X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40019.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40019.pdb;h=822d69e416cf11462e7e57bea9b7f6c5eaca88c6;hp=59a66ac85fdac33a027853b12289a790600ab0d4;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@019.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@019.pdb index 59a66ac..822d69e 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@019.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@019.pdb @@ -1,42 +1,42 @@ -REMARK GM 19 e 830945 m 3274 ENERGY -1.74018E+02 -HELIX 1 H1 TYR 3 GLY 10 1 7 +REMARK GM 19 e 959506 m 3752 ENERGY -2.07784E+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 4.252 1.438 0.750 0.000 ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.115 -5.627 0.622 0.000 -ATOM 5 CA TYR 3 1.466 -4.115 -2.777 0.000 -ATOM 6 CB TYR 3 2.953 -2.819 -4.287 0.000 -ATOM 7 CA ILE 4 2.533 -7.671 -3.587 0.000 -ATOM 8 CB ILE 4 4.076 -8.002 -4.402 0.000 -ATOM 9 CA GLN 5 1.130 -8.976 -0.305 0.000 -ATOM 10 CB GLN 5 0.447 -8.535 1.782 0.000 -ATOM 11 CA TRP 6 -1.989 -6.843 -0.704 0.000 -ATOM 12 CB TRP 6 -4.428 -6.528 0.157 0.000 -ATOM 13 CA LEU 7 -2.424 -7.921 -4.321 0.000 -ATOM 14 CB LEU 7 -1.642 -6.332 -5.111 0.000 -ATOM 15 CA LYS 8 -1.775 -11.555 -3.420 0.000 -ATOM 16 CB LYS 8 0.713 -11.915 -3.793 0.000 -ATOM 17 CA ASP 9 -4.512 -11.511 -0.784 0.000 -ATOM 18 CB ASP 9 -3.897 -10.622 0.540 0.000 -ATOM 19 CA GLY 10 -7.278 -11.752 -3.378 0.000 -ATOM 20 CA GLY 11 -6.123 -15.058 -4.852 0.000 -ATOM 21 CA PRO 12 -7.023 -18.638 -3.947 0.000 -ATOM 22 CB PRO 12 -6.547 -18.925 -5.171 0.000 -ATOM 23 CA SER 13 -5.750 -20.860 -1.139 0.000 -ATOM 24 CB SER 13 -4.890 -20.400 -0.529 0.000 -ATOM 25 CA SER 14 -8.802 -20.165 1.015 0.000 -ATOM 26 CB SER 14 -8.610 -19.938 2.126 0.000 -ATOM 27 CA GLY 15 -8.941 -16.581 -0.240 0.000 -ATOM 28 CA ARG 16 -5.188 -16.064 0.058 0.000 -ATOM 29 CB ARG 16 -2.832 -17.162 1.596 0.000 -ATOM 30 CA PRO 17 -2.401 -17.402 -2.152 0.000 -ATOM 31 CB PRO 17 -2.565 -16.173 -2.672 0.000 -ATOM 32 CA PRO 18 0.014 -19.907 -0.624 0.000 -ATOM 33 CB PRO 18 -0.337 -20.625 -1.705 0.000 -ATOM 34 CA PRO 19 3.519 -18.710 0.225 0.000 -ATOM 35 CB PRO 19 3.195 -18.876 1.520 0.000 -ATOM 36 CA SER 20 5.145 -21.878 -1.103 0.000 -ATOM 37 CB SER 20 4.599 -22.857 -0.848 0.000 +ATOM 4 CB LEU 2 4.514 -5.510 0.765 0.000 +ATOM 5 CA TYR 3 1.491 -4.122 -2.800 0.000 +ATOM 6 CB TYR 3 -0.162 -2.490 -3.680 0.000 +ATOM 7 CA ILE 4 2.335 -7.767 -3.466 0.000 +ATOM 8 CB ILE 4 3.668 -8.715 -2.774 0.000 +ATOM 9 CA GLN 5 0.501 -8.922 -0.345 0.000 +ATOM 10 CB GLN 5 0.093 -8.472 1.811 0.000 +ATOM 11 CA TRP 6 -2.392 -6.562 -1.054 0.000 +ATOM 12 CB TRP 6 -3.539 -4.236 -0.813 0.000 +ATOM 13 CA LEU 7 -2.533 -7.573 -4.715 0.000 +ATOM 14 CB LEU 7 -2.466 -5.969 -5.803 0.000 +ATOM 15 CA LYS 8 -2.214 -11.252 -3.821 0.000 +ATOM 16 CB LYS 8 -0.418 -11.282 -2.024 0.000 +ATOM 17 CA ASP 9 -5.371 -11.144 -1.709 0.000 +ATOM 18 CB ASP 9 -6.279 -9.699 -1.615 0.000 +ATOM 19 CA GLY 10 -7.620 -11.964 -4.660 0.000 +ATOM 20 CA GLY 11 -5.205 -14.418 -6.268 0.000 +ATOM 21 CA PRO 12 -4.180 -17.937 -5.265 0.000 +ATOM 22 CB PRO 12 -3.247 -17.849 -6.230 0.000 +ATOM 23 CA SER 13 -2.634 -16.770 -1.995 0.000 +ATOM 24 CB SER 13 -2.273 -15.679 -2.042 0.000 +ATOM 25 CA SER 14 -5.980 -15.721 -0.530 0.000 +ATOM 26 CB SER 14 -6.382 -14.880 -1.202 0.000 +ATOM 27 CA GLY 15 -7.832 -18.726 -1.937 0.000 +ATOM 28 CA ARG 16 -5.704 -21.294 -0.116 0.000 +ATOM 29 CB ARG 16 -3.163 -20.389 1.243 0.000 +ATOM 30 CA PRO 17 -5.793 -21.611 3.670 0.000 +ATOM 31 CB PRO 17 -6.034 -22.887 3.319 0.000 +ATOM 32 CA PRO 18 -3.407 -19.416 5.653 0.000 +ATOM 33 CB PRO 18 -4.498 -19.161 6.397 0.000 +ATOM 34 CA PRO 19 -0.405 -21.068 7.296 0.000 +ATOM 35 CB PRO 19 0.350 -20.391 6.412 0.000 +ATOM 36 CA SER 20 -0.802 -19.073 10.506 0.000 +ATOM 37 CB SER 20 -1.033 -17.952 10.395 0.000 TER CONECT 1 3 2 CONECT 3 5 4