X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40024.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40024.pdb;h=40359ca72c6fe826c80d7d66afe89361ae637a88;hp=6daeb66f02cd91a999e3d74be4694b71eb87d917;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@024.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@024.pdb index 6daeb66..40359ca 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@024.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@024.pdb @@ -1,42 +1,44 @@ -REMARK GM 24 e 1214083 m 4827 ENERGY -1.80432E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 24 e 1531742 m 6175 ENERGY -2.11759E+02 +HELIX 1 H1 TYR 3 ASP 9 1 6 +SHEET 1 B1 2 GLY 11 SER 13 0 +SHEET 2 B1 2 ARG 16 PRO 18 -1 N PRO 18 O GLY 11 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.371 0.285 1.558 0.000 -ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.973 -5.730 -0.002 0.000 -ATOM 5 CA TYR 3 1.517 -4.079 -2.827 0.000 -ATOM 6 CB TYR 3 0.632 -1.767 -2.626 0.000 -ATOM 7 CA ILE 4 4.113 -3.199 -5.458 0.000 -ATOM 8 CB ILE 4 4.395 -1.543 -6.035 0.000 -ATOM 9 CA GLN 5 6.620 -5.638 -3.973 0.000 -ATOM 10 CB GLN 5 7.413 -4.151 -2.497 0.000 -ATOM 11 CA TRP 6 3.908 -8.266 -3.552 0.000 -ATOM 12 CB TRP 6 3.363 -10.804 -3.338 0.000 -ATOM 13 CA LEU 7 2.490 -7.495 -6.993 0.000 -ATOM 14 CB LEU 7 0.842 -6.841 -6.207 0.000 -ATOM 15 CA LYS 8 5.930 -7.802 -8.577 0.000 -ATOM 16 CB LYS 8 6.404 -5.331 -8.933 0.000 -ATOM 17 CA ASP 9 6.691 -11.024 -6.711 0.000 -ATOM 18 CB ASP 9 6.781 -11.984 -5.301 0.000 -ATOM 19 CA GLY 10 4.293 -13.056 -8.848 0.000 -ATOM 20 CA GLY 11 1.286 -12.399 -6.620 0.000 -ATOM 21 CA PRO 12 -2.454 -12.078 -7.212 0.000 -ATOM 22 CB PRO 12 -2.479 -11.108 -6.280 0.000 -ATOM 23 CA SER 13 -1.928 -9.703 -10.132 0.000 -ATOM 24 CB SER 13 -1.036 -8.988 -10.003 0.000 -ATOM 25 CA SER 14 -0.167 -12.362 -12.198 0.000 -ATOM 26 CB SER 14 0.849 -12.692 -11.770 0.000 -ATOM 27 CA GLY 15 -2.161 -15.286 -10.813 0.000 -ATOM 28 CA ARG 16 0.777 -16.912 -9.034 0.000 -ATOM 29 CB ARG 16 2.697 -15.895 -6.937 0.000 -ATOM 30 CA PRO 17 0.852 -19.243 -6.034 0.000 -ATOM 31 CB PRO 17 1.627 -19.920 -6.900 0.000 -ATOM 32 CA PRO 18 1.298 -17.679 -2.599 0.000 -ATOM 33 CB PRO 18 0.292 -18.506 -2.264 0.000 -ATOM 34 CA PRO 19 4.657 -18.086 -0.870 0.000 -ATOM 35 CB PRO 19 4.844 -16.802 -1.225 0.000 -ATOM 36 CA SER 20 3.063 -18.729 2.519 0.000 -ATOM 37 CB SER 20 2.151 -18.073 2.765 0.000 +ATOM 2 CB ASN 1 4.291 1.401 0.795 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.377 -4.614 1.139 0.000 +ATOM 5 CA TYR 3 1.513 -4.118 -2.820 0.000 +ATOM 6 CB TYR 3 -0.457 -3.138 -3.972 0.000 +ATOM 7 CA ILE 4 2.670 -7.636 -3.672 0.000 +ATOM 8 CB ILE 4 4.195 -7.825 -2.781 0.000 +ATOM 9 CA GLN 5 0.681 -9.146 -0.807 0.000 +ATOM 10 CB GLN 5 0.980 -8.708 1.369 0.000 +ATOM 11 CA TRP 6 -2.314 -6.952 -1.615 0.000 +ATOM 12 CB TRP 6 -3.871 -4.875 -1.400 0.000 +ATOM 13 CA LEU 7 -2.264 -7.965 -5.278 0.000 +ATOM 14 CB LEU 7 -2.391 -6.510 -6.553 0.000 +ATOM 15 CA LYS 8 -1.940 -11.639 -4.364 0.000 +ATOM 16 CB LYS 8 0.101 -11.276 -2.894 0.000 +ATOM 17 CA ASP 9 -5.267 -11.625 -2.528 0.000 +ATOM 18 CB ASP 9 -6.746 -11.605 -1.671 0.000 +ATOM 19 CA GLY 10 -7.279 -10.860 -5.659 0.000 +ATOM 20 CA GLY 11 -10.505 -12.420 -6.923 0.000 +ATOM 21 CA PRO 12 -11.016 -15.881 -8.408 0.000 +ATOM 22 CB PRO 12 -12.284 -15.644 -8.027 0.000 +ATOM 23 CA SER 13 -8.299 -16.380 -11.017 0.000 +ATOM 24 CB SER 13 -8.642 -16.674 -12.074 0.000 +ATOM 25 CA SER 14 -8.129 -12.646 -11.704 0.000 +ATOM 26 CB SER 14 -8.799 -12.078 -10.961 0.000 +ATOM 27 CA GLY 15 -5.108 -12.251 -9.433 0.000 +ATOM 28 CA ARG 16 -5.071 -15.250 -7.100 0.000 +ATOM 29 CB ARG 16 -4.773 -14.849 -4.122 0.000 +ATOM 30 CA PRO 17 -7.952 -16.773 -5.146 0.000 +ATOM 31 CB PRO 17 -7.311 -17.904 -5.490 0.000 +ATOM 32 CA PRO 18 -9.522 -14.713 -2.366 0.000 +ATOM 33 CB PRO 18 -10.627 -14.896 -3.112 0.000 +ATOM 34 CA PRO 19 -9.064 -15.913 1.210 0.000 +ATOM 35 CB PRO 19 -7.973 -15.129 1.152 0.000 +ATOM 36 CA SER 20 -12.616 -14.983 2.189 0.000 +ATOM 37 CB SER 20 -12.999 -13.966 1.811 0.000 TER CONECT 1 3 2 CONECT 3 5 4