*HEADER    DE NOVO PROTEIN                         20-MAY-11   2LDC              
*TITLE     SOLUTION STRUCTURE OF THE ESTROGEN RECEPTOR-BINDING STAPLED PEPTIDE   
*TITLE    2 SP1 (AC-HXILHXLLQDS-NH2)                                             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ESTROGEN RECEPTOR-BINDING STAPLED PEPTIDE SP1;             
*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 2LDC    1                                                
*REVDAT   1   06-JUL-11 2LDC    0                                                


! File: p613c_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 2.97383 ! force: 0.393711
assign (residue 1 and name HN) (residue 1 and name HB#) 0.0 1.8 2.6294 ! force: 0.413454
assign (residue 1 and name HA) (residue 1 and name HB#) 0.0 1.8 2.57594 ! force: 0.316541
assign (residue 1 and name HN) (residue 1 and name HD2) 0.0 1.8 4.72369 ! force: 0.162357
assign (residue 1 and name HA) (residue 1 and name HD2) 0.0 1.8 4.09519 ! force: 0.69108
assign (residue 1 and name HB#) (residue 1 and name HD2) 0.0 1.8 2.78873 ! force: 0.416085
assign (residue 1 and name HA) (residue 1 and name HE1) 0.0 1.8 4.82976 ! force: 0.15644
assign (residue 1 and name HB#) (residue 1 and name HE1) 0.0 1.8 4.56077 ! force: 0.0833767
assign (residue 1 and name HD2) (residue 1 and name HE1) 0.0 1.8 4.34764 ! force: 0.506276
assign (residue 2 and name HN) (residue 2 and name HB11) 0.0 1.8 2.59353 ! force: 0.0885305
assign (residue 2 and name HN) (residue 2 and name HB12) 0.0 1.8 2.60199 ! force: 0.152605
assign (residue 2 and name HB11) (residue 2 and name HB12) 0.0 1.8 1.84895 ! force: 0.0160603
assign (residue 2 and name HN) (residue 2 and name HB2#) 0.0 1.8 2.79336 ! force: 0.693893
assign (residue 2 and name HB11) (residue 2 and name HB2#) 0.0 1.8 3.25554 ! force: 0.0845947
assign (residue 2 and name HB12) (residue 2 and name HB2#) 0.0 1.8 2.30941 ! force: 0.133723
assign (residue 2 and name HN) (residue 2 and name HG11) 0.0 1.8 3.0782 ! force: 0.421129
assign (residue 2 and name HB11) (residue 2 and name HG11) 0.0 1.8 2.67016 ! force: 0.0392474
assign (residue 2 and name HB12) (residue 2 and name HG11) 0.0 1.8 2.40295 ! force: 0.110796
assign (residue 2 and name HB2#) (residue 2 and name HG11) 0.0 1.8 2.94908 ! force: 0.141718
assign (residue 2 and name HN) (residue 2 and name HG12) 0.0 1.8 3.6727 ! force: 0.0336231
assign (residue 2 and name HB12) (residue 2 and name HG12) 0.0 1.8 2.70263 ! force: 0.0154468
assign (residue 2 and name HB2#) (residue 2 and name HG12) 0.0 1.8 2.41342 ! force: 0.0870706
assign (residue 2 and name HG11) (residue 2 and name HG12) 0.0 1.8 1.85664 ! force: 0.0282994
assign (residue 2 and name HN) (residue 2 and name HD11) 0.0 1.8 4.09998 ! force: 0.0361086
assign (residue 2 and name HB12) (residue 2 and name HD11) 0.0 1.8 3.76789 ! force: 0.0158788
assign (residue 2 and name HB2#) (residue 2 and name HD11) 0.0 1.8 3.76498 ! force: 0.0904122
assign (residue 2 and name HG11) (residue 2 and name HD11) 0.0 1.8 3.10323 ! force: 0.0294606
assign (residue 2 and name HB2#) (residue 2 and name HD12) 0.0 1.8 3.54513 ! force: 0.10933
assign (residue 2 and name HG11) (residue 2 and name HD12) 0.0 1.8 2.7219 ! force: 0.173452
assign (residue 2 and name HG12) (residue 2 and name HD12) 0.0 1.8 3.09562 ! force: 0.0213841
assign (residue 2 and name HD11) (residue 2 and name HD12) 0.0 1.8 1.84327 ! force: 0.0217107
assign (residue 2 and name HB11) (residue 2 and name HE1) 0.0 1.8 4.25794 ! force: 0.0323604
assign (residue 2 and name HB12) (residue 2 and name HE1) 0.0 1.8 4.02356 ! force: 0.0534088
assign (residue 2 and name HG11) (residue 2 and name HE1) 0.0 1.8 3.13054 ! force: 0.397236
assign (residue 2 and name HG12) (residue 2 and name HE1) 0.0 1.8 3.17766 ! force: 0.117173
assign (residue 2 and name HD11) (residue 2 and name HE1) 0.0 1.8 2.97888 ! force: 0.121402
assign (residue 2 and name HD12) (residue 2 and name HE1) 0.0 1.8 2.99681 ! force: 0.153665
assign (residue 3 and name HN) (residue 3 and name HA) 0.0 1.8 2.91509 ! force: 0.530307
assign (residue 3 and name HN) (residue 3 and name HB) 0.0 1.8 3.05074 ! force: 0.0761429
assign (residue 3 and name HA) (residue 3 and name HB) 0.0 1.8 3.03386 ! force: 0.261353
assign (residue 3 and name HN) (residue 3 and name HG11) 0.0 1.8 2.75301 ! force: 0.245381
assign (residue 3 and name HA) (residue 3 and name HG11) 0.0 1.8 2.97576 ! force: 0.442347
assign (residue 3 and name HB) (residue 3 and name HG11) 0.0 1.8 2.59088 ! force: 0.131413
assign (residue 3 and name HN) (residue 3 and name HG12) 0.0 1.8 2.56952 ! force: 0.0526473
assign (residue 3 and name HA) (residue 3 and name HG12) 0.0 1.8 3.86145 ! force: 0.167663
assign (residue 3 and name HB) (residue 3 and name HG12) 0.0 1.8 2.6183 ! force: 0.0388257
assign (residue 3 and name HG11) (residue 3 and name HG12) 0.0 1.8 1.851 ! force: 0.042691
assign (residue 3 and name HN) (residue 3 and name HG2#) 0.0 1.8 3.81933 ! force: 0.151393
assign (residue 3 and name HA) (residue 3 and name HG2#) 0.0 1.8 2.54794 ! force: 0.260663
assign (residue 3 and name HB) (residue 3 and name HG2#) 0.0 1.8 2.18075 ! force: 0.0848953
assign (residue 3 and name HG11) (residue 3 and name HG2#) 0.0 1.8 2.66559 ! force: 0.129748
assign (residue 3 and name HG12) (residue 3 and name HG2#) 0.0 1.8 3.32566 ! force: 0.0758892
assign (residue 3 and name HN) (residue 3 and name HD1#) 0.0 1.8 2.43012 ! force: 0.151393
assign (residue 3 and name HA) (residue 3 and name HD1#) 0.0 1.8 3.49659 ! force: 0.260663
assign (residue 3 and name HB) (residue 3 and name HD1#) 0.0 1.8 3.44935 ! force: 0.0848953
assign (residue 3 and name HG11) (residue 3 and name HD1#) 0.0 1.8 2.20283 ! force: 0.129748
assign (residue 3 and name HG12) (residue 3 and name HD1#) 0.0 1.8 2.2276 ! force: 0.0758892
assign (residue 4 and name HN) (residue 4 and name HA) 0.0 1.8 2.89939 ! force: 0.138214
assign (residue 4 and name HN) (residue 4 and name HB1) 0.0 1.8 2.64827 ! force: 0.0645561
assign (residue 4 and name HA) (residue 4 and name HB1) 0.0 1.8 3.131 ! force: 0.0574094
assign (residue 4 and name HN) (residue 4 and name HB2) 0.0 1.8 2.47739 ! force: 0.101597
assign (residue 4 and name HA) (residue 4 and name HB2) 0.0 1.8 2.60569 ! force: 0.0978608
assign (residue 4 and name HB1) (residue 4 and name HB2) 0.0 1.8 1.84676 ! force: 0.0191728
assign (residue 4 and name HN) (residue 4 and name HG) 0.0 1.8 3.32741 ! force: 0.0645561
assign (residue 4 and name HA) (residue 4 and name HG) 0.0 1.8 2.65362 ! force: 0.0574094
assign (residue 4 and name HB2) (residue 4 and name HG) 0.0 1.8 3.09528 ! force: 0.0191728
assign (residue 4 and name HN) (residue 4 and name HD1#) 0.0 1.8 3.82025 ! force: 0.0359497
assign (residue 4 and name HA) (residue 4 and name HD1#) 0.0 1.8 3.79199 ! force: 0.0560331
assign (residue 4 and name HB1) (residue 4 and name HD1#) 0.0 1.8 2.59721 ! force: 0.0280604
assign (residue 4 and name HB2) (residue 4 and name HD1#) 0.0 1.8 2.30352 ! force: 0.0410552
assign (residue 4 and name HG) (residue 4 and name HD1#) 0.0 1.8 2.19457 ! force: 0.0280604
assign (residue 4 and name HN) (residue 4 and name HD2#) 0.0 1.8 4.19419 ! force: 0.0895687
assign (residue 4 and name HA) (residue 4 and name HD2#) 0.0 1.8 3.36436 ! force: 0.0267692
assign (residue 4 and name HB1) (residue 4 and name HD2#) 0.0 1.8 2.38775 ! force: 0.0508625
assign (residue 4 and name HB2) (residue 4 and name HD2#) 0.0 1.8 3.27106 ! force: 0.0552991
assign (residue 4 and name HG) (residue 4 and name HD2#) 0.0 1.8 2.23689 ! force: 0.0508625
assign (residue 5 and name HN) (residue 5 and name HA) 0.0 1.8 2.94311 ! force: 0.418864
assign (residue 5 and name HN) (residue 5 and name HB1) 0.0 1.8 3.41392 ! force: 0.093085
assign (residue 5 and name HA) (residue 5 and name HB1) 0.0 1.8 2.92169 ! force: 0.449749
assign (residue 5 and name HN) (residue 5 and name HB2) 0.0 1.8 2.24846 ! force: 0.167973
assign (residue 5 and name HA) (residue 5 and name HB2) 0.0 1.8 3.01465 ! force: 0.631427
assign (residue 5 and name HB1) (residue 5 and name HB2) 0.0 1.8 1.88256 ! force: 0.105931
assign (residue 5 and name HN) (residue 5 and name HD2) 0.0 1.8 3.46426 ! force: 0.433618
assign (residue 5 and name HA) (residue 5 and name HD2) 0.0 1.8 3.93169 ! force: 0.670637
assign (residue 5 and name HB1) (residue 5 and name HD2) 0.0 1.8 3.94962 ! force: 0.385985
assign (residue 5 and name HB2) (residue 5 and name HD2) 0.0 1.8 2.99574 ! force: 0.597894
assign (residue 5 and name HA) (residue 5 and name HE1) 0.0 1.8 4.71796 ! force: 0.211294
assign (residue 5 and name HB1) (residue 5 and name HE1) 0.0 1.8 4.91715 ! force: 0.0923574
assign (residue 5 and name HD2) (residue 5 and name HE1) 0.0 1.8 4.34722 ! force: 0.498339
assign (residue 6 and name HN) (residue 6 and name HB1#) 0.0 1.8 2.81198 ! force: 0.0419668
assign (residue 6 and name HN) (residue 6 and name HB2#) 0.0 1.8 2.99342 ! force: 0.322689
assign (residue 6 and name HB1#) (residue 6 and name HB2#) 0.0 1.8 2.33001 ! force: 0.070698
assign (residue 6 and name HN) (residue 6 and name HD11) 0.0 1.8 4.64848 ! force: 0.0245658
assign (residue 6 and name HB1#) (residue 6 and name HD11) 0.0 1.8 3.19689 ! force: 0.0137026
assign (residue 6 and name HB2#) (residue 6 and name HD11) 0.0 1.8 2.95319 ! force: 0.0380706
assign (residue 6 and name HN) (residue 6 and name HD12) 0.0 1.8 3.66684 ! force: 0.0512114
assign (residue 6 and name HB2#) (residue 6 and name HD12) 0.0 1.8 4.60307 ! force: 0.0782065
assign (residue 6 and name HD11) (residue 6 and name HD12) 0.0 1.8 1.84843 ! force: 0.0149714
assign (residue 6 and name HB1#) (residue 6 and name HE1) 0.0 1.8 4.14085 ! force: 0.0913657
assign (residue 6 and name HB2#) (residue 6 and name HE1) 0.0 1.8 4.67622 ! force: 0.0696101
assign (residue 6 and name HD11) (residue 6 and name HE1) 0.0 1.8 2.76622 ! force: 0.10576
assign (residue 6 and name HD12) (residue 6 and name HE1) 0.0 1.8 2.90292 ! force: 0.10814
assign (residue 7 and name HN) (residue 7 and name HA) 0.0 1.8 2.94953 ! force: 0.283815
assign (residue 7 and name HN) (residue 7 and name HB1) 0.0 1.8 2.67627 ! force: 0.251228
assign (residue 7 and name HA) (residue 7 and name HB1) 0.0 1.8 3.14079 ! force: 0.200276
assign (residue 7 and name HN) (residue 7 and name HB2) 0.0 1.8 2.45734 ! force: 0.139115
assign (residue 7 and name HA) (residue 7 and name HB2) 0.0 1.8 2.72655 ! force: 0.0866245
assign (residue 7 and name HB1) (residue 7 and name HB2) 0.0 1.8 1.85304 ! force: 0.0644618
assign (residue 7 and name HN) (residue 7 and name HG) 0.0 1.8 4.62234 ! force: 0.134223
assign (residue 7 and name HA) (residue 7 and name HG) 0.0 1.8 3.42352 ! force: 0.0843265
assign (residue 7 and name HB1) (residue 7 and name HG) 0.0 1.8 2.7401 ! force: 0.0623847
assign (residue 7 and name HB2) (residue 7 and name HG) 0.0 1.8 2.52837 ! force: 0.0119303
assign (residue 7 and name HN) (residue 7 and name HD1#) 0.0 1.8 4.46894 ! force: 0.057674
assign (residue 7 and name HA) (residue 7 and name HD1#) 0.0 1.8 2.59389 ! force: 0.111351
assign (residue 7 and name HB1) (residue 7 and name HD1#) 0.0 1.8 3.2754 ! force: 0.164757
assign (residue 7 and name HB2) (residue 7 and name HD1#) 0.0 1.8 2.87158 ! force: 0.0497233
assign (residue 7 and name HG) (residue 7 and name HD1#) 0.0 1.8 2.20286 ! force: 0.0478053
assign (residue 7 and name HN) (residue 7 and name HD2#) 0.0 1.8 3.4585 ! force: 0.0425716
assign (residue 7 and name HA) (residue 7 and name HD2#) 0.0 1.8 3.24427 ! force: 0.0879446
assign (residue 7 and name HB1) (residue 7 and name HD2#) 0.0 1.8 2.10422 ! force: 0.135407
assign (residue 7 and name HB2) (residue 7 and name HD2#) 0.0 1.8 2.66583 ! force: 0.0392573
assign (residue 7 and name HG) (residue 7 and name HD2#) 0.0 1.8 2.21178 ! force: 0.0377445
assign (residue 7 and name HD1#) (residue 7 and name HD2#) 0.0 1.8 2.09325 ! force: 0.016227
assign (residue 8 and name HN) (residue 8 and name HA) 0.0 1.8 2.95899 ! force: 0.625037
assign (residue 8 and name HN) (residue 8 and name HB1) 0.0 1.8 3.51344 ! force: 0.03965
assign (residue 8 and name HA) (residue 8 and name HB1) 0.0 1.8 2.74098 ! force: 0.267551
assign (residue 8 and name HN) (residue 8 and name HB2) 0.0 1.8 2.5513 ! force: 0.191905
assign (residue 8 and name HA) (residue 8 and name HB2) 0.0 1.8 3.10998 ! force: 0.118316
assign (residue 8 and name HB1) (residue 8 and name HB2) 0.0 1.8 1.84678 ! force: 0.0238736
assign (residue 8 and name HN) (residue 8 and name HG) 0.0 1.8 2.65577 ! force: 0.308217
assign (residue 8 and name HA) (residue 8 and name HG) 0.0 1.8 3.05909 ! force: 0.246038
assign (residue 8 and name HB1) (residue 8 and name HG) 0.0 1.8 3.11718 ! force: 0.0408287
assign (residue 8 and name HB2) (residue 8 and name HG) 0.0 1.8 2.69066 ! force: 0.0102586
assign (residue 8 and name HN) (residue 8 and name HD1#) 0.0 1.8 3.75224 ! force: 0.0781334
assign (residue 8 and name HA) (residue 8 and name HD1#) 0.0 1.8 2.53234 ! force: 0.216132
assign (residue 8 and name HB1) (residue 8 and name HD1#) 0.0 1.8 2.49311 ! force: 0.0525791
assign (residue 8 and name HB2) (residue 8 and name HD1#) 0.0 1.8 2.8415 ! force: 0.036579
assign (residue 8 and name HG) (residue 8 and name HD1#) 0.0 1.8 2.21655 ! force: 0.057019
assign (residue 8 and name HN) (residue 8 and name HD2#) 0.0 1.8 2.68565 ! force: 0.211316
assign (residue 8 and name HA) (residue 8 and name HD2#) 0.0 1.8 2.87785 ! force: 0.444165
assign (residue 8 and name HB1) (residue 8 and name HD2#) 0.0 1.8 2.27694 ! force: 0.104242
assign (residue 8 and name HB2) (residue 8 and name HD2#) 0.0 1.8 2.91729 ! force: 0.0736424
assign (residue 8 and name HG) (residue 8 and name HD2#) 0.0 1.8 2.21744 ! force: 0.102683
assign (residue 8 and name HD1#) (residue 8 and name HD2#) 0.0 1.8 2.15425 ! force: 0.0158779
assign (residue 9 and name HN) (residue 9 and name HA) 0.0 1.8 2.9561 ! force: 0.549446
assign (residue 9 and name HN) (residue 9 and name HB1) 0.0 1.8 3.69322 ! force: 0.026851
assign (residue 9 and name HA) (residue 9 and name HB1) 0.0 1.8 2.65104 ! force: 0.258199
assign (residue 9 and name HN) (residue 9 and name HB2) 0.0 1.8 2.68495 ! force: 0.456782
assign (residue 9 and name HA) (residue 9 and name HB2) 0.0 1.8 3.11924 ! force: 0.222014
assign (residue 9 and name HB1) (residue 9 and name HB2) 0.0 1.8 1.8602 ! force: 0.0564348
assign (residue 9 and name HN) (residue 9 and name HG#) 0.0 1.8 2.72862 ! force: 0.907685
assign (residue 9 and name HA) (residue 9 and name HG#) 0.0 1.8 2.79726 ! force: 0.889531
assign (residue 9 and name HB1) (residue 9 and name HG#) 0.0 1.8 2.47098 ! force: 0.272128
assign (residue 9 and name HB2) (residue 9 and name HG#) 0.0 1.8 2.42848 ! force: 0.477027
assign (residue 9 and name HN) (residue 9 and name HE21) 0.0 1.8 4.7167 ! force: 0.403642
assign (residue 9 and name HA) (residue 9 and name HE21) 0.0 1.8 4.72705 ! force: 0.525642
assign (residue 9 and name HB1) (residue 9 and name HE21) 0.0 1.8 4.02369 ! force: 0.0888005
assign (residue 9 and name HB2) (residue 9 and name HE21) 0.0 1.8 4.13931 ! force: 0.241798
assign (residue 9 and name HG#) (residue 9 and name HE21) 0.0 1.8 3.14768 ! force: 0.607731
assign (residue 9 and name HA) (residue 9 and name HE22) 0.0 1.8 4.71931 ! force: 0.291269
assign (residue 9 and name HB1) (residue 9 and name HE22) 0.0 1.8 4.39631 ! force: 0.174885
assign (residue 9 and name HB2) (residue 9 and name HE22) 0.0 1.8 4.68909 ! force: 0.0542962
assign (residue 9 and name HG#) (residue 9 and name HE22) 0.0 1.8 3.33223 ! force: 0.524294
assign (residue 9 and name HE21) (residue 9 and name HE22) 0.0 1.8 1.82742 ! force: 0.148881
assign (residue 10 and name HN) (residue 10 and name HA) 0.0 1.8 2.93075 ! force: 0.249863
assign (residue 10 and name HN) (residue 10 and name HB1) 0.0 1.8 2.72129 ! force: 0.390142
assign (residue 10 and name HA) (residue 10 and name HB1) 0.0 1.8 3.12431 ! force: 0.244787
assign (residue 10 and name HN) (residue 10 and name HB2) 0.0 1.8 2.65247 ! force: 0.38745
assign (residue 10 and name HA) (residue 10 and name HB2) 0.0 1.8 2.64136 ! force: 0.470262
assign (residue 10 and name HB1) (residue 10 and name HB2) 0.0 1.8 1.86001 ! force: 0.231189
assign (residue 11 and name HN) (residue 11 and name HA) 0.0 1.8 2.87782 ! force: 0.467016
assign (residue 11 and name HN) (residue 11 and name HB1) 0.0 1.8 3.28206 ! force: 0.262625
assign (residue 11 and name HA) (residue 11 and name HB1) 0.0 1.8 2.77841 ! force: 0.499772
assign (residue 11 and name HN) (residue 11 and name HB2) 0.0 1.8 3.24768 ! force: 0.289426
assign (residue 11 and name HA) (residue 11 and name HB2) 0.0 1.8 3.09016 ! force: 0.387771
assign (residue 11 and name HB1) (residue 11 and name HB2) 0.0 1.8 1.85875 ! force: 0.112354
assign (residue 12 and name HN1) (residue 12 and name HN2) 0.0 1.8 1.89077 ! force: 0.464905
! File: p613c_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.

