*HEADER NEUROPEPTIDE ACTIVATOR 23-JUL-09 SMS20086 *TITLE HELICAL AGONIST OF NOCICEPTIN (NOP) RECEPTOR *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: NOCICEPTIN AGONIST; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; *SOURCE 4 ORGANISM_TAXID: 32630; *SOURCE 5 OTHER_DETAILS: CHEMICAL SYNTHESIS *KEYWDS NOCICEPTIN, NEUROPEPTIDE AGONIST, AGONIST, HELICAL, SYNTHETIC *KEYWDS 2 PEPTIDE, NEUROPEPTIDE ACTIVATOR *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR T.A.HILL, D.P.FAIRLIE, H.N.HOANG ! FGGFTGKRKSDRKKANQD-NH2 NOE Assignment Table (from visual inspection) ! PHE1-GLY2-GLY3-PHE4-THR5-GLY6-LYS7-ARG8-LYS9-SER10-ASP11-ARG12-LYS13-LYS14-ALA15-ASN16-GLN17-ASP18 ! PHE 1 assi(resi 1 and name HA )(resi 2 and name HN ) 0.0 0.0 2.7 ! VW(3) ! GLY 2 assi(resi 2 and name HA )(resi 5 and name HN ) 0.0 0.0 6.0 !3,vw assi(resi 2 and name HA )(resi 5 and name HB ) 0.0 0.0 6.0 !1,vw ! GLY 3 assi(resi 3 and name HA1 )(resi 4 and name HN ) 0.0 0.0 5.0 ! 6, w assi(resi 3 and name HA2 )(resi 4 and name HN ) 0.0 0.0 5.0 ! 6, w assi(resi 3 and name HA* )(resi 5 and name HN ) 0.0 0.0 6.0 ! 3, vw + 1.0 assi(resi 3 and name HN )(resi 4 and name HN ) 0.0 0.0 6.0 ! 2, vw ! PHE4 assi(resi 4 and name HA )(resi 5 and name HN ) 0.0 0.0 3.5 ! 9,m assi(resi 4 and name HA )(resi 6 and name HN ) 0.0 0.0 6.0 ! 1,w o/l assi(resi 4 and name HA )(resi 7 and name HN ) 0.0 0.0 6.0 ! 1, vw assi(resi 4 and name HN )(resi 5 and name HN ) 0.0 0.0 6.0 ! 3, vw assi(resi 4 and name HB* )(resi 5 and name HN ) 0.0 0.0 6.0 ! 2, vw no corection assi(resi 4 and name HN )(resi 7 and name HB ) 0.0 0.0 6.0 ! 2, vw ! THR5 assi(resi 5 and name HA )(resi 6 and name HN ) 0.0 0.0 5.0 ! 5,w assi(resi 5 and name HA )(resi 7 and name HN ) 0.0 0.0 6.0 ! 2,vw assi(resi 5 and name HA )(resi 8 and name HN ) 0.0 0.0 6.0 ! 2,vw assi(resi 5 and name HN )(resi 6 and name HN ) 0.0 0.0 5.0 ! 5,w assi(resi 5 and name HN )(resi 7 and name HN ) 0.0 0.0 6.0 ! 3,vw assi(resi 5 and name HB )(resi 6 and name HN ) 0.0 0.0 6.0 ! 3,vw assi(resi 5 and name HA )(resi 8 and name HB ) 0.0 0.0 6.0 ! 3,vw assi(resi 5 and name HN )(resi 8 and name HB ) 0.0 0.0 6.0 ! 3, vw ! GLY6 assi(resi 6 and name HA )(resi 7 and name HN ) 0.0 0.0 2.7 ! 11 but ol, s assi(resi 6 and name HA )(resi 8 and name HN ) 0.0 0.0 6.0 ! 2, vw assi(resi 6 and name HA )(resi 9 and name HN ) 0.0 0.0 6.0 ! 2, vw ! LYS7 assi(resi 7 and name HA )(resi 8 and name HN ) 0.0 0.0 5.0 ! (6),w assi(resi 7 and name HA )(resi 9 and name HN ) 0.0 0.0 6.0 ! 2,vw assi(resi 7 and name HA )(resi 10 and name HN ) 0.0 0.0 6.0 ! 2,vw assi(resi 7 and name HN )(resi 8 and name HN ) 0.0 0.0 5.0 ! 5,w assi(resi 7 and name HN )(resi 9 and name HN ) 0.0 0.0 6.0 ! 1,vw assi(resi 7 and name HB* )(resi 8 and name HN ) 0.0 0.0 6.0 ! 3,vw no corection assi(resi 7 and name HN )(resi 9 and name HB ) 0.0 0.0 6.0 ! 2,vw ! ARG8 assi(resi 8 and name HA )(resi 9 and name HN ) 0.0 0.0 3.5 ! (7),m assi(resi 8 and name HA )(resi 10 and name HN ) 0.0 0.0 5.0 ! 7,m assi(resi 8 and name HA )(resi 11 and name HN ) 0.0 0.0 6.0 ! 2,vw assi(resi 8 and name HA )(resi 12 and name HN ) 0.0 0.0 6.0 ! 2,vw assi(resi 8 and name HN )(resi 9 and name HN ) 0.0 0.0 3.5 ! 7,m assi(resi 8 and name HN )(resi 10 and name HN ) 0.0 0.0 6.0 ! 2,vw assi(resi 8 and name HB* )(resi 9 and name HN ) 0.0 0.0 4.5 ! 8,m + 1.0 A ! LYS9 assi(resi 9 and name HA )(resi 10 and name HN ) 0.0 0.0 3.5 ! 7, m assi(resi 9 and name HA )(resi 11 and name HN ) 0.0 0.0 6.0 ! 2, vw assi(resi 9 and name HA )(resi 12 and name HN ) 0.0 0.0 6.0 ! 2, vw assi(resi 9 and name HN )(resi 10 and name HN ) 0.0 0.0 3.5 ! 7, m assi(resi 9 and name HB* )(resi 10 and name HN ) 0.0 0.0 4.5 ! 7, m + 1.0 assi(resi 9 and name HN )(resi 10 and name HB ) 0.0 0.0 5.0 ! 4, w ! SER10 assi(resi 10 and name HA )(resi 11 and name HN ) 0.0 0.0 3.5 ! 7,m assi(resi 10 and name HA )(resi 13 and name HN ) 0.0 0.0 6.0 ! 2,vw assi(resi 10 and name HA )(resi 14 and name HN ) 0.0 0.0 6.0 ! 1,vw assi(resi 10 and name HN )(resi 11 and name HN ) 0.0 0.0 5.0 ! 6,w assi(resi 10 and name HN )(resi 12 and name HN ) 0.0 0.0 6.0 ! 2,vw assi(resi 10 and name HB )(resi 11 and name HN ) 0.0 0.0 6.0 ! 3,vw assi(resi 10 and name HA )(resi 13 and name HB ) 0.0 0.0 6.0 ! 3,vw ! ASP11 assi(resi 11 and name HA )(resi 12 and name HN ) 0.0 0.0 5.0 ! 6,w ol assi(resi 11 and name HA )(resi 13 and name HN ) 0.0 0.0 6.0 ! 1,vw assi(resi 11 and name HA )(resi 14 and name HN ) 0.0 0.0 6.0 ! 2,vw ol assi(resi 11 and name HB* )(resi 12 and name HN ) 0.0 0.0 6.0 ! 4,w + 1.0 assi(resi 11 and name HA )(resi 14 and name HB ) 0.0 0.0 5.0 ! 4,w assi(resi 11 and name HN )(resi 12 and name HB ) 0.0 0.0 6.0 ! 3, vw assi(resi 11 and name HN )(resi 13 and name HB ) 0.0 0.0 6.0 ! 3, vw ! ARG12 assi(resi 12 and name HA )(resi 13 and name HN ) 0.0 0.0 3.5 ! 7,m ol assi(resi 12 and name HA )(resi 15 and name HN ) 0.0 0.0 6.0 ! 3,vw assi(resi 12 and name HA )(resi 16 and name HN ) 0.0 0.0 6.0 ! 3,vw assi(resi 12 and name HN )(resi 14 and name HB* ) 0.0 0.0 6.0 ! 3, vw ! LYS13 assi(resi 13 and name HA )(resi 14 and name HN ) 0.0 0.0 3.5 ! 7,m assi(resi 13 and name HA )(resi 15 and name HN ) 0.0 0.0 6.0 ! 3,vw assi(resi 13 and name HN )(resi 14 and name HN ) 0.0 0.0 3.5 ! 8,m assi(resi 13 and name HN )(resi 15 and name HB* ) 0.0 0.0 6.0 ! 3,vw ! LYS14 assi(resi 14 and name HA )(resi 15 and name HN ) 0.0 0.0 5.0 ! 6, w assi(resi 14 and name HA )(resi 18 and name HN ) 0.0 0.0 6.0 ! 3, vw assi(resi 14 and name HN )(resi 15 and name HN ) 0.0 0.0 5.0 ! 6, w assi(resi 14 and name HA )(resi 17 and name HB ) 0.0 0.0 6.0 ! 2, vw ! ALA15 assi(resi 15 and name HA )(resi 16 and name HN ) 0.0 0.0 5.0 ! 5,w assi(resi 15 and name HA )(resi 17 and name HN ) 0.0 0.0 6.0 ! 3,vw assi(resi 15 and name HA )(resi 18 and name HN ) 0.0 0.0 5.0 ! 6,w assi(resi 15 and name HN )(resi 16 and name HN ) 0.0 0.0 5.0 ! 6,w assi(resi 15 and name HN )(resi 17 and name HN ) 0.0 0.0 6.0 ! 3,vw assi(resi 15 and name HB* )(resi 16 and name HN ) 0.0 0.0 6.0 ! 6,m + 1.5 assi(resi 15 and name HN )(resi 17 and name HB ) 0.0 0.0 6.0 ! 1,vw ! ASN16 assi(resi 16 and name HA )(resi 17 and name HN ) 0.0 0.0 6.0 ! 3,vw assi(resi 16 and name HN )(resi 17 and name HN ) 0.0 0.0 3.5 ! 7,m assi(resi 16 and name HB* )(resi 17 and name HN ) 0.0 0.0 6.0 ! 6,w + 1.0 ! GLN17 assi(resi 17 and name HA )(resi 18 and name HN ) 0.0 0.0 5.0 ! 6,w assi(resi 17 and name HN )(resi 18 and name HN ) 0.0 0.0 3.5 ! 7,w assi(resi 17 and name HB* )(resi 18 and name HN ) 0.0 0.0 6.0 ! 3,vw ! ASP18 assi(resi 18 and name HN )(resi 18 and name H1 ) 0.0 0.0 5.0 ! 6,w assi(resi 18 and name HN )(resi 18 and name H2 ) 0.0 0.0 5.0 ! 7,w assi(resi 18 and name HA )(resi 18 and name H2 ) 0.0 0.0 5.0 ! 8,w ! H-bonds assign (resid 4 and name O )(resid 7 and name HN ) 1.88 0.3 0.42 assign (resid 4 and name O )(resid 7 and name N ) 2.88 0.3 0.32 assign (resid 5 and name O )(resid 8 and name HN ) 1.88 0.3 0.42 assign (resid 5 and name O )(resid 8 and name N ) 2.88 0.3 0.32 assign (resid 8 and name O )(resid 12 and name HN ) 1.88 0.3 0.42 assign (resid 8 and name O )(resid 12 and name N ) 2.88 0.3 0.32 assign (resid 9 and name O )(resid 13 and name HN ) 1.88 0.3 0.42 assign (resid 9 and name O )(resid 13 and name N ) 2.88 0.3 0.32 assign (resid 10 and name O )(resid 14 and name HN ) 1.88 0.3 0.42 assign (resid 10 and name O )(resid 14 and name N ) 2.88 0.3 0.32 assign (resid 11 and name O )(resid 15 and name HN ) 1.88 0.3 0.42 assign (resid 11 and name O )(resid 15 and name N ) 2.88 0.3 0.32 assign (resid 13 and name O )(resid 17 and name HN ) 1.88 0.3 0.42 assign (resid 13 and name O )(resid 17 and name N ) 2.88 0.3 0.32 ! phi angles for FGGFTGKRKSDRKKANQD-NH2 !! G2 J=5.5 Hz assign (resid 1 and name C ) (resid 2 and name N ) (resid 2 and name CA) (resid 2 and name C ) 1 -65.0 30.0 2 !! G3 J=6.0Hz assign (resid 2 and name C ) (resid 3 and name N ) (resid 3 and name CA) (resid 3 and name C ) 1 -65.0 30.0 2 !! K7 J=3.9 assign (resid 6 and name C ) (resid 7 and name N ) (resid 7 and name CA) (resid 7 and name C ) 1 -65.0 30.0 2 !! R8 J=4.0 assign (resid 7 and name C ) (resid 8 and name N ) (resid 8 and name CA) (resid 8 and name C ) 1 -65.0 30.0 2 !! K9 J=5.4 assign (resid 8 and name C ) (resid 9 and name N ) (resid 9 and name CA) (resid 9 and name C ) 1 -65.0 30.0 2 !! S10 J=4.5 assign (resid 9 and name C ) (resid 10 and name N ) (resid 10 and name CA) (resid 10 and name C ) 1 -65.0 30.0 2 !! D11 J=4.7 assign (resid 10 and name C ) (resid 11 and name N ) (resid 11 and name CA) (resid 11 and name C ) 1 -65.0 30.0 2 !! R12 J=5.2 assign (resid 11 and name C ) (resid 12 and name N ) (resid 12 and name CA) (resid 12 and name C ) 1 -65.0 30.0 2 !! K13 J=6.0 assign (resid 12 and name C ) (resid 13 and name N ) (resid 13 and name CA) (resid 13 and name C ) 1 -65.0 30.0 2 !! K14 J=4.6 assign (resid 13 and name C ) (resid 14 and name N ) (resid 14 and name CA) (resid 14 and name C ) 1 -65.0 30.0 2 !! A15 J=4.7 assign (resid 14 and name C ) (resid 15 and name N ) (resid 15 and name CA) (resid 15 and name C ) 1 -65.0 30.0 2 !! N16 J=5.0 assign (resid 15 and name C ) (resid 16 and name N ) (resid 16 and name CA) (resid 16 and name C ) 1 -65.0 30.0 2 !! Q17 J=5.7 assign (resid 16 and name C ) (resid 17 and name N ) (resid 17 and name CA) (resid 17 and name C ) 1 -65.0 30.0 2 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 PHE 1 HT1 PHE 1 -3.986 -2.212 -0.641 2 H2 PHE 1 HT2 PHE 1 -5.044 -1.274 0.287 3 H3 PHE 1 HT3 PHE 1 -5.416 -2.891 -0.041 4 HA PHE 1 HA PHE 1 -4.627 -2.637 2.225 5 HB2 PHE 1 HB2 PHE 1 -4.032 -4.588 0.509 6 HB3 PHE 1 HB1 PHE 1 -2.393 -4.008 0.782 7 HD1 PHE 1 HD2 PHE 1 -5.408 -4.736 2.869 8 HD2 PHE 1 HD1 PHE 1 -1.209 -5.201 2.344 9 HE1 PHE 1 HE2 PHE 1 -5.303 -6.079 4.927 10 HE2 PHE 1 HE1 PHE 1 -1.100 -6.548 4.400 11 HZ PHE 1 HZ PHE 1 -3.148 -6.986 5.695 12 H GLY 2 HN GLY 2 -3.166 -1.799 3.683 13 HA2 GLY 2 HA2 GLY 2 -1.636 0.451 2.877 14 HA3 GLY 2 HA1 GLY 2 -1.660 -0.260 4.482 15 H GLY 3 HN GLY 3 0.320 -0.771 5.148 16 HA2 GLY 3 HA2 GLY 3 2.628 -0.855 3.651 17 HA3 GLY 3 HA1 GLY 3 2.430 -1.695 5.180 18 H PHE 4 HN PHE 4 3.718 -2.312 2.429 19 HA PHE 4 HA PHE 4 2.754 -5.074 2.350 20 HB2 PHE 4 HB2 PHE 4 1.623 -3.567 0.605 21 HB3 PHE 4 HB1 PHE 4 3.187 -3.508 -0.192 22 HD1 PHE 4 HD1 PHE 4 3.470 -6.609 0.945 23 HD2 PHE 4 HD2 PHE 4 0.894 -4.430 -1.651 24 HE1 PHE 4 HE1 PHE 4 2.906 -8.690 -0.239 25 HE2 PHE 4 HE2 PHE 4 0.329 -6.506 -2.839 26 HZ PHE 4 HZ PHE 4 1.335 -8.640 -2.133 27 H THR 5 HN THR 5 4.985 -4.536 3.618 28 HA THR 5 HA THR 5 7.222 -4.791 3.811 29 HB THR 5 HB THR 5 8.201 -6.739 2.638 30 HG1 THR 5 HG1 THR 5 7.154 -7.725 1.038 31 HG21 THR 5 HG21 THR 5 6.884 -8.386 3.740 32 HG22 THR 5 HG22 THR 5 5.446 -7.366 3.683 33 HG23 THR 5 HG23 THR 5 6.801 -6.922 4.720 34 H GLY 6 HN GLY 6 7.285 -5.546 0.334 35 HA2 GLY 6 HA2 GLY 6 9.584 -4.024 -0.165 36 HA3 GLY 6 HA1 GLY 6 8.470 -4.606 -1.391 37 H LYS 7 HN LYS 7 6.191 -3.131 -0.303 38 HA LYS 7 HA LYS 7 6.326 -0.801 -1.805 39 HB2 LYS 7 HB2 LYS 7 4.324 -2.092 -0.613 40 HB3 LYS 7 HB1 LYS 7 4.569 -0.855 0.610 41 HG2 LYS 7 HG2 LYS 7 3.981 -0.338 -2.303 42 HG3 LYS 7 HG1 LYS 7 2.810 -0.259 -0.988 43 HD2 LYS 7 HD2 LYS 7 5.267 1.472 -1.263 44 HD3 LYS 7 HD1 LYS 7 3.615 1.964 -1.627 45 HE2 LYS 7 HE2 LYS 7 3.006 2.063 0.579 46 HE3 LYS 7 HE1 LYS 7 4.193 0.859 1.074 47 HZ1 LYS 7 HZ1 LYS 7 5.132 3.494 0.218 48 H ARG 8 HN ARG 8 7.154 -1.353 1.582 49 HA ARG 8 HA ARG 8 7.279 1.129 2.683 50 HB2 ARG 8 HB2 ARG 8 7.928 -1.046 3.762 51 HB3 ARG 8 HB1 ARG 8 9.488 -0.904 2.964 52 HG2 ARG 8 HG2 ARG 8 9.902 1.198 4.147 53 HG3 ARG 8 HG1 ARG 8 8.344 1.041 4.954 54 HD2 ARG 8 HD2 ARG 8 10.714 -0.806 5.205 55 HD3 ARG 8 HD1 ARG 8 10.081 0.282 6.439 56 HE ARG 8 HE ARG 8 9.213 -2.342 5.933 57 HH11 ARG 8 HH11 ARG 8 7.913 0.817 6.728 58 HH12 ARG 8 HH12 ARG 8 6.447 0.181 7.387 59 HH21 ARG 8 HH21 ARG 8 7.281 -3.166 6.816 60 HH22 ARG 8 HH22 ARG 8 6.092 -2.077 7.447 61 H LYS 9 HN LYS 9 9.629 -0.260 0.436 62 HA LYS 9 HA LYS 9 11.636 1.649 0.583 63 HB2 LYS 9 HB2 LYS 9 11.842 -0.399 -0.763 64 HB3 LYS 9 HB1 LYS 9 10.634 0.212 -1.886 65 HG2 LYS 9 HG2 LYS 9 12.154 2.119 -2.388 66 HG3 LYS 9 HG1 LYS 9 13.379 1.341 -1.385 67 HD2 LYS 9 HD2 LYS 9 13.735 0.851 -3.747 68 HD3 LYS 9 HD1 LYS 9 13.338 -0.616 -2.849 69 HE2 LYS 9 HE2 LYS 9 11.049 -0.517 -3.643 70 HE3 LYS 9 HE1 LYS 9 11.374 1.007 -4.470 71 HZ1 LYS 9 HZ1 LYS 9 13.069 -0.239 -5.797 72 HZ2 LYS 9 HZ2 LYS 9 11.470 -0.709 -6.077 73 HZ3 LYS 9 HZ3 LYS 9 12.475 -1.671 -5.117 74 H SER 10 HN SER 10 8.731 1.625 -1.438 75 HA SER 10 HA SER 10 9.203 4.164 -2.629 76 HB2 SER 10 HB2 SER 10 6.620 2.600 -2.406 77 HB3 SER 10 HB1 SER 10 6.928 3.942 -3.510 78 HG SER 10 HG SER 10 7.301 2.124 -4.677 79 H ASP 11 HN ASP 11 7.478 3.094 0.250 80 HA ASP 11 HA ASP 11 5.891 5.325 0.768 81 HB2 ASP 11 HB2 ASP 11 7.328 3.619 2.815 82 HB3 ASP 11 HB1 ASP 11 5.942 4.652 3.126 83 H ARG 12 HN ARG 12 9.204 4.676 1.950 84 HA ARG 12 HA ARG 12 9.500 7.244 3.151 85 HB2 ARG 12 HB2 ARG 12 11.361 4.973 2.563 86 HB3 ARG 12 HB1 ARG 12 12.019 6.529 3.045 87 HG2 ARG 12 HG2 ARG 12 11.760 4.973 4.928 88 HG3 ARG 12 HG1 ARG 12 10.815 6.448 5.128 89 HD2 ARG 12 HD2 ARG 12 8.809 5.264 4.382 90 HD3 ARG 12 HD1 ARG 12 9.753 3.791 4.171 91 HE ARG 12 HE ARG 12 10.083 4.659 6.804 92 HH11 ARG 12 HH11 ARG 12 7.531 3.417 4.749 93 HH12 ARG 12 HH12 ARG 12 6.661 2.694 6.058 94 HH21 ARG 12 HH21 ARG 12 8.931 3.700 8.523 95 HH22 ARG 12 HH22 ARG 12 7.455 2.853 8.200 96 H LYS 13 HN LYS 13 10.562 5.839 0.091 97 HA LYS 13 HA LYS 13 12.125 7.976 -0.803 98 HB2 LYS 13 HB2 LYS 13 12.072 5.749 -1.872 99 HB3 LYS 13 HB1 LYS 13 10.451 6.075 -2.456 100 HG2 LYS 13 HG2 LYS 13 12.751 7.849 -3.179 101 HG3 LYS 13 HG1 LYS 13 12.425 6.362 -4.064 102 HD2 LYS 13 HD2 LYS 13 10.354 8.512 -3.667 103 HD3 LYS 13 HD1 LYS 13 11.458 8.491 -5.037 104 HE2 LYS 13 HE2 LYS 13 9.726 7.368 -5.981 105 HE3 LYS 13 HE1 LYS 13 10.551 6.003 -5.238 106 HZ1 LYS 13 HZ1 LYS 13 9.013 6.008 -3.446 107 HZ2 LYS 13 HZ2 LYS 13 8.106 6.084 -4.867 108 HZ3 LYS 13 HZ3 LYS 13 8.329 7.475 -3.935 109 H LYS 14 HN LYS 14 8.674 7.306 -1.361 110 HA LYS 14 HA LYS 14 8.161 9.668 -2.835 111 HB2 LYS 14 HB2 LYS 14 6.739 7.456 -2.490 112 HB3 LYS 14 HB1 LYS 14 6.020 8.382 -1.184 113 HG2 LYS 14 HG2 LYS 14 6.003 9.029 -4.123 114 HG3 LYS 14 HG1 LYS 14 4.632 8.607 -3.101 115 HD2 LYS 14 HD2 LYS 14 4.377 10.879 -3.193 116 HD3 LYS 14 HD1 LYS 14 5.408 10.746 -1.767 117 HE2 LYS 14 HE2 LYS 14 7.381 11.116 -3.228 118 HE3 LYS 14 HE1 LYS 14 6.292 11.359 -4.584 119 HZ1 LYS 14 HZ1 LYS 14 6.579 13.532 -3.864 120 H ALA 15 HN ALA 15 7.378 8.815 0.543 121 HA ALA 15 HA ALA 15 6.337 11.199 1.418 122 HB1 ALA 15 HB1 ALA 15 7.094 10.540 3.681 123 HB2 ALA 15 HB2 ALA 15 8.062 9.261 2.949 124 HB3 ALA 15 HB3 ALA 15 6.306 9.230 2.800 125 H ASN 16 HN ASN 16 9.768 10.334 1.138 126 HA ASN 16 HA ASN 16 10.767 12.660 2.409 127 HB2 ASN 16 HB2 ASN 16 12.129 10.636 2.107 128 HB3 ASN 16 HB1 ASN 16 12.106 10.874 0.363 129 HD21 ASN 16 HD21 ASN 16 13.908 11.722 -0.399 130 HD22 ASN 16 HD22 ASN 16 14.946 12.830 0.426 131 H GLN 17 HN GLN 17 9.980 11.913 -0.968 132 HA GLN 17 HA GLN 17 10.976 14.483 -1.877 133 HB2 GLN 17 HB2 GLN 17 9.549 12.304 -3.410 134 HB3 GLN 17 HB1 GLN 17 10.343 13.707 -4.110 135 HG2 GLN 17 HG2 GLN 17 11.726 11.557 -2.522 136 HG3 GLN 17 HG1 GLN 17 11.683 11.654 -4.281 137 HE21 GLN 17 HE21 GLN 17 13.344 12.624 -5.216 138 HE22 GLN 17 HE22 GLN 17 14.420 13.745 -4.460 139 H ASP 18 HN ASP 18 8.500 14.280 -0.065 140 HA ASP 18 HA ASP 18 7.102 16.449 -1.070 141 HB2 ASP 18 HB2 ASP 18 4.879 15.206 -1.593 142 HB3 ASP 18 HB1 ASP 18 6.113 15.316 -2.840 143 HN1 NH2 19 HN1 NH2 19 6.163 13.400 0.542 144 HN2 NH2 19 HN2 NH2 19 5.561 14.159 1.971 Start of MODEL 2 1 H1 PHE 1 HT1 PHE 1 0.671 -11.848 2.474 2 H2 PHE 1 HT2 PHE 1 1.559 -11.887 1.035 3 H3 PHE 1 HT3 PHE 1 0.142 -12.799 1.176 4 HA PHE 1 HA PHE 1 -0.243 -10.840 -0.158 5 HB2 PHE 1 HB2 PHE 1 -2.197 -10.009 1.086 6 HB3 PHE 1 HB1 PHE 1 -2.069 -11.759 1.192 7 HD1 PHE 1 HD2 PHE 1 -1.005 -8.713 3.090 8 HD2 PHE 1 HD1 PHE 1 -2.412 -12.732 3.239 9 HE1 PHE 1 HE2 PHE 1 -1.147 -8.569 5.539 10 HE2 PHE 1 HE1 PHE 1 -2.563 -12.589 5.691 11 HZ PHE 1 HZ PHE 1 -1.926 -10.507 6.842 12 H GLY 2 HN GLY 2 -0.300 -8.568 -0.381 13 HA2 GLY 2 HA2 GLY 2 1.881 -7.206 0.856 14 HA3 GLY 2 HA1 GLY 2 0.712 -6.501 -0.250 15 H GLY 3 HN GLY 3 1.116 -7.545 3.125 16 HA2 GLY 3 HA2 GLY 3 -1.166 -6.329 4.186 17 HA3 GLY 3 HA1 GLY 3 0.296 -6.694 5.085 18 H PHE 4 HN PHE 4 2.170 -5.039 4.096 19 HA PHE 4 HA PHE 4 1.049 -2.340 4.035 20 HB2 PHE 4 HB2 PHE 4 1.782 -3.359 6.434 21 HB3 PHE 4 HB1 PHE 4 3.313 -2.672 5.912 22 HD1 PHE 4 HD1 PHE 4 1.671 -0.428 4.292 23 HD2 PHE 4 HD2 PHE 4 1.797 -1.798 8.320 24 HE1 PHE 4 HE1 PHE 4 0.907 1.778 5.064 25 HE2 PHE 4 HE2 PHE 4 1.035 0.407 9.099 26 HZ PHE 4 HZ PHE 4 0.588 2.198 7.469 27 H THR 5 HN THR 5 2.815 -4.326 2.378 28 HA THR 5 HA THR 5 5.361 -3.151 2.073 29 HB THR 5 HB THR 5 4.887 -5.400 