diff --git a/.gitattributes b/.gitattributes index 90060f17fc46b5b9001381adad1031d568499f6f..2bfd4af9382a31b2f83bd359e4ed3191901e6efc 100644 --- a/.gitattributes +++ b/.gitattributes @@ -55,3 +55,5 @@ soup/full20/high/pseudo.tfrecord filter=lfs diff=lfs merge=lfs -text soup/full20/low/pseudo.tfrecord filter=lfs diff=lfs merge=lfs -text soup/probiotic10/high/pseudo.tfrecord filter=lfs diff=lfs merge=lfs -text soup/probiotic10/low/pseudo.tfrecord filter=lfs diff=lfs merge=lfs -text +soup/prebiotic10/high/pseudo.tfrecord filter=lfs diff=lfs merge=lfs -text +soup/prebiotic10/low/pseudo.tfrecord filter=lfs diff=lfs merge=lfs -text diff --git a/soup/prebiotic10/high/checkpoints/posttrain/model_ep0000.weights.h5 b/soup/prebiotic10/high/checkpoints/posttrain/model_ep0000.weights.h5 new file mode 100644 index 0000000000000000000000000000000000000000..e87dd57e8d72c667064d0c215de3fb429588864e --- /dev/null +++ b/soup/prebiotic10/high/checkpoints/posttrain/model_ep0000.weights.h5 @@ -0,0 +1,3 @@ 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sha256:dc6d8d389bb784a166bd3e0218963a9220e84fd0199ba1246963849a8e99f7f5 +size 1719784 diff --git a/soup/prebiotic10/high/checkpoints/posttrain/sac_ep0014_log_alpha.npy b/soup/prebiotic10/high/checkpoints/posttrain/sac_ep0014_log_alpha.npy new file mode 100644 index 0000000000000000000000000000000000000000..09ec66f4ff6574fa3d8f48a067b2e3317b06549e --- /dev/null +++ b/soup/prebiotic10/high/checkpoints/posttrain/sac_ep0014_log_alpha.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6c253d628f1b90353406a807dcb3dcfa046fda71ae67f1b287e3cc0104b933ca +size 132 diff --git a/soup/prebiotic10/high/denovo107_s20.cif b/soup/prebiotic10/high/denovo107_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..acfd65d1e47d6e6aa1001b0abbbb22f3558d43e1 --- /dev/null +++ b/soup/prebiotic10/high/denovo107_s20.cif @@ -0,0 +1,621 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ARG A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ARG A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ARG A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ARG A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ARG A 1 2.055 -0.779 -1.228 1.00 0.00 +ATOM 6 C CG ARG A 1 0.978 -0.982 -2.303 1.00 0.00 +ATOM 7 C CD ARG A 1 1.112 0.075 -3.425 1.00 0.00 +ATOM 8 N NE ARG A 1 1.339 1.407 -2.851 1.00 0.00 +ATOM 9 C CZ ARG A 1 2.809 1.775 -3.142 1.00 0.00 +ATOM 10 N NH1 ARG A 1 3.091 2.943 -3.577 1.00 0.00 +ATOM 11 N NH2 ARG A 1 3.893 0.880 -2.714 1.00 0.00 +ATOM 12 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 13 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 14 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 15 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 16 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 17 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 18 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 19 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 20 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 21 N N SER A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 22 C CA SER A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 23 C C SER A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 24 O O SER A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 25 C CB SER A 3 4.793 4.277 -4.284 1.00 0.00 +ATOM 26 O OG SER A 3 3.466 4.077 -4.803 1.00 0.00 +ATOM 27 N N GLY A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 28 C CA GLY A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 29 C C GLY A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 30 O O GLY A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 31 N N ASP A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 32 C CA ASP A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 33 C C ASP A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 34 O O ASP A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 35 C CB ASP A 5 3.607 6.140 -9.710 1.00 0.00 +ATOM 36 C CG ASP A 5 3.814 4.804 -9.067 1.00 0.00 +ATOM 37 O OD1 ASP A 5 4.586 4.666 -8.121 1.00 0.00 +ATOM 38 O OD2 ASP A 5 3.428 3.602 -9.784 1.00 0.00 +ATOM 39 N N ARG A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA ARG A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C ARG A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O ARG A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB ARG A 6 -0.376 4.406 -7.315 1.00 0.00 +ATOM 44 C CG ARG A 6 0.878 3.675 -7.816 1.00 0.00 +ATOM 45 C CD ARG A 6 0.580 2.899 -9.121 1.00 0.00 +ATOM 46 N NE ARG A 6 -0.696 2.182 -9.012 1.00 0.00 +ATOM 47 C CZ ARG A 6 -1.702 2.919 -9.920 1.00 0.00 +ATOM 48 N NH1 ARG A 6 -2.463 2.245 -10.695 1.00 0.00 +ATOM 49 N NH2 ARG A 6 -1.945 4.357 -9.739 1.00 0.00 +ATOM 50 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 51 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 52 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 53 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 54 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 55 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 56 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 57 N N GLU A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 58 C CA GLU A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 59 C C GLU A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 60 O O GLU A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 61 C CB GLU A 8 -0.666 0.524 -1.189 1.00 0.00 +ATOM 62 C CG GLU A 8 -0.236 -0.477 -2.282 1.00 0.00 +ATOM 63 C CD GLU A 8 0.426 0.271 -3.454 1.00 0.00 +ATOM 64 O OE1 GLU A 8 -0.269 0.746 -4.334 1.00 0.00 +ATOM 65 O OE2 GLU A 8 1.833 0.151 -3.663 1.00 0.00 +ATOM 66 N N PRO A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 67 C CA PRO A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 68 C C PRO A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 69 O O PRO A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 70 C CB PRO A 9 -4.830 1.419 1.450 1.00 0.00 +ATOM 71 C CG PRO A 9 -4.810 1.129 -0.069 1.00 0.00 +ATOM 72 C CD PRO A 9 -5.405 -0.267 -0.284 1.00 0.00 +ATOM 73 N N PRO A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 74 C CA PRO A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 75 C C PRO A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 76 O O PRO A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 77 C CB PRO A 10 -4.670 -2.670 3.717 1.00 0.00 +ATOM 78 C CG PRO A 10 -5.252 -2.293 2.335 1.00 0.00 +ATOM 79 C CD PRO A 10 -4.854 -0.842 2.043 1.00 0.00 +ATOM 80 N N GLU A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 81 C CA GLU A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 82 C C GLU A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 83 O O GLU A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 84 C CB GLU A 11 0.222 -1.968 6.413 1.00 0.00 +ATOM 85 C CG GLU A 11 -1.038 -2.574 7.070 1.00 0.00 +ATOM 86 C CD GLU A 11 -0.746 -2.943 8.536 1.00 0.00 +ATOM 87 O OE1 GLU A 11 -0.241 -4.020 8.795 1.00 0.00 +ATOM 88 O OE2 GLU A 11 -1.326 -2.171 9.587 1.00 0.00 +ATOM 89 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 90 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 91 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 92 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 93 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 94 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 95 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 96 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 97 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 98 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 99 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 100 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 101 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 102 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 103 N N GLU A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 104 C CA GLU A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 105 C C GLU A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 106 O O GLU A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 107 C CB GLU A 14 6.706 -0.838 4.847 1.00 0.00 +ATOM 108 C CG GLU A 14 6.421 -2.050 3.934 1.00 0.00 +ATOM 109 C CD GLU A 14 7.312 -1.990 2.680 1.00 0.00 +ATOM 110 O OE1 GLU A 14 6.953 -1.336 1.718 1.00 0.00 +ATOM 111 O OE2 GLU A 14 8.386 -2.919 2.532 1.00 0.00 +ATOM 112 N N SER A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 113 C CA SER A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 114 C C SER A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 115 O O SER A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 116 C CB SER A 15 8.904 3.909 3.860 1.00 0.00 +ATOM 117 O OG SER A 15 7.843 4.299 4.750 1.00 0.00 +ATOM 118 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 123 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 124 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 125 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 126 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 127 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 128 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 129 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 130 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 131 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 132 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 133 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 134 N N PRO A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 135 C CA PRO A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 136 C C PRO A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 137 O O PRO A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 138 C CB PRO A 18 13.323 -1.424 12.993 1.00 0.00 +ATOM 139 C CG PRO A 18 11.807 -1.726 13.067 1.00 0.00 +ATOM 140 C CD PRO A 18 11.217 -1.485 11.673 1.00 0.00 +ATOM 141 N N GLU A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 142 C CA GLU A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 143 C C GLU A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 144 O O GLU A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 145 C CB GLU A 19 16.146 -3.534 8.756 1.00 0.00 +ATOM 146 C CG GLU A 19 16.515 -2.133 9.290 1.00 0.00 +ATOM 147 C CD GLU A 19 17.620 -1.508 8.421 1.00 0.00 +ATOM 148 O OE1 GLU A 19 18.787 -1.769 8.651 1.00 0.00 +ATOM 149 O OE2 GLU A 19 17.306 -0.414 7.559 1.00 0.00 +ATOM 150 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 151 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 152 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 153 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 154 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 155 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 156 N N GLY A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 157 C CA GLY A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 158 C C GLY A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 159 O O GLY A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 160 N N GLU A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 161 C CA GLU A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 162 C C GLU A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 163 O O GLU A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 164 C CB GLU A 22 10.710 -10.174 12.853 1.00 0.00 +ATOM 165 C CG GLU A 22 11.485 -10.466 14.156 1.00 0.00 +ATOM 166 C CD GLU A 22 11.927 -11.940 14.190 1.00 0.00 +ATOM 167 O OE1 GLU A 22 11.158 -12.790 14.600 1.00 0.00 +ATOM 168 O OE2 GLU A 22 13.307 -12.267 14.028 1.00 0.00 +ATOM 169 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 170 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 171 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 172 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 173 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 174 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 175 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 176 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 177 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 178 N N ARG A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 179 C CA ARG A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 180 C C ARG A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 181 O O ARG A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 182 C CB ARG A 24 6.275 -11.658 12.898 1.00 0.00 +ATOM 183 C CG ARG A 24 7.630 -11.206 12.335 1.00 0.00 +ATOM 184 C CD ARG A 24 8.728 -12.255 12.632 1.00 0.00 +ATOM 185 N NE ARG A 24 8.627 -12.727 14.018 1.00 0.00 +ATOM 186 C CZ ARG A 24 8.093 -14.173 13.960 1.00 0.00 +ATOM 187 N NH1 ARG A 24 8.639 -15.075 14.681 1.00 0.00 +ATOM 188 N NH2 ARG A 24 6.834 -14.468 13.262 1.00 0.00 +ATOM 189 N N SER A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 190 C CA SER A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 191 C C SER A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 192 O O SER A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 193 C CB SER A 25 3.953 -12.851 18.283 1.00 0.00 +ATOM 194 O OG SER A 25 2.855 -12.693 17.368 1.00 0.00 +ATOM 195 N N ARG A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 196 C CA ARG A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 197 C C ARG A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 198 O O ARG A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 199 C CB ARG A 26 8.120 -16.686 17.542 1.00 0.00 +ATOM 200 C CG ARG A 26 8.846 -15.534 18.251 1.00 0.00 +ATOM 201 C CD ARG A 26 9.212 -15.922 19.703 1.00 0.00 +ATOM 202 N NE ARG A 26 8.081 -16.593 20.356 1.00 0.00 +ATOM 203 C CZ ARG A 26 8.462 -18.082 20.490 1.00 0.00 +ATOM 204 N NH1 ARG A 26 8.248 -18.690 21.593 1.00 0.00 +ATOM 205 N NH2 ARG A 26 8.855 -18.854 19.303 1.00 0.00 +ATOM 206 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 207 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 208 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 209 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 210 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 211 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 212 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 213 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 214 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 215 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 216 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 217 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 218 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 219 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 220 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 221 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 222 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 223 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 224 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 225 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 226 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 227 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 228 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 229 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 230 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 231 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 232 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 233 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 234 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 235 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 236 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 237 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 238 N N THR A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 239 C CA THR A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 240 C C THR A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 241 O O THR A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 242 C CB THR A 31 -2.516 -19.736 19.304 1.00 0.00 +ATOM 243 O OG1 THR A 31 -2.125 -18.356 19.188 1.00 0.00 +ATOM 244 C CG2 THR A 31 -1.370 -20.632 18.788 1.00 0.00 +ATOM 245 N N ALA A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 246 C CA ALA A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 247 C C ALA A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 248 O O ALA A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 249 C CB ALA A 32 -6.196 -22.740 21.010 1.00 0.00 +ATOM 250 N N GLY A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 251 C CA GLY A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 252 C C GLY A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 253 O O GLY A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 254 N N SER A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 255 C CA SER A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 256 C C SER A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 257 O O SER A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 258 C CB SER A 34 -0.641 -25.832 20.394 1.00 0.00 +ATOM 259 O OG SER A 34 -0.125 -25.619 21.720 1.00 0.00 +ATOM 260 N N GLU A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 261 C CA GLU A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 262 C C GLU A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 263 O O GLU A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 264 C CB GLU A 35 -2.648 -31.180 20.606 1.00 0.00 +ATOM 265 C CG GLU A 35 -3.761 -30.351 21.283 1.00 0.00 +ATOM 266 C CD GLU A 35 -4.973 -30.224 20.344 1.00 0.00 +ATOM 267 O OE1 GLU A 35 -4.995 -29.341 19.506 1.00 0.00 +ATOM 268 O OE2 GLU A 35 -6.176 -30.933 20.644 1.00 0.00 +ATOM 269 N N GLU A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 270 C CA GLU A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 271 C C GLU A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 272 O O GLU A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 273 C CB GLU A 36 -3.480 -31.571 15.632 1.00 0.00 +ATOM 274 C CG GLU A 36 -4.289 -31.538 16.947 1.00 0.00 +ATOM 275 C CD GLU A 36 -5.091 -30.228 17.043 1.00 0.00 +ATOM 276 O OE1 GLU A 36 -4.559 -29.228 17.488 1.00 0.00 +ATOM 277 O OE2 GLU A 36 -6.511 -30.259 16.897 1.00 0.00 +ATOM 278 N N LYS A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 279 C CA LYS A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 280 C C LYS A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 281 O O LYS A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 282 C CB LYS A 37 -4.761 -27.476 13.544 1.00 0.00 +ATOM 283 C CG LYS A 37 -6.134 -27.773 14.209 1.00 0.00 +ATOM 284 C CD LYS A 37 -6.077 -29.103 14.977 1.00 0.00 +ATOM 285 C CE LYS A 37 -6.529 -28.867 16.433 1.00 0.00 +ATOM 286 N NZ LYS A 37 -5.366 -28.549 17.272 1.00 0.00 +ATOM 287 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 288 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 289 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 290 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 291 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 292 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 293 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 294 N N SER A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 295 C CA SER A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 296 C C SER A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 297 O O SER A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 298 C CB SER A 39 0.345 -25.909 19.692 1.00 0.00 +ATOM 299 O OG SER A 39 0.126 -24.644 19.044 1.00 0.00 +ATOM 300 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 301 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 302 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 303 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 304 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 305 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 306 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 307 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 308 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 309 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 310 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 311 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 312 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 313 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 314 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 315 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 316 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 317 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 318 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 319 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 320 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 321 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 322 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 323 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 324 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 325 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 326 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 327 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 328 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 329 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 330 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 331 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 332 N N LYS A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 333 C CA LYS A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 334 C C LYS A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 335 O O LYS A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 336 C CB LYS A 44 -8.360 -17.376 22.746 1.00 0.00 +ATOM 337 C CG LYS A 44 -7.880 -16.428 21.610 1.00 0.00 +ATOM 338 C CD LYS A 44 -6.939 -17.176 20.654 1.00 0.00 +ATOM 339 C CE LYS A 44 -7.465 -17.035 19.211 1.00 0.00 +ATOM 340 N NZ LYS A 44 -8.367 -18.152 18.897 1.00 0.00 +ATOM 341 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 342 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 343 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 344 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 345 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 346 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 347 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 348 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 349 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 350 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 351 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 352 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 353 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 354 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 355 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 360 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 361 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 362 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 363 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 364 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 365 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 366 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 367 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 368 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 369 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 370 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 371 N N THR A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 372 C CA THR A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 373 C C THR A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 374 O O THR A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 375 C CB THR A 49 -11.338 -8.549 7.912 1.00 0.00 +ATOM 376 O OG1 THR A 49 -11.152 -9.934 7.566 1.00 0.00 +ATOM 377 C CG2 THR A 49 -10.997 -7.672 6.689 1.00 0.00 +ATOM 378 N N PRO A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 379 C CA PRO A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 380 C C PRO A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 381 O O PRO A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 382 C CB PRO A 50 -16.420 -6.762 6.404 1.00 0.00 +ATOM 383 C CG PRO A 50 -16.399 -7.594 7.708 1.00 0.00 +ATOM 384 C CD PRO A 50 -14.978 -7.528 8.278 1.00 0.00 +ATOM 385 N N ARG A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 386 C CA ARG A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 387 C C ARG A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 388 O O ARG A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 389 C CB ARG A 51 -17.187 -2.088 4.915 1.00 0.00 +ATOM 390 C CG ARG A 51 -17.709 -3.229 4.030 1.00 0.00 +ATOM 391 C CD ARG A 51 -17.381 -2.967 2.541 1.00 0.00 +ATOM 392 N NE ARG A 51 -17.670 -1.571 2.189 1.00 0.00 +ATOM 393 C CZ ARG A 51 -16.309 -0.868 1.999 1.00 0.00 +ATOM 394 N NH1 ARG A 51 -16.131 -0.104 0.991 1.00 0.00 +ATOM 395 N NH2 ARG A 51 -15.309 -0.893 3.075 1.00 0.00 +ATOM 396 N N ASP A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 397 C CA ASP A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 398 C C ASP A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 399 O O ASP A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 400 C CB ASP A 52 -18.801 -1.661 9.831 1.00 0.00 +ATOM 401 C CG ASP A 52 -19.068 -0.731 8.688 1.00 0.00 +ATOM 402 O OD1 ASP A 52 -19.156 0.483 8.862 1.00 0.00 +ATOM 403 O OD2 ASP A 52 -19.615 -1.261 7.452 1.00 0.00 +ATOM 404 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 405 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 406 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 407 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 408 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 409 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 410 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 411 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 412 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 413 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 414 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 415 N N LYS A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 416 C CA LYS A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 417 C C LYS A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 418 O O LYS A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 419 C CB LYS A 55 -26.771 0.210 8.604 1.00 0.00 +ATOM 420 C CG LYS A 55 -26.715 -1.160 9.335 1.00 0.00 +ATOM 421 C CD LYS A 55 -25.837 -2.147 8.553 1.00 0.00 +ATOM 422 C CE LYS A 55 -24.749 -2.712 9.490 1.00 0.00 +ATOM 423 N NZ LYS A 55 -23.545 -1.875 9.419 1.00 0.00 +ATOM 424 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 425 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 426 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 427 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 428 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 429 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 430 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 431 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 432 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 433 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 434 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 435 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 436 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 437 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 438 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 439 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 440 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 441 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 442 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 443 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 444 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 445 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 446 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 447 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 448 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 449 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 450 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 451 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 452 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 453 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 454 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 455 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 456 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 457 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 458 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 459 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 460 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 461 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 462 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 463 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 464 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 465 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 466 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 467 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 468 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 469 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 470 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 471 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 472 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 473 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 474 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 475 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 476 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 477 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 478 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 479 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 480 N N GLU A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 481 C CA GLU A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 482 C C GLU A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 483 O O GLU A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 484 C CB GLU A 64 -32.951 15.395 17.128 1.00 0.00 +ATOM 485 C CG GLU A 64 -34.371 15.973 17.309 1.00 0.00 +ATOM 486 C CD GLU A 64 -35.217 15.037 18.191 1.00 0.00 +ATOM 487 O OE1 GLU A 64 -35.797 14.095 17.684 1.00 0.00 +ATOM 488 O OE2 GLU A 64 -35.557 15.436 19.519 1.00 0.00 +ATOM 489 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 490 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 491 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 492 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 493 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 494 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 495 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 496 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 497 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 498 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 499 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 500 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 501 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 502 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 503 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 504 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 505 N N VAL A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 506 C CA VAL A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 507 C C VAL A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 508 O O VAL A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 509 C CB VAL A 67 -28.343 15.567 19.094 1.00 0.00 +ATOM 510 C CG2 VAL A 67 -29.621 15.404 19.955 1.00 0.00 +ATOM 511 C CG1 VAL A 67 -27.639 16.886 19.473 1.00 0.00 +ATOM 512 N N PRO A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 513 C CA PRO A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 514 C C PRO A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 515 O O PRO A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 516 C CB PRO A 68 -26.574 16.376 23.524 1.00 0.00 +ATOM 517 C CG PRO A 68 -28.061 16.163 23.157 1.00 0.00 +ATOM 518 C CD PRO A 68 -28.115 15.656 21.712 1.00 0.00 +ATOM 519 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 520 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 521 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 522 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 523 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 524 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 525 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 526 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 527 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 528 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 529 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 530 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 531 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 532 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 533 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 534 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 535 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 536 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 537 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 538 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 539 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 540 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 541 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 542 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 543 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 544 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 545 N N ARG A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 546 C CA ARG A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 547 C C ARG A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 548 O O ARG A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 549 C CB ARG A 73 -30.751 6.846 21.422 1.00 0.00 +ATOM 550 C CG ARG A 73 -30.989 8.292 21.880 1.00 0.00 +ATOM 551 C CD ARG A 73 -31.621 8.327 23.292 1.00 0.00 +ATOM 552 N NE ARG A 73 -32.696 7.334 23.398 1.00 0.00 +ATOM 553 C CZ ARG A 73 -32.171 6.202 24.307 1.00 0.00 +ATOM 554 N NH1 ARG A 73 -32.923 5.736 25.229 1.00 0.00 +ATOM 555 N NH2 ARG A 73 -30.916 5.513 23.978 1.00 0.00 +ATOM 556 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 557 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 558 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 559 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 560 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 561 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 562 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 563 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 564 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 565 N N SER A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 566 C CA SER A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 567 C C SER A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 568 O O SER A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 569 C CB SER A 76 -27.887 9.234 11.579 1.00 0.00 +ATOM 570 O OG SER A 76 -28.776 9.338 12.705 1.00 0.00 +ATOM 571 N N LYS A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 572 C CA LYS A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 573 C C LYS A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 574 O O LYS A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 575 C CB LYS A 77 -25.473 13.144 12.617 1.00 0.00 +ATOM 576 C CG LYS A 77 -25.802 12.688 14.067 1.00 0.00 +ATOM 577 C CD LYS A 77 -26.736 11.468 14.043 1.00 0.00 +ATOM 578 C CE LYS A 77 -26.108 10.332 14.876 1.00 0.00 +ATOM 579 N NZ LYS A 77 -25.279 9.479 14.014 1.00 0.00 +ATOM 580 N N ASP A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 581 C CA ASP A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 582 C C ASP A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 583 O O ASP A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 584 C CB ASP A 78 -20.042 13.534 12.683 1.00 0.00 +ATOM 585 C CG ASP A 78 -20.666 14.852 13.024 1.00 0.00 +ATOM 586 O OD1 ASP A 78 -21.686 15.239 12.459 1.00 0.00 +ATOM 587 O OD2 ASP A 78 -19.877 15.853 13.720 1.00 0.00 +ATOM 588 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 589 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 590 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 591 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 592 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 593 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 594 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 595 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 596 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 597 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 598 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 599 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 600 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 601 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 602 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 603 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 604 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 605 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/prebiotic10/high/denovo133_s20.cif b/soup/prebiotic10/high/denovo133_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..ef787ca02ae0075b73b3a384786f76631344883f --- /dev/null +++ b/soup/prebiotic10/high/denovo133_s20.cif @@ -0,0 +1,564 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 14 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 19 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 20 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 21 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 22 N N PRO A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA PRO A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C PRO A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O PRO A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB PRO A 4 6.141 8.579 -5.793 1.00 0.00 +ATOM 27 C CG PRO A 4 6.989 7.303 -5.581 1.00 0.00 +ATOM 28 C CD PRO A 4 7.534 6.874 -6.948 1.00 0.00 +ATOM 29 N N SER A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA SER A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C SER A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O SER A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB SER A 5 3.592 6.189 -9.698 1.00 0.00 +ATOM 34 O OG SER A 5 4.138 5.050 -9.009 1.00 0.00 +ATOM 35 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 40 N N LYS A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 41 C CA LYS A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 42 C C LYS A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 43 O O LYS A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 44 C CB LYS A 7 -1.471 5.331 -2.608 1.00 0.00 +ATOM 45 C CG LYS A 7 -2.898 4.899 -3.048 1.00 0.00 +ATOM 46 C CD LYS A 7 -3.073 5.098 -4.561 1.00 0.00 +ATOM 47 C CE LYS A 7 -3.540 3.773 -5.197 1.00 0.00 +ATOM 48 N NZ LYS A 7 -2.376 2.987 -5.625 1.00 0.00 +ATOM 49 N N ASP A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 50 C CA ASP A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 51 C C ASP A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 52 O O ASP A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 53 C CB ASP A 8 -0.620 0.567 -1.146 1.00 0.00 +ATOM 54 C CG ASP A 8 0.312 0.329 -2.294 1.00 0.00 +ATOM 55 O OD1 ASP A 8 -0.022 -0.364 -3.252 1.00 0.00 +ATOM 56 O OD2 ASP A 8 1.733 0.571 -2.118 1.00 0.00 +ATOM 57 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 62 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 63 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 64 N N ALA A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA ALA A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C ALA A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O ALA A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 C CB ALA A 10 -4.660 -2.679 3.725 1.00 0.00 +ATOM 69 N N PRO A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 70 C CA PRO A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 71 C C PRO A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 72 O O PRO A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 73 C CB PRO A 11 0.133 -2.010 6.401 1.00 0.00 +ATOM 74 C CG PRO A 11 -1.254 -2.354 6.993 1.00 0.00 +ATOM 75 C CD PRO A 11 -1.373 -3.881 7.039 1.00 0.00 +ATOM 76 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 77 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 78 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 79 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 80 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 81 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 82 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 87 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 88 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 89 N N ASP A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA ASP A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C ASP A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O ASP A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB ASP A 14 6.721 -0.889 4.792 1.00 0.00 +ATOM 94 C CG ASP A 14 7.227 -1.730 3.661 1.00 0.00 +ATOM 95 O OD1 ASP A 14 6.468 -2.151 2.792 1.00 0.00 +ATOM 96 O OD2 ASP A 14 8.517 -2.384 3.784 1.00 0.00 +ATOM 97 N N GLY A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 98 C CA GLY A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 99 C C GLY A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 100 O O GLY A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 101 N N ASP A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 102 C CA ASP A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 103 C C ASP A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 104 O O ASP A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 105 C CB ASP A 16 10.240 3.844 8.815 1.00 0.00 +ATOM 106 C CG ASP A 16 8.958 3.135 9.126 1.00 0.00 +ATOM 107 O OD1 ASP A 16 8.034 3.106 8.316 1.00 0.00 +ATOM 108 O OD2 ASP A 16 8.636 2.820 10.506 1.00 0.00 +ATOM 109 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 110 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 111 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 112 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 113 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 114 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 115 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 116 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 117 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 118 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 119 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 120 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 121 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 122 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 123 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 124 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 125 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 126 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 127 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 128 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 129 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 130 N N ASP A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 131 C CA ASP A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 132 C C ASP A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 133 O O ASP A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 134 C CB ASP A 21 11.755 -5.699 15.962 1.00 0.00 +ATOM 135 C CG ASP A 21 11.433 -4.840 14.778 1.00 0.00 +ATOM 136 O OD1 ASP A 21 12.321 -4.392 14.056 1.00 0.00 +ATOM 137 O OD2 ASP A 21 10.131 -4.202 14.696 1.00 0.00 +ATOM 138 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 139 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 140 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 141 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 142 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 143 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 144 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 145 N N ALA A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 146 C CA ALA A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 147 C C ALA A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 148 O O ALA A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 149 C CB ALA A 23 7.036 -6.186 13.719 1.00 0.00 +ATOM 150 N N SER A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 151 C CA SER A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 152 C C SER A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 153 O O SER A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 154 C CB SER A 24 6.284 -11.638 12.921 1.00 0.00 +ATOM 155 O OG SER A 24 7.698 -11.590 12.656 1.00 0.00 +ATOM 156 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 157 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 158 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 159 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 160 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 161 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 162 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 163 N N THR A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 164 C CA THR A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 165 C C THR A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 166 O O THR A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 167 C CB THR A 26 8.102 -16.655 17.498 1.00 0.00 +ATOM 168 O OG1 THR A 26 8.748 -15.763 18.425 1.00 0.00 +ATOM 169 C CG2 THR A 26 8.524 -18.105 17.813 1.00 0.00 +ATOM 170 N N LYS A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 171 C CA LYS A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 172 C C LYS A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 173 O O LYS A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 174 C CB LYS A 27 4.775 -18.589 20.889 1.00 0.00 +ATOM 175 C CG LYS A 27 3.790 -18.905 19.728 1.00 0.00 +ATOM 176 C CD LYS A 27 2.338 -18.749 20.203 1.00 0.00 +ATOM 177 C CE LYS A 27 1.596 -17.780 19.260 1.00 0.00 +ATOM 178 N NZ LYS A 27 1.712 -16.405 19.764 1.00 0.00 +ATOM 179 N N LYS A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 180 C CA LYS A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 181 C C LYS A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 182 O O LYS A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 183 C CB LYS A 28 6.921 -23.121 19.981 1.00 0.00 +ATOM 184 C CG LYS A 28 7.357 -23.226 21.470 1.00 0.00 +ATOM 185 C CD LYS A 28 7.475 -21.825 22.091 1.00 0.00 +ATOM 186 C CE LYS A 28 6.613 -21.762 23.368 1.00 0.00 +ATOM 187 N NZ LYS A 28 5.261 -21.296 23.036 1.00 0.00 +ATOM 188 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 189 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 190 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 191 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 192 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 193 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 194 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 195 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 196 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 197 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 198 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 199 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 200 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 201 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 202 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 203 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 204 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 205 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 206 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 207 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 208 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 209 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 210 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 211 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 212 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 213 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 214 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 215 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 216 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 217 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 218 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 219 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 220 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 221 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 222 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 223 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 224 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 225 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 226 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 227 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 228 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 229 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 230 N N GLY A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 231 C CA GLY A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 232 C C GLY A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 233 O O GLY A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 234 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 235 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 236 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 237 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 238 N N GLU