Friday, September 27 2024 11:32:21
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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
Processor 0 out of 4 rank in CG_COMM 0
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
0 size of FG_COMM1 1
0 size of FG_COMM1 1
Inside initializeInside initializeInside initializeInside initialize MPI: node= 3 iseed= -12238971
MPI: node= 1 iseed= -6119485
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
Call Read_Bridge.
ns= 0
Processor 3 0 0 ivec_start 1
ivec_end 21
Processor 1 0 0 ivec_start 1
ivec_end 21
MPI: node= 0 iseed= -3059742
MPI: node= 2 iseed= -9179228
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
[dell15:84050] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:84050] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 97 97
UPDATING 100 100
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End of minim, proc 3 time 43.98728013038635
End of minim, proc 1 time 43.98731899261475
End of cycle, master time for 30 iters 44.08797907829285
sec, Eval/s 13360.92087491548
End of minim, proc 2 time 44.09515190124512
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 1 time 99.39473509788513
End of minim, proc 3 time 99.39476513862610
End of cycle, master time for 35 iters 51.92732119560242
sec, Eval/s 13332.53832586748
End of minim, proc 2 time 99.41534495353699
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 2 time 138.6849050521851
End of minim, proc 3 time 138.6849272251129
End of cycle, master time for 24 iters 35.78746700286865
sec, Eval/s 13345.70563381074
End of minim, proc 1 time 138.6849489212036
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 2 time 171.9297640323639
End of minim, proc 3 time 171.9297840595245
End of minim, proc 1 time 171.9488070011139
End of cycle, master time for 20 iters 29.83553099632263
sec, Eval/s 13285.60232592663
UPDATING 3 4
End of RUN, master time 171.9578380584717 sec, Eval/s
13324.31266797449
CG processor 1 is finishing work.
CG processor 3 is finishing work.
CG processor 2 is finishing work.
CG processor 0 is finishing work.
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Emin= -200.13480
Emin= -200.13480
Emin= -200.13480
Emin= -200.13480
difference .00006 from reference emin -200.13486
difference .00006 from reference emin -200.13486
difference .00006 from reference emin -200.13486
difference .00006 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5204 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 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77344 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 85227 m 105 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 107153 m 186 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 153678 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 184665 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207097 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226582 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232057 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234329 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240838 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260314 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299837 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305594 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322844 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335739 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 362658 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 363688 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 384981 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 385317 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391853 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392915 m 1100 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 404671 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 417221 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 420218 m 1201 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 441222 m 1275 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 470067 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 480584 m 1405 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 500853 m 1460 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 559838 m 1664 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 563003 m 1678 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 582194 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 582845 m 1742 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 590913 m 1762 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 595022 m 1772 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 597919 m 1782 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 615731 m 1858 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 698641 m 1995 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 781259 m 2255 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 897380 m 2601 rms 3.32 %NC 46.7 ENERGY -1.99795E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 897540 m 2602 rms 3.32 %NC 46.7 ENERGY -1.99795E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 919059 m 2665 rms 3.44 %NC 46.7 ENERGY -1.99815E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 919294 m 2666 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 935574 m 2710 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 942987 m 2735 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 982946 m 2870 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1198239 m 3530 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1216634 m 3595 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1310480 m 3894 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1316048 m 3920 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1329759 m 3952 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1332961 m 3962 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 1353318 m 4031 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@067.pdb:REMARK GM 67 e 1438231 m 4147 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@068.pdb:REMARK GM 68 e 1480742 m 4256 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5204 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 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77344 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 85227 m 105 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 107153 m 186 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 153678 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 184665 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207097 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226582 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232057 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234329 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240838 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260314 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299837 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305594 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322844 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335739 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 362658 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 363688 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 384981 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5204 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 385317 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391853 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392915 m 1100 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 404671 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77344 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 417221 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+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@038.pdb:REMARK GM 38 e 420218 m 1201 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85227 m 105 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 441222 m 1275 rms 2.55 %NC 46.7 ENERGY -1.99072E+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 107153 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 470067 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+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@041.pdb:REMARK GM 41 e 480584 m 1405 rms 2.21 %NC 53.3 ENERGY -1.99144E+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@042.pdb:REMARK GM 42 e 500853 m 1460 rms 2.22 %NC 53.3 ENERGY -1.99145E+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@043.pdb:REMARK GM 43 e 559838 m 1664 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153678 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@044.pdb:REMARK GM 44 e 563003 m 1678 rms 2.13 %NC 53.3 ENERGY -1.99551E+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 184665 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 582194 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 582845 m 1742 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 590913 m 1762 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207097 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226582 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 