Execution Time157.48s

Test: UNRES_CSA_local (Passed)
Build: Linux-pgi-MPI GAB (dell15) on 2018-05-23 04:01:23
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            0  out of            4  rank in CG_COMM            0 
  size of CG_COMM            4  size of FG_COMM            1  rank in FG_COMM1 
            0  size of FG_COMM1            1
 Processor            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
 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 initializeInside initializeInside initializeInside initialize MPI: node=             1  iseed=                  -6119485
 MPI: node=             3  iseed=                 -12238971
 indpdb=            0  pdbref=  F
 Call Read_Bridge.
 ns=            0
 indpdb=            0  pdbref=  F
 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
 indpdb=            0  pdbref=  F
 Call Read_Bridge.
 ns=            0
 Call Read_Bridge.
 ns=            0
 Processor            2            0            0  ivec_start            1 
  ivec_end           21
 Processor            0            0            0  ivec_start            1 
  ivec_end           21
 Exitted from make_ranvar nconfr=          100
 FEEDIN: NCONF=          100
 UPDATING            97           97
[dell15:11430] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:11430] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
 UPDATING           100          100
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 UPDATING           100          100
 End of minim, proc            2 time     55.65295410156250     
 End of minim, proc            3 time     55.65819692611694     
 End of cycle, master time for            41  iters     55.65669989585876      
 sec, Eval/s     14287.76771687768     
 End of minim, proc            1 time     55.66096997261047     
 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
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 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
 UPDATING           100          100
 UPDATING           100          100
 End of minim, proc            3 time     95.54169607162476     
 End of minim, proc            1 time     95.54171800613403     
 End of cycle, master time for            28  iters     36.90173697471619      
 sec, Eval/s     15224.32400363509     
 End of minim, proc            2 time     95.54173207283020     
 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
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 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
 End of minim, proc            1 time     126.3550429344177     
 End of minim, proc            2 time     126.3632020950317     
 End of cycle, master time for            21  iters     27.80800294876099      
 sec, Eval/s     15224.07059507532     
 End of minim, proc            3 time     126.3935449123383     
 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
 End of minim, proc            1 time     154.2242789268494     
 End of minim, proc            3 time     154.2416150569916     
 End of minim, proc            2 time     154.2489750385284     
 End of cycle, master time for            19  iters     24.87119007110596      
 sec, Eval/s     15212.34001743833     
 UPDATING             3            4
 End of RUN, master time     154.2540390491486      sec, Eval/s  
    14875.22151215051     
CG processor   1 is finishing work.
CG processor   3 is finishing work.
CG processor   0 is finishing work.
CG processor   2 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=  -200.13483
Emin=  -200.13483
Emin=  -200.13483
Emin=  -200.13483
difference  .00003  from reference emin -200.13486
difference  .00003  from reference emin -200.13486
difference  .00003  from reference emin -200.13486
difference  .00003  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     64129 m     50 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM  6 e     77487 m     78 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM  7 e     77615 m     79 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM  8 e     80866 m     89 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM  9 e     85392 m    107 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e     86025 m    110 rms  2.46 %NC  46.7     ENERGY    -1.88323E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e     93504 m    136 rms  2.47 %NC  46.7     ENERGY    -1.88418E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e    107339 m    187 rms  2.62 %NC  46.7     ENERGY    -1.88657E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e    132371 m    256 rms  2.30 %NC  46.7     ENERGY    -1.88697E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e    134045 m    260 rms  2.50 %NC  46.7     ENERGY    -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    149192 m    306 rms  2.33 %NC  46.7     ENERGY    -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    153457 m    317 rms  2.31 %NC  46.7     ENERGY    -1.90194E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    161523 m    355 rms  2.32 %NC  46.7     ENERGY    -1.90195E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e    162108 m    356 rms  2.58 %NC  53.3     ENERGY    -1.91065E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e    184422 m    429 rms  2.52 %NC  53.3     ENERGY    -1.91122E+02
1l2y_csa_local_4P@001.pdb:REMARK GM  1 e      5513 m      1 rms  2.63 %NC  46.7     ENERGY    -1.66323E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e    184694 m    430 rms  2.56 %NC  46.7     ENERGY    -1.91440E+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@021.pdb:REMARK GM 21 e    204154 m    487 rms  2.13 %NC  60.0     ENERGY    -1.91896E+02
