Sunday, September 22 2024 17:25:06
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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 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 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 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= 3 iseed= -12238971
MPI: node= 1 iseed= -6119485
MPI: node= 0 iseed= -3059742
indpdb= 0 pdbref= F
indpdb= 0 pdbref= F
Call Read_Bridge.
Call Read_Bridge.
ns= 0
ns= 0
indpdb= 0 pdbref= F
Call Read_Bridge.
ns= 0
MPI: node= 2 iseed= -9179228
Processor 1 0 0 ivec_start 1
ivec_end 21
Processor 3 0 0 ivec_start 1
ivec_end 21
Processor 0 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
Exitted from make_ranvar nconfr= 100
FEEDIN: NCONF= 100
UPDATING 97 97
[dell15:75227] 3 more processes have sent help message help-mpi-common-cuda.txt / dlopen failed
[dell15:75227] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
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End of minim, proc 3 time 42.10436201095581
End of minim, proc 2 time 42.10637283325195
End of minim, proc 1 time 42.11057305335999
End of cycle, master time for 29 iters 42.10637092590332
sec, Eval/s 13419.63193632503
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 99.59516191482544
End of cycle, master time for 36 iters 54.10099697113037
sec, Eval/s 13339.75417098346
End of minim, proc 1 time 99.59522008895874
End of minim, proc 2 time 99.59521293640137
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 145.1893208026886
End of minim, proc 1 time 145.2011590003967
End of minim, proc 3 time 145.2196400165558
End of cycle, master time for 28 iters 42.14167404174805
sec, Eval/s 13281.86439498127
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 172.9958148002625
End of minim, proc 2 time 173.0086019039154
End of minim, proc 1 time 173.0369961261749
End of cycle, master time for 16 iters 24.42399501800537
sec, Eval/s 13175.03544210432
UPDATING 3 4
End of RUN, master time 173.0487689971924 sec, Eval/s
13314.75521815115
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_divide_by_zero is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Warning: ieee_invalid is signaling
Warning: ieee_overflow is signaling
Warning: ieee_underflow is signaling
Warning: ieee_inexact is signaling
Bye Bye...
Emin= -200.13483
Emin= -200.13483
Emin= -200.13483
Emin= -200.13483
difference .00003 from reference emin -200.13486
difference .00003 from reference emin -200.13486
difference .00003 from reference emin -200.13486
difference .00003 from reference emin -200.13486
1l2y_csa_local_4P@001.pdb:REMARK GM 1 e 5513 m 1 rms 2.63 %NC 46.7 ENERGY -1.66323E+02
1l2y_csa_local_4P@002.pdb:REMARK GM 2 e 6239 m 2 rms 2.38 %NC 46.7 ENERGY -1.87312E+02
1l2y_csa_local_4P@003.pdb:REMARK GM 3 e 19537 m 5 rms 3.48 %NC 46.7 ENERGY -1.87711E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 65065 m 51 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 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 107128 m 186 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 134009 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149586 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153800 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161641 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162226 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 181569 m 421 rms 2.58 %NC 53.3 ENERGY -1.91066E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 181879 m 422 rms 2.91 %NC 46.7 ENERGY -1.91527E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 203143 m 492 rms 2.92 %NC 46.7 ENERGY -1.91682E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 219340 m 528 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 227261 m 555 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 235152 m 574 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 242299 m 599 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260958 m 669 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 277456 m 716 rms 2.56 %NC 46.7 ENERGY -1.91955E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 281623 m 736 rms 2.33 %NC 46.7 ENERGY -1.93068E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 290759 m 763 rms 2.85 %NC 53.3 ENERGY -1.93916E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 301443 m 791 rms 2.92 %NC 46.7 ENERGY -1.95353E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 306164 m 816 rms 3.02 %NC 46.7 ENERGY -1.95702E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 318258 m 854 rms 3.02 %NC 46.7 ENERGY -1.95703E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 324787 m 887 rms 3.02 %NC 46.7 ENERGY -1.95703E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 336862 m 914 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 351872 m 974 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 359300 m 997 rms 2.86 %NC 53.3 ENERGY -1.96742E+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@036.pdb:REMARK GM 36 e 376891 m 1060 rms 2.13 %NC 53.3 ENERGY -1.99550E+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@037.pdb:REMARK GM 37 e 392939 m 1113 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 399282 m 1140 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 65065 m 51 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 418782 m 1208 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@040.pdb:REMARK GM 40 e 458180 m 