assign (residue 2 and name HB2#) (residue 9 and name HE21) 0.0 1.8 4.97744 ! force: 0.305246
! File: p613c_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 2.37889 ! force: 0.457669
assign (residue 0 and name HB#) (residue 1 and name HA) 0.0 1.8 3.88895 ! force: 0.194213
assign (residue 0 and name HB#) (residue 1 and name HB#) 0.0 1.8 3.82244 ! force: 0.0645206
assign (residue 0 and name HB#) (residue 1 and name HE1) 0.0 1.8 4.92247 ! force: 0.052282
assign (residue 1 and name HA) (residue 2 and name HN) 0.0 1.8 3.49125 ! force: 0.318729
assign (residue 1 and name HB#) (residue 2 and name HN) 0.0 1.8 3.42812 ! force: 0.407049
assign (residue 1 and name HD2) (residue 2 and name HN) 0.0 1.8 4.97141 ! force: 0.204269
assign (residue 1 and name HN) (residue 2 and name HB11) 0.0 1.8 4.45391 ! force: 0.0699008
assign (residue 1 and name HN) (residue 2 and name HB12) 0.0 1.8 4.56884 ! force: 0.162572
assign (residue 1 and name HN) (residue 2 and name HB2#) 0.0 1.8 4.17937 ! force: 0.500572
assign (residue 1 and name HA) (residue 2 and name HB2#) 0.0 1.8 4.50617 ! force: 0.132086
assign (residue 1 and name HB#) (residue 2 and name HB2#) 0.0 1.8 3.30394 ! force: 0.433985
assign (residue 1 and name HD2) (residue 2 and name HB2#) 0.0 1.8 3.68147 ! force: 0.630647
assign (residue 1 and name HN) (residue 2 and name HG11) 0.0 1.8 4.48943 ! force: 0.34579
assign (residue 2 and name HN) (residue 3 and name HN) 0.0 1.8 2.96734 ! force: 0.560132
assign (residue 2 and name HB11) (residue 3 and name HN) 0.0 1.8 2.38104 ! force: 0.0616499
assign (residue 2 and name HB12) (residue 3 and name HN) 0.0 1.8 3.85343 ! force: 0.0989258
assign (residue 2 and name HB2#) (residue 3 and name HN) 0.0 1.8 3.76353 ! force: 0.134032
assign (residue 2 and name HG11) (residue 3 and name HN) 0.0 1.8 4.28274 ! force: 0.293893
assign (residue 2 and name HG12) (residue 3 and name HN) 0.0 1.8 3.69417 ! force: 0.0388486
assign (residue 2 and name HD11) (residue 3 and name HN) 0.0 1.8 3.44317 ! force: 0.0407949
assign (residue 2 and name HD12) (residue 3 and name HN) 0.0 1.8 2.9817 ! force: 0.0871267
assign (residue 2 and name HE1) (residue 3 and name HN) 0.0 1.8 3.24311 ! force: 0.428269
assign (residue 2 and name HB2#) (residue 3 and name HA) 0.0 1.8 4.79079 ! force: 0.0439425
assign (residue 2 and name HG11) (residue 3 and name HA) 0.0 1.8 4.1174 ! force: 0.506194
assign (residue 2 and name HD11) (residue 3 and name HA) 0.0 1.8 2.59682 ! force: 0.137835
assign (residue 2 and name HD12) (residue 3 and name HA) 0.0 1.8 2.94006 ! force: 0.374346
assign (residue 2 and name HE1) (residue 3 and name HA) 0.0 1.8 4.22638 ! force: 0.334692
assign (residue 2 and name HD11) (residue 3 and name HB) 0.0 1.8 4.53601 ! force: 0.0161713
assign (residue 2 and name HG11) (residue 3 and name HG11) 0.0 1.8 2.95878 ! force: 0.0230721
assign (residue 2 and name HG12) (residue 3 and name HG11) 0.0 1.8 4.54153 ! force: 0.027442
assign (residue 2 and name HD11) (residue 3 and name HG11) 0.0 1.8 4.77224 ! force: 0.0286639
assign (residue 2 and name HE1) (residue 3 and name HG11) 0.0 1.8 3.64323 ! force: 0.351796
assign (residue 2 and name HG11) (residue 3 and name HG12) 0.0 1.8 4.60071 ! force: 0.0433821
assign (residue 2 and name HD12) (residue 3 and name HG12) 0.0 1.8 4.37218 ! force: 0.0401202
assign (residue 2 and name HD11) (residue 3 and name HG2#) 0.0 1.8 4.64843 ! force: 0.0488135
assign (residue 2 and name HD12) (residue 3 and name HG2#) 0.0 1.8 4.94481 ! force: 0.0900807
assign (residue 2 and name HE1) (residue 3 and name HG2#) 0.0 1.8 3.80269 ! force: 0.146407
assign (residue 2 and name HN) (residue 3 and name HD1#) 0.0 1.8 3.17155 ! force: 0.158421
assign (residue 2 and name HB11) (residue 3 and name HD1#) 0.0 1.8 2.31248 ! force: 0.0353338
assign (residue 2 and name HB12) (residue 3 and name HD1#) 0.0 1.8 4.31184 ! force: 0.0616108
assign (residue 2 and name HG11) (residue 3 and name HD1#) 0.0 1.8 4.13252 ! force: 0.127032
assign (residue 2 and name HG12) (residue 3 and name HD1#) 0.0 1.8 4.10689 ! force: 0.046972
assign (residue 2 and name HD11) (residue 3 and name HD1#) 0.0 1.8 3.45878 ! force: 0.0488135
assign (residue 2 and name HD12) (residue 3 and name HD1#) 0.0 1.8 3.70151 ! force: 0.0900807
assign (residue 2 and name HE1) (residue 3 and name HD1#) 0.0 1.8 3.2429 ! force: 0.146407
assign (residue 3 and name HN) (residue 4 and name HN) 0.0 1.8 2.76362 ! force: 0.32654
assign (residue 3 and name HA) (residue 4 and name HN) 0.0 1.8 3.61883 ! force: 0.28036
assign (residue 3 and name HB) (residue 4 and name HN) 0.0 1.8 2.69706 ! force: 0.102403
assign (residue 3 and name HG11) (residue 4 and name HN) 0.0 1.8 4.68985 ! force: 0.019141
assign (residue 3 and name HG12) (residue 4 and name HN) 0.0 1.8 4.2106 ! force: 0.105853
assign (residue 3 and name HG2#) (residue 4 and name HN) 0.0 1.8 3.90958 ! force: 0.0610536
assign (residue 3 and name HD1#) (residue 4 and name HN) 0.0 1.8 2.84177 ! force: 0.0610536
assign (residue 3 and name HB) (residue 4 and name HA) 0.0 1.8 3.83212 ! force: 0.0120149
assign (residue 3 and name HG2#) (residue 4 and name HA) 0.0 1.8 4.29602 ! force: 0.0248534
assign (residue 3 and name HB) (residue 4 and name HB2) 0.0 1.8 4.57126 ! force: 0.0287877
assign (residue 3 and name HD1#) (residue 4 and name HB2) 0.0 1.8 4.69255 ! force: 0.0603565
assign (residue 3 and name HG12) (residue 4 and name HG) 0.0 1.8 4.97003 ! force: 0.0125606
assign (residue 4 and name HN) (residue 5 and name HN) 0.0 1.8 2.69733 ! force: 0.0300797
assign (residue 4 and name HA) (residue 5 and name HN) 0.0 1.8 3.62866 ! force: 0.193682
assign (residue 4 and name HB1) (residue 5 and name HN) 0.0 1.8 2.63335 ! force: 0.0874898
assign (residue 4 and name HB2) (residue 5 and name HN) 0.0 1.8 3.88196 ! force: 0.147303
assign (residue 4 and name HG) (residue 5 and name HN) 0.0 1.8 4.7272 ! force: 0.0874898
assign (residue 4 and name HD1#) (residue 5 and name HN) 0.0 1.8 2.57335 ! force: 0.0599256
assign (residue 4 and name HD2#) (residue 5 and name HN) 0.0 1.8 3.00742 ! force: 0.134168
assign (residue 4 and name HA) (residue 5 and name HA) 0.0 1.8 4.92095 ! force: 0.068871
assign (residue 4 and name HB1) (residue 5 and name HA) 0.0 1.8 4.21973 ! force: 0.0244755
assign (residue 4 and name HD2#) (residue 5 and name HA) 0.0 1.8 3.13505 ! force: 0.182601
assign (residue 4 and name HD2#) (residue 5 and name HB1) 0.0 1.8 4.87041 ! force: 0.0362336
assign (residue 4 and name HN) (residue 5 and name HB2) 0.0 1.8 4.72731 ! force: 0.133751
assign (residue 4 and name HB1) (residue 5 and name HB2) 0.0 1.8 4.06825 ! force: 0.0292068
assign (residue 4 and name HD1#) (residue 5 and name HB2) 0.0 1.8 3.09425 ! force: 0.105309
assign (residue 4 and name HD2#) (residue 5 and name HB2) 0.0 1.8 3.96952 ! force: 0.0793578
assign (residue 4 and name HB1) (residue 5 and name HD2) 0.0 1.8 4.70447 ! force: 0.0894283
assign (residue 4 and name HG) (residue 5 and name HD2) 0.0 1.8 4.89102 ! force: 0.0894283
assign (residue 4 and name HD1#) (residue 5 and name HD2) 0.0 1.8 3.93017 ! force: 0.109795
assign (residue 4 and name HD2#) (residue 5 and name HD2) 0.0 1.8 3.61414 ! force: 0.206791
assign (residue 5 and name HN) (residue 6 and name HN) 0.0 1.8 2.94351 ! force: 0.240581
assign (residue 5 and name HA) (residue 6 and name HN) 0.0 1.8 3.6851 ! force: 0.198011
assign (residue 5 and name HB1) (residue 6 and name HN) 0.0 1.8 3.00666 ! force: 0.195228
assign (residue 5 and name HB2) (residue 6 and name HN) 0.0 1.8 3.03192 ! force: 0.379838
assign (residue 5 and name HN) (residue 6 and name HB1#) 0.0 1.8 4.90175 ! force: 0.056092
assign (residue 5 and name HA) (residue 6 and name HB2#) 0.0 1.8 4.43245 ! force: 0.240469
assign (residue 5 and name HB1) (residue 6 and name HB2#) 0.0 1.8 3.3611 ! force: 0.421342
assign (residue 5 and name HB2) (residue 6 and name HB2#) 0.0 1.8 4.33498 ! force: 0.166664
assign (residue 6 and name HN) (residue 7 and name HN) 0.0 1.8 2.93594 ! force: 0.274497
assign (residue 6 and name HB1#) (residue 7 and name HN) 0.0 1.8 2.6707 ! force: 0.0957148
assign (residue 6 and name HB2#) (residue 7 and name HN) 0.0 1.8 3.53375 ! force: 0.287739
assign (residue 6 and name HD12) (residue 7 and name HN) 0.0 1.8 4.78408 ! force: 0.115367
assign (residue 6 and name HB1#) (residue 7 and name HA) 0.0 1.8 3.97269 ! force: 0.0130808
assign (residue 6 and name HB2#) (residue 7 and name HA) 0.0 1.8 4.5407 ! force: 0.0743944
assign (residue 6 and name HN) (residue 7 and name HB2) 0.0 1.8 4.75104 ! force: 0.041182
assign (residue 6 and name HB1#) (residue 7 and name HB2) 0.0 1.8 4.029 ! force: 0.0191172
assign (residue 7 and name HN) (residue 8 and name HN) 0.0 1.8 2.93037 ! force: 0.599741
assign (residue 7 and name HA) (residue 8 and name HN) 0.0 1.8 3.65233 ! force: 0.250349
assign (residue 7 and name HB1) (residue 8 and name HN) 0.0 1.8 2.79707 ! force: 0.363157
assign (residue 7 and name HB2) (residue 8 and name HN) 0.0 1.8 3.8456 ! force: 0.198575
assign (residue 7 and name HG) (residue 8 and name HN) 0.0 1.8 4.38594 ! force: 0.191111
assign (residue 7 and name HD1#) (residue 8 and name HN) 0.0 1.8 4.9442 ! force: 0.10038
assign (residue 7 and name HD2#) (residue 8 and name HN) 0.0 1.8 4.2015 ! force: 0.0818438
assign (residue 7 and name HA) (residue 8 and name HA) 0.0 1.8 4.95915 ! force: 0.0733103
assign (residue 7 and name HB1) (residue 8 and name HA) 0.0 1.8 4.14778 ! force: 0.497395
assign (residue 7 and name HG) (residue 8 and name HA) 0.0 1.8 4.38979 ! force: 0.118282
assign (residue 7 and name HD2#) (residue 8 and name HA) 0.0 1.8 4.60681 ! force: 0.216099
assign (residue 7 and name HN) (residue 8 and name HG) 0.0 1.8 4.19029 ! force: 0.188146
assign (residue 7 and name HB1) (residue 8 and name HG) 0.0 1.8 3.1506 ! force: 0.125599
assign (residue 7 and name HB2) (residue 8 and name HG) 0.0 1.8 4.30409 ! force: 0.0109797
assign (residue 7 and name HN) (residue 8 and name HD1#) 0.0 1.8 4.91313 ! force: 0.0439423
assign (residue 7 and name HB1) (residue 8 and name HD1#) 0.0 1.8 4.63423 ! force: 0.113884
assign (residue 7 and name HD2#) (residue 8 and name HD1#) 0.0 1.8 4.73577 ! force: 0.0121967
assign (residue 7 and name HN) (residue 8 and name HD2#) 0.0 1.8 4.20548 ! force: 0.0363422
assign (residue 7 and name HB1) (residue 8 and name HD2#) 0.0 1.8 3.16283 ! force: 0.167354
assign (residue 7 and name HB2) (residue 8 and name HD2#) 0.0 1.8 4.42578 ! force: 0.0768613
assign (residue 7 and name HG) (residue 8 and name HD2#) 0.0 1.8 4.25444 ! force: 0.0737956
assign (residue 7 and name HD2#) (residue 8 and name HD2#) 0.0 1.8 3.4396 ! force: 0.0186013
assign (residue 8 and name HN) (residue 9 and name HN) 0.0 1.8 2.66329 ! force: 0.131413
assign (residue 8 and name HA) (residue 9 and name HN) 0.0 1.8 3.60646 ! force: 0.529725
assign (residue 8 and name HB1) (residue 9 and name HN) 0.0 1.8 3.14723 ! force: 0.105979
assign (residue 8 and name HB2) (residue 9 and name HN) 0.0 1.8 2.75993 ! force: 0.149508
assign (residue 8 and name HG) (residue 9 and name HN) 0.0 1.8 4.35302 ! force: 0.278607
assign (residue 8 and name HD1#) (residue 9 and name HN) 0.0 1.8 4.34131 ! force: 0.0316365
assign (residue 8 and name HD2#) (residue 9 and name HN) 0.0 1.8 4.68532 ! force: 0.136221
assign (residue 8 and name HB1) (residue 9 and name HA) 0.0 1.8 4.2734 ! force: 0.124595
assign (residue 8 and name HB2) (residue 9 and name HA) 0.0 1.8 4.25598 ! force: 0.0328888
assign (residue 8 and name HN) (residue 9 and name HB2) 0.0 1.8 4.8435 ! force: 0.204748
assign (residue 8 and name HN) (residue 9 and name HG#) 0.0 1.8 4.21025 ! force: 0.528548
assign (residue 8 and name HB1) (residue 9 and name HG#) 0.0 1.8 3.53597 ! force: 0.109616
assign (residue 8 and name HB2) (residue 9 and name HG#) 0.0 1.8 3.12771 ! force: 0.137798
assign (residue 8 and name HD1#) (residue 9 and name HG#) 0.0 1.8 4.13907 ! force: 0.0283558
assign (residue 9 and name HN) (residue 10 and name HN) 0.0 1.8 2.76451 ! force: 0.492829
assign (residue 9 and name HA) (residue 10 and name HN) 0.0 1.8 3.60765 ! force: 0.18701
assign (residue 9 and name HB1) (residue 10 and name HN) 0.0 1.8 3.88644 ! force: 0.0468739
assign (residue 9 and name HB2) (residue 10 and name HN) 0.0 1.8 2.92969 ! force: 0.225758
assign (residue 9 and name HG#) (residue 10 and name HN) 0.0 1.8 4.13103 ! force: 0.115119
assign (residue 9 and name HA) (residue 10 and name HA) 0.0 1.8 4.94468 ! force: 0.288368
assign (residue 9 and name HB1) (residue 10 and name HA) 0.0 1.8 4.70337 ! force: 0.0140929
assign (residue 9 and name HB2) (residue 10 and name HA) 0.0 1.8 4.43244 ! force: 0.131803
assign (residue 9 and name HN) (residue 10 and name HB1) 0.0 1.8 4.91366 ! force: 0.110763
assign (residue 9 and name HN) (residue 10 and name HB2) 0.0 1.8 4.81175 ! force: 0.131718
assign (residue 9 and name HB2) (residue 10 and name HB2) 0.0 1.8 4.35432 ! force: 0.0817255
assign (residue 10 and name HN) (residue 11 and name HN) 0.0 1.8 2.82227 ! force: 0.357101
assign (residue 10 and name HA) (residue 11 and name HN) 0.0 1.8 3.63603 ! force: 0.192916
assign (residue 10 and name HB1) (residue 11 and name HN) 0.0 1.8 3.12277 ! force: 0.516734
assign (residue 10 and name HB2) (residue 11 and name HN) 0.0 1.8 3.14205 ! force: 0.53318
assign (residue 10 and name HA) (residue 11 and name HA) 0.0 1.8 4.98132 ! force: 0.542853
assign (residue 10 and name HB1) (residue 11 and name HA) 0.0 1.8 4.20901 ! force: 0.335631
assign (residue 10 and name HB1) (residue 11 and name HB1) 0.0 1.8 4.24903 ! force: 0.205008
assign (residue 10 and name HN) (residue 11 and name HB2) 0.0 1.8 4.64749 ! force: 0.124397
assign (residue 10 and name HB1) (residue 11 and name HB2) 0.0 1.8 4.68486 ! force: 0.368665
assign (residue 11 and name HN) (residue 12 and name HN1) 0.0 1.8 2.91237 ! force: 0.572254
assign (residue 11 and name HA) (residue 12 and name HN1) 0.0 1.8 3.59233 ! force: 0.54984
assign (residue 11 and name HB1) (residue 12 and name HN1) 0.0 1.8 3.91915 ! force: 0.719693
assign (residue 11 and name HB2) (residue 12 and name HN1) 0.0 1.8 3.65112 ! force: 0.463791
assign (residue 11 and name HN) (residue 12 and name HN2) 0.0 1.8 4.3174 ! force: 0.11282
assign (residue 11 and name HA) (residue 12 and name HN2) 0.0 1.8 4.15873 ! force: 0.619549
assign (residue 11 and name HB1) (residue 12 and name HN2) 0.0 1.8 4.07793 ! force: 0.729029
assign (residue 11 and name HB2) (residue 12 and name HN2) 0.0 1.8 3.94481 ! force: 0.42717
! File: p613c_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 3.39082 ! force: 0.434883
assign (residue 0 and name HB#) (residue 3 and name HN) 0.0 1.8 3.87859 ! force: 0.170512
assign (residue 1 and name HN) (residue 3 and name HN) 0.0 1.8 4.2726 ! force: 0.433576
assign (residue 1 and name HA) (residue 3 and name HN) 0.0 1.8 3.90545 ! force: 0.197721
assign (residue 1 and name HB#) (residue 3 and name HN) 0.0 1.8 4.90926 ! force: 0.279219
assign (residue 1 and name HA) (residue 3 and name HB) 0.0 1.8 4.79486 ! force: 0.0931875
assign (residue 0 and name HB#) (residue 3 and name HG11) 0.0 1.8 4.10984 ! force: 0.261949
assign (residue 0 and name HB#) (residue 3 and name HG12) 0.0 1.8 4.54037 ! force: 0.0779634
assign (residue 1 and name HN) (residue 3 and name HG12) 0.0 1.8 4.41045 ! force: 0.0386855
assign (residue 1 and name HA) (residue 3 and name HG12) 0.0 1.8 4.35001 ! force: 0.20108
