Wednesday, September 25 2024 17:16:48
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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
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
Inside initializeInside initializeInside initializeInside initialize MPI: node= 3 iseed= -12238971
MPI: node= 1 iseed= -6119485
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 3 0 0 ivec_start 1
ivec_end 21
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 1 0 0 ivec_start 1
ivec_end 21
MPI: node= 0 iseed= -3059742
MPI: node= 2 iseed= -9179228
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
[dell15:100842] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:100842] 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 42.49164986610413
End of minim, proc 3 time 42.49170398712158
End of cycle, master time for 33 iters 42.48472189903259
End of minim, proc 1 time 42.49174404144287
sec, Eval/s 15098.22758224542
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 90.07029414176941
End of minim, proc 3 time 90.07031702995300
End of cycle, master time for 34 iters 44.57804679870605
sec, Eval/s 15119.25820894341
End of minim, proc 2 time 90.07033300399780
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
End of minim, proc 1 time 95.77580213546753
End of minim, proc 2 time 95.77581977844238
End of minim, proc 3 time 95.77595210075378
End of cycle, master time for 2 iters 2.668254137039185
sec, Eval/s 15299.51717616338
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 139.0093100070953
End of minim, proc 2 time 139.0092108249664
End of cycle, master time for 30 iters 40.03932380676270
sec, Eval/s 14958.36949920820
UPDATING 3 4
End of minim, proc 1 time 139.0111701488495
End of RUN, master time 139.0140600204468 sec, Eval/s
15041.83101833328
CG processor 0 is finishing work.
CG processor 1 is finishing work.
CG processor 2 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_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= -200.00126
Emin= -200.00126
difference .13360 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 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 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85392 m 107 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 85650 m 109 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 107641 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132487 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 133274 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149596 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 154032 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 161776 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 162236 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 181255 m 420 rms 2.91 %NC 46.7 ENERGY -1.91527E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 203153 m 492 rms 2.92 %NC 46.7 ENERGY -1.91682E+02
Emin= -200.00126
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 219350 m 528 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 227083 m 554 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
difference .13360 from reference emin -200.13486
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 235162 m 574 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 242309 m 599 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 261126 m 669 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 300831 m 802 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 307047 m 822 rms 2.80 %NC 53.3 ENERGY -1.92917E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 323278 m 872 rms 2.85 %NC 53.3 ENERGY -1.93917E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 354827 m 981 rms 2.55 %NC 46.7 ENERGY -1.98938E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 360318 m 1009 rms 2.55 %NC 46.7 ENERGY -1.98939E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 379007 m 1063 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 398496 m 1146 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 416727 m 1217 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 435045 m 1284 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 452676 m 1355 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 467472 m 1405 rms 2.23 %NC 46.7 ENERGY -1.98966E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 478859 m 1451 rms 2.24 %NC 46.7 ENERGY -1.98966E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 484067 m 1462 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 489767 m 1476 rms 2.13 %NC 53.3 ENERGY -1.99552E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 497357 m 1507 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 511566 m 1564 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 648015 m 2028 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 652739 m 2045 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 753373 m 2242 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 792599 m 2343 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 811727 m 2409 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 1011982 m 3001 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1032580 m 3070 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1052755 m 3132 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1253716 m 3761 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1289169 m 3883 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
Emin= -200.00126
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 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 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85392 m 107 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 85650 m 109 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 107641 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132487 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 133274 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149596 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 154032 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 161776 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
difference .13360 from reference emin -200.13486
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 162236 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 181255 m 420 rms 2.91 %NC 46.7 ENERGY -1.91527E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 203153 m 492 rms 2.92 %NC 46.7 ENERGY -1.91682E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 219350 m 528 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 227083 m 554 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 235162 m 574 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 242309 m 599 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 261126 m 669 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 300831 m 802 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 307047 m 822 rms 2.80 %NC 53.3 ENERGY -1.92917E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 323278 m 872 rms 2.85 %NC 53.3 ENERGY -1.93917E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 354827 m 981 rms 2.55 %NC 46.7 ENERGY -1.98938E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 360318 m 1009 rms 2.55 %NC 46.7 ENERGY -1.98939E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 379007 m 1063 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 398496 m 1146 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 416727 m 1217 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 435045 m 1284 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 452676 m 1355 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 467472 m 1405 rms 2.23 %NC 46.7 ENERGY -1.98966E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 478859 m 1451 rms 2.24 %NC 46.7 ENERGY -1.98966E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 484067 m 1462 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 489767 m 1476 rms 2.13 %NC 53.3 ENERGY -1.99552E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 497357 m 1507 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 511566 m 1564 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 648015 m 2028 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 652739 m 2045 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 753373 m 2242 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 792599 m 2343 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 811727 m 2409 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 1011982 m 3001 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1032580 m 3070 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1052755 m 3132 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1253716 m 3761 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1289169 m 3883 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
