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
0 size of FG_COMM1 1
Inside initialize 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 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 MPI: node= 2 iseed= -9179228
MPI: node= 3 iseed= -12238971
MPI: node= 0 iseed= -3059742
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 3 0 0 ivec_start 1
ivec_end 21
MPI: node= 1 iseed= -6119485
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Call Read_Bridge.
ns= 0
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
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Processor 1 0 0 ivec_start 1
ivec_end 21
[dell15:160280] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:160280] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 97 97
UPDATING 100 100
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UPDATING 100 100
End of minim, proc 2 time 64.84736609458923
End of minim, proc 1 time 64.84950709342957
End of minim, proc 3 time 64.86462283134460
End of cycle, master time for 43 iters 64.86063385009766
sec, Eval/s 13071.34928652449
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
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UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
UPDATING 100 100
End of minim, proc 1 time 122.3597660064697
End of minim, proc 2 time 122.3639459609985
End of cycle, master time for 32 iters 54.11980414390564
sec, Eval/s 11968.40990550665
UPDATING 3 4
End of minim, proc 3 time 122.4321877956390
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
UPDATING 100 100
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UPDATING 100 100
UPDATING 100 100
End of minim, proc 2 time 162.6445221900940
End of minim, proc 1 time 162.6685881614685
End of cycle, master time for 22 iters 36.12792611122131
sec, Eval/s 12006.75064116865
End of minim, proc 3 time 162.7060658931732
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
End of minim, proc 1 time 188.5430181026459
End of minim, proc 3 time 188.5430169105530
End of minim, proc 2 time 188.5430459976196
End of cycle, master time for 12 iters 22.38850402832031
sec, Eval/s 10986.48662227987
UPDATING 3 4
End of RUN, master time 188.5488669872284 sec, Eval/s
12257.52791267925
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= -200.13484
Emin= -200.13484
Emin= -200.13484
Emin= -200.13484
difference .00002 from reference emin -200.13486
difference .00002 from reference emin -200.13486
difference .00002 from reference emin -200.13486
difference .00002 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5875 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6765 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 20059 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 51992 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64374 m 49 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 107822 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 133503 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 154091 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161501 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162943 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184411 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184934 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204370 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207381 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226697 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232188 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234771 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240992 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260537 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299791 m 809 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305671 m 826 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 306614 m 830 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322547 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335454 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 343605 m 952 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 352338 m 975 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 371961 m 1034 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 372780 m 1039 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 380178 m 1061 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 401280 m 1123 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 411343 m 1161 rms 2.13 %NC 53.3 ENERGY -1.99446E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 422325 m 1206 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 432884 m 1231 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 441335 m 1257 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 461070 m 1324 rms 2.13 %NC 53.3 ENERGY -1.99449E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 481517 m 1385 rms 2.13 %NC 53.3 ENERGY -1.99449E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 493766 m 1427 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 503208 m 1467 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 635184 m 1888 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 671078 m 2020 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 675969 m 2036 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 691006 m 2097 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 701137 m 2128 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 708334 m 2152 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 729529 m 2219 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 735745 m 2245 rms 3.50 %NC 46.7 ENERGY -1.99836E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 754146 m 2305 rms 3.38 %NC 46.7 ENERGY -2.00132E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 780558 m 2397 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 789394 m 2426 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 810419 m 2500 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 892401 m 2746 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 1136320 m 3291 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1165302 m 3391 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1207147 m 3516 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1249073 m 3644 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1288684 m 3760 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1309785 m 3817 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1538094 m 4558 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1565720 m 4637 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5875 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6765 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 20059 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 51992 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64374 m 49 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 107822 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 133503 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 154091 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161501 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162943 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184411 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184934 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204370 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207381 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226697 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232188 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234771 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240992 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260537 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299791 m 809 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305671 m 826 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 306614 m 830 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322547 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335454 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 343605 m 952 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 352338 m 975 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 371961 m 1034 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 372780 m 1039 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 380178 m 1061 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 401280 m 1123 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 411343 m 1161 rms 2.13 %NC 53.3 ENERGY -1.99446E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 422325 m 1206 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 432884 m 1231 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 441335 m 1257 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 461070 m 1324 rms 2.13 %NC 53.3 ENERGY -1.99449E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 481517 m 1385 rms 2.13 %NC 53.3 ENERGY -1.99449E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 493766 m 1427 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 503208 m 1467 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 635184 m 1888 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 671078 m 2020 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 675969 m 2036 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 691006 m 2097 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 701137 m 2128 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 708334 m 2152 