1l2y_csa_local_4P@003.pdb:REMARK GM  3 e     19537 m      5 rms  3.48 %NC  46.7     ENERGY    -1.87711E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e    208126 m    494 rms  2.13 %NC  60.0     ENERGY    -1.91901E+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     64129 m     50 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e    226340 m    562 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e    231684 m    574 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@006.pdb:REMARK GM  6 e     77487 m     78 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e    234326 m    582 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@007.pdb:REMARK GM  7 e     77615 m     79 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e    240911 m    608 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@008.pdb:REMARK GM  8 e     80866 m     89 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM  9 e     85392 m    107 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e    258971 m    677 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e    296252 m    801 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e     86025 m    110 rms  2.46 %NC  46.7     ENERGY    -1.88323E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e     93504 m    136 rms  2.47 %NC  46.7     ENERGY    -1.88418E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e    315357 m    874 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e    107339 m    187 rms  2.62 %NC  46.7     ENERGY    -1.88657E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e    132371 m    256 rms  2.30 %NC  46.7     ENERGY    -1.88697E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e    338732 m    951 rms  2.33 %NC  46.7     ENERGY    -1.93547E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e    375832 m   1064 rms  2.33 %NC  46.7     ENERGY    -1.93547E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e    134045 m    260 rms  2.50 %NC  46.7     ENERGY    -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    149192 m    306 rms  2.33 %NC  46.7     ENERGY    -1.90194E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e    394677 m   1131 rms  2.33 %NC  46.7     ENERGY    -1.93547E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e    413775 m   1194 rms  2.33 %NC  46.7     ENERGY    -1.93547E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    153457 m    317 rms  2.31 %NC  46.7     ENERGY    -1.90194E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e    427731 m   1234 rms  2.69 %NC  46.7     ENERGY    -1.93859E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    161523 m    355 rms  2.32 %NC  46.7     ENERGY    -1.90195E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e    162108 m    356 rms  2.58 %NC  53.3     ENERGY    -1.91065E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e    443262 m   1284 rms  2.93 %NC  46.7     ENERGY    -1.94542E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e    455599 m   1324 rms  3.27 %NC  46.7     ENERGY    -1.95801E+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@019.pdb:REMARK GM 19 e    184422 m    429 rms  2.52 %NC  53.3     ENERGY    -1.91122E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e    184694 m    430 rms  2.56 %NC  46.7     ENERGY    -1.91440E+02
1l2y_csa_local_4P@002.pdb:REMARK GM  2 e      6239 m      2 rms  2.38 %NC  46.7     ENERGY    -1.87312E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e    461117 m   1337 rms  3.47 %NC  46.7     ENERGY    -1.95956E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e    486032 m   1403 rms  3.47 %NC  46.7     ENERGY    -1.95959E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e    204154 m    487 rms  2.13 %NC  60.0     ENERGY    -1.91896E+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@039.pdb:REMARK GM 39 e    489239 m   1414 rms  3.42 %NC  46.7     ENERGY    -1.96185E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e    208126 m    494 rms  2.13 %NC  60.0     ENERGY    -1.91901E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e    226340 m    562 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@004.pdb:REMARK GM  4 e     52555 m     20 rms  2.40 %NC  46.7     ENERGY    -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM  5 e     64129 m     50 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e    231684 m    574 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e    510944 m   1485 rms  3.42 %NC  46.7     ENERGY    -1.96185E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e    518242 m   1513 rms  2.05 %NC  46.7     ENERGY    -1.96693E+02
1l2y_csa_local_4P@006.pdb:REMARK GM  6 e     77487 m     78 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e    234326 m    582 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e    240911 m    608 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e    526591 m   1541 rms  2.00 %NC  53.3     ENERGY    -1.97163E+02
1l2y_csa_local_4P@007.pdb:REMARK GM  7 e     77615 m     79 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e    541305 m   1605 rms  2.00 %NC  53.3     ENERGY    -1.97164E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e    258971 m    677 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e    296252 m    801 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e    548556 m   1631 rms  2.00 %NC  53.3     ENERGY    -1.97164E+02
