Fix folder typo: probiotic10 -> prebiotic10
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- .gitattributes +2 -0
- soup/prebiotic10/high/checkpoints/posttrain/model_ep0000.weights.h5 +3 -0
- soup/prebiotic10/high/checkpoints/posttrain/model_ep0010.weights.h5 +3 -0
- soup/prebiotic10/high/checkpoints/posttrain/model_ep0014.weights.h5 +3 -0
- soup/prebiotic10/high/checkpoints/posttrain/sac_ep0000_actor.weights.h5 +3 -0
- soup/prebiotic10/high/checkpoints/posttrain/sac_ep0000_critic.weights.h5 +3 -0
- soup/prebiotic10/high/checkpoints/posttrain/sac_ep0000_critic_target.weights.h5 +3 -0
- soup/prebiotic10/high/checkpoints/posttrain/sac_ep0000_log_alpha.npy +3 -0
- soup/prebiotic10/high/checkpoints/posttrain/sac_ep0010_actor.weights.h5 +3 -0
- soup/prebiotic10/high/checkpoints/posttrain/sac_ep0010_critic.weights.h5 +3 -0
- soup/prebiotic10/high/checkpoints/posttrain/sac_ep0010_critic_target.weights.h5 +3 -0
- soup/prebiotic10/high/checkpoints/posttrain/sac_ep0010_log_alpha.npy +3 -0
- soup/prebiotic10/high/checkpoints/posttrain/sac_ep0014_actor.weights.h5 +3 -0
- soup/prebiotic10/high/checkpoints/posttrain/sac_ep0014_critic.weights.h5 +3 -0
- soup/prebiotic10/high/checkpoints/posttrain/sac_ep0014_critic_target.weights.h5 +3 -0
- soup/prebiotic10/high/checkpoints/posttrain/sac_ep0014_log_alpha.npy +3 -0
- soup/prebiotic10/high/denovo107_s20.cif +621 -0
- soup/prebiotic10/high/denovo133_s20.cif +564 -0
- soup/prebiotic10/high/denovo135_s20.cif +549 -0
- soup/prebiotic10/high/denovo155_s20.cif +585 -0
- soup/prebiotic10/high/posttrain_soup.yaml +109 -0
- soup/prebiotic10/high/pseudo.tfrecord +3 -0
- soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo133_s20_ep000_0_20.npz +3 -0
- soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo133_s20_ep001_0_20.npz +3 -0
- soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo133_s20_ep003_0_20.npz +3 -0
- soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo133_s20_ep007_0_20.npz +3 -0
- soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo133_s20_ep007_1_20.npz +3 -0
- soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo135_s20_ep000_0_20.npz +3 -0
- soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo155_s20_ep000_0_20.npz +3 -0
- soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo155_s20_ep000_1_20.npz +3 -0
- soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo155_s20_ep000_2_20.npz +3 -0
- soup/prebiotic10/high/runs/posttrain/coverage.csv +33 -0
- soup/prebiotic10/high/runs/posttrain/explosive_blacklist.csv +20 -0
- soup/prebiotic10/high/runs/posttrain/metrics.csv +49 -0
- soup/prebiotic10/high/runs/posttrain/pathb_candidates.csv +10 -0
- soup/prebiotic10/high/runs/posttrain/pathb_candidates_failures.csv +70 -0
- soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787412177.h17r2n04.1242.0.v2 +3 -0
- soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787418059.h17r2n04.15788.0.v2 +3 -0
- soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787428232.h17r2n04.28881.0.v2 +3 -0
- soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787434599.h17r2n04.13940.0.v2 +3 -0
- soup/prebiotic10/high/runs/posttrain/train.log +307 -0
- soup/prebiotic10/low/checkpoints/posttrain/model_ep0000.weights.h5 +3 -0
- soup/prebiotic10/low/checkpoints/posttrain/model_ep0010.weights.h5 +3 -0
- soup/prebiotic10/low/checkpoints/posttrain/model_ep0014.weights.h5 +3 -0
- soup/prebiotic10/low/checkpoints/posttrain/sac_ep0000_actor.weights.h5 +3 -0
- soup/prebiotic10/low/checkpoints/posttrain/sac_ep0000_critic.weights.h5 +3 -0
- soup/prebiotic10/low/checkpoints/posttrain/sac_ep0000_critic_target.weights.h5 +3 -0
- soup/prebiotic10/low/checkpoints/posttrain/sac_ep0000_log_alpha.npy +3 -0
- soup/prebiotic10/low/checkpoints/posttrain/sac_ep0010_actor.weights.h5 +3 -0
- soup/prebiotic10/low/checkpoints/posttrain/sac_ep0010_critic.weights.h5 +3 -0
.gitattributes
CHANGED
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@@ -55,3 +55,5 @@ soup/full20/high/pseudo.tfrecord filter=lfs diff=lfs merge=lfs -text
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soup/full20/low/pseudo.tfrecord filter=lfs diff=lfs merge=lfs -text
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soup/probiotic10/high/pseudo.tfrecord filter=lfs diff=lfs merge=lfs -text
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soup/probiotic10/low/pseudo.tfrecord filter=lfs diff=lfs merge=lfs -text
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soup/full20/low/pseudo.tfrecord filter=lfs diff=lfs merge=lfs -text
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soup/probiotic10/high/pseudo.tfrecord filter=lfs diff=lfs merge=lfs -text
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soup/probiotic10/low/pseudo.tfrecord filter=lfs diff=lfs merge=lfs -text
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soup/prebiotic10/high/pseudo.tfrecord filter=lfs diff=lfs merge=lfs -text
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soup/prebiotic10/low/pseudo.tfrecord filter=lfs diff=lfs merge=lfs -text
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soup/prebiotic10/high/checkpoints/posttrain/model_ep0000.weights.h5
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soup/prebiotic10/high/checkpoints/posttrain/model_ep0010.weights.h5
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soup/prebiotic10/high/checkpoints/posttrain/model_ep0014.weights.h5
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soup/prebiotic10/high/checkpoints/posttrain/sac_ep0000_actor.weights.h5
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soup/prebiotic10/high/checkpoints/posttrain/sac_ep0000_critic.weights.h5
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soup/prebiotic10/high/checkpoints/posttrain/sac_ep0000_critic_target.weights.h5
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soup/prebiotic10/high/checkpoints/posttrain/sac_ep0000_log_alpha.npy
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soup/prebiotic10/high/checkpoints/posttrain/sac_ep0010_actor.weights.h5
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soup/prebiotic10/high/checkpoints/posttrain/sac_ep0010_critic.weights.h5
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soup/prebiotic10/high/checkpoints/posttrain/sac_ep0010_critic_target.weights.h5
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soup/prebiotic10/high/checkpoints/posttrain/sac_ep0010_log_alpha.npy
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size 132
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soup/prebiotic10/high/checkpoints/posttrain/sac_ep0014_actor.weights.h5
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soup/prebiotic10/high/checkpoints/posttrain/sac_ep0014_critic.weights.h5
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soup/prebiotic10/high/checkpoints/posttrain/sac_ep0014_critic_target.weights.h5
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soup/prebiotic10/high/checkpoints/posttrain/sac_ep0014_log_alpha.npy
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soup/prebiotic10/high/denovo107_s20.cif
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|
| 1 |
+
data_soup
|
| 2 |
+
#
|
| 3 |
+
loop_
|
| 4 |
+
_atom_site.group_PDB
|
| 5 |
+
_atom_site.id
|
| 6 |
+
_atom_site.type_symbol
|
| 7 |
+
_atom_site.label_atom_id
|
| 8 |
+
_atom_site.label_comp_id
|
| 9 |
+
_atom_site.label_asym_id
|
| 10 |
+
_atom_site.label_seq_id
|
| 11 |
+
_atom_site.Cartn_x
|
| 12 |
+
_atom_site.Cartn_y
|
| 13 |
+
_atom_site.Cartn_z
|
| 14 |
+
_atom_site.occupancy
|
| 15 |
+
_atom_site.B_iso_or_equiv
|
| 16 |
+
#
|
| 17 |
+
ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00
|
| 18 |
+
ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00
|
| 19 |
+
ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00
|
| 20 |
+
ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00
|
| 21 |
+
ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00
|
| 22 |
+
ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00
|
| 23 |
+
ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00
|
| 24 |
+
ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00
|
| 25 |
+
ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00
|
| 26 |
+
ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00
|
| 27 |
+
ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00
|
| 28 |
+
ATOM 12 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00
|
| 29 |
+
ATOM 13 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00
|
| 30 |
+
ATOM 14 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00
|
| 31 |
+
ATOM 15 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00
|
| 32 |
+
ATOM 16 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00
|
| 33 |
+
ATOM 17 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00
|
| 34 |
+
ATOM 18 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00
|
| 35 |
+
ATOM 19 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00
|
| 36 |
+
ATOM 20 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00
|
| 37 |
+
ATOM 21 N N SER A 3 3.530 4.968 -2.257 1.00 0.00
|
| 38 |
+
ATOM 22 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00
|
| 39 |
+
ATOM 23 C C SER A 3 4.782 6.659 -3.525 1.00 0.00
|
| 40 |
+
ATOM 24 O O SER A 3 5.750 6.987 -4.212 1.00 0.00
|
| 41 |
+
ATOM 25 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00
|
| 42 |
+
ATOM 26 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00
|
| 43 |
+
ATOM 27 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00
|
| 44 |
+
ATOM 28 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00
|
| 45 |
+
ATOM 29 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00
|
| 46 |
+
ATOM 30 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00
|
| 47 |
+
ATOM 31 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00
|
| 48 |
+
ATOM 32 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00
|
| 49 |
+
ATOM 33 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00
|
| 50 |
+
ATOM 34 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00
|
| 51 |
+
ATOM 35 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00
|
| 52 |
+
ATOM 36 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00
|
| 53 |
+
ATOM 37 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00
|
| 54 |
+
ATOM 38 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00
|
| 55 |
+
ATOM 39 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00
|
| 56 |
+
ATOM 40 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00
|
| 57 |
+
ATOM 41 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00
|
| 58 |
+
ATOM 42 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00
|
| 59 |
+
ATOM 43 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00
|
| 60 |
+
ATOM 44 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00
|
| 61 |
+
ATOM 45 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00
|
| 62 |
+
ATOM 46 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00
|
| 63 |
+
ATOM 47 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00
|
| 64 |
+
ATOM 48 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00
|
| 65 |
+
ATOM 49 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00
|
| 66 |
+
ATOM 50 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00
|
| 67 |
+
ATOM 51 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00
|
| 68 |
+
ATOM 52 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00
|
| 69 |
+
ATOM 53 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00
|
| 70 |
+
ATOM 54 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00
|
| 71 |
+
ATOM 55 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00
|
| 72 |
+
ATOM 56 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00
|
| 73 |
+
ATOM 57 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00
|
| 74 |
+
ATOM 58 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00
|
| 75 |
+
ATOM 59 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00
|
| 76 |
+
ATOM 60 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00
|
| 77 |
+
ATOM 61 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00
|
| 78 |
+
ATOM 62 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00
|
| 79 |
+
ATOM 63 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00
|
| 80 |
+
ATOM 64 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00
|
| 81 |
+
ATOM 65 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00
|
| 82 |
+
ATOM 66 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00
|
| 83 |
+
ATOM 67 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00
|
| 84 |
+
ATOM 68 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00
|
| 85 |
+
ATOM 69 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00
|
| 86 |
+
ATOM 70 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00
|
| 87 |
+
ATOM 71 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00
|
| 88 |
+
ATOM 72 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00
|
| 89 |
+
ATOM 73 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00
|
| 90 |
+
ATOM 74 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00
|
| 91 |
+
ATOM 75 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00
|
| 92 |
+
ATOM 76 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00
|
| 93 |
+
ATOM 77 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00
|
| 94 |
+
ATOM 78 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00
|
| 95 |
+
ATOM 79 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00
|
| 96 |
+
ATOM 80 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00
|
| 97 |
+
ATOM 81 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00
|
| 98 |
+
ATOM 82 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00
|
| 99 |
+
ATOM 83 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00
|
| 100 |
+
ATOM 84 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00
|
| 101 |
+
ATOM 85 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00
|
| 102 |
+
ATOM 86 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00
|
| 103 |
+
ATOM 87 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00
|
| 104 |
+
ATOM 88 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00
|
| 105 |
+
ATOM 89 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00
|
| 106 |
+
ATOM 90 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00
|
| 107 |
+
ATOM 91 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00
|
| 108 |
+
ATOM 92 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00
|
| 109 |
+
ATOM 93 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00
|
| 110 |
+
ATOM 94 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00
|
| 111 |
+
ATOM 95 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00
|
| 112 |
+
ATOM 96 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00
|
| 113 |
+
ATOM 97 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00
|
| 114 |
+
ATOM 98 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00
|
| 115 |
+
ATOM 99 O O PRO A 13 6.393 0.610 1.551 1.00 0.00
|
| 116 |
+
ATOM 100 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00
|
| 117 |
+
ATOM 101 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00
|
| 118 |
+
ATOM 102 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00
|
| 119 |
+
ATOM 103 N N GLU A 14 5.103 0.209 3.209 1.00 0.00
|
| 120 |
+
ATOM 104 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00
|
| 121 |
+
ATOM 105 C C GLU A 14 7.222 1.345 3.715 1.00 0.00
|
| 122 |
+
ATOM 106 O O GLU A 14 8.124 1.632 4.501 1.00 0.00
|
| 123 |
+
ATOM 107 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00
|
| 124 |
+
ATOM 108 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00
|
| 125 |
+
ATOM 109 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00
|
| 126 |
+
ATOM 110 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00
|
| 127 |
+
ATOM 111 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00
|
| 128 |
+
ATOM 112 N N SER A 15 8.201 1.631 4.566 1.00 0.00
|
| 129 |
+
ATOM 113 C CA SER A 15 9.337 2.463 4.185 1.00 0.00
|
| 130 |
+
ATOM 114 C C SER A 15 10.387 2.490 5.288 1.00 0.00
|
| 131 |
+
ATOM 115 O O SER A 15 11.397 3.162 5.082 1.00 0.00
|
| 132 |
+
ATOM 116 C CB SER A 15 8.904 3.909 3.860 1.00 0.00
|
| 133 |
+
ATOM 117 O OG SER A 15 7.843 4.299 4.750 1.00 0.00
|
| 134 |
+
ATOM 118 N N ALA A 16 10.040 3.089 6.423 1.00 0.00
|
| 135 |
+
ATOM 119 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00
|
| 136 |
+
ATOM 120 C C ALA A 16 11.474 1.810 7.954 1.00 0.00
|
| 137 |
+
ATOM 121 O O ALA A 16 12.256 1.762 8.903 1.00 0.00
|
| 138 |
+
ATOM 122 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00
|
| 139 |
+
ATOM 123 N N ARG A 17 10.588 0.965 8.472 1.00 0.00
|
| 140 |
+
ATOM 124 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00
|
| 141 |
+
ATOM 125 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00
|
| 142 |
+
ATOM 126 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00
|
| 143 |
+
ATOM 127 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00
|
| 144 |
+
ATOM 128 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00
|
| 145 |
+
ATOM 129 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00
|
| 146 |
+
ATOM 130 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00
|
| 147 |
+
ATOM 131 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00
|
| 148 |
+
ATOM 132 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00
|
| 149 |
+
ATOM 133 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00
|
| 150 |
+
ATOM 134 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00
|
| 151 |
+
ATOM 135 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00
|
| 152 |
+
ATOM 136 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00
|
| 153 |
+
ATOM 137 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00
|
| 154 |
+
ATOM 138 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00
|
| 155 |
+
ATOM 139 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00
|
| 156 |
+
ATOM 140 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00
|
| 157 |
+
ATOM 141 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00
|
| 158 |
+
ATOM 142 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00
|
| 159 |
+
ATOM 143 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00
|
| 160 |
+
ATOM 144 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00
|
| 161 |
+
ATOM 145 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00
|
| 162 |
+
ATOM 146 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00
|
| 163 |
+
ATOM 147 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00
|
| 164 |
+
ATOM 148 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00
|
| 165 |
+
ATOM 149 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00
|
| 166 |
+
ATOM 150 N N SER A 20 14.564 -5.026 11.591 1.00 0.00
|
| 167 |
+
ATOM 151 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00
|
| 168 |
+
ATOM 152 C C SER A 20 13.492 -6.274 13.416 1.00 0.00
|
| 169 |
+
ATOM 153 O O SER A 20 13.547 -7.096 14.331 1.00 0.00
|
| 170 |
+
ATOM 154 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00
|
| 171 |
+
ATOM 155 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00
|
| 172 |
+
ATOM 156 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00
|
| 173 |
+
ATOM 157 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00
|
| 174 |
+
ATOM 158 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00
|
| 175 |
+
ATOM 159 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00
|
| 176 |
+
ATOM 160 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00
|
| 177 |
+
ATOM 161 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00
|
| 178 |
+
ATOM 162 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00
|
| 179 |
+
ATOM 163 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00
|
| 180 |
+
ATOM 164 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00
|
| 181 |
+
ATOM 165 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00
|
| 182 |
+
ATOM 166 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00
|
| 183 |
+
ATOM 167 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00
|
| 184 |
+
ATOM 168 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00
|
| 185 |
+
ATOM 169 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00
|
| 186 |
+
ATOM 170 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00
|
| 187 |
+
ATOM 171 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00
|
| 188 |
+
ATOM 172 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00
|
| 189 |
+
ATOM 173 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00
|
| 190 |
+
ATOM 174 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00
|
| 191 |
+
ATOM 175 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00
|
| 192 |
+
ATOM 176 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00
|
| 193 |
+
ATOM 177 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00
|
| 194 |
+
ATOM 178 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00
|
| 195 |
+
ATOM 179 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00
|
| 196 |
+
ATOM 180 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00
|
| 197 |
+
ATOM 181 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00
|
| 198 |
+
ATOM 182 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00
|
| 199 |
+
ATOM 183 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00
|
| 200 |
+
ATOM 184 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00
|
| 201 |
+
ATOM 185 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00
|
| 202 |
+
ATOM 186 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00
|
| 203 |
+
ATOM 187 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00
|
| 204 |
+
ATOM 188 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00
|
| 205 |
+
ATOM 189 N N SER A 25 5.242 -11.942 16.361 1.00 0.00
|
| 206 |
+
ATOM 190 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00
|
| 207 |
+
ATOM 191 C C SER A 25 5.572 -14.285 17.026 1.00 0.00
|
| 208 |
+
ATOM 192 O O SER A 25 5.628 -15.156 17.894 1.00 0.00
|
| 209 |
+
ATOM 193 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00
|
| 210 |
+
ATOM 194 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00
|
| 211 |
+
ATOM 195 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00
|
| 212 |
+
ATOM 196 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00
|
| 213 |
+
ATOM 197 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00
|
| 214 |
+
ATOM 198 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00
|
| 215 |
+
ATOM 199 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00
|
| 216 |
+
ATOM 200 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00
|
| 217 |
+
ATOM 201 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00
|
| 218 |
+
ATOM 202 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00
|
| 219 |
+
ATOM 203 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00
|
| 220 |
+
ATOM 204 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00
|
| 221 |
+
ATOM 205 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00
|
| 222 |
+
ATOM 206 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00
|
| 223 |
+
ATOM 207 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00
|
| 224 |
+
ATOM 208 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00
|
| 225 |
+
ATOM 209 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00
|
| 226 |
+
ATOM 210 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00
|
| 227 |
+
ATOM 211 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00
|
| 228 |
+
ATOM 212 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00
|
| 229 |
+
ATOM 213 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00
|
| 230 |
+
ATOM 214 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00
|
| 231 |
+
ATOM 215 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00
|
| 232 |
+
ATOM 216 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00
|
| 233 |
+
ATOM 217 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00
|
| 234 |
+
ATOM 218 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00
|
| 235 |
+
ATOM 219 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00
|
| 236 |
+
ATOM 220 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00
|
| 237 |
+
ATOM 221 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00
|
| 238 |
+
ATOM 222 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00
|
| 239 |
+
ATOM 223 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00
|
| 240 |
+
ATOM 224 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00
|
| 241 |
+
ATOM 225 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00
|
| 242 |
+
ATOM 226 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00
|
| 243 |
+
ATOM 227 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00
|
| 244 |
+
ATOM 228 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00
|
| 245 |
+
ATOM 229 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00
|
| 246 |
+
ATOM 230 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00
|
| 247 |
+
ATOM 231 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00
|
| 248 |
+
ATOM 232 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00
|
| 249 |
+
ATOM 233 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00
|
| 250 |
+
ATOM 234 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00
|
| 251 |
+
ATOM 235 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00
|
| 252 |
+
ATOM 236 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00
|
| 253 |
+
ATOM 237 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00
|
| 254 |
+
ATOM 238 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00
|
| 255 |
+
ATOM 239 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00
|
| 256 |
+
ATOM 240 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00
|
| 257 |
+
ATOM 241 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00
|
| 258 |
+
ATOM 242 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00
|
| 259 |
+
ATOM 243 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00
|
| 260 |
+
ATOM 244 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00
|
| 261 |
+
ATOM 245 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00
|
| 262 |
+
ATOM 246 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00
|
| 263 |
+
ATOM 247 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00
|
| 264 |
+
ATOM 248 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00
|
| 265 |
+
ATOM 249 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00
|
| 266 |
+
ATOM 250 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00
|
| 267 |
+
ATOM 251 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00
|
| 268 |
+
ATOM 252 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00
|
| 269 |
+
ATOM 253 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00
|
| 270 |
+
ATOM 254 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00
|
| 271 |
+
ATOM 255 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00
|
| 272 |
+
ATOM 256 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00
|
| 273 |
+
ATOM 257 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00
|
| 274 |
+
ATOM 258 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00
|
| 275 |
+
ATOM 259 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00
|
| 276 |
+
ATOM 260 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00
|
| 277 |
+
ATOM 261 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00
|
| 278 |
+
ATOM 262 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00
|
| 279 |
+
ATOM 263 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00
|
| 280 |
+
ATOM 264 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00
|
| 281 |
+
ATOM 265 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00
|
| 282 |
+
ATOM 266 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00
|
| 283 |
+
ATOM 267 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00
|
| 284 |
+
ATOM 268 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00
|
| 285 |
+
ATOM 269 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00
|
| 286 |
+
ATOM 270 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00
|
| 287 |
+
ATOM 271 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00
|
| 288 |
+
ATOM 272 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00
|
| 289 |
+
ATOM 273 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00
|
| 290 |
+
ATOM 274 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00
|
| 291 |
+
ATOM 275 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00
|
| 292 |
+
ATOM 276 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00
|
| 293 |
+
ATOM 277 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00
|
| 294 |
+
ATOM 278 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00
|
| 295 |
+
ATOM 279 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00
|
| 296 |
+
ATOM 280 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00
|
| 297 |
+
ATOM 281 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00
|
| 298 |
+
ATOM 282 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00
|
| 299 |
+
ATOM 283 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00
|
| 300 |
+
ATOM 284 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00
|
| 301 |
+
ATOM 285 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00
|
| 302 |
+
ATOM 286 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00
|
| 303 |
+
ATOM 287 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00
|
| 304 |
+
ATOM 288 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00
|
| 305 |
+
ATOM 289 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00
|
| 306 |
+
ATOM 290 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00
|
| 307 |
+
ATOM 291 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00
|
| 308 |
+
ATOM 292 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00
|
| 309 |
+
ATOM 293 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00
|
| 310 |
+
ATOM 294 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00
|
| 311 |
+
ATOM 295 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00
|
| 312 |
+
ATOM 296 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00
|
| 313 |
+
ATOM 297 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00
|
| 314 |
+
ATOM 298 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00
|
| 315 |
+
ATOM 299 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00
|
| 316 |
+
ATOM 300 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00
|
| 317 |
+
ATOM 301 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00
|
| 318 |
+
ATOM 302 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00
|
| 319 |
+
ATOM 303 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00
|
| 320 |
+
ATOM 304 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00
|
| 321 |
+
ATOM 305 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00
|
| 322 |
+
ATOM 306 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00
|
| 323 |
+
ATOM 307 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00
|
| 324 |
+
ATOM 308 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00
