X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40026.pdb;h=a6ee4c033f81eb3e37834c5e04105553215f8e09;hb=146d1178adc71d967a52adc479882027921b4221;hp=81bfceb027c8d539c7b467f48bf9b373b7a894cb;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@026.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@026.pdb index 81bfceb..a6ee4c0 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@026.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@026.pdb @@ -1,42 +1,44 @@ -REMARK GM 26 e 1838132 m 7386 ENERGY -1.83467E+02 -HELIX 1 H1 TYR 3 GLY 10 1 7 +REMARK GM 26 e 2112579 m 8673 ENERGY -2.12422E+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 5.361 0.489 0.398 0.000 -ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.127 -5.698 0.348 0.000 -ATOM 5 CA TYR 3 1.611 -4.080 -2.906 0.000 -ATOM 6 CB TYR 3 0.630 -1.801 -3.036 0.000 -ATOM 7 CA ILE 4 4.335 -3.399 -5.467 0.000 -ATOM 8 CB ILE 4 4.593 -1.794 -6.180 0.000 -ATOM 9 CA GLN 5 6.683 -5.881 -3.803 0.000 -ATOM 10 CB GLN 5 7.627 -4.536 -2.281 0.000 -ATOM 11 CA TRP 6 3.823 -8.319 -3.239 0.000 -ATOM 12 CB TRP 6 4.128 -10.656 -2.129 0.000 -ATOM 13 CA LEU 7 2.546 -7.836 -6.785 0.000 -ATOM 14 CB LEU 7 1.217 -6.432 -6.642 0.000 -ATOM 15 CA LYS 8 6.068 -8.067 -8.195 0.000 -ATOM 16 CB LYS 8 6.667 -5.639 -8.648 0.000 -ATOM 17 CA ASP 9 6.814 -11.225 -6.219 0.000 -ATOM 18 CB ASP 9 7.320 -10.561 -4.728 0.000 -ATOM 19 CA GLY 10 4.141 -13.239 -8.019 0.000 -ATOM 20 CA GLY 11 5.966 -16.554 -7.669 0.000 -ATOM 21 CA PRO 12 4.969 -19.752 -5.875 0.000 -ATOM 22 CB PRO 12 6.163 -20.182 -6.319 0.000 -ATOM 23 CA SER 13 4.103 -20.238 -2.207 0.000 -ATOM 24 CB SER 13 4.092 -19.267 -1.590 0.000 -ATOM 25 CA SER 14 0.402 -20.647 -2.962 0.000 -ATOM 26 CB SER 14 -0.326 -20.021 -2.329 0.000 -ATOM 27 CA GLY 15 0.703 -18.272 -5.914 0.000 -ATOM 28 CA ARG 16 2.598 -15.648 -3.923 0.000 -ATOM 29 CB ARG 16 1.679 -12.791 -4.268 0.000 -ATOM 30 CA PRO 17 6.127 -15.832 -2.526 0.000 -ATOM 31 CB PRO 17 6.274 -15.045 -3.607 0.000 -ATOM 32 CA PRO 18 6.538 -15.754 1.251 0.000 -ATOM 33 CB PRO 18 7.084 -16.962 1.019 0.000 -ATOM 34 CA PRO 19 7.908 -12.577 2.822 0.000 -ATOM 35 CB PRO 19 6.977 -11.829 2.205 0.000 -ATOM 36 CA SER 20 10.099 -14.487 5.270 0.000 -ATOM 37 CB SER 20 9.630 -15.428 5.736 0.000 +ATOM 2 CB ASN 1 4.287 1.404 0.792 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.370 -4.616 1.145 0.000 +ATOM 5 CA TYR 3 1.494 -4.120 -2.803 0.000 +ATOM 6 CB TYR 3 -0.479 -3.138 -3.949 0.000 +ATOM 7 CA ILE 4 2.613 -7.656 -3.632 0.000 +ATOM 8 CB ILE 4 4.149 -7.836 -2.758 0.000 +ATOM 9 CA GLN 5 0.616 -9.125 -0.752 0.000 +ATOM 10 CB GLN 5 0.979 -8.681 1.413 0.000 +ATOM 11 CA TRP 6 -2.357 -6.903 -1.566 0.000 +ATOM 12 CB TRP 6 -3.901 -4.815 -1.358 0.000 +ATOM 13 CA LEU 7 -2.335 -7.948 -5.219 0.000 +ATOM 14 CB LEU 7 -2.453 -6.505 -6.509 0.000 +ATOM 15 CA LYS 8 -2.068 -11.619 -4.275 0.000 +ATOM 16 CB LYS 8 -0.005 -11.256 -2.837 0.000 +ATOM 17 CA ASP 9 -5.396 -11.539 -2.443 0.000 +ATOM 18 CB ASP 9 -6.846 -11.455 -1.543 0.000 +ATOM 19 CA GLY 10 -7.386 -10.736 -5.579 0.000 +ATOM 20 CA GLY 11 -10.670 -12.176 -6.836 0.000 +ATOM 21 CA PRO 12 -11.339 -15.692 -8.113 0.000 +ATOM 22 CB PRO 12 -12.605 -15.328 -7.842 0.000 +ATOM 23 CA SER 13 -8.606 -16.518 -10.620 0.000 +ATOM 24 CB SER 13 -8.946 -16.874 -11.660 0.000 +ATOM 25 CA SER 14 -8.243 -12.858 -11.576 0.000 +ATOM 26 CB SER 14 -8.898 -12.214 -10.884 0.000 +ATOM 27 CA GLY 15 -5.248 -12.440 -9.274 0.000 +ATOM 28 CA ARG 16 -5.425 -15.250 -6.723 0.000 +ATOM 29 CB ARG 16 -4.851 -14.744 -3.801 0.000 +ATOM 30 CA PRO 17 -8.396 -16.496 -4.708 0.000 +ATOM 31 CB PRO 17 -7.653 -17.617 -4.725 0.000 +ATOM 32 CA PRO 18 -10.036 -14.128 -2.229 0.000 +ATOM 33 CB PRO 18 -11.107 -14.373 -3.005 0.000 +ATOM 34 CA PRO 19 -9.645 -14.898 1.472 0.000 +ATOM 35 CB PRO 19 -8.336 -14.671 1.266 0.000 +ATOM 36 CA SER 20 -13.273 -14.072 2.244 0.000 +ATOM 37 CB SER 20 -13.703 -13.132 1.740 0.000 TER CONECT 1 3 2 CONECT 3 5 4