# created by  ASDP Version 1.0 Copyright(C) 2010
# Tue May 14 15:10:05 2013


# Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign 
#		-c /data/PSVS/PSVS-v1.4-dev/results/ZR18_R3Cons_em_bcr3/rpf_calc/input/ctrl_file 
#		-o rpf_calc 
#		-q ZR18_R3Cons_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: 0.0532(115/2163) 
Model   1 Inconsistent score: 0.0541(117/2163) 
Model   2 Inconsistent score: 0.0546(118/2163) 
Model   3 Inconsistent score: 0.0541(117/2163) 
Model   4 Inconsistent score: 0.055(119/2163) 
Model   5 Inconsistent score: 0.0573(124/2163) 
Model   6 Inconsistent score: 0.0522(113/2163) 
Model   7 Inconsistent score: 0.0564(122/2163) 
Model   8 Inconsistent score: 0.0578(125/2163) 
Model   9 Inconsistent score: 0.0573(124/2163) 
Model  10 Inconsistent score: 0.0546(118/2163) 
Model ave  Missing interactions: 0.6 (2.51e+03/4184)
              weighted: 0.26 (2.67e+06/1.02e+07)
                    <3: 0.254 (135/531)
                   <3w: 0.182 (1.01e+06/5.53e+06)
Model   1  Missing interactions: 0.618 (2.74e+03/4438)
              weighted: 0.308 (3.86e+06/1.25e+07)
                    <3: 0.253 (135/533)
                   <3w: 0.189 (1.08e+06/5.7e+06)
Model   2  Missing interactions: 0.619 (2.76e+03/4464)
              weighted: 0.32 (4.11e+06/1.28e+07)
                    <3: 0.253 (135/534)
                   <3w: 0.19 (1.07e+06/5.66e+06)
Model   3  Missing interactions: 0.622 (2.84e+03/4569)
              weighted: 0.312 (3.99e+06/1.28e+07)
                    <3: 0.254 (135/532)
                   <3w: 0.178 (1e+06/5.62e+06)
Model   4  Missing interactions: 0.611 (2.67e+03/4373)
              weighted: 0.298 (3.76e+06/1.26e+07)
                    <3: 0.254 (135/532)
                   <3w: 0.191 (1.07e+06/5.62e+06)
Model   5  Missing interactions: 0.62 (2.76e+03/4456)
              weighted: 0.309 (3.98e+06/1.29e+07)
                    <3: 0.255 (135/530)
                   <3w: 0.19 (1.08e+06/5.68e+06)
Model   6  Missing interactions: 0.616 (2.73e+03/4428)
              weighted: 0.307 (3.9e+06/1.27e+07)
                    <3: 0.254 (135/532)
                   <3w: 0.184 (1.06e+06/5.76e+06)
Model   7  Missing interactions: 0.618 (2.74e+03/4440)
              weighted: 0.287 (3.62e+06/1.26e+07)
                    <3: 0.253 (135/534)
                   <3w: 0.179 (1e+06/5.6e+06)
Model   8  Missing interactions: 0.615 (2.67e+03/4346)
              weighted: 0.302 (3.75e+06/1.24e+07)
                    <3: 0.254 (135/531)
                   <3w: 0.194 (1.11e+06/5.69e+06)
Model   9  Missing interactions: 0.617 (2.75e+03/4462)
              weighted: 0.304 (3.84e+06/1.27e+07)
                    <3: 0.254 (135/532)
                   <3w: 0.192 (1.1e+06/5.73e+06)
Model  10  Missing interactions: 0.617 (2.72e+03/4404)
              weighted: 0.297 (3.73e+06/1.26e+07)
                    <3: 0.254 (135/532)
                   <3w: 0.184 (1.04e+06/5.68e+06)

Model ave
 Recall: 0.947
 Precision: 
       all: 0.4  allw: 0.74
        <3: 0.746  <3w: 0.818

 F-measure:(Recall,Precision)  0.563
 F-measure:(Recall,PrecisionW) 0.831

 F-measure:(0,PrecisionIdeal)  0.854
 F-measure:(0,PrecisionIdealW) 0.9

Model 1
 Recall: 0.946
 Precision: 
       all: 0.382  allw: 0.692
        <3: 0.747  <3w: 0.811

 F-measure:(Recall,Precision)  0.545
 F-measure:(Recall,PrecisionW) 0.799

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

Model 2
 Recall: 0.945
 Precision: 
       all: 0.381  allw: 0.68
        <3: 0.747  <3w: 0.81

 F-measure:(Recall,Precision)  0.543
 F-measure:(Recall,PrecisionW) 0.791

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

Model 3
 Recall: 0.946
 Precision: 
       all: 0.378  allw: 0.688
        <3: 0.746  <3w: 0.822

