X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40045.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40045.pdb;h=3f350c991eba67f20e75344980a11731478cd65a;hp=f24574b33b54de3b4469e5f43195543216303582;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@045.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@045.pdb index f24574b..3f350c9 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@045.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@045.pdb @@ -1,44 +1,44 @@ -REMARK GM 45 e 5718925 m 24177 ENERGY -1.85199E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 45 e 5237732 m 22959 ENERGY -2.13559E+02 +HELIX 1 H1 TYR 3 GLY 10 1 7 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 5.353 0.502 0.416 0.000 -ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.061 -5.730 -0.056 0.000 -ATOM 5 CA TYR 3 1.528 -4.079 -2.835 0.000 -ATOM 6 CB TYR 3 0.593 -1.784 -2.667 0.000 -ATOM 7 CA ILE 4 4.128 -3.155 -5.447 0.000 -ATOM 8 CB ILE 4 4.351 -1.506 -6.069 0.000 -ATOM 9 CA GLN 5 6.609 -5.665 -4.039 0.000 -ATOM 10 CB GLN 5 7.539 -4.291 -2.534 0.000 -ATOM 11 CA TRP 6 3.860 -8.258 -3.641 0.000 -ATOM 12 CB TRP 6 4.731 -10.704 -3.427 0.000 -ATOM 13 CA LEU 7 2.458 -7.477 -7.086 0.000 -ATOM 14 CB LEU 7 1.010 -6.307 -6.544 0.000 -ATOM 15 CA LYS 8 5.946 -7.460 -8.595 0.000 -ATOM 16 CB LYS 8 6.764 -5.055 -8.565 0.000 -ATOM 17 CA ASP 9 6.714 -10.909 -7.198 0.000 -ATOM 18 CB ASP 9 7.817 -10.766 -5.900 0.000 -ATOM 19 CA GLY 10 3.571 -12.458 -8.670 0.000 -ATOM 20 CA GLY 11 3.090 -14.552 -11.804 0.000 -ATOM 21 CA PRO 12 5.592 -14.885 -14.644 0.000 -ATOM 22 CB PRO 12 4.745 -15.365 -15.571 0.000 -ATOM 23 CA SER 13 5.840 -11.633 -16.595 0.000 -ATOM 24 CB SER 13 6.108 -11.719 -17.710 0.000 -ATOM 25 CA SER 14 2.060 -11.589 -16.978 0.000 -ATOM 26 CB SER 14 1.538 -12.608 -16.868 0.000 -ATOM 27 CA GLY 15 1.660 -10.411 -13.387 0.000 -ATOM 28 CA ARG 16 5.281 -10.083 -12.281 0.000 -ATOM 29 CB ARG 16 3.576 -7.803 -11.273 0.000 -ATOM 30 CA PRO 17 7.813 -12.802 -11.485 0.000 -ATOM 31 CB PRO 17 8.450 -11.781 -10.885 0.000 -ATOM 32 CA PRO 18 6.819 -15.787 -9.354 0.000 -ATOM 33 CB PRO 18 6.621 -16.340 -10.564 0.000 -ATOM 34 CA PRO 19 9.253 -17.008 -6.704 0.000 -ATOM 35 CB PRO 19 8.734 -16.069 -5.893 0.000 -ATOM 36 CA SER 20 9.857 -20.310 -8.486 0.000 -ATOM 37 CB SER 20 8.939 -20.755 -9.016 0.000 +ATOM 2 CB ASN 1 4.378 0.213 1.567 0.000 +ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.299 -4.666 1.190 0.000 +ATOM 5 CA TYR 3 1.572 -4.116 -2.870 0.000 +ATOM 6 CB TYR 3 -0.325 -3.078 -4.093 0.000 +ATOM 7 CA ILE 4 2.693 -7.665 -3.640 0.000 +ATOM 8 CB ILE 4 4.166 -7.932 -2.685 0.000 +ATOM 9 CA GLN 5 0.687 -9.085 -0.742 0.000 +ATOM 10 CB GLN 5 2.113 -9.564 0.919 0.000 +ATOM 11 CA TRP 6 -2.280 -6.871 -1.596 0.000 +ATOM 12 CB TRP 6 -3.351 -4.499 -1.707 0.000 +ATOM 13 CA LEU 7 -2.155 -7.881 -5.258 0.000 +ATOM 14 CB LEU 7 -2.395 -6.457 -6.551 0.000 +ATOM 15 CA LYS 8 -1.529 -11.514 -4.338 0.000 +ATOM 16 CB LYS 8 -1.102 -11.756 -1.845 0.000 +ATOM 17 CA ASP 9 -4.743 -11.685 -2.317 0.000 +ATOM 18 CB ASP 9 -6.187 -11.671 -1.403 0.000 +ATOM 19 CA GLY 10 -6.949 -11.694 -5.412 0.000 +ATOM 20 CA GLY 11 -8.740 -14.625 -7.038 0.000 +ATOM 21 CA PRO 12 -7.938 -18.298 -6.482 0.000 +ATOM 22 CB PRO 12 -8.623 -18.777 -7.536 0.000 +ATOM 23 CA SER 13 -4.619 -19.212 -8.091 0.000 +ATOM 24 CB SER 13 -4.524 -20.283 -8.500 0.000 +ATOM 25 CA SER 14 -5.788 -17.670 -11.361 0.000 +ATOM 26 CB SER 14 -6.928 -17.535 -11.427 0.000 +ATOM 27 CA GLY 15 -5.122 -14.180 -10.012 0.000 +ATOM 28 CA ARG 16 -3.772 -14.880 -6.529 0.000 +ATOM 29 CB ARG 16 -1.350 -14.086 -8.148 0.000 +ATOM 30 CA PRO 17 -5.572 -16.200 -3.453 0.000 +ATOM 31 CB PRO 17 -4.583 -15.575 -2.790 0.000 +ATOM 32 CA PRO 18 -8.956 -14.837 -2.392 0.000 +ATOM 33 CB PRO 18 -9.459 -15.777 -3.212 0.000 +ATOM 34 CA PRO 19 -10.052 -15.146 1.233 0.000 +ATOM 35 CB PRO 19 -8.966 -14.412 1.537 0.000 +ATOM 36 CA SER 20 -13.627 -16.030 0.297 0.000 +ATOM 37 CB SER 20 -14.098 -15.426 -0.561 0.000 TER CONECT 1 3 2 CONECT 3 5 4