A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 239 C CA GLU A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 240 C C GLU A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 241 O O GLU A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 242 C CB GLU A 37 -4.830 -27.446 13.585 1.00 0.00 +ATOM 243 C CG GLU A 37 -5.611 -28.739 13.903 1.00 0.00 +ATOM 244 C CD GLU A 37 -6.477 -28.540 15.159 1.00 0.00 +ATOM 245 O OE1 GLU A 37 -5.987 -28.710 16.261 1.00 0.00 +ATOM 246 O OE2 GLU A 37 -7.896 -28.452 15.031 1.00 0.00 +ATOM 247 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 248 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 249 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 250 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 251 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 252 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 253 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 254 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 255 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 256 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 257 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 258 N N GLU A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 259 C CA GLU A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 260 C C GLU A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 261 O O GLU A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 262 C CB GLU A 40 -1.626 -24.113 23.659 1.00 0.00 +ATOM 263 C CG GLU A 40 -1.777 -22.733 24.334 1.00 0.00 +ATOM 264 C CD GLU A 40 -3.019 -22.722 25.244 1.00 0.00 +ATOM 265 O OE1 GLU A 40 -4.111 -22.472 24.768 1.00 0.00 +ATOM 266 O OE2 GLU A 40 -2.854 -22.706 26.662 1.00 0.00 +ATOM 267 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 268 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 269 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 270 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 271 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 272 N N GLY A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 273 C CA GLY A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 274 C C GLY A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 275 O O GLY A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 276 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 277 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 278 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 279 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 280 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 281 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 282 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 283 N N SER A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 284 C CA SER A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 285 C C SER A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 286 O O SER A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 287 C CB SER A 44 -8.363 -17.327 22.648 1.00 0.00 +ATOM 288 O OG SER A 44 -7.454 -16.977 21.589 1.00 0.00 +ATOM 289 N N ASP A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 290 C CA ASP A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 291 C C ASP A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 292 O O ASP A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 293 C CB ASP A 45 -11.999 -15.323 20.471 1.00 0.00 +ATOM 294 C CG ASP A 45 -10.984 -14.322 20.931 1.00 0.00 +ATOM 295 O OD1 ASP A 45 -10.103 -14.631 21.731 1.00 0.00 +ATOM 296 O OD2 ASP A 45 -11.254 -12.906 20.760 1.00 0.00 +ATOM 297 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 298 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 299 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 300 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 301 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 302 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 303 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 304 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 305 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 306 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 307 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 308 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 309 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 310 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 311 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 312 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 313 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 314 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 315 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 316 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 317 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 318 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 319 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 320 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 321 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 322 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 323 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 324 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 325 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 326 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 327 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 328 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 329 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 330 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 331 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 332 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 333 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 334 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 335 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 336 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 337 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 338 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 339 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 340 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 341 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 342 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 343 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 344 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 345 N N ALA A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 346 C CA ALA A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 347 C C ALA A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 348 O O ALA A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 349 C CB ALA A 53 -23.325 -3.135 9.744 1.00 0.00 +ATOM 350 N N ALA A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 351 C CA ALA A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 352 C C ALA A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 353 O O ALA A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 354 C CB ALA A 54 -24.030 -1.021 4.327 1.00 0.00 +ATOM 355 N N GLU A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 356 C CA GLU A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 357 C C GLU A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 358 O O GLU A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 359 C CB GLU A 55 -26.766 0.168 8.678 1.00 0.00 +ATOM 360 C CG GLU A 55 -26.650 -1.297 8.206 1.00 0.00 +ATOM 361 C CD GLU A 55 -25.912 -2.138 9.263 1.00 0.00 +ATOM 362 O OE1 GLU A 55 -24.695 -2.170 9.263 1.00 0.00 +ATOM 363 O OE2 GLU A 55 -26.637 -3.096 10.034 1.00 0.00 +ATOM 364 N N GLY A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 365 C CA GLY A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 366 C C GLY A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 367 O O GLY A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 368 N N GLU A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 369 C CA GLU A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 370 C C GLU A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 371 O O GLU A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 372 C CB GLU A 57 -27.239 0.167 15.289 1.00 0.00 +ATOM 373 C CG GLU A 57 -26.742 1.612 15.510 1.00 0.00 +ATOM 374 C CD GLU A 57 -27.901 2.606 15.315 1.00 0.00 +ATOM 375 O OE1 GLU A 57 -28.172 3.000 14.195 1.00 0.00 +ATOM 376 O OE2 GLU A 57 -28.449 3.282 16.446 1.00 0.00 +ATOM 377 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 378 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 379 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 380 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 381 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 382 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 383 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 384 N N PRO A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 385 C CA PRO A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 386 C C PRO A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 387 O O PRO A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 388 C CB PRO A 59 -32.084 2.607 18.153 1.00 0.00 +ATOM 389 C CG PRO A 59 -30.849 1.691 17.983 1.00 0.00 +ATOM 390 C CD PRO A 59 -30.915 1.077 16.581 1.00 0.00 +ATOM 391 N N ASP A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 392 C CA ASP A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 393 C C ASP A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 394 O O ASP A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 395 C CB ASP A 60 -33.532 6.591 15.225 1.00 0.00 +ATOM 396 C CG ASP A 60 -34.917 6.032 15.332 1.00 0.00 +ATOM 397 O OD1 ASP A 60 -35.106 4.838 15.553 1.00 0.00 +ATOM 398 O OD2 ASP A 60 -36.032 6.788 14.792 1.00 0.00 +ATOM 399 N N ALA A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 400 C CA ALA A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 401 C C ALA A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 402 O O ALA A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 403 C CB ALA A 61 -34.016 9.647 19.132 1.00 0.00 +ATOM 404 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 405 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 406 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 407 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 408 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 409 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 410 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 411 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 412 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 413 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 414 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 415 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 416 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 417 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 418 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 419 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 420 N N GLU A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 421 C CA GLU A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 422 C C GLU A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 423 O O GLU A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 424 C CB GLU A 65 -32.894 10.632 18.660 1.00 0.00 +ATOM 425 C CG GLU A 65 -33.454 10.772 17.228 1.00 0.00 +ATOM 426 C CD GLU A 65 -32.326 10.583 16.198 1.00 0.00 +ATOM 427 O OE1 GLU A 65 -31.630 11.532 15.887 1.00 0.00 +ATOM 428 O OE2 GLU A 65 -32.290 9.399 15.401 1.00 0.00 +ATOM 429 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 430 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 431 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 432 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 433 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 434 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 435 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 436 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 437 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 438 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 439 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 440 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 441 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 442 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 443 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 444 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 445 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 446 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 447 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 448 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 449 N N SER A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 450 C CA SER A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 451 C C SER A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 452 O O SER A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 453 C CB SER A 69 -21.824 13.619 23.051 1.00 0.00 +ATOM 454 O OG SER A 69 -22.228 14.613 24.010 1.00 0.00 +ATOM 455 N N ALA A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 456 C CA ALA A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 457 C C ALA A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 458 O O ALA A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 459 C CB ALA A 70 -23.700 10.900 26.417 1.00 0.00 +ATOM 460 N N ARG A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 461 C CA ARG A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 462 C C ARG A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 463 O O ARG A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 464 C CB ARG A 71 -28.366 11.529 26.252 1.00 0.00 +ATOM 465 C CG ARG A 71 -27.287 12.621 26.281 1.00 0.00 +ATOM 466 C CD ARG A 71 -27.415 13.557 25.056 1.00 0.00 +ATOM 467 N NE ARG A 71 -27.638 12.774 23.833 1.00 0.00 +ATOM 468 C CZ ARG A 71 -29.107 13.005 23.417 1.00 0.00 +ATOM 469 N NH1 ARG A 71 -29.384 13.245 22.194 1.00 0.00 +ATOM 470 N NH2 ARG A 71 -30.194 12.730 24.366 1.00 0.00 +ATOM 471 N N GLU A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 472 C CA GLU A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 473 C C GLU A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 474 O O GLU A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 475 C CB GLU A 72 -26.650 9.755 20.932 1.00 0.00 +ATOM 476 C CG GLU A 72 -25.392 9.358 21.736 1.00 0.00 +ATOM 477 C CD GLU A 72 -25.525 7.913 22.248 1.00 0.00 +ATOM 478 O OE1 GLU A 72 -26.111 7.696 23.293 1.00 0.00 +ATOM 479 O OE2 GLU A 72 -24.721 6.883 21.671 1.00 0.00 +ATOM 480 N N SER A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 481 C CA SER A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 482 C C SER A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 483 O O SER A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 484 C CB SER A 73 -30.724 6.861 21.410 1.00 0.00 +ATOM 485 O OG SER A 73 -31.151 8.235 21.405 1.00 0.00 +ATOM 486 N N ARG A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 487 C CA ARG A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 488 C C ARG A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 489 O O ARG A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 490 C CB ARG A 74 -29.416 8.072 16.225 1.00 0.00 +ATOM 491 C CG ARG A 74 -29.304 9.255 17.197 1.00 0.00 +ATOM 492 C CD ARG A 74 -28.069 10.126 16.865 1.00 0.00 +ATOM 493 N NE ARG A 74 -26.900 9.280 16.596 1.00 0.00 +ATOM 494 C CZ ARG A 74 -26.628 9.363 15.079 1.00 0.00 +ATOM 495 N NH1 ARG A 74 -25.432 9.530 14.663 1.00 0.00 +ATOM 496 N NH2 ARG A 74 -27.689 9.031 14.119 1.00 0.00 +ATOM 497 N N THR A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 498 C CA THR A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 499 C C THR A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 500 O O THR A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 501 C CB THR A 75 -26.344 4.143 13.817 1.00 0.00 +ATOM 502 O OG1 THR A 75 -27.698 3.714 13.581 1.00 0.00 +ATOM 503 C CG2 THR A 75 -25.500 3.875 12.553 1.00 0.00 +ATOM 504 N N ASP A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 505 C CA ASP A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 506 C C ASP A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 507 O O ASP A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 508 C CB ASP A 76 -27.932 9.257 11.590 1.00 0.00 +ATOM 509 C CG ASP A 76 -28.734 9.743 12.758 1.00 0.00 +ATOM 510 O OD1 ASP A 76 -29.041 8.989 13.678 1.00 0.00 +ATOM 511 O OD2 ASP A 76 -29.488 10.978 12.637 1.00 0.00 +ATOM 512 N N ARG A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 513 C CA ARG A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 514 C C ARG A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 515 O O ARG A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 516 C CB ARG A 77 -25.463 13.117 12.720 1.00 0.00 +ATOM 517 C CG ARG A 77 -26.677 12.442 13.373 1.00 0.00 +ATOM 518 C CD ARG A 77 -26.374 12.061 14.842 1.00 0.00 +ATOM 519 N NE ARG A 77 -25.044 11.450 14.950 1.00 0.00 +ATOM 520 C CZ ARG A 77 -24.133 12.480 15.650 1.00 0.00 +ATOM 521 N NH1 ARG A 77 -23.356 12.098 16.589 1.00 0.00 +ATOM 522 N NH2 ARG A 77 -23.993 13.835 15.100 1.00 0.00 +ATOM 523 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 524 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 525 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 526 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 527 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 528 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 529 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 530 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 531 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 532 N N SER A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 533 C CA SER A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 534 C C SER A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 535 O O SER A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 536 C CB SER A 79 -22.498 9.455 16.659 1.00 0.00 +ATOM 537 O OG SER A 79 -22.126 8.479 15.670 1.00 0.00 +ATOM 538 N N ARG A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 539 C CA ARG A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 540 C C ARG A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 541 O O ARG A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 542 C CB ARG A 80 -17.960 10.830 18.507 1.00 0.00 +ATOM 543 C CG ARG A 80 -18.524 11.908 17.570 1.00 0.00 +ATOM 544 C CD ARG A 80 -18.679 13.257 18.311 1.00 0.00 +ATOM 545 N NE ARG A 80 -19.274 13.049 19.637 1.00 0.00 +ATOM 546 C CZ ARG A 80 -18.154 13.287 20.672 1.00 0.00 +ATOM 547 N NH1 ARG A 80 -18.394 13.994 21.708 1.00 0.00 +ATOM 548 N NH2 ARG A 80 -16.898 12.528 20.587 1.00 0.00 diff --git a/soup/prebiotic10/high/denovo135_s20.cif b/soup/prebiotic10/high/denovo135_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..2416a168f0a52cca883051b539c9bd69015e701e --- /dev/null +++ b/soup/prebiotic10/high/denovo135_s20.cif @@ -0,0 +1,549 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N SER A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA SER A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C SER A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O SER A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB SER A 1 2.030 -0.764 -1.214 1.00 0.00 +ATOM 6 O OG SER A 1 1.194 -0.529 -2.361 1.00 0.00 +ATOM 7 N N VAL A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 8 C CA VAL A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 9 C C VAL A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 10 O O VAL A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 11 C CB VAL A 2 2.110 4.307 0.387 1.00 0.00 +ATOM 12 C CG2 VAL A 2 2.586 3.258 1.422 1.00 0.00 +ATOM 13 C CG1 VAL A 2 3.106 5.483 0.357 1.00 0.00 +ATOM 14 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 19 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 20 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 21 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 22 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 23 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 24 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 25 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 26 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 27 N N ALA A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 28 C CA ALA A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 29 C C ALA A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 30 O O ALA A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 31 C CB ALA A 5 3.597 6.153 -9.669 1.00 0.00 +ATOM 32 N N ALA A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 33 C CA ALA A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 34 C C ALA A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 35 O O ALA A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 36 C CB ALA A 6 -0.314 4.406 -7.295 1.00 0.00 +ATOM 37 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 38 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 39 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 40 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 41 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 42 N N GLY A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 43 C CA GLY A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 44 C C GLY A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 45 O O GLY A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 46 N N ALA A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 47 C CA ALA A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 48 C C ALA A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 49 O O ALA A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 50 C CB ALA A 9 -4.833 1.413 1.465 1.00 0.00 +ATOM 51 N N SER A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 52 C CA SER A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 53 C C SER A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 54 O O SER A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 55 C CB SER A 10 -4.673 -2.679 3.769 1.00 0.00 +ATOM 56 O OG SER A 10 -4.702 -2.770 2.334 1.00 0.00 +ATOM 57 N N ARG A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 58 C CA ARG A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 59 C C ARG A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 60 O O ARG A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 61 C CB ARG A 11 0.200 -1.991 6.421 1.00 0.00 +ATOM 62 C CG ARG A 11 -1.075 -2.583 7.039 1.00 0.00 +ATOM 63 C CD ARG A 11 -1.184 -4.096 6.734 1.00 0.00 +ATOM 64 N NE ARG A 11 -0.854 -4.362 5.328 1.00 0.00 +ATOM 65 C CZ ARG A 11 0.521 -5.062 5.316 1.00 0.00 +ATOM 66 N NH1 ARG A 11 0.699 -6.089 4.578 1.00 0.00 +ATOM 67 N NH2 ARG A 11 1.677 -4.430 5.967 1.00 0.00 +ATOM 68 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 69 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 70 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 71 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 72 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 73 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 74 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 75 N N PRO A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 76 C CA PRO A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 77 C C PRO A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 78 O O PRO A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 79 C CB PRO A 13 3.725 1.048 0.515 1.00 0.00 +ATOM 80 C CG PRO A 13 2.274 1.103 1.051 1.00 0.00 +ATOM 81 C CD PRO A 13 1.976 -0.242 1.723 1.00 0.00 +ATOM 82 N N GLY A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 83 C CA GLY A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 84 C C GLY A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 85 O O GLY A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 86 N N ASP A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 87 C CA ASP A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 88 C C ASP A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 89 O O ASP A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 90 C CB ASP A 15 8.882 3.953 3.875 1.00 0.00 +ATOM 91 C CG ASP A 15 8.080 4.506 5.013 1.00 0.00 +ATOM 92 O OD1 ASP A 15 7.014 3.995 5.348 1.00 0.00 +ATOM 93 O OD2 ASP A 15 8.337 5.860 5.472 1.00 0.00 +ATOM 94 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 95 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 96 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 97 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 98 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 99 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 100 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 101 N N THR A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 102 C CA THR A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 103 C C THR A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 104 O O THR A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 105 C CB THR A 17 10.939 -1.377 7.706 1.00 0.00 +ATOM 106 O OG1 THR A 17 11.293 -0.689 6.492 1.00 0.00 +ATOM 107 C CG2 THR A 17 11.895 -2.572 7.908 1.00 0.00 +ATOM 108 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 109 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 110 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 111 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 112 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 113 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 114 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 115 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 116 N N GLY A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 117 C CA GLY A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 118 C C GLY A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 119 O O GLY A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 120 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 121 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 122 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 123 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 124 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 125 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 126 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 127 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 128 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 129 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 130 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 131 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 132 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 133 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 134 N N VAL A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 135 C CA VAL A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 136 C C VAL A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 137 O O VAL A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 138 C CB VAL A 23 7.035 -6.128 13.809 1.00 0.00 +ATOM 139 C CG2 VAL A 23 7.676 -6.033 12.402 1.00 0.00 +ATOM 140 C CG1 VAL A 23 5.504 -5.994 13.681 1.00 0.00 +ATOM 141 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 142 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 143 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 144 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 145 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 146 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 147 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 148 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 149 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 150 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 151 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 152 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 153 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 154 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 155 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 156 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 157 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 158 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 159 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 160 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 161 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 162 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 163 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 164 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 165 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 166 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 167 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 168 N N ALA A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 169 C CA ALA A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 170 C C ALA A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 171 O O ALA A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 172 C CB ALA A 28 6.910 -23.114 20.133 1.00 0.00 +ATOM 173 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 174 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 175 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 176 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 177 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 178 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 179 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 180 N N GLU A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 181 C CA GLU A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 182 C C GLU A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 183 O O GLU A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 184 C CB GLU A 30 1.429 -19.246 22.777 1.00 0.00 +ATOM 185 C CG GLU A 30 2.805 -19.235 22.077 1.00 0.00 +ATOM 186 C CD GLU A 30 2.654 -18.765 20.619 1.00 0.00 +ATOM 187 O OE1 GLU A 30 2.357 -19.570 19.756 1.00 0.00 +ATOM 188 O OE2 GLU A 30 3.143 -17.479 20.238 1.00 0.00 +ATOM 189 N N LYS A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 190 C CA LYS A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 191 C C LYS A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 192 O O LYS A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 193 C CB LYS A 31 -2.535 -19.683 19.321 1.00 0.00 +ATOM 194 C CG LYS A 31 -2.089 -20.933 18.513 1.00 0.00 +ATOM 195 C CD LYS A 31 -0.786 -21.506 19.092 1.00 0.00 +ATOM 196 C CE LYS A 31 -0.988 -23.001 19.414 1.00 0.00 +ATOM 197 N NZ LYS A 31 -1.451 -23.155 20.799 1.00 0.00 +ATOM 198 N N VAL A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 199 C CA VAL A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 200 C C VAL A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 201 O O VAL A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 202 C CB VAL A 32 -6.273 -22.709 21.077 1.00 0.00 +ATOM 203 C CG2 VAL A 32 -5.673 -22.228 19.733 1.00 0.00 +ATOM 204 C CG1 VAL A 32 -6.979 -24.063 20.865 1.00 0.00 +ATOM 205 N N ARG A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 206 C CA ARG A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 207 C C ARG A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 208 O O ARG A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 209 C CB ARG A 33 -5.785 -27.439 23.477 1.00 0.00 +ATOM 210 C CG ARG A 33 -7.156 -26.820 23.168 1.00 0.00 +ATOM 211 C CD ARG A 33 -7.680 -27.298 21.793 1.00 0.00 +ATOM 212 N NE ARG A 33 -6.608 -27.253 20.791 1.00 0.00 +ATOM 213 C CZ ARG A 33 -6.219 -28.715 20.486 1.00 0.00 +ATOM 214 N NH1 ARG A 33 -6.059 -29.084 19.274 1.00 0.00 +ATOM 215 N NH2 ARG A 33 -5.815 -29.613 21.577 1.00 0.00 +ATOM 216 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 217 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 218 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 219 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 220 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 221 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 222 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 223 N N THR A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 224 C CA THR A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 225 C C THR A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 226 O O THR A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 227 C CB THR A 35 -2.634 -31.137 20.631 1.00 0.00 +ATOM 228 O OG1 THR A 35 -3.853 -30.469 21.005 1.00 0.00 +ATOM 229 C CG2 THR A 35 -2.954 -32.596 20.244 1.00 0.00 +ATOM 230 N N PRO A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 231 C CA PRO A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 232 C C PRO A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 233 O O PRO A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 234 C CB PRO A 36 -3.510 -31.519 15.709 1.00 0.00 +ATOM 235 C CG PRO A 36 -4.053 -31.507 17.158 1.00 0.00 +ATOM 236 C CD PRO A 36 -5.444 -30.863 17.127 1.00 0.00 +ATOM 237 N N GLY A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 238 C CA GLY A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 239 C C GLY A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 240 O O GLY A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 241 N N GLU A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 242 C CA GLU A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 243 C C GLU A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 244 O O GLU A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 245 C CB GLU A 38 -5.275 -25.190 18.306 1.00 0.00 +ATOM 246 C CG GLU A 38 -5.979 -26.515 17.941 1.00 0.00 +ATOM 247 C CD GLU A 38 -5.462 -27.655 18.837 1.00 0.00 +ATOM 248 O OE1 GLU A 38 -4.447 -28.250 18.527 1.00 0.00 +ATOM 249 O OE2 GLU A 38 -6.313 -28.201 19.844 1.00 0.00 +ATOM 250 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 251 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 252 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 253 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 254 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 255 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 256 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 257 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 258 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 259 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 260 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 261 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 262 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 263 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 264 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 265 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 266 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 267 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 268 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 269 N N SER A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 270 C CA SER A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 271 C C SER A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 272 O O SER A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 273 C CB SER A 42 -3.781 -20.730 18.399 1.00 0.00 +ATOM 274 O OG SER A 42 -3.330 -21.978 18.953 1.00 0.00 +ATOM 275 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 276 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 277 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 278 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 279 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 280 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 281 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 282 N N VAL A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 283 C CA VAL A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 284 C C VAL A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 285 O O VAL A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 286 C CB VAL A 44 -8.350 -17.346 22.709 1.00 0.00 +ATOM 287 C CG2 VAL A 44 -7.256 -17.008 21.666 1.00 0.00 +ATOM 288 C CG1 VAL A 44 -9.173 -16.078 23.015 1.00 0.00 +ATOM 289 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 290 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 291 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 292 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 293 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 294 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 295 N N PRO A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 296 C CA PRO A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 297 C C PRO A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 298 O O PRO A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 299 C CB PRO A 46 -11.835 -16.696 14.897 1.00 0.00 +ATOM 300 C CG PRO A 46 -12.833 -17.598 15.661 1.00 0.00 +ATOM 301 C CD PRO A 46 -12.652 -17.327 17.158 1.00 0.00 +ATOM 302 N N GLY A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 303 C CA GLY A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 304 C C GLY A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 305 O O GLY A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 306 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 307 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 308 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 309 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 310 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 311 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 312 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 313 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 314 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 315 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 316 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 317 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 318 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 319 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 320 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 321 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 322 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 323 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 324 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 325 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 326 N N ALA A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 327 C CA ALA A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 328 C C ALA A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 329 O O ALA A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 330 C CB ALA A 50 -16.426 -6.749 6.397 1.00 0.00 +ATOM 331 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 332 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 333 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 334 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 335 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 336 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 337 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 338 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 339 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 340 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 341 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 342 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 343 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 344 N N PRO A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 345 C CA PRO A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 346 C C PRO A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 347 O O PRO A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 348 C CB PRO A 53 -23.312 -3.140 9.752 1.00 0.00 +ATOM 349 C CG PRO A 53 -22.372 -2.874 10.951 1.00 0.00 +ATOM 350 C CD PRO A 53 -22.957 -1.703 11.749 1.00 0.00 +ATOM 351 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 352 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 353 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 354 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 355 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 356 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 357 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 358 N N ARG A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 359 C CA ARG A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 360 C C ARG A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 361 O O ARG A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 362 C CB ARG A 55 -26.763 0.136 8.680 1.00 0.00 +ATOM 363 C CG ARG A 55 -26.605 -1.316 8.208 1.00 0.00 +ATOM 364 C CD ARG A 55 -26.442 -2.273 9.412 1.00 0.00 +ATOM 365 N NE ARG A 55 -25.504 -1.711 10.392 1.00 0.00 +ATOM 366 C CZ ARG A 55 -26.342 -1.273 11.612 1.00 0.00 +ATOM 367 N NH1 ARG A 55 -25.938 -1.561 12.789 1.00 0.00 +ATOM 368 N NH2 ARG A 55 -27.467 -0.343 11.439 1.00 0.00 +ATOM 369 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 370 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 371 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 372 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 373 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 374 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 375 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 376 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 377 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 378 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 379 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 380 N N PRO A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 381 C CA PRO A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 382 C C PRO A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 383 O O PRO A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 384 C CB PRO A 58 -31.798 -0.519 14.269 1.00 0.00 +ATOM 385 C CG PRO A 58 -32.915 -0.178 15.283 1.00 0.00 +ATOM 386 C CD PRO A 58 -34.252 -0.593 14.659 1.00 0.00 +ATOM 387 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 388 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 389 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 390 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 391 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 392 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 393 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 394 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 395 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 396 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 397 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 398 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 399 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 400 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 401 N N THR A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 402 C CA THR A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 403 C C THR A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 404 O O THR A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 405 C CB THR A 61 -34.054 9.595 19.200 1.00 0.00 +ATOM 406 O OG1 THR A 61 -32.732 9.682 18.638 1.00 0.00 +ATOM 407 C CG2 THR A 61 -34.477 10.985 19.720 1.00 0.00 +ATOM 408 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 409 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 410 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 411 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 412 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 413 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 414 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 415 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 416 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 417 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 418 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 419 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 420 N N ASP A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 421 C CA ASP A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 422 C C ASP A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 423 O O ASP A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 424 C CB ASP A 64 -33.019 15.404 17.162 1.00 0.00 +ATOM 425 C CG ASP A 64 -34.276 15.363 17.976 1.00 0.00 +ATOM 426 O OD1 ASP A 64 -35.381 15.445 17.445 1.00 0.00 +ATOM 427 O OD2 ASP A 64 -34.208 15.624 19.402 1.00 0.00 +ATOM 428 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 429 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 430 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 431 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 432 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 433 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 434 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 435 N N LYS A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 436 C CA LYS A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 437 C C LYS A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 438 O O LYS A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 439 C CB LYS A 66 -28.214 9.777 19.469 1.00 0.00 +ATOM 440 C CG LYS A 66 -28.212 10.238 17.985 1.00 0.00 +ATOM 441 C CD LYS A 66 -29.640 10.572 17.528 1.00 0.00 +ATOM 442 C CE LYS A 66 -29.666 12.001 16.949 1.00 0.00 +ATOM 443 N NZ LYS A 66 -29.981 12.965 18.011 1.00 0.00 +ATOM 444 N N THR A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 445 C CA THR A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 446 C C THR A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 447 O O THR A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 448 C CB THR A 67 -28.350 15.556 19.106 1.00 0.00 +ATOM 449 O OG1 THR A 67 -29.538 15.367 19.896 1.00 0.00 +ATOM 450 C CG2 THR A 67 -27.671 16.878 19.520 1.00 0.00 +ATOM 451 N N THR A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 452 C CA THR A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 453 C C THR A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 454 O O THR A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 455 C CB THR A 68 -26.530 16.458 23.517 1.00 0.00 +ATOM 456 O OG1 THR A 68 -27.846 15.875 23.562 1.00 0.00 +ATOM 457 C CG2 THR A 68 -25.818 16.205 24.862 1.00 0.00 +ATOM 458 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 459 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 460 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 461 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 462 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 463 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 464 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 465 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 466 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 467 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 468 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 469 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 470 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 471 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 472 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 473 N N SER A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 474 C CA SER A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 475 C C SER A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 476 O O SER A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 477 C CB SER A 71 -28.342 11.513 26.239 1.00 0.00 +ATOM 478 O OG SER A 71 -27.501 12.605 25.824 1.00 0.00 +ATOM 479 N N THR A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 480 C CA THR A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 481 C C THR A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 482 O O THR A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 483 C CB THR A 72 -26.630 9.789 20.966 1.00 0.00 +ATOM 484 O OG1 THR A 72 -25.591 9.115 21.700 1.00 0.00 +ATOM 485 C CG2 THR A 72 -26.961 8.977 19.696 1.00 0.00 +ATOM 486 N N VAL A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 487 C CA VAL A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 488 C C VAL A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 489 O O VAL A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 490 C CB VAL A 73 -30.711 6.822 21.461 1.00 0.00 +ATOM 491 C CG2 VAL A 73 -31.154 8.299 21.610 1.00 0.00 +ATOM 492 C CG1 VAL A 73 -31.853 6.009 20.819 1.00 0.00 +ATOM 493 N N GLY A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 494 C CA GLY A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 495 C C GLY A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 496 O O GLY A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 497 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 498 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 499 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 500 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 501 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 502 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 503 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 504 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 505 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 506 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 507 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 508 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 509 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 510 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 511 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 512 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 513 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 514 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 515 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 516 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 517 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 518 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 519 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 