1.226 30 HG1 THR 5 HG1 THR 5 5.532 -3.686 -0.958 31 HG21 THR 5 HG21 THR 5 3.423 -5.900 -0.503 32 HG22 THR 5 HG22 THR 5 3.404 -4.242 -1.104 33 HG23 THR 5 HG23 THR 5 2.539 -4.654 0.376 34 H GLY 6 HN GLY 6 2.212 -2.375 0.751 35 HA2 GLY 6 HA2 GLY 6 2.868 -0.822 -1.443 36 HA3 GLY 6 HA1 GLY 6 1.464 -0.556 -0.421 37 H LYS 7 HN LYS 7 2.976 0.056 1.988 38 HA LYS 7 HA LYS 7 3.629 2.814 1.328 39 HB2 LYS 7 HB2 LYS 7 2.132 2.257 3.240 40 HB3 LYS 7 HB1 LYS 7 3.496 1.488 4.042 41 HG2 LYS 7 HG2 LYS 7 4.500 3.956 3.436 42 HG3 LYS 7 HG1 LYS 7 2.813 4.312 3.792 43 HD2 LYS 7 HD2 LYS 7 2.974 3.446 5.970 44 HD3 LYS 7 HD1 LYS 7 4.488 2.610 5.612 45 HE2 LYS 7 HE2 LYS 7 4.088 5.596 5.775 46 HE3 LYS 7 HE1 LYS 7 4.909 4.587 6.966 47 HZ1 LYS 7 HZ1 LYS 7 6.452 4.057 4.964 48 H ARG 8 HN ARG 8 5.519 0.672 0.541 49 HA ARG 8 HA ARG 8 7.783 0.989 2.333 50 HB2 ARG 8 HB2 ARG 8 7.163 -1.120 0.948 51 HB3 ARG 8 HB1 ARG 8 7.891 -0.264 -0.402 52 HG2 ARG 8 HG2 ARG 8 9.610 -1.597 0.409 53 HG3 ARG 8 HG1 ARG 8 9.942 -0.015 1.119 54 HD2 ARG 8 HD2 ARG 8 10.216 -1.725 2.804 55 HD3 ARG 8 HD1 ARG 8 8.807 -0.738 3.189 56 HE ARG 8 HE ARG 8 7.971 -2.966 1.700 57 HH11 ARG 8 HH11 ARG 8 9.275 -2.245 4.877 58 HH12 ARG 8 HH12 ARG 8 8.496 -3.594 5.632 59 HH21 ARG 8 HH21 ARG 8 6.952 -4.736 2.708 60 HH22 ARG 8 HH22 ARG 8 7.180 -5.006 4.404 61 H LYS 9 HN LYS 9 7.219 1.517 -1.117 62 HA LYS 9 HA LYS 9 9.404 3.330 -1.404 63 HB2 LYS 9 HB2 LYS 9 8.497 3.686 -3.700 64 HB3 LYS 9 HB1 LYS 9 8.785 2.001 -3.303 65 HG2 LYS 9 HG2 LYS 9 6.754 1.939 -4.399 66 HG3 LYS 9 HG1 LYS 9 6.275 1.945 -2.704 67 HD2 LYS 9 HD2 LYS 9 5.880 4.363 -2.834 68 HD3 LYS 9 HD1 LYS 9 6.347 4.343 -4.534 69 HE2 LYS 9 HE2 LYS 9 4.499 2.769 -4.986 70 HE3 LYS 9 HE1 LYS 9 4.012 2.889 -3.296 71 HZ1 LYS 9 HZ1 LYS 9 3.795 5.351 -3.717 72 HZ2 LYS 9 HZ2 LYS 9 2.649 4.368 -4.477 73 HZ3 LYS 9 HZ3 LYS 9 3.938 5.004 -5.367 74 H SER 10 HN SER 10 6.085 3.682 -0.490 75 HA SER 10 HA SER 10 5.613 6.325 -1.289 76 HB2 SER 10 HB2 SER 10 3.819 4.852 -0.501 77 HB3 SER 10 HB1 SER 10 4.519 4.850 1.117 78 HG SER 10 HG SER 10 2.735 6.380 0.674 79 H ASP 11 HN ASP 11 6.759 5.104 1.867 80 HA ASP 11 HA ASP 11 7.242 7.725 2.891 81 HB2 ASP 11 HB2 ASP 11 8.023 4.978 3.862 82 HB3 ASP 11 HB1 ASP 11 8.536 6.443 4.692 83 H ARG 12 HN ARG 12 9.309 5.207 1.482 84 HA ARG 12 HA ARG 12 11.774 6.468 1.950 85 HB2 ARG 12 HB2 ARG 12 10.858 4.423 -0.047 86 HB3 ARG 12 HB1 ARG 12 12.505 5.036 -0.073 87 HG2 ARG 12 HG2 ARG 12 11.210 3.733 2.313 88 HG3 ARG 12 HG1 ARG 12 12.248 2.903 1.154 89 HD2 ARG 12 HD2 ARG 12 13.035 5.238 2.896 90 HD3 ARG 12 HD1 ARG 12 13.497 3.556 3.145 91 HE ARG 12 HE ARG 12 14.316 4.304 0.581 92 HH11 ARG 12 HH11 ARG 12 15.079 5.074 3.911 93 HH12 ARG 12 HH12 ARG 12 16.721 5.497 3.564 94 HH21 ARG 12 HH21 ARG 12 16.485 4.859 0.134 95 HH22 ARG 12 HH22 ARG 12 17.521 5.374 1.423 96 H LYS 13 HN LYS 13 9.712 6.551 -0.945 97 HA LYS 13 HA LYS 13 11.473 8.258 -2.386 98 HB2 LYS 13 HB2 LYS 13 9.832 6.645 -3.396 99 HB3 LYS 13 HB1 LYS 13 8.554 7.770 -2.974 100 HG2 LYS 13 HG2 LYS 13 10.886 8.533 -4.711 101 HG3 LYS 13 HG1 LYS 13 9.405 7.831 -5.355 102 HD2 LYS 13 HD2 LYS 13 9.307 10.275 -3.619 103 HD3 LYS 13 HD1 LYS 13 9.683 10.406 -5.332 104 HE2 LYS 13 HE2 LYS 13 7.343 10.765 -5.078 105 HE3 LYS 13 HE1 LYS 13 7.559 9.178 -5.810 106 HZ1 LYS 13 HZ1 LYS 13 5.897 9.477 -3.877 107 HZ2 LYS 13 HZ2 LYS 13 7.265 9.415 -2.889 108 HZ3 LYS 13 HZ3 LYS 13 6.894 8.111 -3.899 109 H LYS 14 HN LYS 14 8.289 8.912 -0.889 110 HA LYS 14 HA LYS 14 8.175 11.618 -1.546 111 HB2 LYS 14 HB2 LYS 14 6.260 10.327 -0.675 112 HB3 LYS 14 HB1 LYS 14 7.020 10.278 0.907 113 HG2 LYS 14 HG2 LYS 14 5.458 11.970 1.117 114 HG3 LYS 14 HG1 LYS 14 6.950 12.846 0.796 115 HD2 LYS 14 HD2 LYS 14 4.946 12.127 -1.341 116 HD3 LYS 14 HD1 LYS 14 4.918 13.652 -0.460 117 HE2 LYS 14 HE2 LYS 14 7.061 12.625 -2.312 118 HE3 LYS 14 HE1 LYS 14 6.024 14.031 -2.538 119 HZ1 LYS 14 HZ1 LYS 14 7.939 13.950 -0.311 120 H ALA 15 HN ALA 15 9.557 10.081 1.341 121 HA ALA 15 HA ALA 15 10.177 12.423 2.752 122 HB1 ALA 15 HB1 ALA 15 11.727 11.028 4.033 123 HB2 ALA 15 HB2 ALA 15 11.573 9.753 2.825 124 HB3 ALA 15 HB3 ALA 15 10.175 10.225 3.792 125 H ASN 16 HN ASN 16 12.110 10.573 0.410 126 HA ASN 16 HA ASN 16 14.387 12.317 0.682 127 HB2 ASN 16 HB2 ASN 16 14.665 9.924 0.235 128 HB3 ASN 16 HB1 ASN 16 13.832 10.107 -1.307 129 HD21 ASN 16 HD21 ASN 16 15.157 10.162 -2.976 130 HD22 ASN 16 HD22 ASN 16 16.758 10.809 -2.985 131 H GLN 17 HN GLN 17 12.028 11.664 -1.921 132 HA GLN 17 HA GLN 17 13.069 13.381 -3.842 133 HB2 GLN 17 HB2 GLN 17 11.349 11.731 -4.348 134 HB3 GLN 17 HB1 GLN 17 10.182 12.619 -3.378 135 HG2 GLN 17 HG2 GLN 17 9.823 13.022 -5.735 136 HG3 GLN 17 HG1 GLN 17 10.322 14.504 -4.923 137 HE21 GLN 17 HE21 GLN 17 11.700 15.665 -6.056 138 HE22 GLN 17 HE22 GLN 17 12.889 15.059 -7.150 139 H ASP 18 HN ASP 18 10.412 14.126 -1.547 140 HA ASP 18 HA ASP 18 10.296 16.867 -2.355 141 HB2 ASP 18 HB2 ASP 18 9.161 15.594 0.150 142 HB3 ASP 18 HB1 ASP 18 8.693 17.145 -0.540 143 HN1 NH2 19 HN1 NH2 19 11.072 18.678 -1.321 144 HN2 NH2 19 HN2 NH2 19 12.285 18.614 -0.095 Start of MODEL 3 1 H1 PHE 1 HT1 PHE 1 -4.370 -3.862 7.464 2 H2 PHE 1 HT2 PHE 1 -5.789 -3.474 6.629 3 H3 PHE 1 HT3 PHE 1 -4.342 -2.683 6.249 4 HA PHE 1 HA PHE 1 -4.933 -5.559 5.829 5 HB2 PHE 1 HB2 PHE 1 -6.049 -3.927 4.290 6 HB3 PHE 1 HB1 PHE 1 -4.456 -3.340 3.824 7 HD1 PHE 1 HD1 PHE 1 -5.919 -6.752 4.278 8 HD2 PHE 1 HD2 PHE 1 -3.934 -4.013 1.691 9 HE1 PHE 1 HE1 PHE 1 -5.793 -8.489 2.541 10 HE2 PHE 1 HE2 PHE 1 -3.807 -5.748 -0.052 11 HZ PHE 1 HZ PHE 1 -4.738 -7.988 0.373 12 H GLY 2 HN GLY 2 -3.234 -6.819 5.000 13 HA2 GLY 2 HA2 GLY 2 -0.596 -5.904 5.761 14 HA3 GLY 2 HA1 GLY 2 -1.026 -7.512 5.209 15 H GLY 3 HN GLY 3 -1.801 -4.597 3.364 16 HA2 GLY 3 HA2 GLY 3 -0.096 -5.603 1.204 17 HA3 GLY 3 HA1 GLY 3 -1.354 -4.384 1.050 18 H PHE 4 HN PHE 4 1.932 -4.877 1.110 19 HA PHE 4 HA PHE 4 2.602 -2.195 0.826 20 HB2 PHE 4 HB2 PHE 4 3.946 -2.055 3.085 21 HB3 PHE 4 HB1 PHE 4 2.257 -1.589 3.015 22 HD1 PHE 4 HD2 PHE 4 3.488 -5.089 3.060 23 HD2 PHE 4 HD1 PHE 4 1.703 -1.923 5.281 24 HE1 PHE 4 HE2 PHE 4 2.969 -6.660 4.879 25 HE2 PHE 4 HE1 PHE 4 1.180 -3.494 7.099 26 HZ PHE 4 HZ PHE 4 1.812 -5.863 6.901 27 H THR 5 HN THR 5 4.895 -3.640 2.925 28 HA THR 5 HA THR 5 6.998 -4.368 2.627 29 HB THR 5 HB THR 5 7.347 -6.277 1.096 30 HG1 THR 5 HG1 THR 5 4.593 -6.092 0.426 31 HG21 THR 5 HG21 THR 5 5.079 -6.211 3.038 32 HG22 THR 5 HG22 THR 5 6.634 -7.033 3.149 33 HG23 THR 5 HG23 THR 5 5.370 -7.680 2.105 34 H GLY 6 HN GLY 6 6.294 -4.705 -0.833 35 HA2 GLY 6 HA2 GLY 6 8.650 -3.483 -1.672 36 HA3 GLY 6 HA1 GLY 6 7.219 -3.698 -2.667 37 H LYS 7 HN LYS 7 5.444 -2.037 -1.134 38 HA LYS 7 HA LYS 7 6.482 0.555 -1.994 39 HB2 LYS 7 HB2 LYS 7 4.293 -0.140 -2.844 40 HB3 LYS 7 HB1 LYS 7 3.679 -0.246 -1.199 41 HG2 LYS 7 HG2 LYS 7 4.798 2.348 -1.592 42 HG3 LYS 7 HG1 LYS 7 3.701 1.988 -2.925 43 HD2 LYS 7 HD2 LYS 7 1.874 1.690 -1.495 44 HD3 LYS 7 HD1 LYS 7 2.902 1.497 -0.074 45 HE2 LYS 7 HE2 LYS 7 2.645 4.052 -1.649 46 HE3 LYS 7 HE1 LYS 7 1.712 3.688 -0.199 47 HZ1 LYS 7 HZ1 LYS 7 4.121 3.400 0.787 48 H ARG 8 HN ARG 8 7.587 -0.468 0.441 49 HA ARG 8 HA ARG 8 6.311 1.139 2.530 50 HB2 ARG 8 HB2 ARG 8 8.531 -0.899 2.604 51 HB3 ARG 8 HB1 ARG 8 8.065 0.060 4.001 52 HG2 ARG 8 HG2 ARG 8 6.191 -1.756 2.502 53 HG3 ARG 8 HG1 ARG 8 7.092 -2.229 3.942 54 HD2 ARG 8 HD2 ARG 8 4.957 -1.614 4.716 55 HD3 ARG 8 HD1 ARG 8 6.003 -0.249 5.098 56 HE ARG 8 HE ARG 8 4.779 0.155 2.588 57 HH11 ARG 8 HH11 ARG 8 3.991 0.117 6.000 58 HH12 ARG 8 HH12 ARG 8 2.690 1.247 5.835 59 HH21 ARG 8 HH21 ARG 8 3.075 1.641 2.377 60 HH22 ARG 8 HH22 ARG 8 2.171 2.115 3.777 61 H LYS 9 HN LYS 9 9.640 0.590 1.425 62 HA LYS 9 HA LYS 9 10.633 2.996 2.533 63 HB2 LYS 9 HB2 LYS 9 11.761 0.734 1.451 64 HB3 LYS 9 HB1 LYS 9 12.115 1.945 0.227 65 HG2 LYS 9 HG2 LYS 9 12.839 2.097 3.146 66 HG3 LYS 9 HG1 LYS 9 13.938 1.761 1.807 67 HD2 LYS 9 HD2 LYS 9 13.512 3.978 0.885 68 HD3 LYS 9 HD1 LYS 9 12.372 4.315 2.189 69 HE2 LYS 9 HE2 LYS 9 14.188 4.074 3.822 70 HE3 LYS 9 HE1 LYS 9 15.320 3.761 2.507 71 HZ1 LYS 9 HZ1 LYS 9 13.740 6.227 2.414 72 HZ2 LYS 9 HZ2 LYS 9 15.309 5.930 1.856 73 HZ3 LYS 9 HZ3 LYS 9 15.027 6.149 3.509 74 H SER 10 HN SER 10 9.262 2.168 -0.595 75 HA SER 10 HA SER 10 10.091 4.329 -2.124 76 HB2 SER 10 HB2 SER 10 8.096 3.922 -3.514 77 HB3 SER 10 HB1 SER 10 8.902 2.416 -3.082 78 HG SER 10 HG SER 10 6.381 3.206 -2.557 79 H ASP 11 HN ASP 11 7.194 4.094 -0.051 80 HA ASP 11 HA ASP 11 6.305 6.735 -0.580 81 HB2 ASP 11 HB2 ASP 11 5.641 4.705 1.532 82 HB3 ASP 11 HB1 ASP 11 5.026 6.350 1.660 83 H ARG 12 HN ARG 12 8.273 5.335 2.033 84 HA ARG 12 HA ARG 12 8.485 7.622 3.629 85 HB2 ARG 12 HB2 ARG 12 9.952 5.092 3.327 86 HB3 ARG 12 HB1 ARG 12 10.910 6.409 3.984 87 HG2 ARG 12 HG2 ARG 12 8.225 5.699 5.110 88 HG3 ARG 12 HG1 ARG 12 9.699 4.878 5.620 89 HD2 ARG 12 HD2 ARG 12 9.364 7.872 5.705 90 HD3 ARG 12 HD1 ARG 12 8.960 6.820 7.058 91 HE ARG 12 HE ARG 12 11.214 6.441 7.432 92 HH11 ARG 12 HH11 ARG 12 10.814 8.465 4.596 93 HH12 ARG 12 HH12 ARG 12 12.508 8.770 4.428 94 HH21 ARG 12 HH21 ARG 12 13.440 6.860 7.205 95 HH22 ARG 12 HH22 ARG 12 13.996 7.863 5.906 96 H LYS 13 HN LYS 13 10.619 6.511 1.019 97 HA LYS 13 HA LYS 13 12.392 8.719 1.207 98 HB2 LYS 13 HB2 LYS 13 13.234 6.673 0.328 99 HB3 LYS 13 HB1 LYS 13 11.980 6.607 -0.900 100 HG2 LYS 13 HG2 LYS 13 14.170 7.233 -1.815 101 HG3 LYS 13 HG1 LYS 13 12.953 8.486 -2.062 102 HD2 LYS 13 HD2 LYS 13 15.070 9.471 -1.380 103 HD3 LYS 13 HD1 LYS 13 13.846 9.717 -0.134 104 HE2 LYS 13 HE2 LYS 13 14.756 7.871 1.155 105 HE3 LYS 13 HE1 LYS 13 15.946 7.552 -0.107 106 HZ1 LYS 13 HZ1 LYS 13 15.765 9.960 1.619 107 HZ2 LYS 13 HZ2 LYS 13 16.801 9.837 0.287 108 HZ3 LYS 13 HZ3 LYS 13 16.995 8.797 1.606 109 H LYS 14 HN LYS 14 9.996 7.885 -1.304 110 HA LYS 14 HA LYS 14 10.349 10.202 -2.822 111 HB2 LYS 14 HB2 LYS 14 9.184 8.081 -3.523 112 HB3 LYS 14 HB1 LYS 14 7.778 8.640 -2.627 113 HG2 LYS 14 HG2 LYS 14 7.414 9.208 -4.890 114 HG3 LYS 14 HG1 LYS 14 7.820 10.708 -4.054 115 HD2 LYS 14 HD2 LYS 14 10.243 10.206 -4.805 116 HD3 LYS 14 HD1 LYS 14 9.494 9.086 -5.940 117 HE2 LYS 14 HE2 LYS 14 9.902 11.270 -6.970 118 HE3 LYS 14 HE1 LYS 14 8.182 10.894 -6.900 119 HZ1 LYS 14 HZ1 LYS 14 8.063 12.956 -5.914 120 H ALA 15 HN ALA 15 7.948 9.562 -0.260 121 HA ALA 15 HA ALA 15 6.415 11.843 -0.522 122 HB1 ALA 15 HB1 ALA 15 7.131 10.433 2.039 123 HB2 ALA 15 HB2 ALA 15 5.817 10.003 0.943 124 HB3 ALA 15 HB3 ALA 15 5.777 11.540 1.808 125 H ASN 16 HN ASN 16 9.314 11.488 1.560 126 HA ASN 16 HA ASN 16 9.213 14.290 2.261 127 HB2 ASN 16 HB2 ASN 16 9.906 12.627 3.919 128 HB3 ASN 16 HB1 ASN 16 11.290 12.196 2.918 129 HD21 ASN 16 HD21 ASN 16 13.132 13.127 3.455 130 HD22 ASN 16 HD22 ASN 16 13.309 14.625 4.295 131 H GLN 17 HN GLN 17 11.535 12.229 0.487 132 HA GLN 17 HA GLN 17 13.419 14.158 -0.118 133 HB2 GLN 17 HB2 GLN 17 13.633 11.700 -0.536 134 HB3 GLN 17 HB1 GLN 17 12.612 11.901 -1.952 135 HG2 GLN 17 HG2 GLN 17 14.867 11.843 -2.681 136 HG3 GLN 17 HG1 GLN 17 14.279 13.491 -2.866 137 HE21 GLN 17 HE21 GLN 17 14.907 12.703 0.394 138 HE22 GLN 17 HE22 GLN 17 16.458 13.446 0.513 139 H ASP 18 HN ASP 18 10.526 13.312 -2.011 140 HA ASP 18 HA ASP 18 11.039 15.073 -4.156 141 HB2 ASP 18 HB2 ASP 18 8.410 13.954 -3.153 142 HB3 ASP 18 HB1 ASP 18 8.642 14.750 -4.708 143 HN1 NH2 19 HN1 NH2 19 10.950 17.208 -4.235 144 HN2 NH2 19 HN2 NH2 19 10.077 18.231 -3.153 Start of MODEL 4 1 H1 PHE 1 HT1 PHE 1 -5.417 -7.343 2.174 2 H2 PHE 1 HT2 PHE 1 -5.173 -6.694 0.632 3 H3 PHE 1 HT3 PHE 1 -5.348 -5.667 1.964 4 HA PHE 1 HA PHE 1 -3.148 -7.625 1.719 5 HB2 PHE 1 HB2 PHE 1 -1.746 -5.771 0.934 6 HB3 PHE 1 HB1 PHE 1 -3.088 -6.052 -0.168 7 HD1 PHE 1 HD1 PHE 1 -1.754 -3.794 2.423 8 HD2 PHE 1 HD2 PHE 1 -4.736 -4.392 -0.557 9 HE1 PHE 1 HE1 PHE 1 -2.387 -1.426 2.587 10 HE2 PHE 1 HE2 PHE 1 -5.372 -2.024 -0.400 11 HZ PHE 1 HZ PHE 1 -4.198 -0.536 1.174 12 H GLY 2 HN GLY 2 -1.940 -7.761 3.514 13 HA2 GLY 2 HA2 GLY 2 -2.644 -6.015 5.755 14 HA3 GLY 2 HA1 GLY 2 -1.770 -7.535 5.863 15 H GLY 3 HN GLY 3 0.346 -7.324 4.298 16 HA2 GLY 3 HA2 GLY 3 1.947 -5.307 5.628 17 HA3 GLY 3 HA1 GLY 3 2.536 -6.591 4.586 18 H PHE 4 HN PHE 4 2.911 -3.558 4.747 19 HA PHE 4 HA PHE 4 1.845 -2.452 2.354 20 HB2 PHE 4 HB2 PHE 4 4.130 -1.626 4.145 21 HB3 PHE 4 HB1 PHE 4 3.676 -0.710 2.715 22 HD1 PHE 4 HD2 PHE 4 1.366 -2.363 5.123 23 HD2 PHE 4 HD1 PHE 4 2.984 1.291 3.662 24 HE1 PHE 4 HE2 PHE 4 -0.287 -1.109 6.438 25 HE2 PHE 4 HE1 PHE 4 1.334 2.551 4.977 26 HZ PHE 4 HZ PHE 4 -0.306 1.351 6.368 27 H THR 5 HN THR 5 5.070 -3.652 3.199 28 HA THR 5 HA THR 5 6.901 -4.188 2.005 29 HB THR 5 HB THR 5 6.045 -6.274 1.711 30 HG1 THR 5 HG1 THR 5 7.260 -6.523 0.013 31 HG21 THR 5 HG21 THR 5 3.962 -5.224 -0.210 32 HG22 THR 5 HG22 THR 5 3.686 -5.671 1.471 33 HG23 THR 5 HG23 THR 5 4.154 -6.899 0.298 34 H GLY 6 HN GLY 6 4.754 -3.842 -0.847 35 HA2 GLY 6 HA2 GLY 6 6.759 -2.727 -2.464 36 HA3 GLY 6 HA1 GLY 6 5.037 -2.681 -2.794 37 H LYS 7 HN LYS 7 4.163 -1.145 -0.614 38 HA LYS 7 HA LYS 7 4.747 1.470 -1.580 39 HB2 LYS 7 HB2 LYS 7 2.544 0.790 -0.665 40 HB3 LYS 7 HB1 LYS 7 3.268 0.680 0.934 41 HG2 LYS 7 HG2 LYS 7 3.964 3.200 0.251 42 HG3 LYS 7 HG1 LYS 7 2.436 3.032 -0.614 43 HD2 LYS 7 HD2 LYS 7 1.223 2.684 1.333 44 HD3 LYS 7 HD1 LYS 7 2.652 2.203 2.251 45 HE2 LYS 7 HE2 LYS 7 2.024 4.981 1.262 46 HE3 LYS 7 HE1 LYS 7 1.887 4.414 2.927 47 HZ1 LYS 7 HZ1 LYS 7 4.411 3.951 2.628 48 H ARG 8 HN ARG 8 6.436 -0.470 0.610 49 HA ARG 8 HA ARG 8 7.212 1.158 2.663 50 HB2 ARG 8 HB2 ARG 8 7.997 -1.123 2.526 51 HB3 ARG 8 HB1 ARG 8 8.928 -0.758 1.079 52 HG2 ARG 8 HG2 ARG 8 10.001 1.035 2.744 53 HG3 ARG 8 HG1 ARG 8 9.530 -0.195 3.913 54 HD2 ARG 8 HD2 ARG 8 10.993 -1.005 1.437 55 HD3 ARG 8 HD1 ARG 8 11.887 -0.267 2.765 56 HE ARG 8 HE ARG 8 10.871 -2.924 2.650 57 HH11 ARG 8 HH11 ARG 8 11.563 -0.293 4.860 58 HH12 ARG 8 HH12 ARG 8 11.764 -1.332 6.228 59 HH21 ARG 8 HH21 ARG 8 11.162 -4.290 4.453 60 HH22 ARG 8 HH22 ARG 8 11.538 -3.604 5.999 61 H LYS 9 HN LYS 9 9.242 0.810 -0.245 62 HA LYS 9 HA LYS 9 10.851 3.023 0.302 63 HB2 LYS 9 HB2 LYS 9 11.672 2.791 -2.007 64 HB3 LYS 9 HB1 LYS 9 11.620 1.263 -1.150 65 HG2 LYS 9 HG2 LYS 9 9.620 0.615 -2.320 66 HG3 LYS 9 HG1 LYS 9 9.528 2.192 -3.105 67 HD2 LYS 9 HD2 LYS 9 10.457 0.513 -4.613 68 HD3 LYS 9 HD1 LYS 9 11.653 1.755 -4.237 69 HE2 LYS 9 HE2 LYS 9 12.662 0.270 -2.571 70 HE3 LYS 9 HE1 LYS 9 11.468 -0.970 -2.953 71 HZ1 LYS 9 HZ1 LYS 9 12.345 -0.847 -5.295 72 HZ2 LYS 9 HZ2 LYS 9 13.396 -1.518 -4.153 73 HZ3 LYS 9 HZ3 LYS 9 13.633 0.068 -4.688 74 H SER 10 HN SER 10 7.921 2.834 -1.686 75 HA SER 10 HA SER 10 8.117 5.269 -2.986 76 HB2 SER 10 HB2 SER 10 5.719 5.212 -3.285 77 HB3 SER 10 HB1 SER 10 6.349 3.574 -3.436 78 HG SER 10 HG SER 10 5.765 3.428 -1.098 79 H ASP 11 HN ASP 11 6.716 4.664 0.247 80 HA ASP 11 HA ASP 11 6.051 7.397 0.680 81 HB2 ASP 11 HB2 ASP 11 6.254 5.024 2.515 82 HB3 ASP 11 HB1 ASP 11 5.936 6.638 3.142 83 H ARG 12 HN ARG 12 8.812 5.404 1.797 84 HA ARG 12 HA ARG 12 10.040 7.426 3.331 85 HB2 ARG 12 HB2 ARG 12 11.323 5.121 1.863 86 HB3 ARG 12 HB1 ARG 12 12.119 6.112 3.075 87 HG2 ARG 12 HG2 ARG 12 10.472 5.356 4.737 88 HG3 ARG 12 HG1 ARG 12 9.749 4.312 3.514 89 HD2 ARG 12 HD2 ARG 12 12.598 4.160 4.498 90 HD3 ARG 12 HD1 ARG 12 11.289 3.085 4.981 91 HE ARG 12 HE ARG 12 11.500 1.966 2.986 92 HH11 ARG 12 HH11 ARG 12 13.505 4.839 2.872 93 HH12 ARG 12 HH12 ARG 12 14.164 4.456 1.319 94 HH21 ARG 12 HH21 ARG 12 12.394 1.469 0.955 95 HH22 ARG 12 HH22 ARG 12 13.539 2.550 0.237 96 H LYS 13 HN LYS 13 10.721 6.383 0.006 97 HA LYS 13 HA LYS 13 12.684 8.318 -0.555 98 HB2 LYS 13 HB2 LYS 13 10.920 6.631 -2.312 99 HB3 LYS 13 HB1 LYS 13 12.105 7.747 -2.978 100 HG2 LYS 13 HG2 LYS 13 13.904 6.525 -2.158 101 HG3 LYS 13 HG1 LYS 13 12.913 5.679 -0.972 102 HD2 LYS 13 HD2 LYS 13 13.669 4.339 -2.997 103 HD3 LYS 13 HD1 LYS 13 11.955 4.285 -2.603 104 HE2 LYS 13 HE2 LYS 13 13.019 6.247 -4.608 105 HE3 LYS 13 HE1 LYS 13 12.653 4.584 -5.065 106 HZ1 LYS 13 HZ1 LYS 13 10.607 5.378 -5.414 107 HZ2 LYS 13 HZ2 LYS 13 10.859 6.769 -4.490 108 HZ3 LYS 13 HZ3 LYS 13 10.428 5.319 -3.732 109 H LYS 14 HN LYS 14 9.268 8.210 -1.589 110 HA LYS 14 HA LYS 14 9.240 10.678 -2.892 111 HB2 LYS 14 HB2 LYS 14 7.440 9.038 -3.148 112 HB3 LYS 14 HB1 LYS 14 6.970 9.266 -1.470 113 HG2 LYS 14 HG2 LYS 14 5.419 10.499 -2.705 114 HG3 LYS 14 HG1 LYS 14 6.550 11.700 -2.078 115 HD2 LYS 14 HD2 LYS 14 7.774 11.441 -4.315 116 HD3 LYS 14 HD1 LYS 14 6.317 10.617 -4.868 117 HE2 LYS 14 HE2 LYS 14 6.261 12.990 -5.453 118 HE3 LYS 14 HE1 LYS 14 4.976 12.574 -4.321 119 HZ1 LYS 14 HZ1 LYS 14 5.839 14.305 -3.104 120 H ALA 15 HN ALA 15 8.190 9.931 0.442 121 HA ALA 15 HA ALA 15 7.480 12.484 1.239 122 HB1 ALA 15 HB1 ALA 15 8.751 10.325 2.914 123 HB2 ALA 15 HB2 ALA 15 7.029 10.511 2.578 124 HB3 ALA 15 HB3 ALA 15 7.878 11.727 3.534 125 H ASN 16 HN ASN 16 10.682 10.949 1.509 126 HA ASN 16 HA ASN 16 11.939 13.225 2.669 127 HB2 ASN 16 HB2 ASN 16 12.838 11.010 3.051 128 HB3 ASN 16 HB1 ASN 16 13.095 10.775 1.325 129 