# created by  ASDP Version 1.0 Copyright(C) 2010
# Tue May 14 15:02:27 2013


# Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign 
#		-c /data/PSVS/PSVS-v1.4-dev/results/ZR18_R3_em_bcr3/rpf_calc/input/ctrl_file 
#		-o rpf_calc 
#		-q ZR18_R3_em_bcr3.pdb.iupac 


# Summary for c.peaks
Total simulated peaks: 683 Number of peaks NOT matched in the Peak List: 220
M score = 0.32

Average shift in HX: 0.0062 Average ab-shift in HX: 0.0098(Assignment used: 231)
Average shift in X: -0.023 Average ab-shift in X: 0.079(Assignment used: 191)
Average shift in HX2: 0.0014 Average ab-shift in HX2: 0.01(Assignment used: 269)

#For peaklist c.peaks:
 Rmax: 5
Model ave Inconsistent score: 0.0911(197/2163) 
Model   1 Inconsistent score: 0.0795(172/2163) 
Model   2 Inconsistent score: 0.0925(200/2163) 
Model   3 Inconsistent score: 0.0638(138/2163) 
Model   4 Inconsistent score: 0.0707(153/2163) 
Model   5 Inconsistent score: 0.0878(190/2163) 
Model   6 Inconsistent score: 0.0564(122/2163) 
Model   7 Inconsistent score: 0.0865(187/2163) 
Model   8 Inconsistent score: 0.0777(168/2163) 
Model   9 Inconsistent score: 0.1(217/2163) 
Model  10 Inconsistent score: 0.0878(190/2163) 
Model ave  Missing interactions: 0.588 (2.26e+03/3844)
              weighted: 0.254 (2.33e+06/9.16e+06)
                    <3: 0.254 (135/531)
                   <3w: 0.185 (1.02e+06/5.48e+06)
Model   1  Missing interactions: 0.637 (2.9e+03/4555)
              weighted: 0.336 (4.41e+06/1.31e+07)
                    <3: 0.253 (135/534)
                   <3w: 0.189 (1.07e+06/5.66e+06)
Model   2  Missing interactions: 0.637 (2.85e+03/4473)
              weighted: 0.334 (4.16e+06/1.25e+07)
                    <3: 0.253 (135/533)
                   <3w: 0.19 (1.08e+06/5.67e+06)
Model   3  Missing interactions: 0.627 (2.84e+03/4522)
              weighted: 0.315 (3.99e+06/1.27e+07)
                    <3: 0.254 (135/532)
                   <3w: 0.188 (1.06e+06/5.64e+06)
Model   4  Missing interactions: 0.628 (2.9e+03/4621)
              weighted: 0.317 (3.94e+06/1.24e+07)
                    <3: 0.254 (135/532)
                   <3w: 0.191 (1.08e+06/5.66e+06)
Model   5  Missing interactions: 0.633 (2.85e+03/4496)
              weighted: 0.316 (4.02e+06/1.27e+07)
                    <3: 0.254 (135/532)
                   <3w: 0.189 (1.06e+06/5.62e+06)
Model   6  Missing interactions: 0.631 (3.01e+03/4770)
              weighted: 0.327 (4.26e+06/1.3e+07)
                    <3: 0.252 (135/535)
                   <3w: 0.181 (1e+06/5.53e+06)
Model   7  Missing interactions: 0.637 (2.97e+03/4666)
              weighted: 0.334 (4.33e+06/1.29e+07)
                    <3: 0.252 (135/536)
                   <3w: 0.189 (1.07e+06/5.69e+06)
Model   8  Missing interactions: 0.628 (2.87e+03/4576)
              weighted: 0.328 (4.24e+06/1.29e+07)
                    <3: 0.252 (135/535)
                   <3w: 0.185 (1.05e+06/5.66e+06)
Model   9  Missing interactions: 0.645 (2.92e+03/4533)
              weighted: 0.343 (4.35e+06/1.27e+07)
                    <3: 0.253 (135/534)
                   <3w: 0.188 (1.05e+06/5.57e+06)
Model  10  Missing interactions: 0.62 (2.67e+03/4305)
              weighted: 0.323 (4.06e+06/1.25e+07)
                    <3: 0.255 (135/529)
                   <3w: 0.191 (1.09e+06/5.71e+06)