1330 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@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 534208 m 1617 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@010.pdb:REMARK GM 10 e 93504 m 136 rms 2.47 %NC 46.7 ENERGY -1.88418E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 571765 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107128 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 590968 m 1807 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@044.pdb:REMARK GM 44 e 609892 m 1867 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 671692 m 1912 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 134009 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149586 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 690217 m 1957 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153800 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 698153 m 1982 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 719529 m 2056 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161641 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162226 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 741271 m 2108 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 181569 m 421 rms 2.58 %NC 53.3 ENERGY -1.91066E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 873099 m 2484 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 181879 m 422 rms 2.91 %NC 46.7 ENERGY -1.91527E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 896927 m 2562 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 203143 m 492 rms 2.92 %NC 46.7 ENERGY -1.91682E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 900653 m 2579 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 219340 m 528 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 227261 m 555 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 921059 m 2636 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 1028509 m 2962 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 235152 m 574 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 242299 m 599 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 1050004 m 3024 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260958 m 669 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 1070665 m 3079 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 277456 m 716 rms 2.56 %NC 46.7 ENERGY -1.91955E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 1447540 m 4162 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 281623 m 736 rms 2.33 %NC 46.7 ENERGY -1.93068E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 290759 m 763 rms 2.85 %NC 53.3 ENERGY -1.93916E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 1466196 m 4207 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 301443 m 791 rms 2.92 %NC 46.7 ENERGY -1.95353E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1512623 m 4325 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 306164 m 816 rms 3.02 %NC 46.7 ENERGY -1.95702E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1515648 m 4336 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 318258 m 854 rms 3.02 %NC 46.7 ENERGY -1.95703E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1518901 m 4356 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 324787 m 887 rms 3.02 %NC 46.7 ENERGY -1.95703E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1822633 m 5149 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 336862 m 914 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1863267 m 5268 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 351872 m 974 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1882670 m 5322 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 359300 m 997 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 376891 m 1060 rms 2.13 %NC 53.3 ENERGY -1.99550E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1961915 m 5583 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 392939 m 1113 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 399282 m 1140 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 418782 m 1208 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 458180 m 1330 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 534208 m 1617 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 571765 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 590968 m 1807 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 609892 m 1867 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 671692 m 1912 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 690217 m 1957 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 698153 m 1982 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 719529 m 2056 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 741271 m 2108 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 873099 m 2484 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 896927 m 2562 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 900653 m 2579 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 921059 m 2636 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 1028509 m 2962 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 1050004 m 3024 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 1070665 m 3079 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 1447540 m 4162 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 