X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40043.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40043.pdb;h=a50d943422cd655e54c720e7ec4039a15cf12e2f;hp=254f175d5a2407bd4f0974d6ec92259af08049b2;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@043.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@043.pdb index 254f175..a50d943 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@043.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@043.pdb @@ -1,44 +1,44 @@ -REMARK GM 43 e 5027544 m 21184 ENERGY -1.85156E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 43 e 5188792 m 22729 ENERGY -2.13441E+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 5.353 0.503 0.415 0.000 -ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.031 -5.731 0.000 0.000 -ATOM 5 CA TYR 3 1.518 -4.080 -2.826 0.000 -ATOM 6 CB TYR 3 0.555 -1.796 -2.672 0.000 -ATOM 7 CA ILE 4 4.113 -3.171 -5.448 0.000 -ATOM 8 CB ILE 4 4.331 -1.520 -6.064 0.000 -ATOM 9 CA GLN 5 6.590 -5.687 -4.042 0.000 -ATOM 10 CB GLN 5 7.522 -4.338 -2.516 0.000 -ATOM 11 CA TRP 6 3.827 -8.257 -3.593 0.000 -ATOM 12 CB TRP 6 4.653 -10.689 -3.155 0.000 -ATOM 13 CA LEU 7 2.396 -7.499 -7.031 0.000 -ATOM 14 CB LEU 7 0.967 -6.278 -6.555 0.000 -ATOM 15 CA LYS 8 5.870 -7.491 -8.570 0.000 -ATOM 16 CB LYS 8 6.782 -5.122 -8.445 0.000 -ATOM 17 CA ASP 9 6.607 -10.979 -7.256 0.000 -ATOM 18 CB ASP 9 7.584 -10.619 -5.901 0.000 -ATOM 19 CA GLY 10 3.464 -12.468 -8.786 0.000 -ATOM 20 CA GLY 11 2.965 -14.446 -11.992 0.000 -ATOM 21 CA PRO 12 5.438 -14.687 -14.868 0.000 -ATOM 22 CB PRO 12 4.580 -15.108 -15.814 0.000 -ATOM 23 CA SER 13 5.754 -11.365 -16.686 0.000 -ATOM 24 CB SER 13 6.026 -11.410 -17.802 0.000 -ATOM 25 CA SER 14 1.977 -11.238 -17.083 0.000 -ATOM 26 CB SER 14 1.433 -12.250 -17.020 0.000 -ATOM 27 CA GLY 15 1.581 -10.205 -13.448 0.000 -ATOM 28 CA ARG 16 5.192 -9.986 -12.285 0.000 -ATOM 29 CB ARG 16 3.517 -7.696 -11.249 0.000 -ATOM 30 CA PRO 17 7.712 -12.754 -11.632 0.000 -ATOM 31 CB PRO 17 8.341 -11.783 -10.945 0.000 -ATOM 32 CA PRO 18 6.673 -15.845 -9.682 0.000 -ATOM 33 CB PRO 18 6.666 -16.342 -10.932 0.000 -ATOM 34 CA PRO 19 8.439 -16.606 -6.405 0.000 -ATOM 35 CB PRO 19 7.863 -15.497 -5.907 0.000 -ATOM 36 CA SER 20 8.988 -20.255 -7.312 0.000 -ATOM 37 CB SER 20 8.118 -20.769 -7.861 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 5.297 -4.665 1.191 0.000 +ATOM 5 CA TYR 3 1.576 -4.116 -2.874 0.000 +ATOM 6 CB TYR 3 -0.320 -3.079 -4.099 0.000 +ATOM 7 CA ILE 4 2.699 -7.663 -3.644 0.000 +ATOM 8 CB ILE 4 4.171 -7.930 -2.686 0.000 +ATOM 9 CA GLN 5 0.690 -9.086 -0.750 0.000 +ATOM 10 CB GLN 5 2.111 -9.555 0.917 0.000 +ATOM 11 CA TRP 6 -2.278 -6.873 -1.609 0.000 +ATOM 12 CB TRP 6 -3.347 -4.501 -1.718 0.000 +ATOM 13 CA LEU 7 -2.146 -7.882 -5.270 0.000 +ATOM 14 CB LEU 7 -2.383 -6.457 -6.563 0.000 +ATOM 15 CA LYS 8 -1.522 -11.516 -4.351 0.000 +ATOM 16 CB LYS 8 -1.074 -11.761 -1.861 0.000 +ATOM 17 CA ASP 9 -4.745 -11.690 -2.344 0.000 +ATOM 18 CB ASP 9 -6.168 -11.718 -1.399 0.000 +ATOM 19 CA GLY 10 -6.934 -11.729 -5.450 0.000 +ATOM 20 CA GLY 11 -8.698 -14.681 -7.067 0.000 +ATOM 21 CA PRO 12 -7.894 -18.346 -6.463 0.000 +ATOM 22 CB PRO 12 -8.566 -18.838 -7.519 0.000 +ATOM 23 CA SER 13 -4.553 -19.275 -8.018 0.000 +ATOM 24 CB SER 13 -4.451 -20.351 -8.411 0.000 +ATOM 25 CA SER 14 -5.689 -17.783 -11.323 0.000 +ATOM 26 CB SER 14 -6.829 -17.656 -11.407 0.000 +ATOM 27 CA GLY 15 -5.059 -14.272 -10.012 0.000 +ATOM 28 CA ARG 16 -3.741 -14.921 -6.508 0.000 +ATOM 29 CB ARG 16 -1.307 -14.118 -8.105 0.000 +ATOM 30 CA PRO 17 -5.564 -16.207 -3.431 0.000 +ATOM 31 CB PRO 17 -4.564 -15.585 -2.781 0.000 +ATOM 32 CA PRO 18 -8.969 -14.847 -2.434 0.000 +ATOM 33 CB PRO 18 -9.459 -15.810 -3.235 0.000 +ATOM 34 CA PRO 19 -10.136 -15.085 1.174 0.000 +ATOM 35 CB PRO 19 -9.987 -13.749 1.201 0.000 +ATOM 36 CA SER 20 -13.653 -16.125 0.181 0.000 +ATOM 37 CB SER 20 -14.120 -15.566 -0.709 0.000 TER CONECT 1 3 2 CONECT 3 5 4