X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40037.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40037.pdb;h=d5d6c1ef520a45922a10b0366e5c5ed269ef4b76;hp=451b27b5c14c766e69dabb13b2659e80325054ad;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@037.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@037.pdb index 451b27b..d5d6c1e 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@037.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@037.pdb @@ -1,44 +1,44 @@ -REMARK GM 37 e 3186885 m 13179 ENERGY -1.84227E+02 +REMARK GM 37 e 3854335 m 16605 ENERGY -2.13252E+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 4.372 0.276 1.560 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 3.970 -5.718 0.214 0.000 -ATOM 5 CA TYR 3 1.537 -4.083 -2.843 0.000 -ATOM 6 CB TYR 3 0.568 -1.796 -2.794 0.000 -ATOM 7 CA ILE 4 4.178 -3.311 -5.464 0.000 -ATOM 8 CB ILE 4 4.430 -1.699 -6.167 0.000 -ATOM 9 CA GLN 5 6.600 -5.800 -3.922 0.000 -ATOM 10 CB GLN 5 7.469 -4.423 -2.384 0.000 -ATOM 11 CA TRP 6 3.798 -8.319 -3.433 0.000 -ATOM 12 CB TRP 6 3.710 -10.876 -3.926 0.000 -ATOM 13 CA LEU 7 2.480 -7.713 -6.946 0.000 -ATOM 14 CB LEU 7 1.051 -6.485 -6.490 0.000 -ATOM 15 CA LYS 8 5.997 -7.847 -8.379 0.000 -ATOM 16 CB LYS 8 6.808 -5.442 -8.485 0.000 -ATOM 17 CA ASP 9 6.682 -11.212 -6.752 0.000 -ATOM 18 CB ASP 9 7.456 -11.084 -5.233 0.000 -ATOM 19 CA GLY 10 3.492 -12.777 -8.099 0.000 -ATOM 20 CA GLY 11 2.924 -15.111 -11.043 0.000 -ATOM 21 CA PRO 12 5.343 -15.699 -13.914 0.000 -ATOM 22 CB PRO 12 4.460 -16.215 -14.787 0.000 -ATOM 23 CA SER 13 5.626 -12.598 -16.092 0.000 -ATOM 24 CB SER 13 5.856 -12.767 -17.206 0.000 -ATOM 25 CA SER 14 1.839 -12.454 -16.366 0.000 -ATOM 26 CB SER 14 1.291 -13.443 -16.156 0.000 -ATOM 27 CA GLY 15 1.589 -10.973 -12.876 0.000 -ATOM 28 CA ARG 16 5.241 -10.722 -11.856 0.000 -ATOM 29 CB ARG 16 3.645 -8.290 -11.043 0.000 -ATOM 30 CA PRO 17 7.708 -13.471 -10.965 0.000 -ATOM 31 CB PRO 17 8.409 -12.430 -10.482 0.000 -ATOM 32 CA PRO 18 6.669 -16.250 -8.590 0.000 -ATOM 33 CB PRO 18 6.551 -16.892 -9.766 0.000 -ATOM 34 CA PRO 19 8.612 -16.679 -5.353 0.000 -ATOM 35 CB PRO 19 7.642 -15.950 -4.772 0.000 -ATOM 36 CA SER 20 8.578 -20.470 -5.608 0.000 -ATOM 37 CB SER 20 7.586 -20.932 -5.963 0.000 +ATOM 4 CB LEU 2 5.299 -4.664 1.191 0.000 +ATOM 5 CA TYR 3 1.576 -4.116 -2.874 0.000 +ATOM 6 CB TYR 3 -0.321 -3.080 -4.098 0.000 +ATOM 7 CA ILE 4 2.701 -7.662 -3.646 0.000 +ATOM 8 CB ILE 4 4.173 -7.927 -2.688 0.000 +ATOM 9 CA GLN 5 0.688 -9.088 -0.755 0.000 +ATOM 10 CB GLN 5 2.111 -9.549 0.912 0.000 +ATOM 11 CA TRP 6 -2.278 -6.875 -1.616 0.000 +ATOM 12 CB TRP 6 -3.366 -4.510 -1.727 0.000 +ATOM 13 CA LEU 7 -2.144 -7.881 -5.278 0.000 +ATOM 14 CB LEU 7 -2.377 -6.456 -6.571 0.000 +ATOM 15 CA LYS 8 -1.528 -11.517 -4.359 0.000 +ATOM 16 CB LYS 8 -1.060 -11.752 -1.873 0.000 +ATOM 17 CA ASP 9 -4.755 -11.689 -2.361 0.000 +ATOM 18 CB ASP 9 -6.173 -11.732 -1.408 0.000 +ATOM 19 CA GLY 10 -6.934 -11.747 -5.473 0.000 +ATOM 20 CA GLY 11 -8.682 -14.703 -7.099 0.000 +ATOM 21 CA PRO 12 -7.844 -18.365 -6.527 0.000 +ATOM 22 CB PRO 12 -8.995 -18.546 -7.198 0.000 +ATOM 23 CA SER 13 -4.457 -19.356 -7.937 0.000 +ATOM 24 CB SER 13 -4.348 -20.444 -8.294 0.000 +ATOM 25 CA SER 14 -5.485 -17.951 -11.315 0.000 +ATOM 26 CB SER 14 -6.624 -17.861 -11.448 0.000 +ATOM 27 CA GLY 15 -5.009 -14.402 -10.043 0.000 +ATOM 28 CA ARG 16 -3.739 -14.948 -6.504 0.000 +ATOM 29 CB ARG 16 -1.305 -14.117 -8.085 0.000 +ATOM 30 CA PRO 17 -5.554 -16.213 -3.413 0.000 +ATOM 31 CB PRO 17 -4.547 -15.586 -2.778 0.000 +ATOM 32 CA PRO 18 -8.975 -14.843 -2.487 0.000 +ATOM 33 CB PRO 18 -9.440 -15.955 -3.085 0.000 +ATOM 34 CA PRO 19 -9.856 -14.423 1.185 0.000 +ATOM 35 CB PRO 19 -10.273 -13.205 0.797 0.000 +ATOM 36 CA SER 20 -12.514 -17.136 1.068 0.000 +ATOM 37 CB SER 20 -13.155 -17.179 0.115 0.000 TER CONECT 1 3 2 CONECT 3 5 4