1466196 m 4207 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1512623 m 4325 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1515648 m 4336 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1518901 m 4356 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1822633 m 5149 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1863267 m 5268 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1882670 m 5322 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1961915 m 5583 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 65065 m 51 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@006.pdb:REMARK GM 6 e 77487 m 78 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@007.pdb:REMARK GM 7 e 77615 m 79 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@009.pdb:REMARK GM 9 e 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 107128 m 186 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 134009 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149586 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153800 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161641 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162226 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 181569 m 421 rms 2.58 %NC 53.3 ENERGY -1.91066E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 181879 m 422 rms 2.91 %NC 46.7 ENERGY -1.91527E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 203143 m 492 rms 2.92 %NC 46.7 ENERGY -1.91682E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 219340 m 528 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 227261 m 555 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 235152 m 574 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 242299 m 599 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260958 m 669 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 277456 m 716 rms 2.56 %NC 46.7 ENERGY -1.91955E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 281623 m 736 rms 2.33 %NC 46.7 ENERGY -1.93068E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 290759 m 763 rms 2.85 %NC 53.3 ENERGY -1.93916E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 301443 m 791 rms 2.92 %NC 46.7 ENERGY -1.95353E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 306164 m 816 rms 3.02 %NC 46.7 ENERGY -1.95702E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 318258 m 854 rms 3.02 %NC 46.7 ENERGY -1.95703E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 324787 m 887 rms 3.02 %NC 46.7 ENERGY -1.95703E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 336862 m 914 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 351872 m 974 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 359300 m 997 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 376891 m 1060 rms 2.13 %NC 53.3 ENERGY -1.99550E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 392939 m 1113 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 399282 m 1140 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 418782 m 1208 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 458180 m 1330 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@041.pdb:REMARK GM 41 e 534208 m 1617 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 571765 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99556E+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 590968 m 1807 rms 2.13 %NC 53.3 ENERGY -1.99556E+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@044.pdb:REMARK GM 44 e 609892 m 1867 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@004.pdb:REMARK GM 4 e 52555 m 20 rms 2.40 %NC 46.7 ENERGY -1.87758E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 671692 m 1912 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 690217 m 1957 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@005.pdb:REMARK GM 5 e 65065 m 51 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 698153 m 1982 rms 3.32 %NC 46.7 ENERGY -1.99990E+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@048.pdb:REMARK GM 48 e 719529 m 2056 rms 3.32 %NC 46.7 ENERGY -1.99990E+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@049.pdb:REMARK GM 49 e 741271 m 2108 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@008.pdb:REMARK GM 8 e 80866 m 89 rms 2.46 %NC 46.7 ENERGY -1.87972E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 873099 m 2484 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 896927 m 2562 rms 3.28 %NC 46.7 ENERGY -2.00001E+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 900653 m 2579 rms 3.28 %NC 46.7 ENERGY -2.00001E+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 921059 m 2636 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@011.pdb:REMARK GM 11 e 107128 m 186 rms 2.62 %NC 46.7 ENERGY -1.88657E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 1028509 m 2962 rms 3.28 %NC 46.7 ENERGY -2.00001E+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@055.pdb:REMARK GM 55 e 1050004 m 3024 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 1070665 m 3079 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@013.pdb:REMARK GM 13 e 134009 m 259 rms 2.50 %NC 46.7 ENERGY -1.89893E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 1447540 m 4162 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@014.pdb:REMARK GM 14 e 149586 m 306 rms 2.33 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 1466196 m 4207 