Friday, September 27 2024 02:13:02
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CTEST_FULL_OUTPUT
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CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
--------------------------------------------------------------------------
The library attempted to open the following supporting CUDA libraries,
but each of them failed. CUDA-aware support is disabled.
libcuda.so.1: cannot open shared object file: No such file or directory
/usr/lib64/libcuda.so.1: cannot open shared object file: No such file or directory
If you are not interested in CUDA-aware support, then run with
--mca mpi_cuda_support 0 to suppress this message. If you are interested
in CUDA-aware support, then try setting LD_LIBRARY_PATH to the location
of libcuda.so.1 to get passed this issue.
--------------------------------------------------------------------------
Processor 0 out of 4 rank in CG_COMM 0
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Processor 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 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
0 size of FG_COMM1 1
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
Processor 1 0 0 ivec_start 1
ivec_end 21
MPI: node= 0 iseed= -3059742
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 0 0 0 ivec_start 1
ivec_end 21
MPI: node= 3 iseed= -12238971
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 3 0 0 ivec_start 1
ivec_end 21
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
[dell15:76046] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:76046] 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 39.38555908203125
End of minim, proc 3 time 39.38558602333069
End of minim, proc 1 time 39.38780713081360
End of cycle, master time for 30 iters 39.38081908226013
sec, Eval/s 14969.34329295233
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 2 time 82.88166117668152
End of minim, proc 3 time 82.88324213027954
End of minim, proc 1 time 82.89543604850769
End of cycle, master time for 31 iters 40.53387880325317
sec, Eval/s 14865.09600832085
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 2 time 120.0943830013275
End of cycle, master time for 23 iters 34.03969597816467
sec, Eval/s 13618.21798577045
UPDATING 3 4
End of minim, proc 3 time 120.0945429801941
End of minim, proc 1 time 120.0945329666138
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 1 time 167.3269050121307
End of minim, proc 3 time 167.3327760696411
End of minim, proc 2 time 167.3385481834412
End of cycle, master time for 25 iters 43.12663197517395
sec, Eval/s 11674.41038033829
UPDATING 3 4
End of RUN, master time 167.3401989936829 sec, Eval/s
13714.17037747538
CG processor 0 is finishing work.
CG processor 2 is finishing work.
CG processor 3 is finishing work.
CG processor 1 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= -200.13475
Emin= -200.13475
Emin= -200.13475
Emin= -200.13475
difference .00011 from reference emin -200.13486
difference .00011 from reference emin -200.13486
difference .00011 from reference emin -200.13486
difference .00011 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5513 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64129 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77467 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85526 m 107 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@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 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234649 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240533 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299869 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305867 m 825 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322737 m 883 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335771 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 362690 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 363879 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 385013 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 392163 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 392639 m 1098 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 405131 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 417289 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 419915 m 1199 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 441335 m 1275 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 470507 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 480356 m 1403 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 501650 m 1461 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 560168 m 1663 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 563056 m 1676 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 582880 m 1741 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 583160 m 1742 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 591501 m 1760 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 595941 m 1772 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 598882 m 1783 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 616726 m 1859 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 699917 m 1991 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 720045 m 2059 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1434285 m 4196 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 1463607 m 4272 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 1472357 m 4295 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 1754117 m 5060 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 2004193 m 5653 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 2038615 m 5768 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 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64129 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77467 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85526 m 107 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@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 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234649 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+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@024.pdb:REMARK GM 24 e 240533 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+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@025.pdb:REMARK GM 25 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299869 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5513 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305867 m 825 rms 2.13 %NC 53.3 ENERGY -1.91934E+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@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 77467 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322737 m 883 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335771 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+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@007.pdb:REMARK GM 7 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 362690 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+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 77467 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85526 m 107 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 363879 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 80866 m 89 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@008.pdb:REMARK GM 8 e 85526 m 107 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 385013 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+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@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 392163 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+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 392639 m 1098 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 405131 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 417289 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 419915 m 1199 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 441335 m 1275 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 470507 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 480356 m 1403 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 501650 m 1461 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 560168 m 1663 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 563056 m 1676 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234649 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 582880 m 1741 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 583160 m 1742 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240533 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 591501 m 1760 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 595941 m 1772 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299869 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305867 m 825 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 598882 m 1783 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322737 m 883 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234649 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240533 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335771 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 616726 m 1859 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 699917 m 1991 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 362690 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 363879 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 720045 m 2059 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299869 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 385013 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 392163 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305867 m 825 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1434285 m 4196 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 1463607 m 4272 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 1472357 m 4295 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 392639 m 1098 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322737 m 883 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 405131 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 1754117 m 5060 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335771 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 417289 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 362690 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 2004193 m 5653 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 2038615 m 5768 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 419915 m 1199 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 363879 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 441335 m 1275 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 385013 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 470507 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 392163 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 480356 m 1403 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 392639 m 1098 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 501650 m 1461 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 405131 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 560168 m 1663 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 417289 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 563056 m 1676 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 419915 m 1199 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 582880 m 1741 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 441335 m 1275 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 470507 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 480356 m 1403 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 501650 m 1461 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 560168 m 1663 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 563056 m 1676 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 582880 m 1741 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 583160 m 1742 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 591501 m 1760 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 595941 m 1772 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 598882 m 1783 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 583160 m 1742 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 591501 m 1760 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 595941 m 1772 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 598882 m 1783 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 616726 m 1859 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 699917 m 1991 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 720045 m 2059 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1434285 m 4196 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 1463607 m 4272 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 1472357 m 4295 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 1754117 m 5060 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 2004193 m 5653 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 2038615 m 5768 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 616726 m 1859 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 699917 m 1991 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 720045 m 2059 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1434285 m 4196 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 1463607 m 4272 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 1472357 m 4295 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 1754117 m 5060 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 2004193 m 5653 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 2038615 m 5768 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