|
| 325 |
+
ATOM 309 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00
|
| 326 |
+
ATOM 310 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00
|
| 327 |
+
ATOM 311 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00
|
| 328 |
+
ATOM 312 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00
|
| 329 |
+
ATOM 313 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00
|
| 330 |
+
ATOM 314 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00
|
| 331 |
+
ATOM 315 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00
|
| 332 |
+
ATOM 316 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00
|
| 333 |
+
ATOM 317 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00
|
| 334 |
+
ATOM 318 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00
|
| 335 |
+
ATOM 319 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00
|
| 336 |
+
ATOM 320 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00
|
| 337 |
+
ATOM 321 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00
|
| 338 |
+
ATOM 322 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00
|
| 339 |
+
ATOM 323 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00
|
| 340 |
+
ATOM 324 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00
|
| 341 |
+
ATOM 325 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00
|
| 342 |
+
ATOM 326 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00
|
| 343 |
+
ATOM 327 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00
|
| 344 |
+
ATOM 328 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00
|
| 345 |
+
ATOM 329 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00
|
| 346 |
+
ATOM 330 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00
|
| 347 |
+
ATOM 331 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00
|
| 348 |
+
ATOM 332 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00
|
| 349 |
+
ATOM 333 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00
|
| 350 |
+
ATOM 334 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00
|
| 351 |
+
ATOM 335 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00
|
| 352 |
+
ATOM 336 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00
|
| 353 |
+
ATOM 337 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00
|
| 354 |
+
ATOM 338 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00
|
| 355 |
+
ATOM 339 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00
|
| 356 |
+
ATOM 340 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00
|
| 357 |
+
ATOM 341 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00
|
| 358 |
+
ATOM 342 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00
|
| 359 |
+
ATOM 343 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00
|
| 360 |
+
ATOM 344 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00
|
| 361 |
+
ATOM 345 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00
|
| 362 |
+
ATOM 346 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00
|
| 363 |
+
ATOM 347 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00
|
| 364 |
+
ATOM 348 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00
|
| 365 |
+
ATOM 349 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00
|
| 366 |
+
ATOM 350 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00
|
| 367 |
+
ATOM 351 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00
|
| 368 |
+
ATOM 352 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00
|
| 369 |
+
ATOM 353 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00
|
| 370 |
+
ATOM 354 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00
|
| 371 |
+
ATOM 355 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00
|
| 372 |
+
ATOM 356 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00
|
| 373 |
+
ATOM 357 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00
|
| 374 |
+
ATOM 358 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00
|
| 375 |
+
ATOM 359 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00
|
| 376 |
+
ATOM 360 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00
|
| 377 |
+
ATOM 361 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00
|
| 378 |
+
ATOM 362 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00
|
| 379 |
+
ATOM 363 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00
|
| 380 |
+
ATOM 364 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00
|
| 381 |
+
ATOM 365 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00
|
| 382 |
+
ATOM 366 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00
|
| 383 |
+
ATOM 367 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00
|
| 384 |
+
ATOM 368 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00
|
| 385 |
+
ATOM 369 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00
|
| 386 |
+
ATOM 370 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00
|
| 387 |
+
ATOM 371 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00
|
| 388 |
+
ATOM 372 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00
|
| 389 |
+
ATOM 373 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00
|
| 390 |
+
ATOM 374 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00
|
| 391 |
+
ATOM 375 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00
|
| 392 |
+
ATOM 376 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00
|
| 393 |
+
ATOM 377 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00
|
| 394 |
+
ATOM 378 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00
|
| 395 |
+
ATOM 379 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00
|
| 396 |
+
ATOM 380 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00
|
| 397 |
+
ATOM 381 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00
|
| 398 |
+
ATOM 382 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00
|
| 399 |
+
ATOM 383 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00
|
| 400 |
+
ATOM 384 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00
|
| 401 |
+
ATOM 385 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00
|
| 402 |
+
ATOM 386 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00
|
| 403 |
+
ATOM 387 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00
|
| 404 |
+
ATOM 388 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00
|
| 405 |
+
ATOM 389 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00
|
| 406 |
+
ATOM 390 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00
|
| 407 |
+
ATOM 391 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00
|
| 408 |
+
ATOM 392 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00
|
| 409 |
+
ATOM 393 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00
|
| 410 |
+
ATOM 394 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00
|
| 411 |
+
ATOM 395 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00
|
| 412 |
+
ATOM 396 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00
|
| 413 |
+
ATOM 397 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00
|
| 414 |
+
ATOM 398 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00
|
| 415 |
+
ATOM 399 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00
|
| 416 |
+
ATOM 400 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00
|
| 417 |
+
ATOM 401 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00
|
| 418 |
+
ATOM 402 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00
|
| 419 |
+
ATOM 403 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00
|
| 420 |
+
ATOM 404 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00
|
| 421 |
+
ATOM 405 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00
|
| 422 |
+
ATOM 406 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00
|
| 423 |
+
ATOM 407 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00
|
| 424 |
+
ATOM 408 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00
|
| 425 |
+
ATOM 409 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00
|
| 426 |
+
ATOM 410 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00
|
| 427 |
+
ATOM 411 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00
|
| 428 |
+
ATOM 412 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00
|
| 429 |
+
ATOM 413 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00
|
| 430 |
+
ATOM 414 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00
|
| 431 |
+
ATOM 415 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00
|
| 432 |
+
ATOM 416 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00
|
| 433 |
+
ATOM 417 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00
|
| 434 |
+
ATOM 418 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00
|
| 435 |
+
ATOM 419 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00
|
| 436 |
+
ATOM 420 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00
|
| 437 |
+
ATOM 421 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00
|
| 438 |
+
ATOM 422 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00
|
| 439 |
+
ATOM 423 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00
|
| 440 |
+
ATOM 424 N N SER A 56 -25.463 1.982 10.741 1.00 0.00
|
| 441 |
+
ATOM 425 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00
|
| 442 |
+
ATOM 426 C C SER A 56 -25.572 1.247 13.083 1.00 0.00
|
| 443 |
+
ATOM 427 O O SER A 56 -25.269 1.391 14.268 1.00 0.00
|
| 444 |
+
ATOM 428 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00
|
| 445 |
+
ATOM 429 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00
|
| 446 |
+
ATOM 430 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00
|
| 447 |
+
ATOM 431 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00
|
| 448 |
+
ATOM 432 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00
|
| 449 |
+
ATOM 433 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00
|
| 450 |
+
ATOM 434 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00
|
| 451 |
+
ATOM 435 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00
|
| 452 |
+
ATOM 436 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00
|
| 453 |
+
ATOM 437 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00
|
| 454 |
+
ATOM 438 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00
|
| 455 |
+
ATOM 439 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00
|
| 456 |
+
ATOM 440 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00
|
| 457 |
+
ATOM 441 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00
|
| 458 |
+
ATOM 442 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00
|
| 459 |
+
ATOM 443 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00
|
| 460 |
+
ATOM 444 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00
|
| 461 |
+
ATOM 445 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00
|
| 462 |
+
ATOM 446 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00
|
| 463 |
+
ATOM 447 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00
|
| 464 |
+
ATOM 448 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00
|
| 465 |
+
ATOM 449 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00
|
| 466 |
+
ATOM 450 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00
|
| 467 |
+
ATOM 451 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00
|
| 468 |
+
ATOM 452 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00
|
| 469 |
+
ATOM 453 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00
|
| 470 |
+
ATOM 454 N N SER A 60 -32.790 5.015 17.041 1.00 0.00
|
| 471 |
+
ATOM 455 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00
|
| 472 |
+
ATOM 456 C C SER A 60 -33.350 7.331 17.639 1.00 0.00
|
| 473 |
+
ATOM 457 O O SER A 60 -33.370 8.533 17.373 1.00 0.00
|
| 474 |
+
ATOM 458 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00
|
| 475 |
+
ATOM 459 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00
|
| 476 |
+
ATOM 460 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00
|
| 477 |
+
ATOM 461 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00
|
| 478 |
+
ATOM 462 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00
|
| 479 |
+
ATOM 463 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00
|
| 480 |
+
ATOM 464 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00
|
| 481 |
+
ATOM 465 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00
|
| 482 |
+
ATOM 466 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00
|
| 483 |
+
ATOM 467 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00
|
| 484 |
+
ATOM 468 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00
|
| 485 |
+
ATOM 469 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00
|
| 486 |
+
ATOM 470 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00
|
| 487 |
+
ATOM 471 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00
|
| 488 |
+
ATOM 472 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00
|
| 489 |
+
ATOM 473 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00
|
| 490 |
+
ATOM 474 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00
|
| 491 |
+
ATOM 475 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00
|
| 492 |
+
ATOM 476 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00
|
| 493 |
+
ATOM 477 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00
|
| 494 |
+
ATOM 478 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00
|
| 495 |
+
ATOM 479 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00
|
| 496 |
+
ATOM 480 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00
|
| 497 |
+
ATOM 481 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00
|
| 498 |
+
ATOM 482 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00
|
| 499 |
+
ATOM 483 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00
|
| 500 |
+
ATOM 484 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00
|
| 501 |
+
ATOM 485 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00
|
| 502 |
+
ATOM 486 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00
|
| 503 |
+
ATOM 487 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00
|
| 504 |
+
ATOM 488 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00
|
| 505 |
+
ATOM 489 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00
|
| 506 |
+
ATOM 490 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00
|
| 507 |
+
ATOM 491 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00
|
| 508 |
+
ATOM 492 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00
|
| 509 |
+
ATOM 493 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00
|
| 510 |
+
ATOM 494 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00
|
| 511 |
+
ATOM 495 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00
|
| 512 |
+
ATOM 496 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00
|
| 513 |
+
ATOM 497 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00
|
| 514 |
+
ATOM 498 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00
|
| 515 |
+
ATOM 499 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00
|
| 516 |
+
ATOM 500 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00
|
| 517 |
+
ATOM 501 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00
|
| 518 |
+
ATOM 502 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00
|
| 519 |
+
ATOM 503 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00
|
| 520 |
+
ATOM 504 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00
|
| 521 |
+
ATOM 505 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00
|
| 522 |
+
ATOM 506 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00
|
| 523 |
+
ATOM 507 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00
|
| 524 |
+
ATOM 508 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00
|
| 525 |
+
ATOM 509 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00
|
| 526 |
+
ATOM 510 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00
|
| 527 |
+
ATOM 511 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00
|
| 528 |
+
ATOM 512 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00
|
| 529 |
+
ATOM 513 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00
|
| 530 |
+
ATOM 514 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00
|
| 531 |
+
ATOM 515 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00
|
| 532 |
+
ATOM 516 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00
|
| 533 |
+
ATOM 517 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00
|
| 534 |
+
ATOM 518 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00
|
| 535 |
+
ATOM 519 N N SER A 69 -23.909 14.356 21.915 1.00 0.00
|
| 536 |
+
ATOM 520 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00
|
| 537 |
+
ATOM 521 C C SER A 69 -23.807 12.104 22.892 1.00 0.00
|
| 538 |
+
ATOM 522 O O SER A 69 -23.177 11.086 23.177 1.00 0.00
|
| 539 |
+
ATOM 523 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00
|
| 540 |
+
ATOM 524 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00
|
| 541 |
+
ATOM 525 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00
|
| 542 |
+
ATOM 526 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00
|
| 543 |
+
ATOM 527 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00
|
| 544 |
+
ATOM 528 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00
|
| 545 |
+
ATOM 529 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00
|
| 546 |
+
ATOM 530 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00
|
| 547 |
+
ATOM 531 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00
|
| 548 |
+
ATOM 532 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00
|
| 549 |
+
ATOM 533 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00
|
| 550 |
+
ATOM 534 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00
|
| 551 |
+
ATOM 535 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00
|
| 552 |
+
ATOM 536 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00
|
| 553 |
+
ATOM 537 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00
|
| 554 |
+
ATOM 538 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00
|
| 555 |
+
ATOM 539 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00
|
| 556 |
+
ATOM 540 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00
|
| 557 |
+
ATOM 541 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00
|
| 558 |
+
ATOM 542 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00
|
| 559 |
+
ATOM 543 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00
|
| 560 |
+
ATOM 544 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00
|
| 561 |
+
ATOM 545 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00
|
| 562 |
+
ATOM 546 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00
|
| 563 |
+
ATOM 547 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00
|
| 564 |
+
ATOM 548 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00
|
| 565 |
+
ATOM 549 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00
|
| 566 |
+
ATOM 550 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00
|
| 567 |
+
ATOM 551 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00
|
| 568 |
+
ATOM 552 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00
|
| 569 |
+
ATOM 553 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00
|
| 570 |
+
ATOM 554 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00
|
| 571 |
+
ATOM 555 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00
|
| 572 |
+
ATOM 556 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00
|
| 573 |
+
ATOM 557 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00
|
| 574 |
+
ATOM 558 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00
|
| 575 |
+
ATOM 559 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00
|
| 576 |
+
ATOM 560 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00
|
| 577 |
+
ATOM 561 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00
|
| 578 |
+
ATOM 562 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00
|
| 579 |
+
ATOM 563 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00
|
| 580 |
+
ATOM 564 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00
|
| 581 |
+
ATOM 565 N N SER A 76 -26.618 7.782 13.148 1.00 0.00
|
| 582 |
+
ATOM 566 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00
|
| 583 |
+
ATOM 567 C C SER A 76 -25.676 9.957 12.499 1.00 0.00
|
| 584 |
+
ATOM 568 O O SER A 76 -25.509 10.848 11.666 1.00 0.00
|
| 585 |
+
ATOM 569 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00
|
| 586 |
+
ATOM 570 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00
|
| 587 |
+
ATOM 571 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00
|
| 588 |
+
ATOM 572 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00
|
| 589 |
+
ATOM 573 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00
|
| 590 |
+
ATOM 574 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00
|
| 591 |
+
ATOM 575 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00
|
| 592 |
+
ATOM 576 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00
|
| 593 |
+
ATOM 577 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00
|
| 594 |
+
ATOM 578 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00
|
| 595 |
+
ATOM 579 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00
|
| 596 |
+
ATOM 580 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00
|
| 597 |
+
ATOM 581 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00
|
| 598 |
+
ATOM 582 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00
|
| 599 |
+
ATOM 583 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00
|
| 600 |
+
ATOM 584 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00
|
| 601 |
+
ATOM 585 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00
|
| 602 |
+
ATOM 586 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00
|
| 603 |
+
ATOM 587 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00
|
| 604 |
+
ATOM 588 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00
|
| 605 |
+
ATOM 589 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00
|
| 606 |
+
ATOM 590 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00
|
| 607 |
+
ATOM 591 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00
|
| 608 |
+
ATOM 592 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00
|
| 609 |
+
ATOM 593 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00
|
| 610 |
+
ATOM 594 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00
|
| 611 |
+
ATOM 595 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00
|
| 612 |
+
ATOM 596 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00
|
| 613 |
+
ATOM 597 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00
|
| 614 |
+
ATOM 598 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00
|
| 615 |
+
ATOM 599 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00
|
| 616 |
+
ATOM 600 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00
|
| 617 |
+
ATOM 601 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00
|
| 618 |
+
ATOM 602 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00
|
| 619 |
+
ATOM 603 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00
|
| 620 |
+
ATOM 604 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00
|
| 621 |
+
ATOM 605 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00
|
soup/prebiotic10/high/denovo133_s20.cif
ADDED
|
@@ -0,0 +1,564 @@
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|
|
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|
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|
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|
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|
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|
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|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
| 1 |
+
data_soup
|
| 2 |
+
#
|
| 3 |
+
loop_
|
| 4 |
+
_atom_site.group_PDB
|
| 5 |
+
_atom_site.id
|
| 6 |
+
_atom_site.type_symbol
|
| 7 |
+
_atom_site.label_atom_id
|
| 8 |
+
_atom_site.label_comp_id
|
| 9 |
+
_atom_site.label_asym_id
|
| 10 |
+
_atom_site.label_seq_id
|
| 11 |
+
_atom_site.Cartn_x
|
| 12 |
+
_atom_site.Cartn_y
|
| 13 |
+
_atom_site.Cartn_z
|
| 14 |
+
_atom_site.occupancy
|
| 15 |
+
_atom_site.B_iso_or_equiv
|
| 16 |
+
#
|
| 17 |
+
ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00
|
| 18 |
+
ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00
|
| 19 |
+
ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00
|
| 20 |
+
ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00
|
| 21 |
+
ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00
|
| 22 |
+
ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00
|
| 23 |
+
ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00
|
| 24 |
+
ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00
|
| 25 |
+
ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00
|
| 26 |
+
ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00
|
| 27 |
+
ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00
|
| 28 |
+
ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00
|
| 29 |
+
ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00
|
| 30 |
+
ATOM 14 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00
|
| 31 |
+
ATOM 15 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00
|
| 32 |
+
ATOM 16 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00
|
| 33 |
+
ATOM 17 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00
|
| 34 |
+
ATOM 18 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00
|
| 35 |
+
ATOM 19 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00
|
| 36 |
+
ATOM 20 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00
|
| 37 |
+
ATOM 21 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00
|
| 38 |
+
ATOM 22 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00
|
| 39 |
+
ATOM 23 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00
|
| 40 |
+
ATOM 24 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00
|
| 41 |
+
ATOM 25 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00
|
| 42 |
+
ATOM 26 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00
|
| 43 |
+
ATOM 27 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00
|
| 44 |
+
ATOM 28 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00
|
| 45 |
+
ATOM 29 N N SER A 5 3.803 7.224 -7.448 1.00 0.00
|
| 46 |
+
ATOM 30 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00
|
| 47 |
+
ATOM 31 C C SER A 5 1.565 6.778 -8.358 1.00 0.00
|
| 48 |
+
ATOM 32 O O SER A 5 0.790 6.703 -9.312 1.00 0.00
|
| 49 |
+
ATOM 33 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00
|
| 50 |
+
ATOM 34 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00
|
| 51 |
+
ATOM 35 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00
|
| 52 |
+
ATOM 36 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00
|
| 53 |
+
ATOM 37 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00
|
| 54 |
+
ATOM 38 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00
|
| 55 |
+
ATOM 39 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00
|
| 56 |
+
ATOM 40 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00
|
| 57 |
+
ATOM 41 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00
|
| 58 |
+
ATOM 42 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00
|
| 59 |
+
ATOM 43 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00
|
| 60 |
+
ATOM 44 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00
|
| 61 |
+
ATOM 45 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00
|
| 62 |
+
ATOM 46 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00
|
| 63 |
+
ATOM 47 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00
|
| 64 |
+
ATOM 48 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00
|
| 65 |
+
ATOM 49 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00
|
| 66 |
+
ATOM 50 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00
|
| 67 |
+
ATOM 51 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00
|
| 68 |
+
ATOM 52 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00
|
| 69 |
+
ATOM 53 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00
|
| 70 |
+
ATOM 54 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00
|
| 71 |
+
ATOM 55 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00
|
| 72 |
+
ATOM 56 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00
|
| 73 |
+
ATOM 57 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00
|
| 74 |
+
ATOM 58 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00
|
| 75 |
+
ATOM 59 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00
|
| 76 |
+
ATOM 60 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00
|
| 77 |
+
ATOM 61 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00
|
| 78 |
+
ATOM 62 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00
|
| 79 |
+
ATOM 63 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00
|
| 80 |
+
ATOM 64 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00
|
| 81 |
+
ATOM 65 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00
|
| 82 |
+
ATOM 66 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00
|
| 83 |
+
ATOM 67 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00
|
| 84 |
+
ATOM 68 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00
|
| 85 |
+
ATOM 69 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00
|
| 86 |
+
ATOM 70 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00
|
| 87 |
+
ATOM 71 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00
|
| 88 |
+
ATOM 72 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00
|
| 89 |
+
ATOM 73 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00
|
| 90 |
+
ATOM 74 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00
|
| 91 |
+
ATOM 75 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00
|
| 92 |
+
ATOM 76 N N SER A 12 1.706 -2.251 3.822 1.00 0.00
|
| 93 |
+
ATOM 77 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00
|
| 94 |
+
ATOM 78 C C SER A 12 3.523 -2.291 2.168 1.00 0.00
|
| 95 |
+
ATOM 79 O O SER A 12 4.138 -2.855 1.263 1.00 0.00
|
| 96 |
+
ATOM 80 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00
|
| 97 |
+
ATOM 81 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00
|
| 98 |
+
ATOM 82 N N THR A 13 3.261 -1.125 1.586 1.00 0.00
|
| 99 |
+
ATOM 83 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00
|
| 100 |
+
ATOM 84 C C THR A 13 5.447 -0.066 1.955 1.00 0.00
|
| 101 |
+
ATOM 85 O O THR A 13 6.393 0.610 1.551 1.00 0.00
|
| 102 |
+
ATOM 86 C CB THR A 13 3.747 1.024 0.428 1.00 0.00
|
| 103 |
+
ATOM 87 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00
|
| 104 |
+
ATOM 88 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00
|
| 105 |
+
ATOM 89 N N ASP A 14 5.103 0.209 3.209 1.00 0.00
|
| 106 |
+
ATOM 90 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00
|
| 107 |
+
ATOM 91 C C ASP A 14 7.222 1.345 3.715 1.00 0.00
|
| 108 |
+
ATOM 92 O O ASP A 14 8.124 1.632 4.501 1.00 0.00
|
| 109 |
+
ATOM 93 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00
|
| 110 |
+
ATOM 94 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00
|
| 111 |
+
ATOM 95 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00
|
| 112 |
+
ATOM 96 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00
|
| 113 |
+
ATOM 97 N N GLY A 15 8.201 1.631 4.566 1.00 0.00
