bd68b --- /dev/null +++ b/2AA-1-big/val/NW-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.644 1.452 -0.989 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.491 1.305 0.832 1.00 0.00 H +ATOM 4 H ASN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ASN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ASN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ASN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ASN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ASN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ASN A 1 4.254 5.017 1.232 1.00 0.00 C +ATOM 11 OD1 ASN A 1 5.005 5.340 0.315 1.00 0.00 O +ATOM 12 ND2 ASN A 1 3.985 5.818 2.266 1.00 0.00 N +ATOM 13 HD21 ASN A 1 4.408 6.734 2.315 1.00 0.00 H +ATOM 14 HD22 ASN A 1 3.360 5.504 2.994 1.00 0.00 H +ATOM 15 C ASN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O ASN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 26 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 27 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 28 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 29 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 30 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 31 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 32 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 33 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 34 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 35 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 36 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 37 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 38 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 39 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT TRP A 2 9.436 5.333 0.027 1.00 0.00 O +TER 42 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/val/QC-traj-arrays.npz b/2AA-1-big/val/QC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..718bd7fbc22d93288bff164eedcbb7074d07b85f --- /dev/null +++ b/2AA-1-big/val/QC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:61fb22982bdaaa9b4f30df1cae94510c80bf1b2c425041d6e6997b822ec0a003 +size 11251896 diff --git a/2AA-1-big/val/QC-traj-state0.pdb b/2AA-1-big/val/QC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e5a143dc859fecf2832fcae0b24abe134faace22 --- /dev/null +++ b/2AA-1-big/val/QC-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.491 1.303 0.831 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.646 1.444 -0.990 1.00 0.00 H +ATOM 4 H GLN A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA GLN A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA GLN A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB GLN A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 GLN A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 GLN A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG GLN A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 GLN A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 GLN A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD GLN A 1 3.907 5.848 2.410 1.00 0.00 C +ATOM 14 OE1 GLN A 1 3.139 5.408 3.263 1.00 0.00 O +ATOM 15 NE2 GLN A 1 4.459 7.062 2.488 1.00 0.00 N +ATOM 16 HE21 GLN A 1 4.248 7.659 3.275 1.00 0.00 H +ATOM 17 HE22 GLN A 1 5.084 7.376 1.760 1.00 0.00 H +ATOM 18 C GLN A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 19 O GLN A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 20 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 21 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 22 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 23 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 24 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 25 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 26 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 27 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 28 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 29 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT CYS A 2 9.442 5.318 0.036 1.00 0.00 O +TER 32 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/val/RA-traj-arrays.npz b/2AA-1-big/val/RA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d26ea730edfe4a3635c1b812a04d1542e29d84b4 --- /dev/null +++ b/2AA-1-big/val/RA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1d4fe2bd011e09cddcea6249489a45a287c40bd5f961595283670e89f6199f1d +size 13368696 diff --git a/2AA-1-big/val/RA-traj-state0.pdb b/2AA-1-big/val/RA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ea47311afa91717316c6726b4aca05db822c8146 --- /dev/null +++ b/2AA-1-big/val/RA-traj-state0.pdb @@ -0,0 +1,41 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.650 1.444 -0.992 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.489 1.301 0.829 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 33 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 34 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 35 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 36 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 37 OXT ALA A 2 9.443 5.308 0.000 1.00 0.00 O +TER 38 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/val/RD-traj-arrays.npz b/2AA-1-big/val/RD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b32169fa1ab5dbafaa904b1cb61796da6793eb17 --- /dev/null +++ b/2AA-1-big/val/RD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c0362ea6989e4e899608c7b2f0081c7a5f8fe33d4f9959c617ecabfe5b52587a +size 14074296 diff --git a/2AA-1-big/val/RD-traj-state0.pdb b/2AA-1-big/val/RD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..badb943cdbee12a898b2433e1ad57268eb748e36 --- /dev/null +++ b/2AA-1-big/val/RD-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.650 1.441 -0.992 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.488 1.302 0.829 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N ASP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H ASP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA ASP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA ASP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB ASP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 ASP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 ASP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG ASP A 2 9.715 3.149 -1.195 1.00 0.00 C +ATOM 35 OD1 ASP A 2 10.291 2.187 -0.620 1.00 0.00 O +ATOM 36 OD2 ASP A 2 10.291 4.128 -1.741 1.00 0.00 O +ATOM 37 C ASP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O ASP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT ASP A 2 9.437 5.330 0.091 1.00 0.00 O +TER 40 ASP A 2 +ENDMDL +END diff --git a/2AA-1-big/val/RE-traj-arrays.npz b/2AA-1-big/val/RE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8f7e51330f7d160a96ab5a321b4cbc1f33e4f6cd --- /dev/null +++ b/2AA-1-big/val/RE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f259977a7298efcdf6ff04a39318596094ed322fe117e6d9478334e16a225dfa +size 15132696 diff --git a/2AA-1-big/val/RE-traj-state0.pdb b/2AA-1-big/val/RE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cc70685cd3fd8381fe4eaaabadc058dd983fe792 --- /dev/null +++ b/2AA-1-big/val/RE-traj-state0.pdb @@ -0,0 +1,46 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.648 1.443 -0.991 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.489 