*HEADER NEUROPEPTIDE INHIBITOR 23-JUL-09 SMS20089 *TITLE SOLUTION STRUCTURE OF NOCICEPTIN ANALOGUE(FORM III) *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 2.7 ! (15) s 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 0.42 assign (resid 5 and name O )(resid 8 and name N ) 2.88 0.3 0.32 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 PHE 1 HN PHE 1 25.658 -8.726 8.659 2 HA PHE 1 HA PHE 1 24.920 -8.498 6.513 3 HB2 PHE 1 HB2 PHE 1 22.293 -8.070 7.932 4 HB3 PHE 1 HB1 PHE 1 22.437 -7.997 6.181 5 HD1 PHE 1 HD1 PHE 1 23.970 -10.335 8.661 6 HD2 PHE 1 HD2 PHE 1 21.355 -9.837 5.339 7 HE1 PHE 1 HE1 PHE 1 23.675 -12.773 8.531 8 HE2 PHE 1 HE2 PHE 1 21.057 -12.275 5.206 9 HZ PHE 1 HZ PHE 1 22.217 -13.746 6.802 10 H GLY 2 HN GLY 2 25.306 -6.863 5.154 11 HA2 GLY 2 HA2 GLY 2 25.274 -4.147 6.178 12 HA3 GLY 2 HA1 GLY 2 25.913 -4.674 4.626 13 H GLY 3 HN GLY 3 23.885 -5.821 3.347 14 HA2 GLY 3 HA2 GLY 3 22.184 -3.592 2.698 15 HA3 GLY 3 HA1 GLY 3 22.187 -5.167 1.920 16 H PHE 4 HN PHE 4 20.026 -3.341 3.028 17 HA PHE 4 HA PHE 4 18.368 -5.430 4.057 18 HB2 PHE 4 HB2 PHE 4 17.803 -4.134 6.188 19 HB3 PHE 4 HB1 PHE 4 19.320 -5.019 6.166 20 HD1 PHE 4 HD2 PHE 4 18.048 -1.600 5.335 21 HD2 PHE 4 HD1 PHE 4 21.159 -3.962 7.022 22 HE1 PHE 4 HE2 PHE 4 19.246 0.446 5.980 23 HE2 PHE 4 HE1 PHE 4 22.360 -1.917 7.677 24 HZ PHE 4 HZ PHE 4 21.404 0.291 7.154 25 H THR 5 HN THR 5 16.185 -4.976 3.933 26 HA THR 5 HA THR 5 15.509 -2.730 2.241 27 HB THR 5 HB THR 5 13.264 -3.736 2.127 28 HG1 THR 5 HG1 THR 5 12.729 -4.907 3.810 29 HG21 THR 5 HG21 THR 5 13.891 -5.811 0.999 30 HG22 THR 5 HG22 THR 5 15.482 -5.751 1.753 31 HG23 THR 5 HG23 THR 5 15.013 -4.514 0.589 32 H GLY 6 HN GLY 6 16.291 -1.809 4.783 33 HA2 GLY 6 HA2 GLY 6 14.250 -1.378 6.633 34 HA3 GLY 6 HA1 GLY 6 15.628 -0.314 6.393 35 H LYS 7 HN LYS 7 15.092 0.437 3.726 36 HA LYS 7 HA LYS 7 13.387 2.627 4.088 37 HB2 LYS 7 HB2 LYS 7 15.056 2.841 2.441 38 HB3 LYS 7 HB1 LYS 7 14.605 1.332 1.662 39 HG2 LYS 7 HG2 LYS 7 13.960 3.221 0.301 40 HG3 LYS 7 HG1 LYS 7 12.533 2.358 0.873 41 HD2 LYS 7 HD2 LYS 7 12.499 4.085 2.776 42 HD3 LYS 7 HD1 LYS 7 13.609 5.016 1.765 43 HE2 LYS 7 HE2 LYS 7 11.349 5.754 1.358 44 HE3 LYS 7 HE1 LYS 7 11.953 4.914 -0.072 45 HZ1 LYS 7 HZ1 LYS 7 10.709 2.917 1.010 46 H ARG 8 HN ARG 8 12.780 -0.561 2.661 47 HA ARG 8 HA ARG 8 10.273 -0.002 1.536 48 HB2 ARG 8 HB2 ARG 8 11.604 -2.525 2.444 49 HB3 ARG 8 HB1 ARG 8 9.923 -2.556 1.929 50 HG2 ARG 8 HG2 ARG 8 10.589 -1.597 -0.234 51 HG3 ARG 8 HG1 ARG 8 12.275 -1.639 0.286 52 HD2 ARG 8 HD2 ARG 8 12.271 -4.015 0.384 53 HD3 ARG 8 HD1 ARG 8 10.519 -4.085 0.199 54 HE ARG 8 HE ARG 8 10.832 -4.045 -2.048 55 HH11 ARG 8 HH11 ARG 8 13.706 -2.675 -0.580 56 HH12 ARG 8 HH12 ARG 8 14.484 -2.377 -2.098 57 HH21 ARG 8 HH21 ARG 8 11.867 -3.659 -4.037 58 HH22 ARG 8 HH22 ARG 8 13.442 -2.938 -4.060 59 H LYS 9 HN LYS 9 11.136 -1.126 4.779 60 HA LYS 9 HA LYS 9 8.620 -1.702 5.763 61 HB2 LYS 9 HB2 LYS 9 10.879 -0.362 7.259 62 HB3 LYS 9 HB1 LYS 9 9.491 -1.141 8.005 63 HG2 LYS 9 HG2 LYS 9 10.207 -3.265 6.870 64 HG3 LYS 9 HG1 LYS 9 11.692 -2.431 6.416 65 HD2 LYS 9 HD2 LYS 9 10.720 -2.750 9.255 66 HD3 LYS 9 HD1 LYS 9 11.880 -3.826 8.478 67 HE2 LYS 9 HE2 LYS 9 13.160 -2.299 9.736 68 HE3 LYS 9 HE1 LYS 9 13.305 -1.780 8.060 69 HZ1 LYS 9 HZ1 LYS 9 12.660 -0.175 10.119 70 HZ2 LYS 9 HZ2 LYS 9 11.130 -0.538 9.498 71 HZ3 LYS 9 HZ3 LYS 9 12.305 0.156 8.499 72 H SER 10 HN SER 10 10.248 1.457 5.725 73 HA SER 10 HA SER 10 8.129 2.885 6.931 74 HB2 SER 10 HB2 SER 10 10.415 3.748 6.909 75 HB3 SER 10 HB1 SER 10 10.363 3.887 5.152 76 HG SER 10 HG SER 10 9.152 5.632 5.312 77 H ASP 11 HN ASP 11 9.119 2.682 3.503 78 HA ASP 11 HA ASP 11 6.975 4.231 2.529 79 HB2 ASP 11 HB2 ASP 11 8.726 2.209 1.126 80 HB3 ASP 11 HB1 ASP 11 7.564 3.243 0.299 81 H ARG 12 HN ARG 12 7.317 0.728 2.983 82 HA ARG 12 HA ARG 12 5.001 -0.063 1.626 83 HB2 ARG 12 HB2 ARG 12 6.759 -1.622 2.445 84 HB3 ARG 12 HB1 ARG 12 6.179 -1.366 4.085 85 HG2 ARG 12 HG2 ARG 12 4.330 -2.356 1.948 86 HG3 ARG 12 HG1 ARG 12 5.412 -3.460 2.795 87 HD2 ARG 12 HD2 ARG 12 3.376 -1.653 4.100 88 HD3 ARG 12 HD1 ARG 12 3.179 -3.381 3.819 89 HE ARG 12 HE ARG 12 4.606 -2.156 5.949 90 HH11 ARG 12 HH11 ARG 12 4.593 -4.976 3.874 91 HH12 ARG 12 HH12 ARG 12 5.529 -5.938 4.966 92 HH21 ARG 12 HH21 ARG 12 5.845 -3.438 7.386 93 HH22 ARG 12 HH22 ARG 12 6.231 -5.070 6.961 94 H LYS 13 HN LYS 13 5.431 0.736 5.072 95 HA LYS 13 HA LYS 13 2.748 0.392 5.829 96 HB2 LYS 13 HB2 LYS 13 4.869 2.215 6.980 97 HB3 LYS 13 HB1 LYS 13 3.308 1.925 7.733 98 HG2 LYS 13 HG2 LYS 13 5.435 -0.142 7.213 99 HG3 LYS 13 HG1 LYS 13 5.045 0.588 8.771 100 HD2 LYS 13 HD2 LYS 13 2.747 -0.349 8.565 101 HD3 LYS 13 HD1 LYS 13 3.259 -1.174 7.091 102 HE2 LYS 13 HE2 LYS 13 5.062 -2.268 8.456 103 HE3 LYS 13 HE1 LYS 13 4.298 -1.587 9.889 104 HZ1 LYS 13 HZ1 LYS 13 3.666 -3.932 9.315 105 HZ2 LYS 13 HZ2 LYS 13 2.844 -3.316 7.972 106 HZ3 LYS 13 HZ3 LYS 13 2.370 -2.866 9.532 107 H LYS 14 HN LYS 14 4.452 3.131 4.417 108 HA LYS 14 HA LYS 14 2.434 5.062 4.781 109 HB2 LYS 14 HB2 LYS 14 4.684 5.749 4.286 110 HB3 LYS 14 HB1 LYS 14 4.677 4.864 2.772 111 HG2 LYS 14 HG2 LYS 14 4.426 7.065 2.112 112 HG3 LYS 14 HG1 LYS 14 2.778 6.450 2.083 113 HD2 LYS 14 HD2 LYS 14 3.964 7.973 4.400 114 HD3 LYS 14 HD1 LYS 14 3.053 8.730 3.097 115 HE2 LYS 14 HE2 LYS 14 2.049 6.674 5.062 116 HE3 LYS 14 HE1 LYS 14 1.602 8.375 4.984 117 HZ1 LYS 14 HZ1 LYS 14 1.027 6.687 2.669 118 H LYS 15 HN LYS 15 3.300 3.316 1.764 119 HA LYS 15 HA LYS 15 1.102 4.222 0.302 120 HB2 LYS 15 HB2 LYS 15 1.518 2.331 -1.241 121 HB3 LYS 15 HB1 LYS 15 2.960 3.256 -0.864 122 HG2 LYS 15 HG2 LYS 15 3.781 1.535 0.567 123 HG3 LYS 15 HG1 LYS 15 2.253 0.656 0.475 124 HD2 LYS 15 HD2 LYS 15 2.595 0.173 -1.847 125 HD3 LYS 15 HD1 LYS 15 4.003 1.232 -1.912 126 HE2 LYS 15 HE2 LYS 15 3.883 -1.175 -0.114 127 HE3 LYS 15 HE1 LYS 15 4.432 -1.277 -1.786 128 HZ1 LYS 15 HZ1 LYS 15 6.112 -0.878 0.156 129 HZ2 LYS 15 HZ2 LYS 15 5.651 0.738 -0.034 130 HZ3 LYS 15 HZ3 LYS 15 6.324 -0.107 -1.334 131 H ASN 16 HN ASN 16 1.399 1.378 2.378 132 HA ASN 16 HA ASN 16 -1.136 0.284 1.671 133 HB2 ASN 16 HB2 ASN 16 0.742 -0.221 3.968 134 HB3 ASN 16 HB1 ASN 16 -0.818 -1.028 3.850 135 HD21 ASN 16 HD21 ASN 16 -0.702 -2.973 3.013 136 HD22 ASN 16 HD22 ASN 16 0.420 -3.504 1.811 137 H GLN 17 HN GLN 17 -0.043 2.271 4.410 138 HA GLN 17 HA GLN 17 -2.546 2.314 5.740 139 HB2 GLN 17 HB2 GLN 17 -0.334 2.806 6.796 140 HB3 GLN 17 HB1 GLN 17 -0.313 4.340 5.942 141 HG2 GLN 17 HG2 GLN 17 -2.441 3.533 7.912 142 HG3 GLN 17 HG1 GLN 17 -1.013 4.478 8.323 143 HE21 GLN 17 HE21 GLN 17 -4.191 4.704 7.652 144 HE22 GLN 17 HE22 GLN 17 -4.257 6.319 7.041 145 H ASP 18 HN ASP 18 -0.925 4.864 3.828 146 HA ASP 18 HA ASP 18 -3.157 6.610 3.837 147 HB2 ASP 18 HB2 ASP 18 -0.895 6.560 1.825 148 HB3 ASP 18 HB1 ASP 18 -1.945 7.923 2.200 149 HN1 NH2 19 HN1 NH2 19 -1.808 4.703 1.137 150 HN2 NH2 19 HN2 NH2 19 -3.309 4.513 0.303 Start of MODEL 2 1 H1 PHE 1 HN PHE 1 22.408 -7.839 11.786 2 HA PHE 1 HA PHE 1 24.053 -8.736 9.517 3 HB2 PHE 1 HB2 PHE 1 21.975 -9.037 8.208 4 HB3 PHE 1 HB1 PHE 1 22.049 -10.107 9.601 5 HD1 PHE 1 HD1 PHE 1 20.610 -6.870 8.459 6 HD2 PHE 1 HD2 PHE 1 20.283 -10.189 11.104 7 HE1 PHE 1 HE1 PHE 1 18.407 -6.061 9.197 8 HE2 PHE 1 HE2 PHE 1 18.078 -9.386 11.843 9 HZ PHE 1 HZ PHE 1 17.138 -7.320 10.889 10 H GLY 2 HN GLY 2 24.402 -7.302 7.864 11 HA2 GLY 2 HA2 GLY 2 24.225 -4.547 8.443 12 HA3 GLY 2 HA1 GLY 2 24.656 -5.240 6.887 13 H GLY 3 HN GLY 3 22.715 -3.046 8.068 14 HA2 GLY 3 HA2 GLY 3 20.106 -3.741 7.244 15 HA3 GLY 3 HA1 GLY 3 20.711 -2.106 7.459 16 H PHE 4 HN PHE 4 18.987 -3.465 5.359 17 HA PHE 4 HA PHE 4 20.081 -2.059 3.117 18 HB2 PHE 4 HB2 PHE 4 21.394 -4.164 3.037 19 HB3 PHE 4 HB1 PHE 4 19.893 -5.073 2.916 20 HD1 PHE 4 HD1 PHE 4 21.282 -2.042 1.222 21 HD2 PHE 4 HD2 PHE 4 19.546 -5.906 0.816 22 HE1 PHE 4 HE1 PHE 4 21.336 -1.804 -1.225 23 HE2 PHE 4 HE2 PHE 4 19.598 -5.674 -1.632 24 HZ PHE 4 HZ PHE 4 20.493 -3.622 -2.656 25 H THR 5 HN THR 5 18.609 -1.701 1.497 26 HA THR 5 HA THR 5 16.567 -1.239 0.653 27 HB THR 5 HB THR 5 16.896 -3.547 -0.169 28 HG1 THR 5 HG1 THR 5 15.019 -3.298 -1.098 29 HG21 THR 5 HG21 THR 5 15.283 -5.259 0.949 30 HG22 THR 5 HG22 THR 5 15.474 -4.238 2.373 31 HG23 THR 5 HG23 THR 5 16.885 -4.999 1.638 32 H GLY 6 HN GLY 6 16.809 -0.693 3.485 33 HA2 GLY 6 HA2 GLY 6 14.529 -1.488 4.943 34 HA3 GLY 6 HA1 GLY 6 15.491 -0.049 5.251 35 H LYS 7 HN LYS 7 15.057 1.067 2.609 36 HA LYS 7 HA LYS 7 12.905 2.730 3.040 37 HB2 LYS 7 HB2 LYS 7 14.613 3.310 1.458 38 HB3 LYS 7 HB1 LYS 7 14.255 1.902 0.470 39 HG2 LYS 7 HG2 LYS 7 13.393 3.870 -0.592 40 HG3 LYS 7 HG1 LYS 7 12.050 2.863 -0.054 41 HD2 LYS 7 HD2 LYS 7 12.106 4.352 2.068 42 HD3 LYS 7 HD1 LYS 7 13.033 5.465 1.058 43 HE2 LYS 7 HE2 LYS 7 10.685 6.050 0.985 44 HE3 LYS 7 HE1 LYS 7 11.205 5.455 -0.593 45 HZ1 LYS 7 HZ1 LYS 7 10.223 3.233 0.348 46 H ARG 8 HN ARG 8 12.949 -0.390 1.368 47 HA ARG 8 HA ARG 8 10.428 -0.264 0.159 48 HB2 ARG 8 HB2 ARG 8 12.009 -2.622 1.181 49 HB3 ARG 8 HB1 ARG 8 10.507 -2.792 0.287 50 HG2 ARG 8 HG2 ARG 8 12.951 -1.382 -0.762 51 HG3 ARG 8 HG1 ARG 8 12.549 -3.068 -1.090 52 HD2 ARG 8 HD2 ARG 8 10.880 -0.661 -1.817 53 HD3 ARG 8 HD1 ARG 8 11.845 -1.626 -2.929 54 HE ARG 8 HE ARG 8 9.221 -2.193 -2.062 55 HH11 ARG 8 HH11 ARG 8 12.244 -3.797 -2.814 56 HH12 ARG 8 HH12 ARG 8 11.492 -5.318 -3.153 57 HH21 ARG 8 HH21 ARG 8 8.240 -4.202 -2.515 58 HH22 ARG 8 HH22 ARG 8 9.222 -5.547 -2.991 59 H LYS 9 HN LYS 9 11.348 -1.391 3.388 60 HA LYS 9 HA LYS 9 8.778 -2.280 4.160 61 HB2 LYS 9 HB2 LYS 9 10.862 -2.962 5.298 62 HB3 LYS 9 HB1 LYS 9 11.052 -1.326 5.910 63 HG2 LYS 9 HG2 LYS 9 10.162 -2.724 7.644 64 HG3 LYS 9 HG1 LYS 9 8.925 -1.574 7.141 65 HD2 LYS 9 HD2 LYS 9 7.945 -3.769 7.444 66 HD3 LYS 9 HD1 LYS 9 7.900 -3.321 5.738 67 HE2 LYS 9 HE2 LYS 9 9.856 -4.704 5.306 68 HE3 LYS 9 HE1 LYS 9 9.963 -5.114 7.016 69 HZ1 LYS 9 HZ1 LYS 9 8.899 -6.885 5.814 70 HZ2 LYS 9 HZ2 LYS 9 7.748 -5.828 5.171 71 HZ3 LYS 9 HZ3 LYS 9 7.761 -6.154 6.830 72 H SER 10 HN SER 10 10.437 0.822 4.608 73 HA SER 10 HA SER 10 8.521 2.037 6.259 74 HB2 SER 10 HB2 SER 10 10.442 3.331 4.313 75 HB3 SER 10 HB1 SER 10 9.577 4.170 5.600 76 HG SER 10 HG SER 10 11.744 2.431 5.743 77 H ASP 11 HN ASP 11 8.951 2.360 2.729 78 HA ASP 11 HA ASP 11 6.674 4.006 2.374 79 HB2 ASP 11 HB2 ASP 11 8.289 2.368 0.422 80 HB3 ASP 11 HB1 ASP 11 6.962 3.415 -0.068 81 H ARG 12 HN ARG 12 7.160 0.520 1.841 82 HA ARG 12 HA ARG 12 4.676 -0.087 0.766 83 HB2 ARG 12 HB2 ARG 12 6.606 -1.658 0.946 84 HB3 ARG 12 HB1 ARG 12 6.250 -1.840 2.659 85 HG2 ARG 12 HG2 ARG 12 4.085 -2.795 2.138 86 HG3 ARG 12 HG1 ARG 12 4.369 -2.546 0.415 87 HD2 ARG 12 HD2 ARG 12 6.348 -4.040 0.585 88 HD3 ARG 12 HD1 ARG 12 5.919 -4.357 2.265 89 HE ARG 12 HE ARG 12 4.389 -5.859 1.512 90 HH11 ARG 12 HH11 ARG 12 5.034 -3.618 -1.107 91 HH12 ARG 12 HH12 ARG 12 3.982 -4.428 -2.218 92 HH21 ARG 12 HH21 ARG 12 3.007 -6.915 0.039 93 HH22 ARG 12 HH22 ARG 12 2.836 -6.296 -1.570 94 H LYS 13 HN LYS 13 5.626 0.065 4.187 95 HA LYS 13 HA LYS 13 3.057 -0.648 5.185 96 HB2 LYS 13 HB2 LYS 13 5.164 -0.898 6.486 97 HB3 LYS 13 HB1 LYS 13 5.278 0.852 6.588 98 HG2 LYS 13 HG2 LYS 13 4.361 0.324 8.624 99 HG3 LYS 13 HG1 LYS 13 2.921 0.681 7.674 100 HD2 LYS 13 HD2 LYS 13 4.026 -2.090 8.143 101 HD3 LYS 13 HD1 LYS 13 2.719 -1.365 9.078 102 HE2 LYS 13 HE2 LYS 13 2.691 -1.947 6.117 103 HE3 LYS 13 HE1 LYS 13 1.844 -2.853 7.365 104 HZ1 LYS 13 HZ1 LYS 13 0.211 -1.471 6.564 105 HZ2 LYS 13 HZ2 LYS 13 1.259 -0.170 6.313 106 HZ3 LYS 13 HZ3 LYS 13 0.775 -0.572 7.880 107 H LYS 14 HN LYS 14 4.690 2.419 4.545 108 HA LYS 14 HA LYS 14 2.832 4.145 5.718 109 HB2 LYS 14 HB2 LYS 14 5.020 4.932 5.042 110 HB3 LYS 14 HB1 LYS 14 4.663 4.588 3.356 111 HG2 LYS 14 HG2 LYS 14 4.508 6.966 3.825 112 HG3 LYS 14 HG1 LYS 14 2.941 6.308 3.354 113 HD2 LYS 14 HD2 LYS 14 2.516 6.067 5.882 114 HD3 LYS 14 HD1 LYS 14 3.887 7.160 6.074 115 HE2 LYS 14 HE2 LYS 14 1.857 8.449 6.094 116 HE3 LYS 14 HE1 LYS 14 2.732 8.786 4.599 117 HZ1 LYS 14 HZ1 LYS 14 1.153 7.141 3.546 118 H LYS 15 HN LYS 15 2.949 2.823 2.425 119 HA LYS 15 HA LYS 15 0.876 4.291 1.287 120 HB2 LYS 15 HB2 LYS 15 1.758 1.455 0.742 121 HB3 LYS 15 HB1 LYS 15 0.598 2.318 -0.252 122 HG2 LYS 15 HG2 LYS 15 3.470 3.086 0.210 123 HG3 LYS 15 HG1 LYS 15 2.798 2.375 -1.254 124 HD2 LYS 15 HD2 LYS 15 1.893 5.020 -0.126 125 HD3 LYS 15 HD1 LYS 15 3.179 4.866 -1.321 126 HE2 LYS 15 HE2 LYS 15 1.207 5.373 -2.523 127 HE3 LYS 15 HE1 LYS 15 1.523 3.661 -2.787 128 HZ1 LYS 15 HZ1 LYS 15 -0.329 3.058 -1.674 129 HZ2 LYS 15 HZ2 LYS 15 -0.851 4.605 -2.104 130 HZ3 LYS 15 HZ3 LYS 15 -0.231 4.326 -0.557 131 H ASN 16 HN ASN 16 0.751 1.327 3.195 132 HA ASN 16 HA ASN 16 -2.050 0.916 2.885 133 HB2 ASN 16 HB2 ASN 16 -0.147 -0.127 4.988 134 HB3 ASN 16 HB1 ASN 16 -1.790 -0.698 4.749 135 HD21 ASN 16 HD21 ASN 16 -1.083 -0.216 1.699 136 HD22 ASN 16 HD22 ASN 16 -0.297 -1.695 1.290 137 H GLN 17 HN GLN 17 -0.061 2.458 5.381 138 HA GLN 17 HA GLN 17 -2.087 2.920 7.258 139 HB2 GLN 17 HB2 GLN 17 0.284 3.143 7.808 140 HB3 GLN 17 HB1 GLN 17 0.420 4.525 6.730 141 HG2 GLN 17 HG2 GLN 17 0.302 5.207 9.064 142 HG3 GLN 17 HG1 GLN 17 -1.076 5.807 8.144 143 HE21 GLN 17 HE21 GLN 17 -2.955 5.630 9.131 144 HE22 GLN 17 HE22 GLN 17 -3.374 4.449 10.322 145 H ASP 18 HN ASP 18 -0.795 5.132 4.774 146 HA ASP 18 HA ASP 18 -2.814 7.107 5.292 147 HB2 ASP 18 HB2 ASP 18 -0.873 6.897 2.978 148 HB3 ASP 18 HB1 ASP 18 -1.853 8.307 3.372 149 HN1 NH2 19 HN1 NH2 19 -2.122 5.064 2.450 150 HN2 NH2 19 HN2 NH2 19 -3.750 5.030 1.871 Start of MODEL 3 1 H1 PHE 1 HN PHE 1 25.286 1.805 6.657 2 HA PHE 1 HA PHE 1 24.484 -0.402 6.911 3 HB2 PHE 1 HB2 PHE 1 22.654 1.248 7.141 4 HB3 PHE 1 HB1 PHE 1 22.312 1.094 5.421 5 HD1 PHE 1 HD2 PHE 1 23.020 -1.482 8.026 6 HD2 PHE 1 HD1 PHE 1 20.244 0.103 5.217 7 HE1 PHE 1 HE2 PHE 1 21.480 -3.338 8.507 8 HE2 PHE 1 HE1 PHE 1 18.697 -1.749 5.695 9 HZ PHE 1 HZ PHE 1 19.315 -3.473 7.341 10 H GLY 2 HN GLY 2 24.314 -2.393 6.011 11 HA2 GLY 2 HA2 GLY 2 25.136 -2.752 3.306 12 HA3 GLY 2 HA1 GLY 2 24.648 -4.020 4.419 13 H GLY 3 HN GLY 3 23.084 -5.203 3.535 14 HA2 GLY 3 HA2 GLY 3 21.453 -4.448 1.399 15 HA3 GLY 3 HA1 GLY 3 21.124 -5.784 2.491 16 H PHE 4 HN PHE 4 19.596 -3.366 1.195 17 HA PHE 4 HA PHE 4 18.574 -1.797 3.282 18 HB2 PHE 4 HB2 PHE 4 16.732 -1.246 1.728 19 HB3 PHE 4 HB1 PHE 4 18.312 -1.125 0.967 20 HD1 PHE 4 HD2 PHE 4 15.462 -3.494 1.377 21 HD2 PHE 4 HD1 PHE 4 18.665 -2.137 -1.077 22 HE1 PHE 4 HE2 PHE 4 14.693 -4.968 -0.436 23 HE2 PHE 4 HE1 PHE 4 17.897 -3.604 -2.895 24 HZ PHE 4 HZ PHE 4 15.911 -5.024 -2.576 25 H THR 5 HN THR 5 16.763 -1.918 4.551 26 HA THR 5 HA THR 5 14.977 -4.191 4.405 27 HB THR 5 HB THR 5 16.665 -3.787 6.887 28 HG1 THR 5 HG1 THR 5 17.976 -4.987 5.691 29 HG21 THR 5 HG21 THR 5 14.376 -5.626 6.235 30 HG22 THR 5 HG22 THR 5 14.557 -4.541 7.614 31 HG23 THR 5 HG23 THR 5 15.541 -6.001 7.506 32 H GLY 6 HN GLY 6 16.052 -1.648 6.676 33 HA2 GLY 6 HA2 GLY 6 13.578 -1.130 7.855 34 HA3 GLY 6 HA1 GLY 6 14.889 0.034 7.724 35 H LYS 7 HN LYS 7 14.900 -0.013 4.802 36 HA LYS 7 HA LYS 7 13.015 2.041 4.341 37 HB2 LYS 7 HB2 LYS 7 15.076 2.088 3.129 38 HB3 LYS 7 HB1 LYS 7 14.791 0.485 2.466 39 HG2 LYS 7 HG2 LYS 7 14.394 2.176 0.785 40 HG3 LYS 7 HG1 LYS 7 12.886 1.357 1.193 41 HD2 LYS 7 HD2 LYS 7 12.588 3.320 2.877 42 HD3 LYS 7 HD1 LYS 7 13.779 4.135 1.862 43 HE2 LYS 7 HE2 LYS 7 11.609 4.748 1.079 44 HE3 LYS 7 HE1 LYS 7 12.321 3.652 -0.105 45 HZ1 LYS 7 HZ1 LYS 7 10.924 1.879 0.974 46 H ARG 8 HN ARG 8 13.092 -1.388 3.330 47 HA ARG 8 HA ARG 8 10.774 -1.162 1.724 48 HB2 ARG 8 HB2 ARG 8 10.693 -3.662 1.797 49 HB3 ARG 8 HB1 ARG 8 12.196 -2.973 1.221 50 HG2 ARG 8 HG2 ARG 8 12.809 -4.775 2.567 51 HG3 ARG 8 HG1 ARG 8 13.102 -3.351 3.554 52 HD2 ARG 8 HD2 ARG 8 12.029 -5.225 4.781 53 HD3 ARG 8 HD1 ARG 8 11.094 -3.740 4.812 54 HE ARG 8 HE ARG 8 9.407 -4.863 3.785 55 HH11 ARG 8 HH11 ARG 8 12.383 -6.594 3.121 56 HH12 ARG 8 HH12 ARG 8 11.593 -7.855 2.237 57 HH21 ARG 8 HH21 ARG 8 8.378 -6.531 2.623 58 HH22 ARG 8 HH22 ARG 8 9.323 -7.819 1.954 59 H LYS 9 HN LYS 9 11.159 -1.847 5.152 60 HA LYS 9 HA LYS 9 8.418 -2.639 5.468 61 HB2 LYS 9 HB2 LYS 9 8.864 -2.631 7.868 62 HB3 LYS 9 HB1 LYS 9 10.113 -3.500 6.995 63 HG2 LYS 9 HG2 LYS 9 11.358 -2.311 8.499 64 HG3 LYS 9 HG1 LYS 9 11.382 -1.225 7.113 65 HD2 LYS 9 HD2 LYS 9 9.590 0.099 8.091 66 HD3 LYS 9 HD1 LYS 9 9.479 -1.022 9.446 67 HE2 LYS 9 HE2 LYS 9 11.756 -0.457 10.112 68 HE3 LYS 9 HE1 LYS 9 11.893 0.642 8.741 69 HZ1 LYS 9 HZ1 LYS 9 11.386 1.859 10.741 70 