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=c9392adced1195d27917924ab2d7597744d4efa6;hp=11a8c051d69b01d47b54ee0cc7fc7a17cddf01c1;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@027.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@027.pdb index 11a8c05..c9392ad 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@027.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@027.pdb @@ -1,44 +1,44 @@ -REMARK GM 27 e 2001676 m 8082 ENERGY -1.83558E+02 -HELIX 1 H1 TYR 3 GLY 10 1 7 +REMARK GM 27 e 2198815 m 9061 ENERGY -2.12425E+02 +HELIX 1 H1 TYR 3 ASP 9 1 6 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 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 +ATOM 2 CB ASN 1 4.287 1.404 0.791 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.362 -4.626 1.148 0.000 +ATOM 5 CA TYR 3 1.495 -4.120 -2.803 0.000 +ATOM 6 CB TYR 3 -0.472 -3.131 -3.954 0.000 +ATOM 7 CA ILE 4 2.610 -7.658 -3.627 0.000 +ATOM 8 CB ILE 4 4.141 -7.849 -2.747 0.000 +ATOM 9 CA GLN 5 0.615 -9.120 -0.742 0.000 +ATOM 10 CB GLN 5 0.957 -8.673 1.426 0.000 +ATOM 11 CA TRP 6 -2.358 -6.899 -1.558 0.000 +ATOM 12 CB TRP 6 -3.898 -4.808 -1.353 0.000 +ATOM 13 CA LEU 7 -2.333 -7.946 -5.211 0.000 +ATOM 14 CB LEU 7 -2.457 -6.502 -6.499 0.000 +ATOM 15 CA LYS 8 -2.056 -11.615 -4.265 0.000 +ATOM 16 CB LYS 8 0.000 -11.257 -2.816 0.000 +ATOM 17 CA ASP 9 -5.375 -11.537 -2.415 0.000 +ATOM 18 CB ASP 9 -6.816 -11.443 -1.502 0.000 +ATOM 19 CA GLY 10 -7.383 -10.750 -5.544 0.000 +ATOM 20 CA GLY 11 -10.674 -12.196 -6.774 0.000 +ATOM 21 CA PRO 12 -11.350 -15.722 -8.019 0.000 +ATOM 22 CB PRO 12 -12.615 -15.357 -7.742 0.000 +ATOM 23 CA SER 13 -8.634 -16.561 -10.541 0.000 +ATOM 24 CB SER 13 -8.981 -16.925 -11.576 0.000 +ATOM 25 CA SER 14 -8.282 -12.908 -11.524 0.000 +ATOM 26 CB SER 14 -8.935 -12.260 -10.834 0.000 +ATOM 27 CA GLY 15 -5.274 -12.471 -9.244 0.000 +ATOM 28 CA ARG 16 -5.428 -15.268 -6.677 0.000 +ATOM 29 CB ARG 16 -4.833 -14.746 -3.763 0.000 +ATOM 30 CA PRO 17 -8.384 -16.503 -4.633 0.000 +ATOM 31 CB PRO 17 -7.641 -17.625 -4.648 0.000 +ATOM 32 CA PRO 18 -10.009 -14.121 -2.158 0.000 +ATOM 33 CB PRO 18 -11.086 -14.373 -2.924 0.000 +ATOM 34 CA PRO 19 -9.594 -14.866 1.545 0.000 +ATOM 35 CB PRO 19 -8.285 -14.647 1.327 0.000 +ATOM 36 CA SER 20 -13.211 -14.017 2.339 0.000 +ATOM 37 CB SER 20 -13.641 -13.080 1.830 0.000 TER CONECT 1 3 2 CONECT 3 5 4