 F-measure:(Recall,Precision)  0.54
 F-measure:(Recall,PrecisionW) 0.797

 F-measure:(0,PrecisionIdeal)  0.855
 F-measure:(0,PrecisionIdealW) 0.902

Model 4
 Recall: 0.945
 Precision: 
       all: 0.389  allw: 0.702
        <3: 0.746  <3w: 0.809

 F-measure:(Recall,Precision)  0.551
 F-measure:(Recall,PrecisionW) 0.805

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

Model 5
 Recall: 0.943
 Precision: 
       all: 0.38  allw: 0.691
        <3: 0.745  <3w: 0.81

 F-measure:(Recall,Precision)  0.542
 F-measure:(Recall,PrecisionW) 0.798

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

Model 6
 Recall: 0.948
 Precision: 
       all: 0.384  allw: 0.693
        <3: 0.746  <3w: 0.816

 F-measure:(Recall,Precision)  0.547
 F-measure:(Recall,PrecisionW) 0.8

 F-measure:(0,PrecisionIdeal)  0.855
 F-measure:(0,PrecisionIdealW) 0.898

Model 7
 Recall: 0.944
 Precision: 
       all: 0.382  allw: 0.713
        <3: 0.747  <3w: 0.821

 F-measure:(Recall,Precision)  0.544
 F-measure:(Recall,PrecisionW) 0.812

 F-measure:(0,PrecisionIdeal)  0.855
 F-measure:(0,PrecisionIdealW) 0.901

Model 8
 Recall: 0.942
 Precision: 
       all: 0.385  allw: 0.698
        <3: 0.746  <3w: 0.806

 F-measure:(Recall,Precision)  0.546
 F-measure:(Recall,PrecisionW) 0.802

 F-measure:(0,PrecisionIdeal)  0.854
 F-measure:(0,PrecisionIdealW) 0.893

Model 9
 Recall: 0.943
 Precision: 
       all: 0.383  allw: 0.696
        <3: 0.746  <3w: 0.808

 F-measure:(Recall,Precision)  0.544
 F-measure:(Recall,PrecisionW) 0.801

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

Model 10
 Recall: 0.945
 Precision: 
       all: 0.383  allw: 0.703
        <3: 0.746  <3w: 0.816

 F-measure:(Recall,Precision)  0.545
 F-measure:(Recall,PrecisionW) 0.806

 F-measure:(0,PrecisionIdeal)  0.855
 F-measure:(0,PrecisionIdealW) 0.899

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: 0.113(117/1039) 
Model   1 Inconsistent score: 0.117(122/1039) 
Model   2 Inconsistent score: 0.121(126/1039) 
Model   3 Inconsistent score: 0.111(115/1039) 
Model   4 Inconsistent score: 0.118(123/1039) 
Model   5 Inconsistent score: 0.119(124/1039) 
Model   6 Inconsistent score: 0.121(126/1039) 
Model   7 Inconsistent score: 0.119(124/1039) 
Model   8 Inconsistent score: 0.118(123/1039) 
Model   9 Inconsistent score: 0.12(125/1039) 
Model  10 Inconsistent score: 0.114(118/1039) 
Model ave  Missing interactions: 0.374 (496/1326)
              weighted: 0.0837 (2.62e+05/3.13e+06)
                    <3: 0.00763 (1/131)
                   <3w: 0.00245 (1.85e+03/7.55e+05)
Model   1  Missing interactions: 0.4 (555/1388)
              weighted: 0.138 (5.75e+05/4.16e+06)
                    <3: 0.00752 (1/133)
                   <3w: 0.00234 (1.83e+03/7.8e+05)
Model   2  Missing interactions: 0.4 (555/1388)
              weighted: 0.129 (5.2e+05/4.02e+06)
                    <3: 0.00746 (1/134)
                   <3w: 0.00237 (1.87e+03/7.88e+05)
Model   3  Missing interactions: 0.403 (564/1401)
              weighted: 0.142 (5.75e+05/4.05e+06)
                    <3: 0.00758 (1/132)
                   <3w: 0.0024 (1.83e+03/7.6e+05)
Model   4  Missing interactions: 0.392 (533/1361)
              weighted: 0.104 (4.18e+05/4.03e+06)
                    <3: 0.00758 (1/132)
                   <3w: 0.0024 (1.83e+03/7.62e+05)
Model   5  Missing interactions: 0.411 (579/1410)
              weighted: 0.103 (4.24e+05/4.12e+06)
                    <3: 0.00769 (1/130)
                   <3w: 0.00229 (1.87e+03/8.15e+05)
Model   6  Missing interactions: 0.392 (535/1366)
              weighted: 0.125 (5.04e+05/4.03e+06)
                    <3: 0.00758 (1/132)
                   <3w: 0.00234 (1.83e+03/7.82e+05)
Model   7  Missing interactions: 0.395 (539/1366)
              weighted: 0.101 (4.07e+05/4.02e+06)
                    <3: 0.00746 (1/134)
                   <3w: 0.00235 (1.83e+03/7.77e+05)
Model   8  Missing interactions: 0.399 (543/1362)
              weighted: 0.129 (5.22e+05/4.05e+06)
                    <3: 0.00763 (1/131)
                   <3w: 0.00237 (1.83e+03/7.7e+05)
Model   9  Missing interactions: 0.401 (557/1388)
              weighted: 0.11 (4.44e+05/4.04e+06)
                    <3: 0.00758 (1/132)
                   <3w: 0.00241 (1.87e+03/7.75e+05)
Model  10  Missing interactions: 0.407 (573/1408)
              weighted: 0.106 (4.15e+05/3.9e+06)
                    <3: 0.00758 (1/132)
                   <3w: 0.00243 (1.87e+03/7.68e+05)

