Friday, September 27 2024 09:29:18
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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 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 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
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
Inside initializeInside initializeInside initializeInside initialize MPI: node= 1 iseed= -6119485
MPI: node= 0 iseed= -3059742
MPI: node= 2 iseed= -9179228
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 1 0 0 ivec_start 1
ivec_end 21
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 0 0 0 ivec_start 1
ivec_end 21
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
MPI: node= 3 iseed= -12238971
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
[dell15:70003] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:70003] 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 57.36982202529907
End of minim, proc 3 time 57.37554097175598
End of minim, proc 1 time 57.40902709960938
End of cycle, master time for 39 iters 57.40505504608154
sec, Eval/s 13181.12140808146
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 93.28747487068176
End of minim, proc 1 time 93.28749203681946
End of cycle, master time for 21 iters 32.47646403312683
sec, Eval/s 13100.99521813722
End of minim, proc 3 time 93.28826689720154
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 1 time 138.1076889038086
End of minim, proc 3 time 138.1077580451965
End of cycle, master time for 27 iters 41.35699105262756
sec, Eval/s 13146.94290278779
End of minim, proc 2 time 138.1078379154205
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 175.0152299404144
End of minim, proc 3 time 175.0152530670166
End of cycle, master time for 22 iters 33.45107388496399
End of minim, proc 1 time 175.0152759552002
sec, Eval/s 13143.82317028186
UPDATING 3 4
End of RUN, master time 175.0218389034271 sec, Eval/s
13149.09621804309
CG processor 3 is finishing work.
CG processor 1 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= -200.13477
Emin= -200.13477
Emin= -200.13477
Emin= -200.13477
difference .00009 from reference emin -200.13486
difference .00009 from reference emin -200.13486
difference .00009 from reference emin -200.13486
difference .00009 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 52458 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 65065 m 51 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85392 m 107 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 86025 m 110 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 107153 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 134045 m 260 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149788 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153457 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 161523 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 162965 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 207097 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 231701 m 574 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 234361 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 299790 m 807 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 305549 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 322622 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 335875 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 355478 m 982 rms 2.21 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 362634 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 363781 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 385062 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 385401 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 391577 m 1095 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 392674 m 1099 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 404934 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 417281 m 1188 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 420259 m 1199 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 459825 m 1343 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 476355 m 1402 rms 3.08 %NC 46.7 ENERGY -1.99114E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 488921 m 1451 rms 3.07 %NC 46.7 ENERGY -1.99115E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 493073 m 1460 rms 3.08 %NC 46.7 ENERGY -1.99115E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 496258 m 1472 rms 3.08 %NC 46.7 ENERGY -1.99115E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 499154 m 1491 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 523291 m 1562 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 536330 m 1617 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 545466 m 1650 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 549223 m 1662 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 552075 m 1673 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 609688 m 1891 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 613299 m 1903 rms 3.28 %NC 46.7 ENERGY -2.00000E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 631883 m 1962 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 648934 m 2021 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 667422 m 2093 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 686153 m 2162 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 783602 m 2520 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 868467 m 2639 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 911194 m 2751 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 2058030 m 5583 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 2071327 m 5616 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 2071954 m 5618 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 2089757 m 5662 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 2108355 m 5717 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 52458 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 65065 m 51 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85392 m 107 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 86025 m 110 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 107153 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 134045 m 260 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149788 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153457 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 161523 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 162965 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 207097 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 231701 m 574 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 234361 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 299790 m 807 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 305549 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 322622 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 335875 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 355478 m 982 rms 2.21 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 362634 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 363781 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 385062 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 385401 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 391577 m 1095 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 392674 m 1099 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 404934 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 417281 m 1188 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 420259 m 1199 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 459825 m 1343 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 476355 m 1402 rms 3.08 %NC 46.7 ENERGY -1.99114E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 488921 m 1451 rms 3.07 %NC 46.7 ENERGY -1.99115E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 493073 m 1460 rms 3.08 %NC 46.7 ENERGY -1.99115E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 496258 m 1472 rms 3.08 %NC 46.7 ENERGY -1.99115E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 499154 m 1491 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 523291 m 1562 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 536330 m 1617 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 545466 m 1650 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 549223 m 1662 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 552075 m 1673 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 609688 m 1891 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 613299 m 1903 rms 3.28 %NC 46.7 ENERGY -2.00000E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 631883 m 1962 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 648934 m 2021 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 667422 m 2093 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 686153 m 2162 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 783602 m 2520 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 868467 m 2639 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 911194 m 2751 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 2058030 m 5583 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 2071327 m 5616 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 2071954 m 5618 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 2089757 m 5662 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 2108355 m 5717 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 52458 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 65065 m 51 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85392 m 107 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 86025 m 110 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 107153 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 134045 m 260 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149788 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153457 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+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@017.pdb:REMARK GM 17 e 161523 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+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@018.pdb:REMARK GM 18 e 162965 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52458 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@020.pdb:REMARK GM 20 e 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 207097 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85392 m 107 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 86025 m 110 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 231701 m 574 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 234361 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 107153 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 134045 m 260 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149788 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 299790 m 807 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153457 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 305549 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 161523 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 322622 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 162965 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 335875 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 355478 m 982 rms 2.21 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 362634 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 207097 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 363781 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 231701 m 574 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 385062 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 385401 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 234361 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 391577 m 1095 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 392674 m 1099 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 299790 m 807 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 404934 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 305549 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 417281 m 1188 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 420259 m 1199 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 322622 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 335875 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 459825 m 1343 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 355478 m 982 rms 2.21 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 476355 m 1402 rms 3.08 %NC 46.7 ENERGY -1.99114E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 362634 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 363781 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 488921 m 1451 rms 3.07 %NC 46.7 ENERGY -1.99115E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 385062 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 493073 m 1460 rms 3.08 %NC 46.7 ENERGY -1.99115E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 496258 m 1472 rms 3.08 %NC 46.7 ENERGY -1.99115E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 385401 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 391577 m 1095 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 499154 m 1491 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 392674 m 1099 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 523291 m 1562 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 404934 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 417281 m 1188 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 536330 m 1617 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 545466 m 1650 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 420259 m 1199 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 459825 m 1343 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 549223 m 1662 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 476355 m 1402 rms 3.08 %NC 46.7 ENERGY -1.99114E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 552075 m 1673 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 488921 m 1451 rms 3.07 %NC 46.7 ENERGY -1.99115E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 493073 m 1460 rms 3.08 %NC 46.7 ENERGY -1.99115E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 609688 m 1891 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 496258 m 1472 rms 3.08 %NC 46.7 ENERGY -1.99115E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 613299 m 1903 rms 3.28 %NC 46.7 ENERGY -2.00000E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 499154 m 1491 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 631883 m 1962 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 523291 m 1562 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 648934 m 2021 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 536330 m 1617 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 545466 m 1650 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 667422 m 2093 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 549223 m 1662 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 686153 m 2162 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 552075 m 1673 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 783602 m 2520 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 609688 m 1891 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 868467 m 2639 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 613299 m 1903 rms 3.28 %NC 46.7 ENERGY -2.00000E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 631883 m 1962 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 911194 m 2751 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 2058030 m 5583 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 648934 m 2021 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 667422 m 2093 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 2071327 m 5616 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 686153 m 2162 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 2071954 m 5618 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 783602 m 2520 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 2089757 m 5662 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 868467 m 2639 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 2108355 m 5717 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 911194 m 2751 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 2058030 m 5583 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 2071327 m 5616 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 2071954 m 5618 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 2089757 m 5662 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 2108355 m 5717 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