HD21 ASN 16 HD21 ASN 16 15.129 10.963 0.748 130 HD22 ASN 16 HD22 ASN 16 16.305 12.000 1.473 131 H GLN 17 HN GLN 17 11.959 11.881 -0.626 132 HA GLN 17 HA GLN 17 13.718 13.785 -1.739 133 HB2 GLN 17 HB2 GLN 17 13.128 11.537 -2.704 134 HB3 GLN 17 HB1 GLN 17 11.587 12.221 -3.199 135 HG2 GLN 17 HG2 GLN 17 13.128 12.181 -5.054 136 HG3 GLN 17 HG1 GLN 17 12.758 13.846 -4.599 137 HE21 GLN 17 HE21 GLN 17 14.470 15.090 -4.797 138 HE22 GLN 17 HE22 GLN 17 16.095 14.661 -4.401 139 H ASP 18 HN ASP 18 10.155 13.605 -1.827 140 HA ASP 18 HA ASP 18 9.706 15.895 -3.370 141 HB2 ASP 18 HB2 ASP 18 7.939 14.675 -1.232 142 HB3 ASP 18 HB1 ASP 18 7.416 15.861 -2.426 143 HN1 NH2 19 HN1 NH2 19 9.527 15.584 0.179 144 HN2 NH2 19 HN2 NH2 19 9.826 17.254 0.507 Start of MODEL 5 1 H1 PHE 1 HT1 PHE 1 -0.893 -8.665 -0.767 2 H2 PHE 1 HT2 PHE 1 -2.212 -7.663 -1.099 3 H3 PHE 1 HT3 PHE 1 -2.426 -9.049 -0.158 4 HA PHE 1 HA PHE 1 -2.335 -6.845 1.042 5 HB2 PHE 1 HB2 PHE 1 -0.860 -7.908 2.861 6 HB3 PHE 1 HB1 PHE 1 -2.286 -8.794 2.345 7 HD1 PHE 1 HD1 PHE 1 1.280 -8.540 1.198 8 HD2 PHE 1 HD2 PHE 1 -1.983 -11.060 2.266 9 HE1 PHE 1 HE1 PHE 1 2.663 -10.520 0.745 10 HE2 PHE 1 HE2 PHE 1 -0.601 -13.043 1.815 11 HZ PHE 1 HZ PHE 1 1.725 -12.776 1.053 12 H GLY 2 HN GLY 2 -0.901 -5.987 -1.121 13 HA2 GLY 2 HA2 GLY 2 1.844 -5.588 -0.813 14 HA3 GLY 2 HA1 GLY 2 0.771 -4.539 -1.717 15 H GLY 3 HN GLY 3 -0.799 -3.970 0.803 16 HA2 GLY 3 HA2 GLY 3 0.176 -1.529 1.490 17 HA3 GLY 3 HA1 GLY 3 -0.774 -2.517 2.585 18 H PHE 4 HN PHE 4 1.115 -4.588 3.076 19 HA PHE 4 HA PHE 4 2.602 -3.451 5.158 20 HB2 PHE 4 HB2 PHE 4 1.919 -5.881 4.903 21 HB3 PHE 4 HB1 PHE 4 3.269 -6.065 3.793 22 HD1 PHE 4 HD2 PHE 4 4.253 -3.747 6.222 23 HD2 PHE 4 HD1 PHE 4 3.582 -7.916 5.672 24 HE1 PHE 4 HE2 PHE 4 5.729 -4.234 8.128 25 HE2 PHE 4 HE1 PHE 4 5.056 -8.407 7.578 26 HZ PHE 4 HZ PHE 4 6.131 -6.566 8.809 27 H THR 5 HN THR 5 3.899 -4.853 2.138 28 HA THR 5 HA THR 5 6.487 -3.750 2.446 29 HB THR 5 HB THR 5 6.764 -4.239 -0.003 30 HG1 THR 5 HG1 THR 5 4.760 -4.057 -0.866 31 HG21 THR 5 HG21 THR 5 5.939 -6.801 0.484 32 HG22 THR 5 HG22 THR 5 6.087 -6.148 2.115 33 HG23 THR 5 HG23 THR 5 7.470 -6.112 1.021 34 H GLY 6 HN GLY 6 3.534 -2.516 1.045 35 HA2 GLY 6 HA2 GLY 6 4.462 -0.471 -0.569 36 HA3 GLY 6 HA1 GLY 6 2.941 -0.438 0.308 37 H LYS 7 HN LYS 7 4.212 -0.536 2.967 38 HA LYS 7 HA LYS 7 4.518 2.240 3.376 39 HB2 LYS 7 HB2 LYS 7 3.776 0.913 5.222 40 HB3 LYS 7 HB1 LYS 7 5.202 -0.115 5.139 41 HG2 LYS 7 HG2 LYS 7 5.415 1.382 7.006 42 HG3 LYS 7 HG1 LYS 7 6.596 1.822 5.774 43 HD2 LYS 7 HD2 LYS 7 4.763 3.486 4.981 44 HD3 LYS 7 HD1 LYS 7 4.094 3.249 6.596 45 HE2 LYS 7 HE2 LYS 7 5.507 5.165 6.685 46 HE3 LYS 7 HE1 LYS 7 6.344 3.856 7.516 47 HZ1 LYS 7 HZ1 LYS 7 7.684 3.589 5.455 48 H ARG 8 HN ARG 8 6.886 -0.383 3.108 49 HA ARG 8 HA ARG 8 9.182 1.126 3.693 50 HB2 ARG 8 HB2 ARG 8 9.031 -1.382 3.590 51 HB3 ARG 8 HB1 ARG 8 9.016 -1.256 1.839 52 HG2 ARG 8 HG2 ARG 8 11.227 -1.291 1.840 53 HG3 ARG 8 HG1 ARG 8 11.238 0.226 2.740 54 HD2 ARG 8 HD2 ARG 8 12.537 -1.452 3.915 55 HD3 ARG 8 HD1 ARG 8 11.103 -1.033 4.847 56 HE ARG 8 HE ARG 8 10.431 -3.202 4.682 57 HH11 ARG 8 HH11 ARG 8 12.754 -2.621 2.128 58 HH12 ARG 8 HH12 ARG 8 12.788 -4.275 1.618 59 HH21 ARG 8 HH21 ARG 8 10.484 -5.375 4.010 60 HH22 ARG 8 HH22 ARG 8 11.502 -5.840 2.687 61 H LYS 9 HN LYS 9 7.507 0.500 0.632 62 HA LYS 9 HA LYS 9 9.415 1.869 -0.992 63 HB2 LYS 9 HB2 LYS 9 6.515 1.315 -1.649 64 HB3 LYS 9 HB1 LYS 9 7.808 1.664 -2.785 65 HG2 LYS 9 HG2 LYS 9 8.917 -0.445 -2.096 66 HG3 LYS 9 HG1 LYS 9 7.512 -0.801 -1.089 67 HD2 LYS 9 HD2 LYS 9 6.075 -0.740 -3.076 68 HD3 LYS 9 HD1 LYS 9 7.486 -0.397 -4.079 69 HE2 LYS 9 HE2 LYS 9 8.478 -2.524 -3.424 70 HE3 LYS 9 HE1 LYS 9 7.087 -2.867 -2.399 71 HZ1 LYS 9 HZ1 LYS 9 6.469 -3.987 -4.250 72 HZ2 LYS 9 HZ2 LYS 9 7.334 -2.989 -5.304 73 HZ3 LYS 9 HZ3 LYS 9 5.845 -2.475 -4.688 74 H SER 10 HN SER 10 6.260 2.764 0.368 75 HA SER 10 HA SER 10 6.000 5.276 -0.795 76 HB2 SER 10 HB2 SER 10 4.452 5.798 1.068 77 HB3 SER 10 HB1 SER 10 4.143 4.213 0.361 78 HG SER 10 HG SER 10 4.199 4.341 2.730 79 H ASP 11 HN ASP 11 7.305 4.521 2.443 80 HA ASP 11 HA ASP 11 8.020 7.163 3.072 81 HB2 ASP 11 HB2 ASP 11 9.069 4.534 4.120 82 HB3 ASP 11 HB1 ASP 11 9.552 6.095 4.775 83 H ARG 12 HN ARG 12 9.851 4.609 1.422 84 HA ARG 12 HA ARG 12 12.333 5.949 1.441 85 HB2 ARG 12 HB2 ARG 12 11.190 3.645 -0.014 86 HB3 ARG 12 HB1 ARG 12 12.574 4.427 -0.760 87 HG2 ARG 12 HG2 ARG 12 12.619 3.553 2.107 88 HG3 ARG 12 HG1 ARG 12 13.009 2.448 0.789 89 HD2 ARG 12 HD2 ARG 12 15.066 3.343 1.562 90 HD3 ARG 12 HD1 ARG 12 14.717 4.123 0.022 91 HE ARG 12 HE ARG 12 13.799 5.636 2.275 92 HH11 ARG 12 HH11 ARG 12 16.596 4.933 0.288 93 HH12 ARG 12 HH12 ARG 12 17.393 6.420 0.675 94 HH21 ARG 12 HH21 ARG 12 14.837 7.596 2.760 95 HH22 ARG 12 HH22 ARG 12 16.394 7.935 2.080 96 H LYS 13 HN LYS 13 9.785 5.839 -1.032 97 HA LYS 13 HA LYS 13 11.220 7.648 -2.751 98 HB2 LYS 13 HB2 LYS 13 8.927 5.915 -2.962 99 HB3 LYS 13 HB1 LYS 13 8.557 7.504 -3.618 100 HG2 LYS 13 HG2 LYS 13 10.078 7.322 -5.307 101 HG3 LYS 13 HG1 LYS 13 11.124 6.232 -4.397 102 HD2 LYS 13 HD2 LYS 13 8.408 5.429 -5.422 103 HD3 LYS 13 HD1 LYS 13 9.891 5.205 -6.352 104 HE2 LYS 13 HE2 LYS 13 9.239 4.010 -3.658 105 HE3 LYS 13 HE1 LYS 13 9.348 3.156 -5.195 106 HZ1 LYS 13 HZ1 LYS 13 11.372 2.752 -4.141 107 HZ2 LYS 13 HZ2 LYS 13 11.535 4.347 -3.600 108 HZ3 LYS 13 HZ3 LYS 13 11.738 3.984 -5.240 109 H LYS 14 HN LYS 14 8.271 7.882 -0.782 110 HA LYS 14 HA LYS 14 7.636 10.527 -1.436 111 HB2 LYS 14 HB2 LYS 14 6.207 8.816 -0.205 112 HB3 LYS 14 HB1 LYS 14 7.090 9.266 1.246 113 HG2 LYS 14 HG2 LYS 14 6.222 11.670 0.090 114 HG3 LYS 14 HG1 LYS 14 4.859 10.556 -0.004 115 HD2 LYS 14 HD2 LYS 14 4.629 11.620 2.081 116 HD3 LYS 14 HD1 LYS 14 5.321 10.040 2.453 117 HE2 LYS 14 HE2 LYS 14 6.409 11.853 3.712 118 HE3 LYS 14 HE1 LYS 14 7.530 11.018 2.638 119 HZ1 LYS 14 HZ1 LYS 14 6.380 13.320 1.410 120 H ALA 15 HN ALA 15 9.825 9.217 1.027 121 HA ALA 15 HA ALA 15 10.265 11.446 2.587 122 HB1 ALA 15 HB1 ALA 15 11.347 9.595 3.390 123 HB2 ALA 15 HB2 ALA 15 12.700 10.495 2.709 124 HB3 ALA 15 HB3 ALA 15 11.998 9.150 1.812 125 H ASN 16 HN ASN 16 11.948 10.615 -0.461 126 HA ASN 16 HA ASN 16 13.521 12.994 -0.485 127 HB2 ASN 16 HB2 ASN 16 12.780 11.146 -2.771 128 HB3 ASN 16 HB1 ASN 16 14.021 12.389 -2.832 129 HD21 ASN 16 HD21 ASN 16 13.554 9.187 -2.508 130 HD22 ASN 16 HD22 ASN 16 14.982 8.760 -1.634 131 H GLN 17 HN GLN 17 10.625 11.991 -2.307 132 HA GLN 17 HA GLN 17 10.188 14.755 -3.155 133 HB2 GLN 17 HB2 GLN 17 10.128 12.945 -4.842 134 HB3 GLN 17 HB1 GLN 17 8.758 12.234 -4.002 135 HG2 GLN 17 HG2 GLN 17 7.398 14.149 -4.496 136 HG3 GLN 17 HG1 GLN 17 8.773 14.996 -5.196 137 HE21 GLN 17 HE21 GLN 17 8.940 11.745 -6.025 138 HE22 GLN 17 HE22 GLN 17 8.195 11.842 -7.578 139 H ASP 18 HN ASP 18 9.743 14.872 -0.621 140 HA ASP 18 HA ASP 18 7.017 14.181 0.067 141 HB2 ASP 18 HB2 ASP 18 9.406 15.136 1.522 142 HB3 ASP 18 HB1 ASP 18 7.873 15.729 2.147 143 HN1 NH2 19 HN1 NH2 19 5.635 15.395 -1.141 144 HN2 NH2 19 HN2 NH2 19 5.562 17.120 -1.093 Start of MODEL 6 1 H1 PHE 1 HT1 PHE 1 -6.462 -3.755 4.641 2 H2 PHE 1 HT2 PHE 1 -5.915 -4.814 3.440 3 H3 PHE 1 HT3 PHE 1 -6.202 -3.189 3.069 4 HA PHE 1 HA PHE 1 -4.390 -2.453 4.365 5 HB2 PHE 1 HB2 PHE 1 -3.021 -4.068 5.659 6 HB3 PHE 1 HB1 PHE 1 -4.680 -3.979 6.234 7 HD1 PHE 1 HD2 PHE 1 -2.461 -6.002 4.022 8 HD2 PHE 1 HD1 PHE 1 -5.900 -5.926 6.531 9 HE1 PHE 1 HE2 PHE 1 -2.659 -8.444 3.818 10 HE2 PHE 1 HE1 PHE 1 -6.098 -8.371 6.335 11 HZ PHE 1 HZ PHE 1 -4.479 -9.632 4.974 12 H GLY 2 HN GLY 2 -2.494 -2.110 3.304 13 HA2 GLY 2 HA2 GLY 2 -2.085 -3.601 0.850 14 HA3 GLY 2 HA1 GLY 2 -1.212 -2.161 1.356 15 H GLY 3 HN GLY 3 0.707 -3.281 0.602 16 HA2 GLY 3 HA2 GLY 3 1.585 -5.547 2.238 17 HA3 GLY 3 HA1 GLY 3 2.360 -4.966 0.772 18 H PHE 4 HN PHE 4 3.200 -5.466 3.721 19 HA PHE 4 HA PHE 4 4.005 -2.956 4.767 20 HB2 PHE 4 HB2 PHE 4 4.658 -5.801 5.352 21 HB3 PHE 4 HB1 PHE 4 5.775 -4.579 5.944 22 HD1 PHE 4 HD1 PHE 4 2.043 -4.860 5.759 23 HD2 PHE 4 HD2 PHE 4 5.488 -4.158 8.161 24 HE1 PHE 4 HE1 PHE 4 0.599 -4.476 7.715 25 HE2 PHE 4 HE2 PHE 4 4.052 -3.775 10.120 26 HZ PHE 4 HZ PHE 4 1.603 -3.933 9.898 27 H THR 5 HN THR 5 6.050 -5.521 3.361 28 HA THR 5 HA THR 5 8.340 -3.927 3.074 29 HB THR 5 HB THR 5 9.163 -5.654 1.500 30 HG1 THR 5 HG1 THR 5 6.659 -6.951 1.898 31 HG21 THR 5 HG21 THR 5 8.046 -6.285 4.173 32 HG22 THR 5 HG22 THR 5 9.712 -6.348 3.598 33 HG23 THR 5 HG23 THR 5 8.588 -7.644 3.189 34 H GLY 6 HN GLY 6 5.667 -4.571 0.839 35 HA2 GLY 6 HA2 GLY 6 6.717 -3.449 -1.483 36 HA3 GLY 6 HA1 GLY 6 5.009 -3.493 -1.077 37 H LYS 7 HN LYS 7 5.261 -1.846 1.317 38 HA LYS 7 HA LYS 7 5.395 0.748 -0.008 39 HB2 LYS 7 HB2 LYS 7 4.139 -0.286 2.477 40 HB3 LYS 7 HB1 LYS 7 4.587 1.409 2.445 41 HG2 LYS 7 HG2 LYS 7 3.300 1.202 0.082 42 HG3 LYS 7 HG1 LYS 7 2.440 -0.010 1.035 43 HD2 LYS 7 HD2 LYS 7 1.215 1.851 1.564 44 HD3 LYS 7 HD1 LYS 7 2.426 1.908 2.843 45 HE2 LYS 7 HE2 LYS 7 2.526 3.445 0.246 46 HE3 LYS 7 HE1 LYS 7 2.067 4.108 1.809 47 HZ1 LYS 7 HZ1 LYS 7 4.733 2.945 1.622 48 H ARG 8 HN ARG 8 7.903 -0.563 0.491 49 HA ARG 8 HA ARG 8 9.029 0.926 2.723 50 HB2 ARG 8 HB2 ARG 8 9.730 -1.379 2.541 51 HB3 ARG 8 HB1 ARG 8 10.250 -1.132 0.879 52 HG2 ARG 8 HG2 ARG 8 12.020 0.332 1.602 53 HG3 ARG 8 HG1 ARG 8 11.461 0.240 3.272 54 HD2 ARG 8 HD2 ARG 8 12.482 -2.074 1.628 55 HD3 ARG 8 HD1 ARG 8 13.404 -1.206 2.854 56 HE ARG 8 HE ARG 8 11.033 -2.154 4.015 57 HH11 ARG 8 HH11 ARG 8 14.049 -3.375 2.724 58 HH12 ARG 8 HH12 ARG 8 14.044 -4.790 3.720 59 HH21 ARG 8 HH21 ARG 8 11.031 -4.011 5.329 60 HH22 ARG 8 HH22 ARG 8 12.328 -5.153 5.202 61 H LYS 9 HN LYS 9 9.892 0.441 -0.707 62 HA LYS 9 HA LYS 9 11.577 2.741 -0.761 63 HB2 LYS 9 HB2 LYS 9 11.754 2.296 -3.182 64 HB3 LYS 9 HB1 LYS 9 12.070 0.875 -2.200 65 HG2 LYS 9 HG2 LYS 9 9.829 0.033 -2.679 66 HG3 LYS 9 HG1 LYS 9 9.497 1.465 -3.656 67 HD2 LYS 9 HD2 LYS 9 11.357 0.854 -5.149 68 HD3 LYS 9 HD1 LYS 9 11.640 -0.595 -4.184 69 HE2 LYS 9 HE2 LYS 9 10.364 -1.137 -6.175 70 HE3 LYS 9 HE1 LYS 9 9.385 -1.392 -4.733 71 HZ1 LYS 9 HZ1 LYS 9 8.176 0.577 -5.154 72 HZ2 LYS 9 HZ2 LYS 9 8.249 -0.247 -6.628 73 HZ3 LYS 9 HZ3 LYS 9 9.252 1.087 -6.357 74 H SER 10 HN SER 10 8.291 2.111 -1.942 75 HA SER 10 HA SER 10 7.898 4.464 -3.380 76 HB2 SER 10 HB2 SER 10 5.462 4.074 -2.985 77 HB3 SER 10 HB1 SER 10 6.321 2.646 -3.559 78 HG SER 10 HG SER 10 5.960 1.678 -1.708 79 H ASP 11 HN ASP 11 6.914 3.822 -0.014 80 HA ASP 11 HA ASP 11 6.136 6.514 0.467 81 HB2 ASP 11 HB2 ASP 11 6.473 4.093 2.202 82 HB3 ASP 11 HB1 ASP 11 6.188 5.674 2.928 83 H ARG 12 HN ARG 12 9.142 4.732 1.073 84 HA ARG 12 HA ARG 12 10.366 6.504 2.833 85 HB2 ARG 12 HB2 ARG 12 11.387 4.535 0.843 86 HB3 ARG 12 HB1 ARG 12 12.529 5.670 1.546 87 HG2 ARG 12 HG2 ARG 12 10.727 3.916 3.195 88 HG3 ARG 12 HG1 ARG 12 12.354 3.448 2.698 89 HD2 ARG 12 HD2 ARG 12 13.214 5.502 3.806 90 HD3 ARG 12 HD1 ARG 12 11.584 5.816 4.399 91 HE ARG 12 HE ARG 12 12.269 3.236 5.185 92 HH11 ARG 12 HH11 ARG 12 13.330 6.513 5.805 93 HH12 ARG 12 HH12 ARG 12 13.908 6.156 7.397 94 HH21 ARG 12 HH21 ARG 12 13.038 2.772 7.289 95 HH22 ARG 12 HH22 ARG 12 13.745 4.037 8.238 96 H LYS 13 HN LYS 13 10.519 6.523 -0.733 97 HA LYS 13 HA LYS 13 12.059 8.934 -0.789 98 HB2 LYS 13 HB2 LYS 13 10.491 7.639 -3.023 99 HB3 LYS 13 HB1 LYS 13 11.687 8.915 -3.213 100 HG2 LYS 13 HG2 LYS 13 13.358 7.326 -2.179 101 HG3 LYS 13 HG1 LYS 13 12.135 6.069 -2.358 102 HD2 LYS 13 HD2 LYS 13 13.320 7.723 -4.590 103 HD3 LYS 13 HD1 LYS 13 13.720 6.048 -4.220 104 HE2 LYS 13 HE2 LYS 13 12.211 5.934 -6.012 105 HE3 LYS 13 HE1 LYS 13 11.256 5.535 -4.587 106 HZ1 LYS 13 HZ1 LYS 13 10.506 7.316 -6.411 107 HZ2 LYS 13 HZ2 LYS 13 11.308 8.346 -5.334 108 HZ3 LYS 13 HZ3 LYS 13 10.019 7.391 -4.792 109 H LYS 14 HN LYS 14 8.629 8.200 -1.381 110 HA LYS 14 HA LYS 14 7.870 10.818 -2.052 111 HB2 LYS 14 HB2 LYS 14 6.288 8.502 -0.968 112 HB3 LYS 14 HB1 LYS 14 5.543 10.044 -1.362 113 HG2 LYS 14 HG2 LYS 14 6.915 8.130 -3.229 114 HG3 LYS 14 HG1 LYS 14 5.217 8.602 -3.210 115 HD2 LYS 14 HD2 LYS 14 7.591 10.289 -3.987 116 HD3 LYS 14 HD1 LYS 14 6.269 9.749 -5.019 117 HE2 LYS 14 HE2 LYS 14 5.375 11.765 -4.615 118 HE3 LYS 14 HE1 LYS 14 4.940 11.097 -3.043 119 HZ1 LYS 14 HZ1 LYS 14 7.566 12.302 -3.212 120 H ALA 15 HN ALA 15 8.560 9.439 1.052 121 HA ALA 15 HA ALA 15 6.965 11.211 2.595 122 HB1 ALA 15 HB1 ALA 15 9.359 9.526 3.289 123 HB2 ALA 15 HB2 ALA 15 7.660 9.210 3.644 124 HB3 ALA 15 HB3 ALA 15 8.505 10.516 4.473 125 H ASN 16 HN ASN 16 10.519 11.178 2.167 126 HA ASN 16 HA ASN 16 10.601 13.996 2.943 127 HB2 ASN 16 HB2 ASN 16 13.032 13.672 3.146 128 HB3 ASN 16 HB1 ASN 16 12.135 12.500 4.105 129 HD21 ASN 16 HD21 ASN 16 14.722 12.838 2.165 130 HD22 ASN 16 HD22 ASN 16 14.856 11.229 1.551 131 H GLN 17 HN GLN 17 11.539 11.912 0.217 132 HA GLN 17 HA GLN 17 12.605 14.148 -1.275 133 HB2 GLN 17 HB2 GLN 17 12.151 11.303 -2.183 134 HB3 GLN 17 HB1 GLN 17 13.116 12.519 -3.005 135 HG2 GLN 17 HG2 GLN 17 13.701 11.343 -0.298 136 HG3 GLN 17 HG1 GLN 17 14.495 10.909 -1.809 137 HE21 GLN 17 HE21 GLN 17 16.407 11.812 -2.075 138 HE22 GLN 17 HE22 GLN 17 16.907 13.343 -1.449 139 H ASP 18 HN ASP 18 9.602 14.072 -0.653 140 HA ASP 18 HA ASP 18 8.409 13.741 -3.268 141 HB2 ASP 18 HB2 ASP 18 7.417 13.887 -0.611 142 HB3 ASP 18 HB1 ASP 18 6.700 15.224 -1.497 143 HN1 NH2 19 HN1 NH2 19 8.936 16.501 -1.088 144 HN2 NH2 19 HN2 NH2 19 8.925 17.698 -2.334 Start of MODEL 7 1 H1 PHE 1 HT1 PHE 1 0.772 -10.104 1.350 2 H2 PHE 1 HT2 PHE 1 1.481 -8.598 1.047 3 H3 PHE 1 HT3 PHE 1 0.407 -9.267 -0.072 4 HA PHE 1 HA PHE 1 -0.922 -7.733 0.968 5 HB2 PHE 1 HB2 PHE 1 -1.150 -10.432 2.287 6 HB3 PHE 1 HB1 PHE 1 -2.314 -9.155 2.619 7 HD1 PHE 1 HD2 PHE 1 -0.707 -10.701 -0.397 8 HD2 PHE 1 HD1 PHE 1 -4.272 -9.293 1.456 9 HE1 PHE 1 HE2 PHE 1 -1.994 -11.356 -2.385 10 HE2 PHE 1 HE1 PHE 1 -5.567 -9.955 -0.530 11 HZ PHE 1 HZ PHE 1 -4.427 -10.985 -2.455 12 H GLY 2 HN GLY 2 1.462 -6.935 2.052 13 HA2 GLY 2 HA2 GLY 2 1.404 -7.056 4.939 14 HA3 GLY 2 HA1 GLY 2 2.519 -6.125 3.954 15 H GLY 3 HN GLY 3 2.008 -4.634 5.881 16 HA2 GLY 3 HA2 GLY 3 -0.505 -3.304 5.984 17 HA3 GLY 3 HA1 GLY 3 1.003 -2.725 6.685 18 H PHE 4 HN PHE 4 2.653 -2.118 4.792 19 HA PHE 4 HA PHE 4 1.186 -0.211 3.116 20 HB2 PHE 4 HB2 PHE 4 4.051 -0.253 4.062 21 HB3 PHE 4 HB1 PHE 4 3.445 0.900 2.887 22 HD1 PHE 4 HD2 PHE 4 2.805 -0.356 6.327 23 HD2 PHE 4 HD1 PHE 4 2.545 2.914 3.612 24 HE1 PHE 4 HE2 PHE 4 2.073 1.105 8.164 25 HE2 PHE 4 HE1 PHE 4 1.817 4.382 5.447 26 HZ PHE 4 HZ PHE 4 1.579 3.479 7.727 27 H THR 5 HN THR 5 1.861 -3.182 2.612 28 HA THR 5 HA THR 5 2.769 -4.501 0.963 29 HB THR 5 HB THR 5 0.557 -3.870 0.156 30 HG1 THR 5 HG1 THR 5 0.895 -4.457 -1.960 31 HG21 THR 5 HG21 THR 5 1.826 -1.640 -1.432 32 HG22 THR 5 HG22 THR 5 1.039 -1.388 0.124 33 HG23 THR 5 HG23 THR 5 0.107 -2.002 -1.237 34 H GLY 6 HN GLY 6 3.190 -3.224 -1.834 35 HA2 GLY 6 HA2 GLY 6 6.015 -3.053 -1.661 36 HA3 GLY 6 HA1 GLY 6 5.043 -2.742 -3.087 37 H LYS 7 HN LYS 7 3.567 -0.570 -1.426 38 HA LYS 7 HA LYS 7 5.225 1.558 -2.332 39 HB2 LYS 7 HB2 LYS 7 3.529 3.065 -1.356 40 HB3 LYS 7 HB1 LYS 7 2.841 1.852 -2.420 41 HG2 LYS 7 HG2 LYS 7 1.379 2.043 -0.590 42 HG3 LYS 7 HG1 LYS 7 2.258 0.537 -0.363 43 HD2 LYS 7 HD2 LYS 7 2.071 1.716 1.742 44 HD3 LYS 7 HD1 LYS 7 3.753 1.662 1.232 45 HE2 LYS 7 HE2 LYS 7 2.665 4.023 0.152 46 HE3 LYS 7 HE1 LYS 7 2.103 3.930 1.818 47 HZ1 LYS 7 HZ1 LYS 7 4.727 3.404 2.069 48 H ARG 8 HN ARG 8 5.357 -0.270 0.495 49 HA ARG 8 HA ARG 8 5.940 1.513 2.512 50 HB2 ARG 8 HB2 ARG 8 6.049 -1.188 2.214 51 HB3 ARG 8 HB1 ARG 8 7.757 -0.810 2.301 52 HG2 ARG 8 HG2 ARG 8 5.742 0.023 4.369 53 HG3 ARG 8 HG1 ARG 8 6.726 -1.436 4.467 54 HD2 ARG 8 HD2 ARG 8 7.865 0.155 5.759 55 HD3 ARG 8 HD1 ARG 8 8.736 0.094 4.231 56 HE ARG 8 HE ARG 8 8.228 2.284 3.919 57 HH11 ARG 8 HH11 ARG 8 5.976 0.999 6.266 58 HH12 ARG 8 HH12 ARG 8 5.137 2.498 6.467 59 HH21 ARG 8 HH21 ARG 8 7.118 4.262 4.184 60 HH22 ARG 8 HH22 ARG 8 5.782 4.351 5.281 61 H LYS 9 HN LYS 9 8.185 0.182 0.096 62 HA LYS 9 HA LYS 9 10.452 1.661 0.922 63 HB2 LYS 9 HB2 LYS 9 11.466 0.914 -1.185 64 HB3 LYS 9 HB1 LYS 9 10.659 -0.409 -0.355 65 HG2 LYS 9 HG2 LYS 9 9.723 -0.849 -2.326 66 HG3 LYS 9 HG1 LYS 9 8.693 0.544 -1.998 67 HD2 LYS 9 HD2 LYS 9 10.291 1.995 -3.169 68 HD3 LYS 9 HD1 LYS 9 11.301 0.589 -3.511 69 HE2 LYS 9 HE2 LYS 9 9.914 1.208 -5.432 70 HE3 LYS 9 HE1 LYS 9 9.525 -0.401 -4.830 71 HZ1 LYS 9 HZ1 LYS 9 7.900 1.999 -4.876 72 HZ2 LYS 9 HZ2 LYS 9 7.783 1.085 -3.460 73 HZ3 LYS 9 HZ3 LYS 9 7.435 0.377 -4.954 74 H SER 10 HN SER 10 7.974 2.289 -1.561 75 HA SER 10 HA SER 10 9.223 4.549 -2.709 76 HB2 SER 10 HB2 SER 10 7.054 5.066 -3.705 77 HB3 SER 10 HB1 SER 10 7.359 3.336 -3.812 78 HG SER 10 HG SER 10 5.734 4.634 -1.884 79 H ASP 11 HN ASP 11 6.966 4.230 0.005 80 HA ASP 11 HA ASP 11 6.459 6.966 0.385 81 HB2 ASP 11 HB2 ASP 11 6.423 4.674 2.352 82 HB3 ASP 11 HB1 ASP 11 5.903 6.305 2.755 83 H ARG 12 HN ARG 12 8.941 4.841 1.788 84 HA ARG 12 HA ARG 12 10.076 6.698 3.529 85 HB2 ARG 12 HB2 ARG 12 