assign (residue 0 and name HB#) (residue 3 and name HD1#) 0.0 1.8 2.87991 ! force: 0.157362
assign (residue 1 and name HN) (residue 3 and name HD1#) 0.0 1.8 3.49699 ! force: 0.13915
assign (residue 1 and name HA) (residue 3 and name HD1#) 0.0 1.8 3.82917 ! force: 0.195434
assign (residue 1 and name HB#) (residue 3 and name HD1#) 0.0 1.8 4.761 ! force: 0.0286757
assign (residue 1 and name HA) (residue 4 and name HN) 0.0 1.8 3.42529 ! force: 0.378227
assign (residue 1 and name HB#) (residue 4 and name HN) 0.0 1.8 4.51676 ! force: 0.0645372
assign (residue 2 and name HN) (residue 4 and name HN) 0.0 1.8 4.20096 ! force: 0.0934954
assign (residue 2 and name HB2#) (residue 4 and name HN) 0.0 1.8 4.14106 ! force: 0.279032
assign (residue 1 and name HA) (residue 4 and name HB1) 0.0 1.8 3.97772 ! force: 0.116429
assign (residue 1 and name HB#) (residue 4 and name HB1) 0.0 1.8 2.8779 ! force: 0.033843
assign (residue 1 and name HD2) (residue 4 and name HB1) 0.0 1.8 4.75179 ! force: 0.104219
assign (residue 1 and name HE1) (residue 4 and name HB1) 0.0 1.8 4.7369 ! force: 0.0121649
assign (residue 2 and name HB2#) (residue 4 and name HB1) 0.0 1.8 4.53459 ! force: 0.0837796
assign (residue 1 and name HA) (residue 4 and name HB2) 0.0 1.8 3.34145 ! force: 0.12041
assign (residue 1 and name HB#) (residue 4 and name HB2) 0.0 1.8 3.38655 ! force: 0.0262212
assign (residue 1 and name HA) (residue 4 and name HG) 0.0 1.8 4.48513 ! force: 0.116429
assign (residue 1 and name HD2) (residue 4 and name HG) 0.0 1.8 4.99293 ! force: 0.104219
assign (residue 1 and name HA) (residue 4 and name HD1#) 0.0 1.8 3.10774 ! force: 0.12099
assign (residue 1 and name HB#) (residue 4 and name HD1#) 0.0 1.8 2.73908 ! force: 0.0515578
assign (residue 1 and name HD2) (residue 4 and name HD1#) 0.0 1.8 3.53919 ! force: 0.124047
assign (residue 1 and name HE1) (residue 4 and name HD1#) 0.0 1.8 3.58381 ! force: 0.0770451
assign (residue 2 and name HB2#) (residue 4 and name HD1#) 0.0 1.8 4.61896 ! force: 0.0890677
assign (residue 1 and name HA) (residue 4 and name HD2#) 0.0 1.8 3.13282 ! force: 0.224543
assign (residue 1 and name HB#) (residue 4 and name HD2#) 0.0 1.8 3.48754 ! force: 0.0356491
assign (residue 1 and name HD2) (residue 4 and name HD2#) 0.0 1.8 3.4671 ! force: 0.28503
assign (residue 1 and name HE1) (residue 4 and name HD2#) 0.0 1.8 3.73287 ! force: 0.128177
assign (residue 2 and name HB2#) (residue 4 and name HD2#) 0.0 1.8 4.92398 ! force: 0.016696
assign (residue 1 and name HB#) (residue 5 and name HN) 0.0 1.8 4.6336 ! force: 0.0895549
assign (residue 1 and name HD2) (residue 5 and name HN) 0.0 1.8 4.81273 ! force: 0.096005
assign (residue 2 and name HN) (residue 5 and name HN) 0.0 1.8 4.96202 ! force: 0.141723
assign (residue 2 and name HB2#) (residue 5 and name HN) 0.0 1.8 2.87025 ! force: 0.419248
assign (residue 3 and name HN) (residue 5 and name HN) 0.0 1.8 4.47025 ! force: 0.436336
assign (residue 3 and name HA) (residue 5 and name HN) 0.0 1.8 4.2452 ! force: 0.395724
assign (residue 3 and name HD1#) (residue 5 and name HN) 0.0 1.8 4.95147 ! force: 0.0973668
assign (residue 2 and name HB2#) (residue 5 and name HA) 0.0 1.8 4.35312 ! force: 0.128133
assign (residue 2 and name HB2#) (residue 5 and name HB1) 0.0 1.8 2.73086 ! force: 0.450834
assign (residue 1 and name HD2) (residue 5 and name HB2) 0.0 1.8 4.46709 ! force: 0.520576
assign (residue 2 and name HB12) (residue 5 and name HB2) 0.0 1.8 4.70298 ! force: 0.0178502
assign (residue 2 and name HB2#) (residue 5 and name HB2) 0.0 1.8 2.64346 ! force: 0.839711
assign (residue 2 and name HD12) (residue 5 and name HB2) 0.0 1.8 4.79593 ! force: 0.0294336
assign (residue 1 and name HA) (residue 5 and name HD2) 0.0 1.8 4.78494 ! force: 0.463597
assign (residue 1 and name HB#) (residue 5 and name HD2) 0.0 1.8 3.44439 ! force: 0.387286
assign (residue 2 and name HB2#) (residue 5 and name HD2) 0.0 1.8 3.13788 ! force: 0.743819
assign (residue 2 and name HB12) (residue 6 and name HN) 0.0 1.8 4.88083 ! force: 0.0458412
assign (residue 2 and name HB2#) (residue 6 and name HN) 0.0 1.8 3.55294 ! force: 0.0673597
assign (residue 2 and name HG12) (residue 6 and name HN) 0.0 1.8 4.66714 ! force: 0.03086
assign (residue 3 and name HA) (residue 6 and name HN) 0.0 1.8 3.61599 ! force: 0.323154
assign (residue 3 and name HG2#) (residue 6 and name HN) 0.0 1.8 4.90562 ! force: 0.0750581
assign (residue 4 and name HN) (residue 6 and name HN) 0.0 1.8 4.58239 ! force: 0.18381
assign (residue 4 and name HA) (residue 6 and name HN) 0.0 1.8 4.53455 ! force: 0.0593643
assign (residue 2 and name HB2#) (residue 6 and name HB1#) 0.0 1.8 4.97038 ! force: 0.125222
assign (residue 2 and name HD11) (residue 6 and name HB1#) 0.0 1.8 4.32978 ! force: 0.0151822
assign (residue 3 and name HA) (residue 6 and name HB1#) 0.0 1.8 3.43612 ! force: 0.142721
assign (residue 3 and name HG2#) (residue 6 and name HB1#) 0.0 1.8 3.94505 ! force: 0.0533667
assign (residue 2 and name HG12) (residue 6 and name HB2#) 0.0 1.8 4.93015 ! force: 0.0612935
assign (residue 3 and name HA) (residue 6 and name HB2#) 0.0 1.8 4.83643 ! force: 0.084796
assign (residue 2 and name HD12) (residue 6 and name HD11) 0.0 1.8 4.82127 ! force: 0.0198954
assign (residue 2 and name HE1) (residue 6 and name HD11) 0.0 1.8 4.30106 ! force: 0.102721
assign (residue 3 and name HA) (residue 6 and name HD11) 0.0 1.8 3.15059 ! force: 0.117282
assign (residue 3 and name HG2#) (residue 6 and name HD11) 0.0 1.8 4.03852 ! force: 0.038973
assign (residue 2 and name HG12) (residue 6 and name HD12) 0.0 1.8 4.45095 ! force: 0.016516
assign (residue 2 and name HD11) (residue 6 and name HD12) 0.0 1.8 4.26689 ! force: 0.0169905
assign (residue 2 and name HE1) (residue 6 and name HD12) 0.0 1.8 3.90342 ! force: 0.072719
assign (residue 3 and name HN) (residue 6 and name HD12) 0.0 1.8 3.65649 ! force: 0.108492
assign (residue 3 and name HA) (residue 6 and name HD12) 0.0 1.8 3.15523 ! force: 0.155606
assign (residue 3 and name HG2#) (residue 6 and name HD12) 0.0 1.8 2.52951 ! force: 0.0645618
assign (residue 3 and name HD1#) (residue 6 and name HD12) 0.0 1.8 3.46328 ! force: 0.0645618
assign (residue 2 and name HG11) (residue 6 and name HE1) 0.0 1.8 4.86046 ! force: 0.160303
assign (residue 2 and name HD11) (residue 6 and name HE1) 0.0 1.8 3.965 ! force: 0.129851
assign (residue 2 and name HD12) (residue 6 and name HE1) 0.0 1.8 3.97066 ! force: 0.0906744
assign (residue 3 and name HA) (residue 6 and name HE1) 0.0 1.8 3.49031 ! force: 0.578691
assign (residue 3 and name HG11) (residue 6 and name HE1) 0.0 1.8 4.23045 ! force: 0.155638
assign (residue 3 and name HG12) (residue 6 and name HE1) 0.0 1.8 4.98164 ! force: 0.20607
assign (residue 3 and name HG2#) (residue 6 and name HE1) 0.0 1.8 2.9348 ! force: 0.182116
assign (residue 3 and name HD1#) (residue 6 and name HE1) 0.0 1.8 3.94695 ! force: 0.182116
assign (residue 3 and name HA) (residue 7 and name HN) 0.0 1.8 4.41169 ! force: 0.127667
assign (residue 4 and name HA) (residue 7 and name HN) 0.0 1.8 4.15603 ! force: 0.242099
assign (residue 4 and name HD2#) (residue 7 and name HN) 0.0 1.8 4.77376 ! force: 0.0173355
assign (residue 5 and name HN) (residue 7 and name HN) 0.0 1.8 3.81961 ! force: 0.120595
assign (residue 5 and name HA) (residue 7 and name HN) 0.0 1.8 3.75926 ! force: 0.360654
assign (residue 5 and name HB1) (residue 7 and name HN) 0.0 1.8 4.76858 ! force: 0.0411868
assign (residue 5 and name HB2) (residue 7 and name HN) 0.0 1.8 4.89078 ! force: 0.0868384
assign (residue 4 and name HA) (residue 7 and name HB1) 0.0 1.8 2.94861 ! force: 0.168314
assign (residue 4 and name HG) (residue 7 and name HB1) 0.0 1.8 4.88977 ! force: 0.0339465
assign (residue 4 and name HD2#) (residue 7 and name HB1) 0.0 1.8 4.23899 ! force: 0.0754972
assign (residue 5 and name HA) (residue 7 and name HB1) 0.0 1.8 4.73648 ! force: 0.0972891
assign (residue 3 and name HG2#) (residue 7 and name HB2) 0.0 1.8 4.4054 ! force: 0.0394784
assign (residue 4 and name HA) (residue 7 and name HB2) 0.0 1.8 3.3825 ! force: 0.073822
assign (residue 5 and name HN) (residue 7 and name HB2) 0.0 1.8 4.96283 ! force: 0.109957
assign (residue 4 and name HA) (residue 7 and name HG) 0.0 1.8 4.77266 ! force: 0.0719
assign (residue 3 and name HG2#) (residue 7 and name HD2#) 0.0 1.8 4.08144 ! force: 0.014533
assign (residue 4 and name HA) (residue 7 and name HD2#) 0.0 1.8 3.68652 ! force: 0.0738624
assign (residue 4 and name HA) (residue 8 and name HN) 0.0 1.8 4.98284 ! force: 0.212352
assign (residue 4 and name HD2#) (residue 8 and name HN) 0.0 1.8 4.30075 ! force: 0.13273
assign (residue 5 and name HN) (residue 8 and name HN) 0.0 1.8 4.87899 ! force: 0.058314
assign (residue 5 and name HA) (residue 8 and name HN) 0.0 1.8 3.43456 ! force: 0.782266
assign (residue 6 and name HN) (residue 8 and name HN) 0.0 1.8 4.32601 ! force: 0.249085
assign (residue 6 and name HB2#) (residue 8 and name HN) 0.0 1.8 4.16118 ! force: 0.402967
assign (residue 5 and name HA) (residue 8 and name HB1) 0.0 1.8 4.45034 ! force: 0.0446554
assign (residue 4 and name HD2#) (residue 8 and name HB2) 0.0 1.8 4.59607 ! force: 0.0498942
assign (residue 5 and name HA) (residue 8 and name HB2) 0.0 1.8 3.15561 ! force: 0.165253
assign (residue 4 and name HA) (residue 8 and name HG) 0.0 1.8 4.55454 ! force: 0.123095
assign (residue 4 and name HD2#) (residue 8 and name HG) 0.0 1.8 3.03273 ! force: 0.0743349
assign (residue 5 and name HA) (residue 8 and name HG) 0.0 1.8 3.36978 ! force: 0.292688
assign (residue 4 and name HB1) (residue 8 and name HD1#) 0.0 1.8 4.41365 ! force: 0.0310079
assign (residue 4 and name HG) (residue 8 and name HD1#) 0.0 1.8 4.21667 ! force: 0.0310079
assign (residue 4 and name HD2#) (residue 8 and name HD1#) 0.0 1.8 2.93457 ! force: 0.018887
assign (residue 5 and name HN) (residue 8 and name HD1#) 0.0 1.8 4.11587 ! force: 0.0724808
assign (residue 5 and name HB2) (residue 8 and name HD1#) 0.0 1.8 4.5818 ! force: 0.151777
assign (residue 5 and name HD2) (residue 8 and name HD1#) 0.0 1.8 4.27719 ! force: 0.156459
assign (residue 5 and name HE1) (residue 8 and name HD1#) 0.0 1.8 4.23713 ! force: 0.0984714
assign (residue 4 and name HA) (residue 8 and name HD2#) 0.0 1.8 4.67607 ! force: 0.0851012
assign (residue 4 and name HB2) (residue 8 and name HD2#) 0.0 1.8 4.91379 ! force: 0.0872279
assign (residue 4 and name HG) (residue 8 and name HD2#) 0.0 1.8 3.89704 ! force: 0.0626104
assign (residue 4 and name HD1#) (residue 8 and name HD2#) 0.0 1.8 4.12853 ! force: 0.0119657
assign (residue 5 and name HA) (residue 8 and name HD2#) 0.0 1.8 3.00653 ! force: 0.228986
assign (residue 5 and name HA) (residue 9 and name HN) 0.0 1.8 4.10238 ! force: 0.524349
assign (residue 5 and name HB1) (residue 9 and name HN) 0.0 1.8 4.77542 ! force: 0.0868146
assign (residue 6 and name HN) (residue 9 and name HN) 0.0 1.8 4.90736 ! force: 0.387432
assign (residue 6 and name HB2#) (residue 9 and name HN) 0.0 1.8 3.13145 ! force: 0.715468
assign (residue 7 and name HN) (residue 9 and name HN) 0.0 1.8 3.92949 ! force: 0.291226
assign (residue 7 and name HA) (residue 9 and name HN) 0.0 1.8 4.69834 ! force: 0.13135
assign (residue 6 and name HB2#) (residue 9 and name HA) 0.0 1.8 4.57409 ! force: 0.143843
assign (residue 6 and name HB2#) (residue 9 and name HB1) 0.0 1.8 3.24248 ! force: 0.106188
assign (residue 5 and name HB1) (residue 9 and name HB2) 0.0 1.8 4.92905 ! force: 0.0236137
assign (residue 6 and name HB1#) (residue 9 and name HB2) 0.0 1.8 4.9564 ! force: 0.0372034
assign (residue 6 and name HB2#) (residue 9 and name HB2) 0.0 1.8 2.18682 ! force: 0.130995
assign (residue 5 and name HA) (residue 9 and name HG#) 0.0 1.8 3.72826 ! force: 0.662228
assign (residue 5 and name HB1) (residue 9 and name HG#) 0.0 1.8 3.66276 ! force: 0.368483
assign (residue 5 and name HB2) (residue 9 and name HG#) 0.0 1.8 4.76131 ! force: 0.188576
assign (residue 5 and name HE1) (residue 9 and name HG#) 0.0 1.8 4.53228 ! force: 0.151321
assign (residue 6 and name HN) (residue 9 and name HG#) 0.0 1.8 4.65541 ! force: 0.0876273
assign (residue 6 and name HB2#) (residue 9 and name HG#) 0.0 1.8 2.96149 ! force: 0.834281
assign (residue 7 and name HN) (residue 9 and name HG#) 0.0 1.8 4.97732 ! force: 0.068194
assign (residue 5 and name HB1) (residue 9 and name HE21) 0.0 1.8 4.67825 ! force: 0.216655
assign (residue 5 and name HB2) (residue 9 and name HE21) 0.0 1.8 4.9342 ! force: 0.395562
assign (residue 5 and name HE1) (residue 9 and name HE21) 0.0 1.8 4.72552 ! force: 0.412304
assign (residue 6 and name HB2#) (residue 9 and name HE21) 0.0 1.8 4.30913 ! force: 0.62697
assign (residue 5 and name HB1) (residue 9 and name HE22) 0.0 1.8 4.49762 ! force: 0.0614106
assign (residue 5 and name HE1) (residue 9 and name HE22) 0.0 1.8 4.97673 ! force: 0.223728
assign (residue 6 and name HB2#) (residue 9 and name HE22) 0.0 1.8 4.24203 ! force: 0.35282
assign (residue 6 and name HB2#) (residue 10 and name HN) 0.0 1.8 3.36398 ! force: 0.4237
assign (residue 7 and name HN) (residue 10 and name HN) 0.0 1.8 4.88429 ! force: 0.359124
assign (residue 7 and name HA) (residue 10 and name HN) 0.0 1.8 3.93075 ! force: 0.102567
assign (residue 8 and name HN) (residue 10 and name HN) 0.0 1.8 4.08244 ! force: 0.328708
assign (residue 8 and name HA) (residue 10 and name HN) 0.0 1.8 4.46617 ! force: 0.125468
assign (residue 6 and name HB2#) (residue 10 and name HA) 0.0 1.8 4.36595 ! force: 0.428733
assign (residue 6 and name HB2#) (residue 10 and name HB1) 0.0 1.8 4.61378 ! force: 0.23221
assign (residue 7 and name HA) (residue 10 and name HB1) 0.0 1.8 3.36601 ! force: 0.312708
assign (residue 7 and name HD1#) (residue 10 and name HB1) 0.0 1.8 4.25079 ! force: 0.0282691
assign (residue 7 and name HD2#) (residue 10 and name HB1) 0.0 1.8 4.63343 ! force: 0.0195213
assign (residue 6 and name HB2#) (residue 10 and name HB2) 0.0 1.8 3.53385 ! force: 0.449498
assign (residue 7 and name HA) (residue 10 and name HB2) 0.0 1.8 3.77168 ! force: 0.243982
assign (residue 7 and name HA) (residue 11 and name HN) 0.0 1.8 4.2877 ! force: 0.28622
assign (residue 7 and name HD1#) (residue 11 and name HN) 0.0 1.8 4.76285 ! force: 0.0604679
assign (residue 8 and name HN) (residue 11 and name HN) 0.0 1.8 4.73736 ! force: 0.590311
assign (residue 8 and name HA) (residue 11 and name HN) 0.0 1.8 3.82689 ! force: 0.347438
assign (residue 9 and name HN) (residue 11 and name HN) 0.0 1.8 4.11482 ! force: 0.218899
assign (residue 9 and name HA) (residue 11 and name HN) 0.0 1.8 4.61837 ! force: 0.111783
assign (residue 7 and name HG) (residue 11 and name HB1) 0.0 1.8 4.41775 ! force: 0.03194
assign (residue 8 and name HA) (residue 11 and name HB1) 0.0 1.8 3.94276 ! force: 0.514258
assign (residue 8 and name HA) (residue 11 and name HB2) 0.0 1.8 4.64179 ! force: 0.0569793
assign (residue 8 and name HD2#) (residue 11 and name HB2) 0.0 1.8 4.83401 ! force: 0.0946562
assign (residue 8 and name HA) (residue 12 and name HN1) 0.0 1.8 4.51585 ! force: 0.477548
assign (residue 9 and name HN) (residue 12 and name HN1) 0.0 1.8 4.74263 ! force: 0.194436
assign (residue 9 and name HA) (residue 12 and name HN1) 0.0 1.8 3.92002 ! force: 0.683812
assign (residue 10 and name HN) (residue 12 and name HN1) 0.0 1.8 3.93055 ! force: 0.291868
