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 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
Inside initializeInside initializeInside initializeInside initialize MPI: node= 2 iseed= -9179228
MPI: node= 0 iseed= -3059742
MPI: node= 3 iseed= -12238971
MPI: node= 1 iseed= -6119485
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Call Read_Bridge.
ns= 0
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
Call Read_Bridge.
ns= 0
ns= 0
Processor 2 0 0 ivec_start 1
ivec_end 21
Processor 0 0 0 ivec_start 1
ivec_end 21
Processor 1 0 0 ivec_start 1
ivec_end 21
Processor 3 0 0 ivec_start 1
ivec_end 21
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
[dell15:11984] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:11984] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 100 100
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UPDATING 100 100
End of minim, proc 1 time 45.69775795936584
End of minim, proc 3 time 45.69776988029480
End of cycle, master time for 34 iters 45.70663094520569
sec, Eval/s 14383.77728579797
End of minim, proc 2 time 45.71064901351929
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 1 time 72.27527093887329
End of minim, proc 3 time 72.27533197402954
End of cycle, master time for 18 iters 23.59635686874390
sec, Eval/s 15151.61861590509
End of minim, proc 2 time 72.27536702156067
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
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UPDATING 100 100
End of minim, proc 1 time 104.9464969635010
End of minim, proc 3 time 104.9465460777283
End of cycle, master time for 22 iters 29.59318089485168
sec, Eval/s 15178.26020784885
End of minim, proc 2 time 104.9595630168915
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
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 2 time 153.9716100692749
End of minim, proc 3 time 153.9716820716858
End of minim, proc 1 time 153.9814910888672
End of cycle, master time for 35 iters 46.01939415931702
sec, Eval/s 15131.64205485348
UPDATING 3 4
End of RUN, master time 153.9866549968719 sec, Eval/s
14912.51303592930
CG processor 1 is finishing work.
CG processor 3 is finishing work.
CG processor 0 is finishing work.
CG processor 2 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= -200.13485
Emin= -200.13485
Emin= -200.13485
Emin= -200.13485
difference .00001 from reference emin -200.13486
difference .00001 from reference emin -200.13486
difference .00001 from reference emin -200.13486
difference .00001 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5513 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 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153457 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 163161 m 359 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184676 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 204167 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 207371 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 226454 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 232202 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 234479 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 241064 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 259470 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 296524 m 801 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 315594 m 875 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 338831 m 951 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 376093 m 1066 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 406024 m 1164 rms 2.85 %NC 53.3 ENERGY -1.93591E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 414736 m 1196 rms 2.86 %NC 53.3 ENERGY -1.93592E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 418756 m 1212 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 425859 m 1232 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 432244 m 1260 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 445488 m 1303 rms 2.19 %NC 53.3 ENERGY -1.97064E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 452275 m 1334 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 482615 m 1422 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 490475 m 1445 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 570346 m 1709 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 767390 m 2269 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 776612 m 2294 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 848070 m 2525 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 869012 m 2582 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 880373 m 2601 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 888083 m 2622 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 951534 m 2809 rms 3.39 %NC 46.7 ENERGY -2.00132E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 969100 m 2859 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 986643 m 2906 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1045191 m 3060 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1085362 m 3181 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1105228 m 3238 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1173028 m 3292 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5513 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 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153457 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 163161 m 359 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184676 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 204167 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 207371 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 226454 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 232202 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 234479 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 241064 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 259470 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 296524 m 801 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 315594 m 875 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 338831 m 951 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 376093 m 1066 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 406024 m 1164 rms 2.85 %NC 53.3 ENERGY -1.93591E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 414736 m 1196 rms 2.86 %NC 53.3 ENERGY -1.93592E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 418756 m 1212 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 425859 m 1232 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 432244 m 1260 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 445488 m 1303 rms 2.19 %NC 53.3 ENERGY -1.97064E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 452275 m 1334 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 482615 m 1422 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 490475 m 1445 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 570346 m 1709 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 767390 m 2269 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 776612 m 2294 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 848070 m 2525 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 869012 m 2582 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 880373 m 2601 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 888083 m 2622 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 951534 m 2809 rms 3.39 %NC 46.7 ENERGY -2.00132E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 969100 m 2859 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 986643 m 2906 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1045191 m 3060 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1085362 m 3181 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1105228 m 3238 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1173028 m 3292 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5513 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@001.pdb:REMARK GM 1 e 5513 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+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@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153457 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 163161 m 359 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184676 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153457 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 204167 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 207371 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 163161 m 359 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 226454 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 232202 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184676 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 204167 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 234479 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 241064 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 207371 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 259470 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 226454 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 296524 m 801 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 232202 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 315594 m 875 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 234479 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 338831 m 951 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 241064 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 376093 m 1066 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 406024 m 1164 rms 2.85 %NC 53.3 ENERGY -1.93591E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 259470 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 296524 m 801 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 414736 m 1196 rms 2.86 %NC 53.3 ENERGY -1.93592E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 418756 m 1212 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 315594 m 875 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 425859 m 1232 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 338831 m 951 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 432244 m 1260 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 376093 m 1066 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 406024 m 1164 rms 2.85 %NC 53.3 ENERGY -1.93591E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 445488 m 1303 rms 2.19 %NC 53.3 ENERGY -1.97064E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 452275 m 1334 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 414736 m 1196 rms 2.86 %NC 53.3 ENERGY -1.93592E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 418756 m 1212 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 482615 m 1422 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 425859 m 1232 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 490475 m 1445 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 432244 m 1260 rms 2.85 %NC 53.3 ENERGY -1.93593E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 570346 m 1709 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 445488 m 1303 rms 2.19 %NC 53.3 ENERGY -1.97064E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 767390 m 2269 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 452275 m 1334 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 776612 m 2294 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 482615 m 1422 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 848070 m 2525 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 490475 m 1445 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 869012 m 2582 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 570346 m 1709 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 880373 m 2601 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 767390 m 2269 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 776612 m 2294 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 888083 m 2622 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 951534 m 2809 rms 3.39 %NC 46.7 ENERGY -2.00132E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 848070 m 2525 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 969100 m 2859 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 869012 m 2582 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 880373 m 2601 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 986643 m 2906 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1045191 m 3060 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 888083 m 2622 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 951534 m 2809 rms 3.39 %NC 46.7 ENERGY -2.00132E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1085362 m 3181 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1105228 m 3238 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 969100 m 2859 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 986643 m 2906 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1173028 m 3292 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 1045191 m 3060 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 1085362 m 3181 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1105228 m 3238 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1173028 m 3292 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
157.55s
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