*HEADER    DE NOVO PROTEIN                         20-MAY-11   2LDA              
*TITLE     SOLUTION STRUCTURE OF THE ESTROGEN RECEPTOR-BINDING STAPLED PEPTIDE   
*TITLE    2 SP2 (AC-HKXLHQXLQDS-NH2)                                             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ESTROGEN RECEPTOR-BINDING STAPLED PEPTIDE SP2;             
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES                                                       
*KEYWDS    DE NOVO PROTEIN                                                       
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    C.PHILLIPS, R.BAZIN, A.BENT, N.DAVIES, R.MOORE, A.PANNIFER,           
*AUTHOR   2 A.PICKFORD, S.PRIOR, C.READ, L.ROBERTS, M.SCHADE, A.SCOTT, D.BROWN,  
*AUTHOR   3 B.XU, S.IRVING                                                       
*REVDAT   2   15-NOV-23 2LDA    1                                                
*REVDAT   1   06-JUL-11 2LDA    0                                                


! File: p145c_intraresidue.txt
! Description: intraresidue NOE restraints from NMRSwarm calculation in X-PLOR/CNS format.
! Note: the force value following each entry describes the individual weighting applied
!       to that restraint. This value is a measure of the confidence of the NOE distance
!       restraint assignment. Individual force constants are not available in X-PLOR/CNS.
! Disclaimer: these restraints have not been tested in either X-PLOR or CNS.

assign (residue 1 and name HN) (residue 1 and name HA) 0.0 1.8 2.9718 ! force: 0.359895
assign (residue 1 and name HN) (residue 1 and name HB1) 0.0 1.8 3.73171 ! force: 0.126515
assign (residue 1 and name HA) (residue 1 and name HB1) 0.0 1.8 3.11628 ! force: 0.436414
assign (residue 1 and name HN) (residue 1 and name HB2) 0.0 1.8 2.73536 ! force: 0.256737
assign (residue 1 and name HA) (residue 1 and name HB2) 0.0 1.8 3.10728 ! force: 0.289599
assign (residue 1 and name HB1) (residue 1 and name HB2) 0.0 1.8 1.8558 ! force: 0.0928691
assign (residue 1 and name HA) (residue 1 and name HD2) 0.0 1.8 4.46033 ! force: 0.24323
assign (residue 1 and name HB1) (residue 1 and name HD2) 0.0 1.8 3.71303 ! force: 0.0775131
assign (residue 1 and name HB2) (residue 1 and name HD2) 0.0 1.8 3.79663 ! force: 0.133713
assign (residue 1 and name HD2) (residue 1 and name HE1) 0.0 1.8 4.34318 ! force: 0.123353
assign (residue 2 and name HN) (residue 2 and name HA) 0.0 1.8 2.95217 ! force: 0.156394
assign (residue 2 and name HN) (residue 2 and name HB1) 0.0 1.8 2.91468 ! force: 0.213807
assign (residue 2 and name HA) (residue 2 and name HB1) 0.0 1.8 2.80865 ! force: 0.0666185
assign (residue 2 and name HN) (residue 2 and name HB2) 0.0 1.8 3.74508 ! force: 0.409005
assign (residue 2 and name HA) (residue 2 and name HB2) 0.0 1.8 3.0571 ! force: 0.128017
assign (residue 2 and name HB1) (residue 2 and name HB2) 0.0 1.8 1.85 ! force: 0.0689932
assign (residue 2 and name HN) (residue 2 and name HG1) 0.0 1.8 4.08078 ! force: 0.287867
assign (residue 2 and name HA) (residue 2 and name HG1) 0.0 1.8 3.65734 ! force: 0.155914
assign (residue 2 and name HB1) (residue 2 and name HG1) 0.0 1.8 3.10403 ! force: 0.0584289
assign (residue 2 and name HB2) (residue 2 and name HG1) 0.0 1.8 2.70637 ! force: 0.117562
assign (residue 2 and name HN) (residue 2 and name HG2) 0.0 1.8 3.69964 ! force: 0.370271
assign (residue 2 and name HA) (residue 2 and name HG2) 0.0 1.8 3.91966 ! force: 0.118087
assign (residue 2 and name HB1) (residue 2 and name HG2) 0.0 1.8 2.5981 ! force: 0.0637188
assign (residue 2 and name HB2) (residue 2 and name HG2) 0.0 1.8 3.09803 ! force: 0.163765
assign (residue 2 and name HN) (residue 2 and name HD#) 0.0 1.8 4.33937 ! force: 0.303136
assign (residue 2 and name HA) (residue 2 and name HD#) 0.0 1.8 3.94478 ! force: 0.122779
assign (residue 2 and name HB2) (residue 2 and name HD#) 0.0 1.8 2.54589 ! force: 0.0672591
assign (residue 2 and name HG1) (residue 2 and name HD#) 0.0 1.8 2.4745 ! force: 0.110534
assign (residue 2 and name HG2) (residue 2 and name HD#) 0.0 1.8 2.43481 ! force: 0.0778372
assign (residue 2 and name HB2) (residue 2 and name HE1) 0.0 1.8 4.77966 ! force: 0.055283
assign (residue 2 and name HG1) (residue 2 and name HE1) 0.0 1.8 3.76553 ! force: 0.0937007
assign (residue 2 and name HG2) (residue 2 and name HE1) 0.0 1.8 4.35393 ! force: 0.183584
assign (residue 2 and name HD#) (residue 2 and name HE1) 0.0 1.8 2.44065 ! force: 0.0441526
assign (residue 2 and name HB1) (residue 2 and name HE2) 0.0 1.8 4.67831 ! force: 0.0242631
assign (residue 2 and name HB2) (residue 2 and name HE2) 0.0 1.8 4.87333 ! force: 0.053574
assign (residue 2 and name HG1) (residue 2 and name HE2) 0.0 1.8 3.72647 ! force: 0.095053
assign (residue 2 and name HG2) (residue 2 and name HE2) 0.0 1.8 3.87855 ! force: 0.184115
assign (residue 2 and name HD#) (residue 2 and name HE2) 0.0 1.8 2.46464 ! force: 0.0434514
assign (residue 2 and name HE1) (residue 2 and name HE2) 0.0 1.8 1.86412 ! force: 0.0796631
assign (residue 3 and name HN) (residue 3 and name HB11) 0.0 1.8 2.70712 ! force: 0.203696
assign (residue 3 and name HN) (residue 3 and name HB12) 0.0 1.8 2.72779 ! force: 0.262436
assign (residue 3 and name HB11) (residue 3 and name HB12) 0.0 1.8 1.84298 ! force: 0.035203
assign (residue 3 and name HN) (residue 3 and name HB2#) 0.0 1.8 2.9347 ! force: 0.31137
assign (residue 3 and name HB11) (residue 3 and name HB2#) 0.0 1.8 3.28878 ! force: 0.0843644
assign (residue 3 and name HB12) (residue 3 and name HB2#) 0.0 1.8 2.64077 ! force: 0.142549
assign (residue 3 and name HN) (residue 3 and name HG11) 0.0 1.8 4.67143 ! force: 0.21498
assign (residue 3 and name HB11) (residue 3 and name HG11) 0.0 1.8 2.72875 ! force: 0.18298
assign (residue 3 and name HB12) (residue 3 and name HG11) 0.0 1.8 2.56869 ! force: 0.228599
assign (residue 3 and name HB2#) (residue 3 and name HG11) 0.0 1.8 3.51505 ! force: 0.0635433
assign (residue 3 and name HN) (residue 3 and name HG12) 0.0 1.8 4.63906 ! force: 0.138381
assign (residue 3 and name HB11) (residue 3 and name HG12) 0.0 1.8 3.12622 ! force: 0.0258698
assign (residue 3 and name HB12) (residue 3 and name HG12) 0.0 1.8 2.67474 ! force: 0.022084
assign (residue 3 and name HG11) (residue 3 and name HG12) 0.0 1.8 1.86901 ! force: 0.0631139
assign (residue 3 and name HB11) (residue 3 and name HD11) 0.0 1.8 2.95488 ! force: 0.0230713
assign (residue 3 and name HB12) (residue 3 and name HD11) 0.0 1.8 3.88116 ! force: 0.0303897
assign (residue 3 and name HB2#) (residue 3 and name HD11) 0.0 1.8 3.56606 ! force: 0.0772124
assign (residue 3 and name HG11) (residue 3 and name HD11) 0.0 1.8 3.05707 ! force: 0.182094
assign (residue 3 and name HG12) (residue 3 and name HD11) 0.0 1.8 2.52251 ! force: 0.0191554
assign (residue 3 and name HN) (residue 3 and name HD12) 0.0 1.8 4.78469 ! force: 0.586271
assign (residue 3 and name HB11) (residue 3 and name HD12) 0.0 1.8 2.61332 ! force: 0.0643283
assign (residue 3 and name HB2#) (residue 3 and name HD12) 0.0 1.8 3.82462 ! force: 0.304246
assign (residue 3 and name HG11) (residue 3 and name HD12) 0.0 1.8 2.80428 ! force: 0.401794
assign (residue 3 and name HG12) (residue 3 and name HD12) 0.0 1.8 3.09093 ! force: 0.0685871
assign (residue 3 and name HD11) (residue 3 and name HD12) 0.0 1.8 1.84246 ! force: 0.0565007
assign (residue 3 and name HB11) (residue 3 and name HE1) 0.0 1.8 4.80961 ! force: 0.197006
assign (residue 3 and name HB12) (residue 3 and name HE1) 0.0 1.8 4.96199 ! force: 0.173448
assign (residue 3 and name HG11) (residue 3 and name HE1) 0.0 1.8 3.54978 ! force: 0.864457
assign (residue 3 and name HG12) (residue 3 and name HE1) 0.0 1.8 3.20166 ! force: 0.128643
assign (residue 3 and name HD11) (residue 3 and name HE1) 0.0 1.8 3.03819 ! force: 0.185663
assign (residue 3 and name HD12) (residue 3 and name HE1) 0.0 1.8 3.01553 ! force: 0.38846
assign (residue 4 and name HN) (residue 4 and name HA) 0.0 1.8 2.86657 ! force: 0.116105
assign (residue 4 and name HN) (residue 4 and name HB1) 0.0 1.8 2.92805 ! force: 0.0715111
assign (residue 4 and name HA) (residue 4 and name HB1) 0.0 1.8 3.10632 ! force: 0.0675119
assign (residue 4 and name HN) (residue 4 and name HB2) 0.0 1.8 2.72595 ! force: 0.177255
assign (residue 4 and name HA) (residue 4 and name HB2) 0.0 1.8 2.76424 ! force: 0.186064
assign (residue 4 and name HB1) (residue 4 and name HB2) 0.0 1.8 1.84607 ! force: 0.023477
assign (residue 4 and name HN) (residue 4 and name HG) 0.0 1.8 4.67415 ! force: 0.0821295
assign (residue 4 and name HA) (residue 4 and name HG) 0.0 1.8 3.93605 ! force: 0.0780104
assign (residue 4 and name HB2) (residue 4 and name HG) 0.0 1.8 2.87818 ! force: 0.0360765
assign (residue 4 and name HN) (residue 4 and name HD1#) 0.0 1.8 3.94734 ! force: 0.0998295
assign (residue 4 and name HA) (residue 4 and name HD1#) 0.0 1.8 3.20293 ! force: 0.102252
assign (residue 4 and name HB1) (residue 4 and name HD1#) 0.0 1.8 2.63965 ! force: 0.0178937
assign (residue 4 and name HB2) (residue 4 and name HD1#) 0.0 1.8 3.37998 ! force: 0.1015
assign (residue 4 and name HG) (residue 4 and name HD1#) 0.0 1.8 2.21109 ! force: 0.0181007
assign (residue 4 and name HN) (residue 4 and name HD2#) 0.0 1.8 4.42308 ! force: 0.170962
assign (residue 4 and name HA) (residue 4 and name HD2#) 0.0 1.8 3.4917 ! force: 0.166538
assign (residue 4 and name HB1) (residue 4 and name HD2#) 0.0 1.8 3.34205 ! force: 0.0278447
assign (residue 4 and name HB2) (residue 4 and name HD2#) 0.0 1.8 2.53459 ! force: 0.16305
assign (residue 4 and name HG) (residue 4 and name HD2#) 0.0 1.8 2.19819 ! force: 0.0283429
assign (residue 5 and name HN) (residue 5 and name HA) 0.0 1.8 2.99147 ! force: 0.321364
assign (residue 5 and name HN) (residue 5 and name HB#) 0.0 1.8 2.47933 ! force: 0.341474
assign (residue 5 and name HA) (residue 5 and name HB#) 0.0 1.8 2.59412 ! force: 0.504596
assign (residue 5 and name HN) (residue 5 and name HD2) 0.0 1.8 4.85198 ! force: 0.226556
assign (residue 5 and name HA) (residue 5 and name HD2) 0.0 1.8 4.30782 ! force: 0.591116
assign (residue 5 and name HB#) (residue 5 and name HD2) 0.0 1.8 3.32936 ! force: 0.610983
assign (residue 5 and name HB#) (residue 5 and name HE1) 0.0 1.8 4.65181 ! force: 0.33167
assign (residue 5 and name HD2) (residue 5 and name HE1) 0.0 1.8 4.34096 ! force: 0.116874
assign (residue 6 and name HN) (residue 6 and name HA) 0.0 1.8 2.95022 ! force: 0.222019
assign (residue 6 and name HN) (residue 6 and name HB1) 0.0 1.8 2.84213 ! force: 0.224707
assign (residue 6 and name HA) (residue 6 and name HB1) 0.0 1.8 2.93105 ! force: 0.0942829
assign (residue 6 and name HN) (residue 6 and name HB2) 0.0 1.8 2.92644 ! force: 0.752014
assign (residue 6 and name HA) (residue 6 and name HB2) 0.0 1.8 3.06323 ! force: 0.333122
assign (residue 6 and name HB1) (residue 6 and name HB2) 0.0 1.8 1.85099 ! force: 0.0977054
assign (residue 6 and name HN) (residue 6 and name HG1) 0.0 1.8 4.07641 ! force: 0.424434
assign (residue 6 and name HA) (residue 6 and name HG1) 0.0 1.8 3.78414 ! force: 0.216725
assign (residue 6 and name HB1) (residue 6 and name HG1) 0.0 1.8 2.66113 ! force: 0.0989655
assign (residue 6 and name HN) (residue 6 and name HG2) 0.0 1.8 3.51075 ! force: 0.483449
assign (residue 6 and name HA) (residue 6 and name HG2) 0.0 1.8 2.82842 ! force: 0.143945
assign (residue 6 and name HB1) (residue 6 and name HG2) 0.0 1.8 3.09256 ! force: 0.0902354
assign (residue 6 and name HB2) (residue 6 and name HG2) 0.0 1.8 3.10499 ! force: 0.217193
assign (residue 6 and name HB1) (residue 6 and name HE21) 0.0 1.8 4.49448 ! force: 0.0536121
assign (residue 6 and name HB2) (residue 6 and name HE21) 0.0 1.8 4.49671 ! force: 0.141456
assign (residue 6 and name HG1) (residue 6 and name HE21) 0.0 1.8 3.65198 ! force: 0.0344908
assign (residue 6 and name HG2) (residue 6 and name HE21) 0.0 1.8 3.35616 ! force: 0.0258697
assign (residue 6 and name HB1) (residue 6 and name HE22) 0.0 1.8 4.37966 ! force: 0.229006
assign (residue 6 and name HB2) (residue 6 and name HE22) 0.0 1.8 4.73223 ! force: 0.747511
assign (residue 6 and name HG1) (residue 6 and name HE22) 0.0 1.8 4.02604 ! force: 0.550029
assign (residue 6 and name HG2) (residue 6 and name HE22) 0.0 1.8 3.54719 ! force: 0.444336
assign (residue 6 and name HE21) (residue 6 and name HE22) 0.0 1.8 1.82672 ! force: 0.203068
assign (residue 7 and name HN) (residue 7 and name HB11) 0.0 1.8 3.51614 ! force: 0.137088
assign (residue 7 and name HN) (residue 7 and name HB12) 0.0 1.8 2.86019 ! force: 0.213748
assign (residue 7 and name HB11) (residue 7 and name HB12) 0.0 1.8 1.84417 ! force: 0.0195936
assign (residue 7 and name HN) (residue 7 and name HB2#) 0.0 1.8 3.11723 ! force: 0.302448
assign (residue 7 and name HB11) (residue 7 and name HB2#) 0.0 1.8 2.55911 ! force: 0.0416841
assign (residue 7 and name HB12) (residue 7 and name HB2#) 0.0 1.8 3.33891 ! force: 0.0895227
assign (residue 7 and name HN) (residue 7 and name HG11) 0.0 1.8 3.37051 ! force: 0.235087
assign (residue 7 and name HB11) (residue 7 and name HG11) 0.0 1.8 3.10209 ! force: 0.0517447
assign (residue 7 and name HB12) (residue 7 and name HG11) 0.0 1.8 2.94845 ! force: 0.0492183
assign (residue 7 and name HN) (residue 7 and name HG12) 0.0 1.8 3.42211 ! force: 0.355267
assign (residue 7 and name HB11) (residue 7 and name HG12) 0.0 1.8 2.67656 ! force: 0.0795154
assign (residue 7 and name HB12) (residue 7 and name HG12) 0.0 1.8 2.98183 ! force: 0.0729986
assign (residue 7 and name HB2#) (residue 7 and name HG12) 0.0 1.8 3.14783 ! force: 0.0491349
assign (residue 7 and name HG11) (residue 7 and name HG12) 0.0 1.8 1.85346 ! force: 0.0552514
assign (residue 7 and name HN) (residue 7 and name HD11) 0.0 1.8 4.70028 ! force: 0.103871
assign (residue 7 and name HB12) (residue 7 and name HD11) 0.0 1.8 3.32768 ! force: 0.0163293
assign (residue 7 and name HB2#) (residue 7 and name HD11) 0.0 1.8 4.36446 ! force: 0.0392445
assign (residue 7 and name HG11) (residue 7 and name HD11) 0.0 1.8 2.98376 ! force: 0.0372559
assign (residue 7 and name HG12) (residue 7 and name HD11) 0.0 1.8 2.84463 ! force: 0.057436
assign (residue 7 and name HN) (residue 7 and name HD12) 0.0 1.8 4.38758 ! force: 0.198654
assign (residue 7 and name HB11) (residue 7 and name HD12) 0.0 1.8 3.45301 ! force: 0.017205
assign (residue 7 and name HB2#) (residue 7 and name HD12) 0.0 1.8 3.54498 ! force: 0.0783217
assign (residue 7 and name HG11) (residue 7 and name HD12) 0.0 1.8 2.33376 ! force: 0.04372
assign (residue 7 and name HG12) (residue 7 and name HD12) 0.0 1.8 3.01005 ! force: 0.0649195
assign (residue 7 and name HD11) (residue 7 and name HD12) 0.0 1.8 1.83819 ! force: 0.0148072
assign (residue 7 and name HB11) (residue 7 and name HE1) 0.0 1.8 3.91586 ! force: 0.128067
assign (residue 7 and name HB12) (residue 7 and name HE1) 0.0 1.8 4.90117 ! force: 0.210103
assign (residue 7 and name HB2#) (residue 7 and name HE1) 0.0 1.8 4.13387 ! force: 0.208909
assign (residue 7 and name HG11) (residue 7 and name HE1) 0.0 1.8 3.27223 ! force: 0.252184
assign (residue 7 and name HG12) (residue 7 and name HE1) 0.0 1.8 4.18563 ! force: 0.367531
assign (residue 7 and name HD11) (residue 7 and name HE1) 0.0 1.8 2.9015 ! force: 0.131198
assign (residue 7 and name HD12) (residue 7 and name HE1) 0.0 1.8 2.99965 ! force: 0.183147
assign (residue 8 and name HN) (residue 8 and name HA) 0.0 1.8 2.92449 ! force: 0.171622
assign (residue 8 and name HN) (residue 8 and name HB1) 0.0 1.8 3.14718 ! force: 0.205752
assign (residue 8 and name HA) (residue 8 and name HB1) 0.0 1.8 3.11144 ! force: 0.0705982
assign (residue 8 and name HN) (residue 8 and name HB2) 0.0 1.8 2.64667 ! force: 0.257167
assign (residue 8 and name HA) (residue 8 and name HB2) 0.0 1.8 2.95018 ! force: 0.0786387
assign (residue 8 and name HB1) (residue 8 and name HB2) 0.0 1.8 1.84894 ! force: 0.034659
assign (residue 8 and name HN) (residue 8 and name HG) 0.0 1.8 4.63956 ! force: 0.190823
assign (residue 8 and name HA) (residue 8 and name HG) 0.0 1.8 3.86197 ! force: 0.0551958
assign (residue 8 and name HB1) (residue 8 and name HG) 0.0 1.8 2.70715 ! force: 0.0285933