assign (residue 10 and name HA) (residue 12 and name HN1) 0.0 1.8 4.49081 ! force: 0.326253
assign (residue 10 and name HB1) (residue 12 and name HN1) 0.0 1.8 4.84149 ! force: 0.172758
assign (residue 9 and name HA) (residue 12 and name HN2) 0.0 1.8 4.57091 ! force: 0.401609

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   ACE   0           H1       ACE   0  -3.375  -5.019   7.927
    2    H2   ACE   0           H2       ACE   0  -3.600  -3.691   9.061
    3    H3   ACE   0           H3       ACE   0  -2.000  -4.010   8.374
    4    H    HIS   1           HN       HIS   1  -2.437  -1.577   7.986
    5    HA   HIS   1           HA       HIS   1  -3.929  -1.054   5.498
    6    HB2  HIS   1           HB2      HIS   1  -4.118   0.351   7.706
    7    HB3  HIS   1           HB1      HIS   1  -2.640   1.098   7.130
    8    HD1  HIS   1           HD1      HIS   1  -6.218   0.552   6.051
    9    HD2  HIS   1           HD2      HIS   1  -3.012   3.063   5.316
   10    HE1  HIS   1           HE1      HIS   1  -7.134   2.366   4.591
   11    HE2  HIS   1           HE2      HIS   1  -5.195   3.941   4.245
   12    H    MK8   2           H        MK8   2  -0.631  -1.006   6.854
   13    HB   MK8   2          HB11      MK8   2   1.954  -0.512   6.966
   14    HBA  MK8   2          HB12      MK8   2   2.772  -0.952   5.485
   15    HD   MK8   2          HD11      MK8   2   1.614  -3.256   4.456
   16    HDA  MK8   2          HD12      MK8   2   1.874  -4.531   5.611
   17    HE   MK8   2           HE1      MK8   2   4.361  -3.867   5.673
   18    HG   MK8   2          HG11      MK8   2   0.817  -2.805   6.772
   19    HGA  MK8   2          HG12      MK8   2   2.489  -2.739   7.257
   20    HB1  MK8   2          HB21      MK8   2   0.063   1.541   4.851
   21   HB1A  MK8   2          HB22      MK8   2   1.783   1.232   4.604
   22   HB1B  MK8   2          HB23      MK8   2   1.143   1.353   6.243
   23    H    ILE   3           HN       ILE   3  -0.422  -2.671   4.489
   24    HA   ILE   3           HA       ILE   3   0.958  -3.361   2.144
   25    HB   ILE   3           HB       ILE   3  -1.866  -4.415   2.606
   26   HG12  ILE   3          HG12      ILE   3  -0.724  -6.299   3.930
   27   HG13  ILE   3          HG11      ILE   3   0.591  -5.180   4.205
   28   HG21  ILE   3          HG21      ILE   3  -0.780  -6.528   1.797
   29   HG22  ILE   3          HG22      ILE   3   0.686  -5.590   1.508
   30   HG23  ILE   3          HG23      ILE   3  -0.788  -5.208   0.620
   31   HD11  ILE   3          HD11      ILE   3  -0.540  -4.696   6.055
   32   HD12  ILE   3          HD12      ILE   3  -2.049  -5.356   5.437
   33   HD13  ILE   3          HD13      ILE   3  -1.549  -3.723   4.991
   34    H    LEU   4           HN       LEU   4  -2.145  -1.787   2.721
   35    HA   LEU   4           HA       LEU   4  -3.203  -1.482   0.175
   36    HB2  LEU   4           HB2      LEU   4  -4.328  -1.006   2.341
   37    HB3  LEU   4           HB1      LEU   4  -3.366   0.430   2.517
   38    HG   LEU   4           HG       LEU   4  -5.205   0.136   0.163
   39   HD11  LEU   4          HD11      LEU   4  -6.101  -0.096   2.756
   40   HD12  LEU   4          HD12      LEU   4  -7.055   0.435   1.375
   41   HD13  LEU   4          HD13      LEU   4  -6.279   1.625   2.419
   42   HD21  LEU   4          HD21      LEU   4  -3.492   2.004   0.387
   43   HD22  LEU   4          HD22      LEU   4  -4.447   2.583   1.754
   44   HD23  LEU   4          HD23      LEU   4  -5.159   2.508   0.145
   45    H    HIS   5           HN       HIS   5  -0.715   0.315   1.860
   46    HA   HIS   5           HA       HIS   5  -0.442   2.436  -0.065
   47    HB2  HIS   5           HB2      HIS   5   0.520   1.797   2.591
   48    HB3  HIS   5           HB1      HIS   5   1.794   2.496   1.581
   49    HD1  HIS   5           HD1      HIS   5   1.134   4.890   0.457
   50    HD2  HIS   5           HD2      HIS   5  -1.286   3.577   3.597
   51    HE1  HIS   5           HE1      HIS   5  -0.158   6.907   1.236
   52    HE2  HIS   5           HE2      HIS   5  -1.563   6.102   3.156
   53    H    MK8   6           H        MK8   6   1.647  -0.324   0.970
   54    HB   MK8   6          HB11      MK8   6   4.320  -2.388  -0.394
   55    HBA  MK8   6          HB12      MK8   6   2.638  -2.789  -0.114
   56    HD   MK8   6          HD11      MK8   6   3.806  -4.080   1.548
   57    HDA  MK8   6          HD12      MK8   6   2.436  -3.476   2.445
   58    HE   MK8   6           HE1      MK8   6   5.276  -3.713   3.527
   59    HG   MK8   6          HG11      MK8   6   2.935  -1.276   2.012
   60    HGA  MK8   6          HG12      MK8   6   4.645  -1.613   1.754
   61    HB1  MK8   6          HB21      MK8   6   4.118   1.071  -0.234
   62   HB1A  MK8   6          HB22      MK8   6   4.265   0.535  -1.905
   63   HB1B  MK8   6          HB23      MK8   6   5.114  -0.332  -0.625
   64    H    LEU   7           HN       LEU   7   0.520  -0.783  -1.415
   65    HA   LEU   7           HA       LEU   7   0.859  -2.235  -3.911
   66    HB2  LEU   7           HB2      LEU   7  -0.991  -2.725  -2.202
   67    HB3  LEU   7           HB1      LEU   7  -1.747  -1.234  -2.721
   68    HG   LEU   7           HG       LEU   7  -1.667  -2.295  -5.108
   69   HD11  LEU   7          HD11      LEU   7  -1.980  -4.758  -5.029
   70   HD12  LEU   7          HD12      LEU   7  -1.457  -4.750  -3.349
   71   HD13  LEU   7          HD13      LEU   7  -0.344  -4.256  -4.618
   72   HD21  LEU   7          HD21      LEU   7  -3.615  -1.985  -3.239
   73   HD22  LEU   7          HD22      LEU   7  -3.647  -3.731  -3.478
   74   HD23  LEU   7          HD23      LEU   7  -3.881  -2.654  -4.852
   75    H    LEU   8           HN       LEU   8  -0.228   0.956  -2.769
   76    HA   LEU   8           HA       LEU   8  -0.980   1.972  -5.343
   77    HB2  LEU   8           HB2      LEU   8  -0.476   3.550  -2.827
   78    HB3  LEU   8           HB1      LEU   8  -1.371   4.076  -4.237
   79    HG   LEU   8           HG       LEU   8  -2.326   1.724  -2.595
   80   HD11  LEU   8          HD11      LEU   8  -2.659   3.073  -0.866
   81   HD12  LEU   8          HD12      LEU   8  -3.808   3.963  -1.865
   82   HD13  LEU   8          HD13      LEU   8  -2.125   4.480  -1.784
   83   HD21  LEU   8          HD21      LEU   8  -4.558   2.842  -3.387
   84   HD22  LEU   8          HD22      LEU   8  -3.631   1.834  -4.499
   85   HD23  LEU   8          HD23      LEU   8  -3.521   3.587  -4.605
   86    H    GLN   9           HN       GLN   9   1.834   2.212  -3.260
   87    HA   GLN   9           HA       GLN   9   3.232   4.257  -4.691
   88    HB2  GLN   9           HB2      GLN   9   4.237   2.265  -2.653
   89    HB3  GLN   9           HB1      GLN   9   5.115   3.680  -3.211
   90    HG2  GLN   9           HG2      GLN   9   3.370   5.131  -2.260
   91    HG3  GLN   9           HG1      GLN   9   2.520   3.694  -1.675
   92   HE21  GLN   9          HE21      GLN   9   4.530   6.103  -0.757
   93   HE22  GLN   9          HE22      GLN   9   5.288   5.353   0.593
   94    H    ASP  10           HN       ASP  10   3.161   0.780  -4.729
   95    HA   ASP  10           HA       ASP  10   5.513   0.291  -6.262
   96    HB2  ASP  10           HB2      ASP  10   4.346  -1.356  -4.786
   97    HB3  ASP  10           HB1      ASP  10   3.063  -1.471  -5.998
   98    H    SER  11           HN       SER  11   2.035   0.436  -7.001
   99    HA   SER  11           HA       SER  11   2.041  -0.136  -9.744
  100    HB2  SER  11           HB2      SER  11  -0.144   0.983  -9.788
  101    HB3  SER  11           HB1      SER  11  -0.014  -0.104  -8.423
  102    HG   SER  11           HG       SER  11  -0.609   2.474  -8.401
  103    HN1  NH2  12           HN1      NH2  12   2.068   2.995  -8.087
  104    HN2  NH2  12           HN2      NH2  12   2.680   3.900  -9.433
  Start of MODEL    2
    1    H1   ACE   0           H1       ACE   0  -3.891  -3.723   8.509
    2    H2   ACE   0           H2       ACE   0  -2.572  -2.656   8.954
    3    H3   ACE   0           H3       ACE   0  -2.240  -4.107   7.999
    4    H    HIS   1           HN       HIS   1  -2.676  -0.787   7.905
    5    HA   HIS   1           HA       HIS   1  -3.902  -0.531   5.287
    6    HB2  HIS   1           HB2      HIS   1  -4.097   1.093   7.316
    7    HB3  HIS   1           HB1      HIS   1  -2.557   1.718   6.741
    8    HD1  HIS   1           HD1      HIS   1  -6.097   1.144   5.445
    9    HD2  HIS   1           HD2      HIS   1  -2.804   3.600   4.816
   10    HE1  HIS   1           HE1      HIS   1  -6.859   2.867   3.765
   11    HE2  HIS   1           HE2      HIS   1  -4.815   4.292   3.339
   12    H    MK8   2           H        MK8   2  -0.777  -0.849   6.691
   13    HB   MK8   2          HB11      MK8   2   0.986  -2.165   6.577
   14    HBA  MK8   2          HB12      MK8   2   1.711  -0.666   7.078
   15    HD   MK8   2          HD11      MK8   2   2.111  -3.052   4.338
   16    HDA  MK8   2          HD12      MK8   2   2.505  -3.910   5.806
   17    HE   MK8   2           HE1      MK8   2   4.911  -4.071   5.107
   18    HG   MK8   2          HG11      MK8   2   3.542  -2.025   6.751
   19    HGA  MK8   2          HG12      MK8   2   3.488  -1.142   5.225
   20    HB1  MK8   2          HB21      MK8   2   0.392   1.593   5.126
   21   HB1A  MK8   2          HB22      MK8   2   1.812   1.045   4.235
   22   HB1B  MK8   2          HB23      MK8   2   1.841   1.087   5.997
   23    H    ILE   3           HN       ILE   3  -0.017  -2.951   4.743
   24    HA   ILE   3           HA       ILE   3   1.137  -3.708   2.364
   25    HB   ILE   3           HB       ILE   3  -1.581  -4.861   3.110
   26   HG12  ILE   3          HG12      ILE   3  -0.174  -6.607   4.433
   27   HG13  ILE   3          HG11      ILE   3   1.052  -5.354   4.507
   28   HG21  ILE   3          HG21      ILE   3  -0.061  -5.543   1.047
   29   HG22  ILE   3          HG22      ILE   3  -0.976  -6.746   1.957
   30   HG23  ILE   3          HG23      ILE   3   0.746  -6.525   2.276
   31   HD11  ILE   3          HD11      ILE   3  -0.070  -4.174   6.042
   32   HD12  ILE   3          HD12      ILE   3  -0.780  -5.745   6.396
   33   HD13  ILE   3          HD13      ILE   3  -1.653  -4.585   5.389
   34    H    LEU   4           HN       LEU   4  -1.864  -2.005   2.911
   35    HA   LEU   4           HA       LEU   4  -3.059  -2.069   0.355
   36    HB2  LEU   4           HB2      LEU   4  -4.138  -1.393   2.531
   37    HB3  LEU   4           HB1      LEU   4  -3.226   0.095   2.470
   38    HG   LEU   4           HG       LEU   4  -5.159  -0.634   0.275
   39   HD11  LEU   4          HD11      LEU   4  -6.508  -0.790   2.198
   40   HD12  LEU   4          HD12      LEU   4  -6.769   0.831   1.552
   41   HD13  LEU   4          HD13      LEU   4  -5.727   0.598   2.954
   42   HD21  LEU   4          HD21      LEU   4  -5.190   1.681  -0.208
   43   HD22  LEU   4          HD22      LEU   4  -3.490   1.315   0.088
   44   HD23  LEU   4          HD23      LEU   4  -4.450   2.098   1.342
   45    H    HIS   5           HN       HIS   5  -1.006   0.311   1.979
   46    HA   HIS   5           HA       HIS   5  -0.725   2.194  -0.086
   47    HB2  HIS   5           HB2      HIS   5   0.366   1.691   2.547
   48    HB3  HIS   5           HB1      HIS   5   1.557   2.394   1.474
   49    HD1  HIS   5           HD1      HIS   5   0.732   4.698   0.246
   50    HD2  HIS   5           HD2      HIS   5  -1.385   3.446   3.610
   51    HE1  HIS   5           HE1      HIS   5  -0.467   6.740   1.080
   52    HE2  HIS   5           HE2      HIS   5  -1.692   5.982   3.148
   53    H    MK8   6           H        MK8   6   1.344  -0.596   0.848
   54    HB   MK8   6          HB11      MK8   6   4.012  -2.607  -0.517
   55    HBA  MK8   6          HB12      MK8   6   2.308  -2.973  -0.429
   56    HD   MK8   6          HD11      MK8   6   3.815  -4.323   1.029
   57    HDA  MK8   6          HD12      MK8   6   2.461  -4.228   2.127
   58    HE   MK8   6           HE1      MK8   6   5.300  -4.497   2.853
   59    HG   MK8   6          HG11      MK8   6   2.219  -2.026   1.855
   60    HGA  MK8   6          HG12      MK8   6   3.955  -1.722   1.779
   61    HB1  MK8   6          HB21      MK8   6   4.855  -0.582  -0.452
   62   HB1A  MK8   6          HB22      MK8   6   3.876   0.828  -0.059
   63   HB1B  MK8   6          HB23      MK8   6   4.179   0.412  -1.743
   64    H    LEU   7           HN       LEU   7   0.319  -0.952  -1.592
   65    HA   LEU   7           HA       LEU   7   0.741  -2.137  -4.184
   66    HB2  LEU   7           HB2      LEU   7  -1.158  -2.729  -2.627
   67    HB3  LEU   7           HB1      LEU   7  -1.853  -1.166  -2.979
   68    HG   LEU   7           HG       LEU   7  -1.790  -1.955  -5.472
   69   HD11  LEU   7          HD11      LEU   7  -2.374  -4.550  -5.300
   70   HD12  LEU   7          HD12      LEU   7  -1.171  -4.442  -4.004
   71   HD13  LEU   7          HD13      LEU   7  -0.754  -3.945  -5.647
   72   HD21  LEU   7          HD21      LEU   7  -3.923  -3.517  -4.553
   73   HD22  LEU   7          HD22      LEU   7  -3.973  -1.815  -5.008
   74   HD23  LEU   7          HD23      LEU   7  -3.705  -2.266  -3.326
   75    H    LEU   8           HN       LEU   8  -0.326   0.986  -2.909
   76    HA   LEU   8           HA       LEU   8  -0.930   2.259  -5.385
   77    HB2  LEU   8           HB2      LEU   8  -0.565   3.209  -2.555
   78    HB3  LEU   8           HB1      LEU   8  -0.854   4.335  -3.853
   79    HG   LEU   8           HG       LEU   8  -2.837   3.946  -2.501
   80   HD11  LEU   8          HD11      LEU   8  -2.777   3.796  -5.300
   81   HD12  LEU   8          HD12      LEU   8  -4.073   4.405  -4.270
   82   HD13  LEU   8          HD13      LEU   8  -4.046   2.710  -4.752
   83   HD21  LEU   8          HD21      LEU   8  -2.949   1.840  -1.616
   84   HD22  LEU   8          HD22      LEU   8  -2.458   1.057  -3.121
   85   HD23  LEU   8          HD23      LEU   8  -4.093   1.697  -2.944
   86    H    GLN   9           HN       GLN   9   1.844   2.171  -3.202
   87    HA   GLN   9           HA       GLN   9   3.398   4.252  -4.413
   88    HB2  GLN   9           HB2      GLN   9   4.189   2.066  -2.482
   89    HB3  GLN   9           HB1      GLN   9   5.193   3.433  -2.921
   90    HG2  GLN   9           HG2      GLN   9   2.477   3.762  -1.673
   91    HG3  GLN   9           HG1      GLN   9   3.941   3.602  -0.719
   92   HE21  GLN   9          HE21      GLN   9   4.637   5.509  -0.003
   93   HE22  GLN   9          HE22      GLN   9   4.569   6.996  -0.882
   94    H    ASP  10           HN       ASP  10   3.234   0.720  -4.664
   95    HA   ASP  10           HA       ASP  10   5.562   0.302  -6.244
   96    HB2  ASP  10           HB2      ASP  10   4.384  -1.429  -4.846
   97    HB3  ASP  10           HB1      ASP  10   3.125  -1.469  -6.061
   98    H    SER  11           HN       SER  11   2.077   0.510  -6.934
   99    HA   SER  11           HA       SER  11   2.111   0.064  -9.687
  100    HB2  SER  11           HB2      SER  11   0.160   1.573  -7.949
  101    HB3  SER  11           HB1      SER  11  -0.121   1.204  -9.647