|
| 114 |
+
ATOM 98 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00
|
| 115 |
+
ATOM 99 C C GLY A 15 10.387 2.490 5.288 1.00 0.00
|
| 116 |
+
ATOM 100 O O GLY A 15 11.397 3.162 5.082 1.00 0.00
|
| 117 |
+
ATOM 101 N N ASP A 16 10.040 3.089 6.423 1.00 0.00
|
| 118 |
+
ATOM 102 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00
|
| 119 |
+
ATOM 103 C C ASP A 16 11.474 1.810 7.954 1.00 0.00
|
| 120 |
+
ATOM 104 O O ASP A 16 12.256 1.762 8.903 1.00 0.00
|
| 121 |
+
ATOM 105 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00
|
| 122 |
+
ATOM 106 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00
|
| 123 |
+
ATOM 107 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00
|
| 124 |
+
ATOM 108 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00
|
| 125 |
+
ATOM 109 N N ALA A 17 10.588 0.965 8.472 1.00 0.00
|
| 126 |
+
ATOM 110 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00
|
| 127 |
+
ATOM 111 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00
|
| 128 |
+
ATOM 112 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00
|
| 129 |
+
ATOM 113 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00
|
| 130 |
+
ATOM 114 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00
|
| 131 |
+
ATOM 115 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00
|
| 132 |
+
ATOM 116 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00
|
| 133 |
+
ATOM 117 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00
|
| 134 |
+
ATOM 118 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00
|
| 135 |
+
ATOM 119 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00
|
| 136 |
+
ATOM 120 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00
|
| 137 |
+
ATOM 121 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00
|
| 138 |
+
ATOM 122 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00
|
| 139 |
+
ATOM 123 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00
|
| 140 |
+
ATOM 124 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00
|
| 141 |
+
ATOM 125 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00
|
| 142 |
+
ATOM 126 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00
|
| 143 |
+
ATOM 127 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00
|
| 144 |
+
ATOM 128 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00
|
| 145 |
+
ATOM 129 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00
|
| 146 |
+
ATOM 130 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00
|
| 147 |
+
ATOM 131 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00
|
| 148 |
+
ATOM 132 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00
|
| 149 |
+
ATOM 133 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00
|
| 150 |
+
ATOM 134 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00
|
| 151 |
+
ATOM 135 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00
|
| 152 |
+
ATOM 136 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00
|
| 153 |
+
ATOM 137 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00
|
| 154 |
+
ATOM 138 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00
|
| 155 |
+
ATOM 139 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00
|
| 156 |
+
ATOM 140 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00
|
| 157 |
+
ATOM 141 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00
|
| 158 |
+
ATOM 142 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00
|
| 159 |
+
ATOM 143 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00
|
| 160 |
+
ATOM 144 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00
|
| 161 |
+
ATOM 145 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00
|
| 162 |
+
ATOM 146 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00
|
| 163 |
+
ATOM 147 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00
|
| 164 |
+
ATOM 148 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00
|
| 165 |
+
ATOM 149 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00
|
| 166 |
+
ATOM 150 N N SER A 24 6.861 -9.801 14.494 1.00 0.00
|
| 167 |
+
ATOM 151 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00
|
| 168 |
+
ATOM 152 C C SER A 24 6.155 -11.975 15.396 1.00 0.00
|
| 169 |
+
ATOM 153 O O SER A 24 5.473 -12.997 15.322 1.00 0.00
|
| 170 |
+
ATOM 154 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00
|
| 171 |
+
ATOM 155 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00
|
| 172 |
+
ATOM 156 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00
|
| 173 |
+
ATOM 157 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00
|
| 174 |
+
ATOM 158 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00
|
| 175 |
+
ATOM 159 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00
|
| 176 |
+
ATOM 160 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00
|
| 177 |
+
ATOM 161 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00
|
| 178 |
+
ATOM 162 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00
|
| 179 |
+
ATOM 163 N N THR A 26 6.225 -15.065 17.881 1.00 0.00
|
| 180 |
+
ATOM 164 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00
|
| 181 |
+
ATOM 165 C C THR A 26 5.926 -17.410 18.549 1.00 0.00
|
| 182 |
+
ATOM 166 O O THR A 26 6.144 -18.610 18.381 1.00 0.00
|
| 183 |
+
ATOM 167 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00
|
| 184 |
+
ATOM 168 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00
|
| 185 |
+
ATOM 169 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00
|
| 186 |
+
ATOM 170 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00
|
| 187 |
+
ATOM 171 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00
|
| 188 |
+
ATOM 172 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00
|
| 189 |
+
ATOM 173 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00
|
| 190 |
+
ATOM 174 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00
|
| 191 |
+
ATOM 175 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00
|
| 192 |
+
ATOM 176 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00
|
| 193 |
+
ATOM 177 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00
|
| 194 |
+
ATOM 178 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00
|
| 195 |
+
ATOM 179 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00
|
| 196 |
+
ATOM 180 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00
|
| 197 |
+
ATOM 181 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00
|
| 198 |
+
ATOM 182 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00
|
| 199 |
+
ATOM 183 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00
|
| 200 |
+
ATOM 184 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00
|
| 201 |
+
ATOM 185 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00
|
| 202 |
+
ATOM 186 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00
|
| 203 |
+
ATOM 187 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00
|
| 204 |
+
ATOM 188 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00
|
| 205 |
+
ATOM 189 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00
|
| 206 |
+
ATOM 190 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00
|
| 207 |
+
ATOM 191 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00
|
| 208 |
+
ATOM 192 N N SER A 30 1.342 -21.470 21.597 1.00 0.00
|
| 209 |
+
ATOM 193 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00
|
| 210 |
+
ATOM 194 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00
|
| 211 |
+
ATOM 195 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00
|
| 212 |
+
ATOM 196 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00
|
| 213 |
+
ATOM 197 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00
|
| 214 |
+
ATOM 198 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00
|
| 215 |
+
ATOM 199 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00
|
| 216 |
+
ATOM 200 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00
|
| 217 |
+
ATOM 201 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00
|
| 218 |
+
ATOM 202 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00
|
| 219 |
+
ATOM 203 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00
|
| 220 |
+
ATOM 204 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00
|
| 221 |
+
ATOM 205 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00
|
| 222 |
+
ATOM 206 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00
|
| 223 |
+
ATOM 207 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00
|
| 224 |
+
ATOM 208 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00
|
| 225 |
+
ATOM 209 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00
|
| 226 |
+
ATOM 210 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00
|
| 227 |
+
ATOM 211 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00
|
| 228 |
+
ATOM 212 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00
|
| 229 |
+
ATOM 213 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00
|
| 230 |
+
ATOM 214 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00
|
| 231 |
+
ATOM 215 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00
|
| 232 |
+
ATOM 216 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00
|
| 233 |
+
ATOM 217 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00
|
| 234 |
+
ATOM 218 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00
|
| 235 |
+
ATOM 219 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00
|
| 236 |
+
ATOM 220 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00
|
| 237 |
+
ATOM 221 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00
|
| 238 |
+
ATOM 222 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00
|
| 239 |
+
ATOM 223 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00
|
| 240 |
+
ATOM 224 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00
|
| 241 |
+
ATOM 225 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00
|
| 242 |
+
ATOM 226 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00
|
| 243 |
+
ATOM 227 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00
|
| 244 |
+
ATOM 228 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00
|
| 245 |
+
ATOM 229 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00
|
| 246 |
+
ATOM 230 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00
|
| 247 |
+
ATOM 231 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00
|
| 248 |
+
ATOM 232 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00
|
| 249 |
+
ATOM 233 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00
|
| 250 |
+
ATOM 234 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00
|
| 251 |
+
ATOM 235 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00
|
| 252 |
+
ATOM 236 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00
|
| 253 |
+
ATOM 237 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00
|
| 254 |
+
ATOM 238 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00
|
| 255 |
+
ATOM 239 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00
|
| 256 |
+
ATOM 240 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00
|
| 257 |
+
ATOM 241 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00
|
| 258 |
+
ATOM 242 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00
|
| 259 |
+
ATOM 243 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00
|
| 260 |
+
ATOM 244 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00
|
| 261 |
+
ATOM 245 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00
|
| 262 |
+
ATOM 246 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00
|
| 263 |
+
ATOM 247 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00
|
| 264 |
+
ATOM 248 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00
|
| 265 |
+
ATOM 249 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00
|
| 266 |
+
ATOM 250 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00
|
| 267 |
+
ATOM 251 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00
|
| 268 |
+
ATOM 252 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00
|
| 269 |
+
ATOM 253 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00
|
| 270 |
+
ATOM 254 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00
|
| 271 |
+
ATOM 255 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00
|
| 272 |
+
ATOM 256 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00
|
| 273 |
+
ATOM 257 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00
|
| 274 |
+
ATOM 258 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00
|
| 275 |
+
ATOM 259 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00
|
| 276 |
+
ATOM 260 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00
|
| 277 |
+
ATOM 261 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00
|
| 278 |
+
ATOM 262 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00
|
| 279 |
+
ATOM 263 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00
|
| 280 |
+
ATOM 264 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00
|
| 281 |
+
ATOM 265 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00
|
| 282 |
+
ATOM 266 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00
|
| 283 |
+
ATOM 267 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00
|
| 284 |
+
ATOM 268 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00
|
| 285 |
+
ATOM 269 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00
|
| 286 |
+
ATOM 270 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00
|
| 287 |
+
ATOM 271 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00
|
| 288 |
+
ATOM 272 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00
|
| 289 |
+
ATOM 273 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00
|
| 290 |
+
ATOM 274 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00
|
| 291 |
+
ATOM 275 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00
|
| 292 |
+
ATOM 276 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00
|
| 293 |
+
ATOM 277 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00
|
| 294 |
+
ATOM 278 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00
|
| 295 |
+
ATOM 279 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00
|
| 296 |
+
ATOM 280 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00
|
| 297 |
+
ATOM 281 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00
|
| 298 |
+
ATOM 282 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00
|
| 299 |
+
ATOM 283 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00
|
| 300 |
+
ATOM 284 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00
|
| 301 |
+
ATOM 285 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00
|
| 302 |
+
ATOM 286 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00
|
| 303 |
+
ATOM 287 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00
|
| 304 |
+
ATOM 288 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00
|
| 305 |
+
ATOM 289 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00
|
| 306 |
+
ATOM 290 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00
|
| 307 |
+
ATOM 291 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00
|
| 308 |
+
ATOM 292 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00
|
| 309 |
+
ATOM 293 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00
|
| 310 |
+
ATOM 294 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00
|
| 311 |
+
ATOM 295 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00
|
| 312 |
+
ATOM 296 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00
|
| 313 |
+
ATOM 297 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00
|
| 314 |
+
ATOM 298 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00
|
| 315 |
+
ATOM 299 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00
|
| 316 |
+
ATOM 300 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00
|
| 317 |
+
ATOM 301 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00
|
| 318 |
+
ATOM 302 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00
|
| 319 |
+
ATOM 303 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00
|
| 320 |
+
ATOM 304 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00
|
| 321 |
+
ATOM 305 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00
|
| 322 |
+
ATOM 306 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00
|
| 323 |
+
ATOM 307 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00
|
| 324 |
+
ATOM 308 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00
|
| 325 |
+
ATOM 309 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00
|
| 326 |
+
ATOM 310 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00
|
| 327 |
+
ATOM 311 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00
|
| 328 |
+
ATOM 312 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00
|
| 329 |
+
ATOM 313 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00
|
| 330 |
+
ATOM 314 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00
|
| 331 |
+
ATOM 315 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00
|
| 332 |
+
ATOM 316 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00
|
| 333 |
+
ATOM 317 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00
|
| 334 |
+
ATOM 318 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00
|
| 335 |
+
ATOM 319 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00
|
| 336 |
+
ATOM 320 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00
|
| 337 |
+
ATOM 321 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00
|
| 338 |
+
ATOM 322 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00
|
| 339 |
+
ATOM 323 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00
|
| 340 |
+
ATOM 324 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00
|
| 341 |
+
ATOM 325 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00
|
| 342 |
+
ATOM 326 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00
|
| 343 |
+
ATOM 327 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00
|
| 344 |
+
ATOM 328 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00
|
| 345 |
+
ATOM 329 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00
|
| 346 |
+
ATOM 330 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00
|
| 347 |
+
ATOM 331 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00
|
| 348 |
+
ATOM 332 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00
|
| 349 |
+
ATOM 333 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00
|
| 350 |
+
ATOM 334 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00
|
| 351 |
+
ATOM 335 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00
|
| 352 |
+
ATOM 336 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00
|
| 353 |
+
ATOM 337 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00
|
| 354 |
+
ATOM 338 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00
|
| 355 |
+
ATOM 339 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00
|
| 356 |
+
ATOM 340 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00
|
| 357 |
+
ATOM 341 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00
|
| 358 |
+
ATOM 342 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00
|
| 359 |
+
ATOM 343 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00
|
| 360 |
+
ATOM 344 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00
|
| 361 |
+
ATOM 345 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00
|
| 362 |
+
ATOM 346 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00
|
| 363 |
+
ATOM 347 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00
|
| 364 |
+
ATOM 348 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00
|
| 365 |
+
ATOM 349 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00
|
| 366 |
+
ATOM 350 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00
|
| 367 |
+
ATOM 351 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00
|
| 368 |
+
ATOM 352 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00
|
| 369 |
+
ATOM 353 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00
|
| 370 |
+
ATOM 354 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00
|
| 371 |
+
ATOM 355 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00
|
| 372 |
+
ATOM 356 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00
|
| 373 |
+
ATOM 357 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00
|
| 374 |
+
ATOM 358 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00
|
| 375 |
+
ATOM 359 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00
|
| 376 |
+
ATOM 360 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00
|
| 377 |
+
ATOM 361 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00
|
| 378 |
+
ATOM 362 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00
|
| 379 |
+
ATOM 363 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00
|
| 380 |
+
ATOM 364 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00
|
| 381 |
+
ATOM 365 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00
|
| 382 |
+
ATOM 366 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00
|
| 383 |
+
ATOM 367 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00
|
| 384 |
+
ATOM 368 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00
|
| 385 |
+
ATOM 369 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00
|
| 386 |
+
ATOM 370 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00
|
| 387 |
+
ATOM 371 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00
|
| 388 |
+
ATOM 372 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00
|
| 389 |
+
ATOM 373 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00
|
| 390 |
+
ATOM 374 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00
|
| 391 |
+
ATOM 375 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00
|
| 392 |
+
ATOM 376 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00
|
| 393 |
+
ATOM 377 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00
|
| 394 |
+
ATOM 378 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00
|
| 395 |
+
ATOM 379 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00
|
| 396 |
+
ATOM 380 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00
|
| 397 |
+
ATOM 381 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00
|
| 398 |
+
ATOM 382 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00
|
| 399 |
+
ATOM 383 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00
|
| 400 |
+
ATOM 384 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00
|
| 401 |
+
ATOM 385 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00
|
| 402 |
+
ATOM 386 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00
|
| 403 |
+
ATOM 387 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00
|
| 404 |
+
ATOM 388 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00
|
| 405 |
+
ATOM 389 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00
|
| 406 |
+
ATOM 390 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00
|
| 407 |
+
ATOM 391 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00
|
| 408 |
+
ATOM 392 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00
|
| 409 |
+
ATOM 393 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00
|
| 410 |
+
ATOM 394 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00
|
| 411 |
+
ATOM 395 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00
|
| 412 |
+
ATOM 396 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00
|
| 413 |
+
ATOM 397 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00
|
| 414 |
+
ATOM 398 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00
|
| 415 |
+
ATOM 399 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00
|
| 416 |
+
ATOM 400 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00
|
| 417 |
+
ATOM 401 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00
|
| 418 |
+
ATOM 402 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00
|
| 419 |
+
ATOM 403 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00
|
| 420 |
+
ATOM 404 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00
|
| 421 |
+
ATOM 405 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00
|
| 422 |
+
ATOM 406 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00
|
| 423 |
+
ATOM 407 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00
|
| 424 |
+
ATOM 408 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00
|
| 425 |
+
ATOM 409 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00
|
| 426 |
+
ATOM 410 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00
|
| 427 |
+
ATOM 411 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00
|
| 428 |
+
ATOM 412 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00
|
| 429 |
+
ATOM 413 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00
|
| 430 |
+
ATOM 414 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00
|
| 431 |
+
ATOM 415 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00
|
| 432 |
+
ATOM 416 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00
|
| 433 |
+
ATOM 417 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00
|
| 434 |
+
ATOM 418 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00
|
| 435 |
+
ATOM 419 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00
|
| 436 |
+
ATOM 420 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00
|
| 437 |
+
ATOM 421 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00
|
| 438 |
+
ATOM 422 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00
|
| 439 |
+
ATOM 423 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00
|
| 440 |
+
ATOM 424 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00
|
| 441 |
+
ATOM 425 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00
|
| 442 |
+
ATOM 426 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00
|
| 443 |
+
ATOM 427 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00
|
| 444 |
+
ATOM 428 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00
|
| 445 |
+
ATOM 429 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00
|
| 446 |
+
ATOM 430 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00
|
| 447 |
+
ATOM 431 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00
|
| 448 |
+
ATOM 432 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00
|
| 449 |
+
ATOM 433 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00
|
| 450 |
+
ATOM 434 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00
|
| 451 |
+
ATOM 435 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00
|
| 452 |
+
ATOM 436 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00
|
| 453 |
+
ATOM 437 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00
|
| 454 |
+
ATOM 438 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00
|
| 455 |
+
ATOM 439 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00
|
| 456 |
+
ATOM 440 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00
|
| 457 |
+
ATOM 441 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00
|
| 458 |
+
ATOM 442 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00
|
| 459 |
+
ATOM 443 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00
|
| 460 |
+
ATOM 444 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00
|
| 461 |
+
ATOM 445 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00
|
| 462 |
+
ATOM 446 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00
|
| 463 |
+
ATOM 447 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00
|
| 464 |
+
ATOM 448 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00
|
| 465 |
+
ATOM 449 N N SER A 69 -23.909 14.356 21.915 1.00 0.00
|
| 466 |
+
ATOM 450 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00
|
| 467 |
+
ATOM 451 C C SER A 69 -23.807 12.104 22.892 1.00 0.00
|
| 468 |
+
ATOM 452 O O SER A 69 -23.177 11.086 23.177 1.00 0.00
|
| 469 |
+
ATOM 453 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00
|
| 470 |
+
ATOM 454 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00
|
| 471 |
+
ATOM 455 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00
|
| 472 |
+
ATOM 456 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00
|
| 473 |
+
ATOM 457 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00
|
| 474 |
+
ATOM 458 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00
|
| 475 |
+
ATOM 459 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00
|
| 476 |
+
ATOM 460 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00
|
| 477 |
+
ATOM 461 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00
|
| 478 |
+
ATOM 462 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00
|
| 479 |
+
ATOM 463 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00
|
| 480 |
+
ATOM 464 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00
|
| 481 |
+
ATOM 465 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00
|
| 482 |
+
ATOM 466 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00
|
| 483 |
+
ATOM 467 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00
|
| 484 |
+
ATOM 468 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00
|
| 485 |
+
ATOM 469 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00
|
| 486 |
+
ATOM 470 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00
|
| 487 |
+
ATOM 471 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00
|
| 488 |
+
ATOM 472 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00
|
| 489 |
+
ATOM 473 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00
|
| 490 |
+
ATOM 474 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00
|
| 491 |
+
ATOM 475 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00
|
| 492 |
+
ATOM 476 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00
|
| 493 |
+
ATOM 477 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00
|
| 494 |
+
ATOM 478 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00
|
| 495 |
+
ATOM 479 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00
|
| 496 |
+
ATOM 480 N N SER A 73 -28.526 7.894 20.880 1.00 0.00
|
| 497 |
+
ATOM 481 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00
|
| 498 |
+
ATOM 482 C C SER A 73 -29.669 6.556 19.164 1.00 0.00
|
| 499 |
+
ATOM 483 O O SER A 73 -30.387 5.609 18.844 1.00 0.00
|
| 500 |
+
ATOM 484 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00
|
| 501 |
+
ATOM 485 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00
|
| 502 |
+
ATOM 486 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00
|
| 503 |
+
ATOM 487 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00
|
| 504 |
+
ATOM 488 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00
|
| 505 |
+
ATOM 489 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00
|
| 506 |
+
ATOM 490 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00
|
| 507 |
+
ATOM 491 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00
|
| 508 |
+
ATOM 492 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00
|
| 509 |
+
ATOM 493 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00
|
| 510 |
+
ATOM 494 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00
|
| 511 |
+
ATOM 495 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00
|
| 512 |
+
ATOM 496 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00
|
| 513 |
+
ATOM 497 N N THR A 75 -27.544 5.987 14.981 1.00 0.00
|
| 514 |
+
ATOM 498 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00
|
| 515 |
+
ATOM 499 C C THR A 75 -26.150 6.543 13.035 1.00 0.00
