*HEADER NEUROPEPTIDE INHIBITOR 23-JUL-09 SMS20088 *TITLE SOLUTION STRUCTURE OF NOCICEPTIN ANALOGUE(FORM II) *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: NOCICEPTIN ANALOGUE; *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 HELIX, NOCICEPTIN, SYNTHETIC PEPTIDE MIMETIC, NEUROPEPTIDE INHIBITOR *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR D.P.FAIRLIE, G.RUIZ-GOMEZ !restraints ! dihedral reset ! phi angles !! Gly2 J 5.8 assign (resid 1 and name C ) (resid 2 and name N ) (resid 2 and name CA) (resid 2 and name C ) 1 -65 30 2 !! Gly3 J 5.9 assign (resid 2 and name C ) (resid 3 and name N ) (resid 3 and name CA) (resid 3 and name C ) 1 -65 30 2 !! Gly6 J 5.2 assign (resid 5 and name C ) (resid 6 and name N ) (resid 6 and name CA) (resid 6 and name C ) 1 -65 30 2 !! Lys7 J 4.0 assign (resid 6 and name C ) (resid 7 and name N ) (resid 7 and name CA) (resid 7 and name C ) 1 -65 30 2 !! Arg8 J 4.3 assign (resid 7 and name C ) (resid 8 and name N ) (resid 8 and name CA) (resid 8 and name C ) 1 -65 30 2 !! Lys9 J 5.9 assign (resid 8 and name C ) (resid 9 and name N ) (resid 9 and name CA) (resid 9 and name C ) 1 -65 30 2 !! Ser10 J 5.3 assign (resid 9 and name C ) (resid 10 and name N ) (resid 10 and name CA) (resid 10 and name C ) 1 -65 30 2 !! Asp11 J 5.3 assign (resid 10 and name C ) (resid 11 and name N ) (resid 11 and name CA) (resid 11 and name C ) 1 -65 30 2 !! Arg12 J 5.6 assign (resid 11 and name C ) (resid 12 and name N ) (resid 12 and name CA) (resid 12 and name C ) 1 -65 30 2 !! Gln17 J 5.3 assign (resid 16 and name C ) (resid 17 and name N ) (resid 17 and name CA) (resid 17 and name C ) 1 -65 30 2 !! R13 J 5.3 assign (resid 12 and name C ) (resid 13 and name N ) (resid 13 and name CA) (resid 13 and name C ) 1 -65 30 2 !! K14 J 5.3 assign (resid 13 and name C ) (resid 14 and name N ) (resid 14 and name CA) (resid 14 and name C ) 1 -65 30 2 !! K15 J 6.0 assign (resid 14 and name C ) (resid 15 and name N ) (resid 15 and name CA) (resid 15 and name C ) 1 -65 30 2 !scale 100 !end ! H-Phe-Gly-Gly-Phe-Thr-Gly-[lys-Arg-Lys-Ser-Asp]-Arg-Lys-[Lys-Lys-Asn-Gln-Asp]-NH2 288K 600 MHz !Phe1 assi(resi 1 and name HA )(resi 2 and name HN ) 0.0 0.0 5.0 ! (4) w !Gly2 assi(resi 2 and name HA )(resi 3 and name HN ) 0.0 0.0 3.5 ! (8) m assi(resi 2 and name HA )(resi 4 and name HN ) 0.0 0.0 5.0 ! (5) w o/l !Gly3 assi(resi 3 and name HA )(resi 4 and name HN ) 0.0 0.0 2.7 ! (11) s assi(resi 3 and name HA )(resi 5 and name HN ) 0.0 0.0 5.0 ! (4) w assi(resi 3 and name HN )(resi 4 and name HN ) 0.0 0.0 6.0 ! (3) vw !Phe4 (Phe(4-F) 4) assi(resi 4 and name HA )(resi 5 and name HN ) 0.0 0.0 3.5 ! (15) s to m from viol run505emin assi(resi 4 and name HA )(resi 6 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 5.0 ! (6) w assi(resi 4 and name HB1 )(resi 5 and name HN ) 0.0 0.0 5.0 ! (4) w assi(resi 4 and name HB2 )(resi 5 and name HN ) 0.0 0.0 5.0 ! (5) w !Thr5 assi(resi 5 and name HA )(resi 6 and name HN ) 0.0 0.0 3.5 ! (12) s to m from viol assi(resi 5 and name HA )(resi 7 and name HN ) 0.0 0.0 6.0 ! (3) vw !assi(resi 5 and name HA )(resi 8 and name HN ) 0.0 0.0 6.0 ! (1) vw o/l viol emin assi(resi 5 and name HN )(resi 6 and name HN ) 0.0 0.0 5.0 ! (10) m to w from viol assi(resi 5 and name HB )(resi 6 and name HN ) 0.0 0.0 5.0 ! (9) m to w from viol assi(resi 5 and name HG* )(resi 6 and name HN ) 0.0 0.0 7.5 ! (3) vw + 1.5 correction !Gly6 assi(resi 6 and name HA )(resi 7 and name HN ) 0.0 0.0 2.7 ! (15) s assi(resi 6 and name HA )(resi 8 and name HN ) 0.0 0.0 4.0 ! (4) w assi(resi 6 and name HA )(resi 9 and name HN ) 0.0 0.0 6.0 ! (3) vw assi(resi 6 and name HN )(resi 7 and name HN ) 0.0 0.0 5.0 ! (6) w !Lys7 assi(resi 7 and name HA )(resi 8 and name HN ) 0.0 0.0 3.5 ! (13) s to m from viol assi(resi 7 and name HA )(resi 9 and name HN ) 0.0 0.0 6.0 ! (3) vw assi(resi 7 and name HA )(resi 10 and name HN ) 0.0 0.0 6.0 ! (3) vw o/l assi(resi 7 and name HN )(resi 8 and name HN ) 0.0 0.0 3.5 ! (9) m !Arg8 assi(resi 8 and name HA )(resi 9 and name HN ) 0.0 0.0 3.5 ! (10) m assi(resi 8 and name HA )(resi 11 and name HN ) 0.0 0.0 5.0 ! (4) w assi(resi 8 and name HA )(resi 12 and name HN ) 0.0 0.0 6.0 ! (3) vw o/l assi(resi 8 and name HN )(resi 9 and name HN ) 0.0 0.0 2.7 ! (12) s assi(resi 8 and name HB* )(resi 9 and name HN ) 0.0 0.0 4.5 ! (7) m + 1.0 correction assi(resi 8 and name HA)(resi 11 and name HB1) 0.0 0.0 5.0 ! (3) w !Lys9 assi(resi 9 and name HA )(resi 10 and name HN ) 0.0 0.0 3.5 ! (14) s to m by o/l 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 5.0 ! (4) w assi(resi 9 and name HA )(resi 13 and name HN ) 0.0 0.0 6.0 ! (1) vw o/l assi(resi 9 and name HN )(resi 10 and name HN ) 0.0 0.0 3.5 ! (10) m assi(resi 9 and name HB1 )(resi 10 and name HN ) 0.0 0.0 5.0 ! (8) m to w from viol emin assi(resi 9 and name HB2 )(resi 10 and name HN ) 0.0 0.0 5.0 ! (5) w o/l !Ser10 assi(resi 10 and name HA )(resi 11 and name HN ) 0.0 0.0 3.5 ! (14) s to m from viol assi(resi 10 and name HA )(resi 14 and name HN ) 0.0 0.0 5.0 ! (4) w o/l assi(resi 10 and name HN )(resi 11 and name HN ) 0.0 0.0 3.5 ! (10) m assi(resi 10 and name HB*)(resi 12 and name HN ) 0.0 0.0 6.0 ! (4) weak + 1.0 correction !Asp11 assi(resi 11 and name HA )(resi 12 and name HN ) 0.0 0.0 3.5 ! (12) s to m from viol assi(resi 11 and name HA )(resi 14 and name HN ) 0.0 0.0 5.0 ! (6) w assi(resi 11 and name HN )(resi 12 and name HN ) 0.0 0.0 2.7 ! (11) s assi(resi 11 and name HB1 )(resi 12 and name HN ) 0.0 0.0 5.0 ! (7) w assi(resi 11 and name HB2 )(resi 12 and name HN) 0.0 0.0 5.0 ! (5) w o/l assi(resi 11 and name HA )(resi 14 and name HB* ) 0.0 0.0 5.0 ! (6) w !Arg12 assi(resi 12 and name HA )(resi 13 and name HN ) 0.0 0.0 3.5 ! (15) s to m by o/l !assi(resi 12 and name HA )(resi 15 and name HN ) 0.0 0.0 5.0 ! (7) w o/l assi(resi 12 and name HN )(resi 13 and name HN ) 0.0 0.0 3.5 ! (9) m !Lys13 assi(resi 13 and name HA )(resi 14 and name HN ) 0.0 0.0 3.5 ! (10) m o/l assi(resi 13 and name HA )(resi 16 and name HN ) 0.0 0.0 5.0 ! (4) w assi(resi 13 and name HA )(resi 16 and name HN ) 0.0 0.0 5.0 ! (4) w !Lys14 assi(resi 14 and name HA )(resi 15 and name HN ) 0.0 0.0 3.5 ! (13) s to m by o/l assi(resi 14 and name HA )(resi 17 and name HN ) 0.0 0.0 6.0 ! (3) vw o/l assi(resi 14 and name HA )(resi 18 and name HN ) 0.0 0.0 6.0 ! (3) vw assi(resi 14 and name HA )(resi 17 and name HB1 ) 0.0 0.0 3.5 ! (8) m assi(resi 14 and name HN )(resi 15 and name HN ) 0.0 0.0 3.5 ! (8) m assi(resi 14 and name HB1)(resi 15 and name HN ) 0.0 0.0 5.0 ! (4) w a little o/l !Lys15 assi(resi 15 and name HA )(resi 16 and name HN ) 0.0 0.0 3.5 ! (9) m assi(resi 15 and name HA )(resi 18 and name HN ) 0.0 0.0 5.0 ! (5) w assi(resi 15 and name HA )(resi 18 and name HB*) 0.0 0.0 6.0 ! (3) vw assi(resi 15 and name HN )(resi 16 and name HN ) 0.0 0.0 2.7 ! (13) s assi(resi 15 and name HB* )(resi 16 and name HN ) 0.0 0.0 6.0 ! (4) w + 1.0 correction !Asn16 assi(resi 16 and name HA )(resi 17 and name HN ) 0.0 0.0 3.5 ! (9) m assi(resi 16 and name HN )(resi 17 and name HN ) 0.0 0.0 2.7 ! (12)s assi(resi 16 and name HB* )(resi 17 and name HN ) 0.0 0.0 4.5 ! (10) m + 1.0 correction !Gln17 assi(resi 17 and name HA )(resi 18 and name HN ) 0.0 0.0 3.5 ! (12) s to m from viol assi(resi 17 and name HN )(resi 18 and name HN ) 0.0 0.0 3.5 ! (9) m assi(resi 17 and name HB1)(resi 18 and name HN ) 0.0 0.0 5.0 ! (10) m to w from viol !Asp18 assi(resi 18 and name HA )(resi 18 and name H1 ) 0.0 0.0 6.0 ! (1) vw 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 6.0 ! (2) vw !H-Bonds 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 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 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 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 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 15 and name O )(resid 18 and name H1 ) 1.88 0.3 0.42 assign (resid 15 and name O )(resid 18 and name NT ) 2.88 0.3 0.32 assign (resid 5 and name O )(resid 8 and name HN ) 1.88 0.3 0.6 assign (resid 5 and name O )(resid 8 and name N ) 2.88 0.3 0.48 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 PHE 1 HN PHE 1 10.913 11.543 13.158 2 HA PHE 1 HA PHE 1 12.379 9.998 12.068 3 HB2 PHE 1 HB2 PHE 1 14.686 10.741 11.475 4 HB3 PHE 1 HB1 PHE 1 13.422 11.583 10.592 5 HD1 PHE 1 HD2 PHE 1 15.604 11.942 13.593 6 HD2 PHE 1 HD1 PHE 1 13.445 13.887 10.483 7 HE1 PHE 1 HE2 PHE 1 16.563 14.098 14.282 8 HE2 PHE 1 HE1 PHE 1 14.407 16.047 11.163 9 HZ PHE 1 HZ PHE 1 15.966 16.155 13.066 10 H GLY 2 HN GLY 2 13.624 8.563 13.206 11 HA2 GLY 2 HA2 GLY 2 13.877 9.042 16.023 12 HA3 GLY 2 HA1 GLY 2 14.333 7.577 15.168 13 H GLY 3 HN GLY 3 16.351 7.174 15.869 14 HA2 GLY 3 HA2 GLY 3 18.269 9.265 16.342 15 HA3 GLY 3 HA1 GLY 3 18.558 7.537 16.455 16 H PHE 4 HN PHE 4 20.338 7.217 15.268 17 HA PHE 4 HA PHE 4 20.679 8.561 12.714 18 HB2 PHE 4 HB2 PHE 4 22.901 7.288 12.727 19 HB3 PHE 4 HB1 PHE 4 22.673 8.524 13.955 20 HD1 PHE 4 HD1 PHE 4 21.543 4.955 13.819 21 HD2 PHE 4 HD2 PHE 4 23.894 7.904 15.793 22 HE1 PHE 4 HE1 PHE 4 22.104 3.329 15.572 23 HE2 PHE 4 HE2 PHE 4 24.458 6.279 17.550 24 HZ PHE 4 HZ PHE 4 23.563 3.989 17.442 25 H THR 5 HN THR 5 18.501 6.936 12.535 26 HA THR 5 HA THR 5 18.938 4.306 11.687 27 HB THR 5 HB THR 5 16.697 5.112 12.215 28 HG1 THR 5 HG1 THR 5 15.705 3.949 10.633 29 HG21 THR 5 HG21 THR 5 17.154 7.383 11.029 30 HG22 THR 5 HG22 THR 5 15.523 6.713 11.007 31 HG23 THR 5 HG23 THR 5 16.561 6.553 9.591 32 H GLY 6 HN GLY 6 19.620 3.398 9.840 33 HA2 GLY 6 HA2 GLY 6 21.066 4.826 7.926 34 HA3 GLY 6 HA1 GLY 6 20.483 3.181 7.725 35 H LYS 7 HN LYS 7 17.722 3.638 7.797 36 HA LYS 7 HA LYS 7 17.331 4.764 5.148 37 HB2 LYS 7 HB2 LYS 7 15.126 3.773 5.245 38 HB3 LYS 7 HB1 LYS 7 16.308 2.590 5.789 39 HG2 LYS 7 HG2 LYS 7 15.669 2.833 8.042 40 HG3 LYS 7 HG1 LYS 7 14.751 4.299 7.704 41 HD2 LYS 7 HD2 LYS 7 13.384 2.711 6.127 42 HD3 LYS 7 HD1 LYS 7 14.050 1.448 7.166 43 HE2 LYS 7 HE2 LYS 7 11.874 2.168 7.984 44 HE3 LYS 7 HE1 LYS 7 13.141 2.600 9.133 45 HZ1 LYS 7 HZ1 LYS 7 11.637 4.439 7.423 46 H ARG 8 HN ARG 8 18.006 6.747 7.008 47 HA ARG 8 HA ARG 8 15.972 8.035 8.337 48 HB2 ARG 8 HB2 ARG 8 17.246 10.121 8.021 49 HB3 ARG 8 HB1 ARG 8 18.279 8.782 8.497 50 HG2 ARG 8 HG2 ARG 8 19.010 8.514 6.183 51 HG3 ARG 8 HG1 ARG 8 17.961 9.847 5.697 52 HD2 ARG 8 HD2 ARG 8 19.217 11.361 7.155 53 HD3 ARG 8 HD1 ARG 8 20.267 10.027 7.634 54 HE ARG 8 HE ARG 8 20.326 10.236 4.844 55 HH11 ARG 8 HH11 ARG 8 21.345 12.063 7.652 56 HH12 ARG 8 HH12 ARG 8 22.673 12.814 6.833 57 HH21 ARG 8 HH21 ARG 8 22.075 11.227 3.771 58 HH22 ARG 8 HH22 ARG 8 23.087 12.340 4.630 59 H LYS 9 HN LYS 9 16.782 8.188 4.905 60 HA LYS 9 HA LYS 9 14.932 10.201 4.196 61 HB2 LYS 9 HB2 LYS 9 16.873 9.447 2.812 62 HB3 LYS 9 HB1 LYS 9 15.994 7.971 2.452 63 HG2 LYS 9 HG2 LYS 9 14.953 10.711 1.774 64 HG3 LYS 9 HG1 LYS 9 15.948 9.754 0.679 65 HD2 LYS 9 HD2 LYS 9 13.247 8.979 1.784 66 HD3 LYS 9 HD1 LYS 9 13.595 9.494 0.137 67 HE2 LYS 9 HE2 LYS 9 15.020 7.536 -0.181 68 HE3 LYS 9 HE1 LYS 9 14.696 7.023 1.474 69 HZ1 LYS 9 HZ1 LYS 9 12.297 6.947 0.833 70 HZ2 LYS 9 HZ2 LYS 9 13.270 5.798 0.062 71 HZ3 LYS 9 HZ3 LYS 9 12.771 7.180 -0.775 72 H SER 10 HN SER 10 14.706 6.652 4.006 73 HA SER 10 HA SER 10 12.119 6.517 2.947 74 HB2 SER 10 HB2 SER 10 13.652 4.604 2.964 75 HB3 SER 10 HB1 SER 10 13.528 4.513 4.720 76 HG SER 10 HG SER 10 11.668 3.810 2.759 77 H ASP 11 HN ASP 11 13.173 6.404 6.349 78 HA ASP 11 HA ASP 11 10.606 6.021 7.449 79 HB2 ASP 11 HB2 ASP 11 13.077 7.254 8.680 80 HB3 ASP 11 HB1 ASP 11 11.631 6.822 9.580 81 H ARG 12 HN ARG 12 12.487 8.992 6.919 82 HA ARG 12 HA ARG 12 10.550 10.743 8.019 83 HB2 ARG 12 HB2 ARG 12 12.799 11.241 6.067 84 HB3 ARG 12 HB1 ARG 12 11.802 12.520 6.746 85 HG2 ARG 12 HG2 ARG 12 12.546 11.940 8.985 86 HG3 ARG 12 HG1 ARG 12 13.511 10.615 8.335 87 HD2 ARG 12 HD2 ARG 12 13.888 13.539 7.693 88 HD3 ARG 12 HD1 ARG 12 14.864 12.610 8.829 89 HE ARG 12 HE ARG 12 14.892 11.339 6.318 90 HH11 ARG 12 HH11 ARG 12 16.134 14.209 7.893 91 HH12 ARG 12 HH12 ARG 12 17.516 14.326 6.858 92 HH21 ARG 12 HH21 ARG 12 16.715 11.497 4.960 93 HH22 ARG 12 HH22 ARG 12 17.847 12.786 5.193 94 H LYS 13 HN LYS 13 11.200 9.666 4.716 95 HA LYS 13 HA LYS 13 9.314 11.299 3.426 96 HB2 LYS 13 HB2 LYS 13 11.031 10.139 2.166 97 HB3 LYS 13 HB1 LYS 13 10.388 8.579 2.657 98 HG2 LYS 13 HG2 LYS 13 9.784 9.113 0.361 99 HG3 LYS 13 HG1 LYS 13 8.355 8.996 1.387 100 HD2 LYS 13 HD2 LYS 13 8.295 11.446 1.562 101 HD3 LYS 13 HD1 LYS 13 9.712 11.548 0.515 102 HE2 LYS 13 HE2 LYS 13 8.461 10.486 -1.292 103 HE3 LYS 13 HE1 LYS 13 7.049 10.350 -0.245 104 HZ1 LYS 13 HZ1 LYS 13 8.317 12.890 -1.124 105 HZ2 LYS 13 HZ2 LYS 13 6.968 12.766 -0.111 106 HZ3 LYS 13 HZ3 LYS 13 6.868 12.249 -1.718 107 H LYS 14 HN LYS 14 9.038 7.968 4.637 108 HA LYS 14 HA LYS 14 6.385 7.509 3.881 109 HB2 LYS 14 HB2 LYS 14 7.841 5.699 4.581 110 HB3 LYS 14 HB1 LYS 14 7.962 6.374 6.198 111 HG2 LYS 14 HG2 LYS 14 5.311 5.561 5.069 112 HG3 LYS 14 HG1 LYS 14 6.396 4.376 5.796 113 HD2 LYS 14 HD2 LYS 14 6.380 5.580 7.889 114 HD3 LYS 14 HD1 LYS 14 5.423 6.877 7.179 115 HE2 LYS 14 HE2 LYS 14 4.529 4.018 7.486 116 HE3 LYS 14 HE1 LYS 14 4.071 5.348 8.548 117 HZ1 LYS 14 HZ1 LYS 14 3.107 4.845 5.851 118 H LYS 15 HN LYS 15 7.705 8.963 6.833 119 HA LYS 15 HA LYS 15 5.402 9.111 8.369 120 HB2 LYS 15 HB2 LYS 15 7.622 9.743 9.208 121 HB3 LYS 15 HB1 LYS 15 7.628 11.154 8.159 122 HG2 LYS 15 HG2 LYS 15 5.723 12.074 9.382 123 HG3 LYS 15 HG1 LYS 15 5.716 10.657 10.433 124 HD2 LYS 15 HD2 LYS 15 7.964 11.211 11.209 125 HD3 LYS 15 HD1 LYS 15 7.997 12.613 10.137 126 HE2 LYS 15 HE2 LYS 15 6.056 12.180 12.408 127 HE3 LYS 15 HE1 LYS 15 7.472 13.229 12.458 128 HZ1 LYS 15 HZ1 LYS 15 6.420 14.400 10.485 129 HZ2 LYS 15 HZ2 LYS 15 5.685 14.634 11.990 130 HZ3 LYS 15 HZ3 LYS 15 4.998 13.567 10.872 131 H ASN 16 HN ASN 16 6.510 11.217 5.770 132 HA ASN 16 HA ASN 16 4.311 13.055 6.018 133 HB2 ASN 16 HB2 ASN 16 6.556 13.697 5.114 134 HB3 ASN 16 HB1 ASN 16 6.240 12.688 3.711 135 HD21 ASN 16 HD21 ASN 16 3.423 14.244 4.844 136 HD22 ASN 16 HD22 ASN 16 3.411 15.541 3.708 137 H GLN 17 HN GLN 17 5.155 10.301 3.974 138 HA GLN 17 HA GLN 17 3.116 10.470 2.086 139 HB2 GLN 17 HB2 GLN 17 4.598 8.090 3.193 140 HB3 GLN 17 HB1 GLN 17 3.462 7.966 1.860 141 HG2 GLN 17 HG2 GLN 17 4.821 9.508 0.548 142 HG3 GLN 17 HG1 GLN 17 5.955 9.652 1.888 143 HE21 GLN 17 HE21 GLN 17 5.499 8.216 -0.998 144 HE22 GLN 17 HE22 GLN 17 6.481 6.810 -0.796 145 H ASP 18 HN ASP 18 3.119 8.194 4.865 146 HA ASP 18 HA ASP 18 0.230 8.008 4.635 147 HB2 ASP 18 HB2 ASP 18 0.343 6.217 6.275 148 HB3 ASP 18 HB1 ASP 18 1.497 5.940 4.981 149 HN1 NH2 19 HN1 NH2 19 2.553 9.581 6.664 150 HN2 NH2 19 HN2 NH2 19 1.421 10.259 7.777 Start of MODEL 2 1 H1 PHE 1 HN PHE 1 22.023 10.872 3.026 2 HA PHE 1 HA PHE 1 24.070 9.946 2.499 3 HB2 PHE 1 HB2 PHE 1 24.717 10.348 4.908 4 HB3 PHE 1 HB1 PHE 1 24.094 8.743 5.276 5 HD1 PHE 1 HD2 PHE 1 26.265 10.145 2.571 6 HD2 PHE 1 HD1 PHE 1 25.780 7.245 5.654 7 HE1 PHE 1 HE2 PHE 1 28.446 9.167 1.988 8 HE2 PHE 1 HE1 PHE 1 27.961 6.263 5.076 9 HZ PHE 1 HZ PHE 1 29.295 7.223 3.240 10 H GLY 2 HN GLY 2 24.352 8.134 1.295 11 HA2 GLY 2 HA2 GLY 2 22.293 6.243 1.046 12 HA3 GLY 2 HA1 GLY 2 23.897 6.093 0.347 13 H GLY 3 HN GLY 3 25.518 5.887 2.526 14 HA2 GLY 3 HA2 GLY 3 25.040 3.188 3.359 15 HA3 GLY 3 HA1 GLY 3 26.390 4.205 3.839 16 H PHE 4 HN PHE 4 26.441 4.945 5.860 17 HA PHE 4 HA PHE 4 24.763 4.057 7.861 18 HB2 PHE 4 HB2 PHE 4 26.966 4.927 8.352 19 HB3 PHE 4 HB1 PHE 4 26.509 6.527 7.784 20 HD1 PHE 4 HD2 PHE 4 24.936 4.090 10.140 21 HD2 PHE 4 HD1 PHE 4 26.464 8.014 9.525 22 HE1 PHE 4 HE2 PHE 4 24.276 4.701 12.430 23 HE2 PHE 4 HE1 PHE 4 25.810 8.633 11.815 24 HZ PHE 4 HZ PHE 4 24.713 6.975 13.271 25 H THR 5 HN THR 5 22.879 4.674 8.727 26 HA THR 5 HA THR 5 20.922 5.771 9.085 27 HB THR 5 HB THR 5 22.296 8.285 8.114 28 HG1 THR 5 HG1 THR 5 22.324 7.116 10.721 29 HG21 THR 5 HG21 THR 5 20.751 9.036 10.181 30 HG22 THR 5 HG22 THR 5 19.807 7.668 9.593 31 HG23 THR 5 HG23 THR 5 20.181 9.012 8.511 32 H GLY 6 HN GLY 6 21.374 4.507 6.539 33 HA2 GLY 6 HA2 GLY 6 20.488 6.105 4.375 34 HA3 GLY 6 HA1 GLY 6 20.467 4.350 4.436 35 H LYS 7 HN LYS 7 18.758 4.002 6.642 36 HA LYS 7 HA LYS 7 16.239 4.101 5.417 37 HB2 LYS 7 HB2 LYS 7 16.803 2.484 7.167 38 HB3 LYS 7 HB1 LYS 7 16.902 3.785 8.349 39 HG2 LYS 7 HG2 LYS 7 14.426 4.221 7.451 40 HG3 LYS 7 HG1 LYS 7 14.538 2.490 7.142 41 HD2 LYS 7 HD2 LYS 7 14.798 1.978 9.392 42 HD3 LYS 7 HD1 LYS 7 15.338 3.610 9.801 43 HE2 LYS 7 HE2 LYS 7 12.545 2.761 9.033 44 HE3 LYS 7 HE1 LYS 7 13.094 3.277 10.629 45 HZ1 LYS 7 HZ1 LYS 7 13.657 5.455 9.310 46 H ARG 8 HN ARG 8 17.866 6.449 7.450 47 HA ARG 8 HA ARG 8 15.831 7.902 8.548 48 HB2 ARG 8 HB2 ARG 8 18.176 8.447 8.906 49 HB3 ARG 8 HB1 ARG 8 18.339 8.971 7.238 50 HG2 ARG 8 HG2 ARG 8 18.173 10.845 8.805 51 HG3 ARG 8 HG1 ARG 8 16.853 10.829 7.637 52 HD2 ARG 8 HD2 ARG 8 15.368 9.854 9.300 53 HD3 ARG 8 HD1 ARG 8 16.691 9.782 10.463 54 HE ARG 8 HE ARG 8 16.207 11.935 10.990 55 HH11 ARG 8 HH11 ARG 8 15.117 11.408 7.698 56 HH12 ARG 8 HH12 ARG 8 14.584 13.040 7.489 57 HH21 ARG 8 HH21 ARG 8 15.488 14.081 10.699 58 HH22 ARG 8 HH22 ARG 8 14.788 14.552 9.187 59 H LYS 9 HN LYS 9 16.884 7.905 5.197 60 HA LYS 9 HA LYS 9 15.242 10.076 4.353 61 HB2 LYS 9 HB2 LYS 9 17.254 9.323 3.119 62 HB3 LYS 9 HB1 LYS 9 16.427 7.824 2.717 63 HG2 LYS 9 HG2 LYS 9 16.359 9.319 0.834 64 HG3 LYS 9 HG1 LYS 