X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40001.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40001.pdb;h=56ae91720de84e43700fdf6bebc0e7b658b9c52b;hp=838599935a745108b3737023cf88bdef713a82c2;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@001.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@001.pdb index 8385999..56ae917 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@001.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@001.pdb @@ -1,41 +1,41 @@ -REMARK GM 1 e 176 m 1 ENERGY -6.48471E+01 +REMARK GM 1 e 199 m 1 ENERGY -9.54029E+01 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 5.232 0.841 0.282 0.000 -ATOM 3 CA LEU 2 5.587 -3.354 0.000 0.000 -ATOM 4 CB LEU 2 5.651 -5.058 -0.923 0.000 -ATOM 5 CA TYR 3 8.779 -3.982 1.964 0.000 -ATOM 6 CB TYR 3 7.817 -4.846 4.085 0.000 -ATOM 7 CA ILE 4 12.343 -3.305 0.833 0.000 -ATOM 8 CB ILE 4 13.107 -1.755 0.426 0.000 -ATOM 9 CA GLN 5 15.405 -4.649 2.639 0.000 -ATOM 10 CB GLN 5 16.970 -6.121 3.273 0.000 -ATOM 11 CA TRP 6 18.583 -2.567 2.732 0.000 -ATOM 12 CB TRP 6 20.986 -2.707 3.728 0.000 -ATOM 13 CA LEU 7 20.575 -1.960 -0.446 0.000 -ATOM 14 CB LEU 7 18.851 -1.761 -1.313 0.000 -ATOM 15 CA LYS 8 24.262 -1.043 -0.463 0.000 -ATOM 16 CB LYS 8 24.914 -2.938 1.100 0.000 -ATOM 17 CA ASP 9 26.159 0.715 -3.247 0.000 -ATOM 18 CB ASP 9 27.624 1.293 -2.581 0.000 -ATOM 19 CA GLY 10 27.918 -1.214 -6.009 0.000 -ATOM 20 CA GLY 11 30.224 0.344 -8.597 0.000 -ATOM 21 CA PRO 12 32.636 -0.934 -11.240 0.000 -ATOM 22 CB PRO 12 32.311 0.251 -11.787 0.000 -ATOM 23 CA SER 13 36.025 -2.418 -10.372 0.000 -ATOM 24 CB SER 13 36.584 -1.915 -9.501 0.000 -ATOM 25 CA SER 14 37.046 -6.068 -10.634 0.000 -ATOM 26 CB SER 14 37.852 -6.506 -11.328 0.000 -ATOM 27 CA GLY 15 37.085 -8.602 -7.801 0.000 -ATOM 28 CA ARG 16 38.699 -12.008 -7.319 0.000 -ATOM 29 CB ARG 16 40.933 -13.955 -7.901 0.000 -ATOM 30 CA PRO 17 37.794 -14.463 -10.074 0.000 -ATOM 31 CB PRO 17 36.603 -13.860 -9.910 0.000 -ATOM 32 CA PRO 18 39.663 -14.581 -13.380 0.000 -ATOM 33 CB PRO 18 40.648 -15.051 -12.595 0.000 -ATOM 34 CA PRO 19 38.146 -16.481 -16.300 0.000 -ATOM 35 CB PRO 19 38.040 -15.222 -16.762 0.000 -ATOM 36 CA SER 20 39.826 -19.719 -17.366 0.000 -ATOM 37 CB SER 20 39.079 -20.589 -17.445 0.000 +ATOM 2 CB ASN 1 4.001 1.630 0.374 0.000 +ATOM 3 CA LEU 2 5.561 -3.367 0.000 0.000 +ATOM 4 CB LEU 2 4.669 -4.236 -1.486 0.000 +ATOM 5 CA TYR 3 8.703 -4.077 2.016 0.000 +ATOM 6 CB TYR 3 8.739 -6.556 1.864 0.000 +ATOM 7 CA ILE 4 12.298 -3.383 0.999 0.000 +ATOM 8 CB ILE 4 12.769 -1.677 0.841 0.000 +ATOM 9 CA GLN 5 15.265 -4.937 2.794 0.000 +ATOM 10 CB GLN 5 14.167 -6.888 2.857 0.000 +ATOM 11 CA TRP 6 18.656 -3.241 3.047 0.000 +ATOM 12 CB TRP 6 20.569 -4.664 4.098 0.000 +ATOM 13 CA LEU 7 21.193 -3.196 0.218 0.000 +ATOM 14 CB LEU 7 19.831 -2.781 -1.097 0.000 +ATOM 15 CA LYS 8 24.924 -2.716 0.760 0.000 +ATOM 16 CB LYS 8 25.409 -4.648 2.339 0.000 +ATOM 17 CA ASP 9 27.454 -1.466 -1.785 0.000 +ATOM 18 CB ASP 9 28.856 -1.001 -0.925 0.000 +ATOM 19 CA GLY 10 29.354 -3.872 -4.031 0.000 +ATOM 20 CA GLY 11 32.239 -3.637 -6.493 0.000 +ATOM 21 CA PRO 12 30.415 -1.366 -8.934 0.000 +ATOM 22 CB PRO 12 29.598 -2.434 -8.974 0.000 +ATOM 23 CA SER 13 29.586 2.232 -8.036 0.000 +ATOM 24 CB SER 13 30.352 2.680 -7.305 0.000 +ATOM 25 CA SER 14 27.970 4.760 -10.367 0.000 +ATOM 26 CB SER 14 26.868 4.510 -10.584 0.000 +ATOM 27 CA GLY 15 27.404 8.406 -9.459 0.000 +ATOM 28 CA ARG 16 24.859 9.778 -6.993 0.000 +ATOM 29 CB ARG 16 22.512 11.434 -7.925 0.000 +ATOM 30 CA PRO 17 21.567 8.198 -5.942 0.000 +ATOM 31 CB PRO 17 21.974 8.726 -4.774 0.000 +ATOM 32 CA PRO 18 18.563 8.715 -8.211 0.000 +ATOM 33 CB PRO 18 18.473 7.377 -8.111 0.000 +ATOM 34 CA PRO 19 15.805 11.045 -7.024 0.000 +ATOM 35 CB PRO 19 16.273 11.905 -7.947 0.000 +ATOM 36 CA SER 20 13.048 8.749 -8.276 0.000 +ATOM 37 CB SER 20 13.439 8.034 -9.087 0.000 TER CONECT 1 3 2 CONECT 3 5 4