X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FMD%2Fmicrocanonical%2FDYN_SS%2Foutputs%2Fsmall_MD000.pdb;h=3d26e9a5f0bd8720c2884ba2691f46d1423bc09d;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hp=01f2611312b6565a3b6b73ce7320843097221f45;hpb=f9e536df1fd1627429123fe8990edfcdc2cc1a9a;p=unres.git diff --git a/examples/unres/MD/microcanonical/DYN_SS/outputs/small_MD000.pdb b/examples/unres/MD/microcanonical/DYN_SS/outputs/small_MD000.pdb index 01f2611..3d26e9a 100644 --- a/examples/unres/MD/microcanonical/DYN_SS/outputs/small_MD000.pdb +++ b/examples/unres/MD/microcanonical/DYN_SS/outputs/small_MD000.pdb @@ -1348,7 +1348,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 129.91 ENERGY -2.39409E+01 +REMARK time 129.91 ENERGY -1.84409E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 3.175 2.154 -1.331 0.093 ATOM 2 CA ALA 2 1.197 0.784 1.657 0.025 @@ -1889,7 +1889,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 179.82 ENERGY -2.87869E+01 +REMARK time 179.82 ENERGY -2.32869E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -3.665 1.916 -2.086 0.041 ATOM 2 CA ALA 2 -1.278 0.659 0.657 0.065 @@ -2700,7 +2700,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 254.78 ENERGY -2.68128E+01 +REMARK time 254.78 ENERGY -2.13128E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -1.302 -1.918 -2.040 0.011 ATOM 2 CA ALA 2 0.594 -0.949 1.127 0.002 @@ -5293,7 +5293,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 494.68 ENERGY -2.76076E+01 +REMARK time 494.68 ENERGY -2.21076E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -4.572 -3.896 0.688 0.007 ATOM 2 CA ALA 2 -0.971 -2.586 0.123 0.012 @@ -5618,7 +5618,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 524.65 ENERGY -2.64835E+01 +REMARK time 524.65 ENERGY -2.09835E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -5.340 -4.302 1.808 0.033 ATOM 2 CA ALA 2 -2.149 -4.739 -0.140 0.040 @@ -5673,7 +5673,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 529.65 ENERGY -2.36499E+01 +REMARK time 529.65 ENERGY -1.81499E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -4.898 -5.564 1.341 0.040 ATOM 2 CA ALA 2 -1.912 -4.318 -0.673 0.025 @@ -5728,7 +5728,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 534.65 ENERGY -2.18306E+01 +REMARK time 534.65 ENERGY -1.63306E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -4.803 -6.813 -0.046 0.062 ATOM 2 CA ALA 2 -2.142 -4.422 -1.185 0.025 @@ -5783,7 +5783,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 539.65 ENERGY -2.91310E+01 +REMARK time 539.65 ENERGY -2.36310E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -4.887 -7.438 -1.507 0.021 ATOM 2 CA ALA 2 -2.308 -4.782 -0.843 0.006 @@ -5838,7 +5838,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 544.64 ENERGY -3.10983E+01 +REMARK time 544.64 ENERGY -2.55983E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -3.390 -6.761 -2.748 0.021 ATOM 2 CA ALA 2 -2.839 -4.850 0.536 0.057 @@ -5893,7 +5893,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 549.62 ENERGY -1.85015E+01 +REMARK time 549.62 ENERGY -1.30015E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -2.079 -5.405 -2.917 0.049 ATOM 2 CA ALA 2 -3.379 -4.925 0.632 0.015 @@ -5948,7 +5948,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 554.62 ENERGY -3.01767E+01 +REMARK time 554.62 ENERGY -2.46767E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -3.630 -4.353 -3.247 0.063 ATOM 2 CA ALA 2 -2.835 -4.497 0.440 0.015 @@ -6003,7 +6003,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 559.62 ENERGY -2.63250E+01 +REMARK time 559.62 ENERGY -2.08250E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -4.855 -3.810 -3.007 0.005 ATOM 2 CA ALA 2 -2.482 -4.088 -0.078 0.006 @@ -6058,7 +6058,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 564.57 ENERGY -3.11699E+01 +REMARK time 564.57 ENERGY -2.56699E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -4.870 -4.554 -2.297 0.028 ATOM 2 CA ALA 2 -2.163 -3.024 -0.123 0.003 @@ -6113,7 +6113,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 569.57 ENERGY -3.02057E+01 +REMARK time 569.57 ENERGY -2.47057E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -4.488 -4.864 -2.047 0.006 ATOM 2 CA ALA 2 -2.257 -2.614 -0.060 0.019 @@ -6762,7 +6762,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 629.56 ENERGY -3.48387E+01 +REMARK time 629.56 ENERGY -2.93387E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -0.328 4.576 -1.455 0.019 ATOM 2 CA ALA 2 0.383 1.283 0.178 0.014 @@ -6817,7 +6817,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 634.56 ENERGY -2.12068E+01 +REMARK time 634.56 ENERGY -1.57068E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 0.306 4.023 -1.218 0.043 ATOM 2 CA ALA 2 0.718 0.868 0.849 0.038 @@ -7844,7 +7844,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 729.52 ENERGY -2.23196E+01 +REMARK time 729.52 ENERGY -1.68196E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -1.334 -3.443 -5.089 0.056 ATOM 2 CA ALA 2 -1.324 -1.204 -1.981 0.036 @@ -7899,7 +7899,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 734.50 ENERGY -3.02457E+01 +REMARK time 734.50 ENERGY -2.47457E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 -0.090 -4.138 -4.253 0.038 ATOM 2 CA ALA 2 -1.821 -1.719 -1.900 0.014 @@ -7954,7 +7954,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 739.50 ENERGY -3.37480E+01 +REMARK time 739.50 ENERGY -2.82480E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 0.680 -4.094 -4.317 0.008 ATOM 2 CA ALA 2 -1.615 -2.206 -1.889 0.090 @@ -8009,7 +8009,7 @@ CONECT 28 30 29 CONECT 30 32 31 CONECT 32 34 33 ENDMDL -REMARK time 744.50 ENERGY -3.42503E+01 +REMARK time 744.50 ENERGY -2.87503E+01 SSBOND 1 CYS -14 CYS -5 ATOM 1 CA GLY 1 1.142 -3.973 -4.298 0.006 ATOM 2 CA ALA 2 -1.738 -2.746 -2.214 0.030