  102    HG   SER  11           HG       SER  11   0.055  -1.014  -9.096
  103    HN1  NH2  12           HN1      NH2  12   2.578   2.999  -7.825
  104    HN2  NH2  12           HN2      NH2  12   2.902   4.025  -9.154
  Start of MODEL    3
    1    H1   ACE   0           H1       ACE   0  -2.095  -3.607   8.453
    2    H2   ACE   0           H2       ACE   0  -3.205  -4.743   7.689
    3    H3   ACE   0           H3       ACE   0  -3.824  -3.521   8.797
    4    H    HIS   1           HN       HIS   1  -2.524  -1.243   7.989
    5    HA   HIS   1           HA       HIS   1  -3.809  -0.614   5.463
    6    HB2  HIS   1           HB2      HIS   1  -3.918   0.777   7.660
    7    HB3  HIS   1           HB1      HIS   1  -2.342   1.375   7.166
    8    HD1  HIS   1           HD1      HIS   1  -5.908   1.220   5.842
    9    HD2  HIS   1           HD2      HIS   1  -2.424   3.432   5.424
   10    HE1  HIS   1           HE1      HIS   1  -6.525   3.196   4.406
   11    HE2  HIS   1           HE2      HIS   1  -4.393   4.486   4.126
   12    H    MK8   2           H        MK8   2  -0.652  -1.288   6.706
   13    HB   MK8   2          HB11      MK8   2   1.090  -2.727   6.248
   14    HBA  MK8   2          HB12      MK8   2   1.832  -1.340   6.999
   15    HD   MK8   2          HD11      MK8   2   2.594  -4.190   6.180
   16    HDA  MK8   2          HD12      MK8   2   4.206  -4.015   5.585
   17    HE   MK8   2           HE1      MK8   2   2.148  -5.324   4.171
   18    HG   MK8   2          HG11      MK8   2   3.801  -1.912   6.230
   19    HGA  MK8   2          HG12      MK8   2   3.238  -1.789   4.581
   20    HB1  MK8   2          HB21      MK8   2   1.113   1.142   4.373
   21   HB1A  MK8   2          HB22      MK8   2   2.423   0.545   5.394
   22   HB1B  MK8   2          HB23      MK8   2   0.919   1.091   6.131
   23    H    ILE   3           HN       ILE   3  -0.091  -3.141   4.486
   24    HA   ILE   3           HA       ILE   3   0.860  -3.706   1.983
   25    HB   ILE   3           HB       ILE   3  -1.775  -4.769   1.953
   26   HG12  ILE   3          HG12      ILE   3  -2.070  -4.611   4.336
   27   HG13  ILE   3          HG11      ILE   3  -1.760  -6.277   3.923
   28   HG21  ILE   3          HG21      ILE   3  -0.387  -6.096   0.834
   29   HG22  ILE   3          HG22      ILE   3  -0.202  -6.918   2.384
   30   HG23  ILE   3          HG23      ILE   3   0.990  -5.727   1.866
   31   HD11  ILE   3          HD11      ILE   3  -0.776  -5.349   6.089
   32   HD12  ILE   3          HD12      ILE   3   0.398  -4.524   5.058
   33   HD13  ILE   3          HD13      ILE   3   0.301  -6.288   5.044
   34    H    LEU   4           HN       LEU   4  -1.929  -1.804   2.821
   35    HA   LEU   4           HA       LEU   4  -3.222  -1.560   0.341
   36    HB2  LEU   4           HB2      LEU   4  -4.111  -0.914   2.593
   37    HB3  LEU   4           HB1      LEU   4  -3.071   0.495   2.567
   38    HG   LEU   4           HG       LEU   4  -5.111   0.099   0.389
   39   HD11  LEU   4          HD11      LEU   4  -6.565   1.600   1.897
   40   HD12  LEU   4          HD12      LEU   4  -5.560   1.003   3.217
   41   HD13  LEU   4          HD13      LEU   4  -6.517  -0.127   2.256
   42   HD21  LEU   4          HD21      LEU   4  -3.918   2.535   1.720
   43   HD22  LEU   4          HD22      LEU   4  -5.056   2.552   0.378
   44   HD23  LEU   4          HD23      LEU   4  -3.440   1.890   0.148
   45    H    HIS   5           HN       HIS   5  -0.958   0.652   2.011
   46    HA   HIS   5           HA       HIS   5  -0.590   2.515  -0.029
   47    HB2  HIS   5           HB2      HIS   5   0.558   1.910   2.586
   48    HB3  HIS   5           HB1      HIS   5   1.710   2.646   1.478
   49    HD1  HIS   5           HD1      HIS   5   0.813   4.966   0.356
   50    HD2  HIS   5           HD2      HIS   5  -1.082   3.655   3.817
   51    HE1  HIS   5           HE1      HIS   5  -0.463   6.943   1.216
   52    HE2  HIS   5           HE2      HIS   5  -1.549   6.152   3.357
   53    H    MK8   6           H        MK8   6   1.584  -0.187   0.998
   54    HB   MK8   6          HB11      MK8   6   4.315  -2.163  -0.272
   55    HBA  MK8   6          HB12      MK8   6   2.648  -2.652  -0.073
   56    HD   MK8   6          HD11      MK8   6   4.717  -2.688   3.142
   57    HDA  MK8   6          HD12      MK8   6   4.788  -3.425   1.567
   58    HE   MK8   6           HE1      MK8   6   2.802  -4.811   1.991
   59    HG   MK8   6          HG11      MK8   6   2.542  -1.594   2.115
   60    HGA  MK8   6          HG12      MK8   6   4.157  -0.923   1.895
   61    HB1  MK8   6          HB21      MK8   6   4.768   0.274   0.042
   62   HB1A  MK8   6          HB22      MK8   6   3.776   1.400  -0.892
   63   HB1B  MK8   6          HB23      MK8   6   4.654   0.110  -1.709
   64    H    LEU   7           HN       LEU   7   0.431  -0.745  -1.411
   65    HA   LEU   7           HA       LEU   7   0.825  -2.227  -3.881
   66    HB2  LEU   7           HB2      LEU   7  -1.028  -2.688  -2.210
   67    HB3  LEU   7           HB1      LEU   7  -1.782  -1.196  -2.719
   68    HG   LEU   7           HG       LEU   7  -1.683  -2.295  -5.100
   69   HD11  LEU   7          HD11      LEU   7  -0.673  -4.324  -5.013
   70   HD12  LEU   7          HD12      LEU   7  -2.279  -4.850  -4.503
   71   HD13  LEU   7          HD13      LEU   7  -1.039  -4.533  -3.297
   72   HD21  LEU   7          HD21      LEU   7  -3.608  -2.023  -3.111
   73   HD22  LEU   7          HD22      LEU   7  -3.777  -3.679  -3.687
   74   HD23  LEU   7          HD23      LEU   7  -3.892  -2.339  -4.826
   75    H    LEU   8           HN       LEU   8  -0.338   0.976  -2.838
   76    HA   LEU   8           HA       LEU   8  -1.026   1.990  -5.432
   77    HB2  LEU   8           HB2      LEU   8  -0.773   3.132  -2.666
   78    HB3  LEU   8           HB1      LEU   8  -0.978   4.202  -4.020
   79    HG   LEU   8           HG       LEU   8  -3.038   3.856  -2.758
   80   HD11  LEU   8          HD11      LEU   8  -2.884   3.301  -5.608
   81   HD12  LEU   8          HD12      LEU   8  -3.752   4.545  -4.720
   82   HD13  LEU   8          HD13      LEU   8  -4.425   2.920  -4.835
   83   HD21  LEU   8          HD21      LEU   8  -2.876   0.962  -3.516
   84   HD22  LEU   8          HD22      LEU   8  -4.388   1.737  -3.047
   85   HD23  LEU   8          HD23      LEU   8  -3.043   1.675  -1.912
   86    H    GLN   9           HN       GLN   9   1.732   2.272  -3.279
   87    HA   GLN   9           HA       GLN   9   3.172   4.305  -4.709
   88    HB2  GLN   9           HB2      GLN   9   4.153   2.363  -2.594
   89    HB3  GLN   9           HB1      GLN   9   5.007   3.795  -3.143
   90    HG2  GLN   9           HG2      GLN   9   3.207   5.206  -2.263
   91    HG3  GLN   9           HG1      GLN   9   2.365   3.763  -1.702
   92   HE21  GLN   9          HE21      GLN   9   4.139   6.248  -0.683
   93   HE22  GLN   9          HE22      GLN   9   4.950   5.553   0.675
   94    H    ASP  10           HN       ASP  10   3.181   0.786  -4.652
   95    HA   ASP  10           HA       ASP  10   5.547   0.314  -6.170
   96    HB2  ASP  10           HB2      ASP  10   4.446  -1.359  -4.675
   97    HB3  ASP  10           HB1      ASP  10   3.142  -1.483  -5.851
   98    H    SER  11           HN       SER  11   2.094   0.490  -6.934
   99    HA   SER  11           HA       SER  11   2.154  -0.134  -9.658
  100    HB2  SER  11           HB2      SER  11  -0.051   0.961  -9.746
  101    HB3  SER  11           HB1      SER  11   0.076  -0.128  -8.395
  102    HG   SER  11           HG       SER  11  -0.802   1.701  -7.588
  103    HN1  NH2  12           HN1      NH2  12   2.080   2.992  -8.031
  104    HN2  NH2  12           HN2      NH2  12   2.681   3.890  -9.318
  Start of MODEL    4
    1    H1   ACE   0           H1       ACE   0  -2.742  -4.443   8.840
    2    H2   ACE   0           H2       ACE   0  -3.782  -3.215   9.560
    3    H3   ACE   0           H3       ACE   0  -2.075  -2.867   9.260
    4    H    HIS   1           HN       HIS   1  -2.432  -1.086   7.947
    5    HA   HIS   1           HA       HIS   1  -3.781  -1.519   5.381
    6    HB2  HIS   1           HB2      HIS   1  -3.998   0.947   5.257
    7    HB3  HIS   1           HB1      HIS   1  -4.855   0.231   6.606
    8    HD1  HIS   1           HD1      HIS   1  -3.464   0.462   8.997
    9    HD2  HIS   1           HD2      HIS   1  -2.492   3.065   5.911
   10    HE1  HIS   1           HE1      HIS   1  -2.257   2.372  10.087
   11    HE2  HIS   1           HE2      HIS   1  -1.653   3.935   8.205
   12    H    MK8   2           H        MK8   2  -0.699  -1.396   6.695
   13    HB   MK8   2          HB11      MK8   2   1.564  -1.326   7.121
   14    HBA  MK8   2          HB12      MK8   2   2.750  -1.121   5.863
   15    HD   MK8   2          HD11      MK8   2   3.917  -3.617   5.207
   16    HDA  MK8   2          HD12      MK8   2   2.948  -2.566   4.208
   17    HE   MK8   2           HE1      MK8   2   2.056  -5.462   4.371
   18    HG   MK8   2          HG11      MK8   2   1.085  -3.594   5.910
   19    HGA  MK8   2          HG12      MK8   2   2.511  -3.430   6.926
   20    HB1  MK8   2          HB21      MK8   2   0.257   1.213   4.811
   21   HB1A  MK8   2          HB22      MK8   2   1.963   0.806   4.595
   22   HB1B  MK8   2          HB23      MK8   2   1.296   0.929   6.215
   23    H    ILE   3           HN       ILE   3  -0.567  -2.861   4.334
   24    HA   ILE   3           HA       ILE   3   0.675  -3.625   1.914
   25    HB   ILE   3           HB       ILE   3  -2.238  -4.288   2.312
   26   HG12  ILE   3          HG12      ILE   3  -1.480  -6.353   3.660
   27   HG13  ILE   3          HG11      ILE   3  -0.042  -5.432   4.033
   28   HG21  ILE   3          HG21      ILE   3  -1.020  -5.095   0.354
   29   HG22  ILE   3          HG22      ILE   3  -1.621  -6.424   1.347
   30   HG23  ILE   3          HG23      ILE   3   0.091  -5.979   1.402
   31   HD11  ILE   3          HD11      ILE   3  -2.754  -5.217   5.082
   32   HD12  ILE   3          HD12      ILE   3  -1.987  -3.672   4.698
   33   HD13  ILE   3          HD13      ILE   3  -1.215  -4.788   5.821
   34    H    LEU   4           HN       LEU   4  -2.265  -1.796   2.634
   35    HA   LEU   4           HA       LEU   4  -3.329  -1.309   0.122
   36    HB2  LEU   4           HB2      LEU   4  -4.407  -0.831   2.302
   37    HB3  LEU   4           HB1      LEU   4  -3.293   0.485   2.574
   38    HG   LEU   4           HG       LEU   4  -5.193   0.577   0.231
   39   HD11  LEU   4          HD11      LEU   4  -6.810   0.323   1.818
   40   HD12  LEU   4          HD12      LEU   4  -6.503   2.052   1.982
   41   HD13  LEU   4          HD13      LEU   4  -5.778   0.914   3.120
   42   HD21  LEU   4          HD21      LEU   4  -4.658   3.009   1.705
   43   HD22  LEU   4          HD22      LEU   4  -4.397   2.657  -0.005
   44   HD23  LEU   4          HD23      LEU   4  -3.170   2.235   1.180
   45    H    HIS   5           HN       HIS   5  -0.864   0.501   1.918
   46    HA   HIS   5           HA       HIS   5  -0.443   2.562  -0.001
   47    HB2  HIS   5           HB2      HIS   5   0.573   1.821   2.625
   48    HB3  HIS   5           HB1      HIS   5   1.774   2.587   1.595
   49    HD1  HIS   5           HD1      HIS   5   1.004   4.983   0.598
   50    HD2  HIS   5           HD2      HIS   5  -1.172   3.535   3.823
   51    HE1  HIS   5           HE1      HIS   5  -0.240   6.964   1.504
   52    HE2  HIS   5           HE2      HIS   5  -1.667   6.027   3.377
   53    H    MK8   6           H        MK8   6   1.766  -0.168   1.026
   54    HB   MK8   6          HB11      MK8   6   4.228  -1.290   0.920
   55    HBA  MK8   6          HB12      MK8   6   4.288  -2.271  -0.529
   56    HD   MK8   6          HD11      MK8   6   4.179  -3.150   2.175
   57    HDA  MK8   6          HD12      MK8   6   4.064  -4.315   0.881
   58    HE   MK8   6           HE1      MK8   6   2.446  -5.671   2.058
   59    HG   MK8   6          HG11      MK8   6   2.147  -3.245  -0.028
   60    HGA  MK8   6          HG12      MK8   6   1.976  -2.210   1.396
   61    HB1  MK8   6          HB21      MK8   6   4.684   0.663   0.008
   62   HB1A  MK8   6          HB22      MK8   6   3.827   1.331  -1.382
   63   HB1B  MK8   6          HB23      MK8   6   4.914  -0.039  -1.596
   64    H    LEU   7           HN       LEU   7   0.589  -0.598  -1.440
   65    HA   LEU   7           HA       LEU   7   0.914  -2.207  -3.862
   66    HB2  LEU   7           HB2      LEU   7  -0.926  -2.613  -2.152
   67    HB3  LEU   7           HB1      LEU   7  -1.654  -1.119  -2.695
   68    HG   LEU   7           HG       LEU   7  -1.611  -2.258  -5.052
   69   HD11  LEU   7          HD11      LEU   7  -1.967  -4.794  -3.517
   70   HD12  LEU   7          HD12      LEU   7  -0.340  -4.257  -3.931
   71   HD13  LEU   7          HD13      LEU   7  -1.518  -4.547  -5.209
   72   HD21  LEU   7          HD21      LEU   7  -3.527  -2.775  -2.816
   73   HD22  LEU   7          HD22      LEU   7  -3.826  -3.388  -4.446
   74   HD23  LEU   7          HD23      LEU   7  -3.661  -1.658  -4.172
   75    H    LEU   8           HN       LEU   8  -0.179   1.018  -2.813
   76    HA   LEU   8           HA       LEU   8  -0.926   1.982  -5.384
   77    HB2  LEU   8           HB2      LEU   8  -0.755   3.047  -2.606
   78    HB3  LEU   8           HB1      LEU   8  -0.711   4.212  -3.892
   79    HG   LEU   8           HG       LEU   8  -2.894   3.996  -2.838
   80   HD11  LEU   8          HD11      LEU   8  -3.936   4.621  -4.681
   81   HD12  LEU   8          HD12      LEU   8  -3.674   3.069  -5.475
   82   HD13  LEU   8          HD13      LEU   8  -2.403   4.296  -5.486
   83   HD21  LEU   8          HD21      LEU   8  -3.771   2.060  -2.252
   84   HD22  LEU   8          HD22      LEU   8  -2.678   1.161  -3.301
   85   HD23  LEU   8          HD23      LEU   8  -4.181   1.819  -3.950
   86    H    GLN   9           HN       GLN   9   1.873   2.482  -3.245
   87    HA   GLN   9           HA       GLN   9   3.169   4.433  -4.901
   88    HB2  GLN   9           HB2      GLN   9   4.238   2.772  -2.627
   89    HB3  GLN   9           HB1      GLN   9   5.109   4.086  -3.405
   90    HG2  GLN   9           HG2      GLN   9   2.870   5.393  -2.793
   91    HG3  GLN   9           HG1      GLN   9   2.804   4.146  -1.551
   92   HE21  GLN   9          HE21      GLN   9   3.485   4.976   0.290
   93   HE22  GLN   9          HE22      GLN   9   4.890   5.941   0.506
   94    H    ASP  10           HN       ASP  10   3.237   0.949  -4.655
   95    HA   ASP  10           HA       ASP  10   5.613   0.480  -6.169
   96    HB2  ASP  10           HB2      ASP  10   4.541  -1.122  -4.544
   97    HB3  ASP  10           HB1      ASP  10   3.276  -1.389  -5.727
   98    H    SER  11           HN       SER  11   2.144   0.275  -6.830
   99    HA   SER  11           HA       SER  11   2.141  -0.415  -9.532
  100    HB2  SER  11           HB2      SER  11   0.140   1.188  -7.923
  101    HB3  SER  11           HB1      SER  11  -0.170   0.594  -9.542
  102    HG   SER  11           HG       SER  11  -0.947  -0.883  -8.053