1.300 0.830 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N GLU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H GLU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA GLU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA GLU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB GLU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 GLU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 GLU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG GLU A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 GLU A 2 10.047 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 GLU A 2 10.047 2.640 -0.296 1.00 0.00 H +ATOM 37 CD GLU A 2 10.248 2.436 -2.429 1.00 0.00 C +ATOM 38 OE1 GLU A 2 10.455 3.138 -3.454 1.00 0.00 O +ATOM 39 OE2 GLU A 2 10.455 1.197 -2.334 1.00 0.00 O +ATOM 40 C GLU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 41 O GLU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 42 OXT GLU A 2 9.441 5.326 0.054 1.00 0.00 O +TER 43 GLU A 2 +ENDMDL +END diff --git a/2AA-1-big/val/RH-traj-arrays.npz b/2AA-1-big/val/RH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9b2dd7cdb0a5d397db000e72658daccee0640e89 --- /dev/null +++ b/2AA-1-big/val/RH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dd44578d00a5e512674072023fd52b66487e8c143b7b63b015ae1b26ebdfcc86 +size 15838296 diff --git a/2AA-1-big/val/RH-traj-state0.pdb b/2AA-1-big/val/RH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..47a57ad00718fb675765da007bb6ceb0d8ff6c91 --- /dev/null +++ b/2AA-1-big/val/RH-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.487 1.305 0.829 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.648 1.440 -0.991 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 36 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 37 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 38 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 39 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 40 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 41 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 42 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT HIS A 2 9.438 5.328 0.072 1.00 0.00 O +TER 45 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/val/RK-traj-arrays.npz b/2AA-1-big/val/RK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d5580c4b8ca481295bb69bb8f05aed8d6054d5ba --- /dev/null +++ b/2AA-1-big/val/RK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad64adf13cb7add47d3610fd261be3f6a3a43035a51436d870b28aebdec7036d +size 17602296 diff --git a/2AA-1-big/val/RK-traj-state0.pdb b/2AA-1-big/val/RK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..89f2c4e4c61926c75e1b6877cac5035aa573f937 --- /dev/null +++ b/2AA-1-big/val/RK-traj-state0.pdb @@ -0,0 +1,53 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.649 1.447 -0.992 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.490 1.304 0.832 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 35 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 36 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 37 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 38 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 39 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 40 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 41 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 42 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 43 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 44 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 45 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 46 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 47 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 48 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 49 OXT LYS A 2 9.441 5.324 0.049 1.00 0.00 O +TER 50 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/val/RP-traj-arrays.npz b/2AA-1-big/val/RP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b0dda70fefa911e11709be905242fb80a251484d --- /dev/null +++ b/2AA-1-big/val/RP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:86b5e648cedd20c9b6538f6b7fadb6e0082b9583f5dcac4f9cb9a342f982d0d3 +size 14779896 diff --git a/2AA-1-big/val/RP-traj-state0.pdb b/2AA-1-big/val/RP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..68a2920aa7cfa7167eec9180bcfe62bb1f2b88d9 --- /dev/null +++ b/2AA-1-big/val/RP-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.488 1.299 0.828 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.651 1.436 -0.993 1.00 0.00 H +ATOM 4 H ARG A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA ARG A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA ARG A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB ARG A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 ARG A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 ARG A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG ARG A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 11 HG2 ARG A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 12 HG3 ARG A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 13 CD ARG A 1 3.881 5.818 2.427 1.00 0.00 C +ATOM 14 HD2 ARG A 1 2.801 5.965 2.436 1.00 0.00 H +ATOM 15 HD3 ARG A 1 4.182 5.280 3.326 1.00 0.00 H +ATOM 16 NE ARG A 1 4.540 7.143 2.424 1.00 0.00 N +ATOM 17 HE ARG A 1 5.152 7.375 1.655 1.00 0.00 H +ATOM 18 CZ ARG A 1 4.364 8.041 3.389 1.00 0.00 C +ATOM 19 NH1 ARG A 1 3.575 7.808 4.434 1.00 0.00 N +ATOM 20 HH11 ARG A 1 3.089 6.925 4.509 1.00 0.00 H +ATOM 21 HH12 ARG A 1 3.465 8.514 5.148 1.00 0.00 H +ATOM 22 NH2 ARG A 1 5.006 9.201 3.287 1.00 0.00 N +ATOM 23 HH21 ARG A 1 5.605 9.375 2.492 1.00 0.00 H +ATOM 24 HH22 ARG A 1 4.892 9.903 4.004 1.00 0.00 H +ATOM 25 C ARG A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O ARG A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 29 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 30 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 31 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 32 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 33 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 34 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 35 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 36 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 37 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 38 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 39 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 40 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 41 OXT PRO A 2 9.443 3.182 1.320 1.00 0.00 O +TER 42 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/val/SA-traj-arrays.npz b/2AA-1-big/val/SA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4e09885091ba25b43c314231987afa7fc9c1558e --- /dev/null +++ b/2AA-1-big/val/SA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ded64aa1a72222713b3935bbe63ee9ee112020f2bcf248c35568654c5310a89e +size 8782296 diff --git a/2AA-1-big/val/SA-traj-state0.pdb b/2AA-1-big/val/SA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7d9b050056cc24b095b8f3139b37dec4f6efc4f9 --- /dev/null +++ b/2AA-1-big/val/SA-traj-state0.pdb @@ -0,0 +1,28 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.494 1.312 