HZ2 LYS 9 HZ2 LYS 9 10.009 0.917 11.021 71 HZ3 LYS 9 HZ3 LYS 9 10.069 1.949 9.683 72 H SER 10 HN SER 10 10.227 0.363 5.795 73 HA SER 10 HA SER 10 8.155 1.846 7.051 74 HB2 SER 10 HB2 SER 10 10.535 2.783 5.433 75 HB3 SER 10 HB1 SER 10 9.484 3.839 6.378 76 HG SER 10 HG SER 10 10.993 3.393 7.822 77 H ASP 11 HN ASP 11 9.224 1.628 3.658 78 HA ASP 11 HA ASP 11 7.296 3.416 2.642 79 HB2 ASP 11 HB2 ASP 11 8.911 1.246 1.312 80 HB3 ASP 11 HB1 ASP 11 7.801 2.281 0.419 81 H ARG 12 HN ARG 12 7.246 -0.113 3.022 82 HA ARG 12 HA ARG 12 4.853 -0.601 1.644 83 HB2 ARG 12 HB2 ARG 12 6.236 -2.067 3.876 84 HB3 ARG 12 HB1 ARG 12 4.713 -2.638 3.210 85 HG2 ARG 12 HG2 ARG 12 5.711 -2.879 1.026 86 HG3 ARG 12 HG1 ARG 12 7.226 -2.192 1.610 87 HD2 ARG 12 HD2 ARG 12 7.328 -4.638 1.478 88 HD3 ARG 12 HD1 ARG 12 7.514 -4.064 3.134 89 HE ARG 12 HE ARG 12 5.656 -5.252 3.681 90 HH11 ARG 12 HH11 ARG 12 5.553 -4.679 0.223 91 HH12 ARG 12 HH12 ARG 12 4.083 -5.565 0.000 92 HH21 ARG 12 HH21 ARG 12 3.726 -6.418 3.375 93 HH22 ARG 12 HH22 ARG 12 3.046 -6.553 1.786 94 H LYS 13 HN LYS 13 5.403 0.134 5.079 95 HA LYS 13 HA LYS 13 2.689 -0.090 5.852 96 HB2 LYS 13 HB2 LYS 13 4.975 1.415 7.131 97 HB3 LYS 13 HB1 LYS 13 3.400 1.189 7.879 98 HG2 LYS 13 HG2 LYS 13 5.285 -1.021 7.084 99 HG3 LYS 13 HG1 LYS 13 5.067 -0.395 8.718 100 HD2 LYS 13 HD2 LYS 13 2.726 -1.093 8.678 101 HD3 LYS 13 HD1 LYS 13 2.926 -1.694 7.031 102 HE2 LYS 13 HE2 LYS 13 4.388 -2.705 9.469 103 HE3 LYS 13 HE1 LYS 13 3.029 -3.504 8.682 104 HZ1 LYS 13 HZ1 LYS 13 5.773 -3.113 7.648 105 HZ2 LYS 13 HZ2 LYS 13 4.485 -3.495 6.619 106 HZ3 LYS 13 HZ3 LYS 13 4.923 -4.561 7.857 107 H LYS 14 HN LYS 14 4.677 2.744 5.015 108 HA LYS 14 HA LYS 14 2.649 4.666 5.414 109 HB2 LYS 14 HB2 LYS 14 5.248 4.920 5.045 110 HB3 LYS 14 HB1 LYS 14 4.790 5.078 3.358 111 HG2 LYS 14 HG2 LYS 14 3.949 6.843 5.649 112 HG3 LYS 14 HG1 LYS 14 5.010 7.263 4.306 113 HD2 LYS 14 HD2 LYS 14 2.086 6.554 4.066 114 HD3 LYS 14 HD1 LYS 14 2.742 8.188 4.049 115 HE2 LYS 14 HE2 LYS 14 3.603 7.976 1.946 116 HE3 LYS 14 HE1 LYS 14 3.860 6.240 2.108 117 HZ1 LYS 14 HZ1 LYS 14 1.923 6.044 0.944 118 H LYS 15 HN LYS 15 3.765 3.004 2.474 119 HA LYS 15 HA LYS 15 2.157 4.212 0.582 120 HB2 LYS 15 HB2 LYS 15 3.949 2.599 0.060 121 HB3 LYS 15 HB1 LYS 15 2.952 1.296 0.694 122 HG2 LYS 15 HG2 LYS 15 1.303 1.699 -1.059 123 HG3 LYS 15 HG1 LYS 15 2.292 3.018 -1.689 124 HD2 LYS 15 HD2 LYS 15 4.109 1.441 -2.137 125 HD3 LYS 15 HD1 LYS 15 3.125 0.122 -1.500 126 HE2 LYS 15 HE2 LYS 15 2.439 1.828 -3.892 127 HE3 LYS 15 HE1 LYS 15 3.104 0.197 -3.957 128 HZ1 LYS 15 HZ1 LYS 15 0.435 1.043 -3.002 129 HZ2 LYS 15 HZ2 LYS 15 1.077 -0.475 -2.627 130 HZ3 LYS 15 HZ3 LYS 15 0.809 -0.047 -4.240 131 H ASN 16 HN ASN 16 1.391 1.534 2.753 132 HA ASN 16 HA ASN 16 -1.163 0.939 1.711 133 HB2 ASN 16 HB2 ASN 16 0.095 -0.565 3.230 134 HB3 ASN 16 HB1 ASN 16 -0.162 0.574 4.546 135 HD21 ASN 16 HD21 ASN 16 -1.254 -2.207 3.175 136 HD22 ASN 16 HD22 ASN 16 -2.862 -2.226 3.805 137 H GLN 17 HN GLN 17 -0.095 3.130 4.281 138 HA GLN 17 HA GLN 17 -2.643 3.957 5.144 139 HB2 GLN 17 HB2 GLN 17 -0.576 4.303 6.440 140 HB3 GLN 17 HB1 GLN 17 -0.022 5.463 5.244 141 HG2 GLN 17 HG2 GLN 17 -2.549 5.812 6.834 142 HG3 GLN 17 HG1 GLN 17 -0.981 6.427 7.351 143 HE21 GLN 17 HE21 GLN 17 -3.767 7.343 5.994 144 HE22 GLN 17 HE22 GLN 17 -3.222 8.654 5.008 145 H ASP 18 HN ASP 18 -0.394 5.427 2.801 146 HA ASP 18 HA ASP 18 -1.954 7.668 2.162 147 HB2 ASP 18 HB2 ASP 18 -0.072 6.202 0.296 148 HB3 ASP 18 HB1 ASP 18 -0.597 7.875 0.154 149 HN1 NH2 19 HN1 NH2 19 -1.716 4.550 0.454 150 HN2 NH2 19 HN2 NH2 19 -3.239 4.682 -0.352 Start of MODEL 4 1 H1 PHE 1 HN PHE 1 13.756 -10.226 15.175 2 HA PHE 1 HA PHE 1 15.165 -8.871 14.000 3 HB2 PHE 1 HB2 PHE 1 16.740 -11.446 14.108 4 HB3 PHE 1 HB1 PHE 1 17.419 -9.931 13.523 5 HD1 PHE 1 HD1 PHE 1 15.418 -11.065 16.479 6 HD2 PHE 1 HD2 PHE 1 18.733 -8.824 15.022 7 HE1 PHE 1 HE1 PHE 1 15.995 -10.426 18.784 8 HE2 PHE 1 HE2 PHE 1 19.315 -8.185 17.323 9 HZ PHE 1 HZ PHE 1 17.946 -8.986 19.208 10 H GLY 2 HN GLY 2 13.223 -9.447 12.334 11 HA2 GLY 2 HA2 GLY 2 13.840 -10.863 9.982 12 HA3 GLY 2 HA1 GLY 2 12.625 -9.603 10.125 13 H GLY 3 HN GLY 3 14.822 -10.342 8.098 14 HA2 GLY 3 HA2 GLY 3 16.648 -8.146 8.067 15 HA3 GLY 3 HA1 GLY 3 16.358 -9.275 6.755 16 H PHE 4 HN PHE 4 15.975 -8.112 4.990 17 HA PHE 4 HA PHE 4 14.956 -6.737 3.506 18 HB2 PHE 4 HB2 PHE 4 12.911 -7.089 5.560 19 HB3 PHE 4 HB1 PHE 4 12.772 -5.552 4.716 20 HD1 PHE 4 HD2 PHE 4 13.665 -9.028 3.653 21 HD2 PHE 4 HD1 PHE 4 11.152 -5.633 3.105 22 HE1 PHE 4 HE2 PHE 4 12.550 -10.159 1.776 23 HE2 PHE 4 HE1 PHE 4 10.035 -6.758 1.227 24 HZ PHE 4 HZ PHE 4 10.732 -9.025 0.560 25 H THR 5 HN THR 5 15.239 -4.680 2.842 26 HA THR 5 HA THR 5 16.757 -2.923 4.453 27 HB THR 5 HB THR 5 16.538 -1.301 2.615 28 HG1 THR 5 HG1 THR 5 14.734 -1.414 1.521 29 HG21 THR 5 HG21 THR 5 18.165 -3.182 2.469 30 HG22 THR 5 HG22 THR 5 17.631 -2.587 0.897 31 HG23 THR 5 HG23 THR 5 16.971 -4.089 1.542 32 H GLY 6 HN GLY 6 16.209 -1.283 5.748 33 HA2 GLY 6 HA2 GLY 6 13.676 -0.955 6.817 34 HA3 GLY 6 HA1 GLY 6 14.950 0.253 6.900 35 H LYS 7 HN LYS 7 15.102 0.678 4.031 36 HA LYS 7 HA LYS 7 13.320 2.780 3.722 37 HB2 LYS 7 HB2 LYS 7 15.412 2.426 2.408 38 HB3 LYS 7 HB1 LYS 7 14.596 1.159 1.507 39 HG2 LYS 7 HG2 LYS 7 13.627 4.006 1.585 40 HG3 LYS 7 HG1 LYS 7 14.752 3.394 0.373 41 HD2 LYS 7 HD2 LYS 7 13.112 2.430 -0.790 42 HD3 LYS 7 HD1 LYS 7 12.427 1.681 0.648 43 HE2 LYS 7 HE2 LYS 7 11.743 4.295 1.011 44 HE3 LYS 7 HE1 LYS 7 11.667 4.146 -0.745 45 HZ1 LYS 7 HZ1 LYS 7 10.302 1.975 0.148 46 H ARG 8 HN ARG 8 13.076 -0.528 2.419 47 HA ARG 8 HA ARG 8 10.639 -0.181 1.071 48 HB2 ARG 8 HB2 ARG 8 11.990 -2.633 2.185 49 HB3 ARG 8 HB1 ARG 8 10.467 -2.718 1.310 50 HG2 ARG 8 HG2 ARG 8 11.526 -1.729 -0.652 51 HG3 ARG 8 HG1 ARG 8 13.053 -1.621 0.223 52 HD2 ARG 8 HD2 ARG 8 13.221 -4.003 0.364 53 HD3 ARG 8 HD1 ARG 8 11.582 -4.208 -0.248 54 HE ARG 8 HE ARG 8 12.441 -4.126 -2.348 55 HH11 ARG 8 HH11 ARG 8 14.714 -2.491 -0.243 56 HH12 ARG 8 HH12 ARG 8 15.834 -2.152 -1.516 57 HH21 ARG 8 HH21 ARG 8 13.929 -3.686 -4.012 58 HH22 ARG 8 HH22 ARG 8 15.392 -2.832 -3.654 59 H LYS 9 HN LYS 9 11.319 -1.142 4.404 60 HA LYS 9 HA LYS 9 8.753 -1.928 5.169 61 HB2 LYS 9 HB2 LYS 9 10.853 -0.553 6.853 62 HB3 LYS 9 HB1 LYS 9 9.460 -1.424 7.475 63 HG2 LYS 9 HG2 LYS 9 10.317 -3.496 6.498 64 HG3 LYS 9 HG1 LYS 9 11.717 -2.618 5.876 65 HD2 LYS 9 HD2 LYS 9 12.356 -2.027 8.170 66 HD3 LYS 9 HD1 LYS 9 10.964 -2.922 8.785 67 HE2 LYS 9 HE2 LYS 9 11.867 -4.982 7.807 68 HE3 LYS 9 HE1 LYS 9 13.262 -4.083 7.210 69 HZ1 LYS 9 HZ1 LYS 9 13.981 -3.661 9.413 70 HZ2 LYS 9 HZ2 LYS 9 13.627 -5.313 9.331 71 HZ3 LYS 9 HZ3 LYS 9 12.544 -4.254 10.083 72 H SER 10 HN SER 10 10.233 1.295 5.212 73 HA SER 10 HA SER 10 8.073 2.620 6.453 74 HB2 SER 10 HB2 SER 10 10.332 3.567 6.391 75 HB3 SER 10 HB1 SER 10 10.215 3.750 4.642 76 HG SER 10 HG SER 10 9.581 5.546 6.332 77 H ASP 11 HN ASP 11 8.944 2.314 3.006 78 HA ASP 11 HA ASP 11 6.829 3.912 2.038 79 HB2 ASP 11 HB2 ASP 11 8.254 1.677 0.583 80 HB3 ASP 11 HB1 ASP 11 7.311 2.965 -0.158 81 H ARG 12 HN ARG 12 7.096 0.395 2.445 82 HA ARG 12 HA ARG 12 4.634 -0.276 1.288 83 HB2 ARG 12 HB2 ARG 12 6.434 -1.897 1.738 84 HB3 ARG 12 HB1 ARG 12 6.127 -1.745 3.462 85 HG2 ARG 12 HG2 ARG 12 5.122 -3.767 2.588 86 HG3 ARG 12 HG1 ARG 12 3.875 -2.649 3.140 87 HD2 ARG 12 HD2 ARG 12 3.466 -1.943 0.846 88 HD3 ARG 12 HD1 ARG 12 4.758 -2.999 0.275 89 HE ARG 12 HE ARG 12 3.269 -4.715 0.303 90 HH11 ARG 12 HH11 ARG 12 2.056 -2.243 2.473 91 HH12 ARG 12 HH12 ARG 12 0.617 -3.121 2.863 92 HH21 ARG 12 HH21 ARG 12 1.371 -5.859 0.820 93 HH22 ARG 12 HH22 ARG 12 0.227 -5.174 1.924 94 H LYS 13 HN LYS 13 5.437 0.354 4.707 95 HA LYS 13 HA LYS 13 2.839 -0.208 5.671 96 HB2 LYS 13 HB2 LYS 13 3.539 0.771 7.766 97 HB3 LYS 13 HB1 LYS 13 4.836 -0.218 7.118 98 HG2 LYS 13 HG2 LYS 13 6.033 1.744 6.395 99 HG3 LYS 13 HG1 LYS 13 4.695 2.780 6.886 100 HD2 LYS 13 HD2 LYS 13 6.450 2.839 8.557 101 HD3 LYS 13 HD1 LYS 13 5.009 2.059 9.214 102 HE2 LYS 13 HE2 LYS 13 6.037 -0.142 8.730 103 HE3 LYS 13 HE1 LYS 13 7.495 0.689 8.193 104 HZ1 LYS 13 HZ1 LYS 13 7.696 -0.060 10.480 105 HZ2 LYS 13 HZ2 LYS 13 6.330 0.835 10.921 106 HZ3 LYS 13 HZ3 LYS 13 7.731 1.630 10.406 107 H LYS 14 HN LYS 14 4.408 2.888 4.863 108 HA LYS 14 HA LYS 14 2.174 4.472 5.586 109 HB2 LYS 14 HB2 LYS 14 4.484 5.363 5.380 110 HB3 LYS 14 HB1 LYS 14 4.370 5.178 3.635 111 HG2 LYS 14 HG2 LYS 14 3.951 7.473 4.238 112 HG3 LYS 14 HG1 LYS 14 2.466 6.747 3.618 113 HD2 LYS 14 HD2 LYS 14 1.719 6.370 5.942 114 HD3 LYS 14 HD1 LYS 14 3.176 7.175 6.521 115 HE2 LYS 14 HE2 LYS 14 1.461 8.794 6.596 116 HE3 LYS 14 HE1 LYS 14 2.448 9.191 5.193 117 HZ1 LYS 14 HZ1 LYS 14 0.526 9.040 3.990 118 H LYS 15 HN LYS 15 3.200 3.021 2.531 119 HA LYS 15 HA LYS 15 1.362 4.298 0.847 120 HB2 LYS 15 HB2 LYS 15 3.257 3.016 -0.007 121 HB3 LYS 15 HB1 LYS 15 2.557 1.531 0.622 122 HG2 LYS 15 HG2 LYS 15 0.681 1.747 -0.918 123 HG3 LYS 15 HG1 LYS 15 1.352 3.260 -1.531 124 HD2 LYS 15 HD2 LYS 15 1.872 1.407 -3.029 125 HD3 LYS 15 HD1 LYS 15 3.342 2.062 -2.307 126 HE2 LYS 15 HE2 LYS 15 3.367 0.239 -0.684 127 HE3 LYS 15 HE1 LYS 15 1.876 -0.404 -1.370 128 HZ1 LYS 15 HZ1 LYS 15 3.715 -1.624 -2.241 129 HZ2 LYS 15 HZ2 LYS 15 4.516 -0.211 -2.713 130 HZ3 LYS 15 HZ3 LYS 15 3.090 -0.675 -3.494 131 H ASN 16 HN ASN 16 1.041 1.383 2.827 132 HA ASN 16 HA ASN 16 -1.480 0.584 1.827 133 HB2 ASN 16 HB2 ASN 16 0.034 -0.908 3.104 134 HB3 ASN 16 HB1 ASN 16 -0.290 0.035 4.554 135 HD21 ASN 16 HD21 ASN 16 -1.755 -0.809 5.848 136 HD22 ASN 16 HD22 ASN 16 -3.068 -1.827 5.374 137 H GLN 17 HN GLN 17 -0.585 2.429 4.740 138 HA GLN 17 HA GLN 17 -3.304 2.935 5.484 139 HB2 GLN 17 HB2 GLN 17 -1.550 2.854 7.172 140 HB3 GLN 17 HB1 GLN 17 -0.727 4.212 6.418 141 HG2 GLN 17 HG2 GLN 17 -1.938 4.891 8.414 142 HG3 GLN 17 HG1 GLN 17 -2.580 5.676 6.975 143 HE21 GLN 17 HE21 GLN 17 -4.702 5.838 7.026 144 HE22 GLN 17 HE22 GLN 17 -5.799 4.682 7.693 145 H ASP 18 HN ASP 18 -0.774 4.815 3.885 146 HA ASP 18 HA ASP 18 -2.747 6.501 2.616 147 HB2 ASP 18 HB2 ASP 18 -1.494 8.600 3.380 148 HB3 ASP 18 HB1 ASP 18 -2.557 7.831 4.551 149 HN1 NH2 19 HN1 NH2 19 -1.699 5.184 0.910 150 HN2 NH2 19 HN2 NH2 19 -0.247 5.783 0.191 Start of MODEL 5 1 H1 PHE 1 HN PHE 1 12.254 1.975 -4.758 2 HA PHE 1 HA PHE 1 10.090 0.862 -4.948 3 HB2 PHE 1 HB2 PHE 1 9.670 1.692 -7.225 4 HB3 PHE 1 HB1 PHE 1 10.909 0.611 -7.852 5 HD1 PHE 1 HD2 PHE 1 8.108 0.082 -5.437 6 HD2 PHE 1 HD1 PHE 1 9.906 -1.000 -9.141 7 HE1 PHE 1 HE2 PHE 1 6.417 -1.680 -5.741 8 HE2 PHE 1 HE1 PHE 1 8.217 -2.760 -9.450 9 HZ PHE 1 HZ PHE 1 6.471 -3.103 -7.749 10 H GLY 2 HN GLY 2 13.012 -0.136 -6.739 11 HA2 GLY 2 HA2 GLY 2 12.695 -2.863 -5.728 12 HA3 GLY 2 HA1 GLY 2 13.851 -2.335 -6.940 13 H GLY 3 HN GLY 3 15.287 -0.403 -5.825 14 HA2 GLY 3 HA2 GLY 3 16.703 -1.818 -3.706 15 HA3 GLY 3 HA1 GLY 3 17.305 -0.452 -4.629 16 H PHE 4 HN PHE 4 15.411 -1.457 -1.872 17 HA PHE 4 HA PHE 4 16.051 0.894 -0.434 18 HB2 PHE 4 HB2 PHE 4 13.808 1.834 -0.127 19 HB3 PHE 4 HB1 PHE 4 14.307 1.912 -1.805 20 HD1 PHE 4 HD2 PHE 4 13.377 -1.414 -1.011 21 HD2 PHE 4 HD1 PHE 4 11.764 2.420 -1.918 22 HE1 PHE 4 HE2 PHE 4 11.261 -2.463 -1.669 23 HE2 PHE 4 HE1 PHE 4 9.642 1.371 -2.579 24 HZ PHE 4 HZ PHE 4 9.387 -1.074 -2.453 25 H THR 5 HN THR 5 16.477 -1.729 0.117 26 HA THR 5 HA THR 5 14.597 -3.108 1.622 27 HB THR 5 HB THR 5 16.524 -4.235 2.729 28 HG1 THR 5 HG1 THR 5 18.214 -2.934 2.877 29 HG21 THR 5 HG21 THR 5 15.643 -4.827 0.423 30 HG22 THR 5 HG22 THR 5 17.287 -5.353 0.785 31 HG23 THR 5 HG23 THR 5 17.018 -3.935 -0.227 32 H GLY 6 HN GLY 6 16.887 -0.613 2.672 33 HA2 GLY 6 HA2 GLY 6 16.494 -0.803 5.430 34 HA3 GLY 6 HA1 GLY 6 16.982 0.652 4.580 35 H LYS 7 HN LYS 7 14.731 1.194 3.060 36 HA LYS 7 HA LYS 7 12.874 2.043 5.153 37 HB2 LYS 7 HB2 LYS 7 12.008 3.604 3.471 38 HB3 LYS 7 HB1 LYS 7 13.751 3.757 3.645 39 HG2 LYS 7 HG2 LYS 7 14.158 2.660 1.602 40 HG3 LYS 7 HG1 LYS 7 12.499 2.077 1.494 41 HD2 LYS 7 HD2 LYS 7 13.470 4.915 1.193 42 HD3 LYS 7 HD1 LYS 7 12.766 3.886 -0.053 43 HE2 LYS 7 HE2 LYS 7 11.417 5.154 2.313 44 HE3 LYS 7 HE1 LYS 7 11.048 5.359 0.603 45 HZ1 LYS 7 HZ1 LYS 7 10.683 2.673 1.624 46 H ARG 8 HN ARG 8 12.794 -0.750 4.253 47 HA ARG 8 HA ARG 8 10.611 -1.127 2.472 48 HB2 ARG 8 HB2 ARG 8 12.022 -2.921 4.430 49 HB3 ARG 8 HB1 ARG 8 10.608 -3.475 3.543 50 HG2 ARG 8 HG2 ARG 8 12.963 -2.306 2.113 51 HG3 ARG 8 HG1 ARG 8 12.942 -3.999 2.607 52 HD2 ARG 8 HD2 ARG 8 10.803 -2.700 0.925 53 HD3 ARG 8 HD1 ARG 8 12.176 -3.585 0.262 54 HE ARG 8 HE ARG 8 10.856 -5.210 2.137 55 HH11 ARG 8 HH11 ARG 8 10.325 -3.854 -1.044 56 HH12 ARG 8 HH12 ARG 8 9.317 -5.158 -1.567 57 HH21 ARG 8 HH21 ARG 8 9.528 -6.926 1.442 58 HH22 ARG 8 HH22 ARG 8 8.866 -6.902 -0.158 59 H LYS 9 HN LYS 9 10.845 -1.043 6.006 60 HA LYS 9 HA LYS 9 8.138 -1.765 6.474 61 HB2 LYS 9 HB2 LYS 9 10.210 -0.448 8.223 62 HB3 LYS 9 HB1 LYS 9 8.590 -0.821 8.791 63 HG2 LYS 9 HG2 LYS 9 10.052 -2.561 9.506 64 HG3 LYS 9 HG1 LYS 9 9.009 -3.210 8.242 65 HD2 LYS 9 HD2 LYS 9 11.285 -3.979 7.925 66 HD3 LYS 9 HD1 LYS 9 10.828 -2.897 6.610 67 HE2 LYS 9 HE2 LYS 9 11.995 -1.052 7.773 68 HE3 LYS 9 HE1 LYS 9 12.501 -2.190 9.019 69 HZ1 LYS 9 HZ1 LYS 9 13.714 -3.436 7.350 70 HZ2 LYS 9 HZ2 LYS 9 14.236 -1.828 7.374 71 HZ3 LYS 9 HZ3 LYS 9 13.211 -2.364 6.140 72 H SER 10 HN SER 10 9.796 1.379 6.446 73 HA SER 10 HA SER 10 7.602 2.951 7.188 74 HB2 SER 10 HB2 SER 10 9.890 3.802 7.238 75 HB3 SER 10 HB1 SER 10 9.985 3.699 5.481 76 HG SER 10 HG SER 10 8.708 5.560 7.091 77 H ASP 11 HN ASP 11 8.833 2.238 3.916 78 HA ASP 11 HA ASP 11 6.768 3.680 2.613 79 HB2 ASP 11 HB2 ASP 11 8.794 1.691 1.618 80 HB3 ASP 11 HB1 ASP 11 7.604 2.430 0.552 81 H ARG 12 HN ARG 12 7.131 0.222 3.363 82 HA ARG 12 HA ARG 12 4.965 -0.698 1.848 83 HB2 ARG 12 HB2 ARG 12 6.461 -2.318 2.733 84 HB3 ARG 12 HB1 ARG 12 6.204 -1.761 4.381 85 HG2 ARG 12 HG2 ARG 12 4.116 -2.769 4.532 86 HG3 ARG 12 HG1 ARG 12 3.940 -2.889 2.781 87 HD2 ARG 12 HD2 ARG 12 6.029 -4.399 4.336 88 HD3 ARG 12 HD1 ARG 12 4.424 -5.048 3.997 89 HE ARG 12 HE ARG 12 5.599 -4.178 1.594 90 HH11 ARG 12 HH11 ARG 12 5.962 -6.713 3.982 91 HH12 ARG 12 HH12 ARG 12 6.585 -7.861 2.845 92 HH21 ARG 12 HH21 ARG 12 6.414 -5.693 0.103 93 HH22 ARG 12 HH22 ARG 12 6.839 -7.283 0.642 94 H LYS 13 HN LYS 13 5.030 0.406 5.233 95 HA LYS 13 HA LYS 13 2.266 -0.024 5.692 96 HB2 LYS 13 HB2 LYS 13 4.187 1.835 7.101 97 HB3 LYS 13 HB1 LYS 13 2.577 1.428 7.672 98 HG2 LYS 13 HG2 LYS 13 3.258 -0.935 7.829 99 HG3 LYS 13 HG1 LYS 13 4.885 -0.474 7.331 100 HD2 LYS 13 HD2 LYS 13 5.030 -0.580 9.656 101 HD3 LYS 13 HD1 LYS 13 4.819 1.140 9.332 102 HE2 LYS 13 HE2 LYS 13 2.599 -0.757 10.088 103 HE3 LYS 13 HE1 LYS 13 3.438 0.303 11.217 104 HZ1 LYS 13 HZ1 LYS 13 1.639 1.574 10.708 105 HZ2 LYS 13 HZ2 LYS 13 1.488 0.970 9.137 106 HZ3 LYS 13 HZ3 LYS 13 2.685 2.111 9.493 107 H LYS 14 HN LYS 14 4.107 2.923 4.945 108 HA LYS 14 HA LYS 14 1.953 4.713 4.864 109 HB2 LYS 14 HB2 LYS 14 4.670 4.695 3.571 110 HB3 LYS 14 HB1 LYS 14 3.537 5.999 3.258 111 HG2 LYS 14 HG2 LYS 14 3.990 5.346 6.094 112 HG3 LYS 14 HG1 LYS 14 5.366 6.022 5.226 113 HD2 LYS 14 HD2 LYS 14 4.130 7.813 6.260 114 HD3 LYS 14 HD1 LYS 14 3.939 7.916 4.513 115 HE2 LYS 14 HE2 LYS 14 1.907 6.493 6.194 116 HE3 LYS 14 HE1 LYS 14 1.876 8.248 6.042 117 HZ1 LYS 14 HZ1 LYS 14 1.853 6.623 3.605 118 H LYS 15 HN LYS 15 3.213 2.522 2.423 119 HA LYS 15 HA LYS 15 1.959 3.571 0.164 120 HB2 LYS 15 HB2 LYS 15 3.656 1.789 0.083 121 HB3 LYS 15 HB1 LYS 15 2.518 0.668 0.817 122 HG2 LYS 15 HG2 LYS 15 1.066 0.859 -1.135 123 HG3 LYS 15 HG1 LYS 15 2.201 1.994 -1.869 124 HD2 LYS 15 HD2 LYS 15 3.935 0.260 -1.857 125 HD3 LYS 15 HD1 LYS 15 2.793 -0.872 -1.127 126 HE2 LYS 15 HE2 LYS 15 2.974 -1.248 -3.526 127 HE3 LYS 15 HE1 LYS 15 1.356 -0.696 -3.098 128 HZ1 LYS 15 HZ1 LYS 15 2.397 0.353 -5.118 129 HZ2 LYS 15 HZ2 LYS 15 3.460 1.150 -4.071 130 HZ3 LYS 15 HZ3 LYS 15 1.794 1.432 -3.963 131 H ASN 16 HN ASN 16 0.802 1.114 2.453 132 HA ASN 16 HA ASN 16 -1.802 0.961 1.230 133 HB2 ASN 16 HB2 ASN 16 -0.789 -0.148 3.857 134 HB3 ASN 16 HB1 ASN 16 -2.353 -0.517 3.148 135 HD21 ASN 16 HD21 ASN 16 -0.592 -0.349 0.474 136 HD22 ASN 16 HD22 ASN 16 0.007 -1.962 0.375 137 H GLN 17 HN GLN 17 -0.475 2.319 4.217 138 HA GLN 17 HA GLN 17 -2.844 3.237 5.368 139 HB2 GLN 17 HB2 GLN 17 0.004 4.197 5.570 140 HB3 GLN 17 HB1 GLN 17 -1.288 4.909 6.521 141 HG2 GLN 17 HG2 GLN 17 -1.740 2.735 7.537 142 HG3 GLN 17 HG1 GLN 17 -0.451 2.018 6.573 143 HE21 GLN 17 HE21 GLN 17 -1.165 3.081 9.552 144 HE22 GLN 