CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
--------------------------------------------------------------------------
The library attempted to open the following supporting CUDA libraries,
but each of them failed. CUDA-aware support is disabled.
libcuda.so.1: cannot open shared object file: No such file or directory
/usr/lib64/libcuda.so.1: cannot open shared object file: No such file or directory
If you are not interested in CUDA-aware support, then run with
--mca mpi_cuda_support 0 to suppress this message. If you are interested
in CUDA-aware support, then try setting LD_LIBRARY_PATH to the location
of libcuda.so.1 to get passed this issue.
--------------------------------------------------------------------------
Processor 0 out of 4 rank in CG_COMM 0
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Processor 2 out of 4 rank in CG_COMM 2
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Processor 1 out of 4 rank in CG_COMM 1
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Processor 3 out of 4 rank in CG_COMM 3
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Inside initializeInside initializeInside initializeInside initialize MPI: node= 0 iseed= -3059742
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
MPI: node= 2 iseed= -9179228
MPI: node= 1 iseed= -6119485
MPI: node= 3 iseed= -12238971
Processor 0 0 0 ivec_start 1
ivec_end 21
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Call Read_Bridge.
ns= 0
Processor 1 0 0 ivec_start 1
ivec_end 21
Processor 3 0 0 ivec_start 1
ivec_end 21
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 2 0 0 ivec_start 1
ivec_end 21
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
[dell15:122823] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:122823] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 100 100
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UPDATING 100 100
End of minim, proc 1 time 43.94870090484619
End of minim, proc 2 time 43.95120406150818
End of cycle, master time for 30 iters 44.05538201332092
sec, Eval/s 13361.29601196093
End of minim, proc 3 time 44.06134891510010
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 99.33806300163269
End of minim, proc 2 time 99.33819508552551
End of cycle, master time for 28 iters 51.66336894035339
sec, Eval/s 10487.60487581733
End of minim, proc 1 time 99.33928203582764
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 151.1605949401855
End of minim, proc 1 time 151.1607680320740
End of minim, proc 2 time 151.1801700592041
End of cycle, master time for 22 iters 46.76383996009827
sec, Eval/s 9204.654715422892
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 2 time 195.7295420169830
End of minim, proc 3 time 195.7335250377655
End of minim, proc 1 time 195.7426939010620
End of cycle, master time for 29 iters 40.23875093460083
sec, Eval/s 14254.89078754602
UPDATING 3 4
End of RUN, master time 195.7459080219269 sec, Eval/s
11598.48000370808
CG processor 3 is finishing work.
CG processor 2 is finishing work.
CG processor 1 is finishing work.
CG processor 0 is finishing work.
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Emin= -200.13486
Emin= -200.13486
Emin= -200.13486
Emin= -200.13486
difference 0 from reference emin -200.13486
difference 0 from reference emin -200.13486
difference 0 from reference emin -200.13486
difference 0 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5513 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64129 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77557 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77685 m 80 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149678 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 234361 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 299747 m 806 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 305587 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322862 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335779 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 362595 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363946 m 1007 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 384850 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391717 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392447 m 1098 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 404436 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 416993 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 420050 m 1202 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 440968 m 1275 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 469791 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 480301 m 1404 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 500777 m 1459 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 559548 m 1664 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 562342 m 1676 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 581893 m 1739 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 582173 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 590195 m 1759 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 595116 m 1772 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 597470 m 1781 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 615285 m 1857 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 698308 m 1993 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 759842 m 2179 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 817610 m 2392 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 838103 m 2472 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 854109 m 2523 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 875655 m 2586 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5513 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64129 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77557 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77685 m 80 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149678 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 234361 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 299747 m 806 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 305587 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322862 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335779 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 362595 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363946 m 1007 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 384850 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391717 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392447 m 1098 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 404436 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 416993 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 420050 m 1202 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 440968 m 1275 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 469791 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 480301 m 1404 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 500777 m 1459 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 559548 m 1664 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 562342 m 1676 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 581893 m 1739 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 582173 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 590195 m 1759 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 595116 m 1772 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 597470 m 1781 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 615285 m 1857 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 698308 m 1993 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 759842 m 2179 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 817610 m 2392 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 838103 m 2472 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 854109 m 2523 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 875655 m 2586 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5513 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64129 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77557 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77685 m 80 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149678 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 234361 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 299747 m 806 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 305587 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322862 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335779 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 362595 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363946 m 1007 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 384850 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391717 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392447 m 1098 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 404436 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 416993 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 420050 m 1202 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 440968 m 1275 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 469791 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 480301 m 1404 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 500777 m 1459 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 559548 m 1664 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 562342 m 1676 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 581893 m 1739 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 582173 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 590195 m 1759 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 595116 m 1772 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 597470 m 1781 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 615285 m 1857 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 698308 m 1993 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 759842 m 2179 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 817610 m 2392 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 838103 m 2472 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 854109 m 2523 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 875655 m 2586 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5513 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64129 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77557 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77685 m 80 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149678 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 234361 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 299747 m 806 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 305587 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322862 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335779 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 362595 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363946 m 1007 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 384850 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391717 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392447 m 1098 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 404436 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 416993 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 420050 m 1202 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 440968 m 1275 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 469791 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 480301 m 1404 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 500777 m 1459 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 559548 m 1664 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 562342 m 1676 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 581893 m 1739 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 582173 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 590195 m 1759 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 595116 m 1772 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 597470 m 1781 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 615285 m 1857 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 698308 m 1993 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 759842 m 2179 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 817610 m 2392 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 838103 m 2472 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 854109 m 2523 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 875655 m 2586 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
199.37s
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