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 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 1 out of 4 rank in CG_COMM 1
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Processor 3 out of 4 rank in CG_COMM 3
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
Inside initializeInside initializeInside initializeInside initialize MPI: node= 3 iseed= -12238971
MPI: node= 1 iseed= -6119485
MPI: node= 0 iseed= -3059742
MPI: node= 2 iseed= -9179228
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
ns= 0
Call Read_Bridge.
ns= 0
indpdb= 0 pdbref= F
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
Processor 0 0 0 ivec_start 1
ivec_end 21
Processor 2 0 0 ivec_start 1
ivec_end 21
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
[dell15:162792] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:162792] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 100 100
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End of minim, proc 3 time 42.81155514717102
End of minim, proc 1 time 42.81376600265503
End of cycle, master time for 30 iters 42.81335806846619
sec, Eval/s 13754.39878035936
End of minim, proc 2 time 42.81735801696777
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
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UPDATING 100 100
End of minim, proc 1 time 83.98395586013794
End of minim, proc 3 time 83.98684215545654
End of cycle, master time for 26 iters 37.78867006301880
sec, Eval/s 13260.08560672724
End of minim, proc 2 time 83.98802614212036
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
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UPDATING 100 100
End of minim, proc 1 time 116.3889439105988
End of minim, proc 2 time 116.3889861106873
End of minim, proc 3 time 116.4120540618896
End of cycle, master time for 22 iters 29.25010609626770
sec, Eval/s 14955.29618115873
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
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UPDATING 100 100
End of minim, proc 3 time 159.9971220493317
End of cycle, master time for 31 iters 40.55636715888977
sec, Eval/s 15062.61637307662
End of minim, proc 1 time 159.9971408843994
End of minim, proc 2 time 159.9971539974213
UPDATING 3 4
End of RUN, master time 160.0104639530182 sec, Eval/s
14212.38926391541
CG processor 0 is finishing work.
CG processor 2 is finishing work.
CG processor 1 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= -200.13486
Emin= -200.13486
Emin= -200.13486
Emin= -200.13486
difference 0 from reference emin -200.13486
difference 0 from reference emin -200.13486
difference 0 from reference emin -200.13486
difference 0 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 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 64783 m 50 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 77685 m 80 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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153904 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 162108 m 356 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 208165 m 494 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 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 234469 m 583 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 260312 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 299869 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 305626 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 322876 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 335771 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363268 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 363879 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 385140 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392005 m 1097 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 393206 m 1102 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 405758 m 1147 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 417647 m 1190 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 420551 m 1202 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 441436 m 1276 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 470675 m 1361 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 480307 m 1403 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 501259 m 1461 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 559854 m 1663 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 562739 m 1676 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 582566 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 582846 m 1741 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 591114 m 1759 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 595585 m 1771 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 598532 m 1782 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 615973 m 1857 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 699216 m 1989 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 719605 m 2058 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 803847 m 2335 rms 3.30 %NC 46.7 ENERGY -1.99728E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 834721 m 2432 rms 3.29 %NC 46.7 ENERGY -1.99729E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 879479 m 2548 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 909472 m 2629 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 909632 m 2630 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 916613 m 2654 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1055848 m 3077 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1067047 m 3107 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1075548 m 3144 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1089037 m 3195 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1107142 m 3259 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1143447 m 3384 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 1161505 m 3444 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 64783 m 50 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 77685 m 80 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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153904 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 162108 m 356 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 208165 m 494 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 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 234469 m 583 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 260312 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 299869 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 305626 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 322876 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 335771 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363268 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 363879 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 385140 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392005 m 1097 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 393206 m 1102 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 405758 m 1147 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 417647 m 1190 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 420551 m 1202 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 441436 m 1276 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 470675 m 1361 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 480307 m 1403 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 501259 m 1461 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 559854 m 1663 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 562739 m 1676 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 582566 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 582846 m 1741 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 591114 m 1759 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 595585 m 1771 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 598532 m 1782 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 615973 m 1857 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 699216 m 1989 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 719605 m 2058 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 803847 m 2335 rms 3.30 %NC 46.7 ENERGY -1.99728E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 834721 m 2432 rms 3.29 %NC 46.7 ENERGY -1.99729E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 879479 m 2548 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 909472 m 2629 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 909632 m 2630 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 916613 m 2654 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1055848 m 3077 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1067047 m 3107 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1075548 m 3144 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1089037 m 3195 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1107142 m 3259 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1143447 m 3384 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 1161505 m 3444 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 64783 m 50 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 77685 m 80 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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153904 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@001.pdb:REMARK GM 1 e 5513 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 162108 m 356 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@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@020.pdb:REMARK GM 20 e 184694 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+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@021.pdb:REMARK GM 21 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64783 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 208165 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77685 m 80 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+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@024.pdb:REMARK GM 24 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+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@025.pdb:REMARK GM 25 e 234469 m 583 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@026.pdb:REMARK GM 26 e 240870 m 608 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@027.pdb:REMARK GM 27 e 260312 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 299869 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153904 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@029.pdb:REMARK GM 29 e 305626 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 322876 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+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@031.pdb:REMARK GM 31 e 335771 m 923 rms 2.22 %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@032.pdb:REMARK GM 32 e 363268 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 208165 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 363879 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 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 385140 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 234469 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392005 m 1097 rms 2.80 %NC 53.3 ENERGY -1.93239E+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@036.pdb:REMARK GM 36 e 393206 m 1102 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 260312 m 677 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 405758 m 1147 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 299869 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 305626 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 322876 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 417647 m 1190 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 335771 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 420551 m 1202 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363268 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 363879 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 441436 m 1276 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 385140 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 470675 m 1361 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392005 m 1097 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 393206 m 1102 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 480307 m 1403 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 405758 m 1147 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 501259 m 1461 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 417647 m 1190 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 559854 m 1663 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 420551 m 1202 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 562739 m 1676 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 441436 m 1276 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 470675 m 1361 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 582566 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 480307 m 1403 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 582846 m 1741 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 501259 m 1461 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 591114 m 1759 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 559854 m 1663 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 562739 m 1676 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 595585 m 1771 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 582566 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 598532 m 1782 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 582846 m 1741 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 615973 m 1857 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 591114 m 1759 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 595585 m 1771 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 699216 m 1989 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 598532 m 1782 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 615973 m 1857 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 719605 m 2058 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 699216 m 1989 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 803847 m 2335 rms 3.30 %NC 46.7 ENERGY -1.99728E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 719605 m 2058 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 834721 m 2432 rms 3.29 %NC 46.7 ENERGY -1.99729E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 803847 m 2335 rms 3.30 %NC 46.7 ENERGY -1.99728E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 879479 m 2548 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 834721 m 2432 rms 3.29 %NC 46.7 ENERGY -1.99729E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 879479 m 2548 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 909472 m 2629 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 909472 m 2629 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 909632 m 2630 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 909632 m 2630 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 916613 m 2654 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 916613 m 2654 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1055848 m 3077 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1055848 m 3077 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1067047 m 3107 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1067047 m 3107 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1075548 m 3144 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1075548 m 3144 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1089037 m 3195 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1107142 m 3259 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1089037 m 3195 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1107142 m 3259 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1143447 m 3384 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 1161505 m 3444 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1143447 m 3384 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 1161505 m 3444 rms 3.38 %NC 46.7 ENERGY -2.00135E+02