  103    HN1  NH2  12           HN1      NH2  12   2.672   2.654  -8.038
  104    HN2  NH2  12           HN2      NH2  12   2.853   3.585  -9.506
  Start of MODEL    5
    1    H1   ACE   0           H1       ACE   0  -1.370  -4.154   8.631
    2    H2   ACE   0           H2       ACE   0  -2.952  -4.119   9.412
    3    H3   ACE   0           H3       ACE   0  -1.805  -2.809   9.681
    4    H    HIS   1           HN       HIS   1  -1.777  -1.094   8.329
    5    HA   HIS   1           HA       HIS   1  -3.731  -1.015   6.133
    6    HB2  HIS   1           HB2      HIS   1  -3.657   0.655   8.160
    7    HB3  HIS   1           HB1      HIS   1  -2.347   1.393   7.269
    8    HD1  HIS   1           HD1      HIS   1  -6.036   0.588   6.788
    9    HD2  HIS   1           HD2      HIS   1  -3.108   3.197   5.431
   10    HE1  HIS   1           HE1      HIS   1  -7.251   2.292   5.393
   11    HE2  HIS   1           HE2      HIS   1  -5.453   3.910   4.643
   12    H    MK8   2           H        MK8   2  -0.289  -0.669   6.878
   13    HB   MK8   2          HB11      MK8   2   2.058  -0.145   6.748
   14    HBA  MK8   2          HB12      MK8   2   2.877  -0.183   5.211
   15    HD   MK8   2          HD11      MK8   2   4.143  -2.537   4.815
   16    HDA  MK8   2          HD12      MK8   2   2.743  -2.081   3.897
   17    HE   MK8   2           HE1      MK8   2   2.538  -4.819   5.171
   18    HG   MK8   2          HG11      MK8   2   1.554  -2.666   6.222
   19    HGA  MK8   2          HG12      MK8   2   3.139  -2.171   6.802
   20    HB1  MK8   2          HB21      MK8   2   0.019   1.649   4.223
   21   HB1A  MK8   2          HB22      MK8   2   1.769   1.495   4.272
   22   HB1B  MK8   2          HB23      MK8   2   0.878   1.801   5.762
   23    H    ILE   3           HN       ILE   3  -0.419  -2.498   4.721
   24    HA   ILE   3           HA       ILE   3   0.571  -3.624   2.457
   25    HB   ILE   3           HB       ILE   3  -2.298  -4.176   2.724
   26   HG12  ILE   3          HG12      ILE   3  -2.022  -3.949   5.109
   27   HG13  ILE   3          HG11      ILE   3  -2.111  -5.643   4.728
   28   HG21  ILE   3          HG21      ILE   3  -1.702  -6.394   2.313
   29   HG22  ILE   3          HG22      ILE   3  -0.022  -6.106   2.769
   30   HG23  ILE   3          HG23      ILE   3  -0.675  -5.380   1.295
   31   HD11  ILE   3          HD11      ILE   3  -0.550  -5.224   6.545
   32   HD12  ILE   3          HD12      ILE   3   0.402  -4.165   5.510
   33   HD13  ILE   3          HD13      ILE   3   0.288  -5.885   5.144
   34    H    LEU   4           HN       LEU   4  -2.597  -1.941   2.514
   35    HA   LEU   4           HA       LEU   4  -3.135  -2.035  -0.216
   36    HB2  LEU   4           HB2      LEU   4  -4.763  -0.227   0.160
   37    HB3  LEU   4           HB1      LEU   4  -4.876  -1.494   1.357
   38    HG   LEU   4           HG       LEU   4  -3.486   0.108   2.848
   39   HD11  LEU   4          HD11      LEU   4  -2.817   1.902   1.629
   40   HD12  LEU   4          HD12      LEU   4  -4.369   2.516   2.197
   41   HD13  LEU   4          HD13      LEU   4  -4.222   1.846   0.572
   42   HD21  LEU   4          HD21      LEU   4  -5.810   1.442   3.070
   43   HD22  LEU   4          HD22      LEU   4  -5.526  -0.170   3.721
   44   HD23  LEU   4          HD23      LEU   4  -6.323   0.021   2.160
   45    H    HIS   5           HN       HIS   5  -1.187   0.148   1.654
   46    HA   HIS   5           HA       HIS   5  -0.751   2.189  -0.273
   47    HB2  HIS   5           HB2      HIS   5   0.051   1.558   2.424
   48    HB3  HIS   5           HB1      HIS   5   1.395   2.199   1.499
   49    HD1  HIS   5           HD1      HIS   5   0.759   4.569   0.208
   50    HD2  HIS   5           HD2      HIS   5  -1.571   3.428   3.460
   51    HE1  HIS   5           HE1      HIS   5  -0.388   6.654   0.985
   52    HE2  HIS   5           HE2      HIS   5  -1.880   5.922   2.877
   53    H    MK8   6           H        MK8   6   1.025  -0.781   0.671
   54    HB   MK8   6          HB11      MK8   6   3.732  -2.870  -0.524
   55    HBA  MK8   6          HB12      MK8   6   2.014  -3.161  -0.646
   56    HD   MK8   6          HD11      MK8   6   4.345  -3.985   1.689
   57    HDA  MK8   6          HD12      MK8   6   2.973  -4.784   0.968
   58    HE   MK8   6           HE1      MK8   6   2.674  -5.800   3.066
   59    HG   MK8   6          HG11      MK8   6   1.640  -2.689   1.629
   60    HGA  MK8   6          HG12      MK8   6   3.228  -1.941   1.825
   61    HB1  MK8   6          HB21      MK8   6   4.607  -0.633  -1.349
   62   HB1A  MK8   6          HB22      MK8   6   4.288  -0.470   0.376
   63   HB1B  MK8   6          HB23      MK8   6   3.719   0.767  -0.744
   64    H    LEU   7           HN       LEU   7   0.219  -1.181  -1.788
   65    HA   LEU   7           HA       LEU   7   0.812  -2.226  -4.406
   66    HB2  LEU   7           HB2      LEU   7  -1.197  -2.811  -2.956
   67    HB3  LEU   7           HB1      LEU   7  -1.851  -1.246  -3.384
   68    HG   LEU   7           HG       LEU   7  -1.537  -2.101  -5.841
   69   HD11  LEU   7          HD11      LEU   7  -0.432  -4.238  -4.827
   70   HD12  LEU   7          HD12      LEU   7  -1.512  -4.375  -6.215
   71   HD13  LEU   7          HD13      LEU   7  -2.104  -4.750  -4.596
   72   HD21  LEU   7          HD21      LEU   7  -3.786  -2.531  -5.904
   73   HD22  LEU   7          HD22      LEU   7  -3.648  -1.653  -4.380
   74   HD23  LEU   7          HD23      LEU   7  -3.774  -3.414  -4.377
   75    H    LEU   8           HN       LEU   8  -0.381   0.860  -3.070
   76    HA   LEU   8           HA       LEU   8  -0.861   2.138  -5.564
   77    HB2  LEU   8           HB2      LEU   8  -0.538   3.462  -2.865
   78    HB3  LEU   8           HB1      LEU   8  -1.318   4.136  -4.283
   79    HG   LEU   8           HG       LEU   8  -2.394   1.666  -2.925
   80   HD11  LEU   8          HD11      LEU   8  -3.873   3.099  -1.640
   81   HD12  LEU   8          HD12      LEU   8  -3.043   4.525  -2.253
   82   HD13  LEU   8          HD13      LEU   8  -2.185   3.382  -1.211
   83   HD21  LEU   8          HD21      LEU   8  -4.359   2.037  -4.079
   84   HD22  LEU   8          HD22      LEU   8  -3.180   2.614  -5.257
   85   HD23  LEU   8          HD23      LEU   8  -4.057   3.768  -4.254
   86    H    GLN   9           HN       GLN   9   1.759   2.073  -3.257
   87    HA   GLN   9           HA       GLN   9   3.307   4.193  -4.339
   88    HB2  GLN   9           HB2      GLN   9   4.057   1.966  -2.432
   89    HB3  GLN   9           HB1      GLN   9   5.069   3.357  -2.798
   90    HG2  GLN   9           HG2      GLN   9   3.370   4.854  -1.879
   91    HG3  GLN   9           HG1      GLN   9   2.339   3.460  -1.543
   92   HE21  GLN   9          HE21      GLN   9   4.422   5.574  -0.173
   93   HE22  GLN   9          HE22      GLN   9   4.931   4.646   1.187
   94    H    ASP  10           HN       ASP  10   3.323   0.655  -4.660
   95    HA   ASP  10           HA       ASP  10   5.722   0.386  -6.171
   96    HB2  ASP  10           HB2      ASP  10   4.608  -1.438  -4.852
   97    HB3  ASP  10           HB1      ASP  10   3.356  -1.489  -6.088
   98    H    SER  11           HN       SER  11   2.283   0.599  -6.939
   99    HA   SER  11           HA       SER  11   2.359   0.214  -9.722
  100    HB2  SER  11           HB2      SER  11   0.372   1.682  -7.964
  101    HB3  SER  11           HB1      SER  11   0.124   1.390  -9.683
  102    HG   SER  11           HG       SER  11  -0.377  -0.584  -9.246
  103    HN1  NH2  12           HN1      NH2  12   2.878   3.038  -7.769
  104    HN2  NH2  12           HN2      NH2  12   3.255   4.115  -9.040
  Start of MODEL    6
    1    H1   ACE   0           H1       ACE   0  -1.516  -3.032   8.990
    2    H2   ACE   0           H2       ACE   0  -3.060  -3.880   9.033
    3    H3   ACE   0           H3       ACE   0  -2.958  -2.206   9.580
    4    H    HIS   1           HN       HIS   1  -2.706  -0.521   8.088
    5    HA   HIS   1           HA       HIS   1  -3.828  -1.022   5.467
    6    HB2  HIS   1           HB2      HIS   1  -3.994   1.449   5.276
    7    HB3  HIS   1           HB1      HIS   1  -4.839   0.785   6.667
    8    HD1  HIS   1           HD1      HIS   1  -3.323   1.070   9.017
    9    HD2  HIS   1           HD2      HIS   1  -2.504   3.552   5.794
   10    HE1  HIS   1           HE1      HIS   1  -2.064   3.020   9.974
   11    HE2  HIS   1           HE2      HIS   1  -1.596   4.534   8.006
   12    H    MK8   2           H        MK8   2  -0.798  -1.091   6.691
   13    HB   MK8   2          HB11      MK8   2   1.017  -2.347   6.476
   14    HBA  MK8   2          HB12      MK8   2   1.755  -0.868   7.004
   15    HD   MK8   2          HD11      MK8   2   2.073  -3.102   4.113
   16    HDA  MK8   2          HD12      MK8   2   2.370  -4.001   5.570
   17    HE   MK8   2           HE1      MK8   2   4.390  -4.844   4.784
   18    HG   MK8   2          HG11      MK8   2   3.578  -2.170   6.512
   19    HGA  MK8   2          HG12      MK8   2   3.404  -1.247   5.027
   20    HB1  MK8   2          HB21      MK8   2   0.463   1.417   4.624
   21   HB1A  MK8   2          HB22      MK8   2   2.120   0.826   4.683
   22   HB1B  MK8   2          HB23      MK8   2   1.243   1.129   6.180
   23    H    ILE   3           HN       ILE   3  -0.070  -3.049   4.601
   24    HA   ILE   3           HA       ILE   3   0.999  -3.681   2.163
   25    HB   ILE   3           HB       ILE   3  -1.725  -4.854   2.832
   26   HG12  ILE   3          HG12      ILE   3  -0.340  -6.674   4.115
   27   HG13  ILE   3          HG11      ILE   3   0.887  -5.429   4.261
   28   HG21  ILE   3          HG21      ILE   3   0.581  -6.535   2.010
   29   HG22  ILE   3          HG22      ILE   3  -0.005  -5.383   0.810
   30   HG23  ILE   3          HG23      ILE   3  -1.106  -6.583   1.483
   31   HD11  ILE   3          HD11      ILE   3  -1.773  -5.630   5.564
   32   HD12  ILE   3          HD12      ILE   3  -1.079  -4.031   5.261
   33   HD13  ILE   3          HD13      ILE   3  -0.203  -5.197   6.242
   34    H    LEU   4           HN       LEU   4  -1.993  -1.972   2.843
   35    HA   LEU   4           HA       LEU   4  -3.236  -1.897   0.325
   36    HB2  LEU   4           HB2      LEU   4  -4.311  -1.300   2.488
   37    HB3  LEU   4           HB1      LEU   4  -3.282   0.107   2.615
   38    HG   LEU   4           HG       LEU   4  -5.204  -0.165   0.316
   39   HD11  LEU   4          HD11      LEU   4  -6.926  -0.107   1.710
   40   HD12  LEU   4          HD12      LEU   4  -6.352   1.459   2.285
   41   HD13  LEU   4          HD13      LEU   4  -5.865  -0.022   3.112
   42   HD21  LEU   4          HD21      LEU   4  -5.222   2.362   0.725
   43   HD22  LEU   4          HD22      LEU   4  -3.763   1.664   0.027
   44   HD23  LEU   4          HD23      LEU   4  -3.802   2.096   1.733
   45    H    HIS   5           HN       HIS   5  -0.964   0.336   1.906
   46    HA   HIS   5           HA       HIS   5  -0.704   2.221  -0.190
   47    HB2  HIS   5           HB2      HIS   5   0.316   1.787   2.473
   48    HB3  HIS   5           HB1      HIS   5   1.564   2.423   1.418
   49    HD1  HIS   5           HD1      HIS   5   0.865   4.696   0.109
   50    HD2  HIS   5           HD2      HIS   5  -1.454   3.644   3.413
   51    HE1  HIS   5           HE1      HIS   5  -0.330   6.798   0.800
   52    HE2  HIS   5           HE2      HIS   5  -1.759   6.124   2.768
   53    H    MK8   6           H        MK8   6   1.301  -0.546   0.822
   54    HB   MK8   6          HB11      MK8   6   3.983  -2.629  -0.418
   55    HBA  MK8   6          HB12      MK8   6   2.283  -2.995  -0.480
   56    HD   MK8   6          HD11      MK8   6   4.564  -1.587   2.565
   57    HDA  MK8   6          HD12      MK8   6   5.054  -2.619   1.242
   58    HE   MK8   6           HE1      MK8   6   5.485  -4.325   2.803
   59    HG   MK8   6          HG11      MK8   6   2.396  -3.293   1.722
   60    HGA  MK8   6          HG12      MK8   6   2.477  -1.531   1.846
   61    HB1  MK8   6          HB21      MK8   6   4.264   0.245  -1.704
   62   HB1A  MK8   6          HB22      MK8   6   4.811  -0.654  -0.293
   63   HB1B  MK8   6          HB23      MK8   6   3.857   0.817  -0.081
   64    H    LEU   7           HN       LEU   7   0.317  -0.988  -1.635
   65    HA   LEU   7           HA       LEU   7   0.786  -2.191  -4.224
   66    HB2  LEU   7           HB2      LEU   7  -1.197  -2.673  -2.682
   67    HB3  LEU   7           HB1      LEU   7  -1.828  -1.117  -3.176
   68    HG   LEU   7           HG       LEU   7  -1.692  -2.061  -5.577
   69   HD11  LEU   7          HD11      LEU   7  -2.042  -4.724  -4.269
   70   HD12  LEU   7          HD12      LEU   7  -0.415  -4.158  -4.652
   71   HD13  LEU   7          HD13      LEU   7  -1.618  -4.345  -5.934
   72   HD21  LEU   7          HD21      LEU   7  -3.692  -2.906  -3.506
   73   HD22  LEU   7          HD22      LEU   7  -3.909  -3.222  -5.226
   74   HD23  LEU   7          HD23      LEU   7  -3.794  -1.565  -4.645
   75    H    LEU   8           HN       LEU   8  -0.292   0.956  -2.966
   76    HA   LEU   8           HA       LEU   8  -0.858   2.180  -5.486
   77    HB2  LEU   8           HB2      LEU   8  -0.429   3.543  -2.834
   78    HB3  LEU   8           HB1      LEU   8  -1.273   4.190  -4.214
   79    HG   LEU   8           HG       LEU   8  -2.269   1.790  -2.640
   80   HD11  LEU   8          HD11      LEU   8  -2.549   4.719  -2.156
   81   HD12  LEU   8          HD12      LEU   8  -2.344   3.397  -1.007
   82   HD13  LEU   8          HD13      LEU   8  -3.902   3.656  -1.783
   83   HD21  LEU   8          HD21      LEU   8  -4.515   2.619  -3.547
   84   HD22  LEU   8          HD22      LEU   8  -3.425   1.825  -4.681
   85   HD23  LEU   8          HD23      LEU   8  -3.571   3.579  -4.688
   86    H    GLN   9           HN       GLN   9   1.863   2.175  -3.241
   87    HA   GLN   9           HA       GLN   9   3.357   4.273  -4.464
   88    HB2  GLN   9           HB2      GLN   9   4.220   2.125  -2.498
   89    HB3  GLN   9           HB1      GLN   9   5.211   3.505  -2.969
   90    HG2  GLN   9           HG2      GLN   9   3.567   5.018  -2.021
   91    HG3  GLN   9           HG1      GLN   9   2.541   3.663  -1.585
   92   HE21  GLN   9          HE21      GLN   9   4.551   5.840  -0.328
   93   HE22  GLN   9          HE22      GLN   9   5.227   4.967   0.991
   94    H    ASP  10           HN       ASP  10   3.334   0.750  -4.642
   95    HA   ASP  10           HA       ASP  10   5.657   0.393  -6.243
   96    HB2  ASP  10           HB2      ASP  10   4.634  -1.404  -4.835
   97    HB3  ASP  10           HB1      ASP  10   3.312  -1.502  -5.983
   98    H    SER  11           HN       SER  11   2.173   0.482  -6.931
   99    HA   SER  11           HA       SER  11   2.202   0.066  -9.708
  100    HB2  SER  11           HB2      SER  11   0.177   1.460  -7.920
  101    HB3  SER  11           HB1      SER  11  -0.098   1.068  -9.613
  102    HG   SER  11           HG       SER  11  -0.902  -0.621  -8.513
