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= 1 iseed= -6119485
MPI: node= 3 iseed= -12238971
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 1 0 0 ivec_start 1
ivec_end 21
Processor 3 0 0 ivec_start 1
ivec_end 21
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
[dell15:73836] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:73836] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 100 100
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End of minim, proc 1 time 54.28118801116943
End of minim, proc 2 time 54.28607892990112
End of minim, proc 3 time 54.34945106506348
End of cycle, master time for 35 iters 54.34521198272705
sec, Eval/s 12551.99814505848
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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UPDATING 100 100
End of minim, proc 1 time 92.60571503639221
End of minim, proc 2 time 92.60626888275146
End of minim, proc 3 time 92.63964605331421
End of cycle, master time for 21 iters 34.29763197898865
sec, Eval/s 12287.75794953373
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
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UPDATING 100 100
End of minim, proc 3 time 139.0612621307373
End of minim, proc 2 time 139.0612959861755
End of minim, proc 1 time 139.0868310928345
End of cycle, master time for 26 iters 42.30624103546143
sec, Eval/s 12171.67934084181
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
UPDATING 100 100
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UPDATING 100 100
End of minim, proc 1 time 190.6232089996338
End of minim, proc 3 time 190.6232550144196
End of cycle, master time for 27 iters 47.47051620483398
sec, Eval/s 11500.54904910443
End of minim, proc 2 time 190.6233019828796
UPDATING 3 4
End of RUN, master time 190.6360540390015 sec, Eval/s
12066.47930054925
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= -200.13485
Emin= -200.13485
Emin= -200.13485
Emin= -200.13485
difference .00001 from reference emin -200.13486
difference .00001 from reference emin -200.13486
difference .00001 from reference emin -200.13486
difference .00001 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 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 107314 m 187 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132477 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133264 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149343 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 154022 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161766 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 163261 m 359 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 181245 m 420 rms 2.91 %NC 46.7 ENERGY -1.91527E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 203143 m 492 rms 2.92 %NC 46.7 ENERGY -1.91682E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 219340 m 528 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 227073 m 554 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 235152 m 574 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 242439 m 601 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 260980 m 669 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 300895 m 801 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 311971 m 842 rms 3.32 %NC 53.3 ENERGY -1.91989E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 325162 m 892 rms 2.22 %NC 46.7 ENERGY -1.98197E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 330160 m 912 rms 2.23 %NC 46.7 ENERGY -1.98965E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 360774 m 1011 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 380112 m 1089 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 419866 m 1213 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 439164 m 1264 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 441317 m 1278 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 461256 m 1342 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 471466 m 1373 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 478689 m 1396 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 595311 m 1766 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 613592 m 1840 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 631945 m 1903 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 650664 m 1967 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 656862 m 1993 rms 3.49 %NC 46.7 ENERGY -1.99835E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 670648 m 2043 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 694194 m 2122 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 701119 m 2149 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 709257 m 2178 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 726719 m 2235 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 815251 m 2344 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 856911 m 2465 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 877602 m 2522 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 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 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 107314 m 187 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132477 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133264 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149343 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 154022 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161766 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 163261 m 359 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 181245 m 420 rms 2.91 %NC 46.7 ENERGY -1.91527E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 203143 m 492 rms 2.92 %NC 46.7 ENERGY -1.91682E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 219340 m 528 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 227073 m 554 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 235152 m 574 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 242439 m 601 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 260980 m 669 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 300895 m 801 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 311971 m 842 rms 3.32 %NC 53.3 ENERGY -1.91989E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 325162 m 892 rms 2.22 %NC 46.7 ENERGY -1.98197E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 330160 m 912 rms 2.23 %NC 46.7 ENERGY -1.98965E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 360774 m 1011 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 380112 m 1089 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 419866 m 1213 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 439164 m 1264 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 441317 m 1278 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 461256 m 1342 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 471466 m 1373 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 478689 m 1396 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 595311 m 1766 rms 3.28 %NC 46.7 ENERGY -1.99802E+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@038.pdb:REMARK