Execution Time165.08s

Test: UNRES_CSA_local (Passed)
Build: Linux-pgi-MPI E0LL2Y (dell15) on 2017-12-14 04:07:19
Repository revision: cfd3f3ea9ccac7a6b9cb0e802b4c9e5927a506f6


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Test output
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            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
 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            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 initializeInside initializeInside initializeInside initialize 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
 Processor            3            0            0  ivec_start            1 
  ivec_end           21
 Processor            1            0            0  ivec_start            1 
  ivec_end           21
 MPI: node=             2  iseed=                  -9179228
 MPI: node=             0  iseed=                  -3059742
 indpdb=            0  pdbref=  F
 Call Read_Bridge.
 ns=            0
 Processor            2            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
 Exitted from make_ranvar nconfr=          100
 FEEDIN: NCONF=          100
 UPDATING            97           97
[dell15:179688] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:179688] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
 UPDATING           100          100
 UPDATING           100          100
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 UPDATING           100          100
 End of minim, proc            1 time     45.99698495864868     
 End of minim, proc            3 time     45.99695587158203     
 End of minim, proc            2 time     46.00258803367615     
 End of cycle, master time for            34  iters     45.99839711189270      
 sec, Eval/s     14285.49778379358     
 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
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 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     88.09564304351807     
 End of minim, proc            2 time     88.09569001197815     
 End of minim, proc            1 time     88.12783598899841     
 End of cycle, master time for            26  iters     38.72389197349548      
 sec, Eval/s     13194.28326960803     
 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
 End of minim, proc            3 time     124.7950990200043     
 End of minim, proc            1 time     124.8098318576813     
 End of cycle, master time for            23  iters     33.21968388557434      
 sec, Eval/s     14138.81605911252     
 End of minim, proc            2 time     124.8387131690979     
 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            1 time     161.8107588291168     
 End of minim, proc            2 time     161.8109321594238     
 End of cycle, master time for            26  iters     33.97849297523499      
 sec, Eval/s     15047.45959076674     
 End of minim, proc            3 time     161.8191459178925     
 UPDATING             3            4
 End of RUN, master time     161.8235790729523      sec, Eval/s  
    14119.51220637599     
CG processor   2 is finishing work.
CG processor   1 is finishing work.
CG processor   3 is finishing work.
CG processor   0 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
Emin=  -200.13480
difference  .00006  from reference emin -200.13486
difference  .00006  from reference emin -200.13486
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     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     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     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    260375 m    678 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e    299693 m    809 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e    305979 m    827 rms  2.13 %NC  53.3     ENERGY    -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e    306715 m    830 rms  2.13 %NC  53.3     ENERGY    -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e    322408 m    884 rms  2.96 %NC  46.7     ENERGY    -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e    335469 m    924 rms  2.22 %NC  53.3     ENERGY    -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e    361992 m   1001 rms  2.22 %NC  53.3     ENERGY    -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e    363370 m   1008 rms  2.92 %NC  46.7     ENERGY    -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e    384287 m   1075 rms  2.92 %NC  46.7     ENERGY    -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e    391153 m   1097 rms  2.80 %NC  53.3     ENERGY    -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e    391883 m   1099 rms  2.55 %NC  46.7     ENERGY    -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e    404023 m   1145 rms  2.55 %NC  46.7     ENERGY    -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e    416173 m   1190 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e    419234 m   1201 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e    440093 m   1277 rms  2.55 %NC  46.7     ENERGY    -1.99072E+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@040.pdb:REMARK GM 40 e    478786 m   1404 rms  2.55 %NC  46.7     ENERGY    -1.99072E+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@041.pdb:REMARK GM 41 e    515216 m   1535 rms  2.55 %NC  46.7     ENERGY    -1.99072E+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@042.pdb:REMARK GM 42 e    619194 m   1851 rms  2.21 %NC  53.3     ENERGY    -1.99143E+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@043.pdb:REMARK GM 43 e    621340 m   1856 rms  2.13 %NC  53.3     ENERGY    -1.99549E+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@044.pdb:REMARK GM 44 e    627983 m   1885 rms  2.13 %NC  53.3     ENERGY    -1.99555E+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@045.pdb:REMARK GM 45 e    639043 m   1913 rms  2.13 %NC  53.3     ENERGY    -1.99556E+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@046.pdb:REMARK GM 46 e    646892 m   1939 rms  2.13 %NC  53.3     ENERGY    -1.99556E+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@047.pdb:REMARK GM 47 e    769056 m   2213 rms  2.13 %NC  53.3     ENERGY    -1.99556E+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@048.pdb:REMARK GM 48 e    784316 m   2253 rms  3.29 %NC  46.7     ENERGY    -1.99801E+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@049.pdb:REMARK GM 49 e    809207 m   2329 rms  3.28 %NC  46.7     ENERGY    -1.99802E+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@050.pdb:REMARK