*HEADER NEUROPEPTIDE 31-DEC-09 SMS20117 *TITLE SUBSTANCE P IN ISOTROPIC Q=0.25 DMPC/CHAPS/GM1 BICELLES *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: PROTACHYKININ-1; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 58-68; *COMPND 5 SYNONYM: SUBSTANCE P, PPT; *COMPND 6 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 4 ORGANISM_COMMON: HUMAN; *SOURCE 5 ORGANISM_TAXID: 9606; *SOURCE 6 OTHER_DETAILS: PURCHASED FROM SIGMA ALDRICH PVT. LTD *KEYWDS SUBSTANCE P, DMPC/CHAPS/GM1, BICELLE, NEUROPEPTIDE *EXPDTA SOLUTION NMR *NUMMDL 40 *AUTHOR A.GAYEN, C.MUKHOPADHYAY set echo=false end set wrnlev=0 end !Restraints dihedral set ! intraresidue i-i assign (residue 1 and name HA) (residue 1 and name HD#) 4 2.2 1 assign (residue 1 and name HB#) (residue 1 and name HD#) 4 2.2 1 assign (residue 1 and name HD#) (residue 1 and name HG#) 4 2.2 1 assign (residue 1 and name HG#) (residue 1 and name HA) 4 2.2 1 assign (residue 1 and name HG#) (residue 1 and name HB#) 4 2.2 1 assign (residue 2 and name HA) (residue 2 and name HD#) 4 2.2 1 assign (residue 2 and name HA) (residue 2 and name HB#) 4 2.2 1 assign (residue 2 and name HB#) (residue 2 and name HD#) 4 2.2 1 assign (residue 2 and name HG#) (residue 2 and name HA) 4 2.2 1 assign (residue 2 and name HB#) (residue 2 and name HA) 4 2.2 1 assign (residue 2 and name HG#) (residue 2 and name HD#) 4 2.2 1 assign (residue 2 and name HB#) (residue 2 and name HD#) 4 2.2 1 assign (residue 2 and name HB#) (residue 2 and name HG#) 4 2.2 1 assign (residue 3 and name HA) (residue 3 and name HE#) 4 2.2 1 assign (residue 3 and name HA) (residue 3 and name HN) 4 2.2 0 assign (residue 3 and name HB#) (residue 3 and name HA) 4 2.2 1 assign (residue 3 and name HB#) (residue 3 and name HN) 4 2.2 0 assign (residue 3 and name HD#) (residue 3 and name HN) 4 2.2 1 assign (residue 3 and name HE#) (residue 3 and name HG#) 4 2.2 1 assign (residue 3 and name HG#) (residue 3 and name HA) 4 2.2 1 assign (residue 3 and name HG#) (residue 3 and name HN) 4 2.2 1 assign (residue 3 and name HG#) (residue 3 and name HB#) 4 2.2 0 assign (residue 4 and name HA) (residue 4 and name HB#) 4 2.2 0 assign (residue 4 and name HA) (residue 4 and name HG#) 4 2.2 0 assign (residue 4 and name HB#) (residue 4 and name HD#) 4 2.2 1 assign (residue 4 and name HG#) (residue 4 and name HD#) 4 2.2 1 assign (residue 5 and name HA) (residue 5 and name HB#) 4 2.2 0 assign (residue 5 and name HA) (residue 5 and name HG#) 4 2.2 0 assign (residue 5 and name HA) (residue 5 and name HG#) 4 2.2 0 assign (residue 5 and name HA) (residue 5 and name HE21) 4 2.2 2 assign (residue 5 and name HA) (residue 5 and name HN) 4 2.2 0 assign (residue 5 and name HB#) (residue 5 and name HN) 4 2.2 1 assign (residue 5 and name HB#) (residue 5 and name HE21) 4 2.2 1 assign (residue 5 and name HG#) (residue 5 and name HE21) 4 2.2 1 assign (residue 5 and name HB#) (residue 5 and name HE22) 4 2.2 1 assign (residue 5 and name HG#) (residue 5 and name HE22) 4 2.2 1 assign (residue 5 and name HG#) (residue 5 and name HB#) 4 2.2 1 assign (residue 5 and name HG#) (residue 5 and name HN) 4 2.2 1 assign (residue 5 and name HE21) (residue 5 and name HE22) 3 1.2 .5 assign (residue 6 and name HA) (residue 6 and name HN) 4 2.2 0 assign (residue 6 and name HA) (residue 