X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40025.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40025.pdb;h=1ed3bfe9b45460c58e5802cc0de78393d5d30ce3;hp=fc74ee24ec8512cea8ef867604a6255f99ad7626;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@025.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@025.pdb index fc74ee2..1ed3bfe 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@025.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@025.pdb @@ -1,42 +1,42 @@ -REMARK GM 25 e 2229133 m 8565 ENERGY -1.81572E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 25 e 1526047 m 6104 ENERGY -1.83425E+02 +HELIX 1 H1 TYR 3 GLY 10 1 7 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 5.362 0.488 0.398 0.000 -ATOM 3 CA LEU 2 4.043 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.839 -5.700 0.281 0.000 -ATOM 5 CA TYR 3 1.606 -4.079 -2.901 0.000 -ATOM 6 CB TYR 3 0.834 -1.718 -2.936 0.000 -ATOM 7 CA ILE 4 4.258 -3.130 -5.452 0.000 -ATOM 8 CB ILE 4 4.474 -1.463 -6.025 0.000 -ATOM 9 CA GLN 5 6.810 -5.454 -3.864 0.000 -ATOM 10 CB GLN 5 7.371 -3.903 -2.348 0.000 -ATOM 11 CA TRP 6 4.174 -8.158 -3.440 0.000 -ATOM 12 CB TRP 6 2.961 -10.247 -2.466 0.000 -ATOM 13 CA LEU 7 2.841 -7.567 -6.949 0.000 -ATOM 14 CB LEU 7 1.173 -6.976 -6.156 0.000 -ATOM 15 CA LYS 8 6.362 -7.425 -8.371 0.000 -ATOM 16 CB LYS 8 6.897 -4.950 -8.578 0.000 -ATOM 17 CA ASP 9 7.370 -10.665 -6.662 0.000 -ATOM 18 CB ASP 9 6.741 -10.800 -5.078 0.000 -ATOM 19 CA GLY 10 4.906 -12.730 -8.688 0.000 -ATOM 20 CA GLY 11 1.181 -12.404 -8.008 0.000 -ATOM 21 CA PRO 12 -0.467 -12.748 -4.602 0.000 -ATOM 22 CB PRO 12 -0.977 -11.506 -4.533 0.000 -ATOM 23 CA SER 13 0.513 -16.406 -4.282 0.000 -ATOM 24 CB SER 13 0.588 -16.999 -5.264 0.000 -ATOM 25 CA SER 14 4.211 -15.622 -3.900 0.000 -ATOM 26 CB SER 14 4.335 -14.479 -3.937 0.000 -ATOM 27 CA GLY 15 6.179 -16.212 -0.703 0.000 -ATOM 28 CA ARG 16 5.166 -12.924 0.910 0.000 -ATOM 29 CB ARG 16 6.204 -10.422 -0.425 0.000 -ATOM 30 CA PRO 17 1.793 -12.006 2.399 0.000 -ATOM 31 CB PRO 17 2.553 -11.045 2.953 0.000 -ATOM 32 CA PRO 18 -1.104 -11.286 0.046 0.000 -ATOM 33 CB PRO 18 -1.710 -12.203 0.821 0.000 -ATOM 34 CA PRO 19 -2.213 -7.672 -0.337 0.000 -ATOM 35 CB PRO 19 -1.056 -7.515 -1.005 0.000 -ATOM 36 CA SER 20 -5.894 -8.552 0.000 0.000 -ATOM 37 CB SER 20 -6.213 -9.522 -0.528 0.000 +ATOM 2 CB ASN 1 4.233 1.466 0.708 0.000 +ATOM 3 CA LEU 2 4.040 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 4.145 -5.697 0.350 0.000 +ATOM 5 CA TYR 3 1.443 -4.089 -2.758 0.000 +ATOM 6 CB TYR 3 0.457 -1.811 -2.839 0.000 +ATOM 7 CA ILE 4 4.013 -3.420 -5.476 0.000 +ATOM 8 CB ILE 4 4.230 -1.817 -6.209 0.000 +ATOM 9 CA GLN 5 6.454 -5.897 -3.943 0.000 +ATOM 10 CB GLN 5 7.485 -4.547 -2.484 0.000 +ATOM 11 CA TRP 6 3.631 -8.331 -3.204 0.000 +ATOM 12 CB TRP 6 3.998 -10.664 -2.105 0.000 +ATOM 13 CA LEU 7 2.149 -7.860 -6.671 0.000 +ATOM 14 CB LEU 7 0.830 -6.455 -6.456 0.000 +ATOM 15 CA LYS 8 5.582 -8.098 -8.284 0.000 +ATOM 16 CB LYS 8 6.155 -5.673 -8.780 0.000 +ATOM 17 CA ASP 9 6.441 -11.250 -6.343 0.000 +ATOM 18 CB ASP 9 7.034 -10.581 -4.886 0.000 +ATOM 19 CA GLY 10 3.666 -13.269 -7.976 0.000 +ATOM 20 CA GLY 11 5.507 -16.583 -7.721 0.000 +ATOM 21 CA PRO 12 4.616 -19.774 -5.859 0.000 +ATOM 22 CB PRO 12 5.782 -20.206 -6.372 0.000 +ATOM 23 CA SER 13 3.966 -20.246 -2.145 0.000 +ATOM 24 CB SER 13 3.991 -19.273 -1.533 0.000 +ATOM 25 CA SER 14 0.226 -20.655 -2.682 0.000 +ATOM 26 CB SER 14 -0.463 -20.027 -2.009 0.000 +ATOM 27 CA GLY 15 0.355 -18.292 -5.654 0.000 +ATOM 28 CA ARG 16 2.364 -15.661 -3.788 0.000 +ATOM 29 CB ARG 16 1.428 -12.806 -4.089 0.000 +ATOM 30 CA PRO 17 5.969 -15.842 -2.599 0.000 +ATOM 31 CB PRO 17 6.053 -15.060 -3.690 0.000 +ATOM 32 CA PRO 18 6.600 -15.751 1.147 0.000 +ATOM 33 CB PRO 18 7.131 -16.960 0.889 0.000 +ATOM 34 CA PRO 19 8.061 -12.569 2.624 0.000 +ATOM 35 CB PRO 19 7.095 -11.822 2.060 0.000 +ATOM 36 CA SER 20 10.390 -14.472 4.947 0.000 +ATOM 37 CB SER 20 9.949 -15.410 5.443 0.000 TER CONECT 1 3 2 CONECT 3 5 4