# created by  ASDP Version 1.0 Copyright(C) 2010
# Fri May 10 06:35:12 2013


# Command: /farm/software/asdp/asdp-1.0-release/bin//../bin/noesyassign 
#		-c /data/PSVS/PSVS-v1.4-dev/results/HR3646E_R3Cons_em_bcr3/rpf_calc/input/ctrl_file 
#		-o rpf_calc 
#		-q HR3646E_R3Cons_em_bcr3.pdb.iupac 


# Summary for simnoesy.peaks
Total simulated peaks: 838 Number of peaks NOT matched in the Peak List: 0
M score = 0

Average shift in HX: 0.00055 Average ab-shift in HX: 0.00094(Assignment used: 431)
Average shift in X: 0.00012 Average ab-shift in X: 0.00019(Assignment used: 323)
Average shift in HX2: 0.0004 Average ab-shift in HX2: 0.0008(Assignment used: 516)

#For peaklist simnoesy.peaks:
 Rmax: 5
Model ave Inconsistent score: 0.0535(252/4711) 
Model   1 Inconsistent score: 0.0575(271/4711) 
Model   2 Inconsistent score: 0.0575(271/4711) 
Model   3 Inconsistent score: 0.0541(255/4711) 
Model   4 Inconsistent score: 0.055(259/4711) 
Model   5 Inconsistent score: 0.0552(260/4711) 
Model   6 Inconsistent score: 0.0529(249/4711) 
Model   7 Inconsistent score: 0.0582(274/4711) 
Model   8 Inconsistent score: 0.0556(262/4711) 
Model   9 Inconsistent score: 0.0573(270/4711) 
Model  10 Inconsistent score: 0.0571(269/4711) 
Model  11 Inconsistent score: 0.0569(268/4711) 
Model  12 Inconsistent score: 0.0596(281/4711) 
Model  13 Inconsistent score: 0.0567(267/4711) 
Model  14 Inconsistent score: 0.055(259/4711) 
Model  15 Inconsistent score: 0.0563(265/4711) 
Model  16 Inconsistent score: 0.0569(268/4711) 
Model  17 Inconsistent score: 0.0548(258/4711) 
Model  18 Inconsistent score: 0.0546(257/4711) 
Model ave  Missing interactions: 0.397 (1.75e+03/4414)
              weighted: 0.0628 (7.67e+05/1.22e+07)
                    <3: 0 (0/663)
                   <3w: 0 (0/7.21e+06)
Model   1  Missing interactions: 0.424 (2e+03/4721)
              weighted: 0.107 (1.56e+06/1.46e+07)
                    <3: 0 (0/664)
                   <3w: 0 (0/7.3e+06)
Model   2  Missing interactions: 0.431 (2.07e+03/4798)
              weighted: 0.115 (1.69e+06/1.48e+07)
                    <3: 0 (0/663)
                   <3w: 0 (0/7.25e+06)
Model   3  Missing interactions: 0.428 (2.07e+03/4840)
              weighted: 0.11 (1.64e+06/1.48e+07)
                    <3: 0 (0/659)
                   <3w: 0 (0/7.28e+06)
Model   4  Missing interactions: 0.431 (2.1e+03/4861)
              weighted: 0.122 (1.86e+06/1.53e+07)
                    <3: 0 (0/662)
                   <3w: 0 (0/7.27e+06)
Model   5  Missing interactions: 0.443 (2.21e+03/4988)
              weighted: 0.112 (1.67e+06/1.48e+07)
                    <3: 0 (0/664)
                   <3w: 0 (0/7.36e+06)
Model   6  Missing interactions: 0.429 (2.09e+03/4863)
              weighted: 0.114 (1.71e+06/1.5e+07)
                    <3: 0 (0/663)
                   <3w: 0 (0/7.31e+06)
Model   7  Missing interactions: 0.433 (2.07e+03/4789)
              weighted: 0.112 (1.64e+06/1.47e+07)
                    <3: 0 (0/666)
                   <3w: 0 (0/7.26e+06)
Model   8  Missing interactions: 0.416 (1.95e+03/4685)
              weighted: 0.108 (1.6e+06/1.48e+07)
                    <3: 0 (0/663)
                   <3w: 0 (0/7.35e+06)
Model   9  Missing interactions: 0.429 (2.07e+03/4839)
              weighted: 0.109 (1.64e+06/1.51e+07)
                    <3: 0 (0/661)
                   <3w: 0 (0/7.29e+06)
Model  10  Missing interactions: 0.436 (2.1e+03/4821)
              weighted: 0.108 (1.62e+06/1.5e+07)
                    <3: 0 (0/662)
                   <3w: 0 (0/7.26e+06)
Model  11  Missing interactions: 0.42 (1.96e+03/4674)
              weighted: 0.0985 (1.47e+06/1.5e+07)
                    <3: 0 (0/662)
                   <3w: 0 (0/7.22e+06)
Model  12  Missing interactions: 0.425 (2.01e+03/4738)
              weighted: 0.107 (1.58e+06/1.48e+07)
                    <3: 0 (0/661)
                   <3w: 0 (0/7.33e+06)
Model  13  Missing interactions: 0.437 (2.14e+03/4900)
              weighted: 0.116 (1.76e+06/1.52e+07)
                    <3: 0 (0/660)
                   <3w: 0 (0/7.31e+06)
Model  14  Missing interactions: 0.434 (2.15e+03/4956)
              weighted: 0.116 (1.73e+06/1.5e+07)
                    <3: 0 (0/668)
                   <3w: 0 (0/7.27e+06)
Model  15  Missing interactions: 0.432 (2.1e+03/4855)
              weighted: 0.108 (1.59e+06/1.48e+07)
                    <3: 0 (0/661)
                   <3w: 0 (0/7.32e+06)
Model  16  Missing interactions: 0.427 (2.03e+03/4759)
              weighted: 0.102 (1.5e+06/1.47e+07)
                    <3: 0 (0/662)
                   <3w: 0 (0/7.25e+06)
Model  17  Missing interactions: 0.423 (2.01e+03/4761)
              weighted: 0.114 (1.69e+06/1.48e+07)
                    <3: 0 (0/669)
                   <3w: 0 (0/7.31e+06)
Model  18  Missing interactions: 0.424 (2.04e+03/4811)
              weighted: 0.109 (1.62e+06/1.48e+07)
                    <3: 0 (0/664)
                   <3w: 0 (0/7.21e+06)

