X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40023.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40023.pdb;h=58423e90ae722a4743c8ea2464b9d997097f617a;hp=3acfe0afa5d200c609c701b39ab093c142ed00af;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@023.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@023.pdb index 3acfe0a..58423e9 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@023.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@023.pdb @@ -1,42 +1,43 @@ -REMARK GM 23 e 1213527 m 4823 ENERGY -1.77735E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 23 e 1420561 m 5690 ENERGY -2.11460E+02 +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 2 CB ASN 1 4.380 0.217 1.566 0.000 ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.967 -5.730 0.003 0.000 -ATOM 5 CA TYR 3 1.507 -4.080 -2.817 0.000 -ATOM 6 CB TYR 3 0.632 -1.763 -2.622 0.000 -ATOM 7 CA ILE 4 4.093 -3.201 -5.459 0.000 -ATOM 8 CB ILE 4 4.368 -1.546 -6.042 0.000 -ATOM 9 CA GLN 5 6.609 -5.634 -3.978 0.000 -ATOM 10 CB GLN 5 7.400 -4.145 -2.503 0.000 -ATOM 11 CA TRP 6 3.903 -8.267 -3.549 0.000 -ATOM 12 CB TRP 6 3.303 -10.791 -3.311 0.000 -ATOM 13 CA LEU 7 2.469 -7.497 -6.983 0.000 -ATOM 14 CB LEU 7 0.824 -6.834 -6.200 0.000 -ATOM 15 CA LYS 8 5.903 -7.801 -8.582 0.000 -ATOM 16 CB LYS 8 6.378 -5.331 -8.942 0.000 -ATOM 17 CA ASP 9 6.683 -11.008 -6.699 0.000 -ATOM 18 CB ASP 9 6.770 -11.941 -5.270 0.000 -ATOM 19 CA GLY 10 4.288 -13.064 -8.815 0.000 -ATOM 20 CA GLY 11 1.281 -12.393 -6.591 0.000 -ATOM 21 CA PRO 12 -2.461 -12.078 -7.172 0.000 -ATOM 22 CB PRO 12 -2.482 -11.099 -6.250 0.000 -ATOM 23 CA SER 13 -1.942 -9.736 -10.119 0.000 -ATOM 24 CB SER 13 -1.053 -9.017 -9.995 0.000 -ATOM 25 CA SER 14 -0.169 -12.414 -12.151 0.000 -ATOM 26 CB SER 14 0.868 -12.737 -11.773 0.000 -ATOM 27 CA GLY 15 -2.249 -15.220 -10.654 0.000 -ATOM 28 CA ARG 16 -5.583 -13.623 -11.535 0.000 -ATOM 29 CB ARG 16 -5.194 -10.773 -12.453 0.000 -ATOM 30 CA PRO 17 -6.376 -13.282 -15.235 0.000 -ATOM 31 CB PRO 17 -7.620 -13.374 -14.733 0.000 -ATOM 32 CA PRO 18 -4.658 -10.486 -17.151 0.000 -ATOM 33 CB PRO 18 -4.142 -11.537 -17.813 0.000 -ATOM 34 CA PRO 19 -6.768 -7.508 -18.211 0.000 -ATOM 35 CB PRO 19 -6.100 -6.792 -17.288 0.000 -ATOM 36 CA SER 20 -5.144 -7.319 -21.641 0.000 -ATOM 37 CB SER 20 -4.007 -7.488 -21.658 0.000 +ATOM 4 CB LEU 2 5.356 -4.593 1.179 0.000 +ATOM 5 CA TYR 3 1.592 -4.114 -2.888 0.000 +ATOM 6 CB TYR 3 -0.343 -3.131 -4.095 0.000 +ATOM 7 CA ILE 4 2.740 -7.648 -3.683 0.000 +ATOM 8 CB ILE 4 4.219 -7.864 -2.724 0.000 +ATOM 9 CA GLN 5 0.625 -9.123 -0.892 0.000 +ATOM 10 CB GLN 5 2.034 -9.204 0.847 0.000 +ATOM 11 CA TRP 6 -2.308 -6.889 -1.815 0.000 +ATOM 12 CB TRP 6 -3.844 -4.797 -2.037 0.000 +ATOM 13 CA LEU 7 -2.092 -7.878 -5.478 0.000 +ATOM 14 CB LEU 7 -2.213 -6.445 -6.779 0.000 +ATOM 15 CA LYS 8 -1.699 -11.548 -4.576 0.000 +ATOM 16 CB LYS 8 -1.119 -11.437 -2.105 0.000 +ATOM 17 CA ASP 9 -5.149 -11.670 -2.988 0.000 +ATOM 18 CB ASP 9 -6.675 -11.703 -2.221 0.000 +ATOM 19 CA GLY 10 -6.945 -10.729 -6.201 0.000 +ATOM 20 CA GLY 11 -10.074 -12.182 -7.795 0.000 +ATOM 21 CA PRO 12 -10.486 -15.599 -9.406 0.000 +ATOM 22 CB PRO 12 -11.781 -15.330 -9.162 0.000 +ATOM 23 CA SER 13 -7.621 -16.038 -11.863 0.000 +ATOM 24 CB SER 13 -7.901 -16.331 -12.940 0.000 +ATOM 25 CA SER 14 -7.482 -12.297 -12.512 0.000 +ATOM 26 CB SER 14 -8.218 -11.767 -11.805 0.000 +ATOM 27 CA GLY 15 -4.643 -11.860 -10.024 0.000 +ATOM 28 CA ARG 16 -4.710 -14.908 -7.755 0.000 +ATOM 29 CB ARG 16 -4.343 -14.656 -4.768 0.000 +ATOM 30 CA PRO 17 -7.642 -16.558 -5.989 0.000 +ATOM 31 CB PRO 17 -6.848 -17.632 -6.147 0.000 +ATOM 32 CA PRO 18 -9.565 -14.560 -3.390 0.000 +ATOM 33 CB PRO 18 -10.589 -14.826 -4.221 0.000 +ATOM 34 CA PRO 19 -9.284 -15.638 0.243 0.000 +ATOM 35 CB PRO 19 -7.992 -15.278 0.135 0.000 +ATOM 36 CA SER 20 -13.003 -15.190 0.884 0.000 +ATOM 37 CB SER 20 -13.489 -14.248 0.439 0.000 TER CONECT 1 3 2 CONECT 3 5 4