# created by  ASDP Version 1.0 Copyright(C) 2010
# Tue May 14 15:17:06 2013


# Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign 
#		-c /data/PSVS/PSVS-v1.4-dev/results/ZR18_NMR_em_bcr3/rpf_calc/input/ctrl_file 
#		-o rpf_calc 
#		-q ZR18_NMR_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: 0.0485(105/2163) 
Model   1 Inconsistent score: 0.049(106/2163) 
Model   2 Inconsistent score: 0.0546(118/2163) 
Model   3 Inconsistent score: 0.0559(121/2163) 
Model   4 Inconsistent score: 0.0462(100/2163) 
Model   5 Inconsistent score: 0.0504(109/2163) 
Model   6 Inconsistent score: 0.0541(117/2163) 
Model   7 Inconsistent score: 0.0476(103/2163) 
Model   8 Inconsistent score: 0.0509(110/2163) 
Model   9 Inconsistent score: 0.0495(107/2163) 
Model  10 Inconsistent score: 0.0546(118/2163) 
Model ave  Missing interactions: 0.594 (2.46e+03/4150)
              weighted: 0.264 (2.65e+06/1.01e+07)
                    <3: 0.254 (135/531)
                   <3w: 0.179 (9.71e+05/5.44e+06)
Model   1  Missing interactions: 0.601 (2.57e+03/4279)
              weighted: 0.284 (3.41e+06/1.2e+07)
                    <3: 0.253 (135/533)
                   <3w: 0.177 (1e+06/5.66e+06)
Model   2  Missing interactions: 0.613 (2.69e+03/4385)
              weighted: 0.296 (3.55e+06/1.2e+07)
                    <3: 0.253 (135/534)
                   <3w: 0.178 (9.94e+05/5.59e+06)
Model   3  Missing interactions: 0.612 (2.64e+03/4307)
              weighted: 0.3 (3.73e+06/1.24e+07)
                    <3: 0.253 (135/534)
                   <3w: 0.191 (1.07e+06/5.6e+06)
Model   4  Missing interactions: 0.61 (2.68e+03/4395)
              weighted: 0.302 (3.67e+06/1.21e+07)
                    <3: 0.253 (135/533)
                   <3w: 0.175 (9.59e+05/5.48e+06)
Model   5  Missing interactions: 0.611 (2.65e+03/4332)
              weighted: 0.296 (3.63e+06/1.23e+07)
                    <3: 0.253 (135/533)
                   <3w: 0.18 (9.92e+05/5.52e+06)
Model   6  Missing interactions: 0.607 (2.63e+03/4340)
              weighted: 0.302 (3.69e+06/1.22e+07)
                    <3: 0.254 (135/531)
                   <3w: 0.179 (1e+06/5.6e+06)
Model   7  Missing interactions: 0.61 (2.64e+03/4334)
              weighted: 0.294 (3.59e+06/1.22e+07)
                    <3: 0.254 (135/531)
                   <3w: 0.177 (9.84e+05/5.57e+06)
Model   8  Missing interactions: 0.609 (2.6e+03/4266)
              weighted: 0.302 (3.67e+06/1.22e+07)
                    <3: 0.252 (135/535)
                   <3w: 0.183 (1.03e+06/5.62e+06)
Model   9  Missing interactions: 0.602 (2.54e+03/4227)
              weighted: 0.296 (3.54e+06/1.2e+07)
                    <3: 0.254 (135/531)
                   <3w: 0.182 (1e+06/5.51e+06)
Model  10  Missing interactions: 0.608 (2.6e+03/4280)
              weighted: 0.29 (3.49e+06/1.21e+07)
                    <3: 0.255 (135/530)
                   <3w: 0.18 (9.97e+05/5.54e+06)

Model ave
 Recall: 0.951
 Precision: 
       all: 0.406  allw: 0.736
        <3: 0.746  <3w: 0.821

 F-measure:(Recall,Precision)  0.569
 F-measure:(Recall,PrecisionW) 0.83

 F-measure:(0,PrecisionIdeal)  0.854
 F-measure:(0,PrecisionIdealW) 0.902

Model 1
 Recall: 0.951
 Precision: 
       all: 0.399  allw: 0.716
        <3: 0.747  <3w: 0.823

 F-measure:(Recall,Precision)  0.562
 F-measure:(Recall,PrecisionW) 0.817

 F-measure:(0,PrecisionIdeal)  0.855
 F-measure:(0,PrecisionIdealW) 0.903

Model 2
 Recall: 0.945
 Precision: 
       all: 0.387  allw: 0.704
        <3: 0.747  <3w: 0.822

 F-measure:(Recall,Precision)  0.549
 F-measure:(Recall,PrecisionW) 0.807

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

Model 3
 Recall: 0.944
 Precision: 
       all: 0.388  allw: 0.7
        <3: 0.747  <3w: 0.809

 F-measure:(Recall,Precision)  0.55
 F-measure:(Recall,PrecisionW) 0.804

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

Model 4
 Recall: 0.954
 Precision: 
       all: 0.39  allw: 0.698
        <3: 0.747  <3w: 0.825

