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Merge branch 'prerelease-3.2.1' into czarek
[unres.git]
/
examples
/
unres
/
new
/
microcanonical
/
DYN_SS
/
hth
/
small_MD000.pdb
diff --git
a/examples/unres/new/microcanonical/DYN_SS/hth/small_MD000.pdb
b/examples/unres/new/microcanonical/DYN_SS/hth/small_MD000.pdb
index
0ccab6c
..
3d26e9a
100644
(file)
--- a/
examples/unres/new/microcanonical/DYN_SS/hth/small_MD000.pdb
+++ b/
examples/unres/new/microcanonical/DYN_SS/hth/small_MD000.pdb
@@
-1402,7
+1402,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 134.91 ENERGY -2.04981E+01
ATOM 1 CA GLY 1 0.816 2.415 -2.043 0.072
ENDMDL
REMARK time 134.91 ENERGY -2.04981E+01
ATOM 1 CA GLY 1 0.816 2.415 -2.043 0.072
@@
-1944,7
+1943,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 184.82 ENERGY -1.77686E+01
ATOM 1 CA GLY 1 -2.693 1.571 -1.824 0.033
ENDMDL
REMARK time 184.82 ENERGY -1.77686E+01
ATOM 1 CA GLY 1 -2.693 1.571 -1.824 0.033
@@
-2756,7
+2754,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 259.78 ENERGY -1.81992E+01
ATOM 1 CA GLY 1 -1.131 -2.328 -2.394 0.067
ENDMDL
REMARK time 259.78 ENERGY -1.81992E+01
ATOM 1 CA GLY 1 -1.131 -2.328 -2.394 0.067
@@
-5350,7
+5347,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 499.68 ENERGY -3.13539E+01
ATOM 1 CA GLY 1 -5.163 -4.520 1.129 0.050
ENDMDL
REMARK time 499.68 ENERGY -3.13539E+01
ATOM 1 CA GLY 1 -5.163 -4.520 1.129 0.050
@@
-5676,7
+5672,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 529.65 ENERGY -1.81499E+01
SSBOND 1 CYS -14 CYS -5
ENDMDL
REMARK time 529.65 ENERGY -1.81499E+01
SSBOND 1 CYS -14 CYS -5
@@
-5732,7
+5727,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 534.65 ENERGY -1.63306E+01
SSBOND 1 CYS -14 CYS -5
ENDMDL
REMARK time 534.65 ENERGY -1.63306E+01
SSBOND 1 CYS -14 CYS -5
@@
-5788,7
+5782,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 539.65 ENERGY -2.36310E+01
SSBOND 1 CYS -14 CYS -5
ENDMDL
REMARK time 539.65 ENERGY -2.36310E+01
SSBOND 1 CYS -14 CYS -5
@@
-5844,7
+5837,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 544.64 ENERGY -2.55983E+01
SSBOND 1 CYS -14 CYS -5
ENDMDL
REMARK time 544.64 ENERGY -2.55983E+01
SSBOND 1 CYS -14 CYS -5
@@
-5900,7
+5892,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 549.62 ENERGY -1.30015E+01
SSBOND 1 CYS -14 CYS -5
ENDMDL
REMARK time 549.62 ENERGY -1.30015E+01
SSBOND 1 CYS -14 CYS -5
@@
-5956,7
+5947,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 554.62 ENERGY -2.46767E+01
SSBOND 1 CYS -14 CYS -5
ENDMDL
REMARK time 554.62 ENERGY -2.46767E+01
SSBOND 1 CYS -14 CYS -5
@@
-6012,7
+6002,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 559.62 ENERGY -2.08250E+01
SSBOND 1 CYS -14 CYS -5
ENDMDL
REMARK time 559.62 ENERGY -2.08250E+01
SSBOND 1 CYS -14 CYS -5
@@
-6068,7
+6057,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 564.57 ENERGY -2.56699E+01
SSBOND 1 CYS -14 CYS -5
ENDMDL
REMARK time 564.57 ENERGY -2.56699E+01
SSBOND 1 CYS -14 CYS -5
@@
-6124,7
+6112,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 569.57 ENERGY -2.47057E+01
SSBOND 1 CYS -14 CYS -5
ENDMDL
REMARK time 569.57 ENERGY -2.47057E+01
SSBOND 1 CYS -14 CYS -5
@@
-6180,7
+6167,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 574.57 ENERGY -2.91219E+01
ATOM 1 CA GLY 1 -4.558 -4.447 -2.586 0.013
ENDMDL
REMARK time 574.57 ENERGY -2.91219E+01
ATOM 1 CA GLY 1 -4.558 -4.447 -2.586 0.013
@@
-6830,7
+6816,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 634.56 ENERGY -1.57068E+01
SSBOND 1 CYS -14 CYS -5
ENDMDL
REMARK time 634.56 ENERGY -1.57068E+01
SSBOND 1 CYS -14 CYS -5
@@
-6886,7
+6871,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 639.56 ENERGY -1.93402E+01
ATOM 1 CA GLY 1 0.744 3.793 -0.867 0.005
ENDMDL
REMARK time 639.56 ENERGY -1.93402E+01
ATOM 1 CA GLY 1 0.744 3.793 -0.867 0.005
@@
-7914,7
+7898,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 734.50 ENERGY -2.47457E+01
SSBOND 1 CYS -14 CYS -5
ENDMDL
REMARK time 734.50 ENERGY -2.47457E+01
SSBOND 1 CYS -14 CYS -5
@@
-7970,7
+7953,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 739.50 ENERGY -2.82480E+01
SSBOND 1 CYS -14 CYS -5
ENDMDL
REMARK time 739.50 ENERGY -2.82480E+01
SSBOND 1 CYS -14 CYS -5
@@
-8026,7
+8008,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 744.50 ENERGY -2.87503E+01
SSBOND 1 CYS -14 CYS -5
ENDMDL
REMARK time 744.50 ENERGY -2.87503E+01
SSBOND 1 CYS -14 CYS -5
@@
-8082,7
+8063,6
@@
CONECT 26 28 27
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
CONECT 28 30 29
CONECT 30 32 31
CONECT 32 34 33
-CONECT 1 1
ENDMDL
REMARK time 749.50 ENERGY -1.89208E+01
ATOM 1 CA GLY 1 1.377 -3.465 -4.335 0.026
ENDMDL
REMARK time 749.50 ENERGY -1.89208E+01
ATOM 1 CA GLY 1 1.377 -3.465 -4.335 0.026