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
0 size of FG_COMM1 1
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
Inside initializeInside initializeInside initializeInside initialize MPI: node= 1 iseed= -6119485
MPI: node= 3 iseed= -12238971
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
MPI: node= 2 iseed= -9179228
MPI: node= 0 iseed= -3059742
Processor 1 0 0 ivec_start 1
ivec_end 21
Processor 3 0 0 ivec_start 1
ivec_end 21
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
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
[dell15:109648] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:109648] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 100 100
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End of minim, proc 1 time 52.45914316177368
End of minim, proc 2 time 52.45933604240417
End of minim, proc 3 time 52.46161293983459
End of cycle, master time for 39 iters 52.45442199707031
sec, Eval/s 14313.37857544086
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
End of minim, proc 2 time 84.58977413177490
End of minim, proc 3 time 84.58980488777161
End of cycle, master time for 22 iters 29.15304613113403
sec, Eval/s 14961.90134087483
End of minim, proc 1 time 84.58982110023499
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 117.9811408519745
End of minim, proc 2 time 117.9938130378723
End of cycle, master time for 22 iters 30.36350393295288
sec, Eval/s 14588.86303037163
End of minim, proc 1 time 117.9957771301270
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 132.2787489891052
End of minim, proc 1 time 132.2816770076752
End of cycle, master time for 7 iters 10.87697100639343
sec, Eval/s 13233.55554734789
End of minim, proc 2 time 132.3000090122223
UPDATING 3 4
End of RUN, master time 132.3013858795166 sec, Eval/s
14434.79966067138
CG processor 0 is finishing work.
CG processor 2 is finishing work.
CG processor 1 is finishing work.
CG processor 3 is finishing work.
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_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= -200.13479
Emin= -200.13479
Emin= -200.13479
Emin= -200.13479
difference .00007 from reference emin -200.13486
difference .00007 from reference emin -200.13486
difference .00007 from reference emin -200.13486
difference .00007 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5875 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 19537 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 85425 m 106 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 149403 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153391 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 163161 m 359 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 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207349 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226501 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232072 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234146 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240911 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 259185 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 296205 m 801 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 315504 m 873 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 336002 m 944 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 338875 m 951 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 376411 m 1068 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 385178 m 1090 rms 3.11 %NC 46.7 ENERGY -1.93802E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 407169 m 1170 rms 3.11 %NC 46.7 ENERGY -1.93803E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 414140 m 1193 rms 3.11 %NC 46.7 ENERGY -1.93803E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 418508 m 1213 rms 3.27 %NC 46.7 ENERGY -1.95768E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 439949 m 1277 rms 3.27 %NC 46.7 ENERGY -1.95768E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 449714 m 1307 rms 3.27 %NC 46.7 ENERGY -1.95768E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 451853 m 1314 rms 3.27 %NC 46.7 ENERGY -1.95768E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 455652 m 1332 rms 2.41 %NC 46.7 ENERGY -1.96213E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 486663 m 1426 rms 2.13 %NC 53.3 ENERGY -1.99395E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 497441 m 1459 rms 2.13 %NC 53.3 ENERGY -1.99397E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 500679 m 1462 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 515394 m 1512 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 524057 m 1536 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 530346 m 1570 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 550904 m 1640 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 599992 m 1821 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 624196 m 1905 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 643486 m 1971 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 660383 m 2028 rms 3.38 %NC 46.7 ENERGY -2.00132E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 665532 m 2052 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 674397 m 2078 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 682120 m 2112 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 777482 m 2456 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 862137 m 2588 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 883230 m 2642 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5875 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 19537 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 85425 m 106 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 149403 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153391 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 163161 m 359 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 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207349 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226501 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232072 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234146 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240911 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 259185 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 296205 m 801 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 315504 m 873 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 336002 m 944 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 338875 m 951 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 376411 m 1068 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5875 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 385178 m 1090 rms 3.11 %NC 46.7 ENERGY -1.93802E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 407169 m 1170 rms 3.11 %NC 46.7 ENERGY -1.93803E+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@033.pdb:REMARK GM 33 e 414140 m 1193 rms 3.11 %NC 46.7 ENERGY -1.93803E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 418508 m 1213 rms 3.27 %NC 46.7 ENERGY -1.95768E+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@035.pdb:REMARK GM 35 e 439949 m 1277 rms 3.27 %NC 46.7 ENERGY -1.95768E+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@036.pdb:REMARK GM 36 e 449714 m 1307 rms 3.27 %NC 46.7 ENERGY -1.95768E+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@037.pdb:REMARK GM 37 e 451853 m 1314 rms 3.27 %NC 46.7 ENERGY -1.95768E+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@038.pdb:REMARK GM 38 e 455652 m 1332 rms 2.41 %NC 46.7 ENERGY -1.96213E+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@001.pdb:REMARK GM 1 e 5875 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 486663 m 1426 rms 2.13 %NC 53.3 ENERGY -1.99395E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+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@040.pdb:REMARK GM 40 e 497441 m 1459 rms 2.13 %NC 53.3 ENERGY -1.99397E+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@041.pdb:REMARK GM 41 e 500679 m 1462 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+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@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 515394 m 1512 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@043.pdb:REMARK GM 43 e 524057 m 1536 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@013.pdb:REMARK GM 13 e 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+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@014.pdb:REMARK GM 14 e 149403 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 530346 m 1570 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@045.pdb:REMARK GM 45 e 550904 m 1640 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153391 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+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@016.pdb:REMARK GM 16 e 161523 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 599992 m 1821 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 624196 m 1905 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 163161 m 359 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@010.pdb:REMARK GM 10 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 643486 m 1971 rms 3.28 %NC 46.7 ENERGY -1.99802E+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@019.pdb:REMARK GM 19 e 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 660383 m 2028 rms 3.38 %NC 46.7 ENERGY -2.00132E+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@020.pdb:REMARK GM 20 e 207349 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+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@050.pdb:REMARK GM 50 e 665532 m 2052 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226501 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 674397 m 2078 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149403 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 682120 m 2112 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232072 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153391 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@023.pdb:REMARK GM 23 e 234146 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 777482 m 2456 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240911 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 163161 m 359 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 862137 m 2588 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 259185 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 883230 m 2642 rms 3.38 %NC 46.7 ENERGY -2.00135E+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 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 296205 m 801 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 315504 m 873 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207349 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 336002 m 944 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226501 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 338875 m 951 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232072 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 376411 m 1068 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234146 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 385178 m 1090 rms 3.11 %NC 46.7 ENERGY -1.93802E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240911 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 407169 m 1170 rms 3.11 %NC 46.7 ENERGY -1.93803E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 259185 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 414140 m 1193 rms 3.11 %NC 46.7 ENERGY -1.93803E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 296205 m 801 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 418508 m 1213 rms 3.27 %NC 46.7 ENERGY -1.95768E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 315504 m 873 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 439949 m 1277 rms 3.27 %NC 46.7 ENERGY -1.95768E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 336002 m 944 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 338875 m 951 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 449714 m 1307 rms 3.27 %NC 46.7 ENERGY -1.95768E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 376411 m 1068 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 451853 m 1314 rms 3.27 %NC 46.7 ENERGY -1.95768E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 385178 m 1090 rms 3.11 %NC 46.7 ENERGY -1.93802E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 455652 m 1332 rms 2.41 %NC 46.7 ENERGY -1.96213E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 407169 m 1170 rms 3.11 %NC 46.7 ENERGY -1.93803E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 486663 m 1426 rms 2.13 %NC 53.3 ENERGY -1.99395E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 414140 m 1193 rms 3.11 %NC 46.7 ENERGY -1.93803E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 497441 m 1459 rms 2.13 %NC 53.3 ENERGY -1.99397E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 418508 m 1213 rms 3.27 %NC 46.7 ENERGY -1.95768E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 500679 m 1462 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 439949 m 1277 rms 3.27 %NC 46.7 ENERGY -1.95768E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 515394 m 1512 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 449714 m 1307 rms 3.27 %NC 46.7 ENERGY -1.95768E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 524057 m 1536 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 451853 m 1314 rms 3.27 %NC 46.7 ENERGY -1.95768E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 530346 m 1570 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 455652 m 1332 rms 2.41 %NC 46.7 ENERGY -1.96213E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 550904 m 1640 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 486663 m 1426 rms 2.13 %NC 53.3 ENERGY -1.99395E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 599992 m 1821 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 497441 m 1459 rms 2.13 %NC 53.3 ENERGY -1.99397E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 624196 m 1905 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 500679 m 1462 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 643486 m 1971 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 515394 m 1512 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 660383 m 2028 rms 3.38 %NC 46.7 ENERGY -2.00132E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 524057 m 1536 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 665532 m 2052 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 674397 m 2078 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 530346 m 1570 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 682120 m 2112 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 550904 m 1640 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 599992 m 1821 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 777482 m 2456 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 624196 m 1905 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 862137 m 2588 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 643486 m 1971 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 883230 m 2642 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 660383 m 2028 rms 3.38 %NC 46.7 ENERGY -2.00132E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 665532 m 2052 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 674397 m 2078 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 682120 m 2112 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 777482 m 2456 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 862137 m 2588 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 883230 m 2642 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
135.71s
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