Thursday, September 19 2024 20:27:47
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CTEST_FULL_OUTPUT
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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
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 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 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
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= 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
[dell15:47626] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:47626] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
UPDATING 97 97
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End of minim, proc 1 time 58.09955406188965
End of minim, proc 3 time 58.10724806785583
End of cycle, master time for 40 iters 58.11486721038818
sec, Eval/s 13365.16862695610
End of minim, proc 2 time 58.12167310714722
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 96.21084809303284
End of minim, proc 3 time 96.21087598800659
End of cycle, master time for 23 iters 34.70148396492004
sec, Eval/s 13369.16889401588
End of minim, proc 2 time 96.22377490997314
UPDATING 3 4
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
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End of minim, proc 3 time 131.4122791290283
End of minim, proc 2 time 131.4189178943634
End of minim, proc 1 time 131.4279429912567
End of cycle, master time for 21 iters 31.71921205520630
sec, Eval/s 13358.18176260319
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 172.4884800910950
End of minim, proc 3 time 172.4892120361328
End of minim, proc 2 time 172.5026381015778
End of cycle, master time for 25 iters 37.67002892494202
sec, Eval/s 13317.05906038861
UPDATING 3 4
End of RUN, master time 172.5120010375977 sec, Eval/s
13343.18184332189
CG processor 2 is finishing work.
CG processor 3 is finishing work.
CG processor 1 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= -200.13481
Emin= -200.13481
Emin= -200.13481
Emin= -200.13481
difference .00005 from reference emin -200.13486
difference .00005 from reference emin -200.13486
difference .00005 from reference emin -200.13486
difference .00005 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5566 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 64706 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 85425 m 106 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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153904 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161523 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 208165 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234361 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299792 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305549 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322300 m 882 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335525 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 355478 m 982 rms 2.21 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 362634 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363604 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 385012 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 385338 m 1076 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 391690 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 392388 m 1099 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 404796 m 1145 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 417192 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 419805 m 1199 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 459784 m 1342 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 461834 m 1350 rms 2.13 %NC 53.3 ENERGY -1.99397E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 491096 m 1463 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 496975 m 1487 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 539804 m 1636 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 543396 m 1648 rms 3.28 %NC 46.7 ENERGY -1.99833E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 573563 m 1761 rms 3.28 %NC 46.7 ENERGY -1.99833E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 592350 m 1841 rms 3.28 %NC 46.7 ENERGY -1.99834E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 610077 m 1903 rms 3.28 %NC 46.7 ENERGY -1.99834E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 616222 m 1927 rms 3.28 %NC 46.7 ENERGY -1.99886E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 634079 m 1987 rms 3.28 %NC 46.7 ENERGY -1.99886E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 649376 m 2035 rms 3.28 %NC 46.7 ENERGY -1.99886E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 687993 m 2196 rms 3.27 %NC 46.7 ENERGY -2.00000E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 708651 m 2275 rms 3.27 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 715945 m 2300 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 722922 m 2325 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 738559 m 2372 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 744135 m 2393 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 763664 m 2461 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 782911 m 2527 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 821563 m 2641 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 888864 m 2703 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5566 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 930427 m 2809 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 959445 m 2880 rms 3.38 %NC 46.7 ENERGY -2.00133E+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@064.pdb:REMARK GM 64 e 971175 m 2917 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64706 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 990777 m 2964 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 1009372 m 3015 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@007.pdb:REMARK GM 7 e 77615 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@067.pdb:REMARK GM 67 e 1027379 m 3066 rms 3.38 %NC 46.7 ENERGY -2.00135E+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@068.pdb:REMARK GM 68 e 1047653 m 3119 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85425 m 106 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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153904 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161523 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 208165 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234361 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299792 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305549 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322300 m 882 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335525 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 355478 m 982 rms 2.21 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 362634 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363604 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 385012 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 385338 m 1076 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 391690 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 392388 m 1099 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 404796 m 1145 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 417192 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 419805 m 1199 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 459784 m 1342 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 461834 m 1350 rms 2.13 %NC 53.3 ENERGY -1.99397E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 491096 m 1463 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 496975 m 1487 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 539804 m 1636 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 543396 m 1648 rms 3.28 %NC 46.7 ENERGY -1.99833E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 573563 m 1761 rms 3.28 %NC 46.7 ENERGY -1.99833E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 592350 m 1841 rms 3.28 %NC 46.7 ENERGY -1.99834E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 610077 m 1903 rms 3.28 %NC 46.7 ENERGY -1.99834E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 616222 m 1927 rms 3.28 %NC 46.7 ENERGY -1.99886E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 634079 m 1987 rms 3.28 %NC 46.7 ENERGY -1.99886E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 649376 m 2035 rms 3.28 %NC 46.7 ENERGY -1.99886E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 687993 m 2196 rms 3.27 %NC 46.7 ENERGY -2.00000E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 708651 m 2275 rms 3.27 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 715945 m 2300 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 722922 m 2325 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 738559 m 2372 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 744135 m 2393 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 763664 m 2461 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 782911 m 2527 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 821563 m 2641 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 888864 m 2703 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 930427 m 2809 