assign (residue 8 and name HN) (residue 8 and name HD1#) 0.0 1.8 4.54092 ! force: 0.28261
assign (residue 8 and name HA) (residue 8 and name HD1#) 0.0 1.8 3.0118 ! force: 0.12257
assign (residue 8 and name HB1) (residue 8 and name HD1#) 0.0 1.8 2.66293 ! force: 0.0759435
assign (residue 8 and name HB2) (residue 8 and name HD1#) 0.0 1.8 3.38449 ! force: 0.0450765
assign (residue 8 and name HG) (residue 8 and name HD1#) 0.0 1.8 2.21179 ! force: 0.0417433
assign (residue 8 and name HN) (residue 8 and name HD2#) 0.0 1.8 3.90655 ! force: 0.196463
assign (residue 8 and name HA) (residue 8 and name HD2#) 0.0 1.8 3.67187 ! force: 0.102452
assign (residue 8 and name HB1) (residue 8 and name HD2#) 0.0 1.8 3.33469 ! force: 0.0278244
assign (residue 8 and name HB2) (residue 8 and name HD2#) 0.0 1.8 2.50579 ! force: 0.0286641
assign (residue 8 and name HG) (residue 8 and name HD2#) 0.0 1.8 2.20594 ! force: 0.0253401
assign (residue 8 and name HD1#) (residue 8 and name HD2#) 0.0 1.8 2.16194 ! force: 0.0104506
assign (residue 9 and name HN) (residue 9 and name HA) 0.0 1.8 2.98296 ! force: 0.215791
assign (residue 9 and name HN) (residue 9 and name HB1) 0.0 1.8 3.73794 ! force: 0.0905419
assign (residue 9 and name HA) (residue 9 and name HB1) 0.0 1.8 2.86832 ! force: 0.0686633
assign (residue 9 and name HN) (residue 9 and name HB2) 0.0 1.8 2.92377 ! force: 0.232637
assign (residue 9 and name HA) (residue 9 and name HB2) 0.0 1.8 3.05501 ! force: 0.114526
assign (residue 9 and name HB1) (residue 9 and name HB2) 0.0 1.8 1.85614 ! force: 0.0311047
assign (residue 9 and name HN) (residue 9 and name HG#) 0.0 1.8 3.1816 ! force: 0.318456
assign (residue 9 and name HA) (residue 9 and name HG#) 0.0 1.8 3.00041 ! force: 0.0996407
assign (residue 9 and name HB1) (residue 9 and name HG#) 0.0 1.8 2.45536 ! force: 0.0733599
assign (residue 9 and name HB2) (residue 9 and name HG#) 0.0 1.8 2.42811 ! force: 0.146129
assign (residue 9 and name HB1) (residue 9 and name HE21) 0.0 1.8 4.51775 ! force: 0.0582115
assign (residue 9 and name HB2) (residue 9 and name HE21) 0.0 1.8 4.76675 ! force: 0.106963
assign (residue 9 and name HG#) (residue 9 and name HE21) 0.0 1.8 2.80824 ! force: 0.0176296
assign (residue 9 and name HG#) (residue 9 and name HE22) 0.0 1.8 3.6127 ! force: 0.354014
assign (residue 9 and name HE21) (residue 9 and name HE22) 0.0 1.8 1.82871 ! force: 0.228494
assign (residue 10 and name HN) (residue 10 and name HA) 0.0 1.8 2.94875 ! force: 0.464755
assign (residue 10 and name HN) (residue 10 and name HB1) 0.0 1.8 2.89686 ! force: 0.91924
assign (residue 10 and name HA) (residue 10 and name HB1) 0.0 1.8 3.13551 ! force: 0.294727
assign (residue 10 and name HN) (residue 10 and name HB2) 0.0 1.8 3.24211 ! force: 0.683246
assign (residue 10 and name HA) (residue 10 and name HB2) 0.0 1.8 3.08912 ! force: 0.309327
assign (residue 10 and name HB1) (residue 10 and name HB2) 0.0 1.8 1.85753 ! force: 0.542781
assign (residue 11 and name HN) (residue 11 and name HA) 0.0 1.8 3.01581 ! force: 0.172111
assign (residue 11 and name HN) (residue 11 and name HB1) 0.0 1.8 3.10996 ! force: 0.199
assign (residue 11 and name HA) (residue 11 and name HB1) 0.0 1.8 2.91001 ! force: 0.163566
assign (residue 11 and name HN) (residue 11 and name HB2) 0.0 1.8 3.71317 ! force: 0.107194
assign (residue 11 and name HA) (residue 11 and name HB2) 0.0 1.8 3.13018 ! force: 0.0942472
assign (residue 11 and name HB1) (residue 11 and name HB2) 0.0 1.8 1.86171 ! force: 0.0107708
assign (residue 12 and name HN1) (residue 12 and name HN2) 0.0 1.8 1.82648 ! force: 0.491665
! File: p145c_long-range.txt
! Description: long-range NOE restraints from NMRSwarm calculation in X-PLOR/CNS format.
! Note: the force value following each entry describes the individual weighting applied
!       to that restraint. This value is a measure of the confidence of the NOE distance
!       restraint assignment. Individual force constants are not available in X-PLOR/CNS.
! Disclaimer: these restraints have not been tested in either X-PLOR or CNS.

! File: p145c_sequential.txt
! Description: sequential NOE restraints from NMRSwarm calculation in X-PLOR/CNS format.
! Note: the force value following each entry describes the individual weighting applied
!       to that restraint. This value is a measure of the confidence of the NOE distance
!       restraint assignment. Individual force constants are not available in X-PLOR/CNS.
! Disclaimer: these restraints have not been tested in either X-PLOR or CNS.

assign (residue 0 and name HB#) (residue 1 and name HN) 0.0 1.8 2.3592 ! force: 0.120749
assign (residue 0 and name HB#) (residue 1 and name HA) 0.0 1.8 3.91432 ! force: 0.245048
assign (residue 0 and name HB#) (residue 1 and name HB1) 0.0 1.8 4.57768 ! force: 0.148655
assign (residue 0 and name HB#) (residue 1 and name HB2) 0.0 1.8 4.25246 ! force: 0.126419
assign (residue 1 and name HA) (residue 2 and name HN) 0.0 1.8 3.60838 ! force: 0.233742
assign (residue 1 and name HB1) (residue 2 and name HN) 0.0 1.8 3.88351 ! force: 0.329053
assign (residue 1 and name HB2) (residue 2 and name HN) 0.0 1.8 4.09321 ! force: 0.297859
assign (residue 1 and name HA) (residue 2 and name HA) 0.0 1.8 4.95886 ! force: 0.102604
assign (residue 1 and name HB1) (residue 2 and name HA) 0.0 1.8 4.58699 ! force: 0.194763
assign (residue 1 and name HB1) (residue 2 and name HG2) 0.0 1.8 4.88735 ! force: 0.0467509
assign (residue 2 and name HN) (residue 3 and name HN) 0.0 1.8 3.30808 ! force: 0.676557
assign (residue 2 and name HA) (residue 3 and name HN) 0.0 1.8 3.70423 ! force: 0.207329
assign (residue 2 and name HB1) (residue 3 and name HN) 0.0 1.8 4.36195 ! force: 0.196172
assign (residue 2 and name HB2) (residue 3 and name HN) 0.0 1.8 3.48056 ! force: 0.393037
assign (residue 2 and name HG1) (residue 3 and name HN) 0.0 1.8 4.78311 ! force: 0.267667
assign (residue 2 and name HD#) (residue 3 and name HN) 0.0 1.8 4.94282 ! force: 0.249545
assign (residue 2 and name HG1) (residue 3 and name HB11) 0.0 1.8 4.88187 ! force: 0.0591177
assign (residue 2 and name HB2) (residue 3 and name HB12) 0.0 1.8 4.88939 ! force: 0.0635146
assign (residue 2 and name HN) (residue 3 and name HB2#) 0.0 1.8 4.96127 ! force: 0.27557
assign (residue 2 and name HA) (residue 3 and name HB2#) 0.0 1.8 4.51438 ! force: 0.1142
assign (residue 2 and name HB1) (residue 3 and name HB2#) 0.0 1.8 3.31053 ! force: 0.0806
assign (residue 2 and name HB2) (residue 3 and name HB2#) 0.0 1.8 3.5953 ! force: 0.155353
assign (residue 2 and name HD#) (residue 3 and name HB2#) 0.0 1.8 4.83796 ! force: 0.131582
assign (residue 3 and name HN) (residue 4 and name HN) 0.0 1.8 3.29044 ! force: 0.32043
assign (residue 3 and name HB11) (residue 4 and name HN) 0.0 1.8 2.93663 ! force: 0.113409
assign (residue 3 and name HB12) (residue 4 and name HN) 0.0 1.8 3.87384 ! force: 0.118573
assign (residue 3 and name HB2#) (residue 4 and name HN) 0.0 1.8 3.90937 ! force: 0.168068
assign (residue 3 and name HG11) (residue 4 and name HN) 0.0 1.8 4.35767 ! force: 0.345945
assign (residue 3 and name HG12) (residue 4 and name HN) 0.0 1.8 4.52926 ! force: 0.0555935
assign (residue 3 and name HD11) (residue 4 and name HN) 0.0 1.8 3.66807 ! force: 0.104179
assign (residue 3 and name HD12) (residue 4 and name HN) 0.0 1.8 3.473 ! force: 0.251761
assign (residue 3 and name HB11) (residue 4 and name HA) 0.0 1.8 4.2226 ! force: 0.139819
assign (residue 3 and name HB2#) (residue 4 and name HA) 0.0 1.8 4.79166 ! force: 0.167645
assign (residue 3 and name HD11) (residue 4 and name HA) 0.0 1.8 3.36253 ! force: 0.0861782
assign (residue 3 and name HD12) (residue 4 and name HA) 0.0 1.8 3.0712 ! force: 0.293405
assign (residue 3 and name HB11) (residue 4 and name HB1) 0.0 1.8 4.86464 ! force: 0.0327127
assign (residue 3 and name HD11) (residue 4 and name HB1) 0.0 1.8 4.65514 ! force: 0.0228036
assign (residue 3 and name HB11) (residue 4 and name HB2) 0.0 1.8 4.06196 ! force: 0.0385223
assign (residue 3 and name HD12) (residue 4 and name HB2) 0.0 1.8 3.58613 ! force: 0.187563
assign (residue 3 and name HD11) (residue 4 and name HD1#) 0.0 1.8 4.98658 ! force: 0.023627
assign (residue 3 and name HD12) (residue 4 and name HD1#) 0.0 1.8 3.43895 ! force: 0.126297
assign (residue 3 and name HE1) (residue 4 and name HD1#) 0.0 1.8 4.06285 ! force: 0.125123
assign (residue 3 and name HD11) (residue 4 and name HD2#) 0.0 1.8 4.69307 ! force: 0.0555432
assign (residue 3 and name HD12) (residue 4 and name HD2#) 0.0 1.8 4.55483 ! force: 0.178236
assign (residue 4 and name HA) (residue 5 and name HN) 0.0 1.8 3.63823 ! force: 0.203453
assign (residue 4 and name HB1) (residue 5 and name HN) 0.0 1.8 3.34134 ! force: 0.116198
assign (residue 4 and name HB2) (residue 5 and name HN) 0.0 1.8 4.34301 ! force: 0.302381
assign (residue 4 and name HD1#) (residue 5 and name HN) 0.0 1.8 4.01512 ! force: 0.196895
assign (residue 4 and name HD2#) (residue 5 and name HN) 0.0 1.8 4.97233 ! force: 0.308762
assign (residue 4 and name HA) (residue 5 and name HA) 0.0 1.8 4.96674 ! force: 0.266865
assign (residue 4 and name HB1) (residue 5 and name HA) 0.0 1.8 4.23601 ! force: 0.181353
assign (residue 4 and name HD2#) (residue 5 and name HA) 0.0 1.8 4.95975 ! force: 0.526423
assign (residue 4 and name HN) (residue 5 and name HB#) 0.0 1.8 4.65369 ! force: 0.214594
assign (residue 4 and name HB1) (residue 5 and name HB#) 0.0 1.8 4.46595 ! force: 0.177197
assign (residue 5 and name HN) (residue 6 and name HN) 0.0 1.8 2.91305 ! force: 0.548767
assign (residue 5 and name HA) (residue 6 and name HN) 0.0 1.8 3.65816 ! force: 0.644371
assign (residue 5 and name HB#) (residue 6 and name HN) 0.0 1.8 3.11285 ! force: 0.921703
assign (residue 5 and name HD2) (residue 6 and name HN) 0.0 1.8 4.97847 ! force: 0.487829
assign (residue 5 and name HA) (residue 6 and name HA) 0.0 1.8 4.98193 ! force: 0.0547566
assign (residue 5 and name HB#) (residue 6 and name HA) 0.0 1.8 4.11829 ! force: 0.406364
assign (residue 5 and name HN) (residue 6 and name HB2) 0.0 1.8 4.68783 ! force: 0.398404
assign (residue 5 and name HB#) (residue 6 and name HB2) 0.0 1.8 4.66623 ! force: 0.804263
assign (residue 5 and name HB#) (residue 6 and name HG2) 0.0 1.8 4.7647 ! force: 0.421249
assign (residue 6 and name HN) (residue 7 and name HN) 0.0 1.8 3.04245 ! force: 0.794553
assign (residue 6 and name HA) (residue 7 and name HN) 0.0 1.8 3.70501 ! force: 0.190781
assign (residue 6 and name HB1) (residue 7 and name HN) 0.0 1.8 3.2415 ! force: 0.195568
assign (residue 6 and name HB2) (residue 7 and name HN) 0.0 1.8 3.15098 ! force: 0.699688
assign (residue 6 and name HG2) (residue 7 and name HN) 0.0 1.8 4.58168 ! force: 0.244916
assign (residue 6 and name HN) (residue 7 and name HB2#) 0.0 1.8 4.97654 ! force: 0.370528
assign (residue 6 and name HA) (residue 7 and name HB2#) 0.0 1.8 4.47261 ! force: 0.130364
assign (residue 6 and name HB1) (residue 7 and name HB2#) 0.0 1.8 3.15644 ! force: 0.0892152
assign (residue 6 and name HB2) (residue 7 and name HB2#) 0.0 1.8 3.97352 ! force: 0.348352
assign (residue 6 and name HB1) (residue 7 and name HG11) 0.0 1.8 4.20867 ! force: 0.0478142
assign (residue 6 and name HB2) (residue 7 and name HG11) 0.0 1.8 4.22536 ! force: 0.282822
assign (residue 6 and name HG2) (residue 7 and name HG11) 0.0 1.8 4.91663 ! force: 0.150403
assign (residue 6 and name HN) (residue 7 and name HG12) 0.0 1.8 4.58131 ! force: 0.388754
assign (residue 6 and name HB2) (residue 7 and name HG12) 0.0 1.8 4.51363 ! force: 0.357211
assign (residue 6 and name HN) (residue 7 and name HD11) 0.0 1.8 4.30749 ! force: 0.0767429
assign (residue 6 and name HB2) (residue 7 and name HD11) 0.0 1.8 3.99259 ! force: 0.038768
assign (residue 6 and name HN) (residue 7 and name HD12) 0.0 1.8 4.3179 ! force: 0.254725
assign (residue 7 and name HN) (residue 8 and name HN) 0.0 1.8 3.16692 ! force: 0.686281
assign (residue 7 and name HB11) (residue 8 and name HN) 0.0 1.8 3.88245 ! force: 0.190122
assign (residue 7 and name HB12) (residue 8 and name HN) 0.0 1.8 2.88177 ! force: 0.183404
assign (residue 7 and name HB2#) (residue 8 and name HN) 0.0 1.8 3.72884 ! force: 0.24973
assign (residue 7 and name HG11) (residue 8 and name HN) 0.0 1.8 4.59088 ! force: 0.222268
assign (residue 7 and name HG12) (residue 8 and name HN) 0.0 1.8 4.22111 ! force: 0.309939
assign (residue 7 and name HD11) (residue 8 and name HN) 0.0 1.8 4.76704 ! force: 0.117822
assign (residue 7 and name HB11) (residue 8 and name HA) 0.0 1.8 4.70136 ! force: 0.0866987
assign (residue 7 and name HB12) (residue 8 and name HA) 0.0 1.8 4.0896 ! force: 0.0738895
assign (residue 7 and name HB2#) (residue 8 and name HA) 0.0 1.8 4.79071 ! force: 0.088329
assign (residue 7 and name HN) (residue 8 and name HB2) 0.0 1.8 4.58018 ! force: 0.200569
assign (residue 7 and name HB12) (residue 8 and name HB2) 0.0 1.8 4.14901 ! force: 0.0471651
assign (residue 7 and name HB12) (residue 8 and name HD1#) 0.0 1.8 4.7069 ! force: 0.0966
assign (residue 8 and name HA) (residue 9 and name HN) 0.0 1.8 3.63564 ! force: 0.185492
assign (residue 8 and name HB1) (residue 9 and name HN) 0.0 1.8 3.1933 ! force: 0.222949
assign (residue 8 and name HB2) (residue 9 and name HN) 0.0 1.8 4.26925 ! force: 0.263544
assign (residue 8 and name HG) (residue 9 and name HN) 0.0 1.8 4.35486 ! force: 0.199581
assign (residue 8 and name HD1#) (residue 9 and name HN) 0.0 1.8 4.13274 ! force: 0.294017
assign (residue 8 and name HD2#) (residue 9 and name HN) 0.0 1.8 4.98271 ! force: 0.239875
assign (residue 8 and name HB1) (residue 9 and name HA) 0.0 1.8 4.38828 ! force: 0.0741182
assign (residue 8 and name HD2#) (residue 9 and name HA) 0.0 1.8 4.52138 ! force: 0.112396
assign (residue 8 and name HB1) (residue 9 and name HB2) 0.0 1.8 4.77084 ! force: 0.0617146
assign (residue 8 and name HB1) (residue 9 and name HG#) 0.0 1.8 3.97332 ! force: 0.0668006
assign (residue 8 and name HG) (residue 9 and name HG#) 0.0 1.8 4.94885 ! force: 0.0555906
assign (residue 8 and name HD2#) (residue 9 and name HG#) 0.0 1.8 4.08714 ! force: 0.058593
assign (residue 9 and name HN) (residue 10 and name HN) 0.0 1.8 3.01624 ! force: 0.831068
assign (residue 9 and name HA) (residue 10 and name HN) 0.0 1.8 3.66889 ! force: 0.276272
assign (residue 9 and name HB1) (residue 10 and name HN) 0.0 1.8 3.81959 ! force: 0.268436
assign (residue 9 and name HB2) (residue 10 and name HN) 0.0 1.8 3.37667 ! force: 0.537711
assign (residue 9 and name HG#) (residue 10 and name HN) 0.0 1.8 4.22143 ! force: 0.231283
assign (residue 9 and name HA) (residue 10 and name HA) 0.0 1.8 4.93481 ! force: 0.178256
assign (residue 9 and name HB1) (residue 10 and name HA) 0.0 1.8 4.54039 ! force: 0.106409
assign (residue 9 and name HB2) (residue 10 and name HA) 0.0 1.8 4.7165 ! force: 0.224353
assign (residue 9 and name HN) (residue 10 and name HB1) 0.0 1.8 4.84636 ! force: 0.710252
assign (residue 10 and name HN) (residue 11 and name HN) 0.0 1.8 3.00422 ! force: 0.213585
assign (residue 10 and name HA) (residue 11 and name HN) 0.0 1.8 3.51348 ! force: 0.165286
assign (residue 10 and name HB1) (residue 11 and name HN) 0.0 1.8 3.7834 ! force: 0.461156
assign (residue 10 and name HB2) (residue 11 and name HN) 0.0 1.8 4.25701 ! force: 0.273817
assign (residue 10 and name HA) (residue 11 and name HA) 0.0 1.8 4.869 ! force: 0.320782
assign (residue 10 and name HN) (residue 11 and name HB2) 0.0 1.8 4.92788 ! force: 0.253324
assign (residue 11 and name HN) (residue 12 and name HN1) 0.0 1.8 3.476 ! force: 0.459717
assign (residue 11 and name HA) (residue 12 and name HN1) 0.0 1.8 3.72917 ! force: 0.338948
assign (residue 11 and name HB1) (residue 12 and name HN1) 0.0 1.8 4.62665 ! force: 0.48353
assign (residue 11 and name HB2) (residue 12 and name HN1) 0.0 1.8 4.3243 ! force: 0.237611
assign (residue 11 and name HN) (residue 12 and name HN2) 0.0 1.8 4.19508 ! force: 0.440662
assign (residue 11 and name HA) (residue 12 and name HN2) 0.0 1.8 4.21495 ! force: 0.455332
assign (residue 11 and name HB2) (residue 12 and name HN2) 0.0 1.8 4.67673 ! force: 0.281456
! File: p145c_short-range.txt
! Description: short-range NOE restraints from NMRSwarm calculation in X-PLOR/CNS format.
