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 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
Processor 3 out of 4 rank in CG_COMM 3
Processor 1 out of 4 rank in CG_COMM 1
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= 0 iseed= -3059742
MPI: node= 2 iseed= -9179228
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
MPI: node= 1 iseed= -6119485
MPI: node= 3 iseed= -12238971
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
Call Read_Bridge.
ns= 0
ns= 0
Processor 3 0 0 ivec_start 1
ivec_end 21
Processor 1 0 0 ivec_start 1
ivec_end 21
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
[dell15:110332] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:110332] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 97 97
UPDATING 100 100
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UPDATING 100 100
End of minim, proc 2 time 74.04210710525513
End of minim, proc 3 time 74.04213690757751
End of cycle, master time for 43 iters 74.06282210350037
sec, Eval/s 11238.14859278313
End of minim, proc 1 time 74.06680321693420
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
UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 108.1905949115753
End of minim, proc 2 time 108.1920380592346
End of cycle, master time for 17 iters 30.13026499748230
sec, Eval/s 11271.82253552629
End of minim, proc 1 time 108.1960620880127
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 3 time 155.5228240489960
End of minim, proc 2 time 155.5269539356232
End of cycle, master time for 24 iters 43.25651907920837
sec, Eval/s 11287.52406327318
End of minim, proc 1 time 155.5305809974670
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 165.0557010173798
End of minim, proc 2 time 165.0557229518890
End of cycle, master time for 3 iters 5.549015998840332
sec, Eval/s 11277.85539149258
End of minim, proc 1 time 165.0610980987549
UPDATING 3 4
End of RUN, master time 165.0657000541687 sec, Eval/s
11260.00737518491
CG processor 2 is finishing work.
CG processor 0 is finishing work.
CG processor 1 is finishing work.
CG processor 3 is finishing work.
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Emin= -200.13486
Emin= -200.13486
Emin= -200.13486
Emin= -200.13486
difference 0 from reference emin -200.13486
difference 0 from reference emin -200.13486
difference 0 from reference emin -200.13486
difference 0 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 4675 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 65065 m 51 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77355 m 77 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 80526 m 89 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 93282 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107822 m 189 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132118 m 254 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133618 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 144113 m 295 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153817 m 318 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 160710 m 345 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 164803 m 365 rms 2.51 %NC 53.3 ENERGY -1.90304E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 192491 m 445 rms 2.51 %NC 46.7 ENERGY -1.90305E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 194382 m 450 rms 2.51 %NC 46.7 ENERGY -1.94878E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 201283 m 478 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 219684 m 525 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 222166 m 539 rms 2.48 %NC 46.7 ENERGY -1.98201E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 256089 m 632 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 260047 m 644 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 269786 m 674 rms 2.55 %NC 46.7 ENERGY -1.99018E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299461 m 772 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 353311 m 941 rms 3.08 %NC 46.7 ENERGY -1.99076E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 358854 m 965 rms 3.08 %NC 46.7 ENERGY -1.99077E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 371310 m 1015 rms 3.07 %NC 46.7 ENERGY -1.99077E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 375527 m 1032 rms 3.08 %NC 46.7 ENERGY -1.99077E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 394646 m 1091 rms 3.08 %NC 46.7 ENERGY -1.99077E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 500816 m 1369 rms 2.13 %NC 53.3 ENERGY -1.99390E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 518952 m 1426 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 522432 m 1440 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 561436 m 1583 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 591973 m 1670 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 629463 m 1795 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 658972 m 1882 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 662342 m 1897 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 670132 m 1931 rms 3.32 %NC 46.7 ENERGY -1.99796E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 696666 m 2018 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 720666 m 2081 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 722526 m 2091 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 759119 m 2213 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 818368 m 2396 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 825655 m 2419 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 854999 m 2505 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 857722 m 2514 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 877622 m 2578 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 963983 m 2697 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 984061 m 2749 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 4675 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 65065 m 51 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77355 m 77 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 80526 m 89 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 93282 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107822 m 189 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132118 m 254 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133618 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 144113 m 295 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153817 m 318 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 160710 m 345 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 164803 m 365 rms 2.51 %NC 53.3 ENERGY -1.90304E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 192491 m 445 rms 2.51 %NC 46.7 ENERGY -1.90305E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 194382 m 450 rms 2.51 %NC 46.7 ENERGY -1.94878E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 201283 m 478 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 219684 m 525 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 222166 m 539 rms 2.48 %NC 46.7 ENERGY -1.98201E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 256089 m 632 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 260047 m 644 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 269786 m 674 rms 2.55 %NC 46.7 ENERGY -1.99018E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299461 m 772 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 353311 m 941 rms 3.08 %NC 46.7 ENERGY -1.99076E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 358854 m 965 rms 3.08 %NC 46.7 ENERGY -1.99077E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 371310 m 1015 rms 3.07 %NC 46.7 ENERGY -1.99077E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 375527 m 1032 rms 3.08 %NC 46.7 ENERGY -1.99077E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 394646 m 1091 rms 3.08 %NC 46.7 ENERGY -1.99077E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 500816 m 1369 rms 2.13 %NC 53.3 ENERGY -1.99390E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 518952 m 1426 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 522432 m 1440 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 561436 m 1583 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 591973 m 1670 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 629463 m 1795 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 