Saturday, September 21 2024 16:55:41
UNRES
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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 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
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 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
Inside initializeInside initializeInside initializeInside initialize MPI: node= 1 iseed= -6119485
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
MPI: node= 3 iseed= -12238971
Processor 1 0 0 ivec_start 1
ivec_end 21
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 3 0 0 ivec_start 1
ivec_end 21
MPI: node= 0 iseed= -3059742
MPI: node= 2 iseed= -9179228
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 2 0 0 ivec_start 1
ivec_end 21
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 0 0 0 ivec_start 1
ivec_end 21
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
[dell15:60622] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:60622] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
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End of minim, proc 2 time 46.38655185699463
End of minim, proc 1 time 46.39882898330688
End of cycle, master time for 34 iters 46.39538288116455
sec, Eval/s 14079.11648607574
End of minim, proc 3 time 46.39959311485291
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 83.31660389900208
End of minim, proc 2 time 83.31992697715759
End of cycle, master time for 18 iters 32.21426916122437
sec, Eval/s 11029.70855001373
End of minim, proc 3 time 83.36658811569214
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 126.5782949924469
End of cycle, master time for 22 iters 39.17560720443726
sec, Eval/s 11303.64100520803
End of minim, proc 2 time 126.5783438682556
End of minim, proc 3 time 126.5783190727234
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 194.3667650222778
End of minim, proc 2 time 194.3668420314789
End of minim, proc 1 time 194.3668389320374
End of cycle, master time for 35 iters 63.81862902641296
sec, Eval/s 10914.17992874344
UPDATING 3 4
End of RUN, master time 194.3720920085907 sec, Eval/s
11749.23815657170
CG processor 0 is finishing work.
CG processor 1 is finishing work.
CG processor 3 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= -200.08962
Emin= -200.08962
Emin= -200.08962
Emin= -200.08962
difference .04524 from reference emin -200.13486
difference .04524 from reference emin -200.13486
difference .04524 from reference emin -200.13486
difference .04524 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@001.pdb:REMARK GM 1 e 5513 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+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@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@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@008.pdb:REMARK GM 8 e 85425 m 106 rms 2.46 %NC 46.7 ENERGY -1.88323E+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 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+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@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@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 132118 m 254 rms 2.30 %NC 46.7 ENERGY -1.88697E+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@012.pdb:REMARK GM 12 e 132987 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132118 m 254 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 144133 m 295 rms 2.50 %NC 46.7 ENERGY -1.89895E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132987 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 144133 m 295 rms 2.50 %NC 46.7 ENERGY -1.89895E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153847 m 317 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153847 m 317 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161143 m 347 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 163998 m 360 rms 2.51 %NC 53.3 ENERGY -1.90304E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 191774 m 444 rms 2.51 %NC 46.7 ENERGY -1.90305E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 192904 m 448 rms 2.92 %NC 46.7 ENERGY -1.91683E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161143 m 347 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 163998 m 360 rms 2.51 %NC 53.3 ENERGY -1.90304E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 191774 m 444 rms 2.51 %NC 46.7 ENERGY -1.90305E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 192904 m 448 rms 2.92 %NC 46.7 ENERGY -1.91683E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 194429 m 451 rms 2.51 %NC 46.7 ENERGY -1.94878E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 194429 m 451 rms 2.51 %NC 46.7 ENERGY -1.94878E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 201831 m 479 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 201831 m 479 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 211174 m 503 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 211174 m 503 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 215925 m 520 rms 2.51 %NC 46.7 ENERGY -1.94880E+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@023.pdb:REMARK GM 23 e 219990 m 531 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 249365 m 624 rms 2.52 %NC 46.7 ENERGY -1.95741E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 268666 m 694 rms 2.52 %NC 46.7 ENERGY -1.95741E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 215925 m 520 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 219990 m 531 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 249365 m 624 rms 2.52 %NC 46.7 ENERGY -1.95741E+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@026.pdb:REMARK GM 26 e 276361 m 715 rms 2.52 %NC 46.7 ENERGY -1.95741E+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@025.pdb:REMARK GM 25 e 268666 m 694 rms 2.52 %NC 46.7 ENERGY -1.95741E+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@027.pdb:REMARK GM 27 e 296605 m 785 rms 2.52 %NC 46.7 ENERGY -1.95741E+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@026.pdb:REMARK GM 26 e 276361 m 715 rms 2.52 %NC 46.7 ENERGY -1.95741E+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@027.pdb:REMARK GM 27 e 296605 m 785 rms 2.52 %NC 46.7 ENERGY -1.95741E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 315441 m 847 rms 2.52 %NC 46.7 ENERGY -1.95741E+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@004.pdb:REMARK GM 4 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 342918 m 943 rms 2.30 %NC 46.7 ENERGY -1.97764E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 315441 m 847 rms 2.52 %NC 46.7 ENERGY -1.95741E+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@030.pdb:REMARK GM 30 e 355706 m 986 rms 2.31 %NC 46.7 ENERGY -1.97764E+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 77537 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 342918 m 943 rms 2.30 %NC 46.7 ENERGY -1.97764E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 367947 m 1026 rms 2.55 %NC 46.7 ENERGY -1.99017E+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@030.pdb:REMARK GM 30 e 355706 m 986 rms 2.31 %NC 46.7 ENERGY -1.97764E+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@032.pdb:REMARK GM 32 e 377363 m 1061 rms 2.55 %NC 46.7 ENERGY -1.99018E+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@007.pdb:REMARK GM 7 e 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 367947 m 1026 rms 2.55 %NC 46.7 ENERGY -1.99017E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 378586 m 1065 rms 2.55 %NC 46.7 ENERGY -1.99019E+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@034.pdb:REMARK GM 34 e 391121 m 1105 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 377363 m 1061 rms 2.55 %NC 46.7 ENERGY -1.99018E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 378586 m 1065 rms 2.55 %NC 46.7 ENERGY -1.99019E+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@035.pdb:REMARK GM 35 e 409870 m 1177 rms 2.55 %NC 46.7 ENERGY -1.99019E+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@034.pdb:REMARK GM 34 e 391121 m 1105 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 487098 m 1436 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132118 m 254 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132987 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132118 m 254 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 409870 m 1177 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 500950 m 1483 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 487098 m 1436 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 513579 m 1517 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 144133 m 295 rms 2.50 %NC 46.7 ENERGY -1.89895E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132987 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153847 m 317 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 