X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40005.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40005.pdb;h=6f57ffdfd58534d358b846cc6093236dea7c303f;hp=cb22af54f316af43f4f8e145faccd7c543aa57d2;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@005.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@005.pdb index cb22af5..6f57ffd 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@005.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@005.pdb @@ -1,41 +1,41 @@ -REMARK GM 5 e 5466 m 20 ENERGY -1.18841E+02 +REMARK GM 5 e 10204 m 27 ENERGY -1.56788E+02 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 3.988 1.634 0.362 0.000 -ATOM 3 CA LEU 2 5.516 -3.391 0.000 0.000 -ATOM 4 CB LEU 2 5.476 -5.167 -0.776 0.000 -ATOM 5 CA TYR 3 9.091 -3.943 1.163 0.000 -ATOM 6 CB TYR 3 9.377 -6.334 1.772 0.000 -ATOM 7 CA ILE 4 10.347 -4.557 -2.370 0.000 -ATOM 8 CB ILE 4 9.943 -6.172 -2.991 0.000 -ATOM 9 CA GLN 5 9.036 -1.188 -3.539 0.000 -ATOM 10 CB GLN 5 7.843 -0.480 -1.780 0.000 -ATOM 11 CA TRP 6 11.321 0.622 -1.101 0.000 -ATOM 12 CB TRP 6 10.769 3.098 -0.509 0.000 -ATOM 13 CA LEU 7 14.305 -1.530 -2.049 0.000 -ATOM 14 CB LEU 7 14.767 -3.352 -2.526 0.000 -ATOM 15 CA LYS 8 15.005 0.591 -5.123 0.000 -ATOM 16 CB LYS 8 14.816 -1.027 -7.074 0.000 -ATOM 17 CA ASP 9 12.912 3.745 -4.783 0.000 -ATOM 18 CB ASP 9 13.505 4.869 -5.926 0.000 -ATOM 19 CA GLY 10 9.470 3.643 -6.390 0.000 -ATOM 20 CA GLY 11 8.921 3.423 -10.143 0.000 -ATOM 21 CA PRO 12 12.561 4.009 -11.066 0.000 -ATOM 22 CB PRO 12 12.821 3.185 -10.035 0.000 -ATOM 23 CA SER 13 12.125 2.547 -14.546 0.000 -ATOM 24 CB SER 13 11.242 1.811 -14.578 0.000 -ATOM 25 CA SER 14 11.117 4.565 -17.604 0.000 -ATOM 26 CB SER 14 11.701 4.707 -18.585 0.000 -ATOM 27 CA GLY 15 7.566 4.987 -18.888 0.000 -ATOM 28 CA ARG 16 6.714 6.779 -22.128 0.000 -ATOM 29 CB ARG 16 6.683 9.696 -22.910 0.000 -ATOM 30 CA PRO 17 8.843 6.938 -25.271 0.000 -ATOM 31 CB PRO 17 7.630 6.702 -25.801 0.000 -ATOM 32 CA PRO 18 11.312 9.809 -25.600 0.000 -ATOM 33 CB PRO 18 12.167 8.825 -25.930 0.000 -ATOM 34 CA PRO 19 10.527 12.563 -28.097 0.000 -ATOM 35 CB PRO 19 9.707 12.921 -27.093 0.000 -ATOM 36 CA SER 20 13.335 13.732 -30.375 0.000 -ATOM 37 CB SER 20 14.219 13.006 -30.498 0.000 +ATOM 2 CB ASN 1 3.975 1.643 0.323 0.000 +ATOM 3 CA LEU 2 5.570 -3.363 0.000 0.000 +ATOM 4 CB LEU 2 6.173 -4.902 -1.013 0.000 +ATOM 5 CA TYR 3 8.498 -4.103 2.306 0.000 +ATOM 6 CB TYR 3 7.581 -2.849 4.245 0.000 +ATOM 7 CA ILE 4 10.734 -7.175 2.356 0.000 +ATOM 8 CB ILE 4 11.397 -8.062 0.968 0.000 +ATOM 9 CA GLN 5 10.459 -9.714 5.169 0.000 +ATOM 10 CB GLN 5 11.019 -11.650 4.191 0.000 +ATOM 11 CA TRP 6 13.268 -8.026 7.092 0.000 +ATOM 12 CB TRP 6 15.651 -7.628 8.067 0.000 +ATOM 13 CA LEU 7 11.547 -4.643 6.930 0.000 +ATOM 14 CB LEU 7 11.906 -3.528 5.385 0.000 +ATOM 15 CA LYS 8 8.475 -5.998 8.708 0.000 +ATOM 16 CB LYS 8 8.407 -7.466 6.635 0.000 +ATOM 17 CA ASP 9 10.545 -7.442 11.549 0.000 +ATOM 18 CB ASP 9 11.215 -8.434 12.769 0.000 +ATOM 19 CA GLY 10 11.025 -4.063 13.220 0.000 +ATOM 20 CA GLY 11 12.733 -1.138 11.498 0.000 +ATOM 21 CA PRO 12 13.950 2.262 12.680 0.000 +ATOM 22 CB PRO 12 14.252 2.515 11.394 0.000 +ATOM 23 CA SER 13 10.425 3.474 13.415 0.000 +ATOM 24 CB SER 13 9.671 3.128 12.619 0.000 +ATOM 25 CA SER 14 8.299 2.105 16.251 0.000 +ATOM 26 CB SER 14 7.208 2.463 16.180 0.000 +ATOM 27 CA GLY 15 7.466 -1.600 16.399 0.000 +ATOM 28 CA ARG 16 5.012 -3.558 14.258 0.000 +ATOM 29 CB ARG 16 7.422 -5.285 14.834 0.000 +ATOM 30 CA PRO 17 3.910 -7.160 14.754 0.000 +ATOM 31 CB PRO 17 2.732 -6.562 14.500 0.000 +ATOM 32 CA PRO 18 5.905 -9.885 13.011 0.000 +ATOM 33 CB PRO 18 6.890 -9.791 13.921 0.000 +ATOM 34 CA PRO 19 4.259 -11.647 10.074 0.000 +ATOM 35 CB PRO 19 4.983 -10.745 9.389 0.000 +ATOM 36 CA SER 20 4.543 -15.419 9.705 0.000 +ATOM 37 CB SER 20 5.151 -15.736 8.782 0.000 TER CONECT 1 3 2 CONECT 3 5 4