diff --git a/.gitattributes b/.gitattributes index 28df5f900b358436f0267334b3e3e9af33f917ba..dd634c7a2a7b9b96f6f05317038913138c85968f 100644 --- a/.gitattributes +++ b/.gitattributes @@ -53,3 +53,4 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text *.jpg filter=lfs diff=lfs merge=lfs -text *.jpeg filter=lfs diff=lfs merge=lfs -text *.webp filter=lfs diff=lfs merge=lfs -text +4AA-huge/val/LIGY-traj.chk-sim.pickle.gz.old filter=lfs diff=lfs merge=lfs -text diff --git a/4AA-huge/README.md b/4AA-huge/README.md new file mode 100644 index 0000000000000000000000000000000000000000..6ba8db3da46d918ed7202adf68f0a8c31085e9c8 --- /dev/null +++ b/4AA-huge/README.md @@ -0,0 +1,55 @@ +# 4AA-huge "Four Amino Acid" data set, tetrapeptides + +This folder contains a data set of all-atom molecular dynamics trajectories for +tetrapeptides, i.e. small proteins composed of four amino acids. +The data set contains mostly validation and test trajectories as it was mostly + used to validation and test purposes. +The training trajectories used are usually shorter. +Each peptide is simulated for 1 micros second using classical molecular dynamics and the +water is simulated using an implicit water model. + +For each trajectory two files are available: + +* `protein-state0.pdb`: contains the topology and initial 3D XYZ coordinates. +* `protein-arrays.npz`: contains trajectory information. +* `protein-time.npy`: contains the wall-clock simulation time. + +## NPZ Information + +Each NPZ file contains detailed information for a subset of simulation steps. +There are T such frames and each NPZ file contains the following arrays: + +* 'step': `(T,)` array, Md step number. +* '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. For all included PDB files, perform a molecular + dynamics simulation: + + a.) Use OpenMM with the AMBER14 force field and implicit water (`preset=amber14-implicit`).` + + b.) Perform an energy minimization (relaxation) from the initial PDB + configuration. + + c.) Use a Langevin integrator at temperature T=310K, friction=0.3/ps, + timestep=0.5fs for 2e6 steps to equilibriate ("burn-in phase"). + + d.) Use a Langevin integrator at temperature T=310K, friction=0.3/ps, + timestep=0.5fs for 5e5 steps to sample a trajectory ("sample phase"). + +2. Save trajectory information every 1,000 steps (0.5ps) to an `arrays.npz` + file. + + +## Credit and Authors + +This dataset was created in Oktober 2022 as part of the Timewarp project + diff --git a/4AA-huge/test/AAEW-traj-arrays.npz b/4AA-huge/test/AAEW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..809201c773ea5f99de90d620f84b4a348bffc401 --- /dev/null +++ b/4AA-huge/test/AAEW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:359068e0f64df3d08f7c0f9936d503f36cd52aa931e2a92b29254744012d671f +size 2077473197 diff --git a/4AA-huge/test/AAEW-traj-state0.pdb b/4AA-huge/test/AAEW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c3713b03f90f249c90a5c40aeb9d7f4ce1126c8e --- /dev/null +++ b/4AA-huge/test/AAEW-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.310 0.847 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.632 1.450 -0.980 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 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 29 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 30 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 31 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 32 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 33 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 34 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 35 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 36 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 46 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 47 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 48 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 49 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 50 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 51 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 52 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 53 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 54 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 55 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 56 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 57 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 58 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 59 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 60 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT TRP A 4 15.656 9.066 0.025 1.00 0.00 O +TER 63 TRP A 4 +END diff --git a/4AA-huge/test/AAEW-traj-time.npy b/4AA-huge/test/AAEW-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..f3e8603b499593bc53d3c1ab6d685f880b025445 --- /dev/null +++ b/4AA-huge/test/AAEW-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4917a2fa92a040f6bdc0aaecbb1b44b3683a643f4b08328c13381ea9c877b63f +size 136 diff --git a/4AA-huge/test/AEME-traj-arrays.npz b/4AA-huge/test/AEME-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..67bbc5a69e388517b3979fd7a6bf26604caa2db8 --- /dev/null +++ b/4AA-huge/test/AEME-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:25064be66cddd814a072a5394f279a1a47d0738b65fcb3c862564f4d3cb0d7e8 +size 2013754125 diff --git a/4AA-huge/test/AEME-traj-state0.pdb b/4AA-huge/test/AEME-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8ae0f17a4510f33bab47516a1da0f2c842506559 --- /dev/null +++ b/4AA-huge/test/AEME-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.496 1.307 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.642 1.448 -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 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 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 39 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 40 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 41 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 42 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 43 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 55 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 56 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 57 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 58 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT GLU A 4 15.666 9.052 0.048 1.00 0.00 O +TER 61 GLU A 4 +END diff --git a/4AA-huge/test/AEME-traj-time.npy b/4AA-huge/test/AEME-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..8ad532c531f40203d0c19e01a15d41dbbaa05d97 --- /dev/null +++ b/4AA-huge/test/AEME-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5fdd0ed690b040c416346ae8a0ce51671c48772f26f5cb2728b377994d05111a +size 136 diff --git a/4AA-huge/test/AEVI-traj-arrays.npz b/4AA-huge/test/AEVI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..84a2cfbaf463c8c9c7f30026904f3a2d97d6291a --- /dev/null +++ b/4AA-huge/test/AEVI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2e2ace3951437bfc4a79e684b578dbada4a48618fabb83807b6c0cd97926d8e5 +size 2115831113 diff --git a/4AA-huge/test/AEVI-traj-state0.pdb b/4AA-huge/test/AEVI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1cf95a53ebcbca7caace98df4658f8fe87d78893 --- /dev/null +++ b/4AA-huge/test/AEVI-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-19 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.477 1.310 0.820 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.661 1.447 -1.000 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 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 35 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 36 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 37 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 38 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 41 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 49 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 50 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 51 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 52 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 53 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 54 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 55 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 56 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 57 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 58 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 59 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 60 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 61 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ILE A 4 15.666 9.052 0.064 1.00 0.00 O +TER 64 ILE A 4 +END diff --git a/4AA-huge/test/AEVI-traj-time.npy b/4AA-huge/test/AEVI-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..7b6dd4f7bf3a63df429f805207b265698e9f787c --- /dev/null +++ b/4AA-huge/test/AEVI-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e6ec0126c42b3823d871da0f525ff5da21b5ee91c99e2b3d4c4a74126c992cda +size 136 diff --git a/4AA-huge/test/AGAK-2-traj-arrays.npz b/4AA-huge/test/AGAK-2-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fdc7939b0302b28f05e01c1b1baf60a0a4cc7005 --- /dev/null +++ b/4AA-huge/test/AGAK-2-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5a1e44f50bec1962dab90178e0923905b2df467d2195c3957fdb7df269cb05dc +size 1748792937 diff --git a/4AA-huge/test/AGAK-2-traj-state0.pdb b/4AA-huge/test/AGAK-2-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b7503a3515348554b8b519a5b35b7b566c191166 --- /dev/null +++ b/4AA-huge/test/AGAK-2-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.649 1.450 -0.992 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.491 1.309 0.834 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 N ALA A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 21 H ALA A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 22 CA ALA A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 23 HA ALA A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 24 CB ALA A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 28 C ALA A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 29 O ALA A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 30 N LYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 31 H LYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 32 CA LYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 33 HA LYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 34 CB LYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 35 HB2 LYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 36 HB3 LYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 37 CG LYS A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 38 HG2 LYS A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 39 HG3 LYS A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 40 CD LYS A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 41 HD2 LYS A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 42 HD3 LYS A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 43 CE LYS A 4 17.947 6.424 -2.389 1.00 0.00 C +ATOM 44 HE2 LYS A 4 18.283 7.461 -2.380 1.00 0.00 H +ATOM 45 HE3 LYS A 4 18.302 5.920 -1.491 1.00 0.00 H +ATOM 46 NZ LYS A 4 18.484 5.745 -3.577 1.00 0.00 N +ATOM 47 HZ1 LYS A 4 18.156 6.212 -4.410 1.00 0.00 H +ATOM 48 HZ2 LYS A 4 19.494 5.771 -3.552 1.00 0.00 H +ATOM 49 HZ3 LYS A 4 18.173 4.784 -3.585 1.00 0.00 H +ATOM 50 C LYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 51 O LYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 52 OXT LYS A 4 15.601 9.146 0.063 1.00 0.00 O +TER 53 LYS A 4 +END diff --git a/4AA-huge/test/AGAK-2-traj-time.npy b/4AA-huge/test/AGAK-2-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..d6a3bdf9d596cf9fd88cde129e6046bf7834d5e0 --- /dev/null +++ b/4AA-huge/test/AGAK-2-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aa9f521ef807d43b3fdd9fb8aec71b28f216c07f26925129b1cfe6de8ae56a1b +size 136 diff --git a/4AA-huge/test/AGAK-traj-arrays.npz b/4AA-huge/test/AGAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e1f1cd36954520397beb644327e6ff2b76479d6b --- /dev/null +++ b/4AA-huge/test/AGAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2269ce5686b9182759d518bac37bafdc9d0e37146f2d3abd258d9df1ccbb4f20 +size 1746636194 diff --git a/4AA-huge/test/AGAK-traj-state0.pdb b/4AA-huge/test/AGAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b6a34b0fa1c0b4fea712d9a67ff679cea4aada44 --- /dev/null +++ b/4AA-huge/test/AGAK-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.649 1.450 -0.992 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.491 1.309 0.834 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 N ALA A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 21 H ALA A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 22 CA ALA A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 23 HA ALA A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 24 CB ALA A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 25 HB1 ALA A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 26 HB2 ALA A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 27 HB3 ALA A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 28 C ALA A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 29 O ALA A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 30 N LYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 31 H LYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 32 CA LYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 33 HA LYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 34 CB LYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 35 HB2 LYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 36 HB3 LYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 37 CG LYS A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 38 HG2 LYS A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 39 HG3 LYS A 4 16.221 6.584 -0.296 1.00 0.00 H +ATOM 40 CD LYS A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 41 HD2 LYS A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 42 HD3 LYS A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 43 CE LYS A 4 17.947 6.424 -2.389 1.00 0.00 C +ATOM 44 HE2 LYS A 4 18.283 7.461 -2.380 1.00 0.00 H +ATOM 45 HE3 LYS A 4 18.302 5.920 -1.491 1.00 0.00 H +ATOM 46 NZ LYS A 4 18.484 5.745 -3.577 1.00 0.00 N +ATOM 47 HZ1 LYS A 4 18.156 6.212 -4.410 1.00 0.00 H +ATOM 48 HZ2 LYS A 4 19.494 5.771 -3.552 1.00 0.00 H +ATOM 49 HZ3 LYS A 4 18.173 4.784 -3.585 1.00 0.00 H +ATOM 50 C LYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 51 O LYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 52 OXT LYS A 4 15.601 9.146 0.063 1.00 0.00 O +TER 53 LYS A 4 +END diff --git a/4AA-huge/test/AGAK-traj-time.npy b/4AA-huge/test/AGAK-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..bd3e65705541405bb20005ce61e91a45ac5fd228 --- /dev/null +++ b/4AA-huge/test/AGAK-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:219ac29fa8a1115222e58078fa23a3b3f3e422023c1541196790e6bdc2854f7c +size 136 diff --git a/4AA-huge/test/ALQY-traj-arrays.npz b/4AA-huge/test/ALQY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..901d702af2c4fba63ac4fa06b63f3c1aa3dfed03 --- /dev/null +++ b/4AA-huge/test/ALQY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:27dfd61aac81a55cce6c54205e9b41dac8948192368c32fd4a2cbe1c6c9e7b70 +size 2346851670 diff --git a/4AA-huge/test/ALQY-traj-state0.pdb b/4AA-huge/test/ALQY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..676f2ab5d00431d39a386e02a5153a29925d15e0 --- /dev/null +++ b/4AA-huge/test/ALQY-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 1.311 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 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 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 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 43 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 44 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 45 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 46 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 47 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 57 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 58 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 59 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 60 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 61 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 62 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 63 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 64 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 65 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 66 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 67 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 68 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT TYR A 4 15.661 9.067 0.054 1.00 0.00 O +TER 71 TYR A 4 +END diff --git a/4AA-huge/test/ALQY-traj-time.npy b/4AA-huge/test/ALQY-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..387d2c42a50270798b366f5588f145d566f0b9af --- /dev/null +++ b/4AA-huge/test/ALQY-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:be15500b3363b6ff5503fc561808a2abb51e3e09fc694f246bee8ed0d3f07a0e +size 136 diff --git a/4AA-huge/test/ANFG-traj-arrays.npz b/4AA-huge/test/ANFG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..99abe3c41b00ccf545360dbe5e448f6432bdd14d --- /dev/null +++ b/4AA-huge/test/ANFG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:42e91342ba6fd7d74310293b1d2848c341864392df35097bd7c7e2a4153245ec +size 1814298184 diff --git a/4AA-huge/test/ANFG-traj-state0.pdb b/4AA-huge/test/ANFG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8c62de65a5e3243201d2cff8a70cfd2d25be4180 --- /dev/null +++ b/4AA-huge/test/ANFG-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.496 1.307 0.838 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 1.455 -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 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 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 35 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 36 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 37 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 38 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 39 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 40 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 41 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 42 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 43 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 44 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 45 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 52 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 53 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 54 OXT GLY A 4 15.647 9.043 -0.040 1.00 0.00 O +TER 55 GLY A 4 +END diff --git a/4AA-huge/test/ANFG-traj-time.npy b/4AA-huge/test/ANFG-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..9d4f3729e6b9d4c39e56afb6a9a51c19e71004b1 --- /dev/null +++ b/4AA-huge/test/ANFG-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:18945f4ccf27a2277a719d41d0b98c17db388da64e6a694a9e7e6293acf0ce14 +size 136 diff --git a/4AA-huge/test/ANYT-traj-arrays.npz b/4AA-huge/test/ANYT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ffe9626d4e3f86b0880a40118c193581d6508410 --- /dev/null +++ b/4AA-huge/test/ANYT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:17cd43407195adf0f771959bc03806c47aa2a2b6af00182636b2210ac11c37e0 +size 2080598549 diff --git a/4AA-huge/test/ANYT-traj-state0.pdb b/4AA-huge/test/ANYT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ed0efef98ef546b0837c1003c889b7037b17b4c7 --- /dev/null +++ b/4AA-huge/test/ANYT-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 1.311 0.839 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 1.446 -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 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 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 35 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 36 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 37 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 38 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 39 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 40 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 41 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 42 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 43 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 44 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 45 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 46 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 54 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 55 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 56 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 57 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 58 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 59 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 60 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT THR A 4 15.668 9.040 -0.005 1.00 0.00 O +TER 63 THR A 4 +END diff --git a/4AA-huge/test/ANYT-traj-time.npy b/4AA-huge/test/ANYT-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..03b198ec66f93b384b74609be429945511e93b92 --- /dev/null +++ b/4AA-huge/test/ANYT-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eda59d884e83c215031b18e6cade11b8115bea526c54fb4a82be07a223bc691f +size 136 diff --git a/4AA-huge/test/AVEK-traj-arrays.npz b/4AA-huge/test/AVEK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f0d4ace8a050511b94e2b1d70b70e57282f07661 --- /dev/null +++ b/4AA-huge/test/AVEK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a68587f371609115c41875a49d60993528af10f22250e4b63420bf97b7d79afe +size 2214289950 diff --git a/4AA-huge/test/AVEK-traj-state0.pdb b/4AA-huge/test/AVEK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..02d20d19bab2b056c24b211b02f2cf18a78da252 --- /dev/null +++ b/4AA-huge/test/AVEK-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.498 1.311 0.841 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.638 1.447 -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 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 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 37 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 38 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 39 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 40 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 41 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 42 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 54 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 56 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 57 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 58 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 59 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 60 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 61 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 62 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 63 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 64 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT LYS A 4 15.666 9.052 0.049 1.00 0.00 O +TER 67 LYS A 4 +END diff --git a/4AA-huge/test/AVEK-traj-time.npy b/4AA-huge/test/AVEK-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..42a24bfaade377357b49a3c906863012a9876cd1 --- /dev/null +++ b/4AA-huge/test/AVEK-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f588f2a487b0ac642e30104a5eb347ae012995ddba49928e95a3a25f1608e213 +size 136 diff --git a/4AA-huge/test/AWKC-traj-arrays.npz b/4AA-huge/test/AWKC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f10d0f8bd607bded10a761810e340048d58a0440 --- /dev/null +++ b/4AA-huge/test/AWKC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c910f60c0b143b10d0c1dc5bacb561ada507da858f51a2a86ca6c5983ace4026 +size 2348415205 diff --git a/4AA-huge/test/AWKC-traj-state0.pdb b/4AA-huge/test/AWKC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c86af997c243d830246ec67a1d7907fc4bb2caf7 --- /dev/null +++ b/4AA-huge/test/AWKC-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.496 1.320 0.842 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.642 1.447 -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 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 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 45 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 49 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 50 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 51 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 52 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 53 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 54 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 55 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 56 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 57 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 67 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 68 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT CYS A 4 15.666 9.047 0.027 1.00 0.00 O +TER 71 CYS A 4 +END diff --git a/4AA-huge/test/AWKC-traj-time.npy b/4AA-huge/test/AWKC-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..10af7560366b0baaf8fe8d969ab4d27594a43bb8 --- /dev/null +++ b/4AA-huge/test/AWKC-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5785e5c2e367b2de4514ddf3d2e6e61687a895f17553f6e57a4d8cf354f278e5 +size 136 diff --git a/4AA-huge/test/AYTG-traj-arrays.npz b/4AA-huge/test/AYTG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dfcb40db9c61cbea99284bf2f1cd830c48b4409a --- /dev/null +++ b/4AA-huge/test/AYTG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4c6bb93b9d9f767dcf4e16e756632e78f9a7d4a234bfc2e91fae53679a2b564a +size 1848159603 diff --git a/4AA-huge/test/AYTG-traj-state0.pdb b/4AA-huge/test/AYTG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..29034a89dce1cf92ec2087257b0354d195df3a46 --- /dev/null +++ b/4AA-huge/test/AYTG-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.632 1.445 -0.980 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.503 1.309 0.846 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 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 40 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 41 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 42 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 43 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 44 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 45 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 46 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 53 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 54 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 55 OXT GLY A 4 15.647 9.042 -0.001 1.00 0.00 O +TER 56 GLY A 4 +END diff --git a/4AA-huge/test/AYTG-traj-time.npy b/4AA-huge/test/AYTG-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..55ac7258f7a616f42e52b058b1dcebf153992ded --- /dev/null +++ b/4AA-huge/test/AYTG-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5adff7633e7c561d35e64606c385b3237573de383b52968b9132e20426a6af7f +size 136 diff --git a/4AA-huge/test/CHPR-traj-arrays.npz b/4AA-huge/test/CHPR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..84af9924fabf9dd13303d4fb36e45cf4a782a3a2 --- /dev/null +++ b/4AA-huge/test/CHPR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:985fa58e482b3b67a57e1bbcff94d35aa61b57d72846850256abdf5ba6fc38ff +size 2316586676 diff --git a/4AA-huge/test/CHPR-traj-state0.pdb b/4AA-huge/test/CHPR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5bb913c9c798dceba018f89b221717380d4663f1 --- /dev/null +++ b/4AA-huge/test/CHPR-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.641 1.449 -0.986 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.497 1.313 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 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 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 33 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 34 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 35 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 36 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 37 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 38 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 39 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 40 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 41 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 42 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 43 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 44 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 45 N ARG A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 46 H ARG A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 47 CA ARG A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 48 HA ARG A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 49 CB ARG A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 50 HB2 ARG A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 51 HB3 ARG A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 52 CG ARG A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 53 HG2 ARG A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 54 HG3 ARG A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 55 CD ARG A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 56 HD2 ARG A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 57 HD3 ARG A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 58 NE ARG A 4 6.670 12.012 -5.089 1.00 0.00 N +ATOM 59 HE ARG A 4 7.443 12.262 -5.689 1.00 0.00 H +ATOM 60 CZ ARG A 4 5.460 12.476 -5.387 1.00 0.00 C +ATOM 61 NH1 ARG A 4 4.393 12.190 -4.645 1.00 0.00 N +ATOM 62 HH11 ARG A 4 4.492 11.603 -3.828 1.00 0.00 H +ATOM 63 HH12 ARG A 4 3.489 12.560 -4.902 1.00 0.00 H +ATOM 64 NH2 ARG A 4 5.334 13.247 -6.463 1.00 0.00 N +ATOM 65 HH21 ARG A 4 6.146 13.462 -7.024 1.00 0.00 H +ATOM 66 HH22 ARG A 4 4.427 13.614 -6.714 1.00 0.00 H +ATOM 67 C ARG A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 68 O ARG A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 69 OXT ARG A 4 10.710 11.499 -3.526 1.00 0.00 O +TER 70 ARG A 4 +END diff --git a/4AA-huge/test/CHPR-traj-time.npy b/4AA-huge/test/CHPR-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..42aa98acdddfdfeca29d556b789dc281eaaa93a1 --- /dev/null +++ b/4AA-huge/test/CHPR-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4fb22871745f0145a81a6dbf6672ca8ef8c413c86245ed44064a766374d6d6e0 +size 136 diff --git a/4AA-huge/test/CMST-traj-arrays.npz b/4AA-huge/test/CMST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..007399d0c79255492116ffb7501d511b12f5b027 --- /dev/null +++ b/4AA-huge/test/CMST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ffc88ff861f7143217f390924d6657643402cbe3e7f174bc5930e850aa4f6caa +size 1881901657 diff --git a/4AA-huge/test/CMST-traj-state0.pdb b/4AA-huge/test/CMST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..72c70922583a3e8c6997a4d05db52daac1408e1d --- /dev/null +++ b/4AA-huge/test/CMST-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.498 1.313 0.842 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.641 1.450 -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 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 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 39 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 40 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 48 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 49 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 50 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 51 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 52 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 53 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 54 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT THR A 4 15.667 9.040 0.033 1.00 0.00 O +TER 57 THR A 4 +END diff --git a/4AA-huge/test/CMST-traj-time.npy b/4AA-huge/test/CMST-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..aa6cfe1d64222fdc388782723429aeb8bca0f1fc --- /dev/null +++ b/4AA-huge/test/CMST-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2f8003359726dde6531e29baaf6cdf2e448e88a1a8401824daf1b76d79229e5d +size 136 diff --git a/4AA-huge/test/CMTS-traj-arrays.npz b/4AA-huge/test/CMTS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ec1dda82404e39144b3663b31ea9610565db8313 --- /dev/null +++ b/4AA-huge/test/CMTS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3ba81137f7b3d55e843aa5cee861041c4aaf9936a20c745f5f40971f791c303e +size 1882880011 diff --git a/4AA-huge/test/CMTS-traj-state0.pdb b/4AA-huge/test/CMTS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cba7dcb837453e5322fbed84f61b199c8b7ca72c --- /dev/null +++ b/4AA-huge/test/CMTS-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.316 0.840 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.639 1.452 -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 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 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 37 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 38 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 39 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 40 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 41 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 42 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 43 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 53 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 54 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT SER A 4 15.666 9.047 0.050 1.00 0.00 O +TER 57 SER A 4 +END diff --git a/4AA-huge/test/CMTS-traj-time.npy b/4AA-huge/test/CMTS-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..d8b2ba8ff638221e10f42b5c72999d282102cc6c --- /dev/null +++ b/4AA-huge/test/CMTS-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:71a5fd31c28656d227580095095bd67df34abf0bd1b58247e1412229609a73f6 +size 136 diff --git a/4AA-huge/test/CSFQ-traj-arrays.npz b/4AA-huge/test/CSFQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ef080c9ab24191199a3f7b73019597c41edffe73 --- /dev/null +++ b/4AA-huge/test/CSFQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5ee2e92b28f63e1fa707c4b26ce45c20094f784aa1973c2311f518509b30d0bd +size 2078854305 diff --git a/4AA-huge/test/CSFQ-traj-state0.pdb b/4AA-huge/test/CSFQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c25e09cf658f43373a507b702d9229a5e87657ff --- /dev/null +++ b/4AA-huge/test/CSFQ-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.321 0.840 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.643 1.440 -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 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 33 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 34 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 35 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 36 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 37 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 38 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 39 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 40 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 41 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 42 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 43 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 55 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 56 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 57 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 58 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 59 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 60 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT GLN A 4 15.667 9.054 0.027 1.00 0.00 O +TER 63 GLN A 4 +END diff --git a/4AA-huge/test/CSFQ-traj-time.npy b/4AA-huge/test/CSFQ-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..46ada3546f7f186aca3f2ce4932db99b1f7c896c --- /dev/null +++ b/4AA-huge/test/CSFQ-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9a8a521cfb2ad58ef1d56a68b8111c31fd68b6ea71f8e01c4177604364390e39 +size 136 diff --git a/4AA-huge/test/CSGS-traj-arrays.npz b/4AA-huge/test/CSGS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6619ed46fd0c742c33d715abad4c330c29198b5a --- /dev/null +++ b/4AA-huge/test/CSGS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7cd49a7cf46eafecc137474e45ff0588a8df688ad8ec729f29e864e2b7ea57bf +size 1449539984 diff --git a/4AA-huge/test/CSGS-traj-state0.pdb b/4AA-huge/test/CSGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..24f0c95b6df371430a9bae8180c2736224de3323 --- /dev/null +++ b/4AA-huge/test/CSGS-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.658 1.443 -0.998 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.481 1.313 0.824 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 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 30 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 31 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 32 N SER A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 33 H SER A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 34 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 35 HA SER A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 36 CB SER A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 37 HB2 SER A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 38 HB3 SER A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 39 OG SER A 4 15.813 6.917 -1.197 1.00 0.00 O +ATOM 40 HG SER A 4 16.153 6.465 -1.973 1.00 0.00 H +ATOM 41 C SER A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 42 O SER A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 43 OXT SER A 4 15.694 8.977 0.052 1.00 0.00 O +TER 44 SER A 4 +END diff --git a/4AA-huge/test/CSGS-traj-time.npy b/4AA-huge/test/CSGS-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..15fd61386ce5c86dc90f8cc2be5713a27a990716 --- /dev/null +++ b/4AA-huge/test/CSGS-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:32be7b0c5c511e0c01b3ce50766496cdde83aa3ecf50b56750ba9ee7a79a4186 +size 136 diff --git a/4AA-huge/test/CTSA-traj-arrays.npz b/4AA-huge/test/CTSA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..82186aaf64892181d595fbbdaf1baf33d01e94f1 --- /dev/null +++ b/4AA-huge/test/CTSA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:23f0750a2bd1ab702de1fb9dcb4c4fec5986ad871646bef0fb9b1576780c088b +size 1649090718 diff --git a/4AA-huge/test/CTSA-traj-state0.pdb b/4AA-huge/test/CTSA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..115d930b97de22b5bedc1f1e04f520257ae989c5 --- /dev/null +++ b/4AA-huge/test/CTSA-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 1.311 0.847 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.632 1.448 -0.980 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 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 36 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 37 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 46 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 48 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 49 OXT ALA A 4 15.666 9.033 0.016 1.00 0.00 O +TER 50 ALA A 4 +END diff --git a/4AA-huge/test/CTSA-traj-time.npy b/4AA-huge/test/CTSA-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..7064e8a80d3fce6c20609496fe26662a450948e5 --- /dev/null +++ b/4AA-huge/test/CTSA-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3e92cd77a9ede2da0d23e258a7b0e18d3f868d68d39ff63f2ccc151fd8e0094f +size 136 diff --git a/4AA-huge/test/CVKF-traj-arrays.npz b/4AA-huge/test/CVKF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a78b31a434955d532ad997a676107c01e8c4accd --- /dev/null +++ b/4AA-huge/test/CVKF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:df660ef635b5522fae3031bbe2b1f37b4f241046e34067052daedc1646dec9f1 +size 2411336519 diff --git a/4AA-huge/test/CVKF-traj-state0.pdb b/4AA-huge/test/CVKF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ccf99a98ac697a010b9a860c2c52c33372b8dac5 --- /dev/null +++ b/4AA-huge/test/CVKF-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.451 -0.980 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.503 1.320 0.849 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 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 41 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 43 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 44 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 45 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 46 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 47 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 48 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 49 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 50 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 60 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 61 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 62 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 63 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 64 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 65 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 66 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 67 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 68 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 69 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 70 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT PHE A 4 15.662 9.064 0.057 1.00 0.00 O +TER 73 PHE A 4 +END diff --git a/4AA-huge/test/CVKF-traj-time.npy b/4AA-huge/test/CVKF-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..d696b8cb21e8bcaaa234df06056016f184e8b0fe --- /dev/null +++ b/4AA-huge/test/CVKF-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:94c85f94697f167ca5acc31890938efc3afea4b75541c7ecf043c44d1295cff2 +size 136 diff --git a/4AA-huge/test/CVTE-traj-arrays.npz b/4AA-huge/test/CVTE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8db7f128b2a6eab0410105f85df91a7b1d249486 --- /dev/null +++ b/4AA-huge/test/CVTE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:62e6b848ac8b6ba06cc88691ecf534ed0420228986111dcbbb1f55a6873996d8 +size 1982047599 diff --git a/4AA-huge/test/CVTE-traj-state0.pdb b/4AA-huge/test/CVTE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6f86d3e15b50656680fe6094610222dd54374980 --- /dev/null +++ b/4AA-huge/test/CVTE-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.621 1.450 -0.973 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.508 1.308 0.851 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 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 36 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 37 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 38 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 39 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 40 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 41 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 42 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 54 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 55 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 56 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 57 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT GLU A 4 15.665 9.050 0.066 1.00 0.00 O +TER 60 GLU A 4 +END diff --git a/4AA-huge/test/CVTE-traj-time.npy b/4AA-huge/test/CVTE-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..8a5c67c96644b06e3fcce9a658dc5e8482a26a40 --- /dev/null +++ b/4AA-huge/test/CVTE-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cd286c912f3ee72b1d3763f988b021f66bb631eede351fd33127a13bd1bc0bc7 +size 136 diff --git a/4AA-huge/test/DDIG-traj-arrays.npz b/4AA-huge/test/DDIG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a14eedee529a1c00132c9b7c3b3bb41da1926d26 --- /dev/null +++ b/4AA-huge/test/DDIG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b9691469e21aa38baf1aaee06b6495b5f40c1abeb03251b98e1225db0b325d29 +size 1780537170 diff --git a/4AA-huge/test/DDIG-traj-state0.pdb b/4AA-huge/test/DDIG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a78d248d803517abc99a2414a71e7baec1be6905 --- /dev/null +++ b/4AA-huge/test/DDIG-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.311 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.639 1.451 -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 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 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 32 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 33 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 34 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 35 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 36 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 37 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 38 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 39 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 40 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 41 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 42 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 43 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 44 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 51 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 52 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 53 OXT GLY A 4 15.647 9.043 -0.010 1.00 0.00 O +TER 54 GLY A 4 +END diff --git a/4AA-huge/test/DDIG-traj-time.npy b/4AA-huge/test/DDIG-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..5eacadde5b3230035b8c34df973ebdbfc65670f4 --- /dev/null +++ b/4AA-huge/test/DDIG-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:24ef910261e7ba6d62bd7bc45b9a3a659a229ceb4e0f1b622f4b5c10f43f7676 +size 136 diff --git a/4AA-huge/test/DFKS-traj-arrays.npz b/4AA-huge/test/DFKS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..40bcac8843dace7e09c83d31eb7b47fb5d57e2b0 --- /dev/null +++ b/4AA-huge/test/DFKS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8b6171b10b824d7104380c9c258574825ff4c30a492fa4d06f4bd93c47552bb5 +size 2279267855 diff --git a/4AA-huge/test/DFKS-traj-state0.pdb b/4AA-huge/test/DFKS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..519bfe7ba4947d56d2e9ab4e10a35ec2c9187f03 --- /dev/null +++ b/4AA-huge/test/DFKS-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-20 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.501 1.310 0.844 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.633 1.447 -0.980 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 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 45 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 46 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 47 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 48 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 49 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 50 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 51 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 52 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 53 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 54 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 55 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 65 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 66 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT SER A 4 15.667 9.050 0.030 1.00 0.00 O +TER 69 SER A 4 +END diff --git a/4AA-huge/test/DFKS-traj-time.npy b/4AA-huge/test/DFKS-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..f47cc4a93eaa03575eff69a106f346078fe586de --- /dev/null +++ b/4AA-huge/test/DFKS-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b0bd3d8628c3633390510bfead20999cbc8f5c597bf4ac77353d22685e9cdcde +size 136 diff --git a/4AA-huge/test/DPLK-traj-arrays.npz b/4AA-huge/test/DPLK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..68001d1ea2f384d5d8f980b4ba3dcccd4b0c0605 --- /dev/null +++ b/4AA-huge/test/DPLK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2c3bfe22b8a02ec0632bb21d789ea66f0a4eaf2bfb3976da583b790bab24fa8c +size 2348577414 diff --git a/4AA-huge/test/DPLK-traj-state0.pdb b/4AA-huge/test/DPLK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..62de563684870d4b1bbf3efcc575d23bfef6cc1c --- /dev/null +++ b/4AA-huge/test/DPLK-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.488 1.306 0.831 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.643 1.440 -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 N LEU A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 30 H LEU A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 31 CA LEU A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 32 HA LEU A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 33 CB LEU A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 34 HB2 LEU A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 35 HB3 LEU A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 36 CG LEU A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 37 HG LEU A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 38 CD1 LEU A 3 10.037 1.151 5.103 1.00 0.00 C +ATOM 39 HD11 LEU A 3 8.959 1.019 5.197 1.00 0.00 H +ATOM 40 HD12 LEU A 3 10.533 0.718 5.972 1.00 0.00 H +ATOM 41 HD13 LEU A 3 10.269 2.215 5.045 1.00 0.00 H +ATOM 42 CD2 LEU A 3 10.202 -1.034 3.919 1.00 0.00 C +ATOM 43 HD21 LEU A 3 10.552 -1.532 3.015 1.00 0.00 H +ATOM 44 HD22 LEU A 3 10.698 -1.467 4.787 1.00 0.00 H +ATOM 45 HD23 LEU A 3 9.124 -1.166 4.012 1.00 0.00 H +ATOM 46 C LEU A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 47 O LEU A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 48 N LYS A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 49 H LYS A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 50 CA LYS A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 51 HA LYS A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 52 CB LYS A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 53 HB2 LYS A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 54 HB3 LYS A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 55 CG LYS A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 56 HG2 LYS A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 57 HG3 LYS A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 58 CD LYS A 4 16.307 5.155 3.562 1.00 0.00 C +ATOM 59 HD2 LYS A 4 15.959 5.659 2.660 1.00 0.00 H +ATOM 60 HD3 LYS A 4 15.910 5.666 4.439 1.00 0.00 H +ATOM 61 CE LYS A 4 17.831 5.185 3.604 1.00 0.00 C +ATOM 62 HE2 LYS A 4 18.180 4.682 4.507 1.00 0.00 H +ATOM 63 HE3 LYS A 4 18.230 4.674 2.728 1.00 0.00 H +ATOM 64 NZ LYS A 4 18.294 6.580 3.611 1.00 0.00 N +ATOM 65 HZ1 LYS A 4 17.926 7.053 4.424 1.00 0.00 H +ATOM 66 HZ2 LYS A 4 19.304 6.599 3.640 1.00 0.00 H +ATOM 67 HZ3 LYS A 4 17.972 7.046 2.775 1.00 0.00 H +ATOM 68 C LYS A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 69 O LYS A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 70 OXT LYS A 4 15.656 1.590 4.726 1.00 0.00 O +TER 71 LYS A 4 +END diff --git a/4AA-huge/test/DPLK-traj-time.npy b/4AA-huge/test/DPLK-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..d9d097f6ba0e547574e232eec4b0495450fdb0a7 --- /dev/null +++ b/4AA-huge/test/DPLK-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0ede5eb13242a7d99288a2f4124e3efbd60cc27dd293b8f6974473e618bb1451 +size 136 diff --git a/4AA-huge/test/DQAL-traj-arrays.npz b/4AA-huge/test/DQAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f4de5bd9c0dab22b296e0e29479cf56333050361 --- /dev/null +++ b/4AA-huge/test/DQAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2497a0517e72677c95f135169719b607d456f215a16e12f1e1b250ea5483b446 +size 2049961698 diff --git a/4AA-huge/test/DQAL-traj-state0.pdb b/4AA-huge/test/DQAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cce19639008566e62c198bdb3c5c5a70b67f8e83 --- /dev/null +++ b/4AA-huge/test/DQAL-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.313 0.836 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.637 1.453 -0.984 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 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 39 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 50 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 51 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 52 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 53 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 54 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 55 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 56 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 57 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 58 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 59 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT LEU A 4 15.666 9.060 0.058 1.00 0.00 O +TER 62 LEU A 4 +END diff --git a/4AA-huge/test/DQAL-traj-time.npy b/4AA-huge/test/DQAL-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..86e6226d33420a0dbf63db2e25a15352bee6e02c --- /dev/null +++ b/4AA-huge/test/DQAL-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bd6aa6ac5c2c677083dba81b607ffa1dd1fa1b37f7f73668027b2aa63164f832 +size 136 diff --git a/4AA-huge/test/DSDE-traj-arrays.npz b/4AA-huge/test/DSDE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..72bd78914ef5ece3851b36a7f65deb68e308aae2 --- /dev/null +++ b/4AA-huge/test/DSDE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e4a29a4e665e4f86ef72f7b979c660ed5d96dc6b0bc58ccc2701dcb7a98855e4 +size 1780801344 diff --git a/4AA-huge/test/DSDE-traj-state0.pdb b/4AA-huge/test/DSDE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2007beaba08b4ba4c16227229a681923770ba295 --- /dev/null +++ b/4AA-huge/test/DSDE-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.444 -0.985 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.498 1.306 0.840 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 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 34 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 35 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 36 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 37 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 38 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 39 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 40 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 41 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 42 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 43 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 44 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 45 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 46 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 47 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 48 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 49 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 50 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 51 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 52 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 53 OXT GLU A 4 15.666 9.056 0.049 1.00 0.00 O +TER 54 GLU A 4 +END diff --git a/4AA-huge/test/DSDE-traj-time.npy b/4AA-huge/test/DSDE-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..1563ad80d06187d86ac9cd0cec304d18b036b657 --- /dev/null +++ b/4AA-huge/test/DSDE-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:645775e29a7dcc9ab46cd70d2f0330c1aacbf61183930632270925f8315b966c +size 136 diff --git a/4AA-huge/test/DTDL-traj-arrays.npz b/4AA-huge/test/DTDL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a5212a5d4bad9270af2abbe807cd136ebf442aa6 --- /dev/null +++ b/4AA-huge/test/DTDL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f3bd676e9fd36d92ac4a3e1997e45f2fb2267531321bd08e6af9b1dd93a77348 +size 2014453823 diff --git a/4AA-huge/test/DTDL-traj-state0.pdb b/4AA-huge/test/DTDL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dff281403e9e79b16f079bcaeb1d6b483e48d8b1 --- /dev/null +++ b/4AA-huge/test/DTDL-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.628 1.448 -0.977 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.499 1.313 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 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 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 37 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 38 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 39 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 49 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 58 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT LEU A 4 15.667 9.066 0.039 1.00 0.00 O +TER 61 LEU A 4 +END diff --git a/4AA-huge/test/DTDL-traj-time.npy b/4AA-huge/test/DTDL-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..c898af7b93a2567b320468f7618607e1e04d06c0 --- /dev/null +++ b/4AA-huge/test/DTDL-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0a7518c1e7f0bf4d0c1ed094c58ad0d5f256c9d837b546b3b1ec9ec982b052ce +size 136 diff --git a/4AA-huge/test/DTVK-traj-arrays.npz b/4AA-huge/test/DTVK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..643fc2c8b7f92a5b40ba834b57997a5c82c20d21 --- /dev/null +++ b/4AA-huge/test/DTVK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:48284e468466a05b4a5bdabed73b5c6ffe4df832084304fb467bccafa5a69571 +size 2246550088 diff --git a/4AA-huge/test/DTVK-traj-state0.pdb b/4AA-huge/test/DTVK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e0023f2be1ba3aec9b540e4733f662930e90b58f --- /dev/null +++ b/4AA-huge/test/DTVK-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.651 1.450 -0.994 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.480 1.315 0.824 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 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 36 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 37 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 38 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 39 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 42 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 53 