Execution Time184.69s

Test: UNRES_CSA_local (Passed)
Build: Linux-pgi-MPI GAB (dell15) on 2018-01-11 04:00:31
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            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            1  out of            4  rank in CG_COMM            1 
  size of CG_COMM            4  size of FG_COMM            1  rank in FG_COMM1 
            0  size of FG_COMM1            1
 Processor            2  out of            4  rank in CG_COMM            2 
  size of CG_COMM            4  size of FG_COMM            1  rank in FG_COMM1 
            0  size of FG_COMM1            1
 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=             1  iseed=                  -6119485
 MPI: node=             3  iseed=                 -12238971
 indpdb=            0  pdbref=  F
 indpdb=            0  pdbref=  F
 Call Read_Bridge.
 ns=            0
 Call Read_Bridge.
 ns=            0
 Processor            1            0            0  ivec_start            1 
  ivec_end           21
 Processor            3            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
 indpdb=            0  pdbref=  F
 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
 Exitted from make_ranvar nconfr=          100
 FEEDIN: NCONF=          100
 UPDATING            97           97
[dell15:102702] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:102702] 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            3 time     73.47719788551331     
 End of minim, proc            2 time     73.47723698616028     
 End of minim, proc            1 time     73.48719716072083     
 End of cycle, master time for            38  iters     73.48302102088928      
 sec, Eval/s     10046.96036911882     
 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
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 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 End of minim, proc            2 time     109.4891669750214     
 End of minim, proc            3 time     109.4891970157623     
 End of cycle, master time for            22  iters     32.61895394325256      
 End of minim, proc            1 time     109.4901289939880     
 sec, Eval/s     13393.37860926012     
 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
 End of minim, proc            1 time     139.9030270576477     
 End of minim, proc            3 time     139.9030468463898     
 End of minim, proc            2 time     139.9093439579010     
 End of cycle, master time for            20  iters     26.96490192413330      
 sec, Eval/s     14842.47935060361     
 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
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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
 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 UPDATING           100          100
 End of minim, proc            1 time     181.3700790405273     
 End of minim, proc            3 time     181.3741579055786     
 End of cycle, master time for            29  iters     38.50532078742981      
 sec, Eval/s     15315.72748752483     
 End of minim, proc            2 time     181.3833570480347     
 UPDATING             3            4
 End of RUN, master time     181.3878021240234      sec, Eval/s  
    12685.36788613116     
CG processor   2 is finishing work.
CG processor   0 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=  -200.13481
Emin=  -200.13481
Emin=  -200.13481
Emin=  -200.13481
difference  .00005  from reference emin -200.13486
difference  .00005  from reference emin -200.13486
difference  .00005  from reference emin -200.13486
difference  .00005  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     77557 m     79 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM  7 e     77685 m     80 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM  8 e     80526 m     89 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM  9 e     85526 m    107 rms  2.46 %NC  46.7     ENERGY    -1.88323E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e     93504 m    136 rms  2.47 %NC  46.7     ENERGY    -1.88418E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e    107666 m    188 rms  2.62 %NC  46.7     ENERGY    -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e    132371 m    256 rms  2.30 %NC  46.7     ENERGY    -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e    133307 m    258 rms  2.50 %NC  46.7     ENERGY    -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e    149678 m    306 rms  2.33 %NC  46.7     ENERGY    -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    153904 m    317 rms  2.31 %NC  46.7     ENERGY    -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    161648 m    355 rms  2.32 %NC  46.7     ENERGY    -1.90195E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    162108 m    356 rms  2.58 %NC  53.3     ENERGY    -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e    184422 m    429 rms  2.52 %NC  53.3     ENERGY    -1.91122E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e    184945 m    431 rms  2.56 %NC  46.7     ENERGY    -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e    204379 m    487 rms  2.13 %NC  60.0     ENERGY    -1.91896E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e    207390 m    492 rms  2.13 %NC  60.0     ENERGY    -1.91901E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e    226614 m    562 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e    232089 m    575 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e    234649 m    583 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e    240870 m    608 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e    260346 m    678 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e    299792 m    808 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e    305790 m    825 rms  2.13 %NC  53.3     ENERGY    -1.91934E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e    322483 m    883 rms  2.96 %NC  46.7     ENERGY    -1.91940E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e    335522 m    923 rms  2.22 %NC  53.3     ENERGY    -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e    362314 m   1000 rms  2.22 %NC  53.3     ENERGY    -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e    363510 m   1006 rms  2.92 %NC  46.7     ENERGY    -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e    384627 m   1074 rms  2.92 %NC  46.7     ENERGY    -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e    391539 m   1096 rms  2.80 %NC  53.3     ENERGY    -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e    392269 m   1098 rms  2.55 %NC  46.7     ENERGY    -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e    