X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40031.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40031.pdb;h=968fd471188512cd8cb60edbee73af7b9a6ec974;hp=b9376bd9cb04cc3fda6ac7644ad2a93a2b00e3c5;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@031.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@031.pdb index b9376bd..968fd47 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@031.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@031.pdb @@ -1,44 +1,44 @@ -REMARK GM 31 e 2218312 m 9021 ENERGY -1.83631E+02 +REMARK GM 31 e 2759003 m 11572 ENERGY -2.12857E+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 5.347 0.511 0.427 0.000 -ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.988 -5.712 0.264 0.000 -ATOM 5 CA TYR 3 1.474 -4.089 -2.786 0.000 -ATOM 6 CB TYR 3 0.464 -1.819 -2.789 0.000 -ATOM 7 CA ILE 4 4.043 -3.273 -5.465 0.000 -ATOM 8 CB ILE 4 4.236 -1.640 -6.135 0.000 -ATOM 9 CA GLN 5 6.540 -5.743 -4.014 0.000 -ATOM 10 CB GLN 5 7.335 -6.924 -2.285 0.000 -ATOM 11 CA TRP 6 3.773 -8.265 -3.362 0.000 -ATOM 12 CB TRP 6 4.661 -10.619 -2.688 0.000 -ATOM 13 CA LEU 7 2.263 -7.678 -6.799 0.000 -ATOM 14 CB LEU 7 0.856 -6.398 -6.419 0.000 -ATOM 15 CA LYS 8 5.699 -7.772 -8.419 0.000 -ATOM 16 CB LYS 8 6.367 -5.336 -8.691 0.000 -ATOM 17 CA ASP 9 6.455 -11.182 -6.922 0.000 -ATOM 18 CB ASP 9 7.457 -10.821 -5.586 0.000 -ATOM 19 CA GLY 10 3.287 -12.741 -8.329 0.000 -ATOM 20 CA GLY 11 2.738 -14.881 -11.420 0.000 -ATOM 21 CA PRO 12 5.191 -15.308 -14.291 0.000 -ATOM 22 CB PRO 12 4.481 -16.439 -14.447 0.000 -ATOM 23 CA SER 13 5.656 -12.105 -16.283 0.000 -ATOM 24 CB SER 13 5.947 -12.217 -17.390 0.000 -ATOM 25 CA SER 14 1.889 -11.854 -16.707 0.000 -ATOM 26 CB SER 14 1.328 -12.851 -16.581 0.000 -ATOM 27 CA GLY 15 1.512 -10.666 -13.118 0.000 -ATOM 28 CA ARG 16 5.133 -10.515 -11.976 0.000 -ATOM 29 CB ARG 16 7.125 -9.793 -14.127 0.000 -ATOM 30 CA PRO 17 7.542 -13.332 -11.139 0.000 -ATOM 31 CB PRO 17 8.235 -12.311 -10.602 0.000 -ATOM 32 CA PRO 18 6.385 -16.247 -8.993 0.000 -ATOM 33 CB PRO 18 6.543 -16.892 -10.162 0.000 -ATOM 34 CA PRO 19 8.033 -16.788 -5.612 0.000 -ATOM 35 CB PRO 19 7.434 -15.645 -5.231 0.000 -ATOM 36 CA SER 20 8.501 -20.512 -6.207 0.000 -ATOM 37 CB SER 20 7.634 -21.042 -6.745 0.000 +ATOM 2 CB ASN 1 4.378 0.213 1.567 0.000 +ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.275 -4.662 1.217 0.000 +ATOM 5 CA TYR 3 1.648 -4.111 -2.934 0.000 +ATOM 6 CB TYR 3 -0.225 -3.078 -4.198 0.000 +ATOM 7 CA ILE 4 2.804 -7.650 -3.695 0.000 +ATOM 8 CB ILE 4 4.254 -7.914 -2.703 0.000 +ATOM 9 CA GLN 5 0.721 -9.097 -0.866 0.000 +ATOM 10 CB GLN 5 2.106 -9.576 0.828 0.000 +ATOM 11 CA TRP 6 -2.228 -6.887 -1.792 0.000 +ATOM 12 CB TRP 6 -3.352 -4.541 -1.937 0.000 +ATOM 13 CA LEU 7 -1.994 -7.873 -5.454 0.000 +ATOM 14 CB LEU 7 -2.202 -6.443 -6.748 0.000 +ATOM 15 CA LYS 8 -1.381 -11.510 -4.541 0.000 +ATOM 16 CB LYS 8 -1.042 -11.732 -2.033 0.000 +ATOM 17 CA ASP 9 -4.647 -11.705 -2.607 0.000 +ATOM 18 CB ASP 9 -6.082 -11.761 -1.682 0.000 +ATOM 19 CA GLY 10 -6.772 -11.653 -5.757 0.000 +ATOM 20 CA GLY 11 -8.527 -14.543 -7.493 0.000 +ATOM 21 CA PRO 12 -7.734 -18.228 -7.014 0.000 +ATOM 22 CB PRO 12 -8.880 -18.376 -7.703 0.000 +ATOM 23 CA SER 13 -4.342 -19.212 -8.415 0.000 +ATOM 24 CB SER 13 -4.243 -20.287 -8.811 0.000 +ATOM 25 CA SER 14 -5.319 -17.696 -11.760 0.000 +ATOM 26 CB SER 14 -6.455 -17.597 -11.908 0.000 +ATOM 27 CA GLY 15 -4.845 -14.192 -10.369 0.000 +ATOM 28 CA ARG 16 -3.601 -14.852 -6.840 0.000 +ATOM 29 CB ARG 16 -0.906 -15.566 -5.680 0.000 +ATOM 30 CA PRO 17 -5.467 -16.187 -3.811 0.000 +ATOM 31 CB PRO 17 -4.460 -15.589 -3.148 0.000 +ATOM 32 CA PRO 18 -8.889 -14.814 -2.891 0.000 +ATOM 33 CB PRO 18 -9.358 -15.904 -3.525 0.000 +ATOM 34 CA PRO 19 -9.826 -14.514 0.779 0.000 +ATOM 35 CB PRO 19 -10.222 -13.278 0.425 0.000 +ATOM 36 CA SER 20 -12.511 -17.191 0.522 0.000 +ATOM 37 CB SER 20 -13.140 -17.191 -0.441 0.000 TER CONECT 1 3 2 CONECT 3 5 4