9 14.732 9.123 1.486 65 HD2 LYS 9 HD2 LYS 9 15.136 11.454 0.949 66 HD3 LYS 9 HD1 LYS 9 14.980 11.254 2.695 67 HE2 LYS 9 HE2 LYS 9 17.437 11.254 2.889 68 HE3 LYS 9 HE1 LYS 9 17.560 11.514 1.150 69 HZ1 LYS 9 HZ1 LYS 9 16.403 13.616 1.415 70 HZ2 LYS 9 HZ2 LYS 9 17.788 13.580 2.384 71 HZ3 LYS 9 HZ3 LYS 9 16.263 13.361 3.081 72 H SER 10 HN SER 10 14.908 6.543 4.131 73 HA SER 10 HA SER 10 12.499 6.407 2.761 74 HB2 SER 10 HB2 SER 10 13.883 4.441 3.153 75 HB3 SER 10 HB1 SER 10 13.557 4.529 4.884 76 HG SER 10 HG SER 10 11.820 3.828 2.778 77 H ASP 11 HN ASP 11 12.965 6.383 6.305 78 HA ASP 11 HA ASP 11 10.209 6.339 6.913 79 HB2 ASP 11 HB2 ASP 11 12.601 7.154 8.558 80 HB3 ASP 11 HB1 ASP 11 10.963 7.154 9.200 81 H ARG 12 HN ARG 12 12.477 9.023 6.470 82 HA ARG 12 HA ARG 12 10.969 11.119 7.448 83 HB2 ARG 12 HB2 ARG 12 13.283 11.352 6.637 84 HB3 ARG 12 HB1 ARG 12 12.722 11.152 4.986 85 HG2 ARG 12 HG2 ARG 12 13.122 13.478 5.415 86 HG3 ARG 12 HG1 ARG 12 11.389 13.219 5.221 87 HD2 ARG 12 HD2 ARG 12 12.707 13.279 7.923 88 HD3 ARG 12 HD1 ARG 12 12.148 14.745 7.124 89 HE ARG 12 HE ARG 12 10.019 12.965 7.133 90 HH11 ARG 12 HH11 ARG 12 11.975 14.656 9.495 91 HH12 ARG 12 HH12 ARG 12 10.697 14.761 10.657 92 HH21 ARG 12 HH21 ARG 12 8.340 13.111 8.668 93 HH22 ARG 12 HH22 ARG 12 8.636 13.882 10.189 94 H LYS 13 HN LYS 13 10.862 9.723 4.170 95 HA LYS 13 HA LYS 13 8.757 11.445 3.297 96 HB2 LYS 13 HB2 LYS 13 9.996 8.952 2.165 97 HB3 LYS 13 HB1 LYS 13 8.559 9.656 1.436 98 HG2 LYS 13 HG2 LYS 13 10.554 10.394 0.281 99 HG3 LYS 13 HG1 LYS 13 9.765 11.755 1.081 100 HD2 LYS 13 HD2 LYS 13 11.377 11.574 2.932 101 HD3 LYS 13 HD1 LYS 13 12.173 10.243 2.092 102 HE2 LYS 13 HE2 LYS 13 13.384 12.312 1.727 103 HE3 LYS 13 HE1 LYS 13 12.677 11.742 0.217 104 HZ1 LYS 13 HZ1 LYS 13 12.458 14.189 0.715 105 HZ2 LYS 13 HZ2 LYS 13 11.348 13.770 1.920 106 HZ3 LYS 13 HZ3 LYS 13 11.025 13.388 0.303 107 H LYS 14 HN LYS 14 8.869 8.161 4.612 108 HA LYS 14 HA LYS 14 6.186 7.480 4.169 109 HB2 LYS 14 HB2 LYS 14 8.245 6.523 6.120 110 HB3 LYS 14 HB1 LYS 14 6.596 5.934 6.214 111 HG2 LYS 14 HG2 LYS 14 8.465 5.688 3.871 112 HG3 LYS 14 HG1 LYS 14 7.951 4.397 4.953 113 HD2 LYS 14 HD2 LYS 14 6.060 5.985 3.220 114 HD3 LYS 14 HD1 LYS 14 6.783 4.457 2.730 115 HE2 LYS 14 HE2 LYS 14 4.699 3.833 3.547 116 HE3 LYS 14 HE1 LYS 14 5.778 3.516 4.899 117 HZ1 LYS 14 HZ1 LYS 14 4.932 5.540 5.938 118 H LYS 15 HN LYS 15 7.694 9.166 6.906 119 HA LYS 15 HA LYS 15 5.494 9.191 8.625 120 HB2 LYS 15 HB2 LYS 15 7.939 10.812 8.307 121 HB3 LYS 15 HB1 LYS 15 6.608 11.634 9.104 122 HG2 LYS 15 HG2 LYS 15 7.994 10.665 10.775 123 HG3 LYS 15 HG1 LYS 15 6.486 9.757 10.724 124 HD2 LYS 15 HD2 LYS 15 8.946 8.863 9.245 125 HD3 LYS 15 HD1 LYS 15 8.657 8.430 10.926 126 HE2 LYS 15 HE2 LYS 15 6.870 7.780 8.585 127 HE3 LYS 15 HE1 LYS 15 7.923 6.656 9.433 128 HZ1 LYS 15 HZ1 LYS 15 5.819 6.299 10.328 129 HZ2 LYS 15 HZ2 LYS 15 5.454 7.949 10.413 130 HZ3 LYS 15 HZ3 LYS 15 6.581 7.277 11.482 131 H ASN 16 HN ASN 16 6.385 11.403 6.015 132 HA ASN 16 HA ASN 16 4.056 13.049 6.361 133 HB2 ASN 16 HB2 ASN 16 6.192 13.964 5.522 134 HB3 ASN 16 HB1 ASN 16 6.039 12.967 4.079 135 HD21 ASN 16 HD21 ASN 16 5.481 15.967 5.373 136 HD22 ASN 16 HD22 ASN 16 4.334 16.554 4.221 137 H GLN 17 HN GLN 17 5.093 10.612 3.974 138 HA GLN 17 HA GLN 17 2.804 10.828 2.335 139 HB2 GLN 17 HB2 GLN 17 4.866 9.813 1.519 140 HB3 GLN 17 HB1 GLN 17 4.705 8.504 2.681 141 HG2 GLN 17 HG2 GLN 17 4.035 7.763 0.484 142 HG3 GLN 17 HG1 GLN 17 2.651 7.773 1.573 143 HE21 GLN 17 HE21 GLN 17 3.639 8.526 -1.465 144 HE22 GLN 17 HE22 GLN 17 2.450 9.710 -1.874 145 H ASP 18 HN ASP 18 3.649 8.250 4.659 146 HA ASP 18 HA ASP 18 1.047 7.088 4.576 147 HB2 ASP 18 HB2 ASP 18 3.266 6.707 6.601 148 HB3 ASP 18 HB1 ASP 18 1.819 5.715 6.484 149 HN1 NH2 19 HN1 NH2 19 2.720 9.131 6.956 150 HN2 NH2 19 HN2 NH2 19 1.295 9.595 7.816 Start of MODEL 3 1 H1 PHE 1 HN PHE 1 18.510 13.945 18.266 2 HA PHE 1 HA PHE 1 19.156 15.362 16.541 3 HB2 PHE 1 HB2 PHE 1 21.278 15.862 17.678 4 HB3 PHE 1 HB1 PHE 1 21.955 14.346 17.095 5 HD1 PHE 1 HD2 PHE 1 19.996 17.045 15.415 6 HD2 PHE 1 HD1 PHE 1 23.606 14.794 15.562 7 HE1 PHE 1 HE2 PHE 1 20.786 18.185 13.384 8 HE2 PHE 1 HE1 PHE 1 24.402 15.933 13.532 9 HZ PHE 1 HZ PHE 1 22.991 17.630 12.440 10 H GLY 2 HN GLY 2 20.918 12.259 16.641 11 HA2 GLY 2 HA2 GLY 2 20.586 11.828 13.806 12 HA3 GLY 2 HA1 GLY 2 21.322 10.722 14.956 13 H GLY 3 HN GLY 3 18.080 12.114 14.337 14 HA2 GLY 3 HA2 GLY 3 16.698 9.873 15.401 15 HA3 GLY 3 HA1 GLY 3 15.995 11.156 14.431 16 H PHE 4 HN PHE 4 17.630 8.041 14.326 17 HA PHE 4 HA PHE 4 17.692 6.380 12.787 18 HB2 PHE 4 HB2 PHE 4 15.100 7.689 11.935 19 HB3 PHE 4 HB1 PHE 4 15.658 6.131 11.338 20 HD1 PHE 4 HD1 PHE 4 16.881 5.572 14.267 21 HD2 PHE 4 HD2 PHE 4 13.041 6.536 12.700 22 HE1 PHE 4 HE1 PHE 4 15.824 4.459 16.186 23 HE2 PHE 4 HE2 PHE 4 11.979 5.422 14.620 24 HZ PHE 4 HZ PHE 4 13.371 4.382 16.366 25 H THR 5 HN THR 5 19.492 8.118 12.132 26 HA THR 5 HA THR 5 19.302 9.484 9.695 27 HB THR 5 HB THR 5 21.775 8.282 10.955 28 HG1 THR 5 HG1 THR 5 21.226 9.743 12.417 29 HG21 THR 5 HG21 THR 5 22.891 10.199 9.716 30 HG22 THR 5 HG22 THR 5 21.395 10.346 8.793 31 HG23 THR 5 HG23 THR 5 22.330 8.852 8.724 32 H GLY 6 HN GLY 6 20.201 6.134 10.395 33 HA2 GLY 6 HA2 GLY 6 21.345 5.262 8.084 34 HA3 GLY 6 HA1 GLY 6 20.220 4.287 9.013 35 H LYS 7 HN LYS 7 17.923 4.429 8.463 36 HA LYS 7 HA LYS 7 17.590 4.854 5.582 37 HB2 LYS 7 HB2 LYS 7 15.647 3.448 5.709 38 HB3 LYS 7 HB1 LYS 7 16.943 2.652 6.590 39 HG2 LYS 7 HG2 LYS 7 15.951 3.004 8.638 40 HG3 LYS 7 HG1 LYS 7 14.995 4.368 8.061 41 HD2 LYS 7 HD2 LYS 7 13.878 2.563 6.533 42 HD3 LYS 7 HD1 LYS 7 14.514 1.438 7.735 43 HE2 LYS 7 HE2 LYS 7 12.238 2.057 8.295 44 HE3 LYS 7 HE1 LYS 7 13.354 2.694 9.501 45 HZ1 LYS 7 HZ1 LYS 7 11.848 4.235 7.528 46 H ARG 8 HN ARG 8 17.734 7.197 7.134 47 HA ARG 8 HA ARG 8 15.328 8.229 8.052 48 HB2 ARG 8 HB2 ARG 8 17.815 9.193 7.981 49 HB3 ARG 8 HB1 ARG 8 17.174 10.058 6.593 50 HG2 ARG 8 HG2 ARG 8 16.011 10.127 9.370 51 HG3 ARG 8 HG1 ARG 8 17.043 11.368 8.661 52 HD2 ARG 8 HD2 ARG 8 15.388 11.821 6.956 53 HD3 ARG 8 HD1 ARG 8 14.376 10.508 7.551 54 HE ARG 8 HE ARG 8 14.486 13.156 8.559 55 HH11 ARG 8 HH11 ARG 8 13.989 9.829 9.555 56 HH12 ARG 8 HH12 ARG 8 13.121 10.262 10.988 57 HH21 ARG 8 HH21 ARG 8 13.333 13.713 10.444 58 HH22 ARG 8 HH22 ARG 8 12.748 12.465 11.494 59 H LYS 9 HN LYS 9 16.671 8.211 4.789 60 HA LYS 9 HA LYS 9 14.827 9.807 3.485 61 HB2 LYS 9 HB2 LYS 9 16.921 8.671 2.555 62 HB3 LYS 9 HB1 LYS 9 15.921 7.249 2.317 63 HG2 LYS 9 HG2 LYS 9 15.406 9.945 1.078 64 HG3 LYS 9 HG1 LYS 9 16.204 8.593 0.277 65 HD2 LYS 9 HD2 LYS 9 14.148 7.247 0.604 66 HD3 LYS 9 HD1 LYS 9 13.365 8.669 1.293 67 HE2 LYS 9 HE2 LYS 9 13.723 9.877 -0.810 68 HE3 LYS 9 HE1 LYS 9 14.480 8.442 -1.498 69 HZ1 LYS 9 HZ1 LYS 9 12.159 7.428 -0.698 70 HZ2 LYS 9 HZ2 LYS 9 12.398 8.084 -2.238 71 HZ3 LYS 9 HZ3 LYS 9 11.672 9.014 -1.027 72 H SER 10 HN SER 10 14.648 6.282 3.986 73 HA SER 10 HA SER 10 12.064 5.987 2.870 74 HB2 SER 10 HB2 SER 10 13.607 4.187 4.744 75 HB3 SER 10 HB1 SER 10 12.125 3.725 3.904 76 HG SER 10 HG SER 10 13.415 3.175 2.344 77 H ASP 11 HN ASP 11 13.148 6.145 6.262 78 HA ASP 11 HA ASP 11 10.629 5.751 7.437 79 HB2 ASP 11 HB2 ASP 11 13.034 7.250 8.491 80 HB3 ASP 11 HB1 ASP 11 11.624 6.847 9.456 81 H ARG 12 HN ARG 12 12.346 8.769 6.703 82 HA ARG 12 HA ARG 12 10.319 10.491 7.658 83 HB2 ARG 12 HB2 ARG 12 12.637 11.209 7.410 84 HB3 ARG 12 HB1 ARG 12 12.528 11.020 5.668 85 HG2 ARG 12 HG2 ARG 12 12.364 13.334 6.149 86 HG3 ARG 12 HG1 ARG 12 10.760 12.787 5.667 87 HD2 ARG 12 HD2 ARG 12 11.623 13.017 8.542 88 HD3 ARG 12 HD1 ARG 12 10.868 14.343 7.661 89 HE ARG 12 HE ARG 12 9.215 12.124 7.389 90 HH11 ARG 12 HH11 ARG 12 10.368 14.195 9.965 91 HH12 ARG 12 HH12 ARG 12 8.945 13.991 10.929 92 HH21 ARG 12 HH21 ARG 12 7.350 11.859 8.662 93 HH22 ARG 12 HH22 ARG 12 7.232 12.665 10.190 94 H LYS 13 HN LYS 13 11.110 9.423 4.352 95 HA LYS 13 HA LYS 13 9.218 10.954 3.000 96 HB2 LYS 13 HB2 LYS 13 11.021 9.737 1.870 97 HB3 LYS 13 HB1 LYS 13 10.246 8.209 2.264 98 HG2 LYS 13 HG2 LYS 13 9.820 8.810 -0.040 99 HG3 LYS 13 HG1 LYS 13 8.320 8.833 0.886 100 HD2 LYS 13 HD2 LYS 13 8.478 11.270 1.078 101 HD3 LYS 13 HD1 LYS 13 9.983 11.246 0.155 102 HE2 LYS 13 HE2 LYS 13 8.815 10.357 -1.777 103 HE3 LYS 13 HE1 LYS 13 7.312 10.279 -0.860 104 HZ1 LYS 13 HZ1 LYS 13 8.799 12.729 -1.633 105 HZ2 LYS 13 HZ2 LYS 13 7.457 12.722 -0.606 106 HZ3 LYS 13 HZ3 LYS 13 7.292 12.228 -2.215 107 H LYS 14 HN LYS 14 8.878 7.612 4.215 108 HA LYS 14 HA LYS 14 6.174 7.381 3.371 109 HB2 LYS 14 HB2 LYS 14 7.530 5.394 3.673 110 HB3 LYS 14 HB1 LYS 14 7.730 5.756 5.382 111 HG2 LYS 14 HG2 LYS 14 6.078 4.004 5.038 112 HG3 LYS 14 HG1 LYS 14 5.343 5.444 5.746 113 HD2 LYS 14 HD2 LYS 14 4.800 6.074 3.287 114 HD3 LYS 14 HD1 LYS 14 5.096 4.366 2.958 115 HE2 LYS 14 HE2 LYS 14 2.746 4.671 3.323 116 HE3 LYS 14 HE1 LYS 14 3.415 3.806 4.707 117 HZ1 LYS 14 HZ1 LYS 14 3.400 6.001 5.876 118 H LYS 15 HN LYS 15 7.638 8.030 6.549 119 HA LYS 15 HA LYS 15 5.284 8.062 8.046 120 HB2 LYS 15 HB2 LYS 15 7.554 8.060 9.032 121 HB3 LYS 15 HB1 LYS 15 7.767 9.724 8.509 122 HG2 LYS 15 HG2 LYS 15 7.210 9.667 10.850 123 HG3 LYS 15 HG1 LYS 15 5.887 10.399 9.943 124 HD2 LYS 15 HD2 LYS 15 4.712 8.217 9.977 125 HD3 LYS 15 HD1 LYS 15 6.010 7.566 10.979 126 HE2 LYS 15 HE2 LYS 15 4.184 9.861 11.699 127 HE3 LYS 15 HE1 LYS 15 4.091 8.222 12.337 128 HZ1 LYS 15 HZ1 LYS 15 6.414 8.592 13.183 129 HZ2 LYS 15 HZ2 LYS 15 5.212 9.508 13.941 130 HZ3 LYS 15 HZ3 LYS 15 6.225 10.228 12.793 131 H ASN 16 HN ASN 16 6.920 10.695 6.333 132 HA ASN 16 HA ASN 16 5.071 12.708 7.116 133 HB2 ASN 16 HB2 ASN 16 7.375 13.199 6.347 134 HB3 ASN 16 HB1 ASN 16 6.933 12.666 4.729 135 HD21 ASN 16 HD21 ASN 16 7.336 15.301 6.638 136 HD22 ASN 16 HD22 ASN 16 6.343 16.432 5.791 137 H GLN 17 HN GLN 17 5.377 10.647 4.254 138 HA GLN 17 HA GLN 17 3.362 11.775 2.686 139 HB2 GLN 17 HB2 GLN 17 4.993 10.153 1.837 140 HB3 GLN 17 HB1 GLN 17 4.262 8.893 2.821 141 HG2 GLN 17 HG2 GLN 17 2.177 9.135 1.545 142 HG3 GLN 17 HG1 GLN 17 2.951 10.357 0.541 143 HE21 GLN 17 HE21 GLN 17 5.361 8.226 1.190 144 HE22 GLN 17 HE22 GLN 17 5.183 7.165 -0.158 145 H ASP 18 HN ASP 18 3.140 8.979 4.900 146 HA ASP 18 HA ASP 18 0.308 8.748 4.580 147 HB2 ASP 18 HB2 ASP 18 2.152 7.536 6.650 148 HB3 ASP 18 HB1 ASP 18 0.453 7.118 6.455 149 HN1 NH2 19 HN1 NH2 19 2.304 9.745 7.371 150 HN2 NH2 19 HN2 NH2 19 1.087 10.735 8.094 Start of MODEL 4 1 H1 PHE 1 HN PHE 1 20.183 5.740 22.723 2 HA PHE 1 HA PHE 1 21.699 5.297 21.062 3 HB2 PHE 1 HB2 PHE 1 20.762 3.807 19.298 4 HB3 PHE 1 HB1 PHE 1 20.282 3.345 20.925 5 HD1 PHE 1 HD2 PHE 1 19.052 5.385 18.043 6 HD2 PHE 1 HD1 PHE 1 18.069 2.840 21.314 7 HE1 PHE 1 HE2 PHE 1 16.694 5.410 17.350 8 HE2 PHE 1 HE1 PHE 1 15.708 2.859 20.617 9 HZ PHE 1 HZ PHE 1 15.019 4.147 18.636 10 H GLY 2 HN GLY 2 22.645 6.036 19.177 11 HA2 GLY 2 HA2 GLY 2 21.755 8.546 18.209 12 HA3 GLY 2 HA1 GLY 2 23.080 7.598 17.553 13 H GLY 3 HN GLY 3 20.442 9.085 16.573 14 HA2 GLY 3 HA2 GLY 3 18.888 7.186 15.203 15 HA3 GLY 3 HA1 GLY 3 19.034 8.882 14.771 16 H PHE 4 HN PHE 4 19.377 5.872 13.588 17 HA PHE 4 HA PHE 4 21.838 6.054 12.165 18 HB2 PHE 4 HB2 PHE 4 20.206 3.991 12.717 19 HB3 PHE 4 HB1 PHE 4 19.646 4.352 11.088 20 HD1 PHE 4 HD1 PHE 4 22.947 4.133 12.827 21 HD2 PHE 4 HD2 PHE 4 20.581 3.029 9.465 22 HE1 PHE 4 HE1 PHE 4 24.844 2.860 11.915 23 HE2 PHE 4 HE2 PHE 4 22.475 1.754 8.549 24 HZ PHE 4 HZ PHE 4 24.608 1.668 9.775 25 H THR 5 HN THR 5 22.239 6.639 10.051 26 HA THR 5 HA THR 5 20.877 8.765 8.940 27 HB THR 5 HB THR 5 22.609 6.730 7.527 28 HG1 THR 5 HG1 THR 5 23.854 7.777 9.001 29 HG21 THR 5 HG21 THR 5 22.984 8.654 5.909 30 HG22 THR 5 HG22 THR 5 21.552 9.401 6.616 31 HG23 THR 5 HG23 THR 5 21.423 7.840 5.805 32 H GLY 6 HN GLY 6 20.564 5.319 8.125 33 HA2 GLY 6 HA2 GLY 6 18.797 5.523 5.981 34 HA3 GLY 6 HA1 GLY 6 18.899 4.147 7.068 35 H LYS 7 HN LYS 7 18.072 5.356 9.457 36 HA LYS 7 HA LYS 7 15.294 5.166 9.256 37 HB2 LYS 7 HB2 LYS 7 17.227 5.762 11.340 38 HB3 LYS 7 HB1 LYS 7 15.734 6.666 11.551 39 HG2 LYS 7 HG2 LYS 7 15.928 3.681 11.215 40 HG3 LYS 7 HG1 LYS 7 15.722 4.529 12.748 41 HD2 LYS 7 HD2 LYS 7 13.797 4.644 10.423 42 HD3 LYS 7 HD1 LYS 7 13.596 3.640 11.858 43 HE2 LYS 7 HE2 LYS 7 12.410 5.379 12.642 44 HE3 LYS 7 HE1 LYS 7 13.989 6.079 12.981 45 HZ1 LYS 7 HZ1 LYS 7 13.770 7.414 11.011 46 H ARG 8 HN ARG 8 17.365 8.047 9.340 47 HA ARG 8 HA ARG 8 15.373 9.976 9.558 48 HB2 ARG 8 HB2 ARG 8 18.033 10.102 8.138 49 HB3 ARG 8 HB1 ARG 8 17.014 11.503 8.438 50 HG2 ARG 8 HG2 ARG 8 17.995 9.729 10.656 51 HG3 ARG 8 HG1 ARG 8 18.929 11.098 10.052 52 HD2 ARG 8 HD2 ARG 8 17.632 11.724 12.019 53 HD3 ARG 8 HD1 ARG 8 17.093 12.608 10.596 54 HE ARG 8 HE ARG 8 15.036 11.675 10.875 55 HH11 ARG 8 HH11 ARG 8 17.344 9.654 12.570 56 HH12 ARG 8 HH12 ARG 8 16.131 8.587 13.189 57 HH21 ARG 8 HH21 ARG 8 13.452 10.257 11.691 58 HH22 ARG 8 HH22 ARG 8 13.927 8.932 12.698 59 H LYS 9 HN LYS 9 16.639 8.362 6.693 60 HA LYS 9 HA LYS 9 15.071 9.934 4.891 61 HB2 LYS 9 HB2 LYS 9 17.132 8.897 4.123 62 HB3 LYS 9 HB1 LYS 9 16.478 7.298 4.462 63 HG2 LYS 9 HG2 LYS 9 14.808 7.564 2.746 64 HG3 LYS 9 HG1 LYS 9 15.318 9.227 2.461 65 HD2 LYS 9 HD2 LYS 9 17.007 6.765 2.021 66 HD3 LYS 9 HD1 LYS 9 16.196 7.695 0.760 67 HE2 LYS 9 HE2 LYS 9 18.375 8.683 2.599 68 HE3 LYS 9 HE1 LYS 9 18.542 8.308 0.885 69 HZ1 LYS 9 HZ1 LYS 9 17.001 10.523 2.113 70 HZ2 LYS 9 HZ2 LYS 9 16.822 10.074 0.492 71 HZ3 LYS 9 HZ3 LYS 9 18.316 10.634 1.054 72 H SER 10 HN SER 10 14.781 6.611 6.132 73 HA SER 10 HA SER 10 12.408 5.975 4.767 74 HB2 SER 10 HB2 SER 10 12.178 4.142 6.440 75 HB3 SER 10 HB1 SER 10 13.781 4.222 5.712 76 HG SER 10 HG SER 10 14.456 4.301 7.694 77 H ASP 11 HN ASP 11 12.926 7.286 8.023 78 HA ASP 11 HA ASP 11 10.209 7.294 8.785 79 HB2 ASP 11 HB2 ASP 11 12.634 8.767 9.787 80 HB3 ASP 11 HB1 ASP 11 11.037 9.092 10.453 81 H ARG 12 HN ARG 12 12.254 9.828 7.345 82 HA ARG 12 HA ARG 12 10.304 11.870 7.365 83 HB2 ARG 12 HB2 ARG 12 12.761 11.408 5.689 84 HB3 ARG 12 HB1 ARG 12 11.718 12.797 5.425 85 HG2 ARG 12 HG2 ARG 12 12.149 13.608 7.648 86 HG3 ARG 12 HG1 ARG 12 13.075 12.156 8.037 87 HD2 ARG 12 HD2 ARG 12 14.741 12.727 6.377 88 HD3 ARG 12 HD1 ARG 12 13.791 14.117 5.857 89 HE ARG 12 HE ARG 12 15.588 13.999 8.058 90 HH11 ARG 12 HH11 ARG 12 12.617 15.503 6.973 91 HH12 ARG 12 HH12 ARG 12 12.795 16.877 8.010 92 HH21 ARG 12 HH21 ARG 12 15.811 15.815 9.416 93 HH22 ARG 12 HH22 ARG 12 14.604 17.056 9.390 94 H LYS 13 HN LYS 13 11.246 9.574 4.838 95 HA LYS 13 HA LYS 13 9.458 10.506 2.879 96 HB2 LYS 13 HB2 LYS 13 11.414 9.131 2.356 97 HB3 LYS 13 HB1 LYS 13 10.683 7.765 3.183 98 HG2 LYS 13 HG2 LYS 13 8.837 7.808 1.536 99 HG3 LYS 13 HG1 LYS 13 9.677 9.103 0.681 100 HD2 LYS 13 HD2 LYS 13 10.123 6.952 -0.370 101 HD3 LYS 13 HD1 LYS 13 11.599 7.619 0.331 102 HE2 LYS 13 HE2 LYS 13 11.401 5.225 0.784 103 HE3 LYS 13 HE1 LYS 13 11.349 6.167 2.272 104 HZ1 LYS 13 HZ1 LYS 13 9.066 5.804 2.500 105 HZ2 LYS 13 HZ2 LYS 13 9.674 4.302 2.021 106 HZ3 LYS 13 HZ3 LYS 13 8.881 5.287 0.899 107 H LYS 14 HN LYS 14 9.141 7.763 5.143 108 HA LYS 14 HA LYS 14 6.614 6.956 4.171 109 HB2 LYS 14 HB2 LYS 14 8.098 5.453 5.425 110 HB3 LYS 14 HB1 LYS 14 7.846 6.415 6.875 111 HG2 LYS 14 HG2 LYS 14 5.562 5.122 5.420 112 HG3 LYS 14 HG1 LYS 14 6.509 4.257 6.630 113 HD2 LYS 14 HD2 LYS 14 5.886 5.817 8.332 114 HD3 LYS 14 HD1 LYS 14 5.139 6.890 7.157 115 HE2 LYS 14 HE2 LYS 14 4.205 4.087 7.717 116 HE3 LYS 14 HE1 LYS 14 3.526 5.528 8.471 117 HZ1 LYS 14 HZ1 LYS 14 3.183 4.667 5.709 118 H LYS 15 HN LYS 15 7.437 8.782 7.140 119 HA LYS 15 HA LYS 15 4.871 9.141 8.100 120 HB2 LYS 15 HB2 LYS 15 7.417 10.212 8.691 121 HB3 LYS 15 HB1 LYS 15 6.337 11.584 8.487 122 HG2 LYS 15 HG2 LYS 15 4.794 10.585 10.118 123 HG3 LYS 15 HG1 LYS 15 5.931 9.256 10.355 124 HD2 LYS 15 HD2 LYS 15 7.600 10.780 11.201 125 HD3 LYS 15 HD1 LYS 15 6.571 12.167 10.833 126 HE2 LYS 15 HE2 LYS 15 6.433 11.686 13.190 127 HE3 LYS 15 HE1 LYS 15 4.893 11.293 12.427 128 HZ1 LYS 15 HZ1 LYS 15 6.968 9.237 12.891 129 HZ2 LYS 15 HZ2 LYS 15 5.319 9.017 12.585 130 HZ3 LYS 15 HZ3 LYS 15 5.826 9.631 14.074 131 H ASN 16 HN ASN 16 6.589 10.977 5.642 132 HA ASN 16 HA ASN 16 4.518 12.916 5.268 133 HB2 ASN 16 HB2 ASN 16 6.868 13.397 4.708 134 HB3 ASN 16 HB1 ASN 16 6.831 12.151 3.466 135 HD21 ASN 16 HD21 ASN 16 6.636 15.374 3.988 136 HD22 ASN 16 HD22 ASN 16 5.770 15.851 2.572 137 H GLN 17 HN GLN 17 5.498 9.935 3.631 138 HA GLN 17 HA GLN 17 3.744 10.069 1.461 139 HB2 GLN 17 HB2 GLN 17 5.596 8.543 1.444 140 HB3 GLN 17 HB1 GLN 17 4.973 7.692 2.851 141 HG2 GLN 17 HG2 GLN 17 3.057 6.935 1.546 142 HG3 GLN 17 HG1 GLN 17 3.670 7.795 0.139 143 HE21 GLN 17 HE21 GLN 17 6.362 6.662 1.647 144 HE22 GLN 17 HE22 GLN 17 6.529 5.149 0.838 145 H ASP 18 HN ASP 18 3.317 7.765 4.178 146 HA ASP 18 HA ASP 18 0.520 7.567 3.576 147 HB2 ASP 18 HB2 ASP 18 0.369 5.941 5.355 148 HB3 ASP 18 HB1 ASP 18 1.788 5.607 4.378 149 HN1 NH2 19 HN1 NH2 19 2.412 9.441 5.792 150 HN2 NH2 19 HN2 NH2 19 1.083 10.191 6.598 Start of MODEL 5 1 H1 PHE 1 HN PHE 1 28.687 12.783 17.840 2 HA PHE 1 HA PHE 1 27.822 10.941 16.818 3 HB2 PHE 1 HB2 PHE 1 25.943 11.180 19.178 4 HB3 PHE 1 HB1 PHE 1 26.070 9.754 18.152 5 HD1 PHE 1 HD2 PHE 1 28.264 12.006 20.174 6 HD2 PHE 1 HD1 PHE 1 27.429 8.047 18.854 7 HE1 PHE 1 HE2 PHE 1 30.083 11.154 21.591 8 HE2 PHE 1 HE1 PHE 1 29.245 7.190 20.273 9 HZ PHE 1 HZ PHE 1 30.576 8.743 21.642 10 H GLY 2 HN GLY 2 27.050 13.116 15.435 11 HA2 GLY 2 HA2 