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 1 out of 4 rank in CG_COMM 1
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
Processor 3 out of 4 rank in CG_COMM 3
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
0 size of FG_COMM1 1
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= 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
Processor 1 0 0 ivec_start 1
ivec_end 21
Processor 3 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
UPDATING 97 97
[dell15:11430] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:11430] 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 2 time 55.65295410156250
End of minim, proc 3 time 55.65819692611694
End of cycle, master time for 41 iters 55.65669989585876
sec, Eval/s 14287.76771687768
End of minim, proc 1 time 55.66096997261047
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
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 95.54169607162476
End of minim, proc 1 time 95.54171800613403
End of cycle, master time for 28 iters 36.90173697471619
sec, Eval/s 15224.32400363509
End of minim, proc 2 time 95.54173207283020
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
UPDATING 100 100
End of minim, proc 1 time 126.3550429344177
End of minim, proc 2 time 126.3632020950317
End of cycle, master time for 21 iters 27.80800294876099
sec, Eval/s 15224.07059507532
End of minim, proc 3 time 126.3935449123383
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
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UPDATING 100 100
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UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 1 time 154.2242789268494
End of minim, proc 3 time 154.2416150569916
End of minim, proc 2 time 154.2489750385284
End of cycle, master time for 19 iters 24.87119007110596
sec, Eval/s 15212.34001743833
UPDATING 3 4
End of RUN, master time 154.2540390491486 sec, Eval/s
14875.22151215051
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= -200.13483
Emin= -200.13483
Emin= -200.13483
Emin= -200.13483
difference .00003 from reference emin -200.13486
difference .00003 from reference emin -200.13486
difference .00003 from reference emin -200.13486
difference .00003 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 64129 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 85392 m 107 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 86025 m 110 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 107339 m 187 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 134045 m 260 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153457 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 161523 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+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@020.pdb:REMARK GM 20 e 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+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@021.pdb:REMARK GM 21 e 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+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@022.pdb:REMARK GM 22 e 208126 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+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 64129 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 226340 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 231684 m 574 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@025.pdb:REMARK GM 25 e 234326 m 582 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@026.pdb:REMARK GM 26 e 240911 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+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@027.pdb:REMARK GM 27 e 258971 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 296252 m 801 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 86025 m 110 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@029.pdb:REMARK GM 29 e 315357 m 874 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 107339 m 187 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 338732 m 951 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 375832 m 1064 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 134045 m 260 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 394677 m 1131 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 413775 m 1194 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153457 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 427731 m 1234 rms 2.69 %NC 46.7 ENERGY -1.93859E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 161523 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 443262 m 1284 rms 2.93 %NC 46.7 ENERGY -1.94542E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 455599 m 1324 rms 3.27 %NC 46.7 ENERGY -1.95801E+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@019.pdb:REMARK GM 19 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+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@037.pdb:REMARK GM 37 e 461117 m 1337 rms 3.47 %NC 46.7 ENERGY -1.95956E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 486032 m 1403 rms 3.47 %NC 46.7 ENERGY -1.95959E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+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@039.pdb:REMARK GM 39 e 489239 m 1414 rms 3.42 %NC 46.7 ENERGY -1.96185E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 208126 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 226340 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+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 64129 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 231684 m 574 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 510944 m 1485 rms 3.42 %NC 46.7 ENERGY -1.96185E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 518242 m 1513 rms 2.05 %NC 46.7 ENERGY -1.96693E+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@025.pdb:REMARK GM 25 e 234326 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 240911 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 526591 m 1541 rms 2.00 %NC 53.3 ENERGY -1.97163E+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@043.pdb:REMARK GM 43 e 541305 m 1605 rms 2.00 %NC 53.3 ENERGY -1.97164E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 258971 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 296252 m 801 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 548556 m 1631 rms 2.00 %NC 53.3 ENERGY -1.97164E+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@029.pdb:REMARK GM 29 e 315357 m 874 rms 2.13 %NC 60.0 ENERGY -1.91902E+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@045.pdb:REMARK GM 45 e 555791 m 1656 rms 2.18 %NC 46.7 ENERGY -1.97761E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 556920 m 1657 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 338732 m 951 rms 2.33 %NC 46.7 ENERGY -1.93547E+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@010.pdb:REMARK GM 10 e 86025 m 110 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 375832 m 1064 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 394677 m 1131 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 572621 m 1708 rms 2.22 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 576535 m 1719 rms 2.13 %NC 53.3 ENERGY -1.99555E+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@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@033.pdb:REMARK GM 33 e 413775 m 1194 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 427731 m 1234 rms 2.69 %NC 46.7 ENERGY -1.93859E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 107339 m 187 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 595273 m 1777 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 605876 m 1818 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@013.pdb:REMARK GM 13 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 665359 m 2031 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 443262 m 1284 rms 2.93 %NC 46.7 ENERGY -1.94542E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 455599 m 1324 rms 3.27 %NC 46.7 ENERGY -1.95801E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64129 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 134045 m 260 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 813699 m 2556 rms 3.33 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 461117 m 1337 rms 3.47 %NC 46.7 ENERGY -1.95956E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 486032 m 1403 rms 3.47 %NC 46.7 ENERGY -1.95959E+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@053.pdb:REMARK GM 53 e 832657 m 2623 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 833305 m 2624 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153457 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 161523 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 489239 m 1414 rms 3.42 %NC 46.7 ENERGY -1.96185E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 510944 m 1485 rms 3.42 %NC 46.7 ENERGY -1.96185E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 839822 m 2653 rms 3.33 %NC 46.7 ENERGY -1.99990E+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@041.pdb:REMARK GM 41 e 518242 m 1513 rms 2.05 %NC 46.7 ENERGY -1.96693E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 526591 m 1541 rms 2.00 %NC 53.3 ENERGY -1.97163E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 894292 m 2686 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 86025 m 110 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 541305 m 1605 rms 2.00 %NC 53.3 ENERGY -1.97164E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 548556 m 1631 rms 