|
| 516 |
+
ATOM 500 O O THR A 75 -25.162 6.340 12.330 1.00 0.00
|
| 517 |
+
ATOM 501 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00
|
| 518 |
+
ATOM 502 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00
|
| 519 |
+
ATOM 503 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00
|
| 520 |
+
ATOM 504 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00
|
| 521 |
+
ATOM 505 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00
|
| 522 |
+
ATOM 506 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00
|
| 523 |
+
ATOM 507 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00
|
| 524 |
+
ATOM 508 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00
|
| 525 |
+
ATOM 509 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00
|
| 526 |
+
ATOM 510 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00
|
| 527 |
+
ATOM 511 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00
|
| 528 |
+
ATOM 512 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00
|
| 529 |
+
ATOM 513 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00
|
| 530 |
+
ATOM 514 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00
|
| 531 |
+
ATOM 515 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00
|
| 532 |
+
ATOM 516 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00
|
| 533 |
+
ATOM 517 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00
|
| 534 |
+
ATOM 518 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00
|
| 535 |
+
ATOM 519 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00
|
| 536 |
+
ATOM 520 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00
|
| 537 |
+
ATOM 521 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00
|
| 538 |
+
ATOM 522 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00
|
| 539 |
+
ATOM 523 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00
|
| 540 |
+
ATOM 524 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00
|
| 541 |
+
ATOM 525 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00
|
| 542 |
+
ATOM 526 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00
|
| 543 |
+
ATOM 527 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00
|
| 544 |
+
ATOM 528 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00
|
| 545 |
+
ATOM 529 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00
|
| 546 |
+
ATOM 530 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00
|
| 547 |
+
ATOM 531 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00
|
| 548 |
+
ATOM 532 N N SER A 79 -21.550 11.022 14.977 1.00 0.00
|
| 549 |
+
ATOM 533 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00
|
| 550 |
+
ATOM 534 C C SER A 79 -20.370 10.689 17.106 1.00 0.00
|
| 551 |
+
ATOM 535 O O SER A 79 -20.384 10.474 18.318 1.00 0.00
|
| 552 |
+
ATOM 536 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00
|
| 553 |
+
ATOM 537 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00
|
| 554 |
+
ATOM 538 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00
|
| 555 |
+
ATOM 539 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00
|
| 556 |
+
ATOM 540 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00
|
| 557 |
+
ATOM 541 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00
|
| 558 |
+
ATOM 542 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00
|
| 559 |
+
ATOM 543 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00
|
| 560 |
+
ATOM 544 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00
|
| 561 |
+
ATOM 545 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00
|
| 562 |
+
ATOM 546 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00
|
| 563 |
+
ATOM 547 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00
|
| 564 |
+
ATOM 548 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00
|
soup/prebiotic10/high/denovo135_s20.cif
ADDED
|
@@ -0,0 +1,549 @@
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|
| 1 |
+
data_soup
|
| 2 |
+
#
|
| 3 |
+
loop_
|
| 4 |
+
_atom_site.group_PDB
|
| 5 |
+
_atom_site.id
|
| 6 |
+
_atom_site.type_symbol
|
| 7 |
+
_atom_site.label_atom_id
|
| 8 |
+
_atom_site.label_comp_id
|
| 9 |
+
_atom_site.label_asym_id
|
| 10 |
+
_atom_site.label_seq_id
|
| 11 |
+
_atom_site.Cartn_x
|
| 12 |
+
_atom_site.Cartn_y
|
| 13 |
+
_atom_site.Cartn_z
|
| 14 |
+
_atom_site.occupancy
|
| 15 |
+
_atom_site.B_iso_or_equiv
|
| 16 |
+
#
|
| 17 |
+
ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00
|
| 18 |
+
ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00
|
| 19 |
+
ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00
|
| 20 |
+
ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00
|
| 21 |
+
ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00
|
| 22 |
+
ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00
|
| 23 |
+
ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00
|
| 24 |
+
ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00
|
| 25 |
+
ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00
|
| 26 |
+
ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00
|
| 27 |
+
ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00
|
| 28 |
+
ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00
|
| 29 |
+
ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00
|
| 30 |
+
ATOM 14 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00
|
| 31 |
+
ATOM 15 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00
|
| 32 |
+
ATOM 16 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00
|
| 33 |
+
ATOM 17 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00
|
| 34 |
+
ATOM 18 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00
|
| 35 |
+
ATOM 19 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00
|
| 36 |
+
ATOM 20 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00
|
| 37 |
+
ATOM 21 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00
|
| 38 |
+
ATOM 22 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00
|
| 39 |
+
ATOM 23 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00
|
| 40 |
+
ATOM 24 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00
|
| 41 |
+
ATOM 25 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00
|
| 42 |
+
ATOM 26 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00
|
| 43 |
+
ATOM 27 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00
|
| 44 |
+
ATOM 28 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00
|
| 45 |
+
ATOM 29 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00
|
| 46 |
+
ATOM 30 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00
|
| 47 |
+
ATOM 31 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00
|
| 48 |
+
ATOM 32 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00
|
| 49 |
+
ATOM 33 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00
|
| 50 |
+
ATOM 34 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00
|
| 51 |
+
ATOM 35 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00
|
| 52 |
+
ATOM 36 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00
|
| 53 |
+
ATOM 37 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00
|
| 54 |
+
ATOM 38 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00
|
| 55 |
+
ATOM 39 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00
|
| 56 |
+
ATOM 40 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00
|
| 57 |
+
ATOM 41 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00
|
| 58 |
+
ATOM 42 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00
|
| 59 |
+
ATOM 43 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00
|
| 60 |
+
ATOM 44 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00
|
| 61 |
+
ATOM 45 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00
|
| 62 |
+
ATOM 46 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00
|
| 63 |
+
ATOM 47 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00
|
| 64 |
+
ATOM 48 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00
|
| 65 |
+
ATOM 49 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00
|
| 66 |
+
ATOM 50 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00
|
| 67 |
+
ATOM 51 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00
|
| 68 |
+
ATOM 52 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00
|
| 69 |
+
ATOM 53 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00
|
| 70 |
+
ATOM 54 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00
|
| 71 |
+
ATOM 55 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00
|
| 72 |
+
ATOM 56 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00
|
| 73 |
+
ATOM 57 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00
|
| 74 |
+
ATOM 58 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00
|
| 75 |
+
ATOM 59 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00
|
| 76 |
+
ATOM 60 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00
|
| 77 |
+
ATOM 61 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00
|
| 78 |
+
ATOM 62 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00
|
| 79 |
+
ATOM 63 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00
|
| 80 |
+
ATOM 64 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00
|
| 81 |
+
ATOM 65 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00
|
| 82 |
+
ATOM 66 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00
|
| 83 |
+
ATOM 67 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00
|
| 84 |
+
ATOM 68 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00
|
| 85 |
+
ATOM 69 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00
|
| 86 |
+
ATOM 70 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00
|
| 87 |
+
ATOM 71 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00
|
| 88 |
+
ATOM 72 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00
|
| 89 |
+
ATOM 73 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00
|
| 90 |
+
ATOM 74 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00
|
| 91 |
+
ATOM 75 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00
|
| 92 |
+
ATOM 76 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00
|
| 93 |
+
ATOM 77 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00
|
| 94 |
+
ATOM 78 O O PRO A 13 6.393 0.610 1.551 1.00 0.00
|
| 95 |
+
ATOM 79 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00
|
| 96 |
+
ATOM 80 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00
|
| 97 |
+
ATOM 81 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00
|
| 98 |
+
ATOM 82 N N GLY A 14 5.103 0.209 3.209 1.00 0.00
|
| 99 |
+
ATOM 83 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00
|
| 100 |
+
ATOM 84 C C GLY A 14 7.222 1.345 3.715 1.00 0.00
|
| 101 |
+
ATOM 85 O O GLY A 14 8.124 1.632 4.501 1.00 0.00
|
| 102 |
+
ATOM 86 N N ASP A 15 8.201 1.631 4.566 1.00 0.00
|
| 103 |
+
ATOM 87 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00
|
| 104 |
+
ATOM 88 C C ASP A 15 10.387 2.490 5.288 1.00 0.00
|
| 105 |
+
ATOM 89 O O ASP A 15 11.397 3.162 5.082 1.00 0.00
|
| 106 |
+
ATOM 90 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00
|
| 107 |
+
ATOM 91 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00
|
| 108 |
+
ATOM 92 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00
|
| 109 |
+
ATOM 93 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00
|
| 110 |
+
ATOM 94 N N THR A 16 10.040 3.089 6.423 1.00 0.00
|
| 111 |
+
ATOM 95 C CA THR A 16 10.952 3.184 7.557 1.00 0.00
|
| 112 |
+
ATOM 96 C C THR A 16 11.474 1.810 7.954 1.00 0.00
|
| 113 |
+
ATOM 97 O O THR A 16 12.256 1.762 8.903 1.00 0.00
|
| 114 |
+
ATOM 98 C CB THR A 16 10.290 3.895 8.765 1.00 0.00
|
| 115 |
+
ATOM 99 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00
|
| 116 |
+
ATOM 100 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00
|
| 117 |
+
ATOM 101 N N THR A 17 10.588 0.965 8.472 1.00 0.00
|
| 118 |
+
ATOM 102 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00
|
| 119 |
+
ATOM 103 C C THR A 17 12.316 -0.383 9.583 1.00 0.00
|
| 120 |
+
ATOM 104 O O THR A 17 12.737 -1.468 9.985 1.00 0.00
|
| 121 |
+
ATOM 105 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00
|
| 122 |
+
ATOM 106 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00
|
| 123 |
+
ATOM 107 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00
|
| 124 |
+
ATOM 108 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00
|
| 125 |
+
ATOM 109 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00
|
| 126 |
+
ATOM 110 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00
|
| 127 |
+
ATOM 111 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00
|
| 128 |
+
ATOM 112 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00
|
| 129 |
+
ATOM 113 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00
|
| 130 |
+
ATOM 114 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00
|
| 131 |
+
ATOM 115 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00
|
| 132 |
+
ATOM 116 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00
|
| 133 |
+
ATOM 117 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00
|
| 134 |
+
ATOM 118 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00
|
| 135 |
+
ATOM 119 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00
|
| 136 |
+
ATOM 120 N N THR A 21 13.630 -6.747 14.650 1.00 0.00
|
| 137 |
+
ATOM 121 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00
|
| 138 |
+
ATOM 122 C C THR A 21 11.472 -7.915 14.774 1.00 0.00
|
| 139 |
+
ATOM 123 O O THR A 21 10.455 -8.228 15.392 1.00 0.00
|
| 140 |
+
ATOM 124 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00
|
| 141 |
+
ATOM 125 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00
|
| 142 |
+
ATOM 126 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00
|
| 143 |
+
ATOM 127 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00
|
| 144 |
+
ATOM 128 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00
|
| 145 |
+
ATOM 129 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00
|
| 146 |
+
ATOM 130 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00
|
| 147 |
+
ATOM 131 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00
|
| 148 |
+
ATOM 132 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00
|
| 149 |
+
ATOM 133 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00
|
| 150 |
+
ATOM 134 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00
|
| 151 |
+
ATOM 135 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00
|
| 152 |
+
ATOM 136 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00
|
| 153 |
+
ATOM 137 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00
|
| 154 |
+
ATOM 138 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00
|
| 155 |
+
ATOM 139 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00
|
| 156 |
+
ATOM 140 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00
|
| 157 |
+
ATOM 141 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00
|
| 158 |
+
ATOM 142 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00
|
| 159 |
+
ATOM 143 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00
|
| 160 |
+
ATOM 144 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00
|
| 161 |
+
ATOM 145 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00
|
| 162 |
+
ATOM 146 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00
|
| 163 |
+
ATOM 147 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00
|
| 164 |
+
ATOM 148 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00
|
| 165 |
+
ATOM 149 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00
|
| 166 |
+
ATOM 150 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00
|
| 167 |
+
ATOM 151 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00
|
| 168 |
+
ATOM 152 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00
|
| 169 |
+
ATOM 153 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00
|
| 170 |
+
ATOM 154 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00
|
| 171 |
+
ATOM 155 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00
|
| 172 |
+
ATOM 156 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00
|
| 173 |
+
ATOM 157 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00
|
| 174 |
+
ATOM 158 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00
|
| 175 |
+
ATOM 159 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00
|
| 176 |
+
ATOM 160 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00
|
| 177 |
+
ATOM 161 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00
|
| 178 |
+
ATOM 162 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00
|
| 179 |
+
ATOM 163 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00
|
| 180 |
+
ATOM 164 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00
|
| 181 |
+
ATOM 165 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00
|
| 182 |
+
ATOM 166 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00
|
| 183 |
+
ATOM 167 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00
|
| 184 |
+
ATOM 168 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00
|
| 185 |
+
ATOM 169 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00
|
| 186 |
+
ATOM 170 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00
|
| 187 |
+
ATOM 171 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00
|
| 188 |
+
ATOM 172 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00
|
| 189 |
+
ATOM 173 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00
|
| 190 |
+
ATOM 174 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00
|
| 191 |
+
ATOM 175 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00
|
| 192 |
+
ATOM 176 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00
|
| 193 |
+
ATOM 177 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00
|
| 194 |
+
ATOM 178 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00
|
| 195 |
+
ATOM 179 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00
|
| 196 |
+
ATOM 180 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00
|
| 197 |
+
ATOM 181 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00
|
| 198 |
+
ATOM 182 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00
|
| 199 |
+
ATOM 183 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00
|
| 200 |
+
ATOM 184 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00
|
| 201 |
+
ATOM 185 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00
|
| 202 |
+
ATOM 186 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00
|
| 203 |
+
ATOM 187 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00
|
| 204 |
+
ATOM 188 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00
|
| 205 |
+
ATOM 189 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00
|
| 206 |
+
ATOM 190 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00
|
| 207 |
+
ATOM 191 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00
|
| 208 |
+
ATOM 192 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00
|
| 209 |
+
ATOM 193 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00
|
| 210 |
+
ATOM 194 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00
|
| 211 |
+
ATOM 195 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00
|
| 212 |
+
ATOM 196 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00
|
| 213 |
+
ATOM 197 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00
|
| 214 |
+
ATOM 198 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00
|
| 215 |
+
ATOM 199 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00
|
| 216 |
+
ATOM 200 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00
|
| 217 |
+
ATOM 201 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00
|
| 218 |
+
ATOM 202 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00
|
| 219 |
+
ATOM 203 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00
|
| 220 |
+
ATOM 204 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00
|
| 221 |
+
ATOM 205 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00
|
| 222 |
+
ATOM 206 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00
|
| 223 |
+
ATOM 207 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00
|
| 224 |
+
ATOM 208 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00
|
| 225 |
+
ATOM 209 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00
|
| 226 |
+
ATOM 210 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00
|
| 227 |
+
ATOM 211 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00
|
| 228 |
+
ATOM 212 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00
|
| 229 |
+
ATOM 213 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00
|
| 230 |
+
ATOM 214 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00
|
| 231 |
+
ATOM 215 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00
|
| 232 |
+
ATOM 216 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00
|
| 233 |
+
ATOM 217 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00
|
| 234 |
+
ATOM 218 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00
|
| 235 |
+
ATOM 219 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00
|
| 236 |
+
ATOM 220 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00
|
| 237 |
+
ATOM 221 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00
|
| 238 |
+
ATOM 222 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00
|
| 239 |
+
ATOM 223 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00
|
| 240 |
+
ATOM 224 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00
|
| 241 |
+
ATOM 225 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00
|
| 242 |
+
ATOM 226 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00
|
| 243 |
+
ATOM 227 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00
|
| 244 |
+
ATOM 228 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00
|
| 245 |
+
ATOM 229 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00
|
| 246 |
+
ATOM 230 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00
|
| 247 |
+
ATOM 231 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00
|
| 248 |
+
ATOM 232 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00
|
| 249 |
+
ATOM 233 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00
|
| 250 |
+
ATOM 234 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00
|
| 251 |
+
ATOM 235 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00
|
| 252 |
+
ATOM 236 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00
|
| 253 |
+
ATOM 237 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00
|
| 254 |
+
ATOM 238 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00
|
| 255 |
+
ATOM 239 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00
|
| 256 |
+
ATOM 240 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00
|
| 257 |
+
ATOM 241 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00
|
| 258 |
+
ATOM 242 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00
|
| 259 |
+
ATOM 243 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00
|
| 260 |
+
ATOM 244 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00
|
| 261 |
+
ATOM 245 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00
|
| 262 |
+
ATOM 246 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00
|
| 263 |
+
ATOM 247 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00
|
| 264 |
+
ATOM 248 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00
|
| 265 |
+
ATOM 249 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00
|
| 266 |
+
ATOM 250 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00
|
| 267 |
+
ATOM 251 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00
|
| 268 |
+
ATOM 252 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00
|
| 269 |
+
ATOM 253 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00
|
| 270 |
+
ATOM 254 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00
|
| 271 |
+
ATOM 255 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00
|
| 272 |
+
ATOM 256 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00
|
| 273 |
+
ATOM 257 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00
|
| 274 |
+
ATOM 258 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00
|
| 275 |
+
ATOM 259 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00
|
| 276 |
+
ATOM 260 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00
|
| 277 |
+
ATOM 261 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00
|
| 278 |
+
ATOM 262 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00
|
| 279 |
+
ATOM 263 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00
|
| 280 |
+
ATOM 264 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00
|
| 281 |
+
ATOM 265 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00
|
| 282 |
+
ATOM 266 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00
|
| 283 |
+
ATOM 267 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00
|
| 284 |
+
ATOM 268 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00
|
| 285 |
+
ATOM 269 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00
|
| 286 |
+
ATOM 270 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00
|
| 287 |
+
ATOM 271 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00
|
| 288 |
+
ATOM 272 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00
|
| 289 |
+
ATOM 273 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00
|
| 290 |
+
ATOM 274 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00
|
| 291 |
+
ATOM 275 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00
|
| 292 |
+
ATOM 276 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00
|
| 293 |
+
ATOM 277 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00
|
| 294 |
+
ATOM 278 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00
|
| 295 |
+
ATOM 279 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00
|
| 296 |
+
ATOM 280 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00
|
| 297 |
+
ATOM 281 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00
|
| 298 |
+
ATOM 282 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00
|
| 299 |
+
ATOM 283 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00
|
| 300 |
+
ATOM 284 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00
|
| 301 |
+
ATOM 285 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00
|
| 302 |
+
ATOM 286 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00
|
| 303 |
+
ATOM 287 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00
|
| 304 |
+
ATOM 288 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00
|
| 305 |
+
ATOM 289 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00
|
| 306 |
+
ATOM 290 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00
|
| 307 |
+
ATOM 291 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00
|
| 308 |
+
ATOM 292 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00
|
| 309 |
+
ATOM 293 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00
|
| 310 |
+
ATOM 294 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00
|
| 311 |
+
ATOM 295 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00
|
| 312 |
+
ATOM 296 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00
|
| 313 |
+
ATOM 297 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00
|
| 314 |
+
ATOM 298 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00
|
| 315 |
+
ATOM 299 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00
|
| 316 |
+
ATOM 300 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00
|
| 317 |
+
ATOM 301 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00
|
| 318 |
+
ATOM 302 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00
|
| 319 |
+
ATOM 303 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00
|
| 320 |
+
ATOM 304 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00
|
| 321 |
+
ATOM 305 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00
|
| 322 |
+
ATOM 306 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00
|
| 323 |
+
ATOM 307 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00
|
| 324 |
+
ATOM 308 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00
|
| 325 |
+
ATOM 309 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00
|
| 326 |
+
ATOM 310 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00
|
| 327 |
+
ATOM 311 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00
|
| 328 |
+
ATOM 312 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00
|
| 329 |
+
ATOM 313 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00
|
| 330 |
+
ATOM 314 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00
|
| 331 |
+
ATOM 315 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00
|
| 332 |
+
ATOM 316 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00
|
| 333 |
+
ATOM 317 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00
|
| 334 |
+
ATOM 318 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00
|
| 335 |
+
ATOM 319 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00
|
| 336 |
+
ATOM 320 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00
|
| 337 |
+
ATOM 321 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00
|
| 338 |
+
ATOM 322 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00
|
| 339 |
+
ATOM 323 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00
|
| 340 |
+
ATOM 324 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00
|
| 341 |
+
ATOM 325 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00
|
| 342 |
+
ATOM 326 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00
|
| 343 |
+
ATOM 327 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00
|
| 344 |
+
ATOM 328 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00
|
| 345 |
+
ATOM 329 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00
|
| 346 |
+
ATOM 330 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00
|
| 347 |
+
ATOM 331 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00
|
| 348 |
+
ATOM 332 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00
|
| 349 |
+
ATOM 333 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00
|
| 350 |
+
ATOM 334 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00
|
| 351 |
+
ATOM 335 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00
|
| 352 |
+
ATOM 336 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00
|
| 353 |
+
ATOM 337 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00
|
| 354 |
+
ATOM 338 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00
|
| 355 |
+
ATOM 339 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00
|
| 356 |
+
ATOM 340 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00
|
| 357 |
+
ATOM 341 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00
|
| 358 |
+
ATOM 342 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00
|
| 359 |
+
ATOM 343 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00
|
| 360 |
+
ATOM 344 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00
|
| 361 |
+
ATOM 345 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00
|
| 362 |
+
ATOM 346 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00
|
| 363 |
+
ATOM 347 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00
|
| 364 |
+
ATOM 348 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00
|
| 365 |
+
ATOM 349 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00
|
| 366 |
+