1l2y_csa_local_4P@008.pdb:REMARK GM  8 e     80866 m     89 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e    315357 m    874 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@009.pdb:REMARK GM  9 e     85392 m    107 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e    555791 m   1656 rms  2.18 %NC  46.7     ENERGY    -1.97761E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e    556920 m   1657 rms  2.22 %NC  53.3     ENERGY    -1.99143E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e    338732 m    951 rms  2.33 %NC  46.7     ENERGY    -1.93547E+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@010.pdb:REMARK GM 10 e     86025 m    110 rms  2.46 %NC  46.7     ENERGY    -1.88323E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e    375832 m   1064 rms  2.33 %NC  46.7     ENERGY    -1.93547E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e    394677 m   1131 rms  2.33 %NC  46.7     ENERGY    -1.93547E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e    572621 m   1708 rms  2.22 %NC  53.3     ENERGY    -1.99144E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e    576535 m   1719 rms  2.13 %NC  53.3     ENERGY    -1.99555E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e     93504 m    136 rms  2.47 %NC  46.7     ENERGY    -1.88418E+02
1l2y_csa_local_4P@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@033.pdb:REMARK GM 33 e    413775 m   1194 rms  2.33 %NC  46.7     ENERGY    -1.93547E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e    427731 m   1234 rms  2.69 %NC  46.7     ENERGY    -1.93859E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e    107339 m    187 rms  2.62 %NC  46.7     ENERGY    -1.88657E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e    595273 m   1777 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e    605876 m   1818 rms  2.13 %NC  53.3     ENERGY    -1.99556E+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@013.pdb:REMARK GM 13 e    132371 m    256 rms  2.30 %NC  46.7     ENERGY    -1.88697E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e    665359 m   2031 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e    443262 m   1284 rms  2.93 %NC  46.7     ENERGY    -1.94542E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e    455599 m   1324 rms  3.27 %NC  46.7     ENERGY    -1.95801E+02
1l2y_csa_local_4P@005.pdb:REMARK GM  5 e     64129 m     50 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e    134045 m    260 rms  2.50 %NC  46.7     ENERGY    -1.89893E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e    813699 m   2556 rms  3.33 %NC  46.7     ENERGY    -1.99989E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    149192 m    306 rms  2.33 %NC  46.7     ENERGY    -1.90194E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e    461117 m   1337 rms  3.47 %NC  46.7     ENERGY    -1.95956E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e    486032 m   1403 rms  3.47 %NC  46.7     ENERGY    -1.95959E+02
1l2y_csa_local_4P@006.pdb:REMARK GM  6 e     77487 m     78 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM  7 e     77615 m     79 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e    832657 m   2623 rms  3.33 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e    833305 m   2624 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    153457 m    317 rms  2.31 %NC  46.7     ENERGY    -1.90194E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    161523 m    355 rms  2.32 %NC  46.7     ENERGY    -1.90195E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e    489239 m   1414 rms  3.42 %NC  46.7     ENERGY    -1.96185E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e    510944 m   1485 rms  3.42 %NC  46.7     ENERGY    -1.96185E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e    839822 m   2653 rms  3.33 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@008.pdb:REMARK GM  8 e     80866 m     89 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM  9 e     85392 m    107 rms  2.46 %NC  46.7     ENERGY    -1.87972E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e    518242 m   1513 rms  2.05 %NC  46.7     ENERGY    -1.96693E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e    162108 m    356 rms  2.58 %NC  53.3     ENERGY    -1.91065E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e    526591 m   1541 rms  2.00 %NC  53.3     ENERGY    -1.97163E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e    894292 m   2686 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@010.pdb:REMARK GM 10 e     86025 m    110 rms  2.46 %NC  46.7     ENERGY    -1.88323E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e    184422 m    429 rms  2.52 %NC  53.3     ENERGY    -1.91122E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e    541305 m   1605 rms  2.00 %NC  53.3     ENERGY    -1.97164E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e    548556 m   1631 rms  2.00 %NC  53.3     ENERGY    -1.97164E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e    905464 m   2729 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e    946560 m   2852 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e     93504 m    136 rms  2.47 %NC  46.7     ENERGY    -1.88418E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e    184694 m    430 rms  2.56 %NC  46.7     ENERGY    -1.91440E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e    986748 m   2985 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e    107339 m    187 rms  2.62 %NC  46.7     ENERGY    -1.88657E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e    204154 m    487 rms  2.13 %NC  60.0     ENERGY    -1.91896E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e    555791 m   1656 rms  2.18 %NC  46.7     ENERGY    -1.97761E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e    556920 m   1657 rms  2.22 %NC  53.3     ENERGY    -1.99143E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e   1223740 m   3662 rms  3.28 %NC  46.7     ENERGY    -2.00000E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e    208126 m    494 rms  2.13 %NC  60.0     ENERGY    -1.91901E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e    132371 