17 HE22 GLN 17 0.406 3.540 10.101 145 H ASP 18 HN ASP 18 -0.466 5.150 3.538 146 HA ASP 18 HA ASP 18 -2.321 7.345 3.265 147 HB2 ASP 18 HB2 ASP 18 0.433 6.993 2.060 148 HB3 ASP 18 HB1 ASP 18 -0.478 8.498 2.162 149 HN1 NH2 19 HN1 NH2 19 -0.675 5.109 1.033 150 HN2 NH2 19 HN2 NH2 19 -1.790 5.320 -0.269 Start of MODEL 6 1 H1 PHE 1 HN PHE 1 26.848 -7.886 5.567 2 HA PHE 1 HA PHE 1 27.797 -7.035 3.671 3 HB2 PHE 1 HB2 PHE 1 27.408 -9.892 2.745 4 HB3 PHE 1 HB1 PHE 1 28.478 -8.718 1.989 5 HD1 PHE 1 HD2 PHE 1 27.833 -10.175 5.372 6 HD2 PHE 1 HD1 PHE 1 30.700 -8.821 2.532 7 HE1 PHE 1 HE2 PHE 1 29.648 -10.867 6.880 8 HE2 PHE 1 HE1 PHE 1 32.520 -9.516 4.035 9 HZ PHE 1 HZ PHE 1 31.995 -10.537 6.213 10 H GLY 2 HN GLY 2 25.042 -9.133 2.837 11 HA2 GLY 2 HA2 GLY 2 24.466 -7.863 0.365 12 HA3 GLY 2 HA1 GLY 2 23.387 -8.919 1.261 13 H GLY 3 HN GLY 3 23.068 -6.252 -0.192 14 HA2 GLY 3 HA2 GLY 3 22.506 -4.208 1.649 15 HA3 GLY 3 HA1 GLY 3 21.807 -4.351 0.044 16 H PHE 4 HN PHE 4 20.730 -3.634 2.827 17 HA PHE 4 HA PHE 4 18.411 -5.456 2.721 18 HB2 PHE 4 HB2 PHE 4 19.864 -5.830 4.734 19 HB3 PHE 4 HB1 PHE 4 19.525 -4.175 5.228 20 HD1 PHE 4 HD1 PHE 4 17.648 -7.230 4.172 21 HD2 PHE 4 HD2 PHE 4 17.868 -3.872 6.779 22 HE1 PHE 4 HE1 PHE 4 15.609 -7.989 5.316 23 HE2 PHE 4 HE2 PHE 4 15.829 -4.627 7.929 24 HZ PHE 4 HZ PHE 4 14.695 -6.688 7.197 25 H THR 5 HN THR 5 16.484 -4.515 2.499 26 HA THR 5 HA THR 5 16.319 -1.636 2.293 27 HB THR 5 HB THR 5 13.936 -2.073 1.643 28 HG1 THR 5 HG1 THR 5 13.413 -4.304 1.238 29 HG21 THR 5 HG21 THR 5 14.513 -3.216 -0.508 30 HG22 THR 5 HG22 THR 5 16.123 -3.514 0.148 31 HG23 THR 5 HG23 THR 5 15.564 -1.860 -0.099 32 H GLY 6 HN GLY 6 16.846 -1.372 4.624 33 HA2 GLY 6 HA2 GLY 6 15.162 -2.181 6.706 34 HA3 GLY 6 HA1 GLY 6 16.249 -0.804 6.756 35 H LYS 7 HN LYS 7 14.996 0.716 4.662 36 HA LYS 7 HA LYS 7 13.002 2.021 6.200 37 HB2 LYS 7 HB2 LYS 7 12.905 3.625 4.484 38 HB3 LYS 7 HB1 LYS 7 14.571 3.062 4.491 39 HG2 LYS 7 HG2 LYS 7 14.421 2.182 2.432 40 HG3 LYS 7 HG1 LYS 7 12.777 1.595 2.686 41 HD2 LYS 7 HD2 LYS 7 12.228 4.182 2.628 42 HD3 LYS 7 HD1 LYS 7 13.726 4.234 1.695 43 HE2 LYS 7 HE2 LYS 7 11.867 4.002 0.184 44 HE3 LYS 7 HE1 LYS 7 12.795 2.505 0.187 45 HZ1 LYS 7 HZ1 LYS 7 11.040 1.451 1.375 46 H ARG 8 HN ARG 8 12.663 -0.786 4.415 47 HA ARG 8 HA ARG 8 10.380 -0.501 2.909 48 HB2 ARG 8 HB2 ARG 8 11.588 -2.767 4.410 49 HB3 ARG 8 HB1 ARG 8 9.937 -2.964 3.841 50 HG2 ARG 8 HG2 ARG 8 12.267 -2.217 2.089 51 HG3 ARG 8 HG1 ARG 8 11.643 -3.855 2.290 52 HD2 ARG 8 HD2 ARG 8 10.108 -1.488 1.214 53 HD3 ARG 8 HD1 ARG 8 10.767 -2.814 0.258 54 HE ARG 8 HE ARG 8 8.311 -2.799 1.661 55 HH11 ARG 8 HH11 ARG 8 10.961 -4.927 0.792 56 HH12 ARG 8 HH12 ARG 8 10.014 -6.366 0.956 57 HH21 ARG 8 HH21 ARG 8 7.076 -4.699 1.866 58 HH22 ARG 8 HH22 ARG 8 7.810 -6.238 1.558 59 H LYS 9 HN LYS 9 10.668 -0.749 6.395 60 HA LYS 9 HA LYS 9 7.999 -1.243 7.048 61 HB2 LYS 9 HB2 LYS 9 9.868 -1.318 8.667 62 HB3 LYS 9 HB1 LYS 9 10.000 0.433 8.580 63 HG2 LYS 9 HG2 LYS 9 8.810 -0.269 10.580 64 HG3 LYS 9 HG1 LYS 9 7.761 0.662 9.510 65 HD2 LYS 9 HD2 LYS 9 6.584 -1.275 10.420 66 HD3 LYS 9 HD1 LYS 9 6.769 -1.413 8.672 67 HE2 LYS 9 HE2 LYS 9 8.676 -2.913 8.991 68 HE3 LYS 9 HE1 LYS 9 8.506 -2.763 10.739 69 HZ1 LYS 9 HZ1 LYS 9 7.495 -4.792 9.604 70 HZ2 LYS 9 HZ2 LYS 9 6.278 -3.747 9.067 71 HZ3 LYS 9 HZ3 LYS 9 6.533 -3.965 10.725 72 H SER 10 HN SER 10 9.679 1.813 6.424 73 HA SER 10 HA SER 10 7.388 3.447 6.938 74 HB2 SER 10 HB2 SER 10 9.702 4.285 7.207 75 HB3 SER 10 HB1 SER 10 9.940 4.142 5.465 76 HG SER 10 HG SER 10 9.264 6.153 5.556 77 H ASP 11 HN ASP 11 8.990 2.262 3.983 78 HA ASP 11 HA ASP 11 7.377 3.632 2.142 79 HB2 ASP 11 HB2 ASP 11 8.978 1.091 1.918 80 HB3 ASP 11 HB1 ASP 11 8.032 1.699 0.566 81 H ARG 12 HN ARG 12 7.000 0.407 3.568 82 HA ARG 12 HA ARG 12 4.608 -0.199 2.149 83 HB2 ARG 12 HB2 ARG 12 6.044 -1.951 3.132 84 HB3 ARG 12 HB1 ARG 12 5.627 -1.377 4.742 85 HG2 ARG 12 HG2 ARG 12 3.290 -1.951 4.355 86 HG3 ARG 12 HG1 ARG 12 3.690 -2.499 2.727 87 HD2 ARG 12 HD2 ARG 12 5.087 -4.254 3.616 88 HD3 ARG 12 HD1 ARG 12 4.845 -3.661 5.259 89 HE ARG 12 HE ARG 12 2.908 -4.847 5.321 90 HH11 ARG 12 HH11 ARG 12 3.680 -4.293 1.942 91 HH12 ARG 12 HH12 ARG 12 2.297 -5.158 1.364 92 HH21 ARG 12 HH21 ARG 12 1.094 -5.984 4.541 93 HH22 ARG 12 HH22 ARG 12 0.831 -6.113 2.834 94 H LYS 13 HN LYS 13 5.323 1.220 5.287 95 HA LYS 13 HA LYS 13 2.752 1.262 6.375 96 HB2 LYS 13 HB2 LYS 13 4.675 1.787 7.725 97 HB3 LYS 13 HB1 LYS 13 5.085 3.157 6.709 98 HG2 LYS 13 HG2 LYS 13 2.523 3.045 8.271 99 HG3 LYS 13 HG1 LYS 13 4.029 3.639 8.969 100 HD2 LYS 13 HD2 LYS 13 4.141 5.222 6.971 101 HD3 LYS 13 HD1 LYS 13 2.463 4.773 6.663 102 HE2 LYS 13 HE2 LYS 13 2.466 6.797 7.933 103 HE3 LYS 13 HE1 LYS 13 1.915 5.494 8.984 104 HZ1 LYS 13 HZ1 LYS 13 3.496 6.960 10.094 105 HZ2 LYS 13 HZ2 LYS 13 4.673 6.604 8.931 106 HZ3 LYS 13 HZ3 LYS 13 4.112 5.390 9.969 107 H LYS 14 HN LYS 14 4.397 3.674 4.352 108 HA LYS 14 HA LYS 14 2.166 5.448 4.238 109 HB2 LYS 14 HB2 LYS 14 4.458 6.250 3.988 110 HB3 LYS 14 HB1 LYS 14 4.661 5.279 2.543 111 HG2 LYS 14 HG2 LYS 14 4.337 7.423 1.730 112 HG3 LYS 14 HG1 LYS 14 2.752 6.678 1.559 113 HD2 LYS 14 HD2 LYS 14 3.552 8.410 3.899 114 HD3 LYS 14 HD1 LYS 14 2.748 9.029 2.459 115 HE2 LYS 14 HE2 LYS 14 1.671 7.034 4.448 116 HE3 LYS 14 HE1 LYS 14 1.096 8.672 4.154 117 HZ1 LYS 14 HZ1 LYS 14 0.969 6.745 1.960 118 H LYS 15 HN LYS 15 3.532 3.085 1.955 119 HA LYS 15 HA LYS 15 1.764 3.608 -0.164 120 HB2 LYS 15 HB2 LYS 15 3.872 2.368 -0.420 121 HB3 LYS 15 HB1 LYS 15 3.194 1.031 0.498 122 HG2 LYS 15 HG2 LYS 15 1.460 0.768 -1.253 123 HG3 LYS 15 HG1 LYS 15 2.269 2.026 -2.190 124 HD2 LYS 15 HD2 LYS 15 3.554 -0.551 -1.291 125 HD3 LYS 15 HD1 LYS 15 2.875 -0.274 -2.894 126 HE2 LYS 15 HE2 LYS 15 4.472 1.527 -3.274 127 HE3 LYS 15 HE1 LYS 15 5.130 1.301 -1.653 128 HZ1 LYS 15 HZ1 LYS 15 5.151 -0.775 -3.778 129 HZ2 LYS 15 HZ2 LYS 15 5.888 -0.877 -2.260 130 HZ3 LYS 15 HZ3 LYS 15 6.462 0.228 -3.404 131 H ASN 16 HN ASN 16 1.590 1.180 2.421 132 HA ASN 16 HA ASN 16 -0.845 0.045 1.473 133 HB2 ASN 16 HB2 ASN 16 0.830 -1.196 2.825 134 HB3 ASN 16 HB1 ASN 16 0.396 -0.206 4.216 135 HD21 ASN 16 HD21 ASN 16 -0.170 -3.068 2.641 136 HD22 ASN 16 HD22 ASN 16 -1.681 -3.484 3.369 137 H GLN 17 HN GLN 17 -0.105 2.344 4.092 138 HA GLN 17 HA GLN 17 -2.738 2.486 5.105 139 HB2 GLN 17 HB2 GLN 17 -0.635 3.204 6.288 140 HB3 GLN 17 HB1 GLN 17 -0.639 4.646 5.287 141 HG2 GLN 17 HG2 GLN 17 -2.871 3.859 7.147 142 HG3 GLN 17 HG1 GLN 17 -1.569 4.969 7.562 143 HE21 GLN 17 HE21 GLN 17 -4.684 4.822 6.588 144 HE22 GLN 17 HE22 GLN 17 -4.825 6.358 5.812 145 H ASP 18 HN ASP 18 -0.992 4.833 3.042 146 HA ASP 18 HA ASP 18 -3.325 6.406 2.566 147 HB2 ASP 18 HB2 ASP 18 -0.796 6.362 0.906 148 HB3 ASP 18 HB1 ASP 18 -1.984 7.658 0.998 149 HN1 NH2 19 HN1 NH2 19 -1.615 3.942 0.675 150 HN2 NH2 19 HN2 NH2 19 -2.877 3.702 -0.480 Start of MODEL 7 1 H1 PHE 1 HN PHE 1 21.302 -3.913 6.692 2 HA PHE 1 HA PHE 1 20.089 -2.196 7.593 3 HB2 PHE 1 HB2 PHE 1 22.738 -0.733 7.692 4 HB3 PHE 1 HB1 PHE 1 21.235 -0.144 8.389 5 HD1 PHE 1 HD2 PHE 1 23.124 -3.376 8.471 6 HD2 PHE 1 HD1 PHE 1 21.176 -0.292 10.665 7 HE1 PHE 1 HE2 PHE 1 23.636 -4.551 10.568 8 HE2 PHE 1 HE1 PHE 1 21.691 -1.461 12.767 9 HZ PHE 1 HZ PHE 1 22.921 -3.595 12.720 10 H GLY 2 HN GLY 2 22.581 -0.921 5.356 11 HA2 GLY 2 HA2 GLY 2 20.545 0.750 4.077 12 HA3 GLY 2 HA1 GLY 2 22.277 0.828 3.799 13 H GLY 3 HN GLY 3 20.890 -2.329 3.770 14 HA2 GLY 3 HA2 GLY 3 21.527 -2.616 0.967 15 HA3 GLY 3 HA1 GLY 3 20.999 -3.887 2.058 16 H PHE 4 HN PHE 4 18.982 -4.601 1.895 17 HA PHE 4 HA PHE 4 16.842 -2.928 0.926 18 HB2 PHE 4 HB2 PHE 4 16.276 -4.671 -0.893 19 HB3 PHE 4 HB1 PHE 4 17.550 -3.507 -1.226 20 HD1 PHE 4 HD2 PHE 4 17.283 -6.893 0.375 21 HD2 PHE 4 HD1 PHE 4 19.365 -4.333 -2.315 22 HE1 PHE 4 HE2 PHE 4 18.838 -8.721 -0.158 23 HE2 PHE 4 HE1 PHE 4 20.920 -6.159 -2.852 24 HZ PHE 4 HZ PHE 4 20.660 -8.356 -1.773 25 H THR 5 HN THR 5 17.033 -3.964 3.385 26 HA THR 5 HA THR 5 14.762 -5.757 3.480 27 HB THR 5 HB THR 5 16.569 -7.376 3.362 28 HG1 THR 5 HG1 THR 5 15.243 -8.347 4.702 29 HG21 THR 5 HG21 THR 5 17.679 -6.221 5.914 30 HG22 THR 5 HG22 THR 5 18.315 -5.810 4.321 31 HG23 THR 5 HG23 THR 5 18.378 -7.477 4.892 32 H GLY 6 HN GLY 6 17.194 -3.916 5.297 33 HA2 GLY 6 HA2 GLY 6 15.947 -3.963 7.804 34 HA3 GLY 6 HA1 GLY 6 17.052 -2.722 7.244 35 H LYS 7 HN LYS 7 15.526 -1.691 5.103 36 HA LYS 7 HA LYS 7 13.609 -0.124 6.617 37 HB2 LYS 7 HB2 LYS 7 13.516 1.277 4.546 38 HB3 LYS 7 HB1 LYS 7 15.114 1.129 5.254 39 HG2 LYS 7 HG2 LYS 7 15.334 0.985 2.885 40 HG3 LYS 7 HG1 LYS 7 15.642 -0.616 3.551 41 HD2 LYS 7 HD2 LYS 7 14.276 -0.858 1.597 42 HD3 LYS 7 HD1 LYS 7 13.284 -1.222 3.005 43 HE2 LYS 7 HE2 LYS 7 12.880 1.465 2.706 44 HE3 LYS 7 HE1 LYS 7 13.050 0.933 1.034 45 HZ1 LYS 7 HZ1 LYS 7 11.292 -0.813 2.326 46 H ARG 8 HN ARG 8 13.048 -3.011 5.530 47 HA ARG 8 HA ARG 8 11.059 -2.818 3.563 48 HB2 ARG 8 HB2 ARG 8 11.519 -4.875 5.713 49 HB3 ARG 8 HB1 ARG 8 10.254 -5.031 4.503 50 HG2 ARG 8 HG2 ARG 8 11.935 -5.002 2.735 51 HG3 ARG 8 HG1 ARG 8 13.207 -4.844 3.946 52 HD2 ARG 8 HD2 ARG 8 11.289 -7.154 3.648 53 HD3 ARG 8 HD1 ARG 8 12.998 -7.157 3.221 54 HE ARG 8 HE ARG 8 12.810 -6.463 5.911 55 HH11 ARG 8 HH11 ARG 8 12.119 -9.236 3.889 56 HH12 ARG 8 HH12 ARG 8 12.393 -10.382 5.157 57 HH21 ARG 8 HH21 ARG 8 13.172 -7.972 7.574 58 HH22 ARG 8 HH22 ARG 8 12.992 -9.665 7.253 59 H LYS 9 HN LYS 9 10.745 -2.893 7.103 60 HA LYS 9 HA LYS 9 7.977 -2.894 7.251 61 HB2 LYS 9 HB2 LYS 9 8.212 -1.981 9.511 62 HB3 LYS 9 HB1 LYS 9 9.360 -3.274 9.205 63 HG2 LYS 9 HG2 LYS 9 11.135 -1.641 8.877 64 HG3 LYS 9 HG1 LYS 9 9.986 -0.328 9.138 65 HD2 LYS 9 HD2 LYS 9 9.569 -1.139 11.406 66 HD3 LYS 9 HD1 LYS 9 10.709 -2.462 11.147 67 HE2 LYS 9 HE2 LYS 9 11.375 0.480 11.067 68 HE3 LYS 9 HE1 LYS 9 11.713 -0.611 12.409 69 HZ1 LYS 9 HZ1 LYS 9 13.058 -1.942 10.774 70 HZ2 LYS 9 HZ2 LYS 9 13.694 -0.427 11.176 71 HZ3 LYS 9 HZ3 LYS 9 12.906 -0.646 9.696 72 H SER 10 HN SER 10 10.137 -0.086 6.966 73 HA SER 10 HA SER 10 8.130 1.871 7.280 74 HB2 SER 10 HB2 SER 10 9.758 3.445 6.320 75 HB3 SER 10 HB1 SER 10 10.506 2.403 7.528 76 HG SER 10 HG SER 10 11.819 1.744 6.043 77 H ASP 11 HN ASP 11 9.457 0.342 4.358 78 HA ASP 11 HA ASP 11 7.975 1.907 2.527 79 HB2 ASP 11 HB2 ASP 11 9.174 -0.846 2.168 80 HB3 ASP 11 HB1 ASP 11 8.564 0.170 0.864 81 H ARG 12 HN ARG 12 7.306 -1.236 4.038 82 HA ARG 12 HA ARG 12 4.990 -1.865 2.581 83 HB2 ARG 12 HB2 ARG 12 5.698 -2.590 5.429 84 HB3 ARG 12 HB1 ARG 12 4.392 -3.318 4.506 85 HG2 ARG 12 HG2 ARG 12 6.039 -4.159 2.882 86 HG3 ARG 12 HG1 ARG 12 7.332 -3.480 3.871 87 HD2 ARG 12 HD2 ARG 12 6.415 -4.871 5.780 88 HD3 ARG 12 HD1 ARG 12 5.417 -5.690 4.578 89 HE ARG 12 HE ARG 12 8.108 -5.730 3.747 90 HH11 ARG 12 HH11 ARG 12 5.988 -7.188 6.122 91 HH12 ARG 12 HH12 ARG 12 6.966 -8.604 6.308 92 HH21 ARG 12 HH21 ARG 12 9.391 -7.600 3.995 93 HH22 ARG 12 HH22 ARG 12 8.899 -8.839 5.100 94 H LYS 13 HN LYS 13 5.465 0.099 5.460 95 HA LYS 13 HA LYS 13 2.660 0.492 5.904 96 HB2 LYS 13 HB2 LYS 13 4.286 0.548 7.751 97 HB3 LYS 13 HB1 LYS 13 5.037 1.968 7.042 98 HG2 LYS 13 HG2 LYS 13 3.698 2.773 8.781 99 HG3 LYS 13 HG1 LYS 13 2.795 3.117 7.308 100 HD2 LYS 13 HD2 LYS 13 2.300 0.614 8.894 101 HD3 LYS 13 HD1 LYS 13 1.532 2.138 9.333 102 HE2 LYS 13 HE2 LYS 13 1.295 0.730 6.674 103 HE3 LYS 13 HE1 LYS 13 0.070 0.774 7.936 104 HZ1 LYS 13 HZ1 LYS 13 -0.640 2.455 6.598 105 HZ2 LYS 13 HZ2 LYS 13 0.914 2.889 6.095 106 HZ3 LYS 13 HZ3 LYS 13 0.366 3.341 7.630 107 H LYS 14 HN LYS 14 5.300 2.466 4.592 108 HA LYS 14 HA LYS 14 3.825 4.802 4.144 109 HB2 LYS 14 HB2 LYS 14 6.371 3.723 3.007 110 HB3 LYS 14 HB1 LYS 14 5.678 5.195 2.351 111 HG2 LYS 14 HG2 LYS 14 6.522 4.717 5.200 112 HG3 LYS 14 HG1 LYS 14 7.340 5.728 4.011 113 HD2 LYS 14 HD2 LYS 14 4.520 6.225 4.960 114 HD3 LYS 14 HD1 LYS 14 5.937 6.957 5.705 115 HE2 LYS 14 HE2 LYS 14 5.196 8.593 4.228 116 HE3 LYS 14 HE1 LYS 14 6.494 7.802 3.342 117 HZ1 LYS 14 HZ1 LYS 14 4.715 6.591 2.118 118 H LYS 15 HN LYS 15 4.220 1.953 2.069 119 HA LYS 15 HA LYS 15 3.268 3.051 -0.306 120 HB2 LYS 15 HB2 LYS 15 2.588 0.767 -0.952 121 HB3 LYS 15 HB1 LYS 15 4.215 0.824 -0.293 122 HG2 LYS 15 HG2 LYS 15 3.703 -0.554 1.382 123 HG3 LYS 15 HG1 LYS 15 2.184 0.268 1.721 124 HD2 LYS 15 HD2 LYS 15 1.645 -1.952 1.065 125 HD3 LYS 15 HD1 LYS 15 1.213 -0.896 -0.278 126 HE2 LYS 15 HE2 LYS 15 3.813 -2.410 -0.111 127 HE3 LYS 15 HE1 LYS 15 2.373 -3.031 -0.914 128 HZ1 LYS 15 HZ1 LYS 15 4.121 -0.804 -1.703 129 HZ2 LYS 15 HZ2 LYS 15 2.499 -0.788 -2.183 130 HZ3 LYS 15 HZ3 LYS 15 3.503 -2.068 -2.641 131 H ASN 16 HN ASN 16 1.485 1.731 2.441 132 HA ASN 16 HA ASN 16 -1.082 2.177 1.191 133 HB2 ASN 16 HB2 ASN 16 -0.687 0.255 2.707 134 HB3 ASN 16 HB1 ASN 16 -0.431 1.381 4.037 135 HD21 ASN 16 HD21 ASN 16 -2.118 1.511 5.322 136 HD22 ASN 16 HD22 ASN 16 -3.776 1.418 4.842 137 H GLN 17 HN GLN 17 0.752 3.596 3.891 138 HA GLN 17 HA GLN 17 -1.182 5.474 4.671 139 HB2 GLN 17 HB2 GLN 17 0.743 4.904 6.078 140 HB3 GLN 17 HB1 GLN 17 1.829 5.651 4.915 141 HG2 GLN 17 HG2 GLN 17 1.436 7.093 6.836 142 HG3 GLN 17 HG1 GLN 17 0.833 7.823 5.349 143 HE21 GLN 17 HE21 GLN 17 -1.103 8.711 5.487 144 HE22 GLN 17 HE22 GLN 17 -2.339 8.285 6.616 145 H ASP 18 HN ASP 18 1.717 5.979 2.664 146 HA ASP 18 HA ASP 18 0.897 8.603 1.870 147 HB2 ASP 18 HB2 ASP 18 3.076 6.806 0.782 148 HB3 ASP 18 HB1 ASP 18 2.840 8.488 0.321 149 HN1 NH2 19 HN1 NH2 19 1.010 5.443 0.234 150 HN2 NH2 19 HN2 NH2 19 -0.046 5.886 -1.059 Start of MODEL 8 1 H1 PHE 1 HN PHE 1 25.678 1.335 0.345 2 HA PHE 1 HA PHE 1 27.779 -0.423 1.432 3 HB2 PHE 1 HB2 PHE 1 28.374 1.939 1.538 4 HB3 PHE 1 HB1 PHE 1 26.867 2.307 2.368 5 HD1 PHE 1 HD1 PHE 1 29.421 -0.365 2.908 6 HD2 PHE 1 HD2 PHE 1 27.365 3.008 4.498 7 HE1 PHE 1 HE1 PHE 1 30.527 -0.716 5.077 8 HE2 PHE 1 HE2 PHE 1 28.470 2.661 6.669 9 HZ PHE 1 HZ PHE 1 30.054 0.797 6.960 10 H GLY 2 HN GLY 2 24.735 1.207 2.380 11 HA2 GLY 2 HA2 GLY 2 24.374 -0.447 4.691 12 HA3 GLY 2 HA1 GLY 2 23.201 0.670 4.015 13 H GLY 3 HN GLY 3 24.048 -2.581 4.431 14 HA2 GLY 3 HA2 GLY 3 22.644 -3.689 2.193 15 HA3 GLY 3 HA1 GLY 3 23.198 -4.563 3.613 16 H PHE 4 HN PHE 4 20.556 -4.254 1.973 17 HA PHE 4 HA PHE 4 18.326 -4.414 2.367 18 HB2 PHE 4 HB2 PHE 4 19.027 -6.215 3.896 19 HB3 PHE 4 HB1 PHE 4 19.207 -5.043 5.197 20 HD1 PHE 4 HD2 PHE 4 16.528 -5.626 2.659 21 HD2 PHE 4 HD1 PHE 4 17.580 -5.390 6.776 22 HE1 PHE 4 HE2 PHE 4 14.171 -5.956 3.277 23 HE2 PHE 4 HE1 PHE 4 15.225 -5.721 7.401 24 HZ PHE 4 HZ PHE 4 13.516 -6.003 5.651 25 H THR 5 HN THR 5 17.859 -2.260 1.950 26 HA THR 5 HA THR 5 18.122 -0.171 3.842 27 HB THR 5 HB THR 5 16.301 -0.290 1.428 28 HG1 THR 5 HG1 THR 5 18.208 -0.357 0.474 29 HG21 THR 5 HG21 THR 5 17.132 1.896 3.286 30 HG22 THR 5 HG22 THR 5 15.563 1.585 2.545 31 HG23 THR 5 HG23 THR 5 16.871 2.271 1.582 32 H GLY 6 HN GLY 6 16.907 0.371 5.526 33 HA2 GLY 6 HA2 GLY 6 14.713 -1.146 6.419 34 HA3 GLY 6 HA1 GLY 6 15.194 0.422 7.050 35 H LYS 7 HN LYS 7 14.868 1.701 4.398 36 HA LYS 7 HA LYS 7 12.375 2.803 4.624 37 HB2 LYS 7 HB2 LYS 7 14.079 3.780 3.211 38 HB3 LYS 7 HB1 LYS 7 14.026 2.399 2.126 39 HG2 LYS 7 HG2 LYS 7 12.857 4.213 1.108 40 HG3 LYS 7 HG1 LYS 7 11.684 2.983 1.576 41 HD2 LYS 7 HD2 LYS 7 11.372 4.348 3.714 42 HD3 LYS 7 HD1 LYS 7 12.241 5.634 2.878 43 HE2 LYS 7 HE2 LYS 7 9.912 6.030 2.573 44 HE3 LYS 7 HE1 LYS 7 10.555 5.458 1.035 45 HZ1 LYS 7 HZ1 LYS 7 8.695 4.076 2.780 46 H ARG 8 HN ARG 8 13.221 -0.211 3.005 47 HA ARG 8 HA ARG 8 10.986 -0.623 1.425 48 HB2 ARG 8 HB2 ARG 8 12.967 -2.092 1.438 49 HB3 ARG 8 HB1 ARG 8 12.503 -2.698 3.022 50 HG2 ARG 8 HG2 ARG 8 10.423 -3.591 2.043 51 HG3 ARG 8 HG1 ARG 8 10.962 -3.039 0.456 52 HD2 ARG 8 HD2 ARG 8 12.438 -5.000 2.210 53 HD3 ARG 8 HD1 ARG 8 11.413 -5.435 0.842 54 HE ARG 8 HE ARG 8 13.326 -3.639 -0.088 55 HH11 ARG 8 HH11 ARG 8 13.236 -6.863 1.272 56 HH12 ARG 8 HH12 ARG 8 14.643 -7.397 0.416 57 HH21 ARG 8 HH21 ARG 8 15.175 -4.345 -1.217 58 HH22 ARG 8 HH22 ARG 8 15.745 -5.966 -1.000 59 H LYS 9 HN LYS 9 11.414 -1.234 4.866 60 HA LYS 9 HA LYS 9 8.875 -2.463 5.256 61 HB2 LYS 9 HB2 LYS 9 10.893 -2.730 6.736 62 HB3 LYS 9 HB1 LYS 9 10.603 -1.103 7.327 63 HG2 LYS 9 HG2 LYS 9 8.559 -3.295 7.532 64 HG3 LYS 9 HG1 LYS 9 9.774 -2.996 8.772 65 HD2 LYS 9 HD2 LYS 9 7.677 -1.048 7.819 66 HD3 LYS 9 HD1 LYS 9 7.671 -1.919 9.349 67 HE2 LYS 9 HE2 LYS 9 9.740 0.098 8.479 68 HE3 LYS 9 HE1 LYS 9 8.433 0.395 9.623 69 HZ1 LYS 9 HZ1 LYS 9 10.366 -0.048 10.878 70 HZ2 LYS 9 HZ2 LYS 9 10.755 -1.416 9.965 71 HZ3 LYS 9 HZ3 LYS 9 9.412 -1.441 