X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40021.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40021.pdb;h=ef4f9f63c4e9b79f2e5a8844c20f973ef8890cac;hp=ebedd498cfa2bb4e887a2684d66eba90524019ed;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@021.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@021.pdb index ebedd49..ef4f9f6 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@021.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@021.pdb @@ -1,42 +1,42 @@ -REMARK GM 21 e 791036 m 2938 ENERGY -1.80087E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 21 e 1089237 m 4302 ENERGY -1.74161E+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 5.365 0.487 0.388 0.000 -ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.797 -5.687 0.329 0.000 -ATOM 5 CA TYR 3 1.657 -4.076 -2.945 0.000 -ATOM 6 CB TYR 3 0.780 -1.752 -2.988 0.000 -ATOM 7 CA ILE 4 4.334 -3.061 -5.444 0.000 -ATOM 8 CB ILE 4 4.516 -1.397 -6.036 0.000 -ATOM 9 CA GLN 5 6.918 -5.313 -3.803 0.000 -ATOM 10 CB GLN 5 7.353 -3.673 -2.340 0.000 -ATOM 11 CA TRP 6 4.351 -8.088 -3.420 0.000 -ATOM 12 CB TRP 6 3.245 -10.308 -2.621 0.000 -ATOM 13 CA LEU 7 3.050 -7.536 -6.947 0.000 -ATOM 14 CB LEU 7 1.371 -6.889 -6.225 0.000 -ATOM 15 CA LYS 8 6.586 -7.326 -8.323 0.000 -ATOM 16 CB LYS 8 6.996 -4.835 -8.618 0.000 -ATOM 17 CA ASP 9 7.651 -10.496 -6.518 0.000 -ATOM 18 CB ASP 9 7.630 -10.122 -4.850 0.000 -ATOM 19 CA GLY 10 5.440 -12.698 -8.686 0.000 -ATOM 20 CA GLY 11 1.672 -12.690 -8.194 0.000 -ATOM 21 CA PRO 12 -0.125 -13.109 -4.872 0.000 -ATOM 22 CB PRO 12 -1.289 -13.310 -5.516 0.000 -ATOM 23 CA SER 13 1.205 -16.633 -4.366 0.000 -ATOM 24 CB SER 13 1.334 -17.260 -5.321 0.000 -ATOM 25 CA SER 14 4.814 -15.499 -4.006 0.000 -ATOM 26 CB SER 14 4.888 -14.352 -4.024 0.000 -ATOM 27 CA GLY 15 6.868 -16.140 -0.874 0.000 -ATOM 28 CA ARG 16 5.554 -13.109 1.004 0.000 -ATOM 29 CB ARG 16 6.276 -10.408 -0.138 0.000 -ATOM 30 CA PRO 17 2.021 -12.512 2.270 0.000 -ATOM 31 CB PRO 17 2.691 -11.687 3.095 0.000 -ATOM 32 CA PRO 18 -0.595 -11.248 -0.179 0.000 -ATOM 33 CB PRO 18 -1.255 -12.335 0.259 0.000 -ATOM 34 CA PRO 19 -1.754 -7.647 0.187 0.000 -ATOM 35 CB PRO 19 -0.826 -7.436 -0.763 0.000 -ATOM 36 CA SER 20 -5.397 -8.558 -0.399 0.000 -ATOM 37 CB SER 20 -5.573 -9.340 -1.223 0.000 +ATOM 2 CB ASN 1 5.174 0.888 0.399 0.000 +ATOM 3 CA LEU 2 5.492 -3.402 0.000 0.000 +ATOM 4 CB LEU 2 5.500 -4.763 -1.382 0.000 +ATOM 5 CA TYR 3 9.185 -3.912 0.736 0.000 +ATOM 6 CB TYR 3 9.195 -6.260 1.549 0.000 +ATOM 7 CA ILE 4 9.985 -4.663 -2.902 0.000 +ATOM 8 CB ILE 4 9.999 -6.337 -3.497 0.000 +ATOM 9 CA GLN 5 8.122 -1.558 -4.054 0.000 +ATOM 10 CB GLN 5 6.118 -0.777 -3.427 0.000 +ATOM 11 CA TRP 6 9.644 0.479 -1.231 0.000 +ATOM 12 CB TRP 6 9.279 3.058 -1.209 0.000 +ATOM 13 CA LEU 7 13.093 -0.980 -1.880 0.000 +ATOM 14 CB LEU 7 13.163 -2.384 -0.544 0.000 +ATOM 15 CA LYS 8 12.694 -0.511 -5.630 0.000 +ATOM 16 CB LYS 8 11.939 -2.784 -6.479 0.000 +ATOM 17 CA ASP 9 11.826 3.166 -5.217 0.000 +ATOM 18 CB ASP 9 10.121 3.147 -5.098 0.000 +ATOM 19 CA GLY 10 15.240 4.019 -3.783 0.000 +ATOM 20 CA GLY 11 15.289 7.553 -5.177 0.000 +ATOM 21 CA PRO 12 15.717 10.893 -3.416 0.000 +ATOM 22 CB PRO 12 15.585 11.387 -4.660 0.000 +ATOM 23 CA SER 13 13.594 12.396 -0.646 0.000 +ATOM 24 CB SER 13 12.746 11.708 -0.284 0.000 +ATOM 25 CA SER 14 16.245 11.696 1.985 0.000 +ATOM 26 CB SER 14 15.887 11.193 2.955 0.000 +ATOM 27 CA GLY 15 17.312 8.556 0.130 0.000 +ATOM 28 CA ARG 16 13.750 7.302 -0.297 0.000 +ATOM 29 CB ARG 16 11.032 7.502 1.003 0.000 +ATOM 30 CA PRO 17 11.015 8.695 -2.537 0.000 +ATOM 31 CB PRO 17 11.406 7.602 -3.217 0.000 +ATOM 32 CA PRO 18 8.006 10.283 -0.845 0.000 +ATOM 33 CB PRO 18 8.351 11.329 -1.617 0.000 +ATOM 34 CA PRO 19 4.722 8.370 -0.872 0.000 +ATOM 35 CB PRO 19 5.350 7.360 -0.243 0.000 +ATOM 36 CA SER 20 2.671 11.488 -1.587 0.000 +ATOM 37 CB SER 20 3.001 12.441 -1.033 0.000 TER CONECT 1 3 2 CONECT 3 5 4