ATOM 350 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00
|
| 367 |
+
ATOM 351 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00
|
| 368 |
+
ATOM 352 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00
|
| 369 |
+
ATOM 353 C C THR A 54 -24.453 0.308 6.399 1.00 0.00
|
| 370 |
+
ATOM 354 O O THR A 54 -24.971 1.261 5.816 1.00 0.00
|
| 371 |
+
ATOM 355 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00
|
| 372 |
+
ATOM 356 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00
|
| 373 |
+
ATOM 357 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00
|
| 374 |
+
ATOM 358 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00
|
| 375 |
+
ATOM 359 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00
|
| 376 |
+
ATOM 360 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00
|
| 377 |
+
ATOM 361 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00
|
| 378 |
+
ATOM 362 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00
|
| 379 |
+
ATOM 363 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00
|
| 380 |
+
ATOM 364 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00
|
| 381 |
+
ATOM 365 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00
|
| 382 |
+
ATOM 366 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00
|
| 383 |
+
ATOM 367 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00
|
| 384 |
+
ATOM 368 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00
|
| 385 |
+
ATOM 369 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00
|
| 386 |
+
ATOM 370 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00
|
| 387 |
+
ATOM 371 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00
|
| 388 |
+
ATOM 372 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00
|
| 389 |
+
ATOM 373 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00
|
| 390 |
+
ATOM 374 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00
|
| 391 |
+
ATOM 375 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00
|
| 392 |
+
ATOM 376 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00
|
| 393 |
+
ATOM 377 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00
|
| 394 |
+
ATOM 378 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00
|
| 395 |
+
ATOM 379 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00
|
| 396 |
+
ATOM 380 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00
|
| 397 |
+
ATOM 381 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00
|
| 398 |
+
ATOM 382 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00
|
| 399 |
+
ATOM 383 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00
|
| 400 |
+
ATOM 384 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00
|
| 401 |
+
ATOM 385 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00
|
| 402 |
+
ATOM 386 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00
|
| 403 |
+
ATOM 387 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00
|
| 404 |
+
ATOM 388 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00
|
| 405 |
+
ATOM 389 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00
|
| 406 |
+
ATOM 390 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00
|
| 407 |
+
ATOM 391 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00
|
| 408 |
+
ATOM 392 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00
|
| 409 |
+
ATOM 393 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00
|
| 410 |
+
ATOM 394 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00
|
| 411 |
+
ATOM 395 N N SER A 60 -32.790 5.015 17.041 1.00 0.00
|
| 412 |
+
ATOM 396 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00
|
| 413 |
+
ATOM 397 C C SER A 60 -33.350 7.331 17.639 1.00 0.00
|
| 414 |
+
ATOM 398 O O SER A 60 -33.370 8.533 17.373 1.00 0.00
|
| 415 |
+
ATOM 399 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00
|
| 416 |
+
ATOM 400 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00
|
| 417 |
+
ATOM 401 N N THR A 61 -34.365 8.091 17.240 1.00 0.00
|
| 418 |
+
ATOM 402 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00
|
| 419 |
+
ATOM 403 C C THR A 61 -35.708 10.145 17.364 1.00 0.00
|
| 420 |
+
ATOM 404 O O THR A 61 -36.307 10.998 18.020 1.00 0.00
|
| 421 |
+
ATOM 405 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00
|
| 422 |
+
ATOM 406 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00
|
| 423 |
+
ATOM 407 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00
|
| 424 |
+
ATOM 408 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00
|
| 425 |
+
ATOM 409 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00
|
| 426 |
+
ATOM 410 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00
|
| 427 |
+
ATOM 411 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00
|
| 428 |
+
ATOM 412 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00
|
| 429 |
+
ATOM 413 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00
|
| 430 |
+
ATOM 414 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00
|
| 431 |
+
ATOM 415 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00
|
| 432 |
+
ATOM 416 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00
|
| 433 |
+
ATOM 417 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00
|
| 434 |
+
ATOM 418 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00
|
| 435 |
+
ATOM 419 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00
|
| 436 |
+
ATOM 420 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00
|
| 437 |
+
ATOM 421 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00
|
| 438 |
+
ATOM 422 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00
|
| 439 |
+
ATOM 423 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00
|
| 440 |
+
ATOM 424 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00
|
| 441 |
+
ATOM 425 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00
|
| 442 |
+
ATOM 426 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00
|
| 443 |
+
ATOM 427 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00
|
| 444 |
+
ATOM 428 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00
|
| 445 |
+
ATOM 429 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00
|
| 446 |
+
ATOM 430 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00
|
| 447 |
+
ATOM 431 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00
|
| 448 |
+
ATOM 432 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00
|
| 449 |
+
ATOM 433 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00
|
| 450 |
+
ATOM 434 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00
|
| 451 |
+
ATOM 435 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00
|
| 452 |
+
ATOM 436 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00
|
| 453 |
+
ATOM 437 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00
|
| 454 |
+
ATOM 438 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00
|
| 455 |
+
ATOM 439 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00
|
| 456 |
+
ATOM 440 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00
|
| 457 |
+
ATOM 441 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00
|
| 458 |
+
ATOM 442 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00
|
| 459 |
+
ATOM 443 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00
|
| 460 |
+
ATOM 444 N N THR A 67 -28.182 13.101 19.478 1.00 0.00
|
| 461 |
+
ATOM 445 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00
|
| 462 |
+
ATOM 446 C C THR A 67 -26.411 14.545 20.380 1.00 0.00
|
| 463 |
+
ATOM 447 O O THR A 67 -25.706 15.551 20.306 1.00 0.00
|
| 464 |
+
ATOM 448 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00
|
| 465 |
+
ATOM 449 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00
|
| 466 |
+
ATOM 450 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00
|
| 467 |
+
ATOM 451 N N THR A 68 -26.641 15.569 21.194 1.00 0.00
|
| 468 |
+
ATOM 452 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00
|
| 469 |
+
ATOM 453 C C THR A 68 -24.926 14.674 22.709 1.00 0.00
|
| 470 |
+
ATOM 454 O O THR A 68 -24.134 14.821 23.640 1.00 0.00
|
| 471 |
+
ATOM 455 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00
|
| 472 |
+
ATOM 456 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00
|
| 473 |
+
ATOM 457 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00
|
| 474 |
+
ATOM 458 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00
|
| 475 |
+
ATOM 459 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00
|
| 476 |
+
ATOM 460 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00
|
| 477 |
+
ATOM 461 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00
|
| 478 |
+
ATOM 462 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00
|
| 479 |
+
ATOM 463 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00
|
| 480 |
+
ATOM 464 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00
|
| 481 |
+
ATOM 465 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00
|
| 482 |
+
ATOM 466 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00
|
| 483 |
+
ATOM 467 N N SER A 70 -23.436 11.824 24.138 1.00 0.00
|
| 484 |
+
ATOM 468 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00
|
| 485 |
+
ATOM 469 C C SER A 70 -25.603 10.874 24.800 1.00 0.00
|
| 486 |
+
ATOM 470 O O SER A 70 -26.265 10.042 25.421 1.00 0.00
|
| 487 |
+
ATOM 471 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00
|
| 488 |
+
ATOM 472 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00
|
| 489 |
+
ATOM 473 N N SER A 71 -26.312 10.187 25.690 1.00 0.00
|
| 490 |
+
ATOM 474 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00
|
| 491 |
+
ATOM 475 C C SER A 71 -28.311 9.960 24.280 1.00 0.00
|
| 492 |
+
ATOM 476 O O SER A 71 -29.535 9.942 24.148 1.00 0.00
|
| 493 |
+
ATOM 477 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00
|
| 494 |
+
ATOM 478 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00
|
| 495 |
+
ATOM 479 N N THR A 72 -27.469 10.184 23.276 1.00 0.00
|
| 496 |
+
ATOM 480 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00
|
| 497 |
+
ATOM 481 C C THR A 72 -28.851 8.852 21.741 1.00 0.00
|
| 498 |
+
ATOM 482 O O THR A 72 -29.256 8.601 20.606 1.00 0.00
|
| 499 |
+
ATOM 483 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00
|
| 500 |
+
ATOM 484 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00
|
| 501 |
+
ATOM 485 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00
|
| 502 |
+
ATOM 486 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00
|
| 503 |
+
ATOM 487 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00
|
| 504 |
+
ATOM 488 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00
|
| 505 |
+
ATOM 489 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00
|
| 506 |
+
ATOM 490 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00
|
| 507 |
+
ATOM 491 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00
|
| 508 |
+
ATOM 492 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00
|
| 509 |
+
ATOM 493 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00
|
| 510 |
+
ATOM 494 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00
|
| 511 |
+
ATOM 495 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00
|
| 512 |
+
ATOM 496 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00
|
| 513 |
+
ATOM 497 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00
|
| 514 |
+
ATOM 498 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00
|
| 515 |
+
ATOM 499 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00
|
| 516 |
+
ATOM 500 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00
|
| 517 |
+
ATOM 501 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00
|
| 518 |
+
ATOM 502 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00
|
| 519 |
+
ATOM 503 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00
|
| 520 |
+
ATOM 504 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00
|
| 521 |
+
ATOM 505 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00
|
| 522 |
+
ATOM 506 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00
|
| 523 |
+
ATOM 507 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00
|
| 524 |
+
ATOM 508 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00
|
| 525 |
+
ATOM 509 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00
|
| 526 |
+
ATOM 510 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00
|
| 527 |
+
ATOM 511 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00
|
| 528 |
+
ATOM 512 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00
|
| 529 |
+
ATOM 513 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00
|
| 530 |
+
ATOM 514 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00
|
| 531 |
+
ATOM 515 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00
|
| 532 |
+
ATOM 516 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00
|
| 533 |
+
ATOM 517 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00
|
| 534 |
+
ATOM 518 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00
|
| 535 |
+
ATOM 519 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00
|
| 536 |
+
ATOM 520 N N THR A 79 -21.550 11.022 14.977 1.00 0.00
|
| 537 |
+
ATOM 521 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00
|
| 538 |
+
ATOM 522 C C THR A 79 -20.370 10.689 17.106 1.00 0.00
|
| 539 |
+
ATOM 523 O O THR A 79 -20.384 10.474 18.318 1.00 0.00
|
| 540 |
+
ATOM 524 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00
|
| 541 |
+
ATOM 525 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00
|
| 542 |
+
ATOM 526 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00
|
| 543 |
+
ATOM 527 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00
|
| 544 |
+
ATOM 528 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00
|
| 545 |
+
ATOM 529 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00
|
| 546 |
+
ATOM 530 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00
|
| 547 |
+
ATOM 531 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00
|
| 548 |
+
ATOM 532 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00
|
| 549 |
+
ATOM 533 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00
|
soup/prebiotic10/high/denovo155_s20.cif
ADDED
|
@@ -0,0 +1,585 @@
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|
| 1 |
+
data_soup
|
| 2 |
+
#
|
| 3 |
+
loop_
|
| 4 |
+
_atom_site.group_PDB
|
| 5 |
+
_atom_site.id
|
| 6 |
+
_atom_site.type_symbol
|
| 7 |
+
_atom_site.label_atom_id
|
| 8 |
+
_atom_site.label_comp_id
|
| 9 |
+
_atom_site.label_asym_id
|
| 10 |
+
_atom_site.label_seq_id
|
| 11 |
+
_atom_site.Cartn_x
|
| 12 |
+
_atom_site.Cartn_y
|
| 13 |
+
_atom_site.Cartn_z
|
| 14 |
+
_atom_site.occupancy
|
| 15 |
+
_atom_site.B_iso_or_equiv
|
| 16 |
+
#
|
| 17 |
+
ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00
|
| 18 |
+
ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00
|
| 19 |
+
ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00
|
| 20 |
+
ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00
|
| 21 |
+
ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00
|
| 22 |
+
ATOM 6 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00
|
| 23 |
+
ATOM 7 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00
|
| 24 |
+
ATOM 8 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00
|
| 25 |
+
ATOM 9 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00
|
| 26 |
+
ATOM 10 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00
|
| 27 |
+
ATOM 11 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00
|
| 28 |
+
ATOM 12 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00
|
| 29 |
+
ATOM 13 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00
|
| 30 |
+
ATOM 14 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00
|
| 31 |
+
ATOM 15 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00
|
| 32 |
+
ATOM 16 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00
|
| 33 |
+
ATOM 17 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00
|
| 34 |
+
ATOM 18 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00
|
| 35 |
+
ATOM 19 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00
|
| 36 |
+
ATOM 20 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00
|
| 37 |
+
ATOM 21 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00
|
| 38 |
+
ATOM 22 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00
|
| 39 |
+
ATOM 23 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00
|
| 40 |
+
ATOM 24 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00
|
| 41 |
+
ATOM 25 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00
|
| 42 |
+
ATOM 26 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00
|
| 43 |
+
ATOM 27 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00
|
| 44 |
+
ATOM 28 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00
|
| 45 |
+
ATOM 29 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00
|
| 46 |
+
ATOM 30 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00
|
| 47 |
+
ATOM 31 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00
|
| 48 |
+
ATOM 32 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00
|
| 49 |
+
ATOM 33 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00
|
| 50 |
+
ATOM 34 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00
|
| 51 |
+
ATOM 35 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00
|
| 52 |
+
ATOM 36 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00
|
| 53 |
+
ATOM 37 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00
|
| 54 |
+
ATOM 38 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00
|
| 55 |
+
ATOM 39 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00
|
| 56 |
+
ATOM 40 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00
|
| 57 |
+
ATOM 41 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00
|
| 58 |
+
ATOM 42 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00
|
| 59 |
+
ATOM 43 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00
|
| 60 |
+
ATOM 44 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00
|
| 61 |
+
ATOM 45 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00
|
| 62 |
+
ATOM 46 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00
|
| 63 |
+
ATOM 47 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00
|
| 64 |
+
ATOM 48 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00
|
| 65 |
+
ATOM 49 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00
|
| 66 |
+
ATOM 50 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00
|
| 67 |
+
ATOM 51 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00
|
| 68 |
+
ATOM 52 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00
|
| 69 |
+
ATOM 53 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00
|
| 70 |
+
ATOM 54 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00
|
| 71 |
+
ATOM 55 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00
|
| 72 |
+
ATOM 56 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00
|
| 73 |
+
ATOM 57 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00
|
| 74 |
+
ATOM 58 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00
|
| 75 |
+
ATOM 59 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00
|
| 76 |
+
ATOM 60 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00
|
| 77 |
+
ATOM 61 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00
|
| 78 |
+
ATOM 62 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00
|
| 79 |
+
ATOM 63 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00
|
| 80 |
+
ATOM 64 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00
|
| 81 |
+
ATOM 65 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00
|
| 82 |
+
ATOM 66 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00
|
| 83 |
+
ATOM 67 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00
|
| 84 |
+
ATOM 68 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00
|
| 85 |
+
ATOM 69 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00
|
| 86 |
+
ATOM 70 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00
|
| 87 |
+
ATOM 71 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00
|
| 88 |
+
ATOM 72 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00
|
| 89 |
+
ATOM 73 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00
|
| 90 |
+
ATOM 74 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00
|
| 91 |
+
ATOM 75 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00
|
| 92 |
+
ATOM 76 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00
|
| 93 |
+
ATOM 77 C C THR A 11 0.387 -2.120 3.911 1.00 0.00
|
| 94 |
+
ATOM 78 O O THR A 11 1.583 -2.408 3.927 1.00 0.00
|
| 95 |
+
ATOM 79 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00
|
| 96 |
+
ATOM 80 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00
|
| 97 |
+
ATOM 81 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00
|
| 98 |
+
ATOM 82 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00
|
| 99 |
+
ATOM 83 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00
|
| 100 |
+
ATOM 84 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00
|
| 101 |
+
ATOM 85 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00
|
| 102 |
+
ATOM 86 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00
|
| 103 |
+
ATOM 87 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00
|
| 104 |
+
ATOM 88 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00
|
| 105 |
+
ATOM 89 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00
|
| 106 |
+
ATOM 90 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00
|
| 107 |
+
ATOM 91 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00
|
| 108 |
+
ATOM 92 O O GLY A 13 6.393 0.610 1.551 1.00 0.00
|
| 109 |
+
ATOM 93 N N SER A 14 5.103 0.209 3.209 1.00 0.00
|
| 110 |
+
ATOM 94 C CA SER A 14 6.097 0.466 4.244 1.00 0.00
|
| 111 |
+
ATOM 95 C C SER A 14 7.222 1.345 3.715 1.00 0.00
|
| 112 |
+
ATOM 96 O O SER A 14 8.124 1.632 4.501 1.00 0.00
|
| 113 |
+
ATOM 97 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00
|
| 114 |
+
ATOM 98 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00
|
| 115 |
+
ATOM 99 N N PRO A 15 8.201 1.631 4.566 1.00 0.00
|
| 116 |
+
ATOM 100 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00
|
| 117 |
+
ATOM 101 C C PRO A 15 10.387 2.490 5.288 1.00 0.00
|
| 118 |
+
ATOM 102 O O PRO A 15 11.397 3.162 5.082 1.00 0.00
|
| 119 |
+
ATOM 103 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00
|
| 120 |
+
ATOM 104 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00
|
| 121 |
+
ATOM 105 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00
|
| 122 |
+
ATOM 106 N N GLU A 16 10.040 3.089 6.423 1.00 0.00
|
| 123 |
+
ATOM 107 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00
|
| 124 |
+
ATOM 108 C C GLU A 16 11.474 1.810 7.954 1.00 0.00
|
| 125 |
+
ATOM 109 O O GLU A 16 12.256 1.762 8.903 1.00 0.00
|
| 126 |
+
ATOM 110 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00
|
| 127 |
+
ATOM 111 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00
|
| 128 |
+
ATOM 112 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00
|
| 129 |
+
ATOM 113 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00
|
| 130 |
+
ATOM 114 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00
|
| 131 |
+
ATOM 115 N N ARG A 17 10.588 0.965 8.472 1.00 0.00
|
| 132 |
+
ATOM 116 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00
|
| 133 |
+
ATOM 117 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00
|
| 134 |
+
ATOM 118 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00
|
| 135 |
+
ATOM 119 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00
|
| 136 |
+
ATOM 120 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00
|
| 137 |
+
ATOM 121 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00
|
| 138 |
+
ATOM 122 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00
|
| 139 |
+
ATOM 123 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00
|
| 140 |
+
ATOM 124 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00
|
| 141 |
+
ATOM 125 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00
|
| 142 |
+
ATOM 126 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00
|
| 143 |
+
ATOM 127 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00
|
| 144 |
+
ATOM 128 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00
|
| 145 |
+
ATOM 129 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00
|
| 146 |
+
ATOM 130 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00
|
| 147 |
+
ATOM 131 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00
|
| 148 |
+
ATOM 132 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00
|
| 149 |
+
ATOM 133 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00
|
| 150 |
+
ATOM 134 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00
|
| 151 |
+
ATOM 135 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00
|
| 152 |
+
ATOM 136 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00
|
| 153 |
+
ATOM 137 N N SER A 20 14.564 -5.026 11.591 1.00 0.00
|
| 154 |
+
ATOM 138 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00
|
| 155 |
+
ATOM 139 C C SER A 20 13.492 -6.274 13.416 1.00 0.00
|
| 156 |
+
ATOM 140 O O SER A 20 13.547 -7.096 14.331 1.00 0.00
|
| 157 |
+
ATOM 141 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00
|
| 158 |
+
ATOM 142 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00
|
| 159 |
+
ATOM 143 N N THR A 21 13.630 -6.747 14.650 1.00 0.00
|
| 160 |
+
ATOM 144 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00
|
| 161 |
+
ATOM 145 C C THR A 21 11.472 -7.915 14.774 1.00 0.00
|
| 162 |
+
ATOM 146 O O THR A 21 10.455 -8.228 15.392 1.00 0.00
|
| 163 |
+
ATOM 147 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00
|
| 164 |
+
ATOM 148 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00
|
| 165 |
+
ATOM 149 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00
|
| 166 |
+
ATOM 150 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00
|
| 167 |
+
ATOM 151 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00
|
| 168 |
+
ATOM 152 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00
|
| 169 |
+
ATOM 153 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00
|
| 170 |
+
ATOM 154 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00
|
| 171 |
+
ATOM 155 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00
|
| 172 |
+
ATOM 156 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00
|
| 173 |
+
ATOM 157 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00
|
| 174 |
+
ATOM 158 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00
|
| 175 |
+
ATOM 159 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00
|
| 176 |
+
ATOM 160 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00
|
| 177 |
+
ATOM 161 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00
|
| 178 |
+
ATOM 162 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00
|
| 179 |
+
ATOM 163 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00
|
| 180 |
+
ATOM 164 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00
|
| 181 |
+
ATOM 165 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00
|
| 182 |
+
ATOM 166 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00
|
| 183 |
+
ATOM 167 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00
|
| 184 |
+
ATOM 168 N N THR A 24 6.861 -9.801 14.494 1.00 0.00
|
| 185 |
+
ATOM 169 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00
|
| 186 |
+
ATOM 170 C C THR A 24 6.155 -11.975 15.396 1.00 0.00
|
| 187 |
+
ATOM 171 O O THR A 24 5.473 -12.997 15.322 1.00 0.00
|
| 188 |
+
ATOM 172 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00
|
| 189 |
+
ATOM 173 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00
|
| 190 |
+
ATOM 174 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00
|
| 191 |
+
ATOM 175 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00
|
| 192 |
+
ATOM 176 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00
|
| 193 |
+
ATOM 177 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00
|
| 194 |
+
ATOM 178 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00
|
| 195 |
+
ATOM 179 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00
|
| 196 |
+
ATOM 180 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00
|
| 197 |
+
ATOM 181 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00
|
| 198 |
+
ATOM 182 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00
|
| 199 |
+
ATOM 183 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00
|
| 200 |
+
ATOM 184 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00
|
| 201 |
+
ATOM 185 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00
|
| 202 |
+
ATOM 186 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00
|
| 203 |
+
ATOM 187 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00
|
| 204 |
+
ATOM 188 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00
|
| 205 |
+
ATOM 189 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00
|
| 206 |
+
ATOM 190 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00
|
| 207 |
+
ATOM 191 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00
|
| 208 |
+
ATOM 192 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00
|
| 209 |
+
ATOM 193 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00
|
| 210 |
+
ATOM 194 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00
|
| 211 |
+
ATOM 195 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00
|
| 212 |
+
ATOM 196 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00
|
| 213 |
+
ATOM 197 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00
|
| 214 |
+
ATOM 198 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00
|
| 215 |
+
ATOM 199 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00
|
| 216 |
+
ATOM 200 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00
|
| 217 |
+
ATOM 201 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00
|
| 218 |
+
ATOM 202 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00
|
| 219 |
+
ATOM 203 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00
|
| 220 |
+
ATOM 204 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00
|
| 221 |
+
ATOM 205 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00
|
| 222 |
+
ATOM 206 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00
|
| 223 |
+
ATOM 207 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00
|
| 224 |
+
ATOM 208 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00
|
| 225 |
+
ATOM 209 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00
|
| 226 |
+
ATOM 210 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00
|
| 227 |
+
ATOM 211 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00
|
| 228 |
+
ATOM 212 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00
|
| 229 |
+
ATOM 213 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00
|
| 230 |
+
ATOM 214 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00
|
| 231 |
+
ATOM 215 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00
|
| 232 |
+
ATOM 216 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00
|
| 233 |
+
ATOM 217 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00
|
| 234 |
+
ATOM 218 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00
|
| 235 |
+