10.993 72 H SER 10 HN SER 10 10.095 0.817 5.936 73 HA SER 10 HA SER 10 7.679 1.835 6.950 74 HB2 SER 10 HB2 SER 10 8.650 4.060 6.585 75 HB3 SER 10 HB1 SER 10 9.827 2.965 7.304 76 HG SER 10 HG SER 10 9.811 4.173 4.826 77 H ASP 11 HN ASP 11 8.891 1.612 3.640 78 HA ASP 11 HA ASP 11 6.918 3.281 2.475 79 HB2 ASP 11 HB2 ASP 11 8.664 1.131 1.277 80 HB3 ASP 11 HB1 ASP 11 7.574 2.124 0.325 81 H ARG 12 HN ARG 12 7.107 -0.267 2.847 82 HA ARG 12 HA ARG 12 4.779 -0.876 1.427 83 HB2 ARG 12 HB2 ARG 12 4.836 -3.042 2.413 84 HB3 ARG 12 HB1 ARG 12 6.502 -2.536 2.188 85 HG2 ARG 12 HG2 ARG 12 6.766 -3.248 4.288 86 HG3 ARG 12 HG1 ARG 12 6.046 -1.701 4.721 87 HD2 ARG 12 HD2 ARG 12 4.931 -3.430 5.950 88 HD3 ARG 12 HD1 ARG 12 3.819 -2.792 4.740 89 HE ARG 12 HE ARG 12 5.116 -4.997 3.627 90 HH11 ARG 12 HH11 ARG 12 2.873 -4.329 6.231 91 HH12 ARG 12 HH12 ARG 12 2.125 -5.887 6.149 92 HH21 ARG 12 HH21 ARG 12 4.129 -7.049 3.527 93 HH22 ARG 12 HH22 ARG 12 2.837 -7.431 4.616 94 H LYS 13 HN LYS 13 5.187 -0.004 4.844 95 HA LYS 13 HA LYS 13 2.414 -0.396 5.464 96 HB2 LYS 13 HB2 LYS 13 2.907 0.650 7.606 97 HB3 LYS 13 HB1 LYS 13 4.134 -0.545 7.216 98 HG2 LYS 13 HG2 LYS 13 5.702 1.161 6.622 99 HG3 LYS 13 HG1 LYS 13 4.467 2.412 6.765 100 HD2 LYS 13 HD2 LYS 13 5.914 2.401 8.724 101 HD3 LYS 13 HD1 LYS 13 4.268 1.937 9.161 102 HE2 LYS 13 HE2 LYS 13 4.922 -0.414 9.157 103 HE3 LYS 13 HE1 LYS 13 6.557 0.037 8.680 104 HZ1 LYS 13 HZ1 LYS 13 5.208 0.712 11.236 105 HZ2 LYS 13 HZ2 LYS 13 6.727 1.300 10.776 106 HZ3 LYS 13 HZ3 LYS 13 6.503 -0.358 11.024 107 H LYS 14 HN LYS 14 4.408 2.330 4.475 108 HA LYS 14 HA LYS 14 2.624 4.418 4.995 109 HB2 LYS 14 HB2 LYS 14 5.035 4.674 4.403 110 HB3 LYS 14 HB1 LYS 14 4.632 4.270 2.742 111 HG2 LYS 14 HG2 LYS 14 3.264 6.554 4.096 112 HG3 LYS 14 HG1 LYS 14 4.890 6.752 3.447 113 HD2 LYS 14 HD2 LYS 14 4.098 6.050 1.240 114 HD3 LYS 14 HD1 LYS 14 2.470 5.842 1.885 115 HE2 LYS 14 HE2 LYS 14 3.600 8.471 2.447 116 HE3 LYS 14 HE1 LYS 14 3.476 8.127 0.724 117 HZ1 LYS 14 HZ1 LYS 14 1.278 8.642 0.966 118 H LYS 15 HN LYS 15 2.955 2.354 2.128 119 HA LYS 15 HA LYS 15 1.212 3.679 0.418 120 HB2 LYS 15 HB2 LYS 15 1.751 0.722 0.677 121 HB3 LYS 15 HB1 LYS 15 0.848 1.439 -0.649 122 HG2 LYS 15 HG2 LYS 15 2.837 2.797 -1.212 123 HG3 LYS 15 HG1 LYS 15 3.730 1.954 0.050 124 HD2 LYS 15 HD2 LYS 15 2.383 0.521 -2.227 125 HD3 LYS 15 HD1 LYS 15 4.041 1.109 -2.321 126 HE2 LYS 15 HE2 LYS 15 4.171 -1.173 -1.706 127 HE3 LYS 15 HE1 LYS 15 4.524 -0.244 -0.253 128 HZ1 LYS 15 HZ1 LYS 15 1.748 -1.055 -0.704 129 HZ2 LYS 15 HZ2 LYS 15 2.611 -0.908 0.745 130 HZ3 LYS 15 HZ3 LYS 15 2.850 -2.256 -0.246 131 H ASN 16 HN ASN 16 0.509 1.458 3.055 132 HA ASN 16 HA ASN 16 -2.268 1.183 2.464 133 HB2 ASN 16 HB2 ASN 16 -0.945 -0.432 3.845 134 HB3 ASN 16 HB1 ASN 16 -0.871 0.779 5.117 135 HD21 ASN 16 HD21 ASN 16 -3.835 0.812 3.408 136 HD22 ASN 16 HD22 ASN 16 -4.761 -0.074 4.560 137 H GLN 17 HN GLN 17 -0.426 3.194 4.737 138 HA GLN 17 HA GLN 17 -2.651 4.481 5.906 139 HB2 GLN 17 HB2 GLN 17 -0.497 4.441 7.016 140 HB3 GLN 17 HB1 GLN 17 0.234 5.347 5.700 141 HG2 GLN 17 HG2 GLN 17 -0.167 6.762 7.630 142 HG3 GLN 17 HG1 GLN 17 -1.129 7.283 6.249 143 HE21 GLN 17 HE21 GLN 17 -3.113 7.858 6.761 144 HE22 GLN 17 HE22 GLN 17 -4.066 7.209 8.047 145 H ASP 18 HN ASP 18 -0.499 5.471 3.254 146 HA ASP 18 HA ASP 18 -2.549 7.401 2.412 147 HB2 ASP 18 HB2 ASP 18 -0.681 8.981 1.788 148 HB3 ASP 18 HB1 ASP 18 -0.926 8.765 3.517 149 HN1 NH2 19 HN1 NH2 19 -2.483 5.001 1.241 150 HN2 NH2 19 HN2 NH2 19 -1.802 5.099 -0.343 Start of MODEL 9 1 H1 PHE 1 HN PHE 1 18.942 7.792 -6.818 2 HA PHE 1 HA PHE 1 20.685 8.000 -4.452 3 HB2 PHE 1 HB2 PHE 1 18.699 9.998 -5.539 4 HB3 PHE 1 HB1 PHE 1 19.353 10.095 -3.909 5 HD1 PHE 1 HD1 PHE 1 20.750 9.525 -7.339 6 HD2 PHE 1 HD2 PHE 1 20.994 11.660 -3.664 7 HE1 PHE 1 HE1 PHE 1 22.704 10.755 -8.186 8 HE2 PHE 1 HE2 PHE 1 22.947 12.895 -4.508 9 HZ PHE 1 HZ PHE 1 23.805 12.442 -6.771 10 H GLY 2 HN GLY 2 19.376 5.747 -4.492 11 HA2 GLY 2 HA2 GLY 2 16.699 5.705 -3.626 12 HA3 GLY 2 HA1 GLY 2 17.870 4.420 -3.377 13 H GLY 3 HN GLY 3 15.722 5.895 -1.689 14 HA2 GLY 3 HA2 GLY 3 17.185 7.073 0.476 15 HA3 GLY 3 HA1 GLY 3 15.474 6.682 0.463 16 H PHE 4 HN PHE 4 18.314 4.557 0.065 17 HA PHE 4 HA PHE 4 19.083 2.791 1.266 18 HB2 PHE 4 HB2 PHE 4 19.033 4.385 3.174 19 HB3 PHE 4 HB1 PHE 4 17.391 3.865 3.533 20 HD1 PHE 4 HD1 PHE 4 20.516 2.002 2.693 21 HD2 PHE 4 HD2 PHE 4 17.371 2.662 5.482 22 HE1 PHE 4 HE1 PHE 4 21.406 0.204 4.115 23 HE2 PHE 4 HE2 PHE 4 18.254 0.863 6.912 24 HZ PHE 4 HZ PHE 4 20.275 -0.369 6.228 25 H THR 5 HN THR 5 18.554 0.669 1.426 26 HA THR 5 HA THR 5 16.046 -0.190 0.480 27 HB THR 5 HB THR 5 18.072 -1.514 0.123 28 HG1 THR 5 HG1 THR 5 16.312 -3.081 1.708 29 HG21 THR 5 HG21 THR 5 19.125 -1.115 2.330 30 HG22 THR 5 HG22 THR 5 19.082 -2.824 1.898 31 HG23 THR 5 HG23 THR 5 17.929 -2.182 3.067 32 H GLY 6 HN GLY 6 17.386 -0.043 3.756 33 HA2 GLY 6 HA2 GLY 6 15.504 -1.521 5.152 34 HA3 GLY 6 HA1 GLY 6 16.371 -0.147 5.813 35 H LYS 7 HN LYS 7 15.243 1.789 3.976 36 HA LYS 7 HA LYS 7 13.025 2.661 5.412 37 HB2 LYS 7 HB2 LYS 7 14.631 3.808 3.619 38 HB3 LYS 7 HB1 LYS 7 13.288 3.451 2.548 39 HG2 LYS 7 HG2 LYS 7 13.052 5.033 5.103 40 HG3 LYS 7 HG1 LYS 7 13.256 5.743 3.502 41 HD2 LYS 7 HD2 LYS 7 10.950 4.005 4.381 42 HD3 LYS 7 HD1 LYS 7 10.914 5.757 4.217 43 HE2 LYS 7 HE2 LYS 7 10.875 5.692 1.941 44 HE3 LYS 7 HE1 LYS 7 11.795 4.190 1.856 45 HZ1 LYS 7 HZ1 LYS 7 8.975 4.234 2.697 46 H ARG 8 HN ARG 8 13.174 0.311 2.850 47 HA ARG 8 HA ARG 8 10.749 0.431 1.607 48 HB2 ARG 8 HB2 ARG 8 10.893 -1.935 1.208 49 HB3 ARG 8 HB1 ARG 8 12.516 -1.264 1.144 50 HG2 ARG 8 HG2 ARG 8 12.966 -2.093 3.388 51 HG3 ARG 8 HG1 ARG 8 11.322 -2.722 3.497 52 HD2 ARG 8 HD2 ARG 8 11.768 -4.213 1.608 53 HD3 ARG 8 HD1 ARG 8 13.410 -3.582 1.495 54 HE ARG 8 HE ARG 8 12.489 -5.598 3.256 55 HH11 ARG 8 HH11 ARG 8 14.724 -2.905 3.096 56 HH12 ARG 8 HH12 ARG 8 15.759 -3.533 4.330 57 HH21 ARG 8 HH21 ARG 8 13.860 -6.419 4.883 58 HH22 ARG 8 HH22 ARG 8 15.271 -5.527 5.343 59 H LYS 9 HN LYS 9 11.392 -0.744 4.865 60 HA LYS 9 HA LYS 9 8.940 -1.966 5.407 61 HB2 LYS 9 HB2 LYS 9 10.874 -2.140 6.903 62 HB3 LYS 9 HB1 LYS 9 10.726 -0.436 7.308 63 HG2 LYS 9 HG2 LYS 9 9.823 -1.860 9.064 64 HG3 LYS 9 HG1 LYS 9 8.572 -0.844 8.348 65 HD2 LYS 9 HD2 LYS 9 7.743 -2.694 7.050 66 HD3 LYS 9 HD1 LYS 9 9.076 -3.718 7.581 67 HE2 LYS 9 HE2 LYS 9 6.949 -2.544 9.371 68 HE3 LYS 9 HE1 LYS 9 6.979 -4.202 8.776 69 HZ1 LYS 9 HZ1 LYS 9 7.885 -4.275 10.922 70 HZ2 LYS 9 HZ2 LYS 9 8.850 -2.910 10.672 71 HZ3 LYS 9 HZ3 LYS 9 9.225 -4.364 9.892 72 H SER 10 HN SER 10 9.915 1.409 5.958 73 HA SER 10 HA SER 10 7.382 2.271 6.901 74 HB2 SER 10 HB2 SER 10 9.441 3.523 7.382 75 HB3 SER 10 HB1 SER 10 9.627 3.889 5.668 76 HG SER 10 HG SER 10 7.942 5.252 5.758 77 H ASP 11 HN ASP 11 8.846 2.055 3.714 78 HA ASP 11 HA ASP 11 7.027 3.633 2.270 79 HB2 ASP 11 HB2 ASP 11 8.454 1.168 1.252 80 HB3 ASP 11 HB1 ASP 11 7.833 2.496 0.287 81 H ARG 12 HN ARG 12 7.042 0.151 2.964 82 HA ARG 12 HA ARG 12 4.686 -0.489 1.557 83 HB2 ARG 12 HB2 ARG 12 5.887 -1.868 3.967 84 HB3 ARG 12 HB1 ARG 12 4.658 -2.550 2.914 85 HG2 ARG 12 HG2 ARG 12 7.462 -1.816 2.102 86 HG3 ARG 12 HG1 ARG 12 6.861 -3.444 2.409 87 HD2 ARG 12 HD2 ARG 12 5.275 -3.211 0.562 88 HD3 ARG 12 HD1 ARG 12 5.859 -1.575 0.262 89 HE ARG 12 HE ARG 12 7.029 -3.977 -0.660 90 HH11 ARG 12 HH11 ARG 12 7.887 -0.786 0.517 91 HH12 ARG 12 HH12 ARG 12 9.426 -0.779 -0.273 92 HH21 ARG 12 HH21 ARG 12 9.054 -3.952 -1.700 93 HH22 ARG 12 HH22 ARG 12 10.086 -2.571 -1.536 94 H LYS 13 HN LYS 13 5.249 0.313 4.959 95 HA LYS 13 HA LYS 13 2.618 -0.002 5.862 96 HB2 LYS 13 HB2 LYS 13 4.567 0.229 7.355 97 HB3 LYS 13 HB1 LYS 13 4.740 1.905 6.870 98 HG2 LYS 13 HG2 LYS 13 2.226 0.889 8.153 99 HG3 LYS 13 HG1 LYS 13 3.615 1.398 9.108 100 HD2 LYS 13 HD2 LYS 13 2.348 3.182 7.041 101 HD3 LYS 13 HD1 LYS 13 1.779 3.118 8.705 102 HE2 LYS 13 HE2 LYS 13 3.283 4.952 8.542 103 HE3 LYS 13 HE1 LYS 13 4.108 3.678 9.433 104 HZ1 LYS 13 HZ1 LYS 13 4.515 3.786 6.541 105 HZ2 LYS 13 HZ2 LYS 13 5.593 3.349 7.766 106 HZ3 LYS 13 HZ3 LYS 13 5.260 4.979 7.475 107 H LYS 14 HN LYS 14 4.287 2.876 4.618 108 HA LYS 14 HA LYS 14 2.122 4.657 4.896 109 HB2 LYS 14 HB2 LYS 14 4.688 4.658 3.397 110 HB3 LYS 14 HB1 LYS 14 3.465 5.808 2.891 111 HG2 LYS 14 HG2 LYS 14 4.560 5.561 5.681 112 HG3 LYS 14 HG1 LYS 14 5.070 6.752 4.487 113 HD2 LYS 14 HD2 LYS 14 2.261 6.471 5.553 114 HD3 LYS 14 HD1 LYS 14 3.444 7.642 6.133 115 HE2 LYS 14 HE2 LYS 14 2.260 8.920 4.637 116 HE3 LYS 14 HE1 LYS 14 3.564 8.327 3.613 117 HZ1 LYS 14 HZ1 LYS 14 2.005 6.757 2.653 118 H LYS 15 HN LYS 15 3.184 2.686 2.136 119 HA LYS 15 HA LYS 15 1.413 3.641 0.223 120 HB2 LYS 15 HB2 LYS 15 3.288 2.035 -0.179 121 HB3 LYS 15 HB1 LYS 15 2.308 0.767 0.540 122 HG2 LYS 15 HG2 LYS 15 1.406 2.343 -1.852 123 HG3 LYS 15 HG1 LYS 15 2.372 0.874 -1.986 124 HD2 LYS 15 HD2 LYS 15 0.212 0.335 -0.225 125 HD3 LYS 15 HD1 LYS 15 -0.445 1.136 -1.653 126 HE2 LYS 15 HE2 LYS 15 -0.433 -1.268 -1.969 127 HE3 LYS 15 HE1 LYS 15 0.702 -0.502 -3.080 128 HZ1 LYS 15 HZ1 LYS 15 1.514 -2.559 -1.922 129 HZ2 LYS 15 HZ2 LYS 15 1.542 -1.667 -0.486 130 HZ3 LYS 15 HZ3 LYS 15 2.524 -1.208 -1.786 131 H ASN 16 HN ASN 16 0.919 1.280 2.786 132 HA ASN 16 HA ASN 16 -1.731 0.566 1.966 133 HB2 ASN 16 HB2 ASN 16 -0.349 -1.015 3.212 134 HB3 ASN 16 HB1 ASN 16 -0.273 0.098 4.573 135 HD21 ASN 16 HD21 ASN 16 -1.571 -0.414 6.175 136 HD22 ASN 16 HD22 ASN 16 -3.096 -1.215 6.039 137 H GLN 17 HN GLN 17 -0.420 2.558 4.632 138 HA GLN 17 HA GLN 17 -2.987 3.288 5.601 139 HB2 GLN 17 HB2 GLN 17 -1.911 4.474 7.252 140 HB3 GLN 17 HB1 GLN 17 -0.670 3.317 6.801 141 HG2 GLN 17 HG2 GLN 17 0.475 4.981 5.496 142 HG3 GLN 17 HG1 GLN 17 -0.810 6.146 5.791 143 HE21 GLN 17 HE21 GLN 17 -0.286 4.291 8.557 144 HE22 GLN 17 HE22 GLN 17 0.752 5.384 9.393 145 H ASP 18 HN ASP 18 -0.618 5.055 3.609 146 HA ASP 18 HA ASP 18 -2.207 7.394 3.351 147 HB2 ASP 18 HB2 ASP 18 0.120 6.346 1.737 148 HB3 ASP 18 HB1 ASP 18 -0.675 7.872 1.374 149 HN1 NH2 19 HN1 NH2 19 -1.653 4.637 1.172 150 HN2 NH2 19 HN2 NH2 19 -3.051 4.909 0.196 Start of MODEL 10 1 H1 PHE 1 HN PHE 1 16.349 2.562 -7.207 2 HA PHE 1 HA PHE 1 14.517 1.417 -6.501 3 HB2 PHE 1 HB2 PHE 1 13.072 0.317 -8.297 4 HB3 PHE 1 HB1 PHE 1 13.291 2.058 -8.412 5 HD1 PHE 1 HD1 PHE 1 15.755 -0.518 -9.464 6 HD2 PHE 1 HD2 PHE 1 12.873 2.366 -10.692 7 HE1 PHE 1 HE1 PHE 1 16.507 -0.766 -11.790 8 HE2 PHE 1 HE2 PHE 1 13.621 2.122 -13.023 9 HZ PHE 1 HZ PHE 1 15.440 0.555 -13.576 10 H GLY 2 HN GLY 2 17.115 0.172 -6.496 11 HA2 GLY 2 HA2 GLY 2 16.708 -2.605 -7.230 12 HA3 GLY 2 HA1 GLY 2 18.148 -1.918 -6.498 13 H GLY 3 HN GLY 3 18.509 -3.135 -4.744 14 HA2 GLY 3 HA2 GLY 3 16.425 -4.262 -3.143 15 HA3 GLY 3 HA1 GLY 3 18.143 -4.282 -2.782 16 H PHE 4 HN PHE 4 15.743 -3.748 -1.087 17 HA PHE 4 HA PHE 4 16.854 -1.600 0.430 18 HB2 PHE 4 HB2 PHE 4 14.932 -0.073 0.338 19 HB3 PHE 4 HB1 PHE 4 15.672 -0.256 -1.247 20 HD1 PHE 4 HD2 PHE 4 14.568 -2.207 -2.703 21 HD2 PHE 4 HD1 PHE 4 12.648 -0.102 0.455 22 HE1 PHE 4 HE2 PHE 4 12.377 -2.791 -3.655 23 HE2 PHE 4 HE1 PHE 4 10.452 -0.682 -0.491 24 HZ PHE 4 HZ PHE 4 10.314 -2.026 -2.548 25 H THR 5 HN THR 5 16.456 -1.973 2.526 26 HA THR 5 HA THR 5 14.250 -3.809 3.196 27 HB THR 5 HB THR 5 16.799 -3.369 4.760 28 HG1 THR 5 HG1 THR 5 17.450 -4.519 3.031 29 HG21 THR 5 HG21 THR 5 15.571 -5.847 5.337 30 HG22 THR 5 HG22 THR 5 14.310 -4.618 5.421 31 HG23 THR 5 HG23 THR 5 15.763 -4.458 6.405 32 H GLY 6 HN GLY 6 16.224 -1.379 4.933 33 HA2 GLY 6 HA2 GLY 6 14.287 -0.750 6.858 34 HA3 GLY 6 HA1 GLY 6 15.621 0.297 6.390 35 H LYS 7 HN LYS 7 15.005 0.779 3.754 36 HA LYS 7 HA LYS 7 13.077 2.838 3.955 37 HB2 LYS 7 HB2 LYS 7 14.922 3.064 2.426 38 HB3 LYS 7 HB1 LYS 7 14.475 1.588 1.587 39 HG2 LYS 7 HG2 LYS 7 13.888 3.566 0.301 40 HG3 LYS 7 HG1 LYS 7 12.456 2.642 0.754 41 HD2 LYS 7 HD2 LYS 7 12.335 4.261 2.771 42 HD3 LYS 7 HD1 LYS 7 13.425 5.273 1.823 43 HE2 LYS 7 HE2 LYS 7 11.132 5.948 1.437 44 HE3 LYS 7 HE1 LYS 7 11.803 5.240 -0.033 45 HZ1 LYS 7 HZ1 LYS 7 10.622 3.118 0.919 46 H ARG 8 HN ARG 8 12.923 -0.502 2.934 47 HA ARG 8 HA ARG 8 10.551 -0.442 1.434 48 HB2 ARG 8 HB2 ARG 8 12.199 -2.340 1.578 49 HB3 ARG 8 HB1 ARG 8 11.532 -2.723 3.157 50 HG2 ARG 8 HG2 ARG 8 9.280 -2.899 1.955 51 HG3 ARG 8 HG1 ARG 8 10.231 -2.944 0.470 52 HD2 ARG 8 HD2 ARG 8 9.941 -5.197 1.004 53 HD3 ARG 8 HD1 ARG 8 11.554 -4.828 1.612 54 HE ARG 8 HE ARG 8 10.808 -5.324 3.705 55 HH11 ARG 8 HH11 ARG 8 8.011 -4.583 1.727 56 HH12 ARG 8 HH12 ARG 8 6.876 -4.926 2.987 57 HH21 ARG 8 HH21 ARG 8 9.300 -5.789 5.359 58 HH22 ARG 8 HH22 ARG 8 7.607 -5.608 5.048 59 H LYS 9 HN LYS 9 11.069 -1.155 4.882 60 HA LYS 9 HA LYS 9 8.410 -1.676 5.546 61 HB2 LYS 9 HB2 LYS 9 10.378 -2.157 6.992 62 HB3 LYS 9 HB1 LYS 9 10.493 -0.439 7.349 63 HG2 LYS 9 HG2 LYS 9 8.316 -0.478 8.406 64 HG3 LYS 9 HG1 LYS 9 8.113 -2.177 7.973 65 HD2 LYS 9 HD2 LYS 9 10.063 -2.746 9.353 66 HD3 LYS 9 HD1 LYS 9 10.229 -1.047 9.806 67 HE2 LYS 9 HE2 LYS 9 8.009 -1.105 10.829 68 HE3 LYS 9 HE1 LYS 9 7.835 -2.797 10.364 69 HZ1 LYS 9 HZ1 LYS 9 9.826 -3.266 11.742 70 HZ2 LYS 9 HZ2 LYS 9 8.504 -2.702 12.633 71 HZ3 LYS 9 HZ3 LYS 9 9.793 -1.664 12.286 72 H SER 10 HN SER 10 10.147 1.413 5.484 73 HA SER 10 HA SER 10 8.089 2.940 6.671 74 HB2 SER 10 HB2 SER 10 10.409 3.724 6.567 75 HB3 SER 10 HB1 SER 10 10.295 3.846 4.811 76 HG SER 10 HG SER 10 9.170 5.462 6.791 77 H ASP 11 HN ASP 11 8.993 2.601 3.233 78 HA ASP 11 HA ASP 11 6.790 4.159 2.321 79 HB2 ASP 11 HB2 ASP 11 8.670 2.324 0.838 80 HB3 ASP 11 HB1 ASP 11 7.477 3.354 0.056 81 H ARG 12 HN ARG 12 7.399 0.649 2.318 82 HA ARG 12 HA ARG 12 5.090 -0.127 0.955 83 HB2 ARG 12 HB2 ARG 12 7.136 -1.526 1.698 84 HB3 ARG 12 HB1 ARG 12 6.247 -1.763 3.194 85 HG2 ARG 12 HG2 ARG 12 5.758 -3.643 1.904 86 HG3 ARG 12 HG1 ARG 12 4.340 -2.607 1.730 87 HD2 ARG 12 HD2 ARG 12 5.114 -1.834 -0.422 88 HD3 ARG 12 HD1 ARG 12 6.625 -2.723 -0.236 89 HE ARG 12 HE ARG 12 5.555 -4.577 -1.004 90 HH11 ARG 12 HH11 ARG 12 3.114 -2.352 0.160 91 HH12 ARG 12 HH12 ARG 12 1.793 -3.362 -0.317 92 HH21 ARG 12 HH21 ARG 12 3.809 -5.902 -1.631 93 HH22 ARG 12 HH22 ARG 12 2.186 -5.377 -1.334 94 H LYS 13 HN LYS 13 5.624 0.324 4.430 95 HA LYS 13 HA LYS 13 2.980 -0.420 5.180 96 HB2 LYS 13 HB2 LYS 13 4.866 -0.543 6.748 97 HB3 LYS 13 HB1 LYS 13 5.022 1.207 6.703 98 HG2 LYS 13 HG2 LYS 13 2.860 1.473 7.742 99 HG3 LYS 13 HG1 LYS 13 2.586 -0.268 7.685 100 HD2 LYS 13 HD2 LYS 13 4.520 -0.607 9.165 101 HD3 LYS 13 HD1 LYS 13 4.750 1.142 9.242 102 HE2 LYS 13 HE2 LYS 13 2.563 1.407 10.268 103 HE3 LYS 13 HE1 LYS 13 2.274 -0.327 10.139 104 HZ1 LYS 13 HZ1 LYS 13 4.190 1.088 11.893 105 HZ2 LYS 13 HZ2 LYS 13 4.367 -0.560 11.548 106 HZ3 LYS 13 HZ3 LYS 13 2.972 -0.004 12.326 107 H LYS 14 HN LYS 14 4.563 2.681 4.530 108 HA LYS 14 HA LYS 14 2.437 4.336 5.343 109 HB2 LYS 14 HB2 LYS 14 4.650 5.260 5.021 110 HB3 LYS 14 HB1 LYS 14 4.627 4.820 3.321 111 HG2 LYS 14 HG2 LYS 14 4.147 7.041 3.178 112 HG3 LYS 14 HG1 LYS 14 2.519 6.377 3.262 113 HD2 LYS 14 HD2 LYS 14 4.069 7.442 5.623 114 HD3 LYS 14 HD1 LYS 14 2.875 8.364 4.719 115 HE2 LYS 14 HE2 LYS 14 2.201 5.746 6.021 116 HE3 LYS 14 HE1 LYS 14 2.166 7.250 6.917 117 HZ1 LYS 14 HZ1 LYS 14 -0.040 6.808 6.080 118 H LYS 15 HN LYS 15 3.219 2.901 2.196 119 HA LYS 15 HA LYS 15 1.198 4.167 0.711 120 HB2 LYS 15 HB2 LYS 15 2.685 1.579 0.332 121 HB3 LYS 15 HB1 LYS 15 1.441 2.100 -0.798 122 HG2 LYS 15 HG2 LYS 15 2.695 4.151 -1.234 123 HG3 LYS 15 HG1 LYS 15 3.941 3.628 -0.099 124 HD2 LYS 15 HD2 LYS 15 4.401 1.677 -1.489 125 HD3 LYS 15 HD1 LYS 15 3.132 2.170 -2.616 126 HE2 LYS 15 HE2 LYS 15 4.366 4.262 -3.047 127 HE3 LYS 15 HE1 LYS 15 5.646 3.711 -1.970 128 HZ1 LYS 15 HZ1 LYS 15 5.046 1.769 -3.974 129 HZ2 LYS 15 HZ2 LYS 15 6.526 2.484 -3.582 130 HZ3 LYS 15 HZ3 LYS 15 5.477 3.251 -4.662 131 H ASN 16 HN ASN 16 1.115 1.333 2.784 132 HA ASN 16 HA ASN 16 -1.414 0.367 1.917 133 HB2 ASN 16 HB2 ASN 16 0.334 -0.952 3.179 134 HB3 ASN 16 HB1 ASN 16 -0.128 -0.062 4.621 135 HD21 ASN 16 HD21 ASN 16 -2.800 -0.633 2.592 136 HD22 ASN 16 HD22 ASN 16 -3.426 -2.008 3.422 137 H GLN 17 HN GLN 17 -0.382 2.424 4.621 138 HA GLN 17 HA GLN 17 -3.065 2.821 5.585 139 HB2 GLN 17 HB2 GLN 17 -1.098 2.801 7.089 140 HB3 GLN 17 HB1 GLN 17 -0.517 4.270 6.321 141 HG2 GLN 17 HG2 GLN 17 -2.568 5.425 7.070 142 HG3 GLN 17 HG1 GLN 17 -3.046 3.958 7.920 143 HE21 GLN 17 HE21 GLN 17 -2.572 3.933 9.997 144 HE22 GLN 17 HE22 GLN 17 -1.276 4.784 10.757 145 H ASP 18 HN ASP 18 -0.631 4.957 4.093 146 HA ASP 18 HA ASP 18 -2.829 