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 729529 m 2219 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 735745 m 2245 rms 3.50 %NC 46.7 ENERGY -1.99836E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 754146 m 2305 rms 3.38 %NC 46.7 ENERGY -2.00132E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 780558 m 2397 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 789394 m 2426 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 810419 m 2500 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 892401 m 2746 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 1136320 m 3291 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1165302 m 3391 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1207147 m 3516 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1249073 m 3644 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1288684 m 3760 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1309785 m 3817 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1538094 m 4558 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1565720 m 4637 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5875 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6765 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 20059 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 51992 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64374 m 49 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 107822 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 133503 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 154091 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161501 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162943 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184411 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184934 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204370 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207381 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226697 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232188 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234771 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240992 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260537 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299791 m 809 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305671 m 826 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 306614 m 830 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322547 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335454 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 343605 m 952 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 352338 m 975 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 371961 m 1034 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 372780 m 1039 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 380178 m 1061 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 401280 m 1123 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 411343 m 1161 rms 2.13 %NC 53.3 ENERGY -1.99446E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 422325 m 1206 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 432884 m 1231 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 441335 m 1257 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 461070 m 1324 rms 2.13 %NC 53.3 ENERGY -1.99449E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 481517 m 1385 rms 2.13 %NC 53.3 ENERGY -1.99449E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5875 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 493766 m 1427 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6765 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 503208 m 1467 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 20059 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 51992 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 635184 m 1888 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 671078 m 2020 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64374 m 49 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@047.pdb:REMARK GM 47 e 675969 m 2036 rms 3.28 %NC 46.7 ENERGY -1.99801E+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@048.pdb:REMARK GM 48 e 691006 m 2097 rms 3.29 %NC 46.7 ENERGY -1.99801E+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@049.pdb:REMARK GM 49 e 701137 m 2128 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e 107822 m 189 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 708334 m 2152 rms 3.28 %NC 46.7 ENERGY -1.99802E+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@051.pdb:REMARK GM 51 e 729529 m 2219 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 133503 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 735745 m 2245 rms 3.50 %NC 46.7 ENERGY -1.99836E+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 154091 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 754146 m 2305 rms 3.38 %NC 46.7 ENERGY -2.00132E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 161501 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 780558 m 2397 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 162943 m 358 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 184411 m 429 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 789394 m 2426 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 184934 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 810419 m 2500 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 892401 m 2746 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204370 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207381 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226697 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 1136320 m 3291 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1165302 m 3391 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232188 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234771 m 583 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1207147 m 3516 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240992 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260537 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1249073 m 3644 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1288684 m 3760 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299791 m 809 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305671 m 826 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1309785 m 3817 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 306614 m 830 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 322547 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1538094 m 4558 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 335454 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1565720 m 4637 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 343605 m 952 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 352338 m 975 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 371961 m 1034 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 372780 m 1039 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 380178 m 1061 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 401280 m 1123 rms 2.68 %NC 46.7 ENERGY -1.93770E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 411343 m 1161 rms 2.13 %NC 53.3 ENERGY -1.99446E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 422325 m 1206 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 432884 m 1231 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 441335 m 1257 rms 2.13 %NC 53.3 ENERGY -1.99448E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 461070 m 1324 rms 2.13 %NC 53.3 ENERGY -1.99449E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 481517 m 1385 rms 2.13 %NC 53.3 ENERGY -1.99449E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 493766 m 1427 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 503208 m 1467 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 635184 m 1888 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 671078 m 2020 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 675969 m 2036 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 691006 m 2097 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 701137 m 2128 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 708334 m 2152 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 729529 m 2219 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 735745 m 2245 rms 3.50 %NC 46.7 ENERGY -1.99836E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 754146 m 2305 rms 3.38 %NC 46.7 ENERGY -2.00132E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 780558 m 2397 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 789394 m 2426 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 810419 m 2500 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 892401 m 2746 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 1136320 m 3291 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1165302 m 3391 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1207147 m 3516 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1249073 m 3644 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1288684 m 3760 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1309785 m 3817 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1538094 m 4558 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1565720 m 4637 rms 3.38 %NC 46.7 ENERGY -2.00135E+02