CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
--------------------------------------------------------------------------
The library attempted to open the following supporting CUDA libraries,
but each of them failed. CUDA-aware support is disabled.
libcuda.so.1: cannot open shared object file: No such file or directory
/usr/lib64/libcuda.so.1: cannot open shared object file: No such file or directory
If you are not interested in CUDA-aware support, then run with
--mca mpi_cuda_support 0 to suppress this message. If you are interested
in CUDA-aware support, then try setting LD_LIBRARY_PATH to the location
of libcuda.so.1 to get passed this issue.
--------------------------------------------------------------------------
Processor 3 out of 4 rank in CG_COMM 3
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Processor 1 out of 4 rank in CG_COMM 1
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Processor 0 out of 4 rank in CG_COMM 0
Processor 2 out of 4 rank in CG_COMM 2
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
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
Inside initializeInside initializeInside initializeInside initialize MPI: node= 3 iseed= -12238971
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 3 0 0 ivec_start 1
ivec_end 21
MPI: node= 1 iseed= -6119485
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 1 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
[dell15:49243] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:49243] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
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UPDATING 100 100
End of minim, proc 1 time 47.77658081054688
End of minim, proc 2 time 47.77662205696106
End of minim, proc 3 time 47.78231310844421
End of cycle, master time for 32 iters 47.77515983581543
sec, Eval/s 12905.20015252350
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
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
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
UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 1 time 104.2176179885864
End of minim, proc 2 time 104.2176549434662
End of minim, proc 3 time 104.2185320854187
End of cycle, master time for 35 iters 53.00621819496155
sec, Eval/s 13195.86689673489
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
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 2 time 144.6388268470764
End of minim, proc 1 time 144.6422808170319
End of minim, proc 3 time 144.6490039825439
End of cycle, master time for 24 iters 36.92744588851929
sec, Eval/s 13195.68652191827
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
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 175.2428610324860
End of minim, proc 1 time 175.2428879737854
End of cycle, master time for 18 iters 27.18437194824219
End of minim, proc 2 time 175.2756209373474
sec, Eval/s 13270.05092068446
UPDATING 3 4
End of RUN, master time 175.2847468852997 sec, Eval/s
13120.82791496378
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= -200.13484
Emin= -200.13484
Emin= -200.13484
Emin= -200.13484
difference .00002 from reference emin -200.13486
difference .00002 from reference emin -200.13486
difference .00002 from reference emin -200.13486
difference .00002 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 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 65065 m 51 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 77685 m 80 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 81297 m 90 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85227 m 105 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 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149678 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153457 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 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184900 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 209595 m 499 rms 2.86 %NC 53.3 ENERGY -1.96742E+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@021.pdb:REMARK GM 21 e 235282 m 587 rms 2.86 %NC 53.3 ENERGY -1.96742E+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@022.pdb:REMARK GM 22 e 241541 m 610 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 253985 m 643 rms 2.28 %NC 46.7 ENERGY -1.96995E+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 65065 m 51 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 264353 m 688 rms 2.32 %NC 46.7 ENERGY -1.97713E+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 294361 m 791 rms 2.55 %NC 46.7 ENERGY -1.98938E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77685 m 80 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 313269 m 862 rms 2.55 %NC 46.7 ENERGY -1.98939E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 81297 m 90 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85227 m 105 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 316634 m 880 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 335975 m 952 rms 2.55 %NC 46.7 ENERGY -1.98940E+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@029.pdb:REMARK GM 29 e 365310 m 1047 rms 2.13 %NC 53.3 ENERGY -1.99546E+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@030.pdb:REMARK GM 30 e 365944 m 1048 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 386355 m 1121 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149678 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 390590 m 1132 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153457 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 412834 m 1224 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@034.pdb:REMARK GM 34 e 416745 m 1233 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 454879 m 1341 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184900 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 471018 m 1394 rms 3.29 %NC 46.7 ENERGY -1.99932E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 209595 m 499 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 487359 m 1447 rms 3.29 %NC 46.7 ENERGY -1.99932E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 235282 m 587 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 494395 m 1475 rms 3.29 %NC 46.7 ENERGY -1.99932E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 241541 m 610 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 512585 m 1532 rms 3.29 %NC 46.7 ENERGY -1.99932E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 253985 m 643 rms 2.28 %NC 46.7 ENERGY -1.96995E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 264353 m 688 rms 2.32 %NC 46.7 ENERGY -1.97713E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 514335 m 1546 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 294361 m 791 rms 2.55 %NC 46.7 ENERGY -1.98938E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 541832 m 1650 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 313269 m 862 rms 2.55 %NC 46.7 ENERGY -1.98939E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 549075 m 1668 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 316634 m 880 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 570874 m 1746 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 335975 m 952 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 365310 m 1047 rms 2.13 %NC 53.3 ENERGY -1.99546E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 597425 m 1844 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 365944 m 1048 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 605595 m 1873 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 386355 m 1121 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 