! Note: the force value following each entry describes the individual weighting applied
!       to that restraint. This value is a measure of the confidence of the NOE distance
!       restraint assignment. Individual force constants are not available in X-PLOR/CNS.
! Disclaimer: these restraints have not been tested in either X-PLOR or CNS.

assign (residue 0 and name HB#) (residue 2 and name HN) 0.0 1.8 3.45063 ! force: 0.162353
assign (residue 0 and name HB#) (residue 2 and name HB2) 0.0 1.8 4.36163 ! force: 0.0953437
assign (residue 0 and name HB#) (residue 3 and name HN) 0.0 1.8 3.59242 ! force: 0.358422
assign (residue 1 and name HN) (residue 3 and name HN) 0.0 1.8 4.88175 ! force: 0.652285
assign (residue 1 and name HA) (residue 3 and name HN) 0.0 1.8 4.97819 ! force: 0.516361
assign (residue 0 and name HB#) (residue 3 and name HB11) 0.0 1.8 3.58794 ! force: 0.0523868
assign (residue 0 and name HB#) (residue 4 and name HN) 0.0 1.8 4.31812 ! force: 0.187364
assign (residue 1 and name HA) (residue 4 and name HN) 0.0 1.8 4.72798 ! force: 0.285573
assign (residue 2 and name HN) (residue 4 and name HN) 0.0 1.8 4.69393 ! force: 0.352437
assign (residue 1 and name HA) (residue 4 and name HB1) 0.0 1.8 4.6828 ! force: 0.154965
assign (residue 1 and name HA) (residue 4 and name HB2) 0.0 1.8 4.83189 ! force: 0.425897
assign (residue 2 and name HA) (residue 5 and name HN) 0.0 1.8 3.87427 ! force: 0.195418
assign (residue 3 and name HN) (residue 5 and name HN) 0.0 1.8 4.29309 ! force: 0.542311
assign (residue 3 and name HB2#) (residue 5 and name HN) 0.0 1.8 4.10778 ! force: 0.261374
assign (residue 2 and name HN) (residue 5 and name HB#) 0.0 1.8 4.92121 ! force: 0.621635
assign (residue 2 and name HA) (residue 5 and name HB#) 0.0 1.8 3.6036 ! force: 0.382053
assign (residue 2 and name HB1) (residue 5 and name HB#) 0.0 1.8 4.08257 ! force: 0.186911
assign (residue 2 and name HB2) (residue 5 and name HB#) 0.0 1.8 4.46362 ! force: 0.424519
assign (residue 2 and name HG2) (residue 5 and name HB#) 0.0 1.8 4.71515 ! force: 0.416462
assign (residue 3 and name HB2#) (residue 5 and name HB#) 0.0 1.8 4.39907 ! force: 0.364783
assign (residue 2 and name HA) (residue 6 and name HN) 0.0 1.8 4.92894 ! force: 0.266119
assign (residue 3 and name HB2#) (residue 6 and name HN) 0.0 1.8 3.29336 ! force: 0.416819
assign (residue 4 and name HN) (residue 6 and name HN) 0.0 1.8 4.53409 ! force: 0.407371
assign (residue 4 and name HA) (residue 6 and name HN) 0.0 1.8 4.46389 ! force: 0.394414
assign (residue 3 and name HB2#) (residue 6 and name HA) 0.0 1.8 4.71423 ! force: 0.145121
assign (residue 3 and name HB2#) (residue 6 and name HB1) 0.0 1.8 3.5842 ! force: 0.0845243
assign (residue 3 and name HB2#) (residue 6 and name HB2) 0.0 1.8 2.7889 ! force: 0.387898
assign (residue 3 and name HD11) (residue 6 and name HB2) 0.0 1.8 4.38407 ! force: 0.0818916
assign (residue 4 and name HA) (residue 6 and name HB2) 0.0 1.8 4.98019 ! force: 0.178836
assign (residue 2 and name HB1) (residue 6 and name HG1) 0.0 1.8 4.86299 ! force: 0.066374
assign (residue 3 and name HB2#) (residue 6 and name HG1) 0.0 1.8 3.08939 ! force: 0.24802
assign (residue 2 and name HB1) (residue 6 and name HG2) 0.0 1.8 4.83558 ! force: 0.0722867
assign (residue 3 and name HB2#) (residue 6 and name HG2) 0.0 1.8 3.78592 ! force: 0.136749
assign (residue 3 and name HB2#) (residue 6 and name HE21) 0.0 1.8 4.45848 ! force: 0.14976
assign (residue 3 and name HB2#) (residue 6 and name HE22) 0.0 1.8 4.37585 ! force: 0.373855
assign (residue 3 and name HB2#) (residue 7 and name HN) 0.0 1.8 3.96465 ! force: 0.329119
assign (residue 3 and name HD11) (residue 7 and name HN) 0.0 1.8 3.67636 ! force: 0.194834
assign (residue 4 and name HA) (residue 7 and name HN) 0.0 1.8 3.80962 ! force: 0.375077
assign (residue 4 and name HD1#) (residue 7 and name HN) 0.0 1.8 4.74928 ! force: 0.0996704
assign (residue 5 and name HN) (residue 7 and name HN) 0.0 1.8 4.35378 ! force: 0.549991
assign (residue 5 and name HB#) (residue 7 and name HN) 0.0 1.8 4.80755 ! force: 0.714425
assign (residue 3 and name HD11) (residue 7 and name HB11) 0.0 1.8 4.84088 ! force: 0.0285643
assign (residue 4 and name HA) (residue 7 and name HB11) 0.0 1.8 4.87879 ! force: 0.0905161
assign (residue 4 and name HD1#) (residue 7 and name HB11) 0.0 1.8 4.62954 ! force: 0.0187941
assign (residue 4 and name HD2#) (residue 7 and name HB11) 0.0 1.8 4.52472 ! force: 0.0292148
assign (residue 3 and name HD11) (residue 7 and name HB12) 0.0 1.8 4.58881 ! force: 0.0255006
assign (residue 4 and name HA) (residue 7 and name HB12) 0.0 1.8 3.59251 ! force: 0.125998
assign (residue 4 and name HG) (residue 7 and name HB12) 0.0 1.8 4.36457 ! force: 0.0181201
assign (residue 4 and name HD1#) (residue 7 and name HB12) 0.0 1.8 3.45216 ! force: 0.037768
assign (residue 3 and name HG12) (residue 7 and name HG11) 0.0 1.8 4.61382 ! force: 0.0283751
assign (residue 3 and name HD12) (residue 7 and name HG11) 0.0 1.8 4.37031 ! force: 0.16548
assign (residue 3 and name HE1) (residue 7 and name HG11) 0.0 1.8 4.33757 ! force: 0.158749
assign (residue 4 and name HN) (residue 7 and name HG11) 0.0 1.8 4.32319 ! force: 0.130791
assign (residue 4 and name HA) (residue 7 and name HG11) 0.0 1.8 3.69491 ! force: 0.121652
assign (residue 4 and name HG) (residue 7 and name HG11) 0.0 1.8 4.64636 ! force: 0.045857
assign (residue 4 and name HD1#) (residue 7 and name HG11) 0.0 1.8 3.50076 ! force: 0.013201
assign (residue 4 and name HD2#) (residue 7 and name HG11) 0.0 1.8 4.46913 ! force: 0.0259908
assign (residue 5 and name HN) (residue 7 and name HG11) 0.0 1.8 4.98975 ! force: 0.193798
assign (residue 3 and name HB2#) (residue 7 and name HG12) 0.0 1.8 3.77193 ! force: 0.0413929
assign (residue 3 and name HG12) (residue 7 and name HG12) 0.0 1.8 3.98676 ! force: 0.038924
assign (residue 3 and name HD12) (residue 7 and name HG12) 0.0 1.8 4.90568 ! force: 0.231298
assign (residue 3 and name HE1) (residue 7 and name HG12) 0.0 1.8 4.6864 ! force: 0.270962
assign (residue 4 and name HA) (residue 7 and name HG12) 0.0 1.8 4.44227 ! force: 0.179355
assign (residue 4 and name HD1#) (residue 7 and name HG12) 0.0 1.8 4.07761 ! force: 0.0392317
assign (residue 3 and name HB2#) (residue 7 and name HD11) 0.0 1.8 4.63602 ! force: 0.0543346
assign (residue 3 and name HD12) (residue 7 and name HD11) 0.0 1.8 4.52315 ! force: 0.0401741
assign (residue 3 and name HE1) (residue 7 and name HD11) 0.0 1.8 4.10716 ! force: 0.0896888
assign (residue 4 and name HA) (residue 7 and name HD11) 0.0 1.8 3.73375 ! force: 0.0671169
assign (residue 3 and name HG12) (residue 7 and name HD12) 0.0 1.8 4.34655 ! force: 0.0131787
assign (residue 3 and name HD11) (residue 7 and name HD12) 0.0 1.8 4.03972 ! force: 0.0235361
assign (residue 3 and name HE1) (residue 7 and name HD12) 0.0 1.8 4.01483 ! force: 0.0749066
assign (residue 4 and name HN) (residue 7 and name HD12) 0.0 1.8 4.64292 ! force: 0.0844714
assign (residue 4 and name HA) (residue 7 and name HD12) 0.0 1.8 2.89043 ! force: 0.112558
assign (residue 4 and name HG) (residue 7 and name HD12) 0.0 1.8 4.83618 ! force: 0.0158976
assign (residue 4 and name HD1#) (residue 7 and name HD12) 0.0 1.8 2.90915 ! force: 0.0358895
assign (residue 5 and name HN) (residue 7 and name HD12) 0.0 1.8 4.53795 ! force: 0.152214
assign (residue 3 and name HG11) (residue 7 and name HE1) 0.0 1.8 4.88006 ! force: 0.435961
assign (residue 3 and name HG12) (residue 7 and name HE1) 0.0 1.8 4.42729 ! force: 0.0801178
assign (residue 3 and name HD11) (residue 7 and name HE1) 0.0 1.8 3.97553 ! force: 0.212077
assign (residue 3 and name HD12) (residue 7 and name HE1) 0.0 1.8 4.14801 ! force: 0.352562
assign (residue 3 and name HE1) (residue 7 and name HE1) 0.0 1.8 2.43312 ! force: 0.227939
assign (residue 4 and name HA) (residue 7 and name HE1) 0.0 1.8 4.81974 ! force: 0.42508
assign (residue 4 and name HD1#) (residue 7 and name HE1) 0.0 1.8 3.74854 ! force: 0.153621
assign (residue 4 and name HA) (residue 8 and name HN) 0.0 1.8 4.3448 ! force: 0.337478
assign (residue 4 and name HD1#) (residue 8 and name HN) 0.0 1.8 4.06651 ! force: 0.185959
assign (residue 5 and name HN) (residue 8 and name HN) 0.0 1.8 4.94228 ! force: 0.0287844
assign (residue 5 and name HA) (residue 8 and name HN) 0.0 1.8 4.25547 ! force: 0.730799
assign (residue 5 and name HB#) (residue 8 and name HN) 0.0 1.8 4.89019 ! force: 0.530103
assign (residue 6 and name HN) (residue 8 and name HN) 0.0 1.8 4.10297 ! force: 0.150568
assign (residue 6 and name HA) (residue 8 and name HN) 0.0 1.8 4.25187 ! force: 0.258455
assign (residue 6 and name HB2) (residue 8 and name HN) 0.0 1.8 4.87161 ! force: 0.435662
assign (residue 5 and name HA) (residue 8 and name HB1) 0.0 1.8 4.19799 ! force: 0.253843
assign (residue 5 and name HB#) (residue 8 and name HB1) 0.0 1.8 4.94106 ! force: 0.239909
assign (residue 4 and name HG) (residue 8 and name HB2) 0.0 1.8 4.40825 ! force: 0.0275435
assign (residue 4 and name HD1#) (residue 8 and name HB2) 0.0 1.8 3.59598 ! force: 0.0287196
assign (residue 5 and name HA) (residue 8 and name HB2) 0.0 1.8 3.86125 ! force: 0.205507
assign (residue 6 and name HN) (residue 8 and name HB2) 0.0 1.8 4.90602 ! force: 0.148308
assign (residue 4 and name HD1#) (residue 8 and name HG) 0.0 1.8 4.65382 ! force: 0.0239553
assign (residue 4 and name HD2#) (residue 8 and name HD1#) 0.0 1.8 4.5868 ! force: 0.0232379
assign (residue 4 and name HD2#) (residue 8 and name HD2#) 0.0 1.8 4.95925 ! force: 0.0136411
assign (residue 5 and name HA) (residue 8 and name HD2#) 0.0 1.8 3.85328 ! force: 0.32391
assign (residue 5 and name HB#) (residue 8 and name HD2#) 0.0 1.8 4.56774 ! force: 0.279656
assign (residue 5 and name HD2) (residue 8 and name HD2#) 0.0 1.8 4.81454 ! force: 0.217052
assign (residue 5 and name HA) (residue 9 and name HN) 0.0 1.8 4.80348 ! force: 0.753424
assign (residue 6 and name HA) (residue 9 and name HN) 0.0 1.8 3.72288 ! force: 0.275237
assign (residue 7 and name HN) (residue 9 and name HN) 0.0 1.8 4.67983 ! force: 0.687182
assign (residue 7 and name HB2#) (residue 9 and name HN) 0.0 1.8 4.0146 ! force: 0.25819
assign (residue 6 and name HA) (residue 9 and name HB1) 0.0 1.8 4.70238 ! force: 0.0979167
assign (residue 6 and name HA) (residue 9 and name HB2) 0.0 1.8 3.56591 ! force: 0.17429
assign (residue 6 and name HB1) (residue 9 and name HB2) 0.0 1.8 4.60023 ! force: 0.0290673
assign (residue 5 and name HE1) (residue 9 and name HG#) 0.0 1.8 4.97258 ! force: 0.10596
assign (residue 6 and name HA) (residue 9 and name HG#) 0.0 1.8 4.4043 ! force: 0.115502
assign (residue 6 and name HA) (residue 10 and name HN) 0.0 1.8 4.46271 ! force: 0.390163
assign (residue 7 and name HB2#) (residue 10 and name HN) 0.0 1.8 3.51631 ! force: 0.361723
assign (residue 8 and name HN) (residue 10 and name HN) 0.0 1.8 4.81379 ! force: 0.731944
assign (residue 8 and name HA) (residue 10 and name HN) 0.0 1.8 4.96923 ! force: 0.297067
assign (residue 7 and name HB2#) (residue 10 and name HA) 0.0 1.8 4.69445 ! force: 0.131521
assign (residue 7 and name HB2#) (residue 10 and name HB1) 0.0 1.8 3.10298 ! force: 0.282374
assign (residue 7 and name HB2#) (residue 10 and name HB2) 0.0 1.8 3.45607 ! force: 0.282103
assign (residue 7 and name HB2#) (residue 11 and name HN) 0.0 1.8 4.03733 ! force: 0.182677
assign (residue 8 and name HA) (residue 11 and name HN) 0.0 1.8 4.63474 ! force: 0.142334
assign (residue 9 and name HN) (residue 11 and name HN) 0.0 1.8 3.90865 ! force: 0.191945
assign (residue 9 and name HA) (residue 11 and name HN) 0.0 1.8 4.79091 ! force: 0.159086
assign (residue 9 and name HB2) (residue 11 and name HN) 0.0 1.8 4.9492 ! force: 0.256104
assign (residue 7 and name HB2#) (residue 11 and name HB1) 0.0 1.8 4.84102 ! force: 0.243607
assign (residue 8 and name HA) (residue 11 and name HB1) 0.0 1.8 4.44427 ! force: 0.171458
assign (residue 7 and name HB2#) (residue 11 and name HB2) 0.0 1.8 3.99366 ! force: 0.126837
assign (residue 8 and name HA) (residue 11 and name HB2) 0.0 1.8 4.44611 ! force: 0.0610399
assign (residue 9 and name HN) (residue 12 and name HN1) 0.0 1.8 4.96007 ! force: 0.450437

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   ACE   0           H1       ACE   0   6.859   5.976   4.915
    2    H2   ACE   0           H2       ACE   0   7.377   4.812   3.696
    3    H3   ACE   0           H3       ACE   0   6.437   4.272   5.087
    4    H    HIS   1           HN       HIS   1   6.342   6.360   2.206
    5    HA   HIS   1           HA       HIS   1   3.489   6.698   2.165
    6    HB2  HIS   1           HB2      HIS   1   5.227   8.333   1.259
    7    HB3  HIS   1           HB1      HIS   1   5.414   7.250  -0.109
    8    HD1  HIS   1           HD1      HIS   1   2.425   8.898   1.602
    9    HD2  HIS   1           HD2      HIS   1   3.946   8.136  -2.189
   10    HE1  HIS   1           HE1      HIS   1   0.771   9.908  -0.002
   11    HE2  HIS   1           HE2      HIS   1   1.736   9.475  -2.289
   12    H    LYS   2           HN       LYS   2   5.787   4.444   0.729
   13    HA   LYS   2           HA       LYS   2   4.125   3.368  -1.317
   14    HB2  LYS   2           HB2      LYS   2   6.636   2.296  -0.045
   15    HB3  LYS   2           HB1      LYS   2   5.772   1.446  -1.308
   16    HG2  LYS   2           HG2      LYS   2   6.077   3.395  -2.789
   17    HG3  LYS   2           HG1      LYS   2   7.052   4.158  -1.534
   18    HD2  LYS   2           HD2      LYS   2   8.595   2.240  -1.596
   19    HD3  LYS   2           HD1      LYS   2   7.638   1.536  -2.900
   20    HE2  LYS   2           HE2      LYS   2   9.070   4.193  -3.001
   21    HE3  LYS   2           HE1      LYS   2   9.630   2.696  -3.744
   22    HZ1  LYS   2           HZ1      LYS   2   8.431   3.188  -5.523
   23    HZ2  LYS   2           HZ2      LYS   2   7.860   4.603  -4.793
   24    HZ3  LYS   2           HZ3      LYS   2   7.011   3.153  -4.603
   25    H    MK8   3           H        MK8   3   5.018   2.052   1.930
   26    HB   MK8   3          HB11      MK8   3   3.824   1.727   4.174
   27    HBA  MK8   3          HB12      MK8   3   5.102   0.570   3.922
   28    HD   MK8   3          HD11      MK8   3   1.479   0.451   4.531
   29    HDA  MK8   3          HD12      MK8   3   2.124   1.088   6.022
   30    HE   MK8   3           HE1      MK8   3   1.311  -0.817   7.320
   31    HG   MK8   3          HG11      MK8   3   4.077  -0.201   5.862
   32    HGA  MK8   3          HG12      MK8   3   3.375  -1.232   4.619
   33    HB1  MK8   3          HB21      MK8   3   4.427  -0.664   0.771