Model ave
 Recall: 0.909
 Precision: 
       all: 0.412  allw: 0.746
        <3: 0.746  <3w: 0.815

 F-measure:(Recall,Precision)  0.567
 F-measure:(Recall,PrecisionW) 0.819

 F-measure:(0,PrecisionIdeal)  0.854
 F-measure:(0,PrecisionIdealW) 0.898

Model 1
 Recall: 0.92
 Precision: 
       all: 0.363  allw: 0.664
        <3: 0.747  <3w: 0.811

 F-measure:(Recall,Precision)  0.521
 F-measure:(Recall,PrecisionW) 0.772

 F-measure:(0,PrecisionIdeal)  0.855
 F-measure:(0,PrecisionIdealW) 0.896

Model 2
 Recall: 0.908
 Precision: 
       all: 0.363  allw: 0.666
        <3: 0.747  <3w: 0.81

 F-measure:(Recall,Precision)  0.519
 F-measure:(Recall,PrecisionW) 0.768

 F-measure:(0,PrecisionIdeal)  0.855
 F-measure:(0,PrecisionIdealW) 0.895

Model 3
 Recall: 0.936
 Precision: 
       all: 0.373  allw: 0.685
        <3: 0.746  <3w: 0.812

 F-measure:(Recall,Precision)  0.533
 F-measure:(Recall,PrecisionW) 0.791

 F-measure:(0,PrecisionIdeal)  0.855
 F-measure:(0,PrecisionIdealW) 0.896

Model 4
 Recall: 0.929
 Precision: 
       all: 0.372  allw: 0.683
        <3: 0.746  <3w: 0.809

 F-measure:(Recall,Precision)  0.531
 F-measure:(Recall,PrecisionW) 0.787

 F-measure:(0,PrecisionIdeal)  0.855
 F-measure:(0,PrecisionIdealW) 0.894

Model 5
 Recall: 0.912
 Precision: 
       all: 0.367  allw: 0.684
        <3: 0.746  <3w: 0.811

 F-measure:(Recall,Precision)  0.523
 F-measure:(Recall,PrecisionW) 0.782

 F-measure:(0,PrecisionIdeal)  0.855
 F-measure:(0,PrecisionIdealW) 0.895

Model 6
 Recall: 0.944
 Precision: 
       all: 0.369  allw: 0.673
        <3: 0.748  <3w: 0.819

 F-measure:(Recall,Precision)  0.531
 F-measure:(Recall,PrecisionW) 0.785

 F-measure:(0,PrecisionIdeal)  0.856
 F-measure:(0,PrecisionIdealW) 0.9

Model 7
 Recall: 0.914
 Precision: 
       all: 0.363  allw: 0.666
        <3: 0.748  <3w: 0.811

 F-measure:(Recall,Precision)  0.519
 F-measure:(Recall,PrecisionW) 0.77

 F-measure:(0,PrecisionIdeal)  0.856
 F-measure:(0,PrecisionIdealW) 0.896

Model 8
 Recall: 0.922
 Precision: 
       all: 0.372  allw: 0.672
        <3: 0.748  <3w: 0.815

 F-measure:(Recall,Precision)  0.53
 F-measure:(Recall,PrecisionW) 0.777

 F-measure:(0,PrecisionIdeal)  0.856
 F-measure:(0,PrecisionIdealW) 0.898

Model 9
 Recall: 0.9
 Precision: 
       all: 0.355  allw: 0.657
        <3: 0.747  <3w: 0.812

 F-measure:(Recall,Precision)  0.51
 F-measure:(Recall,PrecisionW) 0.759

 F-measure:(0,PrecisionIdeal)  0.855
 F-measure:(0,PrecisionIdealW) 0.896

Model 10
 Recall: 0.912
 Precision: 
       all: 0.38  allw: 0.677
        <3: 0.745  <3w: 0.809

 F-measure:(Recall,Precision)  0.536
 F-measure:(Recall,PrecisionW) 0.777

 F-measure:(0,PrecisionIdeal)  0.854
 F-measure:(0,PrecisionIdealW) 0.895

For freely-rotating-chain model:
Model ave Inconsistent score: 0.434(938/2163) 
Model ave  Missing interactions: 0.521 (874/1677)
              weighted: 0.317 (4.22e+05/1.33e+06)
                    <3: 0.261 (138/529)
                   <3w: 0.249 (2.43e+05/9.75e+05)

