X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40020.pdb;h=6f427cbdb9a4667ce14ee90e65141529617210ff;hb=7bb45761e592e3631013f7f09a37c57068707c48;hp=4f322a4e2c185f37ea78fe7d16e9b6808ad773b5;hpb=5ea13d68ca6fd3bf714767029b01e1ae988289d2;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@020.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@020.pdb index 4f322a4..6f427cb 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@020.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@020.pdb @@ -1,43 +1,42 @@ -REMARK GM 20 e 630115 m 2330 ENERGY -1.77278E+02 -SHEET 1 B1 2 ASN 1 TYR 3 0 -SHEET 2 B1 2 TRP 6 LYS 8 -1 N LYS 8 O ASN 1 +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 4.244 1.470 0.691 0.000 -ATOM 3 CA LEU 2 4.040 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.234 -5.689 0.354 0.000 -ATOM 5 CA TYR 3 1.502 -4.124 -2.809 0.000 -ATOM 6 CB TYR 3 2.101 -3.253 -5.057 0.000 -ATOM 7 CA ILE 4 2.774 -7.546 -3.865 0.000 -ATOM 8 CB ILE 4 4.061 -7.784 -5.065 0.000 -ATOM 9 CA GLN 5 0.620 -9.342 -1.301 0.000 -ATOM 10 CB GLN 5 0.899 -9.097 0.908 0.000 -ATOM 11 CA TRP 6 -1.151 -6.094 -0.432 0.000 -ATOM 12 CB TRP 6 -2.106 -5.586 -2.802 0.000 -ATOM 13 CA LEU 7 0.570 -4.649 2.632 0.000 -ATOM 14 CB LEU 7 1.762 -4.451 4.149 0.000 -ATOM 15 CA LYS 8 -1.103 -1.271 2.149 0.000 -ATOM 16 CB LYS 8 0.205 -0.869 0.008 0.000 -ATOM 17 CA ASP 9 -4.448 -2.468 3.499 0.000 -ATOM 18 CB ASP 9 -4.219 -4.159 3.582 0.000 -ATOM 19 CA GLY 10 -3.354 -2.069 7.116 0.000 -ATOM 20 CA GLY 11 -2.323 -5.706 7.502 0.000 -ATOM 21 CA PRO 12 -1.230 -8.055 4.722 0.000 -ATOM 22 CB PRO 12 -0.900 -8.795 5.796 0.000 -ATOM 23 CA SER 13 -3.572 -8.305 1.740 0.000 -ATOM 24 CB SER 13 -4.054 -7.471 1.111 0.000 -ATOM 25 CA SER 14 -3.544 -10.817 -1.110 0.000 -ATOM 26 CB SER 14 -4.258 -11.701 -0.938 0.000 -ATOM 27 CA GLY 15 -4.863 -9.874 -4.547 0.000 -ATOM 28 CA ARG 16 -8.512 -9.321 -5.449 0.000 -ATOM 29 CB ARG 16 -6.998 -7.161 -6.919 0.000 -ATOM 30 CA PRO 17 -11.536 -10.885 -3.760 0.000 -ATOM 31 CB PRO 17 -12.057 -9.715 -4.169 0.000 -ATOM 32 CA PRO 18 -12.443 -14.458 -4.683 0.000 -ATOM 33 CB PRO 18 -12.314 -14.623 -3.354 0.000 -ATOM 34 CA PRO 19 -15.554 -15.005 -6.795 0.000 -ATOM 35 CB PRO 19 -14.772 -15.549 -7.745 0.000 -ATOM 36 CA SER 20 -16.800 -17.836 -4.587 0.000 -ATOM 37 CB SER 20 -15.991 -18.564 -4.214 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 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