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 54 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 55 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 56 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 57 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 58 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 59 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 60 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 61 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 62 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 63 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 64 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 65 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT LYS A 4 15.665 9.051 0.058 1.00 0.00 O +TER 68 LYS A 4 +END diff --git a/4AA-huge/test/DTVK-traj-time.npy b/4AA-huge/test/DTVK-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..e1d5352be25c3de4bdc048f07c93f955bca17f35 --- /dev/null +++ b/4AA-huge/test/DTVK-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:26d16b00cbc694c18c833aa0fa30c7070062b74d2175f3a2d16283a9d6b1bd65 +size 136 diff --git a/4AA-huge/test/DVNG-traj-arrays.npz b/4AA-huge/test/DVNG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2c0e38c0b5c7bc7500306fe177f3ff5c7d5aa8da --- /dev/null +++ b/4AA-huge/test/DVNG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6f4bd90b63e04d7a2cb783155c1ff75eeff57283d09942450eed138125e22935 +size 1748020799 diff --git a/4AA-huge/test/DVNG-traj-state0.pdb b/4AA-huge/test/DVNG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2e46a88ca588b0ac95536de6673d1bfe8ebcdcd9 --- /dev/null +++ b/4AA-huge/test/DVNG-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.638 1.444 -0.984 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.499 1.310 0.842 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 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 39 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 40 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 41 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 42 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 43 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 50 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 51 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 52 OXT GLY A 4 15.647 9.046 -0.015 1.00 0.00 O +TER 53 GLY A 4 +END diff --git a/4AA-huge/test/DVNG-traj-time.npy b/4AA-huge/test/DVNG-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..196e2ee9ce3e0b80fea021cbed5c3c891c23e176 --- /dev/null +++ b/4AA-huge/test/DVNG-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2886ef0764d642bf841ae1b28efac174f2c0ad8cd5ce444bb0e7537c7129c5ce +size 136 diff --git a/4AA-huge/test/DYQC-traj-arrays.npz b/4AA-huge/test/DYQC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..80b736d072ea769fbd422652a359f0a8276591cc --- /dev/null +++ b/4AA-huge/test/DYQC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d9d6c133e600bd9d8b28ff4e7556d56bbac1f550eea48072d758b3fb9a92a3fa +size 2148772157 diff --git a/4AA-huge/test/DYQC-traj-state0.pdb b/4AA-huge/test/DYQC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..42dddc0ff59b64839b6638b0ae46052eef8f5650 --- /dev/null +++ b/4AA-huge/test/DYQC-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.637 1.445 -0.984 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.493 1.320 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 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 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 47 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 48 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 49 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 50 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 51 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 61 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 62 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT CYS A 4 15.666 9.046 0.030 1.00 0.00 O +TER 65 CYS A 4 +END diff --git a/4AA-huge/test/DYQC-traj-time.npy b/4AA-huge/test/DYQC-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..47ee75a0f68da6e316813a36ef49f42736dd074d --- /dev/null +++ b/4AA-huge/test/DYQC-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:249fcf1d7a8bd688005930fea91577fad9269f3800c9cef405b472ac2427408b +size 136 diff --git a/4AA-huge/test/EASS-2-traj-arrays.npz b/4AA-huge/test/EASS-2-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9ffed59114731feeb7bad442282f26bdd8c1f1cc --- /dev/null +++ b/4AA-huge/test/EASS-2-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e14938aee09287234bee6a89eb80f9f5e0b83946406aa7e66d35d413e01b28e3 +size 1681797496 diff --git a/4AA-huge/test/EASS-2-traj-state0.pdb b/4AA-huge/test/EASS-2-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c2520a90f6c29898f4c9b827f0316cc46847174d --- /dev/null +++ b/4AA-huge/test/EASS-2-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.644 1.431 -0.987 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.492 1.308 0.835 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 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 36 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 37 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 47 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 48 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 49 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 50 OXT SER A 4 15.666 9.048 0.046 1.00 0.00 O +TER 51 SER A 4 +END diff --git a/4AA-huge/test/EASS-2-traj-time.npy b/4AA-huge/test/EASS-2-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..39b03dc98ba8a7558a4a4cf00a6799193b845613 --- /dev/null +++ b/4AA-huge/test/EASS-2-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:33c734c7a76ac10580f5440b114fd09af5974c5ad76bc9cd8288e0dfc3950343 +size 136 diff --git a/4AA-huge/test/EASS-traj-arrays.npz b/4AA-huge/test/EASS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..da25c1c4f70fa3335874e19b5323c7818c081199 --- /dev/null +++ b/4AA-huge/test/EASS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:014865b200fa1bf45cd66ec17cfeeb715673f8a53afe7b10dd425bcdba7e3d36 +size 1679682797 diff --git a/4AA-huge/test/EASS-traj-state0.pdb b/4AA-huge/test/EASS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..43105061e8ddeedd3102af603781c8cd73d7148b --- /dev/null +++ b/4AA-huge/test/EASS-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.644 1.431 -0.987 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.492 1.308 0.835 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 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 36 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 37 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 47 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 48 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 49 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 50 OXT SER A 4 15.666 9.048 0.046 1.00 0.00 O +TER 51 SER A 4 +END diff --git a/4AA-huge/test/EASS-traj-time.npy b/4AA-huge/test/EASS-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..63b70b5cd034de97bcd02b4a5cd4a30aeb3d0567 --- /dev/null +++ b/4AA-huge/test/EASS-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a19c9937a02a81f8eefbf90474b0ce2a7d6da287111b4369fe75a076a57ce80f +size 136 diff --git a/4AA-huge/test/ECGA-traj-arrays.npz b/4AA-huge/test/ECGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8613c5908be756f8dc6472f6315b47b65726c8a6 --- /dev/null +++ b/4AA-huge/test/ECGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c2930aa4bdf590b163de7525d70bdb6e380108398499062c5fb961a5a89827dc +size 1549584160 diff --git a/4AA-huge/test/ECGA-traj-state0.pdb b/4AA-huge/test/ECGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4d4a6a140a06deac2d70b25a1bf3f39096943c3f --- /dev/null +++ b/4AA-huge/test/ECGA-traj-state0.pdb @@ -0,0 +1,49 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 2.487 1.299 0.827 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 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 34 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 35 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 36 N ALA A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 37 H ALA A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 38 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 39 HA ALA A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 40 CB ALA A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 41 HB1 ALA A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 42 HB2 ALA A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 43 HB3 ALA A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 44 C ALA A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 45 O ALA A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 46 OXT ALA A 4 15.694 8.963 0.022 1.00 0.00 O +TER 47 ALA A 4 +END diff --git a/4AA-huge/test/ECGA-traj-time.npy b/4AA-huge/test/ECGA-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..80481ad71b17d53610dd5dd716386a7a7aacc222 --- /dev/null +++ b/4AA-huge/test/ECGA-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:18c2e83a8c2083f249879d9c40f3411a295a4dc749789f3b75b24a252d7ff3fe +size 136 diff --git a/4AA-huge/test/EFNL-traj-arrays.npz b/4AA-huge/test/EFNL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..afc4b816718c3e2e5db1d32f583a07ab5b586f3f --- /dev/null +++ b/4AA-huge/test/EFNL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4839514695fc6a1d7baaa766ec7ec5515b11482e10cb7e27c58327d638f8a521 +size 2379607710 diff --git a/4AA-huge/test/EFNL-traj-state0.pdb b/4AA-huge/test/EFNL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ef191226789ff954abff727d36eff91e8c072ca3 --- /dev/null +++ b/4AA-huge/test/EFNL-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.307 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.648 1.439 -0.991 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 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 46 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 47 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 48 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 49 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 50 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 62 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 63 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 64 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 65 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 68 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 69 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT LEU A 4 15.667 9.067 0.044 1.00 0.00 O +TER 72 LEU A 4 +END diff --git a/4AA-huge/test/EFNL-traj-time.npy b/4AA-huge/test/EFNL-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..363f1dad1d5780f099f5a0b0a6dbdada45d7fea4 --- /dev/null +++ b/4AA-huge/test/EFNL-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e8b4871c85674cf8e16dc60cfe8a1c3e0a0a4e17d71a4a7eb64b99540db463f9 +size 136 diff --git a/4AA-huge/test/EGVL-traj-arrays.npz b/4AA-huge/test/EGVL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b2b7ee3a9d65cd78902a50b97a7b7923b00b840d --- /dev/null +++ b/4AA-huge/test/EGVL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b997fce6d40379a1c826b53f97007c2be75fa5fa6ba93d1e1acb8a5f43589844 +size 2012061154 diff --git a/4AA-huge/test/EGVL-traj-state0.pdb b/4AA-huge/test/EGVL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fcfbc195da6f419672245e08f7556df6e2f4d8fa --- /dev/null +++ b/4AA-huge/test/EGVL-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.638 1.453 -0.985 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.493 1.300 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 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 N VAL A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 26 H VAL A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 27 CA VAL A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 28 HA VAL A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 29 CB VAL A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 30 HB VAL A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 31 CG1 VAL A 3 10.153 6.770 2.490 1.00 0.00 C +ATOM 32 HG11 VAL A 3 11.235 6.636 2.481 1.00 0.00 H +ATOM 33 HG12 VAL A 3 9.865 7.344 3.371 1.00 0.00 H +ATOM 34 HG13 VAL A 3 9.667 5.795 2.517 1.00 0.00 H +ATOM 35 CG2 VAL A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 36 HG21 VAL A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 37 HG22 VAL A 3 10.116 9.457 2.075 1.00 0.00 H +ATOM 38 HG23 VAL A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 39 C VAL A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 40 O VAL A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 41 N LEU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 42 H LEU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 43 CA LEU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 44 HA LEU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 45 CB LEU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 48 CG LEU A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 49 HG LEU A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 4 16.362 6.382 0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 4 16.026 5.345 0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 4 17.451 6.411 0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 4 15.963 6.886 0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 4 17.512 6.412 -2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 58 C LEU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 59 O LEU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 60 OXT LEU A 4 15.602 9.159 0.052 1.00 0.00 O +TER 61 LEU A 4 +END diff --git a/4AA-huge/test/EGVL-traj-time.npy b/4AA-huge/test/EGVL-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..7df9212b8c168ebeac8262ac90a81f166eed63d6 --- /dev/null +++ b/4AA-huge/test/EGVL-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1e1240460754cf85bed54cb03e89a5ab1ab5b150664684e89fb9693f4c5ec29c +size 136 diff --git a/4AA-huge/test/EMVG-2-traj-arrays.npz b/4AA-huge/test/EMVG-2-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..71a90d81927bd85884dd751f8c3e7c3747a4417d --- /dev/null +++ b/4AA-huge/test/EMVG-2-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:936ac55e92b7f88a391f0baa768aa801dd38eed2d79a1990b49c4901171d0312 +size 1949260367 diff --git a/4AA-huge/test/EMVG-2-traj-state0.pdb b/4AA-huge/test/EMVG-2-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fa353036a4a2f941f8bd9e4bc763d5887993e0c1 --- /dev/null +++ b/4AA-huge/test/EMVG-2-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 2.644 1.447 -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 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 42 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 43 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 44 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 45 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 48 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 56 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 57 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 58 OXT GLY A 4 15.647 9.042 -0.006 1.00 0.00 O +TER 59 GLY A 4 +END diff --git a/4AA-huge/test/EMVG-2-traj-time.npy b/4AA-huge/test/EMVG-2-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..e08c3118e67e30de03d910ce805ac08264f35ce9 --- /dev/null +++ b/4AA-huge/test/EMVG-2-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3b24410f8ec696c4607e5fd2212629f2126951ebadd533195d10b4d6e55c36ae +size 136 diff --git a/4AA-huge/test/EMVG-traj-arrays.npz b/4AA-huge/test/EMVG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..94ee5c9a1e4137aa93590c05b9522462fa88bde2 --- /dev/null +++ b/4AA-huge/test/EMVG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a14af2804ada749a750d9d8aee183793247e6f0af1853c089374ad230c90dfeb +size 1947974185 diff --git a/4AA-huge/test/EMVG-traj-state0.pdb b/4AA-huge/test/EMVG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9800286f60797429954c5927a05b0118284541dc --- /dev/null +++ b/4AA-huge/test/EMVG-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 2.644 1.447 -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 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 42 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 43 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 44 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 45 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 47 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 48 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 56 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 57 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 58 OXT GLY A 4 15.647 9.042 -0.006 1.00 0.00 O +TER 59 GLY A 4 +END diff --git a/4AA-huge/test/EMVG-traj-time.npy b/4AA-huge/test/EMVG-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..bb15f44d237b1399af5d75905c23a7e205a6aae9 --- /dev/null +++ b/4AA-huge/test/EMVG-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f5954b144e7df995d81933e0775f04b7baafb3c50691080a0cc22608bdf37ce4 +size 136 diff --git a/4AA-huge/test/ERQW-traj-arrays.npz b/4AA-huge/test/ERQW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b3f89f05546845653e090fbf972be3ee669fa427 --- /dev/null +++ b/4AA-huge/test/ERQW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fa27ce26cfa2383c83117d314c67aa5723f102c6b366ab2b788feac5f72f42db +size 2780610230 diff --git a/4AA-huge/test/ERQW-traj-state0.pdb b/4AA-huge/test/ERQW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b6cd0dcf6d40b2b1ad3de24a91bdd19e177287b0 --- /dev/null +++ b/4AA-huge/test/ERQW-traj-state0.pdb @@ -0,0 +1,86 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.639 1.448 -0.986 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.490 1.313 0.835 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 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 52 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 53 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 54 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 55 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 56 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 57 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 67 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 68 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 69 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 70 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 71 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 72 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 73 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 74 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 75 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 76 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 77 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 78 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 79 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 80 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 81 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 82 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 83 OXT TRP A 4 15.656 9.066 0.020 1.00 0.00 O +TER 84 TRP A 4 +END diff --git a/4AA-huge/test/ERQW-traj-time.npy b/4AA-huge/test/ERQW-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..9a7b60b14da37975b9bad8645e497e7aaab73f6a --- /dev/null +++ b/4AA-huge/test/ERQW-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:28729670947623349405ff1216b0f54b8338c7577d5dff7fcc026252d90faadb +size 136 diff --git a/4AA-huge/test/FALS-traj-arrays.npz b/4AA-huge/test/FALS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..78599abbf16f9563126561a62b78213cbc5080b9 --- /dev/null +++ b/4AA-huge/test/FALS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:237894dc0d269baccaf1201a0b0842900d699952f3eaa789a0e4274590d191b6 +size 2111863270 diff --git a/4AA-huge/test/FALS-traj-state0.pdb b/4AA-huge/test/FALS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e7cddc48917b3152969adc76d32f0a881fb93ae1 --- /dev/null +++ b/4AA-huge/test/FALS-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.643 1.442 -0.988 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.493 1.308 0.836 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 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 43 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 44 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 45 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 46 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 47 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 48 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 49 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 50 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 60 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 61 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT SER A 4 15.666 9.052 0.042 1.00 0.00 O +TER 64 SER A 4 +END diff --git a/4AA-huge/test/FALS-traj-time.npy b/4AA-huge/test/FALS-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..a797ce7410c89771651a841641c31cbad367862e --- /dev/null +++ b/4AA-huge/test/FALS-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4cf5791bc814b009f1b2d205383e32e36a53129b0cb7d3ffcd068396b462e189 +size 136 diff --git a/4AA-huge/test/FIAK-traj-arrays.npz b/4AA-huge/test/FIAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a585f2020f2aaf42f32209c50646f82ce3170331 --- /dev/null +++ b/4AA-huge/test/FIAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:55286643a5ad685319cc2f29e22c2250fa759b96038894e33212d8140ec6b41e +size 2479723311 diff --git a/4AA-huge/test/FIAK-traj-state0.pdb b/4AA-huge/test/FIAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..caeb8ecfe6108b36deb2f9c8bcc096e18b1d4dd2 --- /dev/null +++ b/4AA-huge/test/FIAK-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.439 -0.983 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.495 1.301 0.835 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 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 49 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 62 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 63 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 65 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 66 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 67 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 68 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 69 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 70 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 71 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 72 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT LYS A 4 15.665 9.049 0.063 1.00 0.00 O +TER 75 LYS A 4 +END diff --git a/4AA-huge/test/FIAK-traj-time.npy b/4AA-huge/test/FIAK-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..275a754707fa39d68cc77a8f1ac28127d0eef1c9 --- /dev/null +++ b/4AA-huge/test/FIAK-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f86ab35e555ba85fda3427c164abc914b2866d0ee4319d795856d3adb2a57229 +size 136 diff --git a/4AA-huge/test/FIGE-traj-arrays.npz b/4AA-huge/test/FIGE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2323e6b8d4b7a3d3541ffb39027462647aaa20d9 --- /dev/null +++ b/4AA-huge/test/FIGE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:698dc844b19b9dccc98a764e127cc0a4ec85a9975fd0fefa7f0790945c267ac3 +size 2148853456 diff --git a/4AA-huge/test/FIGE-traj-state0.pdb b/4AA-huge/test/FIGE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b3cc0e0bc025a0b737a079857d26507eaf1e57ab --- /dev/null +++ b/4AA-huge/test/FIGE-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.639 1.434 -0.984 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 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 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 47 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 48 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 49 N GLU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 50 H GLU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 51 CA GLU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 52 HA GLU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 53 CB GLU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 54 HB2 GLU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 55 HB3 GLU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 56 CG GLU A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 57 HG2 GLU A 4 16.254 7.945 -1.186 1.00 0.00 H +ATOM 58 HG3 GLU A 4 16.236 6.404 -0.296 1.00 0.00 H +ATOM 59 CD GLU A 4 16.434 6.198 -2.429 1.00 0.00 C +ATOM 60 OE1 GLU A 4 16.650 6.898 -3.454 1.00 0.00 O +ATOM 61 OE2 GLU A 4 16.626 4.957 -2.334 1.00 0.00 O +ATOM 62 C GLU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 63 O GLU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 64 OXT GLU A 4 15.694 8.981 0.068 1.00 0.00 O +TER 65 GLU A 4 +END diff --git a/4AA-huge/test/FIGE-traj-time.npy b/4AA-huge/test/FIGE-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..820b426a2d1aa08ad493dbb33611a5bbfd4dd8de --- /dev/null +++ b/4AA-huge/test/FIGE-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:724b0ce3530b4f35b270e68fb365b61ed89fdb4ffcf780014e121b3275713dad +size 136 diff --git a/4AA-huge/test/FIYG-traj-arrays.npz b/4AA-huge/test/FIYG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..49c84e66dd3bf0ddb7e8818507c9ebc70bf8c164 --- /dev/null +++ b/4AA-huge/test/FIYG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0ef04e3716a9cad8ab9b0e4f11077c5af7b1e53e608837efbb1661162aaaab67 +size 2344135977 diff --git a/4AA-huge/test/FIYG-traj-state0.pdb b/4AA-huge/test/FIYG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f88705a041653ab5c933e871e6eed813a45edf71 --- /dev/null +++ b/4AA-huge/test/FIYG-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-20 +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 1.297 0.840 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.630 1.446 -0.979 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 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 50 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 51 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 52 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 53 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 54 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 55 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 56 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 57 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 58 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 59 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 60 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 61 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 68 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 69 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 70 OXT GLY A 4 15.647 9.041 -0.045 1.00 0.00 O +TER 71 GLY A 4 +END diff --git a/4AA-huge/test/FIYG-traj-time.npy b/4AA-huge/test/FIYG-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..6f0356a518a91762b38a2652f5d820524853ef9b --- /dev/null +++ b/4AA-huge/test/FIYG-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7d739f065ff755448fb1833e95dce49edd0c256152b6ac0d2fbf630192dd1083 +size 136 diff --git a/4AA-huge/test/FKVP-traj-arrays.npz b/4AA-huge/test/FKVP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..83a5bf33ec329fbee567e2655b3fdf3f19d98029 --- /dev/null +++ b/4AA-huge/test/FKVP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dc0a79306bb8d1b77d069311318e5064c120cb793b6ee7925e0cafef690d3034 +size 2511713656 diff --git a/4AA-huge/test/FKVP-traj-state0.pdb b/4AA-huge/test/FKVP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bded14ee59e9be79c08a0701ea1495ed654e7018 --- /dev/null +++ b/4AA-huge/test/FKVP-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.440 -0.987 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.492 1.305 0.835 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 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 46 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 47 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 48 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 49 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 50 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 51 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 52 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 53 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 54 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 55 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 56 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 57 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 58 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 59 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 63 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 64 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 65 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 66 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 67 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 68 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 69 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 70 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 71 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 72 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 73 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 74 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 75 OXT PRO A 4 15.666 7.078 1.227 1.00 0.00 O +TER 76 PRO A 4 +END diff --git a/4AA-huge/test/FKVP-traj-time.npy b/4AA-huge/test/FKVP-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..303945c91ff3306c1ea3f4afd5f7f51c433342f6 --- /dev/null +++ b/4AA-huge/test/FKVP-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ef22c593c684c167a31863244fc5409c4b105960645b30839c4124d9a12bd9e7 +size 136 diff --git a/4AA-huge/test/FSLY-traj-arrays.npz b/4AA-huge/test/FSLY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5af939ee99bf5cd71960f5994f6319a55ddf0783 --- /dev/null +++ b/4AA-huge/test/FSLY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:26d0eaf99b5a0ad519fe9146053d775dceaa3b99ec348c8574c4693f14fdb4b5 +size 2480162108 diff --git a/4AA-huge/test/FSLY-traj-state0.pdb b/4AA-huge/test/FSLY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..57ae32c52cfc63801f1391733677bf562892fe92 --- /dev/null +++ b/4AA-huge/test/FSLY-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +ATOM 1 N PHE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 PHE A 1 2.647 1.436 -0.990 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.490 1.310 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 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 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 61 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 62 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 63 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 64 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 65 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 66 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 67 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 68 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 69 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 70 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 71 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 72 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT TYR A 4 15.661 9.070 0.065 1.00 0.00 O +TER 75 TYR A 4 +END diff --git a/4AA-huge/test/FSLY-traj-time.npy b/4AA-huge/test/FSLY-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..0e5fbc0ce2d926ba5f2ef561d303362eb886b8f6 --- /dev/null +++ b/4AA-huge/test/FSLY-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cd9857c1cab8a9e56a863aa772a2650ee5a8f524b814f4ec57a9e053ce08ac62 +size 136 diff --git a/4AA-huge/test/GCSL-traj-arrays.npz b/4AA-huge/test/GCSL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..222c345fdb4cca4f11bd0aa4e1b3fe2562fba4c2 --- /dev/null +++ b/4AA-huge/test/GCSL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6848275e2ebb221b0d02d052d933b1c038f2a2ef80501595412fc16d924a480f +size 1715878092 diff --git a/4AA-huge/test/GCSL-traj-state0.pdb b/4AA-huge/test/GCSL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6b89be5e8a8bb85dc670955aa8d8a01f0c89fdf0 --- /dev/null +++ b/4AA-huge/test/GCSL-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.574 1.436 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.569 1.435 -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 N SER A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 22 H SER A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 23 CA SER A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 24 HA SER A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 25 CB SER A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 26 HB2 SER A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 27 HB3 SER A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 28 OG SER A 3 10.494 8.684 1.197 1.00 0.00 O +ATOM 29 HG SER A 3 10.252 9.196 1.973 1.00 0.00 H +ATOM 30 C SER A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 31 O SER A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 32 N LEU A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 33 H LEU A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 34 CA LEU A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 35 HA LEU A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 36 CB LEU A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 37 HB2 LEU A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 38 HB3 LEU A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 39 CG LEU A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 40 HG LEU A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 41 CD1 LEU A 4 16.433 6.124 0.063 1.00 0.00 C +ATOM 42 HD11 LEU A 4 16.072 5.095 0.055 1.00 0.00 H +ATOM 43 HD12 LEU A 4 17.523 6.126 0.090 1.00 0.00 H +ATOM 44 HD13 LEU A 4 16.047 6.636 0.944 1.00 0.00 H +ATOM 45 CD2 LEU A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 46 HD21 LEU A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 47 HD22 LEU A 4 17.584 6.125 -2.400 1.00 0.00 H +ATOM 48 HD23 LEU A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 49 C LEU A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 50 O LEU A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 51 OXT LEU A 4 15.742 8.917 0.053 1.00 0.00 O +TER 52 LEU A 4 +END diff --git a/4AA-huge/test/GCSL-traj-time.npy b/4AA-huge/test/GCSL-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..08a2bb37e61924a915c78e81a5de65091c5daafd --- /dev/null +++ b/4AA-huge/test/GCSL-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:500a32f727e8f501a86928252932478609276b924ab024cab7d58661ca47baa2 +size 136 diff --git a/4AA-huge/test/GDQK-traj-arrays.npz b/4AA-huge/test/GDQK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b8bd4e7e35aa3dc2c5e6234d2df56fc08d0bd92b --- /dev/null +++ b/4AA-huge/test/GDQK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9f185e07dac719330cb9540cc2b3f8519dbdc382758cb399e4c34bdceca9defa +size 2048017786 diff --git a/4AA-huge/test/GDQK-traj-state0.pdb b/4AA-huge/test/GDQK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8466fea469b399e8f971964e7982f9f6e149f6d3 --- /dev/null +++ b/4AA-huge/test/GDQK-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 0.935 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.566 1.436 -0.927 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 N GLN A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 23 H GLN A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 24 CA GLN A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 25 HA GLN A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 26 CB GLN A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 27 HB2 GLN A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 28 HB3 GLN A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 29 CG GLN A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 30 HG2 GLN A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 31 HG3 GLN A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 32 CD GLN A 3 10.181 9.612 2.410 1.00 0.00 C +ATOM 33 OE1 GLN A 3 9.408 9.181 3.263 1.00 0.00 O +ATOM 34 NE2 GLN A 3 10.748 10.818 2.488 1.00 0.00 N +ATOM 35 HE21 GLN A 3 10.545 11.418 3.275 1.00 0.00 H +ATOM 36 HE22 GLN A 3 11.377 11.125 1.760 1.00 0.00 H +ATOM 37 C GLN A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 38 O GLN A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 39 N LYS A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 40 H LYS A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 41 CA LYS A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 42 HA LYS A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 43 CB LYS A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 44 HB2 LYS A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 45 HB3 LYS A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 46 CG LYS A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 47 HG2 LYS A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 48 HG3 LYS A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 49 CD LYS A 4 16.494 6.123 -2.427 1.00 0.00 C +ATOM 50 HD2 LYS A 4 16.133 5.095 -2.436 1.00 0.00 H +ATOM 51 HD3 LYS A 4 16.152 6.636 -3.326 1.00 0.00 H +ATOM 52 CE LYS A 4 18.019 6.126 -2.389 1.00 0.00 C +ATOM 53 HE2 LYS A 4 18.381 7.155 -2.380 1.00 0.00 H +ATOM 54 HE3 LYS A 4 18.362 5.613 -1.491 1.00 0.00 H +ATOM 55 NZ LYS A 4 18.540 5.434 -3.577 1.00 0.00 N +ATOM 56 HZ1 LYS A 4 18.222 5.910 -4.410 1.00 0.00 H +ATOM 57 HZ2 LYS A 4 19.549 5.436 -3.552 1.00 0.00 H +ATOM 58 HZ3 LYS A 4 18.205 4.481 -3.585 1.00 0.00 H +ATOM 59 C LYS A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 60 O LYS A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 61 OXT LYS A 4 15.741 8.908 0.044 1.00 0.00 O +TER 62 LYS A 4 +END diff --git a/4AA-huge/test/GDQK-traj-time.npy b/4AA-huge/test/GDQK-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..64c4f1a026fcb994902c51c47b3b261a32300b13 --- /dev/null +++ b/4AA-huge/test/GDQK-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a416fa4d77183d72c8b6cc7319bb4c97d582aac903ae40ef140d85e8e93f6d1e +size 136 diff --git a/4AA-huge/test/GHGA-traj-arrays.npz b/4AA-huge/test/GHGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bf2bea3709708782d254586d0651b799421f7a27 --- /dev/null +++ b/4AA-huge/test/GHGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4914a8d09e0556eb7a2155e76748d52d1f7fecd1fe03ce1dcfa283bef0620aee +size 1482098697 diff --git a/4AA-huge/test/GHGA-traj-state0.pdb b/4AA-huge/test/GHGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9690e38dea164a9cf61f866ebc174f5a7d90645a --- /dev/null +++ b/4AA-huge/test/GHGA-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-20 +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 1.434 -0.927 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.580 1.437 0.938 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 N GLY A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 28 H GLY A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 29 CA GLY A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 30 HA2 GLY A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 31 HA3 GLY A 3 9.916 7.166 0.890 1.00 0.00 H +ATOM 32 C GLY A 3 11.719 6.431 0.000 1.00 0.00 C +ATOM 33 O GLY A 3 12.215 5.306 0.000 1.00 0.00 O +ATOM 34 N ALA A 4 12.452 7.547 0.000 1.00 0.00 N +ATOM 35 H ALA A 4 11.998 8.449 0.000 1.00 0.00 H +ATOM 36 CA ALA A 4 13.901 7.511 0.000 1.00 0.00 C +ATOM 37 HA ALA A 4 14.252 6.989 0.890 1.00 0.00 H +ATOM 38 CB ALA A 4 14.432 6.787 -1.232 1.00 0.00 C +ATOM 39 HB1 ALA A 4 14.096 7.303 -2.131 1.00 0.00 H +ATOM 40 HB2 ALA A 4 15.522 6.775 -1.206 1.00 0.00 H +ATOM 41 HB3 ALA A 4 14.059 5.763 -1.241 1.00 0.00 H +ATOM 42 C ALA A 4 14.483 8.917 0.000 1.00 0.00 C +ATOM 43 O ALA A 4 13.743 9.899 0.000 1.00 0.00 O +ATOM 44 OXT ALA A 4 15.768 8.820 0.022 1.00 0.00 O +TER 45 ALA A 4 +END diff --git a/4AA-huge/test/GHGA-traj-time.npy b/4AA-huge/test/GHGA-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..9c24de5cd23285bdda581f7669ab5141a3c60f80 --- /dev/null +++ b/4AA-huge/test/GHGA-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5c811141b5c8dc5086f4eb36baac5614aa9c9aa616cf7cad56b526fc8b0e138c +size 136 diff --git a/4AA-huge/test/GIGP-traj-arrays.npz b/4AA-huge/test/GIGP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c25cadb7967e93b83218b6150f9260ed62873617 --- /dev/null +++ b/4AA-huge/test/GIGP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cdf07138c2fc5be56eb711b4fd7616d87e3f21ef9ebd5c744b482091d661609c +size 1681617764 diff --git a/4AA-huge/test/GIGP-traj-state0.pdb b/4AA-huge/test/GIGP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8df6939d58c5c9d8605c05c79976eb2912821cfd --- /dev/null +++ b/4AA-huge/test/GIGP-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-20 +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 1.425 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.561 1.435 -0.922 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 N GLY A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H GLY A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA GLY A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA2 GLY A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 HA3 GLY A 3 9.916 7.166 0.890 1.00 0.00 H +ATOM 34 C GLY A 3 11.719 6.431 0.000 1.00 0.00 C +ATOM 35 O GLY A 3 12.215 5.306 0.000 1.00 0.00 O +ATOM 36 N PRO A 4 12.452 7.547 0.000 1.00 0.00 N +ATOM 37 CD PRO A 4 11.840 8.870 0.000 1.00 0.00 C +ATOM 38 HD2 PRO A 4 11.539 9.132 1.014 1.00 0.00 H +ATOM 39 HD3 PRO A 4 10.965 8.866 -0.649 1.00 0.00 H +ATOM 40 CG PRO A 4 12.935 9.753 -0.522 1.00 0.00 C +ATOM 41 HG2 PRO A 4 12.914 10.701 0.016 1.00 0.00 H +ATOM 42 HG3 PRO A 4 12.789 9.938 -1.586 1.00 0.00 H +ATOM 43 CB PRO A 4 14.225 9.007 -0.276 1.00 0.00 C +ATOM 44 HB2 PRO A 4 14.732 9.442 0.586 1.00 0.00 H +ATOM 45 HB3 PRO A 4 14.863 9.095 -1.155 1.00 0.00 H +ATOM 46 CA PRO A 4 13.903 7.511 0.000 1.00 0.00 C +ATOM 47 HA PRO A 4 14.289 7.006 -0.886 1.00 0.00 H +ATOM 48 C PRO A 4 14.432 6.820 1.248 1.00 0.00 C +ATOM 49 O PRO A 4 13.658 6.325 2.064 1.00 0.00 O +ATOM 50 OXT PRO A 4 15.719 6.879 1.227 1.00 0.00 O +TER 51 PRO A 4 +END diff --git a/4AA-huge/test/GIGP-traj-time.npy b/4AA-huge/test/GIGP-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..77090cc73bfd0c1fec7587cb2321dbceba09d9e9 --- /dev/null +++ b/4AA-huge/test/GIGP-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4386e588fa6b6b46097c4779ed5a30dd70b8f43a9950d5714556e3a7cef8120b +size 136 diff --git a/4AA-huge/test/GRSG-traj-arrays.npz b/4AA-huge/test/GRSG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..46b28181458ef39926e8d84dd9a807ba7e2db1a8 --- /dev/null +++ b/4AA-huge/test/GRSG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:22a253110ee062acb1d9696439ad85604152fdd926312371a958373d039366fd +size 1748533707 diff --git a/4AA-huge/test/GRSG-traj-state0.pdb b/4AA-huge/test/GRSG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e50469385efca48831393059f13d98c236b16a51 --- /dev/null +++ b/4AA-huge/test/GRSG-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.588 1.441 0.945 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.553 1.439 -0.916 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 N SER A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 35 H SER A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 36 CA SER A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 37 HA SER A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 38 CB SER A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 39 HB2 SER A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 40 HB3 SER A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 41 OG SER A 3 10.494 8.684 1.197 1.00 0.00 O +ATOM 42 HG SER A 3 10.252 9.196 1.973 1.00 0.00 H +ATOM 43 C SER A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 44 O SER A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 45 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 46 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 47 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 48 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 49 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 50 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 51 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 52 OXT GLY A 4 15.721 8.898 -0.005 1.00 0.00 O +TER 53 GLY A 4 +END diff --git a/4AA-huge/test/GRSG-traj-time.npy b/4AA-huge/test/GRSG-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..76ca8761325cb6040cfdd7cc20d75ca1bc46c7d4 --- /dev/null +++ b/4AA-huge/test/GRSG-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c2ae19827824338adeb1fc92a52fdac77015011ae8cbffdb512115ba68541499 +size 136 diff --git a/4AA-huge/test/HALG-traj-arrays.npz b/4AA-huge/test/HALG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a61b0a0fd648517c653893ef0adb4b8e1410c98d --- /dev/null +++ b/4AA-huge/test/HALG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3a954cbba49968a1fc30d7f50d3741083238676b5ef786e8cab36087921956be +size 1878996470 diff --git a/4AA-huge/test/HALG-traj-state0.pdb b/4AA-huge/test/HALG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..30b8c1ab8272cdfa7b03b39114a68b4070949652 --- /dev/null +++ b/4AA-huge/test/HALG-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.491 1.308 0.834 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.648 1.451 -0.992 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 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 38 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 39 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 40 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 41 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 42 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 43 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 46 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 47 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 54 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 55 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 56 OXT GLY A 4 15.646 9.046 -0.010 1.00 0.00 O +TER 57 GLY A 4 +END diff --git a/4AA-huge/test/HALG-traj-time.npy b/4AA-huge/test/HALG-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..6583fb8e75df0109ef9589272b28ebcd455d6cc4 --- /dev/null +++ b/4AA-huge/test/HALG-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:021acbc2319d1c42fbb41ebc096883144ed04d2200e27b7476c26b5cd13559be +size 136 diff --git a/4AA-huge/test/IKSF-traj-arrays.npz b/4AA-huge/test/IKSF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a6f523781bc6c664ca4586e335be4456919c4b9d --- /dev/null +++ b/4AA-huge/test/IKSF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ad8aeb315d4ac4a954cdfbc4fb161cf535d496f666a0035bd4f4d7611d914be1 +size 2515941462 diff --git a/4AA-huge/test/IKSF-traj-state0.pdb b/4AA-huge/test/IKSF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..64435fa6c6537fe28ba5b7962a4854ce11322209 --- /dev/null +++ b/4AA-huge/test/IKSF-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.460 -1.087 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.262 0.605 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 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 49 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 50 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 51 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 52 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 53 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 63 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 64 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 65 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 66 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 67 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 68 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 69 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 70 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 71 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 72 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 73 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT PHE A 4 15.661 9.063 0.075 1.00 0.00 O +TER 76 PHE A 4 +END diff --git a/4AA-huge/test/IKSF-traj-time.npy b/4AA-huge/test/IKSF-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..2d39773d12ed84a13048878420883c848227e16e --- /dev/null +++ b/4AA-huge/test/IKSF-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:785480cd4b6a94bcd835c8d14deb5e98bf89cbbd222f1286a5733873bc8dd074 +size 136 diff --git a/4AA-huge/test/IMYP-2-traj-arrays.npz b/4AA-huge/test/IMYP-2-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..af2e581784749af52c1a96383e95d99e5eed8475 --- /dev/null +++ b/4AA-huge/test/IMYP-2-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:11576654a038f1ebe22c0051579c5247780f8329162de4b7441bbc8d78c0fab5 +size 2477580580 diff --git a/4AA-huge/test/IMYP-2-traj-state0.pdb b/4AA-huge/test/IMYP-2-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b076ae465df91ca2cb9048ec52a658a1117c5e37 --- /dev/null +++ b/4AA-huge/test/IMYP-2-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-23 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.795 1.465 -1.082 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.333 1.248 0.613 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 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 47 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 48 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 49 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 50 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 51 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 52 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 53 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 54 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 55 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 56 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 57 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 58 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 62 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 63 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 64 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 65 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 66 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 67 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 68 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 69 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 70 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 71 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 72 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 73 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 74 OXT PRO A 4 15.667 7.077 1.226 1.00 0.00 O +TER 75 PRO A 4 +END diff --git a/4AA-huge/test/IMYP-2-traj-time.npy b/4AA-huge/test/IMYP-2-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..acfd884ea32c85edcbbce26c36643acb4194ae0b --- /dev/null +++ b/4AA-huge/test/IMYP-2-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8b5d7cc032ced214fb351dc6657b5cf6962797b735cd4a042c74f229fb82bfc6 +size 136 diff --git a/4AA-huge/test/IMYP-traj-arrays.npz b/4AA-huge/test/IMYP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a003b663ffad4575161fc757dff41980e5086502 --- /dev/null +++ b/4AA-huge/test/IMYP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4bb9792ae05d06689f65e4285a90242420e2c051ccee54e65b90775dbf483218 +size 2477401891 diff --git a/4AA-huge/test/IMYP-traj-state0.pdb b/4AA-huge/test/IMYP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..12d430da8ae7b91c96f895cddeffac1135d2dd63 --- /dev/null +++ b/4AA-huge/test/IMYP-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.795 1.465 -1.082 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.333 1.248 0.613 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 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 47 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 48 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 49 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 50 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 51 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 52 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 53 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 54 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 55 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 56 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 57 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 58 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 62 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 63 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 64 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 65 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 66 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 67 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 68 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 69 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 70 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 71 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 72 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 73 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 74 OXT PRO A 4 15.667 7.077 1.226 1.00 0.00 O +TER 75 PRO A 4 +END diff --git a/4AA-huge/test/IMYP-traj-time.npy b/4AA-huge/test/IMYP-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..278e1f579724a7d00e9da2c85fb8f1abe7d715e8 --- /dev/null +++ b/4AA-huge/test/IMYP-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fc28331114dc179244991b427e2ac161e9e9cc532ff33ac5c2f76b6ab750e1f4 +size 136 diff --git a/4AA-huge/test/ITQD-traj-arrays.npz b/4AA-huge/test/ITQD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e1d5299c05779fa62f656944b45ad04e80dad6cb --- /dev/null +++ b/4AA-huge/test/ITQD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0eb6d29a68cd1f8ecd6cac8e7eb62d6920a0d7dee67ccf32fc74ecfcef48dfe4 +size 2181212306 diff --git a/4AA-huge/test/ITQD-traj-state0.pdb b/4AA-huge/test/ITQD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0cfbb5b28f9df7d977a63ac0ba3491389ac04505 --- /dev/null +++ b/4AA-huge/test/ITQD-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.332 1.250 0.612 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.788 1.462 -1.079 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 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 47 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 48 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 49 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 50 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 51 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 61 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 62 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 63 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ASP A 4 15.664 9.059 0.079 1.00 0.00 O +TER 66 ASP A 4 +END diff --git a/4AA-huge/test/ITQD-traj-time.npy b/4AA-huge/test/ITQD-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..9698143be9cf9136ac5adfb2cd1ff068a8342b37 --- /dev/null +++ b/4AA-huge/test/ITQD-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:729ddb5b5d274397c29ef22d0600770e4ccbabea130a613768a3abe2b4ee5f90 +size 136 diff --git a/4AA-huge/test/IVNE-traj-arrays.npz b/4AA-huge/test/IVNE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8623bf63cf26ed03adcb6e1e1498e0f7d2e53b3d --- /dev/null +++ b/4AA-huge/test/IVNE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4f13c6fc4dd28afc3425582f6ae5f3b930ce7c5a96de51be36f41b575c7376c1 +size 2245769203 diff --git a/4AA-huge/test/IVNE-traj-state0.pdb b/4AA-huge/test/IVNE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..158557da9936f865a4080b6677b9d9061d5768e0 --- /dev/null +++ b/4AA-huge/test/IVNE-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.461 -1.083 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.332 1.249 0.613 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 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 46 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 47 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 48 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 49 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 50 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 60 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 61 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 62 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 63 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 64 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 65 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT GLU A 4 15.666 9.056 0.053 1.00 0.00 O +TER 68 GLU A 4 +END diff --git a/4AA-huge/test/IVNE-traj-time.npy b/4AA-huge/test/IVNE-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..f83739f6b437c1536b51d59b646f00d5f33fd8d2 --- /dev/null +++ b/4AA-huge/test/IVNE-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d7d27cdcecc11273ab3dd88b80b0f261917908d64029811568a4b36101563691 +size 136 diff --git a/4AA-huge/test/KAEG-traj-arrays.npz b/4AA-huge/test/KAEG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0fa22e23080dfd620064ffd4f6949c5b256b7cb5 --- /dev/null +++ b/4AA-huge/test/KAEG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8bbf72f33de1272f543390c279f5b84535d5de3b12efa3f5b6e0c933e8420548 +size 1911296760 diff --git a/4AA-huge/test/KAEG-traj-state0.pdb