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
Processor 0 out of 4 rank in CG_COMM 0
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
MPI: node= 1 iseed= -6119485
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Call Read_Bridge.
ns= 0
Processor 3 0 0 ivec_start 1
ivec_end 21
Processor 1 0 0 ivec_start 1
ivec_end 21
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
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
[dell15:30651] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:30651] 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
UPDATING 100 100
UPDATING 100 100
End of minim, proc 1 time 44.09158921241760
End of minim, proc 2 time 44.09162712097168
End of cycle, master time for 30 iters 44.08463406562805
sec, Eval/s 13372.95891176864
End of minim, proc 3 time 44.09164094924927
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
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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
End of minim, proc 2 time 87.03207302093506
End of minim, proc 1 time 87.03209614753723
End of minim, proc 3 time 87.03211784362793
End of cycle, master time for 27 iters 39.54195404052734
sec, Eval/s 13319.90319598722
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
End of minim, proc 1 time 135.5306260585785
End of minim, proc 2 time 135.5306630134583
End of minim, proc 3 time 135.5306780338287
End of cycle, master time for 30 iters 45.02843618392944
sec, Eval/s 13321.75955544483
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
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 172.0559370517731
End of minim, proc 2 time 172.0588729381561
End of minim, proc 1 time 172.0688750743866
End of cycle, master time for 22 iters 33.09402990341187
sec, Eval/s 13184.64391533700
UPDATING 3 4
End of RUN, master time 172.0787160396576 sec, Eval/s
13297.85026680836
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= -200.13486
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 5566 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 64783 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77274 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 85526 m 107 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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153904 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 162108 m 356 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 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 208165 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 226582 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 232057 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 234329 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 240838 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 260314 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 299745 m 806 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 305608 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322858 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335775 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 362694 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363724 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 385144 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 385480 m 1076 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392224 m 1097 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 393171 m 1102 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 405065 m 1145 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 417612 m 1190 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 420200 m 1201 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 441486 m 1276 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 470241 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 481079 m 1405 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 501308 m 1460 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 560440 m 1663 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 562954 m 1676 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 582459 m 1739 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 582739 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 591962 m 1761 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 596447 m 1772 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 598995 m 1782 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 616561 m 1857 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 699841 m 1990 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 719930 m 2057 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5566 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 804525 m 2333 rms 3.30 %NC 46.7 ENERGY -1.99728E+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@055.pdb:REMARK GM 55 e 835248 m 2429 rms 3.29 %NC 46.7 ENERGY -1.99729E+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@056.pdb:REMARK GM 56 e 880571 m 2548 rms 3.29 %NC 46.7 ENERGY -1.99801E+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 64783 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 910808 m 2628 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77274 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 917698 m 2653 rms 3.28 %NC 46.7 ENERGY -1.99802E+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@059.pdb:REMARK GM 59 e 1056631 m 3079 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85526 m 107 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@060.pdb:REMARK GM 60 e 1068347 m 3112 rms 3.38 %NC 46.7 ENERGY -2.00134E+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@061.pdb:REMARK GM 61 e 1076292 m 3148 rms 3.38 %NC 46.7 ENERGY -2.00135E+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@062.pdb:REMARK GM 62 e 1089545 m 3198 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1107723 m 3263 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153904 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1148643 m 3412 rms 3.38 %NC 46.7 ENERGY -2.00135E+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 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1166536 m 3470 rms 3.38 %NC 46.7 ENERGY -2.00135E+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 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 208165 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 226582 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 232057 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 234329 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 240838 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 260314 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 299745 m 806 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 305608 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322858 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335775 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 362694 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363724 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 385144 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 385480 m 1076 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5566 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392224 m 1097 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 393171 m 1102 rms 2.55 %NC 46.7 ENERGY -1.99071E+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 405065 m 1145 rms 2.55 %NC 46.7 ENERGY -1.99071E+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@038.pdb:REMARK GM 38 e 417612 m 1190 rms 2.55 %NC 46.7 ENERGY -1.99072E+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@039.pdb:REMARK GM 39 e 420200 m 1201 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64783 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 441486 m 1276 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77274 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 470241 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+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@042.pdb:REMARK GM 42 e 481079 m 1405 rms 2.21 %NC 53.3 ENERGY -1.99144E+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@043.pdb:REMARK GM 43 e 501308 m 1460 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85526 m 107 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 560440 m 1663 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 562954 m 1676 rms 2.13 %NC 53.3 ENERGY -1.99551E+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@046.pdb:REMARK GM 46 e 582459 m 1739 rms 2.13 %NC 53.3 ENERGY -1.99555E+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@047.pdb:REMARK