Monday, October 14 2024 02:25:27
UNRES
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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
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
Inside initializeInside initialize 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
Inside initialize 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 initialize MPI: node= 2 iseed= -9179228
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 2 0 0 ivec_start 1
ivec_end 21
MPI: node= 1 iseed= -6119485
MPI: node= 3 iseed= -12238971
indpdb= 0 pdbref= F
MPI: node= 0 iseed= -3059742
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 1 0 0 ivec_start 1
Call Read_Bridge.
ns= 0
Processor 3 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
ivec_end 21
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
[dell15:146488] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:146488] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 97 97
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End of minim, proc 2 time 85.36750912666321
End of minim, proc 1 time 85.36744689941406
End of cycle, master time for 38 iters 85.38852190971375
End of minim, proc 3 time 85.40456795692444
sec, Eval/s 8701.157759652930
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 127.4721488952637
End of minim, proc 3 time 127.4721500873566
End of cycle, master time for 20 iters 37.10076689720154
sec, Eval/s 10699.50928777006
End of minim, proc 2 time 127.4723310470581
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 175.6503171920776
End of minim, proc 1 time 175.6968379020691
End of minim, proc 3 time 175.7315671443939
End of cycle, master time for 20 iters 44.02589797973633
sec, Eval/s 9129.717244722677
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 252.6379270553589
End of minim, proc 3 time 252.6379239559174
End of cycle, master time for 31 iters 71.28749084472656
sec, Eval/s 8750.399159912986
End of minim, proc 2 time 252.6444001197815
UPDATING 3 4
End of RUN, master time 252.6484658718109 sec, Eval/s
9109.598160662297
CG processor 2 is finishing work.
CG processor 3 is finishing work.
CG processor 0 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= -200.13480
Emin= -200.13480
Emin= -200.13480
difference .00006 from reference emin -200.13486
Emin= -200.13480
difference .00006 from reference emin -200.13486
difference .00006 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 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52738 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 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 85425 m 106 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 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153883 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 185294 m 433 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204127 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 226944 m 563 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 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260375 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299643 m 807 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305975 m 827 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 306711 m 830 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322385 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335446 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 362547 m 1001 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363347 m 1008 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 384250 m 1076 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391082 m 1098 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 391812 m 1100 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 404389 m 1146 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 416328 m 1191 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 419222 m 1202 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 440306 m 1278 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 498805 m 1489 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 517944 m 1559 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 542094 m 1640 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 557173 m 1700 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 566209 m 1733 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 574162 m 1757 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 593803 m 1833 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 614449 m 1902 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 633486 m 1972 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 636093 m 1980 rms 3.45 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 658292 m 2056 rms 3.45 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 671566 m 2088 rms 3.45 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 671830 m 2089 rms 3.32 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 685776 m 2143 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 693420 m 2166 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 787741 m 2501 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 854350 m 2560 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 898163 m 2669 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 908660 m 2690 rms 3.39 %NC 46.7 ENERGY -2.00087E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 929593 m 2753 rms 3.39 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 935648 m 2784 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 954768 m 2853 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 974918 m 2911 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1192388 m 3534 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1212189 m 3598 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1292037 m 3694 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 1299005 m 3714 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@067.pdb:REMARK GM 67 e 1378797 m 3920 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
difference .00006 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 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52738 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 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 85425 m 106 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 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153883 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 185294 m 433 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204127 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 226944 m 563 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 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260375 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299643 m 807 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305975 m 827 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 306711 m 830 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322385 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335446 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 362547 m 1001 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363347 m 1008 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 384250 m 1076 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391082 m 1098 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 391812 m 1100 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 404389 m 1146 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 416328 m 1191 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 419222 m 1202 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 440306 m 1278 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 498805 m 1489 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 517944 m 1559 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 542094 m 1640 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 557173 m 1700 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 566209 m 1733 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 574162 m 1757 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 593803 m 1833 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 614449 m 1902 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 633486 m 1972 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 636093 m 1980 rms 3.45 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 658292 m 2056 rms 3.45 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 671566 m 2088 rms 3.45 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 671830 m 2089 rms 3.32 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 685776 m 2143 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 693420 m 2166 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 787741 m 2501 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 854350 m 2560 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 898163 m 2669 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 908660 m 2690 rms 3.39 %NC 46.7 ENERGY -2.00087E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 929593 m 2753 rms 3.39 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 935648 m 2784 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 954768 m 2853 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 974918 m 2911 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1192388 m 3534 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1212189 m 3598 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1292037 m 3694 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 1299005 m 3714 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@067.pdb:REMARK GM 67 e 1378797 m 3920 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 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52738 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 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 85425 m 106 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 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153883 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 185294 m 433 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204127 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 226944 m 563 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 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260375 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299643 m 807 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305975 m 827 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 306711 m 830 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322385 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335446 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 362547 m 1001 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363347 m 1008 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 384250 m 1076 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391082 m 1098 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 391812 m 1100 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 404389 m 1146 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 416328 m 1191 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 419222 m 1202 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 440306 m 1278 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 498805 m 1489 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 517944 m 1559 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 542094 m 1640 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 557173 m 1700 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 566209 m 1733 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 574162 m 1757 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 593803 m 1833 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 614449 m 1902 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 633486 m 1972 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 636093 m 1980 rms 3.45 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 658292 m 2056 rms 3.45 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 671566 m 2088 rms 3.45 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 671830 m 2089 rms 3.32 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 685776 m 2143 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 693420 m 2166 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 787741 m 2501 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 854350 m 2560 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 898163 m 2669 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 908660 m 2690 rms 3.39 %NC 46.7 ENERGY -2.00087E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 929593 m 2753 rms 3.39 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 935648 m 2784 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 954768 m 2853 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 974918 m 2911 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1192388 m 3534 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1212189 m 3598 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1292037 m 3694 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 1299005 m 3714 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@067.pdb:REMARK GM 67 e 1378797 m 3920 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 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52738 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 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 85425 m 106 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 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153883 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 185294 m 433 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204127 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 226944 m 563 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 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260375 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299643 m 807 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305975 m 827 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 306711 m 830 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322385 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335446 m 924 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 362547 m 1001 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363347 m 1008 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 384250 m 1076 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391082 m 1098 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 391812 m 1100 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 404389 m 1146 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 416328 m 1191 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 419222 m 1202 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 440306 m 1278 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 498805 m 1489 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 517944 m 1559 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 542094 m 1640 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 557173 m 1700 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 566209 m 1733 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 574162 m 1757 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 593803 m 1833 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 614449 m 1902 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 633486 m 1972 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 636093 m 1980 rms 3.45 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 658292 m 2056 rms 3.45 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 671566 m 2088 rms 3.45 %NC 46.7 ENERGY -1.99819E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 671830 m 2089 rms 3.32 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 685776 m 2143 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 693420 m 2166 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 787741 m 2501 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 854350 m 2560 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 898163 m 2669 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 908660 m 2690 rms 3.39 %NC 46.7 ENERGY -2.00087E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 929593 m 2753 rms 3.39 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 935648 m 2784 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 954768 m 2853 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 974918 m 2911 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1192388 m 3534 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1212189 m 3598 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1292037 m 3694 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 1299005 m 3714 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@067.pdb:REMARK GM 67 e 1378797 m 3920 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