b/4AA-huge/test/KAEG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5a16fd9ae9f33400ec4faf277cda3bb09a29fa5e --- /dev/null +++ b/4AA-huge/test/KAEG-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-20 +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 1.297 0.829 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.645 1.439 -0.989 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 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 43 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 44 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 45 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 46 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 47 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 48 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 55 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 56 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 57 OXT GLY A 4 15.647 9.043 -0.015 1.00 0.00 O +TER 58 GLY A 4 +END diff --git a/4AA-huge/test/KAEG-traj-time.npy b/4AA-huge/test/KAEG-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..59396a0bfb213f02967953170c7b8b8e55a87355 --- /dev/null +++ b/4AA-huge/test/KAEG-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d98d98e1c71225db309287f6e1ba16c7bbeac60cb4526f1dbb54ead22bf0f5b0 +size 136 diff --git a/4AA-huge/test/KKQF-traj-arrays.npz b/4AA-huge/test/KKQF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2292d68a4a899ed6fc6bf243c389c02101a66764 --- /dev/null +++ b/4AA-huge/test/KKQF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:615497a69d2db703c2ca1a3b83a2253ef95b547470f240d393e42748a728b9f8 +size 2810591311 diff --git a/4AA-huge/test/KKQF-traj-state0.pdb b/4AA-huge/test/KKQF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fc1ce13d12c321b2f716a347c853e20c1436ce7f --- /dev/null +++ b/4AA-huge/test/KKQF-traj-state0.pdb @@ -0,0 +1,87 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.440 -0.991 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 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 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 48 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 49 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 50 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 51 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 52 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 53 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 54 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 55 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 56 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 57 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 58 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 59 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 60 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 61 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 62 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 63 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 64 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 65 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 66 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 67 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 68 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 69 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 70 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 71 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 72 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 73 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 74 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 75 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 76 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 77 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 78 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 79 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 80 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 81 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 82 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 83 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 84 OXT PHE A 4 15.662 9.064 0.059 1.00 0.00 O +TER 85 PHE A 4 +END diff --git a/4AA-huge/test/KKQF-traj-time.npy b/4AA-huge/test/KKQF-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..b46e5801784e7631e4d7ff03a3efa504bcd82884 --- /dev/null +++ b/4AA-huge/test/KKQF-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ecd760e3e84986cd32cfb843717d925ab7874af35d700eb0468e1be1e9c7a3c4 +size 136 diff --git a/4AA-huge/test/KVLI-traj-arrays.npz b/4AA-huge/test/KVLI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1d60d3573a49ad192a5adc6a07772848a534b7c9 --- /dev/null +++ b/4AA-huge/test/KVLI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6962d6ec4ac0ee0033b50e6cdf82bdc3ee94bfc2c7a44fc5b90da687df89441f +size 2646697631 diff --git a/4AA-huge/test/KVLI-traj-state0.pdb b/4AA-huge/test/KVLI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..054a1c355b4a4c2f6efaa13c61eba05d6b7e8784 --- /dev/null +++ b/4AA-huge/test/KVLI-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 1.300 0.830 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.645 1.441 -0.989 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 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 65 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 66 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 67 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 68 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 69 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 70 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 71 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 72 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 73 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 74 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 75 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 76 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 77 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT ILE A 4 15.666 9.056 0.061 1.00 0.00 O +TER 80 ILE A 4 +END diff --git a/4AA-huge/test/KVLI-traj-time.npy b/4AA-huge/test/KVLI-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..dd4a5c47e73da7de9abb59bad4217efd937e3808 --- /dev/null +++ b/4AA-huge/test/KVLI-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0c4ccdf68dd8414dc0cdc118e9e307c04cc465a5c82ee9bc6aaf06f61a38c2a9 +size 136 diff --git a/4AA-huge/test/KYGS-traj-arrays.npz b/4AA-huge/test/KYGS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7e0c15e456c237cb0c83ccf988e4b1675dd22efa --- /dev/null +++ b/4AA-huge/test/KYGS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f5e97fd1ff401644647d9b183ec95d79bda42e6c411c89c2bdf51ecd54d58419 +size 2147756106 diff --git a/4AA-huge/test/KYGS-traj-state0.pdb b/4AA-huge/test/KYGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1d758c82da67ba6f2cfa82c0d9dd529f8c4ff26b --- /dev/null +++ b/4AA-huge/test/KYGS-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-20 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.484 1.297 0.824 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.656 1.441 -0.997 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 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 51 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 52 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 53 N SER A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 54 H SER A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 55 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 56 HA SER A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 57 CB SER A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 58 HB2 SER A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 59 HB3 SER A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 60 OG SER A 4 15.813 6.917 -1.197 1.00 0.00 O +ATOM 61 HG SER A 4 16.153 6.465 -1.973 1.00 0.00 H +ATOM 62 C SER A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 63 O SER A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 64 OXT SER A 4 15.694 8.979 0.052 1.00 0.00 O +TER 65 SER A 4 +END diff --git a/4AA-huge/test/KYGS-traj-time.npy b/4AA-huge/test/KYGS-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..7a3c3ced2b55c8c833a4c5fcbe67e29c9b347396 --- /dev/null +++ b/4AA-huge/test/KYGS-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:18b6863027793148a71442f503fb0d67784700a9ed5fd7b376342662595fd151 +size 136 diff --git a/4AA-huge/test/LCFS-traj-arrays.npz b/4AA-huge/test/LCFS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b91c387d5e590fd5178b135efc4e8c5a8c8e91df --- /dev/null +++ b/4AA-huge/test/LCFS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2a90ab5d6b928b7700f4f0e67333cc14c850c916b5f72480521cd39a2a5a16b0 +size 2147589007 diff --git a/4AA-huge/test/LCFS-traj-state0.pdb b/4AA-huge/test/LCFS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..76ff3f41aca7601c2af1093077a1fec2a0b0ccb4 --- /dev/null +++ b/4AA-huge/test/LCFS-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 1.295 0.836 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.643 1.429 -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 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 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 41 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 42 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 43 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 44 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 45 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 46 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 47 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 48 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 49 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 50 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 51 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 61 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 62 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 63 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 64 OXT SER A 4 15.667 9.050 0.012 1.00 0.00 O +TER 65 SER A 4 +END diff --git a/4AA-huge/test/LCFS-traj-time.npy b/4AA-huge/test/LCFS-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..c8f583ad29b6abd34bd061c4789905768243cb82 --- /dev/null +++ b/4AA-huge/test/LCFS-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4f3df52744a3c0c0ede0e100824929596cd839302a2545f2b1c45305b30e191e +size 136 diff --git a/4AA-huge/test/LPEM-traj-arrays.npz b/4AA-huge/test/LPEM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d70bbe7e5bf11295b8840db3f0abfb24c08e0210 --- /dev/null +++ b/4AA-huge/test/LPEM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f494275a6be9bb5f7fad7e9c7184b48474a04df7f50ed9ec227c290c0a61b1c3 +size 2282887905 diff --git a/4AA-huge/test/LPEM-traj-state0.pdb b/4AA-huge/test/LPEM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..18933c72a025bb75aa68d68ba9d9de23726165c3 --- /dev/null +++ b/4AA-huge/test/LPEM-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 1.429 -0.990 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.483 1.293 0.822 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 N GLU A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 37 H GLU A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 38 CA GLU A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 39 HA GLU A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 40 CB GLU A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 41 HB2 GLU A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 42 HB3 GLU A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 43 CG GLU A 3 10.520 0.460 3.826 1.00 0.00 C +ATOM 44 HG2 GLU A 3 11.598 0.592 3.733 1.00 0.00 H +ATOM 45 HG3 GLU A 3 10.170 0.958 4.730 1.00 0.00 H +ATOM 46 CD GLU A 3 10.195 -1.030 3.907 1.00 0.00 C +ATOM 47 OE1 GLU A 3 10.971 -1.822 3.310 1.00 0.00 O +ATOM 48 OE2 GLU A 3 9.173 -1.361 4.566 1.00 0.00 O +ATOM 49 C GLU A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 50 O GLU A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 51 N MET A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 52 H MET A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 53 CA MET A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 54 HA MET A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 55 CB MET A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 56 HB2 MET A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 57 HB3 MET A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 58 CG MET A 4 15.827 3.708 3.555 1.00 0.00 C +ATOM 59 HG2 MET A 4 16.175 3.205 4.457 1.00 0.00 H +ATOM 60 HG3 MET A 4 16.225 3.198 2.678 1.00 0.00 H +ATOM 61 SD MET A 4 16.413 5.421 3.564 1.00 0.00 S +ATOM 62 CE MET A 4 18.171 5.145 3.614 1.00 0.00 C +ATOM 63 HE1 MET A 4 18.475 4.578 2.735 1.00 0.00 H +ATOM 64 HE2 MET A 4 18.689 6.104 3.624 1.00 0.00 H +ATOM 65 HE3 MET A 4 18.426 4.585 4.514 1.00 0.00 H +ATOM 66 C MET A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 67 O MET A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 68 OXT MET A 4 15.656 1.600 4.728 1.00 0.00 O +TER 69 MET A 4 +END diff --git a/4AA-huge/test/LPEM-traj-time.npy b/4AA-huge/test/LPEM-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..359a0ee3d9c5f7b5159ab1ebffff176185c9aada --- /dev/null +++ b/4AA-huge/test/LPEM-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4e7b52353c0108f6b899b9616e31b20b012c1c38c17e5c11346b7b85ac1144c9 +size 136 diff --git a/4AA-huge/test/LVPS-traj-arrays.npz b/4AA-huge/test/LVPS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dab732194b92e7107293f8258df34890abdca226 --- /dev/null +++ b/4AA-huge/test/LVPS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e169fdc6b48845cfb4741aa1b945e6ab00617ac697a397ef4a26d6550b16431b +size 2116149133 diff --git a/4AA-huge/test/LVPS-traj-state0.pdb b/4AA-huge/test/LVPS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..619ff433e3a68b958ea5e87e0136b909be974bcf --- /dev/null +++ b/4AA-huge/test/LVPS-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.641 1.439 -0.986 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.497 1.288 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 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 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 40 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 41 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 42 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 43 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 44 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 45 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 46 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 47 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 48 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 49 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 50 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 51 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 52 N SER A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 53 H SER A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 54 CA SER A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 55 HA SER A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 56 CB SER A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 57 HB2 SER A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 58 HB3 SER A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 59 OG SER A 4 8.428 10.720 -3.762 1.00 0.00 O +ATOM 60 HG SER A 4 7.498 10.953 -3.813 1.00 0.00 H +ATOM 61 C SER A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 62 O SER A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 63 OXT SER A 4 10.698 11.503 -3.521 1.00 0.00 O +TER 64 SER A 4 +END diff --git a/4AA-huge/test/LVPS-traj-time.npy b/4AA-huge/test/LVPS-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..10cff7c1115f8f7958fbe88bc49b36bec95ee900 --- /dev/null +++ b/4AA-huge/test/LVPS-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:487119ce9334281ad634db789f011e2b7681b8d79d720f4dd27fa02cf8d4495c +size 136 diff --git a/4AA-huge/test/LYVI-traj-arrays.npz b/4AA-huge/test/LYVI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a37dca4757de6b8d045d40303326522164c53cd7 --- /dev/null +++ b/4AA-huge/test/LYVI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:45a023c0ae362ca63203a69095822948414ec56a1d76d1ff5ef530e8ef79e5ce +size 2615683491 diff --git a/4AA-huge/test/LYVI-traj-state0.pdb b/4AA-huge/test/LYVI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a9aa37e939933f0041195e80c51117dd680399c7 --- /dev/null +++ b/4AA-huge/test/LYVI-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.493 1.298 0.833 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.645 1.433 -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 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 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 50 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 51 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 52 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 53 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 54 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 55 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 56 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 57 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 64 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 65 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 66 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 67 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 68 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 69 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 70 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 71 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 72 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 73 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 74 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 75 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 76 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT ILE A 4 15.667 9.054 0.065 1.00 0.00 O +TER 79 ILE A 4 +END diff --git a/4AA-huge/test/LYVI-traj-time.npy b/4AA-huge/test/LYVI-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..234b7b91aa7f92a909cd04ffb6e1436570a0e11d --- /dev/null +++ b/4AA-huge/test/LYVI-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:24906d9948bd40334b8f180512cd0ef948e6955596982b0548e1016e6598e41e +size 136 diff --git a/4AA-huge/test/MDTS-traj-arrays.npz b/4AA-huge/test/MDTS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cf432171f148aaf4cd999885626a2f9152161cd8 --- /dev/null +++ b/4AA-huge/test/MDTS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:604d3ed350825eb3c8563fd7523d38fa29d0acaccb5967372880401ed4693ca5 +size 1915244075 diff --git a/4AA-huge/test/MDTS-traj-state0.pdb b/4AA-huge/test/MDTS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b3f1b1138d29dc9c3daa92168a5df0dfb7eb2d86 --- /dev/null +++ b/4AA-huge/test/MDTS-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.303 0.832 1.00 0.00 H +ATOM 3 H3 MET A 1 2.649 1.439 -0.991 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 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 38 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 39 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 40 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 41 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 42 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 43 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 44 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 54 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 55 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT SER A 4 15.666 9.047 0.050 1.00 0.00 O +TER 58 SER A 4 +END diff --git a/4AA-huge/test/MDTS-traj-time.npy b/4AA-huge/test/MDTS-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..40dba9519469ac336a25974dfe01d500cbd586c8 --- /dev/null +++ b/4AA-huge/test/MDTS-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cacc1d2a1b9c05e0db462204757db71b55a4ee6121834242aafc2a388ecd5031 +size 136 diff --git a/4AA-huge/test/MFLL-traj-arrays.npz b/4AA-huge/test/MFLL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d62447808fc9927944a4519497b202da0f2ed7fb --- /dev/null +++ b/4AA-huge/test/MFLL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fdf89aa232394cda59805e2ab8dce3f72f87aa9571f98cbd1d4e63402e529a5d +size 2614781593 diff --git a/4AA-huge/test/MFLL-traj-state0.pdb b/4AA-huge/test/MFLL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f960bc165aea800cb1b7ae723b5f33efdaff5a22 --- /dev/null +++ b/4AA-huge/test/MFLL-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 1.312 0.837 1.00 0.00 H +ATOM 3 H3 MET A 1 2.651 1.437 -0.993 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 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 46 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 48 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 49 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 50 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 51 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 52 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 53 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 54 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 55 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 56 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 57 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 61 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 62 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 63 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 64 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 65 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 67 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 68 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 69 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 70 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 71 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 72 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 73 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 74 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 75 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 76 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT LEU A 4 15.666 9.066 0.048 1.00 0.00 O +TER 79 LEU A 4 +END diff --git a/4AA-huge/test/MFLL-traj-time.npy b/4AA-huge/test/MFLL-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..656f65116b1674f1a79e6c8338466af63db76413 --- /dev/null +++ b/4AA-huge/test/MFLL-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a3f2a148c6c6813a8f4c16390af95fc23e41adfdd656843159fdc66a2fdd3770 +size 136 diff --git a/4AA-huge/test/MTNS-traj-arrays.npz b/4AA-huge/test/MTNS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ac93d6d90a3ff6eef1499b72b1f487b00c3c1478 --- /dev/null +++ b/4AA-huge/test/MTNS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:045a0d9372e1fab6382bd753f7b2bf6bb287c005151093afe16388ce21db549b +size 1979234252 diff --git a/4AA-huge/test/MTNS-traj-state0.pdb b/4AA-huge/test/MTNS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..e9266db65f93b87170f460f56181c6e619f0724d --- /dev/null +++ b/4AA-huge/test/MTNS-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.446 -0.977 1.00 0.00 H +ATOM 3 H3 MET A 1 2.502 1.301 0.843 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 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 42 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 43 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 44 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 45 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 46 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 56 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 57 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT SER A 4 15.666 9.052 0.037 1.00 0.00 O +TER 60 SER A 4 +END diff --git a/4AA-huge/test/MTNS-traj-time.npy b/4AA-huge/test/MTNS-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..c766fbc7d6716806f2e63e60baf7c65fc258a236 --- /dev/null +++ b/4AA-huge/test/MTNS-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:25d0faad1621807b3c906e899e894973e009ef869859fa3c311f482011c80f3c +size 136 diff --git a/4AA-huge/test/NKTK-traj-arrays.npz b/4AA-huge/test/NKTK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..69e54e33dce3028635312984f0878c343246f996 --- /dev/null +++ b/4AA-huge/test/NKTK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a5aaeed1c65edc9fe15459a3e12bc4b63810c0f100288410efa9bc39e833dd38 +size 2514014622 diff --git a/4AA-huge/test/NKTK-traj-state0.pdb b/4AA-huge/test/NKTK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7d08011aa6777502afa8fbab162dc7d5d5fcd4f3 --- /dev/null +++ b/4AA-huge/test/NKTK-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.309 0.835 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.641 1.439 -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 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 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 45 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 46 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 47 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 48 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 49 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 50 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 51 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 67 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 68 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 69 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 70 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 71 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 72 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 73 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LYS A 4 15.665 9.049 0.063 1.00 0.00 O +TER 76 LYS A 4 +END diff --git a/4AA-huge/test/NKTK-traj-time.npy b/4AA-huge/test/NKTK-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..7d61b2b25d8e2dfdf942a6d0238e804c2a8c7e84 --- /dev/null +++ b/4AA-huge/test/NKTK-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:696320f094e68266eeb2356084a62f64265cf7b76a09d66ccfe1f49fa9f8a3b5 +size 136 diff --git a/4AA-huge/test/NQFM-traj-arrays.npz b/4AA-huge/test/NQFM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..cccfa768e3a30c6a8400113a71a32622f9187e65 --- /dev/null +++ b/4AA-huge/test/NQFM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f5c51f1afc2abc55be62be8192ffdad254e28fe319c060d77bdc58c78fd610c9 +size 2378926610 diff --git a/4AA-huge/test/NQFM-traj-state0.pdb b/4AA-huge/test/NQFM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..af9d87dd9c5c5bf9b2de6a652fb80770f187c155 --- /dev/null +++ b/4AA-huge/test/NQFM-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-20 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.502 1.307 0.844 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.635 1.447 -0.982 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 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 42 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 43 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 44 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 45 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 46 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 47 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 48 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 49 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 50 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 51 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 52 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 65 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 66 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 67 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 68 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 69 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT MET A 4 15.667 9.052 0.021 1.00 0.00 O +TER 72 MET A 4 +END diff --git a/4AA-huge/test/NQFM-traj-time.npy b/4AA-huge/test/NQFM-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..230b8f021ac446449816032e48f709a0c7448adf --- /dev/null +++ b/4AA-huge/test/NQFM-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c0489fc7eb034f49302f87a1a5a09b032652ca7ef77facd059e8934390a91bc2 +size 136 diff --git a/4AA-huge/test/QADY-traj-arrays.npz b/4AA-huge/test/QADY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b5305a3bd84e3e512e212261b3fa1b53617d4a1f --- /dev/null +++ b/4AA-huge/test/QADY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1750bf6fff785c53f54ddefd5aae5e32c05050d7cfa19de8e5536584a45b5140 +size 2113483368 diff --git a/4AA-huge/test/QADY-traj-state0.pdb b/4AA-huge/test/QADY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5f0cb53c4b096171bc7e5b9520ca8779c6151452 --- /dev/null +++ b/4AA-huge/test/QADY-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 1.305 0.836 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.645 1.446 -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 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 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 38 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 39 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 40 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 50 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 51 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 52 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 53 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 54 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 55 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 56 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 57 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 58 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 59 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 60 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 61 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT TYR A 4 15.661 9.070 0.055 1.00 0.00 O +TER 64 TYR A 4 +END diff --git a/4AA-huge/test/QADY-traj-time.npy b/4AA-huge/test/QADY-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..40bb9a18f62086928ef7a1ae5263981c8634b80c --- /dev/null +++ b/4AA-huge/test/QADY-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fc09e670373e88c916d555c0fd5e059df89a633d6f5aade45d33b6c9d5883d75 +size 136 diff --git a/4AA-huge/test/QDED-traj-arrays.npz b/4AA-huge/test/QDED-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b292027fca930cfd9d16262a38b608ffa392283b --- /dev/null +++ b/4AA-huge/test/QDED-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f3c98a77bd7da9d105097a638194b694db0e1feede5e09dad35b2de991627727 +size 1978471198 diff --git a/4AA-huge/test/QDED-traj-state0.pdb b/4AA-huge/test/QDED-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..671ff746a000b8a282aa22bcc69f493aef94c65a --- /dev/null +++ b/4AA-huge/test/QDED-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-20 +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 1.443 -0.991 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.487 1.302 0.829 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 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 40 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 41 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 42 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 43 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 44 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 45 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 55 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 56 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 57 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ASP A 4 15.664 9.060 0.084 1.00 0.00 O +TER 60 ASP A 4 +END diff --git a/4AA-huge/test/QDED-traj-time.npy b/4AA-huge/test/QDED-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..01709f48a8e004cfe759120cd65318c33f154f81 --- /dev/null +++ b/4AA-huge/test/QDED-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cf90e8f05151e4e46f38411074c957334419827c60fb2e94ca1617ed9d05cdf1 +size 136 diff --git a/4AA-huge/test/QISD-traj-arrays.npz b/4AA-huge/test/QISD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e9e5468869da11eb77b8254a08fc0e3c3a4fce88 --- /dev/null +++ b/4AA-huge/test/QISD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:387ee2bb3630c581d5dbee718ee77f633103e76430205d348b6136601fecf61e +size 2082187713 diff --git a/4AA-huge/test/QISD-traj-state0.pdb b/4AA-huge/test/QISD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..237c0b46784bbaf33a94ae700cdea1e78726328c --- /dev/null +++ b/4AA-huge/test/QISD-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.635 1.451 -0.983 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.502 1.298 0.842 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 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 47 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 48 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 58 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 59 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 60 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT ASP A 4 15.663 9.058 0.094 1.00 0.00 O +TER 63 ASP A 4 +END diff --git a/4AA-huge/test/QISD-traj-time.npy b/4AA-huge/test/QISD-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..4e2b5af55b535568a48592e8173b644689543c31 --- /dev/null +++ b/4AA-huge/test/QISD-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0e6600e01857423ea4e52162673dc9302e9cc0f8b56725dfc539b7b00f40873e +size 136 diff --git a/4AA-huge/test/RGSP-traj-arrays.npz b/4AA-huge/test/RGSP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2801eec0ec9d874582672bec4b87873daf700b33 --- /dev/null +++ b/4AA-huge/test/RGSP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a00260bbbf88a91120ba52c06608017ddd34220b106c85b2251c515de81a912a +size 1977367617 diff --git a/4AA-huge/test/RGSP-traj-state0.pdb b/4AA-huge/test/RGSP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..03ff58e411240c55c5cfab8980e63249b8fcec3c --- /dev/null +++ b/4AA-huge/test/RGSP-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-20 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.647 1.446 -0.991 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.489 1.301 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 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 N SER A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 35 H SER A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 36 CA SER A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 37 HA SER A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 38 CB SER A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 39 HB2 SER A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 40 HB3 SER A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 41 OG SER A 3 10.361 8.797 1.197 1.00 0.00 O +ATOM 42 HG SER A 3 10.108 9.303 1.973 1.00 0.00 H +ATOM 43 C SER A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 44 O SER A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 45 N PRO A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 46 CD PRO A 4 11.675 9.035 0.000 1.00 0.00 C +ATOM 47 HD2 PRO A 4 11.365 9.286 1.014 1.00 0.00 H +ATOM 48 HD3 PRO A 4 10.800 8.999 -0.649 1.00 0.00 H +ATOM 49 CG PRO A 4 12.736 9.958 -0.522 1.00 0.00 C +ATOM 50 HG2 PRO A 4 12.681 10.904 0.016 1.00 0.00 H +ATOM 51 HG3 PRO A 4 12.584 10.136 -1.586 1.00 0.00 H +ATOM 52 CB PRO A 4 14.053 9.260 -0.276 1.00 0.00 C +ATOM 53 HB2 PRO A 4 14.543 9.713 0.586 1.00 0.00 H +ATOM 54 HB3 PRO A 4 14.688 9.370 -1.155 1.00 0.00 H +ATOM 55 CA PRO A 4 13.786 7.753 0.000 1.00 0.00 C +ATOM 56 HA PRO A 4 14.190 7.262 -0.886 1.00 0.00 H +ATOM 57 C PRO A 4 14.340 7.082 1.248 1.00 0.00 C +ATOM 58 O PRO A 4 13.584 6.558 2.064 1.00 0.00 O +ATOM 59 OXT PRO A 4 15.624 7.183 1.227 1.00 0.00 O +TER 60 PRO A 4 +END diff --git a/4AA-huge/test/RGSP-traj-time.npy b/4AA-huge/test/RGSP-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..75078f9e18c747ef2929105255d2d187b575d4f4 --- /dev/null +++ b/4AA-huge/test/RGSP-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2c5a88cada207d4d6e6b1c059e74b8506c4fb9b14e71cd572c03ce73c67c195d +size 136 diff --git a/4AA-huge/test/RYDT-traj-arrays.npz b/4AA-huge/test/RYDT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9be818c982ba6e0ebf4142d13eb9e3aafb24a035 --- /dev/null +++ b/4AA-huge/test/RYDT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5dab1191a3a8134907456dfb0304d1935e768faa9d3b48245f49b5b0a26ec6a9 +size 2480251903 diff --git a/4AA-huge/test/RYDT-traj-state0.pdb b/4AA-huge/test/RYDT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4e5bea0e5ca37191d5cd812b57bc6637c83d6e7a --- /dev/null +++ b/4AA-huge/test/RYDT-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.302 0.828 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.650 1.442 -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 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 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 49 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 50 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 51 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 52 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 53 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 54 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 55 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 56 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 57 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 58 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 66 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 67 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 68 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 69 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 70 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 71 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 72 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT THR A 4 15.668 9.046 0.020 1.00 0.00 O +TER 75 THR A 4 +END diff --git a/4AA-huge/test/RYDT-traj-time.npy b/4AA-huge/test/RYDT-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..255d591651e222636de1c031511467fee3dc37b8 --- /dev/null +++ b/4AA-huge/test/RYDT-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14da43eccab1f6d031761c187ba55548de5664f9a4ee13e144b5fda5a208616b +size 136 diff --git a/4AA-huge/test/SACG-traj-arrays.npz b/4AA-huge/test/SACG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1f131cf7a9679f792945e1f4057ce31f854dbc0a --- /dev/null +++ b/4AA-huge/test/SACG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:310879973c5c9f803586189b6324f067c6f9172bf2e8e04517c10478972b28b9 +size 1413672277 diff --git a/4AA-huge/test/SACG-traj-state0.pdb b/4AA-huge/test/SACG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b6880e4505044d76b3370a7e24a527051b51ece2 --- /dev/null +++ b/4AA-huge/test/SACG-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.311 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.644 1.449 -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 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 32 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 33 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 34 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 35 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 36 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 37 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 38 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 39 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 40 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 41 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 42 OXT GLY A 4 15.647 9.042 -0.008 1.00 0.00 O +TER 43 GLY A 4 +END diff --git a/4AA-huge/test/SACG-traj-time.npy b/4AA-huge/test/SACG-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..02024ea5695dace020fc50680f43cf1ffc1e0ed8 --- /dev/null +++ b/4AA-huge/test/SACG-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:59a0013e686b026c6fb14cf251c09bd31ce50350ae3fc9a247a9eb6446170981 +size 136 diff --git a/4AA-huge/test/SAEL-traj-arrays.npz b/4AA-huge/test/SAEL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b1c0364f29727025dd953f53cbbb82a4c92075d8 --- /dev/null +++ b/4AA-huge/test/SAEL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f6b09c9490b37e572a86f4432b049383aacb547dd53042da58b9c5fc307efc09 +size 1946883083 diff --git a/4AA-huge/test/SAEL-traj-state0.pdb b/4AA-huge/test/SAEL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b115b71d3d0982f05f68664d9e723248bcd42412 --- /dev/null +++ b/4AA-huge/test/SAEL-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 1.447 -0.987 1.00 0.00 H +ATOM 3 H3 SER A 1 2.497 1.303 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 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 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 29 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 30 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 31 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 32 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 33 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 34 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 35 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 36 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 37 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 38 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 39 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 40 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 41 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 42 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 43 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 44 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 45 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 46 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 47 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 48 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 49 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 50 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 51 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 52 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 53 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 54 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 55 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 56 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT LEU A 4 15.666 9.062 0.043 1.00 0.00 O +TER 59 LEU A 4 +END diff --git a/4AA-huge/test/SAEL-traj-time.npy b/4AA-huge/test/SAEL-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..c89b214ebdae227e2d36517dbdc9bc4710ed97f5 --- /dev/null +++ b/4AA-huge/test/SAEL-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6f9f751b49b62fa88c0622de710b55853c3c89bca450f84303a0777c6609fb42 +size 136 diff --git a/4AA-huge/test/SKDI-traj-arrays.npz b/4AA-huge/test/SKDI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..98ee8b68a66f17f1a4f15f5ffed2df80038ba8ca --- /dev/null +++ b/4AA-huge/test/SKDI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e61bad24a078e5c70c94b67534b6d56777df9dc225c8f21342a5b27df176a98d +size 2248781864 diff --git a/4AA-huge/test/SKDI-traj-state0.pdb b/4AA-huge/test/SKDI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..516d48bd7320f333d52f279d213893eeb3ba32ab --- /dev/null +++ b/4AA-huge/test/SKDI-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-19 +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 1.304 0.836 1.00 0.00 H +ATOM 3 H3 SER A 1 2.646 1.448 -0.990 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 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 44 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 45 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 46 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 53 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 54 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 55 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 56 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 57 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 58 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 59 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 60 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 61 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 62 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 63 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 64 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 65 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ILE A 4 15.667 9.056 0.052 1.00 0.00 O +TER 68 ILE A 4 +END diff --git a/4AA-huge/test/SKDI-traj-time.npy b/4AA-huge/test/SKDI-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..b73fbdc0741c82dfd9ca7f30c68fa3e6d83311bb --- /dev/null +++ b/4AA-huge/test/SKDI-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e07eb6ebbcecfc0c21d0be52ebb70633ffafc3d56d1c51adc3c5f1256ae82ab9 +size 136 diff --git a/4AA-huge/test/SKGG-traj-arrays.npz b/4AA-huge/test/SKGG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b6e27af6df2dafa91a461dbc8530b920cdd76d56 --- /dev/null +++ b/4AA-huge/test/SKGG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c450637ad708ddc51be4f00137b3e5fd91140341b6bc3c31564a99b29a19bca8 +size 1683728759 diff --git a/4AA-huge/test/SKGG-traj-state0.pdb b/4AA-huge/test/SKGG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9fc107ba688e397a3fe6333d55cbbd12df55be82 --- /dev/null +++ b/4AA-huge/test/SKGG-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 2.642 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 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 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 41 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 42 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 43 N GLY A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 44 H GLY A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 45 CA GLY A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 46 HA2 GLY A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 47 HA3 GLY A 4 14.200 7.114 -0.890 1.00 0.00 H +ATOM 48 C GLY A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 49 O GLY A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 50 OXT GLY A 4 15.675 8.972 0.000 1.00 0.00 O +TER 51 GLY A 4 +END diff --git a/4AA-huge/test/SKGG-traj-time.npy b/4AA-huge/test/SKGG-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..d46bb443286c453479ffd6e910e5b652cd0f7e81 --- /dev/null +++ b/4AA-huge/test/SKGG-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9d534850ea3db66244541ace755563bcdcdd2e75581426f62315807b794572f2 +size 136 diff --git a/4AA-huge/test/SLTC-traj-arrays.npz b/4AA-huge/test/SLTC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..400851717338333b220cc9d7c48b0b648febdc51 --- /dev/null +++ b/4AA-huge/test/SLTC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f006efd7b9d450894b8ccb4eb7f06a71dff56c10ad89e941bbe305882762c0ae +size 1949009133 diff --git a/4AA-huge/test/SLTC-traj-state0.pdb b/4AA-huge/test/SLTC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a2fabbf07fbcad029327e8d851e37629ee5b9076 --- /dev/null +++ b/4AA-huge/test/SLTC-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.640 1.446 -0.986 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 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 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 39 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 40 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 41 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 42 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 43 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 44 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 45 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 55 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 56 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT CYS A 4 15.665 9.042 0.047 1.00 0.00 O +TER 59 CYS A 4 +END diff --git a/4AA-huge/test/SLTC-traj-time.npy b/4AA-huge/test/SLTC-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..c48400fe584cf2bd05c9552aa3521d057e02b8e2 --- /dev/null +++ b/4AA-huge/test/SLTC-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:20224a199c62f449dcbc6cc91c0f64822b947f4c76c3f2f8d2a8537d1634900f +size 136 diff --git a/4AA-huge/test/SPQI-traj-arrays.npz b/4AA-huge/test/SPQI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3bb1babe99f68879b6f6d01557d8c166291e9477 --- /dev/null +++ b/4AA-huge/test/SPQI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:85d036478cecf91226aa3348c716182f07e51fc3e217fe5bf41792612c292ef7 +size 2149798756 diff --git a/4AA-huge/test/SPQI-traj-state0.pdb b/4AA-huge/test/SPQI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1c8a6590002e8faf9977c1e255df1ad5533f7402 --- /dev/null +++ b/4AA-huge/test/SPQI-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 1.444 -0.990 1.00 0.00 H +ATOM 3 H3 SER A 1 2.489 1.305 0.831 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 N GLN A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 29 H GLN A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 30 CA GLN A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 31 HA GLN A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 32 CB GLN A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 33 HB2 GLN A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 34 HB3 GLN A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 35 CG GLN A 3 10.527 0.454 3.838 1.00 0.00 C +ATOM 36 HG2 GLN A 3 11.605 0.586 3.745 1.00 0.00 H +ATOM 37 HG3 GLN A 3 10.177 0.952 4.742 1.00 0.00 H +ATOM 38 CD GLN A 3 10.227 -1.033 3.954 1.00 0.00 C +ATOM 39 OE1 GLN A 3 9.507 -1.591 3.129 1.00 0.00 O +ATOM 40 NE2 GLN A 3 10.782 -1.676 4.985 1.00 0.00 N +ATOM 41 HE21 GLN A 3 10.615 -2.664 5.108 1.00 0.00 H +ATOM 42 HE22 GLN A 3 11.366 -1.171 5.636 1.00 0.00 H +ATOM 43 C GLN A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 44 O GLN A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 45 N ILE A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 46 H ILE A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 47 CA ILE A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 48 HA ILE A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 49 CB ILE A 4 14.261 3.692 3.511 1.00 0.00 C +ATOM 50 HB ILE A 4 13.899 4.184 2.609 1.00 0.00 H +ATOM 51 CG2 ILE A 4 13.685 4.391 4.738 1.00 0.00 C +ATOM 52 HG21 ILE A 4 14.047 3.899 5.641 1.00 0.00 H +ATOM 53 HG22 ILE A 4 13.998 5.435 4.742 1.00 0.00 H +ATOM 54 HG23 ILE A 4 12.596 4.339 4.708 1.00 0.00 H +ATOM 55 CG1 ILE A 4 15.784 3.765 3.553 1.00 0.00 C +ATOM 56 HG12 ILE A 4 16.147 3.273 4.456 1.00 0.00 H +ATOM 57 HG13 ILE A 4 16.196 3.265 2.677 1.00 0.00 H +ATOM 58 CD1 ILE A 4 16.223 5.225 3.559 1.00 0.00 C +ATOM 59 HD11 ILE A 4 15.811 5.725 4.436 1.00 0.00 H +ATOM 60 HD12 ILE A 4 17.311 5.278 3.590 1.00 0.00 H +ATOM 61 HD13 ILE A 4 15.861 5.717 2.657 1.00 0.00 H +ATOM 62 C ILE A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 63 O ILE A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 64 OXT ILE A 4 15.658 1.594 4.727 1.00 0.00 O +TER 65 ILE A 4 +END diff --git a/4AA-huge/test/SPQI-traj-time.npy b/4AA-huge/test/SPQI-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..5d1cbd8e5a829e5bf9f296ea4c528963b642851e --- /dev/null +++ b/4AA-huge/test/SPQI-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14957d1ca955ef1efb188e11396f182a140aa8b626f9ff4a6cb910ecd251e983 +size 136 diff --git a/4AA-huge/test/SSLS-traj-arrays.npz b/4AA-huge/test/SSLS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f7fcfe3127b6106149653d4720bd66b50a953fc0 --- /dev/null +++ b/4AA-huge/test/SSLS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:67eaa111b7e228a42a2e6b5ba78e7c52bd036df79553f20cdaf7538a08601ec5 +size 1846215490 diff --git a/4AA-huge/test/SSLS-traj-state0.pdb b/4AA-huge/test/SSLS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1edc4f682acc5383fdd61dae71cabd4bc56acba1 --- /dev/null +++ b/4AA-huge/test/SSLS-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.309 0.837 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 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 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 35 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 36 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 37 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 38 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 39 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 40 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 41 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 42 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 52 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 53 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT SER A 4 15.666 9.052 0.042 1.00 0.00 O +TER 56 SER A 4 +END diff --git a/4AA-huge/test/SSLS-traj-time.npy b/4AA-huge/test/SSLS-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..62818d4b43641b571837a121ab0f9736338753c9 --- /dev/null +++ b/4AA-huge/test/SSLS-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:df0d35bb73fb9579fd0f65a5a72c51ca9cfee27f0751f621caf64dad8d466162 +size 136 diff --git a/4AA-huge/test/SSRW-traj-arrays.npz b/4AA-huge/test/SSRW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f0b226de8e67f8ae4b32ddb43821a3e3af25f245 --- /dev/null +++ b/4AA-huge/test/SSRW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ea4872036df37e43bd151933fe9918c7ad3605653c00a080f8558ba5e15c7aa4 +size 2442735637 diff --git a/4AA-huge/test/SSRW-traj-state0.pdb b/4AA-huge/test/SSRW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..17d98c645750f9ecd42c78ec81a1d8f1de009950 --- /dev/null +++ b/4AA-huge/test/SSRW-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-20 +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 1.310 0.836 1.00 0.00 H +ATOM 3 H3 SER A 1 2.642 1.446 -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 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 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 35 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 36 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 37 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 38 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 39 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 40 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 41 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 42 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 43 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 44 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 45 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 46 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 47 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 57 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 58 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 59 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 60 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 61 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 62 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 63 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 64 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 65 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 66 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 67 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 68 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 69 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 70 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 71 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT TRP A 4 15.656 9.065 0.014 1.00 0.00 O +TER 74 TRP A 4 +END diff --git a/4AA-huge/test/SSRW-traj-time.npy b/4AA-huge/test/SSRW-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..71dbab8dc3a7c749423e339da2a77a09bd28a316 --- /dev/null +++ b/4AA-huge/test/SSRW-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:acb6a264b10cbcabc5dc69a0abc1fbcb1da20531e35ce0f130098da5f0d616f4 +size 136 diff --git a/4AA-huge/test/STDD-traj-arrays.npz b/4AA-huge/test/STDD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3d762e47a2b5a71867b999d11f891da4619ad6de --- /dev/null +++ b/4AA-huge/test/STDD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f4e225c399e05f48815f32798a3c7e4d653c53890a9c910c591253536f8a113e +size 1746302673 diff --git a/4AA-huge/test/STDD-traj-state0.pdb b/4AA-huge/test/STDD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6942395756930ae8afe6bdfcdffadc6e04bdfb11 --- /dev/null +++ b/4AA-huge/test/STDD-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.631 1.446 -0.980 1.00 0.00 H +ATOM 3 H3 SER A 1 2.501 1.315 0.846 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 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 36 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 37 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 38 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 48 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 49 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 50 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 51 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 52 OXT ASP A 4 15.664 9.063 0.080 1.00 0.00 O +TER 53 ASP A 4 +END diff --git a/4AA-huge/test/STDD-traj-time.npy b/4AA-huge/test/STDD-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..2b3920d7cb4e1d0a086259e6fcd44662f186e2d2 --- /dev/null +++ b/4AA-huge/test/STDD-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8ee8bedcc1246a460c8898a7ab841d1df845c16b91c7408748c2ce03adc77c36 +size 136 diff --git a/4AA-huge/test/STDP-traj-arrays.npz b/4AA-huge/test/STDP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a74c1e6b425050234926bfbb2e624dc03ca35c8b --- /dev/null +++ b/4AA-huge/test/STDP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e9517ed9db4f36867144aa692e740cbd8a2028f41e769b984151a6517e3531a6 +size 1814044221 diff --git a/4AA-huge/test/STDP-traj-state0.pdb b/4AA-huge/test/STDP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e62547e465bcae0f80d991d2dc17a9b053265e3 --- /dev/null +++ b/4AA-huge/test/STDP-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 1.307 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.634 1.453 -0.982 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 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 36 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 37 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 38 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 42 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 43 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 44 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 45 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 46 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 47 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 48 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 49 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 50 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 51 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 52 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 53 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 54 OXT PRO A 4 15.666 7.078 1.225 1.00 0.00 O +TER 55 PRO A 4 +END diff --git a/4AA-huge/test/STDP-traj-time.npy b/4AA-huge/test/STDP-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..9f3cc5f2b79005618ae9467581ed5d288671e13d --- /dev/null +++ b/4AA-huge/test/STDP-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0ec1aade3fe1f24d2cfde5aedeb3aff4302ddde8d47f3c942381d6b93cef23b4 +size 136 diff --git a/4AA-huge/test/STTI-traj-arrays.npz b/4AA-huge/test/STTI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..907c662e074ba629845771c92cf237e128574bf1 --- /dev/null +++ b/4AA-huge/test/STTI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e8357ce196ecaca5c1bf60744527b1250db3c83d71f07b1ed914a4fb1bdb6bf1 +size 2048297961 diff --git a/4AA-huge/test/STTI-traj-state0.pdb b/4AA-huge/test/STTI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..adbab4425e34e79741df94b6513ace77080b0ac2 --- /dev/null +++ b/4AA-huge/test/STTI-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.626 1.443 -0.975 1.00 0.00 H +ATOM 3 H3 SER A 1 2.503 1.312 0.847 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 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 34 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 35 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 36 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 37 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 38 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 39 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 40 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 47 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 48 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 49 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 50 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 51 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 52 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 53 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 54 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 55 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 56 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 57 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 58 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 59 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT ILE A 4 15.666 9.050 0.069 1.00 0.00 O +TER 62 ILE A 4 +END diff --git a/4AA-huge/test/STTI-traj-time.npy b/4AA-huge/test/STTI-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..199e561d790a9a8017af2abc17cc963949ea7dc3 --- /dev/null +++ b/4AA-huge/test/STTI-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9f2cd9164611b47a97489d183dc5f7c091a987317f5985911a1541995c6e4ee8 +size 136 diff --git a/4AA-huge/test/TFFL-traj-arrays.npz b/4AA-huge/test/TFFL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ba72cafc4a99e944c161cebe52ddca083c97f593 --- /dev/null +++ b/4AA-huge/test/TFFL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:14adb8e46f2c0947e416df2766ab7189e66296744483e5e5e758def0f064cb78 +size 2544954325 diff --git a/4AA-huge/test/TFFL-traj-state0.pdb b/4AA-huge/test/TFFL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ff777ffa594b6b63dd183ca45f522769bb6d935 --- /dev/null +++ b/4AA-huge/test/TFFL-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.690 1.456 -1.021 1.00 0.00 H +ATOM 3 H3 THR A 1 2.522 1.113 0.786 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 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 45 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 46 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 47 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 48 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 49 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 50 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 51 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 52 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 53 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 54 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 55 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 65 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 66 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 67 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 68 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 69 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 70 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 71 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 72 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 73 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 74 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT LEU A 4 15.668 9.064 0.019 1.00 0.00 O +TER 77 LEU A 4 +END diff --git a/4AA-huge/test/TFFL-traj-time.npy b/4AA-huge/test/TFFL-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..4f7f47a41379cf143b5895c1ece5ed2000978b79 --- /dev/null +++ b/4AA-huge/test/TFFL-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4c3a7501ad97630beb2bc57037ddfb34e03fdc04bd5ba5a4c4fd3f01fce930d0 +size 136 diff --git a/4AA-huge/test/TGGC-traj-arrays.npz b/4AA-huge/test/TGGC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9d51dcc8cfd59af198ef90b7371a11276102022a --- /dev/null +++ b/4AA-huge/test/TGGC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a82543b4a81c9c8df65c8710eca0194d5031404c8203d43a3734101d40ebf9aa +size 1414397197 diff --git a/4AA-huge/test/TGGC-traj-state0.pdb b/4AA-huge/test/TGGC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..463ea8e995136d976f00bc0099549f3da2f5a468 --- /dev/null +++ b/4AA-huge/test/TGGC-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 2.688 1.454 -1.019 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 N GLY A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H GLY A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA GLY A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 3 9.821 7.266 0.890 1.00 0.00 H +ATOM 29 C GLY A 3 11.642 6.574 0.000 1.00 0.00 C +ATOM 30 O GLY A 3 12.165 5.462 0.000 1.00 0.00 O +ATOM 31 N CYS A 4 12.347 7.708 0.000 1.00 0.00 N +ATOM 32 H CYS A 4 11.871 8.599 0.000 1.00 0.00 H +ATOM 33 CA CYS A 4 13.796 7.708 0.000 1.00 0.00 C +ATOM 34 HA CYS A 4 14.160 7.194 0.890 1.00 0.00 H +ATOM 35 CB CYS A 4 14.345 6.996 -1.232 1.00 0.00 C +ATOM 36 HB2 CYS A 4 13.997 5.964 -1.241 1.00 0.00 H +ATOM 37 HB3 CYS A 4 13.997 7.505 -2.131 1.00 0.00 H +ATOM 38 SG CYS A 4 16.148 6.919 -1.366 1.00 0.00 S +ATOM 39 HG CYS A 4 16.174 6.254 -2.518 1.00 0.00 H +ATOM 40 C CYS A 4 14.344 9.128 0.000 1.00 0.00 C +ATOM 41 O CYS A 4 13.581 10.091 0.000 1.00 0.00 O +ATOM 42 OXT CYS A 4 15.630 9.072 0.049 1.00 0.00 O +TER 43 CYS A 4 +END diff --git a/4AA-huge/test/TGGC-traj-time.npy b/4AA-huge/test/TGGC-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..9073dec66a6712c8d467faf86b39e4b8f70fd9e9 --- /dev/null +++ b/4AA-huge/test/TGGC-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a4e10eea6d5fd344c85f9b0fe0190057e82e362128e339f5d1a10826c8d66336 +size 136 diff --git a/4AA-huge/test/TKIV-traj-arrays.npz b/4AA-huge/test/TKIV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d575871d6f992559eba6aef549491a0aef266947 --- /dev/null +++ b/4AA-huge/test/TKIV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:18d24b7d5460de68eb05e82bcdd4ff2a0c295158124743ffb2edcd9c1f579e6a +size 2479672631 diff --git a/4AA-huge/test/TKIV-traj-state0.pdb b/4AA-huge/test/TKIV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..29c903e19afc57e75c054fa449c9d414cf17c3a7 --- /dev/null +++ b/4AA-huge/test/TKIV-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.454 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.530 1.113 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 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 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 44 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 45 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 46 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 47 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 48 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 49 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 50 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 51 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 52 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 53 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 54 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 55 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 56 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 57 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 58 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 59 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 60 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 61 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 62 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 63 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 65 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 66 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 67 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 68 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 69 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 70 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 71 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 72 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT VAL A 4 15.667 9.051 0.054 1.00 0.00 O +TER 75 VAL A 4 +END diff --git a/4AA-huge/test/TKIV-traj-time.npy b/4AA-huge/test/TKIV-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..74de60990239fd12b21012ac96f4d40b235d35d7 --- /dev/null +++ b/4AA-huge/test/TKIV-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9f94c788acbce68be592523e001665f19613205bf722ed8a78e03ef0c15a4588 +size 136 diff --git a/4AA-huge/test/TKMN-traj-arrays.npz b/4AA-huge/test/TKMN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..dcab30501d7a6d6a58ef6c67884708fa27614eb0 --- /dev/null +++ b/4AA-huge/test/TKMN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4f253975cb11c84ffebcf058815b8c8cfa358a92489756890049e503486696c8 +size 2348438315 diff --git a/4AA-huge/test/TKMN-traj-state0.pdb b/4AA-huge/test/TKMN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..06a54691cb24733bd8ba10b710419fe7195b9a6b --- /dev/null +++ b/4AA-huge/test/TKMN-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 1.454 -1.019 1.00 0.00 H +ATOM 3 H3 THR A 1 2.532 1.112 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 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 N MET A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H MET A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA MET A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA MET A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB MET A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 MET A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 MET A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG MET A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 MET A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 MET A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 SD MET A 3 10.008 9.820 2.652 1.00 0.00 S +ATOM 50 CE MET A 3 10.944 11.302 2.341 1.00 0.00 C +ATOM 51 HE1 MET A 3 10.625 11.743 1.397 1.00 0.00 H +ATOM 52 HE2 MET A 3 10.777 12.014 3.149 1.00 0.00 H +ATOM 53 HE3 MET A 3 12.005 11.057 2.287 1.00 0.00 H +ATOM 54 C MET A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O MET A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 62 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 63 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 64 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 65 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 66 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 67 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 68 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ASN A 4 15.664 9.065 0.051 1.00 0.00 O +TER 71 ASN A 4 +END diff --git a/4AA-huge/test/TKMN-traj-time.npy b/4AA-huge/test/TKMN-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..c37e6ffd08259c9db74e5e886edec012af8c91a3 --- /dev/null +++ b/4AA-huge/test/TKMN-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4994471fff1ee51ed144fc6928dc0c4eccd7fa5f6f102c82e7dd9946d755a65c +size 136 diff --git a/4AA-huge/test/TLAL-traj-arrays.npz b/4AA-huge/test/TLAL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8e419a94984196203ded970ce612c3127ff35d3c --- /dev/null +++ b/4AA-huge/test/TLAL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:efb932bec585c788c0c7cb6667a26dde08864e580dc65120e108ce4a1d97352b +size 2180320662 diff --git a/4AA-huge/test/TLAL-traj-state0.pdb b/4AA-huge/test/TLAL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0b1ee832193918fbe0f514d619d7e9c59ac9c4eb --- /dev/null +++ b/4AA-huge/test/TLAL-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-20 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.550 1.120 0.818 1.00 0.00 H +ATOM 3 H3 THR A 1 2.661 1.446 -1.001 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 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 43 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 56 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 57 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 58 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 59 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 60 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 61 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 62 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT LEU A 4 15.666 9.059 0.058 1.00 0.00 O +TER 66 LEU A 4 +END diff --git a/4AA-huge/test/TLAL-traj-time.npy b/4AA-huge/test/TLAL-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..e73f54e60f67caf0229797fb6e7e92573b1c406f --- /dev/null +++ b/4AA-huge/test/TLAL-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5e25d3e1c7c036c6eab9a26d146882aac2133c98a6697ba0fe18fc099b97fc5e +size 136 diff --git a/4AA-huge/test/TYPD-traj-arrays.npz b/4AA-huge/test/TYPD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..68262c4aa6853a174f88914cda8fc771ee11b941 --- /dev/null +++ b/4AA-huge/test/TYPD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4efde7f52b800731cf8514b4ff059c698a5e4dc116cc90c9195bf553b38d2693 +size 2150686736 diff --git a/4AA-huge/test/TYPD-traj-state0.pdb b/4AA-huge/test/TYPD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fe2e02d24258ba330cbb388cc6a1b4294725e57b --- /dev/null +++ b/4AA-huge/test/TYPD-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 1.108 0.793 1.00 0.00 H +ATOM 3 H3 THR A 1 2.681 1.451 -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 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 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 40 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 41 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 42 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 43 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 44 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 45 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 46 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 47 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 48 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 49 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 50 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 51 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 52 N ASP A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 53 H ASP A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 54 CA ASP A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 55 HA ASP A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 56 CB ASP A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 57 HB2 ASP A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 58 HB3 ASP A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 59 CG ASP A 4 8.413 10.776 -3.839 1.00 0.00 C +ATOM 60 OD1 ASP A 4 8.131 10.205 -4.926 1.00 0.00 O +ATOM 61 OD2 ASP A 4 8.518 12.020 -3.670 1.00 0.00 O +ATOM 62 C ASP A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 63 O ASP A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 64 OXT ASP A 4 10.740 11.488 -3.539 1.00 0.00 O +TER 65 ASP A 4 +END diff --git a/4AA-huge/test/TYPD-traj-time.npy b/4AA-huge/test/TYPD-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..8841e1d87601b71c84b2342a2f6dea7d4416afa7 --- /dev/null +++ b/4AA-huge/test/TYPD-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6b10dcec6f76153360dd31a35269ca91d0800ea380e7cffbbc4be1e740f5cec2 +size 136 diff --git a/4AA-huge/test/VCVS-traj-arrays.npz b/4AA-huge/test/VCVS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7f771d8238afcc49e7e1332dc29eb2372c0f30c2 --- /dev/null +++ b/4AA-huge/test/VCVS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8b3d6b930a73911323680e9d8fe7167947203c0cc205ef266c2a7c8e919f8cb2 +size 1915497870 diff --git a/4AA-huge/test/VCVS-traj-state0.pdb b/4AA-huge/test/VCVS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9ac9ab42b77dedaa6ca2bc66cdb3a7378f80a051 --- /dev/null +++ b/4AA-huge/test/VCVS-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.342 1.269 0.637 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.778 1.463 -1.074 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 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 37 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 38 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 39 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 40 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 43 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 54 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 55 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 56 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 57 OXT SER A 4 15.666 9.048 0.045 1.00 0.00 O +TER 58 SER A 4 +END diff --git a/4AA-huge/test/VCVS-traj-time.npy b/4AA-huge/test/VCVS-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..b7b087945101dbb207adf4c0c6a2adf93b2e6333 --- /dev/null +++ b/4AA-huge/test/VCVS-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:de9efc4a7534f2b500f601b0980a1688ac6a1aad74397e4052b6b8157e450b20 +size 136 diff --git a/4AA-huge/test/VELE-traj-arrays.npz b/4AA-huge/test/VELE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5c8926b289cf952e1711c719384f7569957722a4 --- /dev/null +++ b/4AA-huge/test/VELE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c2a619fe4344045cab4bb7d521551dca1fc4e9e98b25ed9449a3dab1f7e03dfa +size 2282810296 diff --git a/4AA-huge/test/VELE-traj-state0.pdb b/4AA-huge/test/VELE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..da82fd2e47c7d53a2a0c9c24f55e43796866902e --- /dev/null +++ b/4AA-huge/test/VELE-traj-state0.pdb @@ -0,0 +1,71 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.458 -1.075 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.273 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 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 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 63 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 64 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 65 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 66 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 67 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 68 OXT GLU A 4 15.665 9.056 0.058 1.00 0.00 O +TER 69 GLU A 4 +END diff --git a/4AA-huge/test/VELE-traj-time.npy b/4AA-huge/test/VELE-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..437e9127fe56acdf7e87486f6e83d0c1574532f1 --- /dev/null +++ b/4AA-huge/test/VELE-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:adb61b8045a12749f90017bfca932bf61be3c6c46f4b9a2ea43bdaeca4206575 +size 136 diff --git a/4AA-huge/test/VIEL-traj-arrays.npz b/4AA-huge/test/VIEL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2b39854ffead61e4a94463c7d26fe8d2ea5be9d0 --- /dev/null +++ b/4AA-huge/test/VIEL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ff0c08890a7845cd1e9269dfa2aea9372506960f75bd1679da024a5f767d9768 +size 2413740889 diff --git a/4AA-huge/test/VIEL-traj-state0.pdb b/4AA-huge/test/VIEL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7cdf34f7b2570cd98f06d2d9c0713f0a064d7e96 --- /dev/null +++ b/4AA-huge/test/VIEL-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 1.271 0.626 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.782 1.457 -1.075 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 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 46 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 47 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 48 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 49 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 50 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 51 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 63 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 64 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 65 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 66 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 67 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 68 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 69 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 70 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT LEU A 4 15.666 9.063 0.043 1.00 0.00 O +TER 73 LEU A 4 +END diff --git a/4AA-huge/test/VIEL-traj-time.npy b/4AA-huge/test/VIEL-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..b417491a599407175f0b1ac3126df3db6eb18b0f --- /dev/null +++ b/4AA-huge/test/VIEL-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:da5717a1b683246ff9a106851b0edb18b70c968bd04a2742dfec6f76748f81ad +size 136 diff --git a/4AA-huge/test/VLSM-traj-arrays.npz b/4AA-huge/test/VLSM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..625ca80da217edd80e97545ffa86972ca0f43ad8 --- /dev/null +++ b/4AA-huge/test/VLSM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3551ad06adc83f6d311787dd15c653de4a821e8f1594dc2fa63bc77221136ee1 +size 2216111339 diff --git a/4AA-huge/test/VLSM-traj-state0.pdb b/4AA-huge/test/VLSM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..610039e04189543eecdda6e399d04ede68036cd6 --- /dev/null +++ b/4AA-huge/test/VLSM-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.457 -1.076 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.282 0.634 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 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 46 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 47 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 57 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 58 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 59 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 60 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 61 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 62 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 63 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 64 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT MET A 4 15.665 9.049 0.055 1.00 0.00 O +TER 67 MET A 4 +END diff --git a/4AA-huge/test/VLSM-traj-time.npy b/4AA-huge/test/VLSM-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..42c3e4973cf79b4466fa56639b80a7dcfe78c89c --- /dev/null +++ b/4AA-huge/test/VLSM-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4c754837f7dbe1aa978886406c93511ab7a2b05f1befa1a7ef230928f13aad24 +size 136 diff --git a/4AA-huge/test/VLYP-traj-arrays.npz b/4AA-huge/test/VLYP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a0852d50a65740b59ff7ab7482e10259497b2c9b --- /dev/null +++ b/4AA-huge/test/VLYP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:02f058380e5660865f0dcd8891071e74761dd75792cb9a54ac6c191958b0b715 +size 2445310192 diff --git a/4AA-huge/test/VLYP-traj-state0.pdb b/4AA-huge/test/VLYP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f3d33caaf48aa98cdf4912833ea8ef2ec4905cf6 --- /dev/null +++ b/4AA-huge/test/VLYP-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +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 1.457 -1.078 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 1.277 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 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 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 46 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 47 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 48 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 49 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 50 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 51 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 52 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 53 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 54 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 55 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 56 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 57 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 58 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 59 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 60 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 61 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 62 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 63 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 64 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 65 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 66 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 67 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 68 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 69 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 70 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 71 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 72 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 73 OXT PRO A 4 15.667 7.077 1.226 1.00 0.00 O +TER 74 PRO A 4 +END diff --git a/4AA-huge/test/VLYP-traj-time.npy b/4AA-huge/test/VLYP-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..dc4fe2e5aaec20cda5ce0ad198e2c93fd4e29a85 --- /dev/null +++ b/4AA-huge/test/VLYP-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bb15bf2b3eea7388b5843ffd243b82aaa86ee68d11aea195a667c11d4adc889f +size 136 diff --git a/4AA-huge/test/VPDT-traj-arrays.npz b/4AA-huge/test/VPDT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b9c14ff8c72e71b25f8e27bd4659b822916e139e --- /dev/null +++ b/4AA-huge/test/VPDT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e10eae59e746e7dc6165e06397e9c72ac00b5b18ca145f67fea27cecb5f64532 +size 1981147211 diff --git a/4AA-huge/test/VPDT-traj-state0.pdb b/4AA-huge/test/VPDT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a5e75440e16e9bcb31fad0d46f571ad13b928b3f --- /dev/null +++ b/4AA-huge/test/VPDT-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.454 -1.078 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.336 1.271 0.628 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 N ASP A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 34 H ASP A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 35 CA ASP A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 36 HA ASP A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 37 CB ASP A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 38 HB2 ASP A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 39 HB3 ASP A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 40 CG ASP A 3 10.528 0.453 3.839 1.00 0.00 C +ATOM 41 OD1 ASP A 3 9.891 0.455 4.926 1.00 0.00 O +ATOM 42 OD2 ASP A 3 11.689 -0.006 3.670 1.00 0.00 O +ATOM 43 C ASP A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 44 O ASP A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 45 N THR A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 46 H THR A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 47 CA THR A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 48 HA THR A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 49 CB THR A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 50 HB THR A 4 15.392 3.700 3.543 1.00 0.00 H +ATOM 51 CG2 THR A 4 13.815 4.382 2.250 1.00 0.00 C +ATOM 52 HG21 THR A 4 12.726 4.361 2.219 1.00 0.00 H +ATOM 53 HG22 THR A 4 14.159 5.417 2.255 1.00 0.00 H +ATOM 54 HG23 THR A 4 14.213 3.872 1.373 1.00 0.00 H +ATOM 55 OG1 THR A 4 13.781 4.348 4.663 1.00 0.00 O +ATOM 56 HG1 THR A 4 14.083 5.259 4.668 1.00 0.00 H +ATOM 57 C THR A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 58 O THR A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 59 OXT THR A 4 15.656 1.625 4.734 1.00 0.00 O +TER 60 THR A 4 +END diff --git a/4AA-huge/test/VPDT-traj-time.npy b/4AA-huge/test/VPDT-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..3b776f56f63f026e727605c8549c8c54ebee7a70 --- /dev/null +++ b/4AA-huge/test/VPDT-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5c1778298759fce6cd9fc9a218702ef389b7ecc2ded00a0885cbcc8ceae3dff5 +size 136 diff --git a/4AA-huge/test/VTST-traj-arrays.npz b/4AA-huge/test/VTST-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b2164896ae87474d4f97deed1446b346395e0872 --- /dev/null +++ b/4AA-huge/test/VTST-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:61cfceb1e127ad293997b91e6bb2e4f461f682c65de174e5b4fce7a5c5eb37ee +size 1949367819 diff --git a/4AA-huge/test/VTST-traj-state0.pdb b/4AA-huge/test/VTST-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..bac504e034a522ff9f03e6f3b1afe5f62867f97b --- /dev/null +++ b/4AA-huge/test/VTST-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-21 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.768 1.459 -1.069 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.340 1.281 0.638 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 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 41 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 42 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 50 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 51 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 52 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 53 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 54 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 55 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 56 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT THR A 4 15.667 9.040 0.033 1.00 0.00 O +TER 59 THR A 4 +END diff --git a/4AA-huge/test/VTST-traj-time.npy b/4AA-huge/test/VTST-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..9c39bfd2660e563b7feb023c3099f10b6c9c5596 --- /dev/null +++ b/4AA-huge/test/VTST-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:85b1d3cad1ddecc52df6802b32ea28cde50cd2be3b5723c130c08978587c033f +size 136 diff --git a/4AA-huge/test/VWRL-traj-arrays.npz b/4AA-huge/test/VWRL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c4e3c9c8da70509f9353c6703df54eac52b0ae7c --- /dev/null +++ b/4AA-huge/test/VWRL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d48b92f347a1fc36f9a0ecd60070dbe5483af9485cbdc4961bf9d2f808696019 +size 2879703891 diff --git a/4AA-huge/test/VWRL-traj-state0.pdb b/4AA-huge/test/VWRL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1b31f670da4361b1c2ed2655c6701c0301658527 --- /dev/null +++ b/4AA-huge/test/VWRL-traj-state0.pdb @@ -0,0 +1,89 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-18 +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 1.276 0.630 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.786 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 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 51 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 53 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 54 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 55 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 57 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 58 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 59 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 60 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 61 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 62 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 63 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 64 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 65 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 66 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 67 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 68 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 69 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 70 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 71 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 72 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 73 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 74 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 75 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 76 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 77 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 78 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 79 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 80 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 81 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 82 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 83 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 84 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 85 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 86 OXT LEU A 4 15.667 9.065 0.033 1.00 0.00 O +TER 87 LEU A 4 +END diff --git a/4AA-huge/test/VWRL-traj-time.npy b/4AA-huge/test/VWRL-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..a78b0ccef14f2fd97b77f9e14be283fadd0048bf --- /dev/null +++ b/4AA-huge/test/VWRL-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:755c2b1f19562268375a4064d3646d8bbab93f3019300a7e21eb34976d52e50e +size 136 diff --git a/4AA-huge/train/ARHK-traj-arrays.npz b/4AA-huge/train/ARHK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9381c63f896f2e5f6240e0df8caf4e8a75cfb261 --- /dev/null +++ b/4AA-huge/train/ARHK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:121c66ed523934d19be9bd929878bc6f13cecc968f0db12fa4bdf3df234b5256 +size 2546492760 diff --git a/4AA-huge/train/ARHK-traj-state0.pdb b/4AA-huge/train/ARHK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f225ffaf80b3196d756407cc4e4d4fbd8497f734 --- /dev/null +++ b/4AA-huge/train/ARHK-traj-state0.pdb @@ -0,0 +1,79 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-11-21 +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 1.316 0.839 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.641 1.445 -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 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 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 45 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 46 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 47 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 48 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 49 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 50 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 51 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 52 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 65 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 68 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 69 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 70 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 71 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 72 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 73 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 74 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 75 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 76 OXT LYS A 4 15.666 9.055 0.027 1.00 0.00 O +TER 77 LYS A 4 +END diff --git a/4AA-huge/val/AAAV-traj-arrays.npz b/4AA-huge/val/AAAV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c4fd40c3a50e79aa254874634e439c2e38e78b60 --- /dev/null +++ b/4AA-huge/val/AAAV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:98c8deb7cd3685f98e2e511dad37dc04d24850f5e3437cfbda6968f7a9379f33 +size 1648487369 diff --git a/4AA-huge/val/AAAV-traj-state0.pdb b/4AA-huge/val/AAAV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..14a0171859094c6261189cfedb585a90b2387e4d --- /dev/null +++ b/4AA-huge/val/AAAV-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-12-14 +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 -0.989 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 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 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 28 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 29 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 30 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 32 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 33 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 34 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 35 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 36 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 37 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 38 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 39 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 40 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 41 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 42 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 43 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 44 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 45 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 46 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 47 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 48 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 49 OXT VAL A 4 15.666 9.048 0.063 1.00 0.00 O +TER 50 VAL A 4 +END diff --git a/4AA-huge/val/AAIQ-traj-state0.pdb b/4AA-huge/val/AAIQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9b7807878e2b85c9742d3e9afcaccdfc0f94ce03 --- /dev/null +++ b/4AA-huge/val/AAIQ-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +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 2.638 1.451 -0.985 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 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 24 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 25 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 26 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 27 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 28 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 29 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 30 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 31 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 32 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 33 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 34 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 35 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 36 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 37 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 38 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 39 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 40 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 48 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 49 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 50 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 51 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 52 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 53 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 54 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 55 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 56 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 57 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT GLN A 4 15.666 9.052 0.057 1.00 0.00 O +TER 60 GLN A 4 +END diff --git a/4AA-huge/val/ACIS-traj-arrays.npz b/4AA-huge/val/ACIS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..889c2514c4c30a2e4cb821cce4086c51ad80314a --- /dev/null +++ b/4AA-huge/val/ACIS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c6d5c1f43f321e81b87882d5e4004a633043b47b5fe7cf4e5023db992dc778af +size 1813455259 diff --git a/4AA-huge/val/ACIS-traj-state0.pdb b/4AA-huge/val/ACIS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d281ae86631a7b0b632248b3d5359cb64722bc0b --- /dev/null +++ b/4AA-huge/val/ACIS-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-12 +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 1.314 0.837 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.646 1.446 -0.990 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 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 29 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 30 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 31 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 32 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 33 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 34 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 35 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 36 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 37 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 38 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 39 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 40 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 41 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 51 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 52 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT SER A 4 15.666 9.049 0.042 1.00 0.00 O +TER 55 SER A 4 +END diff --git a/4AA-huge/val/ADQG-traj-arrays.npz b/4AA-huge/val/ADQG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2780a2c20aba7f169d25fb107cadff6ff8283625 --- /dev/null +++ b/4AA-huge/val/ADQG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:415c419086fc12a7f0645b05aece094e6916eee66620e64cebebf22f0b6a0f8d +size 1646629612 diff --git a/4AA-huge/val/ADQG-traj-state0.pdb b/4AA-huge/val/ADQG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f3158628a6061153d9d9bdf35de530a43f110ca2 --- /dev/null +++ b/4AA-huge/val/ADQG-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-12 +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 1.446 -0.988 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.496 1.304 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 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 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 26 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 27 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 28 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 29 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 30 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 31 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 32 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 33 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 34 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 35 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 36 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 37 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 38 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 39 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 40 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 47 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 48 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 49 OXT GLY A 4 15.647 9.043 -0.020 1.00 0.00 O +TER 50 GLY A 4 +END diff --git a/4AA-huge/val/AGQL-traj-state0.pdb b/4AA-huge/val/AGQL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f45d2887deadf555b9844a3dc2a8be9202535ea3 --- /dev/null +++ b/4AA-huge/val/AGQL-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-11 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.491 1.308 0.833 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.649 1.444 -0.992 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 N GLN A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 21 H GLN A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 22 CA GLN A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 23 HA GLN A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 24 CB GLN A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 25 HB2 GLN A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 26 HB3 GLN A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 27 CG GLN A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 28 HG2 GLN A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 29 HG3 GLN A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 30 CD GLN A 3 10.026 9.717 2.410 1.00 0.00 C +ATOM 31 OE1 GLN A 3 9.264 9.267 3.263 1.00 0.00 O +ATOM 32 NE2 GLN A 3 10.563 10.936 2.488 1.00 0.00 N +ATOM 33 HE21 GLN A 3 10.346 11.531 3.275 1.00 0.00 H +ATOM 34 HE22 GLN A 3 11.185 11.259 1.760 1.00 0.00 H +ATOM 35 C GLN A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 36 O GLN A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 37 N LEU A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 38 H LEU A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 39 CA LEU A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 40 HA LEU A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 41 CB LEU A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 42 HB2 LEU A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 43 HB3 LEU A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 44 CG LEU A 4 15.865 7.088 -1.195 1.00 0.00 C +ATOM 45 HG LEU A 4 16.202 8.125 -1.186 1.00 0.00 H +ATOM 46 CD1 LEU A 4 16.362 6.382 0.063 1.00 0.00 C +ATOM 47 HD11 LEU A 4 16.026 5.345 0.055 1.00 0.00 H +ATOM 48 HD12 LEU A 4 17.451 6.411 0.090 1.00 0.00 H +ATOM 49 HD13 LEU A 4 15.963 6.886 0.944 1.00 0.00 H +ATOM 50 CD2 LEU A 4 16.423 6.384 -2.427 1.00 0.00 C +ATOM 51 HD21 LEU A 4 16.068 6.888 -3.326 1.00 0.00 H +ATOM 52 HD22 LEU A 4 17.512 6.412 -2.400 1.00 0.00 H +ATOM 53 HD23 LEU A 4 16.087 5.347 -2.436 1.00 0.00 H +ATOM 54 C LEU A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 55 O LEU A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 56 OXT LEU A 4 15.602 9.160 0.038 1.00 0.00 O +TER 57 LEU A 4 +END diff --git a/4AA-huge/val/AHVR-traj-arrays.npz b/4AA-huge/val/AHVR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..54ffb9dd332f2c6eec976654bd720e9503bd0728 --- /dev/null +++ b/4AA-huge/val/AHVR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d4ba3454e296153b012f5f6042128a2c9b2335df5dd65ef2506284c77c77a455 +size 2349457735 diff --git a/4AA-huge/val/AHVR-traj-state0.pdb b/4AA-huge/val/AHVR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..81d90e67f80b6dc39c08c7cbaba952d7e87e9378 --- /dev/null +++ b/4AA-huge/val/AHVR-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-09 +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 1.446 -0.986 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.496 1.309 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 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 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 37 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 38 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 39 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 40 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 43 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 44 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 56 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 57 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 58 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 59 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 60 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 61 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 62 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 63 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 64 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 65 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 66 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 67 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 68 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ARG A 4 15.665 9.052 0.059 1.00 0.00 O +TER 71 ARG A 4 +END diff --git a/4AA-huge/val/AHVR-traj-time.npy b/4AA-huge/val/AHVR-traj-time.npy new file mode 100644 index 0000000000000000000000000000000000000000..c779e9530fb098011d968befa1fe1af7349754b1 --- /dev/null +++ b/4AA-huge/val/AHVR-traj-time.