Monday, September 23 2024 11:13:03
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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
Processor 2 out of 4 rank in CG_COMM 2
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
0 size of FG_COMM1 1
Inside initializeInside initializeInside initializeInside initialize MPI: node= 3 iseed= -12238971
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 3 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
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
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
[dell15:106175] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:106175] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 97 97
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End of minim, proc 2 time 58.44338202476501
End of minim, proc 1 time 58.44787597656250
End of cycle, master time for 40 iters 58.46956396102905
sec, Eval/s 13334.11688377979
End of minim, proc 3 time 58.47659206390381
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 99.84775519371033
End of cycle, master time for 25 iters 37.96976613998413
sec, Eval/s 13343.35318611503
End of minim, proc 2 time 99.84779596328735
End of minim, proc 1 time 99.84781193733215
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 141.5836281776428
End of minim, proc 1 time 141.5888400077820
End of minim, proc 2 time 141.6318368911743
End of cycle, master time for 25 iters 38.28722620010376
sec, Eval/s 13311.25418530891
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 173.7989091873169
End of minim, proc 1 time 173.7989499568939
End of cycle, master time for 19 iters 28.73919296264648
sec, Eval/s 13282.07095084862
End of minim, proc 2 time 173.7989749908447
UPDATING 3 4
End of RUN, master time 173.8088080883026 sec, Eval/s
13310.60275624604
CG processor 3 is finishing work.
CG processor 2 is finishing work.
CG processor 1 is finishing work.
CG processor 0 is finishing work.
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Emin= -200.13488
Emin= -200.13488
Emin= -200.13488
Emin= -200.13488
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 5204 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 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 107153 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153678 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 162614 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184665 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 208165 m 494 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 234361 m 582 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 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299792 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305549 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322483 m 883 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335522 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 355839 m 987 rms 2.99 %NC 46.7 ENERGY -1.92908E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 365210 m 1015 rms 2.99 %NC 46.7 ENERGY -1.92908E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 373490 m 1037 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 379217 m 1051 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 381747 m 1063 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392690 m 1100 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 417760 m 1179 rms 2.87 %NC 53.3 ENERGY -1.93666E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 426672 m 1216 rms 2.85 %NC 53.3 ENERGY -1.93916E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 452686 m 1303 rms 2.85 %NC 53.3 ENERGY -1.93917E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 453637 m 1305 rms 2.78 %NC 46.7 ENERGY -1.96963E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 464046 m 1347 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5204 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 485619 m 1420 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@042.pdb:REMARK GM 42 e 497451 m 1452 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 502072 m 1474 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 539457 m 1581 rms 3.28 %NC 46.7 ENERGY -1.99802E+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@045.pdb:REMARK GM 45 e 549457 m 1630 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 557580 m 1650 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@047.pdb:REMARK GM 47 e 584730 m 1743 rms 3.39 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 606935 m 1828 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107153 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 611946 m 1838 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 616072 m 1855 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 628868 m 1897 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 636307 m 1924 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161523 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 656638 m 1984 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162614 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184665 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 694252 m 2108 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 787192 m 2458 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 208165 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 805885 m 2518 rms 3.38 %NC 46.7 ENERGY -2.00135E+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@057.pdb:REMARK GM 57 e 824400 m 2577 rms 3.38 %NC 46.7 ENERGY -2.00135E+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 234361 m 582 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 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299792 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305549 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322483 m 883 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335522 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 355839 m 987 rms 2.99 %NC 46.7 ENERGY -1.92908E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 365210 m 1015 rms 2.99 %NC 46.7 ENERGY -1.92908E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 373490 m 1037 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 379217 m 1051 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 381747 m 1063 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392690 m 1100 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 417760 m 1179 rms 2.87 %NC 53.3 ENERGY -1.93666E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 426672 m 1216 rms 2.85 %NC 53.3 ENERGY -1.93916E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 452686 m 1303 rms 2.85 %NC 53.3 ENERGY -1.93917E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 453637 m 1305 rms 2.78 %NC 46.7 ENERGY -1.96963E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 464046 m 1347 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 485619 m 1420 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 497451 m 1452 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 502072 m 1474 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 539457 m 1581 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 549457 m 1630 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 557580 m 1650 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 584730 m 1743 rms 3.39 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 606935 m 1828 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 611946 m 1838 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 616072 m 1855 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 628868 m 1897 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 636307 m 1924 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 656638 m 1984 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 694252 m 2108 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 787192 m 2458 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 805885 m 2518 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 824400 m 2577 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5204 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 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 107153 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153678 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 162614 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184665 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 208165 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5204 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@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@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234361 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+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@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 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299792 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305549 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+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 107153 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322483 m 883 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335522 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 355839 m 987 rms 2.99 %NC 46.7 ENERGY -1.92908E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 365210 m 1015 rms 2.99 %NC 46.7 ENERGY -1.92908E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 373490 m 1037 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 379217 m 1051 rms 2.99 %NC 46.7 ENERGY -1.92909E+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@034.pdb:REMARK GM 34 e 381747 m 1063 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162614 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392690 m 1100 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 417760 m 1179 rms 2.87 %NC 53.3 ENERGY -1.93666E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184665 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 426672 m 1216 rms 2.85 %NC 53.3 ENERGY -1.93916E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 208165 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 452686 m 1303 rms 2.85 %NC 53.3 ENERGY -1.93917E+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@039.pdb:REMARK GM 39 e 453637 m 1305 rms 2.78 %NC 46.7 ENERGY -1.96963E+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@040.pdb:REMARK GM 40 e 464046 m 1347 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234361 m 582 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@041.pdb:REMARK GM 41 e 485619 m 1420 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 497451 m 1452 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299792 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 502072 m 1474 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 539457 m 1581 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305549 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 549457 m 1630 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322483 m 883 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 557580 m 1650 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335522 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 584730 m 1743 rms 3.39 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 355839 m 987 rms 2.99 %NC 46.7 ENERGY -1.92908E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 365210 m 1015 rms 2.99 %NC 46.7 ENERGY -1.92908E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 606935 m 1828 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 373490 m 1037 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 611946 m 1838 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 616072 m 1855 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 379217 m 1051 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 381747 m 1063 rms 2.99 %NC 46.7 ENERGY -1.92909E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 628868 m 1897 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392690 m 1100 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 636307 m 1924 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 656638 m 1984 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 417760 m 1179 rms 2.87 %NC 53.3 ENERGY -1.93666E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 426672 m 1216 rms 2.85 %NC 53.3 ENERGY -1.93916E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 694252 m 2108 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 452686 m 1303 rms 2.85 %NC 53.3 ENERGY -1.93917E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 787192 m 2458 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 453637 m 1305 rms 2.78 %NC 46.7 ENERGY -1.96963E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 805885 m 2518 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 464046 m 1347 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 824400 m 2577 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 485619 m 1420 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 497451 m 1452 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 502072 m 1474 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 539457 m 1581 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 549457 m 1630 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 557580 m 1650 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 584730 m 1743 rms 3.39 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 606935 m 1828 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 611946 m 1838 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 616072 m 1855 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 628868 m 1897 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 636307 m 1924 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 656638 m 1984 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 694252 m 2108 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 787192 m 2458 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 805885 m 2518 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 824400 m 2577 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
