X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40022.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40022.pdb;h=edef53ff00f4671994567de201f56953b905ba98;hp=8ae0ed6b316e232c94add397e744f7d159854ef4;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@022.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@022.pdb index 8ae0ed6..edef53f 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@022.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@022.pdb @@ -1,42 +1,42 @@ -REMARK GM 22 e 1125635 m 4467 ENERGY -1.75952E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 22 e 1219385 m 4850 ENERGY -2.09450E+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 4.371 0.285 1.558 0.000 -ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.967 -5.730 0.003 0.000 -ATOM 5 CA TYR 3 1.507 -4.080 -2.817 0.000 -ATOM 6 CB TYR 3 0.632 -1.763 -2.622 0.000 -ATOM 7 CA ILE 4 4.093 -3.201 -5.459 0.000 -ATOM 8 CB ILE 4 4.368 -1.546 -6.042 0.000 -ATOM 9 CA GLN 5 6.609 -5.634 -3.978 0.000 -ATOM 10 CB GLN 5 7.400 -4.145 -2.503 0.000 -ATOM 11 CA TRP 6 3.903 -8.267 -3.549 0.000 -ATOM 12 CB TRP 6 3.303 -10.791 -3.311 0.000 -ATOM 13 CA LEU 7 2.469 -7.496 -6.983 0.000 -ATOM 14 CB LEU 7 0.824 -6.834 -6.200 0.000 -ATOM 15 CA LYS 8 5.903 -7.801 -8.582 0.000 -ATOM 16 CB LYS 8 6.378 -5.331 -8.942 0.000 -ATOM 17 CA ASP 9 6.683 -11.008 -6.699 0.000 -ATOM 18 CB ASP 9 6.770 -11.941 -5.270 0.000 -ATOM 19 CA GLY 10 4.288 -13.064 -8.815 0.000 -ATOM 20 CA GLY 11 1.281 -12.393 -6.591 0.000 -ATOM 21 CA PRO 12 -2.461 -12.077 -7.173 0.000 -ATOM 22 CB PRO 12 -2.482 -11.099 -6.250 0.000 -ATOM 23 CA SER 13 -1.942 -9.735 -10.120 0.000 -ATOM 24 CB SER 13 -1.053 -9.016 -9.996 0.000 -ATOM 25 CA SER 14 -0.169 -12.413 -12.151 0.000 -ATOM 26 CB SER 14 0.846 -12.739 -11.720 0.000 -ATOM 27 CA GLY 15 -2.167 -15.324 -10.745 0.000 -ATOM 28 CA ARG 16 0.757 -16.924 -8.920 0.000 -ATOM 29 CB ARG 16 2.674 -15.859 -6.843 0.000 -ATOM 30 CA PRO 17 0.800 -19.243 -5.911 0.000 -ATOM 31 CB PRO 17 1.600 -19.912 -6.760 0.000 -ATOM 32 CA PRO 18 1.180 -17.676 -2.470 0.000 -ATOM 33 CB PRO 18 0.182 -18.513 -2.137 0.000 -ATOM 34 CA PRO 19 4.481 -18.147 -0.647 0.000 -ATOM 35 CB PRO 19 4.662 -16.916 -1.157 0.000 -ATOM 36 CA SER 20 4.402 -19.922 2.712 0.000 -ATOM 37 CB SER 20 4.639 -21.032 2.528 0.000 +ATOM 2 CB ASN 1 5.355 0.453 0.460 0.000 +ATOM 3 CA LEU 2 4.043 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.568 -4.434 1.010 0.000 +ATOM 5 CA TYR 3 1.364 -4.129 -2.674 0.000 +ATOM 6 CB TYR 3 -0.817 -3.373 -3.591 0.000 +ATOM 7 CA ILE 4 2.487 -7.635 -3.619 0.000 +ATOM 8 CB ILE 4 4.132 -7.599 -2.949 0.000 +ATOM 9 CA GLN 5 0.526 -9.208 -0.769 0.000 +ATOM 10 CB GLN 5 1.337 -8.968 1.306 0.000 +ATOM 11 CA TRP 6 -2.426 -6.900 -1.398 0.000 +ATOM 12 CB TRP 6 -3.934 -4.796 -1.106 0.000 +ATOM 13 CA LEU 7 -2.628 -7.895 -5.060 0.000 +ATOM 14 CB LEU 7 -2.398 -6.567 -6.453 0.000 +ATOM 15 CA LYS 8 -2.771 -11.587 -4.170 0.000 +ATOM 16 CB LYS 8 -0.518 -11.214 -3.057 0.000 +ATOM 17 CA ASP 9 -5.665 -11.097 -1.755 0.000 +ATOM 18 CB ASP 9 -6.227 -9.499 -1.534 0.000 +ATOM 19 CA GLY 10 -8.269 -10.951 -4.519 0.000 +ATOM 20 CA GLY 11 -7.989 -7.189 -4.975 0.000 +ATOM 21 CA PRO 12 -8.755 -4.669 -7.714 0.000 +ATOM 22 CB PRO 12 -7.904 -3.830 -7.096 0.000 +ATOM 23 CA SER 13 -6.634 -6.541 -10.251 0.000 +ATOM 24 CB SER 13 -5.773 -7.113 -9.747 0.000 +ATOM 25 CA SER 14 -8.753 -9.683 -9.971 0.000 +ATOM 26 CB SER 14 -8.908 -9.846 -8.843 0.000 +ATOM 27 CA GLY 15 -12.015 -7.805 -10.492 0.000 +ATOM 28 CA ARG 16 -11.012 -6.323 -13.845 0.000 +ATOM 29 CB ARG 16 -8.160 -6.477 -14.824 0.000 +ATOM 30 CA PRO 17 -10.561 -8.508 -16.921 0.000 +ATOM 31 CB PRO 17 -11.454 -7.619 -17.391 0.000 +ATOM 32 CA PRO 18 -7.097 -9.944 -17.539 0.000 +ATOM 33 CB PRO 18 -7.772 -11.089 -17.742 0.000 +ATOM 34 CA PRO 19 -5.038 -8.486 -20.381 0.000 +ATOM 35 CB PRO 19 -4.215 -8.000 -19.435 0.000 +ATOM 36 CA SER 20 -3.835 -11.900 -21.538 0.000 +ATOM 37 CB SER 20 -3.506 -12.638 -20.720 0.000 TER CONECT 1 3 2 CONECT 3 5 4