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.643 1.447 -0.988 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ALA A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ALA A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ALA A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ALA A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ALA A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB1 ALA A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 20 HB2 ALA A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 21 HB3 ALA A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 22 C ALA A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 23 O ALA A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 24 OXT ALA A 2 9.443 5.308 0.020 1.00 0.00 O +TER 25 ALA A 2 +ENDMDL +END diff --git a/2AA-1-big/val/SI-traj-arrays.npz b/2AA-1-big/val/SI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3496e4b3b905ec4b841c118610047c558748b529 --- /dev/null +++ b/2AA-1-big/val/SI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aa39a3a5bc661276ae858fca3ec54814f908298d047b6524761d5286ee1a4b31 +size 11957496 diff --git a/2AA-1-big/val/SI-traj-state0.pdb b/2AA-1-big/val/SI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..af80d16ae643391f95dccbf6e322d26ff568efed --- /dev/null +++ b/2AA-1-big/val/SI-traj-state0.pdb @@ -0,0 +1,37 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.504 1.310 0.847 1.00 0.00 H +ATOM 3 H3 SER A 1 2.632 1.443 -0.979 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 19 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 20 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 21 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 22 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 23 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 24 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 25 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 26 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 27 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 28 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 29 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 30 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 31 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 32 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 33 OXT ILE A 2 9.440 5.328 0.077 1.00 0.00 O +TER 34 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/val/SK-traj-arrays.npz b/2AA-1-big/val/SK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..51122a5de6a652957dec10cd3f2e5aa8ba28fa63 --- /dev/null +++ b/2AA-1-big/val/SK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:60fd495e140a49dd3c491ba66ee5ad62b985201f74c7ddd4755ee5dc50f76b5b +size 13015896 diff --git a/2AA-1-big/val/SK-traj-state0.pdb b/2AA-1-big/val/SK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d72bf7442732a27dd1b56a037dbf44b29fa3826a --- /dev/null +++ b/2AA-1-big/val/SK-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.497 1.317 0.842 1.00 0.00 H +ATOM 3 H3 SER A 1 2.632 1.459 -0.980 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N LYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H LYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA LYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA LYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB LYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 LYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 LYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG LYS A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 LYS A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 LYS A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 CD LYS A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 25 HD2 LYS A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 26 HD3 LYS A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 27 CE LYS A 2 11.787 2.459 -2.389 1.00 0.00 C +ATOM 28 HE2 LYS A 2 12.136 3.492 -2.380 1.00 0.00 H +ATOM 29 HE3 LYS A 2 12.136 1.951 -1.491 1.00 0.00 H +ATOM 30 NZ LYS A 2 12.316 1.773 -3.577 1.00 0.00 N +ATOM 31 HZ1 LYS A 2 11.993 2.245 -4.410 1.00 0.00 H +ATOM 32 HZ2 LYS A 2 13.326 1.788 -3.552 1.00 0.00 H +ATOM 33 HZ3 LYS A 2 11.993 0.817 -3.585 1.00 0.00 H +ATOM 34 C LYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O LYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT LYS A 2 9.440 5.325 0.069 1.00 0.00 O +TER 37 LYS A 2 +ENDMDL +END diff --git a/2AA-1-big/val/SM-traj-arrays.npz b/2AA-1-big/val/SM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4efa045c6e2881105df0c154f7ffdd50fcacc5bc --- /dev/null +++ b/2AA-1-big/val/SM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d0c6624e8e45ad2bf7539d9f23b445077029a400c5188359eb961febf91ee48d +size 11251896 diff --git a/2AA-1-big/val/SM-traj-state0.pdb b/2AA-1-big/val/SM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fa5c71df523fc8c192ecaf96c5f4a7f90c4a7349 --- /dev/null +++ b/2AA-1-big/val/SM-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.644 1.450 -0.989 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.310 0.836 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 22 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 23 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 24 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 25 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 26 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 27 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 28 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 29 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 30 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 31 OXT MET A 2 9.440 5.323 0.064 1.00 0.00 O +TER 32 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/val/SW-traj-arrays.npz b/2AA-1-big/val/SW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bb6539f9d39efc49cbe38c1f4e7d93b75b37ce9f --- /dev/null +++ b/2AA-1-big/val/SW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3a24a65603f7dfff7332a605489c4b5c8c73cdc5455f40ba1b05ec20ae4c7658 +size 13721496 diff --git a/2AA-1-big/val/SW-traj-state0.pdb b/2AA-1-big/val/SW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bca4b8b7d5f899dbf9837734fdc4894832277cf8 --- /dev/null +++ b/2AA-1-big/val/SW-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.643 1.448 -0.988 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.312 0.837 1.00 0.00 H +ATOM 4 H SER A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA SER A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA SER A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB SER A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 SER A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 SER A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 OG SER A 1 4.231 4.925 1.197 1.00 0.00 O +ATOM 11 HG SER A 1 3.983 5.434 1.973 1.00 0.00 H +ATOM 12 C SER A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 13 O SER A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 14 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 15 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 16 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 17 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 