Tuesday, September 24 2024 23:25:14
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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 0 out of 4 rank in CG_COMM 0
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Processor 2 out of 4 rank in CG_COMM 2
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Processor 1 out of 4 rank in CG_COMM 1
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
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
0 size of FG_COMM1 1
Inside initializeInside initializeInside initializeInside initialize MPI: node= 2 iseed= -9179228
MPI: node= 0 iseed= -3059742
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
indpdb= 0 pdbref= F
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
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
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
[dell15:78331] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:78331] 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 1 time 59.44357609748840
End of minim, proc 3 time 59.44849109649658
End of cycle, master time for 39 iters 59.44615101814270
sec, Eval/s 12836.57540363059
End of minim, proc 2 time 59.45009613037109
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 88.51715803146362
End of minim, proc 3 time 88.51719999313354
End of minim, proc 1 time 88.53629302978516
End of cycle, master time for 18 iters 26.10739612579346
sec, Eval/s 14608.54227523652
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 119.7302241325378
End of minim, proc 3 time 119.7389841079712
End of minim, proc 1 time 119.7503829002380
End of cycle, master time for 21 iters 27.75649595260620
sec, Eval/s 15184.44549771875
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 164.4481501579285
End of cycle, master time for 31 iters 41.71297407150269
sec, Eval/s 15020.02707661237
End of minim, proc 1 time 164.4482359886169
End of minim, proc 3 time 164.4482331275940
UPDATING 3 4
End of RUN, master time 164.4544889926910 sec, Eval/s
14157.85007913940
CG processor 0 is finishing work.
CG processor 2 is finishing work.
CG processor 3 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= -200.13480
Emin= -200.13480
Emin= -200.13480
Emin= -200.13480
difference .00006 from reference emin -200.13486
difference .00006 from reference emin -200.13486
difference .00006 from reference emin -200.13486
difference .00006 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 4675 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 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 77557 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77685 m 80 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80526 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 107339 m 187 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132535 m 257 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132987 m 258 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@001.pdb:REMARK GM 1 e 4675 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+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@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162752 m 357 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184301 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+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@019.pdb:REMARK GM 19 e 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77557 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+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 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 207811 m 493 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 4675 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@009.pdb:REMARK GM 9 e 85227 m 105 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 226872 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 232271 m 575 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@005.pdb:REMARK GM 5 e 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+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 107339 m 187 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 234136 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 240789 m 609 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77557 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77685 m 80 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132535 m 257 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132987 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 258976 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+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@027.pdb:REMARK GM 27 e 295871 m 800 rms 2.13 %NC 60.0 ENERGY -1.91902E+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@028.pdb:REMARK GM 28 e 314741 m 871 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107339 m 187 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162752 m 357 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132535 m 257 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 373185 m 1079 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 379032 m 1092 rms 2.65 %NC 53.3 ENERGY -1.92366E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132987 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184301 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+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@019.pdb:REMARK GM 19 e 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 380793 m 1094 rms 3.03 %NC 46.7 ENERGY -1.92995E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 395100 m 1146 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+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 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 412712 m 1200 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 207811 m 493 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 422873 m 1221 rms 2.32 %NC 46.7 ENERGY -1.93381E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 226872 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162752 m 357 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184301 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 232271 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 424036 m 1225 rms 2.19 %NC 53.3 ENERGY -1.96906E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 234136 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 440528 m 1281 rms 2.19 %NC 53.3 ENERGY -1.96907E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 207811 m 493 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 441072 m 1282 rms 2.13 %NC 53.3 ENERGY -1.99397E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 240789 m 609 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 258976 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 226872 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 295871 m 800 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 460291 m 1339 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 518034 m 1501 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 232271 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 314741 m 871 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 548062 m 1596 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 373185 m 1079 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 234136 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 240789 m 609 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 582367 m 1692 rms 3.29 %NC 46.7 ENERGY -1.99632E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 379032 m 1092 rms 2.65 %NC 53.3 ENERGY -1.92366E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 380793 m 1094 rms 3.03 %NC 46.7 ENERGY -1.92995E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 4675 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@042.pdb:REMARK GM 42 e 597192 m 1733 rms 3.28 %NC 46.7 ENERGY -1.99633E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 258976 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 295871 m 800 rms 2.13 %NC 60.0 ENERGY -1.91902E+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@032.pdb:REMARK GM 32 e 395100 m 1146 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 412712 m 1200 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 604391 m 1751 rms 3.29 %NC 46.7 ENERGY -1.99633E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 604555 m 1752 rms 3.29 %NC 46.7 ENERGY -1.99634E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 314741 m 871 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 373185 m 1079 rms 2.13 %NC 53.3 ENERGY -1.91934E+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@030.pdb:REMARK GM 30 e 379032 m 1092 rms 2.65 %NC 53.3 ENERGY -1.92366E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 422873 m 1221 rms 2.32 %NC 46.7 ENERGY -1.93381E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 424036 m 1225 rms 2.19 %NC 53.3 ENERGY -1.96906E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 612595 m 1772 rms 3.28 %NC 46.7 ENERGY -1.99634E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 619660 m 1788 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77557 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 380793 m 1094 rms 3.03 %NC 46.7 ENERGY -1.92995E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 395100 m 1146 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 440528 m 1281 rms 2.19 %NC 53.3 ENERGY -1.96907E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 441072 m 1282 rms 2.13 %NC 53.3 ENERGY -1.99397E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 635712 m 1842 rms 3.29 %NC 46.7 ENERGY -1.99801E+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 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 412712 m 1200 