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5566 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 959445 m 2880 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 971175 m 2917 rms 3.39 %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@065.pdb:REMARK GM 65 e 990777 m 2964 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@066.pdb:REMARK GM 66 e 1009372 m 3015 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@067.pdb:REMARK GM 67 e 1027379 m 3066 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64706 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@068.pdb:REMARK GM 68 e 1047653 m 3119 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@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 85425 m 106 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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153904 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161523 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 208165 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234361 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5566 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+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@026.pdb:REMARK GM 26 e 299792 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+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@027.pdb:REMARK GM 27 e 305549 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 64706 m 50 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322300 m 882 rms 2.96 %NC 46.7 ENERGY -1.91940E+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@029.pdb:REMARK GM 29 e 335525 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+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@030.pdb:REMARK GM 30 e 355478 m 982 rms 2.21 %NC 53.3 ENERGY -1.92180E+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@031.pdb:REMARK GM 31 e 362634 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363604 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 85425 m 106 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@033.pdb:REMARK GM 33 e 385012 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+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@034.pdb:REMARK GM 34 e 385338 m 1076 rms 2.92 %NC 46.7 ENERGY -1.92727E+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 133903 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 391690 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 392388 m 1099 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149192 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 404796 m 1145 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153904 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 417192 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161523 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@039.pdb:REMARK GM 39 e 419805 m 1199 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 459784 m 1342 rms 2.55 %NC 46.7 ENERGY -1.99072E+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@041.pdb:REMARK GM 41 e 461834 m 1350 rms 2.13 %NC 53.3 ENERGY -1.99397E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 208165 m 494 rms 2.13 %NC 60.0 ENERGY -1.91901E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 491096 m 1463 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 226614 m 562 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 496975 m 1487 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 232089 m 575 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 539804 m 1636 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 234361 m 582 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 543396 m 1648 rms 3.28 %NC 46.7 ENERGY -1.99833E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 240870 m 608 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 573563 m 1761 rms 3.28 %NC 46.7 ENERGY -1.99833E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260346 m 678 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 592350 m 1841 rms 3.28 %NC 46.7 ENERGY -1.99834E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 299792 m 808 rms 2.13 %NC 60.0 ENERGY -1.91902E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 610077 m 1903 rms 3.28 %NC 46.7 ENERGY -1.99834E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 305549 m 824 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 616222 m 1927 rms 3.28 %NC 46.7 ENERGY -1.99886E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 322300 m 882 rms 2.96 %NC 46.7 ENERGY -1.91940E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 634079 m 1987 rms 3.28 %NC 46.7 ENERGY -1.99886E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 335525 m 923 rms 2.22 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 649376 m 2035 rms 3.28 %NC 46.7 ENERGY -1.99886E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 355478 m 982 rms 2.21 %NC 53.3 ENERGY -1.92180E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 687993 m 2196 rms 3.27 %NC 46.7 ENERGY -2.00000E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 362634 m 1000 rms 2.22 %NC 53.3 ENERGY -1.92181E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 708651 m 2275 rms 3.27 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 363604 m 1006 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 385012 m 1075 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 715945 m 2300 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 722922 m 2325 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 385338 m 1076 rms 2.92 %NC 46.7 ENERGY -1.92727E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 391690 m 1096 rms 2.80 %NC 53.3 ENERGY -1.93239E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 738559 m 2372 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 744135 m 2393 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 392388 m 1099 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 404796 m 1145 rms 2.55 %NC 46.7 ENERGY -1.99071E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 763664 m 2461 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 417192 m 1189 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 782911 m 2527 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 419805 m 1199 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 821563 m 2641 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 459784 m 1342 rms 2.55 %NC 46.7 ENERGY -1.99072E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 888864 m 2703 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 461834 m 1350 rms 2.13 %NC 53.3 ENERGY -1.99397E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 930427 m 2809 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 491096 m 1463 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 959445 m 2880 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 496975 m 1487 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 971175 m 2917 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 539804 m 1636 rms 2.13 %NC 53.3 ENERGY -1.99398E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 990777 m 2964 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 543396 m 1648 rms 3.28 %NC 46.7 ENERGY -1.99833E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 1009372 m 3015 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 573563 m 1761 rms 3.28 %NC 46.7 ENERGY -1.99833E+02
1l2y_csa_local_4P@067.pdb:REMARK GM 67 e 1027379 m 3066 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 592350 m 1841 rms 3.28 %NC 46.7 ENERGY -1.99834E+02
1l2y_csa_local_4P@068.pdb:REMARK GM 68 e 1047653 m 3119 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 610077 m 1903 rms 3.28 %NC 46.7 ENERGY -1.99834E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 616222 m 1927 rms 3.28 %NC 46.7 ENERGY -1.99886E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 634079 m 1987 rms 3.28 %NC 46.7 ENERGY -1.99886E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 649376 m 2035 rms 3.28 %NC 46.7 ENERGY -1.99886E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 687993 m 2196 rms 3.27 %NC 46.7 ENERGY -2.00000E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 708651 m 2275 rms 3.27 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 715945 m 2300 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 722922 m 2325 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 738559 m 2372 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 744135 m 2393 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 763664 m 2461 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 782911 m 2527 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 821563 m 2641 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 888864 m 2703 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 930427 m 2809 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 959445 m 2880 rms 3.38 %NC 46.7 ENERGY -2.00133E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 971175 m 2917 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 990777 m 2964 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@066.pdb:REMARK GM 66 e 1009372 m 3015 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@067.pdb:REMARK GM 67 e 1027379 m 3066 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@068.pdb:REMARK GM 68 e 1047653 m 3119 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
