X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40026.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40026.pdb;h=81bfceb027c8d539c7b467f48bf9b373b7a894cb;hp=b5b10d810921d563d1627ed6371d54e25cf942ba;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@026.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@026.pdb index b5b10d8..81bfceb 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@026.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@026.pdb @@ -1,42 +1,42 @@ -REMARK GM 26 e 2398446 m 9271 ENERGY -1.84922E+02 -HELIX 1 H1 TYR 3 ASP 9 1 6 +REMARK GM 26 e 1838132 m 7386 ENERGY -1.83467E+02 +HELIX 1 H1 TYR 3 GLY 10 1 7 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.374 0.262 1.562 0.000 -ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.914 -5.681 0.420 0.000 -ATOM 5 CA TYR 3 1.535 -4.082 -2.842 0.000 -ATOM 6 CB TYR 3 1.011 -1.660 -3.014 0.000 -ATOM 7 CA ILE 4 4.158 -3.277 -5.471 0.000 -ATOM 8 CB ILE 4 4.393 -1.630 -6.092 0.000 -ATOM 9 CA GLN 5 6.654 -5.690 -3.924 0.000 -ATOM 10 CB GLN 5 7.481 -4.489 -2.223 0.000 -ATOM 11 CA TRP 6 3.934 -8.295 -3.421 0.000 -ATOM 12 CB TRP 6 1.910 -9.516 -2.327 0.000 -ATOM 13 CA LEU 7 2.519 -7.690 -6.895 0.000 -ATOM 14 CB LEU 7 0.944 -6.853 -6.134 0.000 -ATOM 15 CA LYS 8 5.978 -7.866 -8.458 0.000 -ATOM 16 CB LYS 8 7.173 -6.031 -7.169 0.000 -ATOM 17 CA ASP 9 6.641 -11.323 -7.025 0.000 -ATOM 18 CB ASP 9 6.679 -10.666 -5.448 0.000 -ATOM 19 CA GLY 10 5.724 -14.146 -9.398 0.000 -ATOM 20 CA GLY 11 2.911 -16.672 -9.778 0.000 -ATOM 21 CA PRO 12 3.035 -17.745 -6.135 0.000 -ATOM 22 CB PRO 12 4.363 -17.911 -6.270 0.000 -ATOM 23 CA SER 13 2.674 -14.138 -4.995 0.000 -ATOM 24 CB SER 13 3.371 -13.399 -5.535 0.000 -ATOM 25 CA SER 14 -0.295 -13.620 -7.310 0.000 -ATOM 26 CB SER 14 -0.113 -13.975 -8.388 0.000 -ATOM 27 CA GLY 15 -2.059 -16.743 -6.057 0.000 -ATOM 28 CA ARG 16 -2.005 -15.719 -2.398 0.000 -ATOM 29 CB ARG 16 -0.579 -13.427 -3.752 0.000 -ATOM 30 CA PRO 17 -4.278 -13.080 -0.876 0.000 -ATOM 31 CB PRO 17 -4.063 -13.882 0.182 0.000 -ATOM 32 CA PRO 18 -3.529 -9.429 -1.616 0.000 -ATOM 33 CB PRO 18 -4.835 -9.412 -1.937 0.000 -ATOM 34 CA PRO 19 -2.068 -7.312 1.181 0.000 -ATOM 35 CB PRO 19 -1.094 -6.993 0.311 0.000 -ATOM 36 CA SER 20 -4.563 -4.500 0.626 0.000 -ATOM 37 CB SER 20 -4.771 -4.250 -0.477 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 TER CONECT 1 3 2 CONECT 3 5 4