X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40015.pdb;h=ae26438fa21019868216046cef2234ec78b4cfb0;hb=7bb45761e592e3631013f7f09a37c57068707c48;hp=6a970e5c807825a4fe048335eac9d82193cc3f3d;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@015.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@015.pdb index 6a970e5..ae26438 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@015.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@015.pdb @@ -1,43 +1,45 @@ -REMARK GM 15 e 287322 m 1047 ENERGY -1.67919E+02 -SHEET 1 B1 2 ASN 1 TYR 3 0 -SHEET 2 B1 2 TRP 6 LYS 8 -1 N LYS 8 O ASN 1 +REMARK GM 15 e 612853 m 2321 ENERGY -2.04363E+02 +SHEET 1 B1 2 GLN 5 LEU 7 0 +SHEET 2 B1 2 GLY 10 PRO 12 -1 N PRO 12 O GLN 5 +SHEET 1 B2 2 ASP 9 GLY 11 0 +SHEET 2 B2 2 SER 14 ARG 16 -1 N ARG 16 O ASP 9 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.242 1.460 0.714 0.000 -ATOM 3 CA LEU 2 4.040 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.528 -5.498 0.767 0.000 -ATOM 5 CA TYR 3 5.109 -5.329 -3.307 0.000 -ATOM 6 CB TYR 3 7.547 -4.891 -3.494 0.000 -ATOM 7 CA ILE 4 5.848 -8.692 -1.698 0.000 -ATOM 8 CB ILE 4 7.512 -9.235 -1.401 0.000 -ATOM 9 CA GLN 5 2.199 -9.755 -1.715 0.000 -ATOM 10 CB GLN 5 0.286 -8.850 -0.981 0.000 -ATOM 11 CA TRP 6 1.323 -7.217 -4.405 0.000 -ATOM 12 CB TRP 6 3.003 -9.133 -4.947 0.000 -ATOM 13 CA LEU 7 -0.148 -4.744 -1.922 0.000 -ATOM 14 CB LEU 7 -0.824 -3.978 -0.275 0.000 -ATOM 15 CA LYS 8 1.002 -1.780 -4.003 0.000 -ATOM 16 CB LYS 8 3.491 -1.583 -3.531 0.000 -ATOM 17 CA ASP 9 -1.230 -2.713 -6.933 0.000 -ATOM 18 CB ASP 9 -1.667 -4.245 -6.314 0.000 -ATOM 19 CA GLY 10 -4.203 -0.831 -5.498 0.000 -ATOM 20 CA GLY 11 -5.600 -3.839 -3.644 0.000 -ATOM 21 CA PRO 12 -3.814 -6.900 -2.273 0.000 -ATOM 22 CB PRO 12 -4.913 -6.907 -1.497 0.000 -ATOM 23 CA SER 13 -2.064 -9.098 -4.831 0.000 -ATOM 24 CB SER 13 -1.589 -8.681 -5.792 0.000 -ATOM 25 CA SER 14 -0.164 -12.340 -4.268 0.000 -ATOM 26 CB SER 14 -0.845 -13.267 -4.301 0.000 -ATOM 27 CA GLY 15 2.409 -13.616 -6.757 0.000 -ATOM 28 CA ARG 16 1.548 -15.040 -10.174 0.000 -ATOM 29 CB ARG 16 2.061 -17.920 -10.925 0.000 -ATOM 30 CA PRO 17 -1.743 -16.653 -11.176 0.000 -ATOM 31 CB PRO 17 -1.430 -15.996 -12.307 0.000 -ATOM 32 CA PRO 18 -2.263 -20.308 -10.276 0.000 -ATOM 33 CB PRO 18 -3.425 -19.855 -9.773 0.000 -ATOM 34 CA PRO 19 -2.263 -22.849 -13.102 0.000 -ATOM 35 CB PRO 19 -1.001 -22.987 -12.660 0.000 -ATOM 36 CA SER 20 -5.498 -24.729 -13.768 0.000 -ATOM 37 CB SER 20 -5.800 -24.692 -14.877 0.000 +ATOM 2 CB ASN 1 4.262 1.424 0.771 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.074 -4.992 1.118 0.000 +ATOM 5 CA TYR 3 1.468 -4.133 -2.777 0.000 +ATOM 6 CB TYR 3 -0.097 -2.513 -3.826 0.000 +ATOM 7 CA ILE 4 2.455 -7.737 -3.464 0.000 +ATOM 8 CB ILE 4 3.743 -8.578 -2.576 0.000 +ATOM 9 CA GLN 5 0.556 -9.024 -0.434 0.000 +ATOM 10 CB GLN 5 0.718 -8.414 1.715 0.000 +ATOM 11 CA TRP 6 -2.327 -6.636 -1.093 0.000 +ATOM 12 CB TRP 6 -3.758 -4.472 -0.862 0.000 +ATOM 13 CA LEU 7 -2.763 -7.830 -4.674 0.000 +ATOM 14 CB LEU 7 -2.349 -6.305 -5.798 0.000 +ATOM 15 CA LYS 8 -2.952 -11.479 -3.629 0.000 +ATOM 16 CB LYS 8 -0.931 -11.354 -2.094 0.000 +ATOM 17 CA ASP 9 -6.589 -11.663 -4.715 0.000 +ATOM 18 CB ASP 9 -7.871 -11.764 -3.589 0.000 +ATOM 19 CA GLY 10 -7.069 -7.977 -3.924 0.000 +ATOM 20 CA GLY 11 -5.925 -8.336 -0.318 0.000 +ATOM 21 CA PRO 12 -4.416 -11.772 0.280 0.000 +ATOM 22 CB PRO 12 -3.519 -11.173 1.084 0.000 +ATOM 23 CA SER 13 -7.784 -13.297 -0.597 0.000 +ATOM 24 CB SER 13 -8.202 -14.035 0.180 0.000 +ATOM 25 CA SER 14 -9.697 -10.253 0.636 0.000 +ATOM 26 CB SER 14 -8.897 -10.187 1.460 0.000 +ATOM 27 CA GLY 15 -11.154 -9.313 -2.745 0.000 +ATOM 28 CA ARG 16 -11.924 -12.874 -3.827 0.000 +ATOM 29 CB ARG 16 -10.694 -11.552 -6.248 0.000 +ATOM 30 CA PRO 17 -14.854 -14.753 -2.304 0.000 +ATOM 31 CB PRO 17 -14.810 -15.285 -3.539 0.000 +ATOM 32 CA PRO 18 -14.400 -16.242 1.163 0.000 +ATOM 33 CB PRO 18 -15.504 -15.513 1.408 0.000 +ATOM 34 CA PRO 19 -14.084 -20.017 1.456 0.000 +ATOM 35 CB PRO 19 -12.811 -19.829 1.848 0.000 +ATOM 36 CA SER 20 -16.332 -20.176 4.515 0.000 +ATOM 37 CB SER 20 -16.161 -19.378 5.325 0.000 TER CONECT 1 3 2 CONECT 3 5 4