6.687 3.163 147 HB2 ASP 18 HB2 ASP 18 -1.335 8.631 3.481 148 HB3 ASP 18 HB1 ASP 18 -1.662 7.795 4.994 149 HN1 NH2 19 HN1 NH2 19 -1.760 4.586 1.638 150 HN2 NH2 19 HN2 NH2 19 -0.922 5.261 0.288 Start of MODEL 11 1 H1 PHE 1 HN PHE 1 17.223 -11.660 4.153 2 HA PHE 1 HA PHE 1 15.428 -12.907 2.197 3 HB2 PHE 1 HB2 PHE 1 15.320 -13.734 4.530 4 HB3 PHE 1 HB1 PHE 1 14.870 -12.117 5.066 5 HD1 PHE 1 HD2 PHE 1 13.731 -14.253 2.219 6 HD2 PHE 1 HD1 PHE 1 12.674 -12.121 5.749 7 HE1 PHE 1 HE2 PHE 1 11.363 -14.789 1.829 8 HE2 PHE 1 HE1 PHE 1 10.303 -12.655 5.364 9 HZ PHE 1 HZ PHE 1 9.646 -13.989 3.401 10 H GLY 2 HN GLY 2 15.927 -9.906 4.014 11 HA2 GLY 2 HA2 GLY 2 13.642 -8.502 3.353 12 HA3 GLY 2 HA1 GLY 2 15.214 -7.765 3.613 13 H GLY 3 HN GLY 3 12.875 -7.398 1.637 14 HA2 GLY 3 HA2 GLY 3 13.638 -8.041 -0.957 15 HA3 GLY 3 HA1 GLY 3 12.649 -6.658 -0.520 16 H PHE 4 HN PHE 4 14.420 -5.093 0.884 17 HA PHE 4 HA PHE 4 16.919 -4.768 -0.443 18 HB2 PHE 4 HB2 PHE 4 15.027 -3.946 -2.081 19 HB3 PHE 4 HB1 PHE 4 15.014 -2.529 -1.041 20 HD1 PHE 4 HD1 PHE 4 18.158 -4.298 -1.603 21 HD2 PHE 4 HD2 PHE 4 15.647 -1.126 -2.931 22 HE1 PHE 4 HE1 PHE 4 20.028 -3.360 -2.894 23 HE2 PHE 4 HE2 PHE 4 17.517 -0.185 -4.222 24 HZ PHE 4 HZ PHE 4 19.709 -1.304 -4.206 25 H THR 5 HN THR 5 17.022 -1.887 -0.045 26 HA THR 5 HA THR 5 17.970 -1.744 2.526 27 HB THR 5 HB THR 5 16.744 0.579 1.021 28 HG1 THR 5 HG1 THR 5 18.282 -0.071 -0.352 29 HG21 THR 5 HG21 THR 5 18.566 0.334 3.379 30 HG22 THR 5 HG22 THR 5 17.214 1.435 3.116 31 HG23 THR 5 HG23 THR 5 18.744 1.707 2.285 32 H GLY 6 HN GLY 6 17.193 -1.124 4.497 33 HA2 GLY 6 HA2 GLY 6 14.760 -1.905 5.414 34 HA3 GLY 6 HA1 GLY 6 15.695 -0.635 6.181 35 H LYS 7 HN LYS 7 15.416 1.140 3.811 36 HA LYS 7 HA LYS 7 13.391 2.798 4.519 37 HB2 LYS 7 HB2 LYS 7 14.849 3.665 2.940 38 HB3 LYS 7 HB1 LYS 7 14.746 2.245 1.911 39 HG2 LYS 7 HG2 LYS 7 13.705 4.093 0.808 40 HG3 LYS 7 HG1 LYS 7 12.462 2.927 1.258 41 HD2 LYS 7 HD2 LYS 7 12.102 4.369 3.336 42 HD3 LYS 7 HD1 LYS 7 13.082 5.588 2.515 43 HE2 LYS 7 HE2 LYS 7 10.788 6.081 2.068 44 HE3 LYS 7 HE1 LYS 7 11.501 5.447 0.585 45 HZ1 LYS 7 HZ1 LYS 7 10.456 3.233 1.512 46 H ARG 8 HN ARG 8 13.083 -0.057 2.459 47 HA ARG 8 HA ARG 8 10.565 0.349 1.391 48 HB2 ARG 8 HB2 ARG 8 10.442 -2.033 1.044 49 HB3 ARG 8 HB1 ARG 8 12.096 -1.505 0.769 50 HG2 ARG 8 HG2 ARG 8 12.417 -3.427 1.982 51 HG3 ARG 8 HG1 ARG 8 12.445 -2.206 3.254 52 HD2 ARG 8 HD2 ARG 8 9.975 -2.666 3.570 53 HD3 ARG 8 HD1 ARG 8 10.183 -4.049 2.504 54 HE ARG 8 HE ARG 8 12.083 -4.212 4.558 55 HH11 ARG 8 HH11 ARG 8 8.619 -4.450 4.111 56 HH12 ARG 8 HH12 ARG 8 8.396 -5.518 5.455 57 HH21 ARG 8 HH21 ARG 8 11.782 -5.611 6.337 58 HH22 ARG 8 HH22 ARG 8 10.190 -6.178 6.719 59 H LYS 9 HN LYS 9 11.436 -0.692 4.634 60 HA LYS 9 HA LYS 9 8.946 -1.711 5.434 61 HB2 LYS 9 HB2 LYS 9 11.019 -2.053 6.711 62 HB3 LYS 9 HB1 LYS 9 11.037 -0.347 7.138 63 HG2 LYS 9 HG2 LYS 9 8.950 -0.619 8.369 64 HG3 LYS 9 HG1 LYS 9 8.899 -2.324 7.918 65 HD2 LYS 9 HD2 LYS 9 11.091 -1.028 9.540 66 HD3 LYS 9 HD1 LYS 9 9.748 -1.950 10.213 67 HE2 LYS 9 HE2 LYS 9 10.487 -3.916 8.918 68 HE3 LYS 9 HE1 LYS 9 11.861 -2.985 8.324 69 HZ1 LYS 9 HZ1 LYS 9 11.374 -3.391 11.215 70 HZ2 LYS 9 HZ2 LYS 9 12.799 -2.896 10.452 71 HZ3 LYS 9 HZ3 LYS 9 12.269 -4.493 10.292 72 H SER 10 HN SER 10 10.285 1.559 5.944 73 HA SER 10 HA SER 10 8.040 2.647 7.208 74 HB2 SER 10 HB2 SER 10 8.971 4.855 6.601 75 HB3 SER 10 HB1 SER 10 10.211 3.774 7.233 76 HG SER 10 HG SER 10 11.049 3.545 5.233 77 H ASP 11 HN ASP 11 8.906 2.592 3.766 78 HA ASP 11 HA ASP 11 6.579 4.025 2.943 79 HB2 ASP 11 HB2 ASP 11 8.522 2.334 1.356 80 HB3 ASP 11 HB1 ASP 11 7.258 3.339 0.649 81 H ARG 12 HN ARG 12 7.352 0.624 3.363 82 HA ARG 12 HA ARG 12 5.299 -0.579 1.930 83 HB2 ARG 12 HB2 ARG 12 7.124 -1.839 2.976 84 HB3 ARG 12 HB1 ARG 12 6.511 -1.437 4.571 85 HG2 ARG 12 HG2 ARG 12 5.837 -3.638 4.200 86 HG3 ARG 12 HG1 ARG 12 4.392 -2.677 3.889 87 HD2 ARG 12 HD2 ARG 12 6.282 -3.723 1.780 88 HD3 ARG 12 HD1 ARG 12 4.745 -4.463 2.218 89 HE ARG 12 HE ARG 12 5.137 -2.261 0.476 90 HH11 ARG 12 HH11 ARG 12 2.882 -3.532 2.841 91 HH12 ARG 12 HH12 ARG 12 1.532 -2.661 2.197 92 HH21 ARG 12 HH21 ARG 12 3.361 -1.127 -0.361 93 HH22 ARG 12 HH22 ARG 12 1.802 -1.293 0.377 94 H LYS 13 HN LYS 13 5.291 0.487 5.327 95 HA LYS 13 HA LYS 13 2.540 -0.130 5.737 96 HB2 LYS 13 HB2 LYS 13 2.781 1.167 7.838 97 HB3 LYS 13 HB1 LYS 13 4.009 -0.075 7.642 98 HG2 LYS 13 HG2 LYS 13 5.647 1.573 7.016 99 HG3 LYS 13 HG1 LYS 13 4.427 2.845 7.032 100 HD2 LYS 13 HD2 LYS 13 5.350 1.228 9.409 101 HD3 LYS 13 HD1 LYS 13 5.776 2.904 9.064 102 HE2 LYS 13 HE2 LYS 13 3.025 1.828 9.680 103 HE3 LYS 13 HE1 LYS 13 4.025 2.829 10.732 104 HZ1 LYS 13 HZ1 LYS 13 3.902 4.579 8.996 105 HZ2 LYS 13 HZ2 LYS 13 2.407 4.210 9.696 106 HZ3 LYS 13 HZ3 LYS 13 2.783 3.627 8.154 107 H LYS 14 HN LYS 14 4.279 2.791 4.778 108 HA LYS 14 HA LYS 14 2.157 4.617 5.081 109 HB2 LYS 14 HB2 LYS 14 4.529 5.272 4.777 110 HB3 LYS 14 HB1 LYS 14 4.447 4.735 3.106 111 HG2 LYS 14 HG2 LYS 14 2.353 6.639 3.767 112 HG3 LYS 14 HG1 LYS 14 3.971 7.285 4.037 113 HD2 LYS 14 HD2 LYS 14 3.668 7.840 1.832 114 HD3 LYS 14 HD1 LYS 14 4.430 6.262 1.659 115 HE2 LYS 14 HE2 LYS 14 2.494 6.550 0.166 116 HE3 LYS 14 HE1 LYS 14 2.280 5.221 1.295 117 HZ1 LYS 14 HZ1 LYS 14 1.150 7.622 2.309 118 H LYS 15 HN LYS 15 3.279 2.866 2.179 119 HA LYS 15 HA LYS 15 1.439 3.865 0.364 120 HB2 LYS 15 HB2 LYS 15 3.362 2.419 -0.237 121 HB3 LYS 15 HB1 LYS 15 2.516 1.037 0.450 122 HG2 LYS 15 HG2 LYS 15 0.723 1.339 -1.207 123 HG3 LYS 15 HG1 LYS 15 1.625 2.682 -1.912 124 HD2 LYS 15 HD2 LYS 15 3.476 1.167 -2.433 125 HD3 LYS 15 HD1 LYS 15 2.584 -0.174 -1.714 126 HE2 LYS 15 HE2 LYS 15 0.821 0.106 -3.385 127 HE3 LYS 15 HE1 LYS 15 1.715 1.443 -4.106 128 HZ1 LYS 15 HZ1 LYS 15 3.500 -0.071 -4.657 129 HZ2 LYS 15 HZ2 LYS 15 2.046 -0.643 -5.305 130 HZ3 LYS 15 HZ3 LYS 15 2.688 -1.360 -3.915 131 H ASN 16 HN ASN 16 1.064 1.375 2.793 132 HA ASN 16 HA ASN 16 -1.507 0.503 1.896 133 HB2 ASN 16 HB2 ASN 16 0.042 -0.954 3.164 134 HB3 ASN 16 HB1 ASN 16 -0.148 0.090 4.567 135 HD21 ASN 16 HD21 ASN 16 -1.153 -2.710 3.180 136 HD22 ASN 16 HD22 ASN 16 -2.673 -2.900 3.981 137 H GLN 17 HN GLN 17 -0.359 2.694 4.464 138 HA GLN 17 HA GLN 17 -2.950 3.157 5.517 139 HB2 GLN 17 HB2 GLN 17 -1.976 4.729 6.982 140 HB3 GLN 17 HB1 GLN 17 -0.798 3.447 6.771 141 HG2 GLN 17 HG2 GLN 17 0.525 5.299 6.685 142 HG3 GLN 17 HG1 GLN 17 0.207 5.031 4.976 143 HE21 GLN 17 HE21 GLN 17 0.185 6.993 4.099 144 HE22 GLN 17 HE22 GLN 17 -0.763 8.327 4.649 145 H ASP 18 HN ASP 18 -1.010 4.996 3.153 146 HA ASP 18 HA ASP 18 -3.081 7.009 2.971 147 HB2 ASP 18 HB2 ASP 18 -1.696 7.912 1.052 148 HB3 ASP 18 HB1 ASP 18 -0.923 7.902 2.625 149 HN1 NH2 19 HN1 NH2 19 -2.053 4.216 1.104 150 HN2 NH2 19 HN2 NH2 19 -3.382 4.242 0.001 Start of MODEL 12 1 H1 PHE 1 HN PHE 1 18.013 2.941 11.044 2 HA PHE 1 HA PHE 1 16.191 0.664 11.250 3 HB2 PHE 1 HB2 PHE 1 16.302 0.529 8.832 4 HB3 PHE 1 HB1 PHE 1 15.960 2.186 9.308 5 HD1 PHE 1 HD2 PHE 1 18.644 -0.072 8.112 6 HD2 PHE 1 HD1 PHE 1 17.345 3.946 8.634 7 HE1 PHE 1 HE2 PHE 1 20.520 0.711 6.725 8 HE2 PHE 1 HE1 PHE 1 19.213 4.736 7.244 9 HZ PHE 1 HZ PHE 1 20.804 3.118 6.289 10 H GLY 2 HN GLY 2 16.868 -1.446 10.389 11 HA2 GLY 2 HA2 GLY 2 19.277 -2.323 11.589 12 HA3 GLY 2 HA1 GLY 2 18.247 -3.278 10.538 13 H GLY 3 HN GLY 3 19.725 -4.240 9.211 14 HA2 GLY 3 HA2 GLY 3 22.004 -2.838 8.167 15 HA3 GLY 3 HA1 GLY 3 21.463 -4.443 7.699 16 H PHE 4 HN PHE 4 19.161 -4.237 6.562 17 HA PHE 4 HA PHE 4 18.763 -1.982 4.881 18 HB2 PHE 4 HB2 PHE 4 19.180 -3.329 2.719 19 HB3 PHE 4 HB1 PHE 4 20.572 -2.652 3.556 20 HD1 PHE 4 HD1 PHE 4 18.686 -5.800 2.973 21 HD2 PHE 4 HD2 PHE 4 22.296 -4.011 4.350 22 HE1 PHE 4 HE1 PHE 4 19.754 -8.016 3.052 23 HE2 PHE 4 HE2 PHE 4 23.367 -6.221 4.427 24 HZ PHE 4 HZ PHE 4 22.098 -8.228 3.776 25 H THR 5 HN THR 5 16.652 -1.902 4.726 26 HA THR 5 HA THR 5 14.920 -3.623 3.523 27 HB THR 5 HB THR 5 15.429 -5.356 5.178 28 HG1 THR 5 HG1 THR 5 12.832 -4.311 5.697 29 HG21 THR 5 HG21 THR 5 16.018 -3.797 7.043 30 HG22 THR 5 HG22 THR 5 14.947 -5.117 7.516 31 HG23 THR 5 HG23 THR 5 14.296 -3.497 7.266 32 H GLY 6 HN GLY 6 15.402 -1.426 6.218 33 HA2 GLY 6 HA2 GLY 6 12.934 -0.572 6.927 34 HA3 GLY 6 HA1 GLY 6 14.295 0.523 6.750 35 H LYS 7 HN LYS 7 14.615 0.391 3.939 36 HA LYS 7 HA LYS 7 12.838 2.340 3.047 37 HB2 LYS 7 HB2 LYS 7 14.917 2.010 1.904 38 HB3 LYS 7 HB1 LYS 7 14.524 0.342 1.537 39 HG2 LYS 7 HG2 LYS 7 14.212 1.378 -0.489 40 HG3 LYS 7 HG1 LYS 7 12.575 1.355 0.161 41 HD2 LYS 7 HD2 LYS 7 14.451 3.708 0.379 42 HD3 LYS 7 HD1 LYS 7 13.261 3.518 -0.907 43 HE2 LYS 7 HE2 LYS 7 12.741 3.827 2.045 44 HE3 LYS 7 HE1 LYS 7 12.347 4.969 0.760 45 HZ1 LYS 7 HZ1 LYS 7 11.112 2.336 0.638 46 H ARG 8 HN ARG 8 12.813 -1.147 2.254 47 HA ARG 8 HA ARG 8 10.446 -1.142 0.765 48 HB2 ARG 8 HB2 ARG 8 12.176 -3.021 1.035 49 HB3 ARG 8 HB1 ARG 8 11.314 -3.447 2.506 50 HG2 ARG 8 HG2 ARG 8 10.209 -4.826 1.112 51 HG3 ARG 8 HG1 ARG 8 9.252 -3.378 0.794 52 HD2 ARG 8 HD2 ARG 8 9.865 -4.423 -1.299 53 HD3 ARG 8 HD1 ARG 8 10.702 -2.879 -1.142 54 HE ARG 8 HE ARG 8 12.346 -4.947 -0.158 55 HH11 ARG 8 HH11 ARG 8 11.101 -3.713 -3.186 56 HH12 ARG 8 HH12 ARG 8 12.441 -4.292 -4.116 57 HH21 ARG 8 HH21 ARG 8 14.108 -5.715 -1.391 58 HH22 ARG 8 HH22 ARG 8 14.146 -5.429 -3.098 59 H LYS 9 HN LYS 9 10.977 -1.455 4.234 60 HA LYS 9 HA LYS 9 8.263 -2.077 4.840 61 HB2 LYS 9 HB2 LYS 9 10.518 -1.105 6.591 62 HB3 LYS 9 HB1 LYS 9 8.928 -1.548 7.199 63 HG2 LYS 9 HG2 LYS 9 9.269 -3.815 6.202 64 HG3 LYS 9 HG1 LYS 9 10.927 -3.334 5.838 65 HD2 LYS 9 HD2 LYS 9 10.826 -4.600 7.919 66 HD3 LYS 9 HD1 LYS 9 11.334 -2.937 8.222 67 HE2 LYS 9 HE2 LYS 9 9.196 -2.346 9.070 68 HE3 LYS 9 HE1 LYS 9 8.478 -3.851 8.496 69 HZ1 LYS 9 HZ1 LYS 9 9.399 -3.403 10.999 70 HZ2 LYS 9 HZ2 LYS 9 10.686 -4.249 10.298 71 HZ3 LYS 9 HZ3 LYS 9 9.136 -4.928 10.319 72 H SER 10 HN SER 10 10.135 0.868 5.590 73 HA SER 10 HA SER 10 8.021 2.410 6.471 74 HB2 SER 10 HB2 SER 10 10.350 3.062 6.797 75 HB3 SER 10 HB1 SER 10 10.528 3.354 5.067 76 HG SER 10 HG SER 10 8.965 4.786 6.943 77 H ASP 11 HN ASP 11 9.300 2.247 3.142 78 HA ASP 11 HA ASP 11 7.486 4.170 2.122 79 HB2 ASP 11 HB2 ASP 11 9.034 2.041 0.640 80 HB3 ASP 11 HB1 ASP 11 8.211 3.403 -0.108 81 H ARG 12 HN ARG 12 7.405 0.602 2.067 82 HA ARG 12 HA ARG 12 4.967 0.514 0.595 83 HB2 ARG 12 HB2 ARG 12 6.707 -1.370 0.850 84 HB3 ARG 12 HB1 ARG 12 5.918 -1.714 2.382 85 HG2 ARG 12 HG2 ARG 12 4.966 -3.174 0.785 86 HG3 ARG 12 HG1 ARG 12 3.762 -1.922 1.103 87 HD2 ARG 12 HD2 ARG 12 4.624 -0.713 -0.924 88 HD3 ARG 12 HD1 ARG 12 5.596 -2.141 -1.277 89 HE ARG 12 HE ARG 12 2.910 -2.911 -0.946 90 HH11 ARG 12 HH11 ARG 12 4.962 -1.202 -3.219 91 HH12 ARG 12 HH12 ARG 12 3.943 -1.536 -4.575 92 HH21 ARG 12 HH21 ARG 12 1.572 -3.340 -2.743 93 HH22 ARG 12 HH22 ARG 12 2.020 -2.748 -4.307 94 H LYS 13 HN LYS 13 5.718 0.221 4.061 95 HA LYS 13 HA LYS 13 3.126 -0.327 4.970 96 HB2 LYS 13 HB2 LYS 13 5.557 -0.031 6.185 97 HB3 LYS 13 HB1 LYS 13 4.726 1.414 6.733 98 HG2 LYS 13 HG2 LYS 13 4.112 0.006 8.395 99 HG3 LYS 13 HG1 LYS 13 2.817 -0.363 7.253 100 HD2 LYS 13 HD2 LYS 13 4.062 -2.292 6.437 101 HD3 LYS 13 HD1 LYS 13 5.401 -1.901 7.514 102 HE2 LYS 13 HE2 LYS 13 4.164 -3.649 8.547 103 HE3 LYS 13 HE1 LYS 13 3.814 -2.169 9.437 104 HZ1 LYS 13 HZ1 LYS 13 1.802 -2.066 7.800 105 HZ2 LYS 13 HZ2 LYS 13 1.733 -3.044 9.176 106 HZ3 LYS 13 HZ3 LYS 13 2.069 -3.731 7.669 107 H LYS 14 HN LYS 14 4.728 2.750 4.276 108 HA LYS 14 HA LYS 14 2.704 4.440 5.294 109 HB2 LYS 14 HB2 LYS 14 4.950 5.277 4.891 110 HB3 LYS 14 HB1 LYS 14 4.794 4.954 3.168 111 HG2 LYS 14 HG2 LYS 14 4.521 7.306 3.574 112 HG3 LYS 14 HG1 LYS 14 2.981 6.624 3.051 113 HD2 LYS 14 HD2 LYS 14 2.498 6.394 5.590 114 HD3 LYS 14 HD1 LYS 14 3.808 7.561 5.777 115 HE2 LYS 14 HE2 LYS 14 1.708 8.738 5.711 116 HE3 LYS 14 HE1 LYS 14 2.607 9.081 4.230 117 HZ1 LYS 14 HZ1 LYS 14 1.153 7.375 3.147 118 H LYS 15 HN LYS 15 3.275 3.095 2.063 119 HA LYS 15 HA LYS 15 1.316 4.478 0.640 120 HB2 LYS 15 HB2 LYS 15 3.007 3.086 -0.452 121 HB3 LYS 15 HB1 LYS 15 2.297 1.641 0.248 122 HG2 LYS 15 HG2 LYS 15 1.240 1.469 -1.712 123 HG3 LYS 15 HG1 LYS 15 0.161 2.701 -1.057 124 HD2 LYS 15 HD2 LYS 15 2.603 3.227 -2.755 125 HD3 LYS 15 HD1 LYS 15 0.936 3.253 -3.326 126 HE2 LYS 15 HE2 LYS 15 0.448 5.091 -1.770 127 HE3 LYS 15 HE1 LYS 15 2.127 5.071 -1.233 128 HZ1 LYS 15 HZ1 LYS 15 2.836 5.686 -3.431 129 HZ2 LYS 15 HZ2 LYS 15 1.677 6.797 -2.902 130 HZ3 LYS 15 HZ3 LYS 15 1.252 5.604 -4.022 131 H ASN 16 HN ASN 16 1.088 1.435 2.438 132 HA ASN 16 HA ASN 16 -1.707 1.076 1.873 133 HB2 ASN 16 HB2 ASN 16 -0.053 -0.789 2.349 134 HB3 ASN 16 HB1 ASN 16 -0.108 -0.296 4.040 135 HD21 ASN 16 HD21 ASN 16 -1.466 -1.415 5.246 136 HD22 ASN 16 HD22 ASN 16 -2.911 -2.189 4.701 137 H GLN 17 HN GLN 17 0.205 2.417 4.486 138 HA GLN 17 HA GLN 17 -1.769 2.590 6.466 139 HB2 GLN 17 HB2 GLN 17 0.704 2.897 6.775 140 HB3 GLN 17 HB1 GLN 17 0.540 4.494 6.060 141 HG2 GLN 17 HG2 GLN 17 -1.043 5.082 7.874 142 HG3 GLN 17 HG1 GLN 17 -0.709 3.517 8.613 143 HE21 GLN 17 HE21 GLN 17 0.720 3.574 10.178 144 HE22 GLN 17 HE22 GLN 17 2.032 4.687 10.321 145 H ASP 18 HN ASP 18 -0.678 5.082 4.143 146 HA ASP 18 HA ASP 18 -2.726 6.923 4.940 147 HB2 ASP 18 HB2 ASP 18 -0.855 6.953 2.562 148 HB3 ASP 18 HB1 ASP 18 -1.952 8.268 2.984 149 HN1 NH2 19 HN1 NH2 19 -2.267 4.778 2.157 150 HN2 NH2 19 HN2 NH2 19 -3.897 4.874 1.596 Start of MODEL 13 1 H1 PHE 1 HN PHE 1 23.888 -7.903 8.857 2 HA PHE 1 HA PHE 1 24.555 -6.627 7.100 3 HB2 PHE 1 HB2 PHE 1 23.969 -9.161 5.557 4 HB3 PHE 1 HB1 PHE 1 24.664 -7.720 4.824 5 HD1 PHE 1 HD1 PHE 1 25.285 -9.750 7.909 6 HD2 PHE 1 HD2 PHE 1 26.925 -7.856 4.466 7 HE1 PHE 1 HE1 PHE 1 27.532 -10.496 8.573 8 HE2 PHE 1 HE2 PHE 1 29.175 -8.602 5.127 9 HZ PHE 1 HZ PHE 1 29.480 -9.925 7.181 10 H GLY 2 HN GLY 2 23.543 -4.998 6.092 11 HA2 GLY 2 HA2 GLY 2 20.694 -4.954 5.958 12 HA3 GLY 2 HA1 GLY 2 21.778 -3.686 5.416 13 H GLY 3 HN GLY 3 20.493 -6.870 4.475 14 HA2 GLY 3 HA2 GLY 3 21.287 -6.837 1.795 15 HA3 GLY 3 HA1 GLY 3 19.901 -7.713 2.425 16 H PHE 4 HN PHE 4 18.256 -5.654 3.246 17 HA PHE 4 HA PHE 4 17.705 -4.255 0.710 18 HB2 PHE 4 HB2 PHE 4 15.684 -5.149 2.775 19 HB3 PHE 4 HB1 PHE 4 15.331 -4.381 1.232 20 HD1 PHE 4 HD1 PHE 4 16.679 -7.439 2.803 21 HD2 PHE 4 HD2 PHE 4 15.175 -5.647 -0.753 22 HE1 PHE 4 HE1 PHE 4 16.571 -9.654 1.738 23 HE2 PHE 4 HE2 PHE 4 15.061 -7.860 -1.823 24 HZ PHE 4 HZ PHE 4 15.757 -9.867 -0.577 25 H THR 5 HN THR 5 16.767 -2.149 0.834 26 HA THR 5 HA THR 5 18.029 -0.394 2.553 27 HB THR 5 HB THR 5 15.398 0.069 1.136 28 HG1 THR 5 HG1 THR 5 16.565 0.318 -0.619 29 HG21 THR 5 HG21 THR 5 16.999 2.402 1.278 30 HG22 THR 5 HG22 THR 5 16.892 1.734 2.906 31 HG23 THR 5 HG23 THR 5 15.421 2.113 2.011 32 H GLY 6 HN GLY 6 17.672 0.438 4.514 33 HA2 GLY 6 HA2 GLY 6 16.012 -0.821 6.379 34 HA3 GLY 6 HA1 GLY 6 16.804 0.726 6.610 35 H LYS 7 HN LYS 7 15.405 2.021 4.385 36 HA LYS 7 HA LYS 7 13.233 3.099 5.752 37 HB2 LYS 7 HB2 LYS 7 14.419 4.180 3.854 38 HB3 LYS 7 HB1 LYS 7 13.617 3.062 2.758 39 HG2 LYS 7 HG2 LYS 7 11.432 3.981 3.792 40 HG3 LYS 7 HG1 LYS 7 12.449 5.309 4.350 41 HD2 LYS 7 HD2 LYS 7 11.361 5.818 2.213 42 HD3 LYS 7 HD1 LYS 7 13.119 5.781 2.063 43 HE2 LYS 7 HE2 LYS 7 11.901 4.646 0.199 44 HE3 LYS 7 HE1 LYS 7 13.060 3.623 1.044 45 HZ1 LYS 7 HZ1 LYS 7 11.339 2.245 1.599 46 H ARG 8 HN ARG 8 13.357 0.063 4.181 47 HA ARG 8 HA ARG 8 10.938 -0.307 2.989 48 HB2 ARG 8 HB2 ARG 8 12.672 -2.107 4.618 49 HB3 ARG 8 HB1 ARG 8 11.072 -2.674 4.166 50 HG2 ARG 8 HG2 ARG 8 13.224 -1.758 2.267 51 HG3 ARG 8 HG1 ARG 8 12.750 -3.430 2.583 52 HD2 ARG 8 HD2 ARG 8 10.361 -2.207 1.956 53 HD3 ARG 8 HD1 ARG 8 11.505 -1.419 0.873 54 HE ARG 8 HE ARG 8 11.571 -3.339 -0.343 55 HH11 ARG 8 HH11 ARG 8 10.486 -4.152 2.886 56 HH12 ARG 8 HH12 ARG 8 10.233 -5.823 2.516 57 HH21 ARG 8 HH21 ARG 8 11.218 -5.538 -0.834 58 HH22 ARG 8 HH22 ARG 8 10.645 -6.613 0.399 59 H LYS 9 HN LYS 9 11.578 -0.117 6.438 60 HA LYS 9 HA LYS 9 9.108 -1.013 7.394 61 HB2 LYS 9 HB2 LYS 9 9.650 0.425 9.414 62 HB3 LYS 9 HB1 LYS 9 10.848 -0.782 8.965 63 HG2 LYS 9 HG2 LYS 9 12.361 0.835 9.033 64 HG3 LYS 9 HG1 LYS 9 11.615 1.510 7.586 65 HD2 LYS 9 HD2 LYS 9 10.147 2.880 8.968 66 HD3 LYS 9 HD1 LYS 9 10.854 2.183 10.427 67 HE2 LYS 9 HE2 LYS 9 11.944 4.246 10.148 68 HE3 LYS 9 HE1 LYS 9 13.087 3.036 9.571 69 HZ1 LYS 9 HZ1 LYS 9 11.914 3.586 7.292 70 HZ2 LYS 9 HZ2 LYS 9 13.198 4.520 7.874 71 HZ3 LYS 9 HZ3 LYS 9 11.609 5.061 8.066 72 H SER 10 HN SER 10 10.119 2.300 6.578 73 HA SER 10 HA SER 10 7.558 