Saturday, October 05 2024 20:03:47
UNRES
191.37s
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CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
CTEST_FULL_OUTPUT
--------------------------------------------------------------------------
The library attempted to open the following supporting CUDA libraries,
but each of them failed. CUDA-aware support is disabled.
libcuda.so.1: cannot open shared object file: No such file or directory
/usr/lib64/libcuda.so.1: cannot open shared object file: No such file or directory
If you are not interested in CUDA-aware support, then run with
--mca mpi_cuda_support 0 to suppress this message. If you are interested
in CUDA-aware support, then try setting LD_LIBRARY_PATH to the location
of libcuda.so.1 to get passed this issue.
--------------------------------------------------------------------------
Processor 1 out of 4 rank in CG_COMM 1
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
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
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
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
0 size of FG_COMM1 1
Inside initializeInside initializeInside initializeInside initialize MPI: node= 2 iseed= -9179228
MPI: node= 0 iseed= -3059742
MPI: node= 3 iseed= -12238971
MPI: node= 1 iseed= -6119485
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 0 0 0 ivec_start 1
ivec_end 21
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
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 2 0 0 ivec_start 1
ivec_end 21
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
[dell15:22011] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:22011] 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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End of minim, proc 1 time 49.51698017120361
End of minim, proc 3 time 49.51934909820557
End of cycle, master time for 28 iters 49.53705596923828
sec, Eval/s 10968.81898547664
End of minim, proc 2 time 49.54095196723938
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 87.43449592590332
End of minim, proc 1 time 87.43455410003662
End of minim, proc 3 time 87.44521498680115
End of cycle, master time for 19 iters 33.86645483970642
sec, Eval/s 11260.61177070360
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
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End of minim, proc 1 time 129.3026499748230
End of minim, proc 3 time 129.3026959896088
End of minim, proc 2 time 129.3027169704437
End of cycle, master time for 21 iters 37.70279598236084
sec, Eval/s 11283.59287197249
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 186.8584229946136
End of minim, proc 3 time 186.8584890365601
End of cycle, master time for 35 iters 54.33458614349365
sec, Eval/s 12726.38753838750
End of minim, proc 1 time 186.8925461769104
UPDATING 3 4
End of RUN, master time 186.8975210189819 sec, Eval/s
11650.63607119138
CG processor 1 is finishing work.
CG processor 0 is finishing work.
CG processor 2 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= -200.13482
Emin= -200.13482
difference .00004 from reference emin -200.13486
difference .00004 from reference emin -200.13486
Emin= -200.13482
Emin= -200.13482
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5875 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 64583 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 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85227 m 105 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 108020 m 189 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 153904 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 184301 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 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 208091 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226872 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232271 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234136 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240766 m 609 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 258976 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 295850 m 798 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 314741 m 871 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 373479 m 1080 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 378950 m 1092 rms 2.65 %NC 53.3 ENERGY -1.92366E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 381128 m 1094 rms 3.03 %NC 46.7 ENERGY -1.92995E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 395115 m 1146 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 412685 m 1200 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 412853 m 1201 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 422500 m 1220 rms 2.32 %NC 46.7 ENERGY -1.93381E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 424160 m 1225 rms 2.19 %NC 53.3 ENERGY -1.96906E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 440973 m 1281 rms 2.19 %NC 53.3 ENERGY -1.96907E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 441487 m 1282 rms 2.13 %NC 53.3 ENERGY -1.99397E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 460367 m 1336 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 517486 m 1500 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 532429 m 1550 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 547883 m 1595 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 572519 m 1673 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 653908 m 1783 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 697574 m 1893 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 799865 m 2179 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 819304 m 2236 rms 3.27 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 841343 m 2299 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 858639 m 2339 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 996003 m 2684 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1083132 m 2793 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1104437 m 2849 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1973608 m 5031 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 2007167 m 5115 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 2222272 m 5664 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5875 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 64583 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 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85227 m 105 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 108020 m 189 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 153904 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 184301 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 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 208091 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226872 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232271 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234136 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240766 m 609 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 258976 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 295850 m 798 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 314741 m 871 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 373479 m 1080 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 378950 m 1092 rms 2.65 %NC 53.3 ENERGY -1.92366E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 381128 m 1094 rms 3.03 %NC 46.7 ENERGY -1.92995E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 395115 m 1146 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 412685 m 1200 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 412853 m 1201 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 422500 m 1220 rms 2.32 %NC 46.7 ENERGY -1.93381E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 424160 m 1225 rms 2.19 %NC 53.3 ENERGY -1.96906E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 440973 m 1281 rms 2.19 %NC 53.3 ENERGY -1.96907E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 