difference .13360 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 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 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85392 m 107 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 85650 m 109 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 107641 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132487 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 133274 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149596 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 154032 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 161776 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 162236 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 181255 m 420 rms 2.91 %NC 46.7 ENERGY -1.91527E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 203153 m 492 rms 2.92 %NC 46.7 ENERGY -1.91682E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 219350 m 528 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 227083 m 554 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 235162 m 574 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 242309 m 599 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 261126 m 669 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 300831 m 802 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 307047 m 822 rms 2.80 %NC 53.3 ENERGY -1.92917E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 323278 m 872 rms 2.85 %NC 53.3 ENERGY -1.93917E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 354827 m 981 rms 2.55 %NC 46.7 ENERGY -1.98938E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 360318 m 1009 rms 2.55 %NC 46.7 ENERGY -1.98939E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 379007 m 1063 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 398496 m 1146 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 416727 m 1217 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 435045 m 1284 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 452676 m 1355 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 467472 m 1405 rms 2.23 %NC 46.7 ENERGY -1.98966E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 478859 m 1451 rms 2.24 %NC 46.7 ENERGY -1.98966E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 484067 m 1462 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 489767 m 1476 rms 2.13 %NC 53.3 ENERGY -1.99552E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 497357 m 1507 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 511566 m 1564 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 648015 m 2028 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 652739 m 2045 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 753373 m 2242 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 792599 m 2343 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 811727 m 2409 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 1011982 m 3001 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1032580 m 3070 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1052755 m 3132 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1253716 m 3761 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1289169 m 3883 rms 3.28 %NC 46.7 ENERGY -2.00001E+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 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 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85392 m 107 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 85650 m 109 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 107641 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132487 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 133274 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149596 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 154032 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 161776 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 162236 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 181255 m 420 rms 2.91 %NC 46.7 ENERGY -1.91527E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 203153 m 492 rms 2.92 %NC 46.7 ENERGY -1.91682E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 219350 m 528 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 227083 m 554 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 235162 m 574 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 242309 m 599 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 261126 m 669 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 300831 m 802 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 307047 m 822 rms 2.80 %NC 53.3 ENERGY -1.92917E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 323278 m 872 rms 2.85 %NC 53.3 ENERGY -1.93917E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 354827 m 981 rms 2.55 %NC 46.7 ENERGY -1.98938E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 360318 m 1009 rms 2.55 %NC 46.7 ENERGY -1.98939E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 379007 m 1063 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 398496 m 1146 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 416727 m 1217 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 435045 m 1284 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 452676 m 1355 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 467472 m 1405 rms 2.23 %NC 46.7 ENERGY -1.98966E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 478859 m 1451 rms 2.24 %NC 46.7 ENERGY -1.98966E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 484067 m 1462 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 489767 m 1476 rms 2.13 %NC 53.3 ENERGY -1.99552E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 497357 m 1507 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 511566 m 1564 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 648015 m 2028 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 652739 m 2045 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 753373 m 2242 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 792599 m 2343 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 811727 m 2409 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 1011982 m 3001 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1032580 m 3070 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1052755 m 3132 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1253716 m 3761 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1289169 m 3883 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
