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 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 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
Inside initializeInside initializeInside initializeInside initialize MPI: node= 0 iseed= -3059742
MPI: node= 2 iseed= -9179228
MPI: node= 3 iseed= -12238971
MPI: node= 1 iseed= -6119485
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Call Read_Bridge.
ns= 0
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Call Read_Bridge.
ns= 0
Processor 2 0 0 ivec_start 1
ivec_end 21
Processor 0 0 0 ivec_start 1
ivec_end 21
Processor 1 0 0 ivec_start 1
ivec_end 21
Processor 3 0 0 ivec_start 1
ivec_end 21
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
[dell15:48334] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:48334] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 48.23865389823914
End of minim, proc 1 time 48.24094700813293
End of cycle, master time for 38 iters 48.24459314346313
sec, Eval/s 15300.40885213718
End of minim, proc 2 time 48.24853706359863
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 3 time 84.60086703300476
End of minim, proc 2 time 84.60089015960693
End of cycle, master time for 26 iters 33.38136196136475
sec, Eval/s 15257.40623134172
End of minim, proc 1 time 84.60090422630310
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 2 time 114.9272391796112
End of minim, proc 3 time 114.9272608757019
End of minim, proc 1 time 114.9345180988312
End of cycle, master time for 21 iters 27.30489993095398
sec, Eval/s 15156.94988981930
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 1 time 149.4898991584778
End of minim, proc 3 time 149.4898960590363
End of minim, proc 2 time 149.4957151412964
End of cycle, master time for 24 iters 31.58829307556152
sec, Eval/s 15149.63150605418
UPDATING 3 4
End of RUN, master time 149.5015351772308 sec, Eval/s
15222.14469103723
CG processor 0 is finishing work.
CG processor 2 is finishing work.
CG processor 3 is finishing work.
CG processor 1 is finishing work.
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_divide_by_zero is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Emin= -200.13478
Emin= -200.13478
Emin= -200.13478
Emin= -200.13478
difference .00008 from reference emin -200.13486
difference .00008 from reference emin -200.13486
difference .00008 from reference emin -200.13486
difference .00008 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 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77537 m 79 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 85526 m 107 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234649 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299792 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305790 m 825 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322483 m 883 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335522 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 362314 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 363510 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 384627 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 391539 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 392269 m 1098 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 404759 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 416731 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 419337 m 1199 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 440480 m 1275 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 469420 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 479007 m 1401 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 500270 m 1460 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 537535 m 1589 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 587216 m 1759 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 606188 m 1821 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 614124 m 1846 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 708474 m 2197 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 764873 m 2398 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 850578 m 2531 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 913028 m 2709 rms 3.33 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 942115 m 2795 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 949287 m 2828 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 988396 m 2949 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 1059118 m 3168 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 1083949 m 3240 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 1087998 m 3261 rms 3.28 %NC 46.7 ENERGY -2.00000E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 1088809 m 3265 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 1115101 m 3333 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 1123144 m 3349 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1318232 m 3935 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1404688 m 4055 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1425014 m 4106 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1445305 m 4157 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 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77537 m 79 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 85526 m 107 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 132371 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133158 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161648 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162108 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234649 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299792 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305790 m 825 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322483 m 883 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335522 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 362314 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+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@031.pdb:REMARK GM 31 e 363510 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+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@032.pdb:REMARK GM 32 e 384627 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+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@033.pdb:REMARK GM 33 e 391539 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+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@034.pdb:REMARK GM 34 e 392269 m 1098 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 404759 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77537 m 79 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@036.pdb:REMARK GM 36 e 416731 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85526 m 107 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 419337 m 1199 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 440480 m 1275 rms 2.55 %NC 46.7 ENERGY -1.99072E+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@039.pdb:REMARK GM 39 e 469420 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+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@040.pdb:REMARK GM 40 e 479007 m 1401 rms 2.21 %NC 53.3 ENERGY -1.99144E+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@041.pdb:REMARK GM 41 e 500270 m 1460 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 537535 m 1589 rms 2.22 %NC 53.3 ENERGY -1.99145E+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@043.pdb:REMARK GM 43 e 587216 m 1759 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@044.pdb:REMARK GM 44 e 606188 m 1821 