18 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 19 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 20 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 21 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 22 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 23 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 24 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 25 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 26 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 27 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 28 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 29 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 30 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 31 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 32 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 33 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 34 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 35 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 36 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT TRP A 2 9.435 5.329 0.038 1.00 0.00 O +TER 39 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/val/TG-traj-arrays.npz b/2AA-1-big/val/TG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9405546699341f390065bc3749daaff50b1de1c1 --- /dev/null +++ b/2AA-1-big/val/TG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4521c92cbae704b56863f015d6d9974b6dde8f8b9e6c023411035023784a3a62 +size 8782296 diff --git a/2AA-1-big/val/TG-traj-state0.pdb b/2AA-1-big/val/TG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8d8e67a7624ac1b785b63b185bf3a5d39f199508 --- /dev/null +++ b/2AA-1-big/val/TG-traj-state0.pdb @@ -0,0 +1,28 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.692 1.456 -1.022 1.00 0.00 H +ATOM 3 H3 THR A 1 2.528 1.111 0.791 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 22 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 23 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 24 OXT GLY A 2 9.425 5.311 -0.002 1.00 0.00 O +TER 25 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/val/TH-traj-arrays.npz b/2AA-1-big/val/TH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0006b2c9d5b2c36ab8dbef21f1e7f240e188b0d7 --- /dev/null +++ b/2AA-1-big/val/TH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4259086f7416c8f6567ed6bb118981db082f782daa30c640e0cd937091112513 +size 12310296 diff --git a/2AA-1-big/val/TH-traj-state0.pdb b/2AA-1-big/val/TH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a38c3c6e0dd473b1dd0b2d412426e2e871fb3c19 --- /dev/null +++ b/2AA-1-big/val/TH-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.531 1.111 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.684 1.454 -1.017 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 26 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 27 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 28 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 29 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 30 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 31 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 32 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT HIS A 2 9.436 5.327 0.096 1.00 0.00 O +TER 35 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/val/TM-traj-arrays.npz b/2AA-1-big/val/TM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..331c3e266abfce706e172a89cf6cfd08a4475212 --- /dev/null +++ b/2AA-1-big/val/TM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ba3c403f5f3efdf1e32f115df90f6250542f35fc9591f8a7da48081dd13cb23f +size 12310296 diff --git a/2AA-1-big/val/TM-traj-state0.pdb b/2AA-1-big/val/TM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..145347946291c0d61a5c3d350a3103f485a9bbec --- /dev/null +++ b/2AA-1-big/val/TM-traj-state0.pdb @@ -0,0 +1,38 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.685 1.453 -1.017 1.00 0.00 H +ATOM 3 H3 THR A 1 2.530 1.112 0.795 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N MET A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H MET A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA MET A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA MET A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB MET A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 MET A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 MET A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG MET A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 MET A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 MET A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 SD MET A 2 10.381 2.308 -2.652 1.00 0.00 S +ATOM 28 CE MET A 2 12.124 2.487 -2.341 1.00 0.00 C +ATOM 29 HE1 MET A 2 12.377 2.005 -1.397 1.00 0.00 H +ATOM 30 HE2 MET A 2 12.688 2.021 -3.149 1.00 0.00 H +ATOM 31 HE3 MET A 2 12.377 3.546 -2.287 1.00 0.00 H +ATOM 32 C MET A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 33 O MET A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 34 OXT MET A 2 9.440 5.323 0.068 1.00 0.00 O +TER 35 MET A 2 +ENDMDL +END diff --git a/2AA-1-big/val/TP-traj-arrays.npz b/2AA-1-big/val/TP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6a1f6f4219e83596a13781657aea9235597e0597 --- /dev/null +++ b/2AA-1-big/val/TP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f1e0b631a7f3b446952235ed9583a26a8159ad9fcb6a0349b8d784d642bce2dd +size 11251896 diff --git a/2AA-1-big/val/TP-traj-state0.pdb b/2AA-1-big/val/TP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..891e2ca9dbc3f74b81c3bd30f46075ea4a5eada9 --- /dev/null +++ b/2AA-1-big/val/TP-traj-state0.pdb @@ -0,0 +1,35 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.688 1.448 -1.019 1.00 0.00 H +ATOM 3 H3 THR A 1 2.526 1.109 0.790 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 19 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 20 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 21 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 22 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 23 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 24 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 25 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 26 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 27 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 28 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 29 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 30 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 31 OXT PRO A 2 9.443 3.182 1.321 1.00 0.00 O +TER 32 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/val/TR-traj-arrays.npz b/2AA-1-big/val/TR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2347317572da10f3e92b7bffe21ba45159484c96 --- /dev/null +++ b/2AA-1-big/val/TR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:93a52d521ac6d6246221e88612ab2d508b8a9273b2164fa542623fbd409da5a2 +size 14779896 diff --git a/2AA-1-big/val/TR-traj-state0.pdb b/2AA-1-big/val/TR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e588ec43a1d567c4863b2fa2d1726c1e794ad7a6 --- /dev/null +++ b/2AA-1-big/val/TR-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.530 1.112 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.682 1.452 -1.015 