  103    HN1  NH2  12           HN1      NH2  12   2.596   2.960  -7.758
  104    HN2  NH2  12           HN2      NH2  12   2.892   4.043  -9.059
  Start of MODEL    7
    1    H1   ACE   0           H1       ACE   0  -1.634  -3.252   8.975
    2    H2   ACE   0           H2       ACE   0  -2.558  -4.676   8.481
    3    H3   ACE   0           H3       ACE   0  -3.304  -3.453   9.508
    4    H    HIS   1           HN       HIS   1  -2.170  -1.213   8.121
    5    HA   HIS   1           HA       HIS   1  -3.890  -1.129   5.719
    6    HB2  HIS   1           HB2      HIS   1  -4.097   0.508   7.759
    7    HB3  HIS   1           HB1      HIS   1  -2.715   1.307   7.023
    8    HD1  HIS   1           HD1      HIS   1  -6.303   0.405   6.244
    9    HD2  HIS   1           HD2      HIS   1  -3.311   2.954   4.953
   10    HE1  HIS   1           HE1      HIS   1  -7.411   1.964   4.601
   11    HE2  HIS   1           HE2      HIS   1  -5.583   3.525   3.885
   12    H    MK8   2           H        MK8   2  -0.559  -0.775   6.833
   13    HB   MK8   2          HB11      MK8   2   1.681  -0.446   7.032
   14    HBA  MK8   2          HB12      MK8   2   2.738  -0.126   5.690
   15    HD   MK8   2          HD11      MK8   2   4.155  -2.091   4.812
   16    HDA  MK8   2          HD12      MK8   2   2.657  -2.139   3.933
   17    HE   MK8   2           HE1      MK8   2   3.539  -4.700   5.280
   18    HG   MK8   2          HG11      MK8   2   1.584  -2.854   6.164
   19    HGA  MK8   2          HG12      MK8   2   3.083  -2.298   6.891
   20    HB1  MK8   2          HB21      MK8   2   0.486   1.695   5.940
   21   HB1A  MK8   2          HB22      MK8   2   0.165   1.597   4.207
   22   HB1B  MK8   2          HB23      MK8   2   1.819   1.488   4.808
   23    H    ILE   3           HN       ILE   3  -0.223  -2.641   4.638
   24    HA   ILE   3           HA       ILE   3   0.941  -3.457   2.270
   25    HB   ILE   3           HB       ILE   3  -1.861  -4.434   2.850
   26   HG12  ILE   3          HG12      ILE   3  -0.712  -6.249   4.303
   27   HG13  ILE   3          HG11      ILE   3   0.578  -5.081   4.502
   28   HG21  ILE   3          HG21      ILE   3  -0.097  -6.567   2.387
   29   HG22  ILE   3          HG22      ILE   3   0.388  -5.295   1.268
   30   HG23  ILE   3          HG23      ILE   3  -1.274  -5.890   1.258
   31   HD11  ILE   3          HD11      ILE   3  -0.708  -4.780   6.383
   32   HD12  ILE   3          HD12      ILE   3  -2.223  -4.966   5.504
   33   HD13  ILE   3          HD13      ILE   3  -1.262  -3.499   5.313
   34    H    LEU   4           HN       LEU   4  -2.219  -1.939   2.761
   35    HA   LEU   4           HA       LEU   4  -3.300  -1.811   0.200
   36    HB2  LEU   4           HB2      LEU   4  -4.366  -1.259   2.368
   37    HB3  LEU   4           HB1      LEU   4  -3.431   0.213   2.433
   38    HG   LEU   4           HG       LEU   4  -5.352  -0.238   0.163
   39   HD11  LEU   4          HD11      LEU   4  -5.951   0.663   2.963
   40   HD12  LEU   4          HD12      LEU   4  -6.679  -0.686   2.082
   41   HD13  LEU   4          HD13      LEU   4  -7.007   0.976   1.589
   42   HD21  LEU   4          HD21      LEU   4  -5.453   2.194   0.196
   43   HD22  LEU   4          HD22      LEU   4  -3.769   1.673   0.079
   44   HD23  LEU   4          HD23      LEU   4  -4.413   2.239   1.624
   45    H    HIS   5           HN       HIS   5  -0.938   0.165   1.799
   46    HA   HIS   5           HA       HIS   5  -0.674   2.222  -0.171
   47    HB2  HIS   5           HB2      HIS   5   0.285   1.651   2.495
   48    HB3  HIS   5           HB1      HIS   5   1.521   2.372   1.473
   49    HD1  HIS   5           HD1      HIS   5   0.821   4.733   0.358
   50    HD2  HIS   5           HD2      HIS   5  -1.616   3.380   3.456
   51    HE1  HIS   5           HE1      HIS   5  -0.499   6.738   1.102
   52    HE2  HIS   5           HE2      HIS   5  -1.866   5.930   3.060
   53    H    MK8   6           H        MK8   6   1.240  -0.659   0.785
   54    HB   MK8   6          HB11      MK8   6   3.957  -2.683  -0.497
   55    HBA  MK8   6          HB12      MK8   6   2.245  -3.051  -0.485
   56    HD   MK8   6          HD11      MK8   6   4.195  -4.253   1.195
   57    HDA  MK8   6          HD12      MK8   6   2.493  -4.524   1.294
   58    HE   MK8   6           HE1      MK8   6   3.618  -5.681   3.202
   59    HG   MK8   6          HG11      MK8   6   2.086  -2.219   1.847
   60    HGA  MK8   6          HG12      MK8   6   3.824  -1.896   1.825
   61    HB1  MK8   6          HB21      MK8   6   4.276   0.101   0.314
   62   HB1A  MK8   6          HB22      MK8   6   3.862   0.802  -1.256
   63   HB1B  MK8   6          HB23      MK8   6   4.807  -0.679  -1.176
   64    H    LEU   7           HN       LEU   7   0.313  -1.008  -1.615
   65    HA   LEU   7           HA       LEU   7   0.766  -2.200  -4.217
   66    HB2  LEU   7           HB2      LEU   7  -1.210  -2.737  -2.669
   67    HB3  LEU   7           HB1      LEU   7  -1.843  -1.169  -3.109
   68    HG   LEU   7           HG       LEU   7  -1.683  -2.070  -5.561
   69   HD11  LEU   7          HD11      LEU   7  -0.887  -4.159  -5.744
   70   HD12  LEU   7          HD12      LEU   7  -2.394  -4.706  -5.008
   71   HD13  LEU   7          HD13      LEU   7  -0.980  -4.417  -4.001
   72   HD21  LEU   7          HD21      LEU   7  -3.777  -3.251  -3.782
   73   HD22  LEU   7          HD22      LEU   7  -3.917  -2.743  -5.468
   74   HD23  LEU   7          HD23      LEU   7  -3.727  -1.538  -4.199
   75    H    LEU   8           HN       LEU   8  -0.211   0.912  -2.906
   76    HA   LEU   8           HA       LEU   8  -0.863   2.169  -5.386
   77    HB2  LEU   8           HB2      LEU   8  -0.277   3.523  -2.756
   78    HB3  LEU   8           HB1      LEU   8  -1.192   4.181  -4.097
   79    HG   LEU   8           HG       LEU   8  -2.127   1.799  -2.473
   80   HD11  LEU   8          HD11      LEU   8  -2.357   4.733  -1.997
   81   HD12  LEU   8          HD12      LEU   8  -2.037   3.423  -0.852
   82   HD13  LEU   8          HD13      LEU   8  -3.661   3.651  -1.507
   83   HD21  LEU   8          HD21      LEU   8  -3.753   3.741  -4.110
   84   HD22  LEU   8          HD22      LEU   8  -4.321   2.278  -3.313
   85   HD23  LEU   8          HD23      LEU   8  -3.234   2.167  -4.701
   86    H    GLN   9           HN       GLN   9   1.939   2.273  -3.215
   87    HA   GLN   9           HA       GLN   9   3.347   4.304  -4.622
   88    HB2  GLN   9           HB2      GLN   9   4.264   2.356  -2.511
   89    HB3  GLN   9           HB1      GLN   9   5.281   3.632  -3.166
   90    HG2  GLN   9           HG2      GLN   9   3.202   5.117  -2.454
   91    HG3  GLN   9           HG1      GLN   9   2.957   3.792  -1.317
   92   HE21  GLN   9          HE21      GLN   9   3.664   4.451   0.598
   93   HE22  GLN   9          HE22      GLN   9   5.174   5.234   0.899
   94    H    ASP  10           HN       ASP  10   3.288   0.800  -4.681
   95    HA   ASP  10           HA       ASP  10   5.625   0.324  -6.255
   96    HB2  ASP  10           HB2      ASP  10   4.479  -1.388  -4.793
   97    HB3  ASP  10           HB1      ASP  10   3.197  -1.443  -5.991
   98    H    SER  11           HN       SER  11   2.184   0.573  -6.929
   99    HA   SER  11           HA       SER  11   2.147   0.019  -9.690
  100    HB2  SER  11           HB2      SER  11   0.280   1.690  -7.994
  101    HB3  SER  11           HB1      SER  11  -0.021   1.281  -9.677
  102    HG   SER  11           HG       SER  11  -0.411  -0.738  -9.144
  103    HN1  NH2  12           HN1      NH2  12   2.815   2.999  -7.974
  104    HN2  NH2  12           HN2      NH2  12   3.190   3.953  -9.359
  Start of MODEL    8
    1    H1   ACE   0           H1       ACE   0  -2.208  -3.753   8.060
    2    H2   ACE   0           H2       ACE   0  -3.851  -4.364   7.821
    3    H3   ACE   0           H3       ACE   0  -3.577  -2.921   8.792
    4    H    HIS   1           HN       HIS   1  -2.882  -0.961   7.792
    5    HA   HIS   1           HA       HIS   1  -3.961  -0.561   5.117
    6    HB2  HIS   1           HB2      HIS   1  -4.231   0.981   7.246
    7    HB3  HIS   1           HB1      HIS   1  -2.669   1.611   6.745
    8    HD1  HIS   1           HD1      HIS   1  -6.184   1.185   5.359
    9    HD2  HIS   1           HD2      HIS   1  -2.797   3.548   4.859
   10    HE1  HIS   1           HE1      HIS   1  -6.848   2.960   3.702
   11    HE2  HIS   1           HE2      HIS   1  -4.780   4.390   3.424
   12    H    MK8   2           H        MK8   2  -0.904  -0.958   6.690
   13    HB   MK8   2          HB11      MK8   2   0.866  -2.320   6.596
   14    HBA  MK8   2          HB12      MK8   2   1.561  -0.847   7.221
   15    HD   MK8   2          HD11      MK8   2   2.171  -3.012   4.318
   16    HDA  MK8   2          HD12      MK8   2   2.376  -3.990   5.751
   17    HE   MK8   2           HE1      MK8   2   4.875  -4.098   5.301
   18    HG   MK8   2          HG11      MK8   2   3.414  -2.180   6.906
   19    HGA  MK8   2          HG12      MK8   2   3.427  -1.199   5.443
   20    HB1  MK8   2          HB21      MK8   2   2.232   0.829   5.629
   21   HB1A  MK8   2          HB22      MK8   2   0.635   1.413   6.097
   22   HB1B  MK8   2          HB23      MK8   2   1.082   1.319   4.391
   23    H    ILE   3           HN       ILE   3  -0.073  -2.932   4.645
   24    HA   ILE   3           HA       ILE   3   1.217  -3.515   2.276
   25    HB   ILE   3           HB       ILE   3  -1.237  -4.947   2.117
   26   HG12  ILE   3          HG12      ILE   3  -1.813  -4.695   4.434
   27   HG13  ILE   3          HG11      ILE   3  -1.202  -6.300   4.201
   28   HG21  ILE   3          HG21      ILE   3   1.342  -6.125   3.040
   29   HG22  ILE   3          HG22      ILE   3   1.118  -5.527   1.396
   30   HG23  ILE   3          HG23      ILE   3   0.097  -6.831   2.014
   31   HD11  ILE   3          HD11      ILE   3   0.944  -4.680   5.150
   32   HD12  ILE   3          HD12      ILE   3   0.167  -6.054   5.933
   33   HD13  ILE   3          HD13      ILE   3  -0.463  -4.426   6.183
   34    H    LEU   4           HN       LEU   4  -1.837  -1.931   2.829
   35    HA   LEU   4           HA       LEU   4  -2.972  -1.916   0.249
   36    HB2  LEU   4           HB2      LEU   4  -4.088  -1.341   2.405
   37    HB3  LEU   4           HB1      LEU   4  -3.196   0.160   2.439
   38    HG   LEU   4           HG       LEU   4  -5.035  -0.468   0.147
   39   HD11  LEU   4          HD11      LEU   4  -6.564  -0.774   1.829
   40   HD12  LEU   4          HD12      LEU   4  -6.664   0.971   1.593
   41   HD13  LEU   4          HD13      LEU   4  -5.734   0.315   2.945
   42   HD21  LEU   4          HD21      LEU   4  -5.063   2.234   1.098
   43   HD22  LEU   4          HD22      LEU   4  -4.539   1.617  -0.469
   44   HD23  LEU   4          HD23      LEU   4  -3.387   1.718   0.866
   45    H    HIS   5           HN       HIS   5  -0.834   0.310   1.979
   46    HA   HIS   5           HA       HIS   5  -0.513   2.305   0.007
   47    HB2  HIS   5           HB2      HIS   5   0.490   1.620   2.618
   48    HB3  HIS   5           HB1      HIS   5   1.758   2.328   1.620
   49    HD1  HIS   5           HD1      HIS   5   0.997   4.682   0.449
   50    HD2  HIS   5           HD2      HIS   5  -1.125   3.436   3.807
   51    HE1  HIS   5           HE1      HIS   5  -0.154   6.743   1.303
   52    HE2  HIS   5           HE2      HIS   5  -1.501   5.973   3.305
   53    H    MK8   6           H        MK8   6   1.565  -0.473   0.971
   54    HB   MK8   6          HB11      MK8   6   4.179  -2.556  -0.439
   55    HBA  MK8   6          HB12      MK8   6   2.474  -2.906  -0.298
   56    HD   MK8   6          HD11      MK8   6   4.071  -4.268   1.141
   57    HDA  MK8   6          HD12      MK8   6   2.645  -4.202   2.133
   58    HE   MK8   6           HE1      MK8   6   5.422  -4.480   3.054
   59    HG   MK8   6          HG11      MK8   6   2.453  -1.940   1.974
   60    HGA  MK8   6          HG12      MK8   6   4.194  -1.695   1.856
   61    HB1  MK8   6          HB21      MK8   6   4.173   0.744   0.088
   62   HB1A  MK8   6          HB22      MK8   6   4.189   0.584  -1.667
   63   HB1B  MK8   6          HB23      MK8   6   5.044  -0.596  -0.663
   64    H    LEU   7           HN       LEU   7   0.462  -0.966  -1.412
   65    HA   LEU   7           HA       LEU   7   0.793  -2.263  -3.993
   66    HB2  LEU   7           HB2      LEU   7  -1.165  -2.340  -2.085
   67    HB3  LEU   7           HB1      LEU   7  -1.854  -1.185  -3.183
   68    HG   LEU   7           HG       LEU   7  -2.836  -3.327  -3.545
   69   HD11  LEU   7          HD11      LEU   7  -2.109  -1.918  -5.625
   70   HD12  LEU   7          HD12      LEU   7  -2.859  -3.503  -5.801
   71   HD13  LEU   7          HD13      LEU   7  -1.110  -3.335  -5.959
   72   HD21  LEU   7          HD21      LEU   7  -1.682  -5.348  -4.129
   73   HD22  LEU   7          HD22      LEU   7  -1.096  -4.713  -2.592
   74   HD23  LEU   7          HD23      LEU   7  -0.126  -4.512  -4.046
   75    H    LEU   8           HN       LEU   8  -0.272   0.894  -2.769
   76    HA   LEU   8           HA       LEU   8  -0.970   2.033  -5.314
   77    HB2  LEU   8           HB2      LEU   8  -0.438   3.554  -2.762
   78    HB3  LEU   8           HB1      LEU   8  -1.393   4.080  -4.123
   79    HG   LEU   8           HG       LEU   8  -2.230   1.712  -2.439
   80   HD11  LEU   8          HD11      LEU   8  -3.780   3.505  -1.417
   81   HD12  LEU   8          HD12      LEU   8  -2.529   4.633  -1.942
   82   HD13  LEU   8          HD13      LEU   8  -2.132   3.335  -0.809
   83   HD21  LEU   8          HD21      LEU   8  -3.761   1.636  -4.079
   84   HD22  LEU   8          HD22      LEU   8  -3.415   3.275  -4.614
   85   HD23  LEU   8          HD23      LEU   8  -4.492   3.007  -3.240
   86    H    GLN   9           HN       GLN   9   1.839   2.176  -3.195
   87    HA   GLN   9           HA       GLN   9   3.276   4.230  -4.558
   88    HB2  GLN   9           HB2      GLN   9   4.237   2.134  -2.599
   89    HB3  GLN   9           HB1      GLN   9   5.159   3.544  -3.097
   90    HG2  GLN   9           HG2      GLN   9   2.492   3.713  -1.710
   91    HG3  GLN   9           HG1      GLN   9   4.031   3.699  -0.843
   92   HE21  GLN   9          HE21      GLN   9   4.685   5.622  -0.271
   93   HE22  GLN   9          HE22      GLN   9   4.418   7.101  -1.124
   94    H    ASP  10           HN       ASP  10   3.146   0.718  -4.686
   95    HA   ASP  10           HA       ASP  10   5.452   0.230  -6.296
   96    HB2  ASP  10           HB2      ASP  10   4.232  -1.475  -4.877
   97    HB3  ASP  10           HB1      ASP  10   2.991  -1.532  -6.118
   98    H    SER  11           HN       SER  11   1.992   0.602  -6.926
   99    HA   SER  11           HA       SER  11   1.951   0.125  -9.688
  100    HB2  SER  11           HB2      SER  11   0.090   1.774  -7.977
  101    HB3  SER  11           HB1      SER  11  -0.240   1.303  -9.633
  102    HG   SER  11           HG       SER  11  -0.082  -0.903  -8.929
  103    HN1  NH2  12           HN1      NH2  12   2.774   2.944  -7.836