404759 m   1144 rms  2.55 %NC  46.7     ENERGY    -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e    416731 m   1189 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e    419337 m   1199 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e    440480 m   1275 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e    469214 m   1359 rms  2.22 %NC  53.3     ENERGY    -1.99143E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e    479007 m   1401 rms  2.21 %NC  53.3     ENERGY    -1.99144E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e    499596 m   1458 rms  2.22 %NC  53.3     ENERGY    -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e    537535 m   1589 rms  2.22 %NC  53.3     ENERGY    -1.99145E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e    587216 m   1759 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e    606188 m   1821 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e    614124 m   1846 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e    708439 m   2197 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e    764672 m   2395 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e    850620 m   2530 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e    945403 m   2798 rms  3.28 %NC  46.7     ENERGY    -2.00000E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e    956128 m   2840 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e    966139 m   2859 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e    974492 m   2887 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e   1033079 m   3070 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e   1247309 m   3742 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e   1265180 m   3806 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e   1331946 m   3863 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e   1332910 m   3868 rms  3.38 %NC  46.7     ENERGY    -2.00134E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e   1355445 m   3931 rms  3.38 %NC  46.7     ENERGY    -2.00134E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e   1368949 m   3956 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e   1372538 m   3970 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e   1711344 m   4821 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e   1820039 m   4996 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e   1839753 m   5058 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e   1861534 m   5113 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     77557 m     79 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM  7 e     77685 m     80 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM  8 e     80526 m     89 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM  9 e     85526 m    107 rms  2.46 %NC  46.7     ENERGY    -1.88323E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e     93504 m    136 rms  2.47 %NC  46.7     ENERGY    -1.88418E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e    107666 m    188 rms  2.62 %NC  46.7     ENERGY    -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e    132371 m    256 rms  2.30 %NC  46.7     ENERGY    -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e    133307 m    258 rms  2.50 %NC  46.7     ENERGY    -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e    149678 m    306 rms  2.33 %NC  46.7     ENERGY    -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    153904 m    317 rms  2.31 %NC  46.7     ENERGY    -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    161648 m    355 rms  2.32 %NC  46.7     ENERGY    -1.90195E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    162108 m    356 rms  2.58 %NC  53.3     ENERGY    -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e    184422 m    429 rms  2.52 %NC  53.3     ENERGY    -1.91122E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e    184945 m    431 rms  2.56 %NC  46.7     ENERGY    -1.91440E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e    204379 m    487 rms  2.13 %NC  60.0     ENERGY    -1.91896E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e    207390 m    492 rms  2.13 %NC  60.0     ENERGY    -1.91901E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e    226614 m    562 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e    232089 m    575 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e    234649 m    583 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e    240870 m    608 rms  2.13 %NC  60.0     ENERGY    -1.91902E+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@026.pdb:REMARK GM 26 e    260346 m    678 rms  2.13 %NC  60.0     ENERGY    -1.91902E+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@027.pdb:REMARK GM 27 e    299792 m    808 rms  2.13 %NC  60.0     ENERGY    -1.91902E+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@028.pdb:REMARK GM 28 e    305790 m    825 rms  2.13 %NC  53.3     ENERGY    -1.91934E+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@029.pdb:REMARK GM 29 e    322483 m    883 rms  2.96 %NC  46.7     ENERGY    -1.91940E+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@030.pdb:REMARK GM 30 e    335522 m    923 rms  2.22 %NC  53.3     ENERGY    -1.92180E+02
1l2y_csa_local_4P@006.pdb:REMARK GM  6 e     77557 m     79 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e    362314 m   1000 rms  2.22 %NC  53.3     ENERGY    -1.92181E+02
1l2y_csa_local_4P@007.pdb:REMARK GM  7 e     77685 m     80 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e    363510 m   1006 rms  2.92 %NC  46.7     ENERGY    -1.92727E+02
1l2y_csa_local_4P@008.pdb:REMARK GM  8 e     80526 m     89 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e    384627 m   1074 rms  2.92 %NC  46.7     ENERGY    -1.92727E+02