3.421 7.169 74 HB2 SER 10 HB2 SER 10 9.513 4.820 7.390 75 HB3 SER 10 HB1 SER 10 9.946 4.559 5.701 76 HG SER 10 HG SER 10 8.437 5.936 5.085 77 H ASP 11 HN ASP 11 9.259 2.603 4.147 78 HA ASP 11 HA ASP 11 7.270 3.555 2.394 79 HB2 ASP 11 HB2 ASP 11 9.404 1.453 2.016 80 HB3 ASP 11 HB1 ASP 11 8.344 1.988 0.716 81 H ARG 12 HN ARG 12 7.819 0.309 3.724 82 HA ARG 12 HA ARG 12 5.738 -0.979 2.323 83 HB2 ARG 12 HB2 ARG 12 7.538 -2.236 3.366 84 HB3 ARG 12 HB1 ARG 12 7.052 -1.676 4.955 85 HG2 ARG 12 HG2 ARG 12 5.220 -3.316 3.237 86 HG3 ARG 12 HG1 ARG 12 6.433 -4.054 4.284 87 HD2 ARG 12 HD2 ARG 12 5.416 -2.705 6.174 88 HD3 ARG 12 HD1 ARG 12 4.090 -2.338 5.076 89 HE ARG 12 HE ARG 12 3.269 -4.433 5.426 90 HH11 ARG 12 HH11 ARG 12 6.618 -4.400 6.472 91 HH12 ARG 12 HH12 ARG 12 6.555 -6.005 7.119 92 HH21 ARG 12 HH21 ARG 12 3.197 -6.540 6.287 93 HH22 ARG 12 HH22 ARG 12 4.615 -7.219 7.014 94 H LYS 13 HN LYS 13 5.816 0.448 5.577 95 HA LYS 13 HA LYS 13 3.120 -0.218 6.168 96 HB2 LYS 13 HB2 LYS 13 5.031 0.287 7.797 97 HB3 LYS 13 HB1 LYS 13 4.682 1.981 7.495 98 HG2 LYS 13 HG2 LYS 13 3.522 1.500 9.451 99 HG3 LYS 13 HG1 LYS 13 2.286 1.421 8.199 100 HD2 LYS 13 HD2 LYS 13 3.741 -1.065 9.000 101 HD3 LYS 13 HD1 LYS 13 2.440 -0.449 10.018 102 HE2 LYS 13 HE2 LYS 13 0.854 -0.652 8.255 103 HE3 LYS 13 HE1 LYS 13 2.115 -0.978 7.071 104 HZ1 LYS 13 HZ1 LYS 13 1.527 -2.753 9.371 105 HZ2 LYS 13 HZ2 LYS 13 2.544 -3.079 8.060 106 HZ3 LYS 13 HZ3 LYS 13 0.874 -2.971 7.825 107 H LYS 14 HN LYS 14 4.670 2.748 4.997 108 HA LYS 14 HA LYS 14 2.311 4.340 5.089 109 HB2 LYS 14 HB2 LYS 14 4.431 5.448 5.121 110 HB3 LYS 14 HB1 LYS 14 4.927 4.681 3.619 111 HG2 LYS 14 HG2 LYS 14 4.351 6.994 3.238 112 HG3 LYS 14 HG1 LYS 14 3.207 5.935 2.413 113 HD2 LYS 14 HD2 LYS 14 1.745 6.210 4.502 114 HD3 LYS 14 HD1 LYS 14 2.801 7.565 4.903 115 HE2 LYS 14 HE2 LYS 14 0.908 8.437 3.739 116 HE3 LYS 14 HE1 LYS 14 2.291 8.522 2.648 117 HZ1 LYS 14 HZ1 LYS 14 1.360 6.351 1.710 118 H LYS 15 HN LYS 15 3.875 2.526 2.444 119 HA LYS 15 HA LYS 15 2.239 3.399 0.359 120 HB2 LYS 15 HB2 LYS 15 4.319 2.003 0.121 121 HB3 LYS 15 HB1 LYS 15 3.374 0.612 0.630 122 HG2 LYS 15 HG2 LYS 15 3.481 0.538 -1.729 123 HG3 LYS 15 HG1 LYS 15 1.849 1.067 -1.317 124 HD2 LYS 15 HD2 LYS 15 2.541 3.407 -1.704 125 HD3 LYS 15 HD1 LYS 15 4.138 2.831 -2.187 126 HE2 LYS 15 HE2 LYS 15 1.556 2.052 -3.534 127 HE3 LYS 15 HE1 LYS 15 2.633 3.327 -4.099 128 HZ1 LYS 15 HZ1 LYS 15 3.633 0.578 -3.689 129 HZ2 LYS 15 HZ2 LYS 15 4.267 1.804 -4.667 130 HZ3 LYS 15 HZ3 LYS 15 2.847 1.007 -5.124 131 H ASN 16 HN ASN 16 1.815 0.704 2.609 132 HA ASN 16 HA ASN 16 -0.606 -0.278 1.517 133 HB2 ASN 16 HB2 ASN 16 0.482 -0.479 4.337 134 HB3 ASN 16 HB1 ASN 16 -0.886 -1.397 3.726 135 HD21 ASN 16 HD21 ASN 16 0.853 -1.378 1.069 136 HD22 ASN 16 HD22 ASN 16 1.881 -2.738 1.327 137 H GLN 17 HN GLN 17 0.131 2.146 3.955 138 HA GLN 17 HA GLN 17 -2.482 2.569 4.899 139 HB2 GLN 17 HB2 GLN 17 0.096 4.029 5.033 140 HB3 GLN 17 HB1 GLN 17 -1.356 4.932 5.425 141 HG2 GLN 17 HG2 GLN 17 -1.934 3.224 7.102 142 HG3 GLN 17 HG1 GLN 17 -0.425 2.393 6.737 143 HE21 GLN 17 HE21 GLN 17 1.223 2.856 7.997 144 HE22 GLN 17 HE22 GLN 17 1.409 4.286 8.948 145 H ASP 18 HN ASP 18 -0.615 4.403 2.464 146 HA ASP 18 HA ASP 18 -2.849 6.098 1.855 147 HB2 ASP 18 HB2 ASP 18 -0.210 5.717 0.428 148 HB3 ASP 18 HB1 ASP 18 -1.402 6.945 0.011 149 HN1 NH2 19 HN1 NH2 19 -1.072 3.769 -0.182 150 HN2 NH2 19 HN2 NH2 19 -2.443 3.298 -1.123 Start of MODEL 14 1 H1 PHE 1 HN PHE 1 19.740 10.153 -2.298 2 HA PHE 1 HA PHE 1 19.120 8.661 -3.929 3 HB2 PHE 1 HB2 PHE 1 19.724 6.221 -3.675 4 HB3 PHE 1 HB1 PHE 1 21.084 7.332 -3.745 5 HD1 PHE 1 HD1 PHE 1 18.879 6.353 -0.893 6 HD2 PHE 1 HD2 PHE 1 22.798 6.365 -2.555 7 HE1 PHE 1 HE1 PHE 1 19.764 5.398 1.188 8 HE2 PHE 1 HE2 PHE 1 23.685 5.403 -0.472 9 HZ PHE 1 HZ PHE 1 22.165 4.917 1.402 10 H GLY 2 HN GLY 2 17.651 6.580 -4.058 11 HA2 GLY 2 HA2 GLY 2 15.350 7.163 -2.456 12 HA3 GLY 2 HA1 GLY 2 15.475 5.922 -3.689 13 H GLY 3 HN GLY 3 15.474 3.878 -3.063 14 HA2 GLY 3 HA2 GLY 3 14.844 3.002 -0.550 15 HA3 GLY 3 HA1 GLY 3 15.612 1.994 -1.762 16 H PHE 4 HN PHE 4 15.859 2.080 1.188 17 HA PHE 4 HA PHE 4 18.699 1.769 1.332 18 HB2 PHE 4 HB2 PHE 4 18.777 3.401 3.386 19 HB3 PHE 4 HB1 PHE 4 18.971 4.020 1.754 20 HD1 PHE 4 HD2 PHE 4 15.873 3.067 3.598 21 HD2 PHE 4 HD1 PHE 4 18.156 6.180 1.806 22 HE1 PHE 4 HE2 PHE 4 14.030 4.643 3.990 23 HE2 PHE 4 HE1 PHE 4 16.314 7.762 2.198 24 HZ PHE 4 HZ PHE 4 14.246 6.992 3.291 25 H THR 5 HN THR 5 17.353 -0.289 1.689 26 HA THR 5 HA THR 5 16.762 -2.036 2.978 27 HB THR 5 HB THR 5 17.687 -2.294 5.220 28 HG1 THR 5 HG1 THR 5 18.422 -0.648 6.361 29 HG21 THR 5 HG21 THR 5 19.288 -2.930 3.699 30 HG22 THR 5 HG22 THR 5 20.150 -1.655 4.559 31 HG23 THR 5 HG23 THR 5 19.417 -1.319 2.991 32 H GLY 6 HN GLY 6 16.439 0.527 5.452 33 HA2 GLY 6 HA2 GLY 6 14.058 -0.483 6.540 34 HA3 GLY 6 HA1 GLY 6 14.639 1.163 6.728 35 H LYS 7 HN LYS 7 14.573 1.476 3.730 36 HA LYS 7 HA LYS 7 12.182 2.814 3.460 37 HB2 LYS 7 HB2 LYS 7 14.045 3.224 1.982 38 HB3 LYS 7 HB1 LYS 7 13.948 1.594 1.336 39 HG2 LYS 7 HG2 LYS 7 13.030 3.161 -0.241 40 HG3 LYS 7 HG1 LYS 7 11.743 2.129 0.382 41 HD2 LYS 7 HD2 LYS 7 11.413 4.060 2.106 42 HD3 LYS 7 HD1 LYS 7 12.288 5.021 0.912 43 HE2 LYS 7 HE2 LYS 7 9.907 5.232 0.539 44 HE3 LYS 7 HE1 LYS 7 10.641 4.339 -0.796 45 HZ1 LYS 7 HZ1 LYS 7 9.848 2.289 0.467 46 H ARG 8 HN ARG 8 12.857 -0.596 2.738 47 HA ARG 8 HA ARG 8 10.544 -1.136 1.250 48 HB2 ARG 8 HB2 ARG 8 12.133 -2.977 3.039 49 HB3 ARG 8 HB1 ARG 8 10.869 -3.510 1.940 50 HG2 ARG 8 HG2 ARG 8 12.200 -2.485 0.077 51 HG3 ARG 8 HG1 ARG 8 13.509 -2.263 1.237 52 HD2 ARG 8 HD2 ARG 8 13.804 -4.323 -0.053 53 HD3 ARG 8 HD1 ARG 8 13.567 -4.662 1.661 54 HE ARG 8 HE ARG 8 11.764 -5.906 1.069 55 HH11 ARG 8 HH11 ARG 8 12.233 -3.522 -1.462 56 HH12 ARG 8 HH12 ARG 8 10.866 -4.053 -2.379 57 HH21 ARG 8 HH21 ARG 8 9.972 -6.597 -0.150 58 HH22 ARG 8 HH22 ARG 8 9.583 -5.800 -1.637 59 H LYS 9 HN LYS 9 11.110 -1.725 4.716 60 HA LYS 9 HA LYS 9 8.452 -2.525 5.242 61 HB2 LYS 9 HB2 LYS 9 10.302 -3.046 6.770 62 HB3 LYS 9 HB1 LYS 9 10.471 -1.339 7.157 63 HG2 LYS 9 HG2 LYS 9 8.338 -1.294 8.224 64 HG3 LYS 9 HG1 LYS 9 7.964 -2.924 7.662 65 HD2 LYS 9 HD2 LYS 9 8.604 -2.954 10.004 66 HD3 LYS 9 HD1 LYS 9 9.797 -3.811 9.027 67 HE2 LYS 9 HE2 LYS 9 11.188 -1.737 9.038 68 HE3 LYS 9 HE1 LYS 9 10.026 -1.023 10.157 69 HZ1 LYS 9 HZ1 LYS 9 11.381 -3.588 10.739 70 HZ2 LYS 9 HZ2 LYS 9 10.582 -2.557 11.815 71 HZ3 LYS 9 HZ3 LYS 9 12.071 -2.100 11.156 72 H SER 10 HN SER 10 10.064 0.617 5.520 73 HA SER 10 HA SER 10 8.052 2.091 6.704 74 HB2 SER 10 HB2 SER 10 10.301 2.981 6.289 75 HB3 SER 10 HB1 SER 10 9.979 3.006 4.555 76 HG SER 10 HG SER 10 9.509 4.922 6.244 77 H ASP 11 HN ASP 11 8.590 1.635 3.202 78 HA ASP 11 HA ASP 11 6.195 2.988 2.464 79 HB2 ASP 11 HB2 ASP 11 8.085 1.225 0.918 80 HB3 ASP 11 HB1 ASP 11 6.658 1.956 0.190 81 H ARG 12 HN ARG 12 6.962 -0.392 3.091 82 HA ARG 12 HA ARG 12 4.833 -1.649 1.862 83 HB2 ARG 12 HB2 ARG 12 6.767 -2.707 3.138 84 HB3 ARG 12 HB1 ARG 12 5.827 -2.428 4.597 85 HG2 ARG 12 HG2 ARG 12 4.198 -3.955 3.999 86 HG3 ARG 12 HG1 ARG 12 4.629 -3.898 2.289 87 HD2 ARG 12 HD2 ARG 12 6.947 -4.788 3.396 88 HD3 ARG 12 HD1 ARG 12 5.752 -5.505 4.476 89 HE ARG 12 HE ARG 12 5.295 -6.998 2.828 90 HH11 ARG 12 HH11 ARG 12 6.564 -4.106 1.300 91 HH12 ARG 12 HH12 ARG 12 6.450 -4.755 -0.298 92 HH21 ARG 12 HH21 ARG 12 5.147 -7.838 0.711 93 HH22 ARG 12 HH22 ARG 12 5.649 -6.869 -0.634 94 H LYS 13 HN LYS 13 4.908 -0.115 5.062 95 HA LYS 13 HA LYS 13 2.055 -0.574 5.412 96 HB2 LYS 13 HB2 LYS 13 2.399 0.589 7.609 97 HB3 LYS 13 HB1 LYS 13 3.340 -0.879 7.395 98 HG2 LYS 13 HG2 LYS 13 5.331 0.391 6.955 99 HG3 LYS 13 HG1 LYS 13 4.421 1.900 6.969 100 HD2 LYS 13 HD2 LYS 13 5.662 1.505 9.072 101 HD3 LYS 13 HD1 LYS 13 3.919 1.626 9.315 102 HE2 LYS 13 HE2 LYS 13 4.943 -0.196 10.624 103 HE3 LYS 13 HE1 LYS 13 3.729 -0.771 9.485 104 HZ1 LYS 13 HZ1 LYS 13 5.831 -2.098 9.600 105 HZ2 LYS 13 HZ2 LYS 13 6.631 -0.790 8.890 106 HZ3 LYS 13 HZ3 LYS 13 5.398 -1.582 8.048 107 H LYS 14 HN LYS 14 4.256 2.110 4.778 108 HA LYS 14 HA LYS 14 2.417 4.217 5.110 109 HB2 LYS 14 HB2 LYS 14 5.016 3.943 3.645 110 HB3 LYS 14 HB1 LYS 14 4.083 5.426 3.526 111 HG2 LYS 14 HG2 LYS 14 4.627 4.369 6.240 112 HG3 LYS 14 HG1 LYS 14 5.979 5.057 5.344 113 HD2 LYS 14 HD2 LYS 14 4.947 6.754 6.734 114 HD3 LYS 14 HD1 LYS 14 4.709 7.132 5.030 115 HE2 LYS 14 HE2 LYS 14 2.604 5.653 6.571 116 HE3 LYS 14 HE1 LYS 14 2.738 7.405 6.694 117 HZ1 LYS 14 HZ1 LYS 14 2.375 6.073 4.091 118 H LYS 15 HN LYS 15 3.112 2.181 2.337 119 HA LYS 15 HA LYS 15 2.054 3.662 0.278 120 HB2 LYS 15 HB2 LYS 15 3.203 1.455 0.078 121 HB3 LYS 15 HB1 LYS 15 1.727 0.678 0.630 122 HG2 LYS 15 HG2 LYS 15 0.542 1.508 -1.325 123 HG3 LYS 15 HG1 LYS 15 2.002 2.340 -1.866 124 HD2 LYS 15 HD2 LYS 15 1.752 0.251 -3.073 125 HD3 LYS 15 HD1 LYS 15 3.158 0.167 -2.010 126 HE2 LYS 15 HE2 LYS 15 1.895 -1.111 -0.384 127 HE3 LYS 15 HE1 LYS 15 0.433 -0.955 -1.356 128 HZ1 LYS 15 HZ1 LYS 15 1.016 -2.762 -2.470 129 HZ2 LYS 15 HZ2 LYS 15 2.400 -2.929 -1.513 130 HZ3 LYS 15 HZ3 LYS 15 2.471 -2.048 -2.954 131 H ASN 16 HN ASN 16 0.321 1.487 2.478 132 HA ASN 16 HA ASN 16 -2.246 2.282 1.362 133 HB2 ASN 16 HB2 ASN 16 -3.222 0.624 2.854 134 HB3 ASN 16 HB1 ASN 16 -1.873 -0.076 1.967 135 HD21 ASN 16 HD21 ASN 16 -3.281 0.165 4.932 136 HD22 ASN 16 HD22 ASN 16 -1.927 -0.230 5.927 137 H GLN 17 HN GLN 17 -0.419 2.694 4.352 138 HA GLN 17 HA GLN 17 -2.520 4.088 5.720 139 HB2 GLN 17 HB2 GLN 17 -0.708 2.649 6.759 140 HB3 GLN 17 HB1 GLN 17 0.402 3.974 6.457 141 HG2 GLN 17 HG2 GLN 17 -0.326 4.027 8.740 142 HG3 GLN 17 HG1 GLN 17 -0.975 5.425 7.886 143 HE21 GLN 17 HE21 GLN 17 -1.715 3.169 10.104 144 HE22 GLN 17 HE22 GLN 17 -3.429 3.083 9.900 145 H ASP 18 HN ASP 18 -1.424 5.267 3.125 146 HA ASP 18 HA ASP 18 -1.403 8.006 4.004 147 HB2 ASP 18 HB2 ASP 18 1.053 6.865 2.646 148 HB3 ASP 18 HB1 ASP 18 0.719 8.583 2.796 149 HN1 NH2 19 HN1 NH2 19 -0.698 5.866 1.233 150 HN2 NH2 19 HN2 NH2 19 -1.650 6.754 0.097 Start of MODEL 15 1 H1 PHE 1 HN PHE 1 21.956 3.684 5.081 2 HA PHE 1 HA PHE 1 23.159 3.613 3.139 3 HB2 PHE 1 HB2 PHE 1 25.449 2.718 3.093 4 HB3 PHE 1 HB1 PHE 1 25.224 3.862 4.407 5 HD1 PHE 1 HD2 PHE 1 24.987 0.173 3.809 6 HD2 PHE 1 HD1 PHE 1 26.126 3.324 6.437 7 HE1 PHE 1 HE2 PHE 1 25.874 -1.479 5.400 8 HE2 PHE 1 HE1 PHE 1 27.022 1.677 8.027 9 HZ PHE 1 HZ PHE 1 26.895 -0.727 7.512 10 H GLY 2 HN GLY 2 22.455 0.768 5.002 11 HA2 GLY 2 HA2 GLY 2 23.008 -1.300 3.264 12 HA3 GLY 2 HA1 GLY 2 21.650 -1.287 4.376 13 H GLY 3 HN GLY 3 22.295 -1.991 1.365 14 HA2 GLY 3 HA2 GLY 3 20.473 -0.458 -0.182 15 HA3 GLY 3 HA1 GLY 3 21.167 -2.006 -0.636 16 H PHE 4 HN PHE 4 18.686 -0.590 1.487 17 HA PHE 4 HA PHE 4 16.525 -1.173 1.899 18 HB2 PHE 4 HB2 PHE 4 16.320 -1.579 -0.518 19 HB3 PHE 4 HB1 PHE 4 16.931 -3.213 -0.303 20 HD1 PHE 4 HD2 PHE 4 14.103 -0.956 0.459 21 HD2 PHE 4 HD1 PHE 4 15.510 -4.977 0.338 22 HE1 PHE 4 HE2 PHE 4 11.803 -1.768 0.789 23 HE2 PHE 4 HE1 PHE 4 13.211 -5.794 0.662 24 HZ PHE 4 HZ PHE 4 11.354 -4.189 0.889 25 H THR 5 HN THR 5 16.124 -2.091 3.800 26 HA THR 5 HA THR 5 16.288 -4.923 4.182 27 HB THR 5 HB THR 5 18.198 -3.204 5.786 28 HG1 THR 5 HG1 THR 5 19.397 -3.720 4.096 29 HG21 THR 5 HG21 THR 5 18.877 -5.534 6.661 30 HG22 THR 5 HG22 THR 5 17.292 -6.051 6.087 31 HG23 THR 5 HG23 THR 5 17.416 -4.792 7.315 32 H GLY 6 HN GLY 6 16.730 -2.426 6.669 33 HA2 GLY 6 HA2 GLY 6 14.598 -3.378 8.250 34 HA3 GLY 6 HA1 GLY 6 15.436 -1.853 8.472 35 H LYS 7 HN LYS 7 14.730 -0.872 5.789 36 HA LYS 7 HA LYS 7 12.370 0.479 6.439 37 HB2 LYS 7 HB2 LYS 7 14.102 1.284 4.833 38 HB3 LYS 7 HB1 LYS 7 13.501 0.115 3.663 39 HG2 LYS 7 HG2 LYS 7 11.207 1.280 4.124 40 HG3 LYS 7 HG1 LYS 7 12.222 2.604 4.687 41 HD2 LYS 7 HD2 LYS 7 13.199 2.896 2.575 42 HD3 LYS 7 HD1 LYS 7 12.650 1.315 2.008 43 HE2 LYS 7 HE2 LYS 7 10.991 3.778 2.513 44 HE3 LYS 7 HE1 LYS 7 11.257 2.949 0.980 45 HZ1 LYS 7 HZ1 LYS 7 9.250 2.364 2.854 46 H ARG 8 HN ARG 8 12.676 -2.720 5.222 47 HA ARG 8 HA ARG 8 10.596 -3.081 3.485 48 HB2 ARG 8 HB2 ARG 8 11.489 -4.826 5.772 49 HB3 ARG 8 HB1 ARG 8 10.259 -5.334 4.624 50 HG2 ARG 8 HG2 ARG 8 11.848 -5.165 2.805 51 HG3 ARG 8 HG1 ARG 8 13.084 -4.574 3.916 52 HD2 ARG 8 HD2 ARG 8 11.744 -7.274 4.076 53 HD3 ARG 8 HD1 ARG 8 13.337 -6.973 3.386 54 HE ARG 8 HE ARG 8 14.202 -6.779 5.509 55 HH11 ARG 8 HH11 ARG 8 10.706 -6.986 5.727 56 HH12 ARG 8 HH12 ARG 8 10.699 -7.018 7.457 57 HH21 ARG 8 HH21 ARG 8 14.175 -6.829 7.784 58 HH22 ARG 8 HH22 ARG 8 12.662 -6.934 8.622 59 H LYS 9 HN LYS 9 10.400 -2.825 7.003 60 HA LYS 9 HA LYS 9 7.575 -3.195 7.162 61 HB2 LYS 9 HB2 LYS 9 9.465 -1.870 9.110 62 HB3 LYS 9 HB1 LYS 9 7.813 -2.351 9.469 63 HG2 LYS 9 HG2 LYS 9 8.406 -4.686 9.096 64 HG3 LYS 9 HG1 LYS 9 10.060 -4.210 8.717 65 HD2 LYS 9 HD2 LYS 9 8.709 -3.638 11.352 66 HD3 LYS 9 HD1 LYS 9 9.704 -5.061 11.050 67 HE2 LYS 9 HE2 LYS 9 11.105 -3.474 12.112 68 HE3 LYS 9 HE1 LYS 9 11.567 -3.492 10.412 69 HZ1 LYS 9 HZ1 LYS 9 10.928 -1.374 10.137 70 HZ2 LYS 9 HZ2 LYS 9 11.055 -1.272 11.819 71 HZ3 LYS 9 HZ3 LYS 9 9.547 -1.534 11.104 72 H SER 10 HN SER 10 9.666 -0.330 7.306 73 HA SER 10 HA SER 10 7.709 1.624 7.604 74 HB2 SER 10 HB2 SER 10 10.326 1.884 6.104 75 HB3 SER 10 HB1 SER 10 9.370 3.209 6.767 76 HG SER 10 HG SER 10 9.863 2.550 8.807 77 H ASP 11 HN ASP 11 8.920 0.079 4.664 78 HA ASP 11 HA ASP 11 7.556 1.788 2.858 79 HB2 ASP 11 HB2 ASP 11 8.766 -0.952 2.547 80 HB3 ASP 11 HB1 ASP 11 7.939 -0.144 1.223 81 H ARG 12 HN ARG 12 6.705 -1.338 4.329 82 HA ARG 12 HA ARG 12 4.387 -1.868 2.878 83 HB2 ARG 12 HB2 ARG 12 4.901 -2.447 5.805 84 HB3 ARG 12 HB1 ARG 12 3.617 -3.166 4.842 85 HG2 ARG 12 HG2 ARG 12 5.312 -4.182 3.376 86 HG3 ARG 12 HG1 ARG 12 6.578 -3.506 4.401 87 HD2 ARG 12 HD2 ARG 12 6.251 -5.788 5.035 88 HD3 ARG 12 HD1 ARG 12 5.605 -4.768 6.318 89 HE ARG 12 HE ARG 12 3.536 -5.428 4.531 90 HH11 ARG 12 HH11 ARG 12 5.551 -6.921 6.979 91 HH12 ARG 12 HH12 ARG 12 4.385 -8.143 7.364 92 HH21 ARG 12 HH21 ARG 12 2.010 -7.047 5.040 93 HH22 ARG 12 HH22 ARG 12 2.379 -8.216 6.264 94 H LYS 13 HN LYS 13 4.774 0.051 5.846 95 HA LYS 13 HA LYS 13 2.023 0.815 5.963 96 HB2 LYS 13 HB2 LYS 13 2.729 2.406 7.693 97 HB3 LYS 13 HB1 LYS 13 3.389 0.805 7.985 98 HG2 LYS 13 HG2 LYS 13 5.548 1.520 7.113 99 HG3 LYS 13 HG1 LYS 13 4.889 3.120 6.772 100 HD2 LYS 13 HD2 LYS 13 6.154 3.143 8.850 101 HD3 LYS 13 HD1 LYS 13 4.443 3.437 9.165 102 HE2 LYS 13 HE2 LYS 13 5.337 1.915 10.820 103 HE3 LYS 13 HE1 LYS 13 4.177 1.071 9.798 104 HZ1 LYS 13 HZ1 LYS 13 6.057 0.164 8.533 105 HZ2 LYS 13 HZ2 LYS 13 6.107 -0.294 10.159 106 HZ3 LYS 13 HZ3 LYS 13 7.137 0.921 9.593 107 H LYS 14 HN LYS 14 4.919 2.160 4.514 108 HA LYS 14 HA LYS 14 3.978 4.738 3.931 109 HB2 LYS 14 HB2 LYS 14 6.314 4.366 3.764 110 HB3 LYS 14 HB1 LYS 14 6.100 2.995 2.688 111 HG2 LYS 14 HG2 LYS 14 6.722 4.492 1.130 112 HG3 LYS 14 HG1 LYS 14 5.016 4.912 1.166 113 HD2 LYS 14 HD2 LYS 14 7.262 6.308 2.618 114 HD3 LYS 14 HD1 LYS 14 6.354 6.927 1.243 115 HE2 LYS 14 HE2 LYS 14 4.906 6.181 3.739 116 HE3 LYS 14 HE1 LYS 14 5.809 7.683 3.696 117 HZ1 LYS 14 HZ1 LYS 14 3.665 8.283 2.974 118 H LYS 15 HN LYS 15 3.796 1.727 2.037 119 HA LYS 15 HA LYS 15 2.798 2.826 -0.332 120 HB2 LYS 15 HB2 LYS 15 2.138 0.108 0.820 121 HB3 LYS 15 HB1 LYS 15 1.943 0.591 -0.857 122 HG2 LYS 15 HG2 LYS 15 4.419 0.950 -0.949 123 HG3 LYS 15 HG1 LYS 15 4.511 0.229 0.656 124 HD2 LYS 15 HD2 LYS 15 3.345 -1.783 -0.278 125 HD3 LYS 15 HD1 LYS 15 3.535 -1.065 -1.879 126 HE2 LYS 15 HE2 LYS 15 5.974 -1.032 -1.553 127 HE3 LYS 15 HE1 LYS 15 5.761 -1.794 0.022 128 HZ1 LYS 15 HZ1 LYS 15 4.654 -3.661 -1.177 129 HZ2 LYS 15 HZ2 LYS 15 6.302 -3.488 -1.524 130 HZ3 LYS 15 HZ3 LYS 15 5.143 -2.956 -2.636 131 H ASN 16 HN ASN 16 1.114 1.837 2.602 132 HA ASN 16 HA ASN 16 -1.501 2.268 1.501 133 HB2 ASN 16 HB2 ASN 16 -1.002 0.661 3.359 134 HB3 ASN 16 HB1 ASN 16 -0.697 2.036 4.410 135 HD21 ASN 16 HD21 ASN 16 -3.215 2.530 2.124 136 HD22 ASN 16 HD22 ASN 16 -4.535 2.273 3.203 137 H GLN 17 HN GLN 17 0.622 4.039 3.726 138 HA GLN 17 HA GLN 17 -1.173 6.184 4.183 139 HB2 GLN 17 HB2 GLN 17 0.562 7.196 5.418 140 HB3 GLN 17 HB1 GLN 17 0.778 5.466 5.638 141 HG2 GLN 17 HG2 GLN 17 2.502 5.528 3.850 142 HG3 GLN 17 HG1 GLN 17 2.370 7.285 3.869 143 HE21 GLN 17 HE21 GLN 17 3.797 8.293 5.104 144 HE22 GLN 17 HE22 GLN 17 4.590 7.631 6.489 145 H ASP 18 HN ASP 18 1.388 5.683 1.797 146 HA ASP 18 HA ASP 18 0.408 8.024 0.341 147 HB2 ASP 18 HB2 ASP 18 2.756 8.742 -0.143 148 HB3 ASP 18 HB1 ASP 18 2.283 8.931 