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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 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
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
Inside initializeInside initializeInside initializeInside initialize MPI: node= 3 iseed= -12238971
MPI: node= 0 iseed= -3059742
MPI: node= 2 iseed= -9179228
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 3 0 0 ivec_start 1
ivec_end 21
Processor 0 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
MPI: node= 1 iseed= -6119485
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 1 0 0 ivec_start 1
ivec_end 21
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
[dell15:87438] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:87438] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
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End of minim, proc 2 time 63.02703213691711
End of minim, proc 1 time 63.02969598770142
End of cycle, master time for 38 iters 63.03259086608887
sec, Eval/s 11632.25229877807
End of minim, proc 3 time 63.03673505783081
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 2 time 136.3722341060638
End of minim, proc 3 time 136.3792800903320
End of cycle, master time for 39 iters 69.33955311775208
sec, Eval/s 11232.88173890167
End of minim, proc 1 time 136.3841519355774
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 2 time 179.3002541065216
End of minim, proc 3 time 179.3089509010315
End of cycle, master time for 22 iters 38.85150885581970
sec, Eval/s 11260.43782813000
End of minim, proc 1 time 179.3104310035706
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
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End of minim, proc 2 time 204.0551190376282
End of minim, proc 1 time 204.0551419258118
End of minim, proc 3 time 204.0587689876556
End of cycle, master time for 10 iters 20.75685977935791
sec, Eval/s 9860.499236187032
UPDATING 3 4
End of RUN, master time 204.0708649158478 sec, Eval/s
11222.08699877057
CG processor 0 is finishing work.
CG processor 2 is finishing work.
CG processor 1 is finishing work.
CG processor 3 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_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
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= -200.00124
Emin= -200.00124
Emin= -200.00124
Emin= -200.00124
difference .13362 from reference emin -200.13486
difference .13362 from reference emin -200.13486
difference .13362 from reference emin -200.13486
difference .13362 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5660 m 1 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 64783 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 107339 m 187 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 153904 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 162459 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 184673 m 430 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 207891 m 493 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 227043 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 232376 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 234617 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 240501 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 260314 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 299744 m 806 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 305149 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 322566 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 336073 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 356027 m 983 rms 2.21 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 362869 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 363110 m 1005 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 385487 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 391684 m 1095 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 392708 m 1098 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 405627 m 1145 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 417491 m 1188 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 420410 m 1198 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 461224 m 1348 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 497709 m 1486 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 574003 m 1730 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 596619 m 1808 rms 2.22 %NC 53.3 ENERGY -1.99086E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 603591 m 1827 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 614960 m 1869 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 623707 m 1891 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 632403 m 1915 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 652665 m 1992 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 670724 m 2069 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 686862 m 2125 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 705085 m 2208 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 742008 m 2343 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 778146 m 2470 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 844967 m 2535 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5660 m 1 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 64783 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 107339 m 187 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 153904 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5660 m 1 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 162459 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 184673 m 430 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 64783 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 207891 m 493 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 227043 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 107339 m 187 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 232376 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 234617 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 240501 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 153904 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 260314 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 162459 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 299744 m 806 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 184673 m 430 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 305149 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 322566 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 207891 m 493 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 336073 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 227043 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5660 m 1 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 356027 m 983 rms 2.21 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 232376 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 234617 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 362869 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 240501 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 363110 m 1005 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 260314 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 385487 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 299744 m 806 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 64783 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 305149 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 391684 m 1095 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 322566 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 392708 m 1098 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 336073 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 356027 m 983 rms 2.21 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 405627 m 1145 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 362869 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 417491 m 1188 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 363110 m 1005 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 420410 m 1198 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 385487 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 391684 m 1095 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 461224 m 1348 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 392708 m 1098 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 107339 m 187 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 405627 m 1145 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 497709 m 1486 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 417491 m 1188 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 574003 m 1730 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 420410 m 1198 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 596619 m 1808 rms 2.22 %NC 53.3 ENERGY -1.99086E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 461224 m 1348 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 497709 m 1486 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 603591 m 1827 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 153904 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 574003 m 1730 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 614960 m 1869 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 596619 m 1808 rms 2.22 %NC 53.3 ENERGY -1.99086E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 623707 m 1891 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 603591 m 1827 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 162459 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 632403 m 1915 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 614960 m 1869 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 623707 m 1891 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 652665 m 1992 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 184673 m 430 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 632403 m 1915 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 652665 m 1992 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 670724 m 2069 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 670724 m 2069 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 686862 m 2125 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 686862 m 2125 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 705085 m 2208 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 705085 m 2208 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 742008 m 2343 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 207891 m 493 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 742008 m 2343 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 778146 m 2470 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 778146 m 2470 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 227043 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 844967 m 2535 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 844967 m 2535 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 232376 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 234617 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 240501 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 260314 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 299744 m 806 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 305149 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 322566 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 336073 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 356027 m 983 rms 2.21 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 362869 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 363110 m 1005 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 385487 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 391684 m 1095 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 392708 m 1098 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 405627 m 1145 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 417491 m 1188 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 420410 m 1198 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 461224 m 1348 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 497709 m 1486 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 574003 m 1730 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 596619 m 1808 rms 2.22 %NC 53.3 ENERGY -1.99086E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 603591 m 1827 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 614960 m 1869 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 623707 m 1891 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 632403 m 1915 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 652665 m 1992 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 670724 m 2069 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 686862 m 2125 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 705085 m 2208 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 742008 m 2343 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 778146 m 2470 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 844967 m 2535 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
