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 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
Processor 0 out of 4 rank in CG_COMM 0
Processor 2 out of 4 rank in CG_COMM 2
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
0 size of FG_COMM1 1
Inside initializeInside initializeInside initializeInside initialize MPI: node= 1 iseed= -6119485
MPI: node= 3 iseed= -12238971
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Call Read_Bridge.
ns= 0
Processor 3 0 0 ivec_start 1
ivec_end 21
Processor 1 0 0 ivec_start 1
ivec_end 21
MPI: node= 0 iseed= -3059742
MPI: node= 2 iseed= -9179228
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
Call Read_Bridge.
ns= 0
ns= 0
Processor 2 0 0 ivec_start 1
ivec_end 21
Processor 0 0 0 ivec_start 1
ivec_end 21
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
[dell15:63377] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:63377] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 2 time 53.53381705284119
End of minim, proc 3 time 53.53383898735046
End of minim, proc 1 time 53.53727483749390
End of cycle, master time for 39 iters 53.53006386756897
sec, Eval/s 14363.92831329755
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 97.71012091636658
End of minim, proc 1 time 97.71749496459961
End of minim, proc 2 time 97.72412705421448
End of cycle, master time for 30 iters 41.19194388389587
sec, Eval/s 14472.92707720632
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
End of minim, proc 2 time 104.1284248828888
End of minim, proc 1 time 104.1284518241882
End of minim, proc 3 time 104.1604459285736
End of cycle, master time for 2 iters 2.954820156097412
sec, Eval/s 13195.72696143290
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 1 time 155.2123749256134
End of minim, proc 2 time 155.2124040126801
End of minim, proc 3 time 155.2336359024048
End of cycle, master time for 33 iters 47.65652704238892
sec, Eval/s 13847.79884218182
UPDATING 3 4
End of RUN, master time 155.2350509166718 sec, Eval/s
14171.07790418319
CG processor 1 is finishing work.
CG processor 0 is finishing work.
CG processor 3 is finishing work.
CG processor 2 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= -200.13484
Emin= -200.13484
Emin= -200.13484
difference .00002 from reference emin -200.13486
Emin= -200.13484
difference .00002 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5204 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 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 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 85227 m 105 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 107128 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132224 m 254 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
difference .00002 from reference emin -200.13486
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133093 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 144308 m 295 rms 2.50 %NC 46.7 ENERGY -1.89895E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 154218 m 318 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161228 m 346 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 164337 m 361 rms 2.51 %NC 53.3 ENERGY -1.90304E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 192173 m 444 rms 2.51 %NC 46.7 ENERGY -1.90305E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 196884 m 455 rms 2.52 %NC 46.7 ENERGY -1.91121E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204431 m 481 rms 2.23 %NC 46.7 ENERGY -1.91142E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 211841 m 495 rms 2.92 %NC 46.7 ENERGY -1.91683E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 242118 m 591 rms 2.92 %NC 46.7 ENERGY -1.91684E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 262337 m 653 rms 2.92 %NC 46.7 ENERGY -1.91684E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 299964 m 750 rms 2.92 %NC 46.7 ENERGY -1.91684E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 303608 m 756 rms 2.32 %NC 46.7 ENERGY -1.92670E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 336693 m 830 rms 2.32 %NC 46.7 ENERGY -1.92671E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 381813 m 969 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 410848 m 1049 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 439534 m 1137 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 482843 m 1273 rms 2.13 %NC 53.3 ENERGY -1.99395E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 502468 m 1345 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 512825 m 1373 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 515951 m 1383 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 523950 m 1415 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 535688 m 1457 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 540406 m 1473 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 543086 m 1487 rms 3.33 %NC 46.7 ENERGY -1.99756E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 569269 m 1592 rms 3.33 %NC 46.7 ENERGY -1.99757E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 576058 m 1623 rms 3.32 %NC 46.7 ENERGY -1.99757E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 669090 m 1974 rms 3.32 %NC 46.7 ENERGY -1.99757E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 711042 m 2116 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 745223 m 2230 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 752378 m 2253 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 793660 m 2388 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 813910 m 2456 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 880583 m 2517 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 922705 m 2643 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1380435 m 4051 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1407041 m 4145 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
difference .00002 from reference emin -200.13486
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1414325 m 4165 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1429694 m 4212 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1437340 m 4237 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 1454934 m 4292 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 1520543 m 4350 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 1628255 m 4525 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5204 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 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 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 85227 m 105 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 107128 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132224 m 254 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133093 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 144308 m 295 rms 2.50 %NC 46.7 ENERGY -1.89895E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 154218 m 318 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161228 m 346 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 164337 m 361 rms 2.51 %NC 53.3 ENERGY -1.90304E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 192173 m 444 rms 2.51 %NC 46.7 ENERGY -1.90305E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 196884 m 455 rms 2.52 %NC 46.7 ENERGY -1.91121E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204431 m 481 rms 2.23 %NC 46.7 ENERGY -1.91142E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 211841 m 495 rms 2.92 %NC 46.7 ENERGY -1.91683E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 242118 m 591 rms 2.92 %NC 46.7 ENERGY -1.91684E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 262337 m 653 rms 2.92 %NC 46.7 ENERGY -1.91684E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 299964 m 750 rms 2.92 %NC 46.7 ENERGY -1.91684E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 303608 m 756 rms 2.32 %NC 46.7 ENERGY -1.92670E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 336693 m 830 rms 2.32 %NC 46.7 ENERGY -1.92671E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 381813 m 969 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 410848 m 1049 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 439534 m 1137 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 482843 m 1273 rms 2.13 %NC 53.3 ENERGY -1.99395E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 502468 m 1345 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 512825 m 1373 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 515951 m 1383 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 523950 m 1415 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 535688 m 1457 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 540406 m 1473 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 543086 m 1487 rms 3.33 %NC 46.7 ENERGY -1.99756E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 569269 m 1592 rms 3.33 %NC 46.7 ENERGY -1.99757E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 