m    256 rms  2.30 %NC  46.7     ENERGY    -1.88697E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e    134045 m    260 rms  2.50 %NC  46.7     ENERGY    -1.89893E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e    572621 m   1708 rms  2.22 %NC  53.3     ENERGY    -1.99144E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e    576535 m   1719 rms  2.13 %NC  53.3     ENERGY    -1.99555E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e   1238277 m   3709 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e   1238991 m   3712 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e    226340 m    562 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e    595273 m   1777 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e    149192 m    306 rms  2.33 %NC  46.7     ENERGY    -1.90194E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e    231684 m    574 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e    153457 m    317 rms  2.31 %NC  46.7     ENERGY    -1.90194E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e   1274039 m   3828 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e   1409706 m   4241 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e    605876 m   1818 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e    665359 m   2031 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e    234326 m    582 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e    240911 m    608 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e    161523 m    355 rms  2.32 %NC  46.7     ENERGY    -1.90195E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e    813699 m   2556 rms  3.33 %NC  46.7     ENERGY    -1.99989E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e   1446721 m   4357 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e    162108 m    356 rms  2.58 %NC  53.3     ENERGY    -1.91065E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e    258971 m    677 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e    832657 m   2623 rms  3.33 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e    833305 m   2624 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e    184422 m    429 rms  2.52 %NC  53.3     ENERGY    -1.91122E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e    296252 m    801 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e    839822 m   2653 rms  3.33 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e    894292 m   2686 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e    315357 m    874 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e    184694 m    430 rms  2.56 %NC  46.7     ENERGY    -1.91440E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e    204154 m    487 rms  2.13 %NC  60.0     ENERGY    -1.91896E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e    905464 m   2729 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e    338732 m    951 rms  2.33 %NC  46.7     ENERGY    -1.93547E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e    208126 m    494 rms  2.13 %NC  60.0     ENERGY    -1.91901E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e    375832 m   1064 rms  2.33 %NC  46.7     ENERGY    -1.93547E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e    946560 m   2852 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e    226340 m    562 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e    986748 m   2985 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e    394677 m   1131 rms  2.33 %NC  46.7     ENERGY    -1.93547E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e   1223740 m   3662 rms  3.28 %NC  46.7     ENERGY    -2.00000E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e    231684 m    574 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e    413775 m   1194 rms  2.33 %NC  46.7     ENERGY    -1.93547E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e    234326 m    582 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e   1238277 m   3709 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e    427731 m   1234 rms  2.69 %NC  46.7     ENERGY    -1.93859E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e    240911 m    608 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e    443262 m   1284 rms  2.93 %NC  46.7     ENERGY    -1.94542E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e   1238991 m   3712 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e    258971 m    677 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e   1274039 m   3828 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e    455599 m   1324 rms  3.27 %NC  46.7     ENERGY    -1.95801E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e    296252 m    801 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e    315357 m    874 rms  2.13 %NC  60.0     ENERGY    -1.91902E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e    461117 m   1337 rms  3.47 %NC  46.7     ENERGY    -1.95956E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e   1409706 m   4241 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e   1446721 m   4357 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e    486032 m   1403 rms  3.47 %NC  46.7     ENERGY    -1.95959E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e    338732 m    951 rms  2.33 %NC  46.7     ENERGY    -1.93547E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e    489239 m   1414 rms  3.42 %NC  46.7     ENERGY    -1.96185E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e    375832 m   1064 rms  2.33 %NC  46.7     ENERGY    -1.93547E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e    510944 m   1485 rms  3.42 %NC  46.7     ENERGY    -1.96185E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e    394677 m   1131 rms  