X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40020.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40020.pdb;h=6f427cbdb9a4667ce14ee90e65141529617210ff;hp=589093fb5e794896350907c4ec84f30d679c232b;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@020.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@020.pdb index 589093f..6f427cb 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@020.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@020.pdb @@ -1,42 +1,42 @@ -REMARK GM 20 e 1002528 m 3949 ENERGY -1.74018E+02 -HELIX 1 H1 TYR 3 GLY 10 1 7 +REMARK GM 20 e 1060462 m 4185 ENERGY -2.08742E+02 +HELIX 1 H1 TYR 3 ASP 9 1 6 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.248 1.446 0.738 0.000 +ATOM 2 CB ASN 1 4.287 1.405 0.791 0.000 ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.113 -5.627 0.622 0.000 -ATOM 5 CA TYR 3 1.475 -4.115 -2.785 0.000 -ATOM 6 CB TYR 3 2.966 -2.816 -4.289 0.000 -ATOM 7 CA ILE 4 2.547 -7.669 -3.595 0.000 -ATOM 8 CB ILE 4 4.093 -7.998 -4.406 0.000 -ATOM 9 CA GLN 5 1.135 -8.978 -0.319 0.000 -ATOM 10 CB GLN 5 0.444 -8.543 1.767 0.000 -ATOM 11 CA TRP 6 -1.985 -6.847 -0.725 0.000 -ATOM 12 CB TRP 6 -4.426 -6.532 0.129 0.000 -ATOM 13 CA LEU 7 -2.408 -7.923 -4.345 0.000 -ATOM 14 CB LEU 7 -1.626 -6.332 -5.130 0.000 -ATOM 15 CA LYS 8 -1.758 -11.557 -3.445 0.000 -ATOM 16 CB LYS 8 0.733 -11.917 -3.793 0.000 -ATOM 17 CA ASP 9 -4.505 -11.518 -0.820 0.000 -ATOM 18 CB ASP 9 -3.892 -10.630 0.505 0.000 -ATOM 19 CA GLY 10 -7.261 -11.767 -3.424 0.000 -ATOM 20 CA GLY 11 -6.095 -15.074 -4.889 0.000 -ATOM 21 CA PRO 12 -6.990 -18.654 -3.982 0.000 -ATOM 22 CB PRO 12 -6.509 -18.942 -5.205 0.000 -ATOM 23 CA SER 13 -5.720 -20.869 -1.167 0.000 -ATOM 24 CB SER 13 -4.863 -20.406 -0.555 0.000 -ATOM 25 CA SER 14 -8.780 -20.179 0.977 0.000 -ATOM 26 CB SER 14 -8.592 -19.950 2.088 0.000 -ATOM 27 CA GLY 15 -8.924 -16.597 -0.284 0.000 -ATOM 28 CA ARG 16 -5.173 -16.070 0.025 0.000 -ATOM 29 CB ARG 16 -2.820 -17.160 1.572 0.000 -ATOM 30 CA PRO 17 -2.376 -17.403 -2.175 0.000 -ATOM 31 CB PRO 17 -2.542 -16.175 -2.697 0.000 -ATOM 32 CA PRO 18 0.041 -19.899 -0.636 0.000 -ATOM 33 CB PRO 18 -0.305 -20.620 -1.718 0.000 -ATOM 34 CA PRO 19 3.540 -18.691 0.222 0.000 -ATOM 35 CB PRO 19 3.212 -18.857 1.516 0.000 -ATOM 36 CA SER 20 5.179 -21.856 -1.096 0.000 -ATOM 37 CB SER 20 4.634 -22.837 -0.843 0.000 +ATOM 4 CB LEU 2 5.378 -4.629 1.126 0.000 +ATOM 5 CA TYR 3 1.497 -4.120 -2.805 0.000 +ATOM 6 CB TYR 3 -0.449 -3.101 -3.966 0.000 +ATOM 7 CA ILE 4 2.621 -7.655 -3.628 0.000 +ATOM 8 CB ILE 4 4.104 -7.924 -2.689 0.000 +ATOM 9 CA GLN 5 0.654 -9.117 -0.724 0.000 +ATOM 10 CB GLN 5 1.895 -8.992 1.137 0.000 +ATOM 11 CA TRP 6 -2.344 -6.928 -1.535 0.000 +ATOM 12 CB TRP 6 -3.565 -4.628 -1.611 0.000 +ATOM 13 CA LEU 7 -2.250 -7.908 -5.206 0.000 +ATOM 14 CB LEU 7 -2.466 -6.465 -6.483 0.000 +ATOM 15 CA LYS 8 -1.759 -11.572 -4.327 0.000 +ATOM 16 CB LYS 8 -0.734 -11.703 -2.005 0.000 +ATOM 17 CA ASP 9 -5.072 -11.689 -2.468 0.000 +ATOM 18 CB ASP 9 -6.064 -10.302 -2.364 0.000 +ATOM 19 CA GLY 10 -7.050 -12.440 -5.625 0.000 +ATOM 20 CA GLY 11 -4.458 -14.793 -7.104 0.000 +ATOM 21 CA PRO 12 -3.484 -18.340 -6.151 0.000 +ATOM 22 CB PRO 12 -2.470 -18.206 -7.025 0.000 +ATOM 23 CA SER 13 -2.262 -17.292 -2.709 0.000 +ATOM 24 CB SER 13 -1.946 -16.187 -2.674 0.000 +ATOM 25 CA SER 14 -5.740 -16.323 -1.523 0.000 +ATOM 26 CB SER 14 -6.086 -15.451 -2.188 0.000 +ATOM 27 CA GLY 15 -7.421 -19.287 -3.204 0.000 +ATOM 28 CA ARG 16 -5.441 -21.906 -1.291 0.000 +ATOM 29 CB ARG 16 -3.043 -21.042 0.329 0.000 +ATOM 30 CA PRO 17 -5.876 -22.367 2.456 0.000 +ATOM 31 CB PRO 17 -6.073 -23.629 2.037 0.000 +ATOM 32 CA PRO 18 -3.701 -20.237 4.731 0.000 +ATOM 33 CB PRO 18 -4.857 -20.016 5.380 0.000 +ATOM 34 CA PRO 19 -0.849 -21.936 6.581 0.000 +ATOM 35 CB PRO 19 -0.021 -21.223 5.796 0.000 +ATOM 36 CA SER 20 -1.557 -20.068 9.814 0.000 +ATOM 37 CB SER 20 -1.787 -18.945 9.724 0.000 TER CONECT 1 3 2 CONECT 3 5 4