X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40011.pdb;h=ad1cf9490471ffdf9142bef00f6c3b3ac2aa1207;hb=146d1178adc71d967a52adc479882027921b4221;hp=02fe20345ccbd391f6b1e36fbe1f410cf15e9520;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@011.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@011.pdb index 02fe203..ad1cf94 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@011.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@011.pdb @@ -1,42 +1,43 @@ -REMARK GM 11 e 198534 m 718 ENERGY -1.50951E+02 -HELIX 1 H1 ILE 4 PRO 12 1 8 +REMARK GM 11 e 284089 m 1014 ENERGY -1.87340E+02 +SHEET 1 B1 2 ASN 1 TYR 3 0 +SHEET 2 B1 2 TRP 6 LYS 8 -1 N LYS 8 O ASN 1 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 5.269 0.710 0.418 0.000 -ATOM 3 CA LEU 2 5.550 -3.373 0.000 0.000 -ATOM 4 CB LEU 2 4.488 -4.864 -0.641 0.000 -ATOM 5 CA TYR 3 9.155 -3.777 1.131 0.000 -ATOM 6 CB TYR 3 9.440 -1.453 1.961 0.000 -ATOM 7 CA ILE 4 11.646 -6.605 0.643 0.000 -ATOM 8 CB ILE 4 13.018 -6.423 -0.470 0.000 -ATOM 9 CA GLN 5 10.388 -8.495 3.690 0.000 -ATOM 10 CB GLN 5 10.648 -7.454 5.656 0.000 -ATOM 11 CA TRP 6 6.785 -7.991 2.591 0.000 -ATOM 12 CB TRP 6 4.514 -9.048 1.876 0.000 -ATOM 13 CA LEU 7 7.604 -9.029 -0.972 0.000 -ATOM 14 CB LEU 7 8.254 -7.551 -2.045 0.000 -ATOM 15 CA LYS 8 9.385 -12.146 0.275 0.000 -ATOM 16 CB LYS 8 11.748 -11.352 -0.220 0.000 -ATOM 17 CA ASP 9 6.576 -12.903 2.719 0.000 -ATOM 18 CB ASP 9 6.761 -11.872 4.069 0.000 -ATOM 19 CA GLY 10 3.985 -13.280 -0.036 0.000 -ATOM 20 CA GLY 11 6.346 -14.877 -2.548 0.000 -ATOM 21 CA PRO 12 8.025 -18.286 -2.573 0.000 -ATOM 22 CB PRO 12 8.658 -17.824 -3.666 0.000 -ATOM 23 CA SER 13 9.674 -17.678 0.796 0.000 -ATOM 24 CB SER 13 9.908 -16.583 1.057 0.000 -ATOM 25 CA SER 14 6.367 -17.902 2.654 0.000 -ATOM 26 CB SER 14 5.681 -16.998 2.468 0.000 -ATOM 27 CA GLY 15 4.716 -20.159 0.080 0.000 -ATOM 28 CA ARG 16 2.123 -17.613 -1.031 0.000 -ATOM 29 CB ARG 16 0.717 -15.112 -0.088 0.000 -ATOM 30 CA PRO 17 0.718 -17.178 -4.535 0.000 -ATOM 31 CB PRO 17 -0.368 -16.895 -3.794 0.000 -ATOM 32 CA PRO 18 2.757 -15.152 -7.020 0.000 -ATOM 33 CB PRO 18 3.856 -15.715 -6.487 0.000 -ATOM 34 CA PRO 19 -0.245 -14.476 -9.249 0.000 -ATOM 35 CB PRO 19 -1.042 -15.015 -8.309 0.000 -ATOM 36 CA SER 20 -0.224 -10.749 -8.506 0.000 -ATOM 37 CB SER 20 -0.554 -10.453 -7.445 0.000 +ATOM 2 CB ASN 1 4.341 0.212 1.580 0.000 +ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 3.718 -4.927 1.539 0.000 +ATOM 5 CA TYR 3 4.962 -5.463 -3.287 0.000 +ATOM 6 CB TYR 3 5.153 -4.798 -5.672 0.000 +ATOM 7 CA ILE 4 5.495 -8.849 -1.647 0.000 +ATOM 8 CB ILE 4 5.518 -9.185 0.097 0.000 +ATOM 9 CA GLN 5 1.898 -9.965 -2.156 0.000 +ATOM 10 CB GLN 5 1.518 -11.147 -0.291 0.000 +ATOM 11 CA TRP 6 1.049 -7.026 -4.410 0.000 +ATOM 12 CB TRP 6 1.429 -4.992 -5.993 0.000 +ATOM 13 CA LEU 7 -0.319 -4.879 -1.589 0.000 +ATOM 14 CB LEU 7 -0.644 -5.886 0.036 0.000 +ATOM 15 CA LYS 8 0.620 -1.674 -3.403 0.000 +ATOM 16 CB LYS 8 3.153 -1.635 -3.600 0.000 +ATOM 17 CA ASP 9 -2.181 -2.088 -5.938 0.000 +ATOM 18 CB ASP 9 -3.435 -2.610 -6.975 0.000 +ATOM 19 CA GLY 10 -4.598 0.114 -4.002 0.000 +ATOM 20 CA GLY 11 -1.997 2.655 -2.898 0.000 +ATOM 21 CA PRO 12 -0.117 5.336 -4.826 0.000 +ATOM 22 CB PRO 12 0.641 5.504 -3.727 0.000 +ATOM 23 CA SER 13 1.529 2.761 -7.085 0.000 +ATOM 24 CB SER 13 1.600 1.764 -6.516 0.000 +ATOM 25 CA SER 14 -1.758 1.907 -8.790 0.000 +ATOM 26 CB SER 14 -2.424 1.407 -7.997 0.000 +ATOM 27 CA GLY 15 -3.296 5.356 -8.364 0.000 +ATOM 28 CA ARG 16 -6.029 4.273 -5.957 0.000 +ATOM 29 CB ARG 16 -4.162 5.562 -3.965 0.000 +ATOM 30 CA PRO 17 -7.858 6.358 -3.359 0.000 +ATOM 31 CB PRO 17 -8.889 5.656 -3.861 0.000 +ATOM 32 CA PRO 18 -6.490 6.371 0.186 0.000 +ATOM 33 CB PRO 18 -5.883 7.486 -0.260 0.000 +ATOM 34 CA PRO 19 -8.517 4.585 2.857 0.000 +ATOM 35 CB PRO 19 -7.504 3.738 3.115 0.000 +ATOM 36 CA SER 20 -8.040 7.380 5.387 0.000 +ATOM 37 CB SER 20 -6.981 7.816 5.486 0.000 TER CONECT 1 3 2 CONECT 3 5 4