GLY 2 24.166 13.103 15.060 12 HA3 GLY 2 HA1 GLY 2 25.324 14.127 14.229 13 H GLY 3 HN GLY 3 24.961 10.579 14.504 14 HA2 GLY 3 HA2 GLY 3 25.717 10.124 11.804 15 HA3 GLY 3 HA1 GLY 3 25.022 8.940 12.898 16 H PHE 4 HN PHE 4 23.106 8.161 12.356 17 HA PHE 4 HA PHE 4 21.016 7.942 11.505 18 HB2 PHE 4 HB2 PHE 4 21.191 10.948 11.258 19 HB3 PHE 4 HB1 PHE 4 19.766 10.028 10.794 20 HD1 PHE 4 HD2 PHE 4 22.031 9.699 13.750 21 HD2 PHE 4 HD1 PHE 4 18.115 10.528 12.302 22 HE1 PHE 4 HE2 PHE 4 21.201 9.804 16.060 23 HE2 PHE 4 HE1 PHE 4 17.282 10.636 14.613 24 HZ PHE 4 HZ PHE 4 18.825 10.272 16.493 25 H THR 5 HN THR 5 20.633 6.979 9.659 26 HA THR 5 HA THR 5 21.066 8.257 7.113 27 HB THR 5 HB THR 5 22.479 6.399 6.198 28 HG1 THR 5 HG1 THR 5 22.716 4.749 7.494 29 HG21 THR 5 HG21 THR 5 23.423 8.613 6.880 30 HG22 THR 5 HG22 THR 5 24.577 7.281 6.938 31 HG23 THR 5 HG23 THR 5 23.858 7.891 8.429 32 H GLY 6 HN GLY 6 20.614 5.056 8.628 33 HA2 GLY 6 HA2 GLY 6 19.049 3.952 6.558 34 HA3 GLY 6 HA1 GLY 6 19.128 3.363 8.211 35 H LYS 7 HN LYS 7 18.024 5.305 9.710 36 HA LYS 7 HA LYS 7 15.255 5.243 8.822 37 HB2 LYS 7 HB2 LYS 7 16.451 6.074 11.469 38 HB3 LYS 7 HB1 LYS 7 14.731 5.984 11.127 39 HG2 LYS 7 HG2 LYS 7 16.671 3.680 11.123 40 HG3 LYS 7 HG1 LYS 7 15.479 4.041 12.370 41 HD2 LYS 7 HD2 LYS 7 14.802 3.417 9.495 42 HD3 LYS 7 HD1 LYS 7 14.805 2.229 10.795 43 HE2 LYS 7 HE2 LYS 7 12.553 2.922 10.506 44 HE3 LYS 7 HE1 LYS 7 13.130 3.672 11.990 45 HZ1 LYS 7 HZ1 LYS 7 12.518 5.640 11.038 46 H ARG 8 HN ARG 8 17.192 7.090 7.579 47 HA ARG 8 HA ARG 8 16.194 9.685 8.480 48 HB2 ARG 8 HB2 ARG 8 18.600 9.524 8.219 49 HB3 ARG 8 HB1 ARG 8 18.417 8.954 6.568 50 HG2 ARG 8 HG2 ARG 8 17.151 11.260 6.292 51 HG3 ARG 8 HG1 ARG 8 18.160 11.697 7.672 52 HD2 ARG 8 HD2 ARG 8 19.154 10.558 5.062 53 HD3 ARG 8 HD1 ARG 8 19.215 12.256 5.520 54 HE ARG 8 HE ARG 8 20.531 10.892 7.520 55 HH11 ARG 8 HH11 ARG 8 20.894 11.242 4.054 56 HH12 ARG 8 HH12 ARG 8 22.620 11.106 4.096 57 HH21 ARG 8 HH21 ARG 8 22.806 10.724 7.572 58 HH22 ARG 8 HH22 ARG 8 23.707 10.812 6.095 59 H LYS 9 HN LYS 9 16.930 8.315 5.278 60 HA LYS 9 HA LYS 9 15.137 10.032 3.920 61 HB2 LYS 9 HB2 LYS 9 16.464 7.491 2.985 62 HB3 LYS 9 HB1 LYS 9 15.671 8.658 1.942 63 HG2 LYS 9 HG2 LYS 9 17.306 10.320 2.430 64 HG3 LYS 9 HG1 LYS 9 18.018 9.326 3.699 65 HD2 LYS 9 HD2 LYS 9 17.924 8.486 0.807 66 HD3 LYS 9 HD1 LYS 9 19.268 9.394 1.500 67 HE2 LYS 9 HE2 LYS 9 19.907 7.117 1.549 68 HE3 LYS 9 HE1 LYS 9 19.484 7.544 3.204 69 HZ1 LYS 9 HZ1 LYS 9 17.739 6.149 3.207 70 HZ2 LYS 9 HZ2 LYS 9 18.582 5.375 1.960 71 HZ3 LYS 9 HZ3 LYS 9 17.329 6.450 1.591 72 H SER 10 HN SER 10 15.013 6.474 4.085 73 HA SER 10 HA SER 10 12.452 6.199 3.047 74 HB2 SER 10 HB2 SER 10 12.494 3.913 3.971 75 HB3 SER 10 HB1 SER 10 14.014 4.333 3.182 76 HG SER 10 HG SER 10 13.580 3.591 5.727 77 H ASP 11 HN ASP 11 13.439 6.495 6.430 78 HA ASP 11 HA ASP 11 10.903 5.965 7.546 79 HB2 ASP 11 HB2 ASP 11 13.368 7.326 8.595 80 HB3 ASP 11 HB1 ASP 11 11.924 7.136 9.581 81 H ARG 12 HN ARG 12 12.529 9.062 6.842 82 HA ARG 12 HA ARG 12 10.404 10.649 7.837 83 HB2 ARG 12 HB2 ARG 12 12.662 11.311 5.954 84 HB3 ARG 12 HB1 ARG 12 11.500 12.503 6.517 85 HG2 ARG 12 HG2 ARG 12 13.387 10.903 8.235 86 HG3 ARG 12 HG1 ARG 12 13.529 12.613 7.827 87 HD2 ARG 12 HD2 ARG 12 11.357 13.014 8.954 88 HD3 ARG 12 HD1 ARG 12 11.331 11.321 9.443 89 HE ARG 12 HE ARG 12 12.740 13.423 10.704 90 HH11 ARG 12 HH11 ARG 12 13.035 10.018 9.924 91 HH12 ARG 12 HH12 ARG 12 14.149 9.699 11.208 92 HH21 ARG 12 HH21 ARG 12 14.197 12.990 12.395 93 HH22 ARG 12 HH22 ARG 12 14.803 11.383 12.615 94 H LYS 13 HN LYS 13 11.258 9.710 4.505 95 HA LYS 13 HA LYS 13 9.210 11.117 3.236 96 HB2 LYS 13 HB2 LYS 13 9.533 9.680 1.325 97 HB3 LYS 13 HB1 LYS 13 11.093 10.050 2.040 98 HG2 LYS 13 HG2 LYS 13 11.153 7.857 3.088 99 HG3 LYS 13 HG1 LYS 13 9.562 7.487 2.428 100 HD2 LYS 13 HD2 LYS 13 11.169 6.433 1.021 101 HD3 LYS 13 HD1 LYS 13 10.531 7.819 0.139 102 HE2 LYS 13 HE2 LYS 13 13.096 7.902 1.714 103 HE3 LYS 13 HE1 LYS 13 13.029 7.470 0.010 104 HZ1 LYS 13 HZ1 LYS 13 12.797 10.062 1.267 105 HZ2 LYS 13 HZ2 LYS 13 11.669 9.783 0.036 106 HZ3 LYS 13 HZ3 LYS 13 13.324 9.653 -0.287 107 H LYS 14 HN LYS 14 9.180 7.934 4.764 108 HA LYS 14 HA LYS 14 6.582 7.193 3.892 109 HB2 LYS 14 HB2 LYS 14 8.643 6.041 5.488 110 HB3 LYS 14 HB1 LYS 14 7.154 5.985 6.415 111 HG2 LYS 14 HG2 LYS 14 7.685 4.784 3.711 112 HG3 LYS 14 HG1 LYS 14 7.318 3.948 5.221 113 HD2 LYS 14 HD2 LYS 14 5.447 5.745 3.676 114 HD3 LYS 14 HD1 LYS 14 5.370 3.986 3.760 115 HE2 LYS 14 HE2 LYS 14 4.736 4.011 6.021 116 HE3 LYS 14 HE1 LYS 14 5.224 5.694 6.226 117 HZ1 LYS 14 HZ1 LYS 14 3.047 5.147 4.365 118 H LYS 15 HN LYS 15 7.780 8.688 6.882 119 HA LYS 15 HA LYS 15 5.376 8.783 8.295 120 HB2 LYS 15 HB2 LYS 15 7.573 9.248 9.299 121 HB3 LYS 15 HB1 LYS 15 7.671 10.750 8.391 122 HG2 LYS 15 HG2 LYS 15 5.649 11.549 9.577 123 HG3 LYS 15 HG1 LYS 15 5.679 10.074 10.545 124 HD2 LYS 15 HD2 LYS 15 7.930 12.079 10.400 125 HD3 LYS 15 HD1 LYS 15 6.713 12.030 11.675 126 HE2 LYS 15 HE2 LYS 15 7.429 9.784 12.290 127 HE3 LYS 15 HE1 LYS 15 8.622 9.797 10.991 128 HZ1 LYS 15 HZ1 LYS 15 8.617 11.788 13.187 129 HZ2 LYS 15 HZ2 LYS 15 9.853 11.472 12.075 130 HZ3 LYS 15 HZ3 LYS 15 9.481 10.334 13.269 131 H ASN 16 HN ASN 16 6.729 11.055 5.943 132 HA ASN 16 HA ASN 16 4.668 13.003 6.276 133 HB2 ASN 16 HB2 ASN 16 6.677 12.599 4.054 134 HB3 ASN 16 HB1 ASN 16 5.578 13.972 4.152 135 HD21 ASN 16 HD21 ASN 16 8.643 13.136 4.659 136 HD22 ASN 16 HD22 ASN 16 9.056 14.204 5.953 137 H GLN 17 HN GLN 17 5.160 10.282 4.087 138 HA GLN 17 HA GLN 17 3.059 10.866 2.295 139 HB2 GLN 17 HB2 GLN 17 4.917 9.301 1.814 140 HB3 GLN 17 HB1 GLN 17 4.250 8.177 2.987 141 HG2 GLN 17 HG2 GLN 17 2.206 8.008 1.629 142 HG3 GLN 17 HG1 GLN 17 2.932 9.082 0.439 143 HE21 GLN 17 HE21 GLN 17 5.378 7.187 1.688 144 HE22 GLN 17 HE22 GLN 17 5.377 5.939 0.499 145 H ASP 18 HN ASP 18 3.120 8.204 4.680 146 HA ASP 18 HA ASP 18 0.212 8.190 4.723 147 HB2 ASP 18 HB2 ASP 18 0.552 6.175 6.242 148 HB3 ASP 18 HB1 ASP 18 1.127 6.014 4.586 149 HN1 NH2 19 HN1 NH2 19 2.868 9.008 6.863 150 HN2 NH2 19 HN2 NH2 19 1.890 9.614 8.150 Start of MODEL 6 1 H1 PHE 1 HN PHE 1 31.221 -0.803 10.673 2 HA PHE 1 HA PHE 1 31.449 1.460 10.566 3 HB2 PHE 1 HB2 PHE 1 29.979 0.970 7.972 4 HB3 PHE 1 HB1 PHE 1 30.640 2.536 8.425 5 HD1 PHE 1 HD1 PHE 1 31.967 -0.965 8.588 6 HD2 PHE 1 HD2 PHE 1 32.493 3.019 7.185 7 HE1 PHE 1 HE1 PHE 1 34.141 -1.594 7.622 8 HE2 PHE 1 HE2 PHE 1 34.667 2.395 6.216 9 HZ PHE 1 HZ PHE 1 35.493 0.086 6.435 10 H GLY 2 HN GLY 2 30.483 3.160 11.511 11 HA2 GLY 2 HA2 GLY 2 27.735 2.905 12.330 12 HA3 GLY 2 HA1 GLY 2 28.844 4.192 12.774 13 H GLY 3 HN GLY 3 26.702 3.024 10.207 14 HA2 GLY 3 HA2 GLY 3 26.869 5.290 8.537 15 HA3 GLY 3 HA1 GLY 3 25.538 4.142 8.574 16 H PHE 4 HN PHE 4 26.012 7.266 8.643 17 HA PHE 4 HA PHE 4 24.671 8.153 10.989 18 HB2 PHE 4 HB2 PHE 4 25.978 9.348 8.764 19 HB3 PHE 4 HB1 PHE 4 24.368 10.048 8.866 20 HD1 PHE 4 HD2 PHE 4 26.498 8.885 11.675 21 HD2 PHE 4 HD1 PHE 4 24.827 12.213 9.612 22 HE1 PHE 4 HE2 PHE 4 27.272 10.380 13.468 23 HE2 PHE 4 HE1 PHE 4 25.603 13.714 11.401 24 HZ PHE 4 HZ PHE 4 26.827 12.799 13.332 25 H THR 5 HN THR 5 22.744 7.036 11.222 26 HA THR 5 HA THR 5 20.579 6.420 10.876 27 HB THR 5 HB THR 5 19.045 8.259 10.301 28 HG1 THR 5 HG1 THR 5 20.139 9.406 8.739 29 HG21 THR 5 HG21 THR 5 19.802 8.157 12.575 30 HG22 THR 5 HG22 THR 5 19.782 9.851 12.083 31 HG23 THR 5 HG23 THR 5 21.310 8.974 12.161 32 H GLY 6 HN GLY 6 21.504 4.939 9.162 33 HA2 GLY 6 HA2 GLY 6 21.489 5.407 6.446 34 HA3 GLY 6 HA1 GLY 6 21.161 3.845 7.174 35 H LYS 7 HN LYS 7 18.737 4.054 8.303 36 HA LYS 7 HA LYS 7 17.013 4.424 5.984 37 HB2 LYS 7 HB2 LYS 7 16.917 2.337 7.356 38 HB3 LYS 7 HB1 LYS 7 16.309 3.296 8.700 39 HG2 LYS 7 HG2 LYS 7 14.462 4.021 7.056 40 HG3 LYS 7 HG1 LYS 7 14.979 2.628 6.108 41 HD2 LYS 7 HD2 LYS 7 14.399 1.117 7.811 42 HD3 LYS 7 HD1 LYS 7 14.280 2.397 9.021 43 HE2 LYS 7 HE2 LYS 7 12.418 1.856 6.714 44 HE3 LYS 7 HE1 LYS 7 12.057 1.750 8.436 45 HZ1 LYS 7 HZ1 LYS 7 11.669 3.994 6.910 46 H ARG 8 HN ARG 8 17.867 6.858 6.850 47 HA ARG 8 HA ARG 8 15.830 7.984 8.595 48 HB2 ARG 8 HB2 ARG 8 18.145 8.694 8.902 49 HB3 ARG 8 HB1 ARG 8 18.211 9.267 7.244 50 HG2 ARG 8 HG2 ARG 8 16.142 10.395 9.061 51 HG3 ARG 8 HG1 ARG 8 17.816 10.915 9.246 52 HD2 ARG 8 HD2 ARG 8 16.263 11.017 6.660 53 HD3 ARG 8 HD1 ARG 8 16.468 12.379 7.757 54 HE ARG 8 HE ARG 8 19.003 11.385 7.124 55 HH11 ARG 8 HH11 ARG 8 16.339 13.001 5.522 56 HH12 ARG 8 HH12 ARG 8 17.356 13.788 4.364 57 HH21 ARG 8 HH21 ARG 8 20.334 12.430 5.601 58 HH22 ARG 8 HH22 ARG 8 19.623 13.465 4.407 59 H LYS 9 HN LYS 9 16.821 8.110 5.218 60 HA LYS 9 HA LYS 9 14.998 10.155 4.462 61 HB2 LYS 9 HB2 LYS 9 16.543 8.141 2.837 62 HB3 LYS 9 HB1 LYS 9 15.527 9.379 2.120 63 HG2 LYS 9 HG2 LYS 9 17.780 10.142 2.054 64 HG3 LYS 9 HG1 LYS 9 16.916 11.100 3.255 65 HD2 LYS 9 HD2 LYS 9 19.126 10.487 4.066 66 HD3 LYS 9 HD1 LYS 9 17.876 9.719 5.041 67 HE2 LYS 9 HE2 LYS 9 19.650 8.140 4.595 68 HE3 LYS 9 HE1 LYS 9 18.189 7.639 3.748 69 HZ1 LYS 9 HZ1 LYS 9 20.388 7.560 2.490 70 HZ2 LYS 9 HZ2 LYS 9 20.266 9.244 2.392 71 HZ3 LYS 9 HZ3 LYS 9 19.068 8.269 1.704 72 H SER 10 HN SER 10 14.899 6.608 4.162 73 HA SER 10 HA SER 10 12.441 6.528 2.769 74 HB2 SER 10 HB2 SER 10 12.420 4.122 3.317 75 HB3 SER 10 HB1 SER 10 13.985 4.647 2.699 76 HG SER 10 HG SER 10 13.315 3.636 5.150 77 H ASP 11 HN ASP 11 13.157 6.033 6.235 78 HA ASP 11 HA ASP 11 10.493 5.540 7.016 79 HB2 ASP 11 HB2 ASP 11 12.804 6.656 8.614 80 HB3 ASP 11 HB1 ASP 11 11.263 6.182 9.313 81 H ARG 12 HN ARG 12 12.384 8.540 6.929 82 HA ARG 12 HA ARG 12 10.434 10.234 8.029 83 HB2 ARG 12 HB2 ARG 12 12.824 10.840 7.732 84 HB3 ARG 12 HB1 ARG 12 12.560 10.940 5.997 85 HG2 ARG 12 HG2 ARG 12 12.555 13.146 6.957 86 HG3 ARG 12 HG1 ARG 12 10.941 12.753 6.367 87 HD2 ARG 12 HD2 ARG 12 10.823 13.848 8.539 88 HD3 ARG 12 HD1 ARG 12 10.245 12.186 8.644 89 HE ARG 12 HE ARG 12 11.887 11.793 10.164 90 HH11 ARG 12 HH11 ARG 12 12.877 14.555 8.248 91 HH12 ARG 12 HH12 ARG 12 14.343 14.796 9.134 92 HH21 ARG 12 HH21 ARG 12 13.818 12.121 11.324 93 HH22 ARG 12 HH22 ARG 12 14.876 13.418 10.881 94 H LYS 13 HN LYS 13 11.075 9.278 4.679 95 HA LYS 13 HA LYS 13 9.238 10.980 3.418 96 HB2 LYS 13 HB2 LYS 13 11.064 9.465 2.385 97 HB3 LYS 13 HB1 LYS 13 9.843 8.204 2.429 98 HG2 LYS 13 HG2 LYS 13 9.508 8.974 0.325 99 HG3 LYS 13 HG1 LYS 13 8.401 10.034 1.194 100 HD2 LYS 13 HD2 LYS 13 11.217 10.707 0.331 101 HD3 LYS 13 HD1 LYS 13 9.734 11.290 -0.419 102 HE2 LYS 13 HE2 LYS 13 10.334 13.078 0.909 103 HE3 LYS 13 HE1 LYS 13 9.208 12.217 1.954 104 HZ1 LYS 13 HZ1 LYS 13 11.886 12.879 2.449 105 HZ2 LYS 13 HZ2 LYS 13 11.774 11.194 2.413 106 HZ3 LYS 13 HZ3 LYS 13 10.800 12.083 3.471 107 H LYS 14 HN LYS 14 8.852 7.732 4.769 108 HA LYS 14 HA LYS 14 6.220 7.253 3.932 109 HB2 LYS 14 HB2 LYS 14 7.510 5.429 4.784 110 HB3 LYS 14 HB1 LYS 14 7.773 6.247 6.317 111 HG2 LYS 14 HG2 LYS 14 6.155 4.500 6.613 112 HG3 LYS 14 HG1 LYS 14 5.360 6.064 6.795 113 HD2 LYS 14 HD2 LYS 14 4.764 5.820 4.305 114 HD3 LYS 14 HD1 LYS 14 5.192 4.122 4.514 115 HE2 LYS 14 HE2 LYS 14 2.829 4.338 4.827 116 HE3 LYS 14 HE1 LYS 14 3.562 4.013 6.397 117 HZ1 LYS 14 HZ1 LYS 14 3.387 6.490 6.763 118 H LYS 15 HN LYS 15 7.476 8.838 6.839 119 HA LYS 15 HA LYS 15 5.102 9.153 8.260 120 HB2 LYS 15 HB2 LYS 15 7.396 9.637 9.117 121 HB3 LYS 15 HB1 LYS 15 7.409 11.105 8.151 122 HG2 LYS 15 HG2 LYS 15 5.448 11.913 9.421 123 HG3 LYS 15 HG1 LYS 15 5.551 10.473 10.435 124 HD2 LYS 15 HD2 LYS 15 7.686 12.586 10.124 125 HD3 LYS 15 HD1 LYS 15 6.620 12.387 11.513 126 HE2 LYS 15 HE2 LYS 15 8.631 10.357 10.541 127 HE3 LYS 15 HE1 LYS 15 8.860 11.447 11.905 128 HZ1 LYS 15 HZ1 LYS 15 6.968 9.185 11.669 129 HZ2 LYS 15 HZ2 LYS 15 6.775 10.386 12.846 130 HZ3 LYS 15 HZ3 LYS 15 8.172 9.432 12.833 131 H ASN 16 HN ASN 16 6.518 11.158 5.717 132 HA ASN 16 HA ASN 16 4.554 13.219 5.853 133 HB2 ASN 16 HB2 ASN 16 6.854 13.503 4.905 134 HB3 ASN 16 HB1 ASN 16 6.370 12.514 3.536 135 HD21 ASN 16 HD21 ASN 16 3.843 14.503 4.692 136 HD22 ASN 16 HD22 ASN 16 3.987 15.751 3.513 137 H GLN 17 HN GLN 17 4.993 10.374 3.771 138 HA GLN 17 HA GLN 17 2.900 10.829 1.984 139 HB2 GLN 17 HB2 GLN 17 4.673 9.105 1.719 140 HB3 GLN 17 HB1 GLN 17 3.899 8.153 2.975 141 HG2 GLN 17 HG2 GLN 17 2.503 8.949 0.438 142 HG3 GLN 17 HG1 GLN 17 3.444 7.468 0.594 143 HE21 GLN 17 HE21 GLN 17 0.406 8.607 0.626 144 HE22 GLN 17 HE22 GLN 17 -0.349 7.445 1.659 145 H ASP 18 HN ASP 18 2.855 8.812 4.934 146 HA ASP 18 HA ASP 18 0.046 8.348 4.797 147 HB2 ASP 18 HB2 ASP 18 1.967 8.022 7.114 148 HB3 ASP 18 HB1 ASP 18 0.304 7.443 7.099 149 HN1 NH2 19 HN1 NH2 19 1.953 10.255 7.135 150 HN2 NH2 19 HN2 NH2 19 0.699 11.390 7.485 Start of MODEL 7 1 H1 PHE 1 HN PHE 1 28.949 12.332 13.103 2 HA PHE 1 HA PHE 1 30.689 11.451 11.854 3 HB2 PHE 1 HB2 PHE 1 31.535 10.102 14.434 4 HB3 PHE 1 HB1 PHE 1 32.408 10.004 12.910 5 HD1 PHE 1 HD1 PHE 1 30.838 12.967 14.570 6 HD2 PHE 1 HD2 PHE 1 34.430 11.069 13.291 7 HE1 PHE 1 HE1 PHE 1 32.106 14.983 15.158 8 HE2 PHE 1 HE2 PHE 1 35.704 13.089 13.881 9 HZ PHE 1 HZ PHE 1 34.543 15.049 14.814 10 H GLY 2 HN GLY 2 28.989 9.375 14.171 11 HA2 GLY 2 HA2 GLY 2 29.085 7.017 12.564 12 HA3 GLY 2 HA1 GLY 2 28.028 7.293 13.942 13 H GLY 3 HN GLY 3 27.787 6.311 10.972 14 HA2 GLY 3 HA2 GLY 3 25.860 8.118 9.829 15 HA3 GLY 3 HA1 GLY 3 26.291 6.530 9.217 16 H PHE 4 HN PHE 4 24.647 5.156 9.181 17 HA PHE 4 HA PHE 4 22.760 4.021 9.719 18 HB2 PHE 4 HB2 PHE 4 23.956 3.715 11.887 19 HB3 PHE 4 HB1 PHE 4 23.154 5.155 12.502 20 HD1 PHE 4 HD1 PHE 4 21.993 2.160 10.592 21 HD2 PHE 4 HD2 PHE 4 21.562 4.600 14.053 22 HE1 PHE 4 HE1 PHE 4 20.091 0.780 11.321 23 HE2 PHE 4 HE2 PHE 4 19.661 3.222 14.790 24 HZ PHE 4 HZ PHE 4 18.925 1.309 13.423 25 H THR 5 HN THR 5 22.470 6.518 8.523 26 HA THR 5 HA THR 5 20.229 7.828 9.875 27 HB THR 5 HB THR 5 21.717 8.638 7.368 28 HG1 THR 5 HG1 THR 5 23.099 9.247 8.869 29 HG21 THR 5 HG21 THR 5 19.416 9.853 8.860 30 HG22 THR 5 HG22 THR 5 19.648 9.667 7.122 31 HG23 THR 5 HG23 THR 5 20.563 10.887 8.006 32 H GLY 6 HN GLY 6 20.836 5.581 7.330 33 HA2 GLY 6 HA2 GLY 6 18.920 5.940 5.452 34 HA3 GLY 6 HA1 GLY 6 19.372 4.356 6.052 35 H LYS 7 HN LYS 7 18.330 4.498 8.660 36 HA LYS 7 HA LYS 7 15.629 3.825 8.209 37 HB2 LYS 7 HB2 LYS 7 17.254 3.171 10.157 38 HB3 LYS 7 HB1 LYS 7 16.632 4.622 10.927 39 HG2 LYS 7 HG2 LYS 7 15.093 2.162 10.118 40 HG3 LYS 7 HG1 LYS 7 15.398 2.756 11.748 41 HD2 LYS 7 HD2 LYS 7 13.731 4.154 9.658 42 HD3 LYS 7 HD1 LYS 7 13.098 3.199 10.995 43 HE2 LYS 7 HE2 LYS 7 13.612 4.788 12.558 44 HE3 LYS 7 HE1 LYS 7 14.964 5.428 11.626 45 HZ1 LYS 7 HZ1 LYS 7 13.483 7.026 10.991 46 H ARG 8 HN ARG 8 17.066 6.727 9.722 47 HA ARG 8 HA ARG 8 14.734 8.068 10.389 48 HB2 ARG 8 HB2 ARG 8 17.473 9.041 9.644 49 HB3 ARG 8 HB1 ARG 8 16.179 10.182 9.977 50 HG2 ARG 8 HG2 ARG 8 17.557 9.816 11.940 51 HG3 ARG 8 HG1 ARG 8 15.911 9.250 12.207 52 HD2 ARG 8 HD2 ARG 8 16.628 6.949 11.805 53 HD3 ARG 8 HD1 ARG 8 18.268 7.508 11.484 54 HE ARG 8 HE ARG 8 18.621 7.490 13.722 55 HH11 ARG 8 HH11 ARG 8 15.168 7.812 13.223 56 HH12 ARG 8 HH12 ARG 8 14.810 7.886 14.915 57 HH21 ARG 8 HH21 ARG 8 18.139 7.576 15.945 58 HH22 ARG 8 HH22 ARG 8 16.495 7.752 16.459 59 H LYS 9 HN LYS 9 16.496 8.065 7.342 60 HA LYS 9 HA LYS 9 14.904 9.948 5.987 61 HB2 LYS 9 HB2 LYS 9 17.099 9.209 5.179 62 HB3 LYS 9 HB1 LYS 9 16.464 7.598 4.889 63 HG2 LYS 9 HG2 LYS 9 15.280 9.982 3.513 64 HG3 LYS 9 HG1 LYS 9 16.747 9.217 2.905 65 HD2 LYS 9 HD2 LYS 9 14.079 7.867 3.322 66 HD3 LYS 9 HD1 LYS 9 14.772 8.345 1.773 67 HE2 LYS 9 HE2 LYS 9 16.655 6.811 2.163 68 HE3 LYS 9 HE1 LYS 9 15.920 6.316 3.688 69 HZ1 LYS 9 HZ1 LYS 9 15.536 4.922 1.557 70 HZ2 LYS 9 HZ2 LYS 9 14.367 6.092 1.202 71 HZ3 LYS 9 HZ3 LYS 9 14.251 5.187 2.626 72 H SER 10 HN SER 10 14.596 6.449 6.380 73 HA SER 10 HA SER 10 12.392 6.110 4.634 74 HB2 SER 10 HB2 SER 10 13.256 4.390 6.966 75 HB3 SER 10 HB1 SER 10 12.145 3.907 5.692 76 HG SER 10 HG SER 10 14.781 3.738 5.693 77 H ASP 11 HN ASP 11 12.594 6.636 8.150 78 HA ASP 11 HA ASP 11 9.859 6.272 8.719 79 HB2 ASP 11 HB2 ASP 11 11.823 8.030 10.204 80 HB3 ASP 11 HB1 ASP 11 10.293 7.429 10.830 81 H ARG 12 HN ARG 12 11.714 9.274 8.218 82 HA ARG 12 HA ARG 12 9.582 11.057 8.479 83 HB2 ARG 12 HB2 ARG 12 12.111 11.296 6.850 84 HB3 ARG 12 HB1 ARG 12 10.976 12.618 7.072 85 HG2 ARG 12 HG2 ARG 12 11.331 12.292 9.573 86 HG3 ARG 12 HG1 ARG 12 12.701 11.276 9.126 87 HD2 ARG 12 HD2 ARG 12 13.366 13.599 9.609 88 HD3 ARG 12 HD1 ARG 12 13.749 13.115 7.960 89 HE ARG 12 HE ARG 12 12.464 14.850 7.259 90 HH11 ARG 12 HH11 ARG 12 11.267 13.926 10.426 91 HH12 ARG 12 HH12 ARG 12 10.045 15.151 10.451 92 HH21 ARG 12 HH21 ARG 12 10.870 16.478 7.325 93 HH22 ARG 12 HH22 ARG 12 9.824 16.596 8.701 94 H LYS 13 HN LYS 13 10.931 9.629 5.514 95 HA LYS 13 HA LYS 13 9.165 10.791 3.706 96 HB2 LYS 13 HB2 LYS 13 10.968 8.455 3.692 97 HB3 LYS 13 HB1 LYS 13 9.694 8.446 2.480 98 HG2 LYS 13 HG2 LYS 13 11.729 9.420 1.595 99 HG3 LYS 13 HG1 LYS 13 10.444 10.625 1.671 100 HD2 LYS 13 HD2 LYS 13 11.406 11.483 3.772 101 HD3 LYS 13 HD1 LYS 13 12.715 10.308 3.635 102 HE2 LYS 13 HE2 LYS 13 13.469 12.453 2.824 103 HE3 LYS 13 HE1 LYS 13 13.356 11.320 1.479 104 HZ1 LYS 13 HZ1 LYS 13 12.435 13.634 1.115 105 HZ2 LYS 13 HZ2 LYS 13 11.154 13.191 2.129 106 HZ3 LYS 13 HZ3 LYS 13 11.426 12.344 0.689 107 H LYS 14 HN LYS 14 8.782 7.854 5.649 108 HA LYS 14 HA LYS 14 6.471 6.835 4.454 109 HB2 LYS 14 HB2 LYS 14 7.884 6.494 6.975 110 HB3 LYS 14 HB1 LYS 