   34   HB1A  MK8   3          HB22      MK8   3   3.417  -1.582   1.888
   35   HB1B  MK8   3          HB23      MK8   3   5.035  -1.079   2.375
   36    H    LEU   4           HN       LEU   4   2.159   2.671   2.081
   37    HA   LEU   4           HA       LEU   4  -0.443   1.787   2.798
   38    HB2  LEU   4           HB2      LEU   4   0.588   4.240   2.651
   39    HB3  LEU   4           HB1      LEU   4  -0.087   4.196   1.048
   40    HG   LEU   4           HG       LEU   4  -1.543   5.443   2.518
   41   HD11  LEU   4          HD11      LEU   4  -3.658   4.551   2.107
   42   HD12  LEU   4          HD12      LEU   4  -3.066   2.890   2.147
   43   HD13  LEU   4          HD13      LEU   4  -2.640   3.944   0.800
   44   HD21  LEU   4          HD21      LEU   4  -2.449   3.275   4.254
   45   HD22  LEU   4          HD22      LEU   4  -2.125   4.972   4.610
   46   HD23  LEU   4          HD23      LEU   4  -0.795   3.815   4.550
   47    H    HIS   5           HN       HIS   5   0.983   2.604  -0.411
   48    HA   HIS   5           HA       HIS   5  -1.147   2.054  -2.105
   49    HB2  HIS   5           HB2      HIS   5   1.821   1.723  -2.497
   50    HB3  HIS   5           HB1      HIS   5   0.660   1.464  -3.796
   51    HD1  HIS   5           HD1      HIS   5   1.259   4.237  -1.250
   52    HD2  HIS   5           HD2      HIS   5   0.435   3.709  -5.291
   53    HE1  HIS   5           HE1      HIS   5   1.153   6.554  -2.226
   54    HE2  HIS   5           HE2      HIS   5   0.710   6.206  -4.681
   55    H    GLN   6           HN       GLN   6   1.048  -0.111  -0.465
   56    HA   GLN   6           HA       GLN   6   0.536  -2.505  -1.890
   57    HB2  GLN   6           HB2      GLN   6   1.929  -1.876   0.660
   58    HB3  GLN   6           HB1      GLN   6   1.490  -3.539   0.341
   59    HG2  GLN   6           HG2      GLN   6   3.117  -1.860  -1.557
   60    HG3  GLN   6           HG1      GLN   6   3.814  -2.896  -0.321
   61   HE21  GLN   6          HE21      GLN   6   4.515  -4.738  -1.110
   62   HE22  GLN   6          HE22      GLN   6   3.804  -5.629  -2.404
   63    H    MK8   7           H        MK8   7  -0.533  -1.754   1.556
   64    HB   MK8   7          HB11      MK8   7  -2.859  -2.932   3.918
   65    HBA  MK8   7          HB12      MK8   7  -3.475  -1.591   2.996
   66    HD   MK8   7          HD11      MK8   7   0.551  -1.602   3.651
   67    HDA  MK8   7          HD12      MK8   7  -0.373  -2.993   4.157
   68    HE   MK8   7           HE1      MK8   7  -0.291  -2.314   6.515
   69    HG   MK8   7          HG11      MK8   7  -2.004  -0.771   4.663
   70    HGA  MK8   7          HG12      MK8   7  -1.272  -0.502   3.100
   71    HB1  MK8   7          HB21      MK8   7  -2.323  -5.106   1.613
   72   HB1A  MK8   7          HB22      MK8   7  -2.233  -4.564   3.289
   73   HB1B  MK8   7          HB23      MK8   7  -0.804  -4.485   2.259
   74    H    LEU   8           HN       LEU   8  -2.823  -1.400  -0.099
   75    HA   LEU   8           HA       LEU   8  -5.616  -1.570  -0.332
   76    HB2  LEU   8           HB2      LEU   8  -3.785   0.149  -1.291
   77    HB3  LEU   8           HB1      LEU   8  -4.027  -0.792  -2.735
   78    HG   LEU   8           HG       LEU   8  -5.293   1.243  -2.879
   79   HD11  LEU   8          HD11      LEU   8  -6.900   0.252  -4.001
   80   HD12  LEU   8          HD12      LEU   8  -7.772  -0.046  -2.498
   81   HD13  LEU   8          HD13      LEU   8  -6.632  -1.245  -3.107
   82   HD21  LEU   8          HD21      LEU   8  -7.264   0.890  -0.806
   83   HD22  LEU   8          HD22      LEU   8  -6.286   2.296  -1.224
   84   HD23  LEU   8          HD23      LEU   8  -5.635   1.057  -0.151
   85    H    GLN   9           HN       GLN   9  -3.053  -3.238  -2.189
   86    HA   GLN   9           HA       GLN   9  -4.876  -4.511  -4.022
   87    HB2  GLN   9           HB2      GLN   9  -1.900  -4.783  -3.613
   88    HB3  GLN   9           HB1      GLN   9  -2.784  -5.747  -4.780
   89    HG2  GLN   9           HG2      GLN   9  -2.727  -2.737  -4.786
   90    HG3  GLN   9           HG1      GLN   9  -1.622  -3.748  -5.710
   91   HE21  GLN   9          HE21      GLN   9  -2.165  -3.770  -7.768
   92   HE22  GLN   9          HE22      GLN   9  -3.771  -3.838  -8.405
   93    H    ASP  10           HN       ASP  10  -3.030  -5.554  -1.166
   94    HA   ASP  10           HA       ASP  10  -3.576  -8.342  -1.362
   95    HB2  ASP  10           HB2      ASP  10  -1.661  -7.476  -0.072
   96    HB3  ASP  10           HB1      ASP  10  -2.758  -6.696   1.056
   97    H    SER  11           HN       SER  11  -5.097  -5.655   0.386
   98    HA   SER  11           HA       SER  11  -7.165  -7.267   1.620
   99    HB2  SER  11           HB2      SER  11  -6.956  -4.238   1.547
  100    HB3  SER  11           HB1      SER  11  -7.845  -5.220   2.715
  101    HG   SER  11           HG       SER  11  -5.984  -5.819   3.653
  102    HN1  NH2  12           HN1      NH2  12  -6.804  -6.577  -1.457
  103    HN2  NH2  12           HN2      NH2  12  -8.431  -6.257  -1.945
  Start of MODEL    2
    1    H1   ACE   0           H1       ACE   0   6.367   4.527   4.575
    2    H2   ACE   0           H2       ACE   0   6.111   6.206   5.052
    3    H3   ACE   0           H3       ACE   0   7.034   5.834   3.596
    4    H    HIS   1           HN       HIS   1   5.858   6.708   1.996
    5    HA   HIS   1           HA       HIS   1   2.992   6.647   1.858
    6    HB2  HIS   1           HB2      HIS   1   4.562   8.462   0.947
    7    HB3  HIS   1           HB1      HIS   1   4.863   7.378  -0.402
    8    HD1  HIS   1           HD1      HIS   1   1.741   8.763   1.305
    9    HD2  HIS   1           HD2      HIS   1   3.267   8.004  -2.485
   10    HE1  HIS   1           HE1      HIS   1  -0.032   9.540  -0.302
   11    HE2  HIS   1           HE2      HIS   1   0.881   8.994  -2.586
   12    H    LYS   2           HN       LYS   2   5.609   4.654   0.672
   13    HA   LYS   2           HA       LYS   2   4.255   3.304  -1.439
   14    HB2  LYS   2           HB2      LYS   2   6.781   2.623   0.057
   15    HB3  LYS   2           HB1      LYS   2   6.140   1.617  -1.223
   16    HG2  LYS   2           HG2      LYS   2   6.313   3.536  -2.777
   17    HG3  LYS   2           HG1      LYS   2   7.075   4.469  -1.488
   18    HD2  LYS   2           HD2      LYS   2   8.867   2.796  -1.347
   19    HD3  LYS   2           HD1      LYS   2   8.110   1.885  -2.652
   20    HE2  LYS   2           HE2      LYS   2   9.195   4.697  -2.858
   21    HE3  LYS   2           HE1      LYS   2   9.982   3.241  -3.461
   22    HZ1  LYS   2           HZ1      LYS   2   8.939   4.101  -5.319
   23    HZ2  LYS   2           HZ2      LYS   2   7.553   4.574  -4.471
   24    HZ3  LYS   2           HZ3      LYS   2   7.830   2.936  -4.793
   25    H    MK8   3           H        MK8   3   4.902   2.308   1.982
   26    HB   MK8   3          HB11      MK8   3   3.429   1.903   4.092
   27    HBA  MK8   3          HB12      MK8   3   4.923   1.009   4.072
   28    HD   MK8   3          HD11      MK8   3   1.361  -0.499   4.314
   29    HDA  MK8   3          HD12      MK8   3   1.461   0.994   5.215
   30    HE   MK8   3           HE1      MK8   3   1.798  -0.758   7.319
   31    HG   MK8   3          HG11      MK8   3   3.765   0.222   5.965
   32    HGA  MK8   3          HG12      MK8   3   3.601  -1.052   4.768
   33    HB1  MK8   3          HB21      MK8   3   3.876  -1.284   1.291
   34   HB1A  MK8   3          HB22      MK8   3   4.682  -1.253   2.858
   35   HB1B  MK8   3          HB23      MK8   3   5.385  -0.390   1.491
   36    H    LEU   4           HN       LEU   4   1.874   2.440   2.716
   37    HA   LEU   4           HA       LEU   4  -0.537   1.112   2.915
   38    HB2  LEU   4           HB2      LEU   4  -0.074   3.530   3.498
   39    HB3  LEU   4           HB1      LEU   4  -0.312   3.902   1.803
   40    HG   LEU   4           HG       LEU   4  -2.652   2.795   2.124
   41   HD11  LEU   4          HD11      LEU   4  -1.718   3.039   4.937
   42   HD12  LEU   4          HD12      LEU   4  -2.779   1.843   4.194
   43   HD13  LEU   4          HD13      LEU   4  -3.397   3.449   4.579
   44   HD21  LEU   4          HD21      LEU   4  -2.419   5.110   1.621
   45   HD22  LEU   4          HD22      LEU   4  -1.909   5.474   3.270
   46   HD23  LEU   4          HD23      LEU   4  -3.565   4.956   2.952
   47    H    HIS   5           HN       HIS   5   1.176   2.004  -0.007
   48    HA   HIS   5           HA       HIS   5  -0.903   1.784  -1.908
   49    HB2  HIS   5           HB2      HIS   5   1.612   2.618  -2.090
   50    HB3  HIS   5           HB1      HIS   5   1.883   0.960  -2.609
   51    HD1  HIS   5           HD1      HIS   5   0.023   0.268  -4.648
   52    HD2  HIS   5           HD2      HIS   5   1.129   4.250  -4.174
   53    HE1  HIS   5           HE1      HIS   5  -0.530   1.396  -6.832
   54    HE2  HIS   5           HE2      HIS   5   0.033   3.818  -6.471
   55    H    GLN   6           HN       GLN   6   1.371  -0.492  -0.497
   56    HA   GLN   6           HA       GLN   6   0.678  -2.844  -1.926
   57    HB2  GLN   6           HB2      GLN   6   2.104  -2.354   0.670
   58    HB3  GLN   6           HB1      GLN   6   1.730  -3.984   0.149
   59    HG2  GLN   6           HG2      GLN   6   3.236  -2.063  -1.590
   60    HG3  GLN   6           HG1      GLN   6   4.034  -3.091  -0.407
   61   HE21  GLN   6          HE21      GLN   6   4.902  -4.799  -1.326
   62   HE22  GLN   6          HE22      GLN   6   4.235  -5.700  -2.638
   63    H    MK8   7           H        MK8   7  -0.272  -1.874   1.427
   64    HB   MK8   7          HB11      MK8   7  -2.853  -2.489   3.843
   65    HBA  MK8   7          HB12      MK8   7  -2.624  -1.101   2.809
   66    HD   MK8   7          HD11      MK8   7  -1.754  -2.395   5.706
   67    HDA  MK8   7          HD12      MK8   7  -1.830  -0.665   5.569
   68    HE   MK8   7           HE1      MK8   7  -0.269  -1.788   7.497
   69    HG   MK8   7          HG11      MK8   7  -0.523  -0.673   3.575
   70    HGA  MK8   7          HG12      MK8   7  -0.128  -2.386   3.766
   71    HB1  MK8   7          HB21      MK8   7  -2.736  -4.886   2.666
   72   HB1A  MK8   7          HB22      MK8   7  -1.141  -4.424   3.257
   73   HB1B  MK8   7          HB23      MK8   7  -1.330  -5.014   1.607
   74    H    LEU   8           HN       LEU   8  -2.573  -1.183   0.154
   75    HA   LEU   8           HA       LEU   8  -5.382  -1.293  -0.066
   76    HB2  LEU   8           HB2      LEU   8  -3.877   0.645  -0.664
   77    HB3  LEU   8           HB1      LEU   8  -3.491  -0.198  -2.148
   78    HG   LEU   8           HG       LEU   8  -6.067  -0.143  -2.570
   79   HD11  LEU   8          HD11      LEU   8  -5.819   1.543  -0.191
   80   HD12  LEU   8          HD12      LEU   8  -7.238   0.765  -0.891
   81   HD13  LEU   8          HD13      LEU   8  -6.673   2.308  -1.531
   82   HD21  LEU   8          HD21      LEU   8  -5.159   2.594  -2.868
   83   HD22  LEU   8          HD22      LEU   8  -5.548   1.388  -4.095
   84   HD23  LEU   8          HD23      LEU   8  -3.942   1.419  -3.367
   85    H    GLN   9           HN       GLN   9  -2.848  -3.028  -1.796
   86    HA   GLN   9           HA       GLN   9  -4.541  -3.982  -3.928
   87    HB2  GLN   9           HB2      GLN   9  -1.673  -4.235  -3.263
   88    HB3  GLN   9           HB1      GLN   9  -2.374  -5.534  -4.221
   89    HG2  GLN   9           HG2      GLN   9  -3.326  -3.594  -5.665
   90    HG3  GLN   9           HG1      GLN   9  -2.061  -2.641  -4.892
   91   HE21  GLN   9          HE21      GLN   9  -0.379  -2.438  -6.205
   92   HE22  GLN   9          HE22      GLN   9   0.277  -3.672  -7.220
   93    H    ASP  10           HN       ASP  10  -2.870  -5.667  -1.191
   94    HA   ASP  10           HA       ASP  10  -3.928  -8.242  -1.739
   95    HB2  ASP  10           HB2      ASP  10  -1.847  -7.845  -0.445
   96    HB3  ASP  10           HB1      ASP  10  -2.808  -7.247   0.900
   97    H    SER  11           HN       SER  11  -5.300  -5.549   0.038
   98    HA   SER  11           HA       SER  11  -7.244  -7.081   1.541
   99    HB2  SER  11           HB2      SER  11  -6.961  -4.077   1.197
  100    HB3  SER  11           HB1      SER  11  -7.951  -4.893   2.406
  101    HG   SER  11           HG       SER  11  -6.237  -5.122   3.586
  102    HN1  NH2  12           HN1      NH2  12  -7.478  -7.440  -1.306
  103    HN2  NH2  12           HN2      NH2  12  -9.035  -6.891  -1.782
  Start of MODEL    3
    1    H1   ACE   0           H1       ACE   0   6.123   5.529   5.195
    2    H2   ACE   0           H2       ACE   0   7.014   6.181   3.820
    3    H3   ACE   0           H3       ACE   0   6.820   4.437   3.998
    4    H    HIS   1           HN       HIS   1   6.009   6.531   1.904
    5    HA   HIS   1           HA       HIS   1   3.140   6.567   1.812
    6    HB2  HIS   1           HB2      HIS   1   4.775   8.304   0.839
    7    HB3  HIS   1           HB1      HIS   1   4.977   7.192  -0.504
    8    HD1  HIS   1           HD1      HIS   1   2.332   6.405  -1.395
    9    HD2  HIS   1           HD2      HIS   1   2.993  10.207   0.150
   10    HE1  HIS   1           HE1      HIS   1   0.461   7.830  -2.286
   11    HE2  HIS   1           HE2      HIS   1   0.948  10.147  -1.428
   12    H    LYS   2           HN       LYS   2   5.675   4.510   0.506
   13    HA   LYS   2           HA       LYS   2   4.147   3.164  -1.493
   14    HB2  LYS   2           HB2      LYS   2   6.747   2.378  -0.164
   15    HB3  LYS   2           HB1      LYS   2   5.999   1.464  -1.456
   16    HG2  LYS   2           HG2      LYS   2   6.183   3.419  -2.936
   17    HG3  LYS   2           HG1      LYS   2   7.000   4.301  -1.648
   18    HD2  LYS   2           HD2      LYS   2   8.746   2.534  -1.613
   19    HD3  LYS   2           HD1      LYS   2   7.958   1.782  -2.999
   20    HE2  LYS   2           HE2      LYS   2   9.851   3.134  -3.711
   21    HE3  LYS   2           HE1      LYS   2   8.346   3.814  -4.321
   22    HZ1  LYS   2           HZ1      LYS   2  10.237   4.905  -2.410
   23    HZ2  LYS   2           HZ2      LYS   2   8.607   5.143  -2.026
   24    HZ3  LYS   2           HZ3      LYS   2   9.218   5.702  -3.500
   25    H    MK8   3           H        MK8   3   4.893   2.444   1.907
   26    HB   MK8   3          HB11      MK8   3   3.936   2.367   3.959
   27    HBA  MK8   3          HB12      MK8   3   5.125   1.099   4.065