GM 50 e    849889 m   2465 rms  3.28 %NC  46.7     ENERGY    -1.99802E+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@051.pdb:REMARK GM 51 e    868959 m   2525 rms  3.28 %NC  46.7     ENERGY    -1.99802E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e    890856 m   2580 rms  3.28 %NC  46.7     ENERGY    -1.99802E+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@053.pdb:REMARK GM 53 e    923610 m   2683 rms  3.29 %NC  46.7     ENERGY    -2.00000E+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@054.pdb:REMARK GM 54 e    929652 m   2710 rms  3.28 %NC  46.7     ENERGY    -2.00001E+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@055.pdb:REMARK GM 55 e    940231 m   2734 rms  3.28 %NC  46.7     ENERGY    -2.00001E+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@056.pdb:REMARK GM 56 e    948130 m   2759 rms  3.28 %NC  46.7     ENERGY    -2.00001E+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@057.pdb:REMARK GM 57 e    986524 m   2890 rms  3.28 %NC  46.7     ENERGY    -2.00001E+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@058.pdb:REMARK GM 58 e   1218906 m   3625 rms  3.28 %NC  46.7     ENERGY    -2.00001E+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@059.pdb:REMARK GM 59 e   1325841 m   3796 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e    299693 m    809 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e   1347479 m   3845 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e    305979 m    827 rms  2.13 %NC  53.3     ENERGY    -1.91934E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e   2084380 m   5641 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e    306715 m    830 rms  2.13 %NC  53.3     ENERGY    -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e    322408 m    884 rms  2.96 %NC  46.7     ENERGY    -1.91940E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e   2111519 m   5719 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e    335469 m    924 rms  2.22 %NC  53.3     ENERGY    -1.92180E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e   2119769 m   5742 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e    361992 m   1001 rms  2.22 %NC  53.3     ENERGY    -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e    363370 m   1008 rms  2.92 %NC  46.7     ENERGY    -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e    384287 m   1075 rms  2.92 %NC  46.7     ENERGY    -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e    391153 m   1097 rms  2.80 %NC  53.3     ENERGY    -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e    391883 m   1099 rms  2.55 %NC  46.7     ENERGY    -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e    404023 m   1145 rms  2.55 %NC  46.7     ENERGY    -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e    416173 m   1190 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e    419234 m   1201 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e    440093 m   1277 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e    478786 m   1404 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e    515216 m   1535 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e    619194 m   1851 rms  2.21 %NC  53.3     ENERGY    -1.99143E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e    621340 m   1856 rms  2.13 %NC  53.3     ENERGY    -1.99549E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e    627983 m   1885 rms  2.13 %NC  53.3     ENERGY    -1.99555E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e    639043 m   1913 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e    646892 m   1939 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e    769056 m   2213 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e    784316 m   2253 rms  3.29 %NC  46.7     ENERGY    -1.99801E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e    809207 m   2329 rms  3.28 %NC  46.7     ENERGY    -1.99802E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e    849889 m   2465 rms  3.28 %NC  46.7     ENERGY    -1.99802E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e    868959 m   2525 rms  3.28 %NC  46.7     ENERGY    -1.99802E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e    890856 m   2580 rms  3.28 %NC  46.7     ENERGY    -1.99802E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e    923610 m   2683 rms  3.29 %NC  46.7     ENERGY    -2.00000E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e    929652 m   2710 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e    940231 m   2734 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e    948130 m   2759 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e    986524 m   2890 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e   1218906 m   3625 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e   1325841 m   3796 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e   1347479 m   3845 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e   2084380 m   5641 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e   2111519 m   5719 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e   2119769 m   5742 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     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     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    260375 m    678 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e    299693 m    809 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e    305979 m    827 rms  2.13 %NC  53.3     ENERGY    -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e    306715 m    830 rms  2.13 %NC  53.3     ENERGY    -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e    322408 m    884 rms  2.96 %NC  46.7     ENERGY    -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e    335469 m    924 rms  2.22 %NC  53.3     ENERGY    -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e    361992 m   1001 rms  2.22 %NC  53.3     ENERGY    -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e    363370 m   1008 rms  2.92 %NC  46.7     ENERGY    -1.92727E+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@033.pdb:REMARK GM 33 e    384287 m   1075 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@034.pdb:REMARK GM 34 e    391153 m   1097 rms  2.80 %NC  53.3     ENERGY    -1.93239E+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@035.pdb:REMARK GM 35 e    391883 m   1099 rms  2.55 %NC  46.7     ENERGY    -1.99071E+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@036.pdb:REMARK GM 36 e    404023 m   1145 