14 6.146 6.359 7.182 111 HG2 LYS 14 HG2 LYS 14 7.469 4.840 4.992 112 HG3 LYS 14 HG1 LYS 14 7.604 4.261 6.652 113 HD2 LYS 14 HD2 LYS 14 5.718 3.145 5.881 114 HD3 LYS 14 HD1 LYS 14 5.021 4.547 6.692 115 HE2 LYS 14 HE2 LYS 14 5.653 4.951 3.852 116 HE3 LYS 14 HE1 LYS 14 4.407 3.742 4.167 117 HZ1 LYS 14 HZ1 LYS 14 4.139 6.368 5.426 118 H LYS 15 HN LYS 15 6.761 9.107 7.173 119 HA LYS 15 HA LYS 15 4.028 9.435 7.634 120 HB2 LYS 15 HB2 LYS 15 6.285 11.361 8.177 121 HB3 LYS 15 HB1 LYS 15 4.669 11.473 8.863 122 HG2 LYS 15 HG2 LYS 15 4.962 9.428 10.072 123 HG3 LYS 15 HG1 LYS 15 6.491 9.107 9.255 124 HD2 LYS 15 HD2 LYS 15 5.943 11.416 11.124 125 HD3 LYS 15 HD1 LYS 15 6.839 9.949 11.532 126 HE2 LYS 15 HE2 LYS 15 8.419 10.519 9.666 127 HE3 LYS 15 HE1 LYS 15 7.596 12.072 9.532 128 HZ1 LYS 15 HZ1 LYS 15 9.214 11.042 11.783 129 HZ2 LYS 15 HZ2 LYS 15 8.136 12.330 11.987 130 HZ3 LYS 15 HZ3 LYS 15 9.424 12.470 10.900 131 H ASN 16 HN ASN 16 6.199 11.354 5.568 132 HA ASN 16 HA ASN 16 4.053 13.122 4.810 133 HB2 ASN 16 HB2 ASN 16 5.734 14.045 3.162 134 HB3 ASN 16 HB1 ASN 16 6.170 14.165 4.858 135 HD21 ASN 16 HD21 ASN 16 8.211 13.745 5.235 136 HD22 ASN 16 HD22 ASN 16 9.213 12.650 4.353 137 H GLN 17 HN GLN 17 5.648 10.337 3.347 138 HA GLN 17 HA GLN 17 4.440 10.614 0.786 139 HB2 GLN 17 HB2 GLN 17 6.526 9.294 1.292 140 HB3 GLN 17 HB1 GLN 17 5.506 8.081 2.045 141 HG2 GLN 17 HG2 GLN 17 5.367 8.929 -0.843 142 HG3 GLN 17 HG1 GLN 17 6.173 7.482 -0.232 143 HE21 GLN 17 HE21 GLN 17 3.401 8.625 -1.607 144 HE22 GLN 17 HE22 GLN 17 2.315 7.362 -1.150 145 H ASP 18 HN ASP 18 3.733 8.441 3.520 146 HA ASP 18 HA ASP 18 1.399 7.320 2.378 147 HB2 ASP 18 HB2 ASP 18 2.318 7.477 5.257 148 HB3 ASP 18 HB1 ASP 18 0.916 6.556 4.719 149 HN1 NH2 19 HN1 NH2 19 1.844 9.904 4.787 150 HN2 NH2 19 HN2 NH2 19 0.254 10.561 4.626 Start of MODEL 8 1 H1 PHE 1 HN PHE 1 18.129 14.204 12.717 2 HA PHE 1 HA PHE 1 19.011 15.162 14.606 3 HB2 PHE 1 HB2 PHE 1 16.994 13.421 16.041 4 HB3 PHE 1 HB1 PHE 1 18.056 14.567 16.847 5 HD1 PHE 1 HD2 PHE 1 15.940 14.792 13.762 6 HD2 PHE 1 HD1 PHE 1 16.842 16.338 17.625 7 HE1 PHE 1 HE2 PHE 1 14.273 16.570 13.437 8 HE2 PHE 1 HE1 PHE 1 15.170 18.113 17.307 9 HZ PHE 1 HZ PHE 1 13.885 18.232 15.210 10 H GLY 2 HN GLY 2 18.307 11.708 15.190 11 HA2 GLY 2 HA2 GLY 2 20.804 11.273 16.542 12 HA3 GLY 2 HA1 GLY 2 19.628 10.047 16.103 13 H GLY 3 HN GLY 3 22.501 9.892 15.893 14 HA2 GLY 3 HA2 GLY 3 23.536 10.325 13.349 15 HA3 GLY 3 HA1 GLY 3 24.077 9.070 14.449 16 H PHE 4 HN PHE 4 21.498 7.680 14.481 17 HA PHE 4 HA PHE 4 21.904 5.792 12.512 18 HB2 PHE 4 HB2 PHE 4 19.374 5.257 12.923 19 HB3 PHE 4 HB1 PHE 4 20.552 5.011 14.202 20 HD1 PHE 4 HD1 PHE 4 19.057 8.258 13.143 21 HD2 PHE 4 HD2 PHE 4 19.211 5.199 16.098 22 HE1 PHE 4 HE1 PHE 4 17.702 9.646 14.643 23 HE2 PHE 4 HE2 PHE 4 17.857 6.591 17.608 24 HZ PHE 4 HZ PHE 4 17.099 8.817 16.879 25 H THR 5 HN THR 5 22.256 6.715 10.503 26 HA THR 5 HA THR 5 20.356 8.385 9.193 27 HB THR 5 HB THR 5 22.712 8.502 8.591 28 HG1 THR 5 HG1 THR 5 21.372 9.134 6.939 29 HG21 THR 5 HG21 THR 5 23.764 6.490 8.641 30 HG22 THR 5 HG22 THR 5 23.349 6.484 6.927 31 HG23 THR 5 HG23 THR 5 22.344 5.609 8.080 32 H GLY 6 HN GLY 6 20.722 4.930 9.446 33 HA2 GLY 6 HA2 GLY 6 19.590 3.942 7.161 34 HA3 GLY 6 HA1 GLY 6 19.346 3.228 8.744 35 H LYS 7 HN LYS 7 17.712 4.923 10.053 36 HA LYS 7 HA LYS 7 15.268 4.766 8.457 37 HB2 LYS 7 HB2 LYS 7 15.809 4.957 11.405 38 HB3 LYS 7 HB1 LYS 7 14.208 5.288 10.764 39 HG2 LYS 7 HG2 LYS 7 15.744 2.721 10.431 40 HG3 LYS 7 HG1 LYS 7 14.412 2.994 11.555 41 HD2 LYS 7 HD2 LYS 7 14.223 3.187 8.547 42 HD3 LYS 7 HD1 LYS 7 13.707 1.805 9.510 43 HE2 LYS 7 HE2 LYS 7 11.737 2.991 9.116 44 HE3 LYS 7 HE1 LYS 7 12.199 3.461 10.749 45 HZ1 LYS 7 HZ1 LYS 7 13.291 5.367 9.084 46 H ARG 8 HN ARG 8 17.101 6.933 7.886 47 HA ARG 8 HA ARG 8 15.695 9.257 8.970 48 HB2 ARG 8 HB2 ARG 8 18.312 8.967 7.517 49 HB3 ARG 8 HB1 ARG 8 17.552 10.533 7.765 50 HG2 ARG 8 HG2 ARG 8 18.263 8.635 9.986 51 HG3 ARG 8 HG1 ARG 8 19.294 9.956 9.439 52 HD2 ARG 8 HD2 ARG 8 16.480 10.276 10.481 53 HD3 ARG 8 HD1 ARG 8 17.941 10.527 11.435 54 HE ARG 8 HE ARG 8 18.078 12.122 9.129 55 HH11 ARG 8 HH11 ARG 8 16.261 11.917 12.118 56 HH12 ARG 8 HH12 ARG 8 15.958 13.621 12.190 57 HH21 ARG 8 HH21 ARG 8 17.670 14.361 9.230 58 HH22 ARG 8 HH22 ARG 8 16.755 15.007 10.552 59 H LYS 9 HN LYS 9 16.924 8.268 5.759 60 HA LYS 9 HA LYS 9 15.259 10.113 4.390 61 HB2 LYS 9 HB2 LYS 9 16.018 8.995 2.333 62 HB3 LYS 9 HB1 LYS 9 17.345 9.413 3.404 63 HG2 LYS 9 HG2 LYS 9 17.499 7.103 4.147 64 HG3 LYS 9 HG1 LYS 9 16.128 6.670 3.125 65 HD2 LYS 9 HD2 LYS 9 18.218 6.060 2.044 66 HD3 LYS 9 HD1 LYS 9 17.409 7.340 1.140 67 HE2 LYS 9 HE2 LYS 9 18.877 8.998 2.209 68 HE3 LYS 9 HE1 LYS 9 19.699 7.699 3.071 69 HZ1 LYS 9 HZ1 LYS 9 20.896 8.416 1.074 70 HZ2 LYS 9 HZ2 LYS 9 19.580 7.961 0.114 71 HZ3 LYS 9 HZ3 LYS 9 20.439 6.790 0.982 72 H SER 10 HN SER 10 15.002 6.583 4.800 73 HA SER 10 HA SER 10 12.725 6.215 3.211 74 HB2 SER 10 HB2 SER 10 13.644 4.630 5.620 75 HB3 SER 10 HB1 SER 10 12.422 4.094 4.467 76 HG SER 10 HG SER 10 13.938 3.656 3.054 77 H ASP 11 HN ASP 11 12.958 6.655 6.730 78 HA ASP 11 HA ASP 11 10.147 6.706 7.135 79 HB2 ASP 11 HB2 ASP 11 12.526 7.371 8.835 80 HB3 ASP 11 HB1 ASP 11 10.899 7.734 9.405 81 H ARG 12 HN ARG 12 12.522 9.194 6.426 82 HA ARG 12 HA ARG 12 11.092 11.467 7.209 83 HB2 ARG 12 HB2 ARG 12 13.414 11.627 6.595 84 HB3 ARG 12 HB1 ARG 12 13.073 11.074 4.964 85 HG2 ARG 12 HG2 ARG 12 11.782 13.138 4.572 86 HG3 ARG 12 HG1 ARG 12 12.222 13.689 6.191 87 HD2 ARG 12 HD2 ARG 12 14.577 13.621 5.593 88 HD3 ARG 12 HD1 ARG 12 14.171 13.004 3.994 89 HE ARG 12 HE ARG 12 12.841 15.447 4.412 90 HH11 ARG 12 HH11 ARG 12 16.064 14.191 3.878 91 HH12 ARG 12 HH12 ARG 12 16.642 15.642 3.133 92 HH21 ARG 12 HH21 ARG 12 13.605 17.361 3.428 93 HH22 ARG 12 HH22 ARG 12 15.245 17.444 2.878 94 H LYS 13 HN LYS 13 11.122 9.778 4.079 95 HA LYS 13 HA LYS 13 9.220 11.505 2.847 96 HB2 LYS 13 HB2 LYS 13 10.091 8.708 2.103 97 HB3 LYS 13 HB1 LYS 13 9.122 9.767 1.084 98 HG2 LYS 13 HG2 LYS 13 10.961 11.374 1.005 99 HG3 LYS 13 HG1 LYS 13 11.933 10.308 2.022 100 HD2 LYS 13 HD2 LYS 13 12.558 10.039 -0.306 101 HD3 LYS 13 HD1 LYS 13 11.799 8.563 0.291 102 HE2 LYS 13 HE2 LYS 13 10.993 9.119 -1.942 103 HE3 LYS 13 HE1 LYS 13 9.691 9.221 -0.760 104 HZ1 LYS 13 HZ1 LYS 13 9.396 11.369 -1.194 105 HZ2 LYS 13 HZ2 LYS 13 10.377 11.151 -2.555 106 HZ3 LYS 13 HZ3 LYS 13 11.050 11.719 -1.111 107 H LYS 14 HN LYS 14 8.995 8.290 4.328 108 HA LYS 14 HA LYS 14 6.227 7.959 3.835 109 HB2 LYS 14 HB2 LYS 14 8.121 6.620 5.745 110 HB3 LYS 14 HB1 LYS 14 6.416 6.211 5.676 111 HG2 LYS 14 HG2 LYS 14 6.829 5.834 3.161 112 HG3 LYS 14 HG1 LYS 14 8.536 5.794 3.610 113 HD2 LYS 14 HD2 LYS 14 7.896 3.552 3.686 114 HD3 LYS 14 HD1 LYS 14 7.815 4.062 5.372 115 HE2 LYS 14 HE2 LYS 14 5.482 3.865 3.464 116 HE3 LYS 14 HE1 LYS 14 5.868 2.715 4.740 117 HZ1 LYS 14 HZ1 LYS 14 5.534 4.737 6.271 118 H LYS 15 HN LYS 15 7.878 9.884 6.147 119 HA LYS 15 HA LYS 15 6.187 9.792 8.348 120 HB2 LYS 15 HB2 LYS 15 8.364 11.080 8.124 121 HB3 LYS 15 HB1 LYS 15 7.453 12.318 7.271 122 HG2 LYS 15 HG2 LYS 15 7.727 12.967 9.565 123 HG3 LYS 15 HG1 LYS 15 6.027 12.596 9.270 124 HD2 LYS 15 HD2 LYS 15 6.339 10.381 10.267 125 HD3 LYS 15 HD1 LYS 15 8.042 10.745 10.549 126 HE2 LYS 15 HE2 LYS 15 7.394 12.595 12.021 127 HE3 LYS 15 HE1 LYS 15 5.694 12.211 11.748 128 HZ1 LYS 15 HZ1 LYS 15 7.679 10.383 12.992 129 HZ2 LYS 15 HZ2 LYS 15 6.033 10.063 12.771 130 HZ3 LYS 15 HZ3 LYS 15 6.519 11.286 13.833 131 H ASN 16 HN ASN 16 5.972 11.782 5.427 132 HA ASN 16 HA ASN 16 3.364 12.801 6.175 133 HB2 ASN 16 HB2 ASN 16 3.480 14.039 4.027 134 HB3 ASN 16 HB1 ASN 16 4.867 14.339 5.065 135 HD21 ASN 16 HD21 ASN 16 6.785 14.235 4.135 136 HD22 ASN 16 HD22 ASN 16 7.156 13.412 2.663 137 H GLN 17 HN GLN 17 4.723 10.467 3.888 138 HA GLN 17 HA GLN 17 2.346 9.988 2.431 139 HB2 GLN 17 HB2 GLN 17 4.745 8.208 2.893 140 HB3 GLN 17 HB1 GLN 17 3.463 7.866 1.740 141 HG2 GLN 17 HG2 GLN 17 4.018 9.826 0.463 142 HG3 GLN 17 HG1 GLN 17 5.210 10.314 1.666 143 HE21 GLN 17 HE21 GLN 17 4.867 8.962 -1.282 144 HE22 GLN 17 HE22 GLN 17 6.319 8.028 -1.357 145 H ASP 18 HN ASP 18 3.893 7.847 4.840 146 HA ASP 18 HA ASP 18 1.458 6.375 5.230 147 HB2 ASP 18 HB2 ASP 18 4.016 6.272 6.848 148 HB3 ASP 18 HB1 ASP 18 2.705 5.100 6.908 149 HN1 NH2 19 HN1 NH2 19 3.206 8.894 6.984 150 HN2 NH2 19 HN2 NH2 19 1.983 9.164 8.174 Start of MODEL 9 1 H1 PHE 1 HN PHE 1 28.348 -2.271 3.860 2 HA PHE 1 HA PHE 1 28.397 0.151 3.729 3 HB2 PHE 1 HB2 PHE 1 26.700 0.554 1.908 4 HB3 PHE 1 HB1 PHE 1 27.798 -0.792 1.632 5 HD1 PHE 1 HD1 PHE 1 24.378 -0.067 2.965 6 HD2 PHE 1 HD2 PHE 1 26.958 -2.819 0.992 7 HE1 PHE 1 HE1 PHE 1 22.471 -1.579 2.582 8 HE2 PHE 1 HE2 PHE 1 25.059 -4.329 0.605 9 HZ PHE 1 HZ PHE 1 22.813 -3.713 1.399 10 H GLY 2 HN GLY 2 25.404 -1.204 5.009 11 HA2 GLY 2 HA2 GLY 2 24.069 1.279 5.387 12 HA3 GLY 2 HA1 GLY 2 23.680 -0.238 6.185 13 H GLY 3 HN GLY 3 24.437 2.839 6.819 14 HA2 GLY 3 HA2 GLY 3 26.399 2.484 8.912 15 HA3 GLY 3 HA1 GLY 3 25.541 3.966 8.520 16 H PHE 4 HN PHE 4 23.443 4.307 9.374 17 HA PHE 4 HA PHE 4 22.188 2.493 11.176 18 HB2 PHE 4 HB2 PHE 4 24.270 3.487 12.428 19 HB3 PHE 4 HB1 PHE 4 23.261 4.918 12.582 20 HD1 PHE 4 HD1 PHE 4 22.724 1.240 12.930 21 HD2 PHE 4 HD2 PHE 4 22.303 5.109 14.654 22 HE1 PHE 4 HE1 PHE 4 21.647 0.237 14.902 23 HE2 PHE 4 HE2 PHE 4 21.226 4.113 16.630 24 HZ PHE 4 HZ PHE 4 20.896 1.676 16.756 25 H THR 5 HN THR 5 22.678 5.941 10.472 26 HA THR 5 HA THR 5 19.868 6.542 10.880 27 HB THR 5 HB THR 5 21.545 8.167 11.625 28 HG1 THR 5 HG1 THR 5 20.054 9.584 11.180 29 HG21 THR 5 HG21 THR 5 22.407 8.023 8.772 30 HG22 THR 5 HG22 THR 5 23.379 8.102 10.241 31 HG23 THR 5 HG23 THR 5 22.576 9.551 9.637 32 H GLY 6 HN GLY 6 21.221 4.932 8.477 33 HA2 GLY 6 HA2 GLY 6 20.610 6.360 6.123 34 HA3 GLY 6 HA1 GLY 6 20.791 4.618 6.251 35 H LYS 7 HN LYS 7 18.690 4.150 8.111 36 HA LYS 7 HA LYS 7 16.525 3.774 6.409 37 HB2 LYS 7 HB2 LYS 7 16.787 2.466 8.441 38 HB3 LYS 7 HB1 LYS 7 16.551 3.904 9.430 39 HG2 LYS 7 HG2 LYS 7 14.282 4.100 8.300 40 HG3 LYS 7 HG1 LYS 7 14.548 2.453 7.741 41 HD2 LYS 7 HD2 LYS 7 14.484 1.584 9.911 42 HD3 LYS 7 HD1 LYS 7 14.786 3.162 10.649 43 HE2 LYS 7 HE2 LYS 7 12.263 2.243 9.264 44 HE3 LYS 7 HE1 LYS 7 12.467 2.579 10.984 45 HZ1 LYS 7 HZ1 LYS 7 12.371 4.859 10.534 46 H ARG 8 HN ARG 8 17.285 6.528 8.450 47 HA ARG 8 HA ARG 8 14.880 7.796 8.758 48 HB2 ARG 8 HB2 ARG 8 17.527 9.090 8.073 49 HB3 ARG 8 HB1 ARG 8 16.136 9.923 8.752 50 HG2 ARG 8 HG2 ARG 8 17.331 7.584 10.181 51 HG3 ARG 8 HG1 ARG 8 18.065 9.183 10.309 52 HD2 ARG 8 HD2 ARG 8 15.909 10.083 11.097 53 HD3 ARG 8 HD1 ARG 8 15.216 8.464 11.008 54 HE ARG 8 HE ARG 8 16.880 9.514 13.078 55 HH11 ARG 8 HH11 ARG 8 15.912 6.553 11.459 56 HH12 ARG 8 HH12 ARG 8 16.417 5.536 12.767 57 HH21 ARG 8 HH21 ARG 8 17.538 8.169 14.786 58 HH22 ARG 8 HH22 ARG 8 17.335 6.453 14.657 59 H LYS 9 HN LYS 9 16.750 7.467 5.831 60 HA LYS 9 HA LYS 9 15.607 9.496 4.284 61 HB2 LYS 9 HB2 LYS 9 17.583 8.195 3.576 62 HB3 LYS 9 HB1 LYS 9 16.563 6.783 3.344 63 HG2 LYS 9 HG2 LYS 9 15.298 8.027 1.617 64 HG3 LYS 9 HG1 LYS 9 16.425 9.370 1.806 65 HD2 LYS 9 HD2 LYS 9 18.276 7.884 1.154 66 HD3 LYS 9 HD1 LYS 9 17.125 6.566 0.930 67 HE2 LYS 9 HE2 LYS 9 17.147 9.175 -0.588 68 HE3 LYS 9 HE1 LYS 9 17.727 7.627 -1.197 69 HZ1 LYS 9 HZ1 LYS 9 14.941 8.417 -0.576 70 HZ2 LYS 9 HZ2 LYS 9 15.389 6.798 -0.773 71 HZ3 LYS 9 HZ3 LYS 9 15.575 7.888 -2.052 72 H SER 10 HN SER 10 14.715 6.036 4.257 73 HA SER 10 HA SER 10 12.344 6.416 2.751 74 HB2 SER 10 HB2 SER 10 13.524 4.250 2.860 75 HB3 SER 10 HB1 SER 10 13.092 4.109 4.564 76 HG SER 10 HG SER 10 11.642 2.964 3.210 77 H ASP 11 HN ASP 11 12.946 6.029 6.216 78 HA ASP 11 HA ASP 11 10.242 6.044 7.026 79 HB2 ASP 11 HB2 ASP 11 12.724 6.815 8.585 80 HB3 ASP 11 HB1 ASP 11 11.142 6.489 9.289 81 H ARG 12 HN ARG 12 12.593 8.612 6.489 82 HA ARG 12 HA ARG 12 11.127 10.740 7.621 83 HB2 ARG 12 HB2 ARG 12 13.500 10.942 7.134 84 HB3 ARG 12 HB1 ARG 12 13.199 10.735 5.417 85 HG2 ARG 12 HG2 ARG 12 11.951 13.010 6.900 86 HG3 ARG 12 HG1 ARG 12 13.628 13.100 6.365 87 HD2 ARG 12 HD2 ARG 12 11.221 12.608 4.607 88 HD3 ARG 12 HD1 ARG 12 12.123 14.113 4.729 89 HE ARG 12 HE ARG 12 12.783 11.873 3.131 90 HH11 ARG 12 HH11 ARG 12 14.245 14.406 5.056 91 HH12 ARG 12 HH12 ARG 12 15.762 14.332 4.226 92 HH21 ARG 12 HH21 ARG 12 14.787 11.783 2.035 93 HH22 ARG 12 HH22 ARG 12 16.068 12.848 2.506 94 H LYS 13 HN LYS 13 11.114 9.310 4.384 95 HA LYS 13 HA LYS 13 9.366 11.291 3.274 96 HB2 LYS 13 HB2 LYS 13 10.970 9.928 1.920 97 HB3 LYS 13 HB1 LYS 13 9.963 8.521 2.221 98 HG2 LYS 13 HG2 LYS 13 9.275 9.196 0.124 99 HG3 LYS 13 HG1 LYS 13 8.070 9.938 1.176 100 HD2 LYS 13 HD2 LYS 13 10.504 11.322 0.044 101 HD3 LYS 13 HD1 LYS 13 8.857 11.484 -0.567 102 HE2 LYS 13 HE2 LYS 13 8.193 12.344 1.683 103 HE3 LYS 13 HE1 LYS 13 9.898 12.328 2.131 104 HZ1 LYS 13 HZ1 LYS 13 10.226 13.786 0.093 105 HZ2 LYS 13 HZ2 LYS 13 9.498 14.494 1.445 106 HZ3 LYS 13 HZ3 LYS 13 8.551 14.023 0.125 107 H LYS 14 HN LYS 14 8.939 7.970 4.437 108 HA LYS 14 HA LYS 14 6.229 7.699 3.795 109 HB2 LYS 14 HB2 LYS 14 8.075 6.302 5.666 110 HB3 LYS 14 HB1 LYS 14 6.356 5.983 5.799 111 HG2 LYS 14 HG2 LYS 14 8.047 5.614 3.335 112 HG3 LYS 14 HG1 LYS 14 7.447 4.337 4.392 113 HD2 LYS 14 HD2 LYS 14 5.639 6.243 2.915 114 HD3 LYS 14 HD1 LYS 14 6.152 4.695 2.251 115 HE2 LYS 14 HE2 LYS 14 4.095 4.193 3.189 116 HE3 LYS 14 HE1 LYS 14 5.220 3.709 4.453 117 HZ1 LYS 14 HZ1 LYS 14 4.672 5.864 5.552 118 H LYS 15 HN LYS 15 7.721 8.945 6.765 119 HA LYS 15 HA LYS 15 5.451 9.012 8.360 120 HB2 LYS 15 HB2 LYS 15 6.562 10.799 9.635 121 HB3 LYS 15 HB1 LYS 15 7.652 9.472 9.264 122 HG2 LYS 15 HG2 LYS 15 9.022 11.201 8.762 123 HG3 LYS 15 HG1 LYS 15 8.228 11.025 7.199 124 HD2 LYS 15 HD2 LYS 15 8.299 13.362 7.834 125 HD3 LYS 15 HD1 LYS 15 6.631 12.789 7.828 126 HE2 LYS 15 HE2 LYS 15 6.788 12.467 10.284 127 HE3 LYS 15 HE1 LYS 15 8.401 13.177 10.238 128 HZ1 LYS 15 HZ1 LYS 15 5.872 14.521 9.459 129 HZ2 LYS 15 HZ2 LYS 15 7.412 15.207 9.323 130 HZ3 LYS 15 HZ3 LYS 15 6.785 14.832 10.849 131 H ASN 16 HN ASN 16 6.476 11.244 5.840 132 HA ASN 16 HA ASN 16 4.386 13.157 6.364 133 HB2 ASN 16 HB2 ASN 16 6.536 13.831 5.364 134 HB3 ASN 16 HB1 ASN 16 6.196 12.835 3.957 135 HD21 ASN 16 HD21 ASN 16 3.357 14.321 5.074 136 HD22 ASN 16 HD22 ASN 16 3.344 15.652 3.981 137 H GLN 17 HN GLN 17 5.016 10.773 3.794 138 HA GLN 17 HA GLN 17 2.635 11.170 2.365 139 HB2 GLN 17 HB2 GLN 17 4.576 10.023 1.421 140 HB3 GLN 17 HB1 GLN 17 4.364 8.699 2.556 141 HG2 GLN 17 HG2 GLN 17 2.174 8.218 1.533 142 HG3 GLN 17 HG1 GLN 17 2.470 9.495 0.358 143 HE21 GLN 17 HE21 GLN 17 2.621 6.258 0.853 144 HE22 GLN 17 HE22 GLN 17 3.786 5.833 -0.348 145 H ASP 18 HN ASP 18 3.439 8.476 4.561 146 HA ASP 18 HA ASP 18 0.780 7.490 4.640 147 HB2 ASP 18 HB2 ASP 18 3.119 6.977 6.491 148 HB3 ASP 18 HB1 ASP 18 1.603 6.082 6.527 149 HN1 NH2 19 HN1 NH2 19 2.687 9.427 6.924 150 HN2 NH2 19 HN2 NH2 19 1.339 9.968 7.860 Start of MODEL 10 1 H1 PHE 1 HN PHE 1 25.132 -3.569 12.485 2 HA PHE 1 HA PHE 1 25.038 -2.788 9.644 3 HB2 PHE 1 HB2 PHE 1 22.724 -2.669 11.592 4 HB3 PHE 1 HB1 PHE 1 22.666 -2.343 9.865 5 HD1 PHE 1 HD2 PHE 1 23.363 -5.039 12.326 6 HD2 PHE 1 HD1 PHE 1 22.113 -4.059 8.374 7 HE1 PHE 1 HE2 PHE 1 22.768 -7.392 11.931 8 HE2 PHE 1 HE1 PHE 1 21.511 -6.414 7.978 9 HZ PHE 1 HZ PHE 1 21.841 -8.083 9.759 10 H GLY 2 HN GLY 2 26.866 -1.543 11.183 11 HA2 GLY 2 HA2 GLY 2 25.997 0.695 12.645 12 HA3 GLY 2 HA1 GLY 2 27.591 0.490 11.944 13 H GLY 3 HN GLY 3 27.300 0.611 9.306 14 HA2 GLY 3 HA2 GLY 3 26.558 3.371 8.899 15 HA3 GLY 3 HA1 GLY 3 27.292 2.301 7.714 16 H PHE 4 HN PHE 4 25.900 3.030 6.087 17 HA PHE 4 HA PHE 4 24.020 3.144 4.811 18 HB2 PHE 4 HB2 PHE 4 24.501 0.666 4.935 19 HB3 PHE 4 HB1 PHE 4 23.266 0.559 6.186 20 HD1 PHE 4 HD1 PHE 4 23.553 2.196 2.838 21 HD2 PHE 4 HD2 PHE 4 21.279 -0.299 5.430 22 HE1 PHE 4 HE1 PHE 4 21.822 1.977 1.104 23 HE2 PHE 4 HE2 PHE 4 19.546 -0.523 3.699 24 HZ PHE 4 HZ PHE 4 19.815 0.616 1.534 25 H THR 5 HN THR 5 23.441 4.999 6.329 26 HA THR 5 HA THR 5 21.295 4.525 8.200 27 HB THR 5 HB THR 5 22.898 6.290 8.685 28 HG1 THR 5 HG1 THR 5 21.381 7.550 9.510 29 HG21 THR 5 HG21 THR 5 22.019 8.336 6.888 30 HG22 THR 5 HG22 THR 5 22.580 6.947 5.956 31 HG23 THR 5 HG23 THR 5 23.646 7.705 7.140 32 H GLY 6 HN GLY 6 20.474 3.562 5.731 33 HA2 GLY 6 HA2 GLY 6 18.986 5.383 4.168 34 HA3 GLY 6 HA1 GLY 6 18.733 3.645 4.236 35 H LYS 7 HN LYS 7 18.143 3.440 6.994 36 HA LYS 7 HA LYS 7 15.408 3.712 7.069 37 HB2 LYS 7 HB2 LYS 7 16.533 2.303 8.649 38 HB3 LYS 7 HB1 LYS 7 17.419 3.664 9.319 39 HG2 LYS 7 HG2 LYS 7 15.672 3.000 10.831 40 HG3 LYS 7 HG1 LYS 7 15.311 4.595 10.173 41 HD2 LYS 7 HD2 LYS 7 13.946 3.217 8.403 42 HD3 LYS 7 HD1 LYS 7 13.972 1.976 9.661 43 HE2 LYS 7 HE2 LYS 7 11.979 3.238 9.977 44 HE3 LYS 7 HE1 LYS 7 13.100 3.718 11.251 45 HZ1 LYS 7 HZ1 LYS 7 13.619 5.672 9.714 46 H ARG 8 HN ARG 8 17.840 6.086 8.057 47 HA ARG 8 HA ARG 8 16.194 7.864 9.442 48 HB2 ARG 8 HB2 ARG 8 18.771 7.810 9.174 49 HB3 ARG 8 HB1 ARG 8 18.507 8.760 7.725 50 HG2 ARG 8 HG2 ARG 8 17.653 9.553 10.501 51 HG3 ARG 8 HG1 ARG 8 19.101 10.123 9.677 52 HD2 ARG 8 HD2 ARG 8 17.643 11.075 7.897 53 HD3 ARG 8 HD1 ARG 8 16.237 10.608 8.856 54 HE ARG 8 HE ARG 8 16.571 12.468 10.125 55 HH11 ARG 8 HH11 ARG 8 19.608 11.730 8.529 56 HH12 ARG 8 HH12 ARG 8 20.447 13.072 9.233 57 HH21 ARG 8 HH21 ARG 8 17.692 14.232 11.057 58 HH22 ARG 8 HH22 ARG 8 19.364 14.485 10.675 59 H LYS 9 