   28    HD   MK8   3          HD11      MK8   3   1.612   1.623   4.430
   29    HDA  MK8   3          HD12      MK8   3   2.240   2.358   5.880
   30    HE   MK8   3           HE1      MK8   3   0.951   0.887   7.331
   31    HG   MK8   3          HG11      MK8   3   3.989   0.857   6.048
   32    HGA  MK8   3          HG12      MK8   3   3.183  -0.349   5.035
   33    HB1  MK8   3          HB21      MK8   3   5.035  -0.772   3.117
   34   HB1A  MK8   3          HB22      MK8   3   5.028  -0.478   1.379
   35   HB1B  MK8   3          HB23      MK8   3   3.687  -1.341   2.130
   36    H    LEU   4           HN       LEU   4   1.979   2.728   2.588
   37    HA   LEU   4           HA       LEU   4  -0.494   1.544   3.047
   38    HB2  LEU   4           HB2      LEU   4   0.139   4.003   3.266
   39    HB3  LEU   4           HB1      LEU   4  -0.156   4.135   1.547
   40    HG   LEU   4           HG       LEU   4  -2.538   3.239   2.103
   41   HD11  LEU   4          HD11      LEU   4  -3.341   3.284   4.227
   42   HD12  LEU   4          HD12      LEU   4  -2.220   4.542   4.744
   43   HD13  LEU   4          HD13      LEU   4  -1.665   2.875   4.595
   44   HD21  LEU   4          HD21      LEU   4  -3.111   5.331   1.669
   45   HD22  LEU   4          HD22      LEU   4  -1.419   5.782   1.879
   46   HD23  LEU   4          HD23      LEU   4  -2.531   5.870   3.245
   47    H    HIS   5           HN       HIS   5   1.153   2.170   0.003
   48    HA   HIS   5           HA       HIS   5  -0.969   1.789  -1.806
   49    HB2  HIS   5           HB2      HIS   5   1.333   2.817  -2.230
   50    HB3  HIS   5           HB1      HIS   5   1.924   1.171  -2.392
   51    HD1  HIS   5           HD1      HIS   5   0.458  -0.246  -4.331
   52    HD2  HIS   5           HD2      HIS   5   0.602   3.902  -4.586
   53    HE1  HIS   5           HE1      HIS   5  -0.120   0.309  -6.716
   54    HE2  HIS   5           HE2      HIS   5   0.094   2.809  -6.870
   55    H    GLN   6           HN       GLN   6   1.405  -0.474  -0.439
   56    HA   GLN   6           HA       GLN   6   0.683  -2.759  -1.925
   57    HB2  GLN   6           HB2      GLN   6   2.473  -2.231   0.347
   58    HB3  GLN   6           HB1      GLN   6   1.797  -3.847   0.319
   59    HG2  GLN   6           HG2      GLN   6   2.605  -3.508  -2.273
   60    HG3  GLN   6           HG1      GLN   6   3.834  -2.625  -1.374
   61   HE21  GLN   6          HE21      GLN   6   5.560  -3.856  -1.176
   62   HE22  GLN   6          HE22      GLN   6   5.570  -5.523  -0.727
   63    H    MK8   7           H        MK8   7  -0.345  -1.752   1.413
   64    HB   MK8   7          HB11      MK8   7  -2.916  -2.566   3.835
   65    HBA  MK8   7          HB12      MK8   7  -2.466  -1.147   2.929
   66    HD   MK8   7          HD11      MK8   7  -1.315   0.140   4.007
   67    HDA  MK8   7          HD12      MK8   7   0.368  -0.270   3.728
   68    HE   MK8   7           HE1      MK8   7  -0.806  -0.431   6.573
   69    HG   MK8   7          HG11      MK8   7  -0.052  -2.468   3.719
   70    HGA  MK8   7          HG12      MK8   7  -1.116  -2.352   5.117
   71    HB1  MK8   7          HB21      MK8   7  -2.624  -5.124   1.918
   72   HB1A  MK8   7          HB22      MK8   7  -1.791  -4.632   3.392
   73   HB1B  MK8   7          HB23      MK8   7  -0.873  -4.895   1.910
   74    H    LEU   8           HN       LEU   8  -2.478  -1.287   0.074
   75    HA   LEU   8           HA       LEU   8  -5.291  -1.206  -0.007
   76    HB2  LEU   8           HB2      LEU   8  -3.701   0.599  -0.783
   77    HB3  LEU   8           HB1      LEU   8  -3.468  -0.333  -2.245
   78    HG   LEU   8           HG       LEU   8  -6.043  -0.127  -2.538
   79   HD11  LEU   8          HD11      LEU   8  -6.858   0.772  -0.554
   80   HD12  LEU   8          HD12      LEU   8  -6.790   2.172  -1.624
   81   HD13  LEU   8          HD13      LEU   8  -5.532   1.927  -0.413
   82   HD21  LEU   8          HD21      LEU   8  -4.025   1.107  -3.688
   83   HD22  LEU   8          HD22      LEU   8  -4.710   2.504  -2.858
   84   HD23  LEU   8          HD23      LEU   8  -5.695   1.584  -3.995
   85    H    GLN   9           HN       GLN   9  -2.973  -2.989  -2.039
   86    HA   GLN   9           HA       GLN   9  -4.962  -4.024  -3.855
   87    HB2  GLN   9           HB2      GLN   9  -2.012  -4.575  -3.550
   88    HB3  GLN   9           HB1      GLN   9  -3.013  -5.400  -4.730
   89    HG2  GLN   9           HG2      GLN   9  -2.712  -2.411  -4.609
   90    HG3  GLN   9           HG1      GLN   9  -1.687  -3.459  -5.583
   91   HE21  GLN   9          HE21      GLN   9  -2.253  -3.550  -7.625
   92   HE22  GLN   9          HE22      GLN   9  -3.857  -3.403  -8.255
   93    H    ASP  10           HN       ASP  10  -3.033  -5.399  -1.179
   94    HA   ASP  10           HA       ASP  10  -3.844  -8.099  -1.496
   95    HB2  ASP  10           HB2      ASP  10  -1.765  -7.434  -0.325
   96    HB3  ASP  10           HB1      ASP  10  -2.726  -6.755   0.980
   97    H    SER  11           HN       SER  11  -5.665  -5.495  -0.599
   98    HA   SER  11           HA       SER  11  -7.321  -6.706   1.449
   99    HB2  SER  11           HB2      SER  11  -7.124  -4.409   1.777
  100    HB3  SER  11           HB1      SER  11  -7.274  -4.027   0.067
  101    HG   SER  11           HG       SER  11  -9.366  -5.011   1.732
  102    HN1  NH2  12           HN1      NH2  12  -7.710  -5.811  -1.972
  103    HN2  NH2  12           HN2      NH2  12  -9.081  -6.822  -2.255
  Start of MODEL    4
    1    H1   ACE   0           H1       ACE   0   6.174   6.121   4.986
    2    H2   ACE   0           H2       ACE   0   7.116   6.176   3.497
    3    H3   ACE   0           H3       ACE   0   6.661   4.622   4.196
    4    H    HIS   1           HN       HIS   1   5.990   6.725   1.765
    5    HA   HIS   1           HA       HIS   1   3.122   6.687   1.662
    6    HB2  HIS   1           HB2      HIS   1   4.713   8.427   0.635
    7    HB3  HIS   1           HB1      HIS   1   4.953   7.273  -0.667
    8    HD1  HIS   1           HD1      HIS   1   2.367   6.385  -1.574
    9    HD2  HIS   1           HD2      HIS   1   2.846  10.239  -0.091
   10    HE1  HIS   1           HE1      HIS   1   0.437   7.707  -2.496
   11    HE2  HIS   1           HE2      HIS   1   0.680   9.999  -1.481
   12    H    LYS   2           HN       LYS   2   5.687   4.576   0.579
   13    HA   LYS   2           HA       LYS   2   4.305   3.157  -1.469
   14    HB2  LYS   2           HB2      LYS   2   6.820   2.537   0.060
   15    HB3  LYS   2           HB1      LYS   2   6.147   1.416  -1.103
   16    HG2  LYS   2           HG2      LYS   2   6.318   3.163  -2.843
   17    HG3  LYS   2           HG1      LYS   2   7.104   4.217  -1.668
   18    HD2  LYS   2           HD2      LYS   2   8.870   2.506  -1.372
   19    HD3  LYS   2           HD1      LYS   2   8.107   1.542  -2.636
   20    HE2  LYS   2           HE2      LYS   2   8.454   3.401  -4.225
   21    HE3  LYS   2           HE1      LYS   2   9.269   4.314  -2.955
   22    HZ1  LYS   2           HZ1      LYS   2  10.179   1.910  -4.386
   23    HZ2  LYS   2           HZ2      LYS   2  10.766   2.229  -2.832
   24    HZ3  LYS   2           HZ3      LYS   2  11.010   3.351  -4.075
   25    H    MK8   3           H        MK8   3   4.946   2.284   1.993
   26    HB   MK8   3          HB11      MK8   3   3.416   2.045   4.115
   27    HBA  MK8   3          HB12      MK8   3   4.884   1.111   4.161
   28    HD   MK8   3          HD11      MK8   3   1.285  -0.323   4.437
   29    HDA  MK8   3          HD12      MK8   3   1.394   1.232   5.223
   30    HE   MK8   3           HE1      MK8   3   1.651  -0.367   7.464
   31    HG   MK8   3          HG11      MK8   3   3.678   0.458   6.074
   32    HGA  MK8   3          HG12      MK8   3   3.505  -0.874   4.945
   33    HB1  MK8   3          HB21      MK8   3   5.168  -0.812   2.903
   34   HB1A  MK8   3          HB22      MK8   3   4.904  -0.557   1.179
   35   HB1B  MK8   3          HB23      MK8   3   3.741  -1.492   2.117
   36    H    LEU   4           HN       LEU   4   1.881   2.539   2.675
   37    HA   LEU   4           HA       LEU   4  -0.560   1.296   2.940
   38    HB2  LEU   4           HB2      LEU   4  -0.063   3.741   3.319
   39    HB3  LEU   4           HB1      LEU   4  -0.238   3.974   1.593
   40    HG   LEU   4           HG       LEU   4  -2.620   2.964   1.932
   41   HD11  LEU   4          HD11      LEU   4  -2.297   2.214   4.254
   42   HD12  LEU   4          HD12      LEU   4  -3.628   3.361   4.105
   43   HD13  LEU   4          HD13      LEU   4  -2.076   3.891   4.755
   44   HD21  LEU   4          HD21      LEU   4  -3.363   5.059   1.715
   45   HD22  LEU   4          HD22      LEU   4  -1.656   5.500   1.737
   46   HD23  LEU   4          HD23      LEU   4  -2.609   5.589   3.219
   47    H    HIS   5           HN       HIS   5   1.137   2.078  -0.053
   48    HA   HIS   5           HA       HIS   5  -0.903   1.655  -1.933
   49    HB2  HIS   5           HB2      HIS   5   1.403   2.669  -2.308
   50    HB3  HIS   5           HB1      HIS   5   2.018   1.023  -2.371
   51    HD1  HIS   5           HD1      HIS   5  -0.873   2.830  -4.080
   52    HD2  HIS   5           HD2      HIS   5   2.309   0.310  -4.970
   53    HE1  HIS   5           HE1      HIS   5  -1.011   2.420  -6.558
   54    HE2  HIS   5           HE2      HIS   5   0.861   0.810  -7.052
   55    H    GLN   6           HN       GLN   6   1.367  -0.524  -0.349
   56    HA   GLN   6           HA       GLN   6   0.716  -2.939  -1.691
   57    HB2  GLN   6           HB2      GLN   6   2.161  -2.317   0.859
   58    HB3  GLN   6           HB1      GLN   6   1.702  -3.972   0.517
   59    HG2  GLN   6           HG2      GLN   6   2.933  -3.730  -1.674
   60    HG3  GLN   6           HG1      GLN   6   3.568  -2.215  -1.054
   61   HE21  GLN   6          HE21      GLN   6   4.419  -5.262  -1.530
   62   HE22  GLN   6          HE22      GLN   6   5.500  -5.508  -0.206
   63    H    MK8   7           H        MK8   7  -0.306  -1.803   1.594
   64    HB   MK8   7          HB11      MK8   7  -2.907  -2.346   4.004
   65    HBA  MK8   7          HB12      MK8   7  -2.680  -0.992   2.927
   66    HD   MK8   7          HD11      MK8   7  -1.914  -2.031   5.888
   67    HDA  MK8   7          HD12      MK8   7  -1.914  -0.319   5.589
   68    HE   MK8   7           HE1      MK8   7  -0.448  -1.345   7.659
   69    HG   MK8   7          HG11      MK8   7  -0.559  -0.554   3.650
   70    HGA  MK8   7          HG12      MK8   7  -0.210  -2.252   4.012
   71    HB1  MK8   7          HB21      MK8   7  -1.239  -4.288   3.532
   72   HB1A  MK8   7          HB22      MK8   7  -1.361  -4.938   1.898
   73   HB1B  MK8   7          HB23      MK8   7  -2.810  -4.768   2.888
   74    H    LEU   8           HN       LEU   8  -2.600  -1.091   0.340
   75    HA   LEU   8           HA       LEU   8  -5.400  -1.198   0.123
   76    HB2  LEU   8           HB2      LEU   8  -3.871   0.730  -0.488
   77    HB3  LEU   8           HB1      LEU   8  -3.565  -0.101  -1.997
   78    HG   LEU   8           HG       LEU   8  -6.163  -0.019  -2.289
   79   HD11  LEU   8          HD11      LEU   8  -7.409   1.224  -0.923
   80   HD12  LEU   8          HD12      LEU   8  -6.247   2.550  -0.942
   81   HD13  LEU   8          HD13      LEU   8  -6.036   1.209   0.184
   82   HD21  LEU   8          HD21      LEU   8  -5.392   1.276  -3.914
   83   HD22  LEU   8          HD22      LEU   8  -4.037   1.825  -2.927
   84   HD23  LEU   8          HD23      LEU   8  -5.596   2.644  -2.820
   85    H    GLN   9           HN       GLN   9  -2.892  -2.847  -1.775
   86    HA   GLN   9           HA       GLN   9  -4.672  -3.783  -3.840
   87    HB2  GLN   9           HB2      GLN   9  -1.770  -4.272  -3.264
   88    HB3  GLN   9           HB1      GLN   9  -2.615  -5.175  -4.508
   89    HG2  GLN   9           HG2      GLN   9  -2.433  -2.168  -4.425
   90    HG3  GLN   9           HG1      GLN   9  -1.338  -3.205  -5.332
   91   HE21  GLN   9          HE21      GLN   9  -1.789  -3.071  -7.420
   92   HE22  GLN   9          HE22      GLN   9  -3.368  -3.058  -8.125
   93    H    ASP  10           HN       ASP  10  -2.909  -5.453  -1.176
   94    HA   ASP  10           HA       ASP  10  -3.823  -8.060  -1.765
   95    HB2  ASP  10           HB2      ASP  10  -1.761  -7.547  -0.466
   96    HB3  ASP  10           HB1      ASP  10  -2.764  -7.059   0.893
   97    H    SER  11           HN       SER  11  -5.654  -5.510  -0.435
   98    HA   SER  11           HA       SER  11  -7.300  -7.123   1.326
   99    HB2  SER  11           HB2      SER  11  -8.661  -4.951   1.530
  100    HB3  SER  11           HB1      SER  11  -7.014  -4.932   2.150
  101    HG   SER  11           HG       SER  11  -8.106  -3.667  -0.088
  102    HN1  NH2  12           HN1      NH2  12  -8.966  -4.941  -1.015
  103    HN2  NH2  12           HN2      NH2  12  -9.874  -6.211  -1.742
  Start of MODEL    5
    1    H1   ACE   0           H1       ACE   0   7.076   4.735   3.763
    2    H2   ACE   0           H2       ACE   0   6.058   4.897   5.194
    3    H3   ACE   0           H3       ACE   0   6.794   6.326   4.469
    4    H    HIS   1           HN       HIS   1   6.293   6.451   1.985
    5    HA   HIS   1           HA       HIS   1   3.459   6.786   1.698
    6    HB2  HIS   1           HB2      HIS   1   5.816   7.399  -0.067
    7    HB3  HIS   1           HB1      HIS   1   4.174   7.547  -0.674
    8    HD1  HIS   1           HD1      HIS   1   2.822   8.820   1.771
    9    HD2  HIS   1           HD2      HIS   1   6.496  10.036   0.245
   10    HE1  HIS   1           HE1      HIS   1   3.107  11.205   2.516
   11    HE2  HIS   1           HE2      HIS   1   5.374  11.888   1.657
   12    H    LYS   2           HN       LYS   2   5.854   4.471   0.536
   13    HA   LYS   2           HA       LYS   2   4.291   3.246  -1.508
   14    HB2  LYS   2           HB2      LYS   2   6.803   2.347  -0.109
   15    HB3  LYS   2           HB1      LYS   2   6.008   1.378  -1.331
   16    HG2  LYS   2           HG2      LYS   2   6.277   3.217  -2.946
   17    HG3  LYS   2           HG1      LYS   2   7.148   4.140  -1.721
   18    HD2  LYS   2           HD2      LYS   2   8.832   2.361  -1.586
   19    HD3  LYS   2           HD1      LYS   2   7.967   1.455  -2.826
   20    HE2  LYS   2           HE2      LYS   2   9.220   4.184  -3.175
