X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40038.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40038.pdb;h=6d1fcaaa2f75ef6a7f811376d8ddf129e263c532;hp=9def3a92097e73988ee682b5976d6dea98e5f06c;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@038.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@038.pdb index 9def3a9..6d1fcaa 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@038.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@038.pdb @@ -1,44 +1,44 @@ -REMARK GM 38 e 3487209 m 14502 ENERGY -1.84228E+02 +REMARK GM 38 e 3857759 m 16619 ENERGY -2.13252E+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 4.371 0.276 1.560 0.000 +ATOM 2 CB ASN 1 4.378 0.214 1.567 0.000 ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.983 -5.719 0.210 0.000 -ATOM 5 CA TYR 3 1.517 -4.084 -2.826 0.000 -ATOM 6 CB TYR 3 0.548 -1.798 -2.776 0.000 -ATOM 7 CA ILE 4 4.142 -3.319 -5.466 0.000 -ATOM 8 CB ILE 4 4.390 -1.709 -6.173 0.000 -ATOM 9 CA GLN 5 6.571 -5.811 -3.938 0.000 -ATOM 10 CB GLN 5 7.455 -4.424 -2.417 0.000 -ATOM 11 CA TRP 6 3.768 -8.326 -3.429 0.000 -ATOM 12 CB TRP 6 3.674 -10.883 -3.915 0.000 -ATOM 13 CA LEU 7 2.428 -7.721 -6.933 0.000 -ATOM 14 CB LEU 7 1.005 -6.489 -6.468 0.000 -ATOM 15 CA LYS 8 5.935 -7.862 -8.389 0.000 -ATOM 16 CB LYS 8 6.747 -5.457 -8.504 0.000 -ATOM 17 CA ASP 9 6.626 -11.226 -6.761 0.000 -ATOM 18 CB ASP 9 7.410 -11.096 -5.248 0.000 -ATOM 19 CA GLY 10 3.425 -12.788 -8.084 0.000 -ATOM 20 CA GLY 11 2.832 -15.126 -11.020 0.000 -ATOM 21 CA PRO 12 5.231 -15.723 -13.906 0.000 -ATOM 22 CB PRO 12 4.340 -16.239 -14.772 0.000 -ATOM 23 CA SER 13 5.503 -12.626 -16.091 0.000 -ATOM 24 CB SER 13 5.725 -12.798 -17.206 0.000 -ATOM 25 CA SER 14 1.714 -12.476 -16.340 0.000 -ATOM 26 CB SER 14 1.167 -13.464 -16.124 0.000 -ATOM 27 CA GLY 15 1.491 -10.989 -12.850 0.000 -ATOM 28 CA ARG 16 5.151 -10.741 -11.856 0.000 -ATOM 29 CB ARG 16 3.563 -8.307 -11.037 0.000 -ATOM 30 CA PRO 17 7.620 -13.494 -10.978 0.000 -ATOM 31 CB PRO 17 8.326 -12.452 -10.505 0.000 -ATOM 32 CA PRO 18 6.593 -16.266 -8.591 0.000 -ATOM 33 CB PRO 18 6.466 -16.911 -9.764 0.000 -ATOM 34 CA PRO 19 8.560 -16.696 -5.368 0.000 -ATOM 35 CB PRO 19 7.594 -15.967 -4.780 0.000 -ATOM 36 CA SER 20 8.510 -20.488 -5.615 0.000 -ATOM 37 CB SER 20 7.514 -20.947 -5.960 0.000 +ATOM 4 CB LEU 2 5.299 -4.662 1.193 0.000 +ATOM 5 CA TYR 3 1.575 -4.115 -2.873 0.000 +ATOM 6 CB TYR 3 -0.324 -3.080 -4.095 0.000 +ATOM 7 CA ILE 4 2.701 -7.661 -3.647 0.000 +ATOM 8 CB ILE 4 4.170 -7.929 -2.684 0.000 +ATOM 9 CA GLN 5 0.692 -9.090 -0.755 0.000 +ATOM 10 CB GLN 5 2.097 -9.525 0.934 0.000 +ATOM 11 CA TRP 6 -2.277 -6.878 -1.612 0.000 +ATOM 12 CB TRP 6 -3.366 -4.514 -1.724 0.000 +ATOM 13 CA LEU 7 -2.145 -7.884 -5.274 0.000 +ATOM 14 CB LEU 7 -2.373 -6.458 -6.569 0.000 +ATOM 15 CA LYS 8 -1.524 -11.519 -4.358 0.000 +ATOM 16 CB LYS 8 -1.052 -11.753 -1.872 0.000 +ATOM 17 CA ASP 9 -4.748 -11.695 -2.355 0.000 +ATOM 18 CB ASP 9 -6.165 -11.742 -1.401 0.000 +ATOM 19 CA GLY 10 -6.932 -11.762 -5.464 0.000 +ATOM 20 CA GLY 11 -8.674 -14.725 -7.085 0.000 +ATOM 21 CA PRO 12 -7.828 -18.384 -6.507 0.000 +ATOM 22 CB PRO 12 -8.971 -18.572 -7.191 0.000 +ATOM 23 CA SER 13 -4.439 -19.372 -7.915 0.000 +ATOM 24 CB SER 13 -4.328 -20.461 -8.270 0.000 +ATOM 25 CA SER 14 -5.471 -17.978 -11.296 0.000 +ATOM 26 CB SER 14 -6.609 -17.892 -11.431 0.000 +ATOM 27 CA GLY 15 -5.007 -14.425 -10.032 0.000 +ATOM 28 CA ARG 16 -3.731 -14.960 -6.493 0.000 +ATOM 29 CB ARG 16 -1.299 -14.129 -8.079 0.000 +ATOM 30 CA PRO 17 -5.540 -16.223 -3.399 0.000 +ATOM 31 CB PRO 17 -4.534 -15.595 -2.766 0.000 +ATOM 32 CA PRO 18 -8.964 -14.859 -2.473 0.000 +ATOM 33 CB PRO 18 -9.425 -15.970 -3.074 0.000 +ATOM 34 CA PRO 19 -9.844 -14.439 1.200 0.000 +ATOM 35 CB PRO 19 -10.262 -13.221 0.811 0.000 +ATOM 36 CA SER 20 -12.499 -17.154 1.083 0.000 +ATOM 37 CB SER 20 -13.141 -17.199 0.130 0.000 TER CONECT 1 3 2 CONECT 3 5 4