X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40007.pdb;h=7825cf95cc6dbcea12e8598cac5cb4cbca47d82d;hb=146d1178adc71d967a52adc479882027921b4221;hp=90f46ab32ac6eeb6b8fd8ce886eee772e3c7084f;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@007.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@007.pdb index 90f46ab..7825cf9 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@007.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@007.pdb @@ -1,41 +1,41 @@ -REMARK GM 7 e 77051 m 211 ENERGY -1.29055E+02 +REMARK GM 7 e 97338 m 256 ENERGY -1.72419E+02 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 3.984 1.634 0.362 0.000 -ATOM 3 CA LEU 2 5.516 -3.391 0.000 0.000 -ATOM 4 CB LEU 2 5.489 -5.158 -0.797 0.000 -ATOM 5 CA TYR 3 9.068 -3.962 1.221 0.000 -ATOM 6 CB TYR 3 9.339 -6.367 1.778 0.000 -ATOM 7 CA ILE 4 10.396 -4.483 -2.301 0.000 -ATOM 8 CB ILE 4 10.004 -6.077 -2.978 0.000 -ATOM 9 CA GLN 5 9.111 -1.081 -3.405 0.000 -ATOM 10 CB GLN 5 7.870 -0.432 -1.657 0.000 -ATOM 11 CA TRP 6 11.297 0.654 -0.827 0.000 -ATOM 12 CB TRP 6 10.697 3.115 -0.220 0.000 -ATOM 13 CA LEU 7 14.333 -1.428 -1.769 0.000 -ATOM 14 CB LEU 7 14.829 -3.243 -2.241 0.000 -ATOM 15 CA LYS 8 15.046 0.765 -4.789 0.000 -ATOM 16 CB LYS 8 15.426 -1.214 -6.337 0.000 -ATOM 17 CA ASP 9 13.054 3.975 -4.386 0.000 -ATOM 18 CB ASP 9 13.750 5.171 -5.388 0.000 -ATOM 19 CA GLY 10 9.648 4.285 -6.042 0.000 -ATOM 20 CA GLY 11 8.625 4.934 -9.644 0.000 -ATOM 21 CA PRO 12 8.726 8.160 -11.650 0.000 -ATOM 22 CB PRO 12 8.102 7.356 -12.529 0.000 -ATOM 23 CA SER 13 8.051 11.426 -9.828 0.000 -ATOM 24 CB SER 13 8.930 11.724 -9.149 0.000 -ATOM 25 CA SER 14 5.988 14.357 -11.088 0.000 -ATOM 26 CB SER 14 4.846 14.309 -11.216 0.000 -ATOM 27 CA GLY 15 6.683 18.045 -10.492 0.000 -ATOM 28 CA ARG 16 5.060 20.172 -7.794 0.000 -ATOM 29 CB ARG 16 5.799 20.477 -4.882 0.000 -ATOM 30 CA PRO 17 5.276 23.926 -7.247 0.000 -ATOM 31 CB PRO 17 3.980 23.703 -6.962 0.000 -ATOM 32 CA PRO 18 8.209 25.259 -5.232 0.000 -ATOM 33 CB PRO 18 8.320 26.119 -6.260 0.000 -ATOM 34 CA PRO 19 7.524 26.573 -1.733 0.000 -ATOM 35 CB PRO 19 7.496 25.249 -1.494 0.000 -ATOM 36 CA SER 20 9.107 29.885 -0.754 0.000 -ATOM 37 CB SER 20 9.445 30.559 -1.623 0.000 +ATOM 2 CB ASN 1 4.181 1.478 0.711 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 3.815 -5.607 0.646 0.000 +ATOM 5 CA TYR 3 1.188 -4.144 -2.488 0.000 +ATOM 6 CB TYR 3 1.419 -2.323 -4.161 0.000 +ATOM 7 CA ILE 4 1.420 -7.005 -4.978 0.000 +ATOM 8 CB ILE 4 1.962 -6.131 -6.426 0.000 +ATOM 9 CA GLN 5 2.814 -10.467 -4.263 0.000 +ATOM 10 CB GLN 5 1.184 -11.812 -5.005 0.000 +ATOM 11 CA TRP 6 5.877 -9.768 -6.400 0.000 +ATOM 12 CB TRP 6 7.231 -9.467 -8.605 0.000 +ATOM 13 CA LEU 7 6.939 -6.880 -4.170 0.000 +ATOM 14 CB LEU 7 6.044 -5.164 -4.039 0.000 +ATOM 15 CA LYS 8 7.684 -9.242 -1.288 0.000 +ATOM 16 CB LYS 8 5.203 -9.710 -1.573 0.000 +ATOM 17 CA ASP 9 9.969 -11.411 -3.413 0.000 +ATOM 18 CB ASP 9 10.837 -12.285 -4.598 0.000 +ATOM 19 CA GLY 10 13.045 -9.318 -2.636 0.000 +ATOM 20 CA GLY 11 12.162 -6.554 -5.089 0.000 +ATOM 21 CA PRO 12 12.626 -2.783 -5.004 0.000 +ATOM 22 CB PRO 12 11.746 -2.730 -6.020 0.000 +ATOM 23 CA SER 13 10.812 -2.442 -1.683 0.000 +ATOM 24 CB SER 13 9.926 -3.175 -1.667 0.000 +ATOM 25 CA SER 14 12.288 -3.281 1.717 0.000 +ATOM 26 CB SER 14 12.087 -2.776 2.730 0.000 +ATOM 27 CA GLY 15 12.966 -6.811 2.949 0.000 +ATOM 28 CA ARG 16 10.466 -9.573 3.699 0.000 +ATOM 29 CB ARG 16 11.304 -10.987 1.165 0.000 +ATOM 30 CA PRO 17 6.830 -9.329 4.776 0.000 +ATOM 31 CB PRO 17 6.709 -9.905 3.566 0.000 +ATOM 32 CA PRO 18 6.091 -9.209 8.501 0.000 +ATOM 33 CB PRO 18 5.324 -8.154 8.172 0.000 +ATOM 34 CA PRO 19 4.447 -12.241 10.096 0.000 +ATOM 35 CB PRO 19 5.704 -12.390 10.550 0.000 +ATOM 36 CA SER 20 0.988 -11.790 11.602 0.000 +ATOM 37 CB SER 20 0.279 -12.695 11.560 0.000 TER CONECT 1 3 2 CONECT 3 5 4