Friday, October 11 2024 18:28:01
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175.48s
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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 2 out of 4 rank in CG_COMM 2
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
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
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
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
MPI: node= 3 iseed= -12238971
MPI: node= 1 iseed= -6119485
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
Call Read_Bridge.
ns= 0
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
[dell15:184763] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:184763] 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 3 time 45.81747388839722
End of minim, proc 1 time 45.82021713256836
End of cycle, master time for 29 iters 45.81721591949463
sec, Eval/s 12123.73970902174
End of minim, proc 2 time 45.82112789154053
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 103.5960381031036
End of minim, proc 2 time 103.5960509777069
End of cycle, master time for 37 iters 54.39826393127441
sec, Eval/s 13259.55918209579
End of minim, proc 3 time 103.6027898788452
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 139.8772139549255
End of minim, proc 2 time 139.8772389888763
End of cycle, master time for 22 iters 32.83434414863586
sec, Eval/s 13251.18595426784
End of minim, proc 1 time 139.8968350887299
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 171.1293900012970
End of minim, proc 3 time 171.1318979263306
End of cycle, master time for 21 iters 27.83656620979309
sec, Eval/s 14968.44103758073
End of minim, proc 1 time 171.1359210014343
UPDATING 3 4
End of RUN, master time 171.1405379772186 sec, Eval/s
13231.14924589885
CG processor 3 is finishing work.
CG processor 1 is finishing work.
CG processor 2 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_divide_by_zero 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= -200.00124
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 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 64583 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 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 107822 m 189 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132706 m 257 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133618 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@015.pdb:REMARK GM 15 e 154108 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 162459 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184673 m 430 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 185151 m 432 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@021.pdb:REMARK GM 21 e 207588 m 493 rms 2.13 %NC 60.0 ENERGY -1.91901E+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@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@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 295932 m 797 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 314876 m 871 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 372878 m 1077 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 378679 m 1090 rms 2.65 %NC 53.3 ENERGY -1.92366E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 380440 m 1092 rms 3.03 %NC 46.7 ENERGY -1.92995E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 400908 m 1161 rms 2.06 %NC 46.7 ENERGY -1.96799E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 431469 m 1235 rms 2.06 %NC 46.7 ENERGY -1.96799E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 456490 m 1313 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 470078 m 1345 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 489715 m 1403 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 507813 m 1471 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 546335 m 1609 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 552836 m 1631 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 555369 m 1636 rms 3.32 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 575575 m 1706 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 582501 m 1724 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 600234 m 1787 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 666100 m 1856 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 687455 m 1909 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 707372 m 1972 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 726678 m 2029 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1047651 m 3069 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1068101 m 3127 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1075266 m 3151 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1152966 m 3411 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1241131 m 3708 rms 3.28 %NC 46.7 ENERGY -2.00001E+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@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 64583 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 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 107822 m 189 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132706 m 257 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133618 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@015.pdb:REMARK GM 15 e 154108 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 162459 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184673 m 430 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 185151 m 432 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@021.pdb:REMARK GM 21 e 207588 m 493 rms 2.13 %NC 60.0 ENERGY -1.91901E+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@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@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 295932 m 797 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 314876 m 871 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 372878 m 1077 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 378679 m 1090 rms 2.65 %NC 53.3 ENERGY -1.92366E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 380440 m 1092 rms 3.03 %NC 46.7 ENERGY -1.92995E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 400908 m 1161 rms 2.06 %NC 46.7 ENERGY -1.96799E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 431469 m 1235 rms 2.06 %NC 46.7 ENERGY -1.96799E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 456490 m 1313 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 470078 m 1345 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 489715 m 1403 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 507813 m 1471 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 546335 m 1609 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 552836 m 1631 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 555369 m 1636 rms 3.32 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 575575 m 1706 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 582501 m 1724 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 600234 m 1787 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 666100 m 1856 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 687455 m 1909 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 707372 m 1972 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 726678 m 2029 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1047651 m 3069 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1068101 m 3127 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1075266 m 3151 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1152966 m 3411 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1241131 m 3708 rms 3.28 %NC 46.7 ENERGY -2.00001E+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@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 64583 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 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 107822 m 189 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132706 m 257 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133618 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@015.pdb:REMARK GM 15 e 154108 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 162459 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184673 m 430 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 185151 m 432 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@021.pdb:REMARK GM 21 e 207588 m 493 rms 2.13 %NC 60.0 ENERGY -1.91901E+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@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@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 295932 m 797 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 314876 m 871 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 372878 m 1077 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 378679 m 1090 rms 2.65 %NC 53.3 ENERGY -1.92366E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 380440 m 1092 rms 3.03 %NC 46.7 ENERGY -1.92995E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 400908 m 1161 rms 2.06 %NC 46.7 ENERGY -1.96799E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 431469 m 1235 rms 2.06 %NC 46.7 ENERGY -1.96799E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 456490 m 1313 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 470078 m 1345 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 489715 m 1403 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 507813 m 1471 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 546335 m 1609 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 552836 m 1631 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 555369 m 1636 rms 3.32 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 575575 m 1706 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 582501 m 1724 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 600234 m 1787 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 666100 m 1856 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 687455 m 1909 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 707372 m 1972 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 726678 m 2029 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1047651 m 3069 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1068101 m 3127 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1075266 m 3151 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1152966 m 3411 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1241131 m 3708 rms 3.28 %NC 46.7 ENERGY -2.00001E+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@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 64583 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 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 107822 m 189 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132706 m 257 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133618 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@015.pdb:REMARK GM 15 e 154108 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 162459 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184673 m 430 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 185151 m 432 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@021.pdb:REMARK GM 21 e 207588 m 493 rms 2.13 %NC 60.0 ENERGY -1.91901E+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@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@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 295932 m 797 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 314876 m 871 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 372878 m 1077 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 378679 m 1090 rms 2.65 %NC 53.3 ENERGY -1.92366E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 380440 m 1092 rms 3.03 %NC 46.7 ENERGY -1.92995E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 400908 m 1161 rms 2.06 %NC 46.7 ENERGY -1.96799E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 431469 m 1235 rms 2.06 %NC 46.7 ENERGY -1.96799E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 456490 m 1313 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 470078 m 1345 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 489715 m 1403 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 507813 m 1471 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 546335 m 1609 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 552836 m 1631 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 555369 m 1636 rms 3.32 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 575575 m 1706 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 582501 m 1724 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 600234 m 1787 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 666100 m 1856 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 687455 m 1909 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 707372 m 1972 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 726678 m 2029 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1047651 m 3069 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1068101 m 3127 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1075266 m 3151 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1152966 m 3411 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1241131 m 3708 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