GM 47 e 582739 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99555E+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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 591962 m 1761 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 596447 m 1772 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 598995 m 1782 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153904 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 616561 m 1857 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@052.pdb:REMARK GM 52 e 699841 m 1990 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 719930 m 2057 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@054.pdb:REMARK GM 54 e 804525 m 2333 rms 3.30 %NC 46.7 ENERGY -1.99728E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 835248 m 2429 rms 3.29 %NC 46.7 ENERGY -1.99729E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 880571 m 2548 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 910808 m 2628 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 208165 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 917698 m 2653 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 226582 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1056631 m 3079 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 232057 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1068347 m 3112 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 234329 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1076292 m 3148 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 240838 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1089545 m 3198 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 260314 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1107723 m 3263 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 299745 m 806 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1148643 m 3412 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5566 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 305608 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1166536 m 3470 rms 3.38 %NC 46.7 ENERGY -2.00135E+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@029.pdb:REMARK GM 29 e 322858 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335775 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+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@031.pdb:REMARK GM 31 e 362694 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64783 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363724 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77274 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 385144 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+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@034.pdb:REMARK GM 34 e 385480 m 1076 rms 2.92 %NC 46.7 ENERGY -1.92727E+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@035.pdb:REMARK GM 35 e 392224 m 1097 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85526 m 107 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 393171 m 1102 rms 2.55 %NC 46.7 ENERGY -1.99071E+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@037.pdb:REMARK GM 37 e 405065 m 1145 rms 2.55 %NC 46.7 ENERGY -1.99071E+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@038.pdb:REMARK GM 38 e 417612 m 1190 rms 2.55 %NC 46.7 ENERGY -1.99072E+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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 420200 m 1201 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 441486 m 1276 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 470241 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153904 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@042.pdb:REMARK GM 42 e 481079 m 1405 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 501308 m 1460 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162108 m 356 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@044.pdb:REMARK GM 44 e 560440 m 1663 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 562954 m 1676 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 582459 m 1739 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 208165 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 582739 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 226582 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 591962 m 1761 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 596447 m 1772 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 232057 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 598995 m 1782 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 234329 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 616561 m 1857 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 240838 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 260314 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 699841 m 1990 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 299745 m 806 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 719930 m 2057 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 305608 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 804525 m 2333 rms 3.30 %NC 46.7 ENERGY -1.99728E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 835248 m 2429 rms 3.29 %NC 46.7 ENERGY -1.99729E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322858 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335775 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 880571 m 2548 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 362694 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 910808 m 2628 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363724 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 917698 m 2653 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 385144 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1056631 m 3079 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 385480 m 1076 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1068347 m 3112 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392224 m 1097 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1076292 m 3148 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 393171 m 1102 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1089545 m 3198 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 405065 m 1145 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1107723 m 3263 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 417612 m 1190 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1148643 m 3412 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 420200 m 1201 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1166536 m 3470 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 441486 m 1276 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 470241 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 481079 m 1405 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 501308 m 1460 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 560440 m 1663 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 562954 m 1676 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 582459 m 1739 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 582739 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 591962 m 1761 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 596447 m 1772 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 598995 m 1782 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 616561 m 1857 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 699841 m 1990 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 719930 m 2057 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 804525 m 2333 rms 3.30 %NC 46.7 ENERGY -1.99728E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 835248 m 2429 rms 3.29 %NC 46.7 ENERGY -1.99729E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 880571 m 2548 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 910808 m 2628 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 917698 m 2653 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1056631 m 3079 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1068347 m 3112 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1076292 m 3148 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1089545 m 3198 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1107723 m 3263 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1148643 m 3412 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1166536 m 3470 rms 3.38 %NC 46.7 ENERGY -2.00135E+02