595022 m 1772 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232057 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234329 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 597919 m 1782 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 615731 m 1858 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240838 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260314 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 698641 m 1995 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299837 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305594 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 781259 m 2255 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322844 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 897380 m 2601 rms 3.32 %NC 46.7 ENERGY -1.99795E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 897540 m 2602 rms 3.32 %NC 46.7 ENERGY -1.99795E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335739 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 362658 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 363688 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 919059 m 2665 rms 3.44 %NC 46.7 ENERGY -1.99815E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 384981 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 385317 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 919294 m 2666 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 935574 m 2710 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391853 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 942987 m 2735 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392915 m 1100 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 404671 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 982946 m 2870 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 417221 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 420218 m 1201 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1198239 m 3530 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 441222 m 1275 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1216634 m 3595 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 470067 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1310480 m 3894 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 480584 m 1405 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 500853 m 1460 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1316048 m 3920 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5204 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@043.pdb:REMARK GM 43 e 559838 m 1664 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 563003 m 1678 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1329759 m 3952 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1332961 m 3962 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19250 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 582194 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 1353318 m 4031 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52275 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 582845 m 1742 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@067.pdb:REMARK GM 67 e 1438231 m 4147 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77344 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 590913 m 1762 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 595022 m 1772 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 597919 m 1782 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@068.pdb:REMARK GM 68 e 1480742 m 4256 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 615731 m 1858 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@051.pdb:REMARK GM 51 e 698641 m 1995 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85227 m 105 rms 2.46 %NC 46.7 ENERGY -1.88323E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 781259 m 2255 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@053.pdb:REMARK GM 53 e 897380 m 2601 rms 3.32 %NC 46.7 ENERGY -1.99795E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107153 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 897540 m 2602 rms 3.32 %NC 46.7 ENERGY -1.99795E+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@055.pdb:REMARK GM 55 e 919059 m 2665 rms 3.44 %NC 46.7 ENERGY -1.99815E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 919294 m 2666 rms 3.38 %NC 46.7 ENERGY -2.00089E+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@057.pdb:REMARK GM 57 e 935574 m 2710 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153678 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 942987 m 2735 rms 3.38 %NC 46.7 ENERGY -2.00089E+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@059.pdb:REMARK GM 59 e 982946 m 2870 rms 3.38 %NC 46.7 ENERGY -2.00090E+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 184665 m 430 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1198239 m 3530 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 204127 m 487 rms 2.13 %NC 60.0 ENERGY -1.91896E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 207097 m 492 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1216634 m 3595 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226582 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1310480 m 3894 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232057 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1316048 m 3920 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234329 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240838 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1329759 m 3952 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1332961 m 3962 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260314 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 1353318 m 4031 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299837 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@067.pdb:REMARK GM 67 e 1438231 m 4147 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305594 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@068.pdb:REMARK GM 68 e 1480742 m 4256 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322844 m 884 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335739 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 362658 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 363688 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 384981 m 1074 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 385317 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 391853 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 392915 m 1100 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 404671 m 1144 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 417221 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 420218 m 1201 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 441222 m 1275 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 470067 m 1360 rms 2.22 %NC 53.3 ENERGY -1.99143E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 480584 m 1405 rms 2.21 %NC 53.3 ENERGY -1.99144E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 500853 m 1460 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 559838 m 1664 rms 2.22 %NC 53.3 ENERGY -1.99145E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 563003 m 1678 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 582194 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 582845 m 1742 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 590913 m 1762 rms 2.13 %NC 53.3 ENERGY -1.99555E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 595022 m 1772 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 597919 m 1782 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 615731 m 1858 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 698641 m 1995 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 781259 m 2255 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 897380 m 2601 rms 3.32 %NC 46.7 ENERGY -1.99795E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 897540 m 2602 rms 3.32 %NC 46.7 ENERGY -1.99795E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 919059 m 2665 rms 3.44 %NC 46.7 ENERGY -1.99815E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 919294 m 2666 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 935574 m 2710 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 942987 m 2735 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 982946 m 2870 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1198239 m 3530 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1216634 m 3595 rms 3.38 %NC 46.7 ENERGY -2.00090E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1310480 m 3894 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1316048 m 3920 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1329759 m 3952 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1332961 m 3962 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 1353318 m 4031 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@067.pdb:REMARK GM 67 e 1438231 m 4147 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@068.pdb:REMARK GM 68 e 1480742 m 4256 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