   21    HE3  LYS   2           HE1      LYS   2   9.887   2.660  -3.756
   22    HZ1  LYS   2           HZ1      LYS   2   8.831   3.373  -5.622
   23    HZ2  LYS   2           HZ2      LYS   2   7.625   4.209  -4.781
   24    HZ3  LYS   2           HZ3      LYS   2   7.548   2.525  -4.916
   25    H    MK8   3           H        MK8   3   4.899   2.272   1.923
   26    HB   MK8   3          HB11      MK8   3   3.371   2.082   4.023
   27    HBA  MK8   3          HB12      MK8   3   4.790   1.075   4.065
   28    HD   MK8   3          HD11      MK8   3   1.120  -0.219   4.347
   29    HDA  MK8   3          HD12      MK8   3   1.300   1.359   5.073
   30    HE   MK8   3           HE1      MK8   3   1.490  -0.101   7.378
   31    HG   MK8   3          HG11      MK8   3   3.544   0.470   5.971
   32    HGA  MK8   3          HG12      MK8   3   3.309  -0.842   4.831
   33    HB1  MK8   3          HB21      MK8   3   3.757  -1.460   2.564
   34   HB1A  MK8   3          HB22      MK8   3   5.272  -0.587   2.342
   35   HB1B  MK8   3          HB23      MK8   3   4.195  -0.845   0.969
   36    H    LEU   4           HN       LEU   4   1.826   2.620   2.693
   37    HA   LEU   4           HA       LEU   4  -0.649   1.502   2.924
   38    HB2  LEU   4           HB2      LEU   4  -0.008   3.913   3.303
   39    HB3  LEU   4           HB1      LEU   4  -0.237   4.166   1.586
   40    HG   LEU   4           HG       LEU   4  -2.646   3.245   2.024
   41   HD11  LEU   4          HD11      LEU   4  -2.172   2.534   4.367
   42   HD12  LEU   4          HD12      LEU   4  -3.550   3.624   4.213
   43   HD13  LEU   4          HD13      LEU   4  -2.004   4.236   4.800
   44   HD21  LEU   4          HD21      LEU   4  -1.518   5.783   1.896
   45   HD22  LEU   4          HD22      LEU   4  -2.634   5.845   3.260
   46   HD23  LEU   4          HD23      LEU   4  -3.213   5.355   1.668
   47    H    HIS   5           HN       HIS   5   1.094   2.053  -0.065
   48    HA   HIS   5           HA       HIS   5  -1.038   1.746  -1.919
   49    HB2  HIS   5           HB2      HIS   5   1.935   1.688  -2.054
   50    HB3  HIS   5           HB1      HIS   5   1.054   0.940  -3.382
   51    HD1  HIS   5           HD1      HIS   5   0.585   4.225  -1.489
   52    HD2  HIS   5           HD2      HIS   5   0.845   2.760  -5.372
   53    HE1  HIS   5           HE1      HIS   5   0.222   6.212  -2.990
   54    HE2  HIS   5           HE2      HIS   5   0.263   5.277  -5.324
   55    H    GLN   6           HN       GLN   6   1.310  -0.428  -0.442
   56    HA   GLN   6           HA       GLN   6   0.660  -2.846  -1.713
   57    HB2  GLN   6           HB2      GLN   6   2.058  -2.160   0.841
   58    HB3  GLN   6           HB1      GLN   6   1.657  -3.832   0.508
   59    HG2  GLN   6           HG2      GLN   6   3.231  -2.115  -1.394
   60    HG3  GLN   6           HG1      GLN   6   3.975  -3.094  -0.138
   61   HE21  GLN   6          HE21      GLN   6   4.676  -4.988  -0.810
   62   HE22  GLN   6          HE22      GLN   6   4.030  -5.907  -2.120
   63    H    MK8   7           H        MK8   7  -0.310  -1.878   1.639
   64    HB   MK8   7          HB11      MK8   7  -2.932  -2.490   4.028
   65    HBA  MK8   7          HB12      MK8   7  -2.865  -1.123   2.945
   66    HD   MK8   7          HD11      MK8   7  -1.992  -1.964   5.877
   67    HDA  MK8   7          HD12      MK8   7  -2.074  -0.270   5.507
   68    HE   MK8   7           HE1      MK8   7  -0.584  -1.101   7.619
   69    HG   MK8   7          HG11      MK8   7  -0.739  -0.518   3.575
   70    HGA  MK8   7          HG12      MK8   7  -0.277  -2.168   4.008
   71    HB1  MK8   7          HB21      MK8   7  -0.744  -4.616   2.423
   72   HB1A  MK8   7          HB22      MK8   7  -2.424  -5.096   2.186
   73   HB1B  MK8   7          HB23      MK8   7  -1.922  -4.381   3.717
   74    H    LEU   8           HN       LEU   8  -2.816  -1.213   0.337
   75    HA   LEU   8           HA       LEU   8  -5.601  -1.521   0.178
   76    HB2  LEU   8           HB2      LEU   8  -4.212   0.498  -0.478
   77    HB3  LEU   8           HB1      LEU   8  -3.874  -0.325  -1.983
   78    HG   LEU   8           HG       LEU   8  -6.474  -0.397  -2.244
   79   HD11  LEU   8          HD11      LEU   8  -6.605   2.172  -0.852
   80   HD12  LEU   8          HD12      LEU   8  -6.448   0.780   0.218
   81   HD13  LEU   8          HD13      LEU   8  -7.781   0.860  -0.933
   82   HD21  LEU   8          HD21      LEU   8  -4.452   1.517  -2.949
   83   HD22  LEU   8          HD22      LEU   8  -6.018   2.309  -2.769
   84   HD23  LEU   8          HD23      LEU   8  -5.839   0.952  -3.882
   85    H    GLN   9           HN       GLN   9  -3.047  -2.951  -1.867
   86    HA   GLN   9           HA       GLN   9  -4.872  -4.046  -3.812
   87    HB2  GLN   9           HB2      GLN   9  -1.894  -4.289  -3.453
   88    HB3  GLN   9           HB1      GLN   9  -2.765  -5.175  -4.695
   89    HG2  GLN   9           HG2      GLN   9  -3.512  -3.122  -5.705
   90    HG3  GLN   9           HG1      GLN   9  -2.789  -2.179  -4.403
   91   HE21  GLN   9          HE21      GLN   9  -2.389  -2.881  -7.500
   92   HE22  GLN   9          HE22      GLN   9  -0.665  -2.853  -7.630
   93    H    ASP  10           HN       ASP  10  -3.056  -5.372  -1.056
   94    HA   ASP  10           HA       ASP  10  -3.544  -8.127  -1.577
   95    HB2  ASP  10           HB2      ASP  10  -1.694  -7.340  -0.116
   96    HB3  ASP  10           HB1      ASP  10  -2.874  -6.805   1.072
   97    H    SER  11           HN       SER  11  -5.340  -5.579  -0.021
   98    HA   SER  11           HA       SER  11  -7.325  -7.280   1.232
   99    HB2  SER  11           HB2      SER  11  -8.351  -5.201   1.978
  100    HB3  SER  11           HB1      SER  11  -6.612  -5.097   2.237
  101    HG   SER  11           HG       SER  11  -8.192  -3.836   0.274
  102    HN1  NH2  12           HN1      NH2  12  -6.778  -5.977  -1.848
  103    HN2  NH2  12           HN2      NH2  12  -8.366  -6.183  -2.492
  Start of MODEL    6
    1    H1   ACE   0           H1       ACE   0   6.597   4.427   4.743
    2    H2   ACE   0           H2       ACE   0   6.793   6.177   4.831
    3    H3   ACE   0           H3       ACE   0   7.498   5.278   3.488
    4    H    HIS   1           HN       HIS   1   6.425   6.454   1.896
    5    HA   HIS   1           HA       HIS   1   3.581   6.811   1.844
    6    HB2  HIS   1           HB2      HIS   1   5.373   8.330   0.801
    7    HB3  HIS   1           HB1      HIS   1   5.426   7.173  -0.520
    8    HD1  HIS   1           HD1      HIS   1   2.691   6.646  -1.328
    9    HD2  HIS   1           HD2      HIS   1   3.778  10.395   0.102
   10    HE1  HIS   1           HE1      HIS   1   0.935   8.229  -2.184
   11    HE2  HIS   1           HE2      HIS   1   1.541  10.463  -1.194
   12    H    LYS   2           HN       LYS   2   5.862   4.500   0.348
   13    HA   LYS   2           HA       LYS   2   4.023   3.350  -1.481
   14    HB2  LYS   2           HB2      LYS   2   5.693   1.578  -1.858
   15    HB3  LYS   2           HB1      LYS   2   6.326   3.197  -2.034
   16    HG2  LYS   2           HG2      LYS   2   7.511   3.015   0.039
   17    HG3  LYS   2           HG1      LYS   2   6.734   1.469   0.401
   18    HD2  LYS   2           HD2      LYS   2   7.786   0.554  -1.667
   19    HD3  LYS   2           HD1      LYS   2   8.660   2.075  -1.838
   20    HE2  LYS   2           HE2      LYS   2  10.058   0.377  -0.793
   21    HE3  LYS   2           HE1      LYS   2   9.743   1.699   0.327
   22    HZ1  LYS   2           HZ1      LYS   2   8.229   0.389   1.533
   23    HZ2  LYS   2           HZ2      LYS   2   9.551  -0.626   1.245
   24    HZ3  LYS   2           HZ3      LYS   2   8.142  -0.794   0.325
   25    H    MK8   3           H        MK8   3   4.773   2.444   1.898
   26    HB   MK8   3          HB11      MK8   3   3.377   2.193   4.021
   27    HBA  MK8   3          HB12      MK8   3   4.797   1.186   4.077
   28    HD   MK8   3          HD11      MK8   3   1.108   0.049   4.349
   29    HDA  MK8   3          HD12      MK8   3   1.357   1.544   5.217
   30    HE   MK8   3           HE1      MK8   3   1.472  -0.122   7.381
   31    HG   MK8   3          HG11      MK8   3   3.572   0.585   5.988
   32    HGA  MK8   3          HG12      MK8   3   3.284  -0.724   4.853
   33    HB1  MK8   3          HB21      MK8   3   4.740  -0.496   1.097
   34   HB1A  MK8   3          HB22      MK8   3   3.590  -1.386   2.094
   35   HB1B  MK8   3          HB23      MK8   3   5.044  -0.707   2.824
   36    H    LEU   4           HN       LEU   4   1.761   2.633   2.725
   37    HA   LEU   4           HA       LEU   4  -0.669   1.401   2.971
   38    HB2  LEU   4           HB2      LEU   4  -0.137   3.806   3.447
   39    HB3  LEU   4           HB1      LEU   4  -0.303   4.130   1.735
   40    HG   LEU   4           HG       LEU   4  -2.718   3.196   2.021
   41   HD11  LEU   4          HD11      LEU   4  -3.666   2.996   4.076
   42   HD12  LEU   4          HD12      LEU   4  -2.590   4.182   4.814
   43   HD13  LEU   4          HD13      LEU   4  -2.017   2.542   4.507
   44   HD21  LEU   4          HD21      LEU   4  -3.491   5.442   2.795
   45   HD22  LEU   4          HD22      LEU   4  -2.333   5.470   1.465
   46   HD23  LEU   4          HD23      LEU   4  -1.803   5.845   3.105
   47    H    HIS   5           HN       HIS   5   1.072   1.947   0.019
   48    HA   HIS   5           HA       HIS   5  -1.081   1.690  -1.837
   49    HB2  HIS   5           HB2      HIS   5   1.256   2.688  -2.244
   50    HB3  HIS   5           HB1      HIS   5   1.808   1.027  -2.409
   51    HD1  HIS   5           HD1      HIS   5   0.054  -0.321  -4.263
   52    HD2  HIS   5           HD2      HIS   5   0.799   3.752  -4.675
   53    HE1  HIS   5           HE1      HIS   5  -0.494   0.233  -6.654
   54    HE2  HIS   5           HE2      HIS   5  -0.113   2.711  -6.855
   55    H    GLN   6           HN       GLN   6   1.300  -0.481  -0.410
   56    HA   GLN   6           HA       GLN   6   0.615  -2.886  -1.736
   57    HB2  GLN   6           HB2      GLN   6   2.182  -2.229   0.725
   58    HB3  GLN   6           HB1      GLN   6   1.736  -3.895   0.427
   59    HG2  GLN   6           HG2      GLN   6   3.127  -2.274  -1.669
   60    HG3  GLN   6           HG1      GLN   6   4.023  -3.070  -0.379
   61   HE21  GLN   6          HE21      GLN   6   4.844  -4.925  -1.003
   62   HE22  GLN   6          HE22      GLN   6   4.121  -6.044  -2.098
   63    H    MK8   7           H        MK8   7  -0.462  -1.597   1.444
   64    HB   MK8   7          HB11      MK8   7  -3.004  -2.132   3.932
   65    HBA  MK8   7          HB12      MK8   7  -2.833  -0.860   2.749
   66    HD   MK8   7          HD11      MK8   7  -2.140  -1.621   5.742
   67    HDA  MK8   7          HD12      MK8   7  -2.022   0.084   5.417
   68    HE   MK8   7           HE1      MK8   7  -0.652  -1.046   7.525
   69    HG   MK8   7          HG11      MK8   7  -0.766  -0.231   3.480
   70    HGA  MK8   7          HG12      MK8   7  -0.299  -1.880   3.924
   71    HB1  MK8   7          HB21      MK8   7  -1.352  -4.826   2.034
   72   HB1A  MK8   7          HB22      MK8   7  -2.742  -4.605   3.095
   73   HB1B  MK8   7          HB23      MK8   7  -1.154  -4.021   3.593
   74    H    LEU   8           HN       LEU   8  -2.786  -1.121   0.269
   75    HA   LEU   8           HA       LEU   8  -5.562  -1.416   0.069
   76    HB2  LEU   8           HB2      LEU   8  -4.133   0.560  -0.610
   77    HB3  LEU   8           HB1      LEU   8  -3.781  -0.302  -2.090
   78    HG   LEU   8           HG       LEU   8  -6.360  -0.325  -2.434
   79   HD11  LEU   8          HD11      LEU   8  -7.506   0.540  -0.704
   80   HD12  LEU   8          HD12      LEU   8  -7.041   2.096  -1.392
   81   HD13  LEU   8          HD13      LEU   8  -6.101   1.400  -0.072
   82   HD21  LEU   8          HD21      LEU   8  -6.248   1.837  -3.544
   83   HD22  LEU   8          HD22      LEU   8  -4.767   0.916  -3.806
   84   HD23  LEU   8          HD23      LEU   8  -4.789   2.237  -2.638
   85    H    GLN   9           HN       GLN   9  -3.006  -2.937  -1.937
   86    HA   GLN   9           HA       GLN   9  -4.873  -4.066  -3.830
   87    HB2  GLN   9           HB2      GLN   9  -1.895  -4.235  -3.541
   88    HB3  GLN   9           HB1      GLN   9  -2.752  -5.293  -4.653
   89    HG2  GLN   9           HG2      GLN   9  -3.703  -3.315  -5.764
   90    HG3  GLN   9           HG1      GLN   9  -2.766  -2.284  -4.686
   91   HE21  GLN   9          HE21      GLN   9  -2.843  -3.359  -7.709
   92   HE22  GLN   9          HE22      GLN   9  -1.156  -3.426  -8.080
   93    H    ASP  10           HN       ASP  10  -3.064  -5.370  -1.054
   94    HA   ASP  10           HA       ASP  10  -3.542  -8.127  -1.562
   95    HB2  ASP  10           HB2      ASP  10  -1.710  -7.321  -0.094
   96    HB3  ASP  10           HB1      ASP  10  -2.900  -6.806   1.093
   97    H    SER  11           HN       SER  11  -5.422  -5.617  -0.022
   98    HA   SER  11           HA       SER  11  -7.352  -7.377   1.226
   99    HB2  SER  11           HB2      SER  11  -7.518  -4.360   0.873
  100    HB3  SER  11           HB1      SER  11  -8.295  -5.337   2.118
  101    HG   SER  11           HG       SER  11  -6.587  -4.689   3.186
  102    HN1  NH2  12           HN1      NH2  12  -9.800  -5.957   0.498
  103    HN2  NH2  12           HN2      NH2  12 -10.120  -6.305  -1.164
  Start of MODEL    7
    1    H1   ACE   0           H1       ACE   0   6.284   4.360   4.900
    2    H2   ACE   0           H2       ACE   0   6.388   6.117   5.004
    3    H3   ACE   0           H3       ACE   0   7.222   5.259   3.708
    4    H    HIS   1           HN       HIS   1   6.188   6.426   2.079
    5    HA   HIS   1           HA       HIS   1   3.339   6.591   1.829
    6    HB2  HIS   1           HB2      HIS   1   5.612   7.380   0.021
    7    HB3  HIS   1           HB1      HIS   1   3.934   7.500  -0.496
    8    HD1  HIS   1           HD1      HIS   1   2.628   8.628   2.004
    9    HD2  HIS   1           HD2      HIS   1   6.261   9.992   0.509
   10    HE1  HIS   1           HE1      HIS   1   2.889  10.965   2.894
   11    HE2  HIS   1           HE2      HIS   1   5.071  11.785   1.940
   12    H    LYS   2           HN       LYS   2   5.832   4.430   0.637
   13    HA   LYS   2           HA       LYS   2   4.364   3.187  -1.469