441487 m 1282 rms 2.13 %NC 53.3 ENERGY -1.99397E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 460367 m 1336 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 517486 m 1500 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 532429 m 1550 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 547883 m 1595 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 572519 m 1673 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 653908 m 1783 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 697574 m 1893 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 799865 m 2179 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 819304 m 2236 rms 3.27 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 841343 m 2299 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 858639 m 2339 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 996003 m 2684 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1083132 m 2793 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1104437 m 2849 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1973608 m 5031 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 2007167 m 5115 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 2222272 m 5664 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
difference .00004 from reference emin -200.13486
difference .00004 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5875 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 64583 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 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85227 m 105 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 108020 m 189 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 153904 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 184301 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 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 208091 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226872 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232271 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234136 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240766 m 609 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 258976 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 295850 m 798 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 314741 m 871 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 373479 m 1080 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 378950 m 1092 rms 2.65 %NC 53.3 ENERGY -1.92366E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 381128 m 1094 rms 3.03 %NC 46.7 ENERGY -1.92995E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 395115 m 1146 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 412685 m 1200 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 412853 m 1201 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 422500 m 1220 rms 2.32 %NC 46.7 ENERGY -1.93381E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 424160 m 1225 rms 2.19 %NC 53.3 ENERGY -1.96906E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 440973 m 1281 rms 2.19 %NC 53.3 ENERGY -1.96907E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 441487 m 1282 rms 2.13 %NC 53.3 ENERGY -1.99397E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 460367 m 1336 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5875 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 517486 m 1500 rms 2.13 %NC 53.3 ENERGY -1.99555E+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@040.pdb:REMARK GM 40 e 532429 m 1550 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@041.pdb:REMARK GM 41 e 547883 m 1595 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@042.pdb:REMARK GM 42 e 572519 m 1673 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64583 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 653908 m 1783 rms 2.13 %NC 53.3 ENERGY -1.99556E+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 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 697574 m 1893 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85227 m 105 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 799865 m 2179 rms 3.29 %NC 46.7 ENERGY -1.99801E+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@046.pdb:REMARK GM 46 e 819304 m 2236 rms 3.27 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 841343 m 2299 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 108020 m 189 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 858639 m 2339 rms 3.28 %NC 46.7 ENERGY -2.00001E+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@049.pdb:REMARK GM 49 e 996003 m 2684 rms 3.28 %NC 46.7 ENERGY -2.00001E+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@050.pdb:REMARK GM 50 e 1083132 m 2793 rms 3.28 %NC 46.7 ENERGY -2.00001E+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 153904 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1104437 m 2849 rms 3.28 %NC 46.7 ENERGY -2.00001E+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@052.pdb:REMARK GM 52 e 1973608 m 5031 rms 3.38 %NC 46.7 ENERGY -2.00135E+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@053.pdb:REMARK GM 53 e 2007167 m 5115 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184301 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 2222272 m 5664 rms 3.38 %NC 46.7 ENERGY -2.00135E+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 204154 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 208091 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226872 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232271 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234136 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240766 m 609 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 258976 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 295850 m 798 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 314741 m 871 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 373479 m 1080 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 378950 m 1092 rms 2.65 %NC 53.3 ENERGY -1.92366E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 381128 m 1094 rms 3.03 %NC 46.7 ENERGY -1.92995E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 395115 m 1146 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 412685 m 1200 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 412853 m 1201 rms 2.32 %NC 46.7 ENERGY -1.93380E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 422500 m 1220 rms 2.32 %NC 46.7 ENERGY -1.93381E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 424160 m 1225 rms 2.19 %NC 53.3 ENERGY -1.96906E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 440973 m 1281 rms 2.19 %NC 53.3 ENERGY -1.96907E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 441487 m 1282 rms 2.13 %NC 53.3 ENERGY -1.99397E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 460367 m 1336 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 517486 m 1500 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 532429 m 1550 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 547883 m 1595 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 572519 m 1673 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 653908 m 1783 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 697574 m 1893 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 799865 m 2179 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 819304 m 2236 rms 3.27 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 841343 m 2299 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 858639 m 2339 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 996003 m 2684 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 1083132 m 2793 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 1104437 m 2849 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 1973608 m 5031 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 2007167 m 5115 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 2222272 m 5664 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