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N ARG A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H ARG A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA ARG A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA ARG A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB ARG A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 ARG A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 ARG A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG ARG A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 25 HG2 ARG A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 26 HG3 ARG A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 27 CD ARG A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 28 HD2 ARG A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 29 HD3 ARG A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 30 NE ARG A 2 11.742 2.439 -2.424 1.00 0.00 N +ATOM 31 HE ARG A 2 12.223 2.883 -1.655 1.00 0.00 H +ATOM 32 CZ ARG A 2 12.469 1.882 -3.389 1.00 0.00 C +ATOM 33 NH1 ARG A 2 11.909 1.279 -4.434 1.00 0.00 N +ATOM 34 HH11 ARG A 2 10.902 1.235 -4.509 1.00 0.00 H +ATOM 35 HH12 ARG A 2 12.492 0.866 -5.148 1.00 0.00 H +ATOM 36 NH2 ARG A 2 13.793 1.941 -3.287 1.00 0.00 N +ATOM 37 HH21 ARG A 2 14.215 2.400 -2.492 1.00 0.00 H +ATOM 38 HH22 ARG A 2 14.371 1.527 -4.004 1.00 0.00 H +ATOM 39 C ARG A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O ARG A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT ARG A 2 9.439 5.324 0.074 1.00 0.00 O +TER 42 ARG A 2 +ENDMDL +END diff --git a/2AA-1-big/val/TS-traj-arrays.npz b/2AA-1-big/val/TS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e9d070fa5535f5bb05569181628bed1b692f6319 --- /dev/null +++ b/2AA-1-big/val/TS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:68620fb318c409276e0bbe75072b0eeffe92b731c8996346c636eb54cd0ffead +size 10193496 diff --git a/2AA-1-big/val/TS-traj-state0.pdb b/2AA-1-big/val/TS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dcd22f1b74416f1a90eaaeda9a573c7a0070fc9f --- /dev/null +++ b/2AA-1-big/val/TS-traj-state0.pdb @@ -0,0 +1,32 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.685 1.453 -1.017 1.00 0.00 H +ATOM 3 H3 THR A 1 2.531 1.111 0.794 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 25 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 26 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 27 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 28 OXT SER A 2 9.441 5.321 0.058 1.00 0.00 O +TER 29 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/val/TW-traj-arrays.npz b/2AA-1-big/val/TW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..28d1001894e26ae08f0c70f3a4c4f4279ce4c12b --- /dev/null +++ b/2AA-1-big/val/TW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:df2840273c9c74ff656dfa5769df5bb508c0e7b6dd3697f886ff14f71f3ca3f5 +size 14779896 diff --git a/2AA-1-big/val/TW-traj-state0.pdb b/2AA-1-big/val/TW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d699342848bf65e2ac3446726eb4cf6c82166fd4 --- /dev/null +++ b/2AA-1-big/val/TW-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.533 1.115 0.799 1.00 0.00 H +ATOM 3 H3 THR A 1 2.680 1.450 -1.014 1.00 0.00 H +ATOM 4 H THR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA THR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA THR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB THR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB THR A 1 4.075 4.623 1.206 1.00 0.00 H +ATOM 9 CG2 THR A 1 2.066 3.859 1.244 1.00 0.00 C +ATOM 10 HG21 THR A 1 1.567 2.891 1.271 1.00 0.00 H +ATOM 11 HG22 THR A 1 1.784 4.437 2.125 1.00 0.00 H +ATOM 12 HG23 THR A 1 1.765 4.398 0.346 1.00 0.00 H +ATOM 13 OG1 THR A 1 3.972 2.947 2.411 1.00 0.00 O +ATOM 14 HG1 THR A 1 3.724 3.456 3.187 1.00 0.00 H +ATOM 15 C THR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 16 O THR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 17 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 18 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 19 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 20 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 21 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 22 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 23 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 24 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 25 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 26 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 27 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 28 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 29 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 30 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 31 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 32 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 33 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 34 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 35 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 36 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 37 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 38 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 39 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT TRP A 2 9.435 5.327 0.043 1.00 0.00 O +TER 42 TRP A 2 +ENDMDL +END diff --git a/2AA-1-big/val/VF-traj-arrays.npz b/2AA-1-big/val/VF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6e70f9f4b87a9695a9cb4b7cf2ba20a04c400f18 --- /dev/null +++ b/2AA-1-big/val/VF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1cfadf45c8442aac1304a39b1e3c502a7ae069f9533e523bec7ebfb367e13e7d +size 14074296 diff --git a/2AA-1-big/val/VF-traj-state0.pdb b/2AA-1-big/val/VF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c5d6870dbd14c1f1b142cbb06661f6b349ce5db1 --- /dev/null +++ b/2AA-1-big/val/VF-traj-state0.pdb @@ -0,0 +1,43 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.337 1.275 0.630 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.785 1.462 -1.077 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PHE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H PHE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA PHE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA PHE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB PHE A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 PHE A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 PHE A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG PHE A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 27 CD1 PHE A 2 10.311 2.447 -2.410 1.00 0.00 C +ATOM 28 HD1 PHE A 2 9.703 1.995 -3.193 1.00 0.00 H +ATOM 29 CE1 PHE A 2 11.708 2.400 -2.492 1.00 0.00 C +ATOM 30 HE1 PHE A 2 12.188 1.910 -3.340 1.00 0.00 H +ATOM 31 CZ PHE A 2 12.489 2.981 -1.486 1.00 0.00 C +ATOM 32 HZ PHE A 2 13.576 2.944 -1.550 1.00 0.00 H +ATOM 33 CE2 PHE A 2 11.873 3.609 -0.397 1.00 0.00 C +ATOM 34 HE2 PHE A 2 12.481 4.062 0.386 1.00 0.00 H +ATOM 35 CD2 PHE A 2 10.476 3.657 -0.315 1.00 0.00 C +ATOM 36 HD2 PHE A 2 9.997 4.146 0.533 1.00 0.00 H +ATOM 37 C PHE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 38 O PHE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 39 OXT PHE A 2 9.436 5.330 0.085 1.00 0.00 O +TER 40 PHE A 2 +ENDMDL +END diff --git