   14    HB2  LYS   2           HB2      LYS   2   6.840   2.273   0.005
   15    HB3  LYS   2           HB1      LYS   2   6.137   1.408  -1.346
   16    HG2  LYS   2           HG2      LYS   2   6.508   3.331  -2.798
   17    HG3  LYS   2           HG1      LYS   2   7.203   4.226  -1.447
   18    HD2  LYS   2           HD2      LYS   2   8.977   2.550  -1.245
   19    HD3  LYS   2           HD1      LYS   2   8.283   1.651  -2.593
   20    HE2  LYS   2           HE2      LYS   2   9.382   4.464  -2.723
   21    HE3  LYS   2           HE1      LYS   2  10.199   3.011  -3.295
   22    HZ1  LYS   2           HZ1      LYS   2   7.605   4.012  -4.342
   23    HZ2  LYS   2           HZ2      LYS   2   8.484   2.692  -4.931
   24    HZ3  LYS   2           HZ3      LYS   2   9.106   4.258  -5.084
   25    H    MK8   3           H        MK8   3   4.894   2.292   1.970
   26    HB   MK8   3          HB11      MK8   3   3.547   2.108   4.037
   27    HBA  MK8   3          HB12      MK8   3   4.861   0.966   4.115
   28    HD   MK8   3          HD11      MK8   3   1.114   0.458   4.278
   29    HDA  MK8   3          HD12      MK8   3   1.542   1.717   5.404
   30    HE   MK8   3           HE1      MK8   3   0.895   0.296   7.344
   31    HG   MK8   3          HG11      MK8   3   3.577   0.464   5.999
   32    HGA  MK8   3          HG12      MK8   3   3.117  -0.780   4.847
   33    HB1  MK8   3          HB21      MK8   3   5.025  -0.540   1.348
   34   HB1A  MK8   3          HB22      MK8   3   3.556  -1.413   1.782
   35   HB1B  MK8   3          HB23      MK8   3   4.753  -1.034   3.020
   36    H    LEU   4           HN       LEU   4   1.838   2.531   2.870
   37    HA   LEU   4           HA       LEU   4  -0.622   1.393   3.019
   38    HB2  LEU   4           HB2      LEU   4  -0.012   3.737   3.595
   39    HB3  LEU   4           HB1      LEU   4  -0.101   4.146   1.896
   40    HG   LEU   4           HG       LEU   4  -2.573   3.350   2.058
   41   HD11  LEU   4          HD11      LEU   4  -3.628   3.547   4.217
   42   HD12  LEU   4          HD12      LEU   4  -2.086   3.934   4.981
   43   HD13  LEU   4          HD13      LEU   4  -2.359   2.325   4.313
   44   HD21  LEU   4          HD21      LEU   4  -2.431   5.565   1.635
   45   HD22  LEU   4          HD22      LEU   4  -1.316   5.863   2.969
   46   HD23  LEU   4          HD23      LEU   4  -3.039   5.663   3.288
   47    H    HIS   5           HN       HIS   5   1.154   1.992   0.071
   48    HA   HIS   5           HA       HIS   5  -1.015   1.870  -1.780
   49    HB2  HIS   5           HB2      HIS   5   1.292   2.864  -2.211
   50    HB3  HIS   5           HB1      HIS   5   1.888   1.218  -2.356
   51    HD1  HIS   5           HD1      HIS   5   0.350  -0.202  -4.281
   52    HD2  HIS   5           HD2      HIS   5   0.707   3.929  -4.622
   53    HE1  HIS   5           HE1      HIS   5  -0.167   0.328  -6.686
   54    HE2  HIS   5           HE2      HIS   5   0.046   2.829  -6.865
   55    H    GLN   6           HN       GLN   6   1.358  -0.489  -0.561
   56    HA   GLN   6           HA       GLN   6   0.510  -2.785  -1.985
   57    HB2  GLN   6           HB2      GLN   6   2.084  -2.368   0.534
   58    HB3  GLN   6           HB1      GLN   6   1.530  -3.979   0.135
   59    HG2  GLN   6           HG2      GLN   6   2.713  -3.792  -2.034
   60    HG3  GLN   6           HG1      GLN   6   3.362  -2.247  -1.507
   61   HE21  GLN   6          HE21      GLN   6   4.051  -5.430  -1.761
   62   HE22  GLN   6          HE22      GLN   6   5.257  -5.564  -0.533
   63    H    MK8   7           H        MK8   7  -0.465  -1.495   1.170
   64    HB   MK8   7          HB11      MK8   7  -2.999  -1.823   3.680
   65    HBA  MK8   7          HB12      MK8   7  -2.807  -0.599   2.451
   66    HD   MK8   7          HD11      MK8   7   0.156  -2.406   4.510
   67    HDA  MK8   7          HD12      MK8   7  -1.492  -2.375   5.079
   68    HE   MK8   7           HE1      MK8   7  -0.681  -1.399   7.060
   69    HG   MK8   7          HG11      MK8   7  -1.234   0.105   3.948
   70    HGA  MK8   7          HG12      MK8   7  -0.249  -0.918   2.918
   71    HB1  MK8   7          HB21      MK8   7  -2.082  -4.740   1.827
   72   HB1A  MK8   7          HB22      MK8   7  -2.664  -4.049   3.342
   73   HB1B  MK8   7          HB23      MK8   7  -0.948  -3.974   2.943
   74    H    LEU   8           HN       LEU   8  -2.681  -0.968  -0.085
   75    HA   LEU   8           HA       LEU   8  -5.484  -1.099  -0.327
   76    HB2  LEU   8           HB2      LEU   8  -3.991   0.775  -1.091
   77    HB3  LEU   8           HB1      LEU   8  -3.545  -0.211  -2.465
   78    HG   LEU   8           HG       LEU   8  -6.097  -0.226  -3.000
   79   HD11  LEU   8          HD11      LEU   8  -7.252   1.853  -2.301
   80   HD12  LEU   8          HD12      LEU   8  -5.938   2.164  -1.167
   81   HD13  LEU   8          HD13      LEU   8  -6.954   0.736  -0.969
   82   HD21  LEU   8          HD21      LEU   8  -5.083   2.493  -3.438
   83   HD22  LEU   8          HD22      LEU   8  -5.633   1.280  -4.594
   84   HD23  LEU   8          HD23      LEU   8  -4.000   1.192  -3.934
   85    H    GLN   9           HN       GLN   9  -2.921  -2.923  -1.929
   86    HA   GLN   9           HA       GLN   9  -4.612  -4.124  -3.924
   87    HB2  GLN   9           HB2      GLN   9  -1.725  -4.476  -3.204
   88    HB3  GLN   9           HB1      GLN   9  -2.512  -5.539  -4.357
   89    HG2  GLN   9           HG2      GLN   9  -2.424  -2.542  -4.627
   90    HG3  GLN   9           HG1      GLN   9  -1.249  -3.632  -5.355
   91   HE21  GLN   9          HE21      GLN   9  -1.612  -3.866  -7.450
   92   HE22  GLN   9          HE22      GLN   9  -3.159  -3.972  -8.215
   93    H    ASP  10           HN       ASP  10  -2.752  -5.583  -1.171
   94    HA   ASP  10           HA       ASP  10  -3.755  -8.196  -1.531
   95    HB2  ASP  10           HB2      ASP  10  -1.612  -7.643  -0.385
   96    HB3  ASP  10           HB1      ASP  10  -2.522  -7.099   1.018
   97    H    SER  11           HN       SER  11  -5.626  -5.613  -0.466
   98    HA   SER  11           HA       SER  11  -7.126  -7.002   1.602
   99    HB2  SER  11           HB2      SER  11  -7.652  -4.281   0.377
  100    HB3  SER  11           HB1      SER  11  -8.488  -4.960   1.771
  101    HG   SER  11           HG       SER  11  -6.330  -5.134   2.729
  102    HN1  NH2  12           HN1      NH2  12  -8.899  -5.304  -1.071
  103    HN2  NH2  12           HN2      NH2  12  -9.801  -6.704  -1.511
  Start of MODEL    8
    1    H1   ACE   0           H1       ACE   0   6.314   5.456   5.248
    2    H2   ACE   0           H2       ACE   0   7.160   6.256   3.923
    3    H3   ACE   0           H3       ACE   0   7.009   4.498   3.940
    4    H    HIS   1           HN       HIS   1   6.140   6.652   1.998
    5    HA   HIS   1           HA       HIS   1   3.269   6.720   1.974
    6    HB2  HIS   1           HB2      HIS   1   4.903   8.465   1.014
    7    HB3  HIS   1           HB1      HIS   1   5.059   7.389  -0.366
    8    HD1  HIS   1           HD1      HIS   1   2.363   6.643  -1.174
    9    HD2  HIS   1           HD2      HIS   1   3.145  10.415   0.389
   10    HE1  HIS   1           HE1      HIS   1   0.482   8.108  -1.974
   11    HE2  HIS   1           HE2      HIS   1   1.039  10.406  -1.109
   12    H    LYS   2           HN       LYS   2   5.736   4.615   0.658
   13    HA   LYS   2           HA       LYS   2   4.232   3.371  -1.416
   14    HB2  LYS   2           HB2      LYS   2   6.784   2.561  -0.038
   15    HB3  LYS   2           HB1      LYS   2   6.041   1.581  -1.284
   16    HG2  LYS   2           HG2      LYS   2   6.213   3.530  -2.834
   17    HG3  LYS   2           HG1      LYS   2   7.126   4.377  -1.586
   18    HD2  LYS   2           HD2      LYS   2   8.798   2.575  -1.600
   19    HD3  LYS   2           HD1      LYS   2   7.896   1.759  -2.876
   20    HE2  LYS   2           HE2      LYS   2   9.188   4.487  -3.069
   21    HE3  LYS   2           HE1      LYS   2   9.796   2.998  -3.787
   22    HZ1  LYS   2           HZ1      LYS   2   7.853   4.803  -4.794
   23    HZ2  LYS   2           HZ2      LYS   2   7.199   3.248  -4.678
   24    HZ3  LYS   2           HZ3      LYS   2   8.611   3.505  -5.573
   25    H    MK8   3           H        MK8   3   4.975   2.286   1.953
   26    HB   MK8   3          HB11      MK8   3   3.454   1.953   4.098
   27    HBA  MK8   3          HB12      MK8   3   4.944   1.055   4.067
   28    HD   MK8   3          HD11      MK8   3   1.376  -0.440   4.350
   29    HDA  MK8   3          HD12      MK8   3   1.489   1.055   5.243
   30    HE   MK8   3           HE1      MK8   3   1.820  -0.684   7.355
   31    HG   MK8   3          HG11      MK8   3   3.799   0.283   5.976
   32    HGA  MK8   3          HG12      MK8   3   3.623  -0.999   4.790
   33    HB1  MK8   3          HB21      MK8   3   3.788  -1.497   2.024
   34   HB1A  MK8   3          HB22      MK8   3   5.272  -0.780   2.652
   35   HB1B  MK8   3          HB23      MK8   3   4.821  -0.534   0.965
   36    H    LEU   4           HN       LEU   4   1.925   2.553   2.585
   37    HA   LEU   4           HA       LEU   4  -0.508   1.273   2.898
   38    HB2  LEU   4           HB2      LEU   4  -0.010   3.718   3.334
   39    HB3  LEU   4           HB1      LEU   4  -0.272   3.991   1.624
   40    HG   LEU   4           HG       LEU   4  -2.609   2.912   2.038
   41   HD11  LEU   4          HD11      LEU   4  -2.893   3.975   4.666
   42   HD12  LEU   4          HD12      LEU   4  -1.597   2.780   4.683
   43   HD13  LEU   4          HD13      LEU   4  -3.199   2.333   4.099
   44   HD21  LEU   4          HD21      LEU   4  -2.177   5.268   1.468
   45   HD22  LEU   4          HD22      LEU   4  -2.026   5.629   3.188
   46   HD23  LEU   4          HD23      LEU   4  -3.562   5.056   2.538
   47    H    HIS   5           HN       HIS   5   1.088   2.210  -0.118
   48    HA   HIS   5           HA       HIS   5  -0.989   1.800  -1.958
   49    HB2  HIS   5           HB2      HIS   5   1.444   2.759  -2.239
   50    HB3  HIS   5           HB1      HIS   5   1.844   1.092  -2.638
   51    HD1  HIS   5           HD1      HIS   5   0.040   0.116  -4.615
   52    HD2  HIS   5           HD2      HIS   5   0.858   4.190  -4.432
   53    HE1  HIS   5           HE1      HIS   5  -0.586   1.042  -6.873
   54    HE2  HIS   5           HE2      HIS   5  -0.078   3.500  -6.735
   55    H    GLN   6           HN       GLN   6   1.317  -0.382  -0.463
   56    HA   GLN   6           HA       GLN   6   0.688  -2.761  -1.890
   57    HB2  GLN   6           HB2      GLN   6   2.286  -2.126   0.534
   58    HB3  GLN   6           HB1      GLN   6   1.750  -3.783   0.344
   59    HG2  GLN   6           HG2      GLN   6   2.801  -3.759  -1.933
   60    HG3  GLN   6           HG1      GLN   6   3.502  -2.202  -1.525
   61   HE21  GLN   6          HE21      GLN   6   4.276  -5.289  -1.786
   62   HE22  GLN   6          HE22      GLN   6   5.476  -5.430  -0.553
   63    H    MK8   7           H        MK8   7  -0.336  -1.700   1.416
   64    HB   MK8   7          HB11      MK8   7  -2.839  -2.422   3.890
   65    HBA  MK8   7          HB12      MK8   7  -2.642  -1.024   2.864
   66    HD   MK8   7          HD11      MK8   7  -1.724  -2.330   5.745
   67    HDA  MK8   7          HD12      MK8   7  -1.829  -0.600   5.630
   68    HE   MK8   7           HE1      MK8   7  -0.252  -1.700   7.540
   69    HG   MK8   7          HG11      MK8   7  -0.544  -0.566   3.621
   70    HGA  MK8   7          HG12      MK8   7  -0.116  -2.275   3.792
   71    HB1  MK8   7          HB21      MK8   7  -1.259  -4.324   3.384
   72   HB1A  MK8   7          HB22      MK8   7  -1.201  -4.888   1.715
   73   HB1B  MK8   7          HB23      MK8   7  -2.740  -4.841   2.574
   74    H    LEU   8           HN       LEU   8  -2.544  -1.168   0.097
   75    HA   LEU   8           HA       LEU   8  -5.357  -1.235  -0.065
   76    HB2  LEU   8           HB2      LEU   8  -3.845   0.652  -0.789
   77    HB3  LEU   8           HB1      LEU   8  -3.511  -0.262  -2.243
   78    HG   LEU   8           HG       LEU   8  -6.090  -0.191  -2.614
   79   HD11  LEU   8          HD11      LEU   8  -6.863   2.164  -1.712
   80   HD12  LEU   8          HD12      LEU   8  -5.742   1.775  -0.407
   81   HD13  LEU   8          HD13      LEU   8  -7.092   0.696  -0.761
   82   HD21  LEU   8          HD21      LEU   8  -4.813   2.484  -2.904
   83   HD22  LEU   8          HD22      LEU   8  -5.805   1.577  -4.045
   84   HD23  LEU   8          HD23      LEU   8  -4.133   1.098  -3.757
   85    H    GLN   9           HN       GLN   9  -2.896  -3.032  -1.877
   86    HA   GLN   9           HA       GLN   9  -4.709  -4.071  -3.863
   87    HB2  GLN   9           HB2      GLN   9  -1.804  -4.451  -3.305
   88    HB3  GLN   9           HB1      GLN   9  -2.635  -5.596  -4.348
   89    HG2  GLN   9           HG2      GLN   9  -3.475  -3.449  -5.562
   90    HG3  GLN   9           HG1      GLN   9  -2.093  -2.696  -4.769
   91   HE21  GLN   9          HE21      GLN   9  -0.392  -2.578  -6.055
   92   HE22  GLN   9          HE22      GLN   9   0.072  -3.738  -7.248
   93    H    ASP  10           HN       ASP  10  -2.953  -5.568  -1.095
   94    HA   ASP  10           HA       ASP  10  -3.914  -8.200  -1.484
   95    HB2  ASP  10           HB2      ASP  10  -1.840  -7.637  -0.224
   96    HB3  ASP  10           HB1      ASP  10  -2.833  -7.024   1.091
   97    H    SER  11           HN       SER  11  -5.738  -5.555  -0.489
   98    HA   SER  11           HA       SER  11  -7.401  -6.905   1.471
   99    HB2  SER  11           HB2      SER  11  -8.757  -4.697   1.302
  100    HB3  SER  11           HB1      SER  11  -7.145  -4.632   2.007
  101    HG   SER  11           HG       SER  11  -8.110  -3.544  -0.337
  102    HN1  NH2  12           HN1      NH2  12  -9.389  -5.084  -0.842
  103    HN2  NH2  12           HN2      NH2  12 -10.112  -6.478  -1.553
  Start of MODEL    9
    1    H1   ACE   0           H1       ACE   0   6.540   6.136   4.802
    2    H2   ACE   0           H2       ACE   0   7.191   5.069   3.557
    3    H3   ACE   0           H3       ACE   0   6.291   4.394   4.915
    4    H    HIS   1           HN       HIS   1   6.049   6.480   2.058
    5    HA   HIS   1           HA       HIS   1   3.184   6.600   1.985
    6    HB2  HIS   1           HB2      HIS   1   4.873   8.324   1.065