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@037.pdb:REMARK GM 37 e    416173 m   1190 rms  2.55 %NC  46.7     ENERGY    -1.99072E+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@038.pdb:REMARK GM 38 e    419234 m   1201 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@039.pdb:REMARK GM 39 e    440093 m   1277 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e    478786 m   1404 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@041.pdb:REMARK GM 41 e    515216 m   1535 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e    619194 m   1851 rms  2.21 %NC  53.3     ENERGY    -1.99143E+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@043.pdb:REMARK GM 43 e    621340 m   1856 rms  2.13 %NC  53.3     ENERGY    -1.99549E+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@044.pdb:REMARK GM 44 e    627983 m   1885 rms  2.13 %NC  53.3     ENERGY    -1.99555E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e    639043 m   1913 rms  2.13 %NC  53.3     ENERGY    -1.99556E+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@046.pdb:REMARK GM 46 e    646892 m   1939 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@047.pdb:REMARK GM 47 e    769056 m   2213 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e    784316 m   2253 rms  3.29 %NC  46.7     ENERGY    -1.99801E+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@049.pdb:REMARK GM 49 e    809207 m   2329 rms  3.28 %NC  46.7     ENERGY    -1.99802E+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@050.pdb:REMARK GM 50 e    849889 m   2465 rms  3.28 %NC  46.7     ENERGY    -1.99802E+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@051.pdb:REMARK GM 51 e    868959 m   2525 rms  3.28 %NC  46.7     ENERGY    -1.99802E+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@052.pdb:REMARK GM 52 e    890856 m   2580 rms  3.28 %NC  46.7     ENERGY    -1.99802E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e    923610 m   2683 rms  3.29 %NC  46.7     ENERGY    -2.00000E+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@054.pdb:REMARK GM 54 e    929652 m   2710 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e    940231 m   2734 rms  3.28 %NC  46.7     ENERGY    -2.00001E+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@056.pdb:REMARK GM 56 e    948130 m   2759 rms  3.28 %NC  46.7     ENERGY    -2.00001E+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@057.pdb:REMARK GM 57 e    986524 m   2890 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e    299693 m    809 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e    305979 m    827 rms  2.13 %NC  53.3     ENERGY    -1.91934E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e   1218906 m   3625 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e   1325841 m   3796 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e    306715 m    830 rms  2.13 %NC  53.3     ENERGY    -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e    322408 m    884 rms  2.96 %NC  46.7     ENERGY    -1.91940E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e   1347479 m   3845 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e   2084380 m   5641 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e    335469 m    924 rms  2.22 %NC  53.3     ENERGY    -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e    361992 m   1001 rms  2.22 %NC  53.3     ENERGY    -1.92181E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e   2111519 m   5719 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e    363370 m   1008 rms  2.92 %NC  46.7     ENERGY    -1.92727E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e   2119769 m   5742 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e    384287 m   1075 rms  2.92 %NC  46.7     ENERGY    -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e    391153 m   1097 rms  2.80 %NC  53.3     ENERGY    -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e    391883 m   1099 rms  2.55 %NC  46.7     ENERGY    -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e    404023 m   1145 rms  2.55 %NC  46.7     ENERGY    -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e    416173 m   1190 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e    419234 m   1201 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e    440093 m   1277 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e    478786 m   1404 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e    515216 m   1535 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e    619194 m   1851 rms  2.21 %NC  53.3     ENERGY    -1.99143E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e    621340 m   1856 rms  2.13 %NC  53.3     ENERGY    -1.99549E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e    627983 m   1885 rms  2.13 %NC  53.3     ENERGY    -1.99555E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e    639043 m   1913 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e    646892 m   1939 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e    769056 m   2213 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e    784316 m   2253 rms  3.29 %NC  46.7     ENERGY    -1.99801E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e    809207 m   2329 rms  3.28 %NC  46.7     ENERGY    -1.99802E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e    849889 m   2465 rms  3.28 %NC  46.7     ENERGY    -1.99802E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e    868959 m   2525 rms  3.28 %NC  46.7     ENERGY    -1.99802E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e    890856 m   2580 rms  3.28 %NC  46.7     ENERGY    -1.99802E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e    923610 m   2683 rms  3.29 %NC  46.7     ENERGY    -2.00000E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e    929652 m   2710 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e    940231 m   2734 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e    948130 m   2759 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e    986524 m   2890 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e   1218906 m   3625 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e   1325841 m   3796 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e   1347479 m   3845 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e   2084380 m   5641 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e   2111519 m   5719 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e   2119769 m   5742 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02