Sunday, September 22 2024 13:42:51
UNRES
0.46s
Show Command Line
Show Test Time Graph
Show Failing/Passing Graph
CTEST_FULL_OUTPUT
indpdb= 0 pdbref= F
49
10 6 6 16 12 1 1 18 14 12 1 12 3 12 11 5 18 9 8 1
16 12 25 25 14 12 5 18 9 1 10 20 9 5 2 16 2 5 18 6
9 1 20 14 10 3 14 12 25
Call Read_Bridge.
ns= 0
NNT= 1 NCT= 49
MAIN: nnt= 1 nct= 48
indpdb= 0 pdbref= F
49
10 6 6 16 12 1 1 18 14 12 1 12 3 12 11 5 18 9 8 1
16 12 25 25 14 12 5 18 9 1 10 20 9 5 2 16 2 5 18 6
9 1 20 14 10 3 14 12 25
Call Read_Bridge.
ns= 0
NNT= 1 NCT= 49
MAIN: nnt= 1 nct= 48
Calculating RMS i= 100
End of distance computation
Calculating RMS i= 100
End of distance computation
STOP ********** Program terminated normally.
STOP ********** Program terminated normally.
THERE ARE 5 FAMILIES OF CONFORMATIONS
wham_T280K_0001.pdb:REMARK CLUSTER 1 FREE ENERGY 4.23486E-01 AVE RMSD 4.48
wham_T280K_0001.pdb:REMARK 2wfu UNRES-Dock ENERGY 2.28215E+00 RMS 3.38
wham_T280K_0002.pdb:REMARK CLUSTER 2 FREE ENERGY 6.76294E-01 AVE RMSD 7.61
wham_T280K_0002.pdb:REMARK 2wfu UNRES-Dock ENERGY 2.28915E+00 RMS 7.63
wham_T280K_0003.pdb:REMARK CLUSTER 3 FREE ENERGY 9.24494E-01 AVE RMSD 9.51
wham_T280K_0003.pdb:REMARK 2wfu UNRES-Dock ENERGY 2.28445E+00 RMS 8.93
wham_T280K_0004.pdb:REMARK CLUSTER 4 FREE ENERGY 2.09001E+00 AVE RMSD10.07
wham_T280K_0004.pdb:REMARK 2wfu UNRES-Dock ENERGY 2.95825E+00 RMS 10.55
wham_T280K_0005.pdb:REMARK CLUSTER 5 FREE ENERGY 2.37763E+00 AVE RMSD10.92
wham_T280K_0005.pdb:REMARK 2wfu UNRES-Dock ENERGY 2.74387E+00 RMS 10.83