 Recall: 0.566
 Precision: 
       all: 0.479  allw: 0.683

 F-measure:(RecallFree,PrecisionFree)  0.519
 F-measure:(ReallFree,PrecisionFreeW) 0.619

# Summary for n.peaks
Total simulated peaks: 117 Number of peaks NOT matched in the Peak List: 4
M score = 0.034

Average shift in HX: -0.0058 Average ab-shift in HX: 0.0061(Assignment used: 92)
Average shift in X: -0.018 Average ab-shift in X: 0.031(Assignment used: 87)
Average shift in HX2: -0.0062 Average ab-shift in HX2: 0.0099(Assignment used: 107)

#For peaklist n.peaks:
 Rmax: 5
Model ave Inconsistent score: 0.15(156/1039) 
Model   1 Inconsistent score: 0.135(140/1039) 
Model   2 Inconsistent score: 0.138(143/1039) 
Model   3 Inconsistent score: 0.128(133/1039) 
Model   4 Inconsistent score: 0.14(145/1039) 
Model   5 Inconsistent score: 0.13(135/1039) 
Model   6 Inconsistent score: 0.116(121/1039) 
Model   7 Inconsistent score: 0.147(153/1039) 
Model   8 Inconsistent score: 0.14(145/1039) 
Model   9 Inconsistent score: 0.15(156/1039) 
Model  10 Inconsistent score: 0.131(136/1039) 
Model ave  Missing interactions: 0.363 (451/1244)
              weighted: 0.0853 (2.55e+05/2.99e+06)
                    <3: 0.0153 (2/131)
                   <3w: 0.00319 (2.33e+03/7.3e+05)
Model   1  Missing interactions: 0.396 (548/1383)
              weighted: 0.138 (5.64e+05/4.08e+06)
                    <3: 0.00746 (1/134)
                   <3w: 0.00294 (2.26e+03/7.69e+05)
Model   2  Missing interactions: 0.397 (546/1377)
              weighted: 0.128 (4.95e+05/3.88e+06)
                    <3: 0.00752 (1/133)
                   <3w: 0.00285 (2.26e+03/7.95e+05)
Model   3  Missing interactions: 0.389 (539/1384)
              weighted: 0.091 (3.63e+05/3.99e+06)
                    <3: 0.00758 (1/132)
                   <3w: 0.00296 (2.26e+03/7.64e+05)
Model   4  Missing interactions: 0.396 (545/1375)
              weighted: 0.121 (4.96e+05/4.09e+06)
                    <3: 0.00758 (1/132)
                   <3w: 0.00298 (2.26e+03/7.58e+05)
Model   5  Missing interactions: 0.388 (536/1380)
              weighted: 0.106 (4.34e+05/4.1e+06)
                    <3: 0.00758 (1/132)
                   <3w: 0.00279 (2.26e+03/8.09e+05)
Model   6  Missing interactions: 0.406 (575/1416)
              weighted: 0.129 (5.14e+05/3.98e+06)
                    <3: 0.0148 (2/135)
                   <3w: 0.00319 (2.33e+03/7.29e+05)
Model   7  Missing interactions: 0.4 (566/1414)
              weighted: 0.134 (5.4e+05/4.03e+06)
                    <3: 0.0147 (2/136)
                   <3w: 0.00303 (2.33e+03/7.68e+05)
Model   8  Missing interactions: 0.401 (560/1396)
              weighted: 0.114 (4.66e+05/4.08e+06)
                    <3: 0.00741 (1/135)
                   <3w: 0.00302 (2.26e+03/7.49e+05)
Model   9  Missing interactions: 0.407 (566/1389)
              weighted: 0.112 (4.44e+05/3.97e+06)
                    <3: 0.00746 (1/134)
                   <3w: 0.00286 (2.26e+03/7.9e+05)
Model  10  Missing interactions: 0.399 (549/1375)
              weighted: 0.125 (5.28e+05/4.23e+06)
                    <3: 0.00775 (1/129)
                   <3w: 0.00299 (2.26e+03/7.55e+05)

Model ave
 Recall: 0.85
 Precision: 
       all: 0.637  allw: 0.915
        <3: 0.985  <3w: 0.997