576058 m 1623 rms 3.32 %NC 46.7 ENERGY -1.99757E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 669090 m 1974 rms 3.32 %NC 46.7 ENERGY -1.99757E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 711042 m 2116 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 745223 m 2230 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 752378 m 2253 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 793660 m 2388 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 813910 m 2456 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 880583 m 2517 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 922705 m 2643 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1380435 m 4051 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1407041 m 4145 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1414325 m 4165 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1429694 m 4212 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1437340 m 4237 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 1454934 m 4292 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 1520543 m 4350 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 1628255 m 4525 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5204 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 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 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 85227 m 105 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 107128 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132224 m 254 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133093 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 144308 m 295 rms 2.50 %NC 46.7 ENERGY -1.89895E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 154218 m 318 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161228 m 346 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 164337 m 361 rms 2.51 %NC 53.3 ENERGY -1.90304E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 192173 m 444 rms 2.51 %NC 46.7 ENERGY -1.90305E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 196884 m 455 rms 2.52 %NC 46.7 ENERGY -1.91121E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204431 m 481 rms 2.23 %NC 46.7 ENERGY -1.91142E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 211841 m 495 rms 2.92 %NC 46.7 ENERGY -1.91683E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 242118 m 591 rms 2.92 %NC 46.7 ENERGY -1.91684E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 262337 m 653 rms 2.92 %NC 46.7 ENERGY -1.91684E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 299964 m 750 rms 2.92 %NC 46.7 ENERGY -1.91684E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 303608 m 756 rms 2.32 %NC 46.7 ENERGY -1.92670E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 336693 m 830 rms 2.32 %NC 46.7 ENERGY -1.92671E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 381813 m 969 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 410848 m 1049 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 439534 m 1137 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 482843 m 1273 rms 2.13 %NC 53.3 ENERGY -1.99395E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 502468 m 1345 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 512825 m 1373 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 515951 m 1383 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 523950 m 1415 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5204 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 535688 m 1457 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@036.pdb:REMARK GM 36 e 540406 m 1473 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 543086 m 1487 rms 3.33 %NC 46.7 ENERGY -1.99756E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 569269 m 1592 rms 3.33 %NC 46.7 ENERGY -1.99757E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 576058 m 1623 rms 3.32 %NC 46.7 ENERGY -1.99757E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 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@040.pdb:REMARK GM 40 e 669090 m 1974 rms 3.32 %NC 46.7 ENERGY -1.99757E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85227 m 105 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@041.pdb:REMARK GM 41 e 711042 m 2116 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 745223 m 2230 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107128 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132224 m 254 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 752378 m 2253 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133093 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 144308 m 295 rms 2.50 %NC 46.7 ENERGY -1.89895E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 793660 m 2388 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 813910 m 2456 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 880583 m 2517 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 922705 m 2643 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1380435 m 4051 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 154218 m 318 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161228 m 346 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 164337 m 361 rms 2.51 %NC 53.3 ENERGY -1.90304E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 192173 m 444 rms 2.51 %NC 46.7 ENERGY -1.90305E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 196884 m 455 rms 2.52 %NC 46.7 ENERGY -1.91121E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204431 m 481 rms 2.23 %NC 46.7 ENERGY -1.91142E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 211841 m 495 rms 2.92 %NC 46.7 ENERGY -1.91683E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 242118 m 591 rms 2.92 %NC 46.7 ENERGY -1.91684E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 262337 m 653 rms 2.92 %NC 46.7 ENERGY -1.91684E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1407041 m 4145 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1414325 m 4165 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1429694 m 4212 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 299964 m 750 rms 2.92 %NC 46.7 ENERGY -1.91684E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1437340 m 4237 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 1454934 m 4292 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 1520543 m 4350 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 1628255 m 4525 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 303608 m 756 rms 2.32 %NC 46.7 ENERGY -1.92670E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 336693 m 830 rms 2.32 %NC 46.7 ENERGY -1.92671E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 381813 m 969 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 410848 m 1049 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 439534 m 1137 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 482843 m 1273 rms 2.13 %NC 53.3 ENERGY -1.99395E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 502468 m 1345 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 512825 m 1373 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 515951 m 1383 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 523950 m 1415 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 535688 m 1457 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 540406 m 1473 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 543086 m 1487 rms 3.33 %NC 46.7 ENERGY -1.99756E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 569269 m 1592 rms 3.33 %NC 46.7 ENERGY -1.99757E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 576058 m 1623 rms 3.32 %NC 46.7 ENERGY -1.99757E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 669090 m 1974 rms 3.32 %NC 46.7 ENERGY -1.99757E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 711042 m 2116 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 745223 m 2230 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 752378 m 2253 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 793660 m 2388 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 813910 m 2456 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 880583 m 2517 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 922705 m 2643 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1380435 m 4051 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1407041 m 4145 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1414325 m 4165 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1429694 m 4212 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1437340 m 4237 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 1454934 m 4292 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 1520543 m 4350 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 1628255 m 4525 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
158.99s
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