ATOM 219 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00
|
| 236 |
+
ATOM 220 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00
|
| 237 |
+
ATOM 221 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00
|
| 238 |
+
ATOM 222 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00
|
| 239 |
+
ATOM 223 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00
|
| 240 |
+
ATOM 224 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00
|
| 241 |
+
ATOM 225 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00
|
| 242 |
+
ATOM 226 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00
|
| 243 |
+
ATOM 227 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00
|
| 244 |
+
ATOM 228 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00
|
| 245 |
+
ATOM 229 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00
|
| 246 |
+
ATOM 230 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00
|
| 247 |
+
ATOM 231 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00
|
| 248 |
+
ATOM 232 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00
|
| 249 |
+
ATOM 233 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00
|
| 250 |
+
ATOM 234 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00
|
| 251 |
+
ATOM 235 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00
|
| 252 |
+
ATOM 236 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00
|
| 253 |
+
ATOM 237 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00
|
| 254 |
+
ATOM 238 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00
|
| 255 |
+
ATOM 239 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00
|
| 256 |
+
ATOM 240 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00
|
| 257 |
+
ATOM 241 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00
|
| 258 |
+
ATOM 242 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00
|
| 259 |
+
ATOM 243 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00
|
| 260 |
+
ATOM 244 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00
|
| 261 |
+
ATOM 245 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00
|
| 262 |
+
ATOM 246 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00
|
| 263 |
+
ATOM 247 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00
|
| 264 |
+
ATOM 248 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00
|
| 265 |
+
ATOM 249 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00
|
| 266 |
+
ATOM 250 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00
|
| 267 |
+
ATOM 251 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00
|
| 268 |
+
ATOM 252 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00
|
| 269 |
+
ATOM 253 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00
|
| 270 |
+
ATOM 254 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00
|
| 271 |
+
ATOM 255 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00
|
| 272 |
+
ATOM 256 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00
|
| 273 |
+
ATOM 257 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00
|
| 274 |
+
ATOM 258 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00
|
| 275 |
+
ATOM 259 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00
|
| 276 |
+
ATOM 260 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00
|
| 277 |
+
ATOM 261 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00
|
| 278 |
+
ATOM 262 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00
|
| 279 |
+
ATOM 263 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00
|
| 280 |
+
ATOM 264 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00
|
| 281 |
+
ATOM 265 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00
|
| 282 |
+
ATOM 266 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00
|
| 283 |
+
ATOM 267 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00
|
| 284 |
+
ATOM 268 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00
|
| 285 |
+
ATOM 269 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00
|
| 286 |
+
ATOM 270 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00
|
| 287 |
+
ATOM 271 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00
|
| 288 |
+
ATOM 272 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00
|
| 289 |
+
ATOM 273 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00
|
| 290 |
+
ATOM 274 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00
|
| 291 |
+
ATOM 275 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00
|
| 292 |
+
ATOM 276 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00
|
| 293 |
+
ATOM 277 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00
|
| 294 |
+
ATOM 278 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00
|
| 295 |
+
ATOM 279 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00
|
| 296 |
+
ATOM 280 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00
|
| 297 |
+
ATOM 281 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00
|
| 298 |
+
ATOM 282 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00
|
| 299 |
+
ATOM 283 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00
|
| 300 |
+
ATOM 284 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00
|
| 301 |
+
ATOM 285 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00
|
| 302 |
+
ATOM 286 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00
|
| 303 |
+
ATOM 287 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00
|
| 304 |
+
ATOM 288 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00
|
| 305 |
+
ATOM 289 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00
|
| 306 |
+
ATOM 290 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00
|
| 307 |
+
ATOM 291 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00
|
| 308 |
+
ATOM 292 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00
|
| 309 |
+
ATOM 293 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00
|
| 310 |
+
ATOM 294 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00
|
| 311 |
+
ATOM 295 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00
|
| 312 |
+
ATOM 296 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00
|
| 313 |
+
ATOM 297 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00
|
| 314 |
+
ATOM 298 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00
|
| 315 |
+
ATOM 299 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00
|
| 316 |
+
ATOM 300 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00
|
| 317 |
+
ATOM 301 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00
|
| 318 |
+
ATOM 302 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00
|
| 319 |
+
ATOM 303 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00
|
| 320 |
+
ATOM 304 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00
|
| 321 |
+
ATOM 305 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00
|
| 322 |
+
ATOM 306 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00
|
| 323 |
+
ATOM 307 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00
|
| 324 |
+
ATOM 308 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00
|
| 325 |
+
ATOM 309 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00
|
| 326 |
+
ATOM 310 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00
|
| 327 |
+
ATOM 311 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00
|
| 328 |
+
ATOM 312 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00
|
| 329 |
+
ATOM 313 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00
|
| 330 |
+
ATOM 314 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00
|
| 331 |
+
ATOM 315 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00
|
| 332 |
+
ATOM 316 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00
|
| 333 |
+
ATOM 317 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00
|
| 334 |
+
ATOM 318 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00
|
| 335 |
+
ATOM 319 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00
|
| 336 |
+
ATOM 320 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00
|
| 337 |
+
ATOM 321 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00
|
| 338 |
+
ATOM 322 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00
|
| 339 |
+
ATOM 323 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00
|
| 340 |
+
ATOM 324 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00
|
| 341 |
+
ATOM 325 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00
|
| 342 |
+
ATOM 326 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00
|
| 343 |
+
ATOM 327 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00
|
| 344 |
+
ATOM 328 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00
|
| 345 |
+
ATOM 329 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00
|
| 346 |
+
ATOM 330 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00
|
| 347 |
+
ATOM 331 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00
|
| 348 |
+
ATOM 332 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00
|
| 349 |
+
ATOM 333 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00
|
| 350 |
+
ATOM 334 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00
|
| 351 |
+
ATOM 335 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00
|
| 352 |
+
ATOM 336 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00
|
| 353 |
+
ATOM 337 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00
|
| 354 |
+
ATOM 338 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00
|
| 355 |
+
ATOM 339 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00
|
| 356 |
+
ATOM 340 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00
|
| 357 |
+
ATOM 341 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00
|
| 358 |
+
ATOM 342 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00
|
| 359 |
+
ATOM 343 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00
|
| 360 |
+
ATOM 344 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00
|
| 361 |
+
ATOM 345 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00
|
| 362 |
+
ATOM 346 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00
|
| 363 |
+
ATOM 347 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00
|
| 364 |
+
ATOM 348 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00
|
| 365 |
+
ATOM 349 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00
|
| 366 |
+
ATOM 350 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00
|
| 367 |
+
ATOM 351 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00
|
| 368 |
+
ATOM 352 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00
|
| 369 |
+
ATOM 353 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00
|
| 370 |
+
ATOM 354 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00
|
| 371 |
+
ATOM 355 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00
|
| 372 |
+
ATOM 356 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00
|
| 373 |
+
ATOM 357 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00
|
| 374 |
+
ATOM 358 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00
|
| 375 |
+
ATOM 359 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00
|
| 376 |
+
ATOM 360 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00
|
| 377 |
+
ATOM 361 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00
|
| 378 |
+
ATOM 362 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00
|
| 379 |
+
ATOM 363 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00
|
| 380 |
+
ATOM 364 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00
|
| 381 |
+
ATOM 365 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00
|
| 382 |
+
ATOM 366 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00
|
| 383 |
+
ATOM 367 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00
|
| 384 |
+
ATOM 368 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00
|
| 385 |
+
ATOM 369 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00
|
| 386 |
+
ATOM 370 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00
|
| 387 |
+
ATOM 371 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00
|
| 388 |
+
ATOM 372 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00
|
| 389 |
+
ATOM 373 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00
|
| 390 |
+
ATOM 374 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00
|
| 391 |
+
ATOM 375 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00
|
| 392 |
+
ATOM 376 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00
|
| 393 |
+
ATOM 377 C C THR A 54 -24.453 0.308 6.399 1.00 0.00
|
| 394 |
+
ATOM 378 O O THR A 54 -24.971 1.261 5.816 1.00 0.00
|
| 395 |
+
ATOM 379 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00
|
| 396 |
+
ATOM 380 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00
|
| 397 |
+
ATOM 381 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00
|
| 398 |
+
ATOM 382 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00
|
| 399 |
+
ATOM 383 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00
|
| 400 |
+
ATOM 384 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00
|
| 401 |
+
ATOM 385 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00
|
| 402 |
+
ATOM 386 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00
|
| 403 |
+
ATOM 387 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00
|
| 404 |
+
ATOM 388 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00
|
| 405 |
+
ATOM 389 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00
|
| 406 |
+
ATOM 390 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00
|
| 407 |
+
ATOM 391 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00
|
| 408 |
+
ATOM 392 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00
|
| 409 |
+
ATOM 393 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00
|
| 410 |
+
ATOM 394 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00
|
| 411 |
+
ATOM 395 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00
|
| 412 |
+
ATOM 396 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00
|
| 413 |
+
ATOM 397 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00
|
| 414 |
+
ATOM 398 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00
|
| 415 |
+
ATOM 399 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00
|
| 416 |
+
ATOM 400 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00
|
| 417 |
+
ATOM 401 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00
|
| 418 |
+
ATOM 402 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00
|
| 419 |
+
ATOM 403 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00
|
| 420 |
+
ATOM 404 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00
|
| 421 |
+
ATOM 405 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00
|
| 422 |
+
ATOM 406 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00
|
| 423 |
+
ATOM 407 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00
|
| 424 |
+
ATOM 408 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00
|
| 425 |
+
ATOM 409 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00
|
| 426 |
+
ATOM 410 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00
|
| 427 |
+
ATOM 411 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00
|
| 428 |
+
ATOM 412 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00
|
| 429 |
+
ATOM 413 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00
|
| 430 |
+
ATOM 414 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00
|
| 431 |
+
ATOM 415 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00
|
| 432 |
+
ATOM 416 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00
|
| 433 |
+
ATOM 417 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00
|
| 434 |
+
ATOM 418 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00
|
| 435 |
+
ATOM 419 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00
|
| 436 |
+
ATOM 420 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00
|
| 437 |
+
ATOM 421 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00
|
| 438 |
+
ATOM 422 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00
|
| 439 |
+
ATOM 423 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00
|
| 440 |
+
ATOM 424 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00
|
| 441 |
+
ATOM 425 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00
|
| 442 |
+
ATOM 426 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00
|
| 443 |
+
ATOM 427 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00
|
| 444 |
+
ATOM 428 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00
|
| 445 |
+
ATOM 429 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00
|
| 446 |
+
ATOM 430 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00
|
| 447 |
+
ATOM 431 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00
|
| 448 |
+
ATOM 432 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00
|
| 449 |
+
ATOM 433 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00
|
| 450 |
+
ATOM 434 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00
|
| 451 |
+
ATOM 435 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00
|
| 452 |
+
ATOM 436 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00
|
| 453 |
+
ATOM 437 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00
|
| 454 |
+
ATOM 438 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00
|
| 455 |
+
ATOM 439 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00
|
| 456 |
+
ATOM 440 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00
|
| 457 |
+
ATOM 441 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00
|
| 458 |
+
ATOM 442 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00
|
| 459 |
+
ATOM 443 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00
|
| 460 |
+
ATOM 444 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00
|
| 461 |
+
ATOM 445 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00
|
| 462 |
+
ATOM 446 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00
|
| 463 |
+
ATOM 447 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00
|
| 464 |
+
ATOM 448 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00
|
| 465 |
+
ATOM 449 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00
|
| 466 |
+
ATOM 450 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00
|
| 467 |
+
ATOM 451 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00
|
| 468 |
+
ATOM 452 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00
|
| 469 |
+
ATOM 453 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00
|
| 470 |
+
ATOM 454 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00
|
| 471 |
+
ATOM 455 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00
|
| 472 |
+
ATOM 456 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00
|
| 473 |
+
ATOM 457 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00
|
| 474 |
+
ATOM 458 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00
|
| 475 |
+
ATOM 459 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00
|
| 476 |
+
ATOM 460 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00
|
| 477 |
+
ATOM 461 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00
|
| 478 |
+
ATOM 462 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00
|
| 479 |
+
ATOM 463 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00
|
| 480 |
+
ATOM 464 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00
|
| 481 |
+
ATOM 465 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00
|
| 482 |
+
ATOM 466 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00
|
| 483 |
+
ATOM 467 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00
|
| 484 |
+
ATOM 468 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00
|
| 485 |
+
ATOM 469 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00
|
| 486 |
+
ATOM 470 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00
|
| 487 |
+
ATOM 471 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00
|
| 488 |
+
ATOM 472 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00
|
| 489 |
+
ATOM 473 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00
|
| 490 |
+
ATOM 474 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00
|
| 491 |
+
ATOM 475 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00
|
| 492 |
+
ATOM 476 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00
|
| 493 |
+
ATOM 477 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00
|
| 494 |
+
ATOM 478 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00
|
| 495 |
+
ATOM 479 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00
|
| 496 |
+
ATOM 480 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00
|
| 497 |
+
ATOM 481 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00
|
| 498 |
+
ATOM 482 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00
|
| 499 |
+
ATOM 483 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00
|
| 500 |
+
ATOM 484 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00
|
| 501 |
+
ATOM 485 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00
|
| 502 |
+
ATOM 486 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00
|
| 503 |
+
ATOM 487 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00
|
| 504 |
+
ATOM 488 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00
|
| 505 |
+
ATOM 489 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00
|
| 506 |
+
ATOM 490 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00
|
| 507 |
+
ATOM 491 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00
|
| 508 |
+
ATOM 492 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00
|
| 509 |
+
ATOM 493 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00
|
| 510 |
+
ATOM 494 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00
|
| 511 |
+
ATOM 495 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00
|
| 512 |
+
ATOM 496 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00
|
| 513 |
+
ATOM 497 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00
|
| 514 |
+
ATOM 498 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00
|
| 515 |
+
ATOM 499 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00
|
| 516 |
+
ATOM 500 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00
|
| 517 |
+
ATOM 501 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00
|
| 518 |
+
ATOM 502 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00
|
| 519 |
+
ATOM 503 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00
|
| 520 |
+
ATOM 504 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00
|
| 521 |
+
ATOM 505 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00
|
| 522 |
+
ATOM 506 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00
|
| 523 |
+
ATOM 507 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00
|
| 524 |
+
ATOM 508 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00
|
| 525 |
+
ATOM 509 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00
|
| 526 |
+
ATOM 510 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00
|
| 527 |
+
ATOM 511 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00
|
| 528 |
+
ATOM 512 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00
|
| 529 |
+
ATOM 513 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00
|
| 530 |
+
ATOM 514 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00
|
| 531 |
+
ATOM 515 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00
|
| 532 |
+
ATOM 516 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00
|
| 533 |
+
ATOM 517 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00
|
| 534 |
+
ATOM 518 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00
|
| 535 |
+
ATOM 519 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00
|
| 536 |
+
ATOM 520 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00
|
| 537 |
+
ATOM 521 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00
|
| 538 |
+
ATOM 522 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00
|
| 539 |
+
ATOM 523 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00
|
| 540 |
+
ATOM 524 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00
|
| 541 |
+
ATOM 525 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00
|
| 542 |
+
ATOM 526 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00
|
| 543 |
+
ATOM 527 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00
|
| 544 |
+
ATOM 528 N N THR A 74 -28.692 6.895 18.329 1.00 0.00
|
| 545 |
+
ATOM 529 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00
|
| 546 |
+
ATOM 530 C C THR A 74 -27.498 6.437 16.231 1.00 0.00
|
| 547 |
+
ATOM 531 O O THR A 74 -27.491 6.306 15.007 1.00 0.00
|
| 548 |
+
ATOM 532 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00
|
| 549 |
+
ATOM 533 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00
|
| 550 |
+
ATOM 534 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00
|
| 551 |
+
ATOM 535 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00
|
| 552 |
+
ATOM 536 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00
|
| 553 |
+
ATOM 537 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00
|
| 554 |
+
ATOM 538 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00
|
| 555 |
+
ATOM 539 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00
|
| 556 |
+
ATOM 540 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00
|
| 557 |
+
ATOM 541 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00
|
| 558 |
+
ATOM 542 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00
|
| 559 |
+
ATOM 543 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00
|
| 560 |
+
ATOM 544 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00
|
| 561 |
+
ATOM 545 N N THR A 77 -25.440 10.878 11.571 1.00 0.00
|
| 562 |
+
ATOM 546 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00
|
| 563 |
+
ATOM 547 C C THR A 77 -23.363 11.731 12.569 1.00 0.00
|
| 564 |
+
ATOM 548 O O THR A 77 -22.619 12.667 12.862 1.00 0.00
|
| 565 |
+
ATOM 549 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00
|
| 566 |
+
ATOM 550 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00
|
| 567 |
+
ATOM 551 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00
|
| 568 |
+
ATOM 552 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00
|
| 569 |
+
ATOM 553 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00
|
| 570 |
+
ATOM 554 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00
|
| 571 |
+
ATOM 555 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00
|
| 572 |
+
ATOM 556 N N PRO A 79 -21.550 11.022 14.977 1.00 0.00
|
| 573 |
+
ATOM 557 C CA PRO A 79 -21.719 10.763 16.402 1.00 0.00
|
| 574 |
+
ATOM 558 C C PRO A 79 -20.370 10.689 17.106 1.00 0.00
|
| 575 |
+
ATOM 559 O O PRO A 79 -20.384 10.474 18.318 1.00 0.00
|
| 576 |
+
ATOM 560 C CB PRO A 79 -22.480 9.429 16.616 1.00 0.00
|
| 577 |
+
ATOM 561 C CG PRO A 79 -22.613 8.778 15.219 1.00 0.00
|
| 578 |
+
ATOM 562 C CD PRO A 79 -22.034 9.758 14.192 1.00 0.00
|
| 579 |
+
ATOM 563 N N THR A 80 -20.347 10.065 18.279 1.00 0.00
|
| 580 |
+
ATOM 564 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00
|
| 581 |
+
ATOM 565 C C THR A 80 -19.363 10.260 20.522 1.00 0.00
|
| 582 |
+
ATOM 566 O O THR A 80 -18.397 10.177 21.281 1.00 0.00
|
| 583 |
+
ATOM 567 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00
|
| 584 |
+
ATOM 568 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00
|
| 585 |
+
ATOM 569 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00
|
soup/prebiotic10/high/posttrain_soup.yaml
ADDED
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
env:
|
| 2 |
+
env_abs_window: true
|
| 3 |
+
env_dT_clamp: 20.0
|
| 4 |
+
env_dph_clamp: 2.0
|
| 5 |
+
env_offset_clamp: true
|
| 6 |
+
env_offset_dim: 2
|
| 7 |
+
env_ph_max: 10.0
|
| 8 |
+
env_ph_min: 2.0
|
| 9 |
+
env_temp_max: 330.0
|
| 10 |
+
env_temp_min: 260.0
|
| 11 |
+
episode_max_steps: 20
|
| 12 |
+
force_clamp: 0.5
|
| 13 |
+
force_dim: 16
|
| 14 |
+
ionic_default: 0.0
|
| 15 |
+
metric_dim: 5
|
| 16 |
+
mutation_every: 20
|
| 17 |
+
ph_max: 14.0
|
| 18 |
+
ph_min: 0.0
|
| 19 |
+
ph_rebuild_threshold: 0.05
|
| 20 |
+
pressure: 1.0
|
| 21 |
+
relax_iters: 50
|
| 22 |
+
reward_ref: 100000
|
| 23 |
+
strict_incomplete: true
|
| 24 |
+
temp_max: 400.0
|
| 25 |
+
temp_min: 150.0
|
| 26 |
+
tolerance: 2.0
|
| 27 |
+
u_window: 10
|
| 28 |
+
es:
|
| 29 |
+
conservation_external: ''
|
| 30 |
+
conservation_mask: false
|
| 31 |
+
conservation_threshold: 0.8
|
| 32 |
+
crossover_rate: 0.5
|
| 33 |
+
elites: 4
|
| 34 |
+
fitness_survive_steps: 20
|
| 35 |
+
freeze_backbone: true
|
| 36 |
+
generations: 50
|
| 37 |
+
head_b_noise: 0.05
|
| 38 |
+
head_c_noise: 0.05
|
| 39 |
+
mutation_rate: 0.1
|
| 40 |
+
n_mutations_per_candidate:
|
| 41 |
+
- 1
|
| 42 |
+
- 3
|
| 43 |
+
mutation_alphabet: GAVDESPTRK
|
| 44 |
+
population: 8
|
| 45 |
+
q_gate: 0.5
|
| 46 |
+
post:
|
| 47 |
+
anchor_ph: 7.0
|
| 48 |
+
anchor_temp: 298.0
|
| 49 |
+
ckpt_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain
|
| 50 |
+
ckpt_every: 10
|
| 51 |
+
conf_batch: 16
|
| 52 |
+
conf_lr: 0.0001
|
| 53 |
+
conf_train_interval: 10
|
| 54 |
+
env_delta_T: 5.0
|
| 55 |
+
env_delta_ph: 5
|
| 56 |
+
finetune_batch_size: 16
|
| 57 |
+
finetune_epochs: 1
|
| 58 |
+
finetune_lr: 0.0001
|
| 59 |
+
finetune_out: checkpoints/pretrain/finetuned.weights.h5
|
| 60 |
+
log_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/high/runs/posttrain
|
| 61 |
+
log_every: 10
|
| 62 |
+
max_episodes: 40
|
| 63 |
+
max_seq_len: 150
|
| 64 |
+
min_seq_len: 70
|
| 65 |
+
no_survivor_abort: 15
|
| 66 |
+
escape_step_threshold: 5
|
| 67 |
+
escape_after: 3
|
| 68 |
+
recovery_episodes: 4
|
| 69 |
+
recovery_delta_ph: 1.0
|
| 70 |
+
recovery_delta_T: 5.0
|
| 71 |
+
nan_watchdog: true
|
| 72 |
+
path_a_threads: 2
|
| 73 |
+
phase_map_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/high/phase_maps
|
| 74 |
+
phase_map_interval: 0
|
| 75 |
+
phase_map_ph_range:
|
| 76 |
+
- 2.0
|
| 77 |
+
- 11.0
|
| 78 |
+
- 1.0
|
| 79 |
+
phase_map_temp_range:
|
| 80 |
+
- 250.0
|
| 81 |
+
- 350.0
|
| 82 |
+
- 10.0
|
| 83 |
+
pretrain_ckpt: checkpoints/pretrain/NONE_soup
|
| 84 |
+
pretrain_config: configs/pretrain.yaml
|
| 85 |
+
pretrain_tfrecord_dir: data/tfrecords
|
| 86 |
+
pseudo_label_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels
|
| 87 |
+
pseudo_tfrecord_path: ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo.tfrecord
|
| 88 |
+
pseudo_weight_repeat: 8
|
| 89 |
+
quick_check_steps: 20
|
| 90 |
+
sac:
|
| 91 |
+
aa_dim: 20
|
| 92 |
+
trace_layers: false
|
| 93 |
+
eager_update: false
|
| 94 |
+
batch_size: 32
|
| 95 |
+
buffer_capacity: 300000
|
| 96 |
+
discrete_position_dim: 256
|
| 97 |
+
enable_mutation_head: true
|
| 98 |
+
gamma: 0.99
|
| 99 |
+
gumbel_tau: 1.0
|
| 100 |
+
hidden_dim: 256
|
| 101 |
+
lr_actor: 0.0003
|
| 102 |
+
lr_alpha: 0.0003
|
| 103 |
+
lr_critic: 0.0003
|
| 104 |
+
mutation_every: 20
|
| 105 |
+
target_entropy_factor: 0.5
|
| 106 |
+
tau: 0.005
|
| 107 |
+
track_mutation_mask: true
|
| 108 |
+
u_ref: 100000
|
| 109 |
+
update_every_steps: 20
|
soup/prebiotic10/high/pseudo.tfrecord
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:a653858be4eab9dd9903bbb5550375c255d9f95347676a07f76bf20b0fd292f1
|
| 3 |
+
size 122544
|
soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo133_s20_ep000_0_20.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:aa19e62ab70da3d6cc2513886675b59be607669013ae93c7ea8117cc4f27e727