    7    HB3  HIS   1           HB1      HIS   1   5.007   7.259  -0.326
    8    HD1  HIS   1           HD1      HIS   1   2.321   6.591  -1.182
    9    HD2  HIS   1           HD2      HIS   1   3.137  10.310   0.483
   10    HE1  HIS   1           HE1      HIS   1   0.466   8.099  -1.962
   11    HE2  HIS   1           HE2      HIS   1   0.906  10.301  -0.822
   12    H    LYS   2           HN       LYS   2   5.674   4.565   0.584
   13    HA   LYS   2           HA       LYS   2   4.146   3.332  -1.481
   14    HB2  LYS   2           HB2      LYS   2   6.718   2.456  -0.155
   15    HB3  LYS   2           HB1      LYS   2   5.976   1.605  -1.493
   16    HG2  LYS   2           HG2      LYS   2   6.240   3.538  -2.924
   17    HG3  LYS   2           HG1      LYS   2   6.920   4.464  -1.586
   18    HD2  LYS   2           HD2      LYS   2   8.768   2.839  -1.431
   19    HD3  LYS   2           HD1      LYS   2   8.100   1.973  -2.814
   20    HE2  LYS   2           HE2      LYS   2   9.079   4.832  -2.821
   21    HE3  LYS   2           HE1      LYS   2   9.950   3.443  -3.466
   22    HZ1  LYS   2           HZ1      LYS   2   7.247   4.044  -4.461
   23    HZ2  LYS   2           HZ2      LYS   2   8.526   3.258  -5.240
   24    HZ3  LYS   2           HZ3      LYS   2   8.564   4.936  -5.038
   25    H    MK8   3           H        MK8   3   4.818   2.400   1.924
   26    HB   MK8   3          HB11      MK8   3   3.569   2.088   4.034
   27    HBA  MK8   3          HB12      MK8   3   4.922   0.990   4.035
   28    HD   MK8   3          HD11      MK8   3   1.205   0.338   4.275
   29    HDA  MK8   3          HD12      MK8   3   1.587   1.539   5.479
   30    HE   MK8   3           HE1      MK8   3   1.046  -0.038   7.327
   31    HG   MK8   3          HG11      MK8   3   3.704   0.401   5.946
   32    HGA  MK8   3          HG12      MK8   3   3.286  -0.840   4.778
   33    HB1  MK8   3          HB21      MK8   3   4.969  -0.899   2.837
   34   HB1A  MK8   3          HB22      MK8   3   4.942  -0.469   1.127
   35   HB1B  MK8   3          HB23      MK8   3   3.620  -1.410   1.817
   36    H    LEU   4           HN       LEU   4   1.804   2.480   2.952
   37    HA   LEU   4           HA       LEU   4  -0.609   1.215   3.085
   38    HB2  LEU   4           HB2      LEU   4  -0.055   3.578   3.779
   39    HB3  LEU   4           HB1      LEU   4  -0.329   4.054   2.117
   40    HG   LEU   4           HG       LEU   4  -2.710   3.057   2.439
   41   HD11  LEU   4          HD11      LEU   4  -1.879   3.371   5.324
   42   HD12  LEU   4          HD12      LEU   4  -2.430   1.897   4.529
   43   HD13  LEU   4          HD13      LEU   4  -3.549   3.238   4.771
   44   HD21  LEU   4          HD21      LEU   4  -2.056   5.527   4.017
   45   HD22  LEU   4          HD22      LEU   4  -3.538   5.156   3.136
   46   HD23  LEU   4          HD23      LEU   4  -2.044   5.474   2.254
   47    H    HIS   5           HN       HIS   5   1.146   1.779   0.202
   48    HA   HIS   5           HA       HIS   5  -1.089   1.810  -1.632
   49    HB2  HIS   5           HB2      HIS   5   1.179   2.909  -2.056
   50    HB3  HIS   5           HB1      HIS   5   1.812   1.292  -2.335
   51    HD1  HIS   5           HD1      HIS   5   0.082  -0.023  -4.245
   52    HD2  HIS   5           HD2      HIS   5   0.633   4.096  -4.415
   53    HE1  HIS   5           HE1      HIS   5  -0.520   0.646  -6.595
   54    HE2  HIS   5           HE2      HIS   5  -0.266   3.149  -6.645
   55    H    GLN   6           HN       GLN   6   1.386  -0.502  -0.571
   56    HA   GLN   6           HA       GLN   6   0.613  -2.763  -2.094
   57    HB2  GLN   6           HB2      GLN   6   2.252  -2.364   0.384
   58    HB3  GLN   6           HB1      GLN   6   1.734  -3.987  -0.016
   59    HG2  GLN   6           HG2      GLN   6   2.849  -3.757  -2.211
   60    HG3  GLN   6           HG1      GLN   6   3.433  -2.175  -1.720
   61   HE21  GLN   6          HE21      GLN   6   4.359  -5.259  -2.048
   62   HE22  GLN   6          HE22      GLN   6   5.588  -5.336  -0.838
   63    H    MK8   7           H        MK8   7  -0.389  -1.600   1.093
   64    HB   MK8   7          HB11      MK8   7  -2.816  -2.129   3.660
   65    HBA  MK8   7          HB12      MK8   7  -2.726  -0.858   2.468
   66    HD   MK8   7          HD11      MK8   7   0.430  -2.571   4.324
   67    HDA  MK8   7          HD12      MK8   7  -1.199  -2.713   4.931
   68    HE   MK8   7           HE1      MK8   7  -0.434  -1.803   6.954
   69    HG   MK8   7          HG11      MK8   7  -1.146  -0.140   3.975
   70    HGA  MK8   7          HG12      MK8   7  -0.148  -1.033   2.841
   71    HB1  MK8   7          HB21      MK8   7  -1.221  -3.983   3.371
   72   HB1A  MK8   7          HB22      MK8   7  -1.125  -4.754   1.789
   73   HB1B  MK8   7          HB23      MK8   7  -2.672  -4.659   2.629
   74    H    LEU   8           HN       LEU   8  -2.605  -1.249  -0.179
   75    HA   LEU   8           HA       LEU   8  -5.400  -1.373  -0.327
   76    HB2  LEU   8           HB2      LEU   8  -3.647   0.350  -1.285
   77    HB3  LEU   8           HB1      LEU   8  -3.760  -0.620  -2.725
   78    HG   LEU   8           HG       LEU   8  -5.092   1.367  -2.977
   79   HD11  LEU   8          HD11      LEU   8  -7.425   0.502  -3.334
   80   HD12  LEU   8          HD12      LEU   8  -6.854  -1.047  -2.715
   81   HD13  LEU   8          HD13      LEU   8  -6.133  -0.361  -4.171
   82   HD21  LEU   8          HD21      LEU   8  -5.477   1.510  -0.391
   83   HD22  LEU   8          HD22      LEU   8  -7.007   0.733  -0.801
   84   HD23  LEU   8          HD23      LEU   8  -6.581   2.281  -1.531
   85    H    GLN   9           HN       GLN   9  -2.943  -3.162  -2.201
   86    HA   GLN   9           HA       GLN   9  -4.850  -4.354  -4.002
   87    HB2  GLN   9           HB2      GLN   9  -1.883  -4.683  -3.661
   88    HB3  GLN   9           HB1      GLN   9  -2.800  -5.702  -4.758
   89    HG2  GLN   9           HG2      GLN   9  -2.740  -2.694  -4.895
   90    HG3  GLN   9           HG1      GLN   9  -1.676  -3.748  -5.819
   91   HE21  GLN   9          HE21      GLN   9  -2.298  -3.860  -7.854
   92   HE22  GLN   9          HE22      GLN   9  -3.927  -3.929  -8.427
   93    H    ASP  10           HN       ASP  10  -3.011  -5.525  -1.180
   94    HA   ASP  10           HA       ASP  10  -3.717  -8.275  -1.422
   95    HB2  ASP  10           HB2      ASP  10  -1.741  -7.495  -0.139
   96    HB3  ASP  10           HB1      ASP  10  -2.811  -6.772   1.053
   97    H    SER  11           HN       SER  11  -5.131  -5.525   0.285
   98    HA   SER  11           HA       SER  11  -7.199  -7.049   1.624
   99    HB2  SER  11           HB2      SER  11  -6.949  -4.032   1.420
  100    HB3  SER  11           HB1      SER  11  -7.829  -4.955   2.640
  101    HG   SER  11           HG       SER  11  -6.012  -5.408   3.639
  102    HN1  NH2  12           HN1      NH2  12  -6.976  -6.653  -1.466
  103    HN2  NH2  12           HN2      NH2  12  -8.596  -6.267  -1.920
  Start of MODEL   10
    1    H1   ACE   0           H1       ACE   0   6.593   6.029   4.832
    2    H2   ACE   0           H2       ACE   0   7.195   4.815   3.704
    3    H3   ACE   0           H3       ACE   0   6.202   4.327   5.078
    4    H    HIS   1           HN       HIS   1   6.179   6.325   2.126
    5    HA   HIS   1           HA       HIS   1   3.322   6.539   1.930
    6    HB2  HIS   1           HB2      HIS   1   5.100   8.193   1.066
    7    HB3  HIS   1           HB1      HIS   1   5.285   7.103  -0.298
    8    HD1  HIS   1           HD1      HIS   1   2.638   6.510  -1.315
    9    HD2  HIS   1           HD2      HIS   1   3.469  10.220   0.364
   10    HE1  HIS   1           HE1      HIS   1   0.899   8.073  -2.241
   11    HE2  HIS   1           HE2      HIS   1   1.491  10.332  -1.295
   12    H    LYS   2           HN       LYS   2   5.769   4.344   0.704
   13    HA   LYS   2           HA       LYS   2   4.284   3.154  -1.420
   14    HB2  LYS   2           HB2      LYS   2   6.773   2.285   0.029
   15    HB3  LYS   2           HB1      LYS   2   6.018   1.282  -1.189
   16    HG2  LYS   2           HG2      LYS   2   6.292   3.088  -2.834
   17    HG3  LYS   2           HG1      LYS   2   7.120   4.055  -1.613
   18    HD2  LYS   2           HD2      LYS   2   8.813   2.270  -1.388
   19    HD3  LYS   2           HD1      LYS   2   8.008   1.376  -2.677
   20    HE2  LYS   2           HE2      LYS   2   8.431   3.262  -4.215
   21    HE3  LYS   2           HE1      LYS   2   9.283   4.106  -2.921
   22    HZ1  LYS   2           HZ1      LYS   2  10.359   2.335  -4.727
   23    HZ2  LYS   2           HZ2      LYS   2  10.302   1.478  -3.270
   24    HZ3  LYS   2           HZ3      LYS   2  11.113   2.960  -3.346
   25    H    MK8   3           H        MK8   3   4.859   2.155   1.982
   26    HB   MK8   3          HB11      MK8   3   3.544   1.967   4.064
   27    HBA  MK8   3          HB12      MK8   3   4.831   0.793   4.087
   28    HD   MK8   3          HD11      MK8   3   1.105   0.507   4.333
   29    HDA  MK8   3          HD12      MK8   3   1.637   1.626   5.556
   30    HE   MK8   3           HE1      MK8   3   0.852   0.159   7.369
   31    HG   MK8   3          HG11      MK8   3   3.600   0.245   5.985
   32    HGA  MK8   3          HG12      MK8   3   3.026  -0.925   4.801
   33    HB1  MK8   3          HB21      MK8   3   4.662  -0.716   1.102
   34   HB1A  MK8   3          HB22      MK8   3   3.437  -1.573   2.036
   35   HB1B  MK8   3          HB23      MK8   3   4.912  -1.014   2.824
   36    H    LEU   4           HN       LEU   4   1.918   2.567   2.635
   37    HA   LEU   4           HA       LEU   4  -0.626   1.586   2.969
   38    HB2  LEU   4           HB2      LEU   4   0.324   4.029   3.086
   39    HB3  LEU   4           HB1      LEU   4  -0.193   4.139   1.427
   40    HG   LEU   4           HG       LEU   4  -1.781   5.251   2.851
   41   HD11  LEU   4          HD11      LEU   4  -2.864   4.210   0.985
   42   HD12  LEU   4          HD12      LEU   4  -3.917   4.147   2.398
   43   HD13  LEU   4          HD13      LEU   4  -3.046   2.702   1.883
   44   HD21  LEU   4          HD21      LEU   4  -3.167   3.898   4.509
   45   HD22  LEU   4          HD22      LEU   4  -1.544   4.402   4.981
   46   HD23  LEU   4          HD23      LEU   4  -1.836   2.741   4.464
   47    H    HIS   5           HN       HIS   5   1.096   2.080  -0.081
   48    HA   HIS   5           HA       HIS   5  -1.083   1.828  -1.877
   49    HB2  HIS   5           HB2      HIS   5   1.231   2.807  -2.332
   50    HB3  HIS   5           HB1      HIS   5   1.795   1.151  -2.498
   51    HD1  HIS   5           HD1      HIS   5   0.307  -0.246  -4.419
   52    HD2  HIS   5           HD2      HIS   5   0.473   3.900  -4.682
   53    HE1  HIS   5           HE1      HIS   5  -0.304   0.308  -6.796
   54    HE2  HIS   5           HE2      HIS   5  -0.136   2.814  -6.945
   55    H    GLN   6           HN       GLN   6   1.268  -0.525  -0.590
   56    HA   GLN   6           HA       GLN   6   0.382  -2.810  -2.046
   57    HB2  GLN   6           HB2      GLN   6   2.002  -2.517   0.485
   58    HB3  GLN   6           HB1      GLN   6   1.555  -4.088  -0.146
   59    HG2  GLN   6           HG2      GLN   6   2.912  -2.172  -1.964
   60    HG3  GLN   6           HG1      GLN   6   3.862  -2.976  -0.722
   61   HE21  GLN   6          HE21      GLN   6   4.855  -4.692  -1.446
   62   HE22  GLN   6          HE22      GLN   6   4.274  -5.779  -2.654
   63    H    MK8   7           H        MK8   7  -0.536  -1.471   1.080
   64    HB   MK8   7          HB11      MK8   7  -3.026  -1.748   3.642
   65    HBA  MK8   7          HB12      MK8   7  -2.797  -0.546   2.397
   66    HD   MK8   7          HD11      MK8   7   0.175  -2.403   4.411
   67    HDA  MK8   7          HD12      MK8   7  -1.479  -2.431   4.961
   68    HE   MK8   7           HE1      MK8   7  -0.733  -1.507   6.987
   69    HG   MK8   7          HG11      MK8   7  -1.224   0.109   3.938
   70    HGA  MK8   7          HG12      MK8   7  -0.260  -0.886   2.862
   71    HB1  MK8   7          HB21      MK8   7  -0.974  -4.076   2.711
   72   HB1A  MK8   7          HB22      MK8   7  -2.408  -4.707   1.902
   73   HB1B  MK8   7          HB23      MK8   7  -2.561  -3.904   3.464
   74    H    LEU   8           HN       LEU   8  -2.683  -0.958  -0.119
   75    HA   LEU   8           HA       LEU   8  -5.482  -0.988  -0.404
   76    HB2  LEU   8           HB2      LEU   8  -3.591   0.656  -1.284
   77    HB3  LEU   8           HB1      LEU   8  -3.669  -0.336  -2.711
   78    HG   LEU   8           HG       LEU   8  -4.881   1.699  -3.081
   79   HD11  LEU   8          HD11      LEU   8  -6.842  -0.564  -2.828
   80   HD12  LEU   8          HD12      LEU   8  -5.930  -0.074  -4.256
   81   HD13  LEU   8          HD13      LEU   8  -7.193   0.976  -3.614
   82   HD21  LEU   8          HD21      LEU   8  -6.956   2.246  -1.742
   83   HD22  LEU   8          HD22      LEU   8  -5.399   2.526  -0.965
   84   HD23  LEU   8          HD23      LEU   8  -6.352   1.104  -0.541
   85    H    GLN   9           HN       GLN   9  -2.912  -2.840  -1.978
   86    HA   GLN   9           HA       GLN   9  -4.604  -4.102  -3.941
   87    HB2  GLN   9           HB2      GLN   9  -1.701  -4.360  -3.240
   88    HB3  GLN   9           HB1      GLN   9  -2.459  -5.475  -4.365
   89    HG2  GLN   9           HG2      GLN   9  -2.413  -2.477  -4.695
   90    HG3  GLN   9           HG1      GLN   9  -1.265  -3.581  -5.441
   91   HE21  GLN   9          HE21      GLN   9  -1.683  -3.837  -7.520
   92   HE22  GLN   9          HE22      GLN   9  -3.247  -3.936  -8.248
   93    H    ASP  10           HN       ASP  10  -2.675  -5.451  -1.191
   94    HA   ASP  10           HA       ASP  10  -3.633  -8.090  -1.455
   95    HB2  ASP  10           HB2      ASP  10  -1.471  -7.495  -0.416
   96    HB3  ASP  10           HB1      ASP  10  -2.315  -6.866   0.989
   97    H    SER  11           HN       SER  11  -5.525  -5.509  -0.395
   98    HA   SER  11           HA       SER  11  -6.966  -6.908   1.719
   99    HB2  SER  11           HB2      SER  11  -7.367  -4.182   0.458
  100    HB3  SER  11           HB1      SER  11  -8.411  -4.824   1.725
  101    HG   SER  11           HG       SER  11  -6.921  -4.413   3.143
  102    HN1  NH2  12           HN1      NH2  12  -9.356  -5.340  -0.340
  103    HN2  NH2  12           HN2      NH2  12  -9.922  -6.793  -1.078