520 N N THR A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 521 C CA THR A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 522 C C THR A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 523 O O THR A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 524 C CB THR A 79 -22.547 9.478 16.657 1.00 0.00 +ATOM 525 O OG1 THR A 79 -22.311 8.534 15.596 1.00 0.00 +ATOM 526 C CG2 THR A 79 -22.223 8.812 18.010 1.00 0.00 +ATOM 527 N N PRO A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 528 C CA PRO A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 529 C C PRO A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 530 O O PRO A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 531 C CB PRO A 80 -18.023 10.862 18.492 1.00 0.00 +ATOM 532 C CG PRO A 80 -18.710 11.738 17.418 1.00 0.00 +ATOM 533 C CD PRO A 80 -18.654 13.192 17.898 1.00 0.00 diff --git a/soup/prebiotic10/high/denovo155_s20.cif b/soup/prebiotic10/high/denovo155_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..df3f033d8eb6485a1c6ca3a7bb2355090100f076 --- /dev/null +++ b/soup/prebiotic10/high/denovo155_s20.cif @@ -0,0 +1,585 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N ALA A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA ALA A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C ALA A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O ALA A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB ALA A 1 2.004 -0.743 -1.246 1.00 0.00 +ATOM 6 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 7 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 8 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 9 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 10 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 11 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 12 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 13 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 14 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 15 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 16 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 17 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 18 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 19 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 20 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 21 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 22 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 23 N N GLU A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 24 C CA GLU A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 25 C C GLU A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 26 O O GLU A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 27 C CB GLU A 4 6.128 8.675 -5.775 1.00 0.00 +ATOM 28 C CG GLU A 4 7.103 7.478 -5.820 1.00 0.00 +ATOM 29 C CD GLU A 4 6.855 6.640 -7.086 1.00 0.00 +ATOM 30 O OE1 GLU A 4 5.992 5.781 -7.080 1.00 0.00 +ATOM 31 O OE2 GLU A 4 7.812 6.661 -8.145 1.00 0.00 +ATOM 32 N N PRO A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 33 C CA PRO A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 34 C C PRO A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 35 O O PRO A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 36 C CB PRO A 5 3.611 6.155 -9.662 1.00 0.00 +ATOM 37 C CG PRO A 5 4.749 5.432 -8.903 1.00 0.00 +ATOM 38 C CD PRO A 5 4.874 6.086 -7.522 1.00 0.00 +ATOM 39 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 40 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 41 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 42 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 43 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 44 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 45 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 46 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 47 N N ALA A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA ALA A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C ALA A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O ALA A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB ALA A 7 -1.580 5.248 -2.674 1.00 0.00 +ATOM 52 N N VAL A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 53 C CA VAL A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 54 C C VAL A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 55 O O VAL A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 56 C CB VAL A 8 -0.650 0.535 -1.232 1.00 0.00 +ATOM 57 C CG2 VAL A 8 -0.025 -0.142 -2.477 1.00 0.00 +ATOM 58 C CG1 VAL A 8 0.410 1.424 -0.550 1.00 0.00 +ATOM 59 N N VAL A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 60 C CA VAL A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 61 C C VAL A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 62 O O VAL A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 63 C CB VAL A 9 -4.854 1.513 1.498 1.00 0.00 +ATOM 64 C CG2 VAL A 9 -5.052 0.685 0.203 1.00 0.00 +ATOM 65 C CG1 VAL A 9 -5.744 0.932 2.615 1.00 0.00 +ATOM 66 N N GLU A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 67 C CA GLU A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 68 C C GLU A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 69 O O GLU A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 70 C CB GLU A 10 -4.686 -2.702 3.809 1.00 0.00 +ATOM 71 C CG GLU A 10 -5.194 -2.604 2.354 1.00 0.00 +ATOM 72 C CD GLU A 10 -4.039 -2.860 1.371 1.00 0.00 +ATOM 73 O OE1 GLU A 10 -3.308 -1.941 1.048 1.00 0.00 +ATOM 74 O OE2 GLU A 10 -4.006 -4.075 0.621 1.00 0.00 +ATOM 75 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 76 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 77 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 78 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 79 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 80 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 81 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 82 N N PRO A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 83 C CA PRO A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 84 C C PRO A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 85 O O PRO A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 86 C CB PRO A 12 1.309 -3.341 1.645 1.00 0.00 +ATOM 87 C CG PRO A 12 0.036 -2.533 1.991 1.00 0.00 +ATOM 88 C CD PRO A 12 -0.178 -1.504 0.875 1.00 0.00 +ATOM 89 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 90 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 91 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 92 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 93 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 94 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 95 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 96 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 97 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 98 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 99 N N PRO A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 100 C CA PRO A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 101 C C PRO A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 102 O O PRO A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 103 C CB PRO A 15 8.865 3.910 3.895 1.00 0.00 +ATOM 104 C CG PRO A 15 7.373 3.969 4.301 1.00 0.00 +ATOM 105 C CD PRO A 15 7.247 4.959 5.464 1.00 0.00 +ATOM 106 N N GLU A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 107 C CA GLU A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 108 C C GLU A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 109 O O GLU A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 110 C CB GLU A 16 10.311 3.868 8.804 1.00 0.00 +ATOM 111 C CG GLU A 16 8.772 3.905 8.680 1.00 0.00 +ATOM 112 C CD GLU A 16 8.188 2.500 8.917 1.00 0.00 +ATOM 113 O OE1 GLU A 16 8.122 1.713 7.991 1.00 0.00 +ATOM 114 O OE2 GLU A 16 7.465 2.231 10.118 1.00 0.00 +ATOM 115 N N ARG A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 116 C CA ARG A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 117 C C ARG A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 118 O O ARG A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 119 C CB ARG A 17 10.991 -1.394 7.692 1.00 0.00 +ATOM 120 C CG ARG A 17 11.026 -0.636 6.357 1.00 0.00 +ATOM 121 C CD ARG A 17 12.468 -0.558 5.803 1.00 0.00 +ATOM 122 N NE ARG A 17 13.411 -0.209 6.873 1.00 0.00 +ATOM 123 C CZ ARG A 17 14.230 -1.481 7.179 1.00 0.00 +ATOM 124 N NH1 ARG A 17 15.497 -1.396 7.315 1.00 0.00 +ATOM 125 N NH2 ARG A 17 13.546 -2.732 7.535 1.00 0.00 +ATOM 126 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 127 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 128 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 129 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 130 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 131 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 132 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 133 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 134 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 135 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 136 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 137 N N SER A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 138 C CA SER A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 139 C C SER A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 140 O O SER A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 141 C CB SER A 20 15.886 -5.582 13.622 1.00 0.00 +ATOM 142 O OG SER A 20 15.815 -4.158 13.818 1.00 0.00 +ATOM 143 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 144 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 145 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 146 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 147 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 148 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 149 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 150 N N VAL A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA VAL A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C VAL A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O VAL A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB VAL A 22 10.756 -10.166 12.842 1.00 0.00 +ATOM 155 C CG2 VAL A 22 11.188 -10.453 14.301 1.00 0.00 +ATOM 156 C CG1 VAL A 22 9.487 -10.980 12.517 1.00 0.00 +ATOM 157 N N ARG A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA ARG A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C ARG A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O ARG A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB ARG A 23 7.004 -6.146 13.760 1.00 0.00 +ATOM 162 C CG ARG A 23 7.910 -5.879 12.550 1.00 0.00 +ATOM 163 C CD ARG A 23 7.247 -6.375 11.243 1.00 0.00 +ATOM 164 N NE ARG A 23 6.655 -7.703 11.440 1.00 0.00 +ATOM 165 C CZ ARG A 23 5.123 -7.513 11.447 1.00 0.00 +ATOM 166 N NH1 ARG A 23 4.387 -8.315 10.778 1.00 0.00 +ATOM 167 N NH2 ARG A 23 4.501 -6.569 12.384 1.00 0.00 +ATOM 168 N N THR A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 169 C CA THR A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 170 C C THR A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 171 O O THR A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 172 C CB THR A 24 6.250 -11.607 12.893 1.00 0.00 +ATOM 173 O OG1 THR A 24 7.632 -11.441 12.528 1.00 0.00 +ATOM 174 C CG2 THR A 24 5.894 -13.108 12.862 1.00 0.00 +ATOM 175 N N GLY A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 176 C CA GLY A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 177 C C GLY A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 178 O O GLY A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 179 N N LYS A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 180 C CA LYS A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 181 C C LYS A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 182 O O LYS A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 183 C CB LYS A 26 8.088 -16.668 17.442 1.00 0.00 +ATOM 184 C CG LYS A 26 8.799 -16.526 18.817 1.00 0.00 +ATOM 185 C CD LYS A 26 8.681 -15.084 19.332 1.00 0.00 +ATOM 186 C CE LYS A 26 8.077 -15.100 20.752 1.00 0.00 +ATOM 187 N NZ LYS A 26 6.615 -14.992 20.673 1.00 0.00 +ATOM 188 N N GLY A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA GLY A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C GLY A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O GLY A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 N N ARG A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 193 C CA ARG A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 194 C C ARG A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 195 O O ARG A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 196 C CB ARG A 28 6.928 -23.152 20.083 1.00 0.00 +ATOM 197 C CG ARG A 28 7.743 -22.248 21.019 1.00 0.00 +ATOM 198 C CD ARG A 28 7.713 -22.785 22.470 1.00 0.00 +ATOM 199 N NE ARG A 28 6.351 -23.190 22.839 1.00 0.00 +ATOM 200 C CZ ARG A 28 6.343 -24.732 22.897 1.00 0.00 +ATOM 201 N NH1 ARG A 28 5.779 -25.322 23.880 1.00 0.00 +ATOM 202 N NH2 ARG A 28 6.775 -25.517 21.733 1.00 0.00 +ATOM 203 N N ARG A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 204 C CA ARG A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 205 C C ARG A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 206 O O ARG A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 207 C CB ARG A 29 2.640 -24.848 22.077 1.00 0.00 +ATOM 208 C CG ARG A 29 4.134 -24.644 22.367 1.00 0.00 +ATOM 209 C CD ARG A 29 4.342 -23.947 23.731 1.00 0.00 +ATOM 210 N NE ARG A 29 3.403 -22.829 23.885 1.00 0.00 +ATOM 211 C CZ ARG A 29 2.359 -23.263 24.935 1.00 0.00 +ATOM 212 N NH1 ARG A 29 2.020 -22.450 25.860 1.00 0.00 +ATOM 213 N NH2 ARG A 29 1.596 -24.505 24.748 1.00 0.00 +ATOM 214 N N GLY A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA GLY A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C GLY A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O GLY A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 219 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 220 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 221 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 222 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 223 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 224 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 225 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 230 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 231 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 232 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 233 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 234 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 235 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 236 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 237 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 238 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 239 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 240 N N VAL A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 241 C CA VAL A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 242 C C VAL A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 243 O O VAL A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 244 C CB VAL A 34 -0.660 -25.788 20.350 1.00 0.00 +ATOM 245 C CG2 VAL A 34 -0.129 -25.408 21.755 1.00 0.00 +ATOM 246 C CG1 VAL A 34 0.463 -26.478 19.550 1.00 0.00 +ATOM 247 N N ALA A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 248 C CA ALA A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 249 C C ALA A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 250 O O ALA A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 251 C CB ALA A 35 -2.716 -31.122 20.588 1.00 0.00 +ATOM 252 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 253 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 254 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 255 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 256 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 257 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 258 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 259 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 260 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 261 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 262 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 263 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 264 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 265 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 266 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 267 N N LYS A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 268 C CA LYS A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 269 C C LYS A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 270 O O LYS A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 271 C CB LYS A 38 -5.279 -25.147 18.233 1.00 0.00 +ATOM 272 C CG LYS A 38 -5.671 -26.420 19.034 1.00 0.00 +ATOM 273 C CD LYS A 38 -5.591 -27.662 18.135 1.00 0.00 +ATOM 274 C CE LYS A 38 -4.683 -28.715 18.803 1.00 0.00 +ATOM 275 N NZ LYS A 38 -3.296 -28.534 18.357 1.00 0.00 +ATOM 276 N N GLU A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 277 C CA GLU A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 278 C C GLU A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 279 O O GLU A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 280 C CB GLU A 39 0.379 -25.936 19.711 1.00 0.00 +ATOM 281 C CG GLU A 39 0.288 -24.865 18.603 1.00 0.00 +ATOM 282 C CD GLU A 39 -0.397 -23.598 19.145 1.00 0.00 +ATOM 283 O OE1 GLU A 39 -1.612 -23.526 19.146 1.00 0.00 +ATOM 284 O OE2 GLU A 39 0.374 -22.417 19.362 1.00 0.00 +ATOM 285 N N VAL A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA VAL A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C VAL A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O VAL A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB VAL A 40 -1.618 -24.160 23.653 1.00 0.00 +ATOM 290 C CG2 VAL A 40 -1.982 -22.986 24.596 1.00 0.00 +ATOM 291 C CG1 VAL A 40 -1.458 -25.450 24.483 1.00 0.00 +ATOM 292 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 297 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 298 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 299 N N ALA A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA ALA A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C ALA A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O ALA A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB ALA A 42 -3.781 -20.770 18.421 1.00 0.00 +ATOM 304 N N THR A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 305 C CA THR A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 306 C C THR A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 307 O O THR A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 308 C CB THR A 43 -7.965 -23.110 20.891 1.00 0.00 +ATOM 309 O OG1 THR A 43 -6.888 -23.371 21.809 1.00 0.00 +ATOM 310 C CG2 THR A 43 -9.304 -23.486 21.559 1.00 0.00 +ATOM 311 N N PRO A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 312 C CA PRO A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 313 C C PRO A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 314 O O PRO A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 315 C CB PRO A 44 -8.333 -17.326 22.605 1.00 0.00 +ATOM 316 C CG PRO A 44 -7.005 -17.498 21.830 1.00 0.00 +ATOM 317 C CD PRO A 44 -7.082 -18.824 21.066 1.00 0.00 +ATOM 318 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 319 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 320 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 321 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 322 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 323 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 324 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 325 N N ALA A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 326 C CA ALA A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 327 C C ALA A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 328 O O ALA A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 329 C CB ALA A 46 -11.833 -16.683 14.887 1.00 0.00 +ATOM 330 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 331 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 332 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 333 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 334 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 335 N N VAL A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 336 C CA VAL A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 337 C C VAL A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 338 O O VAL A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 339 C CB VAL A 48 -15.018 -11.093 10.808 1.00 0.00 +ATOM 340 C CG2 VAL A 48 -15.606 -10.475 12.101 1.00 0.00 +ATOM 341 C CG1 VAL A 48 -15.515 -10.291 9.588 1.00 0.00 +ATOM 342 N N LYS A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 343 C CA LYS A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 344 C C LYS A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 345 O O LYS A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 346 C CB LYS A 49 -11.328 -8.505 7.951 1.00 0.00 +ATOM 347 C CG LYS A 49 -11.219 -9.546 6.802 1.00 0.00 +ATOM 348 C CD LYS A 49 -11.604 -10.944 7.311 1.00 0.00 +ATOM 349 C CE LYS A 49 -12.713 -11.525 6.410 1.00 0.00 +ATOM 350 N NZ LYS A 49 -14.032 -11.170 6.949 1.00 0.00 +ATOM 351 N N GLY A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 352 C CA GLY A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 353 C C GLY A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 354 O O GLY A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 355 N N SER A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 356 C CA SER A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 357 C C SER A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 358 O O SER A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 359 C CB SER A 51 -17.181 -2.113 4.933 1.00 0.00 +ATOM 360 O OG SER A 51 -18.066 -3.091 4.359 1.00 0.00 +ATOM 361 N N PRO A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 362 C CA PRO A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 363 C C PRO A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 364 O O PRO A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 365 C CB PRO A 52 -18.785 -1.690 9.793 1.00 0.00 +ATOM 366 C CG PRO A 52 -20.265 -1.239 9.817 1.00 0.00 +ATOM 367 C CD PRO A 52 -20.627 -0.912 11.270 1.00 0.00 +ATOM 368 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 369 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 370 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 371 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 372 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 373 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 374 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 375 N N THR A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 376 C CA THR A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 377 C C THR A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 378 O O THR A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 379 C CB THR A 54 -23.957 -0.986 4.280 1.00 0.00 +ATOM 380 O OG1 THR A 54 -24.488 -2.313 4.444 1.00 0.00 +ATOM 381 C CG2 THR A 54 -25.054 -0.068 3.702 1.00 0.00 +ATOM 382 N N ALA A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 383 C CA ALA A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 384 C C ALA A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 385 O O ALA A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 386 C CB ALA A 55 -26.713 0.095 8.684 1.00 0.00 +ATOM 387 N N PRO A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 388 C CA PRO A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 389 C C PRO A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 390 O O PRO A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 391 C CB PRO A 56 -25.506 3.688 12.522 1.00 0.00 +ATOM 392 C CG PRO A 56 -26.435 4.186 11.390 1.00 0.00 +ATOM 393 C CD PRO A 56 -26.420 3.130 10.279 1.00 0.00 +ATOM 394 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 399 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 400 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 401 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 402 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 403 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 404 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 405 N N ALA A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 406 C CA ALA A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 407 C C ALA A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 408 O O ALA A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 409 C CB ALA A 59 -32.088 2.623 18.155 1.00 0.00 +ATOM 410 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 411 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 412 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 413 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 414 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 415 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 416 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 417 N N PRO A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 418 C CA PRO A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 419 C C PRO A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 420 O O PRO A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 421 C CB PRO A 61 -34.007 9.635 19.131 1.00 0.00 +ATOM 422 C CG PRO A 61 -32.613 9.155 18.662 1.00 0.00 +ATOM 423 C CD PRO A 61 -31.814 10.392 18.237 1.00 0.00 +ATOM 424 N N ARG A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 425 C CA ARG A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 426 C C ARG A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 427 O O ARG A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 428 C CB ARG A 62 -38.738 11.057 16.180 1.00 0.00 +ATOM 429 C CG ARG A 62 -38.857 10.571 17.631 1.00 0.00 +ATOM 430 C CD ARG A 62 -38.665 11.743 18.623 1.00 0.00 +ATOM 431 N NE ARG A 62 -37.528 12.578 18.217 1.00 0.00 +ATOM 432 C CZ ARG A 62 -38.114 13.903 17.685 1.00 0.00 +ATOM 433 N NH1 ARG A 62 -37.593 15.012 18.049 1.00 0.00 +ATOM 434 N NH2 ARG A 62 -39.107 13.889 16.603 1.00 0.00 +ATOM 435 N N VAL A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 436 C CA VAL A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 437 C C VAL A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 438 O O VAL A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 439 C CB VAL A 63 -37.553 15.572 15.066 1.00 0.00 +ATOM 440 C CG2 VAL A 63 -38.630 15.174 16.105 1.00 0.00 +ATOM 441 C CG1 VAL A 63 -36.869 16.879 15.516 1.00 0.00 +ATOM 442 N N VAL A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 443 C CA VAL A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 444 C C VAL A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 445 O O VAL A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 446 C CB VAL A 64 -32.959 15.421 17.089 1.00 0.00 +ATOM 447 C CG2 VAL A 64 -34.400 15.750 17.552 1.00 0.00 +ATOM 448 C CG1 VAL A 64 -32.058 15.226 18.325 1.00 0.00 +ATOM 449 N N LYS A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 450 C CA LYS A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 451 C C LYS A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 452 O O LYS A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 453 C CB LYS A 65 -32.949 10.680 18.706 1.00 0.00 +ATOM 454 C CG LYS A 65 -32.565 10.065 17.330 1.00 0.00 +ATOM 455 C CD LYS A 65 -32.852 11.066 16.201 1.00 0.00 +ATOM 456 C CE LYS A 65 -31.572 11.267 15.363 1.00 0.00 +ATOM 457 N NZ LYS A 65 -30.793 12.388 15.904 1.00 0.00 +ATOM 458 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 459 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 460 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 461 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 462 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 463 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 464 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 465 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 466 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 467 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 468 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 469 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 470 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 471 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 472 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 473 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 474 N N ARG A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 475 C CA ARG A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 476 C C ARG A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 477 O O ARG A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 478 C CB ARG A 68 -26.531 16.421 23.561 1.00 0.00 +ATOM 479 C CG ARG A 68 -28.024 16.088 23.440 1.00 0.00 +ATOM 480 C CD ARG A 68 -28.377 14.825 24.261 1.00 0.00 +ATOM 481 N NE ARG A 68 -27.369 13.779 24.052 1.00 0.00 +ATOM 482 C CZ ARG A 68 -26.552 13.677 25.357 1.00 0.00 +ATOM 483 N NH1 ARG A 68 -26.286 12.527 25.846 1.00 0.00 +ATOM 484 N NH2 ARG A 68 -25.894 14.869 25.911 1.00 0.00 +ATOM 485 N N ARG A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 486 C CA ARG A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 487 C C ARG A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 488 O O ARG A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 489 C CB ARG A 69 -21.794 13.613 23.062 1.00 0.00 +ATOM 490 C CG ARG A 69 -22.023 14.977 23.727 1.00 0.00 +ATOM 491 C CD ARG A 69 -22.485 14.806 25.193 1.00 0.00 +ATOM 492 N NE ARG A 69 -23.510 13.759 25.290 1.00 0.00 +ATOM 493 C CZ ARG A 69 -22.848 12.548 25.980 1.00 0.00 +ATOM 494 N NH1 ARG A 69 -23.471 11.935 26.911 1.00 0.00 +ATOM 495 N NH2 ARG A 69 -21.618 11.964 25.426 1.00 0.00 +ATOM 496 N N ASP A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 497 C CA ASP A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 498 C C ASP A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 499 O O ASP A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 500 C CB ASP A 70 -23.690 10.882 26.457 1.00 0.00 +ATOM 501 C CG ASP A 70 -23.929 12.267 26.973 1.00 0.00 +ATOM 502 O OD1 ASP A 70 -23.329 13.233 26.507 1.00 0.00 +ATOM 503 O OD2 ASP A 70 -24.558 12.443 28.270 1.00 0.00 +ATOM 504 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 505 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 506 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 507 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 508 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 509 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 510 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 511 N N LYS A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 512 C CA LYS A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 513 C C LYS A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 514 O O LYS A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 515 C CB LYS A 72 -26.652 9.840 20.943 1.00 0.00 +ATOM 516 C CG LYS A 72 -25.905 8.499 21.190 1.00 0.00 +ATOM 517 C CD LYS A 72 -25.279 8.488 22.593 1.00 0.00 +ATOM 518 C CE LYS A 72 -25.753 7.231 23.351 1.00 0.00 +ATOM 519 N NZ LYS A 72 -26.977 7.533 24.104 1.00 0.00 +ATOM 520 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 521 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 522 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 523 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 524 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 525 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 526 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 527 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 528 N N THR A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 529 C CA THR A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 530 C C THR A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 531 O O THR A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 532 C CB THR A 74 -29.455 8.043 16.256 1.00 0.00 +ATOM 533 O OG1 THR A 74 -29.062 9.198 17.021 1.00 0.00 +ATOM 534 C CG2 THR A 74 -29.045 8.249 14.782 1.00 0.00 +ATOM 535 N N ALA A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 536 C CA ALA A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 537 C C ALA A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 538 O O ALA A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 539 C CB ALA A 75 -26.409 4.165 13.752 1.00 0.00 +ATOM 540 N N ALA A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 541 C CA ALA A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 542 C C ALA A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 543 O O ALA A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 544 C CB ALA A 76 -27.903 9.244 11.622 1.00 0.00 +ATOM 545 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 550 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 551 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 552 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 553 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 554 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 555 O O 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0000000000000000000000000000000000000000..56f55687765c88a125cd861d6653384cc4886d4f --- /dev/null +++ b/soup/prebiotic10/high/posttrain_soup.yaml @@ -0,0 +1,109 @@ +env: + env_abs_window: true + env_dT_clamp: 20.0 + env_dph_clamp: 2.0 + env_offset_clamp: true + env_offset_dim: 2 + env_ph_max: 10.0 + env_ph_min: 2.0 + env_temp_max: 330.0 + env_temp_min: 260.0 + episode_max_steps: 20 + force_clamp: 0.5 + force_dim: 16 + ionic_default: 0.0 + metric_dim: 5 + mutation_every: 20 + ph_max: 14.0 + ph_min: 0.0 + ph_rebuild_threshold: 0.05 + pressure: 1.0 + relax_iters: 50 + reward_ref: 100000 + strict_incomplete: true + temp_max: 400.0 + temp_min: 150.0 + tolerance: 2.0 + u_window: 10 +es: + conservation_external: '' + conservation_mask: false + conservation_threshold: 0.8 + crossover_rate: 0.5 + elites: 4 + fitness_survive_steps: 20 + freeze_backbone: true + generations: 50 + head_b_noise: 0.05 + head_c_noise: 0.05 + mutation_rate: 0.1 + n_mutations_per_candidate: + - 1 + - 3 + mutation_alphabet: GAVDESPTRK + population: 8 + q_gate: 0.5 +post: + anchor_ph: 7.0 + anchor_temp: 298.0 + ckpt_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/high/checkpoints/posttrain + ckpt_every: 10 + conf_batch: 16 + conf_lr: 0.0001 + conf_train_interval: 10 + env_delta_T: 5.0 + env_delta_ph: 5 + finetune_batch_size: 16 + finetune_epochs: 1 + finetune_lr: 0.0001 + finetune_out: checkpoints/pretrain/finetuned.weights.h5 + log_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/high/runs/posttrain + log_every: 10 + max_episodes: 40 + max_seq_len: 150 + min_seq_len: 70 + no_survivor_abort: 15 + escape_step_threshold: 5 + escape_after: 3 + recovery_episodes: 4 + recovery_delta_ph: 1.0 + recovery_delta_T: 5.0 + nan_watchdog: true + path_a_threads: 2 + phase_map_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/high/phase_maps + phase_map_interval: 0 + phase_map_ph_range: + - 2.0 + - 11.0 + - 1.0 + phase_map_temp_range: + - 250.0 + - 350.0 + - 10.0 + pretrain_ckpt: 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+3,3249.7,0.9966614720789482,160,20,0,0,nan,1843.59716796875,-84.80172729492188,-0.19645684957504272 +4,3548.8,0.996041092207059,180,20,1,0,nan,1990.825439453125,-89.88667297363281,-0.2440490871667862 +5,3803.9,0.9951024952758278,220,20,1,0,nan,1544.072509765625,-107.69500732421875,-0.3228415250778198 +6,4178.9,0.9941562966191059,260,20,1,0,nan,1420.835205078125,-115.4432601928711,-0.39853447675704956 +7,4434.6,0.9932066020711235,300,20,1,0,nan,994.4024658203125,-123.950439453125,-0.46305572986602783 +8,4531.1,0.9922549758760891,340,20,0,0,nan,905.8316650390625,-121.28016662597656,-0.5334841012954712 +9,4889.9,0.991304235617326,380,20,0,0,nan,363.2227783203125,-125.5028305053711,-0.6118089556694031 +10,5096.1,0.9903546258378338,420,20,0,0,nan,1431.486083984375,-122.38217163085938,-0.6634818315505981 +11,5273.1,0.989409383958032,460,20,0,0,nan,371.9886474609375,-122.1319351196289,-0.7357916831970215 +12,5710.7,0.9887806675595913,480,20,1,0,nan,283.78045654296875,-126.04238891601562,-0.7863960862159729 +13,6072.2,0.9878398075289602,520,20,1,0,nan,507.7269287109375,-124.5799789428711,-0.8476952314376831 +14,6166.8,0.9869029512360126,560,20,0,0,nan,639.6612548828125,-127.73490905761719,-0.9305760860443115 +0,1938.8,0.9993997781946155,40,20,1,3,nan,1408.515625,-25.25554084777832,-0.01133650541305542 +1,2201.0,0.998797664166797,60,20,0,0,nan,1154.220458984375,-39.00762176513672,-0.03817247599363327 +2,2296.5,0.9981917904073623,80,20,0,0,nan,1058.911376953125,-51.483943939208984,-0.07206427305936813 diff --git a/soup/prebiotic10/high/runs/posttrain/pathb_candidates.csv b/soup/prebiotic10/high/runs/posttrain/pathb_candidates.csv new file mode 100644 index 0000000000000000000000000000000000000000..9b2ff5835345b1847a0f8f91255e606905b83a92 --- /dev/null +++ b/soup/prebiotic10/high/runs/posttrain/pathb_candidates.csv @@ -0,0 +1,10 @@ +ep,tag,mutations,mut_seq,strategy,fitness,q,survived,ph,temp +0,soup_denovo133_s20,49:R>G;50:S>T;51:S>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDPDGGEPGEAGTSDKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,12.579,0.629,1,7.492,321.428 +1,soup_denovo133_s20,33:P>T;34:D>T;45:D>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGGDEVKGSARESRTDRKSR,aggressive,13.575,0.679,1,8.943,317.156 +3,soup_denovo133_s20,63:G>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,12.489,0.624,1,9.411,330.0 +7,soup_denovo133_s20,10:A>T,SVDPSAKDVTPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTSTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,12.308,0.615,1,5.323,329.115 +7,soup_denovo133_s20,44:S>T,SVDPSAKDVAPSTDGDAGAVDVASPTKKGSKDTTGGEPGEAGTTTKGAGTTPAAEGEVPDAGTDEVKGSARESRTDRKSR,aggressive,12.579,0.629,1,5.323,329.115 +0,soup_denovo135_s20,74:G>T,SVADAAAGASRPPGDTTGGGTPVKPPGAPEKVRVTPGEVPASTVSPGREASTPTRPGPDSTPADVKTTESSTVTAKGATP,aggressive,13.937,0.697,1,8.097,270.321 +0,soup_denovo155_s20,80:T>D,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDTAATGPD,conservative,13.032,0.652,1,6.778,268.171 +0,soup_denovo155_s20,43:T>D;60:P>E,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPADPPAAVKGSPVTAPGVAEPRVVKVERRDPKDTAATGPT,aggressive,13.394,0.67,1,6.778,268.171 +0,soup_denovo155_s20,74:T>E,AKDEPDAVVETPGSPERGPSTVRTGKGRRGPDVVAGRKEVPATPPAAVKGSPVTAPGVAPPRVVKVERRDPKDEAATGPT,conservative,13.394,0.67,1,6.778,268.171 diff --git a/soup/prebiotic10/high/runs/posttrain/pathb_candidates_failures.csv b/soup/prebiotic10/high/runs/posttrain/pathb_candidates_failures.csv new file mode 100644 index 0000000000000000000000000000000000000000..88245f591e2ca76d9f3b30802653208ede0bba65 --- /dev/null +++ b/soup/prebiotic10/high/runs/posttrain/pathb_candidates_failures.csv @@ -0,0 +1,70 @@ +ep,tag,mutations,mut_seq,strategy,reason +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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,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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" +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)" diff --git a/soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787412177.h17r2n04.1242.0.v2 b/soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787412177.h17r2n04.1242.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..42c7c3f5df35cd36f0ffad50b81a5d398559de02 --- /dev/null +++ b/soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787412177.h17r2n04.1242.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:033c587784d71899730f00500f76f9f10139a31f43cefb76abb68faf89538b1d +size 9270 diff --git a/soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787418059.h17r2n04.15788.0.v2 b/soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787418059.h17r2n04.15788.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..f11002cd3e31bb0a4e14e86d64006537c248bb1e --- /dev/null +++ b/soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787418059.h17r2n04.15788.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a67c65ee262aa9541f213e0c3f31bc5b92f86a0ce46be8bf2ab7ee51ca110d6a +size 9270 diff --git a/soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787428232.h17r2n04.28881.0.v2 b/soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787428232.h17r2n04.28881.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..601be156d58508a872f06137a91bb52fa7ebaeab --- /dev/null +++ b/soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787428232.h17r2n04.28881.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7daae2edde7a5b50ee91d5ecf5779538da09cc1738f6f2ca399ce8975c483a57 +size 9270 diff --git a/soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787434599.h17r2n04.13940.0.v2 b/soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787434599.h17r2n04.13940.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..39a6233dc84a7d85728c46219703db28d134f57a --- /dev/null +++ b/soup/prebiotic10/high/runs/posttrain/tensorboard/events.out.tfevents.1787434599.h17r2n04.13940.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:be744b109cfb7cb6d1be59c425e1b14f069220cb061a039f71246c6690fda4cc +size 1902 diff --git a/soup/prebiotic10/high/runs/posttrain/train.log b/soup/prebiotic10/high/runs/posttrain/train.log new file mode 100644 index 0000000000000000000000000000000000000000..034ab68e8a281103253ee4eaf68607f5a0a333b0 --- /dev/null +++ b/soup/prebiotic10/high/runs/posttrain/train.log @@ -0,0 +1,307 @@ +[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 +[2026-08-22 23:19:44,546] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: RKSGDRVEPPEPPESARPESGEKRSRVVKE... n_res=80 +[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 +[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 +[2026-08-22 23:22:52,369] [INFO] [train_post.py:841] Quick-check passed: U=-1398103.2 kcal/mol, initiating dual-path exploration +[2026-08-22 23:26:15,308] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.305 +[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) +[2026-08-22 23:37:00,949] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[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 +[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) +[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 +[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) +[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 +[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) +[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 +[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) +[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 +[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) +[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 +[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) +[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 +[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) +[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'] +[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 +[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) +[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'] +[2026-08-22 23:52:42,310] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=RKSGDRVEPPEPPESARPES | 1785s +[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 +[2026-08-23 00:38:30,233] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=440 | wt=RKSGDRVEPPEPPESARPES | 4533s +[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 +[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) +[2026-08-23 00:41:28,292] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[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 +[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 +[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 +[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) +[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 +[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) +[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'] +[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 +[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 +[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 +[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) +[2026-08-23 00:48:22,265] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:D>A +[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 +[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 +[2026-08-23 00:58:11,106] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: SVDPSAKDVAPSTDGDAGAVDVASPTKKGS... n_res=80 +[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 +[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 +[2026-08-23 01:00:55,479] [INFO] [train_post.py:841] Quick-check passed: U=-1229263.0 kcal/mol, initiating dual-path exploration +[2026-08-23 01:03:50,506] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.350 +[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) +[2026-08-23 01:13:07,272] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[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 +[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) +[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 +[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) +[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 +[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) +[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'] +[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 +[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) +[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 +[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) +[2026-08-23 01:22:54,337] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 58:V>T +[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 +[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 +[2026-08-23 01:25:11,093] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 01:25:11,113] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSAKDVAPSTDGDAGAV... (n_res=80) +[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） +[2026-08-23 01:25:11,160] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=SVDPSAKDVAPSTDGDAGAV | 1452s +[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 +[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) +[2026-08-23 01:34:27,961] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[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 +[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) +[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 +[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) +[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 +[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) +[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 +[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) +[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 +[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 +[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 +[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) +[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 +[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) +[2026-08-23 01:48:41,271] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 01:48:41,290] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSAKDVAPSTDGDAGAV... (n_res=80) +[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） +[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) +[2026-08-23 01:53:59,166] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[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 +[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) +[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'] +[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 +[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) +[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'] +[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 +[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) +[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'] +[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 +[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) +[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 +[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) +[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 +[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) +[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 +[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) +[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'] +[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) +[2026-08-23 02:13:54,298] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[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 +[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) +[2026-08-23 02:15:55,283] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 44:S>T +[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 +[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 +[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) +[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 +[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 +[2026-08-23 02:20:12,329] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 44:S>T +[2026-08-23 02:20:12,697] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 02:20:12,717] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSAKDVAPSTDGDAGAV... (n_res=80) +[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） +[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) +[2026-08-23 