a/2AA-1-big/val/VG-traj-arrays.npz b/2AA-1-big/val/VG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..35ae2a6d1bf6ee7aa286266b7d098b0b4b9a1c91 --- /dev/null +++ b/2AA-1-big/val/VG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4f6cc85df9141f0a98fe09a7a76f4460854cb9233be45754f8d214489777fdad +size 9487896 diff --git a/2AA-1-big/val/VG-traj-state0.pdb b/2AA-1-big/val/VG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3d6514a983e1d9c4ad51b3ac8827b9f945737919 --- /dev/null +++ b/2AA-1-big/val/VG-traj-state0.pdb @@ -0,0 +1,30 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.791 1.460 -1.080 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.274 0.627 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLY A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLY A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLY A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA2 GLY A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 HA3 GLY A 2 8.004 3.325 -0.890 1.00 0.00 H +ATOM 24 C GLY A 2 8.171 5.265 0.000 1.00 0.00 C +ATOM 25 O GLY A 2 7.395 6.219 0.000 1.00 0.00 O +ATOM 26 OXT GLY A 2 9.425 5.312 -0.007 1.00 0.00 O +TER 27 GLY A 2 +ENDMDL +END diff --git a/2AA-1-big/val/VI-traj-arrays.npz b/2AA-1-big/val/VI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..aa9a8bb86bd943beae44d9690b14e4e3ff41fad0 --- /dev/null +++ b/2AA-1-big/val/VI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:afbddb3b11d723ba4269de388c14c214bf94bc2373de3353f4d71a1033cc453e +size 13721496 diff --git a/2AA-1-big/val/VI-traj-state0.pdb b/2AA-1-big/val/VI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5edc67f190e709451cf408355ee2a0a1148e3464 --- /dev/null +++ b/2AA-1-big/val/VI-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.777 1.460 -1.074 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.339 1.274 0.635 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N ILE A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H ILE A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA ILE A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA ILE A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB ILE A 2 8.148 3.120 -1.245 1.00 0.00 C +ATOM 24 HB ILE A 2 7.785 2.092 -1.246 1.00 0.00 H +ATOM 25 CG2 ILE A 2 7.640 3.839 -2.490 1.00 0.00 C +ATOM 26 HG21 ILE A 2 8.003 4.866 -2.491 1.00 0.00 H +ATOM 27 HG22 ILE A 2 8.003 3.325 -3.381 1.00 0.00 H +ATOM 28 HG23 ILE A 2 6.550 3.839 -2.491 1.00 0.00 H +ATOM 29 CG1 ILE A 2 9.673 3.120 -1.245 1.00 0.00 C +ATOM 30 HG12 ILE A 2 10.037 4.147 -1.245 1.00 0.00 H +ATOM 31 HG13 ILE A 2 10.037 2.606 -0.355 1.00 0.00 H +ATOM 32 CD1 ILE A 2 10.182 2.401 -2.490 1.00 0.00 C +ATOM 33 HD11 ILE A 2 9.819 2.914 -3.381 1.00 0.00 H +ATOM 34 HD12 ILE A 2 11.272 2.401 -2.491 1.00 0.00 H +ATOM 35 HD13 ILE A 2 9.819 1.373 -2.491 1.00 0.00 H +ATOM 36 C ILE A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O ILE A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT ILE A 2 9.440 5.328 0.075 1.00 0.00 O +TER 39 ILE A 2 +ENDMDL +END diff --git a/2AA-1-big/val/VL-traj-arrays.npz b/2AA-1-big/val/VL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..250e7cdb38a3828fcdc3dca99ddcad70d5d89cf1 --- /dev/null +++ b/2AA-1-big/val/VL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d4d11455d5f14494fec45c8636026541c3f146b03379c69e4b178eec7756fa7c +size 13721496 diff --git a/2AA-1-big/val/VL-traj-state0.pdb b/2AA-1-big/val/VL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ef662cd538296bc49062a1575bcdfa4d214dda94 --- /dev/null +++ b/2AA-1-big/val/VL-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.782 1.461 -1.076 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.274 0.631 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N LEU A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H LEU A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA LEU A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA LEU A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB LEU A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 LEU A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 LEU A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG LEU A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG LEU A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 CD1 LEU A 2 10.201 2.437 0.063 1.00 0.00 C +ATOM 29 HD11 LEU A 2 9.853 1.404 0.055 1.00 0.00 H +ATOM 30 HD12 LEU A 2 11.291 2.452 0.090 1.00 0.00 H +ATOM 31 HD13 LEU A 2 9.809 2.945 0.944 1.00 0.00 H +ATOM 32 CD2 LEU A 2 10.262 2.438 -2.427 1.00 0.00 C +ATOM 33 HD21 LEU A 2 9.914 2.946 -3.326 1.00 0.00 H +ATOM 34 HD22 LEU A 2 11.352 2.453 -2.400 1.00 0.00 H +ATOM 35 HD23 LEU A 2 9.914 1.405 -2.436 1.00 0.00 H +ATOM 36 C LEU A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O LEU A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT LEU A 2 9.439 5.337 0.061 1.00 0.00 O +TER 39 LEU A 2 +ENDMDL +END diff --git a/2AA-1-big/val/VP-traj-arrays.npz b/2AA-1-big/val/VP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c73ba0543aa0ae308737f855b76f6f08659d620f --- /dev/null +++ b/2AA-1-big/val/VP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:620bd349c9078d1636a3e49bec57c9d1e64e5f6f79ec4e044b8fc0eb379545af +size 11957496 diff --git a/2AA-1-big/val/VP-traj-state0.pdb b/2AA-1-big/val/VP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4dfce235edc3229c495dcc555700b3a2f5d1140f --- /dev/null +++ b/2AA-1-big/val/VP-traj-state0.pdb @@ -0,0 +1,37 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.787 1.456 -1.078 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.334 1.277 0.627 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N PRO A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 CD PRO A 2 5.547 5.147 0.000 1.00 0.00 C +ATOM 21 HD2 PRO A 2 5.240 5.401 1.014 1.00 0.00 H +ATOM 22 HD3 PRO A 2 4.672 5.121 -0.649 1.00 0.00 H +ATOM 23 CG PRO A 2 6.620 6.056 -0.522 1.00 0.00 C +ATOM 24 HG2 PRO A 2 6.576 7.003 0.016 1.00 0.00 H +ATOM 25 HG3 PRO A 2 6.470 6.237 -1.586 1.00 0.00 H +ATOM 26 CB PRO A 2 7.927 5.342 -0.276 1.00 0.00 C +ATOM 27 HB2 PRO A 2 8.424 5.789 0.586 1.00 0.00 H +ATOM 28 HB3 PRO A 2 8.564 5.445 -1.155 1.00 0.00 H +ATOM 29 CA PRO A 2 7.642 3.839 0.000 1.00 0.00 C +ATOM 30 HA PRO A 2 8.040 3.343 -0.886 1.00 0.00 H +ATOM 31 C PRO A 2 8.189 3.161 1.248 1.00 0.00 C +ATOM 32 O PRO A 2 7.426 2.647 2.064 1.00 0.00 O +ATOM 33 OXT PRO A 2 9.443 3.180 1.320 1.00 0.00 O +TER 34 PRO A 2 +ENDMDL +END diff --git a/2AA-1-big/val/VQ-traj-arrays.npz b/2AA-1-big/val/VQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cb222556ac4236355371271e05ddaef6aea8a918 --- /dev/null +++ b/2AA-1-big/val/VQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5c9e7ce6495539dd42528cf151f5281d8b6b2ad20355c55b743b55a6fde1ac9f +size 13015896 diff --git a/2AA-1-big/val/VQ-traj-state0.pdb b/2AA-1-big/val/VQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1a120b02b15871be731762523263932fcaf3705b --- /dev/null +++ b/2AA-1-big/val/VQ-traj-state0.pdb @@ -0,0 +1,40 @@ +MODEL 0 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.785 1.461 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.274 0.631 1.00 0.00 H +ATOM 4 H VAL A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA VAL A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA VAL A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB VAL A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB VAL A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 CG1 VAL A 1 3.998 2.900 2.490 1.00 0.00 C +ATOM 10 HG11 VAL A 1 5.078 2.753 2.481 1.00 0.00 H +ATOM 11 HG12 VAL A 1 3.717 3.478 3.371 1.00 0.00 H +ATOM 12 HG13 VAL A 1 3.500 1.931 2.517 1.00 0.00 H +ATOM 13 CG2 VAL A 1 4.274 5.010 1.195 1.00 0.00 C +ATOM 14 HG21 VAL A 1 3.974 5.548 0.296 1.00 0.00 H +ATOM 15 HG22 VAL A 1 3.994 5.588 2.075 1.00 0.00 H +ATOM 16 HG23 VAL A 1 5.354 4.863 1.186 1.00 0.00 H +ATOM 17 C VAL A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 18 O VAL A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 19 N GLN A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 20 H GLN A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 21 CA GLN A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 22 HA GLN A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 23 CB GLN A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 24 HB2 GLN A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 25 HB3 GLN A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 26 CG GLN A 2 9.713 3.149 -1.195 1.00 0.00 C +ATOM 27 HG2 GLN A 2 10.062 4.181 -1.186 1.00 0.00 H +ATOM 28 HG3 GLN A 2 10.062 2.640 -0.296 1.00 0.00 H +ATOM 29 CD GLN A 2 10.301 2.447 -2.410 1.00 0.00 C +ATOM 30 OE1 GLN A 2 9.566 1.955 -3.263 1.00 0.00 O +ATOM 31 NE2 GLN A 2 11.633 2.402 -2.488 1.00 0.00 N +ATOM 32 HE21 GLN A 2 12.075 1.948 -3.275 1.00 0.00 H +ATOM 33 HE22 GLN A 2 12.193 2.822 -1.760 1.00 0.00 H +ATOM 34 C GLN A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 35 O GLN A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 36 OXT GLN A 2 9.440 5.326 0.071 1.00 0.00 O +TER 37 GLN A 2 +ENDMDL +END diff --git a/2AA-1-big/val/WC-traj-arrays.npz b/2AA-1-big/val/WC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f0c7aac670c921919b64261e53cdf7c17cdb9c11 --- /dev/null +++ b/2AA-1-big/val/WC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8c12e4c9b867bfd29135860bc93ed1472cec3fc523b53c489e80c8e04f96391d +size 13721496 diff --git a/2AA-1-big/val/WC-traj-state0.pdb b/2AA-1-big/val/WC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5c30817c2c78025769619d8ba76e503eee0accb3 --- /dev/null +++ b/2AA-1-big/val/WC-traj-state0.pdb @@ -0,0 +1,42 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.633 1.437 -0.980 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.498 1.306 0.841 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N CYS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H CYS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA CYS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA CYS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB CYS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 CYS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 CYS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 SG CYS A 2 9.992 3.050 -1.366 1.00 0.00 S +ATOM 35 HG CYS A 2 10.018 2.385 -2.518 1.00 0.00 H +ATOM 36 C CYS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 37 O CYS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 38 OXT CYS A 2 9.444 5.311 0.056 1.00 0.00 O +TER 39 CYS A 2 +ENDMDL +END diff --git a/2AA-1-big/val/WH-traj-arrays.npz b/2AA-1-big/val/WH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..75219bdac34748d6cdb08124792167a458820b6b --- /dev/null +++ b/2AA-1-big/val/WH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c835b768389b9d7d045c2f94fc171ae11c1c12b7f6adcbdb26edb74da9d5a962 +size 15838296 diff --git a/2AA-1-big/val/WH-traj-state0.pdb b/2AA-1-big/val/WH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c5b8a439beb2c960e516a3b3d6d1963c876e36e4 --- /dev/null +++ b/2AA-1-big/val/WH-traj-state0.pdb @@ -0,0 +1,48 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.633 1.436 -0.980 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.501 1.306 0.844 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N HIS A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H HIS A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA HIS A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA HIS A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB HIS A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 HIS A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 HIS A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG HIS A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 35 ND1 HIS A 2 10.350 2.463 -2.383 1.00 0.00 N +ATOM 36 CE1 HIS A 2 11.650 2.579 -2.183 1.00 0.00 C +ATOM 37 HE1 HIS A 2 12.352 2.162 -2.905 1.00 0.00 H +ATOM 38 NE2 HIS A 2 11.852 3.226 -1.062 1.00 0.00 N +ATOM 39 HE2 HIS A 2 12.759 3.448 -0.677 1.00 0.00 H +ATOM 40 CD2 HIS A 2 10.662 3.554 -0.492 1.00 0.00 C +ATOM 41 HD2 HIS A 2 10.641 4.099 0.451 1.00 0.00 H +ATOM 42 C HIS A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 43 O HIS A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 44 OXT HIS A 2 9.472 5.220 0.083 1.00 0.00 O +TER 45 HIS A 2 +ENDMDL +END diff --git a/2AA-1-big/val/WT-traj-arrays.npz b/2AA-1-big/val/WT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fa4c3d32768abe3f6546f7ba2e27623fa6be7d54 --- /dev/null +++ b/2AA-1-big/val/WT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ab0b9012991c1a5ae7116a98807df4fde69a10eff84b650175039e2282b788f1 +size 14779896 diff --git a/2AA-1-big/val/WT-traj-state0.pdb b/2AA-1-big/val/WT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cf712eac1ce5d5984e6184881cc9fe6dbeca3103 --- /dev/null +++ b/2AA-1-big/val/WT-traj-state0.pdb @@ -0,0 +1,45 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.506 1.303 0.848 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.620 1.438 -0.971 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N THR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H THR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA THR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA THR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB THR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB THR A 2 9.279 3.142 -1.206 1.00 0.00 H +ATOM 33 CG2 THR A 2 7.701 1.682 -1.244 1.00 0.00 C +ATOM 34 HG21 THR A 2 6.612 1.666 -1.271 1.00 0.00 H +ATOM 35 HG22 THR A 2 8.093 1.173 -2.125 1.00 0.00 H +ATOM 36 HG23 THR A 2 8.050 1.173 -0.346 1.00 0.00 H +ATOM 37 OG1 THR A 2 7.732 3.795 -2.411 1.00 0.00 O +ATOM 38 HG1 THR A 2 8.077 3.347 -3.187 1.00 0.00 H +ATOM 39 C THR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 40 O THR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 41 OXT THR A 2 9.446 5.311 0.045 1.00 0.00 O +TER 42 THR A 2 +ENDMDL +END diff --git a/2AA-1-big/val/WY-traj-arrays.npz b/2AA-1-big/val/WY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..85198f8dc102905b02c35f930ae50b8be6902a75 --- /dev/null +++ b/2AA-1-big/val/WY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9134e4966bcf0fa6ccd702c81fe6821d632acebba73a8e67eef6a23bb851eb9c +size 17249496 diff --git a/2AA-1-big/val/WY-traj-state0.pdb b/2AA-1-big/val/WY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6004046e248566e405d2753bb8fa131a8fd4e0ad --- /dev/null +++ b/2AA-1-big/val/WY-traj-state0.pdb @@ -0,0 +1,52 @@ +MODEL 