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6da6c50f00baaa896e679c4f94afbebee571d29558a9f1b2d0e3c9ff5fd39376 +size 136 diff --git a/4AA-huge/val/ANRN-traj-state0.pdb b/4AA-huge/val/ANRN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d0cfb9d28a38e275359abf3690880d1dbcd6467f --- /dev/null +++ b/4AA-huge/val/ANRN-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +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 1.311 0.836 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.644 1.444 -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 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 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 35 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 36 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 37 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 38 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 39 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 40 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 41 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 42 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 43 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 44 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 45 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 46 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 47 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 48 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 49 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 59 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 60 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 61 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 62 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 63 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ASN A 4 15.665 9.065 0.046 1.00 0.00 O +TER 66 ASN A 4 +END diff --git a/4AA-huge/val/ASGH-traj-arrays.npz b/4AA-huge/val/ASGH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1280903ab495c8d3668f1e821eef952d79b71c61 --- /dev/null +++ b/4AA-huge/val/ASGH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d2ff007737e9fe3ad296c0eea1bdb28b60dfd594226ce80fee539fad613c152d +size 1614444985 diff --git a/4AA-huge/val/ASGH-traj-state0.pdb b/4AA-huge/val/ASGH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9b88b8d885ee712500db9b28506b1f16de0ad6e7 --- /dev/null +++ b/4AA-huge/val/ASGH-traj-state0.pdb @@ -0,0 +1,51 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.645 1.447 -0.989 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.494 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 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 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 29 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 30 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 31 N HIS A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 32 H HIS A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 33 CA HIS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 34 HA HIS A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 35 CB HIS A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 36 HB2 HIS A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 37 HB3 HIS A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 38 CG HIS A 4 15.889 6.844 -1.321 1.00 0.00 C +ATOM 39 ND1 HIS A 4 16.536 6.223 -2.383 1.00 0.00 N +ATOM 40 CE1 HIS A 4 17.837 6.323 -2.183 1.00 0.00 C +ATOM 41 HE1 HIS A 4 18.534 5.898 -2.905 1.00 0.00 H +ATOM 42 NE2 HIS A 4 18.047 6.968 -1.062 1.00 0.00 N +ATOM 43 HE2 HIS A 4 18.957 7.179 -0.677 1.00 0.00 H +ATOM 44 CD2 HIS A 4 16.861 7.311 -0.492 1.00 0.00 C +ATOM 45 HD2 HIS A 4 16.847 7.856 0.451 1.00 0.00 H +ATOM 46 C HIS A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 47 O HIS A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 48 OXT HIS A 4 15.690 8.990 0.086 1.00 0.00 O +TER 49 HIS A 4 +END diff --git a/4AA-huge/val/ATNT-traj-arrays.npz b/4AA-huge/val/ATNT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c8e194b93d4c069654eb6fd520871d9d03276207 --- /dev/null +++ b/4AA-huge/val/ATNT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:27d8e10b2efc5fca9202d827bed077078acff3711a944087ff783506d00bb023 +size 1846775946 diff --git a/4AA-huge/val/ATNT-traj-state0.pdb b/4AA-huge/val/ATNT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dac970ae59254c954e75ede7ce900eafecc9e88b --- /dev/null +++ b/4AA-huge/val/ATNT-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-09 +ATOM 1 N ALA A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ALA A 1 2.506 1.303 0.847 1.00 0.00 H +ATOM 3 H3 ALA A 1 2.624 1.450 -0.975 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 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 33 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 34 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 35 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 36 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 37 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 38 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 39 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 47 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 48 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 49 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 50 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 51 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 52 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 53 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT THR A 4 15.667 9.044 0.024 1.00 0.00 O +TER 56 THR A 4 +END diff --git a/4AA-huge/val/CFYD-traj-state0.pdb b/4AA-huge/val/CFYD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0bfb8bf42618ab5d82a7a41df8c495154f7c22b1 --- /dev/null +++ b/4AA-huge/val/CFYD-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-11 +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 1.447 -0.986 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.492 1.319 0.837 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 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 42 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 43 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 44 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 45 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 46 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 47 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 48 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 49 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 50 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 51 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 52 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 53 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 63 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 64 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 65 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT ASP A 4 15.666 9.059 0.054 1.00 0.00 O +TER 68 ASP A 4 +END diff --git a/4AA-huge/val/CPGM-traj-arrays.npz b/4AA-huge/val/CPGM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bed399070568ac7f2ce84cd8d52ce57d00e7b953 --- /dev/null +++ b/4AA-huge/val/CPGM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:531d54ef9f450db07cc83f7d2ec549d86c2f02a3117f095049665c8164cb8e26 +size 1747168932 diff --git a/4AA-huge/val/CPGM-traj-state0.pdb b/4AA-huge/val/CPGM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b97c22a6e854506600a891b6b68faa0afcb906ad --- /dev/null +++ b/4AA-huge/val/CPGM-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +ATOM 1 N CYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 CYS A 1 2.492 1.308 0.835 1.00 0.00 H +ATOM 3 H3 CYS A 1 2.647 1.445 -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 N GLY A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 29 H GLY A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 30 CA GLY A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 31 HA2 GLY A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 32 HA3 GLY A 3 9.909 1.488 2.574 1.00 0.00 H +ATOM 33 C GLY A 3 11.670 2.699 2.445 1.00 0.00 C +ATOM 34 O GLY A 3 12.179 3.278 1.488 1.00 0.00 O +ATOM 35 N MET A 4 12.387 2.176 3.442 1.00 0.00 N +ATOM 36 H MET A 4 11.923 1.710 4.208 1.00 0.00 H +ATOM 37 CA MET A 4 13.834 2.254 3.466 1.00 0.00 C +ATOM 38 HA MET A 4 14.240 1.756 2.586 1.00 0.00 H +ATOM 39 CB MET A 4 14.306 3.704 3.468 1.00 0.00 C +ATOM 40 HB2 MET A 4 13.945 4.205 2.569 1.00 0.00 H +ATOM 41 HB3 MET A 4 13.914 4.214 4.348 1.00 0.00 H +ATOM 42 CG MET A 4 15.830 3.743 3.494 1.00 0.00 C +ATOM 43 HG2 MET A 4 16.191 3.243 4.393 1.00 0.00 H +ATOM 44 HG3 MET A 4 16.222 3.234 2.613 1.00 0.00 H +ATOM 45 SD MET A 4 16.406 5.459 3.496 1.00 0.00 S +ATOM 46 CE MET A 4 18.166 5.194 3.527 1.00 0.00 C +ATOM 47 HE1 MET A 4 18.465 4.628 2.645 1.00 0.00 H +ATOM 48 HE2 MET A 4 18.678 6.156 3.532 1.00 0.00 H +ATOM 49 HE3 MET A 4 18.434 4.637 4.425 1.00 0.00 H +ATOM 50 C MET A 4 14.398 1.581 4.709 1.00 0.00 C +ATOM 51 O MET A 4 13.647 1.063 5.533 1.00 0.00 O +ATOM 52 OXT MET A 4 15.685 1.623 4.658 1.00 0.00 O +TER 53 MET A 4 +END diff --git a/4AA-huge/val/CWVY-traj-arrays.npz b/4AA-huge/val/CWVY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..30ce424c746e6a7ab8907766c9b52c779fa635e8 --- /dev/null +++ b/4AA-huge/val/CWVY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c69c92df477fb0cd3cf7c9b6f5b47aaadde6c8d5956ff9c9ce93548442fbb3e7 +size 1257652950 diff --git a/4AA-huge/val/DGKD-traj-state0.pdb b/4AA-huge/val/DGKD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f0f55870011908a5523bb7fca2f967f35173b7f8 --- /dev/null +++ b/4AA-huge/val/DGKD-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.488 1.316 0.833 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.648 1.445 -0.992 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 N LYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 23 H LYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 24 CA LYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 25 HA LYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 26 CB LYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 27 HB2 LYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 28 HB3 LYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 29 CG LYS A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 30 HG2 LYS A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 31 HG3 LYS A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 32 CD LYS A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 33 HD2 LYS A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 34 HD3 LYS A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 35 CE LYS A 3 10.681 11.050 2.389 1.00 0.00 C +ATOM 36 HE2 LYS A 3 11.763 10.916 2.380 1.00 0.00 H +ATOM 37 HE3 LYS A 3 10.374 11.585 1.491 1.00 0.00 H +ATOM 38 NZ LYS A 3 10.293 11.824 3.577 1.00 0.00 N +ATOM 39 HZ1 LYS A 3 10.578 11.328 4.410 1.00 0.00 H +ATOM 40 HZ2 LYS A 3 10.744 12.727 3.552 1.00 0.00 H +ATOM 41 HZ3 LYS A 3 9.291 11.948 3.585 1.00 0.00 H +ATOM 42 C LYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 43 O LYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 44 N ASP A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 45 H ASP A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 46 CA ASP A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 47 HA ASP A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 48 CB ASP A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 49 HB2 ASP A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 50 HB3 ASP A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 51 CG ASP A 4 15.867 7.088 -1.195 1.00 0.00 C +ATOM 52 OD1 ASP A 4 16.455 6.133 -0.620 1.00 0.00 O +ATOM 53 OD2 ASP A 4 16.431 8.074 -1.741 1.00 0.00 O +ATOM 54 C ASP A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 55 O ASP A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 56 OXT ASP A 4 15.600 9.157 0.077 1.00 0.00 O +TER 57 ASP A 4 +END diff --git a/4AA-huge/val/DHPT-traj-arrays.npz b/4AA-huge/val/DHPT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..8df700e2cff0d17e356c71187fb5ac05df6f1400 --- /dev/null +++ b/4AA-huge/val/DHPT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f5233f0d8371f198efe11d86cad843d9b219d131090b5c072acb1b30e28568d4 +size 2015043788 diff --git a/4AA-huge/val/DHPT-traj-state0.pdb b/4AA-huge/val/DHPT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9a42be2f523f535412e819090f3b4a02f443dd62 --- /dev/null +++ b/4AA-huge/val/DHPT-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +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 2.493 1.313 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 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 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 34 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 35 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 36 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 37 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 38 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 39 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 40 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 41 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 42 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 43 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 44 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 45 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 46 N THR A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 47 H THR A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 48 CA THR A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 49 HA THR A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 50 CB THR A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 51 HB THR A 4 8.480 10.521 -3.491 1.00 0.00 H +ATOM 52 CG2 THR A 4 7.812 8.615 -2.753 1.00 0.00 C +ATOM 53 HG21 THR A 4 7.979 7.978 -1.885 1.00 0.00 H +ATOM 54 HG22 THR A 4 6.756 8.880 -2.811 1.00 0.00 H +ATOM 55 HG23 THR A 4 8.102 8.080 -3.657 1.00 0.00 H +ATOM 56 OG1 THR A 4 8.267 10.586 -1.436 1.00 0.00 O +ATOM 57 HG1 THR A 4 7.337 10.819 -1.487 1.00 0.00 H +ATOM 58 C THR A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 59 O THR A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 60 OXT THR A 4 10.682 11.504 -3.518 1.00 0.00 O +TER 61 THR A 4 +END diff --git a/4AA-huge/val/DIGA-traj-state0.pdb b/4AA-huge/val/DIGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ffc544c3cf3c73c07b7fea7c4d5ebede55f6a477 --- /dev/null +++ b/4AA-huge/val/DIGA-traj-state0.pdb @@ -0,0 +1,54 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.499 1.309 0.842 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.638 1.445 -0.984 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 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 39 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 40 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 41 N ALA A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 42 H ALA A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 43 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 44 HA ALA A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 45 CB ALA A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 49 C ALA A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 50 O ALA A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 51 OXT ALA A 4 15.694 8.963 0.022 1.00 0.00 O +TER 52 ALA A 4 +END diff --git a/4AA-huge/val/DKPL-traj-arrays.npz b/4AA-huge/val/DKPL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..05dc7e49d3c7d9c5548b13f078703ec69f97f4e3 --- /dev/null +++ b/4AA-huge/val/DKPL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cda218f771560857701c2f881c219154ab46b9464f55ea8183ae648f61dd31f7 +size 2348065469 diff --git a/4AA-huge/val/DKPL-traj-state0.pdb b/4AA-huge/val/DKPL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..ac83c1372d221ea819198875531cf207b2b00aba --- /dev/null +++ b/4AA-huge/val/DKPL-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.489 1.308 0.831 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.645 1.449 -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 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 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 39 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 40 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 41 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 42 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 43 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 44 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 45 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 46 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 47 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 48 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 49 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 50 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 51 N LEU A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 52 H LEU A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 53 CA LEU A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 54 HA LEU A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 55 CB LEU A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 56 HB2 LEU A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 57 HB3 LEU A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 58 CG LEU A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 59 HG LEU A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 60 CD1 LEU A 4 8.820 10.026 -5.103 1.00 0.00 C +ATOM 61 HD11 LEU A 4 8.222 9.119 -5.197 1.00 0.00 H +ATOM 62 HD12 LEU A 4 8.652 10.663 -5.972 1.00 0.00 H +ATOM 63 HD13 LEU A 4 9.875 9.761 -5.045 1.00 0.00 H +ATOM 64 CD2 LEU A 4 6.936 11.146 -3.919 1.00 0.00 C +ATOM 65 HD21 LEU A 4 6.645 11.681 -3.015 1.00 0.00 H +ATOM 66 HD22 LEU A 4 6.768 11.782 -4.787 1.00 0.00 H +ATOM 67 HD23 LEU A 4 6.338 10.239 -4.012 1.00 0.00 H +ATOM 68 C LEU A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 69 O LEU A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 70 OXT LEU A 4 10.711 11.509 -3.520 1.00 0.00 O +TER 71 LEU A 4 +END diff --git a/4AA-huge/val/DNPQ-traj-state0.pdb b/4AA-huge/val/DNPQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..779d6f50e52e35305cd954138cc0e76947c46b28 --- /dev/null +++ b/4AA-huge/val/DNPQ-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-09 +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 2.644 1.446 -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 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 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 31 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 32 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 33 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 34 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 35 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 36 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 37 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 38 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 39 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 40 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 41 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 42 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 43 N GLN A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 44 H GLN A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 45 CA GLN A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 46 HA GLN A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 47 CB GLN A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 48 HB2 GLN A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 49 HB3 GLN A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 50 CG GLN A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 51 HG2 GLN A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 52 HG3 GLN A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 53 CD GLN A 4 6.947 11.168 -3.954 1.00 0.00 C +ATOM 54 OE1 GLN A 4 6.128 10.771 -3.129 1.00 0.00 O +ATOM 55 NE2 GLN A 4 6.619 11.951 -4.985 1.00 0.00 N +ATOM 56 HE21 GLN A 4 5.659 12.241 -5.108 1.00 0.00 H +ATOM 57 HE22 GLN A 4 7.331 12.249 -5.636 1.00 0.00 H +ATOM 58 C GLN A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 59 O GLN A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 60 OXT GLN A 4 10.711 11.498 -3.527 1.00 0.00 O +TER 61 GLN A 4 +END diff --git a/4AA-huge/val/DNQQ-traj-state0.pdb b/4AA-huge/val/DNQQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..67622186f386d582c028fc89579f4a5dab6c65d2 --- /dev/null +++ b/4AA-huge/val/DNQQ-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +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 1.311 0.838 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.639 1.453 -0.986 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 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 38 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 39 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 40 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 41 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 42 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 43 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 44 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 54 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 55 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 56 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 57 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 58 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 59 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 60 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 61 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT GLN A 4 15.666 9.053 0.047 1.00 0.00 O +TER 64 GLN A 4 +END diff --git a/4AA-huge/val/DPAS-traj-arrays.npz b/4AA-huge/val/DPAS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1b7799a0c58cea01cdbf50d5dc30569a6a9e012a --- /dev/null +++ b/4AA-huge/val/DPAS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fbb9ec43e33f26bf4252814cb115cb94d42cdc44dbcd26b63a50c4f1db2a05e2 +size 1683310923 diff --git a/4AA-huge/val/DPAS-traj-state0.pdb b/4AA-huge/val/DPAS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fd2bb4fa91ed850d3e22c3467b95df3768245c18 --- /dev/null +++ b/4AA-huge/val/DPAS-traj-state0.pdb @@ -0,0 +1,53 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-12-15 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.483 1.311 0.827 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.652 1.443 -0.994 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 N ALA A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 30 H ALA A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 31 CA ALA A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 32 HA ALA A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 33 CB ALA A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 34 HB1 ALA A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 35 HB2 ALA A 3 10.329 0.627 3.491 1.00 0.00 H +ATOM 36 HB3 ALA A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 37 C ALA A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 38 O ALA A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 39 N SER A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 40 H SER A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 41 CA SER A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 42 HA SER A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 43 CB SER A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 44 HB2 SER A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 45 HB3 SER A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 46 OG SER A 4 15.732 3.706 3.552 1.00 0.00 O +ATOM 47 HG SER A 4 16.034 4.617 3.557 1.00 0.00 H +ATOM 48 C SER A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 49 O SER A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 50 OXT SER A 4 15.657 1.597 4.721 1.00 0.00 O +TER 51 SER A 4 +END diff --git a/4AA-huge/val/DQVE-traj-arrays.npz b/4AA-huge/val/DQVE-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..88c72eea3782ae31229332e111ebb15b9d83e428 --- /dev/null +++ b/4AA-huge/val/DQVE-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b9a6eb5132f500163e771849ba01ceb636358462484ab2a3b1d2e4b0659fcdf0 +size 2114528361 diff --git a/4AA-huge/val/DQVE-traj-state0.pdb b/4AA-huge/val/DQVE-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8e21ca716a7e9ec15f2b42710a3ad205bbd2c591 --- /dev/null +++ b/4AA-huge/val/DQVE-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +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 1.448 -0.989 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.495 1.310 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 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 39 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 40 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 41 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 42 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 43 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 44 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 45 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 46 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA GLU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB GLU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 GLU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 GLU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG GLU A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 GLU A 4 16.238 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 GLU A 4 16.238 6.479 -0.296 1.00 0.00 H +ATOM 58 CD GLU A 4 16.439 6.275 -2.429 1.00 0.00 C +ATOM 59 OE1 GLU A 4 16.646 6.977 -3.454 1.00 0.00 O +ATOM 60 OE2 GLU A 4 16.646 5.036 -2.334 1.00 0.00 O +ATOM 61 C GLU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O GLU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT GLU A 4 15.666 9.052 0.061 1.00 0.00 O +TER 64 GLU A 4 +END diff --git a/4AA-huge/val/DSGA-traj-arrays.npz b/4AA-huge/val/DSGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..26a4d2cd0d8602198beaa860322c18d107e1797c --- /dev/null +++ b/4AA-huge/val/DSGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dab25f6ba174a8b1f75d1517683eb0d678cded2f3dae5d6dae746244558e5ec1 +size 1449546238 diff --git a/4AA-huge/val/DSGA-traj-state0.pdb b/4AA-huge/val/DSGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..06abe031826b9afc7012247ca3b14e3551cfbd58 --- /dev/null +++ b/4AA-huge/val/DSGA-traj-state0.pdb @@ -0,0 +1,46 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-12-15 +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 1.442 -0.988 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.494 1.312 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 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 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 31 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 32 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 33 N ALA A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 34 H ALA A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 35 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 36 HA ALA A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 37 CB ALA A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 38 HB1 ALA A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 39 HB2 ALA A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 40 HB3 ALA A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 41 C ALA A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 42 O ALA A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 43 OXT ALA A 4 15.694 8.963 0.022 1.00 0.00 O +TER 44 ALA A 4 +END diff --git a/4AA-huge/val/DVHM-traj-arrays.npz b/4AA-huge/val/DVHM-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9306cc76052e502bf870be79119c4271d9b88618 --- /dev/null +++ b/4AA-huge/val/DVHM-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2078444684e3a19089ed601d2de476237cf7049bffff3cb582a16d5b64520cf5 +size 2178833442 diff --git a/4AA-huge/val/DVHM-traj-state0.pdb b/4AA-huge/val/DVHM-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..abb230056628786f98d9edf8fb19218bda7e265d --- /dev/null +++ b/4AA-huge/val/DVHM-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-12 +ATOM 1 N ASP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASP A 1 2.491 1.313 0.834 1.00 0.00 H +ATOM 3 H3 ASP A 1 2.648 1.452 -0.992 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 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 39 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 40 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 41 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 42 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 43 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 44 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 45 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 46 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N MET A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H MET A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA MET A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA MET A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB MET A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 MET A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 MET A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG MET A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 MET A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 MET A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 SD MET A 4 16.572 6.146 -2.652 1.00 0.00 S +ATOM 59 CE MET A 4 18.315 6.326 -2.341 1.00 0.00 C +ATOM 60 HE1 MET A 4 18.568 5.843 -1.397 1.00 0.00 H +ATOM 61 HE2 MET A 4 18.879 5.859 -3.149 1.00 0.00 H +ATOM 62 HE3 MET A 4 18.568 7.385 -2.287 1.00 0.00 H +ATOM 63 C MET A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O MET A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT MET A 4 15.666 9.053 0.023 1.00 0.00 O +TER 66 MET A 4 +END diff --git a/4AA-huge/val/EENL-traj-arrays.npz b/4AA-huge/val/EENL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f7403bd0dd211b98911f5a3fb7d6ef35297b7eb0 --- /dev/null +++ b/4AA-huge/val/EENL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9abde6ce4669bbef4fa47f017e8c70ef7aad9aa9acc701393d9e4d28c7183454 +size 2212841163 diff --git a/4AA-huge/val/EENL-traj-state0.pdb b/4AA-huge/val/EENL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..488d5ebf787203b3a96e930342026547750ae7f1 --- /dev/null +++ b/4AA-huge/val/EENL-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +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 1.306 0.832 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.641 1.443 -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 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 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 41 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 42 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 43 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 44 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 45 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 55 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 56 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 57 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 58 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 59 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 60 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 61 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 62 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 63 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 64 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT LEU A 4 15.666 9.066 0.043 1.00 0.00 O +TER 67 LEU A 4 +END diff --git a/4AA-huge/val/EFLG-traj-arrays.npz b/4AA-huge/val/EFLG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..39b2173a735f102939644bf6822186dcd96132c2 --- /dev/null +++ b/4AA-huge/val/EFLG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d9a6fb79652462419dbc863abda45ee7d757315e1c7cf82ff93cdc4bc1ee90aa +size 2146952371 diff --git a/4AA-huge/val/EFLG-traj-state0.pdb b/4AA-huge/val/EFLG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d181b1830395d46fc530d209e36c16b55b7cf35a --- /dev/null +++ b/4AA-huge/val/EFLG-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +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 1.442 -0.989 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.498 1.312 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 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 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 46 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 47 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 48 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 49 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 50 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 51 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 52 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 53 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 54 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 55 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 62 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 63 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 64 OXT GLY A 4 15.647 9.047 -0.009 1.00 0.00 O +TER 65 GLY A 4 +END diff --git a/4AA-huge/val/EGHA-traj-arrays.npz b/4AA-huge/val/EGHA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b7136a62187d45498869ded74cce56cab3735bdc --- /dev/null +++ b/4AA-huge/val/EGHA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ef90f3254f04baca6295225164215784d70d922e24caffc07c91c97c94d45d74 +size 1744799879 diff --git a/4AA-huge/val/EGHA-traj-state0.pdb b/4AA-huge/val/EGHA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..415c1a519220d8a16a7895ee97d8451c8204d7b0 --- /dev/null +++ b/4AA-huge/val/EGHA-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-12 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.492 1.304 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.649 1.446 -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 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 N HIS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 26 H HIS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 27 CA HIS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 28 HA HIS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 29 CB HIS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 30 HB2 HIS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 31 HB3 HIS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 32 CG HIS A 3 10.330 8.898 1.321 1.00 0.00 C +ATOM 33 ND1 HIS A 3 10.062 9.754 2.383 1.00 0.00 N +ATOM 34 CE1 HIS A 3 10.730 10.874 2.183 1.00 0.00 C +ATOM 35 HE1 HIS A 3 10.658 11.688 2.905 1.00 0.00 H +ATOM 36 NE2 HIS A 3 11.401 10.776 1.062 1.00 0.00 N +ATOM 37 HE2 HIS A 3 11.994 11.497 0.677 1.00 0.00 H +ATOM 38 CD2 HIS A 3 11.180 9.561 0.492 1.00 0.00 C +ATOM 39 HD2 HIS A 3 11.662 9.306 -0.451 1.00 0.00 H +ATOM 40 C HIS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 41 O HIS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 42 N ALA A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 43 H ALA A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 44 CA ALA A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 45 HA ALA A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 46 CB ALA A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 47 HB1 ALA A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 48 HB2 ALA A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 49 HB3 ALA A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 50 C ALA A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 51 O ALA A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 52 OXT ALA A 4 15.601 9.134 -0.015 1.00 0.00 O +TER 53 ALA A 4 +END diff --git a/4AA-huge/val/ENPV-traj-arrays.npz b/4AA-huge/val/ENPV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f92c4cae2fc2841d56c34db78121be1fc650a48a --- /dev/null +++ b/4AA-huge/val/ENPV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:487bb90fd80c5a3ef54cd6d21a5db9d953d703b59ed604d19a5167c882addb2c +size 2081081482 diff --git a/4AA-huge/val/ENPV-traj-state0.pdb b/4AA-huge/val/ENPV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b35e861225224e5b232bf222eca20b4b27a16a38 --- /dev/null +++ b/4AA-huge/val/ENPV-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-11 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.492 1.302 0.834 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.644 1.442 -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 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 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 34 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 35 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 36 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 37 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 38 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 39 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 40 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 41 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 42 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 43 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 44 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 45 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 46 N VAL A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 47 H VAL A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 48 CA VAL A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 49 HA VAL A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 50 CB VAL A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 51 HB VAL A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 52 CG1 VAL A 4 8.241 10.633 -1.357 1.00 0.00 C +ATOM 53 HG11 VAL A 4 8.839 11.540 -1.264 1.00 0.00 H +ATOM 54 HG12 VAL A 4 7.186 10.898 -1.415 1.00 0.00 H +ATOM 55 HG13 VAL A 4 8.409 9.996 -0.488 1.00 0.00 H +ATOM 56 CG2 VAL A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 57 HG21 VAL A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 58 HG22 VAL A 4 7.358 11.040 -3.896 1.00 0.00 H +ATOM 59 HG23 VAL A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 60 C VAL A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 61 O VAL A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 62 OXT VAL A 4 10.708 11.500 -3.527 1.00 0.00 O +TER 63 VAL A 4 +END diff --git a/4AA-huge/val/EPGV-traj-arrays.npz b/4AA-huge/val/EPGV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..df9f24bf721cc25b0d818bc4ba3f810f6f4590a9 --- /dev/null +++ b/4AA-huge/val/EPGV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ca69156a8656440d6677faa429f909fcbb1c2fdd2c7205b2c3fa83395e21197c +size 1847853236 diff --git a/4AA-huge/val/EPGV-traj-state0.pdb b/4AA-huge/val/EPGV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..233de5ff8cb1ff525b28b2f82d3867519756e575 --- /dev/null +++ b/4AA-huge/val/EPGV-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-11 +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 1.438 -0.991 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.489 1.299 0.830 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 N GLY A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 33 H GLY A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 34 CA GLY A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 35 HA2 GLY A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 36 HA3 GLY A 3 9.909 1.488 2.574 1.00 0.00 H +ATOM 37 C GLY A 3 11.670 2.699 2.445 1.00 0.00 C +ATOM 38 O GLY A 3 12.179 3.278 1.488 1.00 0.00 O +ATOM 39 N VAL A 4 12.387 2.176 3.442 1.00 0.00 N +ATOM 40 H VAL A 4 11.923 1.710 4.208 1.00 0.00 H +ATOM 41 CA VAL A 4 13.834 2.254 3.466 1.00 0.00 C +ATOM 42 HA VAL A 4 14.240 1.756 2.586 1.00 0.00 H +ATOM 43 CB VAL A 4 14.306 3.704 3.468 1.00 0.00 C +ATOM 44 HB VAL A 4 13.945 4.205 2.569 1.00 0.00 H +ATOM 45 CG1 VAL A 4 13.758 4.416 4.700 1.00 0.00 C +ATOM 46 HG11 VAL A 4 14.118 3.916 5.599 1.00 0.00 H +ATOM 47 HG12 VAL A 4 14.095 5.453 4.701 1.00 0.00 H +ATOM 48 HG13 VAL A 4 12.668 4.389 4.682 1.00 0.00 H +ATOM 49 CG2 VAL A 4 15.830 3.743 3.494 1.00 0.00 C +ATOM 50 HG21 VAL A 4 16.222 3.234 2.613 1.00 0.00 H +ATOM 51 HG22 VAL A 4 16.168 4.779 3.495 1.00 0.00 H +ATOM 52 HG23 VAL A 4 16.191 3.243 4.393 1.00 0.00 H +ATOM 53 C VAL A 4 14.398 1.581 4.709 1.00 0.00 C +ATOM 54 O VAL A 4 13.647 1.063 5.533 1.00 0.00 O +ATOM 55 OXT VAL A 4 15.686 1.619 4.657 1.00 0.00 O +TER 56 VAL A 4 +END diff --git a/4AA-huge/val/ESWD-traj-arrays.npz b/4AA-huge/val/ESWD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0bee043737cf4bfb4639d2bbc7813f005b0c8937 --- /dev/null +++ b/4AA-huge/val/ESWD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c7236ac9f59c4df7c8285741ad298133e2fb4dc2f3da74b5ff9b87284ff67b4c +size 2177599115 diff --git a/4AA-huge/val/ESWD-traj-state0.pdb b/4AA-huge/val/ESWD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..3c8bc7cfa478766c6dfbecc7a218de66dc47040b --- /dev/null +++ b/4AA-huge/val/ESWD-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +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 -0.992 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.490 1.303 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 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 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 37 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 38 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 39 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 40 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 41 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 42 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 43 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 44 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 45 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 46 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 47 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 48 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 49 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 50 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 51 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 61 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 62 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 63 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ASP A 4 15.665 9.056 0.097 1.00 0.00 O +TER 66 ASP A 4 +END diff --git a/4AA-huge/val/ETSS-traj-arrays.npz b/4AA-huge/val/ETSS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0b1fdf2bde437b0502ae276a643b348341979982 --- /dev/null +++ b/4AA-huge/val/ETSS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fdd2adc9a6b1aa26136931fe5997638584aa1e8b85157c5cf6d116d829a6a4da +size 1813477831 diff --git a/4AA-huge/val/ETSS-traj-state0.pdb b/4AA-huge/val/ETSS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0f376dd0c2e99a6ac4b868f167441e72fe490da9 --- /dev/null +++ b/4AA-huge/val/ETSS-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +ATOM 1 N GLU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLU A 1 2.632 1.444 -0.980 1.00 0.00 H +ATOM 3 H3 GLU A 1 2.494 1.303 0.836 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 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 40 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 41 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 51 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 52 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT SER A 4 15.666 9.048 0.046 1.00 0.00 O +TER 55 SER A 4 +END diff --git a/4AA-huge/val/FAEG-traj-arrays.npz b/4AA-huge/val/FAEG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2c78502f751fc2a2c5e754c7618737271acfd751 --- /dev/null +++ b/4AA-huge/val/FAEG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e097b852005ec7db413de96ce9da61c1008127e27e92f2036fcb551a4b31b8c3 +size 1844583677 diff --git a/4AA-huge/val/FAEG-traj-state0.pdb b/4AA-huge/val/FAEG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4f1639afdd42830f04a649d544d33da04a746355 --- /dev/null +++ b/4AA-huge/val/FAEG-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-11 +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 1.298 0.839 1.00 0.00 H +ATOM 3 H3 PHE A 1 2.639 1.440 -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 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 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 41 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 42 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 43 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 44 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 45 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 46 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 53 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 54 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 55 OXT GLY A 4 15.647 9.043 -0.015 1.00 0.00 O +TER 56 GLY A 4 +END diff --git a/4AA-huge/val/GDPK-traj-arrays.npz b/4AA-huge/val/GDPK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..f7ccdaa24625b2785365cb49daea393d19563101 --- /dev/null +++ b/4AA-huge/val/GDPK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a43164d5d71c2859a5173b66fdd319e1e9c8570843d0cdc3d987e51d927c11e0 +size 1947692696 diff --git a/4AA-huge/val/GDPK-traj-state0.pdb b/4AA-huge/val/GDPK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2e62bb4512de9166bba4bfe7a3cc7bfecd7ae18a --- /dev/null +++ b/4AA-huge/val/GDPK-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-11 +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 1.438 -0.928 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 1.443 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 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 N PRO A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 23 CD PRO A 3 10.419 4.150 0.000 1.00 0.00 C +ATOM 24 HD2 PRO A 3 10.505 3.760 -1.014 1.00 0.00 H +ATOM 25 HD3 PRO A 3 9.997 3.382 0.649 1.00 0.00 H +ATOM 26 CG PRO A 3 11.717 4.690 0.522 1.00 0.00 C +ATOM 27 HG2 PRO A 3 12.540 4.220 -0.016 1.00 0.00 H +ATOM 28 HG3 PRO A 3 11.809 4.474 1.586 1.00 0.00 H +ATOM 29 CB PRO A 3 11.677 6.179 0.276 1.00 0.00 C +ATOM 30 HB2 PRO A 3 12.301 6.418 -0.586 1.00 0.00 H +ATOM 31 HB3 PRO A 3 12.058 6.699 1.155 1.00 0.00 H +ATOM 32 CA PRO A 3 10.208 6.610 0.000 1.00 0.00 C +ATOM 33 HA PRO A 3 9.949 7.190 0.886 1.00 0.00 H +ATOM 34 C PRO A 3 9.854 7.406 -1.248 1.00 0.00 C +ATOM 35 O PRO A 3 9.049 6.961 -2.064 1.00 0.00 O +ATOM 36 N LYS A 4 10.458 8.587 -1.396 1.00 0.00 N +ATOM 37 H LYS A 4 11.113 8.910 -0.698 1.00 0.00 H +ATOM 38 CA LYS A 4 10.206 9.438 -2.541 1.00 0.00 C +ATOM 39 HA LYS A 4 10.477 8.909 -3.455 1.00 0.00 H +ATOM 40 CB LYS A 4 8.734 9.827 -2.622 1.00 0.00 C +ATOM 41 HB2 LYS A 4 8.125 8.927 -2.716 1.00 0.00 H +ATOM 42 HB3 LYS A 4 8.449 10.365 -1.718 1.00 0.00 H +ATOM 43 CG LYS A 4 8.510 10.720 -3.838 1.00 0.00 C +ATOM 44 HG2 LYS A 4 9.118 11.620 -3.745 1.00 0.00 H +ATOM 45 HG3 LYS A 4 8.794 10.182 -4.742 1.00 0.00 H +ATOM 46 CD LYS A 4 7.037 11.109 -3.919 1.00 0.00 C +ATOM 47 HD2 LYS A 4 6.428 10.210 -4.012 1.00 0.00 H +ATOM 48 HD3 LYS A 4 6.753 11.647 -3.015 1.00 0.00 H +ATOM 49 CE LYS A 4 6.814 12.002 -5.134 1.00 0.00 C +ATOM 50 HE2 LYS A 4 7.422 12.902 -5.041 1.00 0.00 H +ATOM 51 HE3 LYS A 4 7.098 11.464 -6.039 1.00 0.00 H +ATOM 52 NZ LYS A 4 5.394 12.377 -5.212 1.00 0.00 N +ATOM 53 HZ1 LYS A 4 5.131 12.876 -4.375 1.00 0.00 H +ATOM 54 HZ2 LYS A 4 5.246 12.969 -6.017 1.00 0.00 H +ATOM 55 HZ3 LYS A 4 4.831 11.543 -5.299 1.00 0.00 H +ATOM 56 C LYS A 4 11.022 10.720 -2.461 1.00 0.00 C +ATOM 57 O LYS A 4 11.773 10.923 -1.510 1.00 0.00 O +ATOM 58 OXT LYS A 4 10.815 11.415 -3.526 1.00 0.00 O +TER 59 LYS A 4 +END diff --git a/4AA-huge/val/GEKT-traj-arrays.npz b/4AA-huge/val/GEKT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c07590bd676dc992b704cd5efb4a3d9e4878df2b --- /dev/null +++ b/4AA-huge/val/GEKT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:407d71f98b3c8052c92c4df6f5b258d673814a535c5deb24154559aadd395e7b +size 2046273110 diff --git a/4AA-huge/val/GEKT-traj-state0.pdb b/4AA-huge/val/GEKT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..acd3926438bf85055ce42db79ea4a74646dda3aa --- /dev/null +++ b/4AA-huge/val/GEKT-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-09 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.571 1.436 0.931 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.568 1.436 -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 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 N LYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 26 H LYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 27 CA LYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 28 HA LYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 29 CB LYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 30 HB2 LYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 31 HB3 LYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 32 CG LYS A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 33 HG2 LYS A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 34 HG3 LYS A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 35 CD LYS A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 36 HD2 LYS A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 37 HD3 LYS A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 38 CE LYS A 3 10.869 10.928 2.389 1.00 0.00 C +ATOM 39 HE2 LYS A 3 11.947 10.769 2.380 1.00 0.00 H +ATOM 40 HE3 LYS A 3 10.575 11.471 1.491 1.00 0.00 H +ATOM 41 NZ LYS A 3 10.499 11.712 3.577 1.00 0.00 N +ATOM 42 HZ1 LYS A 3 10.772 11.209 4.410 1.00 0.00 H +ATOM 43 HZ2 LYS A 3 10.972 12.604 3.552 1.00 0.00 H +ATOM 44 HZ3 LYS A 3 9.500 11.860 3.585 1.00 0.00 H +ATOM 45 C LYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 46 O LYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 47 N THR A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 48 H THR A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 49 CA THR A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 50 HA THR A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 51 CB THR A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 52 HB THR A 4 15.519 6.840 -1.206 1.00 0.00 H +ATOM 53 CG2 THR A 4 13.924 5.400 -1.244 1.00 0.00 C +ATOM 54 HG21 THR A 4 12.835 5.397 -1.271 1.00 0.00 H +ATOM 55 HG22 THR A 4 14.310 4.886 -2.125 1.00 0.00 H +ATOM 56 HG23 THR A 4 14.266 4.886 -0.346 1.00 0.00 H +ATOM 57 OG1 THR A 4 13.980 7.511 -2.411 1.00 0.00 O +ATOM 58 HG1 THR A 4 14.321 7.059 -3.187 1.00 0.00 H +ATOM 59 C THR A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 60 O THR A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 61 OXT THR A 4 15.743 8.897 0.017 1.00 0.00 O +TER 62 THR A 4 +END diff --git a/4AA-huge/val/GGAH-traj-arrays.npz b/4AA-huge/val/GGAH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..6d39c754f4c567a0a149f484cf07217fa608ca20 --- /dev/null +++ b/4AA-huge/val/GGAH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f248cc260e6ae2c470f6a9942ab0399aea60b1b58371e79728db5286ae26db9f +size 1480321090 diff --git a/4AA-huge/val/GGAH-traj-state0.pdb b/4AA-huge/val/GGAH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..d90df91d04e32dcbd2c1fb044216e5d8146ee8d9 --- /dev/null +++ b/4AA-huge/val/GGAH-traj-state0.pdb @@ -0,0 +1,47 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.571 1.437 0.931 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.573 1.430 -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 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 N ALA A 3 9.529 5.342 0.000 1.00 0.00 N +ATOM 18 H ALA A 3 10.115 4.519 0.000 1.00 0.00 H +ATOM 19 CA ALA A 3 10.173 6.639 0.000 1.00 0.00 C +ATOM 20 HA ALA A 3 9.875 7.194 -0.890 1.00 0.00 H +ATOM 21 CB ALA A 3 9.780 7.448 1.232 1.00 0.00 C +ATOM 22 HB1 ALA A 3 10.080 6.909 2.131 1.00 0.00 H +ATOM 23 HB2 ALA A 3 10.278 8.417 1.206 1.00 0.00 H +ATOM 24 HB3 ALA A 3 8.700 7.595 1.241 1.00 0.00 H +ATOM 25 C ALA A 3 11.688 6.499 0.000 1.00 0.00 C +ATOM 26 O ALA A 3 12.212 5.387 0.000 1.00 0.00 O +ATOM 27 N HIS A 4 12.394 7.632 0.000 1.00 0.00 N +ATOM 28 H HIS A 4 11.918 8.523 0.000 1.00 0.00 H +ATOM 29 CA HIS A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 30 HA HIS A 4 14.207 7.119 0.890 1.00 0.00 H +ATOM 31 CB HIS A 4 14.392 6.921 -1.232 1.00 0.00 C +ATOM 32 HB2 HIS A 4 14.044 5.888 -1.241 1.00 0.00 H +ATOM 33 HB3 HIS A 4 14.044 7.429 -2.131 1.00 0.00 H +ATOM 34 CG HIS A 4 15.898 6.870 -1.321 1.00 0.00 C +ATOM 35 ND1 HIS A 4 16.553 6.256 -2.383 1.00 0.00 N +ATOM 36 CE1 HIS A 4 17.853 6.372 -2.183 1.00 0.00 C +ATOM 37 HE1 HIS A 4 18.555 5.955 -2.905 1.00 0.00 H +ATOM 38 NE2 HIS A 4 18.055 7.019 -1.062 1.00 0.00 N +ATOM 39 HE2 HIS A 4 18.962 7.241 -0.677 1.00 0.00 H +ATOM 40 CD2 HIS A 4 16.865 7.348 -0.492 1.00 0.00 C +ATOM 41 HD2 HIS A 4 16.844 7.893 0.451 1.00 0.00 H +ATOM 42 C HIS A 4 14.391 9.052 0.000 1.00 0.00 C +ATOM 43 O HIS A 4 13.627 10.015 0.000 1.00 0.00 O +ATOM 44 OXT HIS A 4 15.673 9.013 0.085 1.00 0.00 O +TER 45 HIS A 4 +END diff --git a/4AA-huge/val/GIIG-traj-arrays.npz b/4AA-huge/val/GIIG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..490851497cae707e78c704c581d140fd0571faa0 --- /dev/null +++ b/4AA-huge/val/GIIG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f25d364da85a0d69917867f2806cbd406c167a4e6dbd75aca845223d7c3f9953 +size 1846890451 diff --git a/4AA-huge/val/GIIG-traj-state0.pdb b/4AA-huge/val/GIIG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8fe74c8bfda70c9a4aa87f773a31cf9ff2d4bbf2 --- /dev/null +++ b/4AA-huge/val/GIIG-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.584 1.424 0.941 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.554 1.441 -0.917 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 N ILE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H ILE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA ILE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA ILE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB ILE A 3 9.799 7.388 1.245 1.00 0.00 C +ATOM 34 HB ILE A 3 8.719 7.533 1.246 1.00 0.00 H +ATOM 35 CG2 ILE A 3 10.207 6.608 2.490 1.00 0.00 C +ATOM 36 HG21 ILE A 3 11.288 6.463 2.491 1.00 0.00 H +ATOM 37 HG22 ILE A 3 9.916 7.165 3.381 1.00 0.00 H +ATOM 38 HG23 ILE A 3 9.711 5.638 2.491 1.00 0.00 H +ATOM 39 CG1 ILE A 3 10.494 8.746 1.245 1.00 0.00 C +ATOM 40 HG12 ILE A 3 11.574 8.602 1.245 1.00 0.00 H +ATOM 41 HG13 ILE A 3 10.202 9.304 0.355 1.00 0.00 H +ATOM 42 CD1 ILE A 3 10.085 9.526 2.490 1.00 0.00 C +ATOM 43 HD11 ILE A 3 10.377 8.969 3.381 1.00 0.00 H +ATOM 44 HD12 ILE A 3 10.582 10.496 2.491 1.00 0.00 H +ATOM 45 HD13 ILE A 3 9.005 9.671 2.491 1.00 0.00 H +ATOM 46 C ILE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 47 O ILE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 48 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 49 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 50 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 53 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 54 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 55 OXT GLY A 4 15.721 8.898 -0.010 1.00 0.00 O +TER 56 GLY A 4 +END diff --git a/4AA-huge/val/GKNV-traj-arrays.npz b/4AA-huge/val/GKNV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b61eae4ca32075c629b90a634fa842ef30f2583d --- /dev/null +++ b/4AA-huge/val/GKNV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0e41eb3bdb27b6f10d89cf1fe2ded01ad1e24019759de7583149c615f34b46ef +size 1041028293 diff --git a/4AA-huge/val/GLHS-traj-arrays.npz b/4AA-huge/val/GLHS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a08b5c1f5a86308444054ab3cb7146e305ac6ad7 --- /dev/null +++ b/4AA-huge/val/GLHS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1d141b49755bbeb3597160ef41a68bf93bf81a2e99c678c468479a729814c044 +size 1912096244 diff --git a/4AA-huge/val/GLHS-traj-state0.pdb b/4AA-huge/val/GLHS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f571eb6852eae9d4649e630c8b07f17b9f8acdb4 --- /dev/null +++ b/4AA-huge/val/GLHS-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.574 1.437 0.933 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.564 1.436 -0.925 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 N HIS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 30 H HIS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 31 CA HIS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 32 HA HIS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 33 CB HIS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 34 HB2 HIS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 35 HB3 HIS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 36 CG HIS A 3 10.465 8.786 1.321 1.00 0.00 C +ATOM 37 ND1 HIS A 3 10.217 9.648 2.383 1.00 0.00 N +ATOM 38 CE1 HIS A 3 10.912 10.752 2.183 1.00 0.00 C +ATOM 39 HE1 HIS A 3 10.861 11.567 2.905 1.00 0.00 H +ATOM 40 NE2 HIS A 3 11.581 10.638 1.062 1.00 0.00 N +ATOM 41 HE2 HIS A 3 12.192 11.344 0.677 1.00 0.00 H +ATOM 42 CD2 HIS A 3 11.331 9.428 0.492 1.00 0.00 C +ATOM 43 HD2 HIS A 3 11.806 9.161 -0.451 1.00 0.00 H +ATOM 44 C HIS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 45 O HIS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 46 N SER A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 47 H SER A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 48 CA SER A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 49 HA SER A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 50 CB SER A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 51 HB2 SER A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 52 HB3 SER A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 53 OG SER A 4 15.859 6.841 -1.197 1.00 0.00 O +ATOM 54 HG SER A 4 16.199 6.389 -1.973 1.00 0.00 H +ATOM 55 C SER A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 56 O SER A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 57 OXT SER A 4 15.742 8.908 0.015 1.00 0.00 O +TER 58 SER A 4 +END diff --git a/4AA-huge/val/GNGA-traj-arrays.npz b/4AA-huge/val/GNGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..eb19e575f7b4ac1be2a94f79342a89901d6596fb --- /dev/null +++ b/4AA-huge/val/GNGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e68bdf9569fdcc114349eda1c12b621eb53924c662ec3e5515fe668242438750 +size 1383596505 diff --git a/4AA-huge/val/GNGA-traj-state0.pdb b/4AA-huge/val/GNGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5ead753f61dd1c2af731e1cd4e9609d7a2127d35 --- /dev/null +++ b/4AA-huge/val/GNGA-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-12-15 +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 2.572 1.436 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 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 N GLY A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H GLY A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA GLY A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 3 9.916 7.166 0.890 1.00 0.00 H +ATOM 29 C GLY A 3 11.719 6.431 0.000 1.00 0.00 C +ATOM 30 O GLY A 3 12.215 5.306 0.000 1.00 0.00 O +ATOM 31 N ALA A 4 12.452 7.547 0.000 1.00 0.00 N +ATOM 32 H ALA A 4 11.998 8.449 0.000 1.00 0.00 H +ATOM 33 CA ALA A 4 13.901 7.511 0.000 1.00 0.00 C +ATOM 34 HA ALA A 4 14.252 6.989 0.890 1.00 0.00 H +ATOM 35 CB ALA A 4 14.432 6.787 -1.232 1.00 0.00 C +ATOM 36 HB1 ALA A 4 14.096 7.303 -2.131 1.00 0.00 H +ATOM 37 HB2 ALA A 4 15.522 6.775 -1.206 1.00 0.00 H +ATOM 38 HB3 ALA A 4 14.059 5.763 -1.241 1.00 0.00 H +ATOM 39 C ALA A 4 14.483 8.917 0.000 1.00 0.00 C +ATOM 40 O ALA A 4 13.743 9.899 0.000 1.00 0.00 O +ATOM 41 OXT ALA A 4 15.768 8.820 0.022 1.00 0.00 O +TER 42 ALA A 4 +END diff --git a/4AA-huge/val/GSAN-traj-arrays.npz b/4AA-huge/val/GSAN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d3cefe3f2fe59ffa71e1315c4fee0077dec2952c --- /dev/null +++ b/4AA-huge/val/GSAN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d00c1b67485c60cc98447a0fa56734411307b50a7e1366fcd0f75d63bcbd77bf +size 1514317984 diff --git a/4AA-huge/val/GSAN-traj-state0.pdb b/4AA-huge/val/GSAN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6ffd1a43812d8dacf000294dcdf384f08aa79fdb --- /dev/null +++ b/4AA-huge/val/GSAN-traj-state0.pdb @@ -0,0 +1,48 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.561 1.436 -0.922 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.585 1.426 0.941 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 N ALA A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 22 H ALA A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 23 CA ALA A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 24 HA ALA A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 25 CB ALA A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 26 HB1 ALA A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 27 HB2 ALA A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 28 HB3 ALA A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 29 C ALA A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 30 O ALA A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 31 N ASN A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 32 H ASN A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 33 CA ASN A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 34 HA ASN A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 35 CB ASN A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 36 HB2 ASN A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 37 HB3 ASN A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 38 CG ASN A 4 15.951 6.820 -1.232 1.00 0.00 C +ATOM 39 OD1 ASN A 4 16.582 7.342 -0.315 1.00 0.00 O +ATOM 40 ND2 ASN A 4 16.542 6.216 -2.266 1.00 0.00 N +ATOM 41 HD21 ASN A 4 17.550 6.175 -2.315 1.00 0.00 H +ATOM 42 HD22 ASN A 4 15.978 5.802 -2.994 1.00 0.00 H +ATOM 43 C ASN A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 44 O ASN A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 45 OXT ASN A 4 15.739 8.918 0.070 1.00 0.00 O +TER 46 ASN A 4 +END diff --git a/4AA-huge/val/GSDV-traj-state0.pdb b/4AA-huge/val/GSDV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..17c7a74b1f35ca285fd5b9656bef41e3204d2097 --- /dev/null +++ b/4AA-huge/val/GSDV-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-09 +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 1.435 -0.929 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.575 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 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 N ASP A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 22 H ASP A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 23 CA ASP A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 24 HA ASP A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 25 CB ASP A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 26 HB2 ASP A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 27 HB3 ASP A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 28 CG ASP A 3 10.539 8.770 1.195 1.00 0.00 C +ATOM 29 OD1 ASP A 3 9.945 9.721 0.620 1.00 0.00 O +ATOM 30 OD2 ASP A 3 11.673 8.837 1.741 1.00 0.00 O +ATOM 31 C ASP A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 32 O ASP A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 33 N VAL A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 34 H VAL A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 35 CA VAL A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 36 HA VAL A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 37 CB VAL A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 38 HB VAL A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 39 CG1 VAL A 4 13.951 7.556 -2.490 1.00 0.00 C +ATOM 40 HG11 VAL A 4 14.312 8.585 -2.481 1.00 0.00 H +ATOM 41 HG12 VAL A 4 14.336 7.043 -3.371 1.00 0.00 H +ATOM 42 HG13 VAL A 4 12.861 7.554 -2.517 1.00 0.00 H +ATOM 43 CG2 VAL A 4 15.954 6.841 -1.195 1.00 0.00 C +ATOM 44 HG21 VAL A 4 16.297 6.328 -0.296 1.00 0.00 H +ATOM 45 HG22 VAL A 4 16.341 6.328 -2.075 1.00 0.00 H +ATOM 46 HG23 VAL A 4 16.316 7.870 -1.186 1.00 0.00 H +ATOM 47 C VAL A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 48 O VAL A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 49 OXT VAL A 4 15.742 8.911 0.045 1.00 0.00 O +TER 50 VAL A 4 +END diff --git a/4AA-huge/val/GTSG-traj-arrays.npz b/4AA-huge/val/GTSG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a7ac3dafb52a7fccb00a760de37119c39180eb0e --- /dev/null +++ b/4AA-huge/val/GTSG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7a4b64141e9cba27dc2f2621aad39b09eac2ca83f0e305c071712d2133c3dba1 +size 1416017936 diff --git a/4AA-huge/val/GTSG-traj-state0.pdb b/4AA-huge/val/GTSG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4032193947463e6fb3ee89205c27ca734ebfbe4f --- /dev/null +++ b/4AA-huge/val/GTSG-traj-state0.pdb @@ -0,0 +1,45 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-12-15 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.555 1.437 -0.918 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.582 1.430 0.939 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 N SER A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H SER