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
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
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 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
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
MPI: node= 2 iseed= -9179228
MPI: node= 0 iseed= -3059742
Processor 3 0 0 ivec_start 1
ivec_end 21
Processor 1 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 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
UPDATING 97 97
[dell15:64528] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:64528] 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 3 time 41.62823390960693
End of minim, proc 1 time 41.62825489044189
End of cycle, master time for 30 iters 41.62419795989990
sec, Eval/s 14215.00062463721
End of minim, proc 2 time 41.62841987609863
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 1 time 71.01423692703247
End of minim, proc 2 time 71.01426482200623
End of minim, proc 3 time 71.02120590209961
End of cycle, master time for 20 iters 26.01278805732727
sec, Eval/s 15216.43889642599
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
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UPDATING 100 100
End of minim, proc 1 time 101.1759569644928
End of minim, proc 3 time 101.1759839057922
End of minim, proc 2 time 101.1797819137573
End of cycle, master time for 21 iters 27.11381602287292
sec, Eval/s 15261.73961093928
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
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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
End of minim, proc 1 time 145.7467238903046
End of minim, proc 3 time 145.7467470169067
End of cycle, master time for 32 iters 41.58162379264832
sec, Eval/s 15222.37330500571
End of minim, proc 2 time 145.7467739582062
UPDATING 3 4
End of RUN, master time 145.7512290477753 sec, Eval/s
14889.30154605187
CG processor 2 is finishing work.
CG processor 3 is finishing work.
CG processor 0 is finishing work.
CG processor 1 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
Emin= -200.13484
difference .00002 from reference emin -200.13486
difference .00002 from reference emin -200.13486
difference .00002 from reference emin -200.13486
difference .00002 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 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234649 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260375 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299693 m 809 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305979 m 827 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 306715 m 830 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322408 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335469 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 361992 m 1001 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363370 m 1008 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 384287 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391195 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392028 m 1100 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 404011 m 1145 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 416610 m 1190 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 419436 m 1205 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 440462 m 1277 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 469302 m 1361 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 479731 m 1404 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 500915 m 1461 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 558355 m 1664 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 604431 m 1819 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 618833 m 1874 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 623134 m 1886 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 627581 m 1903 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 637064 m 1935 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 696070 m 1974 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 703046 m 2002 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 723960 m 2070 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 784603 m 2257 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 804147 m 2318 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 848033 m 2456 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 848374 m 2457 rms 3.39 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 860705 m 2488 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 875863 m 2526 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 883040 m 2546 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1040720 m 2990 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1077764 m 3121 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1361766 m 3772 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@062.pdb:REMARK GM 62 e 1537442 m 4210 rms 3.38 %NC 46.7 ENERGY -2.00135E+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 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234649 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260375 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299693 m 809 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305979 m 827 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 306715 m 830 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322408 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335469 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 361992 m 1001 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363370 m 1008 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 384287 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391195 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392028 m 1100 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 404011 m 1145 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 416610 m 1190 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 419436 m 1205 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 440462 m 1277 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 469302 m 1361 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 479731 m 1404 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 500915 m 1461 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 558355 m 1664 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 604431 m 1819 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 618833 m 1874 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 623134 m 1886 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 627581 m 1903 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 637064 m 1935 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 696070 m 1974 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 703046 m 2002 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 723960 m 2070 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 784603 m 2257 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 804147 m 2318 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 848033 m 2456 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 848374 m 2457 rms 3.39 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 860705 m 2488 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 875863 m 2526 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 883040 m 2546 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1040720 m 2990 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1077764 m 3121 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1361766 m 3772 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1537442 m 4210 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 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+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@019.pdb:REMARK GM 19 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+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@020.pdb:REMARK GM 20 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+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@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+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@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234649 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260375 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299693 m 809 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305979 m 827 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 306715 m 830 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322408 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335469 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 361992 m 1001 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363370 m 1008 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 384287 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391195 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392028 m 1100 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 404011 m 1145 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 416610 m 1190 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 419436 m 1205 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 440462 m 1277 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234649 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 469302 m 1361 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 479731 m 1404 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260375 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 500915 m 1461 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299693 m 809 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 558355 m 1664 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305979 m 827 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 604431 m 1819 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 306715 m 830 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 618833 m 1874 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322408 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 623134 m 1886 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335469 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 627581 m 1903 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 361992 m 1001 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 637064 m 1935 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363370 m 1008 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 696070 m 1974 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 384287 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 703046 m 2002 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391195 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 723960 m 2070 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392028 m 1100 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 784603 m 2257 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 404011 m 1145 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 804147 m 2318 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 416610 m 1190 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 848033 m 2456 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 419436 m 1205 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 440462 m 1277 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 848374 m 2457 rms 3.39 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 469302 m 1361 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 860705 m 2488 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 479731 m 1404 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 875863 m 2526 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 500915 m 1461 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 883040 m 2546 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 558355 m 1664 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1040720 m 2990 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 604431 m 1819 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1077764 m 3121 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 618833 m 1874 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1361766 m 3772 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 623134 m 1886 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1537442 m 4210 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 627581 m 1903 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 637064 m 1935 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 696070 m 1974 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 703046 m 2002 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 723960 m 2070 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 784603 m 2257 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 804147 m 2318 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 848033 m 2456 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 848374 m 2457 rms 3.39 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 860705 m 2488 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 875863 m 2526 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 883040 m 2546 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1040720 m 2990 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1077764 m 3121 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1361766 m 3772 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1537442 m 4210 rms 3.38 %NC 46.7 ENERGY -2.00135E+02