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 422873 m 1221 rms 2.32 %NC 46.7 ENERGY -1.93381E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 460291 m 1339 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 518034 m 1501 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 644593 m 1868 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 424036 m 1225 rms 2.19 %NC 53.3 ENERGY -1.96906E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 548062 m 1596 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 582367 m 1692 rms 3.29 %NC 46.7 ENERGY -1.99632E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 652844 m 1898 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 668269 m 1944 rms 3.28 %NC 46.7 ENERGY -1.99802E+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@042.pdb:REMARK GM 42 e 597192 m 1733 rms 3.28 %NC 46.7 ENERGY -1.99633E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 440528 m 1281 rms 2.19 %NC 53.3 ENERGY -1.96907E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 441072 m 1282 rms 2.13 %NC 53.3 ENERGY -1.99397E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 604391 m 1751 rms 3.29 %NC 46.7 ENERGY -1.99633E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 673430 m 1966 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107339 m 187 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132535 m 257 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 604555 m 1752 rms 3.29 %NC 46.7 ENERGY -1.99634E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 612595 m 1772 rms 3.28 %NC 46.7 ENERGY -1.99634E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132987 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 680882 m 1988 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 691766 m 2025 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 460291 m 1339 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 518034 m 1501 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 548062 m 1596 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 582367 m 1692 rms 3.29 %NC 46.7 ENERGY -1.99632E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 619660 m 1788 rms 3.29 %NC 46.7 ENERGY -1.99801E+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@042.pdb:REMARK GM 42 e 597192 m 1733 rms 3.28 %NC 46.7 ENERGY -1.99633E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 635712 m 1842 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 703017 m 2063 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 711147 m 2084 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 644593 m 1868 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 652844 m 1898 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 717668 m 2113 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 604391 m 1751 rms 3.29 %NC 46.7 ENERGY -1.99633E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 604555 m 1752 rms 3.29 %NC 46.7 ENERGY -1.99634E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 612595 m 1772 rms 3.28 %NC 46.7 ENERGY -1.99634E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 668269 m 1944 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 728783 m 2147 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 731527 m 2160 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162752 m 357 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184301 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 619660 m 1788 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 635712 m 1842 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 673430 m 1966 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 680882 m 1988 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 691766 m 2025 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 703017 m 2063 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 769811 m 2277 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 807608 m 2410 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 644593 m 1868 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 652844 m 1898 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 668269 m 1944 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 207811 m 493 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 711147 m 2084 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 717668 m 2113 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 875643 m 2478 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 226872 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 673430 m 1966 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 680882 m 1988 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 728783 m 2147 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 731527 m 2160 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1080322 m 3073 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 232271 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1108306 m 3152 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 691766 m 2025 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 703017 m 2063 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1128969 m 3207 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 769811 m 2277 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 807608 m 2410 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 234136 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 240789 m 609 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 875643 m 2478 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 711147 m 2084 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 717668 m 2113 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1172354 m 3320 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 258976 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1080322 m 3073 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1108306 m 3152 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 728783 m 2147 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 731527 m 2160 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 295871 m 800 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 314741 m 871 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 769811 m 2277 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1128969 m 3207 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1172354 m 3320 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 373185 m 1079 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 807608 m 2410 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 379032 m 1092 rms 2.65 %NC 53.3 ENERGY -1.92366E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 875643 m 2478 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1080322 m 3073 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 380793 m 1094 rms 3.03 %NC 46.7 ENERGY -1.92995E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 395100 m 1146 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1108306 m 3152 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1128969 m 3207 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 412712 m 1200 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 422873 m 1221 rms 2.32 %NC 46.7 ENERGY -1.93381E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1172354 m 3320 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 424036 m 1225 rms 2.19 %NC 53.3 ENERGY -1.96906E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 440528 m 1281 rms 2.19 %NC 53.3 ENERGY -1.96907E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 441072 m 1282 rms 2.13 %NC 53.3 ENERGY -1.99397E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 460291 m 1339 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 518034 m 1501 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 548062 m 1596 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 582367 m 1692 rms 3.29 %NC 46.7 ENERGY -1.99632E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 597192 m 1733 rms 3.28 %NC 46.7 ENERGY -1.99633E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 604391 m 1751 rms 3.29 %NC 46.7 ENERGY -1.99633E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 604555 m 1752 rms 3.29 %NC 46.7 ENERGY -1.99634E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 612595 m 1772 rms 3.28 %NC 46.7 ENERGY -1.99634E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 619660 m 1788 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 635712 m 1842 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 644593 m 1868 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 652844 m 1898 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 668269 m 1944 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 673430 m 1966 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 680882 m 1988 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 691766 m 2025 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 703017 m 2063 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 711147 m 2084 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 717668 m 2113 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 728783 m 2147 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 731527 m 2160 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 769811 m 2277 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 807608 m 2410 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 875643 m 2478 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1080322 m 3073 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1108306 m 3152 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1128969 m 3207 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1172354 m 3320 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