2.00 %NC 53.3 ENERGY -1.97164E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 905464 m 2729 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 946560 m 2852 rms 3.32 %NC 46.7 ENERGY -1.99990E+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@020.pdb:REMARK GM 20 e 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 986748 m 2985 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 107339 m 187 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 555791 m 1656 rms 2.18 %NC 46.7 ENERGY -1.97761E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 556920 m 1657 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1223740 m 3662 rms 3.28 %NC 46.7 ENERGY -2.00000E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 208126 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 134045 m 260 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 572621 m 1708 rms 2.22 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 576535 m 1719 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1238277 m 3709 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1238991 m 3712 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 226340 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 595273 m 1777 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 231684 m 574 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153457 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1274039 m 3828 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1409706 m 4241 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 605876 m 1818 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 665359 m 2031 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 234326 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 240911 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 161523 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 813699 m 2556 rms 3.33 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1446721 m 4357 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 258971 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 832657 m 2623 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 833305 m 2624 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 296252 m 801 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 839822 m 2653 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 894292 m 2686 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 315357 m 874 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 905464 m 2729 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 338732 m 951 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 208126 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 375832 m 1064 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 946560 m 2852 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 226340 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 986748 m 2985 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 394677 m 1131 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1223740 m 3662 rms 3.28 %NC 46.7 ENERGY -2.00000E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 231684 m 574 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 413775 m 1194 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 234326 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1238277 m 3709 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 427731 m 1234 rms 2.69 %NC 46.7 ENERGY -1.93859E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 240911 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 443262 m 1284 rms 2.93 %NC 46.7 ENERGY -1.94542E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1238991 m 3712 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 258971 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1274039 m 3828 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 455599 m 1324 rms 3.27 %NC 46.7 ENERGY -1.95801E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 296252 m 801 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 315357 m 874 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 461117 m 1337 rms 3.47 %NC 46.7 ENERGY -1.95956E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1409706 m 4241 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1446721 m 4357 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 486032 m 1403 rms 3.47 %NC 46.7 ENERGY -1.95959E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 338732 m 951 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 489239 m 1414 rms 3.42 %NC 46.7 ENERGY -1.96185E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 375832 m 1064 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 510944 m 1485 rms 3.42 %NC 46.7 ENERGY -1.96185E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 394677 m 1131 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 518242 m 1513 rms 2.05 %NC 46.7 ENERGY -1.96693E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 413775 m 1194 rms 2.33 %NC 46.7 ENERGY -1.93547E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 526591 m 1541 rms 2.00 %NC 53.3 ENERGY -1.97163E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 427731 m 1234 rms 2.69 %NC 46.7 ENERGY -1.93859E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 541305 m 1605 rms 2.00 %NC 53.3 ENERGY -1.97164E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 443262 m 1284 rms 2.93 %NC 46.7 ENERGY -1.94542E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 548556 m 1631 rms 2.00 %NC 53.3 ENERGY -1.97164E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 455599 m 1324 rms 3.27 %NC 46.7 ENERGY -1.95801E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 555791 m 1656 rms 2.18 %NC 46.7 ENERGY -1.97761E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 461117 m 1337 rms 3.47 %NC 46.7 ENERGY -1.95956E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 556920 m 1657 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 486032 m 1403 rms 3.47 %NC 46.7 ENERGY -1.95959E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 489239 m 1414 rms 3.42 %NC 46.7 ENERGY -1.96185E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 572621 m 1708 rms 2.22 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 576535 m 1719 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 510944 m 1485 rms 3.42 %NC 46.7 ENERGY -1.96185E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 595273 m 1777 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 518242 m 1513 rms 2.05 %NC 46.7 ENERGY -1.96693E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 605876 m 1818 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 526591 m 1541 rms 2.00 %NC 53.3 ENERGY -1.97163E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 665359 m 2031 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 541305 m 1605 rms 2.00 %NC 53.3 ENERGY -1.97164E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 548556 m 1631 rms 2.00 %NC 53.3 ENERGY -1.97164E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 813699 m 2556 rms 3.33 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 555791 m 1656 rms 2.18 %NC 46.7 ENERGY -1.97761E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 832657 m 2623 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 556920 m 1657 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 833305 m 2624 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 572621 m 1708 rms 2.22 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 839822 m 2653 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 576535 m 1719 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 894292 m 2686 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 595273 m 1777 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 905464 m 2729 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 946560 m 2852 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 605876 m 1818 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 665359 m 2031 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 986748 m 2985 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1223740 m 3662 rms 3.28 %NC 46.7 ENERGY -2.00000E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 813699 m 2556 rms 3.33 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1238277 m 3709 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 832657 m 2623 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 833305 m 2624 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1238991 m 3712 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1274039 m 3828 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 839822 m 2653 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 894292 m 2686 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1409706 m 4241 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 905464 m 2729 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1446721 m 4357 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 946560 m 2852 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 986748 m 2985 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1223740 m 3662 rms 3.28 %NC 46.7 ENERGY -2.00000E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1238277 m 3709 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1238991 m 3712 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1274039 m 3828 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1409706 m 4241 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1446721 m 4357 rms 3.38 %NC 46.7 ENERGY -2.00135E+02