X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40004.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40004.pdb;h=48052413cba5aa150559e50fb19bbecc9c0333ea;hp=22802acf7de16aee8e4afdfd031e8e6b2802951e;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@004.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@004.pdb index 22802ac..4805241 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@004.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@004.pdb @@ -1,41 +1,41 @@ -REMARK GM 4 e 3696 m 14 ENERGY -1.03107E+02 +REMARK GM 4 e 1661 m 6 ENERGY -1.26342E+02 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 5.339 0.487 0.479 0.000 +ATOM 2 CB ASN 1 5.337 0.493 0.480 0.000 ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.903 -4.354 1.644 0.000 -ATOM 5 CA TYR 3 1.284 -4.145 -2.590 0.000 -ATOM 6 CB TYR 3 -0.629 -4.863 -1.177 0.000 -ATOM 7 CA ILE 4 1.746 -3.628 -6.326 0.000 -ATOM 8 CB ILE 4 3.344 -3.336 -7.044 0.000 -ATOM 9 CA GLN 5 -0.858 -4.700 -8.878 0.000 -ATOM 10 CB GLN 5 -2.801 -4.881 -9.976 0.000 -ATOM 11 CA TRP 6 -0.274 -4.860 -12.629 0.000 -ATOM 12 CB TRP 6 2.112 -3.970 -12.082 0.000 -ATOM 13 CA LEU 7 -2.933 -4.734 -15.342 0.000 -ATOM 14 CB LEU 7 -2.385 -3.205 -16.402 0.000 -ATOM 15 CA LYS 8 -5.287 -7.639 -16.015 0.000 -ATOM 16 CB LYS 8 -5.103 -8.136 -13.530 0.000 -ATOM 17 CA ASP 9 -7.228 -8.271 -19.220 0.000 -ATOM 18 CB ASP 9 -6.378 -9.362 -20.224 0.000 -ATOM 19 CA GLY 10 -10.230 -10.601 -19.284 0.000 -ATOM 20 CA GLY 11 -12.565 -11.929 -21.972 0.000 -ATOM 21 CA PRO 12 -15.334 -10.158 -23.880 0.000 -ATOM 22 CB PRO 12 -15.400 -11.370 -24.459 0.000 -ATOM 23 CA SER 13 -17.993 -8.073 -22.142 0.000 -ATOM 24 CB SER 13 -18.367 -8.408 -21.107 0.000 -ATOM 25 CA SER 14 -18.461 -4.307 -22.330 0.000 -ATOM 26 CB SER 14 -19.574 -4.018 -22.313 0.000 -ATOM 27 CA GLY 15 -17.343 -1.740 -19.760 0.000 -ATOM 28 CA ARG 16 -18.469 1.766 -18.826 0.000 -ATOM 29 CB ARG 16 -20.725 0.081 -17.735 0.000 -ATOM 30 CA PRO 17 -16.734 5.049 -19.637 0.000 -ATOM 31 CB PRO 17 -18.024 5.403 -19.769 0.000 -ATOM 32 CA PRO 18 -14.006 6.252 -17.281 0.000 -ATOM 33 CB PRO 18 -13.295 6.337 -18.419 0.000 -ATOM 34 CA PRO 19 -14.717 9.310 -15.140 0.000 -ATOM 35 CB PRO 19 -14.847 8.343 -14.215 0.000 -ATOM 36 CA SER 20 -12.583 12.402 -15.709 0.000 -ATOM 37 CB SER 20 -13.219 13.348 -15.863 0.000 +ATOM 4 CB LEU 2 5.308 -4.092 1.438 0.000 +ATOM 5 CA TYR 3 1.321 -4.143 -2.629 0.000 +ATOM 6 CB TYR 3 -0.790 -4.706 -1.447 0.000 +ATOM 7 CA ILE 4 1.984 -3.713 -6.346 0.000 +ATOM 8 CB ILE 4 3.575 -3.378 -7.059 0.000 +ATOM 9 CA GLN 5 -0.447 -4.946 -8.994 0.000 +ATOM 10 CB GLN 5 -2.542 -5.164 -9.755 0.000 +ATOM 11 CA TRP 6 0.267 -5.129 -12.722 0.000 +ATOM 12 CB TRP 6 2.255 -3.605 -13.438 0.000 +ATOM 13 CA LEU 7 -2.280 -5.327 -15.535 0.000 +ATOM 14 CB LEU 7 -1.934 -4.176 -17.057 0.000 +ATOM 15 CA LYS 8 -4.403 -8.469 -15.779 0.000 +ATOM 16 CB LYS 8 -3.819 -8.478 -13.306 0.000 +ATOM 17 CA ASP 9 -6.194 -9.906 -18.807 0.000 +ATOM 18 CB ASP 9 -5.441 -11.243 -19.560 0.000 +ATOM 19 CA GLY 10 -9.117 -12.304 -18.423 0.000 +ATOM 20 CA GLY 11 -11.277 -14.323 -20.810 0.000 +ATOM 21 CA PRO 12 -13.998 -13.165 -23.196 0.000 +ATOM 22 CB PRO 12 -13.973 -14.481 -23.473 0.000 +ATOM 23 CA SER 13 -16.792 -10.832 -22.105 0.000 +ATOM 24 CB SER 13 -17.526 -10.480 -21.292 0.000 +ATOM 25 CA SER 14 -17.359 -7.236 -23.193 0.000 +ATOM 26 CB SER 14 -18.482 -6.997 -23.256 0.000 +ATOM 27 CA GLY 15 -16.400 -4.104 -21.265 0.000 +ATOM 28 CA ARG 16 -17.628 -0.509 -21.201 0.000 +ATOM 29 CB ARG 16 -19.200 -1.800 -18.969 0.000 +ATOM 30 CA PRO 17 -16.001 2.547 -22.769 0.000 +ATOM 31 CB PRO 17 -17.302 2.842 -22.942 0.000 +ATOM 32 CA PRO 18 -13.317 4.356 -20.779 0.000 +ATOM 33 CB PRO 18 -12.605 4.173 -21.905 0.000 +ATOM 34 CA PRO 19 -14.130 7.807 -19.410 0.000 +ATOM 35 CB PRO 19 -14.174 7.093 -18.271 0.000 +ATOM 36 CA SER 20 -12.103 10.750 -20.702 0.000 +ATOM 37 CB SER 20 -12.764 11.622 -21.055 0.000 TER CONECT 1 3 2 CONECT 3 5 4