|
| 3 |
+
size 2046
|
soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo133_s20_ep001_0_20.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:1ec3e6c046559be88759197658f72ef7834a9625f0f24c293af1136579dd0a6c
|
| 3 |
+
size 2046
|
soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo133_s20_ep003_0_20.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:f3a577c548d8dea76606734f7a5222fe31e12bbec6d05c210771eeae9c401fea
|
| 3 |
+
size 2046
|
soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo133_s20_ep007_0_20.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:ecf71ffedcbfeafc4972f5c81b4a19136826218e86759240d095d61c2b1c5534
|
| 3 |
+
size 2046
|
soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo133_s20_ep007_1_20.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:f647e49677726f9f2234ea1636beaab88b4ee96e4275a1140b76d0b17d42f650
|
| 3 |
+
size 2046
|
soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo135_s20_ep000_0_20.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:672f9e18e12041531c3529e9bce7e7af49889d74af7ef5d8e09010eda7470d2e
|
| 3 |
+
size 2046
|
soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo155_s20_ep000_0_20.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:09475f7fef460c73da0910a9e64f1efb1480f41f0c103f53fe24249dbe0d9d5d
|
| 3 |
+
size 2046
|
soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo155_s20_ep000_1_20.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:ce5d82ec360b8af990c07b27158ae5c1d334bb1256619312010af3adaf82daf5
|
| 3 |
+
size 2046
|
soup/prebiotic10/high/pseudo_labels/pseudo_soup_denovo155_s20_ep000_2_20.npz
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:c803822ec8c56fbe010bb825467edeb86d48e09946aded49667a7e4efbfe0c5e
|
| 3 |
+
size 2046
|
soup/prebiotic10/high/runs/posttrain/coverage.csv
ADDED
|
@@ -0,0 +1,33 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
ep,ph,temp,kind
|
| 2 |
+
-1,7.0,298.0,anchor
|
| 3 |
+
-1,12.0,303.0,pathA_plus
|
| 4 |
+
-1,2.0,293.0,pathA_minus
|
| 5 |
+
0,10.0,281.8017627000809,env_fail
|
| 6 |
+
11,10.0,265.07342970371246,env_fail
|
| 7 |
+
-1,7.0,298.0,anchor
|
| 8 |
+
-1,12.0,303.0,pathA_plus
|
| 9 |
+
-1,2.0,293.0,pathA_minus
|
| 10 |
+
0,7.492013841867447,321.42842799425125,env_fail
|
| 11 |
+
1,8.942895591259003,317.15567511320114,env_fail
|
| 12 |
+
2,10.0,330.0,env_fail
|
| 13 |
+
3,9.410897493362427,330.0,env_fail
|
| 14 |
+
4,10.0,330.0,env_fail
|
| 15 |
+
5,4.0,312.6001286506653,env_fail
|
| 16 |
+
6,10.0,320.62855768203735,env_fail
|
| 17 |
+
7,5.322600722312927,329.11491310596466,env_fail
|
| 18 |
+
8,6.658178925514221,297.7798888683319,env_fail
|
| 19 |
+
-1,7.0,298.0,anchor
|
| 20 |
+
-1,12.0,303.0,pathA_plus
|
| 21 |
+
-1,2.0,293.0,pathA_minus
|
| 22 |
+
0,8.09663724899292,270.3208629488945,env_fail
|
| 23 |
+
1,4.536705166101456,289.2440672516823,env_fail
|
| 24 |
+
4,4.0,292.10997077822685,env_fail
|
| 25 |
+
5,2.0,260.0,env_fail
|
| 26 |
+
6,2.0,260.0,env_fail
|
| 27 |
+
7,8.0,260.0,env_fail
|
| 28 |
+
12,10.0,315.8130227327347,env_fail
|
| 29 |
+
13,10.0,260.0,env_fail
|
| 30 |
+
-1,7.0,298.0,anchor
|
| 31 |
+
-1,12.0,303.0,pathA_plus
|
| 32 |
+
-1,2.0,293.0,pathA_minus
|
| 33 |
+
0,6.77806855738163,268.17135190963745,env_fail
|
soup/prebiotic10/high/runs/posttrain/explosive_blacklist.csv
ADDED
|
@@ -0,0 +1,20 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
ep,tag,pos,wt,mut,env_bucket,count,reason
|
| 2 |
+
0,soup_denovo107_s20,48,R,G,base,2,equilibrate explosion
|
| 3 |
+
0,soup_denovo107_s20,5,D,A,base,2,equilibrate explosion
|
| 4 |
+
11,soup_denovo107_s20,7,V,G,base,2,equilibrate explosion
|
| 5 |
+
11,soup_denovo107_s20,49,T,G,base,2,equilibrate explosion
|
| 6 |
+
0,soup_denovo133_s20,58,V,T,neutral,2,equilibrate explosion
|
| 7 |
+
2,soup_denovo133_s20,59,P,T,base,2,equilibrate explosion
|
| 8 |
+
2,soup_denovo133_s20,65,E,V,base,2,equilibrate explosion
|
| 9 |
+
2,soup_denovo133_s20,44,S,T,base,2,equilibrate explosion
|
| 10 |
+
2,soup_denovo133_s20,52,P,T,base,2,equilibrate explosion
|
| 11 |
+
4,soup_denovo133_s20,53,A,T,base,2,equilibrate explosion
|
| 12 |
+
6,soup_denovo133_s20,64,D,T,base,2,equilibrate explosion
|
| 13 |
+
7,soup_denovo133_s20,9,V,T,neutral,2,equilibrate explosion
|
| 14 |
+
0,soup_denovo135_s20,66,K,T,base,2,equilibrate explosion
|
| 15 |
+
1,soup_denovo135_s20,66,K,T,acid,2,equilibrate explosion
|
| 16 |
+
1,soup_denovo135_s20,73,V,T,acid,2,equilibrate explosion
|
| 17 |
+
4,soup_denovo135_s20,69,E,T,acid,2,equilibrate explosion
|
| 18 |
+
6,soup_denovo135_s20,27,G,T,acid,2,equilibrate explosion
|
| 19 |
+
12,soup_denovo135_s20,73,V,T,base,2,equilibrate explosion
|
| 20 |
+
13,soup_denovo135_s20,69,E,T,base,2,equilibrate explosion
|
soup/prebiotic10/high/runs/posttrain/metrics.csv
ADDED
|
@@ -0,0 +1,49 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
ep,t,alpha,buffer,a_survive,a_crashed,n_survivors,conf_loss,critic_loss,actor_loss,alpha_loss
|
| 2 |
+
0,1788.0,0.9993997797652789,40,20,1,0,nan,1967.9390869140625,-43.108428955078125,-0.013760993257164955
|
| 3 |
+
1,1806.7,0.9984951093285931,80,20,0,0,nan,2110.6376953125,-63.48939514160156,-0.06539851427078247
|
| 4 |
+
2,2187.2,0.9975813693801605,120,20,0,0,nan,2022.02734375,-84.81983947753906,-0.13380247354507446
|
| 5 |
+
3,2567.4,0.9966568038729999,160,20,0,0,nan,1654.474609375,-103.03643035888672,-0.2036275565624237
|
| 6 |
+
4,2952.2,0.995722954753219,200,20,0,0,nan,1471.4375,-114.96479797363281,-0.2755385637283325
|
| 7 |
+
5,3234.3,0.994782144577419,240,20,0,0,nan,1326.91064453125,-125.79255676269531,-0.35653895139694214
|
| 8 |
+
6,3601.4,0.9938359853486665,280,20,0,0,nan,1406.162109375,-126.19048309326172,-0.42332786321640015
|
| 9 |
+
7,3787.7,0.992888242287566,320,20,0,0,nan,1641.04931640625,-122.03177642822266,-0.4885746240615845
|
| 10 |
+
8,3887.8,0.991942626149357,360,20,0,0,nan,491.951171875,-127.66441345214844,-0.5523147583007812
|
| 11 |
+
9,4167.3,0.9909993314710267,400,20,0,0,nan,1188.380615234375,-125.24775695800781,-0.62350994348526
|
| 12 |
+
10,4532.6,0.9900584201909338,440,20,0,0,nan,276.496337890625,-126.41249084472656,-0.6888892650604248
|
| 13 |
+
11,5124.7,0.989432092661492,460,20,1,0,nan,1027.399169921875,-122.33454895019531,-0.7524311542510986
|
| 14 |
+
12,5308.5,0.9884952158054992,500,20,0,0,nan,429.4681701660156,-133.002197265625,-0.7976534962654114
|
| 15 |
+
13,5407.5,0.9875627137085119,540,20,0,0,nan,535.0813598632812,-133.89385986328125,-0.8697901964187622
|
| 16 |
+
14,5684.2,0.9866333572327031,580,20,0,0,nan,529.0284423828125,-135.40679931640625,-0.932654619216919
|
| 17 |
+
0,1452.1,0.999399840962986,40,20,1,1,nan,1549.2515869140625,-28.484355926513672,-0.011689465492963791
|
| 18 |
+
1,2861.9,0.9984954511908724,80,20,1,1,nan,1543.6015625,-45.39455795288086,-0.056129325181245804
|
| 19 |
+
2,3977.5,0.9978877442838856,100,20,1,0,nan,1359.0614013671875,-58.485252380371094,-0.09316974878311157
|
| 20 |
+
3,4753.3,0.9969664029151022,140,20,1,1,nan,1104.881103515625,-77.33283996582031,-0.1573278158903122
|
| 21 |
+
4,5507.8,0.9963447946633754,160,20,1,0,nan,1242.9931640625,-86.97470092773438,-0.2098018229007721
|
| 22 |
+
5,6496.5,0.995400578970418,200,20,1,0,nan,852.3034057617188,-103.275634765625,-0.2831409275531769
|
| 23 |
+
6,7245.9,0.9944441773182188,240,20,1,0,nan,1161.189697265625,-113.60549926757812,-0.36294129490852356
|
| 24 |
+
7,8172.1,0.9938007527730257,260,20,1,2,nan,1385.453369140625,-118.25621032714844,-0.4118204712867737
|
| 25 |
+
8,8999.9,0.9928293148035039,300,20,1,0,nan,648.25927734375,-125.171630859375,-0.4920557141304016
|
| 26 |
+
9,9169.5,0.9918538179039504,340,20,0,0,nan,615.107421875,-123.8739013671875,-0.567410945892334
|
| 27 |
+
10,9332.5,0.9908773549150347,380,20,0,0,0.2232423573732376,367.60333251953125,-126.18855285644531,-0.6325893402099609
|
| 28 |
+
11,9498.2,0.98990330064933,420,20,0,0,nan,965.9263916015625,-123.42404174804688,-0.6910242438316345
|
| 29 |
+
12,9589.3,0.9889319704049808,460,20,0,0,nan,193.452880859375,-124.33920288085938,-0.7745839357376099
|
| 30 |
+
13,9840.7,0.9879640444448672,500,20,0,0,nan,428.63543701171875,-128.4417266845703,-0.837395191192627
|
| 31 |
+
14,9948.1,0.9870002536855074,540,20,0,0,nan,443.05169677734375,-129.4874725341797,-0.9110445380210876
|
| 32 |
+
0,1519.5,0.9993998688277226,40,20,1,1,nan,2460.6669921875,-37.806671142578125,-0.013823060318827629
|
| 33 |
+
1,2904.9,0.9984960019369464,80,20,1,0,nan,2186.9814453125,-54.78578186035156,-0.06508389860391617
|
| 34 |
+
2,3075.9,0.9975838785692518,120,20,0,0,nan,1932.391357421875,-72.1358871459961,-0.12710005044937134
|
| 35 |
+
3,3249.7,0.9966614720789482,160,20,0,0,nan,1843.59716796875,-84.80172729492188,-0.19645684957504272
|
| 36 |
+
4,3548.8,0.996041092207059,180,20,1,0,nan,1990.825439453125,-89.88667297363281,-0.2440490871667862
|
| 37 |
+
5,3803.9,0.9951024952758278,220,20,1,0,nan,1544.072509765625,-107.69500732421875,-0.3228415250778198
|
| 38 |
+
6,4178.9,0.9941562966191059,260,20,1,0,nan,1420.835205078125,-115.4432601928711,-0.39853447675704956
|
| 39 |
+
7,4434.6,0.9932066020711235,300,20,1,0,nan,994.4024658203125,-123.950439453125,-0.46305572986602783
|
| 40 |
+
8,4531.1,0.9922549758760891,340,20,0,0,nan,905.8316650390625,-121.28016662597656,-0.5334841012954712
|
| 41 |
+
9,4889.9,0.991304235617326,380,20,0,0,nan,363.2227783203125,-125.5028305053711,-0.6118089556694031
|
| 42 |
+
10,5096.1,0.9903546258378338,420,20,0,0,nan,1431.486083984375,-122.38217163085938,-0.6634818315505981
|
| 43 |
+
11,5273.1,0.989409383958032,460,20,0,0,nan,371.9886474609375,-122.1319351196289,-0.7357916831970215
|
| 44 |
+
12,5710.7,0.9887806675595913,480,20,1,0,nan,283.78045654296875,-126.04238891601562,-0.7863960862159729
|
| 45 |
+
13,6072.2,0.9878398075289602,520,20,1,0,nan,507.7269287109375,-124.5799789428711,-0.8476952314376831
|
| 46 |
+
14,6166.8,0.9869029512360126,560,20,0,0,nan,639.6612548828125,-127.73490905761719,-0.9305760860443115
|
| 47 |
+
0,1938.8,0.9993997781946155,40,20,1,3,nan,1408.515625,-25.25554084777832,-0.01133650541305542
|
| 48 |
+
1,2201.0,0.998797664166797,60,20,0,0,nan,1154.220458984375,-39.00762176513672,-0.03817247599363327
|
| 49 |
+
2,2296.5,0.9981917904073623,80,20,0,0,nan,1058.911376953125,-51.483943939208984,-0.07206427305936813
|
soup/prebiotic10/high/runs/posttrain/pathb_candidates.csv
ADDED
|
@@ -0,0 +1,10 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
ep,tag,mutations,mut_seq,strategy,fitness,q,survived,ph,temp
|
| 2 |
+
0,soup_denovo133_s20,49:R>G;50:S>T;51:S>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,12.579,0.629,1,7.492,321.428
|
| 3 |
+
1,soup_denovo133_s20,33:P>T;34:D>T;45:D>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,13.575,0.679,1,8.943,317.156
|
| 4 |
+
3,soup_denovo133_s20,63:G>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,12.489,0.624,1,9.411,330.0
|
| 5 |
+
7,soup_denovo133_s20,10:A>T,SVDPSAKDVTPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,12.308,0.615,1,5.323,329.115
|
| 6 |
+
7,soup_denovo133_s20,44:S>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTTTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,12.579,0.629,1,5.323,329.115
|
| 7 |
+
0,soup_denovo135_s20,74:G>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTVTAKGATP,aggressive,13.937,0.697,1,8.097,270.321
|
| 8 |
+
0,soup_denovo155_s20,80:T>D,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDTAATGPD,conservative,13.032,0.652,1,6.778,268.171
|
| 9 |
+
0,soup_denovo155_s20,43:T>D;60:P>E,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPADPPAAVKGSPVTAPGVAEPRVVKVERRDPKDTAATGPT,aggressive,13.394,0.67,1,6.778,268.171
|
| 10 |
+
0,soup_denovo155_s20,74:T>E,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDEAATGPT,conservative,13.394,0.67,1,6.778,268.171
|
soup/prebiotic10/high/runs/posttrain/pathb_candidates_failures.csv
ADDED
|
@@ -0,0 +1,70 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
ep,tag,mutations,mut_seq,strategy,reason
|
| 2 |
+
0,soup_denovo107_s20,47:A>G;48:R>G,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVGGTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=199K, U=1.022e8)"
|
| 3 |
+
0,soup_denovo107_s20,46:V>G,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPGARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=199K, U=1.075e8)"
|
| 4 |
+
0,soup_denovo107_s20,1:R>G;2:K>E,GESGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=241K, U=1.072e8)"
|
| 5 |
+
0,soup_denovo107_s20,7:V>G;49:T>G,RKSGDRGEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARGPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=214K, U=1.285e8)"
|
| 6 |
+
0,soup_denovo107_s20,50:P>K;51:R>K;52:D>K,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTKKKPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=199K, U=1.100e8)"
|
| 7 |
+
0,soup_denovo107_s20,5:D>A,RKSGARVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=196K, U=1.045e8)"
|
| 8 |
+
0,soup_denovo107_s20,48:R>G,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVAGTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=195K, U=1.077e8)"
|
| 9 |
+
0,soup_denovo107_s20,5:D>A;48:R>A,RKSGARVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVAATPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=193K, U=1.183e8)"
|
| 10 |
+
11,soup_denovo107_s20,1:R>K,KKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=223K, U=1.035e8)"
|
| 11 |
+
11,soup_denovo107_s20,7:V>G;8:E>G;49:T>G,RKSGDRGGPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARGPRDPGKSARDSKVGEVKVPSRAGRGASKDVR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=230K, U=1.115e8)"
|
| 12 |
+
11,soup_denovo107_s20,50:P>G,RKSGDRVEPPEPPESARPESGEKRSRVVKETAGSEEKPSKAEEKPVARTGRDPGKSARDSKVGEVKVPSRAGRGASKDVR,conservative,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=189K, U=1.062e8)"
|
| 13 |
+
0,soup_denovo133_s20,50:S>V;65:E>V,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGARVSPAAEGEVPDAGGDVVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=266K, U=1.137e8)"
|
| 14 |
+
0,soup_denovo133_s20,58:V>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGARSSPAAEGETPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=254K, U=1.038e8)"
|
| 15 |
+
0,soup_denovo133_s20,57:E>T;58:V>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGARSSPAAEGTTPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=222K, U=1.031e8)"
|
| 16 |
+
0,soup_denovo133_s20,60:D>A;62:G>A,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGARSSPAAEGEVPAAAGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=216K, U=1.068e8)"
|
| 17 |
+
0,soup_denovo133_s20,11:P>V;12:S>V;13:T>V,SVDPSAKDVAVVVDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGARSSPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=247K, U=1.021e8)"
|
| 18 |
+
1,soup_denovo133_s20,44:S>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTTDKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=239K, U=1.276e8)"
|
| 19 |
+
1,soup_denovo133_s20,51:T>V;65:E>V,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGAGTVPAAEGEVPDAGGDVVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=223K, U=1.032e8)"
|
| 20 |
+
1,soup_denovo133_s20,58:V>A;59:P>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGAGTTPAAEGEATDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=245K, U=1.108e8)"
|
| 21 |
+
1,soup_denovo133_s20,32:D>T;33:P>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKTTDGGEPGEAGTSDKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 273/400 (T=298K, U=1.033e8)"
|
| 22 |
+
1,soup_denovo133_s20,45:D>T;46:K>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSTTGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=216K, U=1.005e8)"
|
| 23 |
+
1,soup_denovo133_s20,51:T>E;62:G>A,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGAGTEPAAEGEVPDAAGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=231K, U=1.010e8)"
|
| 24 |
+
2,soup_denovo133_s20,59:P>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVTDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.027e8)"
|
| 25 |
+
2,soup_denovo133_s20,65:E>V,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGGDVVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 262/400 (T=302K, U=1.107e8)"
|
| 26 |
+
2,soup_denovo133_s20,44:S>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTTTKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 243/400 (T=287K, U=1.176e8)"
|
| 27 |
+
2,soup_denovo133_s20,50:T>G;52:P>A,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGGTAAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=263K, U=1.131e8)"
|
| 28 |
+
2,soup_denovo133_s20,52:P>T;53:A>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTTTAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.087e8)"
|
| 29 |
+
2,soup_denovo133_s20,7:K>T,SVDPSATDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.034e8)"
|
| 30 |
+
2,soup_denovo133_s20,52:P>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTTAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.090e8)"
|
| 31 |
+
3,soup_denovo133_s20,65:E>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGGDTVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.049e8)"
|
| 32 |
+
3,soup_denovo133_s20,64:D>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGGTEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.035e8)"
|
| 33 |
+
4,soup_denovo133_s20,65:E>D,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDDVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 237/400 (T=282K, U=1.047e8)"
|
| 34 |
+
4,soup_denovo133_s20,53:A>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPTAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.100e8)"
|
| 35 |
+
4,soup_denovo133_s20,33:T>A;34:T>A;35:G>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDAATGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 271/400 (T=308K, U=1.075e8)"
|
| 36 |
+
5,soup_denovo133_s20,59:P>A,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVADAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=241K, U=1.176e8)"
|
| 37 |
+
5,soup_denovo133_s20,50:T>V;51:T>V;65:E>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGVVPAAEGEVPDAGTDTVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=210K, U=1.085e8)"
|
| 38 |
+
5,soup_denovo133_s20,34:T>A,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTAGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 230/400 (T=264K, U=1.323e8)"
|
| 39 |
+
5,soup_denovo133_s20,32:D>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKTTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=225K, U=1.000e8)"
|
| 40 |
+
5,soup_denovo133_s20,62:G>A,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAATDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=206K, U=1.109e8)"
|
| 41 |
+
6,soup_denovo133_s20,51:T>R;63:T>A,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTRPAAEGEVPDAGADEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=258K, U=1.060e8)"
|
| 42 |
+
6,soup_denovo133_s20,37:E>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGTPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=276K, U=1.182e8)"
|
| 43 |
+
6,soup_denovo133_s20,60:D>A,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPAAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=234K, U=1.041e8)"
|
| 44 |
+
6,soup_denovo133_s20,62:G>T;64:D>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDATTTEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=231K, U=1.090e8)"
|
| 45 |
+
7,soup_denovo133_s20,9:V>T,SVDPSAKDTAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=243K, U=1.028e8)"
|
| 46 |
+
7,soup_denovo133_s20,64:D>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTTEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=239K, U=1.070e8)"
|
| 47 |
+
7,soup_denovo133_s20,9:V>T,SVDPSAKDTAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.216e8)"
|
| 48 |
+
7,soup_denovo133_s20,27:K>A;28:K>T;35:G>R,SVDPSAKDVAPSTDGDAGAVDVASPTATGSKDTTRGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.152e8)"
|
| 49 |
+
8,soup_denovo133_s20,50:T>A;59:P>T,SVDPSAKDVTPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGATPAAEGEVTDAGTDEVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 221/400 (T=246K, U=1.001e8)"
|
| 50 |
+
8,soup_denovo133_s20,51:T>P;63:T>P;64:D>R,SVDPSAKDVTPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTPPAAEGEVPDAGPREVKGSARESRTDRKSR,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=218K, U=1.012e8)"
|
| 51 |
+
0,soup_denovo135_s20,66:K>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVTTTESSTVGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=194K, U=1.029e8)"
|
| 52 |
+
0,soup_denovo135_s20,27:G>T,SVADAAAGASRPPGDTTGGGTPVKPPTAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=173K, U=1.140e8)"
|
| 53 |
+
0,soup_denovo135_s20,73:V>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTTGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=189K, U=1.118e8)"
|
| 54 |
+
0,soup_denovo135_s20,66:K>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVTTTESSTVGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=176K, U=1.007e8)"
|
| 55 |
+
0,soup_denovo135_s20,26:P>T,SVADAAAGASRPPGDTTGGGTPVKPTGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTVGAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=195K, U=1.018e8)"
|
| 56 |
+
1,soup_denovo135_s20,69:E>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTTSSTVTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=205K, U=1.015e8)"
|
| 57 |
+
1,soup_denovo135_s20,66:K>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVTTTESSTVTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=181K, U=1.005e8)"
|
| 58 |
+
1,soup_denovo135_s20,65:V>T;66:K>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADTTTTESSTVTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=194K, U=1.085e8)"
|
| 59 |
+
1,soup_denovo135_s20,27:G>T,SVADAAAGASRPPGDTTGGGTPVKPPTAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTVTAKGATP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=209K, U=1.006e8)"
|
| 60 |
+
1,soup_denovo135_s20,73:V>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTTTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=251K, U=1.053e8)"
|
| 61 |
+
1,soup_denovo135_s20,73:V>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTTTAKGATP,conservative,"mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=237K, U=1.070e8)"
|
| 62 |
+
4,soup_denovo135_s20,69:E>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTTSSTVTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=208K, U=1.212e8)"
|
| 63 |
+
6,soup_denovo135_s20,26:P>T;27:G>T,SVADAAAGASRPPGDTTGGGTPVKPTTAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTVTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 348/400 (T=260K, U=1.035e8)"
|
| 64 |
+
12,soup_denovo135_s20,73:V>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTTTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=192K, U=1.015e8)"
|
| 65 |
+
12,soup_denovo135_s20,69:E>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTTSSTVTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=211K, U=1.004e8)"
|
| 66 |
+
13,soup_denovo135_s20,69:E>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTTSSTVTAKGATP,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=172K, U=1.004e8)"
|
| 67 |
+
0,soup_denovo155_s20,5:P>E;7:A>E,AKDEEDEVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDTAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 297/400 (T=267K, U=1.115e8)"
|
| 68 |
+
0,soup_denovo155_s20,74:T>K,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDKAATGPT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=228K, U=1.012e8)"
|
| 69 |
+
0,soup_denovo155_s20,75:A>D,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDTDATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 338/400 (T=268K, U=1.040e8)"
|
| 70 |
+
0,soup_denovo155_s20,75:A>T,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDTTATGPT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=200K, U=1.130e8)"
|
soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787412177.h17r2n04.1242.0.v2
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:033c587784d71899730f00500f76f9f10139a31f43cefb76abb68faf89538b1d
|
| 3 |
+
size 9270
|
soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787418059.h17r2n04.15788.0.v2
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:a67c65ee262aa9541f213e0c3f31bc5b92f86a0ce46be8bf2ab7ee51ca110d6a
|
| 3 |
+
size 9270
|
soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787428232.h17r2n04.28881.0.v2
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:7daae2edde7a5b50ee91d5ecf5779538da09cc1738f6f2ca399ce8975c483a57
|
| 3 |
+
size 9270
|
soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787434599.h17r2n04.13940.0.v2
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
|
| 2 |
+
oid sha256:be744b109cfb7cb6d1be59c425e1b14f069220cb061a039f71246c6690fda4cc
|
| 3 |
+
size 1902
|
soup/prebiotic10/high/runs/posttrain/train.log
ADDED
|
@@ -0,0 +1,307 @@
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|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
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|
|
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|
|
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|
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|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
[2026-08-22 23:19:44,531] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl_prebiotic/subset/high/denovo107_s20.cif
|
| 2 |
+
[2026-08-22 23:19:44,546] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: RKSGDRVEPPEPPESARPESGEKRSRVVKE... n_res=80
|
| 3 |
+
[2026-08-22 23:19:44,641] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True
|
| 4 |
+
[2026-08-22 23:19:44,641] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True
|
| 5 |
+
[2026-08-22 23:22:52,369] [INFO] [train_post.py:841] Quick-check passed: U=-1398103.2 kcal/mol, initiating dual-path exploration
|
| 6 |
+
[2026-08-22 23:26:15,308] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.305
|
| 7 |
+
[2026-08-22 23:35:34,711] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 281.8017627000809, 0.0)
|
| 8 |
+
[2026-08-22 23:37:00,949] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 9 |
+
[2026-08-22 23:37:01,711] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:A>G;48:R>G
|
| 10 |
+
[2026-08-22 23:38:44,137] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=199K, U=1.022e8)
|
| 11 |
+
[2026-08-22 23:38:44,581] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 46:V>G
|
| 12 |
+
[2026-08-22 23:40:50,231] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=199K, U=1.075e8)
|
| 13 |
+
[2026-08-22 23:40:50,664] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:R>G;2:K>E
|
| 14 |
+
[2026-08-22 23:43:20,128] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 232/400 (T=241K, U=1.072e8)
|
| 15 |
+
[2026-08-22 23:43:20,858] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:V>G;49:T>G
|
| 16 |
+
[2026-08-22 23:45:28,757] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=214K, U=1.285e8)
|
| 17 |
+
[2026-08-22 23:45:29,326] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:P>K;51:R>K;52:D>K
|
| 18 |
+
[2026-08-22 23:47:27,044] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=199K, U=1.100e8)
|
| 19 |
+
[2026-08-22 23:47:27,665] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:D>A
|
| 20 |
+
[2026-08-22 23:49:20,287] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 158/400 (T=196K, U=1.045e8)
|
| 21 |
+
[2026-08-22 23:49:20,941] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:R>G
|
| 22 |
+
[2026-08-22 23:50:59,406] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=195K, U=1.077e8)
|
| 23 |
+
[2026-08-22 23:50:59,408] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['48:R>G']
|
| 24 |
+
[2026-08-22 23:51:00,047] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:D>A;48:R>A
|
| 25 |
+
[2026-08-22 23:52:42,286] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=193K, U=1.183e8)
|
| 26 |
+
[2026-08-22 23:52:42,286] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['5:D>A']
|
| 27 |
+
[2026-08-22 23:52:42,310] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=RKSGDRVEPPEPPESARPES | 1785s
|
| 28 |
+
[2026-08-22 23:52:46,482] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain
|
| 29 |
+
[2026-08-23 00:38:30,233] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=440 | wt=RKSGDRVEPPEPPESARPES | 4533s
|
| 30 |
+
[2026-08-23 00:38:31,136] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain
|
| 31 |
+
[2026-08-23 00:40:03,236] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 265.07342970371246, 0.0)
|
| 32 |
+
[2026-08-23 00:41:28,292] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 33 |
+
[2026-08-23 00:41:28,293] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 46:V>G;47:A>G;48:R>G
|
| 34 |
+
[2026-08-23 00:41:28,293] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 46:V>G;47:A>G;48:R>G
|
| 35 |
+
[2026-08-23 00:41:28,929] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:R>K
|
| 36 |
+
[2026-08-23 00:43:55,885] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=223K, U=1.035e8)
|
| 37 |
+
[2026-08-23 00:43:56,557] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:V>G;8:E>G;49:T>G
|
| 38 |
+
[2026-08-23 00:46:28,559] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 235/400 (T=230K, U=1.115e8)
|
| 39 |
+
[2026-08-23 00:46:28,559] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=base): ['49:T>G', '7:V>G']
|
| 40 |
+
[2026-08-23 00:46:28,571] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 1:R>A;2:K>A;5:D>A
|
| 41 |
+
[2026-08-23 00:46:28,571] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 48:R>G;49:T>G
|
| 42 |
+
[2026-08-23 00:46:29,190] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:P>G
|
| 43 |
+
[2026-08-23 00:48:22,264] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=189K, U=1.062e8)
|
| 44 |
+
[2026-08-23 00:48:22,265] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:D>A
|
| 45 |
+
[2026-08-23 00:57:42,312] [INFO] [train_post.py:1230] [ep 14] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain
|
| 46 |
+
[2026-08-23 00:58:11,097] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl_prebiotic/subset/high/denovo133_s20.cif
|
| 47 |
+
[2026-08-23 00:58:11,106] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: SVDPSAKDVAPSTDGDAGAVDVASPTKKGS... n_res=80
|
| 48 |
+
[2026-08-23 00:58:11,126] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True
|
| 49 |
+
[2026-08-23 00:58:11,126] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True
|
| 50 |
+
[2026-08-23 01:00:55,479] [INFO] [train_post.py:841] Quick-check passed: U=-1229263.0 kcal/mol, initiating dual-path exploration
|
| 51 |
+
[2026-08-23 01:03:50,506] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.350
