X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40028.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40028.pdb;h=8b7db70ce8d75bfb6e89cc0c8ec11aea4c48efeb;hp=57d874d97b49aada3e1886b4db35b5a4fb6fd515;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@028.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@028.pdb index 57d874d..8b7db70 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@028.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@028.pdb @@ -1,42 +1,44 @@ -REMARK GM 28 e 2579214 m 9990 ENERGY -1.86452E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 28 e 2131232 m 8629 ENERGY -1.83630E+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 4.370 0.262 1.563 0.000 -ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.762 -5.665 0.417 0.000 -ATOM 5 CA TYR 3 1.481 -4.088 -2.793 0.000 -ATOM 6 CB TYR 3 0.532 -1.792 -2.821 0.000 -ATOM 7 CA ILE 4 4.006 -3.092 -5.451 0.000 -ATOM 8 CB ILE 4 4.136 -1.428 -6.058 0.000 -ATOM 9 CA GLN 5 6.652 -5.408 -4.011 0.000 -ATOM 10 CB GLN 5 7.371 -4.127 -2.320 0.000 -ATOM 11 CA TRP 6 4.068 -8.140 -3.465 0.000 -ATOM 12 CB TRP 6 3.339 -10.295 -2.195 0.000 -ATOM 13 CA LEU 7 2.529 -7.542 -6.887 0.000 -ATOM 14 CB LEU 7 0.960 -6.565 -6.301 0.000 -ATOM 15 CA LYS 8 5.961 -7.435 -8.515 0.000 -ATOM 16 CB LYS 8 6.769 -5.032 -8.350 0.000 -ATOM 17 CA ASP 9 6.942 -10.790 -7.025 0.000 -ATOM 18 CB ASP 9 7.071 -10.360 -5.376 0.000 -ATOM 19 CA GLY 10 4.885 -12.763 -9.538 0.000 -ATOM 20 CA GLY 11 1.493 -14.475 -9.500 0.000 -ATOM 21 CA PRO 12 2.478 -16.932 -6.773 0.000 -ATOM 22 CB PRO 12 3.601 -17.178 -7.472 0.000 -ATOM 23 CA SER 13 3.484 -14.089 -4.461 0.000 -ATOM 24 CB SER 13 4.006 -13.214 -4.994 0.000 -ATOM 25 CA SER 14 0.019 -12.549 -4.708 0.000 -ATOM 26 CB SER 14 0.522 -11.572 -5.047 0.000 -ATOM 27 CA GLY 15 -1.726 -15.840 -3.959 0.000 -ATOM 28 CA ARG 16 0.463 -16.712 -0.977 0.000 -ATOM 29 CB ARG 16 3.337 -16.119 -1.690 0.000 -ATOM 30 CA PRO 17 0.493 -14.777 2.293 0.000 -ATOM 31 CB PRO 17 0.930 -15.984 2.692 0.000 -ATOM 32 CA PRO 18 1.972 -11.277 2.260 0.000 -ATOM 33 CB PRO 18 0.855 -10.977 2.946 0.000 -ATOM 34 CA PRO 19 5.408 -10.786 3.807 0.000 -ATOM 35 CB PRO 19 5.722 -10.543 2.522 0.000 -ATOM 36 CA SER 20 4.329 -7.667 5.691 0.000 -ATOM 37 CB SER 20 3.696 -6.928 5.078 0.000 +ATOM 2 CB ASN 1 5.347 0.511 0.427 0.000 +ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 3.987 -5.712 0.264 0.000 +ATOM 5 CA TYR 3 1.472 -4.089 -2.783 0.000 +ATOM 6 CB TYR 3 0.461 -1.820 -2.785 0.000 +ATOM 7 CA ILE 4 4.038 -3.271 -5.464 0.000 +ATOM 8 CB ILE 4 4.231 -1.638 -6.134 0.000 +ATOM 9 CA GLN 5 6.536 -5.742 -4.017 0.000 +ATOM 10 CB GLN 5 7.334 -6.931 -2.293 0.000 +ATOM 11 CA TRP 6 3.770 -8.264 -3.364 0.000 +ATOM 12 CB TRP 6 4.658 -10.619 -2.691 0.000 +ATOM 13 CA LEU 7 2.258 -7.676 -6.801 0.000 +ATOM 14 CB LEU 7 0.854 -6.395 -6.416 0.000 +ATOM 15 CA LYS 8 5.693 -7.770 -8.422 0.000 +ATOM 16 CB LYS 8 6.359 -5.333 -8.694 0.000 +ATOM 17 CA ASP 9 6.452 -11.178 -6.923 0.000 +ATOM 18 CB ASP 9 7.455 -10.817 -5.588 0.000 +ATOM 19 CA GLY 10 3.283 -12.740 -8.324 0.000 +ATOM 20 CA GLY 11 2.727 -14.880 -11.414 0.000 +ATOM 21 CA PRO 12 5.173 -15.305 -14.292 0.000 +ATOM 22 CB PRO 12 4.462 -16.437 -14.446 0.000 +ATOM 23 CA SER 13 5.632 -12.102 -16.284 0.000 +ATOM 24 CB SER 13 5.919 -12.214 -17.392 0.000 +ATOM 25 CA SER 14 1.863 -11.852 -16.698 0.000 +ATOM 26 CB SER 14 1.303 -12.849 -16.570 0.000 +ATOM 27 CA GLY 15 1.495 -10.663 -13.108 0.000 +ATOM 28 CA ARG 16 5.119 -10.513 -11.974 0.000 +ATOM 29 CB ARG 16 7.083 -9.777 -14.147 0.000 +ATOM 30 CA PRO 17 7.531 -13.329 -11.144 0.000 +ATOM 31 CB PRO 17 8.227 -12.307 -10.614 0.000 +ATOM 32 CA PRO 18 6.380 -16.244 -8.995 0.000 +ATOM 33 CB PRO 18 6.535 -16.889 -10.165 0.000 +ATOM 34 CA PRO 19 8.036 -16.782 -5.618 0.000 +ATOM 35 CB PRO 19 7.438 -15.640 -5.237 0.000 +ATOM 36 CA SER 20 8.504 -20.507 -6.212 0.000 +ATOM 37 CB SER 20 7.635 -21.037 -6.747 0.000 TER CONECT 1 3 2 CONECT 3 5 4