2.33 %NC  46.7     ENERGY    -1.93547E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e    518242 m   1513 rms  2.05 %NC  46.7     ENERGY    -1.96693E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e    413775 m   1194 rms  2.33 %NC  46.7     ENERGY    -1.93547E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e    526591 m   1541 rms  2.00 %NC  53.3     ENERGY    -1.97163E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e    427731 m   1234 rms  2.69 %NC  46.7     ENERGY    -1.93859E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e    541305 m   1605 rms  2.00 %NC  53.3     ENERGY    -1.97164E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e    443262 m   1284 rms  2.93 %NC  46.7     ENERGY    -1.94542E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e    548556 m   1631 rms  2.00 %NC  53.3     ENERGY    -1.97164E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e    455599 m   1324 rms  3.27 %NC  46.7     ENERGY    -1.95801E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e    555791 m   1656 rms  2.18 %NC  46.7     ENERGY    -1.97761E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e    461117 m   1337 rms  3.47 %NC  46.7     ENERGY    -1.95956E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e    556920 m   1657 rms  2.22 %NC  53.3     ENERGY    -1.99143E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e    486032 m   1403 rms  3.47 %NC  46.7     ENERGY    -1.95959E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e    489239 m   1414 rms  3.42 %NC  46.7     ENERGY    -1.96185E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e    572621 m   1708 rms  2.22 %NC  53.3     ENERGY    -1.99144E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e    576535 m   1719 rms  2.13 %NC  53.3     ENERGY    -1.99555E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e    510944 m   1485 rms  3.42 %NC  46.7     ENERGY    -1.96185E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e    595273 m   1777 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e    518242 m   1513 rms  2.05 %NC  46.7     ENERGY    -1.96693E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e    605876 m   1818 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e    526591 m   1541 rms  2.00 %NC  53.3     ENERGY    -1.97163E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e    665359 m   2031 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e    541305 m   1605 rms  2.00 %NC  53.3     ENERGY    -1.97164E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e    548556 m   1631 rms  2.00 %NC  53.3     ENERGY    -1.97164E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e    813699 m   2556 rms  3.33 %NC  46.7     ENERGY    -1.99989E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e    555791 m   1656 rms  2.18 %NC  46.7     ENERGY    -1.97761E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e    832657 m   2623 rms  3.33 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e    556920 m   1657 rms  2.22 %NC  53.3     ENERGY    -1.99143E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e    833305 m   2624 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e    572621 m   1708 rms  2.22 %NC  53.3     ENERGY    -1.99144E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e    839822 m   2653 rms  3.33 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e    576535 m   1719 rms  2.13 %NC  53.3     ENERGY    -1.99555E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e    894292 m   2686 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e    595273 m   1777 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e    905464 m   2729 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e    946560 m   2852 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e    605876 m   1818 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e    665359 m   2031 rms  2.13 %NC  53.3     ENERGY    -1.99556E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e    986748 m   2985 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e   1223740 m   3662 rms  3.28 %NC  46.7     ENERGY    -2.00000E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e    813699 m   2556 rms  3.33 %NC  46.7     ENERGY    -1.99989E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e   1238277 m   3709 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e    832657 m   2623 rms  3.33 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e    833305 m   2624 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e   1238991 m   3712 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e   1274039 m   3828 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e    839822 m   2653 rms  3.33 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e    894292 m   2686 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e   1409706 m   4241 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e    905464 m   2729 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e   1446721 m   4357 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e    946560 m   2852 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e    986748 m   2985 rms  3.32 %NC  46.7     ENERGY    -1.99990E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e   1223740 m   3662 rms  3.28 %NC  46.7     ENERGY    -2.00000E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e   1238277 m   3709 rms  3.28 %NC  46.7     ENERGY    -2.00001E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e   1238991 m   3712 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e   1274039 m   3828 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e   1409706 m   4241 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e   1446721 m   4357 rms  3.38 %NC  46.7     ENERGY    -2.00135E+02