11.408 4.429 2.053 86 HB3 ARG 12 HB1 ARG 12 12.125 5.307 3.400 87 HG2 ARG 12 HG2 ARG 12 9.706 4.566 4.428 88 HG3 ARG 12 HG1 ARG 12 10.107 3.197 3.390 89 HD2 ARG 12 HD2 ARG 12 11.930 4.371 5.481 90 HD3 ARG 12 HD1 ARG 12 10.921 2.947 5.718 91 HE ARG 12 HE ARG 12 13.430 3.076 4.353 92 HH11 ARG 12 HH11 ARG 12 10.378 1.364 4.449 93 HH12 ARG 12 HH12 ARG 12 11.026 -0.086 3.766 94 HH21 ARG 12 HH21 ARG 12 14.285 1.157 3.461 95 HH22 ARG 12 HH22 ARG 12 13.248 -0.206 3.206 96 H LYS 13 HN LYS 13 10.804 6.091 0.099 97 HA LYS 13 HA LYS 13 12.899 8.057 0.059 98 HB2 LYS 13 HB2 LYS 13 12.793 6.113 -1.526 99 HB3 LYS 13 HB1 LYS 13 11.443 6.911 -2.324 100 HG2 LYS 13 HG2 LYS 13 12.875 8.828 -2.840 101 HG3 LYS 13 HG1 LYS 13 14.226 8.028 -2.041 102 HD2 LYS 13 HD2 LYS 13 14.612 7.562 -4.274 103 HD3 LYS 13 HD1 LYS 13 13.772 6.111 -3.729 104 HE2 LYS 13 HE2 LYS 13 12.526 8.444 -5.184 105 HE3 LYS 13 HE1 LYS 13 12.931 6.885 -5.893 106 HZ1 LYS 13 HZ1 LYS 13 10.685 6.716 -5.439 107 HZ2 LYS 13 HZ2 LYS 13 10.796 7.538 -3.967 108 HZ3 LYS 13 HZ3 LYS 13 11.379 5.955 -4.096 109 H LYS 14 HN LYS 14 9.530 7.978 -1.022 110 HA LYS 14 HA LYS 14 9.438 10.485 -2.251 111 HB2 LYS 14 HB2 LYS 14 7.698 8.577 -2.257 112 HB3 LYS 14 HB1 LYS 14 7.091 9.309 -0.779 113 HG2 LYS 14 HG2 LYS 14 5.777 10.133 -2.579 114 HG3 LYS 14 HG1 LYS 14 6.828 11.444 -2.051 115 HD2 LYS 14 HD2 LYS 14 8.384 10.914 -3.876 116 HD3 LYS 14 HD1 LYS 14 7.300 9.638 -4.418 117 HE2 LYS 14 HE2 LYS 14 6.875 11.496 -5.811 118 HE3 LYS 14 HE1 LYS 14 5.528 11.409 -4.682 119 HZ1 LYS 14 HZ1 LYS 14 6.052 13.598 -4.313 120 H ALA 15 HN ALA 15 9.010 9.609 1.161 121 HA ALA 15 HA ALA 15 7.815 11.747 2.284 122 HB1 ALA 15 HB1 ALA 15 9.272 9.658 3.257 123 HB2 ALA 15 HB2 ALA 15 8.546 10.931 4.238 124 HB3 ALA 15 HB3 ALA 15 10.242 11.042 3.763 125 H ASN 16 HN ASN 16 11.381 11.686 1.840 126 HA ASN 16 HA ASN 16 11.497 14.545 2.284 127 HB2 ASN 16 HB2 ASN 16 13.635 12.492 1.712 128 HB3 ASN 16 HB1 ASN 16 13.977 14.213 1.849 129 HD21 ASN 16 HD21 ASN 16 14.672 11.749 3.504 130 HD22 ASN 16 HD22 ASN 16 14.268 12.214 5.118 131 H GLN 17 HN GLN 17 11.900 12.312 -0.434 132 HA GLN 17 HA GLN 17 12.911 14.074 -2.330 133 HB2 GLN 17 HB2 GLN 17 12.818 11.690 -2.733 134 HB3 GLN 17 HB1 GLN 17 11.064 11.714 -2.710 135 HG2 GLN 17 HG2 GLN 17 11.031 13.037 -4.749 136 HG3 GLN 17 HG1 GLN 17 12.790 13.087 -4.757 137 HE21 GLN 17 HE21 GLN 17 10.007 11.325 -5.624 138 HE22 GLN 17 HE22 GLN 17 10.804 9.939 -6.276 139 H ASP 18 HN ASP 18 9.575 13.710 -1.216 140 HA ASP 18 HA ASP 18 8.831 16.248 -2.171 141 HB2 ASP 18 HB2 ASP 18 7.098 15.398 -3.873 142 HB3 ASP 18 HB1 ASP 18 8.780 15.486 -4.379 143 HN1 NH2 19 HN1 NH2 19 7.129 13.122 -1.903 144 HN2 NH2 19 HN2 NH2 19 6.006 13.652 -0.712 Start of MODEL 8 1 H1 PHE 1 HT1 PHE 1 -6.749 -7.648 1.635 2 H2 PHE 1 HT2 PHE 1 -5.883 -6.630 0.597 3 H3 PHE 1 HT3 PHE 1 -7.191 -6.023 1.478 4 HA PHE 1 HA PHE 1 -6.068 -6.137 3.502 5 HB2 PHE 1 HB2 PHE 1 -3.976 -7.325 3.801 6 HB3 PHE 1 HB1 PHE 1 -5.131 -8.403 3.028 7 HD1 PHE 1 HD2 PHE 1 -4.837 -9.082 0.702 8 HD2 PHE 1 HD1 PHE 1 -2.013 -6.572 2.653 9 HE1 PHE 1 HE2 PHE 1 -3.201 -9.539 -1.080 10 HE2 PHE 1 HE1 PHE 1 -0.376 -7.016 0.875 11 HZ PHE 1 HZ PHE 1 -0.968 -8.505 -0.993 12 H GLY 2 HN GLY 2 -5.029 -4.294 4.118 13 HA2 GLY 2 HA2 GLY 2 -3.979 -2.597 1.997 14 HA3 GLY 2 HA1 GLY 2 -4.343 -2.110 3.641 15 H GLY 3 HN GLY 3 -2.322 -4.880 2.894 16 HA2 GLY 3 HA2 GLY 3 -0.088 -3.551 4.237 17 HA3 GLY 3 HA1 GLY 3 -0.237 -5.276 3.942 18 H PHE 4 HN PHE 4 1.845 -3.103 3.280 19 HA PHE 4 HA PHE 4 2.425 -4.159 0.638 20 HB2 PHE 4 HB2 PHE 4 1.054 -1.824 0.690 21 HB3 PHE 4 HB1 PHE 4 2.702 -1.212 0.775 22 HD1 PHE 4 HD2 PHE 4 1.093 -4.024 -1.082 23 HD2 PHE 4 HD1 PHE 4 3.378 -0.438 -1.276 24 HE1 PHE 4 HE2 PHE 4 1.292 -4.290 -3.517 25 HE2 PHE 4 HE1 PHE 4 3.577 -0.696 -3.715 26 HZ PHE 4 HZ PHE 4 2.533 -2.624 -4.839 27 H THR 5 HN THR 5 4.273 -5.096 1.312 28 HA THR 5 HA THR 5 6.138 -4.012 3.118 29 HB THR 5 HB THR 5 7.698 -5.761 2.240 30 HG1 THR 5 HG1 THR 5 7.290 -6.487 0.300 31 HG21 THR 5 HG21 THR 5 5.196 -7.272 2.588 32 HG22 THR 5 HG22 THR 5 5.495 -6.048 3.821 33 HG23 THR 5 HG23 THR 5 6.689 -7.312 3.528 34 H GLY 6 HN GLY 6 5.986 -3.891 -0.422 35 HA2 GLY 6 HA2 GLY 6 8.509 -2.948 -1.047 36 HA3 GLY 6 HA1 GLY 6 7.050 -2.528 -1.928 37 H LYS 7 HN LYS 7 5.996 -1.260 0.637 38 HA LYS 7 HA LYS 7 6.488 1.386 0.080 39 HB2 LYS 7 HB2 LYS 7 5.579 -0.006 2.574 40 HB3 LYS 7 HB1 LYS 7 5.728 1.742 2.511 41 HG2 LYS 7 HG2 LYS 7 4.023 0.080 0.675 42 HG3 LYS 7 HG1 LYS 7 3.441 0.955 2.091 43 HD2 LYS 7 HD2 LYS 7 4.819 2.249 -0.264 44 HD3 LYS 7 HD1 LYS 7 3.070 2.141 -0.078 45 HE2 LYS 7 HE2 LYS 7 3.586 4.277 0.708 46 HE3 LYS 7 HE1 LYS 7 3.434 3.315 2.180 47 HZ1 LYS 7 HZ1 LYS 7 6.108 3.242 1.515 48 H ARG 8 HN ARG 8 8.421 -0.717 2.179 49 HA ARG 8 HA ARG 8 9.735 0.928 3.818 50 HB2 ARG 8 HB2 ARG 8 10.455 -1.370 3.625 51 HB3 ARG 8 HB1 ARG 8 11.061 -1.094 1.996 52 HG2 ARG 8 HG2 ARG 8 12.651 0.603 3.061 53 HG3 ARG 8 HG1 ARG 8 12.191 -0.117 4.603 54 HD2 ARG 8 HD2 ARG 8 13.181 -1.794 2.323 55 HD3 ARG 8 HD1 ARG 8 14.300 -0.983 3.413 56 HE ARG 8 HE ARG 8 12.381 -2.502 4.856 57 HH11 ARG 8 HH11 ARG 8 15.306 -2.786 2.964 58 HH12 ARG 8 HH12 ARG 8 15.813 -4.253 3.729 59 HH21 ARG 8 HH21 ARG 8 13.051 -4.454 5.866 60 HH22 ARG 8 HH22 ARG 8 14.535 -5.201 5.376 61 H LYS 9 HN LYS 9 11.086 0.457 0.552 62 HA LYS 9 HA LYS 9 12.637 2.845 0.737 63 HB2 LYS 9 HB2 LYS 9 13.214 0.707 -0.531 64 HB3 LYS 9 HB1 LYS 9 12.106 1.271 -1.772 65 HG2 LYS 9 HG2 LYS 9 14.066 3.277 -0.983 66 HG3 LYS 9 HG1 LYS 9 14.785 1.809 -1.641 67 HD2 LYS 9 HD2 LYS 9 12.637 3.457 -2.970 68 HD3 LYS 9 HD1 LYS 9 14.352 3.485 -3.382 69 HE2 LYS 9 HE2 LYS 9 14.190 1.038 -3.881 70 HE3 LYS 9 HE1 LYS 9 12.447 1.165 -3.643 71 HZ1 LYS 9 HZ1 LYS 9 12.837 1.346 -5.946 72 HZ2 LYS 9 HZ2 LYS 9 14.086 2.468 -5.741 73 HZ3 LYS 9 HZ3 LYS 9 12.485 2.913 -5.420 74 H SER 10 HN SER 10 9.655 1.969 -0.983 75 HA SER 10 HA SER 10 9.399 4.174 -2.629 76 HB2 SER 10 HB2 SER 10 7.883 2.216 -2.693 77 HB3 SER 10 HB1 SER 10 7.140 2.762 -1.191 78 HG SER 10 HG SER 10 5.869 3.806 -2.510 79 H ASP 11 HN ASP 11 8.224 3.857 0.721 80 HA ASP 11 HA ASP 11 7.281 6.550 0.838 81 HB2 ASP 11 HB2 ASP 11 7.602 4.362 2.869 82 HB3 ASP 11 HB1 ASP 11 7.215 6.003 3.381 83 H ARG 12 HN ARG 12 10.311 4.958 1.806 84 HA ARG 12 HA ARG 12 11.370 7.053 3.344 85 HB2 ARG 12 HB2 ARG 12 12.489 4.719 1.932 86 HB3 ARG 12 HB1 ARG 12 13.608 6.053 2.163 87 HG2 ARG 12 HG2 ARG 12 12.060 4.668 4.342 88 HG3 ARG 12 HG1 ARG 12 13.767 4.426 3.964 89 HD2 ARG 12 HD2 ARG 12 12.489 7.003 4.877 90 HD3 ARG 12 HD1 ARG 12 13.498 5.945 5.858 91 HE ARG 12 HE ARG 12 14.387 7.952 4.079 92 HH11 ARG 12 HH11 ARG 12 15.255 4.737 5.184 93 HH12 ARG 12 HH12 ARG 12 16.926 4.923 4.774 94 HH21 ARG 12 HH21 ARG 12 16.596 8.180 3.565 95 HH22 ARG 12 HH22 ARG 12 17.685 6.866 3.863 96 H LYS 13 HN LYS 13 11.660 6.428 -0.136 97 HA LYS 13 HA LYS 13 13.132 8.855 -0.613 98 HB2 LYS 13 HB2 LYS 13 11.808 7.029 -2.624 99 HB3 LYS 13 HB1 LYS 13 13.068 8.212 -2.945 100 HG2 LYS 13 HG2 LYS 13 13.361 5.714 -1.283 101 HG3 LYS 13 HG1 LYS 13 13.971 5.955 -2.918 102 HD2 LYS 13 HD2 LYS 13 14.815 7.525 -0.478 103 HD3 LYS 13 HD1 LYS 13 15.732 6.216 -1.222 104 HE2 LYS 13 HE2 LYS 13 14.973 8.795 -2.594 105 HE3 LYS 13 HE1 LYS 13 16.540 8.467 -1.859 106 HZ1 LYS 13 HZ1 LYS 13 16.225 8.101 -4.375 107 HZ2 LYS 13 HZ2 LYS 13 15.477 6.655 -3.926 108 HZ3 LYS 13 HZ3 LYS 13 17.082 6.947 -3.484 109 H LYS 14 HN LYS 14 9.806 7.823 -0.712 110 HA LYS 14 HA LYS 14 8.790 10.006 -2.228 111 HB2 LYS 14 HB2 LYS 14 7.450 8.039 -2.118 112 HB3 LYS 14 HB1 LYS 14 7.490 8.022 -0.364 113 HG2 LYS 14 HG2 LYS 14 6.215 10.290 -1.837 114 HG3 LYS 14 HG1 LYS 14 5.348 8.777 -1.574 115 HD2 LYS 14 HD2 LYS 14 5.431 9.017 0.774 116 HD3 LYS 14 HD1 LYS 14 6.643 10.291 0.683 117 HE2 LYS 14 HE2 LYS 14 3.882 10.580 -0.461 118 HE3 LYS 14 HE1 LYS 14 4.283 11.024 1.197 119 HZ1 LYS 14 HZ1 LYS 14 5.365 12.300 -1.222 120 H ALA 15 HN ALA 15 9.256 9.420 1.226 121 HA ALA 15 HA ALA 15 7.840 11.430 2.405 122 HB1 ALA 15 HB1 ALA 15 9.526 11.440 4.187 123 HB2 ALA 15 HB2 ALA 15 10.625 10.540 3.140 124 HB3 ALA 15 HB3 ALA 15 9.114 9.804 3.673 125 H ASN 16 HN ASN 16 11.103 11.749 1.002 126 HA ASN 16 HA ASN 16 11.161 14.570 1.530 127 HB2 ASN 16 HB2 ASN 16 13.294 14.507 0.163 128 HB3 ASN 16 HB1 ASN 16 13.277 13.528 1.623 129 HD21 ASN 16 HD21 ASN 16 14.081 13.575 -1.572 130 HD22 ASN 16 HD22 ASN 16 14.157 11.875 -1.866 131 H GLN 17 HN GLN 17 10.604 12.554 -1.371 132 HA GLN 17 HA GLN 17 10.155 14.965 -2.964 133 HB2 GLN 17 HB2 GLN 17 10.344 12.048 -3.643 134 HB3 GLN 17 HB1 GLN 17 9.652 13.186 -4.790 135 HG2 GLN 17 HG2 GLN 17 11.755 14.483 -4.714 136 HG3 GLN 17 HG1 GLN 17 12.439 13.259 -3.648 137 HE21 GLN 17 HE21 GLN 17 12.764 14.272 -6.612 138 HE22 GLN 17 HE22 GLN 17 12.959 12.794 -7.486 139 H ASP 18 HN ASP 18 8.267 14.844 -0.958 140 HA ASP 18 HA ASP 18 5.835 13.644 -1.991 141 HB2 ASP 18 HB2 ASP 18 6.679 14.907 0.523 142 HB3 ASP 18 HB1 ASP 18 5.044 15.329 0.044 143 HN1 NH2 19 HN1 NH2 19 6.943 16.946 -1.295 144 HN2 NH2 19 HN2 NH2 19 5.871 17.723 -2.405 Start of MODEL 9 1 H1 PHE 1 HT1 PHE 1 -5.107 -0.738 3.926 2 H2 PHE 1 HT2 PHE 1 -4.330 -0.954 2.438 3 H3 PHE 1 HT3 PHE 1 -3.551 -0.123 3.688 4 HA PHE 1 HA PHE 1 -3.239 -2.028 4.962 5 HB2 PHE 1 HB2 PHE 1 -4.274 -4.206 4.319 6 HB3 PHE 1 HB1 PHE 1 -5.453 -2.972 4.735 7 HD1 PHE 1 HD2 PHE 1 -4.004 -4.945 1.989 8 HD2 PHE 1 HD1 PHE 1 -7.013 -2.149 3.111 9 HE1 PHE 1 HE2 PHE 1 -5.170 -5.357 -0.131 10 HE2 PHE 1 HE1 PHE 1 -8.190 -2.566 0.991 11 HZ PHE 1 HZ PHE 1 -7.266 -4.169 -0.635 12 H GLY 2 HN GLY 2 -1.545 -0.853 3.339 13 HA2 GLY 2 HA2 GLY 2 -0.564 -2.060 1.068 14 HA3 GLY 2 HA1 GLY 2 0.431 -1.203 2.232 15 H GLY 3 HN GLY 3 0.963 -3.627 0.574 16 HA2 GLY 3 HA2 GLY 3 1.067 -5.860 2.378 17 HA3 GLY 3 HA1 GLY 3 1.791 -5.775 0.784 18 H PHE 4 HN PHE 4 2.639 -3.260 3.001 19 HA PHE 4 HA PHE 4 4.526 -2.673 4.043 20 HB2 PHE 4 HB2 PHE 4 4.399 -5.589 4.598 21 HB3 PHE 4 HB1 PHE 4 5.890 -4.738 4.997 22 HD1 PHE 4 HD2 PHE 4 5.558 -2.490 6.301 23 HD2 PHE 4 HD1 PHE 4 2.713 -5.657 6.190 24 HE1 PHE 4 HE2 PHE 4 4.550 -1.651 8.382 25 HE2 PHE 4 HE1 PHE 4 1.697 -4.818 8.269 26 HZ PHE 4 HZ PHE 4 2.618 -2.816 9.369 27 H THR 5 HN THR 5 5.711 -5.696 2.537 28 HA THR 5 HA THR 5 8.233 -4.898 1.914 29 HB THR 5 HB THR 5 6.484 -6.566 0.093 30 HG1 THR 5 HG1 THR 5 8.123 -7.265 2.319 31 HG21 THR 5 HG21 THR 5 9.483 -6.657 0.399 32 HG22 THR 5 HG22 THR 5 8.669 -5.732 -0.863 33 HG23 THR 5 HG23 THR 5 8.491 -7.485 -0.803 34 H GLY 6 HN GLY 6 5.629 -4.774 -0.547 35 HA2 GLY 6 HA2 GLY 6 7.085 -3.068 -2.282 36 HA3 GLY 6 HA1 GLY 6 5.367 -3.420 -2.384 37 H LYS 7 HN LYS 7 4.936 -2.423 0.401 38 HA LYS 7 HA LYS 7 4.740 0.408 -0.294 39 HB2 LYS 7 HB2 LYS 7 2.711 -0.797 0.389 40 HB3 LYS 7 HB1 LYS 7 3.459 -1.208 1.922 41 HG2 LYS 7 HG2 LYS 7 1.894 0.583 2.226 42 HG3 LYS 7 HG1 LYS 7 3.525 1.180 2.505 43 HD2 LYS 7 HD2 LYS 7 3.446 1.912 0.033 44 HD3 LYS 7 HD1 LYS 7 1.702 1.683 0.178 45 HE2 LYS 7 HE2 LYS 7 2.134 3.976 0.623 46 HE3 LYS 7 HE1 LYS 7 1.768 3.214 2.172 47 HZ1 LYS 7 HZ1 LYS 7 4.318 3.099 2.385 48 H ARG 8 HN ARG 8 7.287 -0.978 0.787 49 HA ARG 8 HA ARG 8 7.574 0.469 3.312 50 HB2 ARG 8 HB2 ARG 8 9.431 -0.883 3.800 51 HB3 ARG 8 HB1 ARG 8 8.278 -1.961 3.038 52 HG2 ARG 8 HG2 ARG 8 9.569 -1.553 0.879 53 HG3 ARG 8 HG1 ARG 8 10.814 -0.837 1.899 54 HD2 ARG 8 HD2 ARG 8 9.806 -3.669 1.884 55 HD3 ARG 8 HD1 ARG 8 11.441 -3.089 1.579 56 HE ARG 8 HE ARG 8 10.340 -3.773 4.086 57 HH11 ARG 8 HH11 ARG 8 12.489 -1.402 2.634 58 HH12 ARG 8 HH12 ARG 8 13.350 -1.113 4.107 59 HH21 ARG 8 HH21 ARG 8 11.486 -3.388 6.005 60 HH22 ARG 8 HH22 ARG 8 12.785 -2.242 6.020 61 H LYS 9 HN LYS 9 9.334 0.139 0.236 62 HA LYS 9 HA LYS 9 11.042 2.370 0.786 63 HB2 LYS 9 HB2 LYS 9 10.585 0.778 -1.738 64 HB3 LYS 9 HB1 LYS 9 11.812 2.024 -1.563 65 HG2 LYS 9 HG2 LYS 9 12.132 0.234 0.598 66 HG3 LYS 9 HG1 LYS 9 11.938 -0.733 -0.865 67 HD2 LYS 9 HD2 LYS 9 14.288 -0.219 -0.465 68 HD3 LYS 9 HD1 LYS 9 13.719 0.548 -1.950 69 HE2 LYS 9 HE2 LYS 9 13.487 2.667 -0.804 70 HE3 LYS 9 HE1 LYS 9 13.943 1.922 0.727 71 HZ1 LYS 9 HZ1 LYS 9 15.663 2.268 -1.667 72 HZ2 LYS 9 HZ2 LYS 9 16.114 1.386 -0.296 73 HZ3 LYS 9 HZ3 LYS 9 15.824 3.047 -0.175 74 H SER 10 HN SER 10 8.136 1.849 -1.148 75 HA SER 10 HA SER 10 8.100 4.134 -2.687 76 HB2 SER 10 HB2 SER 10 5.805 2.647 -1.408 77 HB3 SER 10 HB1 SER 10 5.586 3.925 -2.601 78 HG SER 10 HG SER 10 6.281 2.629 -4.136 79 H ASP 11 HN ASP 11 6.767 3.788 0.607 80 HA ASP 11 HA ASP 11 6.068 6.572 0.703 81 HB2 ASP 11 HB2 ASP 11 5.962 4.407 2.799 82 HB3 ASP 11 HB1 ASP 11 5.449 6.069 3.088 83 H ARG 12 HN ARG 12 8.637 4.597 2.251 84 HA ARG 12 HA ARG 12 9.662 6.665 3.843 85 HB2 ARG 12 HB2 ARG 12 10.370 4.355 4.158 86 HB3 ARG 12 HB1 ARG 12 11.155 4.360 2.583 87 HG2 ARG 12 HG2 ARG 12 12.730 4.627 4.473 88 HG3 ARG 12 HG1 ARG 12 12.775 5.965 3.323 89 HD2 ARG 12 HD2 ARG 12 12.826 6.657 5.727 90 HD3 ARG 12 HD1 ARG 12 11.520 7.370 4.783 91 HE ARG 12 HE ARG 12 10.043 6.366 6.186 92 HH11 ARG 12 HH11 ARG 12 13.080 4.640 6.453 93 HH12 ARG 12 HH12 ARG 12 12.497 3.561 7.674 94 HH21 ARG 12 HH21 ARG 12 9.285 4.945 7.792 95 HH22 ARG 12 HH22 ARG 12 10.343 3.733 8.435 96 H LYS 13 HN LYS 13 10.562 5.702 0.546 97 HA LYS 13 HA LYS 13 12.554 7.700 0.230 98 HB2 LYS 13 HB2 LYS 13 12.657 5.704 -1.105 99 HB3 LYS 13 HB1 LYS 13 11.061 6.007 -1.776 100 HG2 LYS 13 HG2 LYS 13 11.916 7.981 -2.928 101 HG3 LYS 13 HG1 LYS 13 13.516 7.687 -2.249 102 HD2 LYS 13 HD2 LYS 13 12.061 5.690 -3.972 103 HD3 LYS 13 HD1 LYS 13 13.159 6.906 -4.623 104 HE2 LYS 13 HE2 LYS 13 14.475 4.981 -4.395 105 HE3 LYS 13 HE1 LYS 13 14.888 5.974 -3.001 106 HZ1 LYS 13 HZ1 LYS 13 14.093 4.456 -1.593 107 HZ2 LYS 13 HZ2 LYS 13 14.188 3.379 -2.892 108 HZ3 LYS 13 HZ3 LYS 13 12.719 4.132 -2.527 109 H LYS 14 HN LYS 14 9.289 7.437 -1.191 110 HA LYS 14 HA LYS 14 9.314 9.946 -2.433 111 HB2 LYS 14 HB2 LYS 14 7.721 8.061 -2.902 112 HB3 LYS 14 HB1 LYS 14 6.847 8.523 -1.448 113 HG2 LYS 14 HG2 LYS 14 7.100 10.891 -2.868 114 HG3 LYS 14 HG1 LYS 14 6.774 9.673 -4.101 115 HD2 LYS 14 HD2 LYS 14 4.684 10.581 -3.331 116 HD3 LYS 14 HD1 LYS 14 4.827 8.915 -2.774 117 HE2 LYS 14 HE2 LYS 14 3.953 10.332 -1.006 118 HE3 LYS 14 HE1 LYS 14 5.536 9.698 -0.574 119 HZ1 LYS 14 HZ1 LYS 14 5.879 11.918 -0.089 120 H ALA 15 HN ALA 15 8.480 9.071 0.874 121 HA ALA 15 HA ALA 15 6.976 11.173 1.743 122 HB1 ALA 15 HB1 ALA 15 8.422 10.971 3.909 123 HB2 ALA 15 HB2 ALA 15 9.146 9.603 3.062 124 HB3 ALA 15 HB3 ALA 15 7.413 9.624 3.389 125 H ASN 16 HN ASN 16 10.529 11.180 1.435 126 HA ASN 16 HA ASN 16 10.726 13.966 2.136 127 HB2 ASN 16 HB2 ASN 16 12.516 12.314 2.649 128 HB3 ASN 16 HB1 ASN 16 12.812 12.133 0.925 129 HD21 ASN 16 HD21 ASN 16 13.850 13.613 3.652 130 HD22 ASN 16 HD22 ASN 16 14.685 14.959 2.961 131 H GLN 17 HN GLN 17 10.791 12.039 -0.831 132 HA GLN 17 HA GLN 17 11.556 14.067 -2.613 133 HB2 GLN 17 HB2 GLN 17 10.213 11.426 -2.874 134 HB3 GLN 17 HB1 GLN 17 10.156 12.512 -4.253 135 HG2 GLN 17 HG2 GLN 17 12.018 10.893 -4.335 136 HG3 GLN 17 HG1 GLN 17 12.539 12.574 -4.393 137 HE21 GLN 17 HE21 GLN 17 13.228 9.646 -3.115 138 HE22 GLN 17 HE22 GLN 17 14.101 10.128 -1.705 139 H ASP 18 HN ASP 18 8.297 13.126 -1.511 140 HA ASP 18 HA ASP 18 6.745 14.600 -3.263 141 HB2 ASP 18 HB2 ASP 18 6.326 13.955 -0.343 142 HB3 ASP 18 HB1 ASP 18 5.117 14.799 -1.301 143 HN1 NH2 19 HN1 NH2 19 6.653 16.695 -3.709 144 HN2 NH2 19 HN2 NH2 19 7.111 17.980 -2.652 Start of MODEL 10 1 H1 PHE 1 HT1 PHE 1 -5.166 -8.946 0.610 2 H2 PHE 1 HT2 PHE 1 -4.983 -8.796 -1.061 3 H3 PHE 1 HT3 PHE 1 -5.477 -7.464 -0.144 4 HA PHE 1 HA PHE 1 -2.815 -8.667 -0.418 5 HB2 PHE 1 HB2 PHE 1 -4.056 -5.938 -0.521 6 HB3 PHE 1 HB1 PHE 1 -2.338 -6.091 -0.183 7 HD1 PHE 1 HD2 PHE 1 -4.441 -8.084 -2.545 8 HD2 PHE 1 HD1 PHE 1 -1.309 -5.245 -2.054 9 HE1 PHE 1 HE2 PHE 1 -3.951 -8.217 -4.949 10 HE2 PHE 1 HE1 PHE 1 -0.817 -5.372 -4.460 11 HZ PHE 1 HZ PHE 1 -2.137 -6.859 -5.910 12 H GLY 2 HN GLY 2 -1.491 -8.994 1.250 13 HA2 GLY 2 HA2 GLY 2 -2.411 -8.565 3.936 14 HA3 GLY 2 HA1 GLY 2 -0.863 -9.247 3.459 15 H GLY 3 HN GLY 3 0.766 -8.102 4.258 16 HA2 GLY 3 HA2 GLY 3 0.538 -5.454 5.221 17 HA3 GLY 3 HA1 GLY 3 2.041 -6.331 4.978 18 H PHE 4 HN PHE 4 0.968 -3.497 4.357 19 HA PHE 4 HA PHE 4 1.156 -3.283 1.501 20 HB2 PHE 4 HB2 PHE 4 0.009 -1.716 3.354 21 HB3 PHE 4 HB1 PHE 4 1.548 -0.877 3.210 22 HD1 PHE 4 HD1 PHE 4 -1.428 -2.005 1.340 23 HD2 PHE 4 HD2 PHE 4 2.024 0.485 1.331 24 HE1 PHE 4 HE1 PHE 4 -2.253 -0.876 -0.684 25 HE2 PHE 4 HE2 PHE 4 1.202 1.621 -0.692 26 HZ PHE 4 HZ PHE 4 -0.939 0.941 -1.701 27 H THR 5 HN THR 5 3.195 -4.361 1.190 28 HA THR 5 HA THR 5 5.638 -3.570 2.277 29 HB THR 5 HB THR 5 6.703 -4.618 0.292 30 HG1 THR 5 HG1 THR 5 5.338 -4.234 -1.385 31 HG21 THR 5 HG21 THR 5 6.422 -6.343 1.703 32 HG22 THR 5 HG22 THR 5 5.128 -6.827 0.608 33 HG23 THR 5 HG23 THR 5 4.753 -5.901 2.062 34 H GLY 6 HN GLY 6 3.902 -2.319 -0.542 35 HA2 GLY 6 HA2 GLY 6 5.874 -0.747 -1.702 36 HA3 GLY 6 HA1 GLY 6 4.158 -0.377 -1.735 37 H LYS 7 HN LYS 7 4.092 -0.185 1.252 38 HA LYS 