658972 m 1882 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 662342 m 1897 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 670132 m 1931 rms 3.32 %NC 46.7 ENERGY -1.99796E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 696666 m 2018 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 720666 m 2081 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 722526 m 2091 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 759119 m 2213 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 818368 m 2396 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 825655 m 2419 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 854999 m 2505 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 857722 m 2514 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 877622 m 2578 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 963983 m 2697 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 984061 m 2749 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 4675 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 65065 m 51 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77355 m 77 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 80526 m 89 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 93282 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107822 m 189 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132118 m 254 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 4675 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133618 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+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@014.pdb:REMARK GM 14 e 144113 m 295 rms 2.50 %NC 46.7 ENERGY -1.89896E+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@015.pdb:REMARK GM 15 e 153817 m 318 rms 2.50 %NC 46.7 ENERGY -1.89896E+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@016.pdb:REMARK GM 16 e 160710 m 345 rms 2.50 %NC 46.7 ENERGY -1.89896E+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@017.pdb:REMARK GM 17 e 164803 m 365 rms 2.51 %NC 53.3 ENERGY -1.90304E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77355 m 77 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 192491 m 445 rms 2.51 %NC 46.7 ENERGY -1.90305E+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 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 194382 m 450 rms 2.51 %NC 46.7 ENERGY -1.94878E+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@020.pdb:REMARK GM 20 e 201283 m 478 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 219684 m 525 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 93282 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 222166 m 539 rms 2.48 %NC 46.7 ENERGY -1.98201E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107822 m 189 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 256089 m 632 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132118 m 254 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 260047 m 644 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133618 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 144113 m 295 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 269786 m 674 rms 2.55 %NC 46.7 ENERGY -1.99018E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153817 m 318 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299461 m 772 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 160710 m 345 rms 2.50 %NC 46.7 ENERGY -1.89896E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 353311 m 941 rms 3.08 %NC 46.7 ENERGY -1.99076E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 164803 m 365 rms 2.51 %NC 53.3 ENERGY -1.90304E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 192491 m 445 rms 2.51 %NC 46.7 ENERGY -1.90305E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 358854 m 965 rms 3.08 %NC 46.7 ENERGY -1.99077E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 194382 m 450 rms 2.51 %NC 46.7 ENERGY -1.94878E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 371310 m 1015 rms 3.07 %NC 46.7 ENERGY -1.99077E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 201283 m 478 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 375527 m 1032 rms 3.08 %NC 46.7 ENERGY -1.99077E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 219684 m 525 rms 2.51 %NC 46.7 ENERGY -1.94880E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 394646 m 1091 rms 3.08 %NC 46.7 ENERGY -1.99077E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 222166 m 539 rms 2.48 %NC 46.7 ENERGY -1.98201E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 500816 m 1369 rms 2.13 %NC 53.3 ENERGY -1.99390E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 256089 m 632 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 518952 m 1426 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 260047 m 644 rms 2.48 %NC 46.7 ENERGY -1.98203E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 522432 m 1440 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 269786 m 674 rms 2.55 %NC 46.7 ENERGY -1.99018E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299461 m 772 rms 2.55 %NC 46.7 ENERGY -1.99019E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 561436 m 1583 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 353311 m 941 rms 3.08 %NC 46.7 ENERGY -1.99076E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 591973 m 1670 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 629463 m 1795 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 358854 m 965 rms 3.08 %NC 46.7 ENERGY -1.99077E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 371310 m 1015 rms 3.07 %NC 46.7 ENERGY -1.99077E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 658972 m 1882 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 375527 m 1032 rms 3.08 %NC 46.7 ENERGY -1.99077E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 662342 m 1897 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 394646 m 1091 rms 3.08 %NC 46.7 ENERGY -1.99077E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 670132 m 1931 rms 3.32 %NC 46.7 ENERGY -1.99796E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 500816 m 1369 rms 2.13 %NC 53.3 ENERGY -1.99390E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 696666 m 2018 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 518952 m 1426 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 720666 m 2081 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 522432 m 1440 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 561436 m 1583 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 722526 m 2091 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 759119 m 2213 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 591973 m 1670 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 818368 m 2396 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 629463 m 1795 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 658972 m 1882 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 825655 m 2419 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 662342 m 1897 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 854999 m 2505 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 670132 m 1931 rms 3.32 %NC 46.7 ENERGY -1.99796E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 857722 m 2514 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 696666 m 2018 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 720666 m 2081 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 877622 m 2578 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 722526 m 2091 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 963983 m 2697 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 759119 m 2213 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 818368 m 2396 rms 3.44 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 984061 m 2749 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 825655 m 2419 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 854999 m 2505 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 857722 m 2514 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 877622 m 2578 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 963983 m 2697 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 984061 m 2749 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
169.37s
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