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184422 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 614124 m 1846 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 708474 m 2197 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@020.pdb:REMARK GM 20 e 207390 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 764873 m 2398 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@048.pdb:REMARK GM 48 e 850578 m 2531 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@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@049.pdb:REMARK GM 49 e 913028 m 2709 rms 3.33 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@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 64329 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 942115 m 2795 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 949287 m 2828 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299792 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305790 m 825 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77537 m 79 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@028.pdb:REMARK GM 28 e 322483 m 883 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 988396 m 2949 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 85526 m 107 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 1059118 m 3168 rms 3.32 %NC 46.7 ENERGY -1.99990E+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@029.pdb:REMARK GM 29 e 335522 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 1083949 m 3240 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 362314 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107666 m 188 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 1087998 m 3261 rms 3.28 %NC 46.7 ENERGY -2.00000E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 363510 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+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@032.pdb:REMARK GM 32 e 384627 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+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@033.pdb:REMARK GM 33 e 391539 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 1088809 m 3265 rms 3.38 %NC 46.7 ENERGY -2.00134E+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@057.pdb:REMARK GM 57 e 1115101 m 3333 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 392269 m 1098 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 404759 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 1123144 m 3349 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 416731 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1318232 m 3935 rms 3.38 %NC 46.7 ENERGY -2.00135E+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@037.pdb:REMARK GM 37 e 419337 m 1199 rms 2.55 %NC 46.7 ENERGY -1.99072E+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@060.pdb:REMARK GM 60 e 1404688 m 4055 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 440480 m 1275 rms 2.55 %NC 46.7 ENERGY -1.99072E+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@039.pdb:REMARK GM 39 e 469420 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1425014 m 4106 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@040.pdb:REMARK GM 40 e 479007 m 1401 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1445305 m 4157 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204379 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 500270 m 1460 rms 2.22 %NC 53.3 ENERGY -1.99145E+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@042.pdb:REMARK GM 42 e 537535 m 1589 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 587216 m 1759 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 606188 m 1821 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@045.pdb:REMARK GM 45 e 614124 m 1846 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@046.pdb:REMARK GM 46 e 708474 m 2197 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@047.pdb:REMARK GM 47 e 764873 m 2398 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 850578 m 2531 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299792 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 913028 m 2709 rms 3.33 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305790 m 825 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 942115 m 2795 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322483 m 883 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 949287 m 2828 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335522 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 988396 m 2949 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 362314 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 1059118 m 3168 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 363510 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 1083949 m 3240 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 1087998 m 3261 rms 3.28 %NC 46.7 ENERGY -2.00000E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 384627 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 1088809 m 3265 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 391539 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 1115101 m 3333 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 392269 m 1098 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 1123144 m 3349 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 404759 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1318232 m 3935 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 416731 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1404688 m 4055 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 419337 m 1199 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1425014 m 4106 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 440480 m 1275 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1445305 m 4157 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 469420 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 479007 m 1401 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 500270 m 1460 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 537535 m 1589 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 587216 m 1759 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 606188 m 1821 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 614124 m 1846 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 708474 m 2197 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 764873 m 2398 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 850578 m 2531 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 913028 m 2709 rms 3.33 %NC 46.7 ENERGY -1.99989E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 942115 m 2795 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 949287 m 2828 rms 3.33 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 988396 m 2949 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 1059118 m 3168 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 1083949 m 3240 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 1087998 m 3261 rms 3.28 %NC 46.7 ENERGY -2.00000E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 1088809 m 3265 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 1115101 m 3333 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 1123144 m 3349 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1318232 m 3935 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1404688 m 4055 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1425014 m 4106 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1445305 m 4157 rms 3.38 %NC 46.7 ENERGY -2.00135E+02