X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40037.pdb;h=451b27b5c14c766e69dabb13b2659e80325054ad;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hp=5b55ea68716806301df350688f20b453fec96df1;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5;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..451b27b 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 3186885 m 13179 ENERGY -1.84227E+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 4.372 0.276 1.560 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 3.970 -5.718 0.214 0.000 +ATOM 5 CA TYR 3 1.537 -4.083 -2.843 0.000 +ATOM 6 CB TYR 3 0.568 -1.796 -2.794 0.000 +ATOM 7 CA ILE 4 4.178 -3.311 -5.464 0.000 +ATOM 8 CB ILE 4 4.430 -1.699 -6.167 0.000 +ATOM 9 CA GLN 5 6.600 -5.800 -3.922 0.000 +ATOM 10 CB GLN 5 7.469 -4.423 -2.384 0.000 +ATOM 11 CA TRP 6 3.798 -8.319 -3.433 0.000 +ATOM 12 CB TRP 6 3.710 -10.876 -3.926 0.000 +ATOM 13 CA LEU 7 2.480 -7.713 -6.946 0.000 +ATOM 14 CB LEU 7 1.051 -6.485 -6.490 0.000 +ATOM 15 CA LYS 8 5.997 -7.847 -8.379 0.000 +ATOM 16 CB LYS 8 6.808 -5.442 -8.485 0.000 +ATOM 17 CA ASP 9 6.682 -11.212 -6.752 0.000 +ATOM 18 CB ASP 9 7.456 -11.084 -5.233 0.000 +ATOM 19 CA GLY 10 3.492 -12.777 -8.099 0.000 +ATOM 20 CA GLY 11 2.924 -15.111 -11.043 0.000 +ATOM 21 CA PRO 12 5.343 -15.699 -13.914 0.000 +ATOM 22 CB PRO 12 4.460 -16.215 -14.787 0.000 +ATOM 23 CA SER 13 5.626 -12.598 -16.092 0.000 +ATOM 24 CB SER 13 5.856 -12.767 -17.206 0.000 +ATOM 25 CA SER 14 1.839 -12.454 -16.366 0.000 +ATOM 26 CB SER 14 1.291 -13.443 -16.156 0.000 +ATOM 27 CA GLY 15 1.589 -10.973 -12.876 0.000 +ATOM 28 CA ARG 16 5.241 -10.722 -11.856 0.000 +ATOM 29 CB ARG 16 3.645 -8.290 -11.043 0.000 +ATOM 30 CA PRO 17 7.708 -13.471 -10.965 0.000 +ATOM 31 CB PRO 17 8.409 -12.430 -10.482 0.000 +ATOM 32 CA PRO 18 6.669 -16.250 -8.590 0.000 +ATOM 33 CB PRO 18 6.551 -16.892 -9.766 0.000 +ATOM 34 CA PRO 19 8.612 -16.679 -5.353 0.000 +ATOM 35 CB PRO 19 7.642 -15.950 -4.772 0.000 +ATOM 36 CA SER 20 8.578 -20.470 -5.608 0.000 +ATOM 37 CB SER 20 7.586 -20.932 -5.963 0.000 TER CONECT 1 3 2 CONECT 3 5 4