|
| 52 |
+
[2026-08-23 01:11:50,980] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.492013841867447, 321.42842799425125, 0.0)
|
| 53 |
+
[2026-08-23 01:13:07,272] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 54 |
+
[2026-08-23 01:13:07,888] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:S>V;65:E>V
|
| 55 |
+
[2026-08-23 01:15:18,566] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 224/400 (T=266K, U=1.137e8)
|
| 56 |
+
[2026-08-23 01:15:19,284] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:V>T
|
| 57 |
+
[2026-08-23 01:17:20,506] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 208/400 (T=254K, U=1.038e8)
|
| 58 |
+
[2026-08-23 01:17:21,132] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:E>T;58:V>T
|
| 59 |
+
[2026-08-23 01:19:10,828] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=222K, U=1.031e8)
|
| 60 |
+
[2026-08-23 01:19:10,829] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['58:V>T']
|
| 61 |
+
[2026-08-23 01:19:11,513] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:D>A;62:G>A
|
| 62 |
+
[2026-08-23 01:20:53,820] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 156/400 (T=216K, U=1.068e8)
|
| 63 |
+
[2026-08-23 01:20:54,457] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 11:P>V;12:S>V;13:T>V
|
| 64 |
+
[2026-08-23 01:22:54,335] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=247K, U=1.021e8)
|
| 65 |
+
[2026-08-23 01:22:54,337] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 58:V>T
|
| 66 |
+
[2026-08-23 01:22:54,945] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:R>G;50:S>T;51:S>T
|
| 67 |
+
[2026-08-23 01:25:10,505] [INFO] [train_post.py:710] Survivor mutant: SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo133_s20_ep000_0_20.npz
|
| 68 |
+
[2026-08-23 01:25:11,093] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone
|
| 69 |
+
[2026-08-23 01:25:11,113] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSAKDVAPSTDGDAGAV... (n_res=80)
|
| 70 |
+
[2026-08-23 01:25:11,156] [INFO] [pseudo_labels.py:75] 伪标签回流: 1 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo.tfrecord（加权后 8 条）
|
| 71 |
+
[2026-08-23 01:25:11,160] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=SVDPSAKDVAPSTDGDAGAV | 1452s
|
| 72 |
+
[2026-08-23 01:25:12,419] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain
|
| 73 |
+
[2026-08-23 01:33:10,327] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.942895591259003, 317.15567511320114, 0.0)
|
| 74 |
+
[2026-08-23 01:34:27,961] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 75 |
+
[2026-08-23 01:34:28,594] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:S>T
|
| 76 |
+
[2026-08-23 01:36:27,568] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=239K, U=1.276e8)
|
| 77 |
+
[2026-08-23 01:36:28,228] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:T>V;65:E>V
|
| 78 |
+
[2026-08-23 01:38:16,858] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=223K, U=1.032e8)
|
| 79 |
+
[2026-08-23 01:38:17,478] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:V>A;59:P>T
|
| 80 |
+
[2026-08-23 01:40:16,270] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=245K, U=1.108e8)
|
| 81 |
+
[2026-08-23 01:40:16,908] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:D>T;33:P>T
|
| 82 |
+
[2026-08-23 01:42:47,961] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 273/400 (T=298K, U=1.033e8)
|
| 83 |
+
[2026-08-23 01:42:48,579] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:P>T;34:D>T;45:D>T
|
| 84 |
+
[2026-08-23 01:45:04,377] [INFO] [train_post.py:710] Survivor mutant: SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR (steps=20, Q=0.68, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo133_s20_ep001_0_20.npz
|
| 85 |
+
[2026-08-23 01:45:05,033] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 45:D>T;46:K>T
|
| 86 |
+
[2026-08-23 01:46:49,819] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 160/400 (T=216K, U=1.005e8)
|
| 87 |
+
[2026-08-23 01:46:50,496] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:T>E;62:G>A
|
| 88 |
+
[2026-08-23 01:48:40,750] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 180/400 (T=231K, U=1.010e8)
|
| 89 |
+
[2026-08-23 01:48:41,271] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone
|
| 90 |
+
[2026-08-23 01:48:41,290] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSAKDVAPSTDGDAGAV... (n_res=80)
|
| 91 |
+
[2026-08-23 01:48:41,302] [INFO] [pseudo_labels.py:75] 伪标签回流: 2 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo.tfrecord（加权后 16 条）
|
| 92 |
+
[2026-08-23 01:52:42,931] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0)
|
| 93 |
+
[2026-08-23 01:53:59,166] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 94 |
+
[2026-08-23 01:53:59,812] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:P>T
|
| 95 |
+
[2026-08-23 01:55:42,489] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.027e8)
|
| 96 |
+
[2026-08-23 01:55:42,490] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['59:P>T']
|
| 97 |
+
[2026-08-23 01:55:42,907] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:E>V
|
| 98 |
+
[2026-08-23 01:58:09,382] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 262/400 (T=302K, U=1.107e8)
|
| 99 |
+
[2026-08-23 01:58:09,383] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['65:E>V']
|
| 100 |
+
[2026-08-23 01:58:10,031] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:S>T
|
| 101 |
+
[2026-08-23 02:00:30,458] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 243/400 (T=287K, U=1.176e8)
|
| 102 |
+
[2026-08-23 02:00:30,459] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['44:S>T']
|
| 103 |
+
[2026-08-23 02:00:31,084] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:T>G;52:P>A
|
| 104 |
+
[2026-08-23 02:02:23,968] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 212/400 (T=263K, U=1.131e8)
|
| 105 |
+
[2026-08-23 02:02:24,568] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:P>T;53:A>T
|
| 106 |
+
[2026-08-23 02:03:57,328] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=225K, U=1.087e8)
|
| 107 |
+
[2026-08-23 02:03:57,988] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:K>T
|
| 108 |
+
[2026-08-23 02:05:44,944] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.034e8)
|
| 109 |
+
[2026-08-23 02:05:45,585] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 52:P>T
|
| 110 |
+
[2026-08-23 02:07:16,875] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 163/400 (T=225K, U=1.090e8)
|
| 111 |
+
[2026-08-23 02:07:16,876] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['52:P>T']
|
| 112 |
+
[2026-08-23 02:12:37,989] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (9.410897493362427, 330.0, 0.0)
|
| 113 |
+
[2026-08-23 02:13:54,298] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 114 |
+
[2026-08-23 02:13:54,712] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:E>T
|
| 115 |
+
[2026-08-23 02:15:55,282] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.049e8)
|
| 116 |
+
[2026-08-23 02:15:55,283] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 44:S>T
|
| 117 |
+
[2026-08-23 02:15:55,284] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 51:T>V;65:E>V
|
| 118 |
+
[2026-08-23 02:15:55,702] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:D>T
|
| 119 |
+
[2026-08-23 02:17:54,096] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=248K, U=1.035e8)
|
| 120 |
+
[2026-08-23 02:17:54,710] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 63:G>T
|
| 121 |
+
[2026-08-23 02:20:12,329] [INFO] [train_post.py:710] Survivor mutant: SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo133_s20_ep003_0_20.npz
|
| 122 |
+
[2026-08-23 02:20:12,329] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 44:S>T
|
| 123 |
+
[2026-08-23 02:20:12,697] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone
|
| 124 |
+
[2026-08-23 02:20:12,717] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSAKDVAPSTDGDAGAV... (n_res=80)
|
| 125 |
+
[2026-08-23 02:20:12,737] [INFO] [pseudo_labels.py:75] 伪标签回流: 3 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo.tfrecord（加权后 24 条）
|
| 126 |
+
[2026-08-23 02:24:21,546] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0)
|
| 127 |
+
[2026-08-23 02:25:47,833] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 128 |
+
[2026-08-23 02:25:48,450] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:E>D
|
| 129 |
+
[2026-08-23 02:28:09,929] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 237/400 (T=282K, U=1.047e8)
|
| 130 |
+
[2026-08-23 02:28:10,567] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:A>T
|
| 131 |
+
[2026-08-23 02:29:55,011] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.100e8)
|
| 132 |
+
[2026-08-23 02:29:55,012] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['53:A>T']
|
| 133 |
+
[2026-08-23 02:29:55,013] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:P>T
|
| 134 |
+
[2026-08-23 02:29:55,013] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 50:T>V;51:T>V;65:E>V
|
| 135 |
+
[2026-08-23 02:29:55,685] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:T>A;34:T>A;35:G>T
|
| 136 |
+
[2026-08-23 02:32:47,089] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 271/400 (T=308K, U=1.075e8)
|
| 137 |
+
[2026-08-23 02:38:21,857] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 312.6001286506653, 0.0)
|
| 138 |
+
[2026-08-23 02:39:41,347] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 139 |
+
[2026-08-23 02:39:41,992] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:P>A
|
| 140 |
+
[2026-08-23 02:41:41,398] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=241K, U=1.176e8)
|
| 141 |
+
[2026-08-23 02:41:41,968] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:T>V;51:T>V;65:E>T
|
| 142 |
+
[2026-08-23 02:43:23,791] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 155/400 (T=210K, U=1.085e8)
|
| 143 |
+
[2026-08-23 02:43:24,206] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:T>A
|
| 144 |
+
[2026-08-23 02:45:47,720] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 230/400 (T=264K, U=1.323e8)
|
| 145 |
+
[2026-08-23 02:45:48,356] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:D>T
|
| 146 |
+
[2026-08-23 02:47:38,305] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=225K, U=1.000e8)
|
| 147 |
+
[2026-08-23 02:47:38,936] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>A
|
| 148 |
+
[2026-08-23 02:49:15,939] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=206K, U=1.109e8)
|
| 149 |
+
[2026-08-23 02:52:02,117] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 320.62855768203735, 0.0)
|
| 150 |
+
[2026-08-23 02:53:22,116] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 151 |
+
[2026-08-23 02:53:22,768] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:T>R;63:T>A
|
| 152 |
+
[2026-08-23 02:55:34,416] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 214/400 (T=258K, U=1.060e8)
|
| 153 |
+
[2026-08-23 02:55:35,038] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 37:E>T
|
| 154 |
+
[2026-08-23 02:57:54,304] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=276K, U=1.182e8)
|
| 155 |
+
[2026-08-23 02:57:54,915] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:D>A
|
| 156 |
+
[2026-08-23 02:59:50,590] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=234K, U=1.041e8)
|
| 157 |
+
[2026-08-23 02:59:50,591] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:P>T;58:V>A
|
| 158 |
+
[2026-08-23 02:59:51,184] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:G>T;64:D>T
|
| 159 |
+
[2026-08-23 03:01:45,332] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=231K, U=1.090e8)
|
| 160 |
+
[2026-08-23 03:01:45,333] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['64:D>T']
|
| 161 |
+
[2026-08-23 03:03:08,115] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.322600722312927, 329.11491310596466, 0.0)
|
| 162 |
+
[2026-08-23 03:04:25,853] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 163 |
+
[2026-08-23 03:04:26,520] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:V>T
|
| 164 |
+
[2026-08-23 03:06:27,974] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 187/400 (T=243K, U=1.028e8)
|
| 165 |
+
[2026-08-23 03:06:28,639] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 64:D>T
|
| 166 |
+
[2026-08-23 03:08:27,711] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=239K, U=1.070e8)
|
| 167 |
+
[2026-08-23 03:08:28,381] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:V>T
|
| 168 |
+
[2026-08-23 03:10:23,792] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=233K, U=1.216e8)
|
| 169 |
+
[2026-08-23 03:10:23,792] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['9:V>T']
|
| 170 |
+
[2026-08-23 03:10:24,417] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:K>A;28:K>T;35:G>R
|
| 171 |
+
[2026-08-23 03:12:23,436] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.152e8)
|
| 172 |
+
[2026-08-23 03:12:24,078] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:A>T
|
| 173 |
+
[2026-08-23 03:14:42,802] [INFO] [train_post.py:710] Survivor mutant: SVDPSAKDVTPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo133_s20_ep007_0_20.npz
|
| 174 |
+
[2026-08-23 03:14:43,412] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 44:S>T
|
| 175 |
+
[2026-08-23 03:17:10,934] [INFO] [train_post.py:710] Survivor mutant: SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTTTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo133_s20_ep007_1_20.npz
|
| 176 |
+
[2026-08-23 03:17:11,515] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone
|
| 177 |
+
[2026-08-23 03:17:11,539] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSAKDVTPSTDGDAGAV... (n_res=80)
|
| 178 |
+
[2026-08-23 03:17:11,551] [INFO] [pseudo_labels.py:75] 伪标签回流: 5 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo.tfrecord（加权后 40 条）
|
| 179 |
+
[2026-08-23 03:25:28,239] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.658178925514221, 297.7798888683319, 0.0)
|
| 180 |
+
[2026-08-23 03:26:48,957] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 181 |
+
[2026-08-23 03:26:48,958] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:V>T;44:S>T
|
| 182 |
+
[2026-08-23 03:26:48,958] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:V>T;32:D>T
|
| 183 |
+
[2026-08-23 03:26:49,378] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:T>A;59:P>T
|
| 184 |
+
[2026-08-23 03:29:04,294] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 221/400 (T=246K, U=1.001e8)
|
| 185 |
+
[2026-08-23 03:29:04,296] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:V>T
|
| 186 |
+
[2026-08-23 03:29:04,979] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:T>P;63:T>P;64:D>R
|
| 187 |
+
[2026-08-23 03:30:59,370] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=218K, U=1.012e8)
|
| 188 |
+
[2026-08-23 03:30:59,372] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:V>T
|
| 189 |
+
[2026-08-23 03:36:31,949] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.2232
|
| 190 |
+
[2026-08-23 03:36:31,950] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=380 | wt=SVDPSAKDVTPSTDGDAGAV | 9332s
|
| 191 |
+
[2026-08-23 03:36:32,903] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain
|
| 192 |
+
[2026-08-23 03:46:48,414] [INFO] [train_post.py:1230] [ep 14] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain
|
| 193 |
+
[2026-08-23 03:47:23,312] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl_prebiotic/subset/high/denovo135_s20.cif
|
| 194 |
+
[2026-08-23 03:47:23,321] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: SVADAAAGASRPPGDTTGGGTPVKPPGAPE... n_res=80
|
| 195 |
+
[2026-08-23 03:47:23,336] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True
|
| 196 |
+
[2026-08-23 03:47:23,336] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True
|
| 197 |
+
[2026-08-23 03:50:27,276] [INFO] [train_post.py:841] Quick-check passed: U=-1302247.6 kcal/mol, initiating dual-path exploration
|
| 198 |
+
[2026-08-23 03:53:34,954] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.328
|
| 199 |
+
[2026-08-23 04:02:20,235] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.09663724899292, 270.3208629488945, 0.0)
|
| 200 |
+
[2026-08-23 04:03:43,188] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 201 |
+
[2026-08-23 04:03:43,822] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:G>T
|
| 202 |
+
[2026-08-23 04:06:15,540] [INFO] [train_post.py:710] Survivor mutant: SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTVTAKGATP (steps=20, Q=0.70, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo135_s20_ep000_0_20.npz
|
| 203 |
+
[2026-08-23 04:06:16,201] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:K>T
|
| 204 |
+
[2026-08-23 04:08:42,158] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=194K, U=1.029e8)
|
| 205 |
+
[2026-08-23 04:08:42,778] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:G>T
|
| 206 |
+
[2026-08-23 04:10:18,031] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=173K, U=1.140e8)
|
| 207 |
+
[2026-08-23 04:10:18,439] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:V>T
|
| 208 |
+
[2026-08-23 04:12:13,067] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=189K, U=1.118e8)
|
| 209 |
+
[2026-08-23 04:12:13,622] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:K>T
|
| 210 |
+
[2026-08-23 04:13:54,689] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 133/400 (T=176K, U=1.007e8)
|
| 211 |
+
[2026-08-23 04:13:54,690] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['66:K>T']
|
| 212 |
+
[2026-08-23 04:13:55,299] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:P>T
|
| 213 |
+
[2026-08-23 04:15:51,009] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 167/400 (T=195K, U=1.018e8)
|
| 214 |
+
[2026-08-23 04:15:51,603] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone
|
| 215 |
+
[2026-08-23 04:15:51,627] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVADAAAGASRPPGDTTGGG... (n_res=80)
|
| 216 |
+
[2026-08-23 04:15:51,650] [INFO] [pseudo_labels.py:75] 伪标签回流: 6 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo.tfrecord（加权后 48 条）
|
| 217 |
+
[2026-08-23 04:15:51,655] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=SVADAAAGASRPPGDTTGGG | 1519s
|
| 218 |
+
[2026-08-23 04:15:53,180] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain
|
| 219 |
+
[2026-08-23 04:24:24,999] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.536705166101456, 289.2440672516823, 0.0)
|
| 220 |
+
[2026-08-23 04:25:53,055] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 221 |
+
[2026-08-23 04:25:53,751] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>T
|
| 222 |
+
[2026-08-23 04:27:46,678] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 166/400 (T=205K, U=1.015e8)
|
| 223 |
+
[2026-08-23 04:27:47,332] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 66:K>T
|
| 224 |
+
[2026-08-23 04:29:42,647] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=181K, U=1.005e8)
|
| 225 |
+
[2026-08-23 04:29:43,060] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 65:V>T;66:K>T
|
| 226 |
+
[2026-08-23 04:31:52,084] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 148/400 (T=194K, U=1.085e8)
|
| 227 |
+
[2026-08-23 04:31:52,085] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['66:K>T']
|
| 228 |
+
[2026-08-23 04:31:52,498] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:G>T
|
| 229 |
+
[2026-08-23 04:33:50,273] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=209K, U=1.006e8)
|
| 230 |
+
[2026-08-23 04:33:50,898] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:V>T
|
| 231 |
+
[2026-08-23 04:36:33,840] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=251K, U=1.053e8)
|
| 232 |
+
[2026-08-23 04:36:34,416] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:V>T
|
| 233 |
+
[2026-08-23 04:38:57,625] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 216/400 (T=237K, U=1.070e8)
|
| 234 |
+
[2026-08-23 04:38:57,626] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['73:V>T']
|
| 235 |
+
[2026-08-23 04:46:11,563] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 292.10997077822685, 0.0)
|
| 236 |
+
[2026-08-23 04:47:34,503] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 237 |
+
[2026-08-23 04:47:34,504] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T
|
| 238 |
+
[2026-08-23 04:47:34,937] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>T
|
| 239 |
+
[2026-08-23 04:49:41,570] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=208K, U=1.212e8)
|
| 240 |
+
[2026-08-23 04:49:41,570] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['69:E>T']
|
| 241 |
+
[2026-08-23 04:49:41,571] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:V>T
|
| 242 |
+
[2026-08-23 04:49:41,571] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:V>T
|
| 243 |
+
[2026-08-23 04:49:41,571] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T
|
| 244 |
+
[2026-08-23 04:49:41,572] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T
|
| 245 |
+
[2026-08-23 04:52:34,582] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0)
|
| 246 |
+
[2026-08-23 04:53:56,705] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 247 |
+
[2026-08-23 04:53:56,706] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:V>T
|
| 248 |
+
[2026-08-23 04:53:56,706] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:V>T
|
| 249 |
+
[2026-08-23 04:53:56,706] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T
|
| 250 |
+
[2026-08-23 04:55:30,221] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0)
|
| 251 |
+
[2026-08-23 04:56:58,845] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 252 |
+
[2026-08-23 04:56:58,845] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T
|
| 253 |
+
[2026-08-23 04:56:58,846] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T
|
| 254 |
+
[2026-08-23 04:56:59,464] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 26:P>T;27:G>T
|
| 255 |
+
[2026-08-23 05:00:11,725] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 348/400 (T=260K, U=1.035e8)
|
| 256 |
+
[2026-08-23 05:00:11,726] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['27:G>T']
|
| 257 |
+
[2026-08-23 05:00:11,727] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T
|
| 258 |
+
[2026-08-23 05:03:05,024] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 260.0, 0.0)
|
| 259 |
+
[2026-08-23 05:04:27,396] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 260 |
+
[2026-08-23 05:15:28,856] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=420 | wt=SVADAAAGASRPPGDTTGGG | 5096s
|
| 261 |
+
[2026-08-23 05:15:29,652] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain
|
| 262 |
+
[2026-08-23 05:19:55,282] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 315.8130227327347, 0.0)
|
| 263 |
+
[2026-08-23 05:21:20,183] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 264 |
+
[2026-08-23 05:21:20,184] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T
|
| 265 |
+
[2026-08-23 05:21:20,821] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:V>T
|
| 266 |
+
[2026-08-23 05:23:29,643] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 128/400 (T=192K, U=1.015e8)
|
| 267 |
+
[2026-08-23 05:23:29,644] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['73:V>T']
|
| 268 |
+
[2026-08-23 05:23:30,302] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>T
|
| 269 |
+
[2026-08-23 05:25:43,421] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=211K, U=1.004e8)
|
| 270 |
+
[2026-08-23 05:28:44,107] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 260.0, 0.0)
|
| 271 |
+
[2026-08-23 05:30:06,874] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 272 |
+
[2026-08-23 05:30:06,874] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T
|
| 273 |
+
[2026-08-23 05:30:07,483] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>T
|
| 274 |
+
[2026-08-23 05:31:44,964] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 134/400 (T=172K, U=1.004e8)
|
| 275 |
+
[2026-08-23 05:31:44,965] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=base): ['69:E>T']
|
| 276 |
+
[2026-08-23 05:31:44,966] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>T
|
| 277 |
+
[2026-08-23 05:31:44,966] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>T
|
| 278 |
+
[2026-08-23 05:33:20,411] [INFO] [train_post.py:1230] [ep 14] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain
|
| 279 |
+
[2026-08-23 05:33:32,566] [INFO] [structure.py:108] [structure] engine from_mmcif 失败(ValueError: mmCIF missing _atom_site.label_alt_id)，走纯 python 解析: /public/home/redelectricity/spice/data/data_efficiency/soup_rl_prebiotic/subset/high/denovo155_s20.cif
|
| 280 |
+
[2026-08-23 05:33:32,576] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: AKDEPDAVVETPGSPERGPSTVRTGKGRRG... n_res=80
|
| 281 |
+
[2026-08-23 05:33:32,592] [INFO] [train_post.py:808] [self-check] reward normalization: True | reward ±10 clip: True | clamp A+B: True | place_sidechain: True | pred_ca default: True
|
| 282 |
+
[2026-08-23 05:33:32,592] [INFO] [train_post.py:809] [self-check] sac safeguards: u_hist normalization: True | input sanitization: True | y/q clip: True | q clip: True | y fallback: True | NaN gradient zeroing: True
|
| 283 |
+
[2026-08-23 05:36:34,088] [INFO] [train_post.py:841] Quick-check passed: U=-1341462.3 kcal/mol, initiating dual-path exploration
|
| 284 |
+
[2026-08-23 05:39:53,360] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.304
|
| 285 |
+
[2026-08-23 05:48:48,646] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.77806855738163, 268.17135190963745, 0.0)
|
| 286 |
+
[2026-08-23 05:50:17,493] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa)
|
| 287 |
+
[2026-08-23 05:50:18,146] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:P>E;7:A>E
|
| 288 |
+
[2026-08-23 05:53:13,261] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 297/400 (T=267K, U=1.115e8)
|
| 289 |
+
[2026-08-23 05:53:13,873] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:T>K
|
| 290 |
+
[2026-08-23 05:55:39,786] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=228K, U=1.012e8)
|
| 291 |
+
[2026-08-23 05:55:40,387] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:T>D
|
| 292 |
+
[2026-08-23 05:58:07,208] [INFO] [train_post.py:710] Survivor mutant: AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDTAATGPD (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo155_s20_ep000_0_20.npz
|
| 293 |
+
[2026-08-23 05:58:07,783] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:A>D
|
| 294 |
+
[2026-08-23 06:01:22,858] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 338/400 (T=268K, U=1.040e8)
|
| 295 |
+
[2026-08-23 06:01:23,530] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:A>T
|
| 296 |
+
[2026-08-23 06:03:28,737] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 177/400 (T=200K, U=1.130e8)
|
| 297 |
+
[2026-08-23 06:03:29,386] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 43:T>D;60:P>E
|
| 298 |
+
[2026-08-23 06:05:59,665] [INFO] [train_post.py:710] Survivor mutant: AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPADPPAAVKGSPVTAPGVAEPRVVKVERRDPKDTAATGPT (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo155_s20_ep000_1_20.npz
|
| 299 |
+
[2026-08-23 06:06:00,083] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:T>E
|
| 300 |
+
[2026-08-23 06:08:57,691] [INFO] [train_post.py:710] Survivor mutant: AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDEAATGPT (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo_labels/pseudo_soup_denovo155_s20_ep000_2_20.npz
|
| 301 |
+
[2026-08-23 06:08:58,234] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone
|
| 302 |
+
[2026-08-23 06:08:58,259] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDEPDAVVETPGSPERGPS... (n_res=80)
|
| 303 |
+
[2026-08-23 06:08:58,284] [INFO] [pseudo_labels.py:75] 伪标签回流: 9 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/pseudo.tfrecord（加权后 72 条）
|
| 304 |
+
[2026-08-23 06:08:58,288] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=AKDEPDAVVETPGSPERGPS | 1939s
|
| 305 |
+
[2026-08-23 06:08:59,318] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain
|
| 306 |
+
[2026-08-23 06:13:20,522] [ERROR] [train_post.py:1031] [ep 1] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
|
| 307 |
+
[2026-08-23 06:14:55,977] [ERROR] [train_post.py:1031] [ep 2] Failed to build parent structure, skipping sign=-1: Engine build/equilibrate failed: Unable to find AA mapping
|
soup/prebiotic10/low/checkpoints/posttrain/model_ep0000.weights.h5
ADDED
|
@@ -0,0 +1,3 @@
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soup/prebiotic10/low/checkpoints/posttrain/model_ep0010.weights.h5
ADDED
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soup/prebiotic10/low/checkpoints/posttrain/model_ep0014.weights.h5
ADDED
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size 20301232
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soup/prebiotic10/low/checkpoints/posttrain/sac_ep0000_actor.weights.h5
ADDED
|
@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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size 1411752
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soup/prebiotic10/low/checkpoints/posttrain/sac_ep0000_critic.weights.h5
ADDED
|
@@ -0,0 +1,3 @@
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|
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|
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version https://git-lfs.github.com/spec/v1
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|
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size 1719784
|
soup/prebiotic10/low/checkpoints/posttrain/sac_ep0000_critic_target.weights.h5
ADDED
|
@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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size 1719784
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soup/prebiotic10/low/checkpoints/posttrain/sac_ep0000_log_alpha.npy
ADDED
|
@@ -0,0 +1,3 @@
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|
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version https://git-lfs.github.com/spec/v1
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size 132
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soup/prebiotic10/low/checkpoints/posttrain/sac_ep0010_actor.weights.h5
ADDED
|
@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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size 1411752
|
soup/prebiotic10/low/checkpoints/posttrain/sac_ep0010_critic.weights.h5
ADDED
|
@@ -0,0 +1,3 @@
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version https://git-lfs.github.com/spec/v1
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size 1719784
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