Model ave
 Recall: 0.947
 Precision: 
       all: 0.603  allw: 0.937
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.737
 F-measure:(Recall,PrecisionW) 0.942

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 1
 Recall: 0.942
 Precision: 
       all: 0.576  allw: 0.893
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.715
 F-measure:(Recall,PrecisionW) 0.917

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 2
 Recall: 0.942
 Precision: 
       all: 0.569  allw: 0.885
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.709
 F-measure:(Recall,PrecisionW) 0.913

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 3
 Recall: 0.946
 Precision: 
       all: 0.572  allw: 0.89
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.713
 F-measure:(Recall,PrecisionW) 0.917

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 4
 Recall: 0.945
 Precision: 
       all: 0.569  allw: 0.878
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.71
 F-measure:(Recall,PrecisionW) 0.91

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 5
 Recall: 0.945
 Precision: 
       all: 0.557  allw: 0.888
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.701
 F-measure:(Recall,PrecisionW) 0.915

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 6
 Recall: 0.947
 Precision: 
       all: 0.571  allw: 0.886
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.713
 F-measure:(Recall,PrecisionW) 0.916

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 7
 Recall: 0.942
 Precision: 
       all: 0.567  allw: 0.888
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.708
 F-measure:(Recall,PrecisionW) 0.914

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 8
 Recall: 0.944
 Precision: 
       all: 0.584  allw: 0.892
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.722
 F-measure:(Recall,PrecisionW) 0.917

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 9
 Recall: 0.943
 Precision: 
       all: 0.571  allw: 0.891
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.712
 F-measure:(Recall,PrecisionW) 0.916

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 10
 Recall: 0.943
 Precision: 
       all: 0.564  allw: 0.892
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.705
 F-measure:(Recall,PrecisionW) 0.917

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 11
 Recall: 0.943
 Precision: 
       all: 0.58  allw: 0.901
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.718
 F-measure:(Recall,PrecisionW) 0.922

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 12
 Recall: 0.94
 Precision: 
       all: 0.575  allw: 0.893
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.714
 F-measure:(Recall,PrecisionW) 0.916

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 13
 Recall: 0.943
 Precision: 
       all: 0.563  allw: 0.884
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.705
 F-measure:(Recall,PrecisionW) 0.913

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 14
 Recall: 0.945
 Precision: 
       all: 0.566  allw: 0.884
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.708
 F-measure:(Recall,PrecisionW) 0.914