6 and name HE22) 4 2.2 1 assign (residue 6 and name HA) (residue 6 and name HG#) 4 2.2 1 assign (residue 6 and name HA) (residue 6 and name HE21) 4 2.2 1 assign (residue 6 and name HG#) (residue 6 and name HA) 4 2.2 1 assign (residue 6 and name HG#) (residue 6 and name HN) 3 1.2 .5 assign (residue 6 and name HE21) (residue 6 and name HE22) 3 1.2 .5 assign (residue 7 and name HD#) (residue 7 and name HN) 4 2.2 0 assign (residue 7 and name HA) (residue 7 and name HB#) 4 2.2 1 assign (residue 7 and name HA) (residue 7 and name HN) 4 2.2 0 assign (residue 7 and name HA) (residue 7 and name HE#) 4 2.2 1 assign (residue 7 and name HB#) (residue 7 and name HN) 4 2.2 1 assign (residue 8 and name HA) (residue 8 and name HB#) 4 2.2 1 assign (residue 8 and name HA) (residue 8 and name HD#) 4 2.2 0 assign (residue 8 and name HA) (residue 8 and name HN) 4 2.2 2 assign (residue 8 and name HB#) (residue 8 and name HN) 4 2.2 1 assign (residue 8 and name HN) (residue 8 and name HD#) 4 2.2 0 assign (residue 9 and name HA#) (residue 9 and name HN) 4 2.2 0 assign (residue 10 and name HA) (residue 10 and name HB#) 4 2.2 0 assign (residue 10 and name HA) (residue 10 and name HG#) 4 2.2 0 assign (residue 10 and name HA) (residue 10 and name HN) 4 2.2 1 assign (residue 10 and name HB#) (residue 10 and name HD#) 4 2.2 1 assign (residue 10 and name HG#) (residue 10 and name HD#) 4 2.2 1 assign (residue 10 and name HB#) (residue 10 and name HN) 4 2.2 0 assign (residue 10 and name HG#) (residue 10 and name HN) 4 2.2 0 assign (residue 11 and name HA) (residue 11 and name HG#) 4 2.2 1 assign (residue 11 and name HA) (residue 11 and name HN) 4 2.2 1 assign (residue 11 and name HG#) (residue 11 and name HB#) 4 2.2 1 assign (residue 11 and name HB#) (residue 11 and name HN) 4 2.2 1 assign (residue 11 and name HB#) (residue 11 and name HG#) 4 2.2 1 assign (residue 11 and name HB#) (residue 11 and name HN) 4 2.2 1 assign (residue 11 and name HG#) (residue 11 and name HB#) 4 2.2 1 assign (residue 11 and name HB#) (residue 11 and name HN) 4 2.2 1 assign (residue 11 and name HB#) (residue 11 and name HA) 4 2.2 1 assign (residue 11 and name HG#) (residue 11 and name HA) 4 2.2 1 ! interresidue i-j assign (residue 1 and name HA) (residue 2 and name HD#) 4 2.2 0 assign (residue 1 and name HB#) (residue 2 and name HB#) 4 2.2 1 assign (residue 1 and name HB#) (residue 4 and name HB#) 4 2.2 1 assign (residue 1 and name HB#) (residue 4 and name HG##) 4 2.2 1 assign (residue 1 and name HG#) (residue 4 and name HB#) 4 2.2 2 assign (residue 1 and name HG#) (residue 4 and name HG#) 4 2.2 1 assign (residue 1 and name HG#) (residue 2 and name HB#) 4 2.2 1 assign (residue 1 and name HG#) (residue 2 and name HG#) 4 2.2 0 assign (residue 1 and name HG#) (residue 3 and name HE#) 4 2.2 1 assign (residue 2 and name HB#) (residue 3 and name HG#) 4 2.2 2 assign (residue 2 and name HB#) (residue 3 and name HN) 4 2.2 0 assign (residue 2 and name HB#) (residue 5 and name HB#) 4 2.2 2 assign (residue 2 and name HD#) (residue 1 and name HA) 4 2.2 1 assign (residue 2 and name HD#) (residue 4 and name HB#) 4 2.2 2 assign (residue 2 and name HD#) (residue 4 and name HG#) 4 2.2 2 assign (residue 2 and name HB#) (residue 3 and name HG#) 4 2.2 1 assign (residue 2 and name HG#) (residue 