 F-measure:(Recall,Precision)  0.554
 F-measure:(Recall,PrecisionW) 0.806

 F-measure:(0,PrecisionIdeal)  0.855
 F-measure:(0,PrecisionIdealW) 0.904

Model 5
 Recall: 0.95
 Precision: 
       all: 0.389  allw: 0.704
        <3: 0.747  <3w: 0.82

 F-measure:(Recall,Precision)  0.552
 F-measure:(Recall,PrecisionW) 0.809

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

Model 6
 Recall: 0.946
 Precision: 
       all: 0.393  allw: 0.698
        <3: 0.746  <3w: 0.821

 F-measure:(Recall,Precision)  0.555
 F-measure:(Recall,PrecisionW) 0.803

 F-measure:(0,PrecisionIdeal)  0.854
 F-measure:(0,PrecisionIdealW) 0.902

Model 7
 Recall: 0.952
 Precision: 
       all: 0.39  allw: 0.706
        <3: 0.746  <3w: 0.823

 F-measure:(Recall,Precision)  0.553
 F-measure:(Recall,PrecisionW) 0.811

 F-measure:(0,PrecisionIdeal)  0.854
 F-measure:(0,PrecisionIdealW) 0.903

Model 8
 Recall: 0.949
 Precision: 
       all: 0.391  allw: 0.698
        <3: 0.748  <3w: 0.817

 F-measure:(Recall,Precision)  0.554
 F-measure:(Recall,PrecisionW) 0.805

 F-measure:(0,PrecisionIdeal)  0.856
 F-measure:(0,PrecisionIdealW) 0.899

Model 9
 Recall: 0.951
 Precision: 
       all: 0.398  allw: 0.704
        <3: 0.746  <3w: 0.818

 F-measure:(Recall,Precision)  0.561
 F-measure:(Recall,PrecisionW) 0.809

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

Model 10
 Recall: 0.945
 Precision: 
       all: 0.392  allw: 0.71
        <3: 0.745  <3w: 0.82

 F-measure:(Recall,Precision)  0.554
 F-measure:(Recall,PrecisionW) 0.811

 F-measure:(0,PrecisionIdeal)  0.854
 F-measure:(0,PrecisionIdealW) 0.901

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: 0.111(115/1039) 
Model   1 Inconsistent score: 0.112(116/1039) 
Model   2 Inconsistent score: 0.104(108/1039) 
Model   3 Inconsistent score: 0.11(114/1039) 
Model   4 Inconsistent score: 0.111(115/1039) 
Model   5 Inconsistent score: 0.108(112/1039) 
Model   6 Inconsistent score: 0.117(122/1039) 
Model   7 Inconsistent score: 0.111(115/1039) 
Model   8 Inconsistent score: 0.107(111/1039) 
Model   9 Inconsistent score: 0.118(123/1039) 
Model  10 Inconsistent score: 0.11(114/1039) 
Model ave  Missing interactions: 0.36 (469/1302)
              weighted: 0.0859 (2.64e+05/3.08e+06)
                    <3: 0.00763 (1/131)
                   <3w: 0.00239 (1.85e+03/7.73e+05)
Model   1  Missing interactions: 0.379 (505/1333)
              weighted: 0.083 (3.43e+05/4.13e+06)
                    <3: 0.00752 (1/133)
                   <3w: 0.0022 (1.87e+03/8.48e+05)
Model   2  Missing interactions: 0.374 (502/1343)
              weighted: 0.125 (5.15e+05/4.12e+06)
                    <3: 0.00746 (1/134)
                   <3w: 0.00221 (1.87e+03/8.44e+05)
Model   3  Missing interactions: 0.381 (511/1341)
              weighted: 0.109 (4.58e+05/4.21e+06)
                    <3: 0.00746 (1/134)
                   <3w: 0.00221 (1.83e+03/8.29e+05)
Model   4  Missing interactions: 0.378 (504/1333)
              weighted: 0.138 (6.06e+05/4.39e+06)
                    <3: 0.00752 (1/133)
                   <3w: 0.00231 (1.83e+03/7.9e+05)
Model   5  Missing interactions: 0.386 (526/1364)
              weighted: 0.102 (4.48e+05/4.4e+06)
                    <3: 0.00752 (1/133)
                   <3w: 0.00228 (1.83e+03/8.03e+05)
Model   6  Missing interactions: 0.384 (511/1332)
              weighted: 0.118 (5.16e+05/4.37e+06)
                    <3: 0.00763 (1/131)
                   <3w: 0.00215 (1.87e+03/8.68e+05)
Model   7  Missing interactions: 0.386 (524/1358)
              weighted: 0.101 (4.25e+05/4.19e+06)
                    <3: 0.00763 (1/131)
                   <3w: 0.00222 (1.87e+03/8.42e+05)
Model   8  Missing interactions: 0.381 (515/1352)
              weighted: 0.105 (4.3e+05/4.11e+06)
                    <3: 0.00741 (1/135)
                   <3w: 0.00223 (1.83e+03/8.18e+05)
Model   9  Missing interactions: 0.382 (509/1331)
              weighted: 0.116 (4.94e+05/4.26e+06)
                    <3: 0.00763 (1/131)
                   <3w: 0.00236 (1.83e+03/7.74e+05)
Model  10  Missing interactions: 0.381 (519/1362)
              weighted: 0.112 (4.87e+05/4.37e+06)
                    <3: 0.00769 (1/130)
                   <3w: 0.00226 (1.83e+03/8.09e+05)