02:25:47,833] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[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 +[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) +[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 +[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) +[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'] +[2026-08-23 02:29:55,013] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:P>T +[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 +[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 +[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) +[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) +[2026-08-23 02:39:41,347] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[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 +[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) +[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 +[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) +[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 +[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) +[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 +[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) +[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 +[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) +[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) +[2026-08-23 02:53:22,116] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[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 +[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) +[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 +[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) +[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 +[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) +[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 +[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 +[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) +[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'] +[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) +[2026-08-23 03:04:25,853] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[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 +[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) +[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 +[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) +[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 +[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) +[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'] +[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 +[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) +[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 +[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 +[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 +[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 +[2026-08-23 03:17:11,515] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 03:17:11,539] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVDPSAKDVTPSTDGDAGAV... (n_res=80) +[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） +[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) +[2026-08-23 03:26:48,957] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[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 +[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 +[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 +[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) +[2026-08-23 03:29:04,296] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:V>T +[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 +[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) +[2026-08-23 03:30:59,372] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 9:V>T +[2026-08-23 03:36:31,949] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.2232 +[2026-08-23 03:36:31,950] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=380 | wt=SVDPSAKDVTPSTDGDAGAV | 9332s +[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 +[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 +[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 +[2026-08-23 03:47:23,321] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: SVADAAAGASRPPGDTTGGGTPVKPPGAPE... n_res=80 +[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 +[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 +[2026-08-23 03:50:27,276] [INFO] [train_post.py:841] Quick-check passed: U=-1302247.6 kcal/mol, initiating dual-path exploration +[2026-08-23 03:53:34,954] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.328 +[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) +[2026-08-23 04:03:43,188] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[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 +[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 +[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 +[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) +[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 +[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) +[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 +[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) +[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 +[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) +[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'] +[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 +[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) +[2026-08-23 04:15:51,603] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 04:15:51,627] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: SVADAAAGASRPPGDTTGGG... (n_res=80) +[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） +[2026-08-23 04:15:51,655] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=SVADAAAGASRPPGDTTGGG | 1519s +[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 +[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) +[2026-08-23 04:25:53,055] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[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 +[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) +[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 +[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) +[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 +[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) +[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'] +[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 +[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) +[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 +[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) +[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 +[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) +[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'] +[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) +[2026-08-23 04:47:34,503] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 04:47:34,504] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[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 +[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) +[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'] +[2026-08-23 04:49:41,571] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:V>T +[2026-08-23 04:49:41,571] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:V>T +[2026-08-23 04:49:41,571] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[2026-08-23 04:49:41,572] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[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) +[2026-08-23 04:53:56,705] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 04:53:56,706] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:V>T +[2026-08-23 04:53:56,706] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 73:V>T +[2026-08-23 04:53:56,706] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[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) +[2026-08-23 04:56:58,845] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 04:56:58,845] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[2026-08-23 04:56:58,846] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[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 +[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) +[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'] +[2026-08-23 05:00:11,727] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[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) +[2026-08-23 05:04:27,396] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 05:15:28,856] [INFO] [train_post.py:1185] [ep 10] alpha=0.990 buffer=420 | wt=SVADAAAGASRPPGDTTGGG | 5096s +[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 +[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) +[2026-08-23 05:21:20,183] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 05:21:20,184] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[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 +[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) +[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'] +[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 +[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) +[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) +[2026-08-23 05:30:06,874] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 05:30:06,874] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 66:K>T +[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 +[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) +[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'] +[2026-08-23 05:31:44,966] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>T +[2026-08-23 05:31:44,966] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>T +[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 +[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 +[2026-08-23 05:33:32,576] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: AKDEPDAVVETPGSPERGPSTVRTGKGRRG... n_res=80 +[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 +[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 +[2026-08-23 05:36:34,088] [INFO] [train_post.py:841] Quick-check passed: U=-1341462.3 kcal/mol, initiating dual-path exploration +[2026-08-23 05:39:53,360] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.304 +[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) +[2026-08-23 05:50:17,493] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[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 +[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) +[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 +[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) +[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 +[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 +[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 +[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) +[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 +[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) +[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 +[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 +[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 +[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 +[2026-08-23 06:08:58,234] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 06:08:58,259] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: AKDEPDAVVETPGSPERGPS... (n_res=80) +[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） +[2026-08-23 06:08:58,288] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=AKDEPDAVVETPGSPERGPS | 1939s +[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 +[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 +[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 diff --git a/soup/prebiotic10/low/checkpoints/posttrain/model_ep0000.weights.h5 b/soup/prebiotic10/low/checkpoints/posttrain/model_ep0000.weights.h5 new file mode 100644 index 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+version https://git-lfs.github.com/spec/v1 +oid sha256:785276a76ff575decde21d2099b0b42cb7ad29da5030a81c496adaf6acc26692 +size 1719784 diff --git a/soup/prebiotic10/low/checkpoints/posttrain/sac_ep0014_log_alpha.npy b/soup/prebiotic10/low/checkpoints/posttrain/sac_ep0014_log_alpha.npy new file mode 100644 index 0000000000000000000000000000000000000000..8484c5d98faa7436030c04a27d0c624c6868ad5f --- /dev/null +++ b/soup/prebiotic10/low/checkpoints/posttrain/sac_ep0014_log_alpha.npy @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8512f26b8e8e09327ee91251ad9ca7ebd2ef41dabff2ebba75407f9a4fd15cd2 +size 132 diff --git a/soup/prebiotic10/low/denovo102_s20.cif b/soup/prebiotic10/low/denovo102_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..b3d573a0d10080f901c56f7ae7769345714fad28 --- /dev/null +++ b/soup/prebiotic10/low/denovo102_s20.cif @@ -0,0 +1,601 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N THR A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA THR A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C THR A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O THR A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB THR A 1 2.030 -0.813 -1.189 1.00 0.00 +ATOM 6 O OG1 THR A 1 1.134 -0.721 -2.312 1.00 0.00 +ATOM 7 C CG2 THR A 1 3.434 -0.339 -1.621 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N LYS A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA LYS A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C LYS A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O LYS A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB LYS A 3 4.867 4.221 -4.228 1.00 0.00 +ATOM 18 C CG LYS A 3 3.771 4.445 -5.307 1.00 0.00 +ATOM 19 C CD LYS A 3 2.383 4.129 -4.731 1.00 0.00 +ATOM 20 C CE LYS A 3 1.456 5.343 -4.945 1.00 0.00 +ATOM 21 N NZ LYS A 3 1.529 6.239 -3.784 1.00 0.00 +ATOM 22 N N THR A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA THR A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C THR A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O THR A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB THR A 4 6.136 8.649 -5.731 1.00 0.00 +ATOM 27 O OG1 THR A 4 6.928 7.499 -6.082 1.00 0.00 +ATOM 28 C CG2 THR A 4 6.208 9.681 -6.876 1.00 0.00 +ATOM 29 N N ARG A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA ARG A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C ARG A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O ARG A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB ARG A 5 3.593 6.179 -9.728 1.00 0.00 +ATOM 34 C CG ARG A 5 4.605 5.233 -9.065 1.00 0.00 +ATOM 35 C CD ARG A 5 3.955 3.867 -8.743 1.00 0.00 +ATOM 36 N NE ARG A 5 2.626 4.058 -8.149 1.00 0.00 +ATOM 37 C CZ ARG A 5 1.595 3.630 -9.214 1.00 0.00 +ATOM 38 N NH1 ARG A 5 0.609 2.891 -8.874 1.00 0.00 +ATOM 39 N NH2 ARG A 5 1.613 4.243 -10.549 1.00 0.00 +ATOM 40 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 41 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 42 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 43 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 44 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 45 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 46 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 47 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 48 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 49 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 50 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 51 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 52 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 53 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 54 N N LYS A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 55 C CA LYS A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 56 C C LYS A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 57 O O LYS A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 58 C CB LYS A 8 -0.666 0.519 -1.274 1.00 0.00 +ATOM 59 C CG LYS A 8 -0.994 -0.981 -1.028 1.00 0.00 +ATOM 60 C CD LYS A 8 -1.893 -1.134 0.208 1.00 0.00 +ATOM 61 C CE LYS A 8 -3.154 -1.934 -0.177 1.00 0.00 +ATOM 62 N NZ LYS A 8 -4.217 -1.015 -0.604 1.00 0.00 +ATOM 63 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 64 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 65 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 66 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 67 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 68 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 69 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 70 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 71 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 72 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 73 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 74 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 75 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 76 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 81 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 82 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 83 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 84 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 85 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 90 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 91 N N LYS A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA LYS A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C LYS A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O LYS A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 C CB LYS A 13 3.766 1.000 0.378 1.00 0.00 +ATOM 96 C CG LYS A 13 3.278 1.977 1.483 1.00 0.00 +ATOM 97 C CD LYS A 13 2.066 1.387 2.220 1.00 0.00 +ATOM 98 C CE LYS A 13 2.351 1.370 3.735 1.00 0.00 +ATOM 99 N NZ LYS A 13 2.968 0.092 4.113 1.00 0.00 +ATOM 100 N N ARG A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 101 C CA ARG A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 102 C C ARG A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 103 O O ARG A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 104 C CB ARG A 14 6.711 -0.859 4.824 1.00 0.00 +ATOM 105 C CG ARG A 14 6.412 -2.038 3.887 1.00 0.00 +ATOM 106 C CD ARG A 14 7.629 -2.348 2.983 1.00 0.00 +ATOM 107 N NE ARG A 14 8.200 -1.106 2.447 1.00 0.00 +ATOM 108 C CZ ARG A 14 9.544 -0.882 3.171 1.00 0.00 +ATOM 109 N NH1 ARG A 14 10.574 -0.544 2.496 1.00 0.00 +ATOM 110 N NH2 ARG A 14 9.593 -0.834 4.639 1.00 0.00 +ATOM 111 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 112 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 113 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 114 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 115 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 116 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 117 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 118 N N THR A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 119 C CA THR A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 120 C C THR A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 121 O O THR A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 122 C CB THR A 16 10.290 3.895 8.765 1.00 0.00 +ATOM 123 O OG1 THR A 16 8.877 3.621 8.772 1.00 0.00 +ATOM 124 C CG2 THR A 16 10.896 3.468 10.119 1.00 0.00 +ATOM 125 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 126 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 127 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 128 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 129 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 130 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 131 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 132 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 133 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 134 N N LYS A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 135 C CA LYS A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 136 C C LYS A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 137 O O LYS A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 138 C CB LYS A 18 13.387 -1.289 13.017 1.00 0.00 +ATOM 139 C CG LYS A 18 12.788 -2.687 13.335 1.00 0.00 +ATOM 140 C CD LYS A 18 11.385 -2.818 12.723 1.00 0.00 +ATOM 141 C CE LYS A 18 11.333 -4.083 11.841 1.00 0.00 +ATOM 142 N NZ LYS A 18 11.700 -3.744 10.460 1.00 0.00 +ATOM 143 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 144 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 145 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 146 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 147 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 148 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 149 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 150 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 151 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 152 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 153 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 154 N N VAL A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 155 C CA VAL A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 156 C C VAL A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 157 O O VAL A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 158 C CB VAL A 21 11.805 -5.739 16.034 1.00 0.00 +ATOM 159 C CG2 VAL A 21 11.928 -4.603 14.988 1.00 0.00 +ATOM 160 C CG1 VAL A 21 10.318 -5.947 16.387 1.00 0.00 +ATOM 161 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 162 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 163 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 164 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 165 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 166 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 167 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 168 N N GLY A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 169 C CA GLY A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 170 C C GLY A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 171 O O GLY A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 172 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 173 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 174 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 175 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 176 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 177 N N VAL A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 178 C CA VAL A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 179 C C VAL A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 180 O O VAL A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 181 C CB VAL A 25 3.971 -12.813 18.333 1.00 0.00 +ATOM 182 C CG2 VAL A 25 2.759 -12.507 17.418 1.00 0.00 +ATOM 183 C CG1 VAL A 25 3.711 -14.122 19.105 1.00 0.00 +ATOM 184 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 185 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 186 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 187 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 188 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 189 N N GLU A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 190 C CA GLU A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 191 C C GLU A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 192 O O GLU A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 193 C CB GLU A 27 4.733 -18.648 20.843 1.00 0.00 +ATOM 194 C CG GLU A 27 4.030 -17.791 19.769 1.00 0.00 +ATOM 195 C CD GLU A 27 3.804 -18.620 18.493 1.00 0.00 +ATOM 196 O OE1 GLU A 27 4.693 -18.707 17.666 1.00 0.00 +ATOM 197 O OE2 GLU A 27 2.482 -19.031 18.143 1.00 0.00 +ATOM 198 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 199 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 200 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 201 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 202 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 203 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 204 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 205 N N LYS A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 206 C CA LYS A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 207 C C LYS A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 208 O O LYS A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 209 C CB LYS A 29 2.616 -24.892 21.983 1.00 0.00 +ATOM 210 C CG LYS A 29 3.415 -24.392 23.219 1.00 0.00 +ATOM 211 C CD LYS A 29 4.706 -23.691 22.771 1.00 0.00 +ATOM 212 C CE LYS A 29 4.761 -22.281 23.394 1.00 0.00 +ATOM 213 N NZ LYS A 29 4.140 -21.309 22.485 1.00 0.00 +ATOM 214 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 215 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 216 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 217 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 218 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 219 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 220 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 221 N N VAL A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 222 C CA VAL A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 223 C C VAL A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 224 O O VAL A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 225 C CB VAL A 31 -2.525 -19.724 19.298 1.00 0.00 +ATOM 226 C CG2 VAL A 31 -2.083 -18.245 19.171 1.00 0.00 +ATOM 227 C CG1 VAL A 31 -1.405 -20.639 18.762 1.00 0.00 +ATOM 228 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 229 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 230 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 231 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 232 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 233 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 234 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 235 N N LYS A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 236 C CA LYS A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 237 C C LYS A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 238 O O LYS A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 239 C CB LYS A 33 -5.739 -27.409 23.568 1.00 0.00 +ATOM 240 C CG LYS A 33 -6.787 -27.621 22.440 1.00 0.00 +ATOM 241 C CD LYS A 33 -7.556 -26.318 22.174 1.00 0.00 +ATOM 242 C CE LYS A 33 -7.461 -25.970 20.675 1.00 0.00 +ATOM 243 N NZ LYS A 33 -6.295 -25.111 20.434 1.00 0.00 +ATOM 244 N N ARG A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 245 C CA ARG A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 246 C C ARG A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 247 O O ARG A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 248 C CB ARG A 34 -0.617 -25.821 20.377 1.00 0.00 +ATOM 249 C CG ARG A 34 -0.311 -25.150 21.723 1.00 0.00 +ATOM 250 C CD ARG A 34 0.751 -25.953 22.512 1.00 0.00 +ATOM 251 N NE ARG A 34 0.455 -27.390 22.455 1.00 0.00 +ATOM 252 C CZ ARG A 34 1.516 -28.028 21.534 1.00 0.00 +ATOM 253 N NH1 ARG A 34 2.088 -29.113 21.890 1.00 0.00 +ATOM 254 N NH2 ARG A 34 1.705 -27.525 20.166 1.00 0.00 +ATOM 255 N N LYS A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 256 C CA LYS A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 257 C C LYS A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 258 O O LYS A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 259 C CB LYS A 35 -2.577 -31.149 20.644 1.00 0.00 +ATOM 260 C CG LYS A 35 -4.129 -31.146 20.554 1.00 0.00 +ATOM 261 C CD LYS A 35 -4.672 -29.723 20.754 1.00 0.00 +ATOM 262 C CE LYS A 35 -5.582 -29.355 19.564 1.00 0.00 +ATOM 263 N NZ LYS A 35 -4.790 -28.704 18.513 1.00 0.00 +ATOM 264 N N ALA A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 265 C CA ALA A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 266 C C ALA A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 267 O O ALA A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 268 C CB ALA A 36 -3.513 -31.514 15.695 1.00 0.00 +ATOM 269 N N ARG A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 270 C CA ARG A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 271 C C ARG A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 272 O O ARG A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 273 C CB ARG A 37 -4.852 -27.464 13.597 1.00 0.00 +ATOM 274 C CG ARG A 37 -5.606 -28.754 13.949 1.00 0.00 +ATOM 275 C CD ARG A 37 -6.879 -28.443 14.772 1.00 0.00 +ATOM 276 N NE ARG A 37 -6.587 -27.453 15.815 1.00 0.00 +ATOM 277 C CZ ARG A 37 -7.261 -26.134 15.382 1.00 0.00 +ATOM 278 N NH1 ARG A 37 -7.925 -25.456 16.237 1.00 0.00 +ATOM 279 N NH2 ARG A 37 -6.960 -25.547 14.069 1.00 0.00 +ATOM 280 N N THR A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 281 C CA THR A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 282 C C THR A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 283 O O THR A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 284 C CB THR A 38 -5.281 -25.202 18.257 1.00 0.00 +ATOM 285 O OG1 THR A 38 -5.791 -26.546 18.193 1.00 0.00 +ATOM 286 C CG2 THR A 38 -5.467 -24.657 19.688 1.00 0.00 +ATOM 287 N N ARG A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 288 C CA ARG A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 289 C C ARG A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 290 O O ARG A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 291 C CB ARG A 39 0.376 -25.907 19.698 1.00 0.00 +ATOM 292 C CG ARG A 39 0.243 -24.846 18.597 1.00 0.00 +ATOM 293 C CD ARG A 39 1.469 -24.873 17.653 1.00 0.00 +ATOM 294 N NE ARG A 39 2.711 -24.979 18.428 1.00 0.00 +ATOM 295 C CZ ARG A 39 3.255 -26.406 18.208 1.00 0.00 +ATOM 296 N NH1 ARG A 39 4.497 -26.575 17.961 1.00 0.00 +ATOM 297 N NH2 ARG A 39 2.410 -27.571 18.500 1.00 0.00 +ATOM 298 N N ARG A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 299 C CA ARG A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 300 C C ARG A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 301 O O ARG A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 302 C CB ARG A 40 -1.598 -24.103 23.647 1.00 0.00 +ATOM 303 C CG ARG A 40 -1.753 -22.725 24.305 1.00 0.00 +ATOM 304 C CD ARG A 40 -2.521 -22.836 25.644 1.00 0.00 +ATOM 305 N NE ARG A 40 -3.686 -23.717 25.497 1.00 0.00 +ATOM 306 C CZ ARG A 40 -3.360 -25.020 26.257 1.00 0.00 +ATOM 307 N NH1 ARG A 40 -4.241 -25.538 27.024 1.00 0.00 +ATOM 308 N NH2 ARG A 40 -2.144 -25.779 25.935 1.00 0.00 +ATOM 309 N N SER A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 310 C CA SER A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 311 C C SER A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 312 O O SER A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 313 C CB SER A 41 -3.134 -19.700 23.308 1.00 0.00 +ATOM 314 O OG SER A 41 -3.615 -18.519 22.643 1.00 0.00 +ATOM 315 N N VAL A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 316 C CA VAL A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 317 C C VAL A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 318 O O VAL A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 319 C CB VAL A 42 -3.745 -20.680 18.376 1.00 0.00 +ATOM 320 C CG2 VAL A 42 -3.115 -21.969 18.959 1.00 0.00 +ATOM 321 C CG1 VAL A 42 -4.535 -21.030 17.099 1.00 0.00 +ATOM 322 N N LYS A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 323 C CA LYS A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 324 C C LYS A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 325 O O LYS A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 326 C CB LYS A 43 -7.987 -23.115 20.836 1.00 0.00 +ATOM 327 C CG LYS A 43 -7.579 -23.334 22.320 1.00 0.00 +ATOM 328 C CD LYS A 43 -8.429 -22.447 23.242 1.00 0.00 +ATOM 329 C CE LYS A 43 -9.094 -23.328 24.320 1.00 0.00 +ATOM 330 N NZ LYS A 43 -10.411 -23.780 23.852 1.00 0.00 +ATOM 331 N N GLU A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 332 C CA GLU A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 333 C C GLU A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 334 O O GLU A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 335 C CB GLU A 44 -8.379 -17.313 22.691 1.00 0.00 +ATOM 336 C CG GLU A 44 -7.075 -17.191 21.873 1.00 0.00 +ATOM 337 C CD GLU A 44 -7.381 -16.647 20.466 1.00 0.00 +ATOM 338 O OE1 GLU A 44 -7.718 -17.416 19.584 1.00 0.00 +ATOM 339 O OE2 GLU A 44 -6.988 -15.319 20.122 1.00 0.00 +ATOM 340 N N PRO A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 341 C CA PRO A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 342 C C PRO A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 343 O O PRO A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 344 C CB PRO A 45 -11.959 -15.352 20.473 1.00 0.00 +ATOM 345 C CG PRO A 45 -11.097 -15.118 21.737 1.00 0.00 +ATOM 346 C CD PRO A 45 -10.007 -16.195 21.763 1.00 0.00 +ATOM 347 N N ASP A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 348 C CA ASP A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 349 C C ASP A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 350 O O ASP A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 351 C CB ASP A 46 -11.833 -16.705 14.848 1.00 0.00 +ATOM 352 C CG ASP A 46 -13.314 -16.757 15.063 1.00 0.00 +ATOM 353 O OD1 ASP A 46 -13.792 -17.244 16.085 1.00 0.00 +ATOM 354 O OD2 ASP A 46 -14.204 -16.607 13.925 1.00 0.00 +ATOM 355 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 356 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 357 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 358 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 359 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 360 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 361 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 362 N N GLY A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 363 C CA GLY A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 364 C C GLY A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 365 O O GLY A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 366 N N GLY A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 367 C CA GLY A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 368 C C GLY A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 369 O O GLY A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 370 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 371 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 372 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 373 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 374 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 375 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 376 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 377 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 378 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 379 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 380 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 381 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 382 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 383 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 384 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 385 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 386 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 387 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 388 N N THR A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 389 C CA THR A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 390 C C THR A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 391 O O THR A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 392 C CB THR A 52 -18.751 -1.718 9.875 1.00 0.00 +ATOM 393 O OG1 THR A 52 -20.024 -1.391 10.463 1.00 0.00 +ATOM 394 C CG2 THR A 52 -17.638 -1.496 10.919 1.00 0.00 +ATOM 395 N N THR A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 396 C CA THR A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 397 C C THR A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 398 O O THR A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 399 C CB THR A 53 -23.329 -3.225 9.717 1.00 0.00 +ATOM 400 O OG1 THR A 53 -22.806 -2.558 10.881 1.00 0.00 +ATOM 401 C CG2 THR A 53 -24.823 -2.872 9.559 1.00 0.00 +ATOM 402 N N GLY A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 403 C CA GLY A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 404 C C GLY A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 405 O O GLY A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 406 N N PRO A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 407 C CA PRO A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 408 C C PRO A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 409 O O PRO A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 410 C CB PRO A 55 -26.710 0.088 8.669 1.00 0.00 +ATOM 411 C CG PRO A 55 -26.443 -1.265 7.967 1.00 0.00 +ATOM 412 C CD PRO A 55 -26.563 -2.369 9.023 1.00 0.00 +ATOM 413 N N GLU A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 414 C CA GLU A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 415 C C GLU A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 416 O O GLU A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 417 C CB GLU A 56 -25.428 3.705 12.579 1.00 0.00 +ATOM 418 C CG GLU A 56 -26.526 4.299 11.672 1.00 0.00 +ATOM 419 C CD GLU A 56 -27.877 3.619 11.961 1.00 0.00 +ATOM 420 O OE1 GLU A 56 -28.154 2.573 11.404 1.00 0.00 +ATOM 421 O OE2 GLU A 56 -28.905 4.348 12.631 1.00 0.00 +ATOM 422 N N GLY A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 423 C CA GLY A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 424 C C GLY A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 425 O O GLY A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 426 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 427 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 428 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 429 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 430 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 431 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 432 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 433 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 434 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 435 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 436 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 437 N N ASP A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 438 C CA ASP A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 439 C C ASP A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 440 O O ASP A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 441 C CB ASP A 59 -32.089 2.626 18.199 1.00 0.00 +ATOM 442 C CG ASP A 59 -30.612 2.804 18.023 1.00 0.00 +ATOM 443 O OD1 ASP A 59 -29.938 1.972 17.420 1.00 0.00 +ATOM 444 O OD2 ASP A 59 -29.900 3.731 18.884 1.00 0.00 +ATOM 445 N N LYS A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 446 C CA LYS A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 447 C C LYS A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 448 O O LYS A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 449 C CB LYS A 60 -33.389 6.599 15.207 1.00 0.00 +ATOM 450 C CG LYS A 60 -34.927 6.378 15.249 1.00 0.00 +ATOM 451 C CD LYS A 60 -35.246 4.915 15.593 1.00 0.00 +ATOM 452 C CE LYS A 60 -36.195 4.875 16.809 1.00 0.00 +ATOM 453 N NZ LYS A 60 -35.414 4.801 18.050 1.00 0.00 +ATOM 454 N N VAL A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 455 C CA VAL A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 456 C C VAL A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 457 O O VAL A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 458 C CB VAL A 61 -34.063 9.598 19.215 1.00 0.00 +ATOM 459 C CG2 VAL A 61 -32.635 9.728 18.630 1.00 0.00 +ATOM 460 C CG1 VAL A 61 -34.519 10.968 19.756 1.00 0.00 +ATOM 461 N N VAL A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 462 C CA VAL A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 463 C C VAL A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 464 O O VAL A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 465 C CB VAL A 62 -38.744 11.008 16.144 1.00 0.00 +ATOM 466 C CG2 VAL A 62 -38.784 10.874 17.687 1.00 0.00 +ATOM 467 C CG1 VAL A 62 -39.287 12.393 15.738 1.00 0.00 +ATOM 468 N N GLY A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 469 C CA GLY A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 470 C C GLY A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 471 O O GLY A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 472 N N LYS A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 473 C CA LYS A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 474 C C LYS A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 475 O O LYS A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 476 C CB LYS A 64 -32.928 15.428 17.053 1.00 0.00 +ATOM 477 C CG LYS A 64 -33.989 15.354 18.187 1.00 0.00 +ATOM 478 C CD LYS A 64 -35.406 15.378 17.593 1.00 0.00 +ATOM 479 C CE LYS A 64 -36.196 14.160 18.115 1.00 0.00 +ATOM 480 N NZ LYS A 64 -36.032 13.028 17.194 1.00 0.00 +ATOM 481 N N ASP A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 482 C CA ASP A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 483 C C ASP A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 484 O O ASP A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 485 C CB ASP A 65 -32.895 10.622 18.585 1.00 0.00 +ATOM 486 C CG ASP A 65 -32.656 10.347 17.132 1.00 0.00 +ATOM 487 O OD1 ASP A 65 -31.525 10.137 16.702 1.00 0.00 +ATOM 488 O OD2 ASP A 65 -33.674 10.711 16.163 1.00 0.00 +ATOM 489 N N GLU A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 490 C CA GLU A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 491 C C GLU A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 492 O O GLU A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 493 C CB GLU A 66 -28.175 9.821 19.407 1.00 0.00 +ATOM 494 C CG GLU A 66 -29.177 9.687 18.240 1.00 0.00 +ATOM 495 C CD GLU A 66 -29.047 10.891 17.290 1.00 0.00 +ATOM 496 O OE1 GLU A 66 -29.655 11.917 17.533 1.00 0.00 +ATOM 497 O OE2 GLU A 66 -28.468 10.710 15.997 1.00 0.00 +ATOM 498 N N GLY A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 499 C CA GLY A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 500 C C GLY A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 501 O O GLY A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 502 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 503 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 504 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 505 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 506 N N GLY A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 507 C CA GLY A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 508 C C GLY A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 509 O O GLY A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 510 N N GLY A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 511 C CA GLY A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 512 C C GLY A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 513 O O GLY A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 514 N N ALA A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 515 C CA ALA A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 516 C C ALA A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 517 O O ALA A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 518 C CB ALA A 71 -28.315 11.541 26.213 1.00 0.00 +ATOM 519 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 520 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 521 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 522 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 523 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 524 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 525 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 526 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 527 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 528 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 529 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 530 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 531 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 532 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 533 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 534 N N LYS A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 535 C CA LYS A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 536 C C LYS A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 537 O O LYS A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 538 C CB LYS A 75 -26.297 4.143 13.852 1.00 0.00 +ATOM 539 C CG LYS A 75 -27.375 3.796 12.788 1.00 0.00 +ATOM 540 C CD LYS A 75 -28.783 3.980 13.376 1.00 0.00 +ATOM 541 C CE LYS A 75 -29.595 4.922 12.465 1.00 0.00 +ATOM 542 N NZ LYS A 75 -29.431 6.312 12.911 1.00 0.00 +ATOM 543 N N LYS A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 544 C CA LYS A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 545 C C LYS A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 546 O O LYS A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 547 C CB LYS A 76 -27.871 9.169 11.494 1.00 0.00 +ATOM 548 C CG LYS A 76 -28.693 10.002 12.517 1.00 0.00 +ATOM 549 C CD LYS A 76 -29.055 9.142 13.737 1.00 0.00 +ATOM 550 C CE LYS A 76 -28.583 9.856 15.020 1.00 0.00 +ATOM 551 N NZ LYS A 76 -27.220 9.428 15.357 1.00 0.00 +ATOM 552 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 553 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 554 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 555 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 556 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 557 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 558 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 559 N N ARG A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 560 C CA ARG A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 561 C C ARG A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 562 O O ARG A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 563 C CB ARG A 78 -20.024 13.494 12.680 1.00 0.00 +ATOM 564 C CG ARG A 78 -20.766 14.724 12.139 1.00 0.00 +ATOM 565 C CD ARG A 78 -20.976 15.776 13.254 1.00 0.00 +ATOM 566 N NE ARG A 78 -21.428 15.130 14.492 1.00 0.00 +ATOM 567 C CZ ARG A 78 -20.245 15.185 15.482 1.00 0.00 +ATOM 568 N NH1 ARG A 78 -20.454 15.532 16.693 1.00 0.00 +ATOM 569 N NH2 ARG A 78 -18.938 14.631 15.103 1.00 0.00 +ATOM 570 N N VAL A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 571 C CA VAL A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 572 C C VAL A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 573 O O VAL A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 574 C CB VAL A 79 -22.557 9.480 16.671 1.00 0.00 +ATOM 575 C CG2 VAL A 79 -22.303 8.434 15.558 1.00 0.00 +ATOM 576 C CG1 VAL A 79 -22.252 8.848 18.044 1.00 0.00 +ATOM 577 N N LYS A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 578 C CA LYS A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 579 C C LYS A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 580 O O LYS A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 581 C CB LYS A 80 -17.949 10.732 18.466 1.00 0.00 +ATOM 582 C CG LYS A 80 -18.180 12.263 18.601 1.00 0.00 +ATOM 583 C CD LYS A 80 -19.384 12.698 17.753 1.00 0.00 +ATOM 584 C CE LYS A 80 -20.385 13.461 18.646 1.00 0.00 +ATOM 585 N NZ LYS A 80 -21.362 12.524 19.215 1.00 0.00 diff --git a/soup/prebiotic10/low/denovo130_s20.cif b/soup/prebiotic10/low/denovo130_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..9c968b13215bcf072def2d9b361dbf18bfdde8b0 --- /dev/null +++ b/soup/prebiotic10/low/denovo130_s20.cif @@ -0,0 +1,592 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N VAL A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA VAL A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C VAL A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O VAL A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 C CB VAL A 1 2.045 -0.821 -1.185 1.00 0.00 +ATOM 6 C CG2 VAL A 1 1.113 -0.719 -2.418 1.00 0.00 +ATOM 7 C CG1 VAL A 1 3.464 -0.363 -1.579 1.00 0.00 +ATOM 8 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 9 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 10 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 11 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 12 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 13 N N ALA A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 14 C CA ALA A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 15 C C ALA A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 16 O O ALA A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 17 C CB ALA A 3 4.749 4.285 -4.299 1.00 0.00 +ATOM 18 N N ARG A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 19 C CA ARG A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 20 C C ARG A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 21 O O ARG A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 22 C CB ARG A 4 6.145 8.651 -5.787 1.00 0.00 +ATOM 23 C CG ARG A 4 7.081 7.435 -5.828 1.00 0.00 +ATOM 24 C CD ARG A 4 7.290 6.947 -7.281 1.00 0.00 +ATOM 25 N NE ARG A 4 6.011 6.917 -8.001 1.00 0.00 +ATOM 26 C CZ ARG A 4 6.042 8.079 -9.015 1.00 0.00 +ATOM 27 N NH1 ARG A 4 5.652 7.879 -10.215 1.00 0.00 +ATOM 28 N NH2 ARG A 4 6.300 9.451 -8.558 1.00 0.00 +ATOM 29 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 30 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 31 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 32 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 33 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 34 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 35 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 36 N N VAL A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 37 C CA VAL A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 38 C C VAL A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 39 O O VAL A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 40 C CB VAL A 6 -0.391 4.446 -7.358 1.00 0.00 +ATOM 41 C CG2 VAL A 6 0.861 3.550 -7.526 1.00 0.00 +ATOM 42 C CG1 VAL