500950 m 1483 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 144133 m 295 rms 2.50 %NC 46.7 ENERGY -1.89895E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 523930 m 1552 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 527091 m 1566 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153847 m 317 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 513579 m 1517 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161143 m 347 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 163998 m 360 rms 2.51 %NC 53.3 ENERGY -1.90304E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 604444 m 1810 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 523930 m 1552 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161143 m 347 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 611954 m 1833 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 163998 m 360 rms 2.51 %NC 53.3 ENERGY -1.90304E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 666621 m 2014 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 191774 m 444 rms 2.51 %NC 46.7 ENERGY -1.90305E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 527091 m 1566 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 604444 m 1810 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 192904 m 448 rms 2.92 %NC 46.7 ENERGY -1.91683E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 191774 m 444 rms 2.51 %NC 46.7 ENERGY -1.90305E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 690180 m 2094 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 611954 m 1833 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 194429 m 451 rms 2.51 %NC 46.7 ENERGY -1.94878E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 192904 m 448 rms 2.92 %NC 46.7 ENERGY -1.91683E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 758640 m 2172 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 201831 m 479 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 194429 m 451 rms 2.51 %NC 46.7 ENERGY -1.94878E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 666621 m 2014 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 764523 m 2196 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 211174 m 503 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 201831 m 479 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 806193 m 2301 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 690180 m 2094 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 758640 m 2172 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 826713 m 2358 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 215925 m 520 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 211174 m 503 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 219990 m 531 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 847405 m 2418 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 764523 m 2196 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 215925 m 520 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 249365 m 624 rms 2.52 %NC 46.7 ENERGY -1.95741E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 806193 m 2301 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 268666 m 694 rms 2.52 %NC 46.7 ENERGY -1.95741E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1746994 m 4612 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1774858 m 4689 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 826713 m 2358 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 219990 m 531 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 276361 m 715 rms 2.52 %NC 46.7 ENERGY -1.95741E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1811980 m 4805 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 847405 m 2418 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 1851878 m 4902 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 249365 m 624 rms 2.52 %NC 46.7 ENERGY -1.95741E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 296605 m 785 rms 2.52 %NC 46.7 ENERGY -1.95741E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 315441 m 847 rms 2.52 %NC 46.7 ENERGY -1.95741E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1746994 m 4612 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 268666 m 694 rms 2.52 %NC 46.7 ENERGY -1.95741E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1774858 m 4689 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 2307776 m 6104 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 276361 m 715 rms 2.52 %NC 46.7 ENERGY -1.95741E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 342918 m 943 rms 2.30 %NC 46.7 ENERGY -1.97764E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1811980 m 4805 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 296605 m 785 rms 2.52 %NC 46.7 ENERGY -1.95741E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 355706 m 986 rms 2.31 %NC 46.7 ENERGY -1.97764E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 1851878 m 4902 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 367947 m 1026 rms 2.55 %NC 46.7 ENERGY -1.99017E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 2307776 m 6104 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 315441 m 847 rms 2.52 %NC 46.7 ENERGY -1.95741E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 377363 m 1061 rms 2.55 %NC 46.7 ENERGY -1.99018E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 342918 m 943 rms 2.30 %NC 46.7 ENERGY -1.97764E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 378586 m 1065 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 355706 m 986 rms 2.31 %NC 46.7 ENERGY -1.97764E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391121 m 1105 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 367947 m 1026 rms 2.55 %NC 46.7 ENERGY -1.99017E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 409870 m 1177 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 377363 m 1061 rms 2.55 %NC 46.7 ENERGY -1.99018E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 487098 m 1436 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 378586 m 1065 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 500950 m 1483 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391121 m 1105 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 513579 m 1517 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 409870 m 1177 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 487098 m 1436 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 500950 m 1483 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 513579 m 1517 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 523930 m 1552 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 527091 m 1566 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 604444 m 1810 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 611954 m 1833 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 666621 m 2014 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 690180 m 2094 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 758640 m 2172 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 764523 m 2196 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 523930 m 1552 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 527091 m 1566 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 604444 m 1810 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 611954 m 1833 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 666621 m 2014 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 690180 m 2094 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 758640 m 2172 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 764523 m 2196 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 806193 m 2301 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 826713 m 2358 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 847405 m 2418 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1746994 m 4612 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1774858 m 4689 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 806193 m 2301 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1811980 m 4805 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 826713 m 2358 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 1851878 m 4902 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 2307776 m 6104 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 847405 m 2418 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1746994 m 4612 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1774858 m 4689 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1811980 m 4805 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 1851878 m 4902 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 2307776 m 6104 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
