# created by  ASDP Version 1.0 Copyright(C) 2010
# Fri May 10 02:44:52 2013


# Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign 
#		-c /data/PSVS/PSVS-v1.4-dev/results/DRR147D_R3Cons_em_bcr3/rpf_calc/input/ctrl_file 
#		-o rpf_calc 
#		-q DRR147D_R3Cons_em_bcr3.pdb.iupac 


# Summary for simnoesy.peaks
Total simulated peaks: 921 Number of peaks NOT matched in the Peak List: 1
M score = 0.0011

Average shift in HX: 6.3e-05 Average ab-shift in HX: 0.00077(Assignment used: 499)
Average shift in X: -2.6e-05 Average ab-shift in X: 0.00044(Assignment used: 384)
Average shift in HX2: 4.9e-05 Average ab-shift in HX2: 0.00068(Assignment used: 598)

#For peaklist simnoesy.peaks:
 Rmax: 5
Model ave Inconsistent score: 0.0996(591/5931) 
Model   1 Inconsistent score: 0.0922(547/5931) 
Model   2 Inconsistent score: 0.0899(533/5931) 
Model   3 Inconsistent score: 0.09(534/5931) 
Model   4 Inconsistent score: 0.0936(555/5931) 
Model   5 Inconsistent score: 0.0867(514/5931) 
Model   6 Inconsistent score: 0.087(516/5931) 
Model   7 Inconsistent score: 0.0917(544/5931) 
Model   8 Inconsistent score: 0.0953(565/5931) 
Model   9 Inconsistent score: 0.0867(514/5931) 
Model  10 Inconsistent score: 0.0883(524/5931) 
Model  11 Inconsistent score: 0.0922(547/5931) 
Model  12 Inconsistent score: 0.0902(535/5931) 
Model  13 Inconsistent score: 0.089(528/5931) 
Model  14 Inconsistent score: 0.0914(542/5931) 
Model  15 Inconsistent score: 0.0883(524/5931) 
Model  16 Inconsistent score: 0.0887(526/5931) 
Model  17 Inconsistent score: 0.0914(542/5931) 
Model  18 Inconsistent score: 0.0885(525/5931) 
Model ave  Missing interactions: 0.432 (1.99e+03/4601)
              weighted: 0.0703 (9.38e+05/1.33e+07)
                    <3: 0.0027 (2/742)
                   <3w: 0.00388 (3.21e+04/8.27e+06)
Model   1  Missing interactions: 0.477 (2.58e+03/5407)
              weighted: 0.158 (2.74e+06/1.73e+07)
                    <3: 0.00265 (2/755)
                   <3w: 0.00374 (3.15e+04/8.42e+06)
Model   2  Missing interactions: 0.485 (2.8e+03/5771)
              weighted: 0.164 (2.95e+06/1.8e+07)
                    <3: 0.00263 (2/761)
                   <3w: 0.00372 (3.12e+04/8.38e+06)
Model   3  Missing interactions: 0.468 (2.54e+03/5428)
              weighted: 0.151 (2.61e+06/1.73e+07)
                    <3: 0.00265 (2/756)
                   <3w: 0.00365 (3.12e+04/8.56e+06)
Model   4  Missing interactions: 0.485 (2.7e+03/5574)
              weighted: 0.169 (3.01e+06/1.79e+07)
                    <3: 0.00266 (2/753)
                   <3w: 0.00371 (3.12e+04/8.41e+06)
Model   5  Missing interactions: 0.479 (2.71e+03/5663)
              weighted: 0.164 (2.95e+06/1.8e+07)
                    <3: 0.00266 (2/752)
                   <3w: 0.00372 (3.13e+04/8.4e+06)
Model   6  Missing interactions: 0.471 (2.66e+03/5659)
              weighted: 0.161 (2.9e+06/1.8e+07)
                    <3: 0.00261 (2/767)
                   <3w: 0.00368 (3.13e+04/8.49e+06)
Model   7  Missing interactions: 0.48 (2.68e+03/5591)
              weighted: 0.177 (3.18e+06/1.79e+07)
                    <3: 0.00269 (2/743)
                   <3w: 0.00367 (3.11e+04/8.47e+06)
Model   8  Missing interactions: 0.461 (2.49e+03/5402)
              weighted: 0.152 (2.6e+06/1.71e+07)
                    <3: 0.00268 (2/746)
                   <3w: 0.0037 (3.12e+04/8.42e+06)
Model   9  Missing interactions: 0.476 (2.66e+03/5588)
              weighted: 0.16 (2.82e+06/1.77e+07)
                    <3: 0.00263 (2/760)
                   <3w: 0.00373 (3.13e+04/8.38e+06)
Model  10  Missing interactions: 0.481 (2.64e+03/5495)
              weighted: 0.154 (2.69e+06/1.74e+07)
                    <3: 0.00265 (2/755)
                   <3w: 0.00369 (3.12e+04/8.43e+06)
Model  11  Missing interactions: 0.484 (2.68e+03/5540)
              weighted: 0.17 (2.96e+06/1.74e+07)
                    <3: 0.00266 (2/751)
                   <3w: 0.004 (3.37e+04/8.42e+06)
Model  12  Missing interactions: 0.477 (2.69e+03/5643)
              weighted: 0.164 (2.89e+06/1.77e+07)
                    <3: 0.00262 (2/764)
                   <3w: 0.00368 (3.12e+04/8.46e+06)
Model  13  Missing interactions: 0.482 (2.71e+03/5613)
              weighted: 0.158 (2.78e+06/1.76e+07)
                    <3: 0.00265 (2/755)
                   <3w: 0.00363 (3.13e+04/8.61e+06)
Model  14  Missing interactions: 0.48 (2.66e+03/5545)
              weighted: 0.157 (2.74e+06/1.74e+07)
                    <3: 0.00267 (2/750)
                   <3w: 0.00368 (3.12e+04/8.47e+06)
Model  15  Missing interactions: 0.484 (2.76e+03/5710)
              weighted: 0.161 (2.89e+06/1.79e+07)
                    <3: 0.00264 (2/759)
                   <3w: 0.00369 (3.12e+04/8.44e+06)
Model  16  Missing interactions: 0.473 (2.6e+03/5484)
              weighted: 0.16 (2.8e+06/1.74e+07)
                    <3: 0.00266 (2/752)
                   <3w: 0.00367 (3.12e+04/8.49e+06)
Model  17  Missing interactions: 0.473 (2.61e+03/5510)
              weighted: 0.159 (2.82e+06/1.77e+07)
                    <3: 0.00266 (2/753)
                   <3w: 0.00368 (3.11e+04/8.46e+06)
Model  18  Missing interactions: 0.479 (2.72e+03/5681)
              weighted: 0.169 (3.06e+06/1.81e+07)
                    <3: 0.00265 (2/755)
                   <3w: 0.00368 (3.13e+04/8.51e+06)

