X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40002.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40002.pdb;h=9ee8d2d5e261c9754c647f9e9e94fe3becdade52;hp=30f20465e9e832ae1b8ee5e624b589fcd45fe0ac;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@002.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@002.pdb index 30f2046..9ee8d2d 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@002.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@002.pdb @@ -1,41 +1,41 @@ -REMARK GM 2 e 1903 m 8 ENERGY -9.77921E+01 +REMARK GM 2 e 476 m 2 ENERGY -1.17950E+02 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.246 1.452 0.727 0.000 +ATOM 2 CB ASN 1 4.243 1.430 0.771 0.000 ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.984 -5.643 0.575 0.000 -ATOM 5 CA TYR 3 1.419 -4.125 -2.732 0.000 -ATOM 6 CB TYR 3 1.454 -1.854 -3.739 0.000 -ATOM 7 CA ILE 4 2.794 -7.429 -4.009 0.000 -ATOM 8 CB ILE 4 4.524 -7.326 -4.400 0.000 -ATOM 9 CA GLN 5 2.152 -10.500 -1.865 0.000 -ATOM 10 CB GLN 5 0.853 -9.216 -0.569 0.000 -ATOM 11 CA TRP 6 2.676 -13.727 -3.802 0.000 -ATOM 12 CB TRP 6 1.708 -11.677 -5.085 0.000 -ATOM 13 CA LEU 7 5.762 -15.941 -3.918 0.000 -ATOM 14 CB LEU 7 6.364 -17.574 -3.063 0.000 -ATOM 15 CA LYS 8 8.578 -15.392 -6.409 0.000 -ATOM 16 CB LYS 8 7.061 -13.382 -6.745 0.000 -ATOM 17 CA ASP 9 11.108 -17.958 -7.616 0.000 -ATOM 18 CB ASP 9 11.811 -17.375 -9.060 0.000 -ATOM 19 CA GLY 10 14.472 -18.420 -5.910 0.000 -ATOM 20 CA GLY 11 17.307 -20.571 -7.243 0.000 -ATOM 21 CA PRO 12 20.921 -21.189 -6.245 0.000 -ATOM 22 CB PRO 12 20.749 -22.237 -7.071 0.000 -ATOM 23 CA SER 13 23.368 -18.295 -6.519 0.000 -ATOM 24 CB SER 13 24.446 -18.501 -6.176 0.000 -ATOM 25 CA SER 14 23.893 -18.777 -10.252 0.000 -ATOM 26 CB SER 14 23.959 -19.889 -10.540 0.000 -ATOM 27 CA GLY 15 21.230 -17.887 -12.812 0.000 -ATOM 28 CA ARG 16 23.355 -18.782 -15.832 0.000 -ATOM 29 CB ARG 16 26.092 -18.015 -16.853 0.000 -ATOM 30 CA PRO 17 23.753 -22.250 -17.332 0.000 -ATOM 31 CB PRO 17 24.149 -21.525 -18.393 0.000 -ATOM 32 CA PRO 18 26.017 -24.734 -15.558 0.000 -ATOM 33 CB PRO 18 24.884 -24.950 -14.866 0.000 -ATOM 34 CA PRO 19 28.146 -27.025 -17.716 0.000 -ATOM 35 CB PRO 19 27.498 -26.312 -18.654 0.000 -ATOM 36 CA SER 20 31.768 -27.660 -16.758 0.000 -ATOM 37 CB SER 20 31.780 -28.633 -16.145 0.000 +ATOM 4 CB LEU 2 3.444 -4.580 1.669 0.000 +ATOM 5 CA TYR 3 5.141 -5.694 -3.100 0.000 +ATOM 6 CB TYR 3 5.828 -5.252 -5.445 0.000 +ATOM 7 CA ILE 4 5.182 -9.486 -2.845 0.000 +ATOM 8 CB ILE 4 4.614 -9.307 -1.172 0.000 +ATOM 9 CA GLN 5 5.949 -11.853 -5.717 0.000 +ATOM 10 CB GLN 5 7.620 -13.284 -5.297 0.000 +ATOM 11 CA TRP 6 3.439 -13.260 -8.199 0.000 +ATOM 12 CB TRP 6 4.574 -12.142 -10.260 0.000 +ATOM 13 CA LEU 7 3.626 -16.587 -10.025 0.000 +ATOM 14 CB LEU 7 1.963 -17.573 -10.163 0.000 +ATOM 15 CA LYS 8 5.680 -16.534 -13.222 0.000 +ATOM 16 CB LYS 8 7.115 -15.270 -11.548 0.000 +ATOM 17 CA ASP 9 5.891 -19.359 -15.755 0.000 +ATOM 18 CB ASP 9 4.745 -20.611 -15.553 0.000 +ATOM 19 CA GLY 10 8.427 -19.372 -18.584 0.000 +ATOM 20 CA GLY 11 8.515 -21.927 -21.395 0.000 +ATOM 21 CA PRO 12 10.490 -22.300 -24.621 0.000 +ATOM 22 CB PRO 12 10.013 -23.549 -24.473 0.000 +ATOM 23 CA SER 13 10.270 -19.503 -27.183 0.000 +ATOM 24 CB SER 13 10.526 -18.497 -27.680 0.000 +ATOM 25 CA SER 14 9.970 -19.880 -30.952 0.000 +ATOM 26 CB SER 14 9.120 -20.339 -31.576 0.000 +ATOM 27 CA GLY 15 11.256 -17.414 -33.542 0.000 +ATOM 28 CA ARG 16 10.408 -17.350 -37.246 0.000 +ATOM 29 CB ARG 16 8.290 -18.501 -39.065 0.000 +ATOM 30 CA PRO 17 11.497 -14.836 -39.879 0.000 +ATOM 31 CB PRO 17 11.093 -15.794 -40.732 0.000 +ATOM 32 CA PRO 18 9.752 -11.461 -39.982 0.000 +ATOM 33 CB PRO 18 10.714 -11.176 -39.086 0.000 +ATOM 34 CA PRO 19 9.047 -9.904 -43.375 0.000 +ATOM 35 CB PRO 19 9.177 -11.168 -43.818 0.000 +ATOM 36 CA SER 20 5.461 -9.039 -42.466 0.000 +ATOM 37 CB SER 20 5.245 -9.155 -41.342 0.000 TER CONECT 1 3 2 CONECT 3 5 4