X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40037.pdb;h=d5d6c1ef520a45922a10b0366e5c5ed269ef4b76;hb=46f3f544d5a60812e2e11e03b619903f2ed052eb;hp=5b55ea68716806301df350688f20b453fec96df1;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@037.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@037.pdb index 5b55ea6..d5d6c1e 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@037.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@037.pdb @@ -1,42 +1,44 @@ -REMARK GM 37 e 7892685 m 31774 ENERGY -1.86522E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 37 e 3854335 m 16605 ENERGY -2.13252E+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 4.369 0.266 1.563 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 3.812 -5.682 0.371 0.000 -ATOM 5 CA TYR 3 1.477 -4.088 -2.789 0.000 -ATOM 6 CB TYR 3 0.570 -1.776 -2.823 0.000 -ATOM 7 CA ILE 4 4.026 -3.183 -5.458 0.000 -ATOM 8 CB ILE 4 4.197 -1.531 -6.088 0.000 -ATOM 9 CA GLN 5 6.599 -5.579 -4.015 0.000 -ATOM 10 CB GLN 5 7.351 -6.457 -2.097 0.000 -ATOM 11 CA TRP 6 3.928 -8.222 -3.451 0.000 -ATOM 12 CB TRP 6 3.170 -10.402 -2.242 0.000 -ATOM 13 CA LEU 7 2.403 -7.598 -6.875 0.000 -ATOM 14 CB LEU 7 0.880 -6.547 -6.298 0.000 -ATOM 15 CA LYS 8 5.835 -7.564 -8.507 0.000 -ATOM 16 CB LYS 8 6.636 -5.152 -8.482 0.000 -ATOM 17 CA ASP 9 6.757 -10.933 -7.011 0.000 -ATOM 18 CB ASP 9 6.934 -10.493 -5.370 0.000 -ATOM 19 CA GLY 10 4.641 -12.879 -9.497 0.000 -ATOM 20 CA GLY 11 1.241 -14.571 -9.377 0.000 -ATOM 21 CA PRO 12 2.265 -16.999 -6.640 0.000 -ATOM 22 CB PRO 12 3.360 -17.281 -7.368 0.000 -ATOM 23 CA SER 13 3.396 -14.132 -4.416 0.000 -ATOM 24 CB SER 13 3.900 -13.287 -5.011 0.000 -ATOM 25 CA SER 14 -0.046 -12.531 -4.595 0.000 -ATOM 26 CB SER 14 0.422 -11.595 -5.071 0.000 -ATOM 27 CA GLY 15 -1.818 -15.757 -3.648 0.000 -ATOM 28 CA ARG 16 0.491 -16.567 -0.740 0.000 -ATOM 29 CB ARG 16 2.910 -16.875 -2.521 0.000 -ATOM 30 CA PRO 17 0.737 -14.507 2.444 0.000 -ATOM 31 CB PRO 17 1.120 -15.722 2.877 0.000 -ATOM 32 CA PRO 18 2.381 -11.089 2.218 0.000 -ATOM 33 CB PRO 18 1.275 -10.707 2.881 0.000 -ATOM 34 CA PRO 19 5.877 -10.700 3.655 0.000 -ATOM 35 CB PRO 19 6.201 -10.283 2.417 0.000 -ATOM 36 CA SER 20 4.954 -7.548 5.567 0.000 -ATOM 37 CB SER 20 4.312 -6.794 4.983 0.000 +ATOM 4 CB LEU 2 5.299 -4.664 1.191 0.000 +ATOM 5 CA TYR 3 1.576 -4.116 -2.874 0.000 +ATOM 6 CB TYR 3 -0.321 -3.080 -4.098 0.000 +ATOM 7 CA ILE 4 2.701 -7.662 -3.646 0.000 +ATOM 8 CB ILE 4 4.173 -7.927 -2.688 0.000 +ATOM 9 CA GLN 5 0.688 -9.088 -0.755 0.000 +ATOM 10 CB GLN 5 2.111 -9.549 0.912 0.000 +ATOM 11 CA TRP 6 -2.278 -6.875 -1.616 0.000 +ATOM 12 CB TRP 6 -3.366 -4.510 -1.727 0.000 +ATOM 13 CA LEU 7 -2.144 -7.881 -5.278 0.000 +ATOM 14 CB LEU 7 -2.377 -6.456 -6.571 0.000 +ATOM 15 CA LYS 8 -1.528 -11.517 -4.359 0.000 +ATOM 16 CB LYS 8 -1.060 -11.752 -1.873 0.000 +ATOM 17 CA ASP 9 -4.755 -11.689 -2.361 0.000 +ATOM 18 CB ASP 9 -6.173 -11.732 -1.408 0.000 +ATOM 19 CA GLY 10 -6.934 -11.747 -5.473 0.000 +ATOM 20 CA GLY 11 -8.682 -14.703 -7.099 0.000 +ATOM 21 CA PRO 12 -7.844 -18.365 -6.527 0.000 +ATOM 22 CB PRO 12 -8.995 -18.546 -7.198 0.000 +ATOM 23 CA SER 13 -4.457 -19.356 -7.937 0.000 +ATOM 24 CB SER 13 -4.348 -20.444 -8.294 0.000 +ATOM 25 CA SER 14 -5.485 -17.951 -11.315 0.000 +ATOM 26 CB SER 14 -6.624 -17.861 -11.448 0.000 +ATOM 27 CA GLY 15 -5.009 -14.402 -10.043 0.000 +ATOM 28 CA ARG 16 -3.739 -14.948 -6.504 0.000 +ATOM 29 CB ARG 16 -1.305 -14.117 -8.085 0.000 +ATOM 30 CA PRO 17 -5.554 -16.213 -3.413 0.000 +ATOM 31 CB PRO 17 -4.547 -15.586 -2.778 0.000 +ATOM 32 CA PRO 18 -8.975 -14.843 -2.487 0.000 +ATOM 33 CB PRO 18 -9.440 -15.955 -3.085 0.000 +ATOM 34 CA PRO 19 -9.856 -14.423 1.185 0.000 +ATOM 35 CB PRO 19 -10.273 -13.205 0.797 0.000 +ATOM 36 CA SER 20 -12.514 -17.136 1.068 0.000 +ATOM 37 CB SER 20 -13.155 -17.179 0.115 0.000 TER CONECT 1 3 2 CONECT 3 5 4