 F-measure:(Recall,Precision)  0.728
 F-measure:(Recall,PrecisionW) 0.881

 F-measure:(0,PrecisionIdeal)  0.992
 F-measure:(0,PrecisionIdealW) 0.998

Model 1
 Recall: 0.865
 Precision: 
       all: 0.604  allw: 0.862
        <3: 0.993  <3w: 0.997

 F-measure:(Recall,Precision)  0.711
 F-measure:(Recall,PrecisionW) 0.864

 F-measure:(0,PrecisionIdeal)  0.996
 F-measure:(0,PrecisionIdealW) 0.999

Model 2
 Recall: 0.862
 Precision: 
       all: 0.603  allw: 0.872
        <3: 0.992  <3w: 0.997

 F-measure:(Recall,Precision)  0.71
 F-measure:(Recall,PrecisionW) 0.867

 F-measure:(0,PrecisionIdeal)  0.996
 F-measure:(0,PrecisionIdealW) 0.999

Model 3
 Recall: 0.872
 Precision: 
       all: 0.611  allw: 0.909
        <3: 0.992  <3w: 0.997

 F-measure:(Recall,Precision)  0.718
 F-measure:(Recall,PrecisionW) 0.89

 F-measure:(0,PrecisionIdeal)  0.996
 F-measure:(0,PrecisionIdealW) 0.999

Model 4
 Recall: 0.86
 Precision: 
       all: 0.604  allw: 0.879
        <3: 0.992  <3w: 0.997

 F-measure:(Recall,Precision)  0.71
 F-measure:(Recall,PrecisionW) 0.869

 F-measure:(0,PrecisionIdeal)  0.996
 F-measure:(0,PrecisionIdealW) 0.999

Model 5
 Recall: 0.87
 Precision: 
       all: 0.612  allw: 0.894
        <3: 0.992  <3w: 0.997

 F-measure:(Recall,Precision)  0.718
 F-measure:(Recall,PrecisionW) 0.882

 F-measure:(0,PrecisionIdeal)  0.996
 F-measure:(0,PrecisionIdealW) 0.999

Model 6
 Recall: 0.884
 Precision: 
       all: 0.594  allw: 0.871
        <3: 0.985  <3w: 0.997

 F-measure:(Recall,Precision)  0.71
 F-measure:(Recall,PrecisionW) 0.877

 F-measure:(0,PrecisionIdeal)  0.993
 F-measure:(0,PrecisionIdealW) 0.998

Model 7
 Recall: 0.853
 Precision: 
       all: 0.6  allw: 0.866
        <3: 0.985  <3w: 0.997

 F-measure:(Recall,Precision)  0.704
 F-measure:(Recall,PrecisionW) 0.859

 F-measure:(0,PrecisionIdeal)  0.993
 F-measure:(0,PrecisionIdealW) 0.998

Model 8
 Recall: 0.86
 Precision: 
       all: 0.599  allw: 0.886
        <3: 0.993  <3w: 0.997

 F-measure:(Recall,Precision)  0.706
 F-measure:(Recall,PrecisionW) 0.873

 F-measure:(0,PrecisionIdeal)  0.996
 F-measure:(0,PrecisionIdealW) 0.998

Model 9
 Recall: 0.85
 Precision: 
       all: 0.593  allw: 0.888
        <3: 0.993  <3w: 0.997

 F-measure:(Recall,Precision)  0.698
 F-measure:(Recall,PrecisionW) 0.869

 F-measure:(0,PrecisionIdeal)  0.996
 F-measure:(0,PrecisionIdealW) 0.999

Model 10
 Recall: 0.869
 Precision: 
       all: 0.601  allw: 0.875
        <3: 0.992  <3w: 0.997

 F-measure:(Recall,Precision)  0.71
 F-measure:(Recall,PrecisionW) 0.872

 F-measure:(0,PrecisionIdeal)  0.996
 F-measure:(0,PrecisionIdealW) 0.999

For freely-rotating-chain model:
Model ave Inconsistent score: 0.439(456/1039) 
Model ave  Missing interactions: 0.25 (172/687)
              weighted: 0.105 (4.13e+04/3.92e+05)
                    <3: 0.0236 (3/127)
                   <3w: 0.0103 (2.17e+03/2.1e+05)