0 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.633 1.430 -0.978 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.508 1.319 0.852 1.00 0.00 H +ATOM 4 H TRP A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TRP A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TRP A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TRP A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TRP A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TRP A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TRP A 1 4.201 5.026 1.321 1.00 0.00 C +ATOM 11 CD1 TRP A 1 4.023 5.931 2.293 1.00 0.00 C +ATOM 12 HD1 TRP A 1 3.369 5.705 3.135 1.00 0.00 H +ATOM 13 NE1 TRP A 1 4.812 7.074 1.950 1.00 0.00 N +ATOM 14 HE1 TRP A 1 4.883 7.922 2.493 1.00 0.00 H +ATOM 15 CE2 TRP A 1 5.427 6.842 0.817 1.00 0.00 C +ATOM 16 CZ2 TRP A 1 6.297 7.689 0.120 1.00 0.00 C +ATOM 17 HZ2 TRP A 1 6.531 8.677 0.517 1.00 0.00 H +ATOM 18 CH2 TRP A 1 6.814 7.187 -1.069 1.00 0.00 C +ATOM 19 HH2 TRP A 1 7.498 7.792 -1.664 1.00 0.00 H +ATOM 20 CZ3 TRP A 1 6.483 5.953 -1.505 1.00 0.00 C +ATOM 21 HZ3 TRP A 1 6.898 5.576 -2.440 1.00 0.00 H +ATOM 22 CE3 TRP A 1 5.604 5.117 -0.786 1.00 0.00 C +ATOM 23 HE3 TRP A 1 5.359 4.127 -1.168 1.00 0.00 H +ATOM 24 CD2 TRP A 1 5.083 5.623 0.412 1.00 0.00 C +ATOM 25 C TRP A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 26 O TRP A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 27 N TYR A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 28 H TYR A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 29 CA TYR A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 30 HA TYR A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 31 CB TYR A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 32 HB2 TYR A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 33 HB3 TYR A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 34 CG TYR A 2 9.698 3.149 -1.195 1.00 0.00 C +ATOM 35 CD1 TYR A 2 10.433 2.553 -2.227 1.00 0.00 C +ATOM 36 HD1 TYR A 2 9.915 2.073 -3.058 1.00 0.00 H +ATOM 37 CE1 TYR A 2 11.832 2.573 -2.193 1.00 0.00 C +ATOM 38 HE1 TYR A 2 12.404 2.109 -2.997 1.00 0.00 H +ATOM 39 CZ TYR A 2 12.497 3.189 -1.126 1.00 0.00 C +ATOM 40 OH TYR A 2 13.857 3.208 -1.092 1.00 0.00 O +ATOM 41 HH TYR A 2 14.257 2.772 -1.848 1.00 0.00 H +ATOM 42 CE2 TYR A 2 11.763 3.785 -0.094 1.00 0.00 C +ATOM 43 HE2 TYR A 2 12.281 4.264 0.737 1.00 0.00 H +ATOM 44 CD2 TYR A 2 10.364 3.765 -0.128 1.00 0.00 C +ATOM 45 HD2 TYR A 2 9.792 4.229 0.676 1.00 0.00 H +ATOM 46 C TYR A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 47 O TYR A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 48 OXT TYR A 2 9.472 5.226 0.073 1.00 0.00 O +TER 49 TYR A 2 +ENDMDL +END diff --git a/2AA-1-big/val/YS-traj-arrays.npz b/2AA-1-big/val/YS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..185cc9190e2dac006af7935caa822f9ba80e7155 --- /dev/null +++ b/2AA-1-big/val/YS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9700af569214059cbcdd58dada0ea173f56d524f1e87aa0ab9dcdd92526c22ee +size 12663096 diff --git a/2AA-1-big/val/YS-traj-state0.pdb b/2AA-1-big/val/YS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..69a224166d303c3aa7980bfc779d0f343cbd69d5 --- /dev/null +++ b/2AA-1-big/val/YS-traj-state0.pdb @@ -0,0 +1,39 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.497 1.307 0.839 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.638 1.439 -0.984 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N SER A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H SER A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA SER A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA SER A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB SER A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 SER A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 SER A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 OG SER A 2 9.618 3.148 -1.197 1.00 0.00 O +ATOM 32 HG SER A 2 9.964 2.700 -1.973 1.00 0.00 H +ATOM 33 C SER A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 34 O SER A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 35 OXT SER A 2 9.444 5.318 0.014 1.00 0.00 O +TER 36 SER A 2 +ENDMDL +END diff --git a/2AA-1-big/val/YW-traj-arrays.npz b/2AA-1-big/val/YW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cc64eeb497e8849c3dd4cb8a79b6e90984efe917 --- /dev/null +++ b/2AA-1-big/val/YW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7aaa54178ecc80209703436052a106c06bfa9545d782915e271bacfb4c783d47 +size 17249496 diff --git a/2AA-1-big/val/YW-traj-state0.pdb b/2AA-1-big/val/YW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..771d1919b30485bdb53265290d65e86db52bee09 --- /dev/null +++ b/2AA-1-big/val/YW-traj-state0.pdb @@ -0,0 +1,52 @@ +MODEL 0 +ATOM 1 N TYR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TYR A 1 2.501 1.309 0.844 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.638 1.439 -0.983 1.00 0.00 H +ATOM 4 H TYR A 1 3.909 0.724 0.000 1.00 0.00 H +ATOM 5 CA TYR A 1 3.970 2.846 0.000 1.00 0.00 C +ATOM 6 HA TYR A 1 3.672 3.400 -0.890 1.00 0.00 H +ATOM 7 CB TYR A 1 3.577 3.654 1.232 1.00 0.00 C +ATOM 8 HB2 TYR A 1 2.497 3.801 1.241 1.00 0.00 H +ATOM 9 HB3 TYR A 1 3.877 3.116 2.131 1.00 0.00 H +ATOM 10 CG TYR A 1 4.267 4.996 1.195 1.00 0.00 C +ATOM 11 CD1 TYR A 1 4.060 5.919 2.227 1.00 0.00 C +ATOM 12 HD1 TYR A 1 3.400 5.668 3.058 1.00 0.00 H +ATOM 13 CE1 TYR A 1 4.700 7.164 2.193 1.00 0.00 C +ATOM 14 HE1 TYR A 1 4.539 7.882 2.997 1.00 0.00 H +ATOM 15 CZ TYR A 1 5.547 7.486 1.126 1.00 0.00 C +ATOM 16 OH TYR A 1 6.169 8.695 1.092 1.00 0.00 O +ATOM 17 HH TYR A 1 5.956 9.247 1.848 1.00 0.00 H +ATOM 18 CE2 TYR A 1 5.755 6.563 0.094 1.00 0.00 C +ATOM 19 HE2 TYR A 1 6.415 6.814 -0.737 1.00 0.00 H +ATOM 20 CD2 TYR A 1 5.115 5.318 0.128 1.00 0.00 C +ATOM 21 HD2 TYR A 1 5.276 4.600 -0.676 1.00 0.00 H +ATOM 22 C TYR A 1 5.486 2.705 0.000 1.00 0.00 C +ATOM 23 O TYR A 1 6.009 1.593 0.000 1.00 0.00 O +ATOM 24 N TRP A 2 6.191 3.839 0.000 1.00 0.00 N +ATOM 25 H TRP A 2 5.715 4.730 0.000 1.00 0.00 H +ATOM 26 CA TRP A 2 7.640 3.839 0.000 1.00 0.00 C +ATOM 27 HA TRP A 2 8.004 3.325 0.890 1.00 0.00 H +ATOM 28 CB TRP A 2 8.189 3.127 -1.232 1.00 0.00 C +ATOM 29 HB2 TRP A 2 7.841 2.094 -1.241 1.00 0.00 H +ATOM 30 HB3 TRP A 2 7.841 3.636 -2.131 1.00 0.00 H +ATOM 31 CG TRP A 2 9.696 3.076 -1.321 1.00 0.00 C +ATOM 32 CD1 TRP A 2 10.427 2.515 -2.293 1.00 0.00 C +ATOM 33 HD1 TRP A 2 9.934 2.029 -3.135 1.00 0.00 H +ATOM 34 NE1 TRP A 2 11.801 2.713 -1.950 1.00 0.00 N +ATOM 35 HE1 TRP A 2 12.593 2.399 -2.493 1.00 0.00 H +ATOM 36 CE2 TRP A 2 11.867 3.367 -0.817 1.00 0.00 C +ATOM 37 CZ2 TRP A 2 13.013 3.770 -0.120 1.00 0.00 C +ATOM 38 HZ2 TRP A 2 14.002 3.540 -0.517 1.00 0.00 H +ATOM 39 CH2 TRP A 2 12.793 4.456 1.069 1.00 0.00 C +ATOM 40 HH2 TRP A 2 13.639 4.799 1.664 1.00 0.00 H +ATOM 41 CZ3 TRP A 2 11.540 4.708 1.505 1.00 0.00 C +ATOM 42 HZ3 TRP A 2 11.387 5.247 2.440 1.00 0.00 H +ATOM 43 CE3 TRP A 2 10.401 4.292 0.786 1.00 0.00 C +ATOM 44 HE3 TRP A 2 9.405 4.513 1.168 1.00 0.00 H +ATOM 45 CD2 TRP A 2 10.623 3.601 -0.412 1.00 0.00 C +ATOM 46 C TRP A 2 8.188 5.259 0.000 1.00 0.00 C +ATOM 47 O TRP A 2 7.425 6.222 0.000 1.00 0.00 O +ATOM 48 OXT TRP A 2 9.466 5.226 -0.009 1.00 0.00 O +TER 49 TRP A 2 +ENDMDL +END