1.541 149 HN1 NH2 19 HN1 NH2 19 -0.138 5.381 -0.262 150 HN2 NH2 19 HN2 NH2 19 0.658 4.963 -1.736 Start of MODEL 16 1 H1 PHE 1 HN PHE 1 25.938 -3.357 4.020 2 HA PHE 1 HA PHE 1 25.386 -5.283 2.669 3 HB2 PHE 1 HB2 PHE 1 26.245 -5.941 5.477 4 HB3 PHE 1 HB1 PHE 1 26.027 -7.206 4.275 5 HD1 PHE 1 HD2 PHE 1 27.641 -3.819 4.328 6 HD2 PHE 1 HD1 PHE 1 27.983 -7.957 3.384 7 HE1 PHE 1 HE2 PHE 1 29.923 -3.438 3.498 8 HE2 PHE 1 HE1 PHE 1 30.270 -7.584 2.561 9 HZ PHE 1 HZ PHE 1 31.244 -5.322 2.618 10 H GLY 2 HN GLY 2 23.416 -4.848 5.541 11 HA2 GLY 2 HA2 GLY 2 21.860 -7.127 5.579 12 HA3 GLY 2 HA1 GLY 2 21.266 -5.529 6.003 13 H GLY 3 HN GLY 3 20.215 -7.982 4.424 14 HA2 GLY 3 HA2 GLY 3 19.835 -7.313 1.741 15 HA3 GLY 3 HA1 GLY 3 18.762 -8.332 2.689 16 H PHE 4 HN PHE 4 17.203 -7.113 4.141 17 HA PHE 4 HA PHE 4 15.896 -5.111 2.513 18 HB2 PHE 4 HB2 PHE 4 15.062 -6.342 5.150 19 HB3 PHE 4 HB1 PHE 4 14.068 -5.262 4.176 20 HD1 PHE 4 HD2 PHE 4 14.426 -6.202 1.481 21 HD2 PHE 4 HD1 PHE 4 14.109 -8.440 5.087 22 HE1 PHE 4 HE2 PHE 4 13.601 -8.132 0.202 23 HE2 PHE 4 HE1 PHE 4 13.283 -10.378 3.812 24 HZ PHE 4 HZ PHE 4 13.028 -10.225 1.367 25 H THR 5 HN THR 5 16.278 -3.045 2.650 26 HA THR 5 HA THR 5 17.830 -1.914 4.757 27 HB THR 5 HB THR 5 17.424 0.253 3.593 28 HG1 THR 5 HG1 THR 5 15.827 0.386 2.221 29 HG21 THR 5 HG21 THR 5 18.185 -1.885 1.614 30 HG22 THR 5 HG22 THR 5 19.227 -1.422 2.958 31 HG23 THR 5 HG23 THR 5 18.796 -0.234 1.730 32 H GLY 6 HN GLY 6 17.246 -0.702 6.467 33 HA2 GLY 6 HA2 GLY 6 14.785 -0.994 7.698 34 HA3 GLY 6 HA1 GLY 6 15.940 0.276 8.078 35 H LYS 7 HN LYS 7 15.872 1.577 5.544 36 HA LYS 7 HA LYS 7 13.973 3.509 5.876 37 HB2 LYS 7 HB2 LYS 7 15.667 4.033 4.386 38 HB3 LYS 7 HB1 LYS 7 15.500 2.525 3.503 39 HG2 LYS 7 HG2 LYS 7 14.786 4.411 2.157 40 HG3 LYS 7 HG1 LYS 7 13.432 3.331 2.493 41 HD2 LYS 7 HD2 LYS 7 12.903 4.911 4.444 42 HD3 LYS 7 HD1 LYS 7 14.015 6.039 3.665 43 HE2 LYS 7 HE2 LYS 7 11.775 6.543 2.948 44 HE3 LYS 7 HE1 LYS 7 12.670 5.859 1.590 45 HZ1 LYS 7 HZ1 LYS 7 11.415 3.723 2.765 46 H ARG 8 HN ARG 8 13.584 0.495 4.060 47 HA ARG 8 HA ARG 8 11.203 1.037 2.738 48 HB2 ARG 8 HB2 ARG 8 12.152 -1.600 3.864 49 HB3 ARG 8 HB1 ARG 8 10.858 -1.414 2.689 50 HG2 ARG 8 HG2 ARG 8 12.446 -0.465 1.092 51 HG3 ARG 8 HG1 ARG 8 13.742 -0.663 2.272 52 HD2 ARG 8 HD2 ARG 8 13.430 -3.061 2.268 53 HD3 ARG 8 HD1 ARG 8 12.063 -2.911 1.166 54 HE ARG 8 HE ARG 8 14.789 -3.022 0.457 55 HH11 ARG 8 HH11 ARG 8 11.829 -1.365 -0.440 56 HH12 ARG 8 HH12 ARG 8 12.345 -1.070 -2.064 57 HH21 ARG 8 HH21 ARG 8 15.460 -2.615 -1.686 58 HH22 ARG 8 HH22 ARG 8 14.399 -1.783 -2.772 59 H LYS 9 HN LYS 9 11.695 0.109 6.093 60 HA LYS 9 HA LYS 9 9.189 -0.790 6.774 61 HB2 LYS 9 HB2 LYS 9 9.655 -0.267 9.025 62 HB3 LYS 9 HB1 LYS 9 11.217 -0.591 8.294 63 HG2 LYS 9 HG2 LYS 9 11.613 1.827 8.105 64 HG3 LYS 9 HG1 LYS 9 10.055 2.125 8.878 65 HD2 LYS 9 HD2 LYS 9 10.825 0.921 10.874 66 HD3 LYS 9 HD1 LYS 9 12.390 0.657 10.103 67 HE2 LYS 9 HE2 LYS 9 12.473 2.541 11.658 68 HE3 LYS 9 HE1 LYS 9 12.756 3.069 10.000 69 HZ1 LYS 9 HZ1 LYS 9 10.598 3.970 9.867 70 HZ2 LYS 9 HZ2 LYS 9 11.207 4.485 11.358 71 HZ3 LYS 9 HZ3 LYS 9 10.091 3.215 11.294 72 H SER 10 HN SER 10 10.240 2.611 6.627 73 HA SER 10 HA SER 10 7.661 3.619 7.348 74 HB2 SER 10 HB2 SER 10 10.104 4.989 6.216 75 HB3 SER 10 HB1 SER 10 8.645 5.839 6.724 76 HG SER 10 HG SER 10 10.565 5.421 8.260 77 H ASP 11 HN ASP 11 9.470 3.444 4.289 78 HA ASP 11 HA ASP 11 7.512 4.693 2.702 79 HB2 ASP 11 HB2 ASP 11 9.680 2.726 1.963 80 HB3 ASP 11 HB1 ASP 11 8.677 3.560 0.783 81 H ARG 12 HN ARG 12 8.038 1.272 3.497 82 HA ARG 12 HA ARG 12 5.927 0.323 1.839 83 HB2 ARG 12 HB2 ARG 12 7.875 -1.049 2.735 84 HB3 ARG 12 HB1 ARG 12 7.008 -1.111 4.265 85 HG2 ARG 12 HG2 ARG 12 5.452 -1.886 1.887 86 HG3 ARG 12 HG1 ARG 12 6.783 -2.960 2.312 87 HD2 ARG 12 HD2 ARG 12 4.678 -2.064 4.274 88 HD3 ARG 12 HD1 ARG 12 4.542 -3.532 3.310 89 HE ARG 12 HE ARG 12 7.006 -3.475 4.720 90 HH11 ARG 12 HH11 ARG 12 3.582 -4.028 5.196 91 HH12 ARG 12 HH12 ARG 12 3.817 -5.090 6.543 92 HH21 ARG 12 HH21 ARG 12 7.307 -4.867 6.502 93 HH22 ARG 12 HH22 ARG 12 5.930 -5.567 7.285 94 H LYS 13 HN LYS 13 6.074 1.550 5.132 95 HA LYS 13 HA LYS 13 3.619 0.598 6.106 96 HB2 LYS 13 HB2 LYS 13 5.255 1.729 7.554 97 HB3 LYS 13 HB1 LYS 13 4.989 3.237 6.692 98 HG2 LYS 13 HG2 LYS 13 2.619 3.175 7.440 99 HG3 LYS 13 HG1 LYS 13 3.015 1.764 8.420 100 HD2 LYS 13 HD2 LYS 13 3.073 3.758 9.792 101 HD3 LYS 13 HD1 LYS 13 4.701 3.105 9.623 102 HE2 LYS 13 HE2 LYS 13 4.721 5.524 9.398 103 HE3 LYS 13 HE1 LYS 13 5.177 4.758 7.877 104 HZ1 LYS 13 HZ1 LYS 13 3.537 6.674 7.767 105 HZ2 LYS 13 HZ2 LYS 13 2.396 5.612 8.419 106 HZ3 LYS 13 HZ3 LYS 13 3.116 5.268 6.927 107 H LYS 14 HN LYS 14 4.402 3.644 4.458 108 HA LYS 14 HA LYS 14 1.711 4.557 4.223 109 HB2 LYS 14 HB2 LYS 14 4.334 5.317 2.959 110 HB3 LYS 14 HB1 LYS 14 2.841 6.012 2.351 111 HG2 LYS 14 HG2 LYS 14 3.180 6.158 5.263 112 HG3 LYS 14 HG1 LYS 14 4.357 7.076 4.326 113 HD2 LYS 14 HD2 LYS 14 2.502 8.515 4.840 114 HD3 LYS 14 HD1 LYS 14 2.471 8.154 3.116 115 HE2 LYS 14 HE2 LYS 14 0.864 6.509 5.029 116 HE3 LYS 14 HE1 LYS 14 0.270 8.080 4.498 117 HZ1 LYS 14 HZ1 LYS 14 1.038 6.112 2.471 118 H LYS 15 HN LYS 15 3.758 2.468 2.285 119 HA LYS 15 HA LYS 15 2.370 2.544 -0.157 120 HB2 LYS 15 HB2 LYS 15 4.630 1.369 0.616 121 HB3 LYS 15 HB1 LYS 15 3.573 -0.014 0.832 122 HG2 LYS 15 HG2 LYS 15 4.102 1.490 -1.723 123 HG3 LYS 15 HG1 LYS 15 4.629 -0.139 -1.313 124 HD2 LYS 15 HD2 LYS 15 2.814 -0.656 -2.588 125 HD3 LYS 15 HD1 LYS 15 2.018 -0.511 -1.020 126 HE2 LYS 15 HE2 LYS 15 0.752 0.671 -2.724 127 HE3 LYS 15 HE1 LYS 15 1.415 1.812 -1.558 128 HZ1 LYS 15 HZ1 LYS 15 1.597 2.345 -4.043 129 HZ2 LYS 15 HZ2 LYS 15 2.859 1.219 -4.060 130 HZ3 LYS 15 HZ3 LYS 15 2.961 2.589 -3.073 131 H ASN 16 HN ASN 16 2.079 0.321 2.603 132 HA ASN 16 HA ASN 16 -0.145 -1.122 1.578 133 HB2 ASN 16 HB2 ASN 16 0.859 -0.838 4.418 134 HB3 ASN 16 HB1 ASN 16 -0.342 -2.005 3.891 135 HD21 ASN 16 HD21 ASN 16 1.667 -1.915 1.329 136 HD22 ASN 16 HD22 ASN 16 2.792 -3.139 1.787 137 H GLN 17 HN GLN 17 0.156 1.448 4.001 138 HA GLN 17 HA GLN 17 -2.573 1.605 4.640 139 HB2 GLN 17 HB2 GLN 17 -0.198 3.354 5.046 140 HB3 GLN 17 HB1 GLN 17 -1.787 4.014 5.383 141 HG2 GLN 17 HG2 GLN 17 -1.920 1.623 6.668 142 HG3 GLN 17 HG1 GLN 17 -0.211 2.017 6.841 143 HE21 GLN 17 HE21 GLN 17 -3.080 2.238 8.342 144 HE22 GLN 17 HE22 GLN 17 -2.825 3.655 9.296 145 H ASP 18 HN ASP 18 -0.708 4.053 2.830 146 HA ASP 18 HA ASP 18 -3.084 5.239 1.762 147 HB2 ASP 18 HB2 ASP 18 -0.234 5.673 0.847 148 HB3 ASP 18 HB1 ASP 18 -1.603 6.746 0.589 149 HN1 NH2 19 HN1 NH2 19 -0.448 3.323 0.326 150 HN2 NH2 19 HN2 NH2 19 -1.332 2.846 -1.079 Start of MODEL 17 1 H1 PHE 1 HN PHE 1 19.817 8.033 -1.409 2 HA PHE 1 HA PHE 1 19.894 7.075 -4.196 3 HB2 PHE 1 HB2 PHE 1 21.948 8.384 -3.181 4 HB3 PHE 1 HB1 PHE 1 22.290 6.838 -2.411 5 HD1 PHE 1 HD2 PHE 1 21.104 7.836 -5.807 6 HD2 PHE 1 HD1 PHE 1 23.997 5.737 -3.493 7 HE1 PHE 1 HE2 PHE 1 22.195 7.073 -7.874 8 HE2 PHE 1 HE1 PHE 1 25.096 4.972 -5.559 9 HZ PHE 1 HZ PHE 1 24.194 5.639 -7.753 10 H GLY 2 HN GLY 2 20.731 4.790 -4.383 11 HA2 GLY 2 HA2 GLY 2 19.206 3.079 -2.679 12 HA3 GLY 2 HA1 GLY 2 20.282 2.570 -3.968 13 H GLY 3 HN GLY 3 20.590 4.120 -0.756 14 HA2 GLY 3 HA2 GLY 3 23.135 2.918 -0.246 15 HA3 GLY 3 HA1 GLY 3 22.160 3.825 0.898 16 H PHE 4 HN PHE 4 19.832 2.278 0.880 17 HA PHE 4 HA PHE 4 20.459 -0.481 1.411 18 HB2 PHE 4 HB2 PHE 4 21.095 1.095 3.486 19 HB3 PHE 4 HB1 PHE 4 19.374 0.918 3.808 20 HD1 PHE 4 HD2 PHE 4 18.439 -1.243 4.439 21 HD2 PHE 4 HD1 PHE 4 22.601 -0.779 3.657 22 HE1 PHE 4 HE2 PHE 4 18.880 -3.414 5.509 23 HE2 PHE 4 HE1 PHE 4 23.048 -2.949 4.723 24 HZ PHE 4 HZ PHE 4 21.188 -4.270 5.653 25 H THR 5 HN THR 5 18.583 -1.756 1.537 26 HA THR 5 HA THR 5 16.159 -0.434 0.639 27 HB THR 5 HB THR 5 16.862 -2.538 -0.427 28 HG1 THR 5 HG1 THR 5 14.797 -2.787 -0.753 29 HG21 THR 5 HG21 THR 5 16.411 -3.694 2.320 30 HG22 THR 5 HG22 THR 5 17.879 -3.752 1.342 31 HG23 THR 5 HG23 THR 5 16.458 -4.674 0.855 32 H GLY 6 HN GLY 6 17.158 -0.109 3.467 33 HA2 GLY 6 HA2 GLY 6 15.465 -1.510 5.242 34 HA3 GLY 6 HA1 GLY 6 16.342 -0.034 5.599 35 H LYS 7 HN LYS 7 15.024 1.458 3.400 36 HA LYS 7 HA LYS 7 12.901 2.542 4.863 37 HB2 LYS 7 HB2 LYS 7 12.654 4.069 3.175 38 HB3 LYS 7 HB1 LYS 7 14.278 3.495 2.827 39 HG2 LYS 7 HG2 LYS 7 13.673 2.604 0.866 40 HG3 LYS 7 HG1 LYS 7 12.156 1.969 1.503 41 HD2 LYS 7 HD2 LYS 7 11.437 4.474 1.533 42 HD3 LYS 7 HD1 LYS 7 12.756 4.673 0.377 43 HE2 LYS 7 HE2 LYS 7 10.661 4.323 -0.791 44 HE3 LYS 7 HE1 LYS 7 11.743 2.955 -1.056 45 HZ1 LYS 7 HZ1 LYS 7 10.375 1.644 0.391 46 H ARG 8 HN ARG 8 12.920 -0.355 3.057 47 HA ARG 8 HA ARG 8 10.483 -0.527 1.836 48 HB2 ARG 8 HB2 ARG 8 12.206 -2.340 1.939 49 HB3 ARG 8 HB1 ARG 8 11.690 -2.687 3.580 50 HG2 ARG 8 HG2 ARG 8 9.775 -2.801 1.273 51 HG3 ARG 8 HG1 ARG 8 10.801 -4.170 1.699 52 HD2 ARG 8 HD2 ARG 8 8.775 -2.829 3.494 53 HD3 ARG 8 HD1 ARG 8 8.595 -4.392 2.704 54 HE ARG 8 HE ARG 8 10.911 -4.514 4.232 55 HH11 ARG 8 HH11 ARG 8 7.476 -4.102 4.788 56 HH12 ARG 8 HH12 ARG 8 7.518 -4.843 6.352 57 HH21 ARG 8 HH21 ARG 8 10.958 -5.486 6.288 58 HH22 ARG 8 HH22 ARG 8 9.495 -5.628 7.205 59 H LYS 9 HN LYS 9 11.193 -0.774 5.278 60 HA LYS 9 HA LYS 9 8.711 -1.522 6.279 61 HB2 LYS 9 HB2 LYS 9 10.771 -1.352 7.627 62 HB3 LYS 9 HB1 LYS 9 10.697 0.398 7.501 63 HG2 LYS 9 HG2 LYS 9 8.622 0.425 8.761 64 HG3 LYS 9 HG1 LYS 9 8.635 -1.337 8.844 65 HD2 LYS 9 HD2 LYS 9 9.455 -0.472 10.928 66 HD3 LYS 9 HD1 LYS 9 10.803 -1.204 10.061 67 HE2 LYS 9 HE2 LYS 9 10.299 1.712 9.714 68 HE3 LYS 9 HE1 LYS 9 11.020 1.159 11.222 69 HZ1 LYS 9 HZ1 LYS 9 12.637 1.811 9.464 70 HZ2 LYS 9 HZ2 LYS 9 12.120 0.492 8.545 71 HZ3 LYS 9 HZ3 LYS 9 12.851 0.238 10.046 72 H SER 10 HN SER 10 9.930 1.766 5.626 73 HA SER 10 HA SER 10 7.567 3.090 6.460 74 HB2 SER 10 HB2 SER 10 8.514 5.089 5.411 75 HB3 SER 10 HB1 SER 10 9.749 4.233 6.333 76 HG SER 10 HG SER 10 9.466 4.521 3.565 77 H ASP 11 HN ASP 11 8.741 2.160 3.221 78 HA ASP 11 HA ASP 11 6.604 3.257 1.765 79 HB2 ASP 11 HB2 ASP 11 8.483 0.980 1.155 80 HB3 ASP 11 HB1 ASP 11 7.250 1.505 0.017 81 H ARG 12 HN ARG 12 7.002 0.083 3.265 82 HA ARG 12 HA ARG 12 4.685 -1.117 2.202 83 HB2 ARG 12 HB2 ARG 12 6.680 -2.218 3.391 84 HB3 ARG 12 HB1 ARG 12 5.858 -1.799 4.888 85 HG2 ARG 12 HG2 ARG 12 5.317 -4.055 4.362 86 HG3 ARG 12 HG1 ARG 12 3.878 -3.078 4.067 87 HD2 ARG 12 HD2 ARG 12 4.418 -3.021 1.673 88 HD3 ARG 12 HD1 ARG 12 5.840 -4.018 1.977 89 HE ARG 12 HE ARG 12 3.648 -5.394 2.983 90 HH11 ARG 12 HH11 ARG 12 4.790 -4.268 -0.130 91 HH12 ARG 12 HH12 ARG 12 4.028 -5.550 -1.010 92 HH21 ARG 12 HH21 ARG 12 2.647 -7.083 1.818 93 HH22 ARG 12 HH22 ARG 12 2.809 -7.148 0.095 94 H LYS 13 HN LYS 13 5.222 0.772 5.145 95 HA LYS 13 HA LYS 13 2.520 0.377 6.076 96 HB2 LYS 13 HB2 LYS 13 4.875 1.937 7.093 97 HB3 LYS 13 HB1 LYS 13 3.284 2.115 7.818 98 HG2 LYS 13 HG2 LYS 13 4.749 -0.504 7.567 99 HG3 LYS 13 HG1 LYS 13 4.774 0.523 9.001 100 HD2 LYS 13 HD2 LYS 13 2.317 -0.723 7.761 101 HD3 LYS 13 HD1 LYS 13 3.133 -1.281 9.223 102 HE2 LYS 13 HE2 LYS 13 2.658 0.870 10.300 103 HE3 LYS 13 HE1 LYS 13 1.828 1.414 8.843 104 HZ1 LYS 13 HZ1 LYS 13 0.227 0.652 10.431 105 HZ2 LYS 13 HZ2 LYS 13 1.019 -0.833 10.608 106 HZ3 LYS 13 HZ3 LYS 13 0.261 -0.447 9.145 107 H LYS 14 HN LYS 14 4.386 3.282 5.186 108 HA LYS 14 HA LYS 14 2.244 5.062 5.302 109 HB2 LYS 14 HB2 LYS 14 4.576 5.764 5.374 110 HB3 LYS 14 HB1 LYS 14 4.799 5.258 3.709 111 HG2 LYS 14 HG2 LYS 14 4.585 7.552 3.552 112 HG3 LYS 14 HG1 LYS 14 2.970 6.978 3.155 113 HD2 LYS 14 HD2 LYS 14 3.794 7.898 5.911 114 HD3 LYS 14 HD1 LYS 14 3.067 8.959 4.708 115 HE2 LYS 14 HE2 LYS 14 1.831 6.549 6.028 116 HE3 LYS 14 HE1 LYS 14 1.346 8.233 6.191 117 HZ1 LYS 14 HZ1 LYS 14 1.178 6.973 3.557 118 H LYS 15 HN LYS 15 3.561 3.406 2.420 119 HA LYS 15 HA LYS 15 1.881 4.710 0.580 120 HB2 LYS 15 HB2 LYS 15 3.989 3.350 0.131 121 HB3 LYS 15 HB1 LYS 15 2.967 1.925 0.224 122 HG2 LYS 15 HG2 LYS 15 2.607 4.195 -1.720 123 HG3 LYS 15 HG1 LYS 15 3.388 2.657 -2.078 124 HD2 LYS 15 HD2 LYS 15 1.232 1.530 -1.430 125 HD3 LYS 15 HD1 LYS 15 0.502 3.135 -1.355 126 HE2 LYS 15 HE2 LYS 15 0.050 2.074 -3.497 127 HE3 LYS 15 HE1 LYS 15 1.056 3.508 -3.702 128 HZ1 LYS 15 HZ1 LYS 15 2.228 2.076 -4.981 129 HZ2 LYS 15 HZ2 LYS 15 1.707 0.699 -4.148 130 HZ3 LYS 15 HZ3 LYS 15 2.941 1.659 -3.505 131 H ASN 16 HN ASN 16 1.543 1.464 2.016 132 HA ASN 16 HA ASN 16 -0.988 0.977 0.819 133 HB2 ASN 16 HB2 ASN 16 0.330 -0.395 3.166 134 HB3 ASN 16 HB1 ASN 16 -1.100 -0.983 2.324 135 HD21 ASN 16 HD21 ASN 16 -0.691 -2.519 0.899 136 HD22 ASN 16 HD22 ASN 16 0.763 -2.697 -0.017 137 H GLN 17 HN GLN 17 -0.075 2.309 3.959 138 HA GLN 17 HA GLN 17 -2.686 2.141 5.087 139 HB2 GLN 17 HB2 GLN 17 -0.655 2.248 6.461 140 HB3 GLN 17 HB1 GLN 17 -0.360 3.885 5.896 141 HG2 GLN 17 HG2 GLN 17 -2.406 4.641 6.966 142 HG3 GLN 17 HG1 GLN 17 -2.752 2.993 7.492 143 HE21 GLN 17 HE21 GLN 17 -2.259 2.607 9.524 144 HE22 GLN 17 HE22 GLN 17 -0.996 3.361 10.431 145 H ASP 18 HN ASP 18 -0.856 4.930 3.790 146 HA ASP 18 HA ASP 18 -3.057 6.720 4.092 147 HB2 ASP 18 HB2 ASP 18 -0.567 7.031 2.400 148 HB3 ASP 18 HB1 ASP 18 -1.690 8.321 2.824 149 HN1 NH2 19 HN1 NH2 19 -1.590 5.208 1.222 150 HN2 NH2 19 HN2 NH2 19 -2.982 5.378 0.213 Start of MODEL 18 1 H1 PHE 1 HN PHE 1 15.685 2.933 -7.657 2 HA PHE 1 HA PHE 1 15.925 4.520 -5.799 3 HB2 PHE 1 HB2 PHE 1 13.685 5.449 -4.939 4 HB3 PHE 1 HB1 PHE 1 14.427 6.207 -6.340 5 HD1 PHE 1 HD1 PHE 1 12.090 3.316 -5.768 6 HD2 PHE 1 HD2 PHE 1 12.954 6.893 -7.909 7 HE1 PHE 1 HE1 PHE 1 10.006 3.048 -7.051 8 HE2 PHE 1 HE2 PHE 1 10.873 6.633 -9.187 9 HZ PHE 1 HZ PHE 1 9.396 4.711 -8.760 10 H GLY 2 HN GLY 2 13.560 2.015 -6.501 11 HA2 GLY 2 HA2 GLY 2 13.296 1.334 -3.687 12 HA3 GLY 2 HA1 GLY 2 12.504 0.527 -5.029 13 H GLY 3 HN GLY 3 15.991 1.115 -4.603 14 HA2 GLY 3 HA2 GLY 3 16.483 -1.726 -5.011 15 HA3 GLY 3 HA1 GLY 3 17.692 -0.451 -4.973 16 H PHE 4 HN PHE 4 17.350 0.742 -2.595 17 HA PHE 4 HA PHE 4 18.472 -1.141 -0.770 18 HB2 PHE 4 HB2 PHE 4 18.460 0.810 0.822 19 HB3 PHE 4 HB1 PHE 4 19.308 1.088 -0.694 20 HD1 PHE 4 HD1 PHE 4 15.933 1.593 0.840 21 HD2 PHE 4 HD2 PHE 4 18.908 3.022 -1.849 22 HE1 PHE 4 HE1 PHE 4 14.595 3.618 0.438 23 HE2 PHE 4 HE2 PHE 4 17.577 5.049 -2.251 24 HZ PHE 4 HZ PHE 4 15.419 5.351 -1.106 25 H THR 5 HN THR 5 17.660 -2.034 1.076 26 HA THR 5 HA THR 5 14.738 -2.092 1.311 27 HB THR 5 HB THR 5 16.804 -3.871 2.635 28 HG1 THR 5 HG1 THR 5 16.961 -4.628 0.659 29 HG21 THR 5 HG21 THR 5 13.805 -3.977 2.468 30 HG22 THR 5 HG22 THR 5 14.839 -4.110 3.890 31 HG23 THR 5 HG23 THR 5 14.764 -5.432 2.728 32 H GLY 6 HN GLY 6 16.883 -0.053 2.512 33 HA2 GLY 6 HA2 GLY 6 16.889 -0.198 5.273 34 HA3 GLY 6 HA1 GLY 6 16.934 1.303 4.361 35 H LYS 7 HN LYS 7 14.619 1.810 3.385 36 HA LYS 7 HA LYS 7 12.815 1.863 5.693 37 HB2 LYS 7 HB2 LYS 7 11.694 3.689 4.560 38 HB3 LYS 7 HB1 LYS 7 13.428 3.989 4.534 39 HG2 LYS 7 HG2 LYS 7 13.608 3.510 2.267 40 HG3 LYS 7 HG1 LYS 7 12.081 2.636 2.232 41 HD2 LYS 7 HD2 LYS 7 11.241 5.103 2.992 42 HD3 LYS 7 HD1 LYS 7 12.622 5.515 1.972 43 HE2 LYS 7 HE2 LYS 7 10.517 5.405 0.699 44 HE3 LYS 7 HE1 LYS 7 11.705 4.229 0.139 45 HZ1 LYS 7 HZ1 LYS 7 10.435 2.520 1.315 46 H ARG 8 HN ARG 8 13.005 -0.636 4.240 47 HA ARG 8 HA ARG 8 10.972 -0.872 2.316 48 HB2 ARG 8 HB2 ARG 8 11.249 -3.221 2.453 49 HB3 ARG 8 HB1 ARG 8 12.831 -2.507 2.697 50 HG2 ARG 8 HG2 ARG 8 12.838 -4.131 4.300 51 HG3 ARG 8 HG1 ARG 8 12.230 -2.764 5.233 52 HD2 ARG 8 HD2 ARG 8 10.953 -4.852 5.621 53 HD3 ARG 8 HD1 ARG 8 9.958 -3.545 4.988 54 HE ARG 8 HE ARG 8 9.474 -4.876 3.218 55 HH11 ARG 8 HH11 ARG 8 12.537 -5.987 4.532 56 HH12 ARG 8 HH12 ARG 8 12.698 -7.267 3.380 57 HH21 ARG 8 HH21 ARG 8 9.708 -6.571 1.715 58 HH22 ARG 8 HH22 ARG 8 11.095 -7.604 1.792 59 H LYS 9 HN LYS 9 10.869 -1.453 5.832 60 HA LYS 9 HA LYS 9 8.107 -2.209 5.745 61 HB2 LYS 9 HB2 LYS 9 8.134 -2.134 8.176 62 HB3 LYS 9 HB1 LYS 9 9.524 -3.012 7.569 63 HG2 LYS 9 HG2 LYS 9 9.914 -0.138 8.124 64 HG3 LYS 9 HG1 LYS 9 9.665 -1.195 9.512 65 HD2 LYS 9 HD2 LYS 9 11.501 -2.647 8.645 66 HD3 LYS 9 HD1 LYS 9 11.800 -1.443 7.390 67 HE2 LYS 9 HE2 LYS 9 13.334 -1.172 9.275 68 HE3 LYS 9 HE1 LYS 9 12.284 0.232 9.089 69 HZ1 LYS 9 HZ1 LYS 9 12.675 -0.828 11.421 70 HZ2 LYS 9 HZ2 LYS 9 11.476 -1.913 10.929 71 HZ3 LYS 9 HZ3 LYS 9 11.141 -0.256 10.997 72 H SER 10 HN SER 10 9.841 0.797 6.137 73 HA SER 10 HA SER 10 7.781 2.389 7.176 74 HB2 SER 10 HB2 SER 10 10.197 3.023 5.491 75 HB3 SER 10 HB1 SER 10 9.075 4.284 6.003 76 HG SER 10 HG SER 10 9.492 3.244 