X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40027.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40027.pdb;h=11a8c051d69b01d47b54ee0cc7fc7a17cddf01c1;hp=825c7f3cb2966a8c8a4938925ae04f23c47d5ed3;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@027.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@027.pdb index 825c7f3..11a8c05 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@027.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@027.pdb @@ -1,43 +1,44 @@ -REMARK GM 27 e 2523504 m 9762 ENERGY -1.86447E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 -HELIX 2 H2 GLY 11 PRO 17 1 6 +REMARK GM 27 e 2001676 m 8082 ENERGY -1.83558E+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 0.261 1.563 0.000 -ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.756 -5.665 0.414 0.000 -ATOM 5 CA TYR 3 1.483 -4.088 -2.795 0.000 -ATOM 6 CB TYR 3 0.541 -1.790 -2.824 0.000 -ATOM 7 CA ILE 4 4.013 -3.098 -5.452 0.000 -ATOM 8 CB ILE 4 4.141 -1.433 -6.057 0.000 -ATOM 9 CA GLN 5 6.654 -5.415 -4.005 0.000 -ATOM 10 CB GLN 5 7.371 -4.128 -2.318 0.000 -ATOM 11 CA TRP 6 4.067 -8.145 -3.462 0.000 -ATOM 12 CB TRP 6 3.309 -10.294 -2.200 0.000 -ATOM 13 CA LEU 7 2.532 -7.545 -6.886 0.000 -ATOM 14 CB LEU 7 0.963 -6.570 -6.298 0.000 -ATOM 15 CA LYS 8 5.966 -7.441 -8.510 0.000 -ATOM 16 CB LYS 8 6.841 -5.070 -8.251 0.000 -ATOM 17 CA ASP 9 6.942 -10.798 -7.019 0.000 -ATOM 18 CB ASP 9 7.068 -10.358 -5.373 0.000 -ATOM 19 CA GLY 10 4.892 -12.769 -9.540 0.000 -ATOM 20 CA GLY 11 1.499 -14.479 -9.513 0.000 -ATOM 21 CA PRO 12 2.472 -16.932 -6.779 0.000 -ATOM 22 CB PRO 12 3.599 -17.180 -7.471 0.000 -ATOM 23 CA SER 13 3.468 -14.086 -4.466 0.000 -ATOM 24 CB SER 13 3.995 -13.212 -4.995 0.000 -ATOM 25 CA SER 14 0.006 -12.543 -4.734 0.000 -ATOM 26 CB SER 14 0.510 -11.567 -5.072 0.000 -ATOM 27 CA GLY 15 -1.746 -15.832 -3.989 0.000 -ATOM 28 CA ARG 16 0.421 -16.698 -0.990 0.000 -ATOM 29 CB ARG 16 3.300 -16.118 -1.692 0.000 -ATOM 30 CA PRO 17 0.428 -14.754 2.276 0.000 -ATOM 31 CB PRO 17 0.853 -15.964 2.683 0.000 -ATOM 32 CA PRO 18 1.925 -11.262 2.250 0.000 -ATOM 33 CB PRO 18 0.802 -10.955 2.923 0.000 -ATOM 34 CA PRO 19 5.347 -10.785 3.833 0.000 -ATOM 35 CB PRO 19 5.677 -10.545 2.551 0.000 -ATOM 36 CA SER 20 4.265 -7.654 5.694 0.000 -ATOM 37 CB SER 20 3.644 -6.912 5.071 0.000 +ATOM 2 CB ASN 1 5.347 0.510 0.427 0.000 +ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 3.988 -5.713 0.262 0.000 +ATOM 5 CA TYR 3 1.473 -4.089 -2.784 0.000 +ATOM 6 CB TYR 3 0.466 -1.818 -2.784 0.000 +ATOM 7 CA ILE 4 4.041 -3.273 -5.465 0.000 +ATOM 8 CB ILE 4 4.233 -1.639 -6.132 0.000 +ATOM 9 CA GLN 5 6.536 -5.747 -4.018 0.000 +ATOM 10 CB GLN 5 7.327 -6.937 -2.293 0.000 +ATOM 11 CA TRP 6 3.766 -8.266 -3.365 0.000 +ATOM 12 CB TRP 6 4.653 -10.623 -2.698 0.000 +ATOM 13 CA LEU 7 2.256 -7.677 -6.802 0.000 +ATOM 14 CB LEU 7 0.851 -6.398 -6.418 0.000 +ATOM 15 CA LYS 8 5.691 -7.782 -8.424 0.000 +ATOM 16 CB LYS 8 6.383 -5.348 -8.657 0.000 +ATOM 17 CA ASP 9 6.433 -11.198 -6.936 0.000 +ATOM 18 CB ASP 9 7.440 -10.834 -5.603 0.000 +ATOM 19 CA GLY 10 3.264 -12.743 -8.353 0.000 +ATOM 20 CA GLY 11 2.712 -14.880 -11.447 0.000 +ATOM 21 CA PRO 12 5.171 -15.342 -14.306 0.000 +ATOM 22 CB PRO 12 4.422 -16.444 -14.492 0.000 +ATOM 23 CA SER 13 5.682 -12.155 -16.312 0.000 +ATOM 24 CB SER 13 5.976 -12.281 -17.417 0.000 +ATOM 25 CA SER 14 1.920 -11.869 -16.765 0.000 +ATOM 26 CB SER 14 1.350 -12.860 -16.637 0.000 +ATOM 27 CA GLY 15 1.529 -10.659 -13.184 0.000 +ATOM 28 CA ARG 16 5.138 -10.531 -12.001 0.000 +ATOM 29 CB ARG 16 7.443 -8.883 -13.045 0.000 +ATOM 30 CA PRO 17 7.531 -13.359 -11.152 0.000 +ATOM 31 CB PRO 17 8.223 -12.348 -10.598 0.000 +ATOM 32 CA PRO 18 6.348 -16.268 -9.013 0.000 +ATOM 33 CB PRO 18 6.496 -16.909 -10.186 0.000 +ATOM 34 CA PRO 19 7.978 -16.816 -5.624 0.000 +ATOM 35 CB PRO 19 7.392 -15.666 -5.248 0.000 +ATOM 36 CA SER 20 8.422 -20.544 -6.212 0.000 +ATOM 37 CB SER 20 7.553 -21.070 -6.751 0.000 TER CONECT 1 3 2 CONECT 3 5 4