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=47b2078c86c864dd9a58023fc5f86e5453e3eefe;hp=a418b11132359be51dd717d884623a97a7eeb658;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@003.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@003.pdb index a418b11..47b2078 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 2464 m 10 ENERGY -9.96469E+01 +REMARK GM 3 e 1107 m 4 ENERGY -1.20434E+02 ATOM 1 CA ASN 1 3.800 0.000 0.000 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 +ATOM 2 CB ASN 1 5.209 0.906 0.174 0.000 +ATOM 3 CA LEU 2 5.606 -3.344 0.000 0.000 +ATOM 4 CB LEU 2 6.874 -4.259 -1.146 0.000 +ATOM 5 CA TYR 3 8.002 -4.242 2.809 0.000 +ATOM 6 CB TYR 3 6.280 -3.642 4.496 0.000 +ATOM 7 CA ILE 4 8.579 -7.772 1.526 0.000 +ATOM 8 CB ILE 4 6.908 -8.111 2.025 0.000 +ATOM 9 CA GLN 5 10.699 -8.640 -1.505 0.000 +ATOM 10 CB GLN 5 12.654 -8.350 -2.560 0.000 +ATOM 11 CA TRP 6 11.944 -12.230 -1.458 0.000 +ATOM 12 CB TRP 6 9.792 -13.096 -0.274 0.000 +ATOM 13 CA LEU 7 11.934 -14.180 -4.719 0.000 +ATOM 14 CB LEU 7 11.559 -15.938 -5.448 0.000 +ATOM 15 CA LYS 8 12.501 -11.755 -7.590 0.000 +ATOM 16 CB LYS 8 14.229 -11.156 -5.826 0.000 +ATOM 17 CA ASP 9 11.258 -12.233 -11.149 0.000 +ATOM 18 CB ASP 9 10.789 -12.006 -12.776 0.000 +ATOM 19 CA GLY 10 14.115 -14.518 -12.178 0.000 +ATOM 20 CA GLY 11 14.583 -17.131 -14.897 0.000 +ATOM 21 CA PRO 12 12.776 -20.433 -14.376 0.000 +ATOM 22 CB PRO 12 13.748 -20.807 -15.227 0.000 +ATOM 23 CA SER 13 11.882 -20.971 -10.722 0.000 +ATOM 24 CB SER 13 11.817 -20.581 -9.642 0.000 +ATOM 25 CA SER 14 15.516 -21.275 -9.653 0.000 +ATOM 26 CB SER 14 16.129 -21.980 -10.325 0.000 +ATOM 27 CA GLY 15 17.694 -18.191 -10.085 0.000 +ATOM 28 CA ARG 16 19.420 -19.429 -13.235 0.000 +ATOM 29 CB ARG 16 21.568 -18.170 -11.525 0.000 +ATOM 30 CA PRO 17 18.432 -21.050 -16.527 0.000 +ATOM 31 CB PRO 17 19.413 -20.227 -16.937 0.000 +ATOM 32 CA PRO 18 18.288 -24.845 -16.673 0.000 +ATOM 33 CB PRO 18 17.043 -24.591 -17.115 0.000 +ATOM 34 CA PRO 19 21.020 -26.664 -18.588 0.000 +ATOM 35 CB PRO 19 21.444 -27.174 -17.418 0.000 +ATOM 36 CA SER 20 18.578 -29.116 -20.159 0.000 +ATOM 37 CB SER 20 17.617 -29.246 -19.542 0.000 TER CONECT 1 3 2 CONECT 3 5 4