7 HA LYS 7 4.292 2.545 1.558 39 HB2 LYS 7 HB2 LYS 7 3.025 1.249 3.125 40 HB3 LYS 7 HB1 LYS 7 4.452 0.352 3.626 41 HG2 LYS 7 HG2 LYS 7 3.823 1.989 5.297 42 HG3 LYS 7 HG1 LYS 7 5.396 2.378 4.600 43 HD2 LYS 7 HD2 LYS 7 4.051 3.900 2.999 44 HD3 LYS 7 HD1 LYS 7 2.755 3.733 4.186 45 HE2 LYS 7 HE2 LYS 7 3.925 5.702 4.773 46 HE3 LYS 7 HE1 LYS 7 4.428 4.472 5.931 47 HZ1 LYS 7 HZ1 LYS 7 6.475 4.219 4.553 48 H ARG 8 HN ARG 8 6.759 0.092 2.300 49 HA ARG 8 HA ARG 8 8.612 1.734 3.579 50 HB2 ARG 8 HB2 ARG 8 8.861 -0.676 3.596 51 HB3 ARG 8 HB1 ARG 8 9.070 -0.707 1.852 52 HG2 ARG 8 HG2 ARG 8 11.173 0.498 2.063 53 HG3 ARG 8 HG1 ARG 8 10.958 0.581 3.812 54 HD2 ARG 8 HD2 ARG 8 11.082 -1.830 3.977 55 HD3 ARG 8 HD1 ARG 8 11.168 -1.974 2.221 56 HE ARG 8 HE ARG 8 13.405 -1.583 2.369 57 HH11 ARG 8 HH11 ARG 8 11.917 -0.331 5.285 58 HH12 ARG 8 HH12 ARG 8 13.418 0.194 5.970 59 HH21 ARG 8 HH21 ARG 8 15.375 -0.872 3.276 60 HH22 ARG 8 HH22 ARG 8 15.376 -0.113 4.833 61 H LYS 9 HN LYS 9 8.299 0.983 0.122 62 HA LYS 9 HA LYS 9 10.524 2.505 -0.726 63 HB2 LYS 9 HB2 LYS 9 9.432 0.705 -2.057 64 HB3 LYS 9 HB1 LYS 9 8.066 1.781 -2.322 65 HG2 LYS 9 HG2 LYS 9 10.089 3.354 -3.167 66 HG3 LYS 9 HG1 LYS 9 10.732 1.759 -3.559 67 HD2 LYS 9 HD2 LYS 9 9.531 2.546 -5.468 68 HD3 LYS 9 HD1 LYS 9 8.576 1.262 -4.723 69 HE2 LYS 9 HE2 LYS 9 7.230 3.002 -3.570 70 HE3 LYS 9 HE1 LYS 9 8.139 4.236 -4.442 71 HZ1 LYS 9 HZ1 LYS 9 5.860 2.930 -5.283 72 HZ2 LYS 9 HZ2 LYS 9 7.104 2.311 -6.248 73 HZ3 LYS 9 HZ3 LYS 9 6.828 3.979 -6.189 74 H SER 10 HN SER 10 7.049 3.265 -0.711 75 HA SER 10 HA SER 10 7.210 5.751 -1.924 76 HB2 SER 10 HB2 SER 10 5.032 6.233 -0.789 77 HB3 SER 10 HB1 SER 10 5.080 4.690 -1.639 78 HG SER 10 HG SER 10 5.207 3.629 0.269 79 H ASP 11 HN ASP 11 7.291 5.046 1.576 80 HA ASP 11 HA ASP 11 7.519 7.741 2.360 81 HB2 ASP 11 HB2 ASP 11 8.225 5.191 3.797 82 HB3 ASP 11 HB1 ASP 11 8.367 6.780 4.543 83 H ARG 12 HN ARG 12 10.044 5.307 1.731 84 HA ARG 12 HA ARG 12 12.212 6.891 2.602 85 HB2 ARG 12 HB2 ARG 12 13.654 5.420 1.242 86 HB3 ARG 12 HB1 ARG 12 12.528 4.504 2.230 87 HG2 ARG 12 HG2 ARG 12 11.203 3.934 0.369 88 HG3 ARG 12 HG1 ARG 12 11.989 5.132 -0.656 89 HD2 ARG 12 HD2 ARG 12 13.877 3.236 0.471 90 HD3 ARG 12 HD1 ARG 12 12.619 2.443 -0.476 91 HE ARG 12 HE ARG 12 13.566 4.614 -1.956 92 HH11 ARG 12 HH11 ARG 12 14.757 1.548 -0.756 93 HH12 ARG 12 HH12 ARG 12 15.862 1.323 -2.069 94 HH21 ARG 12 HH21 ARG 12 15.020 4.307 -3.690 95 HH22 ARG 12 HH22 ARG 12 16.012 2.888 -3.734 96 H LYS 13 HN LYS 13 10.592 6.585 -0.500 97 HA LYS 13 HA LYS 13 12.354 8.339 -1.902 98 HB2 LYS 13 HB2 LYS 13 11.194 6.692 -3.170 99 HB3 LYS 13 HB1 LYS 13 9.640 7.192 -2.522 100 HG2 LYS 13 HG2 LYS 13 10.867 9.413 -3.839 101 HG3 LYS 13 HG1 LYS 13 10.871 8.012 -4.911 102 HD2 LYS 13 HD2 LYS 13 8.473 9.150 -3.472 103 HD3 LYS 13 HD1 LYS 13 8.827 9.315 -5.194 104 HE2 LYS 13 HE2 LYS 13 8.791 6.787 -5.309 105 HE3 LYS 13 HE1 LYS 13 8.140 6.809 -3.671 106 HZ1 LYS 13 HZ1 LYS 13 6.901 7.964 -6.105 107 HZ2 LYS 13 HZ2 LYS 13 6.311 8.222 -4.540 108 HZ3 LYS 13 HZ3 LYS 13 6.340 6.659 -5.186 109 H LYS 14 HN LYS 14 9.189 8.709 -0.346 110 HA LYS 14 HA LYS 14 8.712 11.325 -1.257 111 HB2 LYS 14 HB2 LYS 14 6.787 11.247 -0.065 112 HB3 LYS 14 HB1 LYS 14 7.169 9.537 -0.026 113 HG2 LYS 14 HG2 LYS 14 7.504 9.525 2.190 114 HG3 LYS 14 HG1 LYS 14 8.306 11.094 2.189 115 HD2 LYS 14 HD2 LYS 14 5.397 11.050 1.618 116 HD3 LYS 14 HD1 LYS 14 5.907 10.715 3.273 117 HE2 LYS 14 HE2 LYS 14 5.415 13.095 2.906 118 HE3 LYS 14 HE1 LYS 14 7.088 12.820 3.380 119 HZ1 LYS 14 HZ1 LYS 14 6.531 13.101 0.528 120 H ALA 15 HN ALA 15 10.324 10.120 1.659 121 HA ALA 15 HA ALA 15 10.534 12.431 3.123 122 HB1 ALA 15 HB1 ALA 15 12.920 11.423 3.693 123 HB2 ALA 15 HB2 ALA 15 12.262 10.029 2.834 124 HB3 ALA 15 HB3 ALA 15 11.431 10.666 4.254 125 H ASN 16 HN ASN 16 12.367 11.489 0.271 126 HA ASN 16 HA ASN 16 13.993 13.906 0.393 127 HB2 ASN 16 HB2 ASN 16 13.979 11.513 -1.443 128 HB3 ASN 16 HB1 ASN 16 14.967 12.930 -1.756 129 HD21 ASN 16 HD21 ASN 16 14.713 12.428 1.585 130 HD22 ASN 16 HD22 ASN 16 16.184 11.557 1.803 131 H GLN 17 HN GLN 17 11.621 12.376 -1.784 132 HA GLN 17 HA GLN 17 11.528 14.677 -3.520 133 HB2 GLN 17 HB2 GLN 17 9.672 12.296 -3.502 134 HB3 GLN 17 HB1 GLN 17 9.960 13.409 -4.830 135 HG2 GLN 17 HG2 GLN 17 12.058 11.578 -3.684 136 HG3 GLN 17 HG1 GLN 17 11.048 11.181 -5.071 137 HE21 GLN 17 HE21 GLN 17 12.126 11.385 -6.898 138 HE22 GLN 17 HE22 GLN 17 13.281 12.617 -7.263 139 H ASP 18 HN ASP 18 8.942 13.007 -1.681 140 HA ASP 18 HA ASP 18 6.926 13.742 -0.916 141 HB2 ASP 18 HB2 ASP 18 9.031 15.414 0.212 142 HB3 ASP 18 HB1 ASP 18 7.486 16.238 0.191 143 HN1 NH2 19 HN1 NH2 19 6.915 14.174 -3.549 144 HN2 NH2 19 HN2 NH2 19 6.197 15.695 -3.941 Start of MODEL 11 1 H1 PHE 1 HT1 PHE 1 -7.799 -3.955 3.177 2 H2 PHE 1 HT2 PHE 1 -6.463 -4.380 4.124 3 H3 PHE 1 HT3 PHE 1 -6.801 -5.238 2.707 4 HA PHE 1 HA PHE 1 -6.283 -3.401 1.338 5 HB2 PHE 1 HB2 PHE 1 -5.520 -1.256 2.376 6 HB3 PHE 1 HB1 PHE 1 -7.212 -1.633 2.674 7 HD1 PHE 1 HD2 PHE 1 -3.847 -1.976 4.268 8 HD2 PHE 1 HD1 PHE 1 -8.040 -1.473 4.812 9 HE1 PHE 1 HE2 PHE 1 -3.497 -1.674 6.684 10 HE2 PHE 1 HE1 PHE 1 -7.694 -1.162 7.226 11 HZ PHE 1 HZ PHE 1 -5.421 -1.264 8.166 12 H GLY 2 HN GLY 2 -4.255 -3.189 0.524 13 HA2 GLY 2 HA2 GLY 2 -2.252 -4.931 1.396 14 HA3 GLY 2 HA1 GLY 2 -2.026 -3.631 0.237 15 H GLY 3 HN GLY 3 -0.444 -4.743 2.625 16 HA2 GLY 3 HA2 GLY 3 -0.315 -2.564 4.496 17 HA3 GLY 3 HA1 GLY 3 0.775 -3.941 4.417 18 H PHE 4 HN PHE 4 2.783 -3.209 4.254 19 HA PHE 4 HA PHE 4 3.519 -1.541 2.016 20 HB2 PHE 4 HB2 PHE 4 4.929 -0.095 3.772 21 HB3 PHE 4 HB1 PHE 4 3.303 0.349 3.275 22 HD1 PHE 4 HD1 PHE 4 1.369 -0.335 4.747 23 HD2 PHE 4 HD2 PHE 4 5.418 -0.479 6.050 24 HE1 PHE 4 HE1 PHE 4 0.611 -0.359 7.081 25 HE2 PHE 4 HE2 PHE 4 4.664 -0.510 8.389 26 HZ PHE 4 HZ PHE 4 2.258 -0.453 8.909 27 H THR 5 HN THR 5 5.736 -1.611 4.690 28 HA THR 5 HA THR 5 7.832 -2.455 4.820 29 HB THR 5 HB THR 5 7.010 -4.160 6.071 30 HG1 THR 5 HG1 THR 5 8.727 -5.230 5.402 31 HG21 THR 5 HG21 THR 5 4.839 -4.448 5.138 32 HG22 THR 5 HG22 THR 5 5.604 -6.037 5.180 33 HG23 THR 5 HG23 THR 5 5.497 -5.154 3.662 34 H GLY 6 HN GLY 6 6.780 -4.946 2.475 35 HA2 GLY 6 HA2 GLY 6 9.154 -5.088 1.095 36 HA3 GLY 6 HA1 GLY 6 7.596 -5.504 0.409 37 H LYS 7 HN LYS 7 6.437 -2.898 0.446 38 HA LYS 7 HA LYS 7 7.825 -1.768 -1.852 39 HB2 LYS 7 HB2 LYS 7 5.775 -0.479 -2.187 40 HB3 LYS 7 HB1 LYS 7 5.418 -2.188 -1.997 41 HG2 LYS 7 HG2 LYS 7 3.839 -1.468 -0.578 42 HG3 LYS 7 HG1 LYS 7 5.176 -1.323 0.566 43 HD2 LYS 7 HD2 LYS 7 5.051 1.017 -1.086 44 HD3 LYS 7 HD1 LYS 7 3.471 0.711 -0.363 45 HE2 LYS 7 HE2 LYS 7 4.388 0.753 1.837 46 HE3 LYS 7 HE1 LYS 7 6.039 0.761 1.218 47 HZ1 LYS 7 HZ1 LYS 7 4.200 2.987 0.667 48 H ARG 8 HN ARG 8 8.987 -1.384 0.845 49 HA ARG 8 HA ARG 8 8.482 1.120 1.920 50 HB2 ARG 8 HB2 ARG 8 10.656 1.013 2.967 51 HB3 ARG 8 HB1 ARG 8 9.910 -0.575 3.009 52 HG2 ARG 8 HG2 ARG 8 11.357 -1.412 1.347 53 HG3 ARG 8 HG1 ARG 8 11.903 0.202 0.899 54 HD2 ARG 8 HD2 ARG 8 13.648 -0.816 2.160 55 HD3 ARG 8 HD1 ARG 8 12.909 0.418 3.173 56 HE ARG 8 HE ARG 8 12.891 -2.446 3.604 57 HH11 ARG 8 HH11 ARG 8 11.541 0.651 4.546 58 HH12 ARG 8 HH12 ARG 8 10.908 0.056 6.039 59 HH21 ARG 8 HH21 ARG 8 12.094 -3.206 5.603 60 HH22 ARG 8 HH22 ARG 8 11.225 -2.129 6.644 61 H LYS 9 HN LYS 9 10.568 0.263 -0.794 62 HA LYS 9 HA LYS 9 11.988 2.583 -1.160 63 HB2 LYS 9 HB2 LYS 9 12.244 0.476 -2.450 64 HB3 LYS 9 HB1 LYS 9 10.791 0.884 -3.351 65 HG2 LYS 9 HG2 LYS 9 11.888 2.877 -4.232 66 HG3 LYS 9 HG1 LYS 9 13.341 2.487 -3.307 67 HD2 LYS 9 HD2 LYS 9 12.118 0.772 -5.476 68 HD3 LYS 9 HD1 LYS 9 13.545 1.794 -5.652 69 HE2 LYS 9 HE2 LYS 9 13.285 -0.538 -3.752 70 HE3 LYS 9 HE1 LYS 9 14.126 -0.573 -5.298 71 HZ1 LYS 9 HZ1 LYS 9 15.765 -0.241 -3.670 72 HZ2 LYS 9 HZ2 LYS 9 14.863 0.940 -2.862 73 HZ3 LYS 9 HZ3 LYS 9 15.538 1.282 -4.375 74 H SER 10 HN SER 10 8.731 1.901 -2.439 75 HA SER 10 HA SER 10 8.410 4.275 -3.873 76 HB2 SER 10 HB2 SER 10 6.315 2.516 -2.588 77 HB3 SER 10 HB1 SER 10 5.974 3.788 -3.758 78 HG SER 10 HG SER 10 7.029 1.272 -4.136 79 H ASP 11 HN ASP 11 6.997 3.555 -0.666 80 HA ASP 11 HA ASP 11 6.162 6.250 -0.283 81 HB2 ASP 11 HB2 ASP 11 5.969 5.283 2.222 82 HB3 ASP 11 HB1 ASP 11 4.772 4.986 0.967 83 H ARG 12 HN ARG 12 8.813 4.384 1.235 84 HA ARG 12 HA ARG 12 9.750 6.272 3.002 85 HB2 ARG 12 HB2 ARG 12 11.205 4.201 1.386 86 HB3 ARG 12 HB1 ARG 12 12.064 5.250 2.502 87 HG2 ARG 12 HG2 ARG 12 9.721 4.011 3.699 88 HG3 ARG 12 HG1 ARG 12 10.907 2.840 3.115 89 HD2 ARG 12 HD2 ARG 12 12.635 3.801 4.434 90 HD3 ARG 12 HD1 ARG 12 11.643 5.203 4.829 91 HE ARG 12 HE ARG 12 11.635 2.656 6.137 92 HH11 ARG 12 HH11 ARG 12 9.716 5.499 5.427 93 HH12 ARG 12 HH12 ARG 12 8.612 5.233 6.732 94 HH21 ARG 12 HH21 ARG 12 10.180 2.315 7.866 95 HH22 ARG 12 HH22 ARG 12 8.874 3.425 8.117 96 H LYS 13 HN LYS 13 10.808 5.927 -0.391 97 HA LYS 13 HA LYS 13 12.498 8.205 -0.297 98 HB2 LYS 13 HB2 LYS 13 11.312 6.758 -2.663 99 HB3 LYS 13 HB1 LYS 13 12.575 7.976 -2.765 100 HG2 LYS 13 HG2 LYS 13 12.772 5.298 -1.396 101 HG3 LYS 13 HG1 LYS 13 13.526 5.757 -2.920 102 HD2 LYS 13 HD2 LYS 13 14.115 6.986 -0.223 103 HD3 LYS 13 HD1 LYS 13 15.119 5.798 -1.053 104 HE2 LYS 13 HE2 LYS 13 15.439 7.380 -2.905 105 HE3 LYS 13 HE1 LYS 13 14.460 8.569 -2.048 106 HZ1 LYS 13 HZ1 LYS 13 16.117 8.407 -0.205 107 HZ2 LYS 13 HZ2 LYS 13 16.721 9.079 -1.634 108 HZ3 LYS 13 HZ3 LYS 13 17.095 7.480 -1.230 109 H LYS 14 HN LYS 14 9.200 7.716 -1.529 110 HA LYS 14 HA LYS 14 8.836 10.283 -2.601 111 HB2 LYS 14 HB2 LYS 14 7.325 8.486 -3.158 112 HB3 LYS 14 HB1 LYS 14 6.816 8.341 -1.481 113 HG2 LYS 14 HG2 LYS 14 5.136 9.487 -2.795 114 HG3 LYS 14 HG1 LYS 14 5.823 10.570 -1.585 115 HD2 LYS 14 HD2 LYS 14 7.382 11.390 -3.419 116 HD3 LYS 14 HD1 LYS 14 6.348 10.516 -4.549 117 HE2 LYS 14 HE2 LYS 14 5.620 12.792 -4.506 118 HE3 LYS 14 HE1 LYS 14 4.409 11.824 -3.668 119 HZ1 LYS 14 HZ1 LYS 14 5.508 12.604 -1.564 120 H ALA 15 HN ALA 15 8.272 9.059 0.681 121 HA ALA 15 HA ALA 15 6.866 11.174 1.782 122 HB1 ALA 15 HB1 ALA 15 8.918 9.360 3.030 123 HB2 ALA 15 HB2 ALA 15 7.163 9.182 3.044 124 HB3 ALA 15 HB3 ALA 15 7.924 10.487 3.952 125 H ASN 16 HN ASN 16 10.400 10.788 1.559 126 HA ASN 16 HA ASN 16 11.007 13.267 2.810 127 HB2 ASN 16 HB2 ASN 16 12.610 11.410 2.734 128 HB3 ASN 16 HB1 ASN 16 12.700 11.541 0.982 129 HD21 ASN 16 HD21 ASN 16 14.177 12.361 3.820 130 HD22 ASN 16 HD22 ASN 16 15.138 13.687 3.269 131 H GLN 17 HN GLN 17 10.612 12.273 -0.561 132 HA GLN 17 HA GLN 17 11.592 14.551 -1.829 133 HB2 GLN 17 HB2 GLN 17 9.629 12.432 -2.594 134 HB3 GLN 17 HB1 GLN 17 9.839 13.821 -3.646 135 HG2 GLN 17 HG2 GLN 17 12.101 12.062 -2.731 136 HG3 GLN 17 HG1 GLN 17 11.207 11.805 -4.227 137 HE21 GLN 17 HE21 GLN 17 11.128 14.991 -4.188 138 HE22 GLN 17 HE22 GLN 17 12.623 15.372 -4.952 139 H ASP 18 HN ASP 18 8.183 13.837 -0.993 140 HA ASP 18 HA ASP 18 7.368 16.494 -1.760 141 HB2 ASP 18 HB2 ASP 18 5.795 14.320 -0.359 142 HB3 ASP 18 HB1 ASP 18 5.121 15.792 -1.053 143 HN1 NH2 19 HN1 NH2 19 7.363 14.713 1.336 144 HN2 NH2 19 HN2 NH2 19 7.439 16.122 2.332 Start of MODEL 12 1 H1 PHE 1 HT1 PHE 1 -2.184 -6.380 8.540 2 H2 PHE 1 HT2 PHE 1 -1.451 -7.427 7.436 3 H3 PHE 1 HT3 PHE 1 -3.125 -7.470 7.653 4 HA PHE 1 HA PHE 1 -3.106 -6.246 5.779 5 HB2 PHE 1 HB2 PHE 1 -2.615 -4.286 8.027 6 HB3 PHE 1 HB1 PHE 1 -3.084 -3.776 6.410 7 HD1 PHE 1 HD2 PHE 1 -4.225 -6.360 8.876 8 HD2 PHE 1 HD1 PHE 1 -5.284 -3.225 6.197 9 HE1 PHE 1 HE2 PHE 1 -6.593 -6.660 9.465 10 HE2 PHE 1 HE1 PHE 1 -7.653 -3.518 6.787 11 HZ PHE 1 HZ PHE 1 -8.310 -5.238 8.421 12 H GLY 2 HN GLY 2 -0.715 -7.377 5.516 13 HA2 GLY 2 HA2 GLY 2 1.357 -5.344 5.259 14 HA3 GLY 2 HA1 GLY 2 1.543 -7.066 4.971 15 H GLY 3 HN GLY 3 -0.792 -4.766 3.552 16 HA2 GLY 3 HA2 GLY 3 -0.234 -5.784 0.915 17 HA3 GLY 3 HA1 GLY 3 -1.386 -4.524 1.328 18 H PHE 4 HN PHE 4 1.216 -5.053 -0.480 19 HA PHE 4 HA PHE 4 2.851 -3.799 -1.437 20 HB2 PHE 4 HB2 PHE 4 0.961 -1.566 -0.656 21 HB3 PHE 4 HB1 PHE 4 2.318 -1.382 -1.759 22 HD1 PHE 4 HD2 PHE 4 -0.552 -3.759 -1.360 23 HD2 PHE 4 HD1 PHE 4 1.739 -1.288 -3.963 24 HE1 PHE 4 HE2 PHE 4 -1.995 -4.407 -3.242 25 HE2 PHE 4 HE1 PHE 4 0.294 -1.929 -5.847 26 HZ PHE 4 HZ PHE 4 -1.574 -3.492 -5.488 27 H THR 5 HN THR 5 3.429 -4.516 1.215 28 HA THR 5 HA THR 5 4.198 -2.494 2.950 29 HB THR 5 HB THR 5 5.912 -4.088 3.829 30 HG1 THR 5 HG1 THR 5 6.611 -5.463 2.370 31 HG21 THR 5 HG21 THR 5 4.016 -4.538 4.972 32 HG22 THR 5 HG22 THR 5 4.037 -6.027 4.028 33 HG23 THR 5 HG23 THR 5 3.039 -4.668 3.510 34 H GLY 6 HN GLY 6 6.087 -3.969 0.311 35 HA2 GLY 6 HA2 GLY 6 8.478 -2.573 0.702 36 HA3 GLY 6 HA1 GLY 6 7.925 -3.218 -0.836 37 H LYS 7 HN LYS 7 5.555 -1.646 -1.070 38 HA LYS 7 HA LYS 7 6.646 0.688 -2.243 39 HB2 LYS 7 HB2 LYS 7 4.591 -0.466 -3.052 40 HB3 LYS 7 HB1 LYS 7 3.742 0.109 -1.624 41 HG2 LYS 7 HG2 LYS 7 5.091 2.048 -3.457 42 HG3 LYS 7 HG1 LYS 7 3.504 1.391 -3.858 43 HD2 LYS 7 HD2 LYS 7 2.478 2.425 -2.068 44 HD3 LYS 7 HD1 LYS 7 3.973 2.552 -1.146 45 HE2 LYS 7 HE2 LYS 7 4.265 4.027 -3.569 46 HE3 LYS 7 HE1 LYS 7 2.752 4.501 -2.798 47 HZ1 LYS 7 HZ1 LYS 7 5.282 5.317 -2.001 48 H ARG 8 HN ARG 8 5.139 0.051 0.878 49 HA ARG 8 HA ARG 8 4.533 2.637 1.696 50 HB2 ARG 8 HB2 ARG 8 5.668 0.423 3.420 51 HB3 ARG 8 HB1 ARG 8 4.788 1.830 3.995 52 HG2 ARG 8 HG2 ARG 8 3.680 -0.371 2.266 53 HG3 ARG 8 HG1 ARG 8 3.371 -0.135 3.985 54 HD2 ARG 8 HD2 ARG 8 2.307 2.012 3.503 55 HD3 ARG 8 HD1 ARG 8 2.636 1.796 1.785 56 HE ARG 8 HE ARG 8 0.766 0.512 1.663 57 HH11 ARG 8 HH11 ARG 8 1.826 0.498 5.006 58 HH12 ARG 8 HH12 ARG 8 0.502 -0.476 5.546 59 HH21 ARG 8 HH21 ARG 8 -0.976 -0.765 2.389 60 HH22 ARG 8 HH22 ARG 8 -1.088 -1.191 4.064 61 H LYS 9 HN LYS 9 7.621 0.916 1.779 62 HA LYS 9 HA LYS 9 9.116 2.842 3.176 63 HB2 LYS 9 HB2 LYS 9 10.052 0.865 1.088 64 HB3 LYS 9 HB1 LYS 9 11.093 1.732 2.209 65 HG2 LYS 9 HG2 LYS 9 10.041 0.605 4.088 66 HG3 LYS 9 HG1 LYS 9 8.949 -0.236 2.986 67 HD2 LYS 9 HD2 LYS 9 10.892 -1.299 1.908 68 HD3 LYS 9 HD1 LYS 9 11.956 -0.489 3.060 69 HE2 LYS 9 HE2 LYS 9 11.541 -2.783 3.747 70 HE3 LYS 9 HE1 LYS 9 10.839 -1.653 4.903 71 HZ1 LYS 9 HZ1 LYS 9 8.689 -2.104 4.134 72 HZ2 LYS 9 HZ2 LYS 9 9.429 -3.622 4.221 73 HZ3 LYS 9 HZ3 LYS 9 9.239 -2.860 2.724 74 H SER 10 HN SER 10 8.595 2.375 -0.312 75 HA SER 10 HA SER 10 10.266 4.490 -1.150 76 HB2 SER 10 HB2 SER 10 9.149 4.303 -3.322 77 HB3 SER 10 HB1 SER 10 9.532 2.707 -2.683 78 HG SER 10 HG SER 10 7.065 3.927 -3.075 79 H ASP 11 HN ASP 11 6.871 4.383 -0.199 80 HA ASP 11 HA ASP 11 6.046 6.897 -1.106 81 HB2 ASP 11 HB2 ASP 11 5.194 5.380 1.370 82 HB3 ASP 11 HB1 ASP 11 4.376 6.808 0.762 83 H ARG 12 HN ARG 12 7.444 5.972 2.038 84 HA ARG 12 HA ARG 12 7.465 8.572 3.136 85 HB2 ARG 12 HB2 ARG 12 9.162 6.166 3.814 86 HB3 ARG 12 HB1 ARG 12 9.056 7.623 4.792 87 HG2 ARG 12 HG2 ARG 12 6.769 5.768 4.157 88 HG3 ARG 12 HG1 ARG 12 7.665 5.820 5.676 89 HD2 ARG 12 HD2 ARG 12 6.012 8.056 4.500 90 HD3 ARG 12 HD1 ARG 12 5.554 7.031 5.858 91 HE ARG 12 HE ARG 12 7.190 9.339 5.956 92 HH11 ARG 12 HH11 ARG 12 6.821 6.173 7.413 93 HH12 ARG 12 HH12 ARG 12 7.649 6.614 8.867 94 HH21 ARG 12 HH21 ARG 12 8.275 9.910 7.876 95 HH22 ARG 12 HH22 ARG 12 8.472 8.734 9.132 96 H LYS 13 HN LYS 13 10.019 6.693 1.524 97 HA LYS 13 HA LYS 13 12.058 8.610 1.796 98 HB2 LYS 13 HB2 LYS 13 12.489 6.260 1.217 99 HB3 LYS 13 HB1 LYS 13 11.723 6.503 -0.346 100 HG2 LYS 13 HG2 LYS 13 14.151 6.528 -0.528 101 HG3 LYS 13 HG1 LYS 13 13.458 8.087 -0.975 102 HD2 LYS 13 HD2 LYS 13 15.456 8.369 0.407 103 HD3 LYS 13 HD1 LYS 13 14.021 8.980 1.229 104 HE2 LYS 13 HE2 LYS 13 15.391 7.749 2.792 105 HE3 LYS 13 HE1 LYS 13 13.888 6.876 2.509 106 HZ1 LYS 13 HZ1 LYS 13 15.572 5.839 0.648 107 HZ2 LYS 13 HZ2 LYS 13 15.205 5.133 2.139 108 HZ3 LYS 13 HZ3 LYS 13 16.595 6.080 1.974 109 H LYS 14 HN LYS 14 9.782 8.010 -0.866 110 HA LYS 14 HA LYS 14 10.735 9.877 -2.692 111 HB2 LYS 14 HB2 LYS 14 8.921 8.137 -3.045 112 HB3 LYS 14 HB1 LYS 14 7.812 9.246 -2.255 113 HG2 LYS 14 HG2 LYS 14 9.263 10.553 -4.386 114 HG3 LYS 14 HG1 LYS 14 8.420 9.116 -4.962 115 HD2 LYS 14 HD2 LYS 14 6.839 10.808 -5.216 116 HD3 LYS 14 HD1 LYS 14 6.387 10.055 -3.687 117 HE2 LYS 14 HE2 LYS 14 6.290 12.461 -3.481 118 HE3 LYS 14 HE1 LYS 14 7.598 11.833 -2.485 119 HZ1 LYS 14 HZ1 LYS 14 8.669 12.526 -4.968 120 H ALA 15 HN ALA 15 8.391 10.302 -0.055 121 HA ALA 15 HA ALA 15 7.603 12.911 -0.497 122 HB1 ALA 15 HB1 ALA 15 7.047 13.022 1.853 123 HB2 ALA 15 HB2 ALA 15 8.104 11.653 2.198 124 HB3 ALA 15 HB3 ALA 15 6.652 11.422 1.225 125 H ASN 16 HN ASN 16 10.484 11.757 1.238 126 HA ASN 16 HA ASN 16 11.397 14.354 1.969 127 HB2 ASN 16 HB2 ASN 16 12.831 11.697 1.828 128 HB3 ASN 16 HB1 ASN 16 13.561 13.170 2.458 129 HD21 ASN 16 HD21 ASN 16 13.496 13.354 4.574 130 HD22 ASN 16 HD22 ASN 16 12.302 12.674 5.621 131 H GLN 17 HN GLN 17 12.153 12.159 -0.718 132 HA GLN 17 HA GLN 17 14.287 13.619 -1.805 133 HB2 GLN 17 HB2 GLN 17 12.298 11.831 -3.215 134 HB3 GLN 17 HB1 GLN 17 13.812 12.394 -3.905 135 HG2 GLN 17 HG2 GLN 17 13.507 10.619 -1.494 136 HG3 GLN 17 HG1 GLN 17 