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=cb22af54f316af43f4f8e145faccd7c543aa57d2;hp=c2ffe2c8af4fbb892b9f85acc6f7869c632deb46;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@005.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@005.pdb index c2ffe2c..cb22af5 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 5014 m 18 ENERGY -1.08470E+02 +REMARK GM 5 e 5466 m 20 ENERGY -1.18841E+02 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 5.432 0.360 0.210 0.000 -ATOM 3 CA LEU 2 4.045 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.532 -4.557 1.706 0.000 -ATOM 5 CA TYR 3 3.875 -3.975 -3.792 0.000 -ATOM 6 CB TYR 3 2.867 -3.080 -5.878 0.000 -ATOM 7 CA ILE 4 5.990 -6.034 -6.185 0.000 -ATOM 8 CB ILE 4 5.168 -7.410 -6.950 0.000 -ATOM 9 CA GLN 5 9.300 -4.258 -6.756 0.000 -ATOM 10 CB GLN 5 10.348 -6.108 -7.462 0.000 -ATOM 11 CA TRP 6 9.309 -0.484 -7.197 0.000 -ATOM 12 CB TRP 6 7.775 -1.067 -5.174 0.000 -ATOM 13 CA LEU 7 12.327 1.445 -8.468 0.000 -ATOM 14 CB LEU 7 13.901 1.500 -9.599 0.000 -ATOM 15 CA LYS 8 11.473 5.145 -8.613 0.000 -ATOM 16 CB LYS 8 9.761 5.012 -10.485 0.000 -ATOM 17 CA ASP 9 12.328 5.707 -4.953 0.000 -ATOM 18 CB ASP 9 12.010 5.288 -3.327 0.000 -ATOM 19 CA GLY 10 15.645 7.379 -4.154 0.000 -ATOM 20 CA GLY 11 18.881 6.007 -2.710 0.000 -ATOM 21 CA PRO 12 19.423 4.707 0.820 0.000 -ATOM 22 CB PRO 12 20.421 5.545 1.152 0.000 -ATOM 23 CA SER 13 17.233 6.238 3.522 0.000 -ATOM 24 CB SER 13 16.124 5.939 3.584 0.000 -ATOM 25 CA SER 14 18.309 7.253 7.022 0.000 -ATOM 26 CB SER 14 19.052 8.113 7.199 0.000 -ATOM 27 CA GLY 15 16.189 7.093 10.172 0.000 -ATOM 28 CA ARG 16 16.099 9.043 13.432 0.000 -ATOM 29 CB ARG 16 16.706 12.001 13.452 0.000 -ATOM 30 CA PRO 17 17.297 7.884 16.846 0.000 -ATOM 31 CB PRO 17 17.670 9.176 16.866 0.000 -ATOM 32 CA PRO 18 14.878 5.904 19.007 0.000 -ATOM 33 CB PRO 18 15.905 5.037 19.064 0.000 -ATOM 34 CA PRO 19 13.495 7.582 22.123 0.000 -ATOM 35 CB PRO 19 12.408 7.624 21.333 0.000 -ATOM 36 CA SER 20 14.493 6.134 25.492 0.000 -ATOM 37 CB SER 20 14.899 6.939 26.207 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 TER CONECT 1 3 2 CONECT 3 5 4