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=589093fb5e794896350907c4ec84f30d679c232b;hp=4f322a4e2c185f37ea78fe7d16e9b6808ad773b5;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@020.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@020.pdb index 4f322a4..589093f 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 1002528 m 3949 ENERGY -1.74018E+02 +HELIX 1 H1 TYR 3 GLY 10 1 7 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 4.248 1.446 0.738 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 TER CONECT 1 3 2 CONECT 3 5 4