A 6 -1.442 3.700 -6.511 1.00 0.00 +ATOM 43 N N VAL A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 44 C CA VAL A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 45 C C VAL A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 46 O O VAL A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 47 C CB VAL A 7 -1.514 5.312 -2.620 1.00 0.00 +ATOM 48 C CG2 VAL A 7 -2.670 5.471 -3.638 1.00 0.00 +ATOM 49 C CG1 VAL A 7 -2.072 4.747 -1.299 1.00 0.00 +ATOM 50 N N PRO A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA PRO A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C PRO A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O PRO A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB PRO A 8 -0.636 0.613 -1.159 1.00 0.00 +ATOM 55 C CG PRO A 8 -0.356 -0.509 -2.187 1.00 0.00 +ATOM 56 C CD PRO A 8 -1.514 -0.519 -3.190 1.00 0.00 +ATOM 57 N N THR A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 58 C CA THR A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 59 C C THR A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 60 O O THR A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 61 C CB THR A 9 -4.845 1.503 1.487 1.00 0.00 +ATOM 62 O OG1 THR A 9 -4.996 0.750 0.270 1.00 0.00 +ATOM 63 C CG2 THR A 9 -5.743 0.886 2.580 1.00 0.00 +ATOM 64 N N GLY A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 65 C CA GLY A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 66 C C GLY A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 67 O O GLY A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 68 N N VAL A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 69 C CA VAL A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 70 C C VAL A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 71 O O VAL A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 72 C CB VAL A 11 0.199 -1.931 6.433 1.00 0.00 +ATOM 73 C CG2 VAL A 11 -0.968 -2.841 6.889 1.00 0.00 +ATOM 74 C CG1 VAL A 11 1.502 -2.754 6.394 1.00 0.00 +ATOM 75 N N VAL A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 76 C CA VAL A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 77 C C VAL A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 78 O O VAL A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 79 C CB VAL A 12 1.324 -3.447 1.658 1.00 0.00 +ATOM 80 C CG2 VAL A 12 0.243 -2.351 1.487 1.00 0.00 +ATOM 81 C CG1 VAL A 12 2.004 -3.709 0.299 1.00 0.00 +ATOM 82 N N THR A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 83 C CA THR A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 84 C C THR A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 85 O O THR A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 86 C CB THR A 13 3.747 1.024 0.428 1.00 0.00 +ATOM 87 O OG1 THR A 13 2.640 1.453 1.243 1.00 0.00 +ATOM 88 C CG2 THR A 13 4.806 2.145 0.382 1.00 0.00 +ATOM 89 N N SER A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 90 C CA SER A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 91 C C SER A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 92 O O SER A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 93 C CB SER A 14 6.695 -0.845 4.801 1.00 0.00 +ATOM 94 O OG SER A 14 6.828 -1.798 3.731 1.00 0.00 +ATOM 95 N N THR A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 96 C CA THR A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 97 C C THR A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 98 O O THR A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 99 C CB THR A 15 8.894 3.899 3.807 1.00 0.00 +ATOM 100 O OG1 THR A 15 7.734 4.264 4.577 1.00 0.00 +ATOM 101 C CG2 THR A 15 10.002 4.949 4.032 1.00 0.00 +ATOM 102 N N ARG A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA ARG A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C ARG A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O ARG A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB ARG A 16 10.281 3.859 8.808 1.00 0.00 +ATOM 107 C CG ARG A 16 8.754 3.870 8.650 1.00 0.00 +ATOM 108 C CD ARG A 16 8.108 2.707 9.439 1.00 0.00 +ATOM 109 N NE ARG A 16 8.861 1.464 9.229 1.00 0.00 +ATOM 110 C CZ ARG A 16 9.603 1.162 10.548 1.00 0.00 +ATOM 111 N NH1 ARG A 16 9.594 -0.025 11.018 1.00 0.00 +ATOM 112 N NH2 ARG A 16 10.497 2.168 11.138 1.00 0.00 +ATOM 113 N N ALA A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 114 C CA ALA A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 115 C C ALA A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 116 O O ALA A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 117 C CB ALA A 17 11.018 -1.337 7.675 1.00 0.00 +ATOM 118 N N GLY A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 119 C CA GLY A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 120 C C GLY A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 121 O O GLY A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 122 N N GLY A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 123 C CA GLY A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 124 C C GLY A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 125 O O GLY A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 126 N N ALA A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 127 C CA ALA A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 128 C C ALA A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 129 O O ALA A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 130 C CB ALA A 20 15.869 -5.539 13.629 1.00 0.00 +ATOM 131 N N GLU A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 132 C CA GLU A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 133 C C GLU A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 134 O O GLU A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 135 C CB GLU A 21 11.761 -5.751 16.017 1.00 0.00 +ATOM 136 C CG GLU A 21 12.178 -4.517 15.187 1.00 0.00 +ATOM 137 C CD GLU A 21 11.510 -4.561 13.801 1.00 0.00 +ATOM 138 O OE1 GLU A 21 12.033 -5.191 12.901 1.00 0.00 +ATOM 139 O OE2 GLU A 21 10.462 -3.641 13.494 1.00 0.00 +ATOM 140 N N THR A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 141 C CA THR A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 142 C C THR A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 143 O O THR A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 144 C CB THR A 22 10.759 -10.158 12.857 1.00 0.00 +ATOM 145 O OG1 THR A 22 11.183 -10.393 14.212 1.00 0.00 +ATOM 146 C CG2 THR A 22 9.484 -10.980 12.574 1.00 0.00 +ATOM 147 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 148 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 149 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 150 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 151 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 152 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 153 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 154 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 155 N N ALA A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 156 C CA ALA A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 157 C C ALA A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 158 O O ALA A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 159 C CB ALA A 24 6.330 -11.641 12.927 1.00 0.00 +ATOM 160 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 161 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 162 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 163 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 164 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 165 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 166 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 167 N N ALA A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 168 C CA ALA A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 169 C C ALA A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 170 O O ALA A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 171 C CB ALA A 26 8.103 -16.649 17.592 1.00 0.00 +ATOM 172 N N VAL A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 173 C CA VAL A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 174 C C VAL A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 175 O O VAL A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 176 C CB VAL A 27 4.747 -18.603 20.852 1.00 0.00 +ATOM 177 C CG2 VAL A 27 3.975 -18.079 19.616 1.00 0.00 +ATOM 178 C CG1 VAL A 27 4.044 -19.863 21.396 1.00 0.00 +ATOM 179 N N THR A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 180 C CA THR A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 181 C C THR A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 182 O O THR A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 183 C CB THR A 28 6.926 -23.114 20.040 1.00 0.00 +ATOM 184 O OG1 THR A 28 7.563 -22.455 21.150 1.00 0.00 +ATOM 185 C CG2 THR A 28 6.930 -24.638 20.286 1.00 0.00 +ATOM 186 N N GLY A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 187 C CA GLY A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 188 C C GLY A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 189 O O GLY A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 190 N N VAL A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 191 C CA VAL A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 192 C C VAL A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 193 O O VAL A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 194 C CB VAL A 30 1.454 -19.280 22.800 1.00 0.00 +ATOM 195 C CG2 VAL A 30 2.652 -19.057 21.844 1.00 0.00 +ATOM 196 C CG1 VAL A 30 0.674 -17.959 22.956 1.00 0.00 +ATOM 197 N N PRO A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 198 C CA PRO A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 199 C C PRO A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 200 O O PRO A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 201 C CB PRO A 31 -2.492 -19.826 19.294 1.00 0.00 +ATOM 202 C CG PRO A 31 -1.027 -20.312 19.180 1.00 0.00 +ATOM 203 C CD PRO A 31 -1.009 -21.512 18.227 1.00 0.00 +ATOM 204 N N SER A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 205 C CA SER A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 206 C C SER A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 207 O O SER A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 208 C CB SER A 32 -6.226 -22.741 21.046 1.00 0.00 +ATOM 209 O OG SER A 32 -5.589 -22.414 19.798 1.00 0.00 +ATOM 210 N N ALA A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 211 C CA ALA A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 212 C C ALA A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 213 O O ALA A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 214 C CB ALA A 33 -5.804 -27.397 23.432 1.00 0.00 +ATOM 215 N N ASP A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 216 C CA ASP A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 217 C C ASP A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 218 O O ASP A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 219 C CB ASP A 34 -0.596 -25.817 20.416 1.00 0.00 +ATOM 220 C CG ASP A 34 0.156 -25.919 21.707 1.00 0.00 +ATOM 221 O OD1 ASP A 34 -0.333 -25.520 22.761 1.00 0.00 +ATOM 222 O OD2 ASP A 34 1.594 -26.115 21.679 1.00 0.00 +ATOM 223 N N ASP A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 224 C CA ASP A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 225 C C ASP A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 226 O O ASP A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 227 C CB ASP A 35 -2.719 -31.155 20.618 1.00 0.00 +ATOM 228 C CG ASP A 35 -4.173 -30.797 20.607 1.00 0.00 +ATOM 229 O OD1 ASP A 35 -4.548 -29.649 20.832 1.00 0.00 +ATOM 230 O OD2 ASP A 35 -5.165 -31.851 20.727 1.00 0.00 +ATOM 231 N N GLY A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 232 C CA GLY A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 233 C C GLY A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 234 O O GLY A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 235 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 236 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 237 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 238 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 239 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 240 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 241 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 242 N N ARG A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 243 C CA ARG A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 244 C C ARG A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 245 O O ARG A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 246 C CB ARG A 38 -5.286 -25.220 18.310 1.00 0.00 +ATOM 247 C CG ARG A 38 -5.948 -26.553 17.933 1.00 0.00 +ATOM 248 C CD ARG A 38 -7.421 -26.337 17.510 1.00 0.00 +ATOM 249 N NE ARG A 38 -8.092 -25.417 18.436 1.00 0.00 +ATOM 250 C CZ ARG A 38 -8.299 -24.090 17.676 1.00 0.00 +ATOM 251 N NH1 ARG A 38 -9.427 -23.494 17.746 1.00 0.00 +ATOM 252 N NH2 ARG A 38 -7.153 -23.402 17.067 1.00 0.00 +ATOM 253 N N GLY A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 254 C CA GLY A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 255 C C GLY A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 256 O O GLY A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 257 N N ASP A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 258 C CA ASP A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 259 C C ASP A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 260 O O ASP A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 261 C CB ASP A 40 -1.560 -24.087 23.631 1.00 0.00 +ATOM 262 C CG ASP A 40 -2.099 -23.316 24.796 1.00 0.00 +ATOM 263 O OD1 ASP A 40 -2.519 -22.169 24.661 1.00 0.00 +ATOM 264 O OD2 ASP A 40 -1.774 -23.745 26.144 1.00 0.00 +ATOM 265 N N PRO A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 266 C CA PRO A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 267 C C PRO A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 268 O O PRO A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 269 C CB PRO A 41 -3.093 -19.727 23.288 1.00 0.00 +ATOM 270 C CG PRO A 41 -1.725 -20.446 23.358 1.00 0.00 +ATOM 271 C CD PRO A 41 -1.992 -21.955 23.347 1.00 0.00 +ATOM 272 N N GLU A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 273 C CA GLU A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 274 C C GLU A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 275 O O GLU A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 276 C CB GLU A 42 -3.782 -20.705 18.358 1.00 0.00 +ATOM 277 C CG GLU A 42 -2.857 -21.766 18.992 1.00 0.00 +ATOM 278 C CD GLU A 42 -1.798 -22.223 17.972 1.00 0.00 +ATOM 279 O OE1 GLU A 42 -2.068 -23.108 17.181 1.00 0.00 +ATOM 280 O OE2 GLU A 42 -0.436 -21.831 18.145 1.00 0.00 +ATOM 281 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 282 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 283 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 284 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 285 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 286 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 287 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 288 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 289 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 290 N N THR A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 291 C CA THR A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 292 C C THR A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 293 O O THR A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 294 C CB THR A 44 -8.345 -17.351 22.693 1.00 0.00 +ATOM 295 O OG1 THR A 44 -7.324 -17.074 21.717 1.00 0.00 +ATOM 296 C CG2 THR A 44 -9.150 -16.063 22.964 1.00 0.00 +ATOM 297 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 298 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 299 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 300 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 301 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 302 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 303 N N ARG A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 304 C CA ARG A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 305 C C ARG A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 306 O O ARG A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 307 C CB ARG A 46 -11.790 -16.696 14.840 1.00 0.00 +ATOM 308 C CG ARG A 46 -12.961 -17.508 15.411 1.00 0.00 +ATOM 309 C CD ARG A 46 -14.313 -16.824 15.097 1.00 0.00 +ATOM 310 N NE ARG A 46 -14.228 -15.380 15.346 1.00 0.00 +ATOM 311 C CZ ARG A 46 -14.232 -14.688 13.966 1.00 0.00 +ATOM 312 N NH1 ARG A 46 -14.972 -13.663 13.779 1.00 0.00 +ATOM 313 N NH2 ARG A 46 -13.236 -15.057 12.952 1.00 0.00 +ATOM 314 N N GLU A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 315 C CA GLU A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 316 C C GLU A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 317 O O GLU A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 318 C CB GLU A 47 -10.933 -11.599 14.362 1.00 0.00 +ATOM 319 C CG GLU A 47 -9.579 -12.324 14.519 1.00 0.00 +ATOM 320 C CD GLU A 47 -9.092 -12.840 13.153 1.00 0.00 +ATOM 321 O OE1 GLU A 47 -9.482 -13.918 12.743 1.00 0.00 +ATOM 322 O OE2 GLU A 47 -7.978 -12.213 12.518 1.00 0.00 +ATOM 323 N N ALA A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 324 C CA ALA A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 325 C C ALA A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 326 O O ALA A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 327 C CB ALA A 48 -15.008 -11.001 10.863 1.00 0.00 +ATOM 328 N N ARG A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 329 C CA ARG A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 330 C C ARG A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 331 O O ARG A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 332 C CB ARG A 49 -11.336 -8.552 7.855 1.00 0.00 +ATOM 333 C CG ARG A 49 -11.007 -10.051 7.806 1.00 0.00 +ATOM 334 C CD ARG A 49 -11.218 -10.616 6.381 1.00 0.00 +ATOM 335 N NE ARG A 49 -12.477 -10.119 5.813 1.00 0.00 +ATOM 336 C CZ ARG A 49 -12.102 -9.103 4.714 1.00 0.00 +ATOM 337 N NH1 ARG A 49 -12.698 -9.148 3.585 1.00 0.00 +ATOM 338 N NH2 ARG A 49 -11.237 -7.959 5.031 1.00 0.00 +ATOM 339 N N ASP A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 340 C CA ASP A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 341 C C ASP A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 342 O O ASP A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 343 C CB ASP A 50 -16.464 -6.765 6.379 1.00 0.00 +ATOM 344 C CG ASP A 50 -16.999 -6.629 7.771 1.00 0.00 +ATOM 345 O OD1 ASP A 50 -16.434 -7.157 8.725 1.00 0.00 +ATOM 346 O OD2 ASP A 50 -18.379 -6.220 7.964 1.00 0.00 +ATOM 347 N N GLY A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 348 C CA GLY A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 349 C C GLY A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 350 O O GLY A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 351 N N ARG A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 352 C CA ARG A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 353 C C ARG A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 354 O O ARG A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 355 C CB ARG A 52 -18.800 -1.691 9.864 1.00 0.00 +ATOM 356 C CG ARG A 52 -20.240 -1.238 10.142 1.00 0.00 +ATOM 357 C CD ARG A 52 -20.575 -1.354 11.648 1.00 0.00 +ATOM 358 N NE ARG A 52 -20.087 -2.630 12.185 1.00 0.00 +ATOM 359 C CZ ARG A 52 -18.877 -2.303 13.085 1.00 0.00 +ATOM 360 N NH1 ARG A 52 -18.778 -2.856 14.232 1.00 0.00 +ATOM 361 N NH2 ARG A 52 -17.739 -1.547 12.545 1.00 0.00 +ATOM 362 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 363 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 364 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 365 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 366 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 367 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 368 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 369 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 370 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 371 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 372 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 373 N N PRO A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 374 C CA PRO A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 375 C C PRO A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 376 O O PRO A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 377 C CB PRO A 54 -24.021 -1.034 4.327 1.00 0.00 +ATOM 378 C CG PRO A 54 -24.014 -2.575 4.464 1.00 0.00 +ATOM 379 C CD PRO A 54 -23.307 -2.921 5.779 1.00 0.00 +ATOM 380 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 381 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 382 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 383 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 384 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 385 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 386 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 387 N N VAL A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 388 C CA VAL A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 389 C C VAL A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 390 O O VAL A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 391 C CB VAL A 56 -25.404 3.719 12.540 1.00 0.00 +ATOM 392 C CG2 VAL A 56 -26.737 4.147 11.877 1.00 0.00 +ATOM 393 C CG1 VAL A 56 -25.528 3.862 14.071 1.00 0.00 +ATOM 394 N N PRO A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 395 C CA PRO A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 396 C C PRO A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 397 O O PRO A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 398 C CB PRO A 57 -27.240 0.260 15.259 1.00 0.00 +ATOM 399 C CG PRO A 57 -26.558 1.649 15.255 1.00 0.00 +ATOM 400 C CD PRO A 57 -27.512 2.637 15.933 1.00 0.00 +ATOM 401 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 402 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 403 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 404 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 405 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 406 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 407 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 408 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 409 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 410 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 411 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 412 N N VAL A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 413 C CA VAL A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 414 C C VAL A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 415 O O VAL A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 416 C CB VAL A 59 -32.175 2.584 18.204 1.00 0.00 +ATOM 417 C CG2 VAL A 59 -30.672 2.224 18.102 1.00 0.00 +ATOM 418 C CG1 VAL A 59 -32.329 3.928 18.944 1.00 0.00 +ATOM 419 N N SER A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 420 C CA SER A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 421 C C SER A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 422 O O SER A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 423 C CB SER A 60 -33.488 6.595 15.253 1.00 0.00 +ATOM 424 O OG SER A 60 -34.647 5.743 15.224 1.00 0.00 +ATOM 425 N N LYS A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 426 C CA LYS A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 427 C C LYS A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 428 O O LYS A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 429 C CB LYS A 61 -34.093 9.566 19.236 1.00 0.00 +ATOM 430 C CG LYS A 61 -32.999 10.499 18.645 1.00 0.00 +ATOM 431 C CD LYS A 61 -32.062 9.705 17.722 1.00 0.00 +ATOM 432 C CE LYS A 61 -32.005 10.393 16.342 1.00 0.00 +ATOM 433 N NZ LYS A 61 -33.040 9.834 15.463 1.00 0.00 +ATOM 434 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 435 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 436 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 437 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 438 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 439 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 440 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 441 N N ALA A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 442 C CA ALA A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 443 C C ALA A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 444 O O ALA A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 445 C CB ALA A 63 -37.555 15.540 15.168 1.00 0.00 +ATOM 446 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 447 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 448 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 449 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 450 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 451 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 452 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 453 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 454 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 455 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 456 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 457 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 458 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 459 N N ALA A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 460 C CA ALA A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 461 C C ALA A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 462 O O ALA A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 463 C CB ALA A 66 -28.226 9.870 19.350 1.00 0.00 +ATOM 464 N N LYS A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 465 C CA LYS A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 466 C C LYS A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 467 O O LYS A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 468 C CB LYS A 67 -28.325 15.556 19.052 1.00 0.00 +ATOM 469 C CG LYS A 67 -29.086 15.939 20.352 1.00 0.00 +ATOM 470 C CD LYS A 67 -30.072 14.826 20.739 1.00 0.00 +ATOM 471 C CE LYS A 67 -29.801 14.393 22.195 1.00 0.00 +ATOM 472 N NZ LYS A 67 -28.835 13.287 22.215 1.00 0.00 +ATOM 473 N N GLY A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 474 C CA GLY A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 475 C C GLY A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 476 O O GLY A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 477 N N GLU A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 478 C CA GLU A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 479 C C GLU A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 480 O O GLU A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 481 C CB GLU A 69 -21.787 13.592 23.039 1.00 0.00 +ATOM 482 C CG GLU A 69 -21.975 14.964 23.721 1.00 0.00 +ATOM 483 C CD GLU A 69 -20.628 15.477 24.261 1.00 0.00 +ATOM 484 O OE1 GLU A 69 -20.245 15.120 25.360 1.00 0.00 +ATOM 485 O OE2 GLU A 69 -19.986 16.579 23.621 1.00 0.00 +ATOM 486 N N GLU A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 487 C CA GLU A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 488 C C GLU A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 489 O O GLU A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 490 C CB GLU A 70 -23.692 10.810 26.430 1.00 0.00 +ATOM 491 C CG GLU A 70 -23.043 12.161 26.802 1.00 0.00 +ATOM 492 C CD GLU A 70 -24.115 13.263 26.869 1.00 0.00 +ATOM 493 O OE1 GLU A 70 -24.448 13.842 25.851 1.00 0.00 +ATOM 494 O OE2 GLU A 70 -24.494 13.803 28.136 1.00 0.00 +ATOM 495 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 496 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 497 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 498 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 499 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 500 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 501 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 502 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 503 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 504 N N VAL A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA VAL A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C VAL A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O VAL A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 C CB VAL A 72 -26.633 9.796 20.950 1.00 0.00 +ATOM 509 C CG2 VAL A 72 -25.507 9.049 21.707 1.00 0.00 +ATOM 510 C CG1 VAL A 72 -26.987 9.019 19.666 1.00 0.00 +ATOM 511 N N ASP A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 512 C CA ASP A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 513 C C ASP A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 514 O O ASP A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 515 C CB ASP A 73 -30.768 6.887 21.419 1.00 0.00 +ATOM 516 C CG ASP A 73 -31.414 8.198 21.093 1.00 0.00 +ATOM 517 O OD1 ASP A 73 -30.870 9.263 21.373 1.00 0.00 +ATOM 518 O OD2 ASP A 73 -32.838 8.238 20.812 1.00 0.00 +ATOM 519 N N LYS A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 520 C CA LYS A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 521 C C LYS A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 522 O O LYS A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 523 C CB LYS A 74 -29.497 8.003 16.242 1.00 0.00 +ATOM 524 C CG LYS A 74 -28.576 9.254 16.315 1.00 0.00 +ATOM 525 C CD LYS A 74 -28.362 9.674 17.777 1.00 0.00 +ATOM 526 C CE LYS A 74 -26.848 9.758 18.064 1.00 0.00 +ATOM 527 N NZ LYS A 74 -26.361 8.465 18.560 1.00 0.00 +ATOM 528 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 529 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 530 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 531 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 532 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 533 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 534 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 535 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 536 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 537 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 538 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 539 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 540 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 541 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 542 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 543 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 544 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 545 N N ASP A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 546 C CA ASP A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 547 C C ASP A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 548 O O ASP A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 549 C CB ASP A 77 -25.485 13.098 12.754 1.00 0.00 +ATOM 550 C CG ASP A 77 -26.011 12.414 13.977 1.00 0.00 +ATOM 551 O OD1 ASP A 77 -26.803 11.478 13.893 1.00 0.00 +ATOM 552 O OD2 ASP A 77 -25.915 13.083 15.262 1.00 0.00 +ATOM 553 N N LYS A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 554 C CA LYS A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 555 C C LYS A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 556 O O LYS A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 557 C CB LYS A 78 -20.008 13.414 12.612 1.00 0.00 +ATOM 558 C CG LYS A 78 -20.364 14.805 13.207 1.00 0.00 +ATOM 559 C CD LYS A 78 -21.675 15.326 12.599 1.00 0.00 +ATOM 560 C CE LYS A 78 -22.656 15.680 13.735 1.00 0.00 +ATOM 561 N NZ LYS A 78 -23.488 14.514 14.058 1.00 0.00 +ATOM 562 N N ASP A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 563 C CA ASP A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 564 C C ASP A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 565 O O ASP A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 566 C CB ASP A 79 -22.502 9.403 16.652 1.00 0.00 +ATOM 567 C CG ASP A 79 -21.855 8.278 15.905 1.00 0.00 +ATOM 568 O OD1 ASP A 79 -21.781 8.289 14.678 1.00 0.00 +ATOM 569 O OD2 ASP A 79 -21.668 7.000 16.566 1.00 0.00 +ATOM 570 N N VAL A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 571 C CA VAL A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 572 C C VAL A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 573 O O VAL A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 574 C CB VAL A 80 -17.957 10.778 18.475 1.00 0.00 +ATOM 575 C CG2 VAL A 80 -18.514 12.076 17.838 1.00 0.00 +ATOM 576 C CG1 VAL A 80 -16.901 11.144 19.537 1.00 0.00 diff --git a/soup/prebiotic10/low/denovo174_s20.cif b/soup/prebiotic10/low/denovo174_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..dee8837e8bf85e323af8cb69cdbd5cf223ca1dac --- /dev/null +++ b/soup/prebiotic10/low/denovo174_s20.cif @@ -0,0 +1,601 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N ALA A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA ALA A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C ALA A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O ALA A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB ALA A 2 2.192 4.239 0.397 1.00 0.00 +ATOM 10 N N THR A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 11 C CA THR A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 12 C C THR A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 13 O O THR A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 14 C CB THR A 3 4.818 4.236 -4.258 1.00 0.00 +ATOM 15 O OG1 THR A 3 3.494 3.896 -4.707 1.00 0.00 +ATOM 16 C CG2 THR A 3 5.621 4.816 -5.442 1.00 0.00 +ATOM 17 N N ASP A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 18 C CA ASP A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 19 C C ASP A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 20 O O ASP A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 21 C CB ASP A 4 6.168 8.619 -5.807 1.00 0.00 +ATOM 22 C CG ASP A 4 6.796 7.568 -6.670 1.00 0.00 +ATOM 23 O OD1 ASP A 4 6.972 6.425 -6.255 1.00 0.00 +ATOM 24 O OD2 ASP A 4 7.556 7.970 -7.840 1.00 0.00 +ATOM 25 N N GLU A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 26 C CA GLU A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 27 C C GLU A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 28 O O GLU A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 29 C CB GLU A 5 3.582 6.205 -9.742 1.00 0.00 +ATOM 30 C CG GLU A 5 4.611 5.240 -9.114 1.00 0.00 +ATOM 31 C CD GLU A 5 3.890 4.173 -8.271 1.00 0.00 +ATOM 32 O OE1 GLU A 5 3.596 4.417 -7.115 1.00 0.00 +ATOM 33 O OE2 GLU A 5 3.835 2.824 -8.736 1.00 0.00 +ATOM 34 N N ASP A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 35 C CA ASP A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 36 C C ASP A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 37 O O ASP A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 38 C CB ASP A 6 -0.343 4.376 -7.312 1.00 0.00 +ATOM 39 C CG ASP A 6 0.739 3.399 -6.971 1.00 0.00 +ATOM 40 O OD1 ASP A 6 1.885 3.546 -7.389 1.00 0.00 +ATOM 41 O OD2 ASP A 6 0.377 2.078 -6.489 1.00 0.00 +ATOM 42 N N GLY A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA GLY A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C GLY A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O GLY A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 N N ALA A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 47 C CA ALA A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 48 C C ALA A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 49 O O ALA A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 50 C CB ALA A 8 -0.645 0.603 -1.149 1.00 0.00 +ATOM 51 N N GLY A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 52 C CA GLY A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 53 C C GLY A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 54 O O GLY A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 55 N N LYS A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 56 C CA LYS A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 57 C C LYS A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 58 O O LYS A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 59 C CB LYS A 10 -4.741 -2.651 3.850 1.00 0.00 +ATOM 60 C CG LYS A 10 -4.328 -3.327 2.513 1.00 0.00 +ATOM 61 C CD LYS A 10 -4.552 -2.365 1.337 1.00 0.00 +ATOM 62 C CE LYS A 10 -3.241 -2.227 0.537 1.00 0.00 +ATOM 63 N NZ LYS A 10 -2.451 -1.105 1.061 1.00 0.00 +ATOM 64 N N THR A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 65 C CA THR A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 66 C C THR A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 67 O O THR A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 68 C CB THR A 11 0.184 -1.936 6.428 1.00 0.00 +ATOM 69 O OG1 THR A 11 -0.926 -2.756 6.838 1.00 0.00 +ATOM 70 C CG2 THR A 11 1.464 -2.797 6.392 1.00 0.00 +ATOM 71 N N ALA A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 72 C CA ALA A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 73 C C ALA A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 74 O O ALA A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 75 C CB ALA A 12 1.321 -3.342 1.635 1.00 0.00 +ATOM 76 N N ASP A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 77 C CA ASP A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 78 C C ASP A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 79 O O ASP A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 80 C CB ASP A 13 3.738 1.088 0.488 1.00 0.00 +ATOM 81 C CG ASP A 13 3.009 1.776 1.601 1.00 0.00 +ATOM 82 O OD1 ASP A 13 2.009 1.277 2.111 1.00 0.00 +ATOM 83 O OD2 ASP A 13 3.224 3.195 1.821 1.00 0.00 +ATOM 84 N N LYS A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 85 C CA LYS A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 86 C C LYS A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 87 O O LYS A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 88 C CB LYS A 14 6.631 -0.828 4.888 1.00 0.00 +ATOM 89 C CG LYS A 14 7.489 -1.655 3.890 1.00 0.00 +ATOM 90 C CD LYS A 14 8.621 -0.789 3.315 1.00 0.00 +ATOM 91 C CE LYS A 14 9.970 -1.501 3.543 1.00 0.00 +ATOM 92 N NZ LYS A 14 10.549 -1.077 4.824 1.00 0.00 +ATOM 93 N N GLU A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 94 C CA GLU A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 95 C C GLU A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 96 O O GLU A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 97 C CB GLU A 15 8.933 3.926 3.826 1.00 0.00 +ATOM 98 C CG GLU A 15 7.517 4.249 4.348 1.00 0.00 +ATOM 99 C CD GLU A 15 7.544 4.432 5.876 1.00 0.00 +ATOM 100 O OE1 GLU A 15 7.457 3.458 6.601 1.00 0.00 +ATOM 101 O OE2 GLU A 15 7.372 5.735 6.433 1.00 0.00 +ATOM 102 N N ALA A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 103 C CA ALA A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 104 C C ALA A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 105 O O ALA A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 106 C CB ALA A 16 10.240 3.817 8.779 1.00 0.00 +ATOM 107 N N PRO A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 108 C CA PRO A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 109 C C PRO A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 110 O O PRO A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 111 C CB PRO A 17 11.007 -1.328 7.667 1.00 0.00 +ATOM 112 C CG PRO A 17 10.821 -0.433 6.419 1.00 0.00 +ATOM 113 C CD PRO A 17 10.564 0.997 6.908 1.00 0.00 +ATOM 114 N N ARG A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 115 C CA ARG A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 116 C C ARG A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 117 O O ARG A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 118 C CB ARG A 18 13.376 -1.394 13.031 1.00 0.00 +ATOM 119 C CG ARG A 18 11.948 -1.916 13.242 1.00 0.00 +ATOM 120 C CD ARG A 18 11.332 -1.333 14.535 1.00 0.00 +ATOM 121 N NE ARG A 18 12.304 -1.381 15.634 1.00 0.00 +ATOM 122 C CZ ARG A 18 12.753 0.071 15.898 1.00 0.00 +ATOM 123 N NH1 ARG A 18 12.825 0.499 17.100 1.00 0.00 +ATOM 124 N NH2 ARG A 18 13.308 0.882 14.806 1.00 0.00 +ATOM 125 N N PRO A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 126 C CA PRO A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 127 C C PRO A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 128 O O PRO A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 129 C CB PRO A 19 16.143 -3.470 8.830 1.00 0.00 +ATOM 130 C CG PRO A 19 16.227 -2.002 9.313 1.00 0.00 +ATOM 131 C CD PRO A 19 17.437 -1.889 10.247 1.00 0.00 +ATOM 132 N N VAL A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 133 C CA VAL A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 134 C C VAL A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 135 O O VAL A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 136 C CB VAL A 20 15.935 -5.617 13.598 1.00 0.00 +ATOM 137 C CG2 VAL A 20 15.999 -4.077 13.745 1.00 0.00 +ATOM 138 C CG1 VAL A 20 15.798 -6.258 14.994 1.00 0.00 +ATOM 139 N N THR A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 140 C CA THR A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 141 C C THR A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 142 O O THR A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 143 C CB THR A 21 11.811 -5.737 16.018 1.00 0.00 +ATOM 144 O OG1 THR A 21 11.961 -4.693 15.038 1.00 0.00 +ATOM 145 C CG2 THR A 21 10.312 -5.920 16.337 1.00 0.00 +ATOM 146 N N ALA A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 147 C CA ALA A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 148 C C ALA A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 149 O O ALA A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 150 C CB ALA A 22 10.717 -10.148 12.940 1.00 0.00 +ATOM 151 N N LYS A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 152 C CA LYS A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 153 C C LYS A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 154 O O LYS A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 155 C CB LYS A 23 7.043 -6.119 13.855 1.00 0.00 +ATOM 156 C CG LYS A 23 6.859 -6.263 12.318 1.00 0.00 +ATOM 157 C CD LYS A 23 5.868 -7.395 12.005 1.00 0.00 +ATOM 158 C CE LYS A 23 4.745 -6.850 11.100 1.00 0.00 +ATOM 159 N NZ LYS A 23 3.633 -6.359 11.925 1.00 0.00 +ATOM 160 N N VAL A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 161 C CA VAL A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 162 C C VAL A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 163 O O VAL A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 164 C CB VAL A 24 6.235 -11.613 12.887 1.00 0.00 +ATOM 165 C CG2 VAL A 24 7.723 -11.473 12.478 1.00 0.00 +ATOM 166 C CG1 VAL A 24 5.837 -13.103 12.859 1.00 0.00 +ATOM 167 N N THR A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 168 C CA THR A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 169 C C THR A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 170 O O THR A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 171 C CB THR A 25 3.968 -12.810 18.316 1.00 0.00 +ATOM 172 O OG1 THR A 25 2.863 -12.501 17.446 1.00 0.00 +ATOM 173 C CG2 THR A 25 3.673 -14.128 19.062 1.00 0.00 +ATOM 174 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 175 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 176 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 177 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 178 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 179 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 180 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 181 N N SER A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 182 C CA SER A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 183 C C SER A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 184 O O SER A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 185 C CB SER A 27 4.741 -18.637 20.797 1.00 0.00 +ATOM 186 O OG SER A 27 4.052 -18.277 19.586 1.00 0.00 +ATOM 187 N N ASP A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 188 C CA ASP A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 189 C C ASP A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 190 O O ASP A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 191 C CB ASP A 28 6.945 -23.140 20.122 1.00 0.00 +ATOM 192 C CG ASP A 28 7.360 -22.876 21.537 1.00 0.00 +ATOM 193 O OD1 ASP A 28 7.493 -21.729 21.958 1.00 0.00 +ATOM 194 O OD2 ASP A 28 7.987 -23.938 22.303 1.00 0.00 +ATOM 195 N N ALA A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 196 C CA ALA A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 197 C C ALA A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 198 O O ALA A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 199 C CB ALA A 29 2.677 -24.794 22.082 1.00 0.00 +ATOM 200 N N PRO A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 201 C CA PRO A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 202 C C PRO A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 203 O O PRO A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 204 C CB PRO A 30 1.481 -19.267 22.697 1.00 0.00 +ATOM 205 C CG PRO A 30 2.862 -19.547 22.058 1.00 0.00 +ATOM 206 C CD PRO A 30 2.786 -20.912 21.367 1.00 0.00 +ATOM 207 N N ARG A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 208 C CA ARG A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 209 C C ARG A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 210 O O ARG A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 211 C CB ARG A 31 -2.537 -19.775 19.268 1.00 0.00 +ATOM 212 C CG ARG A 31 -1.172 -20.398 18.939 1.00 0.00 +ATOM 213 C CD ARG A 31 -0.355 -19.475 18.005 1.00 0.00 +ATOM 214 N NE ARG A 31 -1.205 -18.951 16.928 1.00 0.00 +ATOM 215 C CZ ARG A 31 -1.435 -17.455 17.229 1.00 0.00 +ATOM 216 N NH1 ARG A 31 -1.326 -16.599 16.286 1.00 0.00 +ATOM 217 N NH2 ARG A 31 -1.993 -17.039 18.523 1.00 0.00 +ATOM 218 N N ASP A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 219 C CA ASP A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 220 C C ASP A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 221 O O ASP A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 222 C CB ASP A 32 -6.237 -22.744 20.995 1.00 0.00 +ATOM 223 C CG ASP A 32 -5.561 -22.800 19.660 1.00 0.00 +ATOM 224 O OD1 ASP A 32 -6.211 -22.823 18.618 1.00 0.00 +ATOM 225 O OD2 ASP A 32 -4.174 -23.224 19.583 1.00 0.00 +ATOM 226 N N PRO A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 227 C CA PRO A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 228 C C PRO A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 229 O O PRO A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 230 C CB PRO A 33 -5.813 -27.385 23.438 1.00 0.00 +ATOM 231 C CG PRO A 33 -7.109 -26.554 23.286 1.00 0.00 +ATOM 232 C CD PRO A 33 -7.901 -27.140 22.112 1.00 0.00 +ATOM 233 N N LYS A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 234 C CA LYS A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 235 C C LYS A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 236 O O LYS A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 237 C CB LYS A 34 -0.692 -25.775 20.317 1.00 0.00 +ATOM 238 C CG LYS A 34 0.356 -26.034 21.436 1.00 0.00 +ATOM 239 C CD LYS A 34 -0.213 -25.624 22.803 1.00 0.00 +ATOM 240 C CE LYS A 34 -0.097 -26.814 23.778 1.00 0.00 +ATOM 241 N NZ LYS A 34 -1.320 -27.625 23.722 1.00 0.00 +ATOM 242 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 243 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 244 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 245 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 246 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 247 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 248 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 249 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 250 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 251 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 252 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 253 N N ARG A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 254 C CA ARG A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 255 C C ARG A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 256 O O ARG A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 257 C CB ARG A 36 -3.503 -31.562 15.652 1.00 0.00 +ATOM 258 C CG ARG A 36 -4.283 -31.497 16.973 1.00 0.00 +ATOM 259 C CD ARG A 36 -5.507 -30.559 16.846 1.00 0.00 +ATOM 260 N NE ARG A 36 -5.137 -29.323 16.148 1.00 0.00 +ATOM 261 C CZ ARG A 36 -5.786 -29.387 14.749 1.00 0.00 +ATOM 262 N NH1 ARG A 36 -6.389 -28.360 14.288 1.00 0.00 +ATOM 263 N NH2 ARG A 36 -5.524 -30.531 13.866 1.00 0.00 +ATOM 264 N N SER A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 265 C CA SER A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 266 C C SER A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 267 O O SER A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 268 C CB SER A 37 -4.836 -27.474 13.623 1.00 0.00 +ATOM 269 O OG SER A 37 -5.782 -28.372 14.229 1.00 0.00 +ATOM 270 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 271 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 272 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 273 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 274 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 275 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 276 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 277 N N ASP A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 278 C CA ASP A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 279 C C ASP A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 280 O O ASP A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 281 C CB ASP A 39 0.372 -25.866 19.683 1.00 0.00 +ATOM 282 C CG ASP A 39 0.166 -24.414 19.382 1.00 0.00 +ATOM 283 O OD1 ASP A 39 -0.383 -23.668 20.190 1.00 0.00 +ATOM 284 O OD2 ASP A 39 0.244 -23.954 18.007 1.00 0.00 +ATOM 285 N N PRO