14.019 10.120 -3.104 137 HE21 GLN 17 HE21 GLN 17 15.103 10.829 -0.103 138 HE22 GLN 17 HE22 GLN 17 16.725 11.295 -0.474 139 H ASP 18 HN ASP 18 10.876 13.577 -2.918 140 HA ASP 18 HA ASP 18 11.331 15.925 -4.535 141 HB2 ASP 18 HB2 ASP 18 8.936 15.714 -5.133 142 HB3 ASP 18 HB1 ASP 18 9.841 14.233 -5.409 143 HN1 NH2 19 HN1 NH2 19 9.954 17.846 -4.370 144 HN2 NH2 19 HN2 NH2 19 9.531 18.431 -2.802 Start of MODEL 13 1 H1 PHE 1 HT1 PHE 1 -6.468 -0.737 4.205 2 H2 PHE 1 HT2 PHE 1 -6.029 -2.064 3.252 3 H3 PHE 1 HT3 PHE 1 -5.605 -0.499 2.771 4 HA PHE 1 HA PHE 1 -4.337 -0.368 4.969 5 HB2 PHE 1 HB2 PHE 1 -4.730 -3.347 4.619 6 HB3 PHE 1 HB1 PHE 1 -3.492 -2.648 5.654 7 HD1 PHE 1 HD2 PHE 1 -7.179 -2.347 5.093 8 HD2 PHE 1 HD1 PHE 1 -3.969 -2.502 7.883 9 HE1 PHE 1 HE2 PHE 1 -8.789 -2.253 6.945 10 HE2 PHE 1 HE1 PHE 1 -5.578 -2.416 9.743 11 HZ PHE 1 HZ PHE 1 -7.992 -2.289 9.274 12 H GLY 2 HN GLY 2 -2.157 -0.184 4.641 13 HA2 GLY 2 HA2 GLY 2 -1.195 -0.421 1.967 14 HA3 GLY 2 HA1 GLY 2 -0.260 0.073 3.370 15 H GLY 3 HN GLY 3 0.080 -1.893 1.012 16 HA2 GLY 3 HA2 GLY 3 0.308 -4.498 2.113 17 HA3 GLY 3 HA1 GLY 3 1.051 -3.933 0.627 18 H PHE 4 HN PHE 4 2.602 -1.811 1.889 19 HA PHE 4 HA PHE 4 4.621 -1.444 2.856 20 HB2 PHE 4 HB2 PHE 4 4.043 -3.934 4.484 21 HB3 PHE 4 HB1 PHE 4 5.263 -2.719 4.844 22 HD1 PHE 4 HD2 PHE 4 4.019 -0.205 4.645 23 HD2 PHE 4 HD1 PHE 4 2.323 -3.867 5.996 24 HE1 PHE 4 HE2 PHE 4 2.386 1.051 5.989 25 HE2 PHE 4 HE1 PHE 4 0.686 -2.617 7.343 26 HZ PHE 4 HZ PHE 4 0.717 -0.154 7.340 27 H THR 5 HN THR 5 6.091 -4.158 3.795 28 HA THR 5 HA THR 5 7.823 -5.330 2.930 29 HB THR 5 HB THR 5 7.246 -6.783 0.999 30 HG1 THR 5 HG1 THR 5 5.546 -4.929 0.333 31 HG21 THR 5 HG21 THR 5 6.039 -8.147 2.340 32 HG22 THR 5 HG22 THR 5 4.832 -6.908 2.685 33 HG23 THR 5 HG23 THR 5 6.373 -6.899 3.541 34 H GLY 6 HN GLY 6 7.384 -5.356 -0.401 35 HA2 GLY 6 HA2 GLY 6 9.726 -3.902 -0.939 36 HA3 GLY 6 HA1 GLY 6 8.513 -4.362 -2.129 37 H LYS 7 HN LYS 7 6.303 -2.956 -1.085 38 HA LYS 7 HA LYS 7 6.655 -0.413 -2.230 39 HB2 LYS 7 HB2 LYS 7 4.457 -1.388 -2.157 40 HB3 LYS 7 HB1 LYS 7 4.489 -1.464 -0.401 41 HG2 LYS 7 HG2 LYS 7 4.834 1.230 -1.538 42 HG3 LYS 7 HG1 LYS 7 3.265 0.480 -1.830 43 HD2 LYS 7 HD2 LYS 7 2.882 0.198 0.513 44 HD3 LYS 7 HD1 LYS 7 4.540 0.659 0.895 45 HE2 LYS 7 HE2 LYS 7 3.041 2.669 -0.631 46 HE3 LYS 7 HE1 LYS 7 2.390 2.336 0.973 47 HZ1 LYS 7 HZ1 LYS 7 4.906 2.694 1.610 48 H ARG 8 HN ARG 8 7.376 -1.524 0.965 49 HA ARG 8 HA ARG 8 7.020 0.727 2.507 50 HB2 ARG 8 HB2 ARG 8 7.698 -1.332 3.518 51 HB3 ARG 8 HB1 ARG 8 9.209 -1.336 2.624 52 HG2 ARG 8 HG2 ARG 8 10.175 0.259 3.966 53 HG3 ARG 8 HG1 ARG 8 8.621 0.938 4.453 54 HD2 ARG 8 HD2 ARG 8 9.572 -1.801 5.274 55 HD3 ARG 8 HD1 ARG 8 9.845 -0.350 6.236 56 HE ARG 8 HE ARG 8 7.388 -1.812 5.967 57 HH11 ARG 8 HH11 ARG 8 8.779 1.318 6.711 58 HH12 ARG 8 HH12 ARG 8 7.366 1.889 7.528 59 HH21 ARG 8 HH21 ARG 8 5.519 -1.043 7.038 60 HH22 ARG 8 HH22 ARG 8 5.516 0.551 7.713 61 H LYS 9 HN LYS 9 9.719 0.025 0.311 62 HA LYS 9 HA LYS 9 11.170 2.367 1.067 63 HB2 LYS 9 HB2 LYS 9 12.551 1.937 -0.953 64 HB3 LYS 9 HB1 LYS 9 12.426 0.560 0.124 65 HG2 LYS 9 HG2 LYS 9 10.835 -0.496 -1.355 66 HG3 LYS 9 HG1 LYS 9 10.844 0.917 -2.411 67 HD2 LYS 9 HD2 LYS 9 13.016 0.502 -3.149 68 HD3 LYS 9 HD1 LYS 9 13.390 -0.531 -1.768 69 HE2 LYS 9 HE2 LYS 9 13.129 -1.835 -3.820 70 HE3 LYS 9 HE1 LYS 9 11.896 -2.251 -2.631 71 HZ1 LYS 9 HZ1 LYS 9 10.632 -0.360 -4.020 72 HZ2 LYS 9 HZ2 LYS 9 10.548 -2.005 -4.398 73 HZ3 LYS 9 HZ3 LYS 9 11.617 -1.000 -5.237 74 H SER 10 HN SER 10 8.787 1.654 -1.433 75 HA SER 10 HA SER 10 9.055 3.866 -3.074 76 HB2 SER 10 HB2 SER 10 7.501 2.096 -3.642 77 HB3 SER 10 HB1 SER 10 6.520 2.447 -2.221 78 HG SER 10 HG SER 10 5.488 3.546 -3.751 79 H ASP 11 HN ASP 11 7.060 3.587 -0.142 80 HA ASP 11 HA ASP 11 6.348 6.374 -0.149 81 HB2 ASP 11 HB2 ASP 11 6.061 4.377 2.103 82 HB3 ASP 11 HB1 ASP 11 5.232 5.921 1.954 83 H ARG 12 HN ARG 12 8.625 4.349 1.681 84 HA ARG 12 HA ARG 12 9.447 6.063 3.654 85 HB2 ARG 12 HB2 ARG 12 10.228 3.680 3.185 86 HB3 ARG 12 HB1 ARG 12 11.390 4.387 2.075 87 HG2 ARG 12 HG2 ARG 12 12.621 4.122 4.007 88 HG3 ARG 12 HG1 ARG 12 12.120 5.809 4.098 89 HD2 ARG 12 HD2 ARG 12 10.720 3.515 5.473 90 HD3 ARG 12 HD1 ARG 12 11.885 4.583 6.244 91 HE ARG 12 HE ARG 12 9.133 5.095 5.822 92 HH11 ARG 12 HH11 ARG 12 12.239 6.733 5.880 93 HH12 ARG 12 HH12 ARG 12 11.548 8.275 6.249 94 HH21 ARG 12 HH21 ARG 12 8.248 7.131 6.336 95 HH22 ARG 12 HH22 ARG 12 9.291 8.501 6.508 96 H LYS 13 HN LYS 13 10.579 5.995 0.296 97 HA LYS 13 HA LYS 13 12.192 8.365 0.798 98 HB2 LYS 13 HB2 LYS 13 13.093 8.008 -1.463 99 HB3 LYS 13 HB1 LYS 13 13.298 6.617 -0.416 100 HG2 LYS 13 HG2 LYS 13 12.494 5.417 -2.097 101 HG3 LYS 13 HG1 LYS 13 10.915 6.087 -1.677 102 HD2 LYS 13 HD2 LYS 13 10.945 7.605 -3.398 103 HD3 LYS 13 HD1 LYS 13 12.710 7.665 -3.452 104 HE2 LYS 13 HE2 LYS 13 11.897 6.540 -5.423 105 HE3 LYS 13 HE1 LYS 13 12.720 5.377 -4.385 106 HZ1 LYS 13 HZ1 LYS 13 10.517 4.680 -5.388 107 HZ2 LYS 13 HZ2 LYS 13 9.788 5.740 -4.291 108 HZ3 LYS 13 HZ3 LYS 13 10.706 4.437 -3.725 109 H LYS 14 HN LYS 14 9.398 7.383 -1.185 110 HA LYS 14 HA LYS 14 9.078 9.772 -2.621 111 HB2 LYS 14 HB2 LYS 14 7.799 7.776 -3.194 112 HB3 LYS 14 HB1 LYS 14 6.961 7.843 -1.652 113 HG2 LYS 14 HG2 LYS 14 5.362 8.886 -2.806 114 HG3 LYS 14 HG1 LYS 14 6.397 10.304 -2.649 115 HD2 LYS 14 HD2 LYS 14 6.412 8.380 -4.971 116 HD3 LYS 14 HD1 LYS 14 5.614 9.947 -4.958 117 HE2 LYS 14 HE2 LYS 14 8.569 9.542 -4.526 118 HE3 LYS 14 HE1 LYS 14 7.846 9.894 -6.088 119 HZ1 LYS 14 HZ1 LYS 14 8.737 11.855 -4.643 120 H ALA 15 HN ALA 15 7.427 8.770 0.393 121 HA ALA 15 HA ALA 15 5.949 11.012 0.926 122 HB1 ALA 15 HB1 ALA 15 5.976 8.902 2.257 123 HB2 ALA 15 HB2 ALA 15 5.957 10.373 3.231 124 HB3 ALA 15 HB3 ALA 15 7.456 9.465 3.028 125 H ASN 16 HN ASN 16 9.358 10.484 1.753 126 HA ASN 16 HA ASN 16 9.761 12.911 3.114 127 HB2 ASN 16 HB2 ASN 16 11.245 10.890 3.223 128 HB3 ASN 16 HB1 ASN 16 11.842 11.303 1.618 129 HD21 ASN 16 HD21 ASN 16 11.138 13.245 4.514 130 HD22 ASN 16 HD22 ASN 16 12.706 13.959 4.619 131 H GLN 17 HN GLN 17 10.319 12.050 -0.315 132 HA GLN 17 HA GLN 17 11.231 14.756 -0.857 133 HB2 GLN 17 HB2 GLN 17 11.694 13.933 -3.131 134 HB3 GLN 17 HB1 GLN 17 12.466 12.963 -1.884 135 HG2 GLN 17 HG2 GLN 17 10.572 11.349 -2.095 136 HG3 GLN 17 HG1 GLN 17 10.023 12.277 -3.484 137 HE21 GLN 17 HE21 GLN 17 10.733 11.663 -5.388 138 HE22 GLN 17 HE22 GLN 17 12.133 10.698 -5.687 139 H ASP 18 HN ASP 18 8.514 12.701 -2.003 140 HA ASP 18 HA ASP 18 7.123 15.196 -2.707 141 HB2 ASP 18 HB2 ASP 18 6.404 14.386 -4.798 142 HB3 ASP 18 HB1 ASP 18 8.112 13.982 -4.724 143 HN1 NH2 19 HN1 NH2 19 6.934 13.325 -0.401 144 HN2 NH2 19 HN2 NH2 19 5.274 12.852 -0.355 Start of MODEL 14 1 H1 PHE 1 HT1 PHE 1 -6.339 -2.344 4.918 2 H2 PHE 1 HT2 PHE 1 -5.357 -2.296 3.541 3 H3 PHE 1 HT3 PHE 1 -4.945 -1.385 4.905 4 HA PHE 1 HA PHE 1 -4.578 -3.387 6.187 5 HB2 PHE 1 HB2 PHE 1 -6.287 -4.671 4.809 6 HB3 PHE 1 HB1 PHE 1 -5.034 -4.869 3.588 7 HD1 PHE 1 HD1 PHE 1 -5.165 -5.194 7.307 8 HD2 PHE 1 HD2 PHE 1 -4.157 -6.989 3.581 9 HE1 PHE 1 HE1 PHE 1 -4.345 -7.186 8.494 10 HE2 PHE 1 HE2 PHE 1 -3.336 -8.985 4.763 11 HZ PHE 1 HZ PHE 1 -3.429 -9.085 7.222 12 H GLY 2 HN GLY 2 -2.457 -4.134 6.358 13 HA2 GLY 2 HA2 GLY 2 -0.449 -2.737 5.049 14 HA3 GLY 2 HA1 GLY 2 -0.205 -4.240 5.925 15 H GLY 3 HN GLY 3 0.346 -2.813 3.060 16 HA2 GLY 3 HA2 GLY 3 -0.223 -5.129 1.372 17 HA3 GLY 3 HA1 GLY 3 0.356 -3.563 0.828 18 H PHE 4 HN PHE 4 2.130 -4.072 -0.294 19 HA PHE 4 HA PHE 4 3.978 -6.092 0.545 20 HB2 PHE 4 HB2 PHE 4 4.082 -4.038 -1.666 21 HB3 PHE 4 HB1 PHE 4 5.371 -5.198 -1.372 22 HD1 PHE 4 HD1 PHE 4 1.635 -5.323 -1.643 23 HD2 PHE 4 HD2 PHE 4 5.385 -6.965 -2.810 24 HE1 PHE 4 HE1 PHE 4 0.472 -6.982 -3.033 25 HE2 PHE 4 HE2 PHE 4 4.226 -8.627 -4.204 26 HZ PHE 4 HZ PHE 4 1.766 -8.637 -4.317 27 H THR 5 HN THR 5 5.937 -5.901 1.493 28 HA THR 5 HA THR 5 6.447 -3.830 3.277 29 HB THR 5 HB THR 5 8.468 -5.751 2.098 30 HG1 THR 5 HG1 THR 5 6.713 -5.928 4.334 31 HG21 THR 5 HG21 THR 5 9.768 -4.159 3.186 32 HG22 THR 5 HG22 THR 5 9.491 -5.355 4.453 33 HG23 THR 5 HG23 THR 5 8.549 -3.864 4.426 34 H GLY 6 HN GLY 6 7.702 -4.328 -0.010 35 HA2 GLY 6 HA2 GLY 6 9.627 -2.312 -0.081 36 HA3 GLY 6 HA1 GLY 6 8.731 -2.893 -1.477 37 H LYS 7 HN LYS 7 6.131 -2.094 -0.563 38 HA LYS 7 HA LYS 7 5.882 0.450 -1.620 39 HB2 LYS 7 HB2 LYS 7 3.986 -1.034 -1.383 40 HB3 LYS 7 HB1 LYS 7 4.126 -1.008 0.365 41 HG2 LYS 7 HG2 LYS 7 2.344 0.386 -0.001 42 HG3 LYS 7 HG1 LYS 7 3.674 1.532 0.117 43 HD2 LYS 7 HD2 LYS 7 2.629 0.454 -2.498 44 HD3 LYS 7 HD1 LYS 7 2.041 1.941 -1.758 45 HE2 LYS 7 HE2 LYS 7 4.841 1.359 -2.708 46 HE3 LYS 7 HE1 LYS 7 3.690 2.491 -3.414 47 HZ1 LYS 7 HZ1 LYS 7 4.812 2.846 -0.714 48 H ARG 8 HN ARG 8 6.349 -0.499 1.762 49 HA ARG 8 HA ARG 8 5.886 1.924 3.020 50 HB2 ARG 8 HB2 ARG 8 7.010 -0.591 3.709 51 HB3 ARG 8 HB1 ARG 8 8.098 0.655 4.301 52 HG2 ARG 8 HG2 ARG 8 6.695 0.357 6.091 53 HG3 ARG 8 HG1 ARG 8 5.937 1.720 5.269 54 HD2 ARG 8 HD2 ARG 8 5.114 -1.165 4.946 55 HD3 ARG 8 HD1 ARG 8 4.331 -0.015 6.024 56 HE ARG 8 HE ARG 8 4.332 1.060 3.439 57 HH11 ARG 8 HH11 ARG 8 2.880 -1.571 5.228 58 HH12 ARG 8 HH12 ARG 8 1.467 -1.631 4.232 59 HH21 ARG 8 HH21 ARG 8 2.472 0.980 2.127 60 HH22 ARG 8 HH22 ARG 8 1.237 -0.186 2.464 61 H LYS 9 HN LYS 9 9.082 0.700 1.989 62 HA LYS 9 HA LYS 9 10.383 3.154 2.607 63 HB2 LYS 9 HB2 LYS 9 11.542 0.984 2.661 64 HB3 LYS 9 HB1 LYS 9 11.382 0.860 0.915 65 HG2 LYS 9 HG2 LYS 9 12.787 2.819 0.623 66 HG3 LYS 9 HG1 LYS 9 12.906 3.015 2.372 67 HD2 LYS 9 HD2 LYS 9 13.961 0.765 2.492 68 HD3 LYS 9 HD1 LYS 9 13.946 0.707 0.728 69 HE2 LYS 9 HE2 LYS 9 15.379 2.746 2.432 70 HE3 LYS 9 HE1 LYS 9 16.129 1.403 1.573 71 HZ1 LYS 9 HZ1 LYS 9 14.845 3.812 0.428 72 HZ2 LYS 9 HZ2 LYS 9 15.162 2.437 -0.504 73 HZ3 LYS 9 HZ3 LYS 9 16.437 3.277 0.224 74 H SER 10 HN SER 10 9.409 1.701 -0.499 75 HA SER 10 HA SER 10 10.567 3.532 -2.215 76 HB2 SER 10 HB2 SER 10 7.941 2.071 -2.550 77 HB3 SER 10 HB1 SER 10 8.804 2.892 -3.849 78 HG SER 10 HG SER 10 9.411 0.515 -2.523 79 H ASP 11 HN ASP 11 7.178 3.660 -1.091 80 HA ASP 11 HA ASP 11 6.687 6.222 -2.189 81 HB2 ASP 11 HB2 ASP 11 5.216 4.793 0.037 82 HB3 ASP 11 HB1 ASP 11 4.617 6.187 -0.864 83 H ARG 12 HN ARG 12 7.762 5.157 1.012 84 HA ARG 12 HA ARG 12 7.499 7.578 2.388 85 HB2 ARG 12 HB2 ARG 12 8.008 5.493 3.541 86 HB3 ARG 12 HB1 ARG 12 9.560 5.387 2.723 87 HG2 ARG 12 HG2 ARG 12 10.259 7.466 3.868 88 HG3 ARG 12 HG1 ARG 12 8.730 7.454 4.748 89 HD2 ARG 12 HD2 ARG 12 10.808 5.268 4.820 90 HD3 ARG 12 HD1 ARG 12 10.582 6.497 6.062 91 HE ARG 12 HE ARG 12 9.099 4.102 5.754 92 HH11 ARG 12 HH11 ARG 12 8.758 7.445 6.747 93 HH12 ARG 12 HH12 ARG 12 7.362 7.138 7.722 94 HH21 ARG 12 HH21 ARG 12 7.263 3.707 7.043 95 HH22 ARG 12 HH22 ARG 12 6.514 5.017 7.893 96 H LYS 13 HN LYS 13 10.132 6.333 0.391 97 HA LYS 13 HA LYS 13 11.958 8.423 0.839 98 HB2 LYS 13 HB2 LYS 13 12.600 6.282 -0.187 99 HB3 LYS 13 HB1 LYS 13 11.644 6.673 -1.609 100 HG2 LYS 13 HG2 LYS 13 13.107 8.625 -2.010 101 HG3 LYS 13 HG1 LYS 13 14.095 8.125 -0.638 102 HD2 LYS 13 HD2 LYS 13 13.569 6.444 -3.086 103 HD3 LYS 13 HD1 LYS 13 15.021 7.411 -2.818 104 HE2 LYS 13 HE2 LYS 13 15.504 6.108 -0.798 105 HE3 LYS 13 HE1 LYS 13 14.062 5.135 -1.086 106 HZ1 LYS 13 HZ1 LYS 13 16.634 5.107 -2.472 107 HZ2 LYS 13 HZ2 LYS 13 15.254 4.793 -3.397 108 HZ3 LYS 13 HZ3 LYS 13 15.615 3.821 -2.062 109 H LYS 14 HN LYS 14 9.523 7.954 -1.710 110 HA LYS 14 HA LYS 14 10.047 10.319 -3.141 111 HB2 LYS 14 HB2 LYS 14 8.727 8.501 -4.090 112 HB3 LYS 14 HB1 LYS 14 7.482 8.739 -2.875 113 HG2 LYS 14 HG2 LYS 14 6.522 9.830 -4.619 114 HG3 LYS 14 HG1 LYS 14 7.420 11.169 -3.910 115 HD2 LYS 14 HD2 LYS 14 8.453 9.444 -6.158 116 HD3 LYS 14 HD1 LYS 14 7.610 10.972 -6.399 117 HE2 LYS 14 HE2 LYS 14 10.128 10.692 -4.771 118 HE3 LYS 14 HE1 LYS 14 10.114 11.096 -6.483 119 HZ1 LYS 14 HZ1 LYS 14 8.566 13.020 -5.580 120 H ALA 15 HN ALA 15 7.777 9.638 -0.496 121 HA ALA 15 HA ALA 15 6.544 12.180 -0.456 122 HB1 ALA 15 HB1 ALA 15 6.791 10.231 1.827 123 HB2 ALA 15 HB2 ALA 15 5.590 10.126 0.539 124 HB3 ALA 15 HB3 ALA 15 5.586 11.504 1.641 125 H ASN 16 HN ASN 16 9.274 10.866 1.418 126 HA ASN 16 HA ASN 16 9.579 13.117 3.105 127 HB2 ASN 16 HB2 ASN 16 10.483 10.852 3.594 128 HB3 ASN 16 HB1 ASN 16 11.668 11.073 2.317 129 HD21 ASN 16 HD21 ASN 16 11.001 13.947 4.054 130 HD22 ASN 16 HD22 ASN 16 12.390 13.912 5.074 131 H GLN 17 HN GLN 17 11.433 12.119 0.212 132 HA GLN 17 HA GLN 17 12.984 14.523 0.163 133 HB2 GLN 17 HB2 GLN 17 12.652 12.218 -1.735 134 HB3 GLN 17 HB1 GLN 17 13.570 13.642 -2.199 135 HG2 GLN 17 HG2 GLN 17 15.018 11.869 -1.386 136 HG3 GLN 17 HG1 GLN 17 15.101 13.293 -0.353 137 HE21 GLN 17 HE21 GLN 17 14.700 9.973 -0.451 138 HE22 GLN 17 HE22 GLN 17 14.152 9.726 1.168 139 H ASP 18 HN ASP 18 10.222 13.339 -1.722 140 HA ASP 18 HA ASP 18 9.695 16.093 -2.581 141 HB2 ASP 18 HB2 ASP 18 9.012 14.994 -4.853 142 HB3 ASP 18 HB1 ASP 18 10.705 15.349 -4.533 143 HN1 NH2 19 HN1 NH2 19 8.217 15.492 -0.651 144 HN2 NH2 19 HN2 NH2 19 6.657 14.884 -1.075 Start of MODEL 15 1 H1 PHE 1 HT1 PHE 1 -3.869 1.195 0.780 2 H2 PHE 1 HT2 PHE 1 -2.283 1.719 1.052 3 H3 PHE 1 HT3 PHE 1 -3.199 1.096 2.329 4 HA PHE 1 HA PHE 1 -3.142 -1.077 1.494 5 HB2 PHE 1 HB2 PHE 1 -3.555 -0.422 -0.856 6 HB3 PHE 1 HB1 PHE 1 -1.889 0.130 -0.993 7 HD1 PHE 1 HD2 PHE 1 -3.442 -2.985 0.388 8 HD2 PHE 1 HD1 PHE 1 -0.710 -1.260 -2.387 9 HE1 PHE 1 HE2 PHE 1 -2.746 -5.236 -0.325 10 HE2 PHE 1 HE1 PHE 1 -0.013 -3.508 -3.102 11 HZ PHE 1 HZ PHE 1 -1.028 -5.499 -2.070 12 H GLY 2 HN GLY 2 -1.610 0.067 3.369 13 HA2 GLY 2 HA2 GLY 2 1.205 -0.150 2.700 14 HA3 GLY 2 HA1 GLY 2 0.532 0.264 4.268 15 H GLY 3 HN GLY 3 -0.146 -2.621 2.288 16 HA2 GLY 3 HA2 GLY 3 0.552 -4.290 4.582 17 HA3 GLY 3 HA1 GLY 3 -0.341 -4.799 3.158 18 H PHE 4 HN PHE 4 1.419 -3.919 1.160 19 HA PHE 4 HA PHE 4 3.190 -6.087 0.990 20 HB2 PHE 4 HB2 PHE 4 2.215 -4.376 -0.816 21 HB3 PHE 4 HB1 PHE 4 3.777 -3.606 -0.559 22 HD1 PHE 4 HD1 PHE 4 2.513 -7.098 -0.968 23 HD2 PHE 4 HD2 PHE 4 5.362 -4.150 -2.119 24 HE1 PHE 4 HE1 PHE 4 3.542 -8.706 -2.517 25 HE2 PHE 4 HE2 PHE 4 6.396 -5.753 -3.673 26 HZ PHE 4 HZ PHE 4 5.486 -8.034 -3.874 27 H THR 5 HN THR 5 5.071 -6.427 1.982 28 HA THR 5 HA THR 5 6.318 -4.560 3.666 29 HB THR 5 HB THR 5 6.636 -6.941 4.013 30 HG1 THR 5 HG1 THR 5 8.441 -6.332 4.911 31 HG21 THR 5 HG21 THR 5 8.471 -7.055 1.636 32 HG22 THR 5 HG22 THR 5 6.755 -7.434 1.492 33 HG23 THR 5 HG23 THR 5 7.780 -8.384 2.567 34 H GLY 6 HN GLY 6 6.966 -5.433 0.305 35 HA2 GLY 6 HA2 GLY 6 9.414 -4.090 0.001 36 HA3 GLY 6 HA1 GLY 6 8.294 -4.474 -1.296 37 H LYS 7 HN LYS 7 6.106 -2.885 -0.090 38 HA LYS 7 HA LYS 7 6.504 -0.473 -1.418 39 HB2 LYS 7 HB2 LYS 7 4.281 -1.322 -0.897 40 HB3 LYS 7 HB1 LYS 7 4.565 -1.082 0.822 41 HG2 LYS 7 HG2 LYS 7 5.059 1.404 -0.360 42 HG3 LYS 7 HG1 LYS 7 3.618 0.779 -1.159 43 HD2 LYS 7 HD2 LYS 7 2.449 0.575 0.879 44 HD3 LYS 7 HD1 LYS 7 3.922 0.776 1.833 45 HE2 LYS 7 HE2 LYS 7 2.713 2.905 0.069 46 HE3 LYS 7 HE1 LYS 7 2.463 2.789 1.811 47 HZ1 LYS 7 HZ1 LYS 7 4.777 3.818 0.469 48 H ARG 8 HN ARG 8 7.412 -1.345 1.860 49 HA ARG 8 HA ARG 8 7.509 0.987 3.242 50 HB2 ARG 8 HB2 ARG 8 8.356 -1.225 4.038 51 HB3 ARG 8 HB1 ARG 8 9.818 -0.959 3.104 52 HG2 ARG 8 HG2 ARG 8 8.925 0.961 5.229 53 HG3 ARG 8 HG1 ARG 8 9.894 -0.463 5.601 54 HD2 ARG 8 HD2 ARG 8 11.626 0.341 4.039 55 HD3 ARG 8 HD1 ARG 8 10.657 1.775 3.722 56 HE ARG 8 HE ARG 8 11.496 2.679 5.626 57 HH11 ARG 8 HH11 ARG 8 11.807 -0.800 5.906 58 HH12 ARG 8 HH12 ARG 8 12.583 -0.728 7.450 59 HH21 ARG 8 HH21 ARG 8 12.526 2.760 7.666 60 HH22 ARG 8 HH22 ARG 8 12.993 1.285 8.447 61 H LYS 9 HN LYS 9 9.986 -0.055 0.911 62 HA LYS 9 HA LYS 9 11.664 2.163 1.083 63 HB2 LYS 9 HB2 LYS 9 12.214 0.062 -0.099 64 HB3 LYS 9 HB1 LYS 9 11.070 0.491 -1.361 65 HG2 LYS 9 HG2 LYS 9 12.390 2.416 -1.964 66 HG3 LYS 9 HG1 LYS 9 13.504 2.102 -0.632 67 HD2 LYS 9 HD2 LYS 9 12.997 0.125 -2.845 68 HD3 LYS 9 HD1 LYS 9 14.258 1.354 -2.932 69 HE2 LYS 9 HE2 LYS 9 15.285 -0.651 -2.168 70 HE3 LYS 9 HE1 LYS 9 15.178 0.433 -0.786 71 HZ1 LYS 9 HZ1 LYS 9 13.818 -0.957 0.293 72 HZ2 LYS 9 HZ2 LYS 9 14.391 -2.131 -0.778 73 HZ3 LYS 9 HZ3 LYS 9 12.923 -1.354 -1.087 74 H SER 10 HN SER 10 8.925 1.575 -1.109 75 HA SER 10 HA SER 10 9.059 3.995 -2.523 76 HB2 SER 10 HB2 SER 10 7.731 2.082 -3.305 77 HB3 SER 10 HB1 SER 10 6.633 2.273 -1.938 78 HG SER 10 HG SER 10 6.753 3.656 -4.300 79 H ASP 11 HN ASP 11 7.346 3.129 0.462 80 HA ASP 11 HA ASP 11 5.833 5.449 0.827 81 HB2 ASP 11 HB2 ASP 11 7.091 3.539 2.795 82 HB3 ASP 11 HB1 ASP 11 6.170 4.928 3.336 83 H ARG 12 HN ARG 12 9.080 4.675 2.045 84 HA ARG 12 HA ARG 12 9.596 7.142 3.282 85 HB2 ARG 12 HB2 ARG 12 10.828 5.091 3.791 86 HB3 ARG 12 HB1 ARG 12 11.509 5.080 2.175 87 HG2 ARG 12 HG2 ARG 12 12.003 7.289 4.157 88 HG3 ARG 12 HG1 ARG 12 13.028 5.864 4.015 89 HD2 ARG 12 HD2 ARG 12 12.529 7.994 1.941 90 HD3 ARG 12 HD1 ARG 12 14.037 7.637 2.771 91 HE ARG 12 HE ARG 12 13.114 6.442 0.395 92 HH11 ARG 12 HH11 ARG 12 14.760 5.534 3.365 93 HH12 ARG 