643764 m 2017 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 390590 m 1132 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 654307 m 2066 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 412834 m 1224 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 661485 m 2092 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 416745 m 1233 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 747722 m 2221 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 454879 m 1341 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 471018 m 1394 rms 3.29 %NC 46.7 ENERGY -1.99932E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 487359 m 1447 rms 3.29 %NC 46.7 ENERGY -1.99932E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 494395 m 1475 rms 3.29 %NC 46.7 ENERGY -1.99932E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 512585 m 1532 rms 3.29 %NC 46.7 ENERGY -1.99932E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 514335 m 1546 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 541832 m 1650 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 549075 m 1668 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 570874 m 1746 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 597425 m 1844 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 605595 m 1873 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 643764 m 2017 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 654307 m 2066 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 661485 m 2092 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 747722 m 2221 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 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 65065 m 51 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 77685 m 80 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 81297 m 90 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85227 m 105 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 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149678 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153457 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 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184900 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 209595 m 499 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 235282 m 587 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 241541 m 610 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 253985 m 643 rms 2.28 %NC 46.7 ENERGY -1.96995E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 264353 m 688 rms 2.32 %NC 46.7 ENERGY -1.97713E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 294361 m 791 rms 2.55 %NC 46.7 ENERGY -1.98938E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 313269 m 862 rms 2.55 %NC 46.7 ENERGY -1.98939E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 316634 m 880 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 335975 m 952 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 365310 m 1047 rms 2.13 %NC 53.3 ENERGY -1.99546E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 365944 m 1048 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 386355 m 1121 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 390590 m 1132 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 412834 m 1224 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 416745 m 1233 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 454879 m 1341 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 471018 m 1394 rms 3.29 %NC 46.7 ENERGY -1.99932E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 487359 m 1447 rms 3.29 %NC 46.7 ENERGY -1.99932E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 494395 m 1475 rms 3.29 %NC 46.7 ENERGY -1.99932E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 512585 m 1532 rms 3.29 %NC 46.7 ENERGY -1.99932E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 514335 m 1546 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 541832 m 1650 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 549075 m 1668 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 570874 m 1746 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 597425 m 1844 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 605595 m 1873 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 643764 m 2017 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 654307 m 2066 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 661485 m 2092 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 747722 m 2221 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 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 65065 m 51 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 77685 m 80 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 81297 m 90 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85227 m 105 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 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149678 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153457 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 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184900 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 209595 m 499 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 235282 m 587 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 241541 m 610 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 253985 m 643 rms 2.28 %NC 46.7 ENERGY -1.96995E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 264353 m 688 rms 2.32 %NC 46.7 ENERGY -1.97713E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 294361 m 791 rms 2.55 %NC 46.7 ENERGY -1.98938E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 313269 m 862 rms 2.55 %NC 46.7 ENERGY -1.98939E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 316634 m 880 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 335975 m 952 rms 2.55 %NC 46.7 ENERGY -1.98940E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 365310 m 1047 rms 2.13 %NC 53.3 ENERGY -1.99546E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 365944 m 1048 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 386355 m 1121 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 390590 m 1132 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 412834 m 1224 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 416745 m 1233 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 454879 m 1341 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 471018 m 1394 rms 3.29 %NC 46.7 ENERGY -1.99932E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 487359 m 1447 rms 3.29 %NC 46.7 ENERGY -1.99932E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 494395 m 1475 rms 3.29 %NC 46.7 ENERGY -1.99932E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 512585 m 1532 rms 3.29 %NC 46.7 ENERGY -1.99932E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 514335 m 1546 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 541832 m 1650 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 549075 m 1668 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 570874 m 1746 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 597425 m 1844 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 605595 m 1873 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 643764 m 2017 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 654307 m 2066 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 661485 m 2092 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 747722 m 2221 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
179.14s
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