A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA SER A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA SER A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB SER A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB2 SER A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 30 HB3 SER A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 31 OG SER A 3 10.494 8.684 1.197 1.00 0.00 O +ATOM 32 HG SER A 3 10.252 9.196 1.973 1.00 0.00 H +ATOM 33 C SER A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 34 O SER A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 35 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 36 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 37 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 38 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 39 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 40 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 41 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 42 OXT GLY A 4 15.721 8.897 -0.005 1.00 0.00 O +TER 43 GLY A 4 +END diff --git a/4AA-huge/val/GTTW-traj-arrays.npz b/4AA-huge/val/GTTW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3d446154fddc4abe6a30ba5942702b3dbb2f818f --- /dev/null +++ b/4AA-huge/val/GTTW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:182816414505592348e98ab66d1857f3afe9fa032797d496cdff258d1374a45f +size 2078486637 diff --git a/4AA-huge/val/GTTW-traj-state0.pdb b/4AA-huge/val/GTTW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0b6f95eb904f580747546b199efc8198c90fd4aa --- /dev/null +++ b/4AA-huge/val/GTTW-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-12 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.560 1.437 -0.922 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.580 1.430 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 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 N THR A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 25 H THR A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 26 CA THR A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 27 HA THR A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 28 CB THR A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 29 HB THR A 3 10.334 8.384 1.206 1.00 0.00 H +ATOM 30 CG2 THR A 3 8.316 7.645 1.244 1.00 0.00 C +ATOM 31 HG21 THR A 3 7.805 6.683 1.271 1.00 0.00 H +ATOM 32 HG22 THR A 3 8.041 8.226 2.125 1.00 0.00 H +ATOM 33 HG23 THR A 3 8.021 8.187 0.346 1.00 0.00 H +ATOM 34 OG1 THR A 3 10.210 6.710 2.411 1.00 0.00 O +ATOM 35 HG1 THR A 3 9.969 7.222 3.187 1.00 0.00 H +ATOM 36 C THR A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 37 O THR A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 38 N TRP A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 39 H TRP A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 40 CA TRP A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 41 HA TRP A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 42 CB TRP A 4 14.430 6.838 -1.232 1.00 0.00 C +ATOM 43 HB2 TRP A 4 14.069 5.810 -1.241 1.00 0.00 H +ATOM 44 HB3 TRP A 4 14.087 7.351 -2.131 1.00 0.00 H +ATOM 45 CG TRP A 4 15.935 6.769 -1.321 1.00 0.00 C +ATOM 46 CD1 TRP A 4 16.660 6.198 -2.293 1.00 0.00 C +ATOM 47 HD1 TRP A 4 16.161 5.718 -3.135 1.00 0.00 H +ATOM 48 NE1 TRP A 4 18.036 6.380 -1.950 1.00 0.00 N +ATOM 49 HE1 TRP A 4 18.824 6.057 -2.493 1.00 0.00 H +ATOM 50 CE2 TRP A 4 18.111 7.033 -0.817 1.00 0.00 C +ATOM 51 CZ2 TRP A 4 19.261 7.422 -0.120 1.00 0.00 C +ATOM 52 HZ2 TRP A 4 20.247 7.180 -0.517 1.00 0.00 H +ATOM 53 CH2 TRP A 4 19.050 8.111 1.069 1.00 0.00 C +ATOM 54 HH2 TRP A 4 19.900 8.444 1.664 1.00 0.00 H +ATOM 55 CZ3 TRP A 4 17.800 8.378 1.505 1.00 0.00 C +ATOM 56 HZ3 TRP A 4 17.653 8.919 2.440 1.00 0.00 H +ATOM 57 CE3 TRP A 4 16.656 7.976 0.786 1.00 0.00 C +ATOM 58 HE3 TRP A 4 15.662 8.209 1.168 1.00 0.00 H +ATOM 59 CD2 TRP A 4 16.869 7.282 -0.412 1.00 0.00 C +ATOM 60 C TRP A 4 14.455 8.969 0.000 1.00 0.00 C +ATOM 61 O TRP A 4 13.703 9.942 0.000 1.00 0.00 O +ATOM 62 OXT TRP A 4 15.731 8.919 0.040 1.00 0.00 O +TER 63 TRP A 4 +END diff --git a/4AA-huge/val/GVIG-traj-arrays.npz b/4AA-huge/val/GVIG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..611091906eefb32475e0c1ef85703e294dca2f1b --- /dev/null +++ b/4AA-huge/val/GVIG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a21be79d8f271c0cbc80bae5d05fc4254c916d1431b85538a634a2d6a7acf9b2 +size 1746830861 diff --git a/4AA-huge/val/GVIG-traj-state0.pdb b/4AA-huge/val/GVIG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..619e69375787badc6c9e6da2b553f429161dfa5c --- /dev/null +++ b/4AA-huge/val/GVIG-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-12 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.565 1.432 0.925 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.570 1.444 -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 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 N ILE A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 27 H ILE A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 28 CA ILE A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 29 HA ILE A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 30 CB ILE A 3 9.799 7.388 1.245 1.00 0.00 C +ATOM 31 HB ILE A 3 8.719 7.533 1.246 1.00 0.00 H +ATOM 32 CG2 ILE A 3 10.207 6.608 2.490 1.00 0.00 C +ATOM 33 HG21 ILE A 3 11.288 6.463 2.491 1.00 0.00 H +ATOM 34 HG22 ILE A 3 9.916 7.165 3.381 1.00 0.00 H +ATOM 35 HG23 ILE A 3 9.711 5.638 2.491 1.00 0.00 H +ATOM 36 CG1 ILE A 3 10.494 8.746 1.245 1.00 0.00 C +ATOM 37 HG12 ILE A 3 11.574 8.602 1.245 1.00 0.00 H +ATOM 38 HG13 ILE A 3 10.202 9.304 0.355 1.00 0.00 H +ATOM 39 CD1 ILE A 3 10.085 9.526 2.490 1.00 0.00 C +ATOM 40 HD11 ILE A 3 10.377 8.969 3.381 1.00 0.00 H +ATOM 41 HD12 ILE A 3 10.582 10.496 2.491 1.00 0.00 H +ATOM 42 HD13 ILE A 3 9.005 9.671 2.491 1.00 0.00 H +ATOM 43 C ILE A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 44 O ILE A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 45 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 46 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 47 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 48 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 49 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 50 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 51 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 52 OXT GLY A 4 15.721 8.898 -0.010 1.00 0.00 O +TER 53 GLY A 4 +END diff --git a/4AA-huge/val/GVKG-traj-state0.pdb b/4AA-huge/val/GVKG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..01e7db436a927afee638aec503144d6fdb93695f --- /dev/null +++ b/4AA-huge/val/GVKG-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +ATOM 1 N GLY A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLY A 1 2.581 1.430 0.938 1.00 0.00 H +ATOM 3 H3 GLY A 1 2.561 1.437 -0.922 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 N LYS A 3 9.547 5.319 0.000 1.00 0.00 N +ATOM 27 H LYS A 3 10.124 4.489 0.000 1.00 0.00 H +ATOM 28 CA LYS A 3 10.207 6.608 0.000 1.00 0.00 C +ATOM 29 HA LYS A 3 9.916 7.166 -0.890 1.00 0.00 H +ATOM 30 CB LYS A 3 9.824 7.421 1.232 1.00 0.00 C +ATOM 31 HB2 LYS A 3 8.746 7.582 1.241 1.00 0.00 H +ATOM 32 HB3 LYS A 3 10.118 6.880 2.131 1.00 0.00 H +ATOM 33 CG LYS A 3 10.538 8.768 1.195 1.00 0.00 C +ATOM 34 HG2 LYS A 3 11.616 8.609 1.186 1.00 0.00 H +ATOM 35 HG3 LYS A 3 10.244 9.311 0.296 1.00 0.00 H +ATOM 36 CD LYS A 3 10.155 9.581 2.427 1.00 0.00 C +ATOM 37 HD2 LYS A 3 9.077 9.742 2.436 1.00 0.00 H +ATOM 38 HD3 LYS A 3 10.449 9.039 3.326 1.00 0.00 H +ATOM 39 CE LYS A 3 10.869 10.928 2.389 1.00 0.00 C +ATOM 40 HE2 LYS A 3 11.947 10.769 2.380 1.00 0.00 H +ATOM 41 HE3 LYS A 3 10.575 11.471 1.491 1.00 0.00 H +ATOM 42 NZ LYS A 3 10.499 11.712 3.577 1.00 0.00 N +ATOM 43 HZ1 LYS A 3 10.772 11.209 4.410 1.00 0.00 H +ATOM 44 HZ2 LYS A 3 10.972 12.604 3.552 1.00 0.00 H +ATOM 45 HZ3 LYS A 3 9.500 11.860 3.585 1.00 0.00 H +ATOM 46 C LYS A 3 11.721 6.449 0.000 1.00 0.00 C +ATOM 47 O LYS A 3 12.231 5.331 0.000 1.00 0.00 O +ATOM 48 N GLY A 4 12.440 7.574 0.000 1.00 0.00 N +ATOM 49 H GLY A 4 11.976 8.471 0.000 1.00 0.00 H +ATOM 50 CA GLY A 4 13.889 7.556 0.000 1.00 0.00 C +ATOM 51 HA2 GLY A 4 14.247 7.038 0.890 1.00 0.00 H +ATOM 52 HA3 GLY A 4 14.247 7.038 -0.890 1.00 0.00 H +ATOM 53 C GLY A 4 14.437 8.976 0.000 1.00 0.00 C +ATOM 54 O GLY A 4 13.674 9.939 0.000 1.00 0.00 O +ATOM 55 OXT GLY A 4 15.721 8.898 -0.022 1.00 0.00 O +TER 56 GLY A 4 +END diff --git a/4AA-huge/val/HNNS-traj-arrays.npz b/4AA-huge/val/HNNS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..646e5001e05bc045423d4309c7297ad38f61eb4b --- /dev/null +++ b/4AA-huge/val/HNNS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:403df14216cde682955cc5da6d279715e6367f5ad2468837533444f5b83be1c4 +size 1979126741 diff --git a/4AA-huge/val/HNNS-traj-state0.pdb b/4AA-huge/val/HNNS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..be231dfa38b88e1ead948a721cee1e48fba623c5 --- /dev/null +++ b/4AA-huge/val/HNNS-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +ATOM 1 N HIS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 HIS A 1 2.640 1.444 -0.986 1.00 0.00 H +ATOM 3 H3 HIS A 1 2.494 1.313 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 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 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 40 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 41 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 42 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 43 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 44 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 45 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 46 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 56 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 57 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT SER A 4 15.666 9.052 0.037 1.00 0.00 O +TER 60 SER A 4 +END diff --git a/4AA-huge/val/HSPS-traj-arrays.npz b/4AA-huge/val/HSPS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..08c01942a66440691c58be7bba58e438dc689dea --- /dev/null +++ b/4AA-huge/val/HSPS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9c2c2b039bb052aee61abc947199230e338c2bb0cb2c0557df69e264d5d939ab +size 1880987131 diff --git a/4AA-huge/val/HSPS-traj-state0.pdb b/4AA-huge/val/HSPS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5e54afd49e9faa3a1d262dd0979943a52ca1e5a2 --- /dev/null +++ b/4AA-huge/val/HSPS-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-11 +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 2.493 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 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 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 33 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 34 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 35 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 36 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 37 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 38 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 39 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 40 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 41 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 42 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 43 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 44 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 45 N SER A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 46 H SER A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 47 CA SER A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 48 HA SER A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 49 CB SER A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 50 HB2 SER A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 51 HB3 SER A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 52 OG SER A 4 8.428 10.720 -3.762 1.00 0.00 O +ATOM 53 HG SER A 4 7.498 10.953 -3.813 1.00 0.00 H +ATOM 54 C SER A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 55 O SER A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 56 OXT SER A 4 10.698 11.503 -3.521 1.00 0.00 O +TER 57 SER A 4 +END diff --git a/4AA-huge/val/IADL-traj-state0.pdb b/4AA-huge/val/IADL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..406c92c55a44b0b6236aa58a01bedfe66247bbf2 --- /dev/null +++ b/4AA-huge/val/IADL-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +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 1.468 -1.086 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.326 1.256 0.605 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 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 40 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 41 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 42 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 54 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 55 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 56 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 57 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 58 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 59 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 60 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 61 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT LEU A 4 15.666 9.065 0.039 1.00 0.00 O +TER 64 LEU A 4 +END diff --git a/4AA-huge/val/ILLS-traj-arrays.npz b/4AA-huge/val/ILLS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3569a7c65b8b1d1e0b6e4f07a9054fa297f7062b --- /dev/null +++ b/4AA-huge/val/ILLS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2d56832f0f73e1e74f26d70abc0bdff8322066a25611c3f4b4176fa6e31d00de +size 2379186514 diff --git a/4AA-huge/val/ILLS-traj-state0.pdb b/4AA-huge/val/ILLS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f6b27ef81f4856ea820921342508a4d0f9422afd --- /dev/null +++ b/4AA-huge/val/ILLS-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-17 +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 1.462 -1.084 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.325 1.261 0.607 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 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 51 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 52 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 53 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 54 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 55 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 57 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 58 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 66 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 67 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 68 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 69 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT SER A 4 15.666 9.052 0.042 1.00 0.00 O +TER 72 SER A 4 +END diff --git a/4AA-huge/val/ISKT-traj-arrays.npz b/4AA-huge/val/ISKT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..de72bcb867d73143d149ecdbf505f37e94a834b0 --- /dev/null +++ b/4AA-huge/val/ISKT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:12f5023c2532796db98fc857ad17b040c917ca3000e9f33e366d8f1549659cbb +size 2310747522 diff --git a/4AA-huge/val/ISKT-traj-state0.pdb b/4AA-huge/val/ISKT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..695ebe81b4e668e8ac35e5860521bd40f4b11975 --- /dev/null +++ b/4AA-huge/val/ISKT-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +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 1.465 -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 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 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 41 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 43 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 44 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 45 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 46 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 47 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 48 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 49 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 50 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 51 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 52 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 53 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 61 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 62 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 63 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 64 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 65 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 66 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 67 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 68 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 69 OXT THR A 4 15.667 9.041 0.017 1.00 0.00 O +TER 70 THR A 4 +END diff --git a/4AA-huge/val/ITFA-traj-arrays.npz b/4AA-huge/val/ITFA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..91e507439dbf8b631975cfb2419864e8ab92ebb3 --- /dev/null +++ b/4AA-huge/val/ITFA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4263f5be13072ef3e9d6aefedb577a8ef05cd125316d667e62193d2f59c13538 +size 2211112171 diff --git a/4AA-huge/val/ITFA-traj-state0.pdb b/4AA-huge/val/ITFA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..02456c6e354346d78328e9bda07dee0a13add380 --- /dev/null +++ b/4AA-huge/val/ITFA-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-12 +ATOM 1 N ILE A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ILE A 1 2.337 1.258 0.624 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.781 1.464 -1.076 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 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 44 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 45 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 46 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 47 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 48 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 49 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 50 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 51 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 52 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 53 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 54 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 55 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 56 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 57 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 58 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 59 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 60 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 61 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 63 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 64 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT ALA A 4 15.666 9.035 -0.017 1.00 0.00 O +TER 67 ALA A 4 +END diff --git a/4AA-huge/val/IYHA-traj-arrays.npz b/4AA-huge/val/IYHA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..11b7749eb8ae69a1021bc6ac8ae73cb5e98340de --- /dev/null +++ b/4AA-huge/val/IYHA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7b84369d2f51c81a102e212d13a220f8630a925fa1a436ed24f6e91cfda66eba +size 2346550157 diff --git a/4AA-huge/val/IYHA-traj-state0.pdb b/4AA-huge/val/IYHA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..beb3036a415d04f0ddb38350351aab1322c047ca --- /dev/null +++ b/4AA-huge/val/IYHA-traj-state0.pdb @@ -0,0 +1,73 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +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 1.263 0.607 1.00 0.00 H +ATOM 3 H3 ILE A 1 2.801 1.457 -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 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 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 51 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 52 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 53 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 54 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 55 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 56 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 57 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 58 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 59 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 60 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 61 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 62 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 63 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 64 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 65 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 66 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 67 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 68 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 69 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 70 OXT ALA A 4 15.666 9.038 -0.014 1.00 0.00 O +TER 71 ALA A 4 +END diff --git a/4AA-huge/val/IYTN-traj-state0.pdb b/4AA-huge/val/IYTN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b9736854e11cb37f439e5411570abd6721529ffc --- /dev/null +++ b/4AA-huge/val/IYTN-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-11 +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 1.258 0.604 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 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 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 49 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 50 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 51 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 52 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 53 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 54 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 55 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 65 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 66 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 67 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 68 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 69 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT ASN A 4 15.664 9.064 0.070 1.00 0.00 O +TER 72 ASN A 4 +END diff --git a/4AA-huge/val/KAPN-traj-arrays.npz b/4AA-huge/val/KAPN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4d3f0f4513b5bc432e98b12400e42154e0a63133 --- /dev/null +++ b/4AA-huge/val/KAPN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0e693b1b16e69447c3b2b2c545634d5f5b6d4bc6b685e052b6ff3fe099580aaf +size 2113438998 diff --git a/4AA-huge/val/KAPN-traj-state0.pdb b/4AA-huge/val/KAPN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a784b2473ba024f68d92515c05ba123185aa439b --- /dev/null +++ b/4AA-huge/val/KAPN-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-16 +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 1.447 -0.991 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.490 1.296 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 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 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 37 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 38 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 39 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 40 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 41 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 42 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 43 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 44 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 45 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 46 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 47 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 48 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 49 N ASN A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 50 H ASN A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 51 CA ASN A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 52 HA ASN A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 53 CB ASN A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 54 HB2 ASN A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 55 HB3 ASN A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 56 CG ASN A 4 8.372 10.775 -3.825 1.00 0.00 C +ATOM 57 OD1 ASN A 4 9.284 11.104 -4.581 1.00 0.00 O +ATOM 58 ND2 ASN A 4 7.108 11.166 -4.002 1.00 0.00 N +ATOM 59 HD21 ASN A 4 6.870 11.759 -4.784 1.00 0.00 H +ATOM 60 HD22 ASN A 4 6.395 10.868 -3.351 1.00 0.00 H +ATOM 61 C ASN A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 62 O ASN A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 63 OXT ASN A 4 10.723 11.504 -3.523 1.00 0.00 O +TER 64 ASN A 4 +END diff --git a/4AA-huge/val/KASN-traj-state0.pdb b/4AA-huge/val/KASN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b438587f2e9528eddef7cdc971074e33e521a83e --- /dev/null +++ b/4AA-huge/val/KASN-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +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 1.297 0.828 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.649 1.449 -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 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 36 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 37 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 38 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 39 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 40 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 41 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 42 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 43 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 44 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 51 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 53 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 54 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 55 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 56 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 57 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 58 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT ASN A 4 15.664 9.064 0.066 1.00 0.00 O +TER 61 ASN A 4 +END diff --git a/4AA-huge/val/KCVF-traj-state0.pdb b/4AA-huge/val/KCVF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9e450abfbfbd339cab336e015fff71300a527f2e --- /dev/null +++ b/4AA-huge/val/KCVF-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +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 1.442 -0.993 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.491 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 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 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 43 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 44 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 45 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 46 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 48 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 49 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 60 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 61 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 62 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 63 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 64 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 65 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 66 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 67 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 68 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 69 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 70 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 71 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 72 OXT PHE A 4 15.661 9.063 0.073 1.00 0.00 O +TER 73 PHE A 4 +END diff --git a/4AA-huge/val/KDWT-traj-state0.pdb b/4AA-huge/val/KDWT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cb85e54a50ee0211fa1f29bc194343eadac45029 --- /dev/null +++ b/4AA-huge/val/KDWT-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +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 1.431 -0.991 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.488 1.313 0.832 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 N TRP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H TRP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA TRP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA TRP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB TRP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 TRP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 TRP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG TRP A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 45 CD1 TRP A 3 10.214 9.770 2.293 1.00 0.00 C +ATOM 46 HD1 TRP A 3 9.560 9.544 3.135 1.00 0.00 H +ATOM 47 NE1 TRP A 3 11.003 10.912 1.950 1.00 0.00 N +ATOM 48 HE1 TRP A 3 11.074 11.761 2.493 1.00 0.00 H +ATOM 49 CE2 TRP A 3 11.618 10.681 0.817 1.00 0.00 C +ATOM 50 CZ2 TRP A 3 12.488 11.528 0.120 1.00 0.00 C +ATOM 51 HZ2 TRP A 3 12.722 12.515 0.517 1.00 0.00 H +ATOM 52 CH2 TRP A 3 13.005 11.026 -1.069 1.00 0.00 C +ATOM 53 HH2 TRP A 3 13.689 11.630 -1.664 1.00 0.00 H +ATOM 54 CZ3 TRP A 3 12.674 9.792 -1.505 1.00 0.00 C +ATOM 55 HZ3 TRP A 3 13.089 9.414 -2.440 1.00 0.00 H +ATOM 56 CE3 TRP A 3 11.795 8.956 -0.786 1.00 0.00 C +ATOM 57 HE3 TRP A 3 11.550 7.965 -1.168 1.00 0.00 H +ATOM 58 CD2 TRP A 3 11.274 9.462 0.412 1.00 0.00 C +ATOM 59 C TRP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O TRP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 67 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 68 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 69 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 70 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 71 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 72 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 73 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT THR A 4 15.669 9.038 0.037 1.00 0.00 O +TER 76 THR A 4 +END diff --git a/4AA-huge/val/KGKA-traj-arrays.npz b/4AA-huge/val/KGKA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0f4c658d5d97e5dcaab378f899051cd7a2d6e2b4 --- /dev/null +++ b/4AA-huge/val/KGKA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2b07b5c0eca596a2b7b471d8f003fd1945a788c0b78b4ddd6726ddcbab1547be +size 2143972858 diff --git a/4AA-huge/val/KGKA-traj-state0.pdb b/4AA-huge/val/KGKA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b58bc5cd45d4ba1a88d7ef8598921723dd179861 --- /dev/null +++ b/4AA-huge/val/KGKA-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-11 +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 1.298 0.834 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.654 1.438 -0.994 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 N LYS A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 33 H LYS A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 34 CA LYS A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 35 HA LYS A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 36 CB LYS A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 37 HB2 LYS A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 38 HB3 LYS A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 39 CG LYS A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 40 HG2 LYS A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 41 HG3 LYS A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 42 CD LYS A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 43 HD2 LYS A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 44 HD3 LYS A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 45 CE LYS A 3 10.681 11.050 2.389 1.00 0.00 C +ATOM 46 HE2 LYS A 3 11.763 10.916 2.380 1.00 0.00 H +ATOM 47 HE3 LYS A 3 10.374 11.585 1.491 1.00 0.00 H +ATOM 48 NZ LYS A 3 10.293 11.824 3.577 1.00 0.00 N +ATOM 49 HZ1 LYS A 3 10.578 11.328 4.410 1.00 0.00 H +ATOM 50 HZ2 LYS A 3 10.744 12.727 3.552 1.00 0.00 H +ATOM 51 HZ3 LYS A 3 9.291 11.948 3.585 1.00 0.00 H +ATOM 52 C LYS A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 53 O LYS A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 54 N ALA A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 55 H ALA A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 56 CA ALA A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 57 HA ALA A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 58 CB ALA A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 59 HB1 ALA A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 60 HB2 ALA A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 61 HB3 ALA A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 62 C ALA A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 63 O ALA A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 64 OXT ALA A 4 15.601 9.131 0.000 1.00 0.00 O +TER 65 ALA A 4 +END diff --git a/4AA-huge/val/KRDT-traj-arrays.npz b/4AA-huge/val/KRDT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fa5a9968513e320c9845fdaeb168a8dd6dd7a85b --- /dev/null +++ b/4AA-huge/val/KRDT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d488985659573dc0840c1cad27e715d0e4498e6ff2fbedb5f26d79894828d7ae +size 1258115136 diff --git a/4AA-huge/val/KTKL-traj-arrays.npz b/4AA-huge/val/KTKL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..d1b2f1982aa0ed5306d3500f407d647f49701c99 --- /dev/null +++ b/4AA-huge/val/KTKL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:172d3ed34564f9cdda7648803b0cf67a0c143d2fdc57e2b805b5589b61747339 +size 2676360567 diff --git a/4AA-huge/val/KTKL-traj-state0.pdb b/4AA-huge/val/KTKL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cd5d8ed93fe7d964095de4faa8a26869fedab084 --- /dev/null +++ b/4AA-huge/val/KTKL-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-19 +ATOM 1 N LYS A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LYS A 1 2.638 1.449 -0.985 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.487 1.306 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 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 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 47 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 48 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 49 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 50 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 51 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 52 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 53 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 54 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 55 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 56 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 57 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 58 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 59 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 69 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 70 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 71 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 72 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 73 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 74 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 75 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 76 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 77 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 78 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT LEU A 4 15.667 9.062 0.036 1.00 0.00 O +TER 81 LEU A 4 +END diff --git a/4AA-huge/val/KVCL-traj-arrays.npz b/4AA-huge/val/KVCL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fef8986c84eb74f8565cd09d1ed44fcd3b5cd4bd --- /dev/null +++ b/4AA-huge/val/KVCL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fd6741300e85066e797c796bb4d5442ef70d37df917be564b85e3b407fdbd817 +size 2378050484 diff --git a/4AA-huge/val/KVCL-traj-state0.pdb b/4AA-huge/val/KVCL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5059cdbd38e2f81683b94fd8160da05bd1e4bea7 --- /dev/null +++ b/4AA-huge/val/KVCL-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +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 1.441 -0.991 1.00 0.00 H +ATOM 3 H3 LYS A 1 2.492 1.298 0.832 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 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 49 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 50 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 51 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 52 N LEU A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 53 H LEU A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 54 CA LEU A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 55 HA LEU A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 56 CB LEU A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 57 HB2 LEU A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 HB3 LEU A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 CG LEU A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG LEU A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 61 CD1 LEU A 4 16.392 6.276 0.063 1.00 0.00 C +ATOM 62 HD11 LEU A 4 16.044 5.243 0.055 1.00 0.00 H +ATOM 63 HD12 LEU A 4 17.482 6.291 0.090 1.00 0.00 H +ATOM 64 HD13 LEU A 4 16.000 6.784 0.944 1.00 0.00 H +ATOM 65 CD2 LEU A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 66 HD21 LEU A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 HD22 LEU A 4 17.543 6.291 -2.400 1.00 0.00 H +ATOM 68 HD23 LEU A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 69 C LEU A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O LEU A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT LEU A 4 15.666 9.061 0.050 1.00 0.00 O +TER 72 LEU A 4 +END diff --git a/4AA-huge/val/LAKS-traj-arrays.npz b/4AA-huge/val/LAKS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2607a929d334458d9c4137871d38d37a06ed078e --- /dev/null +++ b/4AA-huge/val/LAKS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:de2794bf2208e902387b4cd201efc059b02ab859531b2a565c0d11f765ca8f36 +size 2177416234 diff --git a/4AA-huge/val/LAKS-traj-state0.pdb b/4AA-huge/val/LAKS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6bc76dd88d5ee42c97a41945d18449f9d41b9af5 --- /dev/null +++ b/4AA-huge/val/LAKS-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-09-17 +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 1.432 -0.988 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 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 43 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 44 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 46 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 47 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 48 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 49 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 50 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 51 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 52 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 62 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 63 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT SER A 4 15.666 9.049 0.030 1.00 0.00 O +TER 66 SER A 4 +END diff --git a/4AA-huge/val/LEFF-traj-state0.pdb b/4AA-huge/val/LEFF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2c244398cc5bc415ad1cb544370d6642cd8115b3 --- /dev/null +++ b/4AA-huge/val/LEFF-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.506 1.298 0.846 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.632 1.444 -0.980 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 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 38 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 39 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 40 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 41 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 42 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 43 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 44 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 45 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 46 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 47 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 48 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 49 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 50 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 51 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 52 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 53 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 54 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 55 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 56 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 57 N PHE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 58 H PHE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 59 CA PHE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 60 HA PHE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 61 CB PHE A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 62 HB2 PHE A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 63 HB3 PHE A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 64 CG PHE A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 65 CD1 PHE A 4 16.502 6.286 -2.410 1.00 0.00 C +ATOM 66 HD1 PHE A 4 15.894 5.833 -3.193 1.00 0.00 H +ATOM 67 CE1 PHE A 4 17.899 6.238 -2.492 1.00 0.00 C +ATOM 68 HE1 PHE A 4 18.379 5.749 -3.340 1.00 0.00 H +ATOM 69 CZ PHE A 4 18.680 6.819 -1.486 1.00 0.00 C +ATOM 70 HZ PHE A 4 19.768 6.782 -1.550 1.00 0.00 H +ATOM 71 CE2 PHE A 4 18.064 7.448 -0.397 1.00 0.00 C +ATOM 72 HE2 PHE A 4 18.672 7.900 0.386 1.00 0.00 H +ATOM 73 CD2 PHE A 4 16.667 7.495 -0.315 1.00 0.00 C +ATOM 74 HD2 PHE A 4 16.188 7.985 0.533 1.00 0.00 H +ATOM 75 C PHE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 76 O PHE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 77 OXT PHE A 4 15.663 9.066 0.038 1.00 0.00 O +TER 78 PHE A 4 +END diff --git a/4AA-huge/val/LFLT-traj-arrays.npz b/4AA-huge/val/LFLT-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2871fdb59a1416089e973ba448dffdb5291779d0 --- /dev/null +++ b/4AA-huge/val/LFLT-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:940c01b4089c9ce3cd49916526b8e36edd07eb66674b38c7d05fa72a49cf7828 +size 2513195779 diff --git a/4AA-huge/val/LFLT-traj-state0.pdb b/4AA-huge/val/LFLT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8616cd3b0313be3fc9248a4a8586db5b480f5983 --- /dev/null +++ b/4AA-huge/val/LFLT-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.493 1.296 0.832 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.638 1.438 -0.984 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 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 52 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 53 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 54 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 55 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 56 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 57 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 58 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 59 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 67 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 68 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 69 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 70 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 71 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 72 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 73 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT THR A 4 15.667 9.045 0.029 1.00 0.00 O +TER 76 THR A 4 +END diff --git a/4AA-huge/val/LGVA-traj-arrays.npz b/4AA-huge/val/LGVA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..a2047c78f949a95afc4ca894042f5f1b78fa1bd5 --- /dev/null +++ b/4AA-huge/val/LGVA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:57bed29aa124f1062acbb1289c6602b58c84b15971f37a944096dd23cf5d146e +size 1845963396 diff --git a/4AA-huge/val/LGVA-traj-state0.pdb b/4AA-huge/val/LGVA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7cb6b8d76a9a7b0281f517d023c2d6d2147d40ef --- /dev/null +++ b/4AA-huge/val/LGVA-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.489 1.296 0.828 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.654 1.430 -0.994 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 N VAL A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 30 H VAL A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 31 CA VAL A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 32 HA VAL A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 33 CB VAL A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 34 HB VAL A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 35 CG1 VAL A 3 10.153 6.770 2.490 1.00 0.00 C +ATOM 36 HG11 VAL A 3 11.235 6.636 2.481 1.00 0.00 H +ATOM 37 HG12 VAL A 3 9.865 7.344 3.371 1.00 0.00 H +ATOM 38 HG13 VAL A 3 9.667 5.795 2.517 1.00 0.00 H +ATOM 39 CG2 VAL A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 40 HG21 VAL A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 41 HG22 VAL A 3 10.116 9.457 2.075 1.00 0.00 H +ATOM 42 HG23 VAL A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 43 C VAL A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 44 O VAL A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 45 N ALA A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 46 H ALA A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 47 CA ALA A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 48 HA ALA A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 49 CB ALA A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 50 HB1 ALA A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 51 HB2 ALA A 4 15.431 7.076 -1.206 1.00 0.00 H +ATOM 52 HB3 ALA A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 53 C ALA A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 54 O ALA A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 55 OXT ALA A 4 15.601 9.131 0.015 1.00 0.00 O +TER 56 ALA A 4 +END diff --git a/4AA-huge/val/LIGY-traj-state0.pdb b/4AA-huge/val/LIGY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c943996ee8f6d0f8d327d58e9c85d6a17ffd5da4 --- /dev/null +++ b/4AA-huge/val/LIGY-traj-state0.pdb @@ -0,0 +1,72 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-16 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.629 1.435 -0.977 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.504 1.305 0.847 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 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 46 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 47 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 48 N TYR A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 49 H TYR A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 50 CA TYR A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 51 HA TYR A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 52 CB TYR A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 53 HB2 TYR A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 54 HB3 TYR A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 55 CG TYR A 4 15.893 6.917 -1.195 1.00 0.00 C +ATOM 56 CD1 TYR A 4 16.620 6.312 -2.227 1.00 0.00 C +ATOM 57 HD1 TYR A 4 16.096 5.839 -3.058 1.00 0.00 H +ATOM 58 CE1 TYR A 4 18.019 6.315 -2.193 1.00 0.00 C +ATOM 59 HE1 TYR A 4 18.585 5.844 -2.997 1.00 0.00 H +ATOM 60 CZ TYR A 4 18.692 6.923 -1.126 1.00 0.00 C +ATOM 61 OH TYR A 4 20.051 6.926 -1.092 1.00 0.00 O +ATOM 62 HH TYR A 4 20.446 6.484 -1.848 1.00 0.00 H +ATOM 63 CE2 TYR A 4 17.965 7.528 -0.094 1.00 0.00 C +ATOM 64 HE2 TYR A 4 18.489 8.001 0.737 1.00 0.00 H +ATOM 65 CD2 TYR A 4 16.565 7.525 -0.128 1.00 0.00 C +ATOM 66 HD2 TYR A 4 15.999 7.996 0.676 1.00 0.00 H +ATOM 67 C TYR A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 68 O TYR A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 69 OXT TYR A 4 15.689 8.995 0.076 1.00 0.00 O +TER 70 TYR A 4 +END diff --git a/4AA-huge/val/LIGY-traj.chk-sim.pickle.gz.old b/4AA-huge/val/LIGY-traj.chk-sim.pickle.gz.old new file mode 100644 index 0000000000000000000000000000000000000000..f185d9a04cafaa8350ba92f6dc3974c96596bd54 --- /dev/null +++ b/4AA-huge/val/LIGY-traj.chk-sim.pickle.gz.old @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2209a52fed0f25a1d93660480cc00a2364dc345500e174170cc641dd6d3b7a8c +size 1773432123 diff --git a/4AA-huge/val/LLAK-traj-arrays.npz b/4AA-huge/val/LLAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..45220956cda9df761610c11022926d4fce04376a --- /dev/null +++ b/4AA-huge/val/LLAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6a0e71de885213a222246467f5f16dda928872650ca0caa328fa50c2e107fdb9 +size 2446562932 diff --git a/4AA-huge/val/LLAK-traj-state0.pdb b/4AA-huge/val/LLAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..824b055b8f78512a27fbb1b4d9d636bcde5aa935 --- /dev/null +++ b/4AA-huge/val/LLAK-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-19 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.493 1.300 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.642 1.432 -0.986 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 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 65 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 66 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 67 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 68 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 69 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 70 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 71 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT LYS A 4 15.665 9.049 0.063 1.00 0.00 O +TER 74 LYS A 4 +END diff --git a/4AA-huge/val/LLAN-traj-arrays.npz b/4AA-huge/val/LLAN-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..70eaaafd4e21ed0c2d342da4e1baa10dbecb3892 --- /dev/null +++ b/4AA-huge/val/LLAN-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6a2896fd7bb30cc33adb7c1cede9ea399581eba2774c09291b31b6ad5b188c72 +size 2180431674 diff --git a/4AA-huge/val/LLAN-traj-state0.pdb b/4AA-huge/val/LLAN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0e2834aace97e74d0f088c305aa2713818d5c1e5 --- /dev/null +++ b/4AA-huge/val/LLAN-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-16 +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 1.432 -0.986 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.494 1.301 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 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ASN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ASN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ASN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ASN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ASN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ASN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ASN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ASN A 4 15.902 6.966 -1.232 1.00 0.00 C +ATOM 59 OD1 ASN A 4 16.526 7.495 -0.315 1.00 0.00 O +ATOM 60 ND2 ASN A 4 16.500 6.369 -2.266 1.00 0.00 N +ATOM 61 HD21 ASN A 4 17.508 6.341 -2.315 1.00 0.00 H +ATOM 62 HD22 ASN A 4 15.941 5.948 -2.994 1.00 0.00 H +ATOM 63 C ASN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O ASN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT ASN A 4 15.664 9.062 0.070 1.00 0.00 O +TER 66 ASN A 4 +END diff --git a/4AA-huge/val/LLAR-traj-state0.pdb b/4AA-huge/val/LLAR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..de921cf30ee277bbc1b2c8fb1b6bcbf171f24589 --- /dev/null +++ b/4AA-huge/val/LLAR-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-11 +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 1.435 -0.986 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.495 1.302 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 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 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 47 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 48 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 59 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 60 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 62 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 63 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 64 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 65 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 66 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 67 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 68 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 69 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 70 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 71 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 72 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 73 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT ARG A 4 15.665 9.049 0.065 1.00 0.00 O +TER 76 ARG A 4 +END diff --git a/4AA-huge/val/LRGW-traj-state0.pdb b/4AA-huge/val/LRGW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5f63c44f91bcdf5214d4435f4ed8c2d5bbad031b --- /dev/null +++ b/4AA-huge/val/LRGW-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +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 1.296 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.643 1.432 -0.986 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 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 51 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 52 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 53 N TRP A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 54 H TRP A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 55 CA TRP A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 56 HA TRP A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 57 CB TRP A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 58 HB2 TRP A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 59 HB3 TRP A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 60 CG TRP A 4 15.889 6.844 -1.321 1.00 0.00 C +ATOM 61 CD1 TRP A 4 16.614 6.274 -2.293 1.00 0.00 C +ATOM 62 HD1 TRP A 4 16.115 5.794 -3.135 1.00 0.00 H +ATOM 63 NE1 TRP A 4 17.990 6.456 -1.950 1.00 0.00 N +ATOM 64 HE1 TRP A 4 18.778 6.132 -2.493 1.00 0.00 H +ATOM 65 CE2 TRP A 4 18.064 7.109 -0.817 1.00 0.00 C +ATOM 66 CZ2 TRP A 4 19.215 7.498 -0.120 1.00 0.00 C +ATOM 67 HZ2 TRP A 4 20.200 7.256 -0.517 1.00 0.00 H +ATOM 68 CH2 TRP A 4 19.003 8.186 1.069 1.00 0.00 C +ATOM 69 HH2 TRP A 4 19.853 8.520 1.664 1.00 0.00 H +ATOM 70 CZ3 TRP A 4 17.754 8.453 1.505 1.00 0.00 C +ATOM 71 HZ3 TRP A 4 17.607 8.995 2.440 1.00 0.00 H +ATOM 72 CE3 TRP A 4 16.609 8.052 0.786 1.00 0.00 C +ATOM 73 HE3 TRP A 4 15.616 8.285 1.168 1.00 0.00 H +ATOM 74 CD2 TRP A 4 16.822 7.358 -0.412 1.00 0.00 C +ATOM 75 C TRP A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 76 O TRP A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 77 OXT TRP A 4 15.684 8.994 0.043 1.00 0.00 O +TER 78 TRP A 4 +END diff --git a/4AA-huge/val/LRPH-traj-arrays.npz b/4AA-huge/val/LRPH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..64f31d1fad178690eb1d41837cbc661d73d96ae1 --- /dev/null +++ b/4AA-huge/val/LRPH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a962f8dde27baca408f6cf41774d922c1e564e0f1fa31a1ea90c12ed012ac6c3 +size 2581657597 diff --git a/4AA-huge/val/LRPH-traj-state0.pdb b/4AA-huge/val/LRPH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a54d093bd052f1dc973216a6e388791a7cb4837d --- /dev/null +++ b/4AA-huge/val/LRPH-traj-state0.pdb @@ -0,0 +1,80 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.628 1.434 -0.977 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.503 1.301 0.844 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 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 48 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 49 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 50 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 51 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 52 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 53 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 54 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 55 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 56 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 57 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 58 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 59 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 60 N HIS A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 61 H HIS A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 62 CA HIS A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 63 HA HIS A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 64 CB HIS A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 65 HB2 HIS A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 66 HB3 HIS A 4 8.357 10.419 -1.718 1.00 0.00 H +ATOM 67 CG HIS A 4 8.275 10.770 -3.787 1.00 0.00 C +ATOM 68 ND1 HIS A 4 6.969 11.195 -4.001 1.00 0.00 N +ATOM 69 CE1 HIS A 4 6.958 11.948 -5.085 1.00 0.00 C +ATOM 70 HE1 HIS A 4 6.023 12.388 -5.433 1.00 0.00 H +ATOM 71 NE2 HIS A 4 8.174 12.022 -5.566 1.00 0.00 N +ATOM 72 HE2 HIS A 4 8.439 12.537 -6.393 1.00 0.00 H +ATOM 73 CD2 HIS A 4 9.026 11.302 -4.788 1.00 0.00 C +ATOM 74 HD2 HIS A 4 10.085 11.252 -5.042 1.00 0.00 H +ATOM 75 C HIS A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 76 O HIS A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 77 OXT HIS A 4 10.731 11.494 -3.530 1.00 0.00 O +TER 78 HIS A 4 +END diff --git a/4AA-huge/val/LSGL-traj-arrays.npz b/4AA-huge/val/LSGL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..bc0f7c5d888c8130b63c68787d481c68a523e356 --- /dev/null +++ b/4AA-huge/val/LSGL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dcb1d32bb1c9bc51d1a143e709f7c5a60fed3647f28d03200dec80cc5aa62ee1 +size 1980083421 diff --git a/4AA-huge/val/LSGL-traj-state0.pdb b/4AA-huge/val/LSGL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..555b47e2e31d302819d63bf395e7632a23f7b1b5 --- /dev/null +++ b/4AA-huge/val/LSGL-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +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 1.297 0.834 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.643 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 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 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 38 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 39 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 40 N LEU A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 41 H LEU A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 42 CA LEU A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 43 HA LEU A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 44 CB LEU A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 45 HB2 LEU A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 46 HB3 LEU A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 47 CG LEU A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 48 HG LEU A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 49 CD1 LEU A 4 16.387 6.200 0.063 1.00 0.00 C +ATOM 50 HD11 LEU A 4 16.026 5.171 0.055 1.00 0.00 H +ATOM 51 HD12 LEU A 4 17.476 6.201 0.090 1.00 0.00 H +ATOM 52 HD13 LEU A 4 16.001 6.712 0.944 1.00 0.00 H +ATOM 53 CD2 LEU A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 54 HD21 LEU A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 55 HD22 LEU A 4 17.538 6.201 -2.400 1.00 0.00 H +ATOM 56 HD23 LEU A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 57 C LEU A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 58 O LEU A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 59 OXT LEU A 4 15.694 8.991 0.058 1.00 0.00 O +TER 60 LEU A 4 +END diff --git a/4AA-huge/val/LTDC-traj-arrays.npz b/4AA-huge/val/LTDC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ec4fe5819d42b91ade466f29f9dff2839ddf7bf0 --- /dev/null +++ b/4AA-huge/val/LTDC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2a30809106a0e33f7e9830eaa64d27809d7e4a4517dcc7ea26bdfe9c6bef8fe3 +size 1979719145 diff --git a/4AA-huge/val/LTDC-traj-state0.pdb b/4AA-huge/val/LTDC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f4bf8e77b7f60ab272ac04e78d1eea8b2395779e --- /dev/null +++ b/4AA-huge/val/LTDC-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-11 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.631 1.434 -0.978 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.502 1.299 0.843 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 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 44 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 45 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 46 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 56 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 57 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT CYS A 4 15.666 9.048 0.030 1.00 0.00 O +TER 60 CYS A 4 +END diff --git a/4AA-huge/val/LVVI-traj-state0.pdb b/4AA-huge/val/LVVI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dcf016474caa47050861aef291a79d6b6d52b161 --- /dev/null +++ b/4AA-huge/val/LVVI-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +ATOM 1 N LEU A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 LEU A 1 2.634 1.432 -0.980 1.00 0.00 H +ATOM 3 H3 LEU A 1 2.501 1.291 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 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 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 45 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 46 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 47 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 48 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 50 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 51 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 59 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 60 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 61 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 62 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 63 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 64 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 65 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 66 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 67 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 68 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 69 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 70 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 71 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT ILE A 4 15.666 9.052 0.064 1.00 0.00 O +TER 74 ILE A 4 +END diff --git a/4AA-huge/val/MCPV-traj-arrays.npz b/4AA-huge/val/MCPV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..b513eada209f8b76608e95fac1cf5da11c258168 --- /dev/null +++ b/4AA-huge/val/MCPV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5ca4d29bb4935ffc5af351d04c8c64a6f4254422a611392012a72eac351dcd7d +size 2047575321 diff --git a/4AA-huge/val/MCPV-traj-state0.pdb b/4AA-huge/val/MCPV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8520d82fc2c311b94b2e97e0cbabf32e63a23c10 --- /dev/null +++ b/4AA-huge/val/MCPV-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +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 1.443 -0.987 1.00 0.00 H +ATOM 3 H3 MET A 1 2.491 1.313 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 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 N PRO A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 CD PRO A 3 10.402 4.228 0.000 1.00 0.00 C +ATOM 33 HD2 PRO A 3 10.493 3.840 -1.014 1.00 0.00 H +ATOM 34 HD3 PRO A 3 9.990 3.455 0.649 1.00 0.00 H +ATOM 35 CG PRO A 3 11.694 4.785 0.522 1.00 0.00 C +ATOM 36 HG2 PRO A 3 12.522 4.324 -0.016 1.00 0.00 H +ATOM 37 HG3 PRO A 3 11.789 4.570 1.586 1.00 0.00 H +ATOM 38 CB PRO A 3 11.636 6.273 0.276 1.00 0.00 C +ATOM 39 HB2 PRO A 3 12.257 6.519 -0.586 1.00 0.00 H +ATOM 40 HB3 PRO A 3 12.011 6.797 1.155 1.00 0.00 H +ATOM 41 CA PRO A 3 10.162 6.686 0.000 1.00 0.00 C +ATOM 42 HA PRO A 3 9.895 7.263 0.886 1.00 0.00 H +ATOM 43 C PRO A 3 9.798 7.477 -1.248 1.00 0.00 C +ATOM 44 O PRO A 3 8.999 7.022 -2.064 1.00 0.00 O +ATOM 45 N VAL A 4 10.388 8.665 -1.396 1.00 0.00 N +ATOM 46 H VAL A 4 11.039 8.997 -0.698 1.00 0.00 H +ATOM 47 CA VAL A 4 10.125 9.514 -2.541 1.00 0.00 C +ATOM 48 HA VAL A 4 10.403 8.988 -3.455 1.00 0.00 H +ATOM 49 CB VAL A 4 8.648 9.884 -2.622 1.00 0.00 C +ATOM 50 HB VAL A 4 8.050 8.978 -2.716 1.00 0.00 H +ATOM 51 CG1 VAL A 4 8.241 10.633 -1.357 1.00 0.00 C +ATOM 52 HG11 VAL A 4 8.839 11.540 -1.264 1.00 0.00 H +ATOM 53 HG12 VAL A 4 7.186 10.898 -1.415 1.00 0.00 H +ATOM 54 HG13 VAL A 4 8.409 9.996 -0.488 1.00 0.00 H +ATOM 55 CG2 VAL A 4 8.413 10.775 -3.838 1.00 0.00 C +ATOM 56 HG21 VAL A 4 8.704 10.240 -4.742 1.00 0.00 H +ATOM 57 HG22 VAL A 4 7.358 11.040 -3.896 1.00 0.00 H +ATOM 58 HG23 VAL A 4 9.011 11.682 -3.745 1.00 0.00 H +ATOM 59 C VAL A 4 10.925 10.806 -2.461 1.00 0.00 C +ATOM 60 O VAL A 4 11.674 11.018 -1.510 1.00 0.00 O +ATOM 61 OXT VAL A 4 10.708 11.499 -3.527 1.00 0.00 O +TER 62 VAL A 4 +END diff --git a/4AA-huge/val/MGRS-traj-state0.pdb b/4AA-huge/val/MGRS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..1fb4954603c4eda547674bac3792e10e5dbfff2a --- /dev/null +++ b/4AA-huge/val/MGRS-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-09 +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 1.306 0.837 1.00 0.00 H +ATOM 3 H3 MET A 1 2.641 1.443 -0.986 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 N ARG A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 H ARG A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 29 CA ARG A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 30 HA ARG A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 31 CB ARG A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 32 HB2 ARG A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 33 HB3 ARG A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 34 CG ARG A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 35 HG2 ARG A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 36 HG3 ARG A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 37 CD ARG A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 38 HD2 ARG A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 39 HD3 ARG A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 40 NE ARG A 3 10.644 11.019 2.424 1.00 0.00 N +ATOM 41 HE ARG A 3 11.252 11.259 1.655 1.00 0.00 H +ATOM 42 CZ ARG A 3 10.457 11.915 3.389 1.00 0.00 C +ATOM 43 NH1 ARG A 3 9.670 11.672 4.434 1.00 0.00 N +ATOM 44 HH11 ARG A 3 9.195 10.784 4.509 1.00 0.00 H +ATOM 45 HH12 ARG A 3 9.552 12.376 5.148 1.00 0.00 H +ATOM 46 NH2 ARG A 3 11.085 13.083 3.287 1.00 0.00 N +ATOM 47 HH21 ARG A 3 11.681 13.264 2.492 1.00 0.00 H +ATOM 48 HH22 ARG A 3 10.962 13.783 4.004 1.00 0.00 H +ATOM 49 C ARG A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 50 O ARG A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 51 N SER A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 52 H SER A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 53 CA SER A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 54 HA SER A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 55 CB SER A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 56 HB2 SER A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 57 HB3 SER A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 58 OG SER A 4 15.770 7.086 -1.197 1.00 0.00 O +ATOM 59 HG SER A 4 16.121 6.642 -1.973 1.00 0.00 H +ATOM 60 C SER A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 61 O SER A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 62 OXT SER A 4 15.602 9.146 0.027 1.00 0.00 O +TER 63 SER A 4 +END diff --git a/4AA-huge/val/NATW-traj-arrays.npz b/4AA-huge/val/NATW-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..e25b11713905e0aa4153dde086ab1d70ffc7b00e --- /dev/null +++ b/4AA-huge/val/NATW-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5b7a844bda26ff2a4ea0a327c3dca5bc9fa7f36a51dfd448d2813672215c829d +size 2178062983 diff --git a/4AA-huge/val/NATW-traj-state0.pdb b/4AA-huge/val/NATW-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..45748894bf7a63e979657a3baa93f18b8114ec33 --- /dev/null +++ b/4AA-huge/val/NATW-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.643 1.443 -0.987 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.489 1.306 0.831 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 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 33 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 34 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 35 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 36 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 37 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 38 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 39 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 40 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 41 N TRP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 42 H TRP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 43 CA TRP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 44 HA TRP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 45 CB TRP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 46 HB2 TRP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 47 HB3 TRP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 CG TRP A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 49 CD1 TRP A 4 16.618 6.353 -2.293 1.00 0.00 C +ATOM 50 HD1 TRP A 4 16.125 5.867 -3.135 1.00 0.00 H +ATOM 51 NE1 TRP A 4 17.992 6.551 -1.950 1.00 0.00 N +ATOM 52 HE1 TRP A 4 18.784 6.238 -2.493 1.00 0.00 H +ATOM 53 CE2 TRP A 4 18.058 7.206 -0.817 1.00 0.00 C +ATOM 54 CZ2 TRP A 4 19.204 7.608 -0.120 1.00 0.00 C +ATOM 55 HZ2 TRP A 4 20.193 7.379 -0.517 1.00 0.00 H +ATOM 56 CH2 TRP A 4 18.984 8.294 1.069 1.00 0.00 C +ATOM 57 HH2 TRP A 4 19.830 8.638 1.664 1.00 0.00 H +ATOM 58 CZ3 TRP A 4 17.731 8.546 1.505 1.00 0.00 C +ATOM 59 HZ3 TRP A 4 17.578 9.086 2.440 1.00 0.00 H +ATOM 60 CE3 TRP A 4 16.592 8.131 0.786 1.00 0.00 C +ATOM 61 HE3 TRP A 4 15.596 8.352 1.168 1.00 0.00 H +ATOM 62 CD2 TRP A 4 16.814 7.440 -0.412 1.00 0.00 C +ATOM 63 C TRP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O TRP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT TRP A 4 15.656 9.062 0.040 1.00 0.00 O +TER 66 TRP A 4 +END diff --git a/4AA-huge/val/NESS-traj-arrays.npz b/4AA-huge/val/NESS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..49bd96ae4fe38d9af121e6b4b0c61ff5352f2190 --- /dev/null +++ b/4AA-huge/val/NESS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aa831a36010ded7c5a9cf6c194205b24bf5e15674fb03d65bc338685a3ac7a80 +size 1814835942 diff --git a/4AA-huge/val/NESS-traj-state0.pdb b/4AA-huge/val/NESS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..615772bcbf6a89e06ecc1afe8558eb0d0cf73487 --- /dev/null +++ b/4AA-huge/val/NESS-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +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 1.439 -0.992 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.492 1.315 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 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 40 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 41 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 42 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 43 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 44 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 45 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 46 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 47 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 48 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 49 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 51 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 52 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT SER A 4 15.666 9.048 0.047 1.00 0.00 O +TER 55 SER A 4 +END diff --git a/4AA-huge/val/NQAK-traj-arrays.npz b/4AA-huge/val/NQAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2189362b045635a091403069e155016170d61fcb --- /dev/null +++ b/4AA-huge/val/NQAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a2869b17eae9b18f6e553f6ad17a73798845a8b96e76c6fc23b70e8573186df2 +size 2214561168 diff --git a/4AA-huge/val/NQAK-traj-state0.pdb b/4AA-huge/val/NQAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2554c176e66b3db8bac2ae05b9f8fc6c464040c3 --- /dev/null +++ b/4AA-huge/val/NQAK-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-09 +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 1.448 -0.990 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.492 1.306 0.835 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 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 35 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 36 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 37 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 38 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 39 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 41 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 54 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 56 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 57 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 58 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 59 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 60 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 61 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 62 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 63 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 64 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT LYS A 4 15.665 9.049 0.064 1.00 0.00 O +TER 67 LYS A 4 +END diff --git a/4AA-huge/val/NRRI-traj-arrays.npz b/4AA-huge/val/NRRI-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c891a447181fc256af37e6c307cc96d5bf8edb13 --- /dev/null +++ b/4AA-huge/val/NRRI-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bae5e4bf117dadb402f93303f85807761d1f48caca5fe452d752d1282a196f49 +size 2811449525 diff --git a/4AA-huge/val/NRRI-traj-state0.pdb b/4AA-huge/val/NRRI-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..63234db8666d0cdb986253a579938c300c64b524 --- /dev/null +++ b/4AA-huge/val/NRRI-traj-state0.pdb @@ -0,0 +1,87 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-12 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.642 1.449 -0.987 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 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 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 52 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 55 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 56 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 57 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 58 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 59 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 60 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 61 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 62 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 63 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 64 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 65 N ILE A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 66 H ILE A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 67 CA ILE A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 68 HA ILE A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 69 CB ILE A 4 14.339 6.958 -1.245 1.00 0.00 C +ATOM 70 HB ILE A 4 13.976 5.931 -1.246 1.00 0.00 H +ATOM 71 CG2 ILE A 4 13.831 7.677 -2.490 1.00 0.00 C +ATOM 72 HG21 ILE A 4 14.194 8.705 -2.491 1.00 0.00 H +ATOM 73 HG22 ILE A 4 14.194 7.164 -3.381 1.00 0.00 H +ATOM 74 HG23 ILE A 4 12.741 7.677 -2.491 1.00 0.00 H +ATOM 75 CG1 ILE A 4 15.864 6.958 -1.245 1.00 0.00 C +ATOM 76 HG12 ILE A 4 16.228 7.986 -1.245 1.00 0.00 H +ATOM 77 HG13 ILE A 4 16.228 6.445 -0.355 1.00 0.00 H +ATOM 78 CD1 ILE A 4 16.373 6.239 -2.490 1.00 0.00 C +ATOM 79 HD11 ILE A 4 16.010 6.753 -3.381 1.00 0.00 H +ATOM 80 HD12 ILE A 4 17.463 6.239 -2.491 1.00 0.00 H +ATOM 81 HD13 ILE A 4 16.010 5.212 -2.491 1.00 0.00 H +ATOM 82 C ILE A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 83 O ILE A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 84 OXT ILE A 4 15.667 9.053 0.047 1.00 0.00 O +TER 85 ILE A 4 +END diff --git a/4AA-huge/val/NSDK-traj-arrays.npz b/4AA-huge/val/NSDK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c14b874f03d0c0a1477db4486ea192be6cd5f804 --- /dev/null +++ b/4AA-huge/val/NSDK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:377e1a57c99a830cfa9e1ca3cfe006050d3625693d46cc15a941a0b6d6f7f521 +size 2079427641 diff --git a/4AA-huge/val/NSDK-traj-state0.pdb b/4AA-huge/val/NSDK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..13e2cd1d57aa62c92dae05a059c127cb2ed69391 --- /dev/null +++ b/4AA-huge/val/NSDK-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +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 2.492 1.306 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 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 N ASP A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H ASP A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA ASP A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA ASP A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB ASP A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 ASP A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 ASP A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG ASP A 3 10.466 8.850 1.195 1.00 0.00 C +ATOM 36 OD1 ASP A 3 9.860 9.794 0.620 1.00 0.00 O +ATOM 37 OD2 ASP A 3 11.599 8.930 1.741 1.00 0.00 O +ATOM 38 C ASP A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 39 O ASP A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 40 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 41 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 42 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 43 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 44 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 45 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 46 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 47 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 48 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 49 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 50 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 51 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 52 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 53 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 54 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 55 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 56 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 57 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 58 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 59 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 60 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT LYS A 4 15.666 9.055 0.046 1.00 0.00 O +TER 63 LYS A 4 +END diff --git a/4AA-huge/val/NSFQ-traj-arrays.npz b/4AA-huge/val/NSFQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2eaf58b002ee109f1ca22e1a534f1e5ad3fe9910 --- /dev/null +++ b/4AA-huge/val/NSFQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:83a2f9a2f07703beafe20f54a3a669464bc1628396ebe51ef852ca56477c1363 +size 2178633927 diff --git a/4AA-huge/val/NSFQ-traj-state0.pdb b/4AA-huge/val/NSFQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cff7a167eb38fcd7a97c6279672b432a83792e4a --- /dev/null +++ b/4AA-huge/val/NSFQ-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-12 +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 1.310 0.834 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.644 1.444 -0.989 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 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 36 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 37 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 38 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 39 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 40 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 41 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 42 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 43 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 44 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 45 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 46 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 56 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 57 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 58 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 59 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 60 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 61 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 62 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 63 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT GLN A 4 15.667 9.054 0.027 1.00 0.00 O +TER 66 GLN A 4 +END diff --git a/4AA-huge/val/NTQS-traj-arrays.npz b/4AA-huge/val/NTQS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..530daaff1d6cd6bb90a7ec5bf62bc18c33bbcb97 --- /dev/null +++ b/4AA-huge/val/NTQS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:16c874388a5c57886a2a05f0b4ab673df839403ae0c1aefd41811bcd22495f3e +size 1979140133 diff --git a/4AA-huge/val/NTQS-traj-state0.pdb b/4AA-huge/val/NTQS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..892d54ebfef5f5b7efedb6725516581082fb5c85 --- /dev/null +++ b/4AA-huge/val/NTQS-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +ATOM 1 N ASN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ASN A 1 2.498 1.304 0.840 1.00 0.00 H +ATOM 3 H3 ASN A 1 2.629 1.440 -0.977 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 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 41 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 42 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 43 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 44 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 45 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 46 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 47 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 48 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 49 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 50 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 51 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 52 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 53 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 54 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 56 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 57 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT SER A 4 15.666 9.049 0.032 1.00 0.00 O +TER 60 SER A 4 +END diff --git a/4AA-huge/val/QANA-traj-arrays.npz b/4AA-huge/val/QANA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..60b2305d9df63593971d769d1ef4017484666012 --- /dev/null +++ b/4AA-huge/val/QANA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0d6e53f4ecaad41f3481625be27d250a4c22e56cec9f4210828f001df0f79c01 +size 1812270003 diff --git a/4AA-huge/val/QANA-traj-state0.pdb b/4AA-huge/val/QANA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c1e39300b6874348c5355dc5041edac0cf3705e0 --- /dev/null +++ b/4AA-huge/val/QANA-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.647 1.443 -0.991 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.490 1.303 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 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 38 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 39 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 40 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 41 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 42 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 51 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT ALA A 4 15.666 9.037 0.007 1.00 0.00 O +TER 55 ALA A 4 +END diff --git a/4AA-huge/val/QFTD-traj-state0.pdb b/4AA-huge/val/QFTD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dda9d77ea3f24641b1c464a8e5eaa28e9f74443b --- /dev/null +++ b/4AA-huge/val/QFTD-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +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 1.302 0.832 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.646 1.446 -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 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 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 41 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 42 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 43 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 44 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 45 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 46 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 47 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 48 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 49 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 50 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 51 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 52 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 62 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 63 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 64 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT ASP A 4 15.663 9.058 0.098 1.00 0.00 O +TER 67 ASP A 4 +END diff --git a/4AA-huge/val/QGPV-traj-arrays.npz b/4AA-huge/val/QGPV-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..0b1ff89660c1ce918e5c5bce9c6d8398d42b4d77 --- /dev/null +++ b/4AA-huge/val/QGPV-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eba01067fa3622652662c6820f340efb9539dfc9cd628dc5d66af31480ab0806 +size 1913750729 diff --git a/4AA-huge/val/QGPV-traj-state0.pdb b/4AA-huge/val/QGPV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9befcaf545aab6d2807467a254520acc009d14be --- /dev/null +++ b/4AA-huge/val/QGPV-traj-state0.pdb @@ -0,0 +1,60 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-11 +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 1.304 0.829 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.650 1.443 -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 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 N PRO A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 28 CD PRO A 3 10.397 4.262 0.000 1.00 0.00 C +ATOM 29 HD2 PRO A 3 10.493 3.875 -1.014 1.00 0.00 H +ATOM 30 HD3 PRO A 3 9.995 3.484 0.649 1.00 0.00 H +ATOM 31 CG PRO A 3 11.682 4.834 0.522 1.00 0.00 C +ATOM 32 HG2 PRO A 3 12.516 4.384 -0.016 1.00 0.00 H +ATOM 33 HG3 PRO A 3 11.780 4.620 1.586 1.00 0.00 H +ATOM 34 CB PRO A 3 11.606 6.322 0.276 1.00 0.00 C +ATOM 35 HB2 PRO A 3 12.224 6.575 -0.586 1.00 0.00 H +ATOM 36 HB3 PRO A 3 11.974 6.851 1.155 1.00 0.00 H +ATOM 37 CA PRO A 3 10.127 6.717 0.000 1.00 0.00 C +ATOM 38 HA PRO A 3 9.853 7.290 0.886 1.00 0.00 H +ATOM 39 C PRO A 3 9.753 7.503 -1.248 1.00 0.00 C +ATOM 40 O PRO A 3 8.960 7.039 -2.064 1.00 0.00 O +ATOM 41 N VAL A 4 10.329 8.699 -1.396 1.00 0.00 N +ATOM 42 H VAL A 4 10.975 9.038 -0.698 1.00 0.00 H +ATOM 43 CA VAL A 4 10.055 9.544 -2.541 1.00 0.00 C +ATOM 44 HA VAL A 4 10.340 9.021 -3.455 1.00 0.00 H +ATOM 45 CB VAL A 4 8.574 9.896 -2.622 1.00 0.00 C +ATOM 46 HB VAL A 4 7.987 8.982 -2.716 1.00 0.00 H +ATOM 47 CG1 VAL A 4 8.158 10.640 -1.357 1.00 0.00 C +ATOM 48 HG11 VAL A 4 8.745 11.554 -1.264 1.00 0.00 H +ATOM 49 HG12 VAL A 4 7.100 10.892 -1.415 1.00 0.00 H +ATOM 50 HG13 VAL A 4 8.334 10.005 -0.488 1.00 0.00 H +ATOM 51 CG2 VAL A 4 8.328 10.784 -3.838 1.00 0.00 C +ATOM 52 HG21 VAL A 4 8.625 10.253 -4.742 1.00 0.00 H +ATOM 53 HG22 VAL A 4 7.270 11.036 -3.896 1.00 0.00 H +ATOM 54 HG23 VAL A 4 8.915 11.698 -3.745 1.00 0.00 H +ATOM 55 C VAL A 4 10.840 10.846 -2.461 1.00 0.00 C +ATOM 56 O VAL A 4 11.586 11.067 -1.510 1.00 0.00 O +ATOM 57 OXT VAL A 4 10.615 11.536 -3.527 1.00 0.00 O +TER 58 VAL A 4 +END diff --git a/4AA-huge/val/QKLD-traj-arrays.npz b/4AA-huge/val/QKLD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..828da8e3a90cfa2a7e8635d70457defdea4e0d43 --- /dev/null +++ b/4AA-huge/val/QKLD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:539d9ab9b26f939bb7b68105245f37694a90fbd4cc2877d2fedc381b6554534d +size 2445929608 diff --git a/4AA-huge/val/QKLD-traj-state0.pdb b/4AA-huge/val/QKLD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6595199c7f12c747ea24c87af0e8187271a0414c --- /dev/null +++ b/4AA-huge/val/QKLD-traj-state0.pdb @@ -0,0 +1,76 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-12 +ATOM 1 N GLN A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 GLN A 1 2.478 1.300 0.818 1.00 0.00 H +ATOM 3 H3 GLN A 1 2.665 1.439 -1.002 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 N LEU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 43 H LEU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 44 CA LEU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 45 HA LEU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 46 CB LEU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 47 HB2 LEU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 48 HB3 LEU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 49 CG LEU A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 50 HG LEU A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 51 CD1 LEU A 3 10.044 9.601 -0.063 1.00 0.00 C +ATOM 52 HD11 LEU A 3 8.964 9.749 -0.055 1.00 0.00 H +ATOM 53 HD12 LEU A 3 10.543 10.571 -0.090 1.00 0.00 H +ATOM 54 HD13 LEU A 3 10.325 9.024 -0.944 1.00 0.00 H +ATOM 55 CD2 LEU A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 56 HD21 LEU A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 57 HD22 LEU A 3 10.570 10.625 2.400 1.00 0.00 H +ATOM 58 HD23 LEU A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 59 C LEU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 60 O LEU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 61 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 62 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 63 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 64 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 65 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 66 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 67 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 68 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 69 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 70 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 71 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 72 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 73 OXT ASP A 4 15.663 9.062 0.089 1.00 0.00 O +TER 74 ASP A 4 +END diff --git a/4AA-huge/val/RGGF-traj-arrays.npz b/4AA-huge/val/RGGF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..1adc29566276fc90950a7f595e4d6d00b9d8a485 --- /dev/null +++ b/4AA-huge/val/RGGF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f4faf0746ecb058457d82a9ed5f0989d76d29c9d7b87119b913adc4c7716c877 +size 2044618548 diff --git a/4AA-huge/val/RGGF-traj-state0.pdb b/4AA-huge/val/RGGF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f970633d7c0007d2b9774d934cf2ef56e32286fa --- /dev/null +++ b/4AA-huge/val/RGGF-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.486 1.300 0.826 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.654 1.442 -0.995 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 N GLY A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 35 H GLY A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 36 CA GLY A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 37 HA2 GLY A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 38 HA3 GLY A 3 9.821 7.266 0.890 1.00 0.00 H +ATOM 39 C GLY A 3 11.642 6.574 0.000 1.00 0.00 C +ATOM 40 O GLY A 3 12.165 5.462 0.000 1.00 0.00 O +ATOM 41 N PHE A 4 12.347 7.708 0.000 1.00 0.00 N +ATOM 42 H PHE A 4 11.871 8.599 0.000 1.00 0.00 H +ATOM 43 CA PHE A 4 13.796 7.708 0.000 1.00 0.00 C +ATOM 44 HA PHE A 4 14.160 7.194 0.890 1.00 0.00 H +ATOM 45 CB PHE A 4 14.345 6.996 -1.232 1.00 0.00 C +ATOM 46 HB2 PHE A 4 13.997 5.964 -1.241 1.00 0.00 H +ATOM 47 HB3 PHE A 4 13.997 7.505 -2.131 1.00 0.00 H +ATOM 48 CG PHE A 4 15.852 6.945 -1.321 1.00 0.00 C +ATOM 49 CD1 PHE A 4 16.467 6.316 -2.410 1.00 0.00 C +ATOM 50 HD1 PHE A 4 15.860 5.864 -3.193 1.00 0.00 H +ATOM 51 CE1 PHE A 4 17.864 6.269 -2.492 1.00 0.00 C +ATOM 52 HE1 PHE A 4 18.344 5.779 -3.340 1.00 0.00 H +ATOM 53 CZ PHE A 4 18.645 6.850 -1.486 1.00 0.00 C +ATOM 54 HZ PHE A 4 19.733 6.813 -1.550 1.00 0.00 H +ATOM 55 CE2 PHE A 4 18.029 7.478 -0.397 1.00 0.00 C +ATOM 56 HE2 PHE A 4 18.637 7.931 0.386 1.00 0.00 H +ATOM 57 CD2 PHE A 4 16.632 7.526 -0.315 1.00 0.00 C +ATOM 58 HD2 PHE A 4 16.153 8.015 0.533 1.00 0.00 H +ATOM 59 C PHE A 4 14.344 9.128 0.000 1.00 0.00 C +ATOM 60 O PHE A 4 13.581 10.091 0.000 1.00 0.00 O +ATOM 61 OXT PHE A 4 15.626 9.091 0.080 1.00 0.00 O +TER 62 PHE A 4 +END diff --git a/4AA-huge/val/RKGR-traj-arrays.npz b/4AA-huge/val/RKGR-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..c08f7f42bb7afe1a598daaeb005ffcee525f0505 --- /dev/null +++ b/4AA-huge/val/RKGR-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d68b5b27bafef4db0d9f6a50c4406a5485c01d72d9cff79fa9b32e840e10c7b0 +size 2679233340 diff --git a/4AA-huge/val/RKGR-traj-state0.pdb b/4AA-huge/val/RKGR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..9a7f27ae08cdf0b0e3575ba343847966105611e0 --- /dev/null +++ b/4AA-huge/val/RKGR-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-12-15 +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 1.442 -0.989 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.489 1.302 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 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 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 50 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 51 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 52 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 53 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 54 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 55 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 56 N ARG A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 57 H ARG A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 58 CA ARG A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 59 HA ARG A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 60 CB ARG A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 61 HB2 ARG A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 62 HB3 ARG A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 63 CG ARG A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 64 HG2 ARG A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 65 HG3 ARG A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 66 CD ARG A 4 16.448 6.199 -2.427 1.00 0.00 C +ATOM 67 HD2 ARG A 4 16.087 5.171 -2.436 1.00 0.00 H +ATOM 68 HD3 ARG A 4 16.106 6.712 -3.326 1.00 0.00 H +ATOM 69 NE ARG A 4 17.928 6.182 -2.425 1.00 0.00 N +ATOM 70 HE ARG A 4 18.414 6.621 -1.655 1.00 0.00 H +ATOM 71 CZ ARG A 4 18.647 5.617 -3.389 1.00 0.00 C +ATOM 72 NH1 ARG A 4 18.080 5.020 -4.434 1.00 0.00 N +ATOM 73 HH11 ARG A 4 17.073 4.989 -4.509 1.00 0.00 H +ATOM 74 HH12 ARG A 4 18.659 4.601 -5.148 1.00 0.00 H +ATOM 75 NH2 ARG A 4 19.973 5.659 -3.287 1.00 0.00 N +ATOM 76 HH21 ARG A 4 20.400 6.113 -2.492 1.00 0.00 H +ATOM 77 HH22 ARG A 4 20.545 5.238 -4.004 1.00 0.00 H +ATOM 78 C ARG A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 79 O ARG A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 80 OXT ARG A 4 15.693 8.981 0.065 1.00 0.00 O +TER 81 ARG A 4 +END diff --git a/4AA-huge/val/RLGS-traj-state0.pdb b/4AA-huge/val/RLGS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c324be2932bd2cf2ce7aea04a51cec41e1969399 --- /dev/null +++ b/4AA-huge/val/RLGS-traj-state0.pdb @@ -0,0 +1,67 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.472 1.307 0.814 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.668 1.441 -1.005 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 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 47 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 48 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 51 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 52 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 53 N SER A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 54 H SER A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 55 CA SER A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 56 HA SER A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 57 CB SER A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 58 HB2 SER A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 59 HB3 SER A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 60 OG SER A 4 15.813 6.917 -1.197 1.00 0.00 O +ATOM 61 HG SER A 4 16.153 6.465 -1.973 1.00 0.00 H +ATOM 62 C SER A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 63 O SER A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 64 OXT SER A 4 15.694 8.978 0.052 1.00 0.00 O +TER 65 SER A 4 +END diff --git a/4AA-huge/val/RSSV-traj-state0.pdb b/4AA-huge/val/RSSV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5af71f2ca0650c3d4957db8ce974e56562a86131 --- /dev/null +++ b/4AA-huge/val/RSSV-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.646 1.449 -0.990 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.487 1.296 0.826 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 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 39 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 40 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 41 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 42 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 43 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 44 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 45 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 46 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 47 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N VAL A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H VAL A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA VAL A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA VAL A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB VAL A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB VAL A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 55 CG1 VAL A 4 13.892 7.678 -2.490 1.00 0.00 C +ATOM 56 HG11 VAL A 4 14.241 8.710 -2.481 1.00 0.00 H +ATOM 57 HG12 VAL A 4 14.284 7.170 -3.371 1.00 0.00 H +ATOM 58 HG13 VAL A 4 12.803 7.662 -2.517 1.00 0.00 H +ATOM 59 CG2 VAL A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 60 HG21 VAL A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 61 HG22 VAL A 4 16.297 6.479 -2.075 1.00 0.00 H +ATOM 62 HG23 VAL A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 C VAL A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 64 O VAL A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 65 OXT VAL A 4 15.666 9.050 0.058 1.00 0.00 O +TER 66 VAL A 4 +END diff --git a/4AA-huge/val/RTKQ-traj-arrays.npz b/4AA-huge/val/RTKQ-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..133fc5ff954228123863efd9ac56e8eb1e03bbec --- /dev/null +++ b/4AA-huge/val/RTKQ-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b6bfd2178d26e543c64b74ba6257f924d1a1a6c1390ce44e3ed728b939fb41ab +size 2676558807 diff --git a/4AA-huge/val/RTKQ-traj-state0.pdb b/4AA-huge/val/RTKQ-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..107950cc42deac5c49c52eb010a8c6e4ed596478 --- /dev/null +++ b/4AA-huge/val/RTKQ-traj-state0.pdb @@ -0,0 +1,83 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-09 +ATOM 1 N ARG A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 ARG A 1 2.634 1.441 -0.982 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.495 1.300 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 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 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 42 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 43 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 44 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 45 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 46 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 47 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 48 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 49 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 50 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 51 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 52 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 53 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 54 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 55 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 56 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 57 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 58 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 59 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 60 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 61 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 62 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 63 N GLN A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 64 H GLN A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 65 CA GLN A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 66 HA GLN A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 67 CB GLN A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 68 HB2 GLN A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 69 HB3 GLN A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 70 CG GLN A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 71 HG2 GLN A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 72 HG3 GLN A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 73 CD GLN A 4 16.492 6.286 -2.410 1.00 0.00 C +ATOM 74 OE1 GLN A 4 15.757 5.793 -3.263 1.00 0.00 O +ATOM 75 NE2 GLN A 4 17.824 6.241 -2.488 1.00 0.00 N +ATOM 76 HE21 GLN A 4 18.266 5.786 -3.275 1.00 0.00 H +ATOM 77 HE22 GLN A 4 18.384 6.661 -1.760 1.00 0.00 H +ATOM 78 C GLN A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 79 O GLN A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 80 OXT GLN A 4 15.666 9.052 0.045 1.00 0.00 O +TER 81 GLN A 4 +END diff --git a/4AA-huge/val/RVRD-traj-arrays.npz b/4AA-huge/val/RVRD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7bc820eb837ec7a9929881eef6c14f43532c969f --- /dev/null +++ b/4AA-huge/val/RVRD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f476a2abdbed5718caab5b2f4e1c6d92bc478c48df470df0d3681e3f1d6c2eb5 +size 2641446311 diff --git a/4AA-huge/val/RVRD-traj-state0.pdb b/4AA-huge/val/RVRD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b72b52255347e31b7816709681427b360557f402 --- /dev/null +++ b/4AA-huge/val/RVRD-traj-state0.pdb @@ -0,0 +1,82 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +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 1.300 0.830 1.00 0.00 H +ATOM 3 H3 ARG A 1 2.643 1.443 -0.988 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 N ARG A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 44 H ARG A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 45 CA ARG A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 46 HA ARG A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 47 CB ARG A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 48 HB2 ARG A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 49 HB3 ARG A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 50 CG ARG A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 51 HG2 ARG A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 52 HG3 ARG A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 53 CD ARG A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 54 HD2 ARG A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 55 HD3 ARG A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 56 NE ARG A 3 10.731 10.981 2.424 1.00 0.00 N +ATOM 57 HE ARG A 3 11.343 11.214 1.655 1.00 0.00 H +ATOM 58 CZ ARG A 3 10.555 11.880 3.389 1.00 0.00 C +ATOM 59 NH1 ARG A 3 9.766 11.646 4.434 1.00 0.00 N +ATOM 60 HH11 ARG A 3 9.280 10.764 4.509 1.00 0.00 H +ATOM 61 HH12 ARG A 3 9.656 12.352 5.148 1.00 0.00 H +ATOM 62 NH2 ARG A 3 11.197 13.040 3.287 1.00 0.00 N +ATOM 63 HH21 ARG A 3 11.796 13.214 2.492 1.00 0.00 H +ATOM 64 HH22 ARG A 3 11.083 13.742 4.004 1.00 0.00 H +ATOM 65 C ARG A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 66 O ARG A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 67 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 68 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 69 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 70 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 71 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 72 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 73 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 74 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 75 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 76 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 77 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 78 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 79 OXT ASP A 4 15.664 9.059 0.074 1.00 0.00 O +TER 80 ASP A 4 +END diff --git a/4AA-huge/val/SAGA-traj-arrays.npz b/4AA-huge/val/SAGA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5a8b9f9eb811f90bb2f20010a765f5a4d22f0cf4 --- /dev/null +++ b/4AA-huge/val/SAGA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4aff97e0febc47fff3afc7451154a53bea1c3744336cd40d3881e687b46ae2dd +size 1380822045 diff --git a/4AA-huge/val/SAGA-traj-state0.pdb b/4AA-huge/val/SAGA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b6e339ec8d5451d7c5963efdcc15743a5b2c13c0 --- /dev/null +++ b/4AA-huge/val/SAGA-traj-state0.pdb @@ -0,0 +1,44 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-09 +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 1.311 0.838 1.00 0.00 H +ATOM 3 H3 SER A 1 2.644 1.448 -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 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 25 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 26 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 27 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 28 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 29 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 30 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 31 N ALA A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 32 H ALA A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 33 CA ALA A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 34 HA ALA A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 35 CB ALA A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 36 HB1 ALA A 4 14.041 7.427 -2.131 1.00 0.00 H +ATOM 37 HB2 ALA A 4 15.473 6.916 -1.206 1.00 0.00 H +ATOM 38 HB3 ALA A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 39 C ALA A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 40 O ALA A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 41 OXT ALA A 4 15.694 8.962 0.022 1.00 0.00 O +TER 42 ALA A 4 +END diff --git a/4AA-huge/val/SDVA-traj-arrays.npz b/4AA-huge/val/SDVA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..7044f872eeaa60637f9f8f21f068a47c9ecde028 --- /dev/null +++ b/4AA-huge/val/SDVA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bc7476996d71ac2351861e49cefa81a715082fb5c188c5474a5d727f98231601 +size 1747659193 diff --git a/4AA-huge/val/SDVA-traj-state0.pdb b/4AA-huge/val/SDVA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..46588f669713155dde33ec4ac480f1daca68cb0d --- /dev/null +++ b/4AA-huge/val/SDVA-traj-state0.pdb @@ -0,0 +1,55 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +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 1.450 -0.991 1.00 0.00 H +ATOM 3 H3 SER A 1 2.490 1.311 0.833 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 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 27 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 28 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 29 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 30 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 31 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 32 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 33 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 34 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 35 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 36 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 37 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 39 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 40 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 41 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 42 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 43 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 44 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 45 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 46 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 47 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 48 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 49 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 51 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 52 OXT ALA A 4 15.666 9.033 0.015 1.00 0.00 O +TER 53 ALA A 4 +END diff --git a/4AA-huge/val/SEYA-traj-state0.pdb b/4AA-huge/val/SEYA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..0fd768262f017621fc2c61671b548fa3866eb242 --- /dev/null +++ b/4AA-huge/val/SEYA-traj-state0.pdb @@ -0,0 +1,63 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-12 +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 1.311 0.837 1.00 0.00 H +ATOM 3 H3 SER A 1 2.645 1.454 -0.990 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 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 37 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 38 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 39 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 40 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 41 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 42 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 43 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 44 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 45 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 46 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 47 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 48 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 56 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 57 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 58 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 59 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 60 OXT ALA A 4 15.666 9.032 -0.022 1.00 0.00 O +TER 61 ALA A 4 +END diff --git a/4AA-huge/val/SGTP-traj-arrays.npz b/4AA-huge/val/SGTP-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..355e84cad88b9c1240fe3967bba48f060b440aa4 --- /dev/null +++ b/4AA-huge/val/SGTP-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e5916ba7ea934258db8911659a2642835c65d60179131deed4ab1f6960886af4 +size 1646045273 diff --git a/4AA-huge/val/SGTP-traj-state0.pdb b/4AA-huge/val/SGTP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..064f037a0edaddf166605dc4792b9e66fc48a985 --- /dev/null +++ b/4AA-huge/val/SGTP-traj-state0.pdb @@ -0,0 +1,52 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.651 1.445 -0.993 1.00 0.00 H +ATOM 3 H3 SER A 1 2.492 1.309 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 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 N THR A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 22 H THR A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 23 CA THR A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 24 HA THR A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 25 CB THR A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 26 HB THR A 3 10.209 8.493 1.206 1.00 0.00 H +ATOM 27 CG2 THR A 3 8.210 7.705 1.244 1.00 0.00 C +ATOM 28 HG21 THR A 3 7.723 6.730 1.271 1.00 0.00 H +ATOM 29 HG22 THR A 3 7.921 8.279 2.125 1.00 0.00 H +ATOM 30 HG23 THR A 3 7.902 8.240 0.346 1.00 0.00 H +ATOM 31 OG1 THR A 3 10.126 6.817 2.411 1.00 0.00 O +ATOM 32 HG1 THR A 3 9.873 7.322 3.187 1.00 0.00 H +ATOM 33 C THR A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 34 O THR A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 35 N PRO A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 36 CD PRO A 4 11.675 9.035 0.000 1.00 0.00 C +ATOM 37 HD2 PRO A 4 11.365 9.286 1.014 1.00 0.00 H +ATOM 38 HD3 PRO A 4 10.800 8.999 -0.649 1.00 0.00 H +ATOM 39 CG PRO A 4 12.736 9.958 -0.522 1.00 0.00 C +ATOM 40 HG2 PRO A 4 12.681 10.904 0.016 1.00 0.00 H +ATOM 41 HG3 PRO A 4 12.584 10.136 -1.586 1.00 0.00 H +ATOM 42 CB PRO A 4 14.053 9.260 -0.276 1.00 0.00 C +ATOM 43 HB2 PRO A 4 14.543 9.713 0.586 1.00 0.00 H +ATOM 44 HB3 PRO A 4 14.688 9.370 -1.155 1.00 0.00 H +ATOM 45 CA PRO A 4 13.786 7.753 0.000 1.00 0.00 C +ATOM 46 HA PRO A 4 14.190 7.262 -0.886 1.00 0.00 H +ATOM 47 C PRO A 4 14.340 7.082 1.248 1.00 0.00 C +ATOM 48 O PRO A 4 13.584 6.558 2.064 1.00 0.00 O +ATOM 49 OXT PRO A 4 15.624 7.179 1.227 1.00 0.00 O +TER 50 PRO A 4 +END diff --git a/4AA-huge/val/SKQA-traj-state0.pdb b/4AA-huge/val/SKQA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..f0f1e255e52ad3dbb4ad18c57266b5164305b53c --- /dev/null +++ b/4AA-huge/val/SKQA-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.503 1.319 0.850 1.00 0.00 H +ATOM 3 H3 SER A 1 2.634 1.444 -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 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 47 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 48 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 49 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 50 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 51 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ALA A 4 15.666 9.034 0.002 1.00 0.00 O +TER 64 ALA A 4 +END diff --git a/4AA-huge/val/SLFY-traj-arrays.npz b/4AA-huge/val/SLFY-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ab02814671b845bdf0da9b5c67a099c04c131623 --- /dev/null +++ b/4AA-huge/val/SLFY-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:713d622fdc0145b7a31e59c61ea640b1cf9447417d386b2aea03cebe6aaddf03 +size 2477833623 diff --git a/4AA-huge/val/SLFY-traj-state0.pdb b/4AA-huge/val/SLFY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a431c6104ae536fa6645d431fa02918e4dab204a --- /dev/null +++ b/4AA-huge/val/SLFY-traj-state0.pdb @@ -0,0 +1,77 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-12 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.641 1.450 -0.987 1.00 0.00 H +ATOM 3 H3 SER A 1 2.495 1.308 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 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 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 41 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 42 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 43 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 44 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 45 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 46 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 47 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 48 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 49 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 50 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 51 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 61 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 62 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 63 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 64 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 65 