HN LYS 9 17.221 8.048 6.038 60 HA LYS 9 HA LYS 9 15.420 10.184 5.443 61 HB2 LYS 9 HB2 LYS 9 15.994 9.583 3.003 62 HB3 LYS 9 HB1 LYS 9 17.256 10.231 4.032 63 HG2 LYS 9 HG2 LYS 9 17.006 7.278 3.851 64 HG3 LYS 9 HG1 LYS 9 17.634 8.144 2.449 65 HD2 LYS 9 HD2 LYS 9 18.742 8.292 5.259 66 HD3 LYS 9 HD1 LYS 9 19.448 7.393 3.916 67 HE2 LYS 9 HE2 LYS 9 19.717 9.513 2.682 68 HE3 LYS 9 HE1 LYS 9 19.073 10.383 4.073 69 HZ1 LYS 9 HZ1 LYS 9 21.704 9.702 3.600 70 HZ2 LYS 9 HZ2 LYS 9 21.206 8.698 4.867 71 HZ3 LYS 9 HZ3 LYS 9 21.064 10.378 5.009 72 H SER 10 HN SER 10 15.251 6.693 5.108 73 HA SER 10 HA SER 10 13.032 6.497 3.424 74 HB2 SER 10 HB2 SER 10 13.921 4.700 5.688 75 HB3 SER 10 HB1 SER 10 12.640 4.280 4.549 76 HG SER 10 HG SER 10 15.368 4.286 4.212 77 H ASP 11 HN ASP 11 13.203 6.805 6.946 78 HA ASP 11 HA ASP 11 10.399 6.703 7.367 79 HB2 ASP 11 HB2 ASP 11 12.743 7.505 9.071 80 HB3 ASP 11 HB1 ASP 11 11.099 7.763 9.641 81 H ARG 12 HN ARG 12 12.666 9.334 6.775 82 HA ARG 12 HA ARG 12 11.099 11.524 7.483 83 HB2 ARG 12 HB2 ARG 12 13.108 11.203 5.250 84 HB3 ARG 12 HB1 ARG 12 12.419 12.753 5.716 85 HG2 ARG 12 HG2 ARG 12 13.696 11.080 7.816 86 HG3 ARG 12 HG1 ARG 12 14.730 11.929 6.670 87 HD2 ARG 12 HD2 ARG 12 12.543 13.475 7.943 88 HD3 ARG 12 HD1 ARG 12 13.911 13.021 8.960 89 HE ARG 12 HE ARG 12 14.940 14.113 6.614 90 HH11 ARG 12 HH11 ARG 12 12.961 15.187 9.298 91 HH12 ARG 12 HH12 ARG 12 13.575 16.805 9.261 92 HH21 ARG 12 HH21 ARG 12 15.750 16.246 6.576 93 HH22 ARG 12 HH22 ARG 12 15.155 17.405 7.719 94 H LYS 13 HN LYS 13 11.169 9.724 4.420 95 HA LYS 13 HA LYS 13 9.078 11.350 3.264 96 HB2 LYS 13 HB2 LYS 13 10.845 10.330 1.861 97 HB3 LYS 13 HB1 LYS 13 10.231 8.734 2.267 98 HG2 LYS 13 HG2 LYS 13 8.168 9.176 1.118 99 HG3 LYS 13 HG1 LYS 13 8.632 10.858 0.849 100 HD2 LYS 13 HD2 LYS 13 10.540 10.074 -0.515 101 HD3 LYS 13 HD1 LYS 13 9.982 8.414 -0.303 102 HE2 LYS 13 HE2 LYS 13 7.830 9.058 -1.360 103 HE3 LYS 13 HE1 LYS 13 8.495 10.664 -1.655 104 HZ1 LYS 13 HZ1 LYS 13 8.614 8.701 -3.430 105 HZ2 LYS 13 HZ2 LYS 13 10.080 8.426 -2.631 106 HZ3 LYS 13 HZ3 LYS 13 9.773 9.930 -3.340 107 H LYS 14 HN LYS 14 9.355 8.139 4.700 108 HA LYS 14 HA LYS 14 6.833 7.103 4.210 109 HB2 LYS 14 HB2 LYS 14 8.629 5.790 5.190 110 HB3 LYS 14 HB1 LYS 14 8.624 6.791 6.631 111 HG2 LYS 14 HG2 LYS 14 7.545 4.859 7.300 112 HG3 LYS 14 HG1 LYS 14 6.216 5.959 6.961 113 HD2 LYS 14 HD2 LYS 14 7.229 3.985 4.921 114 HD3 LYS 14 HD1 LYS 14 6.002 3.559 6.112 115 HE2 LYS 14 HE2 LYS 14 5.816 5.673 3.970 116 HE3 LYS 14 HE1 LYS 14 4.900 4.170 4.073 117 HZ1 LYS 14 HZ1 LYS 14 4.614 6.254 6.125 118 H LYS 15 HN LYS 15 7.846 9.385 6.730 119 HA LYS 15 HA LYS 15 5.528 9.377 8.298 120 HB2 LYS 15 HB2 LYS 15 7.902 11.024 8.039 121 HB3 LYS 15 HB1 LYS 15 6.482 12.005 8.376 122 HG2 LYS 15 HG2 LYS 15 7.458 11.474 10.462 123 HG3 LYS 15 HG1 LYS 15 6.010 10.482 10.317 124 HD2 LYS 15 HD2 LYS 15 8.760 9.477 9.613 125 HD3 LYS 15 HD1 LYS 15 8.065 9.321 11.227 126 HE2 LYS 15 HE2 LYS 15 6.214 8.026 10.321 127 HE3 LYS 15 HE1 LYS 15 6.854 8.221 8.692 128 HZ1 LYS 15 HZ1 LYS 15 7.402 6.066 9.698 129 HZ2 LYS 15 HZ2 LYS 15 8.287 6.859 10.899 130 HZ3 LYS 15 HZ3 LYS 15 8.779 6.958 9.284 131 H ASN 16 HN ASN 16 6.358 11.445 5.531 132 HA ASN 16 HA ASN 16 3.903 12.901 5.657 133 HB2 ASN 16 HB2 ASN 16 5.868 12.692 3.369 134 HB3 ASN 16 HB1 ASN 16 4.588 13.891 3.526 135 HD21 ASN 16 HD21 ASN 16 7.797 13.381 3.931 136 HD22 ASN 16 HD22 ASN 16 8.146 14.606 5.100 137 H GLN 17 HN GLN 17 5.062 10.242 3.597 138 HA GLN 17 HA GLN 17 2.896 10.093 1.854 139 HB2 GLN 17 HB2 GLN 17 4.968 8.843 1.498 140 HB3 GLN 17 HB1 GLN 17 4.611 7.831 2.892 141 HG2 GLN 17 HG2 GLN 17 2.631 6.968 1.763 142 HG3 GLN 17 HG1 GLN 17 2.973 7.988 0.372 143 HE21 GLN 17 HE21 GLN 17 5.897 6.909 1.615 144 HE22 GLN 17 HE22 GLN 17 6.113 5.541 0.584 145 H ASP 18 HN ASP 18 3.417 8.092 4.751 146 HA ASP 18 HA ASP 18 0.701 7.122 4.703 147 HB2 ASP 18 HB2 ASP 18 2.726 6.751 6.911 148 HB3 ASP 18 HB1 ASP 18 1.356 5.714 6.516 149 HN1 NH2 19 HN1 NH2 19 2.601 9.031 7.043 150 HN2 NH2 19 HN2 NH2 19 1.239 9.828 7.748 Start of MODEL 11 1 H1 PHE 1 HN PHE 1 13.099 0.982 17.303 2 HA PHE 1 HA PHE 1 11.467 2.408 18.049 3 HB2 PHE 1 HB2 PHE 1 13.362 2.809 20.374 4 HB3 PHE 1 HB1 PHE 1 11.799 3.604 20.246 5 HD1 PHE 1 HD1 PHE 1 12.507 0.085 19.288 6 HD2 PHE 1 HD2 PHE 1 10.764 2.708 22.150 7 HE1 PHE 1 HE1 PHE 1 11.444 -1.833 20.392 8 HE2 PHE 1 HE2 PHE 1 9.696 0.791 23.257 9 HZ PHE 1 HZ PHE 1 10.034 -1.483 22.377 10 H GLY 2 HN GLY 2 14.677 3.796 18.801 11 HA2 GLY 2 HA2 GLY 2 13.892 6.292 17.487 12 HA3 GLY 2 HA1 GLY 2 15.311 6.052 18.497 13 H GLY 3 HN GLY 3 14.833 7.098 15.655 14 HA2 GLY 3 HA2 GLY 3 16.124 5.244 13.902 15 HA3 GLY 3 HA1 GLY 3 15.833 6.945 13.578 16 H PHE 4 HN PHE 4 17.856 7.435 12.734 17 HA PHE 4 HA PHE 4 19.879 8.092 14.573 18 HB2 PHE 4 HB2 PHE 4 19.948 5.402 14.023 19 HB3 PHE 4 HB1 PHE 4 21.095 6.039 12.851 20 HD1 PHE 4 HD1 PHE 4 20.342 7.064 16.352 21 HD2 PHE 4 HD2 PHE 4 23.206 5.516 13.613 22 HE1 PHE 4 HE1 PHE 4 22.059 7.154 18.106 23 HE2 PHE 4 HE2 PHE 4 24.931 5.605 15.365 24 HZ PHE 4 HZ PHE 4 24.358 6.425 17.615 25 H THR 5 HN THR 5 20.149 6.782 11.261 26 HA THR 5 HA THR 5 20.315 9.372 10.041 27 HB THR 5 HB THR 5 22.870 7.774 10.343 28 HG1 THR 5 HG1 THR 5 23.241 9.166 11.871 29 HG21 THR 5 HG21 THR 5 23.760 9.882 9.062 30 HG22 THR 5 HG22 THR 5 22.109 9.953 8.448 31 HG23 THR 5 HG23 THR 5 23.089 8.513 8.171 32 H GLY 6 HN GLY 6 21.349 5.982 9.684 33 HA2 GLY 6 HA2 GLY 6 21.265 5.850 6.894 34 HA3 GLY 6 HA1 GLY 6 21.093 4.478 7.977 35 H LYS 7 HN LYS 7 18.696 5.325 9.261 36 HA LYS 7 HA LYS 7 16.800 4.445 7.293 37 HB2 LYS 7 HB2 LYS 7 15.171 4.602 9.206 38 HB3 LYS 7 HB1 LYS 7 16.546 3.541 9.475 39 HG2 LYS 7 HG2 LYS 7 16.155 4.757 11.479 40 HG3 LYS 7 HG1 LYS 7 17.630 5.395 10.757 41 HD2 LYS 7 HD2 LYS 7 16.319 7.240 11.540 42 HD3 LYS 7 HD1 LYS 7 16.266 7.243 9.780 43 HE2 LYS 7 HE2 LYS 7 14.105 5.680 10.457 44 HE3 LYS 7 HE1 LYS 7 14.119 6.901 11.727 45 HZ1 LYS 7 HZ1 LYS 7 14.415 8.223 9.293 46 H ARG 8 HN ARG 8 18.007 7.365 7.284 47 HA ARG 8 HA ARG 8 15.924 9.174 7.738 48 HB2 ARG 8 HB2 ARG 8 18.367 9.259 6.005 49 HB3 ARG 8 HB1 ARG 8 17.182 10.557 5.924 50 HG2 ARG 8 HG2 ARG 8 17.461 10.939 8.335 51 HG3 ARG 8 HG1 ARG 8 18.692 9.676 8.377 52 HD2 ARG 8 HD2 ARG 8 20.079 10.931 6.842 53 HD3 ARG 8 HD1 ARG 8 18.826 12.155 6.672 54 HE ARG 8 HE ARG 8 19.514 11.940 9.380 55 HH11 ARG 8 HH11 ARG 8 20.914 13.010 6.354 56 HH12 ARG 8 HH12 ARG 8 21.906 14.216 7.100 57 HH21 ARG 8 HH21 ARG 8 20.818 13.540 10.352 58 HH22 ARG 8 HH22 ARG 8 21.854 14.517 9.365 59 H LYS 9 HN LYS 9 16.781 7.401 4.798 60 HA LYS 9 HA LYS 9 14.961 8.628 3.062 61 HB2 LYS 9 HB2 LYS 9 15.871 5.748 2.971 62 HB3 LYS 9 HB1 LYS 9 15.254 6.694 1.626 63 HG2 LYS 9 HG2 LYS 9 17.844 7.144 3.100 64 HG3 LYS 9 HG1 LYS 9 17.648 6.500 1.468 65 HD2 LYS 9 HD2 LYS 9 16.266 8.997 1.694 66 HD3 LYS 9 HD1 LYS 9 17.931 9.190 2.244 67 HE2 LYS 9 HE2 LYS 9 17.089 7.974 -0.385 68 HE3 LYS 9 HE1 LYS 9 17.663 9.628 -0.167 69 HZ1 LYS 9 HZ1 LYS 9 19.162 7.117 -0.107 70 HZ2 LYS 9 HZ2 LYS 9 19.678 8.351 0.931 71 HZ3 LYS 9 HZ3 LYS 9 19.601 8.625 -0.737 72 H SER 10 HN SER 10 14.623 5.738 5.072 73 HA SER 10 HA SER 10 12.065 4.953 4.306 74 HB2 SER 10 HB2 SER 10 13.415 4.654 6.998 75 HB3 SER 10 HB1 SER 10 12.000 3.746 6.466 76 HG SER 10 HG SER 10 13.285 2.459 5.432 77 H ASP 11 HN ASP 11 13.050 7.167 6.901 78 HA ASP 11 HA ASP 11 10.424 7.612 7.873 79 HB2 ASP 11 HB2 ASP 11 12.923 9.276 8.217 80 HB3 ASP 11 HB1 ASP 11 11.428 9.497 9.123 81 H ARG 12 HN ARG 12 12.427 9.318 5.516 82 HA ARG 12 HA ARG 12 10.903 11.630 5.228 83 HB2 ARG 12 HB2 ARG 12 13.112 11.390 4.244 84 HB3 ARG 12 HB1 ARG 12 12.519 10.146 3.157 85 HG2 ARG 12 HG2 ARG 12 11.541 11.638 1.755 86 HG3 ARG 12 HG1 ARG 12 11.163 12.774 3.052 87 HD2 ARG 12 HD2 ARG 12 12.871 13.644 1.509 88 HD3 ARG 12 HD1 ARG 12 13.470 13.480 3.157 89 HE ARG 12 HE ARG 12 14.062 11.167 1.619 90 HH11 ARG 12 HH11 ARG 12 15.087 14.475 2.160 91 HH12 ARG 12 HH12 ARG 12 16.713 14.182 1.638 92 HH21 ARG 12 HH21 ARG 12 16.193 10.794 0.933 93 HH22 ARG 12 HH22 ARG 12 17.342 12.088 0.943 94 H LYS 13 HN LYS 13 10.576 8.513 3.537 95 HA LYS 13 HA LYS 13 8.312 9.397 2.007 96 HB2 LYS 13 HB2 LYS 13 9.765 6.816 2.346 97 HB3 LYS 13 HB1 LYS 13 8.135 6.773 1.684 98 HG2 LYS 13 HG2 LYS 13 8.735 8.057 -0.179 99 HG3 LYS 13 HG1 LYS 13 10.250 8.582 0.560 100 HD2 LYS 13 HD2 LYS 13 9.671 5.703 -0.107 101 HD3 LYS 13 HD1 LYS 13 10.411 6.815 -1.261 102 HE2 LYS 13 HE2 LYS 13 11.498 6.079 1.457 103 HE3 LYS 13 HE1 LYS 13 12.098 5.494 -0.093 104 HZ1 LYS 13 HZ1 LYS 13 12.444 7.973 -0.603 105 HZ2 LYS 13 HZ2 LYS 13 13.535 7.207 0.442 106 HZ3 LYS 13 HZ3 LYS 13 12.316 8.197 1.071 107 H LYS 14 HN LYS 14 8.741 7.531 4.978 108 HA LYS 14 HA LYS 14 6.021 6.782 5.265 109 HB2 LYS 14 HB2 LYS 14 7.741 5.549 6.415 110 HB3 LYS 14 HB1 LYS 14 8.291 6.993 7.245 111 HG2 LYS 14 HG2 LYS 14 7.127 5.800 8.862 112 HG3 LYS 14 HG1 LYS 14 5.990 7.037 8.342 113 HD2 LYS 14 HD2 LYS 14 6.007 4.210 7.292 114 HD3 LYS 14 HD1 LYS 14 5.006 4.749 8.639 115 HE2 LYS 14 HE2 LYS 14 4.884 5.727 5.786 116 HE3 LYS 14 HE1 LYS 14 3.699 4.730 6.616 117 HZ1 LYS 14 HZ1 LYS 14 4.232 7.346 7.769 118 H LYS 15 HN LYS 15 7.937 9.238 6.977 119 HA LYS 15 HA LYS 15 5.922 10.448 8.441 120 HB2 LYS 15 HB2 LYS 15 8.226 10.914 8.905 121 HB3 LYS 15 HB1 LYS 15 8.475 11.561 7.293 122 HG2 LYS 15 HG2 LYS 15 8.388 13.344 8.913 123 HG3 LYS 15 HG1 LYS 15 7.010 13.442 7.818 124 HD2 LYS 15 HD2 LYS 15 5.593 12.377 9.514 125 HD3 LYS 15 HD1 LYS 15 6.973 12.292 10.611 126 HE2 LYS 15 HE2 LYS 15 5.566 14.195 11.158 127 HE3 LYS 15 HE1 LYS 15 7.139 14.738 10.576 128 HZ1 LYS 15 HZ1 LYS 15 6.239 15.413 8.550 129 HZ2 LYS 15 HZ2 LYS 15 5.083 15.912 9.679 130 HZ3 LYS 15 HZ3 LYS 15 4.815 14.521 8.756 131 H ASN 16 HN ASN 16 7.027 11.191 5.162 132 HA ASN 16 HA ASN 16 5.395 13.484 4.802 133 HB2 ASN 16 HB2 ASN 16 7.412 13.055 3.457 134 HB3 ASN 16 HB1 ASN 16 6.628 11.658 2.724 135 HD21 ASN 16 HD21 ASN 16 7.374 14.823 2.289 136 HD22 ASN 16 HD22 ASN 16 6.179 15.243 1.113 137 H GLN 17 HN GLN 17 5.061 10.189 3.479 138 HA GLN 17 HA GLN 17 2.600 10.567 2.217 139 HB2 GLN 17 HB2 GLN 17 4.144 8.635 1.856 140 HB3 GLN 17 HB1 GLN 17 3.614 7.977 3.397 141 HG2 GLN 17 HG2 GLN 17 1.321 7.835 2.542 142 HG3 GLN 17 HG1 GLN 17 1.868 8.471 0.992 143 HE21 GLN 17 HE21 GLN 17 2.108 6.970 -0.499 144 HE22 GLN 17 HE22 GLN 17 2.588 5.331 -0.228 145 H ASP 18 HN ASP 18 3.203 9.058 5.389 146 HA ASP 18 HA ASP 18 0.446 8.819 6.025 147 HB2 ASP 18 HB2 ASP 18 2.743 8.832 7.986 148 HB3 ASP 18 HB1 ASP 18 1.161 8.090 8.194 149 HN1 NH2 19 HN1 NH2 19 2.892 10.852 7.667 150 HN2 NH2 19 HN2 NH2 19 1.805 12.148 8.019 Start of MODEL 12 1 H1 PHE 1 HN PHE 1 21.004 14.118 16.933 2 HA PHE 1 HA PHE 1 19.778 12.324 16.240 3 HB2 PHE 1 HB2 PHE 1 20.593 11.359 14.052 4 HB3 PHE 1 HB1 PHE 1 20.421 13.107 14.088 5 HD1 PHE 1 HD2 PHE 1 23.030 10.489 14.663 6 HD2 PHE 1 HD1 PHE 1 22.106 14.378 13.205 7 HE1 PHE 1 HE2 PHE 1 25.345 10.740 13.873 8 HE2 PHE 1 HE1 PHE 1 24.419 14.630 12.408 9 HZ PHE 1 HZ PHE 1 26.042 12.813 12.744 10 H GLY 2 HN GLY 2 19.451 10.162 16.529 11 HA2 GLY 2 HA2 GLY 2 21.352 8.779 18.144 12 HA3 GLY 2 HA1 GLY 2 19.829 8.136 17.550 13 H GLY 3 HN GLY 3 22.638 7.020 17.707 14 HA2 GLY 3 HA2 GLY 3 23.554 6.720 15.004 15 HA3 GLY 3 HA1 GLY 3 24.131 5.830 16.404 16 H PHE 4 HN PHE 4 21.055 6.062 14.602 17 HA PHE 4 HA PHE 4 21.137 3.403 13.647 18 HB2 PHE 4 HB2 PHE 4 18.837 3.100 15.213 19 HB3 PHE 4 HB1 PHE 4 20.364 2.257 15.414 20 HD1 PHE 4 HD1 PHE 4 19.256 5.747 16.197 21 HD2 PHE 4 HD2 PHE 4 20.870 2.085 17.638 22 HE1 PHE 4 HE1 PHE 4 19.528 6.741 18.428 23 HE2 PHE 4 HE2 PHE 4 21.141 3.082 19.869 24 HZ PHE 4 HZ PHE 4 20.472 5.412 20.263 25 H THR 5 HN THR 5 20.776 5.517 12.188 26 HA THR 5 HA THR 5 17.962 5.387 11.380 27 HB THR 5 HB THR 5 17.890 7.830 10.980 28 HG1 THR 5 HG1 THR 5 20.302 7.924 12.502 29 HG21 THR 5 HG21 THR 5 17.650 8.534 13.324 30 HG22 THR 5 HG22 THR 5 18.487 7.072 13.844 31 HG23 THR 5 HG23 THR 5 16.922 6.953 13.040 32 H GLY 6 HN GLY 6 20.033 4.026 10.162 33 HA2 GLY 6 HA2 GLY 6 21.286 5.429 8.045 34 HA3 GLY 6 HA1 GLY 6 21.063 3.687 8.131 35 H LYS 7 HN LYS 7 18.290 3.538 8.194 36 HA LYS 7 HA LYS 7 17.665 4.186 5.426 37 HB2 LYS 7 HB2 LYS 7 15.591 2.769 5.935 38 HB3 LYS 7 HB1 LYS 7 17.144 1.954 5.926 39 HG2 LYS 7 HG2 LYS 7 15.781 1.172 7.770 40 HG3 LYS 7 HG1 LYS 7 17.199 2.025 8.375 41 HD2 LYS 7 HD2 LYS 7 15.327 2.717 9.680 42 HD3 LYS 7 HD1 LYS 7 15.759 4.061 8.626 43 HE2 LYS 7 HE2 LYS 7 13.958 2.763 7.076 44 HE3 LYS 7 HE1 LYS 7 13.332 2.393 8.682 45 HZ1 LYS 7 HZ1 LYS 7 13.941 5.163 8.369 46 H ARG 8 HN ARG 8 17.692 6.258 7.610 47 HA ARG 8 HA ARG 8 15.132 7.079 8.336 48 HB2 ARG 8 HB2 ARG 8 17.225 8.012 9.269 49 HB3 ARG 8 HB1 ARG 8 17.533 8.822 7.739 50 HG2 ARG 8 HG2 ARG 8 15.234 9.933 8.126 51 HG3 ARG 8 HG1 ARG 8 15.439 9.407 9.796 52 HD2 ARG 8 HD2 ARG 8 17.291 11.190 8.222 53 HD3 ARG 8 HD1 ARG 8 16.228 11.684 9.534 54 HE ARG 8 HE ARG 8 17.935 9.713 10.518 55 HH11 ARG 8 HH11 ARG 8 18.114 12.999 9.325 56 HH12 ARG 8 HH12 ARG 8 19.536 13.381 10.234 57 HH21 ARG 8 HH21 ARG 8 19.812 10.223 11.713 58 HH22 ARG 8 HH22 ARG 8 20.501 11.808 11.590 59 H LYS 9 HN LYS 9 16.959 7.684 5.381 60 HA LYS 9 HA LYS 9 15.612 9.728 4.195 61 HB2 LYS 9 HB2 LYS 9 17.572 8.372 3.309 62 HB3 LYS 9 HB1 LYS 9 16.389 7.232 2.693 63 HG2 LYS 9 HG2 LYS 9 17.053 8.683 0.921 64 HG3 LYS 9 HG1 LYS 9 15.387 9.064 1.361 65 HD2 LYS 9 HD2 LYS 9 16.064 11.018 2.552 66 HD3 LYS 9 HD1 LYS 9 17.769 10.574 2.426 67 HE2 LYS 9 HE2 LYS 9 15.967 11.260 0.103 68 HE3 LYS 9 HE1 LYS 9 17.135 12.355 0.842 69 HZ1 LYS 9 HZ1 LYS 9 18.797 10.457 0.297 70 HZ2 LYS 9 HZ2 LYS 9 18.307 11.512 -0.930 71 HZ3 LYS 9 HZ3 LYS 9 17.618 9.973 -0.817 72 H SER 10 HN SER 10 14.704 6.298 3.814 73 HA SER 10 HA SER 10 12.318 6.800 2.388 74 HB2 SER 10 HB2 SER 10 13.511 4.630 2.345 75 HB3 SER 10 HB1 SER 10 13.033 4.355 4.019 76 HG SER 10 HG SER 10 11.680 3.435 2.230 77 H ASP 11 HN ASP 11 12.858 6.062 5.835 78 HA ASP 11 HA ASP 11 10.135 6.053 6.559 79 HB2 ASP 11 HB2 ASP 11 12.502 6.701 8.326 80 HB3 ASP 11 HB1 ASP 11 10.901 6.202 8.866 81 H ARG 12 HN ARG 12 12.543 8.653 6.563 82 HA ARG 12 HA ARG 12 11.088 10.627 7.862 83 HB2 ARG 12 HB2 ARG 12 13.501 10.773 7.111 84 HB3 ARG 12 HB1 ARG 12 12.896 11.139 5.500 85 HG2 ARG 12 HG2 ARG 12 11.545 12.981 6.897 86 HG3 ARG 12 HG1 ARG 12 12.963 12.815 7.931 87 HD2 ARG 12 HD2 ARG 12 12.895 13.553 5.011 88 HD3 ARG 12 HD1 ARG 12 13.376 14.574 6.362 89 HE ARG 12 HE ARG 12 15.011 12.738 4.949 90 HH11 ARG 12 HH11 ARG 12 14.486 14.056 8.155 91 HH12 ARG 12 HH12 ARG 12 16.111 13.763 8.670 92 HH21 ARG 12 HH21 ARG 12 17.144 12.363 5.631 93 HH22 ARG 12 HH22 ARG 12 17.625 12.810 7.233 94 H LYS 13 HN LYS 13 11.229 9.896 4.385 95 HA LYS 13 HA LYS 13 9.247 11.814 3.660 96 HB2 LYS 13 HB2 LYS 13 10.206 9.377 2.149 97 HB3 LYS 13 HB1 LYS 13 9.243 10.680 1.475 98 HG2 LYS 13 HG2 LYS 13 12.032 10.979 2.571 99 HG3 LYS 13 HG1 LYS 13 11.620 10.816 0.866 100 HD2 LYS 13 HD2 LYS 13 11.817 13.104 1.080 101 HD3 LYS 13 HD1 LYS 13 10.086 12.875 1.324 102 HE2 LYS 13 HE2 LYS 13 10.388 12.987 3.731 103 HE3 LYS 13 HE1 LYS 13 12.131 13.116 3.525 104 HZ1 LYS 13 HZ1 LYS 13 11.339 15.283 3.882 105 HZ2 LYS 13 HZ2 LYS 13 10.066 15.100 2.784 106 HZ3 LYS 13 HZ3 LYS 13 11.659 15.192 2.223 107 H LYS 14 HN LYS 14 9.168 8.414 4.546 108 HA LYS 14 HA LYS 14 6.567 7.819 3.676 109 HB2 LYS 14 HB2 LYS 14 8.152 6.060 4.197 110 HB3 LYS 14 HB1 LYS 14 8.199 6.560 5.882 111 HG2 LYS 14 HG2 LYS 14 6.822 4.580 5.591 112 HG3 LYS 14 HG1 LYS 14 5.856 5.949 6.141 113 HD2 LYS 14 HD2 LYS 14 5.391 6.322 3.615 114 HD3 LYS 14 HD1 LYS 14 5.935 4.654 3.438 115 HE2 LYS 14 HE2 LYS 14 3.539 4.680 3.648 116 HE3 LYS 14 HE1 LYS 14 4.233 3.971 5.106 117 HZ1 LYS 14 HZ1 LYS 14 3.949 6.387 5.994 118 H LYS 15 HN LYS 15 7.691 9.072 6.824 119 HA LYS 15 HA LYS 15 5.381 8.746 8.304 120 HB2 LYS 15 HB2 LYS 15 7.320 11.061 8.383 121 HB3 LYS 15 HB1 LYS 15 6.062 10.792 9.580 122 HG2 LYS 15 HG2 LYS 15 7.132 8.522 9.970 123 HG3 LYS 15 HG1 LYS 15 8.496 9.131 9.032 124 HD2 LYS 15 HD2 LYS 15 7.398 10.259 11.605 125 HD3 LYS 15 HD1 LYS 15 8.964 9.488 11.359 126 HE2 LYS 15 HE2 LYS 15 8.052 12.104 10.161 127 HE3 LYS 15 HE1 LYS 15 9.195 11.909 11.487 128 HZ1 LYS 15 HZ1 LYS 15 9.559 11.385 8.626 129 HZ2 LYS 15 HZ2 LYS 15 10.441 10.458 9.732 130 HZ3 LYS 15 HZ3 LYS 15 10.600 12.143 9.722 131 H ASN 16 HN ASN 16 6.213 11.400 6.126 132 HA ASN 16 HA ASN 16 3.756 12.808 6.540 133 HB2 ASN 16 HB2 ASN 16 5.747 13.095 4.277 134 HB3 ASN 16 HB1 ASN 16 4.491 14.249 4.709 135 HD21 ASN 16 HD21 ASN 16 5.049 15.860 5.995 136 HD22 ASN 16 HD22 ASN 16 6.452 15.909 7.002 137 H GLN 17 HN GLN 17 4.906 10.427 4.214 138 HA GLN 17 HA GLN 17 2.585 10.685 2.511 139 HB2 GLN 17 HB2 GLN 17 5.125 9.855 2.061 140 HB3 GLN 17 HB1 GLN 17 4.328 8.303 2.259 141 HG2 GLN 17 HG2 GLN 17 3.634 10.446 0.263 142 HG3 GLN 17 HG1 GLN 17 4.405 8.899 -0.068 143 HE21 GLN 17 HE21 GLN 17 3.133 7.294 -0.696 144 HE22 GLN 17 HE22 GLN 17 1.419 7.227 -0.495 145 H ASP 18 HN ASP 18 1.820 10.094 5.159 146 HA ASP 18 HA ASP 18 0.142 7.822 4.739 147 HB2 ASP 18 HB2 ASP 18 2.397 7.615 6.733 148 HB3 ASP 18 HB1 ASP 18 0.911 6.693 6.924 149 HN1 NH2 19 HN1 NH2 19 1.529 9.622 7.493 150 HN2 NH2 19 HN2 NH2 19 0.012 10.158 8.122 Start of MODEL 13 1 H1 PHE 1 HN PHE 1 30.739 9.309 13.813 2 HA PHE 1 HA PHE 1 30.046 10.958 15.450 3 HB2 PHE 1 HB2 PHE 1 30.427 13.326 15.035 4 HB3 PHE 1 HB1 PHE 1 31.952 12.455 14.965 5 HD1 PHE 1 HD2 PHE 1 29.292 13.943 12.843 