Model ave
 Recall: 0.9
 Precision: 
       all: 0.568  allw: 0.93
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.697
 F-measure:(Recall,PrecisionW) 0.915

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 1
 Recall: 0.908
 Precision: 
       all: 0.523  allw: 0.842
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.664
 F-measure:(Recall,PrecisionW) 0.874

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 2
 Recall: 0.91
 Precision: 
       all: 0.515  allw: 0.836
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.657
 F-measure:(Recall,PrecisionW) 0.872

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 3
 Recall: 0.91
 Precision: 
       all: 0.532  allw: 0.849
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.671
 F-measure:(Recall,PrecisionW) 0.878

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 4
 Recall: 0.906
 Precision: 
       all: 0.515  allw: 0.831
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.657
 F-measure:(Recall,PrecisionW) 0.867

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 5
 Recall: 0.913
 Precision: 
       all: 0.521  allw: 0.836
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.663
 F-measure:(Recall,PrecisionW) 0.873

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 6
 Recall: 0.913
 Precision: 
       all: 0.529  allw: 0.839
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.67
 F-measure:(Recall,PrecisionW) 0.874

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 7
 Recall: 0.908
 Precision: 
       all: 0.52  allw: 0.823
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.661
 F-measure:(Recall,PrecisionW) 0.863

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 8
 Recall: 0.905
 Precision: 
       all: 0.539  allw: 0.848
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.675
 F-measure:(Recall,PrecisionW) 0.875

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 9
 Recall: 0.913
 Precision: 
       all: 0.524  allw: 0.84
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.666
 F-measure:(Recall,PrecisionW) 0.875

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 10
 Recall: 0.912
 Precision: 
       all: 0.519  allw: 0.846
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.661
 F-measure:(Recall,PrecisionW) 0.877

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 11
 Recall: 0.908
 Precision: 
       all: 0.516  allw: 0.83
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.658
 F-measure:(Recall,PrecisionW) 0.867

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 12
 Recall: 0.91
 Precision: 
       all: 0.523  allw: 0.836
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.664
 F-measure:(Recall,PrecisionW) 0.872

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 13
 Recall: 0.911
 Precision: 
       all: 0.518  allw: 0.842
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.66
 F-measure:(Recall,PrecisionW) 0.875

