X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40008.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40008.pdb;h=3fe2b1afd610d6b5b2c616278a81dc4f1fe1085b;hp=b9644ae403fb10de1428237ea7dd724feb31db7a;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@008.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@008.pdb index b9644ae..3fe2b1a 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@008.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@008.pdb @@ -1,41 +1,43 @@ -REMARK GM 8 e 83282 m 243 ENERGY -1.35492E+02 +REMARK GM 8 e 137870 m 423 ENERGY -1.72909E+02 +SHEET 1 B1 2 ASN 1 ILE 4 0 +SHEET 2 B1 2 LEU 7 GLY 10 -1 N GLY 10 O ASN 1 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 5.359 0.461 0.438 0.000 -ATOM 3 CA LEU 2 4.043 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 5.451 -4.545 1.099 0.000 -ATOM 5 CA TYR 3 1.486 -4.125 -2.792 0.000 -ATOM 6 CB TYR 3 -0.869 -4.364 -2.037 0.000 -ATOM 7 CA ILE 4 3.084 -4.155 -6.239 0.000 -ATOM 8 CB ILE 4 4.291 -2.861 -6.396 0.000 -ATOM 9 CA GLN 5 2.479 -6.665 -9.027 0.000 -ATOM 10 CB GLN 5 2.532 -5.384 -10.864 0.000 -ATOM 11 CA TRP 6 5.271 -8.903 -7.747 0.000 -ATOM 12 CB TRP 6 7.660 -9.637 -8.480 0.000 -ATOM 13 CA LEU 7 3.221 -9.994 -4.739 0.000 -ATOM 14 CB LEU 7 3.314 -8.475 -3.537 0.000 -ATOM 15 CA LYS 8 0.629 -11.634 -6.983 0.000 -ATOM 16 CB LYS 8 0.119 -9.174 -7.361 0.000 -ATOM 17 CA ASP 9 3.173 -14.139 -8.285 0.000 -ATOM 18 CB ASP 9 4.457 -13.173 -8.868 0.000 -ATOM 19 CA GLY 10 2.268 -16.716 -5.644 0.000 -ATOM 20 CA GLY 11 -1.464 -16.008 -5.741 0.000 -ATOM 21 CA PRO 12 -4.010 -16.756 -8.461 0.000 -ATOM 22 CB PRO 12 -4.849 -15.830 -7.963 0.000 -ATOM 23 CA SER 13 -2.013 -14.871 -11.088 0.000 -ATOM 24 CB SER 13 -1.368 -14.003 -10.698 0.000 -ATOM 25 CA SER 14 0.720 -17.511 -11.155 0.000 -ATOM 26 CB SER 14 1.377 -17.518 -10.211 0.000 -ATOM 27 CA GLY 15 -1.558 -20.350 -10.063 0.000 -ATOM 28 CA ARG 16 0.197 -20.970 -6.751 0.000 -ATOM 29 CB ARG 16 3.077 -20.222 -6.233 0.000 -ATOM 30 CA PRO 17 -1.415 -22.022 -3.474 0.000 -ATOM 31 CB PRO 17 -0.230 -22.653 -3.400 0.000 -ATOM 32 CA PRO 18 -3.044 -19.327 -1.347 0.000 -ATOM 33 CB PRO 18 -3.478 -18.776 -2.494 0.000 -ATOM 34 CA PRO 19 -2.896 -21.437 1.810 0.000 -ATOM 35 CB PRO 19 -2.152 -22.339 1.144 0.000 -ATOM 36 CA SER 20 -0.398 -19.122 3.495 0.000 -ATOM 37 CB SER 20 0.669 -19.148 3.065 0.000 +ATOM 2 CB ASN 1 5.220 0.872 0.244 0.000 +ATOM 3 CA LEU 2 5.587 -3.354 0.000 0.000 +ATOM 4 CB LEU 2 6.628 -4.606 -1.052 0.000 +ATOM 5 CA TYR 3 6.899 -4.980 3.173 0.000 +ATOM 6 CB TYR 3 5.474 -4.351 5.108 0.000 +ATOM 7 CA ILE 4 10.066 -7.079 3.097 0.000 +ATOM 8 CB ILE 4 10.969 -6.781 1.597 0.000 +ATOM 9 CA GLN 5 10.622 -9.351 6.093 0.000 +ATOM 10 CB GLN 5 9.931 -10.498 7.888 0.000 +ATOM 11 CA TRP 6 9.256 -12.313 4.143 0.000 +ATOM 12 CB TRP 6 10.250 -14.354 2.866 0.000 +ATOM 13 CA LEU 7 7.795 -10.128 1.398 0.000 +ATOM 14 CB LEU 7 8.537 -10.169 -0.392 0.000 +ATOM 15 CA LYS 8 4.769 -8.113 2.503 0.000 +ATOM 16 CB LYS 8 5.810 -8.490 4.790 0.000 +ATOM 17 CA ASP 9 2.340 -6.105 0.379 0.000 +ATOM 18 CB ASP 9 0.868 -6.972 0.417 0.000 +ATOM 19 CA GLY 10 0.087 -3.743 2.324 0.000 +ATOM 20 CA GLY 11 -1.902 -6.577 3.892 0.000 +ATOM 21 CA PRO 12 -0.051 -9.673 5.086 0.000 +ATOM 22 CB PRO 12 -1.128 -9.807 5.881 0.000 +ATOM 23 CA SER 13 0.661 -12.560 2.719 0.000 +ATOM 24 CB SER 13 -0.217 -13.278 2.526 0.000 +ATOM 25 CA SER 14 -0.087 -10.472 -0.366 0.000 +ATOM 26 CB SER 14 -0.498 -11.073 -1.256 0.000 +ATOM 27 CA GLY 15 -3.450 -9.409 1.051 0.000 +ATOM 28 CA ARG 16 -4.788 -10.928 4.267 0.000 +ATOM 29 CB ARG 16 -5.322 -7.988 4.700 0.000 +ATOM 30 CA PRO 17 -3.580 -14.280 5.587 0.000 +ATOM 31 CB PRO 17 -3.945 -13.659 6.723 0.000 +ATOM 32 CA PRO 18 -4.800 -17.418 3.826 0.000 +ATOM 33 CB PRO 18 -3.480 -17.649 3.710 0.000 +ATOM 34 CA PRO 19 -7.203 -19.693 5.695 0.000 +ATOM 35 CB PRO 19 -8.050 -19.158 4.798 0.000 +ATOM 36 CA SER 20 -6.026 -23.207 6.535 0.000 +ATOM 37 CB SER 20 -5.640 -23.397 7.601 0.000 TER CONECT 1 3 2 CONECT 3 5 4