6 HD2 PHE 1 HD1 PHE 1 33.328 12.606 13.083 7 HE1 PHE 1 HE2 PHE 1 29.745 14.926 10.636 8 HE2 PHE 1 HE1 PHE 1 33.789 13.595 10.877 9 HZ PHE 1 HZ PHE 1 31.994 14.752 9.648 10 H GLY 2 HN GLY 2 29.792 11.230 11.928 11 HA2 GLY 2 HA2 GLY 2 27.066 12.223 12.078 12 HA3 GLY 2 HA1 GLY 2 27.991 11.919 10.616 13 H GLY 3 HN GLY 3 26.875 9.930 13.372 14 HA2 GLY 3 HA2 GLY 3 26.510 7.596 11.828 15 HA3 GLY 3 HA1 GLY 3 25.851 7.878 13.432 16 H PHE 4 HN PHE 4 23.714 8.156 13.640 17 HA PHE 4 HA PHE 4 21.518 8.438 13.152 18 HB2 PHE 4 HB2 PHE 4 22.842 10.095 11.141 19 HB3 PHE 4 HB1 PHE 4 21.284 9.477 10.600 20 HD1 PHE 4 HD1 PHE 4 22.367 10.496 14.019 21 HD2 PHE 4 HD2 PHE 4 19.863 11.301 10.672 22 HE1 PHE 4 HE1 PHE 4 21.213 12.248 15.307 23 HE2 PHE 4 HE2 PHE 4 18.709 13.055 11.952 24 HZ PHE 4 HZ PHE 4 19.382 13.530 14.272 25 H THR 5 HN THR 5 19.964 7.127 12.422 26 HA THR 5 HA THR 5 20.636 4.706 11.180 27 HB THR 5 HB THR 5 17.905 5.965 11.520 28 HG1 THR 5 HG1 THR 5 19.311 4.077 13.135 29 HG21 THR 5 HG21 THR 5 17.394 4.267 10.074 30 HG22 THR 5 HG22 THR 5 17.369 3.367 11.589 31 HG23 THR 5 HG23 THR 5 18.788 3.294 10.546 32 H GLY 6 HN GLY 6 20.621 4.005 9.133 33 HA2 GLY 6 HA2 GLY 6 20.610 5.822 6.970 34 HA3 GLY 6 HA1 GLY 6 20.601 4.069 6.837 35 H LYS 7 HN LYS 7 18.170 3.543 8.169 36 HA LYS 7 HA LYS 7 16.323 3.836 6.072 37 HB2 LYS 7 HB2 LYS 7 16.268 2.031 7.802 38 HB3 LYS 7 HB1 LYS 7 15.680 3.217 8.960 39 HG2 LYS 7 HG2 LYS 7 13.812 3.615 7.185 40 HG3 LYS 7 HG1 LYS 7 14.297 2.025 6.598 41 HD2 LYS 7 HD2 LYS 7 12.442 1.844 8.168 42 HD3 LYS 7 HD1 LYS 7 13.895 1.087 8.822 43 HE2 LYS 7 HE2 LYS 7 12.610 2.484 10.458 44 HE3 LYS 7 HE1 LYS 7 14.303 2.929 10.272 45 HZ1 LYS 7 HZ1 LYS 7 13.610 4.987 9.597 46 H ARG 8 HN ARG 8 17.130 5.996 8.649 47 HA ARG 8 HA ARG 8 14.898 7.396 9.281 48 HB2 ARG 8 HB2 ARG 8 17.104 7.998 10.129 49 HB3 ARG 8 HB1 ARG 8 17.595 8.546 8.533 50 HG2 ARG 8 HG2 ARG 8 15.651 10.207 8.728 51 HG3 ARG 8 HG1 ARG 8 15.670 9.811 10.443 52 HD2 ARG 8 HD2 ARG 8 17.009 11.797 10.006 53 HD3 ARG 8 HD1 ARG 8 18.013 10.470 10.583 54 HE ARG 8 HE ARG 8 19.214 10.704 8.675 55 HH11 ARG 8 HH11 ARG 8 15.946 11.765 7.936 56 HH12 ARG 8 HH12 ARG 8 16.304 12.097 6.279 57 HH21 ARG 8 HH21 ARG 8 19.662 11.165 6.487 58 HH22 ARG 8 HH22 ARG 8 18.402 11.765 5.460 59 H LYS 9 HN LYS 9 16.719 7.600 6.281 60 HA LYS 9 HA LYS 9 15.390 9.770 5.091 61 HB2 LYS 9 HB2 LYS 9 16.640 7.359 3.749 62 HB3 LYS 9 HB1 LYS 9 16.236 8.873 2.955 63 HG2 LYS 9 HG2 LYS 9 17.881 10.052 4.251 64 HG3 LYS 9 HG1 LYS 9 18.218 8.609 5.205 65 HD2 LYS 9 HD2 LYS 9 19.936 8.955 3.505 66 HD3 LYS 9 HD1 LYS 9 19.036 7.471 3.197 67 HE2 LYS 9 HE2 LYS 9 19.380 8.661 1.121 68 HE3 LYS 9 HE1 LYS 9 17.669 8.678 1.535 69 HZ1 LYS 9 HZ1 LYS 9 18.912 10.845 0.775 70 HZ2 LYS 9 HZ2 LYS 9 19.321 10.933 2.415 71 HZ3 LYS 9 HZ3 LYS 9 17.697 10.903 1.951 72 H SER 10 HN SER 10 14.827 6.283 4.741 73 HA SER 10 HA SER 10 12.546 6.516 3.085 74 HB2 SER 10 HB2 SER 10 13.369 4.188 4.834 75 HB3 SER 10 HB1 SER 10 12.242 4.128 3.480 76 HG SER 10 HG SER 10 14.960 4.068 3.476 77 H ASP 11 HN ASP 11 12.900 6.086 6.599 78 HA ASP 11 HA ASP 11 10.177 5.666 7.143 79 HB2 ASP 11 HB2 ASP 11 12.456 6.616 8.854 80 HB3 ASP 11 HB1 ASP 11 10.821 6.486 9.492 81 H ARG 12 HN ARG 12 12.091 8.679 7.283 82 HA ARG 12 HA ARG 12 9.926 10.275 8.136 83 HB2 ARG 12 HB2 ARG 12 12.661 10.742 7.432 84 HB3 ARG 12 HB1 ARG 12 11.645 11.943 6.638 85 HG2 ARG 12 HG2 ARG 12 10.539 12.138 8.997 86 HG3 ARG 12 HG1 ARG 12 12.058 11.435 9.545 87 HD2 ARG 12 HD2 ARG 12 11.980 13.838 7.749 88 HD3 ARG 12 HD1 ARG 12 11.851 13.986 9.499 89 HE ARG 12 HE ARG 12 14.121 12.451 8.877 90 HH11 ARG 12 HH11 ARG 12 12.932 15.729 8.579 91 HH12 ARG 12 HH12 ARG 12 14.500 16.449 8.727 92 HH21 ARG 12 HH21 ARG 12 16.198 13.412 9.100 93 HH22 ARG 12 HH22 ARG 12 16.353 15.133 9.024 94 H LYS 13 HN LYS 13 11.050 9.437 4.887 95 HA LYS 13 HA LYS 13 9.344 11.245 3.521 96 HB2 LYS 13 HB2 LYS 13 10.744 8.720 2.665 97 HB3 LYS 13 HB1 LYS 13 9.696 9.609 1.571 98 HG2 LYS 13 HG2 LYS 13 11.112 11.590 1.820 99 HG3 LYS 13 HG1 LYS 13 12.167 10.692 2.914 100 HD2 LYS 13 HD2 LYS 13 12.758 9.147 1.152 101 HD3 LYS 13 HD1 LYS 13 11.592 9.893 0.057 102 HE2 LYS 13 HE2 LYS 13 12.868 11.966 0.086 103 HE3 LYS 13 HE1 LYS 13 14.010 11.267 1.231 104 HZ1 LYS 13 HZ1 LYS 13 14.413 9.518 -0.538 105 HZ2 LYS 13 HZ2 LYS 13 15.019 11.064 -0.853 106 HZ3 LYS 13 HZ3 LYS 13 13.598 10.544 -1.609 107 H LYS 14 HN LYS 14 8.893 7.973 4.725 108 HA LYS 14 HA LYS 14 6.407 7.550 3.382 109 HB2 LYS 14 HB2 LYS 14 7.620 5.599 3.947 110 HB3 LYS 14 HB1 LYS 14 7.798 6.099 5.623 111 HG2 LYS 14 HG2 LYS 14 6.160 4.258 5.259 112 HG3 LYS 14 HG1 LYS 14 5.493 5.673 6.076 113 HD2 LYS 14 HD2 LYS 14 4.660 6.446 3.834 114 HD3 LYS 14 HD1 LYS 14 5.147 4.880 3.187 115 HE2 LYS 14 HE2 LYS 14 3.414 3.798 4.153 116 HE3 LYS 14 HE1 LYS 14 3.477 4.789 5.613 117 HZ1 LYS 14 HZ1 LYS 14 2.087 5.469 3.117 118 H LYS 15 HN LYS 15 7.166 8.261 6.815 119 HA LYS 15 HA LYS 15 4.528 8.334 7.716 120 HB2 LYS 15 HB2 LYS 15 5.325 9.674 9.610 121 HB3 LYS 15 HB1 LYS 15 6.405 8.329 9.279 122 HG2 LYS 15 HG2 LYS 15 8.072 9.719 8.431 123 HG3 LYS 15 HG1 LYS 15 6.958 11.060 8.180 124 HD2 LYS 15 HD2 LYS 15 8.421 11.468 10.094 125 HD3 LYS 15 HD1 LYS 15 6.735 11.344 10.594 126 HE2 LYS 15 HE2 LYS 15 7.142 8.998 11.254 127 HE3 LYS 15 HE1 LYS 15 8.842 9.196 10.827 128 HZ1 LYS 15 HZ1 LYS 15 7.537 10.981 12.789 129 HZ2 LYS 15 HZ2 LYS 15 9.185 10.669 12.577 130 HZ3 LYS 15 HZ3 LYS 15 8.182 9.490 13.257 131 H ASN 16 HN ASN 16 6.455 10.841 6.173 132 HA ASN 16 HA ASN 16 4.601 12.958 6.575 133 HB2 ASN 16 HB2 ASN 16 7.015 13.287 6.049 134 HB3 ASN 16 HB1 ASN 16 6.717 12.681 4.424 135 HD21 ASN 16 HD21 ASN 16 7.163 15.395 6.137 136 HD22 ASN 16 HD22 ASN 16 6.294 16.525 5.162 137 H GLN 17 HN GLN 17 5.114 10.606 3.992 138 HA GLN 17 HA GLN 17 3.343 11.710 2.111 139 HB2 GLN 17 HB2 GLN 17 5.042 9.472 2.291 140 HB3 GLN 17 HB1 GLN 17 3.449 8.845 1.889 141 HG2 GLN 17 HG2 GLN 17 3.326 10.197 -0.065 142 HG3 GLN 17 HG1 GLN 17 4.776 11.089 0.394 143 HE21 GLN 17 HE21 GLN 17 3.652 8.781 -1.623 144 HE22 GLN 17 HE22 GLN 17 5.112 7.909 -1.917 145 H ASP 18 HN ASP 18 2.709 8.630 3.822 146 HA ASP 18 HA ASP 18 -0.135 9.126 3.572 147 HB2 ASP 18 HB2 ASP 18 -0.385 6.849 4.597 148 HB3 ASP 18 HB1 ASP 18 0.518 6.887 3.090 149 HN1 NH2 19 HN1 NH2 19 2.262 9.064 6.142 150 HN2 NH2 19 HN2 NH2 19 1.192 9.587 7.394 Start of MODEL 14 1 H1 PHE 1 HN PHE 1 27.632 0.151 4.163 2 HA PHE 1 HA PHE 1 29.771 1.423 5.683 3 HB2 PHE 1 HB2 PHE 1 28.101 2.749 4.331 4 HB3 PHE 1 HB1 PHE 1 26.872 2.265 5.493 5 HD1 PHE 1 HD1 PHE 1 30.345 3.639 5.636 6 HD2 PHE 1 HD2 PHE 1 26.327 3.887 7.021 7 HE1 PHE 1 HE1 PHE 1 30.959 5.544 7.063 8 HE2 PHE 1 HE2 PHE 1 26.935 5.797 8.451 9 HZ PHE 1 HZ PHE 1 29.255 6.626 8.473 10 H GLY 2 HN GLY 2 29.815 1.590 7.936 11 HA2 GLY 2 HA2 GLY 2 28.940 -0.554 9.460 12 HA3 GLY 2 HA1 GLY 2 29.397 1.008 10.121 13 H GLY 3 HN GLY 3 27.508 2.735 9.545 14 HA2 GLY 3 HA2 GLY 3 25.197 1.716 10.978 15 HA3 GLY 3 HA1 GLY 3 25.483 3.387 10.510 16 H PHE 4 HN PHE 4 23.580 3.874 9.496 17 HA PHE 4 HA PHE 4 23.201 2.960 6.835 18 HB2 PHE 4 HB2 PHE 4 22.082 1.230 8.657 19 HB3 PHE 4 HB1 PHE 4 20.731 2.295 8.286 20 HD1 PHE 4 HD1 PHE 4 23.236 0.027 6.790 21 HD2 PHE 4 HD2 PHE 4 19.565 2.112 6.249 22 HE1 PHE 4 HE1 PHE 4 22.841 -1.219 4.709 23 HE2 PHE 4 HE2 PHE 4 19.160 0.862 4.165 24 HZ PHE 4 HZ PHE 4 20.802 -0.805 3.394 25 H THR 5 HN THR 5 22.372 4.629 5.757 26 HA THR 5 HA THR 5 20.924 6.704 7.263 27 HB THR 5 HB THR 5 22.162 7.077 4.532 28 HG1 THR 5 HG1 THR 5 23.350 7.259 7.112 29 HG21 THR 5 HG21 THR 5 21.587 9.242 4.753 30 HG22 THR 5 HG22 THR 5 22.116 9.302 6.435 31 HG23 THR 5 HG23 THR 5 20.509 8.696 6.037 32 H GLY 6 HN GLY 6 20.565 4.395 4.691 33 HA2 GLY 6 HA2 GLY 6 18.602 5.458 3.081 34 HA3 GLY 6 HA1 GLY 6 18.715 3.756 3.493 35 H LYS 7 HN LYS 7 18.134 3.863 6.228 36 HA LYS 7 HA LYS 7 15.324 3.891 6.201 37 HB2 LYS 7 HB2 LYS 7 16.570 2.488 7.761 38 HB3 LYS 7 HB1 LYS 7 17.230 3.914 8.551 39 HG2 LYS 7 HG2 LYS 7 15.447 2.993 9.886 40 HG3 LYS 7 HG1 LYS 7 14.959 4.561 9.242 41 HD2 LYS 7 HD2 LYS 7 13.957 3.083 7.310 42 HD3 LYS 7 HD1 LYS 7 13.984 1.829 8.552 43 HE2 LYS 7 HE2 LYS 7 11.833 2.952 8.524 44 HE3 LYS 7 HE1 LYS 7 12.678 3.288 10.036 45 HZ1 LYS 7 HZ1 LYS 7 13.368 5.375 8.450 46 H ARG 8 HN ARG 8 17.674 6.320 7.131 47 HA ARG 8 HA ARG 8 16.010 8.048 8.573 48 HB2 ARG 8 HB2 ARG 8 18.334 8.463 8.663 49 HB3 ARG 8 HB1 ARG 8 18.479 8.507 6.912 50 HG2 ARG 8 HG2 ARG 8 17.091 10.598 6.947 51 HG3 ARG 8 HG1 ARG 8 17.250 10.581 8.706 52 HD2 ARG 8 HD2 ARG 8 19.641 10.754 8.545 53 HD3 ARG 8 HD1 ARG 8 19.578 10.564 6.794 54 HE ARG 8 HE ARG 8 18.042 12.797 7.519 55 HH11 ARG 8 HH11 ARG 8 21.387 11.779 7.399 56 HH12 ARG 8 HH12 ARG 8 21.997 13.384 7.193 57 HH21 ARG 8 HH21 ARG 8 18.851 14.916 7.236 58 HH22 ARG 8 HH22 ARG 8 20.559 15.166 7.101 59 H LYS 9 HN LYS 9 16.804 8.079 5.092 60 HA LYS 9 HA LYS 9 14.995 10.237 4.549 61 HB2 LYS 9 HB2 LYS 9 17.098 9.424 3.181 62 HB3 LYS 9 HB1 LYS 9 15.920 8.387 2.381 63 HG2 LYS 9 HG2 LYS 9 14.656 10.807 2.337 64 HG3 LYS 9 HG1 LYS 9 16.345 11.275 2.166 65 HD2 LYS 9 HD2 LYS 9 15.043 9.168 0.450 66 HD3 LYS 9 HD1 LYS 9 15.067 10.877 0.021 67 HE2 LYS 9 HE2 LYS 9 16.865 9.861 -1.131 68 HE3 LYS 9 HE1 LYS 9 17.575 10.778 0.196 69 HZ1 LYS 9 HZ1 LYS 9 18.338 8.356 -0.297 70 HZ2 LYS 9 HZ2 LYS 9 16.965 7.931 0.596 71 HZ3 LYS 9 HZ3 LYS 9 18.174 8.882 1.303 72 H SER 10 HN SER 10 14.849 6.720 4.273 73 HA SER 10 HA SER 10 12.510 6.381 2.828 74 HB2 SER 10 HB2 SER 10 13.880 4.481 3.411 75 HB3 SER 10 HB1 SER 10 13.610 4.751 5.131 76 HG SER 10 HG SER 10 12.165 3.299 3.444 77 H ASP 11 HN ASP 11 12.873 6.696 6.346 78 HA ASP 11 HA ASP 11 10.081 6.715 6.891 79 HB2 ASP 11 HB2 ASP 11 12.525 7.353 8.515 80 HB3 ASP 11 HB1 ASP 11 10.907 7.587 9.165 81 H ARG 12 HN ARG 12 12.483 9.262 6.374 82 HA ARG 12 HA ARG 12 11.045 11.468 7.255 83 HB2 ARG 12 HB2 ARG 12 13.390 11.562 6.482 84 HB3 ARG 12 HB1 ARG 12 12.843 11.306 4.832 85 HG2 ARG 12 HG2 ARG 12 13.322 13.623 5.116 86 HG3 ARG 12 HG1 ARG 12 11.577 13.434 4.968 87 HD2 ARG 12 HD2 ARG 12 12.999 13.636 7.615 88 HD3 ARG 12 HD1 ARG 12 12.376 15.036 6.746 89 HE ARG 12 HE ARG 12 10.273 13.236 7.000 90 HH11 ARG 12 HH11 ARG 12 12.333 15.137 9.085 91 HH12 ARG 12 HH12 ARG 12 11.139 15.301 10.327 92 HH21 ARG 12 HH21 ARG 12 8.692 13.449 8.646 93 HH22 ARG 12 HH22 ARG 12 9.073 14.343 10.079 94 H LYS 13 HN LYS 13 10.986 9.873 4.086 95 HA LYS 13 HA LYS 13 8.893 11.584 3.083 96 HB2 LYS 13 HB2 LYS 13 10.415 9.243 1.987 97 HB3 LYS 13 HB1 LYS 13 8.979 9.840 1.163 98 HG2 LYS 13 HG2 LYS 13 11.243 11.665 1.886 99 HG3 LYS 13 HG1 LYS 13 11.249 10.716 0.398 100 HD2 LYS 13 HD2 LYS 13 9.287 11.779 -0.396 101 HD3 LYS 13 HD1 LYS 13 8.966 12.517 1.173 102 HE2 LYS 13 HE2 LYS 13 11.357 13.135 -0.555 103 HE3 LYS 13 HE1 LYS 13 9.878 14.093 -0.516 104 HZ1 LYS 13 HZ1 LYS 13 11.755 13.636 1.742 105 HZ2 LYS 13 HZ2 LYS 13 10.274 14.443 1.882 106 HZ3 LYS 13 HZ3 LYS 13 11.500 15.089 0.913 107 H LYS 14 HN LYS 14 9.160 8.218 4.169 108 HA LYS 14 HA LYS 14 6.538 7.451 3.516 109 HB2 LYS 14 HB2 LYS 14 8.328 5.840 4.024 110 HB3 LYS 14 HB1 LYS 14 8.309 6.359 5.705 111 HG2 LYS 14 HG2 LYS 14 7.081 4.321 5.526 112 HG3 LYS 14 HG1 LYS 14 5.939 5.630 5.842 113 HD2 LYS 14 HD2 LYS 14 5.512 5.753 3.387 114 HD3 LYS 14 HD1 LYS 14 6.516 4.316 3.190 115 HE2 LYS 14 HE2 LYS 14 4.582 3.209 3.408 116 HE3 LYS 14 HE1 LYS 14 4.808 3.500 5.134 117 HZ1 LYS 14 HZ1 LYS 14 2.863 4.737 3.388 118 H LYS 15 HN LYS 15 7.886 8.502 6.647 119 HA LYS 15 HA LYS 15 5.526 8.395 8.125 120 HB2 LYS 15 HB2 LYS 15 7.616 8.705 9.264 121 HB3 LYS 15 HB1 LYS 15 7.940 10.197 8.393 122 HG2 LYS 15 HG2 LYS 15 6.162 11.320 9.557 123 HG3 LYS 15 HG1 LYS 15 5.683 9.815 10.348 124 HD2 LYS 15 HD2 LYS 15 7.890 9.730 11.446 125 HD3 LYS 15 HD1 LYS 15 8.305 11.271 10.691 126 HE2 LYS 15 HE2 LYS 15 6.338 12.284 11.825 127 HE3 LYS 15 HE1 LYS 15 6.090 10.757 12.670 128 HZ1 LYS 15 HZ1 LYS 15 8.778 11.703 12.920 129 HZ2 LYS 15 HZ2 LYS 15 7.677 11.254 14.123 130 HZ3 LYS 15 HZ3 LYS 15 7.658 12.829 13.507 131 H ASN 16 HN ASN 16 6.741 10.860 5.934 132 HA ASN 16 HA ASN 16 4.798 12.833 6.587 133 HB2 ASN 16 HB2 ASN 16 6.954 13.365 5.479 134 HB3 ASN 16 HB1 ASN 16 6.406 12.509 4.040 135 HD21 ASN 16 HD21 ASN 16 5.728 13.810 2.503 136 HD22 ASN 16 HD22 ASN 16 4.937 15.330 2.725 137 H GLN 17 HN GLN 17 5.005 10.294 4.114 138 HA GLN 17 HA GLN 17 2.554 11.053 2.844 139 HB2 GLN 17 HB2 GLN 17 4.673 9.587 2.034 140 HB3 GLN 17 HB1 GLN 17 3.558 8.299 2.463 141 HG2 GLN 17 HG2 GLN 17 1.896 9.174 0.945 142 HG3 GLN 17 HG1 GLN 17 2.928 10.553 0.575 143 HE21 GLN 17 HE21 GLN 17 1.887 7.707 -0.597 144 HE22 GLN 17 HE22 GLN 17 3.214 7.292 -1.621 145 H ASP 18 HN ASP 18 3.420 8.119 4.723 146 HA ASP 18 HA ASP 18 0.573 7.914 5.441 147 HB2 ASP 18 HB2 ASP 18 0.862 5.507 5.660 148 HB3 ASP 18 HB1 ASP 18 1.335 6.044 4.055 149 HN1 NH2 19 HN1 NH2 19 2.292 9.566 6.899 150 HN2 NH2 19 HN2 NH2 19 2.469 8.902 8.481 Start of MODEL 15 1 H1 PHE 1 HN PHE 1 21.269 -0.417 15.036 2 HA PHE 1 HA PHE 1 19.962 -0.682 13.189 3 HB2 PHE 1 HB2 PHE 1 18.511 -2.450 15.163 4 HB3 PHE 1 HB1 PHE 1 18.158 -2.427 13.439 5 HD1 PHE 1 HD1 PHE 1 21.217 -1.991 12.748 6 HD2 PHE 1 HD2 PHE 1 19.059 -4.810 15.099 7 HE1 PHE 1 HE1 PHE 1 22.992 -3.652 12.379 8 HE2 PHE 1 HE2 PHE 1 20.833 -6.475 14.732 9 HZ PHE 1 HZ PHE 1 22.801 -5.898 13.370 10 H GLY 2 HN GLY 2 17.950 -0.075 16.074 11 HA2 GLY 2 HA2 GLY 2 15.685 0.913 14.726 12 HA3 GLY 2 HA1 GLY 2 16.128 1.297 16.382 13 H GLY 3 HN GLY 3 18.404 2.689 16.197 14 HA2 GLY 3 HA2 GLY 3 17.532 5.189 15.012 15 HA3 GLY 3 HA1 GLY 3 18.951 4.947 16.022 16 H PHE 4 HN PHE 4 20.900 4.810 15.073 17 HA PHE 4 HA PHE 4 22.524 4.514 13.502 18 HB2 PHE 4 HB2 PHE 4 20.959 2.644 12.689 19 HB3 PHE 4 HB1 PHE 4 20.456 3.783 11.446 20 HD1 PHE 4 HD2 PHE 4 23.753 2.812 12.919 21 HD2 PHE 4 HD1 PHE 4 21.378 3.276 9.417 22 HE1 PHE 4 HE2 PHE 4 25.666 2.121 11.535 23 HE2 PHE 4 HE1 PHE 4 23.287 2.582 8.027 24 HZ PHE 4 HZ PHE 4 25.433 2.004 9.086 25 H THR 5 HN THR 5 19.659 6.369 12.668 26 HA THR 5 HA THR 5 19.569 8.560 11.971 27 HB THR 5 HB THR 5 22.405 8.301 10.947 28 HG1 THR 5 HG1 THR 5 21.480 9.482 13.376 29 HG21 THR 5 HG21 THR 5 20.492 10.596 11.272 30 HG22 THR 5 HG22 THR 5 21.418 10.122 9.846 31 HG23 THR 5 HG23 THR 5 22.236 10.851 11.229 32 H GLY 6 HN GLY 6 20.848 5.970 9.982 33 HA2 GLY 6 HA2 GLY 6 20.460 6.988 7.427 34 HA3 GLY 6 HA1 GLY 6 20.333 5.291 7.859 35 H LYS 7 HN LYS 7 18.066 5.964 9.747 36 HA LYS 7 HA LYS 7 15.909 5.270 8.190 37 HB2 LYS 7 HB2 LYS 7 15.921 5.208 10.655 38 HB3 LYS 7 HB1 LYS 7 15.845 6.966 10.692 39 HG2 LYS 7 HG2 LYS 7 13.699 6.584 9.229 40 HG3 LYS 7 HG1 LYS 7 13.741 4.989 9.979 41 HD2 LYS 7 HD2 LYS 7 13.542 5.899 12.149 42 HD3 LYS 7 HD1 LYS 7 13.889 7.533 11.576 43 HE2 LYS 7 HE2 LYS 7 11.429 5.886 10.996 44 HE3 LYS 7 HE1 LYS 7 11.523 7.327 12.009 45 HZ1 LYS 7 HZ1 LYS 7 11.060 7.317 9.272 46 H ARG 8 HN ARG 8 17.232 8.467 8.719 47 HA ARG 8 HA ARG 8 15.313 10.229 8.175 48 HB2 ARG 8 HB2 ARG 8 17.724 10.774 8.351 49 HB3 ARG 8 HB1 ARG 8 17.967 10.181 6.716 50 HG2 ARG 8 HG2 ARG 8 15.978 12.348 7.185 51 HG3 ARG 8 HG1 ARG 8 17.697 12.736 7.207 52 HD2 ARG 8 HD2 ARG 8 17.941 11.777 4.967 53 HD3 ARG 8 HD1 ARG 8 16.222 11.391 4.944 54 HE ARG 8 HE ARG 8 16.400 14.102 5.449 55 HH11 ARG 8 HH11 ARG 8 17.359 11.944 2.860 56 HH12 ARG 8 HH12 ARG 8 17.168 13.145 1.628 57 HH21 ARG 8 HH21 ARG 8 16.150 15.673 3.822 58 HH22 ARG 8 HH22 ARG 8 16.481 15.261 2.171 59 H LYS 9 HN LYS 9 16.535 7.851 5.919 60 HA LYS 9 HA LYS 9 15.271 8.901 3.589 61 HB2 LYS 9 HB2 LYS 9 17.154 7.385 3.384 62 HB3 LYS 9 HB1 LYS 9 16.257 6.111 4.200 63 HG2 LYS 9 HG2 LYS 9 16.362 5.800 1.764 64 HG3 LYS 9 HG1 LYS 9 14.710 5.956 2.361 65 HD2 LYS 9 HD2 LYS 9 14.740 8.345 1.701 66 HD3 LYS 9 HD1 LYS 9 16.350 8.107 1.021 67 HE2 LYS 9 HE2 LYS 9 14.655 8.008 -0.723 68 HE3 LYS 9 HE1 LYS 9 15.448 6.446 -0.533 69 HZ1 LYS 9 HZ1 LYS 9 12.875 7.085 0.792 70 HZ2 LYS 9 HZ2 LYS 9 13.575 5.563 0.551 71 HZ3 LYS 9 HZ3 LYS 9 12.950 6.424 -0.763 72 H SER 10 HN SER 10 14.401 6.165 5.710 73 HA SER 10 HA SER 10 11.942 5.627 4.428 74 HB2 SER 10 HB2 SER 10 11.411 4.311 6.486 75 HB3 SER 10 HB1 SER 10 12.971 3.910 5.771 76 HG SER 10 HG SER 10 12.417 4.834 8.236 77 H ASP 11 HN ASP 11 12.808 7.818 7.053 78 HA ASP 11 HA ASP 11 10.203 8.341 7.988 79 HB2 ASP 11 HB2 ASP 11 12.714 10.014 8.059 80 HB3 ASP 11 HB1 ASP 11 11.209 10.527 8.805 81 H ARG 12 HN ARG 12 12.198 10.119 5.614 82 HA ARG 12 HA ARG 12 10.219 12.048 5.033 83 HB2 ARG 12 HB2 ARG 12 11.532 12.609 3.055 84 HB3 ARG 12 HB1 ARG 12 12.568 12.413 4.458 85 HG2 ARG 12 HG2 ARG 12 13.797 11.285 2.928 86 HG3 ARG 12 HG1 ARG 12 12.791 9.963 3.506 87 HD2 ARG 12 HD2 ARG 12 12.759 9.812 1.149 88 HD3 ARG 12 HD1 ARG 12 11.206 10.513 1.604 89 HE ARG 12 HE ARG 12 11.768 12.358 0.402 90 HH11 ARG 12 HH11 ARG 12 14.732 10.665 1.192 91 HH12 ARG 12 HH12 ARG 12 15.747 11.807 0.380 92 HH21 ARG 12 HH21 ARG 12 13.118 13.864 -0.668 93 HH22 ARG 12 HH22 ARG 12 14.834 13.622 -0.675 94 H LYS 13 HN LYS 13 10.715 8.797 3.851 95 HA LYS 13 HA LYS 13 8.934 9.084 1.620 96 HB2 LYS 13 HB2 LYS 13 10.723 7.482 1.470 97 HB3 LYS 13 HB1 LYS 13 10.162 6.653 2.915 98 HG2 LYS 13 HG2 LYS 13 8.097 6.031 1.722 99 HG3 LYS 13 HG1 LYS 13 8.734 6.800 0.267 100 HD2 LYS 13 HD2 LYS 13 10.573 5.243 0.192 101 HD3 LYS 13 HD1 LYS 13 10.085 4.536 1.735 102 HE2 LYS 13 HE2 LYS 13 7.936 3.866 0.680 103 HE3 LYS 13 HE1 LYS 13 8.551 4.458 -0.862 104 HZ1 LYS 13 HZ1 LYS 13 8.845 2.074 -0.656 105 HZ2 LYS 