Model ave
 Recall: 0.887
 Precision: 
       all: 0.626  allw: 0.916
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.734
 F-measure:(Recall,PrecisionW) 0.902

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

Model 1
 Recall: 0.883
 Precision: 
       all: 0.6  allw: 0.862
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.714
 F-measure:(Recall,PrecisionW) 0.872

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

Model 2
 Recall: 0.879
 Precision: 
       all: 0.6  allw: 0.871
        <3: 0.993  <3w: 0.998

 F-measure:(Recall,Precision)  0.713
 F-measure:(Recall,PrecisionW) 0.875

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

Model 3
 Recall: 0.889
 Precision: 
       all: 0.597  allw: 0.858
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.715
 F-measure:(Recall,PrecisionW) 0.873

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

Model 4
 Recall: 0.882
 Precision: 
       all: 0.608  allw: 0.896
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.72
 F-measure:(Recall,PrecisionW) 0.889

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

Model 5
 Recall: 0.881
 Precision: 
       all: 0.589  allw: 0.897
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.706
 F-measure:(Recall,PrecisionW) 0.889

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

Model 6
 Recall: 0.879
 Precision: 
       all: 0.608  allw: 0.875
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.719
 F-measure:(Recall,PrecisionW) 0.877

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

Model 7
 Recall: 0.881
 Precision: 
       all: 0.605  allw: 0.899
        <3: 0.993  <3w: 0.998

 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 8
 Recall: 0.882
 Precision: 
       all: 0.601  allw: 0.871
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.715
 F-measure:(Recall,PrecisionW) 0.876

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

Model 9
 Recall: 0.88
 Precision: 
       all: 0.599  allw: 0.89
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.712
 F-measure:(Recall,PrecisionW) 0.885

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

Model 10
 Recall: 0.886
 Precision: 
       all: 0.593  allw: 0.894
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.711
 F-measure:(Recall,PrecisionW) 0.89

 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: 0.928
 Final Precision-score for input query structures: 0.781

 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:      0.848
 F-score of ideal true structures:       0.913
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.764

Model 1

 Final Recall-score for input query structures: 0.925
 Final Precision-score for input query structures: 0.734

 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:      0.819
 F-score of ideal true structures:       0.909
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.669

Model 2

 Final Recall-score for input query structures: 0.924
 Final Precision-score for input query structures: 0.725

 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:      0.813
 F-score of ideal true structures:       0.909
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.647

Model 3

 Final Recall-score for input query structures: 0.928
 Final Precision-score for input query structures: 0.729

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.843

 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:      0.816
 F-score of ideal true structures:       0.915
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.644

Model 4

 Final Recall-score for input query structures: 0.924
 Final Precision-score for input query structures: 0.749

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.832

 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:      0.827
 F-score of ideal true structures:       0.908
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.701

Model 5

 Final Recall-score for input query structures: 0.923
 Final Precision-score for input query structures: 0.741

 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:      0.822
 F-score of ideal true structures:       0.909
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.68

Model 6

 Final Recall-score for input query structures: 0.925
 Final Precision-score for input query structures: 0.736

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.837

 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:      0.82
 F-score of ideal true structures:       0.911
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.668

Model 7

 Final Recall-score for input query structures: 0.923
 Final Precision-score for input query structures: 0.758

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.842

 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:      0.832
 F-score of ideal true structures:       0.914
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.704

Model 8

 Final Recall-score for input query structures: 0.923
 Final Precision-score for input query structures: 0.74

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.829

 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:      0.821
 F-score of ideal true structures:       0.906
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.684

Model 9

 Final Recall-score for input query structures: 0.922
 Final Precision-score for input query structures: 0.743

 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:      0.823
 F-score of ideal true structures:       0.907
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.689

Model 10

 Final Recall-score for input query structures: 0.926
 Final Precision-score for input query structures: 0.748

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.838

 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:      0.828
 F-score of ideal true structures:       0.912
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.695

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

NOESY_Assign:
      User CPU Time:       14.8 sec.
      Syst CPU Time:       0.38 sec.
Other Processes:
      User CPU Time:       0.29 sec.
      Syst CPU Time:       0.03 sec.

Total Elapsed Time:       15.6 sec. 