12 HH12 ARG 12 15.584 4.203 2.628 94 HH21 ARG 12 HH21 ARG 12 14.197 4.692 -0.544 95 HH22 ARG 12 HH22 ARG 12 15.270 3.727 0.415 96 H LYS 13 HN LYS 13 10.759 5.901 0.152 97 HA LYS 13 HA LYS 13 12.175 8.143 -0.645 98 HB2 LYS 13 HB2 LYS 13 12.015 5.764 -1.672 99 HB3 LYS 13 HB1 LYS 13 10.720 6.449 -2.643 100 HG2 LYS 13 HG2 LYS 13 12.233 8.096 -3.562 101 HG3 LYS 13 HG1 LYS 13 13.533 7.517 -2.517 102 HD2 LYS 13 HD2 LYS 13 13.469 5.342 -3.624 103 HD3 LYS 13 HD1 LYS 13 12.145 5.892 -4.653 104 HE2 LYS 13 HE2 LYS 13 14.195 6.026 -5.897 105 HE3 LYS 13 HE1 LYS 13 13.643 7.661 -5.542 106 HZ1 LYS 13 HZ1 LYS 13 15.294 7.930 -3.918 107 HZ2 LYS 13 HZ2 LYS 13 16.088 7.182 -5.209 108 HZ3 LYS 13 HZ3 LYS 13 15.643 6.275 -3.852 109 H LYS 14 HN LYS 14 8.750 7.386 -1.320 110 HA LYS 14 HA LYS 14 8.291 9.739 -2.850 111 HB2 LYS 14 HB2 LYS 14 6.793 7.864 -3.111 112 HB3 LYS 14 HB1 LYS 14 6.365 7.910 -1.406 113 HG2 LYS 14 HG2 LYS 14 4.604 8.850 -2.808 114 HG3 LYS 14 HG1 LYS 14 5.272 10.059 -1.712 115 HD2 LYS 14 HD2 LYS 14 6.809 10.668 -3.713 116 HD3 LYS 14 HD1 LYS 14 5.624 9.785 -4.678 117 HE2 LYS 14 HE2 LYS 14 5.074 12.131 -4.694 118 HE3 LYS 14 HE1 LYS 14 3.851 11.253 -3.775 119 HZ1 LYS 14 HZ1 LYS 14 5.107 12.036 -1.745 120 H ALA 15 HN ALA 15 7.694 8.918 0.557 121 HA ALA 15 HA ALA 15 6.386 11.241 1.347 122 HB1 ALA 15 HB1 ALA 15 8.214 9.447 2.934 123 HB2 ALA 15 HB2 ALA 15 6.462 9.316 2.776 124 HB3 ALA 15 HB3 ALA 15 7.172 10.685 3.633 125 H ASN 16 HN ASN 16 9.881 10.585 1.219 126 HA ASN 16 HA ASN 16 10.684 13.043 2.380 127 HB2 ASN 16 HB2 ASN 16 12.153 11.048 2.224 128 HB3 ASN 16 HB1 ASN 16 12.223 11.259 0.477 129 HD21 ASN 16 HD21 ASN 16 13.781 11.867 3.317 130 HD22 ASN 16 HD22 ASN 16 14.796 13.169 2.810 131 H GLN 17 HN GLN 17 10.375 11.955 -0.975 132 HA GLN 17 HA GLN 17 11.279 14.216 -2.307 133 HB2 GLN 17 HB2 GLN 17 10.810 12.071 -3.396 134 HB3 GLN 17 HB1 GLN 17 9.090 12.288 -3.106 135 HG2 GLN 17 HG2 GLN 17 9.150 14.295 -4.554 136 HG3 GLN 17 HG1 GLN 17 10.840 13.942 -4.912 137 HE21 GLN 17 HE21 GLN 17 11.247 12.686 -6.614 138 HE22 GLN 17 HE22 GLN 17 10.096 11.679 -7.417 139 H ASP 18 HN ASP 18 7.923 13.407 -1.366 140 HA ASP 18 HA ASP 18 6.925 15.968 -2.211 141 HB2 ASP 18 HB2 ASP 18 5.587 13.772 -0.612 142 HB3 ASP 18 HB1 ASP 18 4.771 15.189 -1.264 143 HN1 NH2 19 HN1 NH2 19 6.394 17.712 -0.964 144 HN2 NH2 19 HN2 NH2 19 6.777 17.851 0.715 Start of MODEL 16 1 H1 PHE 1 HT1 PHE 1 -2.254 -4.755 7.796 2 H2 PHE 1 HT2 PHE 1 -2.010 -6.374 7.370 3 H3 PHE 1 HT3 PHE 1 -3.519 -5.870 7.940 4 HA PHE 1 HA PHE 1 -3.375 -6.220 5.482 5 HB2 PHE 1 HB2 PHE 1 -5.091 -4.845 6.698 6 HB3 PHE 1 HB1 PHE 1 -4.088 -3.427 6.421 7 HD1 PHE 1 HD1 PHE 1 -5.125 -6.262 4.219 8 HD2 PHE 1 HD2 PHE 1 -5.114 -2.059 4.891 9 HE1 PHE 1 HE1 PHE 1 -6.231 -5.915 2.049 10 HE2 PHE 1 HE2 PHE 1 -6.220 -1.706 2.723 11 HZ PHE 1 HZ PHE 1 -6.780 -3.635 1.298 12 H GLY 2 HN GLY 2 -0.693 -6.026 5.761 13 HA2 GLY 2 HA2 GLY 2 0.495 -3.628 4.862 14 HA3 GLY 2 HA1 GLY 2 1.229 -5.222 4.800 15 H GLY 3 HN GLY 3 1.002 -2.839 2.883 16 HA2 GLY 3 HA2 GLY 3 -0.498 -3.760 0.633 17 HA3 GLY 3 HA1 GLY 3 0.679 -2.456 0.637 18 H PHE 4 HN PHE 4 2.029 -2.861 -0.997 19 HA PHE 4 HA PHE 4 2.820 -5.576 -1.641 20 HB2 PHE 4 HB2 PHE 4 3.359 -2.905 -2.932 21 HB3 PHE 4 HB1 PHE 4 4.125 -4.387 -3.488 22 HD1 PHE 4 HD2 PHE 4 0.646 -4.256 -2.253 23 HD2 PHE 4 HD1 PHE 4 3.184 -4.351 -5.672 24 HE1 PHE 4 HE2 PHE 4 -1.295 -4.734 -3.677 25 HE2 PHE 4 HE1 PHE 4 1.240 -4.829 -7.101 26 HZ PHE 4 HZ PHE 4 -1.002 -5.021 -6.104 27 H THR 5 HN THR 5 3.737 -5.020 0.858 28 HA THR 5 HA THR 5 5.534 -4.866 2.227 29 HB THR 5 HB THR 5 7.522 -6.165 1.508 30 HG1 THR 5 HG1 THR 5 6.128 -6.680 -0.914 31 HG21 THR 5 HG21 THR 5 4.865 -7.462 0.892 32 HG22 THR 5 HG22 THR 5 5.583 -7.286 2.493 33 HG23 THR 5 HG23 THR 5 6.363 -8.308 1.285 34 H GLY 6 HN GLY 6 7.594 -4.595 -0.642 35 HA2 GLY 6 HA2 GLY 6 9.251 -2.624 0.355 36 HA3 GLY 6 HA1 GLY 6 9.024 -2.957 -1.351 37 H LYS 7 HN LYS 7 6.101 -2.185 -1.117 38 HA LYS 7 HA LYS 7 6.209 0.377 -2.085 39 HB2 LYS 7 HB2 LYS 7 4.198 -1.384 -1.664 40 HB3 LYS 7 HB1 LYS 7 3.836 -0.206 -0.411 41 HG2 LYS 7 HG2 LYS 7 3.981 0.237 -3.379 42 HG3 LYS 7 HG1 LYS 7 2.581 0.400 -2.321 43 HD2 LYS 7 HD2 LYS 7 5.047 2.135 -2.180 44 HD3 LYS 7 HD1 LYS 7 3.571 2.569 -3.037 45 HE2 LYS 7 HE2 LYS 7 2.318 2.493 -0.944 46 HE3 LYS 7 HE1 LYS 7 3.777 2.012 -0.076 47 HZ1 LYS 7 HZ1 LYS 7 3.469 4.615 -1.436 48 H ARG 8 HN ARG 8 5.722 -0.583 1.317 49 HA ARG 8 HA ARG 8 5.187 1.810 2.509 50 HB2 ARG 8 HB2 ARG 8 6.100 0.932 4.554 51 HB3 ARG 8 HB1 ARG 8 5.305 -0.368 3.679 52 HG2 ARG 8 HG2 ARG 8 7.534 -1.094 2.853 53 HG3 ARG 8 HG1 ARG 8 8.266 0.132 3.885 54 HD2 ARG 8 HD2 ARG 8 6.564 -2.183 4.808 55 HD3 ARG 8 HD1 ARG 8 8.315 -2.064 4.949 56 HE ARG 8 HE ARG 8 8.063 -0.614 6.725 57 HH11 ARG 8 HH11 ARG 8 4.924 -1.282 5.313 58 HH12 ARG 8 HH12 ARG 8 4.055 -0.462 6.564 59 HH21 ARG 8 HH21 ARG 8 6.906 0.464 8.364 60 HH22 ARG 8 HH22 ARG 8 5.177 0.524 8.295 61 H LYS 9 HN LYS 9 8.403 0.650 1.567 62 HA LYS 9 HA LYS 9 9.802 2.871 2.680 63 HB2 LYS 9 HB2 LYS 9 10.893 0.704 2.265 64 HB3 LYS 9 HB1 LYS 9 10.672 0.926 0.535 65 HG2 LYS 9 HG2 LYS 9 12.095 2.948 0.655 66 HG3 LYS 9 HG1 LYS 9 12.380 2.604 2.361 67 HD2 LYS 9 HD2 LYS 9 14.228 1.787 1.014 68 HD3 LYS 9 HD1 LYS 9 13.362 0.437 1.748 69 HE2 LYS 9 HE2 LYS 9 13.941 -0.017 -0.590 70 HE3 LYS 9 HE1 LYS 9 12.196 0.018 -0.344 71 HZ1 LYS 9 HZ1 LYS 9 12.071 2.166 -1.322 72 HZ2 LYS 9 HZ2 LYS 9 12.989 1.203 -2.365 73 HZ3 LYS 9 HZ3 LYS 9 13.755 2.330 -1.364 74 H SER 10 HN SER 10 8.602 2.096 -0.560 75 HA SER 10 HA SER 10 9.764 4.139 -2.018 76 HB2 SER 10 HB2 SER 10 8.510 2.313 -3.054 77 HB3 SER 10 HB1 SER 10 7.008 2.944 -2.379 78 HG SER 10 HG SER 10 6.973 4.474 -3.853 79 H ASP 11 HN ASP 11 6.601 4.220 -0.374 80 HA ASP 11 HA ASP 11 6.127 6.957 -1.019 81 HB2 ASP 11 HB2 ASP 11 4.577 6.338 1.272 82 HB3 ASP 11 HB1 ASP 11 4.050 6.425 -0.402 83 H ARG 12 HN ARG 12 7.496 5.326 1.798 84 HA ARG 12 HA ARG 12 7.599 7.525 3.538 85 HB2 ARG 12 HB2 ARG 12 7.994 5.213 4.265 86 HB3 ARG 12 HB1 ARG 12 9.483 5.167 3.334 87 HG2 ARG 12 HG2 ARG 12 10.008 5.494 5.648 88 HG3 ARG 12 HG1 ARG 12 10.388 6.970 4.762 89 HD2 ARG 12 HD2 ARG 12 9.287 7.492 6.868 90 HD3 ARG 12 HD1 ARG 12 8.275 7.959 5.503 91 HE ARG 12 HE ARG 12 6.689 6.531 6.284 92 HH11 ARG 12 HH11 ARG 12 9.770 5.487 7.587 93 HH12 ARG 12 HH12 ARG 12 9.077 4.203 8.516 94 HH21 ARG 12 HH21 ARG 12 5.790 4.834 7.508 95 HH22 ARG 12 HH22 ARG 12 6.821 3.832 8.472 96 H LYS 13 HN LYS 13 10.017 6.298 1.241 97 HA LYS 13 HA LYS 13 11.924 8.348 1.764 98 HB2 LYS 13 HB2 LYS 13 11.660 6.436 -0.560 99 HB3 LYS 13 HB1 LYS 13 13.038 7.495 -0.300 100 HG2 LYS 13 HG2 LYS 13 12.127 5.334 1.591 101 HG3 LYS 13 HG1 LYS 13 13.457 5.194 0.440 102 HD2 LYS 13 HD2 LYS 13 13.288 7.153 2.733 103 HD3 LYS 13 HD1 LYS 13 14.281 5.696 2.686 104 HE2 LYS 13 HE2 LYS 13 14.534 8.057 0.822 105 HE3 LYS 13 HE1 LYS 13 15.583 7.723 2.198 106 HZ1 LYS 13 HZ1 LYS 13 15.343 6.216 -0.335 107 HZ2 LYS 13 HZ2 LYS 13 16.033 5.517 1.042 108 HZ3 LYS 13 HZ3 LYS 13 16.726 6.901 0.359 109 H LYS 14 HN LYS 14 9.550 7.835 -0.828 110 HA LYS 14 HA LYS 14 10.224 9.984 -2.456 111 HB2 LYS 14 HB2 LYS 14 8.561 8.129 -2.953 112 HB3 LYS 14 HB1 LYS 14 7.391 9.049 -2.018 113 HG2 LYS 14 HG2 LYS 14 7.033 9.551 -4.314 114 HG3 LYS 14 HG1 LYS 14 7.778 10.970 -3.574 115 HD2 LYS 14 HD2 LYS 14 9.968 10.241 -4.433 116 HD3 LYS 14 HD1 LYS 14 9.191 8.861 -5.207 117 HE2 LYS 14 HE2 LYS 14 9.511 10.536 -6.871 118 HE3 LYS 14 HE1 LYS 14 7.790 10.473 -6.502 119 HZ1 LYS 14 HZ1 LYS 14 7.967 12.689 -6.029 120 H ALA 15 HN ALA 15 8.317 9.940 0.506 121 HA ALA 15 HA ALA 15 7.016 12.377 0.331 122 HB1 ALA 15 HB1 ALA 15 6.587 10.812 2.125 123 HB2 ALA 15 HB2 ALA 15 7.014 12.389 2.790 124 HB3 ALA 15 HB3 ALA 15 8.201 11.084 2.783 125 H ASN 16 HN ASN 16 10.304 11.755 1.587 126 HA ASN 16 HA ASN 16 10.822 14.550 2.044 127 HB2 ASN 16 HB2 ASN 16 12.698 12.175 2.039 128 HB3 ASN 16 HB1 ASN 16 13.123 13.795 2.569 129 HD21 ASN 16 HD21 ASN 16 10.083 13.657 3.615 130 HD22 ASN 16 HD22 ASN 16 10.310 12.933 5.163 131 H GLN 17 HN GLN 17 11.904 12.132 -0.320 132 HA GLN 17 HA GLN 17 13.644 13.754 -1.789 133 HB2 GLN 17 HB2 GLN 17 11.984 11.396 -2.698 134 HB3 GLN 17 HB1 GLN 17 13.312 12.098 -3.613 135 HG2 GLN 17 HG2 GLN 17 14.881 11.486 -1.891 136 HG3 GLN 17 HG1 GLN 17 13.575 10.901 -0.863 137 HE21 GLN 17 HE21 GLN 17 15.965 9.944 -2.870 138 HE22 GLN 17 HE22 GLN 17 15.337 8.416 -3.376 139 H ASP 18 HN ASP 18 10.169 13.180 -2.199 140 HA ASP 18 HA ASP 18 9.763 15.716 -3.439 141 HB2 ASP 18 HB2 ASP 18 8.771 14.642 -5.571 142 HB3 ASP 18 HB1 ASP 18 10.519 14.818 -5.465 143 HN1 NH2 19 HN1 NH2 19 8.198 16.009 -1.889 144 HN2 NH2 19 HN2 NH2 19 6.709 15.136 -1.861 Start of MODEL 17 1 H1 PHE 1 HT1 PHE 1 0.874 -8.787 6.371 2 H2 PHE 1 HT2 PHE 1 -0.806 -8.704 6.551 3 H3 PHE 1 HT3 PHE 1 0.116 -7.286 6.545 4 HA PHE 1 HA PHE 1 0.841 -7.932 4.225 5 HB2 PHE 1 HB2 PHE 1 -1.611 -9.690 4.530 6 HB3 PHE 1 HB1 PHE 1 -0.731 -9.416 3.033 7 HD1 PHE 1 HD1 PHE 1 -0.304 -10.757 6.478 8 HD2 PHE 1 HD2 PHE 1 0.996 -10.839 2.424 9 HE1 PHE 1 HE1 PHE 1 1.139 -12.682 6.984 10 HE2 PHE 1 HE2 PHE 1 2.441 -12.766 2.924 11 HZ PHE 1 HZ PHE 1 2.514 -13.690 5.206 12 H GLY 2 HN GLY 2 0.053 -5.655 5.199 13 HA2 GLY 2 HA2 GLY 2 -2.636 -4.889 4.645 14 HA3 GLY 2 HA1 GLY 2 -1.294 -3.804 4.971 15 H GLY 3 HN GLY 3 -1.981 -2.341 3.371 16 HA2 GLY 3 HA2 GLY 3 -2.205 -3.243 0.621 17 HA3 GLY 3 HA1 GLY 3 -2.413 -1.598 1.202 18 H PHE 4 HN PHE 4 -0.335 -3.802 -0.327 19 HA PHE 4 HA PHE 4 1.872 -3.786 -0.926 20 HB2 PHE 4 HB2 PHE 4 2.462 -1.681 -2.190 21 HB3 PHE 4 HB1 PHE 4 0.965 -2.466 -2.673 22 HD1 PHE 4 HD2 PHE 4 2.286 0.330 -0.599 23 HD2 PHE 4 HD1 PHE 4 -1.020 -1.274 -2.748 24 HE1 PHE 4 HE2 PHE 4 1.075 2.449 -0.309 25 HE2 PHE 4 HE1 PHE 4 -2.234 0.846 -2.466 26 HZ PHE 4 HZ PHE 4 -1.189 2.709 -1.244 27 H THR 5 HN THR 5 1.694 -3.385 1.845 28 HA THR 5 HA THR 5 3.147 -1.205 2.836 29 HB THR 5 HB THR 5 3.577 -2.581 4.836 30 HG1 THR 5 HG1 THR 5 3.579 -4.684 4.661 31 HG21 THR 5 HG21 THR 5 1.442 -1.481 4.709 32 HG22 THR 5 HG22 THR 5 1.199 -3.092 5.385 33 HG23 THR 5 HG23 THR 5 0.787 -2.770 3.700 34 H GLY 6 HN GLY 6 4.215 -4.165 1.312 35 HA2 GLY 6 HA2 GLY 6 6.831 -4.377 2.173 36 HA3 GLY 6 HA1 GLY 6 6.277 -4.831 0.571 37 H LYS 7 HN LYS 7 5.546 -2.208 -0.344 38 HA LYS 7 HA LYS 7 8.213 -1.223 -0.947 39 HB2 LYS 7 HB2 LYS 7 7.182 0.102 -2.660 40 HB3 LYS 7 HB1 LYS 7 6.466 -1.504 -2.717 41 HG2 LYS 7 HG2 LYS 7 4.424 -0.771 -2.067 42 HG3 LYS 7 HG1 LYS 7 5.079 0.520 -1.062 43 HD2 LYS 7 HD2 LYS 7 5.828 1.421 -3.473 44 HD3 LYS 7 HD1 LYS 7 4.392 0.506 -3.941 45 HE2 LYS 7 HE2 LYS 7 3.796 2.809 -3.480 46 HE3 LYS 7 HE1 LYS 7 3.081 1.746 -2.268 47 HZ1 LYS 7 HZ1 LYS 7 4.878 2.464 -0.753 48 H ARG 8 HN ARG 8 7.228 -0.772 1.788 49 HA ARG 8 HA ARG 8 6.337 1.885 2.096 50 HB2 ARG 8 HB2 ARG 8 6.959 1.653 4.452 51 HB3 ARG 8 HB1 ARG 8 6.065 0.258 3.879 52 HG2 ARG 8 HG2 ARG 8 7.718 -0.706 5.153 53 HG3 ARG 8 HG1 ARG 8 8.408 -0.793 3.533 54 HD2 ARG 8 HD2 ARG 8 9.809 1.099 3.956 55 HD3 ARG 8 HD1 ARG 8 8.987 1.440 5.473 56 HE ARG 8 HE ARG 8 10.412 -0.012 6.474 57 HH11 ARG 8 HH11 ARG 8 10.257 -0.902 3.086 58 HH12 ARG 8 HH12 ARG 8 11.415 -2.176 3.248 59 HH21 ARG 8 HH21 ARG 8 11.933 -1.685 6.671 60 HH22 ARG 8 HH22 ARG 8 12.368 -2.620 5.280 61 H LYS 9 HN LYS 9 9.540 0.507 1.761 62 HA LYS 9 HA LYS 9 11.034 2.721 2.645 63 HB2 LYS 9 HB2 LYS 9 11.972 0.463 2.339 64 HB3 LYS 9 HB1 LYS 9 11.770 0.614 0.602 65 HG2 LYS 9 HG2 LYS 9 13.478 2.518 2.172 66 HG3 LYS 9 HG1 LYS 9 14.096 0.982 1.565 67 HD2 LYS 9 HD2 LYS 9 13.448 1.666 -0.722 68 HD3 LYS 9 HD1 LYS 9 12.930 3.226 -0.084 69 HE2 LYS 9 HE2 LYS 9 15.200 3.662 0.707 70 HE3 LYS 9 HE1 LYS 9 15.722 2.100 0.077 71 HZ1 LYS 9 HZ1 LYS 9 16.219 4.032 -1.384 72 HZ2 LYS 9 HZ2 LYS 9 14.557 4.243 -1.613 73 HZ3 LYS 9 HZ3 LYS 9 15.307 2.820 -2.134 74 H SER 10 HN SER 10 9.925 1.800 -0.603 75 HA SER 10 HA SER 10 11.118 3.964 -1.957 76 HB2 SER 10 HB2 SER 10 8.714 2.315 -2.759 77 HB3 SER 10 HB1 SER 10 9.644 3.360 -3.832 78 HG SER 10 HG SER 10 11.337 1.992 -3.724 79 H ASP 11 HN ASP 11 7.764 3.529 -0.814 80 HA ASP 11 HA ASP 11 6.859 6.027 -1.769 81 HB2 ASP 11 HB2 ASP 11 5.756 4.113 0.273 82 HB3 ASP 11 HB1 ASP 11 4.956 5.638 -0.094 83 H ARG 12 HN ARG 12 8.007 5.056 1.467 84 HA ARG 12 HA ARG 12 7.470 7.513 2.727 85 HB2 ARG 12 HB2 ARG 12 9.491 5.373 3.383 86 HB3 ARG 12 HB1 ARG 12 9.176 6.761 4.415 87 HG2 ARG 12 HG2 ARG 12 6.875 6.055 4.708 88 HG3 ARG 12 HG1 ARG 12 7.134 4.695 3.616 89 HD2 ARG 12 HD2 ARG 12 8.839 3.810 5.157 90 HD3 ARG 12 HD1 ARG 12 8.522 5.151 6.257 91 HE ARG 12 HE ARG 12 7.035 2.755 6.042 92 HH11 ARG 12 HH11 ARG 12 6.626 6.185 6.632 93 HH12 ARG 12 HH12 ARG 12 5.133 5.982 7.483 94 HH21 ARG 12 HH21 ARG 12 5.074 2.498 7.171 95 HH22 ARG 12 HH22 ARG 12 4.253 3.890 7.793 96 H LYS 13 HN LYS 13 10.503 6.303 1.299 97 HA LYS 13 HA LYS 13 11.996 8.624 1.859 98 HB2 LYS 13 HB2 LYS 13 13.667 7.779 0.344 99 HB3 LYS 13 HB1 LYS 13 13.020 6.445 1.281 100 HG2 LYS 13 HG2 LYS 13 13.114 5.513 -0.804 101 HG3 LYS 13 HG1 LYS 13 11.461 6.122 -0.792 102 HD2 LYS 13 HD2 LYS 13 12.539 6.659 -2.900 103 HD3 LYS 13 HD1 LYS 13 12.217 8.137 -1.997 104 HE2 LYS 13 HE2 LYS 13 14.545 8.175 -1.237 105 HE3 LYS 13 HE1 LYS 13 14.863 6.696 -2.143 106 HZ1 LYS 13 HZ1 LYS 13 14.292 7.895 -4.183 107 HZ2 LYS 13 HZ2 LYS 13 15.596 8.613 -3.381 108 HZ3 LYS 13 HZ3 LYS 13 14.060 9.315 -3.292 109 H LYS 14 HN LYS 14 9.967 7.744 -0.876 110 HA LYS 14 HA LYS 14 10.718 9.874 -2.579 111 HB2 LYS 14 HB2 LYS 14 9.461 7.751 -3.202 112 HB3 LYS 14 HB1 LYS 14 8.026 8.509 -2.532 113 HG2 LYS 14 HG2 LYS 14 9.349 10.246 -4.428 114 HG3 LYS 14 HG1 LYS 14 8.957 8.682 -5.140 115 HD2 LYS 14 HD2 LYS 14 7.044 9.938 -5.547 116 HD3 LYS 14 HD1 LYS 14 6.624 9.035 -4.093 117 HE2 LYS 14 HE2 LYS 14 5.920 11.344 -3.880 118 HE3 LYS 14 HE1 LYS 14 7.206 10.995 -2.729 119 HZ1 LYS 14 HZ1 LYS 14 8.383 12.026 -5.041 120 H ALA 15 HN ALA 15 8.125 9.511 -0.185 121 HA ALA 15 HA ALA 15 6.646 11.779 -0.613 122 HB1 ALA 15 HB1 ALA 15 6.155 9.997 1.048 123 HB2 ALA 15 HB2 ALA 15 5.925 11.632 1.667 124 HB3 ALA 15 HB3 ALA 15 7.364 10.715 2.112 125 H ASN 16 HN ASN 16 9.522 11.556 1.513 126 HA ASN 16 HA ASN 16 9.519 14.368 2.041 127 HB2 ASN 16 HB2 ASN 16 11.662 13.977 3.171 128 HB3 ASN 16 HB1 ASN 16 10.447 12.812 3.678 129 HD21 ASN 16 HD21 ASN 16 11.101 10.792 3.785 130 HD22 ASN 16 HD22 ASN 16 12.425 10.103 2.917 131 H GLN 17 HN GLN 17 11.156 12.280 -0.270 132 HA GLN 17 HA GLN 17 13.131 14.044 -1.163 133 HB2 GLN 17 HB2 GLN 17 13.053 11.653 -1.756 134 HB3 GLN 17 HB1 GLN 17 11.638 11.950 -2.756 135 HG2 GLN 17 HG2 GLN 17 13.627 11.767 -4.118 136 HG3 GLN 17 HG1 GLN 17 12.961 13.397 -4.209 137 HE21 GLN 17 HE21 GLN 17 14.425 14.938 -4.140 138 HE22 GLN 17 HE22 GLN 17 15.949 14.867 -3.330 139 H ASP 18 HN ASP 18 9.888 13.466 -2.573 140 HA ASP 18 HA ASP 18 10.166 15.850 -4.213 141 HB2 ASP 18 HB2 ASP 18 7.923 15.202 -5.110 142 HB3 ASP 18 HB1 ASP 18 9.159 13.968 -5.313 143 HN1 NH2 19 HN1 NH2 19 8.347 17.424 -4.297 144 HN2 NH2 19 HN2 NH2 19 7.634 17.913 -2.801 Start of MODEL 18 1 H1 PHE 1 HT1 PHE 1 -4.634 -2.226 0.602 2 H2 PHE 1 HT2 PHE 1 -4.293 -0.572 0.675 3 H3 PHE 1 HT3 PHE 1 -4.406 -1.472 2.098 4 HA PHE 1 HA PHE 1 -2.478 -2.518 0.242 5 HB2 PHE 1 HB2 PHE 1 -2.308 0.315 1.230 6 HB3 PHE 1 HB1 PHE 1 -0.836 -0.622 1.013 7 HD1 PHE 1 HD1 PHE 1 -3.926 -0.600 -1.089 8 HD2 PHE 1 HD2 PHE 1 0.212 0.362 -0.793 9 HE1 PHE 1 HE1 PHE 1 -3.891 -0.026 -3.479 10 HE2 PHE 1 HE2 PHE 1 0.250 0.936 -3.184 11 HZ PHE 1 HZ PHE 1 -1.801 0.742 -4.530 12 H GLY 2 HN GLY 2 -3.493 -3.867 2.245 13 HA2 GLY 2 HA2 GLY 2 -2.515 -3.489 4.833 14 HA3 GLY 2 HA1 GLY 2 -2.967 -5.042 4.147 15 H GLY 3 HN GLY 3 -1.179 -5.730 2.373 16 HA2 GLY 3 HA2 GLY 3 1.192 -6.227 3.890 17 HA3 GLY 3 HA1 GLY 3 0.913 -6.694 2.218 18 H PHE 4 HN PHE 4 3.000 -5.054 4.032 19 HA PHE 4 HA PHE 4 3.238 -2.636 2.503 20 HB2 PHE 4 HB2 PHE 4 4.997 -3.891 4.607 21 HB3 PHE 4 HB1 PHE 4 5.414 -2.389 3.789 22 HD1 PHE 4 HD1 PHE 4 2.466 -3.879 5.551 23 HD2 PHE 4 HD2 PHE 4 4.896 -0.447 4.883 24 HE1 PHE 4 HE1 PHE 4 1.122 -2.616 7.178 25 HE2 PHE 4 HE2 PHE 4 3.557 0.819 6.512 26 HZ PHE 4 HZ PHE 4 1.669 -0.264 7.663 27 H THR 5 HN THR 5 5.863 -4.971 3.071 28 HA THR 5 HA THR 5 7.527 -5.725 1.720 29 HB THR 5 HB THR 5 5.401 -5.703 -0.442 30 HG1 THR 5 HG1 THR 5 4.526 -7.037 0.997 31 HG21 THR 5 HG21 THR 5 7.474 -6.127 -1.488 32 HG22 THR 5 HG22 THR 5 6.776 -7.722 -1.207 33 HG23 THR 5 HG23 THR 5 8.043 -7.115 -0.142 34 H GLY 6 HN GLY 6 6.397 -4.428 -1.286 35 HA2 GLY 6 HA2 GLY 6 8.673 -2.823 -1.668 36 HA3 GLY 6 HA1 GLY 6 7.206 -2.759 -2.634 37 H LYS 7 HN LYS 7 5.562 -2.129 -0.258 38 HA LYS 7 HA LYS 7 5.315 0.591 -0.438 39 HB2 LYS 7 HB2 LYS 7 3.612 -0.786 0.581 40 HB3 LYS 7 HB1 LYS 7 4.692 -1.233 1.893 41 HG2 LYS 7 HG2 LYS 7 3.115 0.378 2.688 42 HG3 LYS 7 HG1 LYS 7 4.711 1.125 2.630 43 HD2 LYS 7 HD2 LYS 7 3.998 1.977 0.307 44 HD3 LYS 7 HD1 LYS 7 2.360 1.552 0.811 45 HE2 LYS 7 HE2 LYS 7 2.723 3.871 1.298 46 HE3 LYS 7 HE1 LYS 7 2.677 2.983 2.822 47 HZ1 LYS 7 HZ1 