13 HZ2 LYS 13 9.754 2.277 0.756 106 HZ3 LYS 13 HZ3 LYS 13 10.350 2.847 -0.721 107 H LYS 14 HN LYS 14 8.681 7.056 4.564 108 HA LYS 14 HA LYS 14 5.882 6.604 4.130 109 HB2 LYS 14 HB2 LYS 14 7.199 4.851 5.113 110 HB3 LYS 14 HB1 LYS 14 7.704 5.896 6.433 111 HG2 LYS 14 HG2 LYS 14 6.035 4.373 7.227 112 HG3 LYS 14 HG1 LYS 14 5.357 6.000 7.200 113 HD2 LYS 14 HD2 LYS 14 4.451 5.361 4.878 114 HD3 LYS 14 HD1 LYS 14 4.812 3.699 5.351 115 HE2 LYS 14 HE2 LYS 14 2.510 4.169 5.861 116 HE3 LYS 14 HE1 LYS 14 3.409 4.018 7.370 117 HZ1 LYS 14 HZ1 LYS 14 3.430 6.503 7.414 118 H LYS 15 HN LYS 15 7.653 8.447 6.654 119 HA LYS 15 HA LYS 15 5.451 9.212 8.163 120 HB2 LYS 15 HB2 LYS 15 7.924 9.634 8.667 121 HB3 LYS 15 HB1 LYS 15 7.776 11.063 7.653 122 HG2 LYS 15 HG2 LYS 15 5.940 11.846 9.144 123 HG3 LYS 15 HG1 LYS 15 6.298 10.486 10.207 124 HD2 LYS 15 HD2 LYS 15 7.423 12.406 11.076 125 HD3 LYS 15 HD1 LYS 15 8.641 11.335 10.379 126 HE2 LYS 15 HE2 LYS 15 9.066 13.672 9.797 127 HE3 LYS 15 HE1 LYS 15 8.718 12.705 8.366 128 HZ1 LYS 15 HZ1 LYS 15 7.599 14.954 8.536 129 HZ2 LYS 15 HZ2 LYS 15 6.621 14.281 9.739 130 HZ3 LYS 15 HZ3 LYS 15 6.595 13.642 8.173 131 H ASN 16 HN ASN 16 6.797 10.697 5.265 132 HA ASN 16 HA ASN 16 5.026 12.930 5.220 133 HB2 ASN 16 HB2 ASN 16 7.242 12.827 4.058 134 HB3 ASN 16 HB1 ASN 16 6.539 11.691 2.912 135 HD21 ASN 16 HD21 ASN 16 7.202 14.882 3.521 136 HD22 ASN 16 HD22 ASN 16 6.157 15.607 2.354 137 H GLN 17 HN GLN 17 5.054 9.763 3.655 138 HA GLN 17 HA GLN 17 2.830 10.101 1.996 139 HB2 GLN 17 HB2 GLN 17 4.250 7.734 3.150 140 HB3 GLN 17 HB1 GLN 17 2.758 7.491 2.262 141 HG2 GLN 17 HG2 GLN 17 5.150 8.956 1.180 142 HG3 GLN 17 HG1 GLN 17 4.820 7.249 0.896 143 HE21 GLN 17 HE21 GLN 17 4.235 10.435 -0.107 144 HE22 GLN 17 HE22 GLN 17 3.047 10.092 -1.315 145 H ASP 18 HN ASP 18 2.988 8.761 5.307 146 HA ASP 18 HA ASP 18 0.128 8.407 5.406 147 HB2 ASP 18 HB2 ASP 18 2.214 8.221 7.591 148 HB3 ASP 18 HB1 ASP 18 0.513 7.805 7.790 149 HN1 NH2 19 HN1 NH2 19 2.406 10.504 7.171 150 HN2 NH2 19 HN2 NH2 19 1.261 11.754 7.500 Start of MODEL 16 1 H1 PHE 1 HN PHE 1 30.982 -0.820 7.288 2 HA PHE 1 HA PHE 1 30.931 1.788 5.967 3 HB2 PHE 1 HB2 PHE 1 30.563 0.520 3.882 4 HB3 PHE 1 HB1 PHE 1 32.013 -0.002 4.727 5 HD1 PHE 1 HD2 PHE 1 28.433 -0.882 4.232 6 HD2 PHE 1 HD1 PHE 1 32.351 -2.249 5.179 7 HE1 PHE 1 HE2 PHE 1 27.639 -3.207 4.143 8 HE2 PHE 1 HE1 PHE 1 31.563 -4.578 5.084 9 HZ PHE 1 HZ PHE 1 29.204 -5.059 4.569 10 H GLY 2 HN GLY 2 28.752 -0.827 6.937 11 HA2 GLY 2 HA2 GLY 2 26.434 0.289 5.696 12 HA3 GLY 2 HA1 GLY 2 26.455 -0.982 6.910 13 H GLY 3 HN GLY 3 25.136 1.871 6.355 14 HA2 GLY 3 HA2 GLY 3 25.688 3.301 8.780 15 HA3 GLY 3 HA1 GLY 3 24.413 3.658 7.627 16 H PHE 4 HN PHE 4 24.773 3.122 10.724 17 HA PHE 4 HA PHE 4 22.997 0.999 11.310 18 HB2 PHE 4 HB2 PHE 4 22.882 2.068 13.603 19 HB3 PHE 4 HB1 PHE 4 24.485 1.620 13.040 20 HD1 PHE 4 HD2 PHE 4 22.177 4.512 13.381 21 HD2 PHE 4 HD1 PHE 4 26.200 3.185 12.983 22 HE1 PHE 4 HE2 PHE 4 22.972 6.798 13.828 23 HE2 PHE 4 HE1 PHE 4 27.001 5.467 13.437 24 HZ PHE 4 HZ PHE 4 25.386 7.277 13.857 25 H THR 5 HN THR 5 22.487 4.471 10.860 26 HA THR 5 HA THR 5 19.610 4.111 11.307 27 HB THR 5 HB THR 5 19.534 6.634 11.032 28 HG1 THR 5 HG1 THR 5 21.517 7.721 11.218 29 HG21 THR 5 HG21 THR 5 19.425 6.517 13.250 30 HG22 THR 5 HG22 THR 5 21.185 6.588 13.322 31 HG23 THR 5 HG23 THR 5 20.369 5.028 13.243 32 H GLY 6 HN GLY 6 20.404 2.789 9.103 33 HA2 GLY 6 HA2 GLY 6 20.515 4.130 6.672 34 HA3 GLY 6 HA1 GLY 6 19.904 2.499 6.891 35 H LYS 7 HN LYS 7 17.680 3.342 8.629 36 HA LYS 7 HA LYS 7 15.860 4.085 6.505 37 HB2 LYS 7 HB2 LYS 7 15.409 2.245 8.157 38 HB3 LYS 7 HB1 LYS 7 15.196 3.482 9.388 39 HG2 LYS 7 HG2 LYS 7 13.491 4.440 7.614 40 HG3 LYS 7 HG1 LYS 7 13.461 2.756 7.097 41 HD2 LYS 7 HD2 LYS 7 12.689 2.023 9.203 42 HD3 LYS 7 HD1 LYS 7 13.059 3.574 9.961 43 HE2 LYS 7 HE2 LYS 7 10.917 3.018 7.911 44 HE3 LYS 7 HE1 LYS 7 10.677 3.408 9.613 45 HZ1 LYS 7 HZ1 LYS 7 10.833 5.261 7.579 46 H ARG 8 HN ARG 8 17.577 6.283 7.265 47 HA ARG 8 HA ARG 8 16.009 8.025 8.958 48 HB2 ARG 8 HB2 ARG 8 18.562 8.356 7.429 49 HB3 ARG 8 HB1 ARG 8 17.713 9.770 8.034 50 HG2 ARG 8 HG2 ARG 8 17.818 8.807 10.308 51 HG3 ARG 8 HG1 ARG 8 18.777 7.479 9.665 52 HD2 ARG 8 HD2 ARG 8 20.232 9.136 10.660 53 HD3 ARG 8 HD1 ARG 8 20.480 9.092 8.917 54 HE ARG 8 HE ARG 8 19.396 11.273 10.482 55 HH11 ARG 8 HH11 ARG 8 19.888 9.960 7.266 56 HH12 ARG 8 HH12 ARG 8 19.519 11.453 6.472 57 HH21 ARG 8 HH21 ARG 8 18.915 13.229 9.425 58 HH22 ARG 8 HH22 ARG 8 18.972 13.309 7.696 59 H LYS 9 HN LYS 9 16.958 8.103 5.519 60 HA LYS 9 HA LYS 9 15.296 10.288 4.851 61 HB2 LYS 9 HB2 LYS 9 17.182 9.748 3.453 62 HB3 LYS 9 HB1 LYS 9 16.534 8.146 3.119 63 HG2 LYS 9 HG2 LYS 9 14.643 9.171 1.934 64 HG3 LYS 9 HG1 LYS 9 15.325 10.766 2.248 65 HD2 LYS 9 HD2 LYS 9 17.272 10.243 0.923 66 HD3 LYS 9 HD1 LYS 9 16.724 8.578 0.714 67 HE2 LYS 9 HE2 LYS 9 14.783 9.358 -0.531 68 HE3 LYS 9 HE1 LYS 9 15.274 11.034 -0.282 69 HZ1 LYS 9 HZ1 LYS 9 17.469 10.003 -1.410 70 HZ2 LYS 9 HZ2 LYS 9 16.230 10.754 -2.279 71 HZ3 LYS 9 HZ3 LYS 9 16.275 9.068 -2.160 72 H SER 10 HN SER 10 14.849 6.788 4.378 73 HA SER 10 HA SER 10 12.446 6.855 3.022 74 HB2 SER 10 HB2 SER 10 12.064 4.572 3.837 75 HB3 SER 10 HB1 SER 10 13.738 4.800 3.334 76 HG SER 10 HG SER 10 12.674 4.378 5.861 77 H ASP 11 HN ASP 11 12.981 7.034 6.522 78 HA ASP 11 HA ASP 11 10.232 6.915 7.221 79 HB2 ASP 11 HB2 ASP 11 12.670 7.851 8.715 80 HB3 ASP 11 HB1 ASP 11 11.060 7.956 9.411 81 H ARG 12 HN ARG 12 12.454 9.682 6.793 82 HA ARG 12 HA ARG 12 10.702 11.683 7.602 83 HB2 ARG 12 HB2 ARG 12 12.173 13.226 6.706 84 HB3 ARG 12 HB1 ARG 12 13.210 11.831 6.937 85 HG2 ARG 12 HG2 ARG 12 13.828 12.555 4.844 86 HG3 ARG 12 HG1 ARG 12 12.638 11.318 4.454 87 HD2 ARG 12 HD2 ARG 12 10.920 13.111 4.274 88 HD3 ARG 12 HD1 ARG 12 12.196 14.297 4.525 89 HE ARG 12 HE ARG 12 12.994 12.714 2.399 90 HH11 ARG 12 HH11 ARG 12 10.332 14.865 3.128 91 HH12 ARG 12 HH12 ARG 12 10.123 15.363 1.484 92 HH21 ARG 12 HH21 ARG 12 12.713 13.373 0.233 93 HH22 ARG 12 HH22 ARG 12 11.475 14.517 -0.161 94 H LYS 13 HN LYS 13 11.064 10.249 4.373 95 HA LYS 13 HA LYS 13 9.002 11.916 3.259 96 HB2 LYS 13 HB2 LYS 13 9.267 10.471 1.231 97 HB3 LYS 13 HB1 LYS 13 10.724 11.292 1.751 98 HG2 LYS 13 HG2 LYS 13 11.486 9.187 1.208 99 HG3 LYS 13 HG1 LYS 13 11.282 9.080 2.951 100 HD2 LYS 13 HD2 LYS 13 10.357 7.092 2.160 101 HD3 LYS 13 HD1 LYS 13 8.954 8.125 2.413 102 HE2 LYS 13 HE2 LYS 13 10.330 7.809 -0.244 103 HE3 LYS 13 HE1 LYS 13 8.961 6.825 0.266 104 HZ1 LYS 13 HZ1 LYS 13 9.042 9.647 -0.502 105 HZ2 LYS 13 HZ2 LYS 13 7.916 9.185 0.673 106 HZ3 LYS 13 HZ3 LYS 13 7.886 8.464 -0.855 107 H LYS 14 HN LYS 14 9.184 8.679 4.594 108 HA LYS 14 HA LYS 14 6.640 7.839 3.632 109 HB2 LYS 14 HB2 LYS 14 8.379 6.230 4.247 110 HB3 LYS 14 HB1 LYS 14 8.279 6.753 5.923 111 HG2 LYS 14 HG2 LYS 14 5.680 6.008 4.929 112 HG3 LYS 14 HG1 LYS 14 6.846 4.703 4.704 113 HD2 LYS 14 HD2 LYS 14 7.274 4.522 6.979 114 HD3 LYS 14 HD1 LYS 14 6.673 6.148 7.320 115 HE2 LYS 14 HE2 LYS 14 4.877 3.965 6.304 116 HE3 LYS 14 HE1 LYS 14 5.210 4.171 8.023 117 HZ1 LYS 14 HZ1 LYS 14 4.300 6.487 7.722 118 H LYS 15 HN LYS 15 7.662 9.636 6.469 119 HA LYS 15 HA LYS 15 5.521 9.194 8.182 120 HB2 LYS 15 HB2 LYS 15 7.589 11.220 7.879 121 HB3 LYS 15 HB1 LYS 15 6.085 11.914 8.463 122 HG2 LYS 15 HG2 LYS 15 7.423 11.333 10.346 123 HG3 LYS 15 HG1 LYS 15 6.067 10.210 10.271 124 HD2 LYS 15 HD2 LYS 15 7.531 8.540 9.214 125 HD3 LYS 15 HD1 LYS 15 8.884 9.668 9.334 126 HE2 LYS 15 HE2 LYS 15 7.302 8.601 11.671 127 HE3 LYS 15 HE1 LYS 15 8.867 7.986 11.146 128 HZ1 LYS 15 HZ1 LYS 15 9.645 10.387 11.470 129 HZ2 LYS 15 HZ2 LYS 15 9.378 9.449 12.852 130 HZ3 LYS 15 HZ3 LYS 15 8.228 10.594 12.375 131 H ASN 16 HN ASN 16 5.850 11.633 5.626 132 HA ASN 16 HA ASN 16 3.156 12.574 5.932 133 HB2 ASN 16 HB2 ASN 16 5.180 13.043 3.733 134 HB3 ASN 16 HB1 ASN 16 3.613 13.839 3.827 135 HD21 ASN 16 HD21 ASN 16 3.612 15.761 4.736 136 HD22 ASN 16 HD22 ASN 16 4.764 16.346 5.882 137 H GLN 17 HN GLN 17 4.821 10.299 3.818 138 HA GLN 17 HA GLN 17 2.869 9.872 1.889 139 HB2 GLN 17 HB2 GLN 17 5.189 8.931 1.871 140 HB3 GLN 17 HB1 GLN 17 4.682 7.767 3.085 141 HG2 GLN 17 HG2 GLN 17 4.660 6.697 0.959 142 HG3 GLN 17 HG1 GLN 17 2.992 6.913 1.485 143 HE21 GLN 17 HE21 GLN 17 5.156 7.326 -1.021 144 HE22 GLN 17 HE22 GLN 17 4.217 8.387 -2.012 145 H ASP 18 HN ASP 18 3.284 8.295 5.049 146 HA ASP 18 HA ASP 18 1.043 6.577 4.826 147 HB2 ASP 18 HB2 ASP 18 2.560 7.614 7.224 148 HB3 ASP 18 HB1 ASP 18 1.208 6.499 7.370 149 HN1 NH2 19 HN1 NH2 19 1.471 9.640 6.592 150 HN2 NH2 19 HN2 NH2 19 -0.205 10.059 6.619 Start of MODEL 17 1 H1 PHE 1 HN PHE 1 23.914 4.844 18.600 2 HA PHE 1 HA PHE 1 24.272 4.803 15.694 3 HB2 PHE 1 HB2 PHE 1 26.427 4.133 16.765 4 HB3 PHE 1 HB1 PHE 1 25.589 2.796 17.541 5 HD1 PHE 1 HD2 PHE 1 25.434 4.127 14.058 6 HD2 PHE 1 HD1 PHE 1 26.359 0.839 16.600 7 HE1 PHE 1 HE2 PHE 1 25.865 2.725 12.083 8 HE2 PHE 1 HE1 PHE 1 26.795 -0.566 14.628 9 HZ PHE 1 HZ PHE 1 26.546 0.376 12.367 10 H GLY 2 HN GLY 2 21.835 4.840 16.774 11 HA2 GLY 2 HA2 GLY 2 20.730 2.350 17.531 12 HA3 GLY 2 HA1 GLY 2 19.831 3.738 16.942 13 H GLY 3 HN GLY 3 19.632 0.780 16.413 14 HA2 GLY 3 HA2 GLY 3 20.381 0.401 13.663 15 HA3 GLY 3 HA1 GLY 3 19.402 -0.680 14.637 16 H PHE 4 HN PHE 4 18.933 2.712 13.587 17 HA PHE 4 HA PHE 4 16.899 2.098 11.712 18 HB2 PHE 4 HB2 PHE 4 14.955 2.987 12.957 19 HB3 PHE 4 HB1 PHE 4 15.605 1.533 13.703 20 HD1 PHE 4 HD2 PHE 4 16.751 1.638 15.847 21 HD2 PHE 4 HD1 PHE 4 15.095 5.128 14.059 22 HE1 PHE 4 HE2 PHE 4 16.943 2.826 17.993 23 HE2 PHE 4 HE1 PHE 4 15.290 6.322 16.199 24 HZ PHE 4 HZ PHE 4 16.212 5.171 18.170 25 H THR 5 HN THR 5 19.242 3.747 11.837 26 HA THR 5 HA THR 5 18.103 6.456 11.645 27 HB THR 5 HB THR 5 19.914 6.332 13.261 28 HG1 THR 5 HG1 THR 5 20.060 8.281 12.370 29 HG21 THR 5 HG21 THR 5 21.710 5.480 10.989 30 HG22 THR 5 HG22 THR 5 21.089 4.387 12.227 31 HG23 THR 5 HG23 THR 5 22.162 5.711 12.677 32 H GLY 6 HN GLY 6 20.101 4.079 9.954 33 HA2 GLY 6 HA2 GLY 6 20.863 5.610 7.746 34 HA3 GLY 6 HA1 GLY 6 20.676 3.865 7.746 35 H LYS 7 HN LYS 7 17.863 3.812 8.314 36 HA LYS 7 HA LYS 7 16.868 4.239 5.655 37 HB2 LYS 7 HB2 LYS 7 16.230 2.301 7.120 38 HB3 LYS 7 HB1 LYS 7 15.308 3.423 8.111 39 HG2 LYS 7 HG2 LYS 7 14.057 4.030 5.991 40 HG3 LYS 7 HG1 LYS 7 14.818 2.618 5.263 41 HD2 LYS 7 HD2 LYS 7 12.617 2.033 6.056 42 HD3 LYS 7 HD1 LYS 7 13.828 1.219 7.046 43 HE2 LYS 7 HE2 LYS 7 11.921 2.215 8.325 44 HE3 LYS 7 HE1 LYS 7 13.518 2.759 8.834 45 HZ1 LYS 7 HZ1 LYS 7 11.712 4.367 7.138 46 H ARG 8 HN ARG 8 17.384 6.431 7.986 47 HA ARG 8 HA ARG 8 15.113 7.822 8.523 48 HB2 ARG 8 HB2 ARG 8 17.384 8.468 9.289 49 HB3 ARG 8 HB1 ARG 8 17.733 9.082 7.680 50 HG2 ARG 8 HG2 ARG 8 15.429 10.122 9.299 51 HG3 ARG 8 HG1 ARG 8 17.064 10.758 9.484 52 HD2 ARG 8 HD2 ARG 8 16.230 10.586 6.699 53 HD3 ARG 8 HD1 ARG 8 15.173 11.615 7.662 54 HE ARG 8 HE ARG 8 17.816 12.206 6.809 55 HH11 ARG 8 HH11 ARG 8 15.573 12.729 9.448 56 HH12 ARG 8 HH12 ARG 8 16.350 14.179 9.985 57 HH21 ARG 8 HH21 ARG 8 18.835 14.121 7.520 58 HH22 ARG 8 HH22 ARG 8 18.203 14.969 8.892 59 H LYS 9 HN LYS 9 16.809 7.652 5.448 60 HA LYS 9 HA LYS 9 15.571 9.770 4.112 61 HB2 LYS 9 HB2 LYS 9 16.519 7.129 2.988 62 HB3 LYS 9 HB1 LYS 9 16.098 8.531 2.019 63 HG2 LYS 9 HG2 LYS 9 18.316 8.399 4.053 64 HG3 LYS 9 HG1 LYS 9 18.511 8.312 2.303 65 HD2 LYS 9 HD2 LYS 9 17.206 10.663 3.655 66 HD3 LYS 9 HD1 LYS 9 18.950 10.565 3.421 67 HE2 LYS 9 HE2 LYS 9 18.041 11.838 1.618 68 HE3 LYS 9 HE1 LYS 9 18.537 10.275 0.977 69 HZ1 LYS 9 HZ1 LYS 9 16.404 9.668 0.560 70 HZ2 LYS 9 HZ2 LYS 9 16.210 11.340 0.417 71 HZ3 LYS 9 HZ3 LYS 9 15.757 10.559 1.846 72 H SER 10 HN SER 10 14.662 6.324 3.747 73 HA SER 10 HA SER 10 12.171 6.955 2.545 74 HB2 SER 10 HB2 SER 10 11.642 4.571 2.774 75 HB3 SER 10 HB1 SER 10 13.275 4.797 2.150 76 HG SER 10 HG SER 10 12.699 3.295 4.091 77 H ASP 11 HN ASP 11 13.152 6.285 5.866 78 HA ASP 11 HA ASP 11 10.665 5.957 7.078 79 HB2 ASP 11 HB2 ASP 11 13.194 7.251 8.113 80 HB3 ASP 11 HB1 ASP 11 11.788 6.961 9.122 81 H ARG 12 HN ARG 12 12.435 8.906 6.264 82 HA ARG 12 HA ARG 12 10.668 10.760 7.432 83 HB2 ARG 12 HB2 ARG 12 12.970 10.831 5.649 84 HB3 ARG 12 HB1 ARG 12 11.781 12.055 5.237 85 HG2 ARG 12 HG2 ARG 12 12.997 11.682 7.966 86 HG3 ARG 12 HG1 ARG 12 13.511 12.878 6.773 87 HD2 ARG 12 HD2 ARG 12 11.050 13.643 6.799 88 HD3 ARG 12 HD1 ARG 12 10.930 12.722 8.297 89 HE ARG 12 HE ARG 12 12.095 15.280 7.972 90 HH11 ARG 12 HH11 ARG 12 12.469 12.309 9.789 91 HH12 ARG 12 HH12 ARG 12 13.336 13.069 11.078 92 HH21 ARG 12 HH21 ARG 12 13.230 16.272 9.672 93 HH22 ARG 12 HH22 ARG 12 13.769 15.321 11.015 94 H LYS 13 HN LYS 13 10.954 9.689 4.041 95 HA LYS 13 HA LYS 13 8.777 11.192 3.089 96 HB2 LYS 13 HB2 LYS 13 10.499 10.155 1.629 97 HB3 LYS 13 HB1 LYS 13 9.798 8.578 1.971 98 HG2 LYS 13 HG2 LYS 13 7.633 9.457 1.019 99 HG3 LYS 13 HG1 LYS 13 8.540 10.870 0.480 100 HD2 LYS 13 HD2 LYS 13 8.361 9.299 -1.342 101 HD3 LYS 13 HD1 LYS 13 10.039 9.368 -0.803 102 HE2 LYS 13 HE2 LYS 13 9.725 7.311 0.471 103 HE3 LYS 13 HE1 LYS 13 8.033 7.252 -0.017 104 HZ1 LYS 13 HZ1 LYS 13 10.378 6.427 -1.450 105 HZ2 LYS 13 HZ2 LYS 13 9.369 7.420 -2.377 106 HZ3 LYS 13 HZ3 LYS 13 8.759 5.999 -1.692 107 H LYS 14 HN LYS 14 8.923 7.813 4.180 108 HA LYS 14 HA LYS 14 6.278 7.119 3.607 109 HB2 LYS 14 HB2 LYS 14 8.411 5.757 4.526 110 HB3 LYS 14 HB1 LYS 14 7.516 5.925 6.027 111 HG2 LYS 14 HG2 LYS 14 6.746 4.472 3.525 112 HG3 LYS 14 HG1 LYS 14 6.844 3.867 5.177 113 HD2 LYS 14 HD2 LYS 14 4.592 4.076 5.081 114 HD3 LYS 14 HD1 LYS 14 4.949 5.754 5.487 115 HE2 LYS 14 HE2 LYS 14 5.109 6.089 2.924 116 HE3 LYS 14 HE1 LYS 14 4.251 4.556 2.829 117 HZ1 LYS 14 HZ1 LYS 14 2.795 6.621 2.847 118 H LYS 15 HN LYS 15 7.673 8.219 6.702 119 HA LYS 15 HA LYS 15 5.253 8.239 8.131 120 HB2 LYS 15 HB2 LYS 15 7.453 8.301 9.229 121 HB3 LYS 15 HB1 LYS 15 7.725 9.921 8.601 122 HG2 LYS 15 HG2 LYS 15 7.062 10.026 10.919 123 HG3 LYS 15 HG1 LYS 15 5.805 10.732 9.901 124 HD2 LYS 15 HD2 LYS 15 4.535 8.639 10.028 125 HD3 LYS 15 HD1 LYS 15 5.790 7.941 11.053 126 HE2 LYS 15 HE2 LYS 15 4.090 10.348 11.714 127 HE3 LYS 15 HE1 LYS 15 3.888 8.727 12.374 128 HZ1 LYS 15 HZ1 LYS 15 5.095 9.761 14.008 129 HZ2 LYS 15 HZ2 LYS 15 5.989 10.706 12.929 130 HZ3 LYS 15 HZ3 LYS 15 6.342 9.061 13.104 131 H ASN 16 HN ASN 16 6.809 10.733 6.169 132 HA ASN 16 HA ASN 16 5.013 12.819 6.897 133 HB2 ASN 16 HB2 ASN 16 7.251 13.262 5.963 134 HB3 ASN 16 HB1 ASN 16 6.750 12.552 4.433 135 HD21 ASN 16 HD21 ASN 16 6.169 13.953 2.940 136 HD22 ASN 16 HD22 ASN 16 5.520 15.529 3.219 137 H GLN 17 HN GLN 17 5.209 10.633 4.111 138 HA GLN 17 HA GLN 17 2.958 11.667 2.748 139 HB2 GLN 17 HB2 GLN 17 4.692 10.420 1.594 140 HB3 GLN 17 HB1 GLN 17 4.318 8.981 2.530 141 HG2 GLN 17 HG2 GLN 17 2.140 8.830 1.492 142 HG3 GLN 17 HG1 GLN 17 2.428 10.327 0.610 143 HE21 GLN 17 HE21 GLN 17 5.368 8.923 0.572 144 HE22 GLN 17 HE22 GLN 17 5.242 7.998 -0.878 145 H ASP 18 HN ASP 18 3.303 8.945 5.009 146 HA ASP 18 HA ASP 18 0.379 8.909 5.269 147 HB2 ASP 18 HB2 ASP 18 0.387 6.428 5.219 148 HB3 ASP 18 HB1 ASP 18 0.885 7.142 3.689 149 HN1 NH2 19 HN1 NH2 19 2.074 10.103 7.076 150 HN2 NH2 19 HN2 NH2 19 2.061 9.196 8.546 Start of MODEL 18 1 H1 PHE 1 HN PHE 1 16.745 10.504 20.139 2 HA PHE 1 HA PHE 1 17.228 11.354 17.382 3 HB2 PHE 1 HB2 PHE 1 16.924 13.251 19.301 4 HB3 PHE 1 HB1 PHE 1 18.648 12.944 19.439 5 HD1 PHE 1 HD1 PHE 1 19.643 12.610 16.811 6 HD2 PHE 1 HD2 PHE 1 16.501 15.164 18.125 7 HE1 PHE 1 HE1 PHE 1 20.052 14.095 14.894 8 HE2 PHE 1 HE2 PHE 1 16.904 16.653 16.209 9 HZ PHE 1 HZ PHE 1 18.681 16.119 14.589 10 H GLY 2 HN GLY 2 17.934 8.957 17.877 11 HA2 GLY 2 HA2 GLY 2 20.313 8.498 19.329 12 HA3 GLY 2 HA1 GLY 2 19.626 7.438 18.111 13 H GLY 3 HN GLY 3 21.893 7.022 17.597 14 HA2 GLY 3 HA2 GLY 3 23.567 9.060 16.530 15 HA3 GLY 3 HA1 GLY 3 23.805 7.329 16.356 16 H PHE 4 HN PHE 4 23.771 6.617 14.356 17 HA PHE 4 HA PHE 4 23.229 8.173 12.111 18 HB2 PHE 4 HB2 PHE 4 23.125 5.859 10.925 19 HB3 PHE 4 HB1 PHE 4 24.626 6.349 11.699 20 HD1 PHE 4 HD2 PHE 4 21.524 4.901 13.176 21 HD2 PHE 4 HD1 PHE 4 25.666 4.407 12.355 22 HE1 PHE 4 HE2 PHE 4 21.528 2.832 14.492 23 HE2 PHE 4 HE1 PHE 4 25.680 2.330 13.669 24 HZ PHE 4 HZ PHE 4 23.606 1.537 14.740 25 H THR 5 HN THR 5 21.580 7.917 10.451 26 HA THR 5 HA THR 5 19.015 6.818 11.346 27 HB THR 5 HB THR 5 17.775 8.820 10.813 28 HG1 THR 5 HG1 THR 5 20.306 9.923 10.079 29 HG21 THR 5 HG21 THR 5 18.503 10.285 12.589 30 HG22 THR 5 HG22 THR 5 20.137 9.628 12.515 31 HG23 THR 5 HG23 THR 5 18.807 8.621 13.085 32 H GLY 6 HN GLY 6 20.686 5.682 9.467 33 HA2 GLY 6 HA2 GLY 6 20.440 6.431 6.817 34 HA3 GLY 6 HA1 GLY 6 20.662 4.784 7.364 35 H LYS 7 HN LYS 7 18.389 3.935 8.395 36 HA LYS 7 HA LYS 7 16.646 3.730 6.158 37 HB2 LYS 7 HB2 LYS 7 15.218 2.373 7.540 38 HB3 LYS 7 HB1 LYS 7 16.887 1.934 7.869 39 HG2 LYS 7 HG2 LYS 7 16.846 2.773 9.979 40 HG3 LYS 7 HG1 LYS 7 15.630 3.991 9.594 41 HD2 LYS 7 HD2 LYS 7 15.201 1.035 10.013 42 HD3 LYS 7 HD1 LYS 7 14.640 2.354 11.041 43 HE2 LYS 7 HE2 LYS 7 13.704 1.694 8.244 44 HE3 LYS 7 HE1 LYS 7 12.790 1.539 9.740 45 HZ1 LYS 7 HZ1 LYS 7 13.547 4.215 9.488 46 H ARG 8 HN ARG 8 16.784 5.846 8.886 47 HA ARG 8 HA ARG 8 14.190 6.705 9.179 48 HB2 ARG 8 HB2 ARG 8 16.549 7.376 10.274 49 HB3 ARG 8 HB1 ARG 8 16.327 8.762 9.220 50 HG2 ARG 8 HG2 ARG 8 15.507 9.136 11.509 51 HG3 ARG 8 HG1 ARG 8 14.249 9.316 10.287 52 HD2 ARG 8 HD2 ARG 8 13.561 8.048 12.345 53 HD3 ARG 8 HD1 ARG 8 13.305 7.200 10.821 