Tuesday, September 24 2024 06:30:48
UNRES
164.29s
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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
size of CG_COMM 4 size of FG_COMM 1 rank in FG_COMM1
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
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
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
[dell15:134456] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:134456] 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 60.84496188163757
End of minim, proc 1 time 60.87473106384277
End of cycle, master time for 42 iters 60.88160610198975
sec, Eval/s 13389.92270726835
End of minim, proc 2 time 60.88871288299561
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 100.1635808944702
End of minim, proc 2 time 100.1717059612274
End of minim, proc 3 time 100.1794910430908
End of cycle, master time for 27 iters 36.29188394546509
sec, Eval/s 15081.47113063810
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 132.9859738349915
End of minim, proc 3 time 132.9859900474548
End of cycle, master time for 22 iters 29.77680706977844
sec, Eval/s 15090.70461943734
UPDATING 3 4
End of minim, proc 2 time 133.0148220062256
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 160.5042719841003
End of minim, proc 1 time 160.5072798728943
End of cycle, master time for 18 iters 24.48015999794006
sec, Eval/s 15121.30639796263
End of minim, proc 2 time 160.5077478885651
UPDATING 3 4
End of RUN, master time 160.5099480152130 sec, Eval/s
14440.90555546321
CG processor 0 is finishing work.
CG processor 2 is finishing work.
CG processor 3 is finishing work.
CG processor 1 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 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 77487 m 78 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 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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153904 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 184673 m 430 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 209634 m 499 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 235428 m 588 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 241230 m 609 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 255760 m 655 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 262752 m 688 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 270959 m 717 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 277729 m 742 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 316180 m 882 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 368236 m 1060 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 393846 m 1147 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 430712 m 1277 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 456756 m 1363 rms 3.28 %NC 46.7 ENERGY -1.99800E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 482970 m 1451 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 486705 m 1461 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 490655 m 1475 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 527906 m 1609 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 531981 m 1630 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 542626 m 1660 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 551757 m 1693 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 589398 m 1833 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 699842 m 2257 rms 3.38 %NC 46.7 ENERGY -2.00088E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 721422 m 2330 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 738692 m 2392 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 744269 m 2417 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 753222 m 2441 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 762048 m 2465 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 781731 m 2520 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 800397 m 2580 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 820032 m 2639 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 840208 m 2706 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 859746 m 2771 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 77487 m 78 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 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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153904 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 184673 m 430 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 209634 m 499 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 235428 m 588 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 241230 m 609 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 255760 m 655 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 262752 m 688 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 270959 m 717 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 277729 m 742 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 316180 m 882 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 368236 m 1060 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 393846 m 1147 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 430712 m 1277 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 456756 m 1363 rms 3.28 %NC 46.7 ENERGY -1.99800E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 482970 m 1451 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 486705 m 1461 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 490655 m 1475 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 527906 m 1609 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 531981 m 1630 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 542626 m 1660 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 551757 m 1693 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 589398 m 1833 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 699842 m 2257 rms 3.38 %NC 46.7 ENERGY -2.00088E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 721422 m 2330 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 738692 m 2392 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 744269 m 2417 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 753222 m 2441 rms 3.38 %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@046.pdb:REMARK GM 46 e 762048 m 2465 rms 3.38 %NC 46.7 ENERGY -2.00135E+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@047.pdb:REMARK GM 47 e 781731 m 2520 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 800397 m 2580 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@005.pdb:REMARK GM 5 e 64906 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 820032 m 2639 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 840208 m 2706 rms 3.38 %NC 46.7 ENERGY -2.00135E+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@051.pdb:REMARK GM 51 e 859746 m 2771 rms 3.38 %NC 46.7 ENERGY -2.00135E+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 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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153904 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 184673 m 430 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 209634 m 499 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 235428 m 588 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 241230 m 609 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 255760 m 655 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 262752 m 688 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 270959 m 717 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 277729 m 742 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 316180 m 882 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 368236 m 1060 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 393846 m 1147 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 430712 m 1277 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 456756 m 1363 rms 3.28 %NC 46.7 ENERGY -1.99800E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 482970 m 1451 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 486705 m 1461 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 490655 m 1475 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 527906 m 1609 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 531981 m 1630 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 542626 m 1660 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 551757 m 1693 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 589398 m 1833 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 699842 m 2257 rms 3.38 %NC 46.7 ENERGY -2.00088E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 721422 m 2330 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 738692 m 2392 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 744269 m 2417 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 753222 m 2441 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 762048 m 2465 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 781731 m 2520 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 800397 m 2580 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 820032 m 2639 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 840208 m 2706 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 859746 m 2771 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 77487 m 78 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 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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 149435 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 153904 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 184673 m 430 rms 2.52 %NC 53.3 ENERGY -1.91122E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 184945 m 431 rms 2.56 %NC 46.7 ENERGY -1.91440E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 209634 m 499 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 235428 m 588 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 241230 m 609 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 255760 m 655 rms 2.13 %NC 53.3 ENERGY -1.99551E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 262752 m 688 rms 2.13 %NC 53.3 ENERGY -1.99553E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 270959 m 717 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 277729 m 742 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 316180 m 882 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 368236 m 1060 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 393846 m 1147 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 430712 m 1277 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 456756 m 1363 rms 3.28 %NC 46.7 ENERGY -1.99800E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 482970 m 1451 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 486705 m 1461 rms 3.29 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 490655 m 1475 rms 3.28 %NC 46.7 ENERGY -1.99801E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 527906 m 1609 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 531981 m 1630 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 542626 m 1660 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 551757 m 1693 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 589398 m 1833 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 699842 m 2257 rms 3.38 %NC 46.7 ENERGY -2.00088E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 721422 m 2330 rms 3.38 %NC 46.7 ENERGY -2.00089E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 738692 m 2392 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 744269 m 2417 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 753222 m 2441 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 762048 m 2465 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 781731 m 2520 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 800397 m 2580 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 820032 m 2639 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 840208 m 2706 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 859746 m 2771 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
