X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40047.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40047.pdb;h=f78a0a260036e9ba3d429e2b8dbd1f402b9583e4;hp=ede69ed41b89832d0a6db9d7bab542f72be2e8eb;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@047.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@047.pdb index ede69ed..f78a0a2 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@047.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@047.pdb @@ -1,44 +1,44 @@ -REMARK GM 47 e 5779184 m 24450 ENERGY -1.85201E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 47 e 5321351 m 23343 ENERGY -2.13652E+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 5.352 0.503 0.417 0.000 -ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.057 -5.730 -0.052 0.000 -ATOM 5 CA TYR 3 1.505 -4.081 -2.814 0.000 -ATOM 6 CB TYR 3 0.569 -1.786 -2.646 0.000 -ATOM 7 CA ILE 4 4.084 -3.158 -5.448 0.000 -ATOM 8 CB ILE 4 4.303 -1.511 -6.073 0.000 -ATOM 9 CA GLN 5 6.577 -5.668 -4.058 0.000 -ATOM 10 CB GLN 5 7.520 -4.295 -2.561 0.000 -ATOM 11 CA TRP 6 3.830 -8.260 -3.636 0.000 -ATOM 12 CB TRP 6 4.721 -10.699 -3.418 0.000 -ATOM 13 CA LEU 7 2.398 -7.479 -7.068 0.000 -ATOM 14 CB LEU 7 0.955 -6.305 -6.521 0.000 -ATOM 15 CA LYS 8 5.872 -7.467 -8.608 0.000 -ATOM 16 CB LYS 8 6.701 -5.066 -8.577 0.000 -ATOM 17 CA ASP 9 6.648 -10.916 -7.213 0.000 -ATOM 18 CB ASP 9 7.771 -10.739 -5.937 0.000 -ATOM 19 CA GLY 10 3.498 -12.465 -8.667 0.000 -ATOM 20 CA GLY 11 2.999 -14.563 -11.796 0.000 -ATOM 21 CA PRO 12 5.487 -14.898 -14.649 0.000 -ATOM 22 CB PRO 12 4.635 -15.377 -15.574 0.000 -ATOM 23 CA SER 13 5.724 -11.650 -16.606 0.000 -ATOM 24 CB SER 13 5.986 -11.736 -17.722 0.000 -ATOM 25 CA SER 14 1.942 -11.607 -16.970 0.000 -ATOM 26 CB SER 14 1.421 -12.626 -16.860 0.000 -ATOM 27 CA GLY 15 1.560 -10.425 -13.378 0.000 -ATOM 28 CA ARG 16 5.185 -10.093 -12.290 0.000 -ATOM 29 CB ARG 16 3.485 -7.816 -11.268 0.000 -ATOM 30 CA PRO 17 7.724 -12.810 -11.505 0.000 -ATOM 31 CB PRO 17 8.363 -11.788 -10.910 0.000 -ATOM 32 CA PRO 18 6.743 -15.795 -9.367 0.000 -ATOM 33 CB PRO 18 6.536 -16.349 -10.575 0.000 -ATOM 34 CA PRO 19 9.205 -17.032 -6.750 0.000 -ATOM 35 CB PRO 19 8.693 -16.098 -5.930 0.000 -ATOM 36 CA SER 20 9.779 -20.329 -8.552 0.000 -ATOM 37 CB SER 20 8.853 -20.768 -9.074 0.000 +ATOM 2 CB ASN 1 4.379 0.214 1.567 0.000 +ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.330 -4.666 1.155 0.000 +ATOM 5 CA TYR 3 1.486 -4.122 -2.793 0.000 +ATOM 6 CB TYR 3 -0.443 -3.082 -3.963 0.000 +ATOM 7 CA ILE 4 2.571 -7.678 -3.578 0.000 +ATOM 8 CB ILE 4 4.071 -7.947 -2.666 0.000 +ATOM 9 CA GLN 5 0.649 -9.077 -0.613 0.000 +ATOM 10 CB GLN 5 2.122 -9.547 1.007 0.000 +ATOM 11 CA TRP 6 -2.336 -6.856 -1.390 0.000 +ATOM 12 CB TRP 6 -3.398 -4.479 -1.477 0.000 +ATOM 13 CA LEU 7 -2.324 -7.886 -5.048 0.000 +ATOM 14 CB LEU 7 -2.595 -6.467 -6.341 0.000 +ATOM 15 CA LYS 8 -1.691 -11.518 -4.127 0.000 +ATOM 16 CB LYS 8 -1.155 -11.751 -1.655 0.000 +ATOM 17 CA ASP 9 -4.850 -11.663 -2.020 0.000 +ATOM 18 CB ASP 9 -6.226 -11.717 -1.008 0.000 +ATOM 19 CA GLY 10 -7.135 -11.714 -5.055 0.000 +ATOM 20 CA GLY 11 -8.946 -14.670 -6.612 0.000 +ATOM 21 CA PRO 12 -8.135 -18.334 -6.018 0.000 +ATOM 22 CB PRO 12 -8.842 -18.824 -7.052 0.000 +ATOM 23 CA SER 13 -4.839 -19.270 -7.661 0.000 +ATOM 24 CB SER 13 -4.748 -20.347 -8.053 0.000 +ATOM 25 CA SER 14 -6.064 -17.789 -10.939 0.000 +ATOM 26 CB SER 14 -7.206 -17.664 -10.992 0.000 +ATOM 27 CA GLY 15 -5.404 -14.274 -9.654 0.000 +ATOM 28 CA ARG 16 -3.989 -14.922 -6.187 0.000 +ATOM 29 CB ARG 16 -1.602 -14.136 -7.863 0.000 +ATOM 30 CA PRO 17 -5.711 -16.186 -3.044 0.000 +ATOM 31 CB PRO 17 -4.683 -15.568 -2.434 0.000 +ATOM 32 CA PRO 18 -9.078 -14.781 -1.981 0.000 +ATOM 33 CB PRO 18 -9.553 -15.814 -2.700 0.000 +ATOM 34 CA PRO 19 -9.832 -14.447 1.729 0.000 +ATOM 35 CB PRO 19 -10.239 -13.209 1.394 0.000 +ATOM 36 CA SER 20 -12.553 -17.097 1.622 0.000 +ATOM 37 CB SER 20 -13.228 -17.098 0.691 0.000 TER CONECT 1 3 2 CONECT 3 5 4