A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 286 C CA PRO A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 287 C C PRO A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 288 O O PRO A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 289 C CB PRO A 40 -1.566 -24.099 23.582 1.00 0.00 +ATOM 290 C CG PRO A 40 -1.641 -22.617 24.020 1.00 0.00 +ATOM 291 C CD PRO A 40 -2.010 -22.589 25.507 1.00 0.00 +ATOM 292 N N ALA A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 293 C CA ALA A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 294 C C ALA A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 295 O O ALA A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 296 C CB ALA A 41 -3.102 -19.718 23.279 1.00 0.00 +ATOM 297 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 298 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 299 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 300 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 301 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 302 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 303 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 304 N N ASP A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 305 C CA ASP A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 306 C C ASP A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 307 O O ASP A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 308 C CB ASP A 43 -7.962 -23.122 20.977 1.00 0.00 +ATOM 309 C CG ASP A 43 -7.239 -23.232 22.285 1.00 0.00 +ATOM 310 O OD1 ASP A 43 -7.188 -24.297 22.896 1.00 0.00 +ATOM 311 O OD2 ASP A 43 -6.937 -22.026 23.034 1.00 0.00 +ATOM 312 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 313 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 314 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 315 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 316 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 317 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 318 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 319 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 320 N N ARG A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 321 C CA ARG A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 322 C C ARG A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 323 O O ARG A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 324 C CB ARG A 45 -12.027 -15.350 20.450 1.00 0.00 +ATOM 325 C CG ARG A 45 -11.177 -14.856 21.630 1.00 0.00 +ATOM 326 C CD ARG A 45 -10.392 -13.579 21.247 1.00 0.00 +ATOM 327 N NE ARG A 45 -9.791 -13.725 19.916 1.00 0.00 +ATOM 328 C CZ ARG A 45 -10.585 -12.807 18.963 1.00 0.00 +ATOM 329 N NH1 ARG A 45 -9.957 -12.063 18.137 1.00 0.00 +ATOM 330 N NH2 ARG A 45 -12.043 -12.949 18.847 1.00 0.00 +ATOM 331 N N VAL A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 332 C CA VAL A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 333 C C VAL A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 334 O O VAL A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 335 C CB VAL A 46 -11.740 -16.725 14.856 1.00 0.00 +ATOM 336 C CG2 VAL A 46 -13.124 -17.261 15.297 1.00 0.00 +ATOM 337 C CG1 VAL A 46 -11.882 -15.996 13.505 1.00 0.00 +ATOM 338 N N THR A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA THR A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C THR A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O THR A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB THR A 47 -10.927 -11.631 14.401 1.00 0.00 +ATOM 343 O OG1 THR A 47 -9.666 -12.300 14.216 1.00 0.00 +ATOM 344 C CG2 THR A 47 -10.976 -10.382 13.497 1.00 0.00 +ATOM 345 N N SER A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 346 C CA SER A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 347 C C SER A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 348 O O SER A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 349 C CB SER A 48 -15.004 -11.032 10.829 1.00 0.00 +ATOM 350 O OG SER A 48 -15.481 -10.337 11.994 1.00 0.00 +ATOM 351 N N ASP A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 352 C CA ASP A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 353 C C ASP A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 354 O O ASP A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 355 C CB ASP A 49 -11.332 -8.591 7.835 1.00 0.00 +ATOM 356 C CG ASP A 49 -11.321 -9.829 6.992 1.00 0.00 +ATOM 357 O OD1 ASP A 49 -11.583 -10.929 7.473 1.00 0.00 +ATOM 358 O OD2 ASP A 49 -10.627 -9.815 5.717 1.00 0.00 +ATOM 359 N N SER A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 360 C CA SER A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 361 C C SER A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 362 O O SER A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 363 C CB SER A 50 -16.420 -6.756 6.352 1.00 0.00 +ATOM 364 O OG SER A 50 -16.770 -6.967 7.731 1.00 0.00 +ATOM 365 N N GLU A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 366 C CA GLU A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 367 C C GLU A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 368 O O GLU A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 369 C CB GLU A 51 -17.166 -2.068 4.928 1.00 0.00 +ATOM 370 C CG GLU A 51 -17.697 -3.187 4.006 1.00 0.00 +ATOM 371 C CD GLU A 51 -19.031 -3.731 4.547 1.00 0.00 +ATOM 372 O OE1 GLU A 51 -19.025 -4.602 5.398 1.00 0.00 +ATOM 373 O OE2 GLU A 51 -20.245 -3.439 3.856 1.00 0.00 +ATOM 374 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 375 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 376 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 377 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 378 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 379 N N ARG A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 380 C CA ARG A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 381 C C ARG A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 382 O O ARG A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 383 C CB ARG A 53 -23.366 -3.183 9.731 1.00 0.00 +ATOM 384 C CG ARG A 53 -22.640 -2.771 11.019 1.00 0.00 +ATOM 385 C CD ARG A 53 -22.862 -3.817 12.137 1.00 0.00 +ATOM 386 N NE ARG A 53 -24.270 -4.227 12.185 1.00 0.00 +ATOM 387 C CZ ARG A 53 -24.335 -5.669 11.639 1.00 0.00 +ATOM 388 N NH1 ARG A 53 -25.031 -6.545 12.255 1.00 0.00 +ATOM 389 N NH2 ARG A 53 -23.792 -5.980 10.310 1.00 0.00 +ATOM 390 N N LYS A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 391 C CA LYS A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 392 C C LYS A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 393 O O LYS A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 394 C CB LYS A 54 -23.913 -0.951 4.261 1.00 0.00 +ATOM 395 C CG LYS A 54 -25.192 -1.823 4.395 1.00 0.00 +ATOM 396 C CD LYS A 54 -26.272 -1.067 5.185 1.00 0.00 +ATOM 397 C CE LYS A 54 -27.573 -1.028 4.356 1.00 0.00 +ATOM 398 N NZ LYS A 54 -27.599 0.182 3.525 1.00 0.00 +ATOM 399 N N THR A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 400 C CA THR A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 401 C C THR A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 402 O O THR A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 403 C CB THR A 55 -26.754 0.159 8.629 1.00 0.00 +ATOM 404 O OG1 THR A 55 -26.541 -1.259 8.500 1.00 0.00 +ATOM 405 C CG2 THR A 55 -27.533 0.438 9.931 1.00 0.00 +ATOM 406 N N SER A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 407 C CA SER A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 408 C C SER A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 409 O O SER A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 410 C CB SER A 56 -25.461 3.688 12.550 1.00 0.00 +ATOM 411 O OG SER A 56 -26.761 3.979 12.008 1.00 0.00 +ATOM 412 N N ALA A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 413 C CA ALA A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 414 C C ALA A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 415 O O ALA A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 416 C CB ALA A 57 -27.253 0.252 15.262 1.00 0.00 +ATOM 417 N N ARG A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA ARG A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C ARG A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O ARG A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 C CB ARG A 58 -31.858 -0.526 14.229 1.00 0.00 +ATOM 422 C CG ARG A 58 -30.906 -1.399 15.059 1.00 0.00 +ATOM 423 C CD ARG A 58 -31.228 -1.285 16.568 1.00 0.00 +ATOM 424 N NE ARG A 58 -31.454 0.117 16.940 1.00 0.00 +ATOM 425 C CZ ARG A 58 -32.965 0.269 17.212 1.00 0.00 +ATOM 426 N NH1 ARG A 58 -33.358 0.908 18.246 1.00 0.00 +ATOM 427 N NH2 ARG A 58 -33.942 -0.116 16.184 1.00 0.00 +ATOM 428 N N ARG A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 429 C CA ARG A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 430 C C ARG A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 431 O O ARG A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 432 C CB ARG A 59 -32.133 2.627 18.202 1.00 0.00 +ATOM 433 C CG ARG A 59 -30.769 1.926 18.143 1.00 0.00 +ATOM 434 C CD ARG A 59 -30.521 1.092 19.422 1.00 0.00 +ATOM 435 N NE ARG A 59 -30.906 1.855 20.615 1.00 0.00 +ATOM 436 C CZ ARG A 59 -32.198 1.212 21.160 1.00 0.00 +ATOM 437 N NH1 ARG A 59 -32.312 0.990 22.413 1.00 0.00 +ATOM 438 N NH2 ARG A 59 -33.373 1.064 20.289 1.00 0.00 +ATOM 439 N N PRO A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 440 C CA PRO A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 441 C C PRO A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 442 O O PRO A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 443 C CB PRO A 60 -33.524 6.558 15.262 1.00 0.00 +ATOM 444 C CG PRO A 60 -34.216 5.198 15.003 1.00 0.00 +ATOM 445 C CD PRO A 60 -35.730 5.431 15.048 1.00 0.00 +ATOM 446 N N ARG A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 447 C CA ARG A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 448 C C ARG A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 449 O O ARG A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 450 C CB ARG A 61 -34.044 9.650 19.191 1.00 0.00 +ATOM 451 C CG ARG A 61 -32.590 9.436 18.746 1.00 0.00 +ATOM 452 C CD ARG A 61 -31.685 9.104 19.956 1.00 0.00 +ATOM 453 N NE ARG A 61 -31.987 9.995 21.083 1.00 0.00 +ATOM 454 C CZ ARG A 61 -32.712 9.143 22.145 1.00 0.00 +ATOM 455 N NH1 ARG A 61 -32.372 9.243 23.372 1.00 0.00 +ATOM 456 N NH2 ARG A 61 -33.926 8.395 21.789 1.00 0.00 +ATOM 457 N N GLY A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 458 C CA GLY A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 459 C C GLY A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 460 O O GLY A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 461 N N PRO A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 462 C CA PRO A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 463 C C PRO A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 464 O O PRO A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 465 C CB PRO A 63 -37.567 15.531 15.164 1.00 0.00 +ATOM 466 C CG PRO A 63 -38.839 14.829 15.696 1.00 0.00 +ATOM 467 C CD PRO A 63 -38.605 13.317 15.614 1.00 0.00 +ATOM 468 N N SER A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 469 C CA SER A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 470 C C SER A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 471 O O SER A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 472 C CB SER A 64 -32.996 15.379 17.123 1.00 0.00 +ATOM 473 O OG SER A 64 -34.334 15.557 17.619 1.00 0.00 +ATOM 474 N N VAL A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 475 C CA VAL A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 476 C C VAL A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 477 O O VAL A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 478 C CB VAL A 65 -32.932 10.661 18.665 1.00 0.00 +ATOM 479 C CG2 VAL A 65 -33.166 10.639 17.134 1.00 0.00 +ATOM 480 C CG1 VAL A 65 -32.301 9.324 19.104 1.00 0.00 +ATOM 481 N N VAL A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 482 C CA VAL A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 483 C C VAL A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 484 O O VAL A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 485 C CB VAL A 66 -28.212 9.795 19.425 1.00 0.00 +ATOM 486 C CG2 VAL A 66 -28.998 9.927 18.098 1.00 0.00 +ATOM 487 C CG1 VAL A 66 -26.699 9.821 19.126 1.00 0.00 +ATOM 488 N N GLU A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 489 C CA GLU A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 490 C C GLU A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 491 O O GLU A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 492 C CB GLU A 67 -28.322 15.592 19.129 1.00 0.00 +ATOM 493 C CG GLU A 67 -29.744 15.313 19.662 1.00 0.00 +ATOM 494 C CD GLU A 67 -29.731 15.252 21.200 1.00 0.00 +ATOM 495 O OE1 GLU A 67 -29.449 14.208 21.759 1.00 0.00 +ATOM 496 O OE2 GLU A 67 -30.328 16.308 21.952 1.00 0.00 +ATOM 497 N N VAL A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 498 C CA VAL A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 499 C C VAL A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 500 O O VAL A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 501 C CB VAL A 68 -26.521 16.470 23.525 1.00 0.00 +ATOM 502 C CG2 VAL A 68 -27.933 15.840 23.615 1.00 0.00 +ATOM 503 C CG1 VAL A 68 -25.777 16.246 24.858 1.00 0.00 +ATOM 504 N N VAL A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 505 C CA VAL A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 506 C C VAL A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 507 O O VAL A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 508 C CB VAL A 69 -21.779 13.624 23.004 1.00 0.00 +ATOM 509 C CG2 VAL A 69 -22.116 14.790 23.965 1.00 0.00 +ATOM 510 C CG1 VAL A 69 -21.191 12.450 23.814 1.00 0.00 +ATOM 511 N N ARG A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 512 C CA ARG A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 513 C C ARG A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 514 O O ARG A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 515 C CB ARG A 70 -23.690 10.840 26.441 1.00 0.00 +ATOM 516 C CG ARG A 70 -23.055 12.199 26.772 1.00 0.00 +ATOM 517 C CD ARG A 70 -24.089 13.147 27.424 1.00 0.00 +ATOM 518 N NE ARG A 70 -25.367 13.087 26.703 1.00 0.00 +ATOM 519 C CZ ARG A 70 -26.360 12.339 27.616 1.00 0.00 +ATOM 520 N NH1 ARG A 70 -27.542 12.799 27.772 1.00 0.00 +ATOM 521 N NH2 ARG A 70 -26.033 10.998 28.121 1.00 0.00 +ATOM 522 N N GLU A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 523 C CA GLU A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 524 C C GLU A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 525 O O GLU A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 526 C CB GLU A 71 -28.383 11.504 26.261 1.00 0.00 +ATOM 527 C CG GLU A 71 -27.325 12.627 26.313 1.00 0.00 +ATOM 528 C CD GLU A 71 -27.046 13.157 24.895 1.00 0.00 +ATOM 529 O OE1 GLU A 71 -26.232 12.590 24.190 1.00 0.00 +ATOM 530 O OE2 GLU A 71 -27.506 14.457 24.525 1.00 0.00 +ATOM 531 N N ARG A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 532 C CA ARG A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 533 C C ARG A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 534 O O ARG A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 535 C CB ARG A 72 -26.628 9.736 20.946 1.00 0.00 +ATOM 536 C CG ARG A 72 -25.402 9.339 21.780 1.00 0.00 +ATOM 537 C CD ARG A 72 -25.212 7.803 21.788 1.00 0.00 +ATOM 538 N NE ARG A 72 -26.498 7.128 22.001 1.00 0.00 +ATOM 539 C CZ ARG A 72 -26.891 6.479 20.658 1.00 0.00 +ATOM 540 N NH1 ARG A 72 -27.329 5.279 20.642 1.00 0.00 +ATOM 541 N NH2 ARG A 72 -26.977 7.297 19.440 1.00 0.00 +ATOM 542 N N GLY A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 543 C CA GLY A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 544 C C GLY A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 545 O O GLY A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 546 N N PRO A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 547 C CA PRO A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 548 C C PRO A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 549 O O PRO A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 550 C CB PRO A 74 -29.380 8.090 16.284 1.00 0.00 +ATOM 551 C CG PRO A 74 -29.395 9.117 17.441 1.00 0.00 +ATOM 552 C CD PRO A 74 -28.964 8.386 18.717 1.00 0.00 +ATOM 553 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 554 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 555 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 556 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 557 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 558 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 559 N N THR A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 560 C CA THR A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 561 C C THR A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 562 O O THR A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 563 C CB THR A 76 -27.893 9.194 11.543 1.00 0.00 +ATOM 564 O OG1 THR A 76 -28.846 9.163 12.621 1.00 0.00 +ATOM 565 C CG2 THR A 76 -27.880 10.606 10.919 1.00 0.00 +ATOM 566 N N GLY A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 567 C CA GLY A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 568 C C GLY A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 569 O O GLY A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 570 N N ALA A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 571 C CA ALA A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 572 C C ALA A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 573 O O ALA A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 574 C CB ALA A 78 -20.083 13.518 12.693 1.00 0.00 +ATOM 575 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 576 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 577 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 578 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 579 N N THR A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 580 C CA THR A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 581 C C THR A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 582 O O THR A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 583 C CB THR A 80 -17.972 10.787 18.473 1.00 0.00 +ATOM 584 O OG1 THR A 80 -18.519 11.972 17.867 1.00 0.00 +ATOM 585 C CG2 THR A 80 -16.929 11.194 19.534 1.00 0.00 diff --git a/soup/prebiotic10/low/denovo20_s20.cif b/soup/prebiotic10/low/denovo20_s20.cif new file mode 100644 index 0000000000000000000000000000000000000000..8bacedb5ad3ae1839044c52e64d9f332d430365a --- /dev/null +++ b/soup/prebiotic10/low/denovo20_s20.cif @@ -0,0 +1,574 @@ +data_soup +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_seq_id +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +# +ATOM 1 N N GLY A 1 0.000 0.000 0.000 1.00 0.00 +ATOM 2 C CA GLY A 1 1.458 0.000 0.000 1.00 0.00 +ATOM 3 C C GLY A 1 2.004 1.422 0.000 1.00 0.00 +ATOM 4 O O GLY A 1 3.228 1.551 -0.000 1.00 0.00 +ATOM 5 N N LYS A 2 1.492 2.253 -0.902 1.00 0.00 +ATOM 6 C CA LYS A 2 1.927 3.641 -1.008 1.00 0.00 +ATOM 7 C C LYS A 2 3.202 3.752 -1.834 1.00 0.00 +ATOM 8 O O LYS A 2 3.668 4.880 -1.994 1.00 0.00 +ATOM 9 C CB LYS A 2 2.070 4.325 0.366 1.00 0.00 +ATOM 10 C CG LYS A 2 3.253 3.733 1.183 1.00 0.00 +ATOM 11 C CD LYS A 2 4.553 3.806 0.367 1.00 0.00 +ATOM 12 C CE LYS A 2 5.631 4.536 1.194 1.00 0.00 +ATOM 13 N NZ LYS A 2 5.591 5.975 0.907 1.00 0.00 +ATOM 14 N N ASP A 3 3.530 4.968 -2.257 1.00 0.00 +ATOM 15 C CA ASP A 3 4.725 5.211 -3.057 1.00 0.00 +ATOM 16 C C ASP A 3 4.782 6.659 -3.525 1.00 0.00 +ATOM 17 O O ASP A 3 5.750 6.987 -4.212 1.00 0.00 +ATOM 18 C CB ASP A 3 4.771 4.259 -4.328 1.00 0.00 +ATOM 19 C CG ASP A 3 3.493 4.355 -5.104 1.00 0.00 +ATOM 20 O OD1 ASP A 3 2.419 4.032 -4.602 1.00 0.00 +ATOM 21 O OD2 ASP A 3 3.546 4.445 -6.552 1.00 0.00 +ATOM 22 N N SER A 4 4.650 6.866 -4.832 1.00 0.00 +ATOM 23 C CA SER A 4 4.687 8.203 -5.410 1.00 0.00 +ATOM 24 C C SER A 4 3.805 8.286 -6.649 1.00 0.00 +ATOM 25 O O SER A 4 3.755 9.372 -7.228 1.00 0.00 +ATOM 26 C CB SER A 4 6.125 8.628 -5.780 1.00 0.00 +ATOM 27 O OG SER A 4 6.846 7.484 -6.272 1.00 0.00 +ATOM 28 N N VAL A 5 3.803 7.224 -7.448 1.00 0.00 +ATOM 29 C CA VAL A 5 3.003 7.175 -8.666 1.00 0.00 +ATOM 30 C C VAL A 5 1.565 6.778 -8.358 1.00 0.00 +ATOM 31 O O VAL A 5 0.790 6.703 -9.312 1.00 0.00 +ATOM 32 C CB VAL A 5 3.622 6.232 -9.737 1.00 0.00 +ATOM 33 C CG2 VAL A 5 4.349 5.048 -9.051 1.00 0.00 +ATOM 34 C CG1 VAL A 5 2.572 5.682 -10.724 1.00 0.00 +ATOM 35 N N THR A 6 1.340 6.241 -7.163 1.00 0.00 +ATOM 36 C CA THR A 6 0.009 5.818 -6.744 1.00 0.00 +ATOM 37 C C THR A 6 -0.100 5.788 -5.225 1.00 0.00 +ATOM 38 O O THR A 6 -1.183 5.445 -4.750 1.00 0.00 +ATOM 39 C CB THR A 6 -0.374 4.446 -7.355 1.00 0.00 +ATOM 40 O OG1 THR A 6 0.810 3.645 -7.522 1.00 0.00 +ATOM 41 C CG2 THR A 6 -1.395 3.670 -6.496 1.00 0.00 +ATOM 42 N N ASP A 7 -0.267 4.594 -4.667 1.00 0.00 +ATOM 43 C CA ASP A 7 -0.386 4.426 -3.223 1.00 0.00 +ATOM 44 C C ASP A 7 -0.592 2.961 -2.859 1.00 0.00 +ATOM 45 O O ASP A 7 -0.707 2.693 -1.663 1.00 0.00 +ATOM 46 C CB ASP A 7 -1.599 5.273 -2.643 1.00 0.00 +ATOM 47 C CG ASP A 7 -2.858 4.972 -3.394 1.00 0.00 +ATOM 48 O OD1 ASP A 7 -2.955 5.208 -4.596 1.00 0.00 +ATOM 49 O OD2 ASP A 7 -4.095 4.774 -2.658 1.00 0.00 +ATOM 50 N N SER A 8 -1.619 2.688 -2.061 1.00 0.00 +ATOM 51 C CA SER A 8 -1.926 1.327 -1.637 1.00 0.00 +ATOM 52 C C SER A 8 -2.948 1.325 -0.507 1.00 0.00 +ATOM 53 O O SER A 8 -3.289 0.229 -0.063 1.00 0.00 +ATOM 54 C CB SER A 8 -0.661 0.570 -1.178 1.00 0.00 +ATOM 55 O OG SER A 8 0.216 1.482 -0.492 1.00 0.00 +ATOM 56 N N LYS A 9 -2.477 1.525 0.719 1.00 0.00 +ATOM 57 C CA LYS A 9 -3.348 1.547 1.888 1.00 0.00 +ATOM 58 C C LYS A 9 -3.008 0.411 2.844 1.00 0.00 +ATOM 59 O O LYS A 9 -3.680 0.325 3.872 1.00 0.00 +ATOM 60 C CB LYS A 9 -4.843 1.556 1.514 1.00 0.00 +ATOM 61 C CG LYS A 9 -5.285 0.210 0.874 1.00 0.00 +ATOM 62 C CD LYS A 9 -4.933 -0.962 1.802 1.00 0.00 +ATOM 63 C CE LYS A 9 -6.201 -1.800 2.064 1.00 0.00 +ATOM 64 N NZ LYS A 9 -6.889 -1.302 3.263 1.00 0.00 +ATOM 65 N N ARG A 10 -4.025 -0.332 3.268 1.00 0.00 +ATOM 66 C CA ARG A 10 -3.836 -1.449 4.185 1.00 0.00 +ATOM 67 C C ARG A 10 -2.368 -1.847 4.266 1.00 0.00 +ATOM 68 O O ARG A 10 -2.083 -2.783 5.012 1.00 0.00 +ATOM 69 C CB ARG A 10 -4.686 -2.707 3.777 1.00 0.00 +ATOM 70 C CG ARG A 10 -5.168 -2.575 2.325 1.00 0.00 +ATOM 71 C CD ARG A 10 -4.260 -3.382 1.367 1.00 0.00 +ATOM 72 N NE ARG A 10 -2.846 -3.168 1.697 1.00 0.00 +ATOM 73 C CZ ARG A 10 -2.332 -4.476 2.334 1.00 0.00 +ATOM 74 N NH1 ARG A 10 -1.205 -4.954 1.968 1.00 0.00 +ATOM 75 N NH2 ARG A 10 -3.014 -5.045 3.504 1.00 0.00 +ATOM 76 N N LYS A 11 -1.563 -1.011 4.914 1.00 0.00 +ATOM 77 C CA LYS A 11 -0.136 -1.273 5.063 1.00 0.00 +ATOM 78 C C LYS A 11 0.387 -2.120 3.911 1.00 0.00 +ATOM 79 O O LYS A 11 1.583 -2.408 3.927 1.00 0.00 +ATOM 80 C CB LYS A 11 0.214 -1.886 6.433 1.00 0.00 +ATOM 81 C CG LYS A 11 -0.342 -3.330 6.577 1.00 0.00 +ATOM 82 C CD LYS A 11 0.146 -4.207 5.415 1.00 0.00 +ATOM 83 C CE LYS A 11 0.833 -5.467 5.982 1.00 0.00 +ATOM 84 N NZ LYS A 11 2.270 -5.218 6.152 1.00 0.00 +ATOM 85 N N SER A 12 1.706 -2.251 3.822 1.00 0.00 +ATOM 86 C CA SER A 12 2.336 -3.034 2.766 1.00 0.00 +ATOM 87 C C SER A 12 3.523 -2.291 2.168 1.00 0.00 +ATOM 88 O O SER A 12 4.138 -2.855 1.263 1.00 0.00 +ATOM 89 C CB SER A 12 1.337 -3.386 1.641 1.00 0.00 +ATOM 90 O OG SER A 12 0.440 -2.279 1.440 1.00 0.00 +ATOM 91 N N GLY A 13 3.261 -1.125 1.586 1.00 0.00 +ATOM 92 C CA GLY A 13 4.307 -0.313 0.976 1.00 0.00 +ATOM 93 C C GLY A 13 5.447 -0.066 1.955 1.00 0.00 +ATOM 94 O O GLY A 13 6.393 0.610 1.551 1.00 0.00 +ATOM 95 N N ALA A 14 5.103 0.209 3.209 1.00 0.00 +ATOM 96 C CA ALA A 14 6.097 0.466 4.244 1.00 0.00 +ATOM 97 C C ALA A 14 7.222 1.345 3.715 1.00 0.00 +ATOM 98 O O ALA A 14 8.124 1.632 4.501 1.00 0.00 +ATOM 99 C CB ALA A 14 6.705 -0.863 4.759 1.00 0.00 +ATOM 100 N N VAL A 15 8.201 1.631 4.566 1.00 0.00 +ATOM 101 C CA VAL A 15 9.337 2.463 4.185 1.00 0.00 +ATOM 102 C C VAL A 15 10.387 2.490 5.288 1.00 0.00 +ATOM 103 O O VAL A 15 11.397 3.162 5.082 1.00 0.00 +ATOM 104 C CB VAL A 15 8.904 3.905 3.795 1.00 0.00 +ATOM 105 C CG2 VAL A 15 7.671 4.336 4.627 1.00 0.00 +ATOM 106 C CG1 VAL A 15 10.034 4.937 3.985 1.00 0.00 +ATOM 107 N N PRO A 16 10.040 3.089 6.423 1.00 0.00 +ATOM 108 C CA PRO A 16 10.952 3.184 7.557 1.00 0.00 +ATOM 109 C C PRO A 16 11.474 1.810 7.954 1.00 0.00 +ATOM 110 O O PRO A 16 12.256 1.762 8.903 1.00 0.00 +ATOM 111 C CB PRO A 16 10.229 3.825 8.769 1.00 0.00 +ATOM 112 C CG PRO A 16 8.741 3.956 8.368 1.00 0.00 +ATOM 113 C CD PRO A 16 8.611 3.496 6.912 1.00 0.00 +ATOM 114 N N LYS A 17 10.588 0.965 8.472 1.00 0.00 +ATOM 115 C CA LYS A 17 10.958 -0.381 8.893 1.00 0.00 +ATOM 116 C C LYS A 17 12.316 -0.383 9.583 1.00 0.00 +ATOM 117 O O LYS A 17 12.737 -1.468 9.985 1.00 0.00 +ATOM 118 C CB LYS A 17 10.896 -1.401 7.740 1.00 0.00 +ATOM 119 C CG LYS A 17 12.001 -1.138 6.679 1.00 0.00 +ATOM 120 C CD LYS A 17 11.762 0.211 5.984 1.00 0.00 +ATOM 121 C CE LYS A 17 13.038 1.071 6.093 1.00 0.00 +ATOM 122 N NZ LYS A 17 12.980 1.898 7.306 1.00 0.00 +ATOM 123 N N ALA A 18 12.389 -1.024 10.745 1.00 0.00 +ATOM 124 C CA ALA A 18 13.629 -1.102 11.507 1.00 0.00 +ATOM 125 C C ALA A 18 14.552 -2.174 10.942 1.00 0.00 +ATOM 126 O O ALA A 18 15.635 -2.333 11.505 1.00 0.00 +ATOM 127 C CB ALA A 18 13.337 -1.430 12.993 1.00 0.00 +ATOM 128 N N ALA A 19 14.036 -2.970 10.011 1.00 0.00 +ATOM 129 C CA ALA A 19 14.812 -4.036 9.389 1.00 0.00 +ATOM 130 C C ALA A 19 15.118 -5.143 10.389 1.00 0.00 +ATOM 131 O O ALA A 19 15.771 -6.102 9.978 1.00 0.00 +ATOM 132 C CB ALA A 19 16.149 -3.484 8.832 1.00 0.00 +ATOM 133 N N ARG A 20 14.564 -5.026 11.591 1.00 0.00 +ATOM 134 C CA ARG A 20 14.776 -6.017 12.639 1.00 0.00 +ATOM 135 C C ARG A 20 13.492 -6.274 13.416 1.00 0.00 +ATOM 136 O O ARG A 20 13.547 -7.096 14.331 1.00 0.00 +ATOM 137 C CB ARG A 20 15.907 -5.590 13.644 1.00 0.00 +ATOM 138 C CG ARG A 20 16.204 -4.090 13.504 1.00 0.00 +ATOM 139 C CD ARG A 20 15.480 -3.278 14.604 1.00 0.00 +ATOM 140 N NE ARG A 20 14.097 -3.744 14.760 1.00 0.00 +ATOM 141 C CZ ARG A 20 14.028 -4.501 16.102 1.00 0.00 +ATOM 142 N NH1 ARG A 20 13.054 -4.282 16.899 1.00 0.00 +ATOM 143 N NH2 ARG A 20 14.941 -5.622 16.365 1.00 0.00 +ATOM 144 N N SER A 21 13.630 -6.747 14.650 1.00 0.00 +ATOM 145 C CA SER A 21 12.481 -7.035 15.500 1.00 0.00 +ATOM 146 C C SER A 21 11.472 -7.915 14.774 1.00 0.00 +ATOM 147 O O SER A 21 10.455 -8.228 15.392 1.00 0.00 +ATOM 148 C CB SER A 21 11.779 -5.743 15.973 1.00 0.00 +ATOM 149 O OG SER A 21 11.813 -4.769 14.915 1.00 0.00 +ATOM 150 N N PRO A 22 11.473 -7.847 13.446 1.00 0.00 +ATOM 151 C CA PRO A 22 10.558 -8.637 12.631 1.00 0.00 +ATOM 152 C C PRO A 22 9.112 -8.235 12.889 1.00 0.00 +ATOM 153 O O PRO A 22 8.244 -8.836 12.255 1.00 0.00 +ATOM 154 C CB PRO A 22 10.732 -10.146 12.945 1.00 0.00 +ATOM 155 C CG PRO A 22 11.695 -10.229 14.152 1.00 0.00 +ATOM 156 C CD PRO A 22 10.920 -10.840 15.324 1.00 0.00 +ATOM 157 N N ASP A 23 8.812 -7.859 14.127 1.00 0.00 +ATOM 158 C CA ASP A 23 7.465 -7.450 14.506 1.00 0.00 +ATOM 159 C C ASP A 23 6.460 -8.561 14.232 1.00 0.00 +ATOM 160 O O ASP A 23 5.283 -8.333 14.513 1.00 0.00 +ATOM 161 C CB ASP A 23 7.015 -6.147 13.717 1.00 0.00 +ATOM 162 C CG ASP A 23 7.199 -6.335 12.242 1.00 0.00 +ATOM 163 O OD1 ASP A 23 8.311 -6.535 11.760 1.00 0.00 +ATOM 164 O OD2 ASP A 23 6.154 -5.897 11.334 1.00 0.00 +ATOM 165 N N LYS A 24 6.861 -9.801 14.494 1.00 0.00 +ATOM 166 C CA LYS A 24 5.996 -10.955 14.276 1.00 0.00 +ATOM 167 C C LYS A 24 6.155 -11.975 15.396 1.00 0.00 +ATOM 168 O O LYS A 24 5.473 -12.997 15.322 1.00 0.00 +ATOM 169 C CB LYS A 24 6.193 -11.590 12.886 1.00 0.00 +ATOM 170 C CG LYS A 24 7.586 -12.269 12.756 1.00 0.00 +ATOM 171 C CD LYS A 24 8.702 -11.216 12.836 1.00 0.00 +ATOM 172 C CE LYS A 24 9.700 -11.618 13.940 1.00 0.00 +ATOM 173 N NZ LYS A 24 9.299 -11.018 15.219 1.00 0.00 +ATOM 174 N N PRO A 25 5.242 -11.942 16.361 1.00 0.00 +ATOM 175 C CA PRO A 25 5.279 -12.864 17.491 1.00 0.00 +ATOM 176 C C PRO A 25 5.572 -14.285 17.026 1.00 0.00 +ATOM 177 O O PRO A 25 5.628 -15.156 17.894 1.00 0.00 +ATOM 178 C CB PRO A 25 3.922 -12.842 18.241 1.00 0.00 +ATOM 179 C CG PRO A 25 2.969 -11.974 17.387 1.00 0.00 +ATOM 180 C CD PRO A 25 3.778 -11.413 16.212 1.00 0.00 +ATOM 181 N N PRO A 26 6.225 -15.065 17.881 1.00 0.00 +ATOM 182 C CA PRO A 26 6.567 -16.445 17.561 1.00 0.00 +ATOM 183 C C PRO A 26 5.926 -17.410 18.549 1.00 0.00 +ATOM 184 O O PRO A 26 6.144 -18.610 18.381 1.00 0.00 +ATOM 185 C CB PRO A 26 8.106 -16.633 17.589 1.00 0.00 +ATOM 186 C CG PRO A 26 8.695 -15.310 18.133 1.00 0.00 +ATOM 187 C CD PRO A 26 7.533 -14.329 18.323 1.00 0.00 +ATOM 188 N N ARG A 27 6.725 -17.924 19.480 1.00 0.00 +ATOM 189 C CA ARG A 27 6.237 -18.859 20.486 1.00 0.00 +ATOM 190 C C ARG A 27 6.447 -20.300 20.039 1.00 0.00 +ATOM 191 O O ARG A 27 6.074 -21.184 20.809 1.00 0.00 +ATOM 192 C CB ARG A 27 4.716 -18.642 20.817 1.00 0.00 +ATOM 193 C CG ARG A 27 4.052 -17.791 19.725 1.00 0.00 +ATOM 194 C CD ARG A 27 3.288 -18.684 18.718 1.00 0.00 +ATOM 195 N NE ARG A 27 4.097 -19.853 18.352 1.00 0.00 +ATOM 196 C CZ ARG A 27 3.444 -21.078 19.027 1.00 0.00 +ATOM 197 N NH1 ARG A 27 3.280 -22.153 18.356 1.00 0.00 +ATOM 198 N NH2 ARG A 27 3.221 -21.088 20.479 1.00 0.00 +ATOM 199 N N VAL A 28 5.430 -21.134 20.226 1.00 0.00 +ATOM 200 C CA VAL A 28 5.501 -22.539 19.843 1.00 0.00 +ATOM 201 C C VAL A 28 4.470 -23.364 20.602 1.00 0.00 +ATOM 202 O O VAL A 28 4.434 -24.571 20.361 1.00 0.00 +ATOM 203 C CB VAL A 28 6.929 -23.126 20.028 1.00 0.00 +ATOM 204 C CG2 VAL A 28 7.631 -22.453 21.233 1.00 0.00 +ATOM 205 C CG1 VAL A 28 6.921 -24.655 20.231 1.00 0.00 +ATOM 206 N N PRO A 29 3.198 -23.013 20.446 1.00 0.00 +ATOM 207 C CA PRO A 29 2.114 -23.721 21.116 1.00 0.00 +ATOM 208 C C PRO A 29 1.242 -22.758 21.911 1.00 0.00 +ATOM 209 O O PRO A 29 0.289 -23.241 22.523 1.00 0.00 +ATOM 210 C CB PRO A 29 2.690 -24.796 22.074 1.00 0.00 +ATOM 211 C CG PRO A 29 4.222 -24.583 22.092 1.00 0.00 +ATOM 212 C CD PRO A 29 4.618 -24.176 23.516 1.00 0.00 +ATOM 213 N N SER A 30 1.342 -21.470 21.597 1.00 0.00 +ATOM 214 C CA SER A 30 0.563 -20.445 22.281 1.00 0.00 +ATOM 215 C C SER A 30 -0.552 -19.920 21.387 1.00 0.00 +ATOM 216 O O SER A 30 -1.281 -19.046 21.857 1.00 0.00 +ATOM 217 C CB SER A 30 1.447 -19.264 22.737 1.00 0.00 +ATOM 218 O OG SER A 30 2.464 -19.021 21.748 1.00 0.00 +ATOM 219 N N SER A 31 -1.755 -20.457 21.562 1.00 0.00 +ATOM 220 C CA SER A 31 -2.908 -20.044 20.771 1.00 0.00 +ATOM 221 C C SER A 31 -4.014 -21.090 20.831 1.00 0.00 +ATOM 222 O O SER A 31 -5.043 -20.852 20.199 1.00 0.00 +ATOM 223 C CB SER A 31 -2.529 -19.789 19.296 1.00 0.00 +ATOM 224 O OG SER A 31 -1.535 -20.746 18.889 1.00 0.00 +ATOM 225 N N THR A 32 -4.146 -21.749 21.978 1.00 0.00 +ATOM 226 C CA THR A 32 -5.164 -22.775 22.166 1.00 0.00 +ATOM 227 C C THR A 32 -4.537 -24.162 22.221 1.00 0.00 +ATOM 228 O O THR A 32 -5.301 -25.115 22.378 1.00 0.00 +ATOM 229 C CB THR A 32 -6.258 -22.704 21.070 1.00 0.00 +ATOM 230 O OG1 THR A 32 -5.678 -22.232 19.840 1.00 0.00 +ATOM 231 C CG2 THR A 32 -6.945 -24.063 20.819 1.00 0.00 +ATOM 232 N N VAL A 33 -5.137 -25.053 23.004 1.00 0.00 +ATOM 233 C CA VAL A 33 -4.639 -26.416 23.146 1.00 0.00 +ATOM 234 C C VAL A 33 -3.919 -26.868 21.882 1.00 0.00 +ATOM 235 O O VAL A 33 -3.452 -28.007 21.882 1.00 0.00 +ATOM 236 C CB VAL A 33 -5.767 -27.416 23.530 1.00 0.00 +ATOM 237 C CG2 VAL A 33 -7.110 -26.976 22.896 1.00 0.00 +ATOM 238 C CG1 VAL A 33 -5.450 -28.863 23.101 1.00 0.00 +ATOM 239 N N THR A 34 -2.727 -26.326 21.653 1.00 0.00 +ATOM 240 C CA THR A 34 -1.934 -26.673 20.479 1.00 0.00 +ATOM 241 C C THR A 34 -1.571 -28.152 20.483 1.00 0.00 +ATOM 242 O O THR A 34 -0.899 -28.565 19.538 1.00 0.00 +ATOM 243 C CB THR A 34 -0.664 -25.791 20.367 1.00 0.00 +ATOM 244 O OG1 THR A 34 -0.207 -25.433 21.684 1.00 0.00 +ATOM 245 C CG2 THR A 34 0.484 -26.485 19.603 1.00 0.00 +ATOM 246 N N ARG A 35 -2.194 -28.917 19.593 1.00 0.00 +ATOM 247 C CA ARG A 35 -1.938 -30.349 19.492 1.00 0.00 +ATOM 248 C C ARG A 35 -2.354 -30.883 18.128 1.00 0.00 +ATOM 249 O O ARG A 35 -2.186 -32.085 17.923 1.00 0.00 +ATOM 250 C CB ARG A 35 -2.677 -31.169 20.611 1.00 0.00 +ATOM 251 C CG ARG A 35 -3.778 -30.314 21.256 1.00 0.00 +ATOM 252 C CD ARG A 35 -5.163 -30.656 20.657 1.00 0.00 +ATOM 253 N NE ARG A 35 -5.078 -30.768 19.196 1.00 0.00 +ATOM 254 C CZ ARG A 35 -5.219 -32.266 18.853 1.00 0.00 +ATOM 255 N NH1 ARG A 35 -5.989 -32.624 17.899 1.00 0.00 +ATOM 256 N NH2 ARG A 35 -4.314 -33.251 19.462 1.00 0.00 +ATOM 257 N N ASP A 36 -1.930 -30.201 17.070 1.00 0.00 +ATOM 258 C CA ASP A 36 -2.258 -30.605 15.708 1.00 0.00 +ATOM 259 C C ASP A 36 -2.524 -29.391 14.827 1.00 0.00 +ATOM 260 O O ASP A 36 -2.812 -29.607 13.650 1.00 0.00 +ATOM 261 C CB ASP A 36 -3.536 -31.549 15.679 1.00 0.00 +ATOM 262 C CG ASP A 36 -4.676 -30.913 16.413 1.00 0.00 +ATOM 263 O OD1 ASP A 36 -4.596 -30.655 17.612 1.00 0.00 +ATOM 264 O OD2 ASP A 36 -6.007 -30.956 15.834 1.00 0.00 +ATOM 265 N N VAL A 37 -3.321 -28.455 15.332 1.00 0.00 +ATOM 266 C CA VAL A 37 -3.656 -27.244 14.593 1.00 0.00 +ATOM 267 C C VAL A 37 -4.002 -26.104 15.542 1.00 0.00 +ATOM 268 O O VAL A 37 -4.304 -25.025 15.032 1.00 0.00 +ATOM 269 C CB VAL A 37 -4.802 -27.481 13.567 1.00 0.00 +ATOM 270 C CG2 VAL A 37 -5.789 -28.547 14.105 1.00 0.00 +ATOM 271 C CG1 VAL A 37 -5.578 -26.190 13.235 1.00 0.00 +ATOM 272 N N PRO A 38 -3.543 -26.206 16.784 1.00 0.00 +ATOM 273 C CA PRO A 38 -3.803 -25.184 17.791 1.00 0.00 +ATOM 274 C C PRO A 38 -2.857 -25.331 18.976 1.00 0.00 +ATOM 275 O O PRO A 38 -2.981 -24.521 19.894 1.00 0.00 +ATOM 276 C CB PRO A 38 -5.267 -25.287 18.290 1.00 0.00 +ATOM 277 C CG PRO A 38 -5.852 -26.571 17.655 1.00 0.00 +ATOM 278 C CD PRO A 38 -4.787 -27.153 16.720 1.00 0.00 +ATOM 279 N N VAL A 39 -1.978 -26.326 18.913 1.00 0.00 +ATOM 280 C CA VAL A 39 -1.017 -26.577 19.980 1.00 0.00 +ATOM 281 C C VAL A 39 -1.547 -26.080 21.319 1.00 0.00 +ATOM 282 O O VAL A 39 -0.820 -26.237 22.300 1.00 0.00 +ATOM 283 C CB VAL A 39 0.378 -25.961 19.670 1.00 0.00 +ATOM 284 C CG2 VAL A 39 0.216 -24.658 18.850 1.00 0.00 +ATOM 285 C CG1 VAL A 39 1.192 -25.663 20.946 1.00 0.00 +ATOM 286 N N LYS A 40 -2.139 -24.890 21.317 1.00 0.00 +ATOM 287 C CA LYS A 40 -2.688 -24.299 22.532 1.00 0.00 +ATOM 288 C C LYS A 40 -3.344 -22.956 22.237 1.00 0.00 +ATOM 289 O O LYS A 40 -3.846 -22.359 23.189 1.00 0.00 +ATOM 290 C CB LYS A 40 -1.649 -24.196 23.664 1.00 0.00 +ATOM 291 C CG LYS A 40 -2.302 -23.761 25.007 1.00 0.00 +ATOM 292 C CD LYS A 40 -2.857 -22.334 24.892 1.00 0.00 +ATOM 293 C CE LYS A 40 -4.345 -22.334 25.300 1.00 0.00 +ATOM 294 N NZ LYS A 40 -5.187 -22.556 24.118 1.00 0.00 +ATOM 295 N N GLY A 41 -3.542 -22.152 23.276 1.00 0.00 +ATOM 296 C CA GLY A 41 -4.161 -20.840 23.131 1.00 0.00 +ATOM 297 C C GLY A 41 -4.833 -20.701 21.771 1.00 0.00 +ATOM 298 O O GLY A 41 -5.392 -19.631 21.531 1.00 0.00 +ATOM 299 N N PRO A 42 -4.101 -20.168 20.799 1.00 0.00 +ATOM 300 C CA PRO A 42 -4.625 -19.979 19.452 1.00 0.00 +ATOM 301 C C PRO A 42 -6.072 -20.445 19.359 1.00 0.00 +ATOM 302 O O PRO A 42 -6.626 -20.336 18.265 1.00 0.00 +ATOM 303 C CB PRO A 42 -3.768 -20.770 18.430 1.00 0.00 +ATOM 304 C CG PRO A 42 -2.776 -21.618 19.262 1.00 0.00 +ATOM 305 C CD PRO A 42 -3.098 -23.094 19.004 1.00 0.00 +ATOM 306 N N GLU A 43 -6.544 -21.126 20.398 1.00 0.00 +ATOM 307 C CA GLU A 43 -7.912 -21.629 20.436 1.00 0.00 +ATOM 308 C C GLU A 43 -8.790 -20.756 21.323 1.00 0.00 +ATOM 309 O O GLU A 43 -9.972 -21.082 21.434 1.00 0.00 +ATOM 310 C CB GLU A 43 -8.008 -23.110 20.918 1.00 0.00 +ATOM 311 C CG GLU A 43 -6.703 -23.544 21.620 1.00 0.00 +ATOM 312 C CD GLU A 43 -6.611 -22.900 23.015 1.00 0.00 +ATOM 313 O OE1 GLU A 43 -6.155 -21.777 23.129 1.00 0.00 +ATOM 314 O OE2 GLU A 43 -6.776 -23.709 24.179 1.00 0.00 +ATOM 315 N N ASP A 44 -8.471 -19.468 21.389 1.00 0.00 +ATOM 316 C CA ASP A 44 -9.230 -18.524 22.201 1.00 0.00 +ATOM 317 C C ASP A 44 -10.446 -18.007 21.444 1.00 0.00 +ATOM 318 O O ASP A 44 -11.168 -17.200 22.029 1.00 0.00 +ATOM 319 C CB ASP A 44 -8.333 -17.286 22.635 1.00 0.00 +ATOM 320 C CG ASP A 44 -7.678 -16.666 21.440 1.00 0.00 +ATOM 321 O OD1 ASP A 44 -6.888 -17.302 20.746 1.00 0.00 +ATOM 322 O OD2 ASP A 44 -7.652 -15.220 21.314 1.00 0.00 +ATOM 323 N N SER A 45 -10.216 -17.098 20.502 1.00 0.00 +ATOM 324 C CA SER A 45 -11.292 -16.522 19.704 1.00 0.00 +ATOM 325 C C SER A 45 -10.768 -16.010 18.369 1.00 0.00 +ATOM 326 O O SER A 45 -11.588 -15.500 17.606 1.00 0.00 +ATOM 327 C CB SER A 45 -12.002 -15.369 20.448 1.00 0.00 +ATOM 328 O OG SER A 45 -11.031 -14.624 21.205 1.00 0.00 +ATOM 329 N N LYS A 46 -11.524 -16.252 17.303 1.00 0.00 +ATOM 330 C CA LYS A 46 -11.138 -15.816 15.967 1.00 0.00 +ATOM 331 C C LYS A 46 -11.512 -14.358 15.739 1.00 0.00 +ATOM 332 O O LYS A 46 -11.235 -13.875 14.641 1.00 0.00 +ATOM 333 C CB LYS A 46 -11.693 -16.734 14.860 1.00 0.00 +ATOM 334 C CG LYS A 46 -13.239 -16.623 14.742 1.00 0.00 +ATOM 335 C CD LYS A 46 -13.909 -17.149 16.020 1.00 0.00 +ATOM 336 C CE LYS A 46 -14.857 -16.067 16.578 1.00 0.00 +ATOM 337 N NZ LYS A 46 -14.136 -15.214 17.531 1.00 0.00 +ATOM 338 N N ALA A 47 -11.721 -13.989 14.479 1.00 0.00 +ATOM 339 C CA ALA A 47 -12.086 -12.623 14.124 1.00 0.00 +ATOM 340 C C ALA A 47 -12.539 -12.538 12.672 1.00 0.00 +ATOM 341 O O ALA A 47 -12.873 -11.430 12.255 1.00 0.00 +ATOM 342 C CB ALA A 47 -10.883 -11.667 14.326 1.00 0.00 +ATOM 343 N N ARG A 48 -13.000 -11.361 12.263 1.00 0.00 +ATOM 344 C CA ARG A 48 -13.465 -11.146 10.898 1.00 0.00 +ATOM 345 C C ARG A 48 -12.842 -9.892 10.300 1.00 0.00 +ATOM 346 O O ARG A 48 -13.160 -9.605 9.146 1.00 0.00 +ATOM 347 C CB ARG A 48 -15.030 -11.033 10.811 1.00 0.00 +ATOM 348 C CG ARG A 48 -15.622 -10.774 12.204 1.00 0.00 +ATOM 349 C CD ARG A 48 -15.930 -9.271 12.402 1.00 0.00 +ATOM 350 N NE ARG A 48 -14.817 -8.450 11.910 1.00 0.00 +ATOM 351 C CZ ARG A 48 -15.301 -7.770 10.612 1.00 0.00 +ATOM 352 N NH1 ARG A 48 -15.069 -6.528 10.427 1.00 0.00 +ATOM 353 N NH2 ARG A 48 -15.822 -8.583 9.504 1.00 0.00 +ATOM 354 N N GLU A 49 -13.295 -9.514 9.109 1.00 0.00 +ATOM 355 C CA GLU A 49 -12.783 -8.332 8.427 1.00 0.00 +ATOM 356 C C GLU A 49 -13.708 -7.913 7.292 1.00 0.00 +ATOM 357 O O GLU A 49 -13.379 -6.922 6.640 1.00 0.00 +ATOM 358 C CB GLU A 49 -11.340 -8.523 7.868 1.00 0.00 +ATOM 359 C CG GLU A 49 -10.968 -10.020 7.808 1.00 0.00 +ATOM 360 C CD GLU A 49 -11.711 -10.705 6.646 1.00 0.00 +ATOM 361 O OE1 GLU A 49 -12.843 -11.118 6.817 1.00 0.00 +ATOM 362 O OE2 GLU A 49 -10.984 -11.115 5.489 1.00 0.00 +ATOM 363 N N ARG A 50 -14.126 -6.651 7.302 1.00 0.00 +ATOM 364 C CA ARG A 50 -15.014 -6.123 6.274 1.00 0.00 +ATOM 365 C C ARG A 50 -15.139 -4.609 6.385 1.00 0.00 +ATOM 366 O O ARG A 50 -15.866 -4.046 5.567 1.00 0.00 +ATOM 367 C CB ARG A 50 -16.448 -6.762 6.338 1.00 0.00 +ATOM 368 C CG ARG A 50 -16.660 -7.458 7.690 1.00 0.00 +ATOM 369 C CD ARG A 50 -17.442 -8.781 7.513 1.00 0.00 +ATOM 370 N NE ARG A 50 -18.573 -8.591 6.597 1.00 0.00 +ATOM 371 C CZ ARG A 50 -18.213 -9.318 5.284 1.00 0.00 +ATOM 372 N NH1 ARG A 50 -19.086 -10.056 4.714 1.00 0.00 +ATOM 373 N NH2 ARG A 50 -16.967 -8.992 4.578 1.00 0.00 +ATOM 374 N N THR A 51 -16.347 -4.097 6.179 1.00 0.00 +ATOM 375 C CA THR A 51 -16.603 -2.663 6.255 1.00 0.00 +ATOM 376 C C THR A 51 -17.561 -2.340 7.394 1.00 0.00 +ATOM 377 O O THR A 51 -17.853 -1.156 7.559 1.00 0.00 +ATOM 378 C CB THR A 51 -17.132 -2.103 4.910 1.00 0.00 +ATOM 379 O OG1 THR A 51 -17.901 -3.116 4.236 1.00 0.00 +ATOM 380 C CG2 THR A 51 -18.001 -0.840 5.086 1.00 0.00 +ATOM 381 N N ALA A 52 -17.882 -3.345 8.203 1.00 0.00 +ATOM 382 C CA ALA A 52 -18.788 -3.169 9.331 1.00 0.00 +ATOM 383 C C ALA A 52 -20.208 -3.575 8.958 1.00 0.00 +ATOM 384 O O ALA A 52 -21.068 -3.470 9.833 1.00 0.00 +ATOM 385 C CB ALA A 52 -18.800 -1.692 9.799 1.00 0.00 +ATOM 386 N N VAL A 53 -21.092 -2.590 8.829 1.00 0.00 +ATOM 387 C CA VAL A 53 -22.484 -2.842 8.476 1.00 0.00 +ATOM 388 C C VAL A 53 -23.088 -1.646 7.753 1.00 0.00 +ATOM 389 O O VAL A 53 -24.265 -1.740 7.403 1.00 0.00 +ATOM 390 C CB VAL A 53 -23.341 -3.236 9.713 1.00 0.00 +ATOM 391 C CG2 VAL A 53 -22.818 -2.512 10.978 1.00 0.00 +ATOM 392 C CG1 VAL A 53 -24.838 -2.916 9.525 1.00 0.00 +ATOM 393 N N VAL A 54 -22.874 -1.573 6.444 1.00 0.00 +ATOM 394 C CA VAL A 54 -23.397 -0.479 5.634 1.00 0.00 +ATOM 395 C C VAL A 54 -24.453 0.308 6.399 1.00 0.00 +ATOM 396 O O VAL A 54 -24.971 1.261 5.816 1.00 0.00 +ATOM 397 C CB VAL A 54 -23.954 -0.974 4.268 1.00 0.00 +ATOM 398 C CG2 VAL A 54 -24.557 -2.392 4.419 1.00 0.00 +ATOM 399 C CG1 VAL A 54 -25.020 -0.026 3.683 1.00 0.00 +ATOM 400 N N GLY A 55 -24.435 0.195 7.723 1.00 0.00 +ATOM 401 C CA GLY A 55 -25.391 0.896 8.572 1.00 0.00 +ATOM 402 C C GLY A 55 -24.827 1.106 9.971 1.00 0.00 +ATOM 403 O O GLY A 55 -25.546 1.690 10.781 1.00 0.00 +ATOM 404 N N THR A 56 -25.463 1.982 10.741 1.00 0.00 +ATOM 405 C CA THR A 56 -25.026 2.275 12.101 1.00 0.00 +ATOM 406 C C THR A 56 -25.572 1.247 13.083 1.00 0.00 +ATOM 407 O O THR A 56 -25.269 1.391 14.268 1.00 0.00 +ATOM 408 C CB THR A 56 -25.417 3.713 12.530 1.00 0.00 +ATOM 409 O OG1 THR A 56 -26.644 4.093 11.881 1.00 0.00 +ATOM 410 C CG2 THR A 56 -25.584 3.860 14.057 1.00 0.00 +ATOM 411 N N SER A 57 -26.831 0.864 12.903 1.00 0.00 +ATOM 412 C CA SER A 57 -27.474 -0.113 13.773 1.00 0.00 +ATOM 413 C C SER A 57 -28.971 -0.182 13.503 1.00 0.00 +ATOM 414 O O SER A 57 -29.625 -0.976 14.180 1.00 0.00 +ATOM 415 C CB SER A 57 -27.240 0.208 15.265 1.00 0.00 +ATOM 416 O OG SER A 57 -27.258 1.634 15.453 1.00 0.00 +ATOM 417 N N VAL A 58 -29.715 0.782 14.036 1.00 0.00 +ATOM 418 C CA VAL A 58 -31.161 0.832 13.854 1.00 0.00 +ATOM 419 C C VAL A 58 -31.776 1.952 14.682 1.00 0.00 +ATOM 420 O O VAL A 58 -32.997 2.094 14.611 1.00 0.00 +ATOM 421 C CB VAL A 58 -31.840 -0.531 14.171 1.00 0.00 +ATOM 422 C CG2 VAL A 58 -31.068 -1.264 15.296 1.00 0.00 +ATOM 423 C CG1 VAL A 58 -33.318 -0.377 14.584 1.00 0.00 +ATOM 424 N N THR A 59 -32.210 1.624 15.895 1.00 0.00 +ATOM 425 C CA THR A 59 -32.820 2.601 16.788 1.00 0.00 +ATOM 426 C C THR A 59 -32.770 3.998 16.185 1.00 0.00 +ATOM 427 O O THR A 59 -33.256 4.912 16.851 1.00 0.00 +ATOM 428 C CB THR A 59 -32.163 2.580 18.192 1.00 0.00 +ATOM 429 O OG1 THR A 59 -30.775 2.221 18.070 1.00 0.00 +ATOM 430 C CG2 THR A 59 -32.274 3.932 18.928 1.00 0.00 +ATOM 431 N N GLY A 60 -32.790 5.015 17.041 1.00 0.00 +ATOM 432 C CA GLY A 60 -32.746 6.402 16.594 1.00 0.00 +ATOM 433 C C GLY A 60 -33.350 7.331 17.639 1.00 0.00 +ATOM 434 O O GLY A 60 -33.370 8.533 17.373 1.00 0.00 +ATOM 435 N N GLY A 61 -34.365 8.091 17.240 1.00 0.00 +ATOM 436 C CA GLY A 61 -35.032 9.024 18.141 1.00 0.00 +ATOM 437 C C GLY A 61 -35.708 10.145 17.364 1.00 0.00 +ATOM 438 O O GLY A 61 -36.307 10.998 18.020 1.00 0.00 +ATOM 439 N N PRO A 62 -36.585 9.778 16.435 1.00 0.00 +ATOM 440 C CA PRO A 62 -37.301 10.752 15.621 1.00 0.00 +ATOM 441 C C PRO A 62 -36.521 12.056 15.517 1.00 0.00 +ATOM 442 O O PRO A 62 -37.028 12.959 14.852 1.00 0.00 +ATOM 443 C CB PRO A 62 -38.695 11.039 16.235 1.00 0.00 +ATOM 444 C CG PRO A 62 -38.726 10.309 17.599 1.00 0.00 +ATOM 445 C CD PRO A 62 -37.416 9.525 17.736 1.00 0.00 +ATOM 446 N N THR A 63 -37.174 13.100 15.017 1.00 0.00 +ATOM 447 C CA THR A 63 -36.544 14.406 14.865 1.00 0.00 +ATOM 448 C C THR A 63 -35.353 14.549 15.803 1.00 0.00 +ATOM 449 O O THR A 63 -34.737 15.614 15.766 1.00 0.00 +ATOM 450 C CB THR A 63 -37.557 15.559 15.076 1.00 0.00 +ATOM 451 O OG1 THR A 63 -38.559 15.153 16.027 1.00 0.00 +ATOM 452 C CG2 THR A 63 -36.891 16.862 15.566 1.00 0.00 +ATOM 453 N N THR A 64 -34.185 14.101 15.353 1.00 0.00 +ATOM 454 C CA THR A 64 -32.968 14.178 16.152 1.00 0.00 +ATOM 455 C C THR A 64 -32.753 12.897 16.945 1.00 0.00 +ATOM 456 O O THR A 64 -31.753 12.843 17.661 1.00 0.00 +ATOM 457 C CB THR A 64 -32.975 15.415 17.087 1.00 0.00 +ATOM 458 O OG1 THR A 64 -34.327 15.713 17.482 1.00 0.00 +ATOM 459 C CG2 THR A 64 -32.110 15.218 18.350 1.00 0.00 +ATOM 460 N N SER A 65 -32.310 13.037 18.190 1.00 0.00 +ATOM 461 C CA SER A 65 -32.063 11.891 19.057 1.00 0.00 +ATOM 462 C C SER A 65 -30.584 11.528 19.074 1.00 0.00 +ATOM 463 O O SER A 65 -30.251 10.572 19.773 1.00 0.00 +ATOM 464 C CB SER A 65 -32.883 10.657 18.622 1.00 0.00 +ATOM 465 O OG SER A 65 -32.959 10.619 17.185 1.00 0.00 +ATOM 466 N N PRO A 66 -30.050 11.271 20.263 1.00 0.00 +ATOM 467 C CA PRO A 66 -28.645 10.911 20.419 1.00 0.00 +ATOM 468 C C PRO A 66 -27.751 12.136 20.285 1.00 0.00 +ATOM 469 O O PRO A 66 -26.538 11.958 20.398 1.00 0.00 +ATOM 470 C CB PRO A 66 -28.241 9.864 19.349 1.00 0.00 +ATOM 471 C CG PRO A 66 -29.451 9.732 18.393 1.00 0.00 +ATOM 472 C CD PRO A 66 -29.005 10.216 17.009 1.00 0.00 +ATOM 473 N N ALA A 67 -28.182 13.101 19.478 1.00 0.00 +ATOM 474 C CA ALA A 67 -27.421 14.325 19.262 1.00 0.00 +ATOM 475 C C ALA A 67 -26.411 14.545 20.380 1.00 0.00 +ATOM 476 O O ALA A 67 -25.706 15.551 20.306 1.00 0.00 +ATOM 477 C CB ALA A 67 -28.367 15.552 19.198 1.00 0.00 +ATOM 478 N N ASP A 68 -26.641 15.569 21.194 1.00 0.00 +ATOM 479 C CA ASP A 68 -25.751 15.888 22.304 1.00 0.00 +ATOM 480 C C ASP A 68 -24.926 14.674 22.709 1.00 0.00 +ATOM 481 O O ASP A 68 -24.134 14.821 23.640 1.00 0.00 +ATOM 482 C CB ASP A 68 -26.567 16.398 23.569 1.00 0.00 +ATOM 483 C CG ASP A 68 -27.651 15.426 23.922 1.00 0.00 +ATOM 484 O OD1 ASP A 68 -28.561 15.175 23.135 1.00 0.00 +ATOM 485 O OD2 ASP A 68 -27.866 15.076 25.314 1.00 0.00 +ATOM 486 N N ALA A 69 -23.909 14.356 21.915 1.00 0.00 +ATOM 487 C CA ALA A 69 -23.041 13.217 22.190 1.00 0.00 +ATOM 488 C C ALA A 69 -23.807 12.104 22.892 1.00 0.00 +ATOM 489 O O ALA A 69 -23.177 11.086 23.177 1.00 0.00 +ATOM 490 C CB ALA A 69 -21.848 13.642 23.084 1.00 0.00 +ATOM 491 N N SER A 70 -23.436 11.824 24.138 1.00 0.00 +ATOM 492 C CA SER A 70 -24.088 10.782 24.922 1.00 0.00 +ATOM 493 C C SER A 70 -25.603 10.874 24.800 1.00 0.00 +ATOM 494 O O SER A 70 -26.265 10.042 25.421 1.00 0.00 +ATOM 495 C CB SER A 70 -23.691 10.855 26.413 1.00 0.00 +ATOM 496 O OG SER A 70 -23.558 12.233 26.802 1.00 0.00 +ATOM 497 N N PRO A 71 -26.312 10.187 25.690 1.00 0.00 +ATOM 498 C CA PRO A 71 -27.770 10.190 25.685 1.00 0.00 +ATOM 499 C C PRO A 71 -28.311 9.960 24.280 1.00 0.00 +ATOM 500 O O PRO A 71 -29.535 9.942 24.148 1.00 0.00 +ATOM 501 C CB PRO A 71 -28.302 11.544 26.222 1.00 0.00 +ATOM 502 C CG PRO A 71 -27.067 12.459 26.390 1.00 0.00 +ATOM 503 C CD PRO A 71 -27.224 13.635 25.420 1.00 0.00 +ATOM 504 N N GLY A 72 -27.469 10.184 23.276 1.00 0.00 +ATOM 505 C CA GLY A 72 -27.861 10.001 21.884 1.00 0.00 +ATOM 506 C C GLY A 72 -28.851 8.852 21.741 1.00 0.00 +ATOM 507 O O GLY A 72 -29.256 8.601 20.606 1.00 0.00 +ATOM 508 N N ALA A 73 -28.526 7.894 20.880 1.00 0.00 +ATOM 509 C CA ALA A 73 -29.386 6.739 20.649 1.00 0.00 +ATOM 510 C C ALA A 73 -29.669 6.556 19.164 1.00 0.00 +ATOM 511 O O ALA A 73 -30.387 5.609 18.844 1.00 0.00 +ATOM 512 C CB ALA A 73 -30.734 6.904 21.396 1.00 0.00 +ATOM 513 N N SER A 74 -28.692 6.895 18.329 1.00 0.00 +ATOM 514 C CA SER A 74 -28.834 6.769 16.883 1.00 0.00 +ATOM 515 C C SER A 74 -27.498 6.437 16.231 1.00 0.00 +ATOM 516 O O SER A 74 -27.491 6.306 15.007 1.00 0.00 +ATOM 517 C CB SER A 74 -29.402 8.057 16.249 1.00 0.00 +ATOM 518 O OG SER A 74 -28.871 9.201 16.941 1.00 0.00 +ATOM 519 N N SER A 75 -27.544 5.987 14.981 1.00 0.00 +ATOM 520 C CA SER A 75 -26.338 5.633 14.242 1.00 0.00 +ATOM 521 C C SER A 75 -26.150 6.543 13.035 1.00 0.00 +ATOM 522 O O SER A 75 -25.162 6.340 12.330 1.00 0.00 +ATOM 523 C CB SER A 75 -26.366 4.163 13.771 1.00 0.00 +ATOM 524 O OG SER A 75 -27.710 3.810 13.397 1.00 0.00 +ATOM 525 N N ARG A 76 -26.618 7.782 13.148 1.00 0.00 +ATOM 526 C CA ARG A 76 -26.503 8.753 12.066 1.00 0.00 +ATOM 527 C C ARG A 76 -25.676 9.957 12.499 1.00 0.00 +ATOM 528 O O ARG A 76 -25.509 10.848 11.666 1.00 0.00 +ATOM 529 C CB ARG A 76 -27.904 9.248 11.557 1.00 0.00 +ATOM 530 C CG ARG A 76 -28.995 8.901 12.580 1.00 0.00 +ATOM 531 C CD ARG A 76 -29.335 10.126 13.462 1.00 0.00 +ATOM 532 N NE ARG A 76 -28.106 10.803 13.896 1.00 0.00 +ATOM 533 C CZ ARG A 76 -28.029 12.132 13.115 1.00 0.00 +ATOM 534 N NH1 ARG A 76 -27.726 13.208 13.733 1.00 0.00 +ATOM 535 N NH2 ARG A 76 -28.081 12.129 11.647 1.00 0.00 +ATOM 536 N N THR A 77 -25.440 10.878 11.571 1.00 0.00 +ATOM 537 C CA THR A 77 -24.662 12.079 11.854 1.00 0.00 +ATOM 538 C C THR A 77 -23.363 11.731 12.569 1.00 0.00 +ATOM 539 O O THR A 77 -22.619 12.667 12.862 1.00 0.00 +ATOM 540 C CB THR A 77 -25.483 13.113 12.667 1.00 0.00 +ATOM 541 O OG1 THR A 77 -26.413 12.425 13.523 1.00 0.00 +ATOM 542 C CG2 THR A 77 -24.598 14.042 13.524 1.00 0.00 +ATOM 543 N N GLY A 78 -22.342 12.560 12.379 1.00 0.00 +ATOM 544 C CA GLY A 78 -21.043 12.343 13.005 1.00 0.00 +ATOM 545 C C GLY A 78 -21.181 12.212 14.516 1.00 0.00 +ATOM 546 O O GLY A 78 -20.147 12.025 15.157 1.00 0.00 +ATOM 547 N N GLY A 79 -21.550 11.022 14.977 1.00 0.00 +ATOM 548 C CA GLY A 79 -21.719 10.763 16.402 1.00 0.00 +ATOM 549 C C GLY A 79 -20.370 10.689 17.106 1.00 0.00 +ATOM 550 O O GLY A 79 -20.384 10.474 18.318 1.00 0.00 +ATOM 551 N N ASP A 80 -20.347 10.065 18.279 1.00 0.00 +ATOM 552 C CA ASP A 80 -19.121 9.925 19.056 1.00 0.00 +ATOM 553 C C ASP A 80 -19.363 10.260 20.522 1.00 0.00 +ATOM 554 O O ASP A 80 -18.397 10.177 21.281 1.00 0.00 +ATOM 555 C CB ASP A 80 -17.974 10.871 18.497 1.00 0.00 +ATOM 556 C CG ASP A 80 -18.463 12.282 18.386 1.00 0.00 +ATOM 557 O OD1 ASP A 80 -19.397 12.575 17.644 1.00 0.00 +ATOM 558 O OD2 ASP A 80 -17.608 13.367 18.833 1.00 0.00 diff --git a/soup/prebiotic10/low/posttrain_soup.yaml b/soup/prebiotic10/low/posttrain_soup.yaml new file mode 100644 index 0000000000000000000000000000000000000000..977b7c48b7303388d169f1f58a24df3f681e4676 --- /dev/null +++ b/soup/prebiotic10/low/posttrain_soup.yaml @@ -0,0 +1,109 @@ +env: + env_abs_window: true + env_dT_clamp: 20.0 + env_dph_clamp: 2.0 + env_offset_clamp: true + env_offset_dim: 2 + env_ph_max: 10.0 + env_ph_min: 2.0 + env_temp_max: 330.0 + env_temp_min: 260.0 + episode_max_steps: 20 + force_clamp: 0.5 + force_dim: 16 + ionic_default: 0.0 + metric_dim: 5 + mutation_every: 20 + ph_max: 14.0 + ph_min: 0.0 + ph_rebuild_threshold: 0.05 + pressure: 1.0 + relax_iters: 50 + reward_ref: 100000 + strict_incomplete: true + temp_max: 400.0 + temp_min: 150.0 + tolerance: 2.0 + u_window: 10 +es: + conservation_external: '' + conservation_mask: false + conservation_threshold: 0.8 + crossover_rate: 0.5 + elites: 4 + fitness_survive_steps: 20 + freeze_backbone: true + generations: 50 + head_b_noise: 0.05 + head_c_noise: 0.05 + mutation_rate: 0.1 + n_mutations_per_candidate: + - 1 + - 3 + mutation_alphabet: GAVDESPTRK + population: 8 + q_gate: 0.5 +post: + anchor_ph: 7.0 + anchor_temp: 298.0 + ckpt_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain + ckpt_every: 10 + conf_batch: 16 + conf_lr: 0.0001 + conf_train_interval: 10 + env_delta_T: 5.0 + env_delta_ph: 5 + finetune_batch_size: 16 + finetune_epochs: 1 + finetune_lr: 0.0001 + finetune_out: checkpoints/pretrain/finetuned.weights.h5 + log_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/low/runs/posttrain + log_every: 10 + max_episodes: 40 + max_seq_len: 150 + min_seq_len: 70 + no_survivor_abort: 15 + escape_step_threshold: 5 + escape_after: 3 + recovery_episodes: 4 + recovery_delta_ph: 1.0 + recovery_delta_T: 5.0 + nan_watchdog: true + path_a_threads: 2 + phase_map_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/low/phase_maps + phase_map_interval: 0 + phase_map_ph_range: + - 2.0 + - 11.0 + - 1.0 + phase_map_temp_range: + - 250.0 + - 350.0 + - 10.0 + pretrain_ckpt: checkpoints/pretrain/NONE_soup + pretrain_config: configs/pretrain.yaml + pretrain_tfrecord_dir: data/tfrecords + pseudo_label_dir: ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels + pseudo_tfrecord_path: ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord + pseudo_weight_repeat: 8 + quick_check_steps: 20 +sac: + aa_dim: 20 + trace_layers: false + eager_update: false + batch_size: 32 + buffer_capacity: 300000 + discrete_position_dim: 256 + enable_mutation_head: true + gamma: 0.99 + gumbel_tau: 1.0 + hidden_dim: 256 + lr_actor: 0.0003 + lr_alpha: 0.0003 + lr_critic: 0.0003 + mutation_every: 20 + target_entropy_factor: 0.5 + tau: 0.005 + track_mutation_mask: true + u_ref: 100000 + update_every_steps: 20 diff --git a/soup/prebiotic10/low/pseudo.tfrecord b/soup/prebiotic10/low/pseudo.tfrecord new file mode 100644 index 0000000000000000000000000000000000000000..ea44f836a9cb913a3a0fd186ced5d71c716d2b5f --- /dev/null +++ b/soup/prebiotic10/low/pseudo.tfrecord @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7bd0d1525d1954435ddfa788c891b5f484b069fb3020cdedf73b7bbc940e6660 +size 735264 diff --git a/soup/prebiotic10/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_0_20.npz b/soup/prebiotic10/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_0_20.npz new file mode 100644 index 0000000000000000000000000000000000000000..bd844290c89243fc8341092c75a8b7bc69aa68d6 --- /dev/null +++ b/soup/prebiotic10/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_0_20.