X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40013.pdb;h=5a6730e52fb94f405b111881dd231293de928916;hb=dea2e7e9c8a159fba253863186d91d90930f17c6;hp=3e8ea5c8bd3f5ac382c555a5523b5ec87689c734;hpb=5ea13d68ca6fd3bf714767029b01e1ae988289d2;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@013.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@013.pdb index 3e8ea5c..5a6730e 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@013.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@013.pdb @@ -1,41 +1,43 @@ -REMARK GM 13 e 190604 m 658 ENERGY -1.66147E+02 +REMARK GM 13 e 506809 m 1908 ENERGY -1.95276E+02 +SHEET 1 B1 2 GLN 5 LEU 7 0 +SHEET 2 B1 2 GLY 10 PRO 12 -1 N PRO 12 O GLN 5 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.246 1.443 0.745 0.000 +ATOM 2 CB ASN 1 4.260 1.420 0.780 0.000 ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.847 -4.439 1.639 0.000 -ATOM 5 CA TYR 3 1.430 -4.094 -2.746 0.000 -ATOM 6 CB TYR 3 -0.013 -2.116 -3.166 0.000 -ATOM 7 CA ILE 4 3.959 -3.398 -5.496 0.000 -ATOM 8 CB ILE 4 4.279 -1.918 -6.424 0.000 -ATOM 9 CA GLN 5 6.295 -6.117 -4.234 0.000 -ATOM 10 CB GLN 5 5.573 -7.062 -2.337 0.000 -ATOM 11 CA TRP 6 3.766 -8.814 -5.110 0.000 -ATOM 12 CB TRP 6 1.535 -7.517 -4.753 0.000 -ATOM 13 CA LEU 7 3.360 -7.530 -8.663 0.000 -ATOM 14 CB LEU 7 4.023 -5.883 -9.441 0.000 -ATOM 15 CA LYS 8 5.491 -10.354 -10.051 0.000 -ATOM 16 CB LYS 8 5.754 -9.648 -12.478 0.000 -ATOM 17 CA ASP 9 6.981 -11.488 -6.745 0.000 -ATOM 18 CB ASP 9 7.008 -12.714 -5.554 0.000 -ATOM 19 CA GLY 10 9.904 -9.804 -4.995 0.000 -ATOM 20 CA GLY 11 12.488 -10.850 -7.577 0.000 -ATOM 21 CA PRO 12 12.651 -9.204 -10.998 0.000 -ATOM 22 CB PRO 12 12.267 -10.373 -11.542 0.000 -ATOM 23 CA SER 13 9.488 -7.194 -10.368 0.000 -ATOM 24 CB SER 13 8.680 -7.670 -9.703 0.000 -ATOM 25 CA SER 14 11.013 -5.458 -7.351 0.000 -ATOM 26 CB SER 14 11.426 -6.184 -6.561 0.000 -ATOM 27 CA GLY 15 14.285 -4.733 -9.142 0.000 -ATOM 28 CA ARG 16 12.676 -2.868 -12.036 0.000 -ATOM 29 CB ARG 16 11.591 -5.561 -12.867 0.000 -ATOM 30 CA PRO 17 11.088 0.574 -11.781 0.000 -ATOM 31 CB PRO 17 11.447 0.551 -13.077 0.000 -ATOM 32 CA PRO 18 7.698 0.864 -10.088 0.000 -ATOM 33 CB PRO 18 8.337 1.817 -9.385 0.000 -ATOM 34 CA PRO 19 4.665 1.515 -12.283 0.000 -ATOM 35 CB PRO 19 4.198 0.355 -11.787 0.000 -ATOM 36 CA SER 20 3.364 4.271 -10.013 0.000 -ATOM 37 CB SER 20 3.428 4.051 -8.886 0.000 +ATOM 4 CB LEU 2 5.069 -4.998 1.115 0.000 +ATOM 5 CA TYR 3 1.449 -4.130 -2.760 0.000 +ATOM 6 CB TYR 3 0.163 -2.651 -4.286 0.000 +ATOM 7 CA ILE 4 2.625 -7.647 -3.589 0.000 +ATOM 8 CB ILE 4 3.792 -8.412 -2.491 0.000 +ATOM 9 CA GLN 5 0.736 -9.155 -0.656 0.000 +ATOM 10 CB GLN 5 0.621 -8.578 1.505 0.000 +ATOM 11 CA TRP 6 -2.318 -7.016 -1.393 0.000 +ATOM 12 CB TRP 6 -3.883 -4.940 -1.241 0.000 +ATOM 13 CA LEU 7 -2.459 -8.126 -5.024 0.000 +ATOM 14 CB LEU 7 -2.062 -6.584 -6.131 0.000 +ATOM 15 CA LYS 8 -2.462 -11.809 -4.088 0.000 +ATOM 16 CB LYS 8 -0.702 -11.650 -2.263 0.000 +ATOM 17 CA ASP 9 -6.054 -12.187 -5.270 0.000 +ATOM 18 CB ASP 9 -6.491 -12.280 -3.620 0.000 +ATOM 19 CA GLY 10 -6.773 -8.541 -4.477 0.000 +ATOM 20 CA GLY 11 -5.952 -9.001 -0.796 0.000 +ATOM 21 CA PRO 12 -4.072 -12.239 -0.145 0.000 +ATOM 22 CB PRO 12 -3.497 -11.439 0.771 0.000 +ATOM 23 CA SER 13 -6.029 -15.491 0.037 0.000 +ATOM 24 CB SER 13 -6.790 -16.319 0.276 0.000 +ATOM 25 CA SER 14 -8.907 -14.256 -2.115 0.000 +ATOM 26 CB SER 14 -9.655 -15.104 -2.326 0.000 +ATOM 27 CA GLY 15 -9.528 -11.151 -0.015 0.000 +ATOM 28 CA ARG 16 -8.018 -12.491 3.204 0.000 +ATOM 29 CB ARG 16 -10.994 -12.511 3.718 0.000 +ATOM 30 CA PRO 17 -4.477 -12.330 4.573 0.000 +ATOM 31 CB PRO 17 -5.174 -11.831 5.609 0.000 +ATOM 32 CA PRO 18 -2.261 -15.409 4.352 0.000 +ATOM 33 CB PRO 18 -1.598 -14.617 3.492 0.000 +ATOM 34 CA PRO 19 -1.418 -17.223 7.583 0.000 +ATOM 35 CB PRO 19 -2.185 -18.170 7.015 0.000 +ATOM 36 CA SER 20 2.224 -17.339 8.660 0.000 +ATOM 37 CB SER 20 2.374 -17.012 9.753 0.000 TER CONECT 1 3 2 CONECT 3 5 4