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 15
 Recall: 0.944
 Precision: 
       all: 0.568  allw: 0.892
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.709
 F-measure:(Recall,PrecisionW) 0.917

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 16
 Recall: 0.943
 Precision: 
       all: 0.573  allw: 0.898
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.713
 F-measure:(Recall,PrecisionW) 0.92

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 17
 Recall: 0.945
 Precision: 
       all: 0.577  allw: 0.886
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.717
 F-measure:(Recall,PrecisionW) 0.915

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

Model 18
 Recall: 0.945
 Precision: 
       all: 0.576  allw: 0.891
        <3: 1  <3w: 1

 F-measure:(Recall,Precision)  0.716
 F-measure:(Recall,PrecisionW) 0.917

 F-measure:(0,PrecisionIdeal)  1
 F-measure:(0,PrecisionIdealW) 1

For freely-rotating-chain model:
Model ave Inconsistent score: 0.292(1374/4711) 
Model ave  Missing interactions: 0.203 (394/1937)
              weighted: 0.0439 (7.01e+04/1.6e+06)
                    <3: 0 (0/652)
                   <3w: 0 (0/1.22e+06)

 Recall: 0.708
 Precision: 
       all: 0.797  allw: 0.956

 F-measure:(RecallFree,PrecisionFree)  0.75
 F-measure:(ReallFree,PrecisionFreeW) 0.814


 Final M-score 0 0/838

Model ave

 Final Recall-score for input query structures: 0.947
 Final Precision-score for input query structures: 0.937

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.942
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.688

Model 1

 Final Recall-score for input query structures: 0.942
 Final Precision-score for input query structures: 0.893

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.917
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.554

Model 2

 Final Recall-score for input query structures: 0.942
 Final Precision-score for input query structures: 0.885

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.913
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.532

Model 3

 Final Recall-score for input query structures: 0.946
 Final Precision-score for input query structures: 0.89

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.917
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.554

Model 4

 Final Recall-score for input query structures: 0.945
 Final Precision-score for input query structures: 0.878

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.91
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.516

Model 5

 Final Recall-score for input query structures: 0.945
 Final Precision-score for input query structures: 0.888

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.915
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.543

Model 6

 Final Recall-score for input query structures: 0.947
 Final Precision-score for input query structures: 0.886

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.916
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.548

Model 7

 Final Recall-score for input query structures: 0.942
 Final Precision-score for input query structures: 0.888

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.914
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.538

Model 8

 Final Recall-score for input query structures: 0.944
 Final Precision-score for input query structures: 0.892

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.917
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.554

Model 9

 Final Recall-score for input query structures: 0.943
 Final Precision-score for input query structures: 0.891

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.916
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.548

Model 10

 Final Recall-score for input query structures: 0.943
 Final Precision-score for input query structures: 0.892

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.917
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.554

Model 11

 Final Recall-score for input query structures: 0.943
 Final Precision-score for input query structures: 0.901

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.922
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.581

Model 12

 Final Recall-score for input query structures: 0.94
 Final Precision-score for input query structures: 0.893

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.916
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.548

Model 13

 Final Recall-score for input query structures: 0.943
 Final Precision-score for input query structures: 0.884

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.913
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.532

Model 14

 Final Recall-score for input query structures: 0.945
 Final Precision-score for input query structures: 0.884

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.914
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.538

Model 15

 Final Recall-score for input query structures: 0.944
 Final Precision-score for input query structures: 0.892

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.917
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.554

Model 16

 Final Recall-score for input query structures: 0.943
 Final Precision-score for input query structures: 0.898

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.92
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.57

Model 17

 Final Recall-score for input query structures: 0.945
 Final Precision-score for input query structures: 0.886

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.915
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.543

Model 18

 Final Recall-score for input query structures: 0.945
 Final Precision-score for input query structures: 0.891

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

 Final Recall-score for freely-rotating-chain model: 0.708
 Final Precision-score for freely-rotating-chain model: 0.956

 Summary:
 F-score of input query structures:      0.917
 F-score of ideal true structures:       1
 F-score of freely-rotating-chain model: 0.814

 DP-Score: 0.554

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

NOESY_Assign:
      User CPU Time:       54.2 sec.
      Syst CPU Time:       1.01 sec.
Other Processes:
      User CPU Time:       0.71 sec.
      Syst CPU Time:       0.05 sec.

Total Elapsed Time:         56 sec. 