54 HE ARG 8 HE ARG 8 14.726 5.578 11.565 55 HH11 ARG 8 HH11 ARG 8 15.327 8.472 13.416 56 HH12 ARG 8 HH12 ARG 8 16.594 7.764 14.358 57 HH21 ARG 8 HH21 ARG 8 16.409 4.635 12.792 58 HH22 ARG 8 HH22 ARG 8 17.212 5.577 14.002 59 H LYS 9 HN LYS 9 16.477 7.380 6.612 60 HA LYS 9 HA LYS 9 15.351 9.653 5.477 61 HB2 LYS 9 HB2 LYS 9 16.694 7.319 4.101 62 HB3 LYS 9 HB1 LYS 9 16.334 8.859 3.334 63 HG2 LYS 9 HG2 LYS 9 17.807 10.005 4.857 64 HG3 LYS 9 HG1 LYS 9 18.128 8.498 5.717 65 HD2 LYS 9 HD2 LYS 9 19.352 7.605 3.959 66 HD3 LYS 9 HD1 LYS 9 18.642 8.709 2.775 67 HE2 LYS 9 HE2 LYS 9 20.541 9.484 4.989 68 HE3 LYS 9 HE1 LYS 9 20.985 9.263 3.298 69 HZ1 LYS 9 HZ1 LYS 9 20.604 11.457 3.187 70 HZ2 LYS 9 HZ2 LYS 9 19.644 11.486 4.579 71 HZ3 LYS 9 HZ3 LYS 9 18.973 11.020 3.099 72 H SER 10 HN SER 10 14.763 6.262 4.554 73 HA SER 10 HA SER 10 12.528 6.949 2.908 74 HB2 SER 10 HB2 SER 10 12.239 4.514 2.637 75 HB3 SER 10 HB1 SER 10 13.903 5.012 2.348 76 HG SER 10 HG SER 10 13.220 3.125 3.902 77 H ASP 11 HN ASP 11 12.928 5.681 6.195 78 HA ASP 11 HA ASP 11 10.257 4.970 6.653 79 HB2 ASP 11 HB2 ASP 11 12.441 5.858 8.536 80 HB3 ASP 11 HB1 ASP 11 10.827 5.466 9.116 81 H ARG 12 HN ARG 12 11.927 8.086 7.151 82 HA ARG 12 HA ARG 12 9.613 9.413 8.156 83 HB2 ARG 12 HB2 ARG 12 10.831 11.433 8.110 84 HB3 ARG 12 HB1 ARG 12 12.022 10.198 8.485 85 HG2 ARG 12 HG2 ARG 12 13.021 10.354 6.389 86 HG3 ARG 12 HG1 ARG 12 11.602 11.112 5.668 87 HD2 ARG 12 HD2 ARG 12 13.495 12.364 7.664 88 HD3 ARG 12 HD1 ARG 12 13.373 12.751 5.948 89 HE ARG 12 HE ARG 12 11.800 13.846 8.009 90 HH11 ARG 12 HH11 ARG 12 11.549 12.715 4.713 91 HH12 ARG 12 HH12 ARG 12 10.073 13.559 4.400 92 HH21 ARG 12 HH21 ARG 12 9.845 14.970 7.591 93 HH22 ARG 12 HH22 ARG 12 9.107 14.844 6.029 94 H LYS 13 HN LYS 13 11.017 9.027 4.940 95 HA LYS 13 HA LYS 13 9.552 10.917 3.543 96 HB2 LYS 13 HB2 LYS 13 11.430 9.217 2.789 97 HB3 LYS 13 HB1 LYS 13 10.055 8.240 2.292 98 HG2 LYS 13 HG2 LYS 13 10.522 11.081 1.395 99 HG3 LYS 13 HG1 LYS 13 11.019 9.655 0.485 100 HD2 LYS 13 HD2 LYS 13 8.901 9.171 -0.169 101 HD3 LYS 13 HD1 LYS 13 8.184 9.753 1.332 102 HE2 LYS 13 HE2 LYS 13 7.465 11.277 -0.299 103 HE3 LYS 13 HE1 LYS 13 8.792 12.089 0.523 104 HZ1 LYS 13 HZ1 LYS 13 10.234 11.679 -1.277 105 HZ2 LYS 13 HZ2 LYS 13 8.791 12.231 -1.965 106 HZ3 LYS 13 HZ3 LYS 13 9.164 10.583 -2.002 107 H LYS 14 HN LYS 14 8.669 7.572 4.390 108 HA LYS 14 HA LYS 14 6.095 7.691 3.155 109 HB2 LYS 14 HB2 LYS 14 7.131 5.511 3.504 110 HB3 LYS 14 HB1 LYS 14 7.174 5.783 5.242 111 HG2 LYS 14 HG2 LYS 14 5.349 4.292 4.662 112 HG3 LYS 14 HG1 LYS 14 4.736 5.809 5.314 113 HD2 LYS 14 HD2 LYS 14 4.485 6.561 2.888 114 HD3 LYS 14 HD1 LYS 14 4.736 4.868 2.457 115 HE2 LYS 14 HE2 LYS 14 2.376 5.265 2.566 116 HE3 LYS 14 HE1 LYS 14 2.826 4.275 3.952 117 HZ1 LYS 14 HZ1 LYS 14 2.741 6.375 5.273 118 H LYS 15 HN LYS 15 7.289 8.139 6.470 119 HA LYS 15 HA LYS 15 4.910 8.317 7.853 120 HB2 LYS 15 HB2 LYS 15 7.095 8.361 8.959 121 HB3 LYS 15 HB1 LYS 15 7.424 9.946 8.274 122 HG2 LYS 15 HG2 LYS 15 6.761 10.117 10.604 123 HG3 LYS 15 HG1 LYS 15 5.589 10.904 9.551 124 HD2 LYS 15 HD2 LYS 15 4.353 8.615 9.661 125 HD3 LYS 15 HD1 LYS 15 5.337 8.359 11.103 126 HE2 LYS 15 HE2 LYS 15 3.212 9.308 11.749 127 HE3 LYS 15 HE1 LYS 15 4.493 10.490 12.021 128 HZ1 LYS 15 HZ1 LYS 15 3.717 11.843 10.389 129 HZ2 LYS 15 HZ2 LYS 15 2.250 11.105 10.790 130 HZ3 LYS 15 HZ3 LYS 15 3.119 10.576 9.440 131 H ASN 16 HN ASN 16 6.594 10.855 6.030 132 HA ASN 16 HA ASN 16 4.604 12.839 6.616 133 HB2 ASN 16 HB2 ASN 16 6.997 13.387 6.139 134 HB3 ASN 16 HB1 ASN 16 6.732 12.917 4.473 135 HD21 ASN 16 HD21 ASN 16 6.619 15.424 6.692 136 HD22 ASN 16 HD22 ASN 16 5.785 16.585 5.725 137 H GLN 17 HN GLN 17 5.337 10.743 3.843 138 HA GLN 17 HA GLN 17 3.610 11.729 1.928 139 HB2 GLN 17 HB2 GLN 17 5.240 9.874 1.588 140 HB3 GLN 17 HB1 GLN 17 4.170 8.809 2.483 141 HG2 GLN 17 HG2 GLN 17 3.863 8.406 0.154 142 HG3 GLN 17 HG1 GLN 17 2.418 9.197 0.775 143 HE21 GLN 17 HE21 GLN 17 1.612 10.579 -0.653 144 HE22 GLN 17 HE22 GLN 17 2.523 11.596 -1.714 145 H ASP 18 HN ASP 18 2.868 9.385 4.508 146 HA ASP 18 HA ASP 18 0.040 9.437 3.807 147 HB2 ASP 18 HB2 ASP 18 1.454 7.889 5.991 148 HB3 ASP 18 HB1 ASP 18 -0.214 7.663 5.466 149 HN1 NH2 19 HN1 NH2 19 2.166 10.507 6.402 150 HN2 NH2 19 HN2 NH2 19 0.965 11.382 7.282 Start of MODEL 19 1 H1 PHE 1 HN PHE 1 18.760 11.798 19.294 2 HA PHE 1 HA PHE 1 18.497 11.419 16.782 3 HB2 PHE 1 HB2 PHE 1 20.110 9.837 15.823 4 HB3 PHE 1 HB1 PHE 1 20.913 11.294 16.395 5 HD1 PHE 1 HD2 PHE 1 20.114 7.809 17.413 6 HD2 PHE 1 HD1 PHE 1 22.748 11.124 17.797 7 HE1 PHE 1 HE2 PHE 1 21.650 6.424 18.739 8 HE2 PHE 1 HE1 PHE 1 24.297 9.744 19.119 9 HZ PHE 1 HZ PHE 1 23.747 7.392 19.597 10 H GLY 2 HN GLY 2 17.201 9.689 16.185 11 HA2 GLY 2 HA2 GLY 2 16.067 8.167 18.298 12 HA3 GLY 2 HA1 GLY 2 15.693 8.002 16.591 13 H GLY 3 HN GLY 3 15.718 5.831 16.334 14 HA2 GLY 3 HA2 GLY 3 17.875 4.249 17.481 15 HA3 GLY 3 HA1 GLY 3 16.467 3.633 16.635 16 H PHE 4 HN PHE 4 16.425 3.899 14.265 17 HA PHE 4 HA PHE 4 19.032 3.260 13.169 18 HB2 PHE 4 HB2 PHE 4 16.432 2.432 12.625 19 HB3 PHE 4 HB1 PHE 4 16.871 3.413 11.233 20 HD1 PHE 4 HD1 PHE 4 17.643 0.384 13.145 21 HD2 PHE 4 HD2 PHE 4 18.588 2.708 9.710 22 HE1 PHE 4 HE1 PHE 4 18.913 -1.507 12.217 23 HE2 PHE 4 HE2 PHE 4 19.856 0.820 8.772 24 HZ PHE 4 HZ PHE 4 20.019 -1.292 10.027 25 H THR 5 HN THR 5 20.230 4.484 11.828 26 HA THR 5 HA THR 5 19.279 7.205 11.277 27 HB THR 5 HB THR 5 21.360 7.116 12.526 28 HG1 THR 5 HG1 THR 5 21.424 8.864 11.240 29 HG21 THR 5 HG21 THR 5 23.407 6.189 11.562 30 HG22 THR 5 HG22 THR 5 22.500 5.610 10.167 31 HG23 THR 5 HG23 THR 5 22.184 4.934 11.764 32 H GLY 6 HN GLY 6 20.617 4.356 9.672 33 HA2 GLY 6 HA2 GLY 6 21.070 5.473 7.141 34 HA3 GLY 6 HA1 GLY 6 20.777 3.774 7.462 35 H LYS 7 HN LYS 7 18.160 3.816 8.369 36 HA LYS 7 HA LYS 7 16.746 4.162 5.887 37 HB2 LYS 7 HB2 LYS 7 14.857 3.150 7.045 38 HB3 LYS 7 HB1 LYS 7 16.324 2.227 7.342 39 HG2 LYS 7 HG2 LYS 7 16.486 2.948 9.542 40 HG3 LYS 7 HG1 LYS 7 15.424 4.327 9.275 41 HD2 LYS 7 HD2 LYS 7 14.653 1.415 9.420 42 HD3 LYS 7 HD1 LYS 7 14.229 2.695 10.554 43 HE2 LYS 7 HE2 LYS 7 13.254 2.316 7.731 44 HE3 LYS 7 HE1 LYS 7 12.309 2.297 9.218 45 HZ1 LYS 7 HZ1 LYS 7 13.656 4.796 8.621 46 H ARG 8 HN ARG 8 17.584 6.526 7.904 47 HA ARG 8 HA ARG 8 15.224 7.771 8.707 48 HB2 ARG 8 HB2 ARG 8 18.011 8.698 8.236 49 HB3 ARG 8 HB1 ARG 8 16.757 9.921 8.384 50 HG2 ARG 8 HG2 ARG 8 17.226 7.754 10.418 51 HG3 ARG 8 HG1 ARG 8 17.927 9.373 10.511 52 HD2 ARG 8 HD2 ARG 8 16.020 10.259 11.258 53 HD3 ARG 8 HD1 ARG 8 15.070 9.452 10.014 54 HE ARG 8 HE ARG 8 14.442 7.927 11.576 55 HH11 ARG 8 HH11 ARG 8 17.414 9.410 12.708 56 HH12 ARG 8 HH12 ARG 8 17.399 8.556 14.215 57 HH21 ARG 8 HH21 ARG 8 14.443 6.813 13.555 58 HH22 ARG 8 HH22 ARG 8 15.718 7.088 14.694 59 H LYS 9 HN LYS 9 16.907 7.913 5.607 60 HA LYS 9 HA LYS 9 15.401 10.041 4.520 61 HB2 LYS 9 HB2 LYS 9 16.722 7.762 3.045 62 HB3 LYS 9 HB1 LYS 9 16.174 9.265 2.326 63 HG2 LYS 9 HG2 LYS 9 18.306 9.893 2.579 64 HG3 LYS 9 HG1 LYS 9 17.828 10.209 4.245 65 HD2 LYS 9 HD2 LYS 9 19.800 8.953 4.426 66 HD3 LYS 9 HD1 LYS 9 18.514 7.787 4.718 67 HE2 LYS 9 HE2 LYS 9 19.893 8.196 2.064 68 HE3 LYS 9 HE1 LYS 9 20.313 6.944 3.228 69 HZ1 LYS 9 HZ1 LYS 9 18.913 5.917 1.684 70 HZ2 LYS 9 HZ2 LYS 9 17.824 7.209 1.647 71 HZ3 LYS 9 HZ3 LYS 9 17.911 6.212 3.014 72 H SER 10 HN SER 10 15.014 6.514 4.168 73 HA SER 10 HA SER 10 12.710 6.607 2.562 74 HB2 SER 10 HB2 SER 10 14.064 4.589 2.734 75 HB3 SER 10 HB1 SER 10 13.653 4.432 4.440 76 HG SER 10 HG SER 10 11.785 3.602 3.913 77 H ASP 11 HN ASP 11 13.034 6.218 6.087 78 HA ASP 11 HA ASP 11 10.252 6.030 6.569 79 HB2 ASP 11 HB2 ASP 11 12.591 6.628 8.370 80 HB3 ASP 11 HB1 ASP 11 10.935 6.600 8.972 81 H ARG 12 HN ARG 12 12.460 8.776 6.420 82 HA ARG 12 HA ARG 12 10.817 10.736 7.563 83 HB2 ARG 12 HB2 ARG 12 13.229 10.667 5.948 84 HB3 ARG 12 HB1 ARG 12 12.200 12.015 5.500 85 HG2 ARG 12 HG2 ARG 12 12.804 11.537 8.381 86 HG3 ARG 12 HG1 ARG 12 14.011 12.302 7.343 87 HD2 ARG 12 HD2 ARG 12 11.169 13.247 7.711 88 HD3 ARG 12 HD1 ARG 12 12.587 13.952 8.489 89 HE ARG 12 HE ARG 12 13.042 13.946 5.738 90 HH11 ARG 12 HH11 ARG 12 10.865 15.485 8.010 91 HH12 ARG 12 HH12 ARG 12 10.676 16.909 7.044 92 HH21 ARG 12 HH21 ARG 12 12.781 15.805 4.471 93 HH22 ARG 12 HH22 ARG 12 11.765 17.092 5.029 94 H LYS 13 HN LYS 13 11.125 9.726 4.164 95 HA LYS 13 HA LYS 13 9.150 11.504 3.172 96 HB2 LYS 13 HB2 LYS 13 10.486 9.054 2.078 97 HB3 LYS 13 HB1 LYS 13 9.126 9.765 1.226 98 HG2 LYS 13 HG2 LYS 13 11.201 10.546 0.282 99 HG3 LYS 13 HG1 LYS 13 10.352 11.883 1.054 100 HD2 LYS 13 HD2 LYS 13 12.382 10.372 2.631 101 HD3 LYS 13 HD1 LYS 13 12.938 11.512 1.407 102 HE2 LYS 13 HE2 LYS 13 11.027 12.189 3.640 103 HE3 LYS 13 HE1 LYS 13 12.759 12.497 3.680 104 HZ1 LYS 13 HZ1 LYS 13 11.125 13.561 1.470 105 HZ2 LYS 13 HZ2 LYS 13 12.589 14.135 2.088 106 HZ3 LYS 13 HZ3 LYS 13 11.158 14.362 2.960 107 H LYS 14 HN LYS 14 9.042 8.101 4.164 108 HA LYS 14 HA LYS 14 6.339 7.644 3.467 109 HB2 LYS 14 HB2 LYS 14 8.431 6.117 4.509 110 HB3 LYS 14 HB1 LYS 14 7.219 6.103 5.780 111 HG2 LYS 14 HG2 LYS 14 6.771 5.291 2.911 112 HG3 LYS 14 HG1 LYS 14 6.982 4.196 4.277 113 HD2 LYS 14 HD2 LYS 14 4.761 6.229 4.063 114 HD3 LYS 14 HD1 LYS 14 4.607 4.536 3.594 115 HE2 LYS 14 HE2 LYS 14 4.293 3.900 5.704 116 HE3 LYS 14 HE1 LYS 14 5.720 4.781 6.248 117 HZ1 LYS 14 HZ1 LYS 14 4.364 6.478 6.956 118 H LYS 15 HN LYS 15 7.861 8.981 6.360 119 HA LYS 15 HA LYS 15 5.715 8.863 8.137 120 HB2 LYS 15 HB2 LYS 15 7.941 9.528 8.874 121 HB3 LYS 15 HB1 LYS 15 7.859 10.986 7.896 122 HG2 LYS 15 HG2 LYS 15 5.973 11.776 9.277 123 HG3 LYS 15 HG1 LYS 15 6.139 10.336 10.282 124 HD2 LYS 15 HD2 LYS 15 8.315 11.004 11.010 125 HD3 LYS 15 HD1 LYS 15 8.362 12.320 9.835 126 HE2 LYS 15 HE2 LYS 15 7.886 13.112 12.121 127 HE3 LYS 15 HE1 LYS 15 6.579 13.473 10.996 128 HZ1 LYS 15 HZ1 LYS 15 6.542 11.086 12.751 129 HZ2 LYS 15 HZ2 LYS 15 5.252 11.780 11.906 130 HZ3 LYS 15 HZ3 LYS 15 5.916 12.580 13.239 131 H ASN 16 HN ASN 16 6.530 11.324 5.720 132 HA ASN 16 HA ASN 16 4.318 13.022 6.338 133 HB2 ASN 16 HB2 ASN 16 5.954 12.872 3.791 134 HB3 ASN 16 HB1 ASN 16 4.884 14.191 4.253 135 HD21 ASN 16 HD21 ASN 16 8.005 13.346 4.062 136 HD22 ASN 16 HD22 ASN 16 8.672 14.328 5.317 137 H GLN 17 HN GLN 17 4.902 10.439 4.014 138 HA GLN 17 HA GLN 17 2.587 10.692 2.462 139 HB2 GLN 17 HB2 GLN 17 4.417 8.386 3.078 140 HB3 GLN 17 HB1 GLN 17 3.016 8.175 2.042 141 HG2 GLN 17 HG2 GLN 17 3.869 9.914 0.547 142 HG3 GLN 17 HG1 GLN 17 5.282 10.098 1.582 143 HE21 GLN 17 HE21 GLN 17 4.327 8.841 -1.226 144 HE22 GLN 17 HE22 GLN 17 5.402 7.495 -1.358 145 H ASP 18 HN ASP 18 3.190 8.558 5.260 146 HA ASP 18 HA ASP 18 0.520 7.571 5.349 147 HB2 ASP 18 HB2 ASP 18 2.632 7.558 7.521 148 HB3 ASP 18 HB1 ASP 18 1.153 6.603 7.522 149 HN1 NH2 19 HN1 NH2 19 2.268 9.857 7.459 150 HN2 NH2 19 HN2 NH2 19 0.855 10.675 8.026 Start of MODEL 20 1 H1 PHE 1 HN PHE 1 25.349 16.263 8.647 2 HA PHE 1 HA PHE 1 25.893 17.511 6.107 3 HB2 PHE 1 HB2 PHE 1 27.581 16.495 8.367 4 HB3 PHE 1 HB1 PHE 1 28.328 16.837 6.812 5 HD1 PHE 1 HD1 PHE 1 25.603 18.658 8.596 6 HD2 PHE 1 HD2 PHE 1 29.605 18.719 7.150 7 HE1 PHE 1 HE1 PHE 1 25.781 21.036 9.200 8 HE2 PHE 1 HE2 PHE 1 29.791 21.097 7.753 9 HZ PHE 1 HZ PHE 1 27.878 22.259 8.777 10 H GLY 2 HN GLY 2 26.988 14.393 7.482 11 HA2 GLY 2 HA2 GLY 2 27.395 13.371 4.777 12 HA3 GLY 2 HA1 GLY 2 27.931 12.615 6.269 13 H GLY 3 HN GLY 3 26.292 11.734 3.833 14 HA2 GLY 3 HA2 GLY 3 23.694 11.072 4.850 15 HA3 GLY 3 HA1 GLY 3 24.436 10.439 3.388 16 H PHE 4 HN PHE 4 24.658 8.297 3.434 17 HA PHE 4 HA PHE 4 24.975 6.162 4.169 18 HB2 PHE 4 HB2 PHE 4 26.718 7.572 6.207 19 HB3 PHE 4 HB1 PHE 4 26.718 5.838 5.920 20 HD1 PHE 4 HD2 PHE 4 26.904 8.906 3.780 21 HD2 PHE 4 HD1 PHE 4 28.551 5.110 4.776 22 HE1 PHE 4 HE2 PHE 4 28.614 9.199 2.041 23 HE2 PHE 4 HE1 PHE 4 30.269 5.399 3.041 24 HZ PHE 4 HZ PHE 4 30.302 7.445 1.670 25 H THR 5 HN THR 5 22.584 7.164 4.978 26 HA THR 5 HA THR 5 22.297 6.100 7.714 27 HB THR 5 HB THR 5 20.400 7.672 8.032 28 HG1 THR 5 HG1 THR 5 20.439 9.501 6.466 29 HG21 THR 5 HG21 THR 5 22.965 8.128 8.516 30 HG22 THR 5 HG22 THR 5 21.741 9.367 8.791 31 HG23 THR 5 HG23 THR 5 22.717 9.402 7.322 32 H GLY 6 HN GLY 6 21.510 4.133 7.393 33 HA2 GLY 6 HA2 GLY 6 20.154 2.990 5.378 34 HA3 GLY 6 HA1 GLY 6 19.881 2.540 7.048 35 H LYS 7 HN LYS 7 18.032 3.353 8.144 36 HA LYS 7 HA LYS 7 15.902 4.072 6.285 37 HB2 LYS 7 HB2 LYS 7 15.658 2.165 7.919 38 HB3 LYS 7 HB1 LYS 7 15.610 3.368 9.204 39 HG2 LYS 7 HG2 LYS 7 13.715 4.400 7.674 40 HG3 LYS 7 HG1 LYS 7 13.591 2.732 7.121 41 HD2 LYS 7 HD2 LYS 7 13.073 1.951 9.291 42 HD3 LYS 7 HD1 LYS 7 13.548 3.479 10.035 43 HE2 LYS 7 HE2 LYS 7 11.163 2.969 8.262 44 HE3 LYS 7 HE1 LYS 7 11.150 3.374 9.978 45 HZ1 LYS 7 HZ1 LYS 7 11.083 5.216 7.922 46 H ARG 8 HN ARG 8 17.563 6.238 6.626 47 HA ARG 8 HA ARG 8 16.265 7.934 8.638 48 HB2 ARG 8 HB2 ARG 8 18.794 7.880 8.307 49 HB3 ARG 8 HB1 ARG 8 18.510 8.738 6.800 50 HG2 ARG 8 HG2 ARG 8 19.105 10.304 8.521 51 HG3 ARG 8 HG1 ARG 8 17.421 10.548 8.055 52 HD2 ARG 8 HD2 ARG 8 17.559 10.671 10.444 53 HD3 ARG 8 HD1 ARG 8 16.740 9.172 10.015 54 HE ARG 8 HE ARG 8 19.482 8.649 10.331 55 HH11 ARG 8 HH11 ARG 8 16.677 9.497 12.247 56 HH12 ARG 8 HH12 ARG 8 17.282 8.754 13.688 57 HH21 ARG 8 HH21 ARG 8 20.277 7.679 12.236 58 HH22 ARG 8 HH22 ARG 8 19.328 7.723 13.683 59 H LYS 9 HN LYS 9 17.117 8.079 5.192 60 HA LYS 9 HA LYS 9 15.537 10.300 4.513 61 HB2 LYS 9 HB2 LYS 9 17.350 9.364 3.102 62 HB3 LYS 9 HB1 LYS 9 16.358 7.951 2.785 63 HG2 LYS 9 HG2 LYS 9 16.194 9.324 0.884 64 HG3 LYS 9 HG1 LYS 9 14.668 9.501 1.748 65 HD2 LYS 9 HD2 LYS 9 15.439 11.662 0.975 66 HD3 LYS 9 HD1 LYS 9 15.502 11.603 2.734 67 HE2 LYS 9 HE2 LYS 9 17.498 12.665 1.746 68 HE3 LYS 9 HE1 LYS 9 17.892 11.223 2.676 69 HZ1 LYS 9 HZ1 LYS 9 17.554 11.198 -0.271 70 HZ2 LYS 9 HZ2 LYS 9 18.230 9.992 0.703 71 HZ3 LYS 9 HZ3 LYS 9 19.045 11.456 0.480 72 H SER 10 HN SER 10 14.863 6.826 4.368 73 HA SER 10 HA SER 10 12.348 6.914 3.183 74 HB2 SER 10 HB2 SER 10 13.605 4.842 3.408 75 HB3 SER 10 HB1 SER 10 13.447 4.908 5.162 76 HG SER 10 HG SER 10 11.631 4.110 3.250 77 H ASP 11 HN ASP 11 13.146 6.839 6.664 78 HA ASP 11 HA ASP 11 10.513 6.874 7.595 79 HB2 ASP 11 HB2 ASP 11 13.090 7.783 8.848 80 HB3 ASP 11 HB1 ASP 11 11.559 7.908 9.700 81 H ARG 12 HN ARG 12 12.658 9.593 6.771 82 HA ARG 12 HA ARG 12 11.032 11.639 7.775 83 HB2 ARG 12 HB2 ARG 12 12.873 11.716 5.379 84 HB3 ARG 12 HB1 ARG 12 12.125 13.134 6.100 85 HG2 ARG 12 HG2 ARG 12 13.272 12.268 8.285 86 HG3 ARG 12 HG1 ARG 12 14.305 11.396 7.153 87 HD2 ARG 12 HD2 ARG 12 13.824 14.374 7.144 88 HD3 ARG 12 HD1 ARG 12 15.250 13.577 7.798 89 HE ARG 12 HE ARG 12 14.991 12.774 5.141 90 HH11 ARG 12 HH11 ARG 12 15.608 15.728 6.927 91 HH12 ARG 12 HH12 ARG 12 16.540 16.446 5.658 92 HH21 ARG 12 HH21 ARG 12 16.215 13.740 3.469 93 HH22 ARG 12 HH22 ARG 12 16.879 15.324 3.697 94 H LYS 13 HN LYS 13 11.078 10.274 4.473 95 HA LYS 13 HA LYS 13 8.839 11.807 3.589 96 HB2 LYS 13 HB2 LYS 13 10.326 9.450 2.495 97 HB3 LYS 13 HB1 LYS 13 8.799 9.929 1.768 98 HG2 LYS 13 HG2 LYS 13 9.711 12.153 1.321 99 HG3 LYS 13 HG1 LYS 13 11.243 11.666 2.050 100 HD2 LYS 13 HD2 LYS 13 11.502 9.926 0.351 101 HD3 LYS 13 HD1 LYS 13 9.961 10.393 -0.368 102 HE2 LYS 13 HE2 LYS 13 12.319 12.245 -0.086 103 HE3 LYS 13 HE1 LYS 13 11.987 11.297 -1.532 104 HZ1 LYS 13 HZ1 LYS 13 9.679 12.459 -1.359 105 HZ2 LYS 13 HZ2 LYS 13 10.992 13.280 -2.036 106 HZ3 LYS 13 HZ3 LYS 13 10.526 13.603 -0.443 107 H LYS 14 HN LYS 14 9.215 8.458 4.689 108 HA LYS 14 HA LYS 14 6.697 7.449 4.289 109 HB2 LYS 14 HB2 LYS 14 8.676 6.994 6.514 110 HB3 LYS 14 HB1 LYS 14 7.148 6.130 6.472 111 HG2 LYS 14 HG2 LYS 14 8.773 6.075 4.002 112 HG3 LYS 14 HG1 LYS 14 9.401 5.193 5.392 113 HD2 LYS 14 HD2 LYS 14 8.071 3.723 4.001 114 HD3 LYS 14 HD1 LYS 14 7.280 3.963 5.556 115 HE2 LYS 14 HE2 LYS 14 6.551 5.674 3.210 116 HE3 LYS 14 HE1 LYS 14 5.879 4.051 3.367 117 HZ1 LYS 14 HZ1 LYS 14 5.588 5.882 5.624 118 H LYS 15 HN LYS 15 7.661 9.814 6.709 119 HA LYS 15 HA LYS 15 5.478 9.537 8.451 120 HB2 LYS 15 HB2 LYS 15 7.047 12.041 7.812 121 HB3 LYS 15 HB1 LYS 15 5.972 11.841 9.188 122 HG2 LYS 15 HG2 LYS 15 7.635 9.718 9.505 123 HG3 LYS 15 HG1 LYS 15 8.717 10.908 8.784 124 HD2 LYS 15 HD2 LYS 15 7.036 11.287 11.261 125 HD3 LYS 15 HD1 LYS 15 8.782 11.053 11.209 126 HE2 LYS 15 HE2 LYS 15 8.993 13.153 9.926 127 HE3 LYS 15 HE1 LYS 15 7.253 13.392 10.075 128 HZ1 LYS 15 HZ1 LYS 15 7.517 13.431 12.489 129 HZ2 LYS 15 HZ2 LYS 15 8.426 14.650 11.754 130 HZ3 LYS 15 HZ3 LYS 15 9.190 13.253 12.323 131 H ASN 16 HN ASN 16 5.896 11.651 5.632 132 HA ASN 16 HA ASN 16 3.240 12.728 5.855 133 HB2 ASN 16 HB2 ASN 16 5.070 14.089 4.970 134 HB3 ASN 16 HB1 ASN 16 5.272 12.963 3.632 135 HD21 ASN 16 HD21 ASN 16 4.522 13.802 1.830 136 HD22 ASN 16 HD22 ASN 16 3.084 14.739 1.659 137 H GLN 17 HN GLN 17 4.850 10.523 3.589 138 HA GLN 17 HA GLN 17 2.661 10.083 1.902 139 HB2 GLN 17 HB2 GLN 17 5.281 8.864 2.363 140 HB3 GLN 17 HB1 GLN 17 4.085 7.731 1.766 141 HG2 GLN 17 HG2 GLN 17 5.223 8.620 -0.114 142 HG3 GLN 17 HG1 GLN 17 3.614 9.326 -0.098 143 HE21 GLN 17 HE21 GLN 17 6.091 10.444 2.105 144 HE22 GLN 17 HE22 GLN 17 6.355 11.962 1.343 145 H ASP 18 HN ASP 18 3.824 8.087 4.618 146 HA ASP 18 HA ASP 18 1.431 6.448 4.492 147 HB2 ASP 18 HB2 ASP 18 3.710 6.321 6.475 148 HB3 ASP 18 HB1 ASP 18 2.494 5.079 6.182 149 HN1 NH2 19 HN1 NH2 19 2.990 8.568 6.908 150 HN2 NH2 19 HN2 NH2 19 1.543 8.895 7.794