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@015.pdb:REMARK GM 15 e 153800 m 317 rms 2.31 %NC 46.7 ENERGY -1.90194E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1512623 m 4325 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1515648 m 4336 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@016.pdb:REMARK GM 16 e 161641 m 355 rms 2.32 %NC 46.7 ENERGY -1.90195E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1518901 m 4356 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@017.pdb:REMARK GM 17 e 162226 m 356 rms 2.58 %NC 53.3 ENERGY -1.91065E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1822633 m 5149 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@018.pdb:REMARK GM 18 e 181569 m 421 rms 2.58 %NC 53.3 ENERGY -1.91066E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1863267 m 5268 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@019.pdb:REMARK GM 19 e 181879 m 422 rms 2.91 %NC 46.7 ENERGY -1.91527E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1882670 m 5322 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@020.pdb:REMARK GM 20 e 203143 m 492 rms 2.92 %NC 46.7 ENERGY -1.91682E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1961915 m 5583 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@021.pdb:REMARK GM 21 e 219340 m 528 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@022.pdb:REMARK GM 22 e 227261 m 555 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@023.pdb:REMARK GM 23 e 235152 m 574 rms 2.13 %NC 53.3 ENERGY -1.91934E+02
1l2y_csa_local_4P@024.pdb:REMARK GM 24 e 242299 m 599 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@025.pdb:REMARK GM 25 e 260958 m 669 rms 2.13 %NC 53.3 ENERGY -1.91935E+02
1l2y_csa_local_4P@026.pdb:REMARK GM 26 e 277456 m 716 rms 2.56 %NC 46.7 ENERGY -1.91955E+02
1l2y_csa_local_4P@027.pdb:REMARK GM 27 e 281623 m 736 rms 2.33 %NC 46.7 ENERGY -1.93068E+02
1l2y_csa_local_4P@028.pdb:REMARK GM 28 e 290759 m 763 rms 2.85 %NC 53.3 ENERGY -1.93916E+02
1l2y_csa_local_4P@029.pdb:REMARK GM 29 e 301443 m 791 rms 2.92 %NC 46.7 ENERGY -1.95353E+02
1l2y_csa_local_4P@030.pdb:REMARK GM 30 e 306164 m 816 rms 3.02 %NC 46.7 ENERGY -1.95702E+02
1l2y_csa_local_4P@031.pdb:REMARK GM 31 e 318258 m 854 rms 3.02 %NC 46.7 ENERGY -1.95703E+02
1l2y_csa_local_4P@032.pdb:REMARK GM 32 e 324787 m 887 rms 3.02 %NC 46.7 ENERGY -1.95703E+02
1l2y_csa_local_4P@033.pdb:REMARK GM 33 e 336862 m 914 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@034.pdb:REMARK GM 34 e 351872 m 974 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@035.pdb:REMARK GM 35 e 359300 m 997 rms 2.86 %NC 53.3 ENERGY -1.96742E+02
1l2y_csa_local_4P@036.pdb:REMARK GM 36 e 376891 m 1060 rms 2.13 %NC 53.3 ENERGY -1.99550E+02
1l2y_csa_local_4P@037.pdb:REMARK GM 37 e 392939 m 1113 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@038.pdb:REMARK GM 38 e 399282 m 1140 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@039.pdb:REMARK GM 39 e 418782 m 1208 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@040.pdb:REMARK GM 40 e 458180 m 1330 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@041.pdb:REMARK GM 41 e 534208 m 1617 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@042.pdb:REMARK GM 42 e 571765 m 1740 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@043.pdb:REMARK GM 43 e 590968 m 1807 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@044.pdb:REMARK GM 44 e 609892 m 1867 rms 2.13 %NC 53.3 ENERGY -1.99556E+02
1l2y_csa_local_4P@045.pdb:REMARK GM 45 e 671692 m 1912 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@046.pdb:REMARK GM 46 e 690217 m 1957 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@047.pdb:REMARK GM 47 e 698153 m 1982 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@048.pdb:REMARK GM 48 e 719529 m 2056 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@049.pdb:REMARK GM 49 e 741271 m 2108 rms 3.32 %NC 46.7 ENERGY -1.99990E+02
1l2y_csa_local_4P@050.pdb:REMARK GM 50 e 873099 m 2484 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@051.pdb:REMARK GM 51 e 896927 m 2562 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@052.pdb:REMARK GM 52 e 900653 m 2579 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@053.pdb:REMARK GM 53 e 921059 m 2636 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@054.pdb:REMARK GM 54 e 1028509 m 2962 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@055.pdb:REMARK GM 55 e 1050004 m 3024 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@056.pdb:REMARK GM 56 e 1070665 m 3079 rms 3.28 %NC 46.7 ENERGY -2.00001E+02
1l2y_csa_local_4P@057.pdb:REMARK GM 57 e 1447540 m 4162 rms 3.39 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@058.pdb:REMARK GM 58 e 1466196 m 4207 rms 3.38 %NC 46.7 ENERGY -2.00134E+02
1l2y_csa_local_4P@059.pdb:REMARK GM 59 e 1512623 m 4325 rms 3.39 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@060.pdb:REMARK GM 60 e 1515648 m 4336 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@061.pdb:REMARK GM 61 e 1518901 m 4356 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@062.pdb:REMARK GM 62 e 1822633 m 5149 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@063.pdb:REMARK GM 63 e 1863267 m 5268 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@064.pdb:REMARK GM 64 e 1882670 m 5322 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
1l2y_csa_local_4P@065.pdb:REMARK GM 65 e 1961915 m 5583 rms 3.38 %NC 46.7 ENERGY -2.00135E+02