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:51d52ec59e21e7f019e2e22e5946dd58254fff46d9b63bce072a2ae1715bf535 +size 2046 diff --git a/soup/prebiotic10/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_1_20.npz b/soup/prebiotic10/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_1_20.npz new file mode 100644 index 0000000000000000000000000000000000000000..185c6ecdce5111c8aee006a16e3ad36e3c2df0a1 --- /dev/null +++ b/soup/prebiotic10/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_1_20.npz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid 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+13,9962.0,0.9893286664950501,420,20,1,0,nan,611.3338623046875,-127.12828063964844,-0.751336932182312 +14,10125.3,0.9886879509699669,440,20,1,0,nan,218.7698211669922,-126.90898132324219,-0.806235671043396 diff --git a/soup/prebiotic10/low/runs/posttrain/pathb_candidates.csv b/soup/prebiotic10/low/runs/posttrain/pathb_candidates.csv new file mode 100644 index 0000000000000000000000000000000000000000..bbbafc827d42e558cc8385c61d5e155821d0a0b5 --- /dev/null +++ b/soup/prebiotic10/low/runs/posttrain/pathb_candidates.csv @@ -0,0 +1,66 @@ +ep,tag,mutations,mut_seq,strategy,fitness,q,survived,ph,temp +0,soup_denovo102_s20,34:R>G,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKGKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.127,0.606,1,10.0,324.457 +0,soup_denovo102_s20,32:T>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPKRKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.217,0.611,1,10.0,324.457 +0,soup_denovo102_s20,32:T>P;34:R>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPKPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,11.765,0.588,1,10.0,324.457 +1,soup_denovo102_s20,34:G>A,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.579,0.629,1,2.0,327.351 +1,soup_denovo102_s20,33:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPGKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.127,0.606,1,2.0,327.351 +1,soup_denovo102_s20,33:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPGKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.308,0.615,1,2.0,327.351 +2,soup_denovo102_s20,33:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.127,0.606,1,3.707,328.781 +2,soup_denovo102_s20,32:T>P;33:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,12.217,0.611,1,3.707,328.781 +2,soup_denovo102_s20,33:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,13.484,0.674,1,3.707,328.781 +2,soup_denovo102_s20,60:K>D;61:V>G;73:A>G,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKAKARTRRSVKEPDTGGRTTTGPEGRDDGVGKDEGGGGAGGSKKTRVK,aggressive,12.851,0.643,1,3.707,328.781 +3,soup_denovo102_s20,32:T>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.398,0.62,1,6.819,326.352 +3,soup_denovo102_s20,32:T>P;34:A>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,12.398,0.62,1,6.819,326.352 +3,soup_denovo102_s20,28:T>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVTPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.127,0.606,1,6.819,326.352 +4,soup_denovo102_s20,34:A>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,12.127,0.606,1,3.949,315.758 +4,soup_denovo102_s20,28:T>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,11.403,0.57,1,3.949,315.758 +4,soup_denovo102_s20,34:A>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,12.398,0.62,1,3.949,315.758 +5,soup_denovo102_s20,28:T>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,11.765,0.588,1,3.394,320.088 +5,soup_denovo102_s20,27:E>G;28:T>G;29:K>S,TAKTRVVKKGKSKRVTKKGVVPGAVAGGSPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,11.765,0.588,1,3.394,320.088 +5,soup_denovo102_s20,40:R>S,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.308,0.615,1,3.394,320.088 +5,soup_denovo102_s20,68:G>P;69:G>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGPPGAGASKKTRVK,aggressive,12.398,0.62,1,3.394,320.088 +6,soup_denovo102_s20,40:R>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,13.032,0.652,1,10.0,330.0 +6,soup_denovo102_s20,28:S>G,TAKTRVVKKGKSKRVTKKGVVPGAVAEGKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,11.584,0.579,1,10.0,330.0 +6,soup_denovo102_s20,34:P>K,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,13.846,0.692,1,10.0,330.0 +7,soup_denovo102_s20,34:P>K;69:G>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPGAGASKKTRVK,aggressive,13.484,0.674,1,5.69,283.243 +7,soup_denovo102_s20,40:S>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRPSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,12.67,0.633,1,5.69,283.243 +8,soup_denovo102_s20,33:P>K;70:G>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPKKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,12.941,0.647,1,10.0,323.218 +8,soup_denovo102_s20,68:G>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGPPGAGASKKTRVK,aggressive,12.489,0.624,1,10.0,323.218 +8,soup_denovo102_s20,28:S>G;29:K>G;40:S>G,TAKTRVVKKGKSKRVTKKGVVPGAVAEGGPVPPKKARTRGSVKEPDTGGRTTTGPEGRDKVVGKDEGGPGAGASKKTRVK,aggressive,13.032,0.652,1,10.0,323.218 +9,soup_denovo102_s20,33:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,12.76,0.638,1,2.0,330.0 +9,soup_denovo102_s20,33:K>P;68:G>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGPPSAGASKKTRVK,aggressive,12.76,0.638,1,2.0,330.0 +10,soup_denovo102_s20,40:S>G;41:S>G,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRGGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,12.941,0.647,1,6.0,330.0 +10,soup_denovo102_s20,34:K>P;35:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,11.674,0.584,1,6.0,330.0 +11,soup_denovo102_s20,34:K>P;35:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRGGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,12.941,0.647,1,8.0,304.234 +11,soup_denovo102_s20,40:G>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,13.484,0.674,1,8.0,304.234 +11,soup_denovo102_s20,40:G>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.398,0.62,1,8.0,304.234 +11,soup_denovo102_s20,40:G>K;41:G>K,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRKKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,13.122,0.656,1,8.0,304.234 +12,soup_denovo102_s20,40:G>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.308,0.615,1,6.0,288.57 +12,soup_denovo102_s20,40:G>P;41:G>K,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,12.579,0.629,1,6.0,288.57 +12,soup_denovo102_s20,40:G>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.127,0.606,1,6.0,288.57 +12,soup_denovo102_s20,40:G>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.217,0.611,1,6.0,288.57 +12,soup_denovo102_s20,41:G>S;61:V>S;62:V>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRGSVKEPDTGGRTTTGPEGRDKSSGKDEGGPSAGASKKTRVK,aggressive,13.394,0.67,1,6.0,288.57 +13,soup_denovo102_s20,40:S>K;41:G>K,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRKKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,13.756,0.688,1,7.229,317.895 +13,soup_denovo102_s20,40:S>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.67,0.633,1,7.229,317.895 +13,soup_denovo102_s20,40:S>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,13.303,0.665,1,7.229,317.895 +13,soup_denovo102_s20,40:S>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,11.855,0.593,1,7.229,317.895 +14,soup_denovo102_s20,41:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRKPVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,12.851,0.643,1,10.0,293.913 +14,soup_denovo102_s20,40:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.579,0.629,1,10.0,293.913 +14,soup_denovo102_s20,40:K>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.76,0.638,1,10.0,293.913 +14,soup_denovo102_s20,40:K>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.308,0.615,1,10.0,293.913 +14,soup_denovo102_s20,40:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.851,0.643,1,10.0,293.913 +14,soup_denovo102_s20,40:K>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.851,0.643,1,10.0,293.913 +14,soup_denovo102_s20,77:T>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRKKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKPRVK,conservative,11.946,0.597,1,10.0,293.913 +14,soup_denovo102_s20,40:K>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,12.941,0.647,1,10.0,293.913 +0,soup_denovo130_s20,57:P>T;58:R>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTVSKPASVAKGEEEVDKSRDKDV,aggressive,12.308,0.615,1,2.0,294.869 +1,soup_denovo130_s20,58:T>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSVSKPASVAKGEEEVDKSRDKDV,conservative,11.946,0.597,1,2.0,295.086 +1,soup_denovo130_s20,60:S>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTVTKPASVAKGEEEVDKSRDKDV,conservative,12.67,0.633,1,2.0,295.086 +1,soup_denovo130_s20,59:V>T;69:E>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTTSKPASVAKGTEEVDKSRDKDV,aggressive,12.217,0.611,1,2.0,295.086 +7,soup_denovo130_s20,58:S>T;59:V>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTTSKPASVAKGEEEVDKSRDKDV,aggressive,12.76,0.638,1,2.0,330.0 +8,soup_denovo130_s20,57:T>E,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVETTSKPASVAKGEEEVDKSRDKDV,aggressive,11.765,0.588,1,2.0,329.122 +8,soup_denovo130_s20,60:S>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTTTKPASVAKGEEEVDKSRDKDV,aggressive,12.76,0.638,1,2.0,329.122 +9,soup_denovo130_s20,40:D>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDGRRPTVETTSKPASVAKGEEEVDKSRDKDV,conservative,12.579,0.629,1,2.0,291.546 +1,soup_denovo174_s20,4:D>E,GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,aggressive,12.217,0.611,1,4.516,271.687 +2,soup_denovo174_s20,57:A>P,GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,14.299,0.715,1,2.0,268.653 +3,soup_denovo174_s20,4:E>G,GATGEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,12.036,0.602,1,2.0,261.17 +5,soup_denovo174_s20,4:G>E;6:D>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,12.489,0.624,1,2.0,279.317 diff --git a/soup/prebiotic10/low/runs/posttrain/pathb_candidates_failures.csv b/soup/prebiotic10/low/runs/posttrain/pathb_candidates_failures.csv new file mode 100644 index 0000000000000000000000000000000000000000..4b8c971c8a404a0103889fa982c3894e90ea12d1 --- /dev/null +++ b/soup/prebiotic10/low/runs/posttrain/pathb_candidates_failures.csv @@ -0,0 +1,130 @@ +ep,tag,mutations,mut_seq,strategy,reason +0,soup_denovo102_s20,7:V>P,TAKTRVPKKGKSKRVTKKGVVPGAVAETKPVTKRKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=245K, U=1.085e8)" +0,soup_denovo102_s20,41:S>G,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKRKARTRRGVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 265/400 (T=299K, U=1.069e8)" +0,soup_denovo102_s20,9:K>R,TAKTRVVKRGKSKRVTKKGVVPGAVAETKPVTKRKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 326/400 (T=324K, U=1.033e8)" +0,soup_denovo102_s20,61:V>K,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKRKARTRRSVKEPDTGGRTTTGPEGRDKKVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=248K, U=1.118e8)" +1,soup_denovo102_s20,70:G>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKGKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGPAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=219K, U=1.020e8)" +1,soup_denovo102_s20,6:V>P,TAKTRPVKKGKSKRVTKKGVVPGAVAETKPVTKGKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 254/400 (T=293K, U=1.049e8)" +1,soup_denovo102_s20,41:S>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKGKARTRRPVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 258/400 (T=296K, U=1.057e8)" +1,soup_denovo102_s20,58:R>G;59:D>G,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKGKARTRRSVKEPDTGGRTTTGPEGGGKVVGKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=251K, U=1.087e8)" +2,soup_denovo102_s20,69:G>K;70:G>K,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGKKAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=258K, U=1.168e8)" +2,soup_denovo102_s20,28:T>P,TAKTRVVKKGKSKRVTKKGVVPGAVAEPKPVTKAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 230/400 (T=276K, U=1.096e8)" +2,soup_denovo102_s20,32:T>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPKAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=274K, U=1.027e8)" +3,soup_denovo102_s20,61:V>G,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPAKARTRRSVKEPDTGGRTTTGPEGRDKGVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=241K, U=1.040e8)" +3,soup_denovo102_s20,16:T>K,TAKTRVVKKGKSKRVKKKGVVPGAVAETKPVTPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=214K, U=1.044e8)" +4,soup_denovo102_s20,80:K>S,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVS,conservative,"mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=223K, U=1.035e8)" +4,soup_denovo102_s20,71:A>P,TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGPGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=272K, U=1.072e8)" +6,soup_denovo102_s20,28:S>K,TAKTRVVKKGKSKRVTKKGVVPGAVAEKKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=227K, U=1.027e8)" +6,soup_denovo102_s20,71:A>G,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGGGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=221K, U=1.027e8)" +6,soup_denovo102_s20,28:S>P,TAKTRVVKKGKSKRVTKKGVVPGAVAEPKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=240K, U=1.023e8)" +6,soup_denovo102_s20,23:G>R,TAKTRVVKKGKSKRVTKKGVVPRAVAESKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=269K, U=1.207e8)" +7,soup_denovo102_s20,28:S>G,TAKTRVVKKGKSKRVTKKGVVPGAVAEGKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=219K, U=1.069e8)" +7,soup_denovo102_s20,68:G>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGPGGAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=196K, U=1.068e8)" +7,soup_denovo102_s20,74:S>K,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGAKKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=221K, U=1.036e8)" +7,soup_denovo102_s20,62:V>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVSGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=204K, U=1.093e8)" +7,soup_denovo102_s20,73:A>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGSSKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=199K, U=1.203e8)" +7,soup_denovo102_s20,47:T>G,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRSSVKEPDGGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=214K, U=1.007e8)" +8,soup_denovo102_s20,28:S>G,TAKTRVVKKGKSKRVTKKGVVPGAVAEGKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPGAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=203K, U=1.118e8)" +8,soup_denovo102_s20,71:A>P;73:A>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPGPGPSKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 121/400 (T=190K, U=1.021e8)" +8,soup_denovo102_s20,79:V>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPGAGASKKTRSK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=225K, U=1.036e8)" +9,soup_denovo102_s20,29:K>S;41:S>G,TAKTRVVKKGKSKRVTKKGVVPGAVAESSPVPKKKARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=252K, U=1.116e8)" +9,soup_denovo102_s20,40:S>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPKKKARTRPSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 349/400 (T=330K, U=1.141e8)" +9,soup_denovo102_s20,34:K>P;35:K>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPKPPARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=250K, U=1.021e8)" +9,soup_denovo102_s20,22:P>R;23:G>R;24:A>R,TAKTRVVKKGKSKRVTKKGVVRRRVAESKPVPKKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=229K, U=1.083e8)" +9,soup_denovo102_s20,40:S>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPKKKARTRPSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=258K, U=1.000e8)" +10,soup_denovo102_s20,69:P>K,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGKSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=218K, U=1.134e8)" +10,soup_denovo102_s20,68:G>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGPPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=237K, U=1.098e8)" +10,soup_denovo102_s20,41:S>K,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=268K, U=1.032e8)" +10,soup_denovo102_s20,70:S>P;71:A>P,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPPPGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=245K, U=1.229e8)" +11,soup_denovo102_s20,28:S>G;29:K>S,TAKTRVVKKGKSKRVTKKGVVPGAVAEGSPVPPKKARTRGGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=243K, U=1.045e8)" +11,soup_denovo102_s20,49:G>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRGGVKEPDTGSRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,conservative,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=217K, U=1.021e8)" +11,soup_denovo102_s20,29:K>G,TAKTRVVKKGKSKRVTKKGVVPGAVAESGPVPPKKARTRGGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 263/400 (T=280K, U=1.173e8)" +11,soup_denovo102_s20,30:P>G,TAKTRVVKKGKSKRVTKKGVVPGAVAESKGVPPKKARTRGGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=260K, U=1.171e8)" +13,soup_denovo102_s20,62:V>S,TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSGVKEPDTGGRTTTGPEGRDKVSGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=216K, U=1.125e8)" +13,soup_denovo102_s20,10:G>K,TAKTRVVKKKKSKRVTKKGVVPGAVAESKPVPPPPARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 245/400 (T=279K, U=1.073e8)" +0,soup_denovo130_s20,1:V>T;3:A>T,TATRVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 276/400 (T=280K, U=1.009e8)" +0,soup_denovo130_s20,59:V>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRSSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=216K, U=1.072e8)" +0,soup_denovo130_s20,59:V>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRSSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 258/400 (T=268K, U=1.166e8)" +0,soup_denovo130_s20,78:K>A;79:D>A;80:V>A,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRVSKPASVAKGEEEVDKSRDAAA,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=221K, U=1.102e8)" +0,soup_denovo130_s20,22:T>E,VAARVVVPTGVVTSTRAGGAEEDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=196K, U=1.102e8)" +0,soup_denovo130_s20,20:A>E;22:T>E,VAARVVVPTGVVTSTRAGGEEEDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=223K, U=1.104e8)" +0,soup_denovo130_s20,80:V>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPRVSKPASVAKGEEEVDKSRDKDS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=221K, U=1.054e8)" +1,soup_denovo130_s20,1:V>T,TAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=219K, U=1.000e8)" +1,soup_denovo130_s20,70:E>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTVSKPASVAKGESEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=249K, U=1.055e8)" +2,soup_denovo130_s20,58:S>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 331/400 (T=298K, U=1.162e8)" +2,soup_denovo130_s20,59:V>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSSSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=223K, U=1.041e8)" +2,soup_denovo130_s20,58:S>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 338/400 (T=298K, U=1.001e8)" +2,soup_denovo130_s20,34:D>E;35:D>E;36:G>A,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSAEEAVRGDPEETSREARDGRRPTVTSVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=248K, U=1.026e8)" +2,soup_denovo130_s20,62:P>S;79:D>S;80:V>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSVSKSASVAKGEEEVDKSRDKSS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=237K, U=1.053e8)" +2,soup_denovo130_s20,59:V>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSTSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=213K, U=1.067e8)" +3,soup_denovo130_s20,57:T>P,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVPSVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=248K, U=1.016e8)" +3,soup_denovo130_s20,69:E>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSVSKPASVAKGSEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=243K, U=1.011e8)" +3,soup_denovo130_s20,59:V>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSSSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=261K, U=1.049e8)" +3,soup_denovo130_s20,69:E>S;79:D>S;80:V>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSVSKPASVAKGSEEVDKSRDKSS,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=270K, U=1.077e8)" +3,soup_denovo130_s20,59:V>E,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSESKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=217K, U=1.028e8)" +3,soup_denovo130_s20,58:S>D,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTDVSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=223K, U=1.062e8)" +7,soup_denovo130_s20,60:S>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSVTKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.157e8)" +7,soup_denovo130_s20,69:E>S;70:E>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSVSKPASVAKGSSEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.071e8)" +7,soup_denovo130_s20,59:V>G,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSGSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 286/400 (T=320K, U=1.117e8)" +7,soup_denovo130_s20,69:E>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSVSKPASVAKGSEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=269K, U=1.045e8)" +7,soup_denovo130_s20,58:S>P,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTPVSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=218K, U=1.017e8)" +8,soup_denovo130_s20,5:V>T;54:P>T,VAARTVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRTTVTTTSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.118e8)" +8,soup_denovo130_s20,56:V>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTTTTTSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=266K, U=1.015e8)" +8,soup_denovo130_s20,36:G>E,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDEVRGDPEETSREARDGRRPTVTTTSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 308/400 (T=329K, U=1.204e8)" +9,soup_denovo130_s20,59:T>D,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVETDSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=248K, U=1.071e8)" +9,soup_denovo130_s20,60:S>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVETTTKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=203K, U=1.159e8)" +9,soup_denovo130_s20,75:S>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVETTSKPASVAKGEEEVDKTRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=213K, U=1.123e8)" +9,soup_denovo130_s20,59:T>S;61:K>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVETSSSPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=198K, U=1.003e8)" +10,soup_denovo130_s20,40:S>P,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGPPEETSREARDGRRPTVETTSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=257K, U=1.106e8)" +10,soup_denovo130_s20,59:T>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDGRRPTVETSSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=227K, U=1.012e8)" +10,soup_denovo130_s20,51:G>S;52:R>E,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDSERPTVETTSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=203K, U=1.057e8)" +10,soup_denovo130_s20,29:G>E,VAARVVVPTGVVTSTRAGGAETDAPAVTEVPSADDGVRGSPEETSREARDGRRPTVETTSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=255K, U=1.013e8)" +12,soup_denovo130_s20,58:T>S,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDGRRPTVESTSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=267K, U=1.133e8)" +12,soup_denovo130_s20,57:E>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDGRRPTVTTTSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=260K, U=1.194e8)" +13,soup_denovo130_s20,57:E>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDGRRPTVTTTSKPASVAKGEEEVDKSRDKDV,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 249/400 (T=292K, U=1.005e8)" +14,soup_denovo130_s20,58:T>V,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDGRRPTVEVTSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=232K, U=1.189e8)" +14,soup_denovo130_s20,49:R>T,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREATDGRRPTVETTSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=229K, U=1.016e8)" +14,soup_denovo130_s20,58:T>V,VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDGRRPTVEVTSKPASVAKGEEEVDKSRDKDV,conservative,"mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=271K, U=1.033e8)" +0,soup_denovo174_s20,71:E>P,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRPRGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=212K, U=1.088e8)" +0,soup_denovo174_s20,9:G>P;10:K>P,GATDEDGAPPTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 125/400 (T=175K, U=1.149e8)" +0,soup_denovo174_s20,3:T>P;4:D>P,GAPPEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=211K, U=1.061e8)" +0,soup_denovo174_s20,4:D>P,GATPEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=217K, U=1.122e8)" +0,soup_denovo174_s20,5:E>P,GATDPDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=198K, U=1.049e8)" +0,soup_denovo174_s20,17:P>E,GATDEDGAGKTADKEAERPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=198K, U=1.045e8)" +1,soup_denovo174_s20,6:D>P,GATDEPGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=230K, U=1.125e8)" +1,soup_denovo174_s20,8:A>P;9:G>P;10:K>P,GATDEDGPPPTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=187K, U=1.189e8)" +1,soup_denovo174_s20,16:A>P,GATDEDGAGKTADKEPPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=206K, U=1.080e8)" +1,soup_denovo174_s20,5:E>P,GATDPDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=199K, U=1.021e8)" +1,soup_denovo174_s20,71:E>P,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRPRGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=188K, U=1.019e8)" +1,soup_denovo174_s20,75:S>G;76:T>P;77:G>P,GATDEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPGPPAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=204K, U=1.017e8)" +2,soup_denovo174_s20,70:R>E,GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVEERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 244/400 (T=238K, U=1.102e8)" +2,soup_denovo174_s20,6:D>P;7:G>P,GATEEPPAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=199K, U=1.072e8)" +2,soup_denovo174_s20,16:A>G,GATEEDGAGKTADKEGPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=201K, U=1.022e8)" +2,soup_denovo174_s20,3:T>P;4:E>P;50:S>P,GAPPEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDPEARKTSARRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=195K, U=1.006e8)" +3,soup_denovo174_s20,58:R>P,GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPPRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=200K, U=1.037e8)" +3,soup_denovo174_s20,70:R>P,GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVPERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 240/400 (T=229K, U=1.022e8)" +3,soup_denovo174_s20,49:D>P,GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSPSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=195K, U=1.000e8)" +3,soup_denovo174_s20,15:E>P,GATEEDGAGKTADKPAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=202K, U=1.200e8)" +4,soup_denovo174_s20,4:G>P,GATPEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=224K, U=1.004e8)" +4,soup_denovo174_s20,50:S>P;58:R>P,GATGEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDPEARKTSPPRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=224K, U=1.049e8)" +4,soup_denovo174_s20,4:G>P,GATPEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=196K, U=1.022e8)" +4,soup_denovo174_s20,30:P>G,GATGEDGAGKTADKEAPRPVTAKVTPSDAGRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=240K, U=1.027e8)" +5,soup_denovo174_s20,4:G>E,GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=207K, U=1.007e8)" +5,soup_denovo174_s20,69:V>G,GATGEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVGRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=188K, U=1.053e8)" +6,soup_denovo174_s20,2:A>G,GGTEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=218K, U=1.080e8)" +6,soup_denovo174_s20,3:T>G,GAGEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=223K, U=1.258e8)" +6,soup_denovo174_s20,2:A>G,GGTEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=211K, U=1.064e8)" +6,soup_denovo174_s20,3:T>G,GAGEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=221K, U=1.040e8)" +8,soup_denovo174_s20,6:E>P,GATEEPGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=221K, U=1.101e8)" +8,soup_denovo174_s20,3:T>E,GAEEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=180K, U=1.092e8)" +8,soup_denovo174_s20,48:S>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTEDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=180K, U=1.158e8)" +9,soup_denovo174_s20,48:S>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTEDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=197K, U=1.045e8)" +9,soup_denovo174_s20,53:R>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEAEKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=191K, U=1.099e8)" +10,soup_denovo174_s20,69:V>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVERERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=203K, U=1.135e8)" +11,soup_denovo174_s20,55:T>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKESPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=219K, U=1.042e8)" +12,soup_denovo174_s20,55:T>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKESPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=186K, U=1.023e8)" +12,soup_denovo174_s20,56:S>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTEPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=207K, U=1.027e8)" +13,soup_denovo174_s20,75:S>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPETGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=190K, U=1.014e8)" +13,soup_denovo174_s20,1:G>P,PATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=184K, U=1.009e8)" +13,soup_denovo174_s20,56:S>E,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTEPRRPRGPSVVEVVRERGPSTGAGT,aggressive,"mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=217K, U=1.008e8)" +13,soup_denovo174_s20,76:T>G,GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSGGAGT,conservative,"mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=195K, U=1.199e8)" diff --git a/soup/prebiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787412152.a02r3n05.16201.0.v2 b/soup/prebiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787412152.a02r3n05.16201.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..f796267f979a3b1c131c5be97d2e5cc1dc120435 --- /dev/null +++ b/soup/prebiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787412152.a02r3n05.16201.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c4f11182f0c26529823500ca3ca33c6a4edf7ea5570765a48c0aa29634d28ca0 +size 9270 diff --git a/soup/prebiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787429557.a02r3n05.18298.0.v2 b/soup/prebiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787429557.a02r3n05.18298.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..0c37740162cf74eba000eaa9474e5f77aad21c14 --- /dev/null +++ b/soup/prebiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787429557.a02r3n05.18298.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:326aa3f7abc1ceae81c90359b7ee0a2239d3e23b256fe856585d6d39265a8fd3 +size 9270 diff --git a/soup/prebiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787440225.a02r3n05.8772.0.v2 b/soup/prebiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787440225.a02r3n05.8772.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..25432fdaba595858e29a74cbd3d8adea9e1ac8d2 --- /dev/null +++ b/soup/prebiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787440225.a02r3n05.8772.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a2e31e4ba505359bc4bcca35325278cf1e98db4c08c0d2d9fd1c9da6a4b63a1c +size 9270 diff --git a/soup/prebiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787450574.a02r3n05.26827.0.v2 b/soup/prebiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787450574.a02r3n05.26827.0.v2 new file mode 100644 index 0000000000000000000000000000000000000000..968adc534d6c1185494dd1f4af21450d78c43a0f --- /dev/null +++ b/soup/prebiotic10/low/runs/posttrain/tensorboard/events.out.tfevents.1787450574.a02r3n05.26827.0.v2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:43423ebdee71c5299efe7b6e8673fe78dc5724c2abf1c34b6a97c57774c292eb +size 78 diff --git a/soup/prebiotic10/low/runs/posttrain/train.log b/soup/prebiotic10/low/runs/posttrain/train.log new file mode 100644 index 0000000000000000000000000000000000000000..cc7679d9081e2b5504245171618bda5fa27a9085 --- /dev/null +++ b/soup/prebiotic10/low/runs/posttrain/train.log @@ -0,0 +1,643 @@ +[2026-08-22 23:19:44,524] [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/low/denovo102_s20.cif +[2026-08-22 23:19:44,532] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: TAKTRVVKKGKSKRVTKKGVVPGAVAETKP... n_res=80 +[2026-08-22 23:19:44,559] [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 +[2026-08-22 23:19:44,559] [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 +[2026-08-22 23:22:25,260] [INFO] [train_post.py:841] Quick-check passed: U=-1309498.6 kcal/mol, initiating dual-path exploration +[2026-08-22 23:25:24,809] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.276 +[2026-08-22 23:29:20,889] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 324.4572716355324, 0.0) +[2026-08-22 23:30:34,656] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 23:30:35,066] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 7:V>P +[2026-08-22 23:32:31,182] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=245K, U=1.085e8) +[2026-08-22 23:32:32,877] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:S>G +[2026-08-22 23:34:57,319] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 265/400 (T=299K, U=1.069e8) +[2026-08-22 23:34:57,885] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:K>R +[2026-08-22 23:37:38,402] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 326/400 (T=324K, U=1.033e8) +[2026-08-22 23:37:38,998] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:R>G +[2026-08-22 23:39:51,922] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKGKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_0_20.npz +[2026-08-22 23:39:52,352] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:T>P +[2026-08-22 23:42:02,216] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPKRKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_1_20.npz +[2026-08-22 23:42:02,804] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:V>K +[2026-08-22 23:43:58,421] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=248K, U=1.118e8) +[2026-08-22 23:43:58,927] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:T>P;34:R>P +[2026-08-22 23:46:09,980] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPKPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep000_2_20.npz +[2026-08-22 23:46:10,452] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-22 23:46:10,456] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-22 23:46:10,554] [INFO] [pseudo_labels.py:75] 伪标签回流: 3 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 24 条） +[2026-08-22 23:46:10,557] [INFO] [train_post.py:1185] [ep 0] alpha=1.000 buffer=20 | wt=TAKTRVVKKGKSKRVTKKGV | 1418s +[2026-08-22 23:46:15,260] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-22 23:50:16,800] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 327.35140109062195, 0.0) +[2026-08-22 23:51:29,905] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-22 23:51:30,342] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:G>P +[2026-08-22 23:53:02,119] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=219K, U=1.020e8) +[2026-08-22 23:53:02,554] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:G>A +[2026-08-22 23:55:36,364] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep001_0_20.npz +[2026-08-22 23:55:36,847] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:K>P +[2026-08-22 23:57:48,448] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPGKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep001_1_20.npz +[2026-08-22 23:57:48,897] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:K>P +[2026-08-22 23:59:59,050] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPGKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK +[2026-08-22 23:59:59,502] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:V>P +[2026-08-23 00:02:24,804] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 254/400 (T=293K, U=1.049e8) +[2026-08-23 00:02:25,255] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:S>P +[2026-08-23 00:04:59,741] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 258/400 (T=296K, U=1.057e8) +[2026-08-23 00:05:00,201] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:R>G;59:D>G +[2026-08-23 00:06:57,655] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=251K, U=1.087e8) +[2026-08-23 00:06:58,025] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 00:06:58,029] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 00:06:58,102] [INFO] [pseudo_labels.py:75] 伪标签回流: 5 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 40 条） +[2026-08-23 00:10:54,039] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.7073700353503227, 328.78103268146515, 0.0) +[2026-08-23 00:12:06,665] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 00:12:07,118] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:K>P +[2026-08-23 00:14:20,765] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep002_0_20.npz +[2026-08-23 00:14:21,198] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:T>P;33:K>P +[2026-08-23 00:16:41,393] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep002_1_20.npz +[2026-08-23 00:16:41,796] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:G>K;70:G>K +[2026-08-23 00:18:34,714] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=258K, U=1.168e8) +[2026-08-23 00:18:35,131] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:T>P +[2026-08-23 00:20:47,289] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 230/400 (T=276K, U=1.096e8) +[2026-08-23 00:20:47,716] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:T>P +[2026-08-23 00:22:47,373] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 227/400 (T=274K, U=1.027e8) +[2026-08-23 00:22:47,810] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:K>P +[2026-08-23 00:24:54,054] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK +[2026-08-23 00:24:55,297] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:K>D;61:V>G;73:A>G +[2026-08-23 00:27:16,435] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVTKAKARTRRSVKEPDTGGRTTTGPEGRDDGVGKDEGGGGAGGSKKTRVK (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep002_2_20.npz +[2026-08-23 00:27:17,252] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 00:27:17,304] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 00:27:17,390] [INFO] [pseudo_labels.py:75] 伪标签回流: 8 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 64 条） +[2026-08-23 00:31:10,997] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.819367468357086, 326.35179728269577, 0.0) +[2026-08-23 00:32:22,571] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 00:32:24,115] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 61:V>G +[2026-08-23 00:34:45,945] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=241K, U=1.040e8) +[2026-08-23 00:34:47,727] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:T>P +[2026-08-23 00:37:08,725] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep003_0_20.npz +[2026-08-23 00:37:09,115] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 32:T>P;34:A>P +[2026-08-23 00:39:32,505] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep003_1_20.npz +[2026-08-23 00:39:33,127] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:T>S +[2026-08-23 00:41:58,905] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVTPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep003_2_20.npz +[2026-08-23 00:41:59,538] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:T>K +[2026-08-23 00:43:37,127] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 151/400 (T=214K, U=1.044e8) +[2026-08-23 00:43:37,496] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 00:43:37,505] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 00:43:37,544] [INFO] [pseudo_labels.py:75] 伪标签回流: 11 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 88 条） +[2026-08-23 00:47:29,617] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.949337601661682, 315.7582877278328, 0.0) +[2026-08-23 00:48:41,486] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 00:48:41,927] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:A>P +[2026-08-23 00:50:52,016] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep004_0_20.npz +[2026-08-23 00:50:52,451] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:T>S +[2026-08-23 00:53:09,774] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPAKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.57, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep004_1_20.npz +[2026-08-23 00:53:10,170] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:A>P +[2026-08-23 00:55:21,436] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK +[2026-08-23 00:55:21,826] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:K>S +[2026-08-23 00:57:19,743] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 171/400 (T=223K, U=1.035e8) +[2026-08-23 00:57:20,162] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:A>P +[2026-08-23 00:59:24,023] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=272K, U=1.072e8) +[2026-08-23 00:59:24,381] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 00:59:24,391] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 00:59:24,623] [INFO] [pseudo_labels.py:75] 伪标签回流: 13 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 104 条） +[2026-08-23 01:03:24,833] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.394123911857605, 320.0884282588959, 0.0) +[2026-08-23 01:04:37,274] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 01:04:37,693] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:T>S +[2026-08-23 01:07:09,293] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.59, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep005_0_20.npz +[2026-08-23 01:07:09,691] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 27:E>G;28:T>G;29:K>S +[2026-08-23 01:09:29,741] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAGGSPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep005_1_20.npz +[2026-08-23 01:09:30,159] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:R>S +[2026-08-23 01:11:42,273] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep005_2_20.npz +[2026-08-23 01:11:42,681] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:G>P;69:G>P +[2026-08-23 01:14:00,933] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAETKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGPPGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep005_3_20.npz +[2026-08-23 01:14:01,266] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 01:14:01,278] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 01:14:01,363] [INFO] [pseudo_labels.py:75] 伪标签回流: 17 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 136 条） +[2026-08-23 01:17:55,037] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 330.0, 0.0) +[2026-08-23 01:19:07,628] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 01:19:08,039] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:R>S +[2026-08-23 01:21:21,863] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.65, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep006_0_20.npz +[2026-08-23 01:21:22,259] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>K +[2026-08-23 01:23:06,346] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=227K, U=1.027e8) +[2026-08-23 01:23:06,775] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>G +[2026-08-23 01:25:24,293] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAEGKPVPPPKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.58, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep006_1_20.npz +[2026-08-23 01:25:24,677] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:A>G +[2026-08-23 01:26:51,851] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=221K, U=1.027e8) +[2026-08-23 01:26:52,252] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>P +[2026-08-23 01:28:57,427] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 182/400 (T=240K, U=1.023e8) +[2026-08-23 01:28:57,831] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:P>K +[2026-08-23 01:31:11,612] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRRSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.69, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep006_2_20.npz +[2026-08-23 01:31:12,004] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 23:G>R +[2026-08-23 01:33:12,532] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=269K, U=1.207e8) +[2026-08-23 01:33:12,881] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 01:33:12,894] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 01:33:12,954] [INFO] [pseudo_labels.py:75] 伪标签回流: 20 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 160 条） +[2026-08-23 01:37:05,950] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (5.6896995306015015, 283.2425664663315, 0.0) +[2026-08-23 01:38:20,195] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 01:38:20,595] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:P>K;69:G>P +[2026-08-23 01:40:30,017] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPGAGASKKTRVK (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep007_0_20.npz +[2026-08-23 01:40:30,397] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>P +[2026-08-23 01:42:39,061] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPKARTRPSVKEPDTGGRTTTGPEGRDKVVGKDEGGGGAGASKKTRVK (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep007_1_20.npz +[2026-08-23 01:42:39,455] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>G +[2026-08-23 01:44:49,260] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=219K, U=1.069e8) +[2026-08-23 01:44:49,686] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:G>P +[2026-08-23 01:46:53,559] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=196K, U=1.068e8) +[2026-08-23 01:46:53,984] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 74:S>K +[2026-08-23 01:48:49,929] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 198/400 (T=221K, U=1.036e8) +[2026-08-23 01:48:50,321] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:V>S +[2026-08-23 01:50:35,284] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=204K, U=1.093e8) +[2026-08-23 01:50:35,720] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 73:A>S +[2026-08-23 01:52:54,124] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 162/400 (T=199K, U=1.203e8) +[2026-08-23 01:52:54,534] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 47:T>G +[2026-08-23 01:54:30,963] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=214K, U=1.007e8) +[2026-08-23 01:54:31,361] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 01:54:31,378] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 01:54:31,465] [INFO] [pseudo_labels.py:75] 伪标签回流: 22 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 176 条） +[2026-08-23 01:58:24,295] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 323.21775209903717, 0.0) +[2026-08-23 