 Recall: 0.561
 Precision: 
       all: 0.75  allw: 0.895

 F-measure:(RecallFree,PrecisionFree)  0.642
 F-measure:(ReallFree,PrecisionFreeW) 0.69


 Final M-score 0.28 224/800

Model ave

 Final Recall-score for input query structures: 0.89
 Final Precision-score for input query structures: 0.787

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.836

 Final Recall-score for freely-rotating-chain model: 0.565
 Final Precision-score for freely-rotating-chain model: 0.731

 Summary:
 F-score of input query structures:      0.835
 F-score of ideal true structures:       0.911
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.723

Model 1

 Final Recall-score for input query structures: 0.903
 Final Precision-score for input query structures: 0.711

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.834

 Final Recall-score for freely-rotating-chain model: 0.565
 Final Precision-score for freely-rotating-chain model: 0.731

 Summary:
 F-score of input query structures:      0.795
 F-score of ideal true structures:       0.909
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.581

Model 2

 Final Recall-score for input query structures: 0.893
 Final Precision-score for input query structures: 0.715

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.833

 Final Recall-score for freely-rotating-chain model: 0.565
 Final Precision-score for freely-rotating-chain model: 0.731

 Summary:
 F-score of input query structures:      0.794
 F-score of ideal true structures:       0.909
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.577

Model 3

 Final Recall-score for input query structures: 0.915
 Final Precision-score for input query structures: 0.739

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.834

 Final Recall-score for freely-rotating-chain model: 0.565
 Final Precision-score for freely-rotating-chain model: 0.731

 Summary:
 F-score of input query structures:      0.818
 F-score of ideal true structures:       0.91
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.663

Model 4

 Final Recall-score for input query structures: 0.907
 Final Precision-score for input query structures: 0.731

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.831

 Final Recall-score for freely-rotating-chain model: 0.565
 Final Precision-score for freely-rotating-chain model: 0.731

 Summary:
 F-score of input query structures:      0.81
 F-score of ideal true structures:       0.908
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.638

Model 5

 Final Recall-score for input query structures: 0.899
 Final Precision-score for input query structures: 0.735

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.834

 Final Recall-score for freely-rotating-chain model: 0.565
 Final Precision-score for freely-rotating-chain model: 0.731

 Summary:
 F-score of input query structures:      0.809
 F-score of ideal true structures:       0.91
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.63

Model 6

 Final Recall-score for input query structures: 0.924
 Final Precision-score for input query structures: 0.719

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.839

 Final Recall-score for freely-rotating-chain model: 0.565
 Final Precision-score for freely-rotating-chain model: 0.731

 Summary:
 F-score of input query structures:      0.809
 F-score of ideal true structures:       0.913
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.623

Model 7

 Final Recall-score for input query structures: 0.894
 Final Precision-score for input query structures: 0.713

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.833

 Final Recall-score for freely-rotating-chain model: 0.565
 Final Precision-score for freely-rotating-chain model: 0.731

 Summary:
 F-score of input query structures:      0.793
 F-score of ideal true structures:       0.909
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.574

Model 8

 Final Recall-score for input query structures: 0.902
 Final Precision-score for input query structures: 0.723

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.836

 Final Recall-score for freely-rotating-chain model: 0.565
 Final Precision-score for freely-rotating-chain model: 0.731

 Summary:
 F-score of input query structures:      0.803
 F-score of ideal true structures:       0.911
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.606

Model 9

 Final Recall-score for input query structures: 0.884
 Final Precision-score for input query structures: 0.712

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.835

 Final Recall-score for freely-rotating-chain model: 0.565
 Final Precision-score for freely-rotating-chain model: 0.731

 Summary:
 F-score of input query structures:      0.789
 F-score of ideal true structures:       0.91
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.557

Model 10

 Final Recall-score for input query structures: 0.898
 Final Precision-score for input query structures: 0.727

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.831

 Final Recall-score for freely-rotating-chain model: 0.565
 Final Precision-score for freely-rotating-chain model: 0.731

 Summary:
 F-score of input query structures:      0.803
 F-score of ideal true structures:       0.908
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.613

Statistics: 
=========== 

NOESY_Assign:
      User CPU Time:       15.3 sec.
      Syst CPU Time:        0.4 sec.
Other Processes:
      User CPU Time:        0.3 sec.
      Syst CPU Time:       0.02 sec.

Total Elapsed Time:       16.1 sec.