  104    HN2  NH2  12           HN2      NH2  12   3.081   4.002  -9.190
  Start of MODEL    9
    1    H1   ACE   0           H1       ACE   0  -3.205  -2.814   8.874
    2    H2   ACE   0           H2       ACE   0  -2.138  -3.900   7.986
    3    H3   ACE   0           H3       ACE   0  -3.880  -4.174   7.972
    4    H    HIS   1           HN       HIS   1  -2.890  -0.879   7.856
    5    HA   HIS   1           HA       HIS   1  -3.940  -0.503   5.196
    6    HB2  HIS   1           HB2      HIS   1  -4.173   1.070   7.277
    7    HB3  HIS   1           HB1      HIS   1  -2.593   1.665   6.768
    8    HD1  HIS   1           HD1      HIS   1  -6.081   1.232   5.311
    9    HD2  HIS   1           HD2      HIS   1  -2.671   3.551   4.871
   10    HE1  HIS   1           HE1      HIS   1  -6.703   3.017   3.663
   11    HE2  HIS   1           HE2      HIS   1  -4.674   4.509   3.535
   12    H    MK8   2           H        MK8   2  -0.886  -0.926   6.701
   13    HB   MK8   2          HB11      MK8   2   0.853  -2.357   6.585
   14    HBA  MK8   2          HB12      MK8   2   1.602  -0.904   7.196
   15    HD   MK8   2          HD11      MK8   2   2.080  -3.122   4.295
   16    HDA  MK8   2          HD12      MK8   2   2.334  -4.096   5.716
   17    HE   MK8   2           HE1      MK8   2   4.794  -4.278   5.171
   18    HG   MK8   2          HG11      MK8   2   3.386  -2.317   6.879
   19    HGA  MK8   2          HG12      MK8   2   3.445  -1.320   5.431
   20    HB1  MK8   2          HB21      MK8   2   2.204   0.768   5.821
   21   HB1A  MK8   2          HB22      MK8   2   0.569   1.440   5.829
   22   HB1B  MK8   2          HB23      MK8   2   1.392   1.150   4.301
   23    H    ILE   3           HN       ILE   3  -0.102  -2.972   4.664
   24    HA   ILE   3           HA       ILE   3   1.119  -3.648   2.263
   25    HB   ILE   3           HB       ILE   3  -1.638  -4.760   2.890
   26   HG12  ILE   3          HG12      ILE   3  -0.346  -6.594   4.196
   27   HG13  ILE   3          HG11      ILE   3   0.927  -5.399   4.368
   28   HG21  ILE   3          HG21      ILE   3   0.669  -5.579   1.274
   29   HG22  ILE   3          HG22      ILE   3  -1.043  -5.945   1.075
   30   HG23  ILE   3          HG23      ILE   3  -0.070  -6.876   2.217
   31   HD11  ILE   3          HD11      ILE   3  -0.876  -5.779   6.226
   32   HD12  ILE   3          HD12      ILE   3  -1.832  -4.696   5.211
   33   HD13  ILE   3          HD13      ILE   3  -0.281  -4.153   5.857
   34    H    LEU   4           HN       LEU   4  -1.919  -1.967   2.871
   35    HA   LEU   4           HA       LEU   4  -3.069  -1.875   0.319
   36    HB2  LEU   4           HB2      LEU   4  -4.145  -1.304   2.500
   37    HB3  LEU   4           HB1      LEU   4  -3.220   0.177   2.519
   38    HG   LEU   4           HG       LEU   4  -5.119  -0.373   0.253
   39   HD11  LEU   4          HD11      LEU   4  -6.842   0.810   1.538
   40   HD12  LEU   4          HD12      LEU   4  -5.790   0.765   2.955
   41   HD13  LEU   4          HD13      LEU   4  -6.398  -0.736   2.268
   42   HD21  LEU   4          HD21      LEU   4  -4.891   2.325   1.374
   43   HD22  LEU   4          HD22      LEU   4  -4.744   1.780  -0.295
   44   HD23  LEU   4          HD23      LEU   4  -3.354   1.691   0.781
   45    H    HIS   5           HN       HIS   5  -0.829   0.265   1.987
   46    HA   HIS   5           HA       HIS   5  -0.540   2.261   0.001
   47    HB2  HIS   5           HB2      HIS   5   0.536   1.632   2.612
   48    HB3  HIS   5           HB1      HIS   5   1.762   2.319   1.560
   49    HD1  HIS   5           HD1      HIS   5   1.072   4.692   0.460
   50    HD2  HIS   5           HD2      HIS   5  -1.149   3.433   3.751
   51    HE1  HIS   5           HE1      HIS   5  -0.070   6.748   1.325
   52    HE2  HIS   5           HE2      HIS   5  -1.302   5.996   3.403
   53    H    MK8   6           H        MK8   6   1.501  -0.552   0.910
   54    HB   MK8   6          HB11      MK8   6   4.150  -2.593  -0.480
   55    HBA  MK8   6          HB12      MK8   6   2.450  -2.975  -0.419
   56    HD   MK8   6          HD11      MK8   6   3.815  -4.360   1.039
   57    HDA  MK8   6          HD12      MK8   6   2.444  -4.200   2.096
   58    HE   MK8   6           HE1      MK8   6   5.251  -4.618   2.903
   59    HG   MK8   6          HG11      MK8   6   2.358  -1.955   1.885
   60    HGA  MK8   6          HG12      MK8   6   4.119  -1.790   1.810
   61    HB1  MK8   6          HB21      MK8   6   3.878   1.014  -0.999
   62   HB1A  MK8   6          HB22      MK8   6   4.820  -0.394  -1.506
   63   HB1B  MK8   6          HB23      MK8   6   4.614  -0.041   0.211
   64    H    LEU   7           HN       LEU   7   0.437  -0.985  -1.505
   65    HA   LEU   7           HA       LEU   7   0.811  -2.222  -4.095
   66    HB2  LEU   7           HB2      LEU   7  -1.030  -2.792  -2.471
   67    HB3  LEU   7           HB1      LEU   7  -1.770  -1.251  -2.858
   68    HG   LEU   7           HG       LEU   7  -1.696  -2.159  -5.336
   69   HD11  LEU   7          HD11      LEU   7  -0.468  -4.295  -4.269
   70   HD12  LEU   7          HD12      LEU   7  -1.470  -4.374  -5.716
   71   HD13  LEU   7          HD13      LEU   7  -2.143  -4.824  -4.150
   72   HD21  LEU   7          HD21      LEU   7  -3.751  -3.598  -3.809
   73   HD22  LEU   7          HD22      LEU   7  -3.909  -2.434  -5.118
   74   HD23  LEU   7          HD23      LEU   7  -3.621  -1.871  -3.471
   75    H    LEU   8           HN       LEU   8  -0.296   0.913  -2.814
   76    HA   LEU   8           HA       LEU   8  -0.978   2.079  -5.349
   77    HB2  LEU   8           HB2      LEU   8  -0.464   3.589  -2.785
   78    HB3  LEU   8           HB1      LEU   8  -1.447   4.092  -4.139
   79    HG   LEU   8           HG       LEU   8  -2.239   1.730  -2.411
   80   HD11  LEU   8          HD11      LEU   8  -3.811   3.585  -1.422
   81   HD12  LEU   8          HD12      LEU   8  -2.496   4.650  -1.912
   82   HD13  LEU   8          HD13      LEU   8  -2.186   3.332  -0.782
   83   HD21  LEU   8          HD21      LEU   8  -3.411   1.967  -4.559
   84   HD22  LEU   8          HD22      LEU   8  -3.876   3.601  -4.105
   85   HD23  LEU   8          HD23      LEU   8  -4.491   2.225  -3.184
   86    H    GLN   9           HN       GLN   9   1.831   2.157  -3.209
   87    HA   GLN   9           HA       GLN   9   3.252   4.266  -4.520
   88    HB2  GLN   9           HB2      GLN   9   4.233   2.193  -2.555
   89    HB3  GLN   9           HB1      GLN   9   5.138   3.616  -3.048
   90    HG2  GLN   9           HG2      GLN   9   3.417   5.048  -2.051
   91    HG3  GLN   9           HG1      GLN   9   2.505   3.619  -1.575
   92   HE21  GLN   9          HE21      GLN   9   4.342   5.917  -0.318
   93   HE22  GLN   9          HE22      GLN   9   5.154   5.047   0.934
   94    H    ASP  10           HN       ASP  10   3.279   0.732  -4.664
   95    HA   ASP  10           HA       ASP  10   5.560   0.376  -6.333
   96    HB2  ASP  10           HB2      ASP  10   4.516  -1.356  -4.837
   97    HB3  ASP  10           HB1      ASP  10   3.218  -1.503  -6.006
   98    H    SER  11           HN       SER  11   2.078   0.529  -6.884
   99    HA   SER  11           HA       SER  11   2.049   0.048  -9.674
  100    HB2  SER  11           HB2      SER  11   0.086   1.508  -7.897
  101    HB3  SER  11           HB1      SER  11  -0.254   1.086  -9.568
  102    HG   SER  11           HG       SER  11  -0.614  -0.916  -8.977
  103    HN1  NH2  12           HN1      NH2  12   2.733   2.857  -7.804
  104    HN2  NH2  12           HN2      NH2  12   2.979   3.951  -9.165
  Start of MODEL   10
    1    H1   ACE   0           H1       ACE   0  -2.652  -3.437   8.972
    2    H2   ACE   0           H2       ACE   0  -2.449  -4.801   7.872
    3    H3   ACE   0           H3       ACE   0  -4.044  -4.420   8.522
    4    H    HIS   1           HN       HIS   1  -2.563  -1.512   7.992
    5    HA   HIS   1           HA       HIS   1  -3.947  -1.061   5.460
    6    HB2  HIS   1           HB2      HIS   1  -4.148   0.389   7.653
    7    HB3  HIS   1           HB1      HIS   1  -2.691   1.146   7.033
    8    HD1  HIS   1           HD1      HIS   1  -6.256   0.441   5.969
    9    HD2  HIS   1           HD2      HIS   1  -3.164   3.115   5.218
   10    HE1  HIS   1           HE1      HIS   1  -7.246   2.232   4.501
   11    HE2  HIS   1           HE2      HIS   1  -5.351   3.826   4.052
   12    H    MK8   2           H        MK8   2  -0.680  -1.039   6.840
   13    HB   MK8   2          HB11      MK8   2   1.836  -0.539   7.026
   14    HBA  MK8   2          HB12      MK8   2   2.738  -0.920   5.579
   15    HD   MK8   2          HD11      MK8   2   1.652  -3.252   4.460
   16    HDA  MK8   2          HD12      MK8   2   1.923  -4.515   5.615
   17    HE   MK8   2           HE1      MK8   2   4.387  -3.792   5.727
   18    HG   MK8   2          HG11      MK8   2   0.767  -2.843   6.749
   19    HGA  MK8   2          HG12      MK8   2   2.424  -2.749   7.297
   20    HB1  MK8   2          HB21      MK8   2   1.497   1.277   6.091
   21   HB1A  MK8   2          HB22      MK8   2  -0.034   1.537   5.256
   22   HB1B  MK8   2          HB23      MK8   2   1.448   1.280   4.332
   23    H    ILE   3           HN       ILE   3  -0.421  -2.725   4.519
   24    HA   ILE   3           HA       ILE   3   0.944  -3.408   2.177
   25    HB   ILE   3           HB       ILE   3  -1.879  -4.442   2.575
   26   HG12  ILE   3          HG12      ILE   3  -0.725  -6.360   3.915
   27   HG13  ILE   3          HG11      ILE   3   0.545  -5.194   4.214
   28   HG21  ILE   3          HG21      ILE   3  -0.610  -5.142   0.586
   29   HG22  ILE   3          HG22      ILE   3  -0.963  -6.497   1.652
   30   HG23  ILE   3          HG23      ILE   3   0.661  -5.802   1.623
   31   HD11  ILE   3          HD11      ILE   3  -1.278  -5.518   5.972
   32   HD12  ILE   3          HD12      ILE   3  -2.281  -4.546   4.898
   33   HD13  ILE   3          HD13      ILE   3  -0.787  -3.878   5.558
   34    H    LEU   4           HN       LEU   4  -2.130  -1.782   2.709
   35    HA   LEU   4           HA       LEU   4  -3.169  -1.503   0.142
   36    HB2  LEU   4           HB2      LEU   4  -4.269  -0.974   2.340
   37    HB3  LEU   4           HB1      LEU   4  -3.322   0.501   2.414
   38    HG   LEU   4           HG       LEU   4  -5.154   0.033   0.077
   39   HD11  LEU   4          HD11      LEU   4  -6.439  -0.442   2.157
   40   HD12  LEU   4          HD12      LEU   4  -6.984   1.005   1.300
   41   HD13  LEU   4          HD13      LEU   4  -5.978   1.158   2.745
   42   HD21  LEU   4          HD21      LEU   4  -3.535   1.950   0.199
   43   HD22  LEU   4          HD22      LEU   4  -4.436   2.527   1.601
   44   HD23  LEU   4          HD23      LEU   4  -5.230   2.423   0.023
   45    H    HIS   5           HN       HIS   5  -0.748   0.362   1.861
   46    HA   HIS   5           HA       HIS   5  -0.428   2.458  -0.065
   47    HB2  HIS   5           HB2      HIS   5   0.539   1.812   2.598
   48    HB3  HIS   5           HB1      HIS   5   1.785   2.555   1.599
   49    HD1  HIS   5           HD1      HIS   5   1.089   4.896   0.481
   50    HD2  HIS   5           HD2      HIS   5  -1.309   3.540   3.606
   51    HE1  HIS   5           HE1      HIS   5  -0.228   6.917   1.253
   52    HE2  HIS   5           HE2      HIS   5  -1.516   6.100   3.264
   53    H    MK8   6           H        MK8   6   1.655  -0.306   0.963
   54    HB   MK8   6          HB11      MK8   6   4.322  -2.362  -0.376
   55    HBA  MK8   6          HB12      MK8   6   2.636  -2.722  -0.059
   56    HD   MK8   6          HD11      MK8   6   3.858  -4.018   1.588
   57    HDA  MK8   6          HD12      MK8   6   2.464  -3.439   2.464
   58    HE   MK8   6           HE1      MK8   6   5.305  -3.611   3.595
   59    HG   MK8   6          HG11      MK8   6   2.948  -1.215   2.034
   60    HGA  MK8   6          HG12      MK8   6   4.660  -1.533   1.783
   61    HB1  MK8   6          HB21      MK8   6   4.536   0.225  -1.909
   62   HB1A  MK8   6          HB22      MK8   6   5.059  -0.118  -0.261
   63   HB1B  MK8   6          HB23      MK8   6   3.998   1.253  -0.578
   64    H    LEU   7           HN       LEU   7   0.522  -0.741  -1.456
   65    HA   LEU   7           HA       LEU   7   0.901  -2.193  -3.958
   66    HB2  LEU   7           HB2      LEU   7  -0.949  -2.671  -2.272
   67    HB3  LEU   7           HB1      LEU   7  -1.715  -1.186  -2.809
   68    HG   LEU   7           HG       LEU   7  -1.615  -2.280  -5.179
   69   HD11  LEU   7          HD11      LEU   7  -2.080  -4.910  -4.433
   70   HD12  LEU   7          HD12      LEU   7  -0.602  -4.456  -3.584
   71   HD13  LEU   7          HD13      LEU   7  -0.696  -4.288  -5.336
   72   HD21  LEU   7          HD21      LEU   7  -3.806  -2.811  -4.943
   73   HD22  LEU   7          HD22      LEU   7  -3.572  -1.926  -3.433
   74   HD23  LEU   7          HD23      LEU   7  -3.546  -3.692  -3.441
   75    H    LEU   8           HN       LEU   8  -0.220   0.990  -2.847
   76    HA   LEU   8           HA       LEU   8  -0.941   2.020  -5.417
   77    HB2  LEU   8           HB2      LEU   8  -0.435   3.628  -2.910
   78    HB3  LEU   8           HB1      LEU   8  -1.380   4.106  -4.303
   79    HG   LEU   8           HG       LEU   8  -2.216   1.802  -2.542
   80   HD11  LEU   8          HD11      LEU   8  -1.971   3.617  -1.052
   81   HD12  LEU   8          HD12      LEU   8  -3.692   3.471  -1.420
   82   HD13  LEU   8          HD13      LEU   8  -2.731   4.726  -2.187
   83   HD21  LEU   8          HD21      LEU   8  -4.491   2.540  -3.314
   84   HD22  LEU   8          HD22      LEU   8  -3.465   1.849  -4.573
   85   HD23  LEU   8          HD23      LEU   8  -3.681   3.597  -4.468
   86    H    GLN   9           HN       GLN   9   1.835   2.256  -3.266
   87    HA   GLN   9           HA       GLN   9   3.269   4.282  -4.690
   88    HB2  GLN   9           HB2      GLN   9   4.213   2.303  -2.608
   89    HB3  GLN   9           HB1      GLN   9   5.134   3.680  -3.181
   90    HG2  GLN   9           HG2      GLN   9   3.477   5.212  -2.262
   91    HG3  GLN   9           HG1      GLN   9   2.483   3.861  -1.736
   92   HE21  GLN   9          HE21      GLN   9   4.466   6.118  -0.613
   93   HE22  GLN   9          HE22      GLN   9   5.177   5.303   0.727
   94    H    ASP  10           HN       ASP  10   3.277   0.747  -4.662
   95    HA   ASP  10           HA       ASP  10   5.583   0.292  -6.265
   96    HB2  ASP  10           HB2      ASP  10   4.486  -1.403  -4.742
   97    HB3  ASP  10           HB1      ASP  10   3.181  -1.530  -5.917
   98    H    SER  11           HN       SER  11   2.092   0.406  -6.873
   99    HA   SER  11           HA       SER  11   2.044  -0.194  -9.592
  100    HB2  SER  11           HB2      SER  11   0.081   1.314  -7.857
  101    HB3  SER  11           HB1      SER  11  -0.233   0.843  -9.522
  102    HG   SER  11           HG       SER  11  -0.707  -0.605  -7.456
  103    HN1  NH2  12           HN1      NH2  12   2.705   2.765  -7.940
  104    HN2  NH2  12           HN2      NH2  12   2.870   3.746  -9.328