X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40003.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40003.pdb;h=a418b11132359be51dd717d884623a97a7eeb658;hp=fac75d8adc2de708350cc2bd0de9deafc40ecaa1;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@003.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@003.pdb index fac75d8..a418b11 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@003.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@003.pdb @@ -1,41 +1,41 @@ -REMARK GM 3 e 538 m 3 ENERGY -9.91514E+01 +REMARK GM 3 e 2464 m 10 ENERGY -9.96469E+01 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.002 1.629 0.374 0.000 -ATOM 3 CA LEU 2 5.562 -3.367 0.000 0.000 -ATOM 4 CB LEU 2 4.681 -4.233 -1.494 0.000 -ATOM 5 CA TYR 3 8.698 -4.080 2.024 0.000 -ATOM 6 CB TYR 3 8.756 -6.557 1.848 0.000 -ATOM 7 CA ILE 4 12.296 -3.365 1.031 0.000 -ATOM 8 CB ILE 4 12.755 -1.654 0.904 0.000 -ATOM 9 CA GLN 5 15.259 -4.928 2.823 0.000 -ATOM 10 CB GLN 5 14.166 -6.883 2.858 0.000 -ATOM 11 CA TRP 6 18.654 -3.245 3.116 0.000 -ATOM 12 CB TRP 6 20.619 -4.628 4.123 0.000 -ATOM 13 CA LEU 7 21.250 -3.284 0.341 0.000 -ATOM 14 CB LEU 7 19.999 -2.777 -1.051 0.000 -ATOM 15 CA LYS 8 24.984 -3.044 1.004 0.000 -ATOM 16 CB LYS 8 24.737 -5.434 1.831 0.000 -ATOM 17 CA ASP 9 26.978 0.174 1.334 0.000 -ATOM 18 CB ASP 9 27.133 0.525 2.999 0.000 -ATOM 19 CA GLY 10 30.730 0.260 0.740 0.000 -ATOM 20 CA GLY 11 33.043 3.180 1.494 0.000 -ATOM 21 CA PRO 12 32.365 6.246 3.634 0.000 -ATOM 22 CB PRO 12 33.618 6.518 3.225 0.000 -ATOM 23 CA SER 13 28.909 7.815 3.448 0.000 -ATOM 24 CB SER 13 28.127 7.137 3.949 0.000 -ATOM 25 CA SER 14 28.085 11.524 3.443 0.000 -ATOM 26 CB SER 14 28.129 11.977 2.386 0.000 -ATOM 27 CA GLY 15 24.694 12.968 4.371 0.000 -ATOM 28 CA ARG 16 21.543 12.763 2.257 0.000 -ATOM 29 CB ARG 16 19.767 15.010 1.298 0.000 -ATOM 30 CA PRO 17 21.381 12.276 -1.509 0.000 -ATOM 31 CB PRO 17 20.302 11.575 -1.117 0.000 -ATOM 32 CA PRO 18 21.852 15.336 -3.711 0.000 -ATOM 33 CB PRO 18 22.719 14.537 -4.358 0.000 -ATOM 34 CA PRO 19 18.804 16.715 -5.513 0.000 -ATOM 35 CB PRO 19 18.540 17.140 -4.265 0.000 -ATOM 36 CA SER 20 19.265 17.681 -9.159 0.000 -ATOM 37 CB SER 20 20.221 17.228 -9.611 0.000 +ATOM 2 CB ASN 1 4.373 0.288 1.557 0.000 +ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.325 -4.176 1.401 0.000 +ATOM 5 CA TYR 3 0.984 -5.637 -1.303 0.000 +ATOM 6 CB TYR 3 1.661 -5.516 -3.690 0.000 +ATOM 7 CA ILE 4 0.188 -9.351 -1.395 0.000 +ATOM 8 CB ILE 4 -0.754 -9.755 0.055 0.000 +ATOM 9 CA GLN 5 0.875 -11.529 -4.433 0.000 +ATOM 10 CB GLN 5 3.073 -11.327 -4.813 0.000 +ATOM 11 CA TRP 6 -1.036 -14.675 -5.377 0.000 +ATOM 12 CB TRP 6 -1.895 -16.481 -7.046 0.000 +ATOM 13 CA LEU 7 -0.221 -18.038 -3.806 0.000 +ATOM 14 CB LEU 7 0.268 -17.319 -2.073 0.000 +ATOM 15 CA LYS 8 -1.013 -21.333 -5.526 0.000 +ATOM 16 CB LYS 8 0.345 -20.253 -7.383 0.000 +ATOM 17 CA ASP 9 -4.283 -23.244 -5.222 0.000 +ATOM 18 CB ASP 9 -5.983 -23.111 -5.100 0.000 +ATOM 19 CA GLY 10 -4.457 -26.959 -6.004 0.000 +ATOM 20 CA GLY 11 -4.514 -28.853 -9.298 0.000 +ATOM 21 CA PRO 12 -7.558 -29.189 -11.548 0.000 +ATOM 22 CB PRO 12 -7.150 -28.102 -12.227 0.000 +ATOM 23 CA SER 13 -6.126 -32.182 -13.401 0.000 +ATOM 24 CB SER 13 -5.205 -31.846 -14.002 0.000 +ATOM 25 CA SER 14 -6.191 -35.742 -12.075 0.000 +ATOM 26 CB SER 14 -6.207 -36.529 -12.913 0.000 +ATOM 27 CA GLY 15 -3.477 -37.434 -10.022 0.000 +ATOM 28 CA ARG 16 -3.341 -41.152 -9.245 0.000 +ATOM 29 CB ARG 16 -5.305 -40.782 -11.509 0.000 +ATOM 30 CA PRO 17 -0.640 -43.149 -7.468 0.000 +ATOM 31 CB PRO 17 -1.747 -43.757 -7.006 0.000 +ATOM 32 CA PRO 18 2.267 -44.453 -9.539 0.000 +ATOM 33 CB PRO 18 3.000 -43.893 -8.560 0.000 +ATOM 34 CA PRO 19 2.454 -48.189 -10.212 0.000 +ATOM 35 CB PRO 19 1.689 -47.806 -11.249 0.000 +ATOM 36 CA SER 20 5.775 -49.977 -9.748 0.000 +ATOM 37 CB SER 20 6.437 -50.083 -10.682 0.000 TER CONECT 1 3 2 CONECT 3 5 4