Model ave
 Recall: 0.889
 Precision: 
       all: 0.64  allw: 0.914
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.744
 F-measure:(Recall,PrecisionW) 0.902

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

Model 1
 Recall: 0.888
 Precision: 
       all: 0.621  allw: 0.917
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.731
 F-measure:(Recall,PrecisionW) 0.902

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

Model 2
 Recall: 0.896
 Precision: 
       all: 0.626  allw: 0.875
        <3: 0.993  <3w: 0.998

 F-measure:(Recall,Precision)  0.737
 F-measure:(Recall,PrecisionW) 0.885

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

Model 3
 Recall: 0.89
 Precision: 
       all: 0.619  allw: 0.891
        <3: 0.993  <3w: 0.998

 F-measure:(Recall,Precision)  0.73
 F-measure:(Recall,PrecisionW) 0.891

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

Model 4
 Recall: 0.889
 Precision: 
       all: 0.622  allw: 0.862
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.732
 F-measure:(Recall,PrecisionW) 0.875

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

Model 5
 Recall: 0.892
 Precision: 
       all: 0.614  allw: 0.898
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.728
 F-measure:(Recall,PrecisionW) 0.895

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

Model 6
 Recall: 0.883
 Precision: 
       all: 0.616  allw: 0.882
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.726
 F-measure:(Recall,PrecisionW) 0.882

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

Model 7
 Recall: 0.889
 Precision: 
       all: 0.614  allw: 0.899
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.727
 F-measure:(Recall,PrecisionW) 0.894

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

Model 8
 Recall: 0.893
 Precision: 
       all: 0.619  allw: 0.895
        <3: 0.993  <3w: 0.998

 F-measure:(Recall,Precision)  0.731
 F-measure:(Recall,PrecisionW) 0.894

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

Model 9
 Recall: 0.882
 Precision: 
       all: 0.618  allw: 0.884
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.726
 F-measure:(Recall,PrecisionW) 0.883

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

Model 10
 Recall: 0.89
 Precision: 
       all: 0.619  allw: 0.888
        <3: 0.992  <3w: 0.998

 F-measure:(Recall,Precision)  0.73
 F-measure:(Recall,PrecisionW) 0.889

 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: 0.931
 Final Precision-score for input query structures: 0.778

 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:      0.848
 F-score of ideal true structures:       0.915
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.759

Model 1

 Final Recall-score for input query structures: 0.931
 Final Precision-score for input query structures: 0.767

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.846

 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:      0.841
 F-score of ideal true structures:       0.916
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.731

Model 2

 Final Recall-score for input query structures: 0.929
 Final Precision-score for input query structures: 0.748

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.845

 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:      0.829
 F-score of ideal true structures:       0.916
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.688

Model 3

 Final Recall-score for input query structures: 0.927
 Final Precision-score for input query structures: 0.748

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

 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:      0.828
 F-score of ideal true structures:       0.909
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.702

Model 4

 Final Recall-score for input query structures: 0.933
 Final Precision-score for input query structures: 0.742

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.847

 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:      0.826
 F-score of ideal true structures:       0.917
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.675

Model 5

 Final Recall-score for input query structures: 0.931
 Final Precision-score for input query structures: 0.755

 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:      0.834
 F-score of ideal true structures:       0.915
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.709

Model 6

 Final Recall-score for input query structures: 0.925
 Final Precision-score for input query structures: 0.746

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.845

 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:      0.826
 F-score of ideal true structures:       0.916
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.677

Model 7

 Final Recall-score for input query structures: 0.932
 Final Precision-score for input query structures: 0.755

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.846

 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:      0.834
 F-score of ideal true structures:       0.917
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.704

Model 8

 Final Recall-score for input query structures: 0.931
 Final Precision-score for input query structures: 0.748

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.84

 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:      0.83
 F-score of ideal true structures:       0.913
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.699

Model 9

 Final Recall-score for input query structures: 0.928
 Final Precision-score for input query structures: 0.752

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.84

 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:      0.831
 F-score of ideal true structures:       0.913
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.703

Model 10

 Final Recall-score for input query structures: 0.928
 Final Precision-score for input query structures: 0.758

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

 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:      0.834
 F-score of ideal true structures:       0.915
 F-score of freely-rotating-chain model: 0.637

 DP-Score: 0.709

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

NOESY_Assign:
      User CPU Time:       14.5 sec.
      Syst CPU Time:        0.4 sec.
Other Processes:
      User CPU Time:        0.3 sec.
      Syst CPU Time:       0.02 sec.

Total Elapsed Time:       15.3 sec. 