LYS 7 5.242 3.029 2.541 48 H ARG 8 HN ARG 8 7.440 -1.222 1.748 49 HA ARG 8 HA ARG 8 8.178 0.747 3.532 50 HB2 ARG 8 HB2 ARG 8 10.155 -0.526 3.981 51 HB3 ARG 8 HB1 ARG 8 8.876 -1.667 3.599 52 HG2 ARG 8 HG2 ARG 8 9.775 -1.860 1.307 53 HG3 ARG 8 HG1 ARG 8 11.087 -0.775 1.758 54 HD2 ARG 8 HD2 ARG 8 11.925 -2.993 1.904 55 HD3 ARG 8 HD1 ARG 8 11.709 -2.407 3.550 56 HE ARG 8 HE ARG 8 9.384 -3.766 2.836 57 HH11 ARG 8 HH11 ARG 8 12.774 -4.489 3.344 58 HH12 ARG 8 HH12 ARG 8 12.479 -6.126 3.825 59 HH21 ARG 8 HH21 ARG 8 9.002 -5.932 3.469 60 HH22 ARG 8 HH22 ARG 8 10.341 -6.945 3.896 61 H LYS 9 HN LYS 9 9.634 0.076 0.359 62 HA LYS 9 HA LYS 9 11.526 2.211 0.543 63 HB2 LYS 9 HB2 LYS 9 11.676 0.035 -0.837 64 HB3 LYS 9 HB1 LYS 9 10.678 0.875 -2.012 65 HG2 LYS 9 HG2 LYS 9 12.761 1.310 -2.838 66 HG3 LYS 9 HG1 LYS 9 12.527 2.723 -1.809 67 HD2 LYS 9 HD2 LYS 9 13.995 0.211 -0.996 68 HD3 LYS 9 HD1 LYS 9 14.767 1.691 -1.558 69 HE2 LYS 9 HE2 LYS 9 12.991 1.503 0.873 70 HE3 LYS 9 HE1 LYS 9 14.749 1.435 0.915 71 HZ1 LYS 9 HZ1 LYS 9 14.878 3.651 0.076 72 HZ2 LYS 9 HZ2 LYS 9 13.819 3.659 1.394 73 HZ3 LYS 9 HZ3 LYS 9 13.208 3.724 -0.181 74 H SER 10 HN SER 10 8.400 1.791 -1.068 75 HA SER 10 HA SER 10 8.365 4.056 -2.655 76 HB2 SER 10 HB2 SER 10 6.629 2.294 -2.722 77 HB3 SER 10 HB1 SER 10 6.004 2.870 -1.177 78 HG SER 10 HG SER 10 5.694 3.914 -3.706 79 H ASP 11 HN ASP 11 7.138 3.790 0.690 80 HA ASP 11 HA ASP 11 6.574 6.580 0.893 81 HB2 ASP 11 HB2 ASP 11 6.780 4.427 3.002 82 HB3 ASP 11 HB1 ASP 11 6.287 6.084 3.340 83 H ARG 12 HN ARG 12 9.318 4.558 1.817 84 HA ARG 12 HA ARG 12 10.704 6.303 3.462 85 HB2 ARG 12 HB2 ARG 12 11.713 4.265 1.488 86 HB3 ARG 12 HB1 ARG 12 12.776 5.137 2.579 87 HG2 ARG 12 HG2 ARG 12 10.474 3.424 3.485 88 HG3 ARG 12 HG1 ARG 12 12.140 2.861 3.346 89 HD2 ARG 12 HD2 ARG 12 11.101 5.049 5.145 90 HD3 ARG 12 HD1 ARG 12 11.699 3.467 5.637 91 HE ARG 12 HE ARG 12 13.250 5.779 5.180 92 HH11 ARG 12 HH11 ARG 12 13.355 2.305 4.686 93 HH12 ARG 12 HH12 ARG 12 15.084 2.246 4.647 94 HH21 ARG 12 HH21 ARG 12 15.526 5.679 5.133 95 HH22 ARG 12 HH22 ARG 12 16.313 4.154 4.900 96 H LYS 13 HN LYS 13 11.031 5.982 -0.079 97 HA LYS 13 HA LYS 13 12.830 8.198 -0.253 98 HB2 LYS 13 HB2 LYS 13 12.753 7.861 -2.654 99 HB3 LYS 13 HB1 LYS 13 12.935 6.321 -1.830 100 HG2 LYS 13 HG2 LYS 13 10.496 5.945 -2.107 101 HG3 LYS 13 HG1 LYS 13 10.420 7.423 -3.062 102 HD2 LYS 13 HD2 LYS 13 12.184 5.074 -3.742 103 HD3 LYS 13 HD1 LYS 13 10.562 5.304 -4.392 104 HE2 LYS 13 HE2 LYS 13 12.027 6.136 -6.035 105 HE3 LYS 13 HE1 LYS 13 11.363 7.556 -5.233 106 HZ1 LYS 13 HZ1 LYS 13 13.818 6.593 -4.061 107 HZ2 LYS 13 HZ2 LYS 13 13.373 8.161 -4.507 108 HZ3 LYS 13 HZ3 LYS 13 13.985 7.098 -5.667 109 H LYS 14 HN LYS 14 9.400 7.761 -1.122 110 HA LYS 14 HA LYS 14 9.021 10.319 -2.196 111 HB2 LYS 14 HB2 LYS 14 7.189 8.242 -1.105 112 HB3 LYS 14 HB1 LYS 14 6.556 9.857 -1.395 113 HG2 LYS 14 HG2 LYS 14 7.483 9.666 -3.735 114 HG3 LYS 14 HG1 LYS 14 7.758 7.958 -3.385 115 HD2 LYS 14 HD2 LYS 14 5.603 8.451 -4.559 116 HD3 LYS 14 HD1 LYS 14 5.428 7.579 -3.035 117 HE2 LYS 14 HE2 LYS 14 3.770 9.400 -3.318 118 HE3 LYS 14 HE1 LYS 14 4.782 9.594 -1.891 119 HZ1 LYS 14 HZ1 LYS 14 5.361 11.061 -4.380 120 H ALA 15 HN ALA 15 8.982 9.246 1.153 121 HA ALA 15 HA ALA 15 7.612 11.235 2.430 122 HB1 ALA 15 HB1 ALA 15 10.197 9.911 3.241 123 HB2 ALA 15 HB2 ALA 15 8.556 9.464 3.709 124 HB3 ALA 15 HB3 ALA 15 9.266 10.963 4.308 125 H ASN 16 HN ASN 16 10.950 11.390 1.239 126 HA ASN 16 HA ASN 16 11.227 14.173 1.997 127 HB2 ASN 16 HB2 ASN 16 13.081 12.365 0.424 128 HB3 ASN 16 HB1 ASN 16 13.475 13.985 0.989 129 HD21 ASN 16 HD21 ASN 16 13.928 10.829 1.628 130 HD22 ASN 16 HD22 ASN 16 14.188 10.896 3.334 131 H GLN 17 HN GLN 17 10.819 12.285 -0.982 132 HA GLN 17 HA GLN 17 11.111 14.449 -2.776 133 HB2 GLN 17 HB2 GLN 17 9.963 11.697 -3.010 134 HB3 GLN 17 HB1 GLN 17 9.733 12.846 -4.317 135 HG2 GLN 17 HG2 GLN 17 11.623 11.457 -4.793 136 HG3 GLN 17 HG1 GLN 17 12.171 13.102 -4.495 137 HE21 GLN 17 HE21 GLN 17 12.745 9.915 -3.865 138 HE22 GLN 17 HE22 GLN 17 13.732 10.078 -2.457 139 H ASP 18 HN ASP 18 8.011 12.664 -2.400 140 HA ASP 18 HA ASP 18 6.642 15.175 -2.967 141 HB2 ASP 18 HB2 ASP 18 4.687 13.900 -3.480 142 HB3 ASP 18 HB1 ASP 18 6.058 13.115 -4.247 143 HN1 NH2 19 HN1 NH2 19 7.643 13.786 -0.191 144 HN2 NH2 19 HN2 NH2 19 6.398 14.328 0.873 Start of MODEL 19 1 H1 PHE 1 HT1 PHE 1 -5.518 -0.890 2.687 2 H2 PHE 1 HT2 PHE 1 -5.040 0.148 1.441 3 H3 PHE 1 HT3 PHE 1 -4.087 -0.001 2.831 4 HA PHE 1 HA PHE 1 -4.624 -2.182 0.895 5 HB2 PHE 1 HB2 PHE 1 -3.193 -0.156 0.167 6 HB3 PHE 1 HB1 PHE 1 -1.999 -0.757 1.312 7 HD1 PHE 1 HD2 PHE 1 -4.206 -2.281 -1.291 8 HD2 PHE 1 HD1 PHE 1 -0.277 -1.898 0.301 9 HE1 PHE 1 HE2 PHE 1 -3.366 -3.830 -3.006 10 HE2 PHE 1 HE1 PHE 1 0.568 -3.446 -1.415 11 HZ PHE 1 HZ PHE 1 -0.977 -4.415 -3.068 12 H GLY 2 HN GLY 2 -3.237 -4.058 1.236 13 HA2 GLY 2 HA2 GLY 2 -3.201 -4.890 3.944 14 HA3 GLY 2 HA1 GLY 2 -2.526 -5.772 2.585 15 H GLY 3 HN GLY 3 -0.622 -6.441 3.477 16 HA2 GLY 3 HA2 GLY 3 1.041 -4.789 5.099 17 HA3 GLY 3 HA1 GLY 3 1.487 -6.338 4.394 18 H PHE 4 HN PHE 4 1.943 -6.260 1.987 19 HA PHE 4 HA PHE 4 3.228 -5.542 0.264 20 HB2 PHE 4 HB2 PHE 4 1.406 -3.723 0.333 21 HB3 PHE 4 HB1 PHE 4 2.630 -2.704 1.085 22 HD1 PHE 4 HD2 PHE 4 2.642 -5.107 -1.782 23 HD2 PHE 4 HD1 PHE 4 3.458 -1.162 -0.407 24 HE1 PHE 4 HE2 PHE 4 3.488 -4.505 -4.012 25 HE2 PHE 4 HE1 PHE 4 4.302 -0.555 -2.635 26 HZ PHE 4 HZ PHE 4 4.319 -2.228 -4.440 27 H THR 5 HN THR 5 5.236 -6.196 0.881 28 HA THR 5 HA THR 5 6.827 -5.051 2.883 29 HB THR 5 HB THR 5 7.621 -6.670 0.461 30 HG1 THR 5 HG1 THR 5 6.707 -8.112 1.727 31 HG21 THR 5 HG21 THR 5 9.718 -7.123 1.817 32 HG22 THR 5 HG22 THR 5 9.277 -5.721 2.791 33 HG23 THR 5 HG23 THR 5 9.605 -5.531 1.068 34 H GLY 6 HN GLY 6 6.931 -4.560 -0.648 35 HA2 GLY 6 HA2 GLY 6 9.041 -2.767 -0.791 36 HA3 GLY 6 HA1 GLY 6 7.702 -2.824 -1.923 37 H LYS 7 HN LYS 7 5.855 -2.204 0.449 38 HA LYS 7 HA LYS 7 5.377 0.444 -0.002 39 HB2 LYS 7 HB2 LYS 7 3.824 -0.969 1.210 40 HB3 LYS 7 HB1 LYS 7 4.950 -1.112 2.551 41 HG2 LYS 7 HG2 LYS 7 3.212 0.439 3.124 42 HG3 LYS 7 HG1 LYS 7 4.739 1.305 2.954 43 HD2 LYS 7 HD2 LYS 7 4.014 1.837 0.582 44 HD3 LYS 7 HD1 LYS 7 2.418 1.236 1.041 45 HE2 LYS 7 HE2 LYS 7 2.405 3.609 1.317 46 HE3 LYS 7 HE1 LYS 7 2.432 2.879 2.923 47 HZ1 LYS 7 HZ1 LYS 7 4.765 3.457 3.075 48 H ARG 8 HN ARG 8 7.535 -0.884 2.510 49 HA ARG 8 HA ARG 8 8.075 1.370 3.971 50 HB2 ARG 8 HB2 ARG 8 9.392 -1.165 3.517 51 HB3 ARG 8 HB1 ARG 8 10.563 0.119 3.769 52 HG2 ARG 8 HG2 ARG 8 10.104 -0.872 5.876 53 HG3 ARG 8 HG1 ARG 8 9.358 0.725 5.861 54 HD2 ARG 8 HD2 ARG 8 7.861 -0.889 6.874 55 HD3 ARG 8 HD1 ARG 8 7.187 -0.313 5.350 56 HE ARG 8 HE ARG 8 8.565 -2.604 4.722 57 HH11 ARG 8 HH11 ARG 8 5.957 -1.805 6.916 58 HH12 ARG 8 HH12 ARG 8 5.187 -3.347 6.756 59 HH21 ARG 8 HH21 ARG 8 7.542 -4.629 4.515 60 HH22 ARG 8 HH22 ARG 8 6.082 -4.947 5.391 61 H LYS 9 HN LYS 9 9.921 0.351 1.092 62 HA LYS 9 HA LYS 9 11.522 2.716 1.107 63 HB2 LYS 9 HB2 LYS 9 12.434 1.900 -1.004 64 HB3 LYS 9 HB1 LYS 9 12.398 0.631 0.210 65 HG2 LYS 9 HG2 LYS 9 9.977 0.401 -1.153 66 HG3 LYS 9 HG1 LYS 9 11.179 0.720 -2.398 67 HD2 LYS 9 HD2 LYS 9 10.951 -1.670 -2.042 68 HD3 LYS 9 HD1 LYS 9 12.549 -1.131 -1.520 69 HE2 LYS 9 HE2 LYS 9 11.759 -1.086 0.804 70 HE3 LYS 9 HE1 LYS 9 10.174 -1.644 0.272 71 HZ1 LYS 9 HZ1 LYS 9 12.701 -3.119 0.451 72 HZ2 LYS 9 HZ2 LYS 9 11.595 -3.569 -0.748 73 HZ3 LYS 9 HZ3 LYS 9 11.137 -3.601 0.879 74 H SER 10 HN SER 10 8.589 1.767 -0.598 75 HA SER 10 HA SER 10 8.604 3.750 -2.571 76 HB2 SER 10 HB2 SER 10 7.098 1.811 -2.632 77 HB3 SER 10 HB1 SER 10 6.203 2.459 -1.258 78 HG SER 10 HG SER 10 5.156 3.697 -2.588 79 H ASP 11 HN ASP 11 7.208 3.840 0.712 80 HA ASP 11 HA ASP 11 6.243 6.524 0.331 81 HB2 ASP 11 HB2 ASP 11 6.382 4.835 2.827 82 HB3 ASP 11 HB1 ASP 11 5.624 6.420 2.737 83 H ARG 12 HN ARG 12 9.006 5.054 2.014 84 HA ARG 12 HA ARG 12 9.906 7.312 3.370 85 HB2 ARG 12 HB2 ARG 12 11.029 5.349 3.932 86 HB3 ARG 12 HB1 ARG 12 11.322 4.918 2.253 87 HG2 ARG 12 HG2 ARG 12 13.067 6.494 2.045 88 HG3 ARG 12 HG1 ARG 12 12.618 7.299 3.550 89 HD2 ARG 12 HD2 ARG 12 13.577 4.447 3.410 90 HD3 ARG 12 HD1 ARG 12 14.650 5.822 3.678 91 HE ARG 12 HE ARG 12 12.639 6.026 5.563 92 HH11 ARG 12 HH11 ARG 12 15.112 3.686 4.744 93 HH12 ARG 12 HH12 ARG 12 15.330 3.162 6.379 94 HH21 ARG 12 HH21 ARG 12 12.933 5.335 7.718 95 HH22 ARG 12 HH22 ARG 12 14.093 4.097 8.067 96 H LYS 13 HN LYS 13 10.643 6.251 0.077 97 HA LYS 13 HA LYS 13 12.327 8.466 -0.520 98 HB2 LYS 13 HB2 LYS 13 12.094 6.097 -1.653 99 HB3 LYS 13 HB1 LYS 13 10.905 6.920 -2.652 100 HG2 LYS 13 HG2 LYS 13 12.503 8.366 -3.565 101 HG3 LYS 13 HG1 LYS 13 13.677 8.005 -2.295 102 HD2 LYS 13 HD2 LYS 13 14.258 6.917 -4.426 103 HD3 LYS 13 HD1 LYS 13 13.946 5.746 -3.142 104 HE2 LYS 13 HE2 LYS 13 11.566 5.630 -4.056 105 HE3 LYS 13 HE1 LYS 13 12.189 6.487 -5.466 106 HZ1 LYS 13 HZ1 LYS 13 13.874 4.654 -5.644 107 HZ2 LYS 13 HZ2 LYS 13 12.276 4.200 -5.964 108 HZ3 LYS 13 HZ3 LYS 13 12.981 3.807 -4.479 109 H LYS 14 HN LYS 14 8.919 7.711 -1.076 110 HA LYS 14 HA LYS 14 8.182 9.924 -2.630 111 HB2 LYS 14 HB2 LYS 14 6.632 8.139 -2.419 112 HB3 LYS 14 HB1 LYS 14 6.709 8.172 -0.667 113 HG2 LYS 14 HG2 LYS 14 4.632 9.071 -1.107 114 HG3 LYS 14 HG1 LYS 14 5.628 10.505 -0.881 115 HD2 LYS 14 HD2 LYS 14 5.022 9.320 -3.586 116 HD3 LYS 14 HD1 LYS 14 4.029 10.566 -2.832 117 HE2 LYS 14 HE2 LYS 14 6.944 10.789 -3.567 118 HE3 LYS 14 HE1 LYS 14 5.593 11.565 -4.388 119 HZ1 LYS 14 HZ1 LYS 14 6.210 12.171 -1.578 120 H ALA 15 HN ALA 15 7.825 9.463 0.884 121 HA ALA 15 HA ALA 15 6.954 11.962 1.623 122 HB1 ALA 15 HB1 ALA 15 7.316 9.830 3.023 123 HB2 ALA 15 HB2 ALA 15 7.517 11.397 3.807 124 HB3 ALA 15 HB3 ALA 15 8.933 10.471 3.308 125 H ASN 16 HN ASN 16 10.311 10.880 1.201 126 HA ASN 16 HA ASN 16 11.533 13.289 2.032 127 HB2 ASN 16 HB2 ASN 16 12.794 11.220 1.973 128 HB3 ASN 16 HB1 ASN 16 12.542 11.070 0.237 129 HD21 ASN 16 HD21 ASN 16 14.638 12.088 2.612 130 HD22 ASN 16 HD22 ASN 16 15.683 13.069 1.646 131 H GLN 17 HN GLN 17 10.800 12.026 -1.218 132 HA GLN 17 HA GLN 17 11.835 14.185 -2.675 133 HB2 GLN 17 HB2 GLN 17 11.343 12.039 -3.701 134 HB3 GLN 17 HB1 GLN 17 9.628 12.243 -3.374 135 HG2 GLN 17 HG2 GLN 17 9.694 14.272 -4.856 136 HG3 GLN 17 HG1 GLN 17 11.330 13.789 -5.310 137 HE21 GLN 17 HE21 GLN 17 11.384 12.767 -7.186 138 HE22 GLN 17 HE22 GLN 17 10.172 11.702 -7.803 139 H ASP 18 HN ASP 18 8.445 13.526 -1.751 140 HA ASP 18 HA ASP 18 7.492 16.004 -2.805 141 HB2 ASP 18 HB2 ASP 18 6.111 14.149 -0.855 142 HB3 ASP 18 HB1 ASP 18 5.345 15.366 -1.871 143 HN1 NH2 19 HN1 NH2 19 7.383 14.848 0.569 144 HN2 NH2 19 HN2 NH2 19 7.656 16.397 1.284 Start of MODEL 20 1 H1 PHE 1 HT1 PHE 1 -5.167 -0.524 2.037 2 H2 PHE 1 HT2 PHE 1 -4.594 -1.772 1.049 3 H3 PHE 1 HT3 PHE 1 -3.986 -0.205 0.869 4 HA PHE 1 HA PHE 1 -2.979 -0.281 3.043 5 HB2 PHE 1 HB2 PHE 1 -4.781 -1.822 3.933 6 HB3 PHE 1 HB1 PHE 1 -3.943 -3.150 3.139 7 HD1 PHE 1 HD2 PHE 1 -2.873 -0.260 5.252 8 HD2 PHE 1 HD1 PHE 1 -2.818 -4.470 4.631 9 HE1 PHE 1 HE2 PHE 1 -1.448 -0.531 7.237 10 HE2 PHE 1 HE1 PHE 1 -1.395 -4.746 6.617 11 HZ PHE 1 HZ PHE 1 -0.706 -2.776 7.921 12 H GLY 2 HN GLY 2 -0.811 -0.617 2.939 13 HA2 GLY 2 HA2 GLY 2 0.360 -1.677 0.610 14 HA3 GLY 2 HA1 GLY 2 1.218 -1.257 2.084 15 H GLY 3 HN GLY 3 1.157 -3.638 0.069 16 HA2 GLY 3 HA2 GLY 3 0.364 -5.947 1.475 17 HA3 GLY 3 HA1 GLY 3 1.546 -5.900 0.174 18 H PHE 4 HN PHE 4 3.688 -4.746 0.977 19 HA PHE 4 HA PHE 4 4.450 -5.019 3.659 20 HB2 PHE 4 HB2 PHE 4 6.149 -6.954 3.185 21 HB3 PHE 4 HB1 PHE 4 4.495 -7.321 3.641 22 HD1 PHE 4 HD1 PHE 4 2.905 -8.163 1.955 23 HD2 PHE 4 HD2 PHE 4 7.017 -7.561 1.037 24 HE1 PHE 4 HE1 PHE 4 2.668 -9.596 -0.027 25 HE2 PHE 4 HE2 PHE 4 6.782 -8.986 -0.952 26 HZ PHE 4 HZ PHE 4 4.606 -10.006 -1.486 27 H THR 5 HN THR 5 6.178 -5.731 0.600 28 HA THR 5 HA THR 5 8.422 -4.159 1.262 29 HB THR 5 HB THR 5 7.415 -5.127 -1.422 30 HG1 THR 5 HG1 THR 5 9.519 -6.027 0.284 31 HG21 THR 5 HG21 THR 5 9.239 -4.282 -2.499 32 HG22 THR 5 HG22 THR 5 10.253 -4.329 -1.057 33 HG23 THR 5 HG23 THR 5 9.070 -3.038 -1.262 34 H GLY 6 HN GLY 6 5.569 -3.507 -0.751 35 HA2 GLY 6 HA2 GLY 6 6.163 -1.012 -1.743 36 HA3 GLY 6 HA1 GLY 6 4.542 -1.537 -1.319 37 H LYS 7 HN LYS 7 5.062 -1.824 1.526 38 HA LYS 7 HA LYS 7 4.490 0.824 2.346 39 HB2 LYS 7 HB2 LYS 7 3.882 -1.413 3.494 40 HB3 LYS 7 HB1 LYS 7 5.491 -1.342 4.193 41 HG2 LYS 7 HG2 LYS 7 3.286 0.679 4.572 42 HG3 LYS 7 HG1 LYS 7 3.827 -0.514 5.749 43 HD2 LYS 7 HD2 LYS 7 5.206 1.050 6.533 44 HD3 LYS 7 HD1 LYS 7 6.143 0.851 5.054 45 HE2 LYS 7 HE2 LYS 7 4.312 2.519 4.108 46 HE3 LYS 7 HE1 LYS 7 4.195 2.971 5.807 47 HZ1 LYS 7 HZ1 LYS 7 6.900 2.931 5.020 48 H ARG 8 HN ARG 8 7.404 -1.198 2.748 49 HA ARG 8 HA ARG 8 8.953 0.681 4.128 50 HB2 ARG 8 HB2 ARG 8 9.665 -1.677 2.408 51 HB3 ARG 8 HB1 ARG 8 10.913 -0.666 3.119 52 HG2 ARG 8 HG2 ARG 8 10.607 -2.550 4.527 53 HG3 ARG 8 HG1 ARG 8 9.934 -1.150 5.358 54 HD2 ARG 8 HD2 ARG 8 7.692 -1.822 4.759 55 HD3 ARG 8 HD1 ARG 8 8.320 -3.152 3.784 56 HE ARG 8 HE ARG 8 9.308 -3.503 6.351 57 HH11 ARG 8 HH11 ARG 8 6.152 -3.425 4.827 58 HH12 ARG 8 HH12 ARG 8 5.456 -4.552 5.942 59 HH21 ARG 8 HH21 ARG 8 8.380 -4.984 7.810 60 HH22 ARG 8 HH22 ARG 8 6.717 -5.435 7.633 61 H LYS 9 HN LYS 9 8.923 -0.037 0.641 62 HA LYS 9 HA LYS 9 10.842 1.943 0.018 63 HB2 LYS 9 HB2 LYS 9 10.309 1.530 -2.315 64 HB3 LYS 9 HB1 LYS 9 10.480 0.024 -1.434 65 HG2 LYS 9 HG2 LYS 9 8.657 -0.358 -2.798 66 HG3 LYS 9 HG1 LYS 9 7.913 0.078 -1.261 67 HD2 LYS 9 HD2 LYS 9 7.357 2.240 -2.035 68 HD3 LYS 9 HD1 LYS 9 8.423 2.100 -3.431 69 HE2 LYS 9 HE2 LYS 9 6.977 0.382 -4.375 70 HE3 LYS 9 HE1 LYS 9 5.930 0.468 -2.959 71 HZ1 LYS 9 HZ1 LYS 9 6.343 3.018 -4.230 72 HZ2 LYS 9 HZ2 LYS 9 4.903 2.265 -3.758 73 HZ3 LYS 9 HZ3 LYS 9 5.607 1.882 -5.247 74 H SER 10 HN SER 10 7.340 2.085 0.235 75 HA SER 10 HA SER 10 6.992 4.480 -1.210 76 HB2 SER 10 HB2 SER 10 5.107 3.026 -0.745 77 HB3 SER 10 HB1 SER 10 5.291 3.292 0.988 78 HG SER 10 HG SER 10 3.825 4.775 0.521 79 H ASP 11 HN ASP 11 6.967 4.031 2.337 80 HA ASP 11 HA ASP 11 6.907 6.765 2.950 81 HB2 ASP 11 HB2 ASP 11 8.129 4.616 4.690 82 HB3 ASP 11 HB1 ASP 11 7.420 6.141 5.213 83 H ARG 12 HN ARG 12 9.658 4.544 2.643 84 HA ARG 12 HA ARG 12 11.699 6.250 3.447 85 HB2 ARG 12 HB2 ARG 12 12.260 3.991 3.217 86 HB3 ARG 12 HB1 ARG 12 11.608 3.896 1.589 87 HG2 ARG 12 HG2 ARG 12 13.465 5.199 0.734 88 HG3 ARG 12 HG1 ARG 12 14.093 5.410 2.369 89 HD2 ARG 12 HD2 ARG 12 14.629 3.119 2.567 90 HD3 ARG 12 HD1 ARG 12 13.684 2.696 1.140 91 HE ARG 12 HE ARG 12 16.385 3.660 1.209 92 HH11 ARG 12 HH11 ARG 12 13.503 3.376 -0.756 93 HH12 ARG 12 HH12 ARG 12 14.348 3.615 -2.248 94 HH21 ARG 12 HH21 ARG 12 17.492 3.983 -0.763 95 HH22 ARG 12 HH22 ARG 12 16.609 3.961 -2.252 96 H LYS 13 HN LYS 13 10.472 5.737 0.134 97 HA LYS 13 HA LYS 13 12.194 7.849 -0.870 98 HB2 LYS 13 HB2 LYS 13 10.274 5.968 -2.225 99 HB3 LYS 13 HB1 LYS 13 11.159 7.219 -3.084 100 HG2 LYS 13 HG2 LYS 13 12.422 4.995 -1.497 101 HG3 LYS 13 HG1 LYS 13 12.207 4.997 -3.247 102 HD2 LYS 13 HD2 LYS 13 13.860 6.946 -1.636 103 HD3 LYS 13 HD1 LYS 13 14.475 5.662 -2.676 104 HE2 LYS 13 HE2 LYS 13 12.879 8.068 -3.555 105 HE3 LYS 13 HE1 LYS 13 14.606 7.820 -3.795 106 HZ1 LYS 13 HZ1 LYS 13 13.240 5.606 -4.845 107 HZ2 LYS 13 HZ2 LYS 13 14.156 6.763 -5.672 108 HZ3 LYS 13 HZ3 LYS 13 12.498 7.006 -5.440 109 H LYS 14 HN LYS 14 8.676 7.228 -0.965 110 HA LYS 14 HA LYS 14 7.888 9.569 -2.173 111 HB2 LYS 14 HB2 LYS 14 6.430 7.603 -1.664 112 HB3 LYS 14 HB1 LYS 14 6.324 8.169 -0.004 113 HG2 LYS 14 HG2 LYS 14 5.496 9.873 -2.332 114 HG3 LYS 14 HG1 LYS 14 4.399 8.734 -1.555 115 HD2 LYS 14 HD2 LYS 14 4.537 9.895 0.523 116 HD3 LYS 14 HD1 LYS 14 5.857 10.903 -0.055 117 HE2 LYS 14 HE2 LYS 14 3.042 10.918 -1.123 118 HE3 LYS 14 HE1 LYS 14 3.728 12.110 -0.021 119 HZ1 LYS 14 HZ1 LYS 14 4.561 11.714 -2.823 120 H ALA 15 HN ALA 15 8.371 9.067 1.335 121 HA ALA 15 HA ALA 15 7.355 11.289 2.451 122 HB1 ALA 15 HB1 ALA 15 9.972 9.935 2.988 123 HB2 ALA 15 HB2 ALA 15 8.467 9.862 3.905 124 HB3 ALA 15 HB3 ALA 15 9.451 11.325 3.942 125 H ASN 16 HN ASN 16 10.590 11.268 0.930 126 HA ASN 16 HA ASN 16 10.627 14.185 1.003 127 HB2 ASN 16 HB2 ASN 16 12.983 13.947 0.242 128 HB3 ASN 16 HB1 ASN 16 12.650 13.110 1.754 129 HD21 ASN 16 HD21 ASN 16 13.497 11.168 1.899 130 HD22 ASN 16 HD22 ASN 16 13.842 10.103 0.583 131 H GLN 17 HN GLN 17 9.997 11.641 -1.233 132 HA GLN 17 HA GLN 17 10.773 12.756 -3.653 133 HB2 GLN 17 HB2 GLN 17 9.954 10.442 -3.347 134 HB3 GLN 17 HB1 GLN 17 8.326 11.062 -3.125 135 HG2 GLN 17 HG2 GLN 17 8.237 11.835 -5.379 136 HG3 GLN 17 HG1 GLN 17 9.947 11.476 -5.625 137 HE21 GLN 17 HE21 GLN 17 6.875 10.385 -6.158 138 HE22 GLN 17 HE22 GLN 17 7.211 8.711 -6.417 139 H ASP 18 HN ASP 18 7.445 12.910 -2.277 140 HA ASP 18 HA ASP 18 6.919 15.183 -4.037 141 HB2 ASP 18 HB2 ASP 18 4.576 14.895 -3.494 142 HB3 ASP 18 HB1 ASP 18 5.270 13.353 -3.980 143 HN1 NH2 19 HN1 NH2 19 7.447 14.477 -0.683 144 HN2 NH2 19 HN2 NH2 19 7.215 16.085 -0.101