X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40010.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40010.pdb;h=0ec593586a09a9a2cfd406b38425aa830e79c9ea;hp=00d706a6cb1696c2a864c01c52aa3ea43f897e02;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@010.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@010.pdb index 00d706a..0ec5935 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@010.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@010.pdb @@ -1,41 +1,42 @@ -REMARK GM 10 e 93224 m 282 ENERGY -1.46430E+02 +REMARK GM 10 e 242290 m 841 ENERGY -1.78222E+02 +HELIX 1 H1 TYR 3 ASP 9 1 6 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.299 1.462 0.671 0.000 -ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 2.356 -4.701 0.302 0.000 -ATOM 5 CA TYR 3 5.999 -5.539 -2.749 0.000 -ATOM 6 CB TYR 3 8.438 -5.541 -3.218 0.000 -ATOM 7 CA ILE 4 2.872 -7.069 -4.273 0.000 -ATOM 8 CB ILE 4 2.490 -8.793 -4.084 0.000 -ATOM 9 CA GLN 5 1.277 -3.654 -4.756 0.000 -ATOM 10 CB GLN 5 1.347 -2.075 -3.169 0.000 -ATOM 11 CA TRP 6 4.427 -2.341 -6.428 0.000 -ATOM 12 CB TRP 6 5.326 -1.849 -4.034 0.000 -ATOM 13 CA LEU 7 4.626 -5.323 -8.776 0.000 -ATOM 14 CB LEU 7 5.759 -6.426 -7.652 0.000 -ATOM 15 CA LYS 8 1.235 -4.537 -10.300 0.000 -ATOM 16 CB LYS 8 0.201 -5.495 -8.185 0.000 -ATOM 17 CA ASP 9 0.945 -1.652 -12.755 0.000 -ATOM 18 CB ASP 9 -0.432 -1.932 -13.727 0.000 -ATOM 19 CA GLY 10 -0.323 1.750 -11.632 0.000 -ATOM 20 CA GLY 11 -3.965 2.530 -10.882 0.000 -ATOM 21 CA PRO 12 -5.770 5.795 -10.156 0.000 -ATOM 22 CB PRO 12 -6.864 5.037 -10.350 0.000 -ATOM 23 CA SER 13 -5.479 7.930 -7.026 0.000 -ATOM 24 CB SER 13 -4.780 7.480 -6.232 0.000 -ATOM 25 CA SER 14 -3.163 10.413 -8.731 0.000 -ATOM 26 CB SER 14 -2.231 10.726 -8.134 0.000 -ATOM 27 CA GLY 15 -1.544 7.612 -10.723 0.000 -ATOM 28 CA ARG 16 -1.203 5.318 -7.713 0.000 -ATOM 29 CB ARG 16 0.067 7.749 -6.451 0.000 -ATOM 30 CA PRO 17 -3.888 3.347 -5.881 0.000 -ATOM 31 CB PRO 17 -3.223 2.376 -6.533 0.000 -ATOM 32 CA PRO 18 -4.922 4.513 -2.416 0.000 -ATOM 33 CB PRO 18 -6.157 4.443 -2.945 0.000 -ATOM 34 CA PRO 19 -3.845 2.412 0.562 0.000 -ATOM 35 CB PRO 19 -2.892 3.361 0.591 0.000 -ATOM 36 CA SER 20 -6.569 0.961 2.778 0.000 -ATOM 37 CB SER 20 -6.434 -0.169 2.946 0.000 +ATOM 2 CB ASN 1 4.262 1.424 0.771 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.065 -4.994 1.124 0.000 +ATOM 5 CA TYR 3 1.485 -4.131 -2.793 0.000 +ATOM 6 CB TYR 3 -0.058 -2.505 -3.863 0.000 +ATOM 7 CA ILE 4 2.446 -7.751 -3.440 0.000 +ATOM 8 CB ILE 4 3.779 -8.565 -2.595 0.000 +ATOM 9 CA GLN 5 0.505 -8.976 -0.411 0.000 +ATOM 10 CB GLN 5 0.595 -8.466 1.768 0.000 +ATOM 11 CA TRP 6 -2.385 -6.633 -1.187 0.000 +ATOM 12 CB TRP 6 -3.752 -4.426 -0.973 0.000 +ATOM 13 CA LEU 7 -2.437 -7.646 -4.849 0.000 +ATOM 14 CB LEU 7 -2.355 -6.054 -5.952 0.000 +ATOM 15 CA LYS 8 -2.470 -11.339 -3.953 0.000 +ATOM 16 CB LYS 8 -0.524 -11.241 -2.322 0.000 +ATOM 17 CA ASP 9 -5.694 -11.003 -1.969 0.000 +ATOM 18 CB ASP 9 -6.752 -10.341 -0.801 0.000 +ATOM 19 CA GLY 10 -8.657 -10.855 -4.343 0.000 +ATOM 20 CA GLY 11 -9.066 -7.084 -4.105 0.000 +ATOM 21 CA PRO 12 -10.450 -4.378 -6.386 0.000 +ATOM 22 CB PRO 12 -10.520 -3.762 -5.193 0.000 +ATOM 23 CA SER 13 -8.805 -3.913 -9.780 0.000 +ATOM 24 CB SER 13 -9.464 -4.273 -10.652 0.000 +ATOM 25 CA SER 14 -7.945 -0.632 -11.494 0.000 +ATOM 26 CB SER 14 -7.142 0.137 -11.200 0.000 +ATOM 27 CA GLY 15 -8.043 0.036 -15.233 0.000 +ATOM 28 CA ARG 16 -6.176 2.338 -17.611 0.000 +ATOM 29 CB ARG 16 -6.763 2.158 -20.567 0.000 +ATOM 30 CA PRO 17 -7.414 5.606 -19.105 0.000 +ATOM 31 CB PRO 17 -6.277 6.018 -18.515 0.000 +ATOM 32 CA PRO 18 -9.123 5.423 -22.493 0.000 +ATOM 33 CB PRO 18 -10.004 6.288 -21.958 0.000 +ATOM 34 CA PRO 19 -7.246 6.738 -25.524 0.000 +ATOM 35 CB PRO 19 -6.707 5.511 -25.410 0.000 +ATOM 36 CA SER 20 -9.115 8.840 -28.079 0.000 +ATOM 37 CB SER 20 -10.115 9.246 -27.682 0.000 TER CONECT 1 3 2 CONECT 3 5 4