01:59:36,807] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 01:59:37,201] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:P>K;70:G>S +[2026-08-23 02:01:52,598] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPKKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep008_0_20.npz +[2026-08-23 02:01:52,990] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>G +[2026-08-23 02:03:21,832] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 138/400 (T=203K, U=1.118e8) +[2026-08-23 02:03:22,235] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:G>P +[2026-08-23 02:05:36,018] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGPPGAGASKKTRVK (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep008_1_20.npz +[2026-08-23 02:05:36,419] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:A>P;73:A>P +[2026-08-23 02:07:04,355] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 121/400 (T=190K, U=1.021e8) +[2026-08-23 02:07:04,777] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>G;29:K>G;40:S>G +[2026-08-23 02:09:17,693] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAEGGPVPPKKARTRGSVKEPDTGGRTTTGPEGRDKVVGKDEGGPGAGASKKTRVK (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep008_2_20.npz +[2026-08-23 02:09:18,115] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 79:V>S +[2026-08-23 02:10:59,822] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=225K, U=1.036e8) +[2026-08-23 02:11:00,190] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 02:11:00,206] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 02:11:00,285] [INFO] [pseudo_labels.py:75] 伪标签回流: 25 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 200 条） +[2026-08-23 02:14:53,259] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-23 02:16:08,015] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 02:16:08,448] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:K>S;41:S>G +[2026-08-23 02:18:04,661] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 197/400 (T=252K, U=1.116e8) +[2026-08-23 02:18:05,066] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:K>P +[2026-08-23 02:20:22,949] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep009_0_20.npz +[2026-08-23 02:20:23,336] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 33:K>P;68:G>P +[2026-08-23 02:22:36,984] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGPPSAGASKKTRVK (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep009_1_20.npz +[2026-08-23 02:22:37,374] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>P +[2026-08-23 02:25:30,073] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 349/400 (T=330K, U=1.141e8) +[2026-08-23 02:25:30,482] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:K>P;35:K>P +[2026-08-23 02:27:20,686] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=250K, U=1.021e8) +[2026-08-23 02:27:21,087] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:P>R;23:G>R;24:A>R +[2026-08-23 02:29:04,202] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 168/400 (T=229K, U=1.083e8) +[2026-08-23 02:29:04,587] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>P +[2026-08-23 02:31:04,059] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 205/400 (T=258K, U=1.000e8) +[2026-08-23 02:31:04,060] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['40:S>P'] +[2026-08-23 02:31:04,452] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 02:31:04,471] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 02:31:04,556] [INFO] [pseudo_labels.py:75] 伪标签回流: 27 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 216 条） +[2026-08-23 02:34:57,494] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 330.0, 0.0) +[2026-08-23 02:36:11,861] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 02:36:12,260] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:P>K +[2026-08-23 02:37:39,322] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=218K, U=1.134e8) +[2026-08-23 02:37:39,703] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 68:G>P +[2026-08-23 02:39:19,949] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=237K, U=1.098e8) +[2026-08-23 02:39:19,949] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['68:G>P'] +[2026-08-23 02:39:20,391] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:S>K +[2026-08-23 02:41:22,341] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=268K, U=1.032e8) +[2026-08-23 02:41:22,785] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>G;41:S>G +[2026-08-23 02:43:36,923] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRGGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep010_0_20.npz +[2026-08-23 02:43:37,314] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:K>P;35:K>P +[2026-08-23 02:45:56,335] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSSVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.58, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep010_1_20.npz +[2026-08-23 02:45:56,739] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:S>P;71:A>P +[2026-08-23 02:47:43,396] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=245K, U=1.229e8) +[2026-08-23 02:47:43,746] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 02:47:43,765] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 02:47:43,855] [INFO] [pseudo_labels.py:75] 伪标签回流: 29 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 232 条） +[2026-08-23 02:47:44,675] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.2815 +[2026-08-23 02:47:44,676] [INFO] [train_post.py:1185] [ep 10] alpha=0.994 buffer=220 | wt=TAKTRVVKKGKSKRVTKKGV | 12312s +[2026-08-23 02:47:45,967] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-23 02:51:37,776] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (8.0, 304.23446732759476, 0.0) +[2026-08-23 02:52:50,588] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 02:52:51,007] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 28:S>G;29:K>S +[2026-08-23 02:54:52,042] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 210/400 (T=243K, U=1.045e8) +[2026-08-23 02:54:52,043] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['28:S>G'] +[2026-08-23 02:54:52,478] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:K>P;35:K>P +[2026-08-23 02:57:05,920] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRGGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.65, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep011_0_20.npz +[2026-08-23 02:57:06,331] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>S +[2026-08-23 02:59:19,870] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.67, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep011_1_20.npz +[2026-08-23 02:59:20,284] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:G>S +[2026-08-23 03:01:01,352] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=217K, U=1.021e8) +[2026-08-23 03:01:01,789] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>S +[2026-08-23 03:03:17,707] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK +[2026-08-23 03:03:18,125] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>K;41:G>K +[2026-08-23 03:05:27,596] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPKKARTRKKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.66, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep011_2_20.npz +[2026-08-23 03:05:27,987] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:K>G +[2026-08-23 03:07:49,698] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 263/400 (T=280K, U=1.173e8) +[2026-08-23 03:07:50,133] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:P>G +[2026-08-23 03:10:02,935] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 234/400 (T=260K, U=1.171e8) +[2026-08-23 03:10:03,320] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 03:10:03,340] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 03:10:03,524] [INFO] [pseudo_labels.py:75] 伪标签回流: 32 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 256 条） +[2026-08-23 03:14:07,493] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.0, 288.5703754425049, 0.0) +[2026-08-23 03:15:23,787] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 03:15:24,203] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>S +[2026-08-23 03:17:35,869] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.62, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep012_0_20.npz +[2026-08-23 03:17:36,272] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>P;41:G>K +[2026-08-23 03:19:45,801] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.63, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep012_1_20.npz +[2026-08-23 03:19:46,201] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>S +[2026-08-23 03:21:59,334] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK +[2026-08-23 03:21:59,773] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:G>P +[2026-08-23 03:24:06,933] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.61, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep012_2_20.npz +[2026-08-23 03:24:06,934] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 68:G>P +[2026-08-23 03:24:07,336] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:G>S;61:V>S;62:V>S +[2026-08-23 03:26:19,353] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRGSVKEPDTGGRTTTGPEGRDKSSGKDEGGPSAGASKKTRVK (steps=20, Q=0.67, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep012_3_20.npz +[2026-08-23 03:26:19,724] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 03:26:19,745] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 03:26:19,792] [INFO] [pseudo_labels.py:75] 伪标签回流: 36 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 288 条） +[2026-08-23 03:30:29,761] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.228966116905212, 317.895423412323, 0.0) +[2026-08-23 03:31:45,872] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 03:31:46,291] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:V>S +[2026-08-23 03:33:23,720] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 159/400 (T=216K, U=1.125e8) +[2026-08-23 03:33:23,721] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['62:V>S'] +[2026-08-23 03:33:24,391] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>K;41:G>K +[2026-08-23 03:35:38,913] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRKKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.69, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep013_0_20.npz +[2026-08-23 03:35:39,306] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>P +[2026-08-23 03:37:50,302] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep013_1_20.npz +[2026-08-23 03:37:50,699] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>P +[2026-08-23 03:40:09,980] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK +[2026-08-23 03:40:10,374] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>P +[2026-08-23 03:42:22,270] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPGVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK +[2026-08-23 03:42:22,660] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 10:G>K +[2026-08-23 03:45:09,737] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 245/400 (T=279K, U=1.073e8) +[2026-08-23 03:45:09,738] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 62:V>S +[2026-08-23 03:45:10,102] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 03:45:10,130] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 03:45:10,251] [INFO] [pseudo_labels.py:75] 伪标签回流: 38 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 304 条） +[2026-08-23 03:49:11,362] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (10.0, 293.91314524412155, 0.0) +[2026-08-23 03:50:26,294] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 03:50:26,690] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 41:K>P +[2026-08-23 03:52:45,045] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRKPVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep014_0_20.npz +[2026-08-23 03:52:45,414] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:K>P +[2026-08-23 03:55:01,918] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep014_1_20.npz +[2026-08-23 03:55:02,324] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:K>S +[2026-08-23 03:57:15,713] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK (steps=20, Q=0.64, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep014_2_20.npz +[2026-08-23 03:57:16,116] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:K>S +[2026-08-23 03:59:25,879] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK +[2026-08-23 03:59:26,266] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:K>P +[2026-08-23 04:01:36,770] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRPKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK +[2026-08-23 04:01:37,157] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:K>S +[2026-08-23 04:03:41,668] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK +[2026-08-23 04:03:42,149] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 77:T>P +[2026-08-23 04:06:27,659] [INFO] [train_post.py:710] Survivor mutant: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRKKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKPRVK (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo102_s20_ep014_3_20.npz +[2026-08-23 04:06:28,066] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:K>S +[2026-08-23 04:08:36,908] [WARNING] [train_post.py:696] Duplicate survivor in this episode, skipping duplicate write: TAKTRVVKKGKSKRVTKKGVVPGAVAESKPVPPPPARTRSKVKEPDTGGRTTTGPEGRDKVVGKDEGGPSAGASKKTRVK +[2026-08-23 04:08:37,245] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 04:08:37,270] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: TAKTRVVKKGKSKRVTKKGV... (n_res=80) +[2026-08-23 04:08:37,391] [INFO] [pseudo_labels.py:75] 伪标签回流: 42 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 336 条） +[2026-08-23 04:08:38,496] [INFO] [train_post.py:1230] [ep 14] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-23 04:10:00,607] [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/low/denovo130_s20.cif +[2026-08-23 04:10:00,614] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: VAARVVVPTGVVTSTRAGGAETDAPAVTGV... n_res=80 +[2026-08-23 04:10:00,630] [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 +[2026-08-23 04:10:00,630] [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 +[2026-08-23 04:12:33,482] [INFO] [train_post.py:841] Quick-check passed: U=-1297634.2 kcal/mol, initiating dual-path exploration +[2026-08-23 04:15:28,943] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.208 +[2026-08-23 04:21:59,489] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 294.8694341182709, 0.0) +[2026-08-23 04:23:11,057] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 04:23:11,470] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:V>T;3:A>T +[2026-08-23 04:25:26,817] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 276/400 (T=280K, U=1.009e8) +[2026-08-23 04:25:27,254] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>S +[2026-08-23 04:27:13,806] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=216K, U=1.072e8) +[2026-08-23 04:27:14,443] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>S +[2026-08-23 04:29:29,413] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 258/400 (T=268K, U=1.166e8) +[2026-08-23 04:29:29,414] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['59:V>S'] +[2026-08-23 04:29:29,847] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:P>T;58:R>T +[2026-08-23 04:31:42,687] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTVSKPASVAKGEEEVDKSRDKDV (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo130_s20_ep000_0_20.npz +[2026-08-23 04:31:43,104] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 78:K>A;79:D>A;80:V>A +[2026-08-23 04:33:33,162] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=221K, U=1.102e8) +[2026-08-23 04:33:33,587] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 22:T>E +[2026-08-23 04:34:52,649] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 147/400 (T=196K, U=1.102e8) +[2026-08-23 04:34:53,085] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 20:A>E;22:T>E +[2026-08-23 04:36:38,607] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=223K, U=1.104e8) +[2026-08-23 04:36:38,608] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['22:T>E'] +[2026-08-23 04:36:39,023] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 80:V>S +[2026-08-23 04:38:20,262] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=221K, U=1.054e8) +[2026-08-23 04:38:20,671] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 04:38:20,683] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-23 04:38:20,769] [INFO] [pseudo_labels.py:75] 伪标签回流: 43 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 344 条） +[2026-08-23 04:38:20,795] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=VAARVVVPTGVVTSTRAGGA | 1543s +[2026-08-23 04:38:23,460] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-23 04:44:51,575] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 295.0860970984213, 0.0) +[2026-08-23 04:46:01,754] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 04:46:01,754] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:V>S +[2026-08-23 04:46:02,175] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:V>T +[2026-08-23 04:47:42,642] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 183/400 (T=219K, U=1.000e8) +[2026-08-23 04:47:42,642] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['1:V>T'] +[2026-08-23 04:47:43,065] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:T>S +[2026-08-23 04:49:52,484] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTSVSKPASVAKGEEEVDKSRDKDV (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo130_s20_ep001_0_20.npz +[2026-08-23 04:49:52,484] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 58:T>S;59:V>S +[2026-08-23 04:49:52,896] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:E>S +[2026-08-23 04:51:53,780] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=249K, U=1.055e8) +[2026-08-23 04:51:54,215] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:S>T +[2026-08-23 04:54:02,472] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTVTKPASVAKGEEEVDKSRDKDV (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo130_s20_ep001_1_20.npz +[2026-08-23 04:54:02,473] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 58:T>S;59:V>S +[2026-08-23 04:54:02,899] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>T;69:E>T +[2026-08-23 04:56:37,082] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTTSKPASVAKGTEEVDKSRDKDV (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo130_s20_ep001_2_20.npz +[2026-08-23 04:56:37,477] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 04:56:37,492] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-23 04:56:37,533] [INFO] [pseudo_labels.py:75] 伪标签回流: 46 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 368 条） +[2026-08-23 05:04:26,984] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (6.906366527080536, 298.3455320596695, 0.0) +[2026-08-23 05:05:39,685] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 05:05:40,137] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:S>T +[2026-08-23 05:08:57,646] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 331/400 (T=298K, U=1.162e8) +[2026-08-23 05:08:58,063] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>S +[2026-08-23 05:10:50,674] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=223K, U=1.041e8) +[2026-08-23 05:10:51,098] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:S>T +[2026-08-23 05:13:54,452] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 338/400 (T=298K, U=1.001e8) +[2026-08-23 05:13:54,452] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['58:S>T'] +[2026-08-23 05:13:54,864] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 34:D>E;35:D>E;36:G>A +[2026-08-23 05:15:59,936] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=248K, U=1.026e8) +[2026-08-23 05:16:00,377] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 62:P>S;79:D>S;80:V>S +[2026-08-23 05:17:56,606] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=237K, U=1.053e8) +[2026-08-23 05:17:57,024] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>T +[2026-08-23 05:19:43,128] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=213K, U=1.067e8) +[2026-08-23 05:20:58,694] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (7.620221234858036, 322.10041415691376, 0.0) +[2026-08-23 05:22:11,991] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 05:22:12,427] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:T>P +[2026-08-23 05:24:05,931] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 199/400 (T=248K, U=1.016e8) +[2026-08-23 05:24:06,357] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>S +[2026-08-23 05:25:59,977] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=243K, U=1.011e8) +[2026-08-23 05:26:00,393] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>S +[2026-08-23 05:28:01,679] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=261K, U=1.049e8) +[2026-08-23 05:28:01,680] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['59:V>S'] +[2026-08-23 05:28:02,087] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>S;79:D>S;80:V>S +[2026-08-23 05:30:09,872] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=270K, U=1.077e8) +[2026-08-23 05:30:09,874] [WARNING] [train_post.py:521] [restart-gate] Added 3 items to explosive blacklist (equilibrate explosion, bucket=neutral): ['69:E>S', '79:D>S', '80:V>S'] +[2026-08-23 05:30:09,876] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 48:A>T;58:S>T +[2026-08-23 05:30:10,330] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>E +[2026-08-23 05:31:51,100] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=217K, U=1.028e8) +[2026-08-23 05:31:51,518] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:S>D +[2026-08-23 05:33:33,481] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 165/400 (T=223K, U=1.062e8) +[2026-08-23 05:41:12,591] [WARNING] [train_post.py:1042] [ep 7] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-23 05:42:23,518] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 05:42:23,921] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:S>T +[2026-08-23 05:44:04,228] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=235K, U=1.157e8) +[2026-08-23 05:44:04,316] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 57:T>V;58:S>T;59:V>S +[2026-08-23 05:44:04,927] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>S;70:E>S +[2026-08-23 05:45:42,333] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 172/400 (T=232K, U=1.071e8) +[2026-08-23 05:45:42,334] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['70:E>S'] +[2026-08-23 05:45:43,171] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:V>G +[2026-08-23 05:48:00,517] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 286/400 (T=320K, U=1.117e8) +[2026-08-23 05:48:03,152] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:E>S +[2026-08-23 05:50:08,590] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 220/400 (T=269K, U=1.045e8) +[2026-08-23 05:50:08,591] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['69:E>S'] +[2026-08-23 05:50:09,147] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:S>P +[2026-08-23 05:51:49,918] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=218K, U=1.017e8) +[2026-08-23 05:51:50,792] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:S>T;59:V>T +[2026-08-23 05:54:08,745] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTTSKPASVAKGEEEVDKSRDKDV (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo130_s20_ep007_0_20.npz +[2026-08-23 05:54:08,745] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 59:V>S +[2026-08-23 05:54:09,105] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 05:54:09,115] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-23 05:54:09,160] [INFO] [pseudo_labels.py:75] 伪标签回流: 47 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 376 条） +[2026-08-23 06:00:31,929] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 329.12221962213516, 0.0) +[2026-08-23 06:01:43,321] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 06:01:43,321] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 69:E>S +[2026-08-23 06:01:43,779] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:T>E +[2026-08-23 06:03:56,239] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVETTSKPASVAKGEEEVDKSRDKDV (steps=20, Q=0.59, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo130_s20_ep008_0_20.npz +[2026-08-23 06:03:56,653] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:V>T;54:P>T +[2026-08-23 06:05:42,876] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 186/400 (T=243K, U=1.118e8) +[2026-08-23 06:05:43,276] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:S>T +[2026-08-23 06:07:53,948] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGDPEETSREARDGRRPTVTTTTKPASVAKGEEEVDKSRDKDV (steps=20, Q=0.64, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo130_s20_ep008_1_20.npz +[2026-08-23 06:07:54,330] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:V>T +[2026-08-23 06:09:51,210] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=266K, U=1.015e8) +[2026-08-23 06:09:51,614] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 36:G>E +[2026-08-23 06:12:24,856] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 308/400 (T=329K, U=1.204e8) +[2026-08-23 06:12:25,193] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 06:12:25,207] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-23 06:12:25,288] [INFO] [pseudo_labels.py:75] 伪标签回流: 49 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 392 条） +[2026-08-23 06:18:50,264] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 291.5464742779732, 0.0) +[2026-08-23 06:20:02,669] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 06:20:03,105] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:T>D +[2026-08-23 06:22:08,673] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 231/400 (T=248K, U=1.071e8) +[2026-08-23 06:22:09,093] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 60:S>T +[2026-08-23 06:23:45,287] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=203K, U=1.159e8) +[2026-08-23 06:23:45,288] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['60:S>T'] +[2026-08-23 06:23:45,681] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:S>T +[2026-08-23 06:25:24,318] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=213K, U=1.123e8) +[2026-08-23 06:25:24,735] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:T>S;61:K>S +[2026-08-23 06:26:55,226] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 153/400 (T=198K, U=1.003e8) +[2026-08-23 06:26:55,653] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:D>S +[2026-08-23 06:29:00,927] [INFO] [train_post.py:710] Survivor mutant: VAARVVVPTGVVTSTRAGGAETDAPAVTGVPSADDGVRGSPEETSREARDGRRPTVETTSKPASVAKGEEEVDKSRDKDV (steps=20, Q=0.63, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo130_s20_ep009_0_20.npz +[2026-08-23 06:29:01,289] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 06:29:01,305] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: VAARVVVPTGVVTSTRAGGA... (n_res=80) +[2026-08-23 06:29:01,377] [INFO] [pseudo_labels.py:75] 伪标签回流: 50 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 400 条） +[2026-08-23 06:36:34,417] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.757104516029358, 305.59941202402115, 0.0) +[2026-08-23 06:37:50,073] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 06:37:50,510] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 40:S>P +[2026-08-23 06:39:59,486] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 229/400 (T=257K, U=1.106e8) +[2026-08-23 06:39:59,910] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 59:T>S +[2026-08-23 06:41:50,903] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=227K, U=1.012e8) +[2026-08-23 06:41:50,904] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['59:T>S'] +[2026-08-23 06:41:51,343] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 51:G>S;52:R>E +[2026-08-23 06:43:16,343] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=203K, U=1.057e8) +[2026-08-23 06:43:16,756] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 29:G>E +[2026-08-23 06:45:28,795] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=255K, U=1.013e8) +[2026-08-23 06:45:29,253] [INFO] [train_post.py:1182] [ep 10] Head D Confidence loss: 0.2822 +[2026-08-23 06:45:29,254] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=400 | wt=VAARVVVPTGVVTSTRAGGA | 9172s +[2026-08-23 06:45:29,711] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-23 06:49:11,004] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.73009991645813, 321.0799164175987, 0.0) +[2026-08-23 06:50:22,841] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 06:50:22,842] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 60:S>T +[2026-08-23 06:50:23,247] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:T>S +[2026-08-23 06:52:31,926] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=267K, U=1.133e8) +[2026-08-23 06:52:32,340] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:E>T +[2026-08-23 06:54:28,059] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 217/400 (T=260K, U=1.194e8) +[2026-08-23 06:55:46,808] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 330.0, 0.0) +[2026-08-23 06:56:58,343] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 06:56:58,750] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:E>T +[2026-08-23 06:59:11,635] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 249/400 (T=292K, U=1.005e8) +[2026-08-23 06:59:11,637] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['57:E>T'] +[2026-08-23 06:59:11,638] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 49:R>T;57:E>T +[2026-08-23 06:59:11,638] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 57:E>T +[2026-08-23 06:59:11,638] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 27:V>A;60:S>T +[2026-08-23 07:00:28,846] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.0286383628845215, 313.80843061208725, 0.0) +[2026-08-23 07:01:36,756] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 07:01:37,172] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:T>V +[2026-08-23 07:03:22,990] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 184/400 (T=232K, U=1.189e8) +[2026-08-23 07:03:23,384] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:R>T +[2026-08-23 07:04:52,703] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=229K, U=1.016e8) +[2026-08-23 07:04:53,117] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:T>V +[2026-08-23 07:06:59,741] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 239/400 (T=271K, U=1.033e8) +[2026-08-23 07:06:59,744] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['58:T>V'] +[2026-08-23 07:06:59,746] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 52:R>T;58:T>V;59:T>E +[2026-08-23 07:07:00,263] [INFO] [train_post.py:1230] [ep 14] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-23 07:07:14,758] [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/low/denovo174_s20.cif +[2026-08-23 07:07:14,766] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: GATDEDGAGKTADKEAPRPVTAKVTPSDAP... n_res=80 +[2026-08-23 07:07:14,779] [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 +[2026-08-23 07:07:14,779] [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 +[2026-08-23 07:10:21,334] [INFO] [train_post.py:841] Quick-check passed: U=-1395483.6 kcal/mol, initiating dual-path exploration +[2026-08-23 07:13:25,646] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.243 +[2026-08-23 07:20:35,360] [WARNING] [train_post.py:1042] [ep 0] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 278.8041277527809, 0.0) +[2026-08-23 07:21:53,821] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 07:21:54,236] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:E>P +[2026-08-23 07:23:58,670] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 188/400 (T=212K, U=1.088e8) +[2026-08-23 07:23:59,083] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 9:G>P;10:K>P +[2026-08-23 07:25:24,305] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 125/400 (T=175K, U=1.149e8) +[2026-08-23 07:25:24,957] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:T>P;4:D>P +[2026-08-23 07:27:22,956] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=211K, U=1.061e8) +[2026-08-23 07:27:23,423] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:D>P +[2026-08-23 07:29:45,279] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 195/400 (T=217K, U=1.122e8) +[2026-08-23 07:29:45,280] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['4:D>P'] +[2026-08-23 07:29:45,712] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:E>P +[2026-08-23 07:31:20,157] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=198K, U=1.049e8) +[2026-08-23 07:31:20,573] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 17:P>E +[2026-08-23 07:33:08,074] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 164/400 (T=198K, U=1.045e8) +[2026-08-23 07:33:08,094] [INFO] [train_post.py:1185] [ep 0] alpha=0.999 buffer=40 | wt=GATDEDGAGKTADKEAPRPV | 1363s +[2026-08-23 07:33:09,714] [INFO] [train_post.py:1230] [ep 0] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-23 07:34:35,518] [WARNING] [train_post.py:1042] [ep 1] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.5161333084106445, 271.6868949532509, 0.0) +[2026-08-23 07:35:58,919] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 07:35:59,346] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:D>E +[2026-08-23 07:38:11,905] [INFO] [train_post.py:710] Survivor mutant: GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSARRPRGPSVVEVVRERGPSTGAGT (steps=20, Q=0.61, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo174_s20_ep001_0_20.npz +[2026-08-23 07:38:12,320] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:D>P +[2026-08-23 07:40:17,427] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=230K, U=1.125e8) +[2026-08-23 07:40:17,833] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 8:A>P;9:G>P;10:K>P +[2026-08-23 07:42:00,401] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 152/400 (T=187K, U=1.189e8) +[2026-08-23 07:42:00,402] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['10:K>P', '9:G>P'] +[2026-08-23 07:42:00,813] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:A>P +[2026-08-23 07:43:49,148] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=206K, U=1.080e8) +[2026-08-23 07:43:49,150] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:D>P +[2026-08-23 07:43:49,588] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 5:E>P +[2026-08-23 07:45:29,591] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 173/400 (T=199K, U=1.021e8) +[2026-08-23 07:45:29,592] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['5:E>P'] +[2026-08-23 07:45:30,019] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 71:E>P +[2026-08-23 07:47:14,675] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 154/400 (T=188K, U=1.019e8) +[2026-08-23 07:47:14,675] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['71:E>P'] +[2026-08-23 07:47:15,101] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:S>G;76:T>P;77:G>P +[2026-08-23 07:49:16,791] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=204K, U=1.017e8) +[2026-08-23 07:49:17,186] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 07:49:17,208] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATEEDGAGKTADKEAPRPV... (n_res=80) +[2026-08-23 07:49:17,477] [INFO] [pseudo_labels.py:75] 伪标签回流: 51 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 408 条） +[2026-08-23 07:56:19,604] [WARNING] [train_post.py:1042] [ep 2] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 268.65302938222885, 0.0) +[2026-08-23 07:57:38,217] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 07:57:38,663] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:R>E +[2026-08-23 07:59:56,685] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 244/400 (T=238K, U=1.102e8) +[2026-08-23 07:59:57,170] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:D>P;7:G>P +[2026-08-23 08:01:49,964] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 175/400 (T=199K, U=1.072e8) +[2026-08-23 08:01:49,964] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['6:D>P'] +[2026-08-23 08:01:49,965] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:A>P;9:G>P;10:K>P +[2026-08-23 08:01:50,414] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 16:A>G +[2026-08-23 08:03:39,091] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 179/400 (T=201K, U=1.022e8) +[2026-08-23 08:03:39,092] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 8:A>P;10:K>P +[2026-08-23 08:03:39,535] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:T>P;4:E>P;50:S>P +[2026-08-23 08:05:30,133] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=195K, U=1.006e8) +[2026-08-23 08:05:30,133] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['3:T>P'] +[2026-08-23 08:05:30,603] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 57:A>P +[2026-08-23 08:07:59,950] [INFO] [train_post.py:710] Survivor mutant: GATEEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT (steps=20, Q=0.71, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo174_s20_ep002_0_20.npz +[2026-08-23 08:08:00,330] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 08:08:00,350] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATEEDGAGKTADKEAPRPV... (n_res=80) +[2026-08-23 08:08:00,399] [INFO] [pseudo_labels.py:75] 伪标签回流: 52 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 416 条） +[2026-08-23 08:15:01,202] [WARNING] [train_post.py:1042] [ep 3] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 261.1703714132309, 0.0) +[2026-08-23 08:16:19,935] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 08:16:20,362] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 58:R>P +[2026-08-23 08:18:13,389] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 185/400 (T=200K, U=1.037e8) +[2026-08-23 08:18:13,813] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 70:R>P +[2026-08-23 08:20:54,598] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 240/400 (T=229K, U=1.022e8) +[2026-08-23 08:20:54,599] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 6:D>P;7:G>P +[2026-08-23 08:20:55,024] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 49:D>P +[2026-08-23 08:22:48,230] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 176/400 (T=195K, U=1.000e8) +[2026-08-23 08:22:48,787] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:E>G +[2026-08-23 08:25:17,567] [INFO] [train_post.py:710] Survivor mutant: GATGEDGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT (steps=20, Q=0.60, conservative) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo174_s20_ep003_0_20.npz +[2026-08-23 08:25:18,102] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 15:E>P +[2026-08-23 08:27:06,028] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 189/400 (T=202K, U=1.200e8) +[2026-08-23 08:27:06,029] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>P;3:T>P;68:V>G +[2026-08-23 08:27:06,403] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 08:27:06,419] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATGEDGAGKTADKEAPRPV... (n_res=80) +[2026-08-23 08:27:06,748] [INFO] [pseudo_labels.py:75] 伪标签回流: 53 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 424 条） +[2026-08-23 08:35:43,322] [WARNING] [train_post.py:1042] [ep 4] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 291.7578363418579, 0.0) +[2026-08-23 08:37:00,765] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 08:37:01,195] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:G>P +[2026-08-23 08:38:52,772] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 194/400 (T=224K, U=1.004e8) +[2026-08-23 08:38:53,180] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 50:S>P;58:R>P +[2026-08-23 08:40:54,669] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 193/400 (T=224K, U=1.049e8) +[2026-08-23 08:40:54,669] [WARNING] [train_post.py:521] [restart-gate] Added 2 items to explosive blacklist (equilibrate explosion, bucket=acid): ['50:S>P', '58:R>P'] +[2026-08-23 08:40:55,137] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:G>P +[2026-08-23 08:42:26,530] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=196K, U=1.022e8) +[2026-08-23 08:42:26,531] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['4:G>P'] +[2026-08-23 08:42:26,983] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 30:P>G +[2026-08-23 08:44:43,577] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=240K, U=1.027e8) +[2026-08-23 08:44:43,578] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 5:E>P +[2026-08-23 08:44:50,773] [WARNING] [train_post.py:1042] [ep 5] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 279.31652665138245, 0.0) +[2026-08-23 08:46:10,102] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 08:46:10,518] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:G>E +[2026-08-23 08:48:01,699] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=207K, U=1.007e8) +[2026-08-23 08:48:01,700] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 4:G>P +[2026-08-23 08:48:02,136] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:V>G +[2026-08-23 08:49:39,218] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 146/400 (T=188K, U=1.053e8) +[2026-08-23 08:49:39,657] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 4:G>E;6:D>E +[2026-08-23 08:51:57,384] [INFO] [train_post.py:710] Survivor mutant: GATEEEGAGKTADKEAPRPVTAKVTPSDAPRDPKRRSPDPAPDDRVTSDSEARKTSPRRPRGPSVVEVVRERGPSTGAGT (steps=20, Q=0.62, aggressive) pseudo-label -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo_labels/pseudo_soup_denovo174_s20_ep005_0_20.npz +[2026-08-23 08:51:57,769] [WARNING] [train_post.py:956] Parent pred_ca is anomalous, falling back to wild backbone +[2026-08-23 08:51:57,791] [INFO] [train_post.py:1115] New parent structure reconstructed successfully: GATEEEGAGKTADKEAPRPV... (n_res=80) +[2026-08-23 08:51:57,869] [INFO] [pseudo_labels.py:75] 伪标签回流: 54 条 -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/pseudo.tfrecord（加权后 432 条） +[2026-08-23 09:00:39,150] [WARNING] [train_post.py:1042] [ep 6] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.475434064865112, 261.73105812072754, 0.0) +[2026-08-23 09:01:58,273] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 09:01:58,661] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>G +[2026-08-23 09:04:21,512] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=218K, U=1.080e8) +[2026-08-23 09:04:21,919] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:T>G +[2026-08-23 09:06:20,747] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 228/400 (T=223K, U=1.258e8) +[2026-08-23 09:06:21,228] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 2:A>G +[2026-08-23 09:08:52,056] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 206/400 (T=211K, U=1.064e8) +[2026-08-23 09:08:52,069] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['2:A>G'] +[2026-08-23 09:08:52,482] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:T>G +[2026-08-23 09:10:57,747] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=221K, U=1.040e8) +[2026-08-23 09:10:57,748] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['3:T>G'] +[2026-08-23 09:15:13,739] [WARNING] [train_post.py:1042] [ep 8] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-23 09:16:36,436] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 09:16:36,892] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 6:E>P +[2026-08-23 09:18:46,732] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 226/400 (T=221K, U=1.101e8) +[2026-08-23 09:18:47,120] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 3:T>E +[2026-08-23 09:20:27,723] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 150/400 (T=180K, U=1.092e8) +[2026-08-23 09:20:28,116] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:S>E +[2026-08-23 09:21:57,569] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 149/400 (T=180K, U=1.158e8) +[2026-08-23 09:21:57,570] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:T>G;71:E>P;72:R>P +[2026-08-23 09:22:05,595] [WARNING] [train_post.py:1042] [ep 9] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-23 09:23:20,636] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 09:23:21,034] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 48:S>E +[2026-08-23 09:25:05,358] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 181/400 (T=197K, U=1.045e8) +[2026-08-23 09:25:05,359] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['48:S>E'] +[2026-08-23 09:25:05,376] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>G;3:T>G +[2026-08-23 09:25:05,792] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 53:R>E +[2026-08-23 09:27:12,478] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 170/400 (T=191K, U=1.099e8) +[2026-08-23 09:27:12,479] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>G;41:A>G +[2026-08-23 09:31:14,533] [WARNING] [train_post.py:1042] [ep 10] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-23 09:32:32,362] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 09:32:32,362] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>G;3:T>G +[2026-08-23 09:32:32,362] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 48:S>E +[2026-08-23 09:32:32,806] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 69:V>E +[2026-08-23 09:34:34,692] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 192/400 (T=203K, U=1.135e8) +[2026-08-23 09:34:34,705] [INFO] [train_post.py:1185] [ep 10] alpha=0.991 buffer=360 | wt=GATEEEGAGKTADKEAPRPV | 8650s +[2026-08-23 09:34:35,754] [INFO] [train_post.py:1230] [ep 10] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-23 09:35:57,206] [WARNING] [train_post.py:1042] [ep 11] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.648197650909424, 260.0, 0.0) +[2026-08-23 09:37:14,377] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 09:37:14,379] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>G;61:R>P +[2026-08-23 09:37:14,380] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 3:T>G +[2026-08-23 09:37:14,805] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:T>E +[2026-08-23 09:39:24,799] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 223/400 (T=219K, U=1.042e8) +[2026-08-23 09:40:45,092] [WARNING] [train_post.py:1042] [ep 12] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (4.0, 260.0, 0.0) +[2026-08-23 09:42:01,867] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 09:42:01,868] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>G +[2026-08-23 09:42:02,294] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 55:T>E +[2026-08-23 09:43:46,545] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 161/400 (T=186K, U=1.023e8) +[2026-08-23 09:43:46,546] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['55:T>E'] +[2026-08-23 09:43:46,984] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:S>E +[2026-08-23 09:45:57,213] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 200/400 (T=207K, U=1.027e8) +[2026-08-23 09:47:19,585] [WARNING] [train_post.py:1042] [ep 13] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (2.0, 260.0, 0.0) +[2026-08-23 09:48:37,807] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 09:48:37,808] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 2:A>G +[2026-08-23 09:48:38,224] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 75:S>E +[2026-08-23 09:50:32,117] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 169/400 (T=190K, U=1.014e8) +[2026-08-23 09:50:32,603] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 1:G>P +[2026-08-23 09:52:14,941] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 157/400 (T=184K, U=1.009e8) +[2026-08-23 09:52:15,365] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 56:S>E +[2026-08-23 09:54:27,920] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 218/400 (T=217K, U=1.008e8) +[2026-08-23 09:54:27,921] [WARNING] [train_post.py:521] [restart-gate] Added 1 items to explosive blacklist (equilibrate explosion, bucket=acid): ['56:S>E'] +[2026-08-23 09:54:28,378] [WARNING] [train_post.py:615] pred_ca geometric anomaly (unrecoverable via scaling), falling back to wild Cα backbone: 76:T>G +[2026-08-23 09:56:26,877] [ERROR] [train_post.py:712] Mutation evaluation failed: mutant equilibrate failed: system crashed during equilibration at step 178/400 (T=195K, U=1.199e8) +[2026-08-23 09:57:54,284] [WARNING] [train_post.py:1042] [ep 14] Path A became unstable (sim collapsed / m5 threshold exceeded), recording Env_fail: (3.0813894271850586, 260.0, 0.0) +[2026-08-23 09:59:10,281] [INFO] [train_post.py:564] Parent engine ready (solvent reuse path enabled, 80 aa) +[2026-08-23 09:59:10,283] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 48:S>E +[2026-08-23 09:59:10,283] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 48:S>E +[2026-08-23 09:59:10,283] [INFO] [train_post.py:597] [restart-gate] Blacklist hit, skipping build (fitness=-1.0): 56:S>E;57:P>E +[2026-08-23 09:59:11,369] [INFO] [train_post.py:1230] [ep 14] checkpoint -> ../data/data_efficiency/soup_rl_prebiotic/subset/low/checkpoints/posttrain +[2026-08-23 10:00:05,864] [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/low/denovo20_s20.cif +[2026-08-23 10:00:05,871] [INFO] [train_post.py:1305] (Debugging) Loaded mmCIF starting structure: GKDSVTDSKRKSGAVPKAARSPDKPPRVPS... n_res=80 +[2026-08-23 10:00:05,899] [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 +[2026-08-23 10:00:05,900] [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 +[2026-08-23 10:02:50,683] [INFO] [train_post.py:841] Quick-check passed: U=-1369126.0 kcal/mol, initiating dual-path exploration +[2026-08-23 10:05:51,999] [INFO] [train_post.py:913] [anchor] m5 baseline: 0.226