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 66 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 67 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 68 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 69 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 70 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 71 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 72 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 73 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 74 OXT TYR A 4 15.662 9.068 0.033 1.00 0.00 O +TER 75 TYR A 4 +END diff --git a/4AA-huge/val/SNLS-traj-arrays.npz b/4AA-huge/val/SNLS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..9da0337788fdf08303e59f5b46d5ac393b5dc299 --- /dev/null +++ b/4AA-huge/val/SNLS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a43fb202d144a46fa6d7bad73eab2506faf68876f1bcfea01f72f41b5a26fe66 +size 974254027 diff --git a/4AA-huge/val/STYA-traj-state0.pdb b/4AA-huge/val/STYA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..565e4bcfb1afce112e03f2c53cb07656fdda55e9 --- /dev/null +++ b/4AA-huge/val/STYA-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.630 1.450 -0.979 1.00 0.00 H +ATOM 3 H3 SER A 1 2.494 1.308 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 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 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 36 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 37 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 38 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 39 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 40 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 41 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 42 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 43 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 44 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 45 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 46 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 47 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 48 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 49 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 50 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 51 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 52 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 53 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 54 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 55 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 56 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ALA A 4 15.666 9.032 -0.022 1.00 0.00 O +TER 60 ALA A 4 +END diff --git a/4AA-huge/val/SVHD-traj-arrays.npz b/4AA-huge/val/SVHD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..287f28492d92b469b6dfd5fefc2847c0169ae342 --- /dev/null +++ b/4AA-huge/val/SVHD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:85e44bab368059ad07f1ccde890d02558243ac035ab5d0a3e256b1a4946fc988 +size 1979030888 diff --git a/4AA-huge/val/SVHD-traj-state0.pdb b/4AA-huge/val/SVHD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6e7613ebb2108e54ef8583548f769344f9ce9d8c --- /dev/null +++ b/4AA-huge/val/SVHD-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-12 +ATOM 1 N SER A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 SER A 1 2.638 1.441 -0.983 1.00 0.00 H +ATOM 3 H3 SER A 1 2.500 1.312 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 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 N HIS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H HIS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA HIS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA HIS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB HIS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 HIS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 HIS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG HIS A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 38 ND1 HIS A 3 10.134 9.724 2.383 1.00 0.00 N +ATOM 39 CE1 HIS A 3 10.815 10.836 2.183 1.00 0.00 C +ATOM 40 HE1 HIS A 3 10.754 11.650 2.905 1.00 0.00 H +ATOM 41 NE2 HIS A 3 11.485 10.730 1.062 1.00 0.00 N +ATOM 42 HE2 HIS A 3 12.087 11.444 0.677 1.00 0.00 H +ATOM 43 CD2 HIS A 3 11.250 9.517 0.492 1.00 0.00 C +ATOM 44 HD2 HIS A 3 11.729 9.256 -0.451 1.00 0.00 H +ATOM 45 C HIS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O HIS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 55 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 56 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 57 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT ASP A 4 15.665 9.062 0.061 1.00 0.00 O +TER 60 ASP A 4 +END diff --git a/4AA-huge/val/TAAK-traj-arrays.npz b/4AA-huge/val/TAAK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..fb4ef5e442b035a64da296cffdeda33457825910 --- /dev/null +++ b/4AA-huge/val/TAAK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c1f4943cc7cc53b646f4936e740ab212038a754a38d0cf4f6457986adf7ad3f2 +size 1980447881 diff --git a/4AA-huge/val/TAAK-traj-state0.pdb b/4AA-huge/val/TAAK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fa11938aeb16055233c3136d9c3da1f255684dec --- /dev/null +++ b/4AA-huge/val/TAAK-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.682 1.460 -1.016 1.00 0.00 H +ATOM 3 H3 THR A 1 2.527 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 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 N ALA A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 28 H ALA A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 29 CA ALA A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 30 HA ALA A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 31 CB ALA A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 32 HB1 ALA A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 33 HB2 ALA A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 34 HB3 ALA A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 C ALA A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 36 O ALA A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 37 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 38 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 39 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 40 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 41 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 42 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 43 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 44 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 45 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 46 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 47 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 48 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 49 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 50 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 51 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 52 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 53 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 54 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 55 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 56 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 57 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 58 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 59 OXT LYS A 4 15.665 9.048 0.063 1.00 0.00 O +TER 60 LYS A 4 +END diff --git a/4AA-huge/val/TCVD-traj-state0.pdb b/4AA-huge/val/TCVD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..680801375c12a19a288a1fe59c21db1b82035a4f --- /dev/null +++ b/4AA-huge/val/TCVD-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-09 +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 -1.019 1.00 0.00 H +ATOM 3 H3 THR A 1 2.529 1.111 0.793 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 N VAL A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H VAL A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA VAL A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA VAL A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB VAL A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB VAL A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 CG1 VAL A 3 10.189 6.739 2.490 1.00 0.00 C +ATOM 35 HG11 VAL A 3 11.269 6.592 2.481 1.00 0.00 H +ATOM 36 HG12 VAL A 3 9.908 7.316 3.371 1.00 0.00 H +ATOM 37 HG13 VAL A 3 9.691 5.770 2.517 1.00 0.00 H +ATOM 38 CG2 VAL A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 39 HG21 VAL A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 40 HG22 VAL A 3 10.185 9.426 2.075 1.00 0.00 H +ATOM 41 HG23 VAL A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 42 C VAL A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O VAL A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 52 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 53 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 54 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 55 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 56 OXT ASP A 4 15.663 9.058 0.093 1.00 0.00 O +TER 57 ASP A 4 +END diff --git a/4AA-huge/val/TDYY-traj-state0.pdb b/4AA-huge/val/TDYY-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..be0ead77c6a153aea7826a169820ef4745cd6fb7 --- /dev/null +++ b/4AA-huge/val/TDYY-traj-state0.pdb @@ -0,0 +1,74 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +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 1.113 0.795 1.00 0.00 H +ATOM 3 H3 THR A 1 2.685 1.452 -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 N TYR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 30 H TYR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 31 CA TYR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 32 HA TYR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 33 CB TYR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 34 HB2 TYR A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 35 HB3 TYR A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 36 CG TYR A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 37 CD1 TYR A 3 10.251 9.757 2.227 1.00 0.00 C +ATOM 38 HD1 TYR A 3 9.591 9.507 3.058 1.00 0.00 H +ATOM 39 CE1 TYR A 3 10.891 11.002 2.193 1.00 0.00 C +ATOM 40 HE1 TYR A 3 10.730 11.720 2.997 1.00 0.00 H +ATOM 41 CZ TYR A 3 11.738 11.324 1.126 1.00 0.00 C +ATOM 42 OH TYR A 3 12.360 12.533 1.092 1.00 0.00 O +ATOM 43 HH TYR A 3 12.147 13.086 1.848 1.00 0.00 H +ATOM 44 CE2 TYR A 3 11.946 10.401 0.094 1.00 0.00 C +ATOM 45 HE2 TYR A 3 12.606 10.652 -0.737 1.00 0.00 H +ATOM 46 CD2 TYR A 3 11.306 9.157 0.128 1.00 0.00 C +ATOM 47 HD2 TYR A 3 11.467 8.439 -0.676 1.00 0.00 H +ATOM 48 C TYR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O TYR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N TYR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H TYR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA TYR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA TYR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB TYR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 TYR A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 TYR A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 CG TYR A 4 15.889 6.987 -1.195 1.00 0.00 C +ATOM 58 CD1 TYR A 4 16.624 6.391 -2.227 1.00 0.00 C +ATOM 59 HD1 TYR A 4 16.106 5.912 -3.058 1.00 0.00 H +ATOM 60 CE1 TYR A 4 18.023 6.411 -2.193 1.00 0.00 C +ATOM 61 HE1 TYR A 4 18.595 5.947 -2.997 1.00 0.00 H +ATOM 62 CZ TYR A 4 18.688 7.027 -1.126 1.00 0.00 C +ATOM 63 OH TYR A 4 20.048 7.046 -1.092 1.00 0.00 O +ATOM 64 HH TYR A 4 20.448 6.610 -1.848 1.00 0.00 H +ATOM 65 CE2 TYR A 4 17.954 7.623 -0.094 1.00 0.00 C +ATOM 66 HE2 TYR A 4 18.472 8.103 0.737 1.00 0.00 H +ATOM 67 CD2 TYR A 4 16.555 7.603 -0.128 1.00 0.00 C +ATOM 68 HD2 TYR A 4 15.983 8.067 0.676 1.00 0.00 H +ATOM 69 C TYR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 70 O TYR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 71 OXT TYR A 4 15.663 9.065 0.027 1.00 0.00 O +TER 72 TYR A 4 +END diff --git a/4AA-huge/val/TEKR-traj-state0.pdb b/4AA-huge/val/TEKR-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..48f7356d0d5c7e5cf653e8e318870a1cd60ee999 --- /dev/null +++ b/4AA-huge/val/TEKR-traj-state0.pdb @@ -0,0 +1,81 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-09 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.682 1.454 -1.015 1.00 0.00 H +ATOM 3 H3 THR A 1 2.532 1.114 0.797 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 N LYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 33 H LYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 34 CA LYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 35 HA LYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 36 CB LYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 37 HB2 LYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 38 HB3 LYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 39 CG LYS A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 40 HG2 LYS A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 41 HG3 LYS A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 42 CD LYS A 3 10.072 9.656 2.427 1.00 0.00 C +ATOM 43 HD2 LYS A 3 8.992 9.803 2.436 1.00 0.00 H +ATOM 44 HD3 LYS A 3 10.373 9.118 3.326 1.00 0.00 H +ATOM 45 CE LYS A 3 10.769 11.012 2.389 1.00 0.00 C +ATOM 46 HE2 LYS A 3 11.849 10.866 2.380 1.00 0.00 H +ATOM 47 HE3 LYS A 3 10.469 11.551 1.491 1.00 0.00 H +ATOM 48 NZ LYS A 3 10.390 11.791 3.577 1.00 0.00 N +ATOM 49 HZ1 LYS A 3 10.669 11.292 4.410 1.00 0.00 H +ATOM 50 HZ2 LYS A 3 10.852 12.689 3.552 1.00 0.00 H +ATOM 51 HZ3 LYS A 3 9.390 11.927 3.585 1.00 0.00 H +ATOM 52 C LYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 53 O LYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 54 N ARG A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 55 H ARG A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 56 CA ARG A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 57 HA ARG A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 58 CB ARG A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 59 HB2 ARG A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 60 HB3 ARG A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 61 CG ARG A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 62 HG2 ARG A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 63 HG3 ARG A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 64 CD ARG A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 65 HD2 ARG A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 66 HD3 ARG A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 67 NE ARG A 4 17.933 6.277 -2.425 1.00 0.00 N +ATOM 68 HE ARG A 4 18.414 6.722 -1.655 1.00 0.00 H +ATOM 69 CZ ARG A 4 18.660 5.720 -3.389 1.00 0.00 C +ATOM 70 NH1 ARG A 4 18.100 5.117 -4.434 1.00 0.00 N +ATOM 71 HH11 ARG A 4 17.093 5.074 -4.509 1.00 0.00 H +ATOM 72 HH12 ARG A 4 18.683 4.705 -5.148 1.00 0.00 H +ATOM 73 NH2 ARG A 4 19.984 5.779 -3.287 1.00 0.00 N +ATOM 74 HH21 ARG A 4 20.406 6.238 -2.492 1.00 0.00 H +ATOM 75 HH22 ARG A 4 20.562 5.365 -4.004 1.00 0.00 H +ATOM 76 C ARG A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 77 O ARG A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 78 OXT ARG A 4 15.666 9.052 0.043 1.00 0.00 O +TER 79 ARG A 4 +END diff --git a/4AA-huge/val/TGRC-traj-arrays.npz b/4AA-huge/val/TGRC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..5f048da0b52a5f450cc0cc04d97f254f6e156c24 --- /dev/null +++ b/4AA-huge/val/TGRC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:49ea4d5b7e55a1c0e9838a705bc53791016f9795b3de2e4cadd0e2b50d72a173 +size 1977358638 diff --git a/4AA-huge/val/TGRC-traj-state0.pdb b/4AA-huge/val/TGRC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b8e44d4b31a480626e42ae80c8b37ec4e5d0bbbf --- /dev/null +++ b/4AA-huge/val/TGRC-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +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 1.462 -1.019 1.00 0.00 H +ATOM 3 H3 THR A 1 2.528 1.109 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 N ARG A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 25 H ARG A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 26 CA ARG A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 27 HA ARG A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 28 CB ARG A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 29 HB2 ARG A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 30 HB3 ARG A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 31 CG ARG A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 32 HG2 ARG A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 33 HG3 ARG A 3 10.097 9.417 0.296 1.00 0.00 H +ATOM 34 CD ARG A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 35 HD2 ARG A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 36 HD3 ARG A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 37 NE ARG A 3 10.644 11.019 2.424 1.00 0.00 N +ATOM 38 HE ARG A 3 11.252 11.259 1.655 1.00 0.00 H +ATOM 39 CZ ARG A 3 10.457 11.915 3.389 1.00 0.00 C +ATOM 40 NH1 ARG A 3 9.670 11.672 4.434 1.00 0.00 N +ATOM 41 HH11 ARG A 3 9.195 10.784 4.509 1.00 0.00 H +ATOM 42 HH12 ARG A 3 9.552 12.376 5.148 1.00 0.00 H +ATOM 43 NH2 ARG A 3 11.085 13.083 3.287 1.00 0.00 N +ATOM 44 HH21 ARG A 3 11.681 13.264 2.492 1.00 0.00 H +ATOM 45 HH22 ARG A 3 10.962 13.783 4.004 1.00 0.00 H +ATOM 46 C ARG A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 47 O ARG A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 48 N CYS A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 49 H CYS A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 50 CA CYS A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 51 HA CYS A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 52 CB CYS A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 53 HB2 CYS A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 54 HB3 CYS A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 55 SG CYS A 4 16.145 6.993 -1.366 1.00 0.00 S +ATOM 56 HG CYS A 4 16.179 6.328 -2.518 1.00 0.00 H +ATOM 57 C CYS A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 58 O CYS A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 59 OXT CYS A 4 15.601 9.142 0.025 1.00 0.00 O +TER 60 CYS A 4 +END diff --git a/4AA-huge/val/TKSS-traj-state0.pdb b/4AA-huge/val/TKSS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..cbd2c52669dd4cd6faf6be154bc829a6605a7de9 --- /dev/null +++ b/4AA-huge/val/TKSS-traj-state0.pdb @@ -0,0 +1,64 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-11 +ATOM 1 N THR A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 THR A 1 2.536 1.111 0.801 1.00 0.00 H +ATOM 3 H3 THR A 1 2.684 1.458 -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 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 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 45 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 46 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 47 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 48 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 49 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 50 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 51 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 52 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 53 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 54 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 55 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 56 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 57 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 58 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 59 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 60 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 61 OXT SER A 4 15.666 9.048 0.047 1.00 0.00 O +TER 62 SER A 4 +END diff --git a/4AA-huge/val/TLQK-traj-state0.pdb b/4AA-huge/val/TLQK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..b197193f7d1a2616f98ff755cbe78e82787e4eb1 --- /dev/null +++ b/4AA-huge/val/TLQK-traj-state0.pdb @@ -0,0 +1,78 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +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 1.110 0.793 1.00 0.00 H +ATOM 3 H3 THR A 1 2.686 1.451 -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 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 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 44 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 45 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 46 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 47 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 48 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 49 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 50 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 51 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 59 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 60 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 61 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 62 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 63 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 64 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 65 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 66 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 67 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 68 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 69 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 70 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 71 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 72 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 73 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 74 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 75 OXT LYS A 4 15.666 9.052 0.044 1.00 0.00 O +TER 76 LYS A 4 +END diff --git a/4AA-huge/val/TSQH-traj-arrays.npz b/4AA-huge/val/TSQH-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..97b983f7bd97399f6496fc913ef42f30a930b807 --- /dev/null +++ b/4AA-huge/val/TSQH-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e96027467a82bdc113206da967435adf03bef9fa0633ec34b61a483b2a7160e0 +size 2079157533 diff --git a/4AA-huge/val/TSQH-traj-state0.pdb b/4AA-huge/val/TSQH-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4f49599556b8a0f03385e7b7c1dce500b596b6d3 --- /dev/null +++ b/4AA-huge/val/TSQH-traj-state0.pdb @@ -0,0 +1,65 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-12 +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 1.453 -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 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 N GLN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 29 H GLN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 30 CA GLN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 31 HA GLN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 32 CB GLN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 33 HB2 GLN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 34 HB3 GLN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 35 CG GLN A 3 10.465 8.848 1.195 1.00 0.00 C +ATOM 36 HG2 GLN A 3 11.545 8.702 1.186 1.00 0.00 H +ATOM 37 HG3 GLN A 3 10.165 9.387 0.296 1.00 0.00 H +ATOM 38 CD GLN A 3 10.098 9.687 2.410 1.00 0.00 C +ATOM 39 OE1 GLN A 3 9.330 9.247 3.263 1.00 0.00 O +ATOM 40 NE2 GLN A 3 10.650 10.900 2.488 1.00 0.00 N +ATOM 41 HE21 GLN A 3 10.439 11.498 3.275 1.00 0.00 H +ATOM 42 HE22 GLN A 3 11.275 11.215 1.760 1.00 0.00 H +ATOM 43 C GLN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 44 O GLN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 45 N HIS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 46 H HIS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 47 CA HIS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 48 HA HIS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 49 CB HIS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 50 HB2 HIS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 51 HB3 HIS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 52 CG HIS A 4 15.887 6.914 -1.321 1.00 0.00 C +ATOM 53 ND1 HIS A 4 16.541 6.301 -2.383 1.00 0.00 N +ATOM 54 CE1 HIS A 4 17.841 6.417 -2.183 1.00 0.00 C +ATOM 55 HE1 HIS A 4 18.543 6.000 -2.905 1.00 0.00 H +ATOM 56 NE2 HIS A 4 18.043 7.064 -1.062 1.00 0.00 N +ATOM 57 HE2 HIS A 4 18.950 7.286 -0.677 1.00 0.00 H +ATOM 58 CD2 HIS A 4 16.853 7.393 -0.492 1.00 0.00 C +ATOM 59 HD2 HIS A 4 16.832 7.938 0.451 1.00 0.00 H +ATOM 60 C HIS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 61 O HIS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 62 OXT HIS A 4 15.662 9.062 0.065 1.00 0.00 O +TER 63 HIS A 4 +END diff --git a/4AA-huge/val/TTEG-traj-arrays.npz b/4AA-huge/val/TTEG-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ee9aab422e607d346918bdfb4f1244eb920242c1 --- /dev/null +++ b/4AA-huge/val/TTEG-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2329c74aff40a9f8b6ba6c71f583136fdbc3d02685b2cfad72ed822653f5571f +size 1779384193 diff --git a/4AA-huge/val/TTEG-traj-state0.pdb b/4AA-huge/val/TTEG-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..dc17382d42624636d070ed898280f832fcc75e24 --- /dev/null +++ b/4AA-huge/val/TTEG-traj-state0.pdb @@ -0,0 +1,56 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-11 +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 2.671 1.454 -1.008 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 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 39 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 40 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 41 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 42 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 43 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 44 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 45 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 46 N GLY A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 47 H GLY A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 48 CA GLY A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 49 HA2 GLY A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 50 HA3 GLY A 4 14.195 7.163 -0.890 1.00 0.00 H +ATOM 51 C GLY A 4 14.362 9.104 0.000 1.00 0.00 C +ATOM 52 O GLY A 4 13.586 10.057 0.000 1.00 0.00 O +ATOM 53 OXT GLY A 4 15.647 9.043 -0.015 1.00 0.00 O +TER 54 GLY A 4 +END diff --git a/4AA-huge/val/VDFP-traj-state0.pdb b/4AA-huge/val/VDFP-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5b5e66ea558b3b4ea46abf2a19d3b01142b10a79 --- /dev/null +++ b/4AA-huge/val/VDFP-traj-state0.pdb @@ -0,0 +1,68 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +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 1.270 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.783 1.459 -1.075 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 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 32 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 33 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 34 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 35 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 36 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 37 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 38 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 39 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 40 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 41 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 42 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 43 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 44 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 45 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 46 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 47 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 48 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 49 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N PRO A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 CD PRO A 4 11.738 8.985 0.000 1.00 0.00 C +ATOM 53 HD2 PRO A 4 11.431 9.240 1.014 1.00 0.00 H +ATOM 54 HD3 PRO A 4 10.863 8.960 -0.649 1.00 0.00 H +ATOM 55 CG PRO A 4 12.811 9.895 -0.522 1.00 0.00 C +ATOM 56 HG2 PRO A 4 12.767 10.842 0.016 1.00 0.00 H +ATOM 57 HG3 PRO A 4 12.661 10.076 -1.586 1.00 0.00 H +ATOM 58 CB PRO A 4 14.118 9.181 -0.276 1.00 0.00 C +ATOM 59 HB2 PRO A 4 14.615 9.628 0.586 1.00 0.00 H +ATOM 60 HB3 PRO A 4 14.755 9.283 -1.155 1.00 0.00 H +ATOM 61 CA PRO A 4 13.833 7.677 0.000 1.00 0.00 C +ATOM 62 HA PRO A 4 14.231 7.182 -0.886 1.00 0.00 H +ATOM 63 C PRO A 4 14.380 6.999 1.248 1.00 0.00 C +ATOM 64 O PRO A 4 13.617 6.486 2.064 1.00 0.00 O +ATOM 65 OXT PRO A 4 15.666 7.078 1.226 1.00 0.00 O +TER 66 PRO A 4 +END diff --git a/4AA-huge/val/VGPL-traj-arrays.npz b/4AA-huge/val/VGPL-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..47da2b38cf71025e0cf49f2df838f2af7c3bd775 --- /dev/null +++ b/4AA-huge/val/VGPL-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4ba093a5abdffab05f5aaa652c434d701cfbadb0d4980b705710f25089fc51d7 +size 1980754554 diff --git a/4AA-huge/val/VGPL-traj-state0.pdb b/4AA-huge/val/VGPL-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..6c7138d4a717cf27b3d96ac629909890515b980e --- /dev/null +++ b/4AA-huge/val/VGPL-traj-state0.pdb @@ -0,0 +1,62 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.339 1.264 0.630 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.781 1.461 -1.075 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 N PRO A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 27 CD PRO A 3 10.397 4.262 0.000 1.00 0.00 C +ATOM 28 HD2 PRO A 3 10.493 3.875 -1.014 1.00 0.00 H +ATOM 29 HD3 PRO A 3 9.995 3.484 0.649 1.00 0.00 H +ATOM 30 CG PRO A 3 11.682 4.834 0.522 1.00 0.00 C +ATOM 31 HG2 PRO A 3 12.516 4.384 -0.016 1.00 0.00 H +ATOM 32 HG3 PRO A 3 11.780 4.620 1.586 1.00 0.00 H +ATOM 33 CB PRO A 3 11.606 6.322 0.276 1.00 0.00 C +ATOM 34 HB2 PRO A 3 12.224 6.575 -0.586 1.00 0.00 H +ATOM 35 HB3 PRO A 3 11.974 6.851 1.155 1.00 0.00 H +ATOM 36 CA PRO A 3 10.127 6.717 0.000 1.00 0.00 C +ATOM 37 HA PRO A 3 9.853 7.290 0.886 1.00 0.00 H +ATOM 38 C PRO A 3 9.753 7.503 -1.248 1.00 0.00 C +ATOM 39 O PRO A 3 8.960 7.039 -2.064 1.00 0.00 O +ATOM 40 N LEU A 4 10.329 8.699 -1.396 1.00 0.00 N +ATOM 41 H LEU A 4 10.975 9.038 -0.698 1.00 0.00 H +ATOM 42 CA LEU A 4 10.055 9.544 -2.541 1.00 0.00 C +ATOM 43 HA LEU A 4 10.340 9.021 -3.455 1.00 0.00 H +ATOM 44 CB LEU A 4 8.574 9.896 -2.622 1.00 0.00 C +ATOM 45 HB2 LEU A 4 7.987 8.982 -2.716 1.00 0.00 H +ATOM 46 HB3 LEU A 4 8.276 10.428 -1.718 1.00 0.00 H +ATOM 47 CG LEU A 4 8.328 10.784 -3.838 1.00 0.00 C +ATOM 48 HG LEU A 4 8.915 11.698 -3.745 1.00 0.00 H +ATOM 49 CD1 LEU A 4 8.744 10.040 -5.103 1.00 0.00 C +ATOM 50 HD11 LEU A 4 8.158 9.126 -5.197 1.00 0.00 H +ATOM 51 HD12 LEU A 4 8.569 10.675 -5.972 1.00 0.00 H +ATOM 52 HD13 LEU A 4 9.803 9.788 -5.045 1.00 0.00 H +ATOM 53 CD2 LEU A 4 6.847 11.136 -3.919 1.00 0.00 C +ATOM 54 HD21 LEU A 4 6.549 11.668 -3.015 1.00 0.00 H +ATOM 55 HD22 LEU A 4 6.671 11.771 -4.787 1.00 0.00 H +ATOM 56 HD23 LEU A 4 6.260 10.223 -4.012 1.00 0.00 H +ATOM 57 C LEU A 4 10.840 10.846 -2.461 1.00 0.00 C +ATOM 58 O LEU A 4 11.586 11.067 -1.510 1.00 0.00 O +ATOM 59 OXT LEU A 4 10.618 11.546 -3.520 1.00 0.00 O +TER 60 LEU A 4 +END diff --git a/4AA-huge/val/VMCS-traj-state0.pdb b/4AA-huge/val/VMCS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..2d9af846f4eb41b5ba985682ea9d9946c04ed57b --- /dev/null +++ b/4AA-huge/val/VMCS-traj-state0.pdb @@ -0,0 +1,61 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +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 1.468 -1.080 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.332 1.275 0.623 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 N CYS A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H CYS A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA CYS A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA CYS A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB CYS A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 CYS A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 CYS A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 SG CYS A 3 10.501 9.142 1.366 1.00 0.00 S +ATOM 44 HG CYS A 3 9.916 9.461 2.518 1.00 0.00 H +ATOM 45 C CYS A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 46 O CYS A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 47 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 48 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 49 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 50 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 51 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 52 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 53 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 54 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 55 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 56 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 57 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 58 OXT SER A 4 15.666 9.048 0.044 1.00 0.00 O +TER 59 SER A 4 +END diff --git a/4AA-huge/val/VMED-traj-state0.pdb b/4AA-huge/val/VMED-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..8478b6bc100082712aa162504c68969a5f29bdda --- /dev/null +++ b/4AA-huge/val/VMED-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +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 1.274 0.627 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.792 1.466 -1.082 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 N GLU A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H GLU A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA GLU A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA GLU A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB GLU A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 41 HB2 GLU A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 42 HB3 GLU A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 43 CG GLU A 3 10.458 8.835 1.195 1.00 0.00 C +ATOM 44 HG2 GLU A 3 11.538 8.688 1.186 1.00 0.00 H +ATOM 45 HG3 GLU A 3 10.158 9.374 0.296 1.00 0.00 H +ATOM 46 CD GLU A 3 10.065 9.644 2.429 1.00 0.00 C +ATOM 47 OE1 GLU A 3 10.786 9.518 3.454 1.00 0.00 O +ATOM 48 OE2 GLU A 3 9.047 10.381 2.334 1.00 0.00 O +ATOM 49 C GLU A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 50 O GLU A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 51 N ASP A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 52 H ASP A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 53 CA ASP A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 54 HA ASP A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 55 CB ASP A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 56 HB2 ASP A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 57 HB3 ASP A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 58 CG ASP A 4 15.906 6.988 -1.195 1.00 0.00 C +ATOM 59 OD1 ASP A 4 16.482 6.025 -0.620 1.00 0.00 O +ATOM 60 OD2 ASP A 4 16.482 7.966 -1.741 1.00 0.00 O +ATOM 61 C ASP A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ASP A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ASP A 4 15.664 9.060 0.084 1.00 0.00 O +TER 64 ASP A 4 +END diff --git a/4AA-huge/val/VNFA-traj-arrays.npz b/4AA-huge/val/VNFA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..79560340a7c2fddbf010678ccc7b457fb9819fc4 --- /dev/null +++ b/4AA-huge/val/VNFA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dd3c25a8d1265a58851dc839a360e8a7dcbb9a37433e2cb3445ed09eb09de7c5 +size 2112334864 diff --git a/4AA-huge/val/VNFA-traj-state0.pdb b/4AA-huge/val/VNFA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..fcd0af16ebb87ffac8911f46ca1a786e743f9554 --- /dev/null +++ b/4AA-huge/val/VNFA-traj-state0.pdb @@ -0,0 +1,66 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-12 +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 1.276 0.631 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.781 1.452 -1.075 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 N PHE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H PHE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA PHE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA PHE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB PHE A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 PHE A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 PHE A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 CG PHE A 3 10.392 8.865 1.321 1.00 0.00 C +ATOM 41 CD1 PHE A 3 10.103 9.696 2.410 1.00 0.00 C +ATOM 42 HD1 PHE A 3 9.427 9.352 3.193 1.00 0.00 H +ATOM 43 CE1 PHE A 3 10.681 10.968 2.492 1.00 0.00 C +ATOM 44 HE1 PHE A 3 10.456 11.615 3.340 1.00 0.00 H +ATOM 45 CZ PHE A 3 11.549 11.409 1.486 1.00 0.00 C +ATOM 46 HZ PHE A 3 11.999 12.400 1.550 1.00 0.00 H +ATOM 47 CE2 PHE A 3 11.838 10.578 0.397 1.00 0.00 C +ATOM 48 HE2 PHE A 3 12.513 10.921 -0.386 1.00 0.00 H +ATOM 49 CD2 PHE A 3 11.259 9.306 0.315 1.00 0.00 C +ATOM 50 HD2 PHE A 3 11.485 8.659 -0.533 1.00 0.00 H +ATOM 51 C PHE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O PHE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 59 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 60 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 62 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 63 OXT ALA A 4 15.666 9.035 -0.017 1.00 0.00 O +TER 64 ALA A 4 +END diff --git a/4AA-huge/val/VNSA-traj-arrays.npz b/4AA-huge/val/VNSA-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..064e0a6818450809e8ddeed65224a4f62f7f4c87 --- /dev/null +++ b/4AA-huge/val/VNSA-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dce27391248a227cd9abc2a8df0e6dc23fc202e495afaf2eade5e98ead86949d +size 1814202537 diff --git a/4AA-huge/val/VNSA-traj-state0.pdb b/4AA-huge/val/VNSA-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..284d5c2b5a1a4fa552ee25b8be74f8b51d5d2889 --- /dev/null +++ b/4AA-huge/val/VNSA-traj-state0.pdb @@ -0,0 +1,57 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.789 1.459 -1.079 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.335 1.271 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 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 41 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 42 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N ALA A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H ALA A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA ALA A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA ALA A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB ALA A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB1 ALA A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 50 HB2 ALA A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 51 HB3 ALA A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 52 C ALA A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 53 O ALA A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 54 OXT ALA A 4 15.666 9.033 0.017 1.00 0.00 O +TER 55 ALA A 4 +END diff --git a/4AA-huge/val/VNSC-traj-arrays.npz b/4AA-huge/val/VNSC-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..4f3464689775db7c2966ea422e661b1ee03221b5 --- /dev/null +++ b/4AA-huge/val/VNSC-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:1def40d4cdcfece7b2c6401e63cfe0047d28e4e23e6c484061360dd3cffaf6b6 +size 1847515008 diff --git a/4AA-huge/val/VNSC-traj-state0.pdb b/4AA-huge/val/VNSC-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..144266cf5503076866a6faec94b11a6e99b42ecb --- /dev/null +++ b/4AA-huge/val/VNSC-traj-state0.pdb @@ -0,0 +1,58 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-09 +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 1.273 0.632 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.781 1.461 -1.075 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 N SER A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 34 H SER A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 35 CA SER A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 36 HA SER A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 37 CB SER A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 38 HB2 SER A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 39 HB3 SER A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 40 OG SER A 3 10.422 8.764 1.197 1.00 0.00 O +ATOM 41 HG SER A 3 10.174 9.272 1.973 1.00 0.00 H +ATOM 42 C SER A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O SER A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N CYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H CYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA CYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA CYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB CYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 CYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 CYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 SG CYS A 4 16.183 6.888 -1.366 1.00 0.00 S +ATOM 52 HG CYS A 4 16.209 6.224 -2.518 1.00 0.00 H +ATOM 53 C CYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 54 O CYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 55 OXT CYS A 4 15.665 9.044 0.044 1.00 0.00 O +TER 56 CYS A 4 +END diff --git a/4AA-huge/val/VPIF-traj-arrays.npz b/4AA-huge/val/VPIF-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..ed15f6eb3e47bd89c49735791249ca2f3a91902d --- /dev/null +++ b/4AA-huge/val/VPIF-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4e0888d80ce5a1520881bd7f8f29efe825fd6422a6d89e344d263047a3dbe3bb +size 2413791712 diff --git a/4AA-huge/val/VPIF-traj-state0.pdb b/4AA-huge/val/VPIF-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..7f9db6b87abb194e91ad7cace0b669817d4f8fa4 --- /dev/null +++ b/4AA-huge/val/VPIF-traj-state0.pdb @@ -0,0 +1,75 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-15 +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 1.453 -1.076 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.338 1.274 0.632 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 N ILE A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 34 H ILE A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 35 CA ILE A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 36 HA ILE A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 37 CB ILE A 3 9.809 1.064 2.587 1.00 0.00 C +ATOM 38 HB ILE A 3 8.729 0.947 2.671 1.00 0.00 H +ATOM 39 CG2 ILE A 3 10.296 0.389 1.309 1.00 0.00 C +ATOM 40 HG21 ILE A 3 11.376 0.505 1.224 1.00 0.00 H +ATOM 41 HG22 ILE A 3 10.046 -0.672 1.341 1.00 0.00 H +ATOM 42 HG23 ILE A 3 9.812 0.849 0.447 1.00 0.00 H +ATOM 43 CG1 ILE A 3 10.486 0.420 3.792 1.00 0.00 C +ATOM 44 HG12 ILE A 3 11.566 0.536 3.708 1.00 0.00 H +ATOM 45 HG13 ILE A 3 10.139 0.902 4.705 1.00 0.00 H +ATOM 46 CD1 ILE A 3 10.137 -1.064 3.837 1.00 0.00 C +ATOM 47 HD11 ILE A 3 10.484 -1.548 2.924 1.00 0.00 H +ATOM 48 HD12 ILE A 3 10.620 -1.526 4.698 1.00 0.00 H +ATOM 49 HD13 ILE A 3 9.057 -1.182 3.921 1.00 0.00 H +ATOM 50 C ILE A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 51 O ILE A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 52 N PHE A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 53 H PHE A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 54 CA PHE A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 55 HA PHE A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 56 CB PHE A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 57 HB2 PHE A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 58 HB3 PHE A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 59 CG PHE A 4 15.802 3.853 3.553 1.00 0.00 C +ATOM 60 CD1 PHE A 4 16.357 5.138 3.563 1.00 0.00 C +ATOM 61 HD1 PHE A 4 15.707 6.013 3.542 1.00 0.00 H +ATOM 62 CE1 PHE A 4 17.747 5.300 3.602 1.00 0.00 C +ATOM 63 HE1 PHE A 4 18.179 6.301 3.609 1.00 0.00 H +ATOM 64 CZ PHE A 4 18.582 4.177 3.630 1.00 0.00 C +ATOM 65 HZ PHE A 4 19.664 4.303 3.659 1.00 0.00 H +ATOM 66 CE2 PHE A 4 18.027 2.892 3.620 1.00 0.00 C +ATOM 67 HE2 PHE A 4 18.677 2.017 3.642 1.00 0.00 H +ATOM 68 CD2 PHE A 4 16.637 2.730 3.582 1.00 0.00 C +ATOM 69 HD2 PHE A 4 16.205 1.729 3.574 1.00 0.00 H +ATOM 70 C PHE A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 71 O PHE A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 72 OXT PHE A 4 15.653 1.572 4.727 1.00 0.00 O +TER 73 PHE A 4 +END diff --git a/4AA-huge/val/VPSD-traj-arrays.npz b/4AA-huge/val/VPSD-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2544a033e0e421e1c814de33980415bb5f58fb52 --- /dev/null +++ b/4AA-huge/val/VPSD-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:60911a23fba3ff13838d4f932cd6855a05497748300832029725cafb0be3e5a0 +size 1881002104 diff --git a/4AA-huge/val/VPSD-traj-state0.pdb b/4AA-huge/val/VPSD-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..24b2b8a1247f778984c4cc9e56b6d4244543d0c2 --- /dev/null +++ b/4AA-huge/val/VPSD-traj-state0.pdb @@ -0,0 +1,59 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +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 1.460 -1.076 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.339 1.268 0.632 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 N SER A 3 9.515 3.161 1.396 1.00 0.00 N +ATOM 34 H SER A 3 10.101 3.596 0.698 1.00 0.00 H +ATOM 35 CA SER A 3 10.158 2.548 2.541 1.00 0.00 C +ATOM 36 HA SER A 3 9.811 3.031 3.455 1.00 0.00 H +ATOM 37 CB SER A 3 9.833 1.060 2.622 1.00 0.00 C +ATOM 38 HB2 SER A 3 8.755 0.928 2.716 1.00 0.00 H +ATOM 39 HB3 SER A 3 10.183 0.562 1.718 1.00 0.00 H +ATOM 40 OG SER A 3 10.484 0.492 3.762 1.00 0.00 O +ATOM 41 HG SER A 3 10.279 -0.445 3.813 1.00 0.00 H +ATOM 42 C SER A 3 11.671 2.690 2.461 1.00 0.00 C +ATOM 43 O SER A 3 12.194 3.267 1.510 1.00 0.00 O +ATOM 44 N ASP A 4 12.375 2.162 3.465 1.00 0.00 N +ATOM 45 H ASP A 4 11.900 1.698 4.226 1.00 0.00 H +ATOM 46 CA ASP A 4 13.822 2.231 3.505 1.00 0.00 C +ATOM 47 HA ASP A 4 14.235 1.732 2.629 1.00 0.00 H +ATOM 48 CB ASP A 4 14.303 3.679 3.512 1.00 0.00 C +ATOM 49 HB2 ASP A 4 13.955 4.182 2.610 1.00 0.00 H +ATOM 50 HB3 ASP A 4 13.905 4.190 4.389 1.00 0.00 H +ATOM 51 CG ASP A 4 15.829 3.708 3.555 1.00 0.00 C +ATOM 52 OD1 ASP A 4 16.436 3.714 2.451 1.00 0.00 O +ATOM 53 OD2 ASP A 4 16.373 3.724 4.691 1.00 0.00 O +ATOM 54 C ASP A 4 14.369 1.554 4.754 1.00 0.00 C +ATOM 55 O ASP A 4 13.606 1.040 5.569 1.00 0.00 O +ATOM 56 OXT ASP A 4 15.656 1.554 4.710 1.00 0.00 O +TER 57 ASP A 4 +END diff --git a/4AA-huge/val/VQIS-traj-arrays.npz b/4AA-huge/val/VQIS-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..2294614c4de9e957ee02f5b4d265e791548715b1 --- /dev/null +++ b/4AA-huge/val/VQIS-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:332b8a842f512fd86240113db5d24d56aab0792d72c33811f94057ed0bbcf7b1 +size 2213207427 diff --git a/4AA-huge/val/VQIS-traj-state0.pdb b/4AA-huge/val/VQIS-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..4a3a22cde80d92ed24042b349ec4fad9fc369832 --- /dev/null +++ b/4AA-huge/val/VQIS-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-11 +ATOM 1 N VAL A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 VAL A 1 2.786 1.457 -1.077 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.337 1.269 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 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 N ILE A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 37 H ILE A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 38 CA ILE A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 39 HA ILE A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 40 CB ILE A 3 9.743 7.459 1.245 1.00 0.00 C +ATOM 41 HB ILE A 3 8.661 7.591 1.246 1.00 0.00 H +ATOM 42 CG2 ILE A 3 10.161 6.684 2.490 1.00 0.00 C +ATOM 43 HG21 ILE A 3 11.243 6.553 2.491 1.00 0.00 H +ATOM 44 HG22 ILE A 3 9.863 7.238 3.381 1.00 0.00 H +ATOM 45 HG23 ILE A 3 9.677 5.708 2.491 1.00 0.00 H +ATOM 46 CG1 ILE A 3 10.421 8.825 1.245 1.00 0.00 C +ATOM 47 HG12 ILE A 3 11.503 8.694 1.245 1.00 0.00 H +ATOM 48 HG13 ILE A 3 10.123 9.380 0.355 1.00 0.00 H +ATOM 49 CD1 ILE A 3 10.003 9.600 2.490 1.00 0.00 C +ATOM 50 HD11 ILE A 3 10.302 9.047 3.381 1.00 0.00 H +ATOM 51 HD12 ILE A 3 10.488 10.577 2.491 1.00 0.00 H +ATOM 52 HD13 ILE A 3 8.921 9.732 2.491 1.00 0.00 H +ATOM 53 C ILE A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 54 O ILE A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 55 N SER A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 56 H SER A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 57 CA SER A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 58 HA SER A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 59 CB SER A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 60 HB2 SER A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 61 HB3 SER A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 62 OG SER A 4 15.809 6.986 -1.197 1.00 0.00 O +ATOM 63 HG SER A 4 16.155 6.538 -1.973 1.00 0.00 H +ATOM 64 C SER A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O SER A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT SER A 4 15.666 9.049 0.042 1.00 0.00 O +TER 67 SER A 4 +END diff --git a/4AA-huge/val/VSNK-traj-arrays.npz b/4AA-huge/val/VSNK-traj-arrays.npz new file mode 100644 index 0000000000000000000000000000000000000000..3c52de9692ba961b00cb29408a36e92426b02442 --- /dev/null +++ b/4AA-huge/val/VSNK-traj-arrays.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:70e29af324eed2451c9cc297be43738093832c74ff7988233f87f42a93feccd0 +size 2212730657 diff --git a/4AA-huge/val/VSNK-traj-state0.pdb b/4AA-huge/val/VSNK-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..a892751ec7244a6433c2c31a58799386093263f6 --- /dev/null +++ b/4AA-huge/val/VSNK-traj-state0.pdb @@ -0,0 +1,69 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-13 +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 1.285 0.632 1.00 0.00 H +ATOM 3 H3 VAL A 1 2.783 1.458 -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 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 N ASN A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 31 H ASN A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 32 CA ASN A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 33 HA ASN A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 34 CB ASN A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 35 HB2 ASN A 3 8.688 7.640 1.241 1.00 0.00 H +ATOM 36 HB3 ASN A 3 10.068 6.954 2.131 1.00 0.00 H +ATOM 37 CG ASN A 3 10.445 8.856 1.232 1.00 0.00 C +ATOM 38 OD1 ASN A 3 11.196 9.179 0.315 1.00 0.00 O +ATOM 39 ND2 ASN A 3 10.176 9.656 2.266 1.00 0.00 N +ATOM 40 HD21 ASN A 3 10.599 10.572 2.315 1.00 0.00 H +ATOM 41 HD22 ASN A 3 9.551 9.343 2.994 1.00 0.00 H +ATOM 42 C ASN A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 43 O ASN A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 44 N LYS A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 45 H LYS A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 46 CA LYS A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 47 HA LYS A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 48 CB LYS A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 49 HB2 LYS A 4 14.032 5.933 -1.241 1.00 0.00 H +ATOM 50 HB3 LYS A 4 14.032 7.474 -2.131 1.00 0.00 H +ATOM 51 CG LYS A 4 15.904 6.987 -1.195 1.00 0.00 C +ATOM 52 HG2 LYS A 4 16.253 8.020 -1.186 1.00 0.00 H +ATOM 53 HG3 LYS A 4 16.253 6.479 -0.296 1.00 0.00 H +ATOM 54 CD LYS A 4 16.453 6.276 -2.427 1.00 0.00 C +ATOM 55 HD2 LYS A 4 16.105 5.243 -2.436 1.00 0.00 H +ATOM 56 HD3 LYS A 4 16.105 6.785 -3.326 1.00 0.00 H +ATOM 57 CE LYS A 4 17.978 6.298 -2.389 1.00 0.00 C +ATOM 58 HE2 LYS A 4 18.327 7.330 -2.380 1.00 0.00 H +ATOM 59 HE3 LYS A 4 18.327 5.789 -1.491 1.00 0.00 H +ATOM 60 NZ LYS A 4 18.507 5.612 -3.577 1.00 0.00 N +ATOM 61 HZ1 LYS A 4 18.184 6.084 -4.410 1.00 0.00 H +ATOM 62 HZ2 LYS A 4 19.517 5.626 -3.552 1.00 0.00 H +ATOM 63 HZ3 LYS A 4 18.184 4.655 -3.585 1.00 0.00 H +ATOM 64 C LYS A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 65 O LYS A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 66 OXT LYS A 4 15.666 9.055 0.049 1.00 0.00 O +TER 67 LYS A 4 +END diff --git a/4AA-huge/val/WDTT-traj-state0.pdb b/4AA-huge/val/WDTT-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..c21b1167a305b297b5e7416871969889e7acad7a --- /dev/null +++ b/4AA-huge/val/WDTT-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-09 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.632 1.432 -0.979 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.502 1.305 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 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 N THR A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 40 H THR A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 41 CA THR A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 42 HA THR A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 43 CB THR A 3 9.768 7.492 1.232 1.00 0.00 C +ATOM 44 HB THR A 3 10.266 8.462 1.206 1.00 0.00 H +ATOM 45 CG2 THR A 3 8.257 7.698 1.244 1.00 0.00 C +ATOM 46 HG21 THR A 3 7.758 6.729 1.271 1.00 0.00 H +ATOM 47 HG22 THR A 3 7.975 8.276 2.125 1.00 0.00 H +ATOM 48 HG23 THR A 3 7.956 8.236 0.346 1.00 0.00 H +ATOM 49 OG1 THR A 3 10.163 6.786 2.411 1.00 0.00 O +ATOM 50 HG1 THR A 3 9.915 7.295 3.187 1.00 0.00 H +ATOM 51 C THR A 3 11.677 6.544 0.000 1.00 0.00 C +ATOM 52 O THR A 3 12.200 5.432 0.000 1.00 0.00 O +ATOM 53 N THR A 4 12.382 7.677 0.000 1.00 0.00 N +ATOM 54 H THR A 4 11.906 8.568 0.000 1.00 0.00 H +ATOM 55 CA THR A 4 13.831 7.677 0.000 1.00 0.00 C +ATOM 56 HA THR A 4 14.195 7.163 0.890 1.00 0.00 H +ATOM 57 CB THR A 4 14.380 6.966 -1.232 1.00 0.00 C +ATOM 58 HB THR A 4 15.470 6.981 -1.206 1.00 0.00 H +ATOM 59 CG2 THR A 4 13.892 5.521 -1.244 1.00 0.00 C +ATOM 60 HG21 THR A 4 12.803 5.505 -1.271 1.00 0.00 H +ATOM 61 HG22 THR A 4 14.284 5.012 -2.125 1.00 0.00 H +ATOM 62 HG23 THR A 4 14.241 5.012 -0.346 1.00 0.00 H +ATOM 63 OG1 THR A 4 13.923 7.633 -2.411 1.00 0.00 O +ATOM 64 HG1 THR A 4 14.268 7.185 -3.187 1.00 0.00 H +ATOM 65 C THR A 4 14.379 9.097 0.000 1.00 0.00 C +ATOM 66 O THR A 4 13.616 10.060 0.000 1.00 0.00 O +ATOM 67 OXT THR A 4 15.667 9.039 0.037 1.00 0.00 O +TER 68 THR A 4 +END diff --git a/4AA-huge/val/WGLN-traj-state0.pdb b/4AA-huge/val/WGLN-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..134015d6456a621600c3e775e915db1f154ae5d2 --- /dev/null +++ b/4AA-huge/val/WGLN-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +ATOM 1 N TRP A 1 3.326 1.548 0.000 1.00 0.00 N +ATOM 2 H2 TRP A 1 2.642 1.431 -0.985 1.00 0.00 H +ATOM 3 H3 TRP A 1 2.499 1.304 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 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 N LEU A 3 9.498 5.409 0.000 1.00 0.00 N +ATOM 35 H LEU A 3 10.094 4.594 0.000 1.00 0.00 H +ATOM 36 CA LEU A 3 10.126 6.715 0.000 1.00 0.00 C +ATOM 37 HA LEU A 3 9.821 7.266 -0.890 1.00 0.00 H +ATOM 38 CB LEU A 3 9.723 7.518 1.232 1.00 0.00 C +ATOM 39 HB2 LEU A 3 8.641 7.652 1.241 1.00 0.00 H +ATOM 40 HB3 LEU A 3 10.030 6.984 2.131 1.00 0.00 H +ATOM 41 CG LEU A 3 10.404 8.882 1.195 1.00 0.00 C +ATOM 42 HG LEU A 3 11.486 8.749 1.186 1.00 0.00 H +ATOM 43 CD1 LEU A 3 9.974 9.630 -0.063 1.00 0.00 C +ATOM 44 HD11 LEU A 3 8.892 9.764 -0.055 1.00 0.00 H +ATOM 45 HD12 LEU A 3 10.460 10.606 -0.090 1.00 0.00 H +ATOM 46 HD13 LEU A 3 10.262 9.057 -0.944 1.00 0.00 H +ATOM 47 CD2 LEU A 3 10.001 9.686 2.427 1.00 0.00 C +ATOM 48 HD21 LEU A 3 10.308 9.151 3.326 1.00 0.00 H +ATOM 49 HD22 LEU A 3 10.487 10.661 2.400 1.00 0.00 H +ATOM 50 HD23 LEU A 3 8.919 9.820 2.436 1.00 0.00 H +ATOM 51 C LEU A 3 11.643 6.593 0.000 1.00 0.00 C +ATOM 52 O LEU A 3 12.180 5.487 0.000 1.00 0.00 O +ATOM 53 N ASN A 4 12.335 7.735 0.000 1.00 0.00 N +ATOM 54 H ASN A 4 11.848 8.620 0.000 1.00 0.00 H +ATOM 55 CA ASN A 4 13.784 7.753 0.000 1.00 0.00 C +ATOM 56 HA ASN A 4 14.154 7.243 0.890 1.00 0.00 H +ATOM 57 CB ASN A 4 14.341 7.048 -1.232 1.00 0.00 C +ATOM 58 HB2 ASN A 4 14.006 6.011 -1.241 1.00 0.00 H +ATOM 59 HB3 ASN A 4 13.987 7.552 -2.131 1.00 0.00 H +ATOM 60 CG ASN A 4 15.863 7.067 -1.232 1.00 0.00 C +ATOM 61 OD1 ASN A 4 16.480 7.604 -0.315 1.00 0.00 O +ATOM 62 ND2 ASN A 4 16.468 6.477 -2.266 1.00 0.00 N +ATOM 63 HD21 ASN A 4 17.477 6.461 -2.315 1.00 0.00 H +ATOM 64 HD22 ASN A 4 15.914 6.050 -2.994 1.00 0.00 H +ATOM 65 C ASN A 4 14.314 9.179 0.000 1.00 0.00 C +ATOM 66 O ASN A 4 13.539 10.133 0.000 1.00 0.00 O +ATOM 67 OXT ASN A 4 15.599 9.166 0.061 1.00 0.00 O +TER 68 ASN A 4 +END diff --git a/4AA-huge/val/YFGV-traj-state0.pdb b/4AA-huge/val/YFGV-traj-state0.pdb new file mode 100644 index 0000000000000000000000000000000000000000..5147d0468a6b2a008a85f8348a87e68864b966d9 --- /dev/null +++ b/4AA-huge/val/YFGV-traj-state0.pdb @@ -0,0 +1,70 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2023-01-10 +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 1.441 -0.983 1.00 0.00 H +ATOM 3 H3 TYR A 1 2.496 1.306 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 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 N GLY A 3 9.517 5.386 0.000 1.00 0.00 N +ATOM 45 H GLY A 3 10.103 4.564 0.000 1.00 0.00 H +ATOM 46 CA GLY A 3 10.161 6.684 0.000 1.00 0.00 C +ATOM 47 HA2 GLY A 3 9.863 7.239 -0.890 1.00 0.00 H +ATOM 48 HA3 GLY A 3 9.863 7.239 0.890 1.00 0.00 H +ATOM 49 C GLY A 3 11.675 6.525 0.000 1.00 0.00 C +ATOM 50 O GLY A 3 12.184 5.407 0.000 1.00 0.00 O +ATOM 51 N VAL A 4 12.394 7.650 0.000 1.00 0.00 N +ATOM 52 H VAL A 4 11.929 8.547 0.000 1.00 0.00 H +ATOM 53 CA VAL A 4 13.843 7.632 0.000 1.00 0.00 C +ATOM 54 HA VAL A 4 14.200 7.114 0.890 1.00 0.00 H +ATOM 55 CB VAL A 4 14.383 6.914 -1.232 1.00 0.00 C +ATOM 56 HB VAL A 4 14.022 5.886 -1.241 1.00 0.00 H +ATOM 57 CG1 VAL A 4 13.904 7.632 -2.490 1.00 0.00 C +ATOM 58 HG11 VAL A 4 14.265 8.660 -2.481 1.00 0.00 H +ATOM 59 HG12 VAL A 4 14.290 7.119 -3.371 1.00 0.00 H +ATOM 60 HG13 VAL A 4 12.814 7.630 -2.517 1.00 0.00 H +ATOM 61 CG2 VAL A 4 15.908 6.917 -1.195 1.00 0.00 C +ATOM 62 HG21 VAL A 4 16.251 6.404 -0.296 1.00 0.00 H +ATOM 63 HG22 VAL A 4 16.294 6.404 -2.075 1.00 0.00 H +ATOM 64 HG23 VAL A 4 16.269 7.945 -1.186 1.00 0.00 H +ATOM 65 C VAL A 4 14.408 9.045 0.000 1.00 0.00 C +ATOM 66 O VAL A 4 13.657 10.018 0.000 1.00 0.00 O +ATOM 67 OXT VAL A 4 15.695 8.981 0.064 1.00 0.00 O +TER 68 VAL A 4 +END