X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40021.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40021.pdb;h=6543ba1a4468171fc500dfa218b4cddaf5d27b20;hp=ef4f9f63c4e9b79f2e5a8844c20f973ef8890cac;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@021.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@021.pdb index ef4f9f6..6543ba1 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@021.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@021.pdb @@ -1,42 +1,42 @@ -REMARK GM 21 e 1089237 m 4302 ENERGY -1.74161E+02 -HELIX 1 H1 TYR 3 GLY 10 1 7 +REMARK GM 21 e 1135775 m 4489 ENERGY -2.09240E+02 +HELIX 1 H1 ILE 4 GLY 10 1 6 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 5.174 0.888 0.399 0.000 -ATOM 3 CA LEU 2 5.492 -3.402 0.000 0.000 -ATOM 4 CB LEU 2 5.500 -4.763 -1.382 0.000 -ATOM 5 CA TYR 3 9.185 -3.912 0.736 0.000 -ATOM 6 CB TYR 3 9.195 -6.260 1.549 0.000 -ATOM 7 CA ILE 4 9.985 -4.663 -2.902 0.000 -ATOM 8 CB ILE 4 9.999 -6.337 -3.497 0.000 -ATOM 9 CA GLN 5 8.122 -1.558 -4.054 0.000 -ATOM 10 CB GLN 5 6.118 -0.777 -3.427 0.000 -ATOM 11 CA TRP 6 9.644 0.479 -1.231 0.000 -ATOM 12 CB TRP 6 9.279 3.058 -1.209 0.000 -ATOM 13 CA LEU 7 13.093 -0.980 -1.880 0.000 -ATOM 14 CB LEU 7 13.163 -2.384 -0.544 0.000 -ATOM 15 CA LYS 8 12.694 -0.511 -5.630 0.000 -ATOM 16 CB LYS 8 11.939 -2.784 -6.479 0.000 -ATOM 17 CA ASP 9 11.826 3.166 -5.217 0.000 -ATOM 18 CB ASP 9 10.121 3.147 -5.098 0.000 -ATOM 19 CA GLY 10 15.240 4.019 -3.783 0.000 -ATOM 20 CA GLY 11 15.289 7.553 -5.177 0.000 -ATOM 21 CA PRO 12 15.717 10.893 -3.416 0.000 -ATOM 22 CB PRO 12 15.585 11.387 -4.660 0.000 -ATOM 23 CA SER 13 13.594 12.396 -0.646 0.000 -ATOM 24 CB SER 13 12.746 11.708 -0.284 0.000 -ATOM 25 CA SER 14 16.245 11.696 1.985 0.000 -ATOM 26 CB SER 14 15.887 11.193 2.955 0.000 -ATOM 27 CA GLY 15 17.312 8.556 0.130 0.000 -ATOM 28 CA ARG 16 13.750 7.302 -0.297 0.000 -ATOM 29 CB ARG 16 11.032 7.502 1.003 0.000 -ATOM 30 CA PRO 17 11.015 8.695 -2.537 0.000 -ATOM 31 CB PRO 17 11.406 7.602 -3.217 0.000 -ATOM 32 CA PRO 18 8.006 10.283 -0.845 0.000 -ATOM 33 CB PRO 18 8.351 11.329 -1.617 0.000 -ATOM 34 CA PRO 19 4.722 8.370 -0.872 0.000 -ATOM 35 CB PRO 19 5.350 7.360 -0.243 0.000 -ATOM 36 CA SER 20 2.671 11.488 -1.587 0.000 -ATOM 37 CB SER 20 3.001 12.441 -1.033 0.000 +ATOM 2 CB ASN 1 4.298 1.399 0.795 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.495 -4.460 1.093 0.000 +ATOM 5 CA TYR 3 1.510 -4.118 -2.817 0.000 +ATOM 6 CB TYR 3 -0.617 -3.353 -3.848 0.000 +ATOM 7 CA ILE 4 2.675 -7.624 -3.707 0.000 +ATOM 8 CB ILE 4 4.285 -7.591 -2.959 0.000 +ATOM 9 CA GLN 5 0.551 -9.200 -0.978 0.000 +ATOM 10 CB GLN 5 1.231 -8.972 1.144 0.000 +ATOM 11 CA TRP 6 -2.354 -6.880 -1.764 0.000 +ATOM 12 CB TRP 6 -3.873 -4.774 -1.550 0.000 +ATOM 13 CA LEU 7 -2.354 -7.863 -5.435 0.000 +ATOM 14 CB LEU 7 -2.029 -6.532 -6.808 0.000 +ATOM 15 CA LYS 8 -2.556 -11.557 -4.568 0.000 +ATOM 16 CB LYS 8 -0.366 -11.193 -3.332 0.000 +ATOM 17 CA ASP 9 -5.581 -11.070 -2.321 0.000 +ATOM 18 CB ASP 9 -6.150 -9.470 -2.123 0.000 +ATOM 19 CA GLY 10 -8.023 -10.900 -5.228 0.000 +ATOM 20 CA GLY 11 -7.711 -7.136 -5.644 0.000 +ATOM 21 CA PRO 12 -8.313 -4.598 -8.408 0.000 +ATOM 22 CB PRO 12 -7.494 -3.767 -7.739 0.000 +ATOM 23 CA SER 13 -6.055 -6.463 -10.830 0.000 +ATOM 24 CB SER 13 -5.229 -7.041 -10.278 0.000 +ATOM 25 CA SER 14 -8.197 -9.599 -10.692 0.000 +ATOM 26 CB SER 14 -8.415 -9.772 -9.576 0.000 +ATOM 27 CA GLY 15 -11.418 -7.706 -11.384 0.000 +ATOM 28 CA ARG 16 -10.222 -6.205 -14.664 0.000 +ATOM 29 CB ARG 16 -7.319 -6.363 -15.481 0.000 +ATOM 30 CA PRO 17 -9.603 -8.370 -17.725 0.000 +ATOM 31 CB PRO 17 -10.466 -7.475 -18.239 0.000 +ATOM 32 CA PRO 18 -6.115 -9.816 -18.155 0.000 +ATOM 33 CB PRO 18 -6.782 -10.957 -18.405 0.000 +ATOM 34 CA PRO 19 -3.891 -8.347 -20.863 0.000 +ATOM 35 CB PRO 19 -3.122 -7.870 -19.868 0.000 +ATOM 36 CA SER 20 -2.639 -11.759 -21.975 0.000 +ATOM 37 CB SER 20 -2.362 -12.505 -21.145 0.000 TER CONECT 1 3 2 CONECT 3 5 4