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 14
 Recall: 0.909
 Precision: 
       all: 0.52  allw: 0.843
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.662
 F-measure:(Recall,PrecisionW) 0.875

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 15
 Recall: 0.912
 Precision: 
       all: 0.516  allw: 0.839
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.659
 F-measure:(Recall,PrecisionW) 0.874

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 16
 Recall: 0.911
 Precision: 
       all: 0.527  allw: 0.84
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.668
 F-measure:(Recall,PrecisionW) 0.874

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 17
 Recall: 0.909
 Precision: 
       all: 0.527  allw: 0.841
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.667
 F-measure:(Recall,PrecisionW) 0.873

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

Model 18
 Recall: 0.911
 Precision: 
       all: 0.521  allw: 0.831
        <3: 0.997  <3w: 0.996

 F-measure:(Recall,Precision)  0.663
 F-measure:(Recall,PrecisionW) 0.869

 F-measure:(0,PrecisionIdeal)  0.999
 F-measure:(0,PrecisionIdealW) 0.998

For freely-rotating-chain model:
Model ave Inconsistent score: 0.327(1937/5931) 
Model ave  Missing interactions: 0.238 (524/2206)
              weighted: 0.0582 (1e+05/1.72e+06)
                    <3: 0.00276 (2/724)
                   <3w: 0.00419 (5.56e+03/1.33e+06)

 Recall: 0.673
 Precision: 
       all: 0.762  allw: 0.942

 F-measure:(RecallFree,PrecisionFree)  0.715
 F-measure:(ReallFree,PrecisionFreeW) 0.785


 Final M-score 0.00109 1/921

Model ave

 Final Recall-score for input query structures: 0.9
 Final Precision-score for input query structures: 0.93

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.915
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.61

Model 1

 Final Recall-score for input query structures: 0.908
 Final Precision-score for input query structures: 0.842

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.874
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.418

Model 2

 Final Recall-score for input query structures: 0.91
 Final Precision-score for input query structures: 0.836

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.872
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.408

Model 3

 Final Recall-score for input query structures: 0.91
 Final Precision-score for input query structures: 0.849

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.878
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.437

Model 4

 Final Recall-score for input query structures: 0.906
 Final Precision-score for input query structures: 0.831

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.867
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.385

Model 5

 Final Recall-score for input query structures: 0.913
 Final Precision-score for input query structures: 0.836

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.873
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.413

Model 6

 Final Recall-score for input query structures: 0.913
 Final Precision-score for input query structures: 0.839

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.874
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.418

Model 7

 Final Recall-score for input query structures: 0.908
 Final Precision-score for input query structures: 0.823

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.863
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.366

Model 8

 Final Recall-score for input query structures: 0.905
 Final Precision-score for input query structures: 0.848

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.875
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.423

Model 9

 Final Recall-score for input query structures: 0.913
 Final Precision-score for input query structures: 0.84

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.875
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.423

Model 10

 Final Recall-score for input query structures: 0.912
 Final Precision-score for input query structures: 0.846

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.877
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.432

Model 11

 Final Recall-score for input query structures: 0.908
 Final Precision-score for input query structures: 0.83

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.867
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.385

Model 12

 Final Recall-score for input query structures: 0.91
 Final Precision-score for input query structures: 0.836

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.872
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.408

Model 13

 Final Recall-score for input query structures: 0.911
 Final Precision-score for input query structures: 0.842

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.875
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.423

Model 14

 Final Recall-score for input query structures: 0.909
 Final Precision-score for input query structures: 0.843

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.875
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.423

Model 15

 Final Recall-score for input query structures: 0.912
 Final Precision-score for input query structures: 0.839

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.874
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.418

Model 16

 Final Recall-score for input query structures: 0.911
 Final Precision-score for input query structures: 0.84

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.874
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.418

Model 17

 Final Recall-score for input query structures: 0.909
 Final Precision-score for input query structures: 0.841

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.873
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.413

Model 18

 Final Recall-score for input query structures: 0.911
 Final Precision-score for input query structures: 0.831

 Final Recall-score for ideal true structures: 1
 Final Precision-score for ideal true structures: 0.996

 Final Recall-score for freely-rotating-chain model: 0.673
 Final Precision-score for freely-rotating-chain model: 0.942

 Summary:
 F-score of input query structures:      0.869
 F-score of ideal true structures:       0.998
 F-score of freely-rotating-chain model: 0.785

 DP-Score: 0.394

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

NOESY_Assign:
      User CPU Time:         82 sec.
      Syst CPU Time:        1.7 sec.
Other Processes:
      User CPU Time:       1.17 sec.
      Syst CPU Time:       0.05 sec.

Total Elapsed Time:       84.9 sec. 