1l2y_csa_local_4P@009.pdb:REMARK GM  9 e     85526 m    107 rms  2.46 %NC  46.7     ENERGY    -1.88323E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e    391539 m   1096 rms  2.80 %NC  53.3     ENERGY    -1.93239E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e     93504 m    136 rms  2.47 %NC  46.7     ENERGY    -1.88418E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e    392269 m   1098 rms  2.55 %NC  46.7     ENERGY    -1.99071E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e    107666 m    188 rms  2.62 %NC  46.7     ENERGY    -1.88657E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e    404759 m   1144 rms  2.55 %NC  46.7     ENERGY    -1.99071E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e    132371 m    256 rms  2.30 %NC  46.7     ENERGY    -1.88697E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e    416731 m   1189 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e    133307 m    258 rms  2.50 %NC  46.7     ENERGY    -1.89893E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e    419337 m   1199 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e    149678 m    306 rms  2.33 %NC  46.7     ENERGY    -1.90194E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e    440480 m   1275 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    153904 m    317 rms  2.31 %NC  46.7     ENERGY    -1.90194E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e    469214 m   1359 rms  2.22 %NC  53.3     ENERGY    -1.99143E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    161648 m    355 rms  2.32 %NC  46.7     ENERGY    -1.90195E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e    479007 m   1401 rms  2.21 %NC  53.3     ENERGY    -1.99144E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    162108 m    356 rms  2.58 %NC  53.3     ENERGY    -1.91065E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e    499596 m   1458 rms  2.22 %NC  53.3     ENERGY    -1.99145E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e    184422 m    429 rms  2.52 %NC  53.3     ENERGY    -1.91122E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e    537535 m   1589 rms  2.22 %NC  53.3     ENERGY    -1.99145E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e    184945 m    431 rms  2.56 %NC  46.7     ENERGY    -1.91440E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e    587216 m   1759 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e    204379 m    487 rms  2.13 %NC  60.0     ENERGY    -1.91896E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e    606188 m   1821 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e    207390 m    492 rms  2.13 %NC  60.0     ENERGY    -1.91901E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e    614124 m   1846 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e    226614 m    562 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e    708439 m   2197 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e    232089 m    575 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e    764672 m   2395 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e    234649 m    583 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e    850620 m   2530 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e    240870 m    608 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e    945403 m   2798 rms  3.28 %NC  46.7     ENERGY    -2.00000E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e    260346 m    678 rms  2.13 %NC  60.0     ENERGY    -1.91902E+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@027.pdb:REMARK GM 27 e    299792 m    808 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e    956128 m   2840 rms  3.28 %NC  46.7     ENERGY    -2.00001E+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@028.pdb:REMARK GM 28 e    305790 m    825 rms  2.13 %NC  53.3     ENERGY    -1.91934E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e    966139 m   2859 rms  3.28 %NC  46.7     ENERGY    -2.00001E+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@053.pdb:REMARK GM 53 e    974492 m   2887 rms  3.28 %NC  46.7     ENERGY    -2.00001E+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@029.pdb:REMARK GM 29 e    322483 m    883 rms  2.96 %NC  46.7     ENERGY    -1.91940E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e   1033079 m   3070 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e    335522 m    923 rms  2.22 %NC  53.3     ENERGY    -1.92180E+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@055.pdb:REMARK GM 55 e   1247309 m   3742 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@006.pdb:REMARK GM  6 e     77557 m     79 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e    362314 m   1000 rms  2.22 %NC  53.3     ENERGY    -1.92181E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e   1265180 m   3806 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e    363510 m   1006 rms  2.92 %NC  46.7     ENERGY    -1.92727E+02
1l2y_csa_local_4P@007.pdb:REMARK GM  7 e     77685 m     80 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e   1331946 m   3863 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@008.pdb:REMARK GM  8 e     80526 m     89 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e   1332910 m   3868 rms  3.38 %NC  46.7     ENERGY    -2.00134E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e    384627 m   1074 rms  2.92 %NC  46.7     ENERGY    -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e    391539 m   1096 rms  2.80 %NC  53.3     ENERGY    -1.93239E+02
1l2y_csa_local_4P@009.pdb:REMARK GM  9 e     85526 m    107 rms  2.46 %NC  46.7     ENERGY    -1.88323E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e   1355445 m   3931 rms  3.38 %NC  46.7     ENERGY    -2.00134E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e     93504 m    136 rms  2.47 %NC  46.7     ENERGY    -1.88418E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e    392269 m   1098 rms  2.55 %NC  46.7     ENERGY    -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e    404759 m   1144 rms  2.55 %NC  46.7     ENERGY    -1.99071E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e   1368949 m   3956 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e    107666 m    188 rms  2.62 %NC  46.7     ENERGY    -1.88657E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e    416731 m   1189 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e   1372538 m   3970 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e    132371 m    256 rms  2.30 %NC  46.7     ENERGY    -1.88697E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e    419337 m   1199 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e    133307 m    258 rms  2.50 %NC  46.7     ENERGY    -1.89893E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e   1711344 m   4821 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e   1820039 m   4996 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e    149678 m    306 rms  2.33 %NC  46.7     ENERGY    -1.90194E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e    440480 m   1275 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e    469214 m   1359 rms  2.22 %NC  53.3     ENERGY    -1.99143E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e   1839753 m   5058 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    153904 m    317 rms  2.31 %NC  46.7     ENERGY    -1.90194E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e   1861534 m   5113 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    161648 m    355 rms  2.32 %NC  46.7     ENERGY    -1.90195E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e    479007 m   1401 rms  2.21 %NC  53.3     ENERGY    -1.99144E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    162108 m    356 rms  2.58 %NC  53.3     ENERGY    -1.91065E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e    499596 m   1458 rms  2.22 %NC  53.3     ENERGY    -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e    537535 m   1589 rms  2.22 %NC  53.3     ENERGY    -1.99145E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e    184422 m    429 rms  2.52 %NC  53.3     ENERGY    -1.91122E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e    184945 m    431 rms  2.56 %NC  46.7     ENERGY    -1.91440E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e    587216 m   1759 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e    204379 m    487 rms  2.13 %NC  60.0     ENERGY    -1.91896E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e    606188 m   1821 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e    207390 m    492 rms  2.13 %NC  60.0     ENERGY    -1.91901E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e    614124 m   1846 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e    226614 m    562 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e    708439 m   2197 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e    232089 m    575 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e    764672 m   2395 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e    234649 m    583 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e    850620 m   2530 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e    240870 m    608 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e    945403 m   2798 rms  3.28 %NC  46.7     ENERGY    -2.00000E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e    260346 m    678 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e    956128 m   2840 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e    299792 m    808 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e    966139 m   2859 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e    305790 m    825 rms  2.13 %NC  53.3     ENERGY    -1.91934E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e    974492 m   2887 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e    322483 m    883 rms  2.96 %NC  46.7     ENERGY    -1.91940E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e   1033079 m   3070 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e    335522 m    923 rms  2.22 %NC  53.3     ENERGY    -1.92180E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e   1247309 m   3742 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e    362314 m   1000 rms  2.22 %NC  53.3     ENERGY    -1.92181E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e   1265180 m   3806 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e   1331946 m   3863 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e    363510 m   1006 rms  2.92 %NC  46.7     ENERGY    -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e    384627 m   1074 rms  2.92 %NC  46.7     ENERGY    -1.92727E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e   1332910 m   3868 rms  3.38 %NC  46.7     ENERGY    -2.00134E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e    391539 m   1096 rms  2.80 %NC  53.3     ENERGY    -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e    392269 m   1098 rms  2.55 %NC  46.7     ENERGY    -1.99071E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e   1355445 m   3931 rms  3.38 %NC  46.7     ENERGY    -2.00134E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e    404759 m   1144 rms  2.55 %NC  46.7     ENERGY    -1.99071E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e   1368949 m   3956 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e    416731 m   1189 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e   1372538 m   3970 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e   1711344 m   4821 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e    419337 m   1199 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e   1820039 m   4996 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e    440480 m   1275 rms  2.55 %NC  46.7     ENERGY    -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e    469214 m   1359 rms  2.22 %NC  53.3     ENERGY    -1.99143E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e   1839753 m   5058 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e    479007 m   1401 rms  2.21 %NC  53.3     ENERGY    -1.99144E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e   1861534 m   5113 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e    499596 m   1458 rms  2.22 %NC  53.3     ENERGY    -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e    537535 m   1589 rms  2.22 %NC  53.3     ENERGY    -1.99145E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e    587216 m   1759 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e    606188 m   1821 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e    614124 m   1846 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e    708439 m   2197 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e    764672 m   2395 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e    850620 m   2530 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e    945403 m   2798 rms  3.28 %NC  46.7     ENERGY    -2.00000E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e    956128 m   2840 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e    966139 m   2859 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e    974492 m   2887 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e   1033079 m   3070 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e   1247309 m   3742 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e   1265180 m   3806 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e   1331946 m   3863 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e   1332910 m   3868 rms  3.38 %NC  46.7     ENERGY    -2.00134E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e   1355445 m   3931 rms  3.38 %NC  46.7     ENERGY    -2.00134E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e   1368949 m   3956 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e   1372538 m   3970 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e   1711344 m   4821 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e   1820039 m   4996 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e   1839753 m   5058 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e   1861534 m   5113 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02