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UNRES
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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 1 0 0 ivec_start 1
ivec_end 21
Processor 3 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
[dell15:144757] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:144757] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 97 97
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End of minim, proc 2 time 61.00499296188354
End of minim, proc 1 time 61.00644993782043
End of minim, proc 3 time 61.00834393501282
End of cycle, master time for 42 iters 61.00114202499390
sec, Eval/s 13204.35934904254
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 1 time 106.7673389911652
End of minim, proc 2 time 106.7673540115356
End of cycle, master time for 32 iters 42.36347913742065
sec, Eval/s 15235.41062117065
End of minim, proc 3 time 106.7712740898132
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 3 time 137.7531919479370
End of minim, proc 2 time 137.7543199062347
End of cycle, master time for 21 iters 27.95835399627686
sec, Eval/s 15242.77860051243
End of minim, proc 1 time 137.7704460620880
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
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End of minim, proc 3 time 159.1348760128021
End of minim, proc 1 time 159.1349010467529
End of cycle, master time for 14 iters 18.38811397552490
sec, Eval/s 15205.69213200227
End of minim, proc 2 time 159.1461169719696
UPDATING 3 4
End of RUN, master time 159.1476900577545 sec, Eval/s
14404.99701357931
CG processor 2 is finishing work.
CG processor 3 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= -200.13487
Emin= -200.13487
Emin= -200.13487
Emin= -200.13487
difference .00001 from reference emin -200.13486
difference .00001 from reference emin -200.13486
difference .00001 from reference emin -200.13486
difference .00001 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5566 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 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 85901 m 108 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 107153 m 186 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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153904 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161523 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162965 m 358 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 184900 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204127 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 226582 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 231824 m 574 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 234437 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 240838 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 260343 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 299598 m 807 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 305736 m 826 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 306412 m 829 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 322511 m 885 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 335433 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 355602 m 989 rms 2.99 %NC 46.7 ENERGY -1.92908E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 372876 m 1039 rms 2.99 %NC 46.7 ENERGY -1.92908E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 378265 m 1053 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 381444 m 1066 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 392091 m 1102 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 417679 m 1178 rms 2.87 %NC 53.3 ENERGY -1.93666E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 426390 m 1215 rms 2.85 %NC 53.3 ENERGY -1.93916E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 453046 m 1302 rms 2.85 %NC 53.3 ENERGY -1.93917E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 453571 m 1305 rms 2.78 %NC 46.7 ENERGY -1.96963E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 463849 m 1345 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 485227 m 1418 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 500681 m 1466 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 532328 m 1573 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 538066 m 1589 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 600436 m 1791 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 613086 m 1844 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 641829 m 1941 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 645210 m 1951 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 649136 m 1966 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 666686 m 2027 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 705564 m 2139 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 722148 m 2198 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 832648 m 2594 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 849552 m 2654 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 2273856 m 6371 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 2318476 m 6495 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5566 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 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 85901 m 108 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 107153 m 186 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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153904 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161523 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162965 m 358 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 184900 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204127 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 226582 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 231824 m 574 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 234437 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 240838 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 260343 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 299598 m 807 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 305736 m 826 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 306412 m 829 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 322511 m 885 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 335433 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 355602 m 989 rms 2.99 %NC 46.7 ENERGY -1.92908E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 372876 m 1039 rms 2.99 %NC 46.7 ENERGY -1.92908E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 378265 m 1053 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 381444 m 1066 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 392091 m 1102 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 417679 m 1178 rms 2.87 %NC 53.3 ENERGY -1.93666E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 426390 m 1215 rms 2.85 %NC 53.3 ENERGY -1.93916E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 453046 m 1302 rms 2.85 %NC 53.3 ENERGY -1.93917E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 453571 m 1305 rms 2.78 %NC 46.7 ENERGY -1.96963E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 463849 m 1345 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 485227 m 1418 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 500681 m 1466 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 532328 m 1573 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 538066 m 1589 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 600436 m 1791 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 613086 m 1844 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 641829 m 1941 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 645210 m 1951 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 649136 m 1966 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 666686 m 2027 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 705564 m 2139 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 722148 m 2198 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 832648 m 2594 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 849552 m 2654 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 2273856 m 6371 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 2318476 m 6495 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5566 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 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 85901 m 108 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 107153 m 186 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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153904 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161523 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162965 m 358 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 184900 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204127 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 226582 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 231824 m 574 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 234437 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 240838 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 260343 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 299598 m 807 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 305736 m 826 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 306412 m 829 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 322511 m 885 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 335433 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 355602 m 989 rms 2.99 %NC 46.7 ENERGY -1.92908E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 372876 m 1039 rms 2.99 %NC 46.7 ENERGY -1.92908E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 378265 m 1053 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 381444 m 1066 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 392091 m 1102 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 417679 m 1178 rms 2.87 %NC 53.3 ENERGY -1.93666E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 426390 m 1215 rms 2.85 %NC 53.3 ENERGY -1.93916E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5566 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 453046 m 1302 rms 2.85 %NC 53.3 ENERGY -1.93917E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 453571 m 1305 rms 2.78 %NC 46.7 ENERGY -1.96963E+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@041.pdb:REMARK GM 41 e 463849 m 1345 rms 2.13 %NC 53.3 ENERGY -1.99551E+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@042.pdb:REMARK GM 42 e 485227 m 1418 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@043.pdb:REMARK GM 43 e 500681 m 1466 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@044.pdb:REMARK GM 44 e 532328 m 1573 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 538066 m 1589 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@046.pdb:REMARK GM 46 e 600436 m 1791 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 613086 m 1844 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85901 m 108 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@048.pdb:REMARK GM 48 e 641829 m 1941 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107153 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 645210 m 1951 rms 3.38 %NC 46.7 ENERGY -2.00134E+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@050.pdb:REMARK GM 50 e 649136 m 1966 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 666686 m 2027 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 705564 m 2139 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153904 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 722148 m 2198 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161523 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 832648 m 2594 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162965 m 358 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@055.pdb:REMARK GM 55 e 849552 m 2654 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 2273856 m 6371 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184900 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 2318476 m 6495 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204127 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 226582 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 231824 m 574 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 234437 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 240838 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 260343 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 299598 m 807 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 305736 m 826 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 306412 m 829 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 322511 m 885 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 335433 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 355602 m 989 rms 2.99 %NC 46.7 ENERGY -1.92908E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 372876 m 1039 rms 2.99 %NC 46.7 ENERGY -1.92908E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 378265 m 1053 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 381444 m 1066 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 392091 m 1102 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 417679 m 1178 rms 2.87 %NC 53.3 ENERGY -1.93666E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 426390 m 1215 rms 2.85 %NC 53.3 ENERGY -1.93916E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 453046 m 1302 rms 2.85 %NC 53.3 ENERGY -1.93917E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 453571 m 1305 rms 2.78 %NC 46.7 ENERGY -1.96963E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 463849 m 1345 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 485227 m 1418 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 500681 m 1466 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 532328 m 1573 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 538066 m 1589 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 600436 m 1791 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 613086 m 1844 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 641829 m 1941 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 645210 m 1951 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 649136 m 1966 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 666686 m 2027 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 705564 m 2139 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 722148 m 2198 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 832648 m 2594 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 849552 m 2654 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 2273856 m 6371 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 2318476 m 6495 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