GM 38 e 613592 m 1840 rms 3.28 %NC 46.7 ENERGY -1.99802E+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@039.pdb:REMARK GM 39 e 631945 m 1903 rms 3.28 %NC 46.7 ENERGY -1.99802E+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@040.pdb:REMARK GM 40 e 650664 m 1967 rms 3.28 %NC 46.7 ENERGY -1.99802E+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@041.pdb:REMARK GM 41 e 656862 m 1993 rms 3.49 %NC 46.7 ENERGY -1.99835E+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@042.pdb:REMARK GM 42 e 670648 m 2043 rms 3.38 %NC 46.7 ENERGY -2.00134E+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 80526 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 694194 m 2122 rms 3.39 %NC 46.7 ENERGY -2.00134E+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@044.pdb:REMARK GM 44 e 701119 m 2149 rms 3.38 %NC 46.7 ENERGY -2.00135E+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@045.pdb:REMARK GM 45 e 709257 m 2178 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107314 m 187 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132477 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 726719 m 2235 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133264 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 815251 m 2344 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149343 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 856911 m 2465 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 154022 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161766 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 877602 m 2522 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 163261 m 359 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 181245 m 420 rms 2.91 %NC 46.7 ENERGY -1.91527E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 203143 m 492 rms 2.92 %NC 46.7 ENERGY -1.91682E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 219340 m 528 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 227073 m 554 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 235152 m 574 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 242439 m 601 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 260980 m 669 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 300895 m 801 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 311971 m 842 rms 3.32 %NC 53.3 ENERGY -1.91989E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 325162 m 892 rms 2.22 %NC 46.7 ENERGY -1.98197E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 330160 m 912 rms 2.23 %NC 46.7 ENERGY -1.98965E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 360774 m 1011 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 380112 m 1089 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 419866 m 1213 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 439164 m 1264 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 441317 m 1278 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 461256 m 1342 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 471466 m 1373 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 478689 m 1396 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 595311 m 1766 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 613592 m 1840 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 631945 m 1903 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 650664 m 1967 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 656862 m 1993 rms 3.49 %NC 46.7 ENERGY -1.99835E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 670648 m 2043 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 694194 m 2122 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 701119 m 2149 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 709257 m 2178 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 726719 m 2235 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 815251 m 2344 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 856911 m 2465 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 877602 m 2522 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 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 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 107314 m 187 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@012.pdb:REMARK GM 12 e 132477 m 256 rms 2.30 %NC 46.7 ENERGY -1.88697E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 133264 m 258 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149343 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 154022 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161766 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 163261 m 359 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 181245 m 420 rms 2.91 %NC 46.7 ENERGY -1.91527E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 203143 m 492 rms 2.92 %NC 46.7 ENERGY -1.91682E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 219340 m 528 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 227073 m 554 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 235152 m 574 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 242439 m 601 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 260980 m 669 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 300895 m 801 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 311971 m 842 rms 3.32 %NC 53.3 ENERGY -1.91989E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 325162 m 892 rms 2.22 %NC 46.7 ENERGY -1.98197E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 330160 m 912 rms 2.23 %NC 46.7 ENERGY -1.98965E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 360774 m 1011 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 380112 m 1089 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 419866 m 1213 rms 2.23 %NC 46.7 ENERGY -1.98967E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 439164 m 1264 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 441317 m 1278 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 461256 m 1342 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 471466 m 1373 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 478689 m 1396 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 595311 m 1766 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 613592 m 1840 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 631945 m 1903 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 650664 m 1967 rms 3.28 %NC 46.7 ENERGY -1.99802E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 656862 m 1993 rms 3.49 %NC 46.7 ENERGY -1.99835E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 670648 m 2043 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 694194 m 2122 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 701119 m 2149 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 709257 m 2178 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 726719 m 2235 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 815251 m 2344 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 856911 m 2465 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 877602 m 2522 rms 3.38 %NC 46.7 ENERGY -2.00135E+02