8.207 77 H ASP 11 HN ASP 11 8.782 1.936 3.776 78 HA ASP 11 HA ASP 11 6.631 3.449 2.702 79 HB2 ASP 11 HB2 ASP 11 8.585 1.507 1.497 80 HB3 ASP 11 HB1 ASP 11 7.283 2.196 0.541 81 H ARG 12 HN ARG 12 7.126 -0.043 3.116 82 HA ARG 12 HA ARG 12 4.896 -1.011 1.811 83 HB2 ARG 12 HB2 ARG 12 6.424 -1.994 4.196 84 HB3 ARG 12 HB1 ARG 12 5.003 -2.864 3.635 85 HG2 ARG 12 HG2 ARG 12 7.307 -2.195 1.826 86 HG3 ARG 12 HG1 ARG 12 7.239 -3.674 2.784 87 HD2 ARG 12 HD2 ARG 12 5.002 -2.880 0.945 88 HD3 ARG 12 HD1 ARG 12 6.401 -3.775 0.359 89 HE ARG 12 HE ARG 12 4.222 -4.795 1.914 90 HH11 ARG 12 HH11 ARG 12 7.615 -5.244 1.153 91 HH12 ARG 12 HH12 ARG 12 7.628 -6.908 1.629 92 HH21 ARG 12 HH21 ARG 12 4.255 -6.997 2.547 93 HH22 ARG 12 HH22 ARG 12 5.726 -7.902 2.418 94 H LYS 13 HN LYS 13 5.104 0.083 5.180 95 HA LYS 13 HA LYS 13 2.316 -0.421 5.648 96 HB2 LYS 13 HB2 LYS 13 4.071 -0.545 7.429 97 HB3 LYS 13 HB1 LYS 13 4.226 1.205 7.341 98 HG2 LYS 13 HG2 LYS 13 2.081 1.550 8.210 99 HG3 LYS 13 HG1 LYS 13 1.596 -0.120 7.913 100 HD2 LYS 13 HD2 LYS 13 3.265 -0.846 9.605 101 HD3 LYS 13 HD1 LYS 13 3.597 0.852 9.955 102 HE2 LYS 13 HE2 LYS 13 1.010 -0.642 10.348 103 HE3 LYS 13 HE1 LYS 13 2.051 0.043 11.593 104 HZ1 LYS 13 HZ1 LYS 13 1.566 2.262 10.533 105 HZ2 LYS 13 HZ2 LYS 13 0.268 1.531 11.332 106 HZ3 LYS 13 HZ3 LYS 13 0.352 1.490 9.644 107 H LYS 14 HN LYS 14 4.267 2.347 4.714 108 HA LYS 14 HA LYS 14 2.348 4.350 5.201 109 HB2 LYS 14 HB2 LYS 14 4.685 4.931 4.878 110 HB3 LYS 14 HB1 LYS 14 4.632 4.329 3.226 111 HG2 LYS 14 HG2 LYS 14 4.514 6.769 3.310 112 HG3 LYS 14 HG1 LYS 14 3.061 6.061 2.610 113 HD2 LYS 14 HD2 LYS 14 2.046 6.222 4.944 114 HD3 LYS 14 HD1 LYS 14 3.419 7.250 5.352 115 HE2 LYS 14 HE2 LYS 14 1.685 8.727 4.759 116 HE3 LYS 14 HE1 LYS 14 2.748 8.677 3.354 117 HZ1 LYS 14 HZ1 LYS 14 0.031 7.732 3.517 118 H LYS 15 HN LYS 15 3.133 2.612 2.167 119 HA LYS 15 HA LYS 15 1.362 3.912 0.493 120 HB2 LYS 15 HB2 LYS 15 1.261 1.787 -0.838 121 HB3 LYS 15 HB1 LYS 15 2.888 2.334 -0.466 122 HG2 LYS 15 HG2 LYS 15 3.142 0.676 1.218 123 HG3 LYS 15 HG1 LYS 15 1.443 0.222 1.110 124 HD2 LYS 15 HD2 LYS 15 1.845 -0.501 -1.240 125 HD3 LYS 15 HD1 LYS 15 3.564 -0.160 -1.006 126 HE2 LYS 15 HE2 LYS 15 3.725 -1.815 0.716 127 HE3 LYS 15 HE1 LYS 15 1.981 -2.054 0.726 128 HZ1 LYS 15 HZ1 LYS 15 2.048 -3.165 -1.302 129 HZ2 LYS 15 HZ2 LYS 15 3.413 -3.752 -0.494 130 HZ3 LYS 15 HZ3 LYS 15 3.586 -2.581 -1.702 131 H ASN 16 HN ASN 16 0.716 1.366 2.842 132 HA ASN 16 HA ASN 16 -1.950 0.818 2.117 133 HB2 ASN 16 HB2 ASN 16 -0.257 0.344 4.495 134 HB3 ASN 16 HB1 ASN 16 -1.989 0.410 4.811 135 HD21 ASN 16 HD21 ASN 16 -3.083 -1.398 4.569 136 HD22 ASN 16 HD22 ASN 16 -2.571 -2.781 3.669 137 H GLN 17 HN GLN 17 -0.614 3.082 4.527 138 HA GLN 17 HA GLN 17 -3.158 4.148 5.230 139 HB2 GLN 17 HB2 GLN 17 -0.737 4.293 6.400 140 HB3 GLN 17 HB1 GLN 17 -0.778 5.868 5.615 141 HG2 GLN 17 HG2 GLN 17 -3.039 6.200 6.691 142 HG3 GLN 17 HG1 GLN 17 -2.687 4.763 7.647 143 HE21 GLN 17 HE21 GLN 17 -2.571 8.047 7.623 144 HE22 GLN 17 HE22 GLN 17 -1.358 8.303 8.824 145 H ASP 18 HN ASP 18 -0.545 5.405 3.143 146 HA ASP 18 HA ASP 18 -1.637 7.836 2.414 147 HB2 ASP 18 HB2 ASP 18 -0.062 5.936 0.657 148 HB3 ASP 18 HB1 ASP 18 -0.367 7.623 0.282 149 HN1 NH2 19 HN1 NH2 19 -1.962 4.831 0.509 150 HN2 NH2 19 HN2 NH2 19 -3.467 5.259 -0.222 Start of MODEL 19 1 H1 PHE 1 HN PHE 1 18.077 -8.456 8.965 2 HA PHE 1 HA PHE 1 18.530 -5.560 8.742 3 HB2 PHE 1 HB2 PHE 1 20.559 -5.800 10.179 4 HB3 PHE 1 HB1 PHE 1 19.051 -6.101 11.031 5 HD1 PHE 1 HD1 PHE 1 22.128 -7.614 9.733 6 HD2 PHE 1 HD2 PHE 1 18.505 -8.300 11.864 7 HE1 PHE 1 HE1 PHE 1 22.997 -9.782 10.504 8 HE2 PHE 1 HE2 PHE 1 19.371 -10.468 12.640 9 HZ PHE 1 HZ PHE 1 21.620 -11.209 11.966 10 H GLY 2 HN GLY 2 18.410 -7.519 6.634 11 HA2 GLY 2 HA2 GLY 2 21.161 -8.035 5.832 12 HA3 GLY 2 HA1 GLY 2 19.712 -8.512 4.961 13 H GLY 3 HN GLY 3 18.396 -6.439 4.191 14 HA2 GLY 3 HA2 GLY 3 20.163 -5.040 2.397 15 HA3 GLY 3 HA1 GLY 3 18.415 -4.865 2.496 16 H PHE 4 HN PHE 4 21.111 -3.136 2.695 17 HA PHE 4 HA PHE 4 20.509 -1.600 5.080 18 HB2 PHE 4 HB2 PHE 4 22.860 -2.073 4.328 19 HB3 PHE 4 HB1 PHE 4 22.577 -1.014 2.953 20 HD1 PHE 4 HD1 PHE 4 21.683 -0.693 6.564 21 HD2 PHE 4 HD2 PHE 4 23.823 0.895 3.245 22 HE1 PHE 4 HE1 PHE 4 22.348 1.246 7.924 23 HE2 PHE 4 HE2 PHE 4 24.494 2.834 4.599 24 HZ PHE 4 HZ PHE 4 23.755 3.012 6.942 25 H THR 5 HN THR 5 18.280 -1.237 4.016 26 HA THR 5 HA THR 5 18.259 1.469 2.988 27 HB THR 5 HB THR 5 16.623 0.781 1.136 28 HG1 THR 5 HG1 THR 5 18.023 -1.691 1.291 29 HG21 THR 5 HG21 THR 5 18.314 0.869 -0.430 30 HG22 THR 5 HG22 THR 5 19.381 -0.183 0.498 31 HG23 THR 5 HG23 THR 5 19.150 1.494 0.994 32 H GLY 6 HN GLY 6 17.022 2.292 4.545 33 HA2 GLY 6 HA2 GLY 6 14.922 0.958 5.871 34 HA3 GLY 6 HA1 GLY 6 15.224 2.687 5.910 35 H LYS 7 HN LYS 7 14.914 2.979 2.985 36 HA LYS 7 HA LYS 7 12.149 3.515 2.925 37 HB2 LYS 7 HB2 LYS 7 14.332 3.588 0.890 38 HB3 LYS 7 HB1 LYS 7 12.669 3.720 0.353 39 HG2 LYS 7 HG2 LYS 7 13.982 5.518 2.375 40 HG3 LYS 7 HG1 LYS 7 13.755 5.895 0.669 41 HD2 LYS 7 HD2 LYS 7 11.565 5.381 2.683 42 HD3 LYS 7 HD1 LYS 7 12.036 6.954 2.046 43 HE2 LYS 7 HE2 LYS 7 10.240 6.496 0.707 44 HE3 LYS 7 HE1 LYS 7 11.535 5.809 -0.267 45 HZ1 LYS 7 HZ1 LYS 7 10.870 3.616 0.611 46 H ARG 8 HN ARG 8 13.688 0.521 2.508 47 HA ARG 8 HA ARG 8 11.912 -0.477 0.489 48 HB2 ARG 8 HB2 ARG 8 13.771 -1.952 2.364 49 HB3 ARG 8 HB1 ARG 8 12.897 -2.689 1.027 50 HG2 ARG 8 HG2 ARG 8 15.037 -0.584 0.861 51 HG3 ARG 8 HG1 ARG 8 15.139 -2.264 0.321 52 HD2 ARG 8 HD2 ARG 8 13.286 -0.162 -0.795 53 HD3 ARG 8 HD1 ARG 8 14.788 -0.696 -1.546 54 HE ARG 8 HE ARG 8 13.211 -2.951 -1.151 55 HH11 ARG 8 HH11 ARG 8 13.043 0.025 -2.997 56 HH12 ARG 8 HH12 ARG 8 12.139 -0.685 -4.288 57 HH21 ARG 8 HH21 ARG 8 12.020 -3.878 -2.859 58 HH22 ARG 8 HH22 ARG 8 11.559 -2.900 -4.212 59 H LYS 9 HN LYS 9 12.268 -1.306 3.944 60 HA LYS 9 HA LYS 9 9.721 -2.617 3.919 61 HB2 LYS 9 HB2 LYS 9 11.731 -3.190 5.408 62 HB3 LYS 9 HB1 LYS 9 11.214 -1.838 6.411 63 HG2 LYS 9 HG2 LYS 9 9.080 -2.887 6.810 64 HG3 LYS 9 HG1 LYS 9 9.476 -4.193 5.693 65 HD2 LYS 9 HD2 LYS 9 9.891 -5.140 7.774 66 HD3 LYS 9 HD1 LYS 9 11.490 -4.609 7.256 67 HE2 LYS 9 HE2 LYS 9 9.664 -3.071 9.094 68 HE3 LYS 9 HE1 LYS 9 11.013 -4.076 9.618 69 HZ1 LYS 9 HZ1 LYS 9 12.326 -2.533 7.987 70 HZ2 LYS 9 HZ2 LYS 9 11.985 -2.027 9.565 71 HZ3 LYS 9 HZ3 LYS 9 11.042 -1.469 8.276 72 H SER 10 HN SER 10 10.925 0.523 4.985 73 HA SER 10 HA SER 10 8.649 1.380 6.384 74 HB2 SER 10 HB2 SER 10 10.774 2.581 6.543 75 HB3 SER 10 HB1 SER 10 10.655 3.050 4.846 76 HG SER 10 HG SER 10 9.030 4.416 5.319 77 H ASP 11 HN ASP 11 9.544 2.060 2.978 78 HA ASP 11 HA ASP 11 7.117 3.367 2.356 79 HB2 ASP 11 HB2 ASP 11 9.299 2.164 0.694 80 HB3 ASP 11 HB1 ASP 11 7.825 2.704 -0.081 81 H ARG 12 HN ARG 12 8.081 -0.032 2.062 82 HA ARG 12 HA ARG 12 5.835 -0.957 0.657 83 HB2 ARG 12 HB2 ARG 12 7.787 -2.340 0.878 84 HB3 ARG 12 HB1 ARG 12 7.641 -2.359 2.630 85 HG2 ARG 12 HG2 ARG 12 5.570 -3.648 2.444 86 HG3 ARG 12 HG1 ARG 12 5.713 -3.618 0.685 87 HD2 ARG 12 HD2 ARG 12 7.210 -5.280 0.672 88 HD3 ARG 12 HD1 ARG 12 8.130 -4.576 2.000 89 HE ARG 12 HE ARG 12 6.253 -6.695 2.168 90 HH11 ARG 12 HH11 ARG 12 7.448 -3.923 3.960 91 HH12 ARG 12 HH12 ARG 12 6.998 -4.571 5.496 92 HH21 ARG 12 HH21 ARG 12 5.651 -7.528 4.203 93 HH22 ARG 12 HH22 ARG 12 5.975 -6.614 5.636 94 H LYS 13 HN LYS 13 6.328 -0.427 4.116 95 HA LYS 13 HA LYS 13 3.766 -1.531 4.876 96 HB2 LYS 13 HB2 LYS 13 5.789 0.114 6.414 97 HB3 LYS 13 HB1 LYS 13 4.370 -0.635 7.126 98 HG2 LYS 13 HG2 LYS 13 6.488 -2.213 5.697 99 HG3 LYS 13 HG1 LYS 13 6.576 -1.847 7.416 100 HD2 LYS 13 HD2 LYS 13 4.222 -3.238 6.154 101 HD3 LYS 13 HD1 LYS 13 5.619 -4.104 6.787 102 HE2 LYS 13 HE2 LYS 13 4.057 -4.138 8.535 103 HE3 LYS 13 HE1 LYS 13 5.191 -2.861 8.974 104 HZ1 LYS 13 HZ1 LYS 13 2.468 -2.629 8.813 105 HZ2 LYS 13 HZ2 LYS 13 3.020 -1.865 7.413 106 HZ3 LYS 13 HZ3 LYS 13 3.578 -1.354 8.926 107 H LYS 14 HN LYS 14 5.195 1.646 4.412 108 HA LYS 14 HA LYS 14 3.203 3.303 5.401 109 HB2 LYS 14 HB2 LYS 14 5.329 3.601 3.323 110 HB3 LYS 14 HB1 LYS 14 4.147 4.882 3.511 111 HG2 LYS 14 HG2 LYS 14 5.913 3.806 5.689 112 HG3 LYS 14 HG1 LYS 14 6.188 5.295 4.787 113 HD2 LYS 14 HD2 LYS 14 3.730 4.741 6.441 114 HD3 LYS 14 HD1 LYS 14 5.138 5.616 7.031 115 HE2 LYS 14 HE2 LYS 14 3.737 7.330 6.383 116 HE3 LYS 14 HE1 LYS 14 4.762 7.135 4.967 117 HZ1 LYS 14 HZ1 LYS 14 2.894 5.927 3.933 118 H LYS 15 HN LYS 15 3.449 1.876 2.152 119 HA LYS 15 HA LYS 15 1.470 3.363 0.906 120 HB2 LYS 15 HB2 LYS 15 1.156 1.482 -0.624 121 HB3 LYS 15 HB1 LYS 15 2.859 1.777 -0.320 122 HG2 LYS 15 HG2 LYS 15 3.162 -0.191 0.735 123 HG3 LYS 15 HG1 LYS 15 1.533 -0.223 1.402 124 HD2 LYS 15 HD2 LYS 15 2.138 -0.657 -1.513 125 HD3 LYS 15 HD1 LYS 15 2.033 -1.970 -0.341 126 HE2 LYS 15 HE2 LYS 15 -0.130 -1.997 -1.032 127 HE3 LYS 15 HE1 LYS 15 -0.283 -0.741 0.193 128 HZ1 LYS 15 HZ1 LYS 15 -1.215 -0.357 -2.178 129 HZ2 LYS 15 HZ2 LYS 15 0.388 0.017 -2.569 130 HZ3 LYS 15 HZ3 LYS 15 -0.423 0.907 -1.379 131 H ASN 16 HN ASN 16 1.172 0.645 3.097 132 HA ASN 16 HA ASN 16 -1.686 0.423 2.779 133 HB2 ASN 16 HB2 ASN 16 -0.247 -1.534 3.271 134 HB3 ASN 16 HB1 ASN 16 0.142 -0.833 4.836 135 HD21 ASN 16 HD21 ASN 16 -1.747 -3.022 3.313 136 HD22 ASN 16 HD22 ASN 16 -3.041 -3.143 4.454 137 H GLN 17 HN GLN 17 0.529 1.550 5.322 138 HA GLN 17 HA GLN 17 -1.454 2.308 7.172 139 HB2 GLN 17 HB2 GLN 17 1.442 2.850 6.814 140 HB3 GLN 17 HB1 GLN 17 0.551 3.918 7.882 141 HG2 GLN 17 HG2 GLN 17 -0.208 1.974 9.173 142 HG3 GLN 17 HG1 GLN 17 0.721 0.925 8.110 143 HE21 GLN 17 HE21 GLN 17 2.788 3.271 8.115 144 HE22 GLN 17 HE22 GLN 17 3.679 2.974 9.559 145 H ASP 18 HN ASP 18 0.494 4.374 5.028 146 HA ASP 18 HA ASP 18 -1.045 6.707 5.503 147 HB2 ASP 18 HB2 ASP 18 0.883 6.028 3.277 148 HB3 ASP 18 HB1 ASP 18 0.204 7.628 3.550 149 HN1 NH2 19 HN1 NH2 19 -0.947 4.441 2.747 150 HN2 NH2 19 HN2 NH2 19 -2.481 4.896 2.101 Start of MODEL 20 1 H1 PHE 1 HN PHE 1 26.464 -5.823 9.775 2 HA PHE 1 HA PHE 1 26.214 -5.989 7.518 3 HB2 PHE 1 HB2 PHE 1 24.832 -8.058 6.816 4 HB3 PHE 1 HB1 PHE 1 26.291 -8.302 7.768 5 HD1 PHE 1 HD1 PHE 1 22.590 -8.014 8.081 6 HD2 PHE 1 HD2 PHE 1 26.212 -9.497 9.757 7 HE1 PHE 1 HE1 PHE 1 21.298 -9.251 9.770 8 HE2 PHE 1 HE2 PHE 1 24.921 -10.745 11.442 9 HZ PHE 1 HZ PHE 1 22.463 -10.620 11.451 10 H GLY 2 HN GLY 2 25.189 -4.715 6.162 11 HA2 GLY 2 HA2 GLY 2 22.368 -4.060 6.656 12 HA3 GLY 2 HA1 GLY 2 23.500 -3.088 5.734 13 H GLY 3 HN GLY 3 22.204 -6.441 5.568 14 HA2 GLY 3 HA2 GLY 3 22.183 -6.223 2.663 15 HA3 GLY 3 HA1 GLY 3 21.863 -7.670 3.598 16 H PHE 4 HN PHE 4 20.200 -4.641 4.270 17 HA PHE 4 HA PHE 4 17.848 -5.467 2.759 18 HB2 PHE 4 HB2 PHE 4 17.894 -5.225 5.764 19 HB3 PHE 4 HB1 PHE 4 16.409 -5.077 4.836 20 HD1 PHE 4 HD1 PHE 4 19.254 -7.389 5.452 21 HD2 PHE 4 HD2 PHE 4 15.175 -6.957 4.327 22 HE1 PHE 4 HE1 PHE 4 18.991 -9.830 5.488 23 HE2 PHE 4 HE2 PHE 4 14.900 -9.401 4.364 24 HZ PHE 4 HZ PHE 4 16.811 -10.842 4.943 25 H THR 5 HN THR 5 16.476 -3.793 2.227 26 HA THR 5 HA THR 5 17.499 -1.100 2.720 27 HB THR 5 HB THR 5 15.818 -0.384 1.021 28 HG1 THR 5 HG1 THR 5 14.460 -1.810 0.146 29 HG21 THR 5 HG21 THR 5 18.162 -1.043 0.425 30 HG22 THR 5 HG22 THR 5 16.997 -1.232 -0.883 31 HG23 THR 5 HG23 THR 5 17.552 -2.646 0.018 32 H GLY 6 HN GLY 6 16.754 0.015 4.401 33 HA2 GLY 6 HA2 GLY 6 14.518 -0.685 5.963 34 HA3 GLY 6 HA1 GLY 6 15.354 0.860 6.016 35 H LYS 7 HN LYS 7 14.865 1.706 3.368 36 HA LYS 7 HA LYS 7 12.451 3.042 3.573 37 HB2 LYS 7 HB2 LYS 7 14.176 3.803 2.065 38 HB3 LYS 7 HB1 LYS 7 14.059 2.322 1.120 39 HG2 LYS 7 HG2 LYS 7 12.958 4.055 -0.083 40 HG3 LYS 7 HG1 LYS 7 11.734 2.947 0.536 41 HD2 LYS 7 HD2 LYS 7 11.534 4.566 2.517 42 HD3 LYS 7 HD1 LYS 7 12.411 5.714 1.493 43 HE2 LYS 7 HE2 LYS 7 10.014 6.031 1.259 44 HE3 LYS 7 HE1 LYS 7 10.705 5.429 -0.250 45 HZ1 LYS 7 HZ1 LYS 7 9.882 3.197 0.449 46 H ARG 8 HN ARG 8 13.071 -0.148 2.233 47 HA ARG 8 HA ARG 8 10.712 -0.486 0.739 48 HB2 ARG 8 HB2 ARG 8 12.937 -2.074 1.566 49 HB3 ARG 8 HB1 ARG 8 11.476 -2.968 1.940 50 HG2 ARG 8 HG2 ARG 8 12.342 -1.948 -0.755 51 HG3 ARG 8 HG1 ARG 8 12.269 -3.624 -0.210 52 HD2 ARG 8 HD2 ARG 8 10.319 -3.512 -1.387 53 HD3 ARG 8 HD1 ARG 8 9.740 -3.027 0.203 54 HE ARG 8 HE ARG 8 10.475 -0.709 -1.148 55 HH11 ARG 8 HH11 ARG 8 8.127 -3.278 -1.523 56 HH12 ARG 8 HH12 ARG 8 6.929 -2.253 -2.234 57 HH21 ARG 8 HH21 ARG 8 8.882 0.647 -2.090 58 HH22 ARG 8 HH22 ARG 8 7.354 -0.025 -2.553 59 H LYS 9 HN LYS 9 11.490 -1.573 4.025 60 HA LYS 9 HA LYS 9 9.007 -2.666 4.678 61 HB2 LYS 9 HB2 LYS 9 11.183 -2.927 5.914 62 HB3 LYS 9 HB1 LYS 9 10.919 -1.330 6.596 63 HG2 LYS 9 HG2 LYS 9 9.991 -2.483 8.279 64 HG3 LYS 9 HG1 LYS 9 8.575 -2.523 7.223 65 HD2 LYS 9 HD2 LYS 9 8.946 -4.753 7.971 66 HD3 LYS 9 HD1 LYS 9 9.469 -4.684 6.286 67 HE2 LYS 9 HE2 LYS 9 11.811 -4.206 7.254 68 HE3 LYS 9 HE1 LYS 9 11.142 -4.787 8.778 69 HZ1 LYS 9 HZ1 LYS 9 12.318 -6.391 7.057 70 HZ2 LYS 9 HZ2 LYS 9 10.752 -6.471 6.422 71 HZ3 LYS 9 HZ3 LYS 9 11.035 -6.912 8.032 72 H SER 10 HN SER 10 10.286 0.556 5.464 73 HA SER 10 HA SER 10 8.155 1.609 6.847 74 HB2 SER 10 HB2 SER 10 10.319 2.732 6.670 75 HB3 SER 10 HB1 SER 10 10.030 3.051 4.960 76 HG SER 10 HG SER 10 9.195 4.846 5.688 77 H ASP 11 HN ASP 11 8.758 2.080 3.360 78 HA ASP 11 HA ASP 11 6.304 3.381 2.876 79 HB2 ASP 11 HB2 ASP 11 8.224 2.006 1.004 80 HB3 ASP 11 HB1 ASP 11 6.805 2.882 0.449 81 H ARG 12 HN ARG 12 7.209 -0.011 2.806 82 HA ARG 12 HA ARG 12 5.137 -1.108 1.352 83 HB2 ARG 12 HB2 ARG 12 7.074 -2.352 2.323 84 HB3 ARG 12 HB1 ARG 12 6.274 -2.279 3.891 85 HG2 ARG 12 HG2 ARG 12 4.349 -3.491 2.890 86 HG3 ARG 12 HG1 ARG 12 5.300 -3.682 1.413 87 HD2 ARG 12 HD2 ARG 12 5.690 -4.914 4.109 88 HD3 ARG 12 HD1 ARG 12 5.700 -5.675 2.517 89 HE ARG 12 HE ARG 12 7.933 -4.616 3.906 90 HH11 ARG 12 HH11 ARG 12 6.650 -4.998 0.672 91 HH12 ARG 12 HH12 ARG 12 8.204 -4.916 -0.084 92 HH21 ARG 12 HH21 ARG 12 9.970 -4.497 2.913 93 HH22 ARG 12 HH22 ARG 12 10.096 -4.637 1.192 94 H LYS 13 HN LYS 13 5.179 -0.095 4.740 95 HA LYS 13 HA LYS 13 2.340 -0.792 4.979 96 HB2 LYS 13 HB2 LYS 13 4.166 -1.223 6.789 97 HB3 LYS 13 HB1 LYS 13 3.942 0.480 7.174 98 HG2 LYS 13 HG2 LYS 13 1.542 0.058 7.535 99 HG3 LYS 13 HG1 LYS 13 1.823 -1.658 7.226 100 HD2 LYS 13 HD2 LYS 13 3.477 -1.630 9.114 101 HD3 LYS 13 HD1 LYS 13 2.928 0.009 9.478 102 HE2 LYS 13 HE2 LYS 13 1.227 -2.480 9.462 103 HE3 LYS 13 HE1 LYS 13 1.806 -1.626 10.893 104 HZ1 LYS 13 HZ1 LYS 13 -0.393 -0.917 10.557 105 HZ2 LYS 13 HZ2 LYS 13 -0.174 -0.700 8.894 106 HZ3 LYS 13 HZ3 LYS 13 0.564 0.359 9.989 107 H LYS 14 HN LYS 14 4.479 2.010 5.044 108 HA LYS 14 HA LYS 14 2.653 3.982 5.770 109 HB2 LYS 14 HB2 LYS 14 4.879 4.652 5.828 110 HB3 LYS 14 HB1 LYS 14 5.221 4.004 4.233 111 HG2 LYS 14 HG2 LYS 14 5.241 6.461 4.290 112 HG3 LYS 14 HG1 LYS 14 4.028 5.818 3.184 113 HD2 LYS 14 HD2 LYS 14 2.348 6.109 5.047 114 HD3 LYS 14 HD1 LYS 14 3.595 7.000 5.920 115 HE2 LYS 14 HE2 LYS 14 3.456 8.806 4.548 116 HE3 LYS 14 HE1 LYS 14 3.071 7.837 3.124 117 HZ1 LYS 14 HZ1 LYS 14 1.190 8.833 5.127 118 H LYS 15 HN LYS 15 3.488 2.807 2.517 119 HA LYS 15 HA LYS 15 2.000 4.610 0.999 120 HB2 LYS 15 HB2 LYS 15 3.626 2.935 0.103 121 HB3 LYS 15 HB1 LYS 15 2.441 1.676 0.397 122 HG2 LYS 15 HG2 LYS 15 2.358 2.199 -1.908 123 HG3 LYS 15 HG1 LYS 15 0.901 2.874 -1.174 124 HD2 LYS 15 HD2 LYS 15 3.319 4.602 -1.403 125 HD3 LYS 15 HD1 LYS 15 2.375 4.277 -2.857 126 HE2 LYS 15 HE2 LYS 15 1.210 5.346 -0.289 127 HE3 LYS 15 HE1 LYS 15 1.740 6.366 -1.623 128 HZ1 LYS 15 HZ1 LYS 15 0.120 4.644 -2.881 129 HZ2 LYS 15 HZ2 LYS 15 -0.379 6.143 -2.279 130 HZ3 LYS 15 HZ3 LYS 15 -0.642 4.740 -1.373 131 H ASN 16 HN ASN 16 1.007 1.643 2.621 132 HA ASN 16 HA ASN 16 -1.653 1.705 1.564 133 HB2 ASN 16 HB2 ASN 16 -0.205 -0.285 2.580 134 HB3 ASN 16 HB1 ASN 16 -1.008 0.207 4.064 135 HD21 ASN 16 HD21 ASN 16 -2.673 0.521 0.989 136 HD22 ASN 16 HD22 ASN 16 -3.773 -0.774 1.253 137 H GLN 17 HN GLN 17 -0.085 2.790 4.533 138 HA GLN 17 HA GLN 17 -2.295 3.340 6.123 139 HB2 GLN 17 HB2 GLN 17 0.119 3.479 6.808 140 HB3 GLN 17 HB1 GLN 17 0.223 5.009 5.956 141 HG2 GLN 17 HG2 GLN 17 -0.049 5.564 8.210 142 HG3 GLN 17 HG1 GLN 17 -1.634 5.817 7.475 143 HE21 GLN 17 HE21 GLN 17 -3.140 5.296 8.910 144 HE22 GLN 17 HE22 GLN 17 -3.149 3.879 9.896 145 H ASP 18 HN ASP 18 -0.494 5.863 4.355 146 HA ASP 18 HA ASP 18 -2.836 7.566 4.322 147 HB2 ASP 18 HB2 ASP 18 -1.216 9.167 3.119 148 HB3 ASP 18 HB1 ASP 18 -0.922 8.809 4.814 149 HN1 NH2 19 HN1 NH2 19 -0.861 5.812 2.003 150 HN2 NH2 19 HN2 NH2 19 -1.924 6.021 0.659