3 and name HG#) 4 2.2 2 assign (residue 4 and name HB#) (residue 3 and name HG#) 4 2.2 1 assign (residue 4 and name HG#) (residue 3 and name HG#) 4 2.2 0 assign (residue 4 and name HB#) (residue 5 and name HG#) 4 2.2 2 assign (residue 4 and name HG#) (residue 5 and name HG#) 4 2.2 0 assign (residue 4 and name HB#) (residue 6 and name HG#) 4 2.2 2 assign (residue 3 and name HA) (residue 1 and name HB#) 4 2.2 2 assign (residue 3 and name HA) (residue 1 and name HD#) 4 2.2 2 assign (residue 3 and name HA) (residue 6 and name HB#) 4 2.2 1 assign (residue 3 and name HB#) (residue 2 and name HD#) 4 2.2 1 assign (residue 3 and name HB#) (residue 4 and name HD#) 4 2.2 1 assign (residue 3 and name HN) (residue 5 and name HN) 4 2.2 1 assign (residue 3 and name HE#) (residue 1 and name HE#) 4 2.2 1 assign (residue 3 and name HE#) (residue 4 and name HD#) 4 2.2 1 assign (residue 3 and name HG#) (residue 2 and name HB#) 4 2.2 1 assign (residue 3 and name HG#) (residue 2 and name HG#) 4 2.2 1 assign (residue 3 and name HG#) (residue 4 and name HG#) 4 2.2 0 assign (residue 3 and name HG#) (residue 4 and name HB#) 4 2.2 1 assign (residue 3 and name HG#) (residue 6 and name HB#) 4 2.2 2 assign (residue 3 and name HG#) (residue 4 and name HA) 4 2.2 1 assign (residue 3 and name HG#) (residue 4 and name HD#) 4 2.2 1 assign (residue 4 and name HA) (residue 3 and name HB#) 4 2.2 1 assign (residue 4 and name HA) (residue 3 and name HG#) 4 2.2 1 assign (residue 4 and name HA) (residue 5 and name HN) 4 2.2 0 assign (residue 4 and name HA) (residue 6 and name HN) 4 2.2 0 assign (residue 4 and name HD#) (residue 3 and name HG#) 4 2.2 1 assign (residue 4 and name HB#) (residue 5 and name HB#) 4 2.2 1 assign (residue 5 and name HA) (residue 6 and name HE22) 4 2.2 0 assign (residue 5 and name HA) (residue 7 and name HA) 4 2.2 2 assign (residue 5 and name HB#) (residue 6 and name HE21) 4 2.2 1 assign (residue 5 and name HA) (residue 6 and name HE22) 4 2.2 0 assign (residue 5 and name HA) (residue 7 and name HA) 4 2.2 1 assign (residue 6 and name HA) (residue 7 and name HA) 4 2.2 1 assign (residue 5 and name HE22) (residue 7 and name HD#) 4 2.2 1 assign (residue 5 and name HE22) (residue 7 and name HE#) 4 2.2 2 assign (residue 5 and name HE22) (residue 8 and name HE#) 4 2.2 2 assign (residue 6 and name HA) (residue 7 and name HA) 4 2.2 1 assign (residue 6 and name HA) (residue 7 and name HB#) 4 2.2 1 assign (residue 6 and name HA) (residue 8 and name HB#) 4 2.2 1 assign (residue 5 and name HN) (residue 7 and name HN) 4 2.2 1 assign (residue 6 and name HN) (residue 7 and name HN) 4 2.2 1 assign (residue 6 and name HG#) (residue 7 and name HE#) 4 2.2 1 assign (residue 6 and name HE22) (residue 7 and name HE#) 4 2.2 1 assign (residue 6 and name HE22) (residue 9 and name HN) 4 2.2 2 assign (residue 7 and name HA) (residue 5 and name HB#) 4 2.2 2 assign (residue 7 and name HA) (residue 6 and name HG#) 4 2.2 1 assign (residue 7 and name HN) (residue 6 and name HE22) 4 2.2 1 assign (residue 7 and name HN) (residue 8 and name HD#) 4 2.2 1 assign (residue 8 and name HD#) (residue 9 and name HN) 4 2.2 1 assign (residue 8 and name HE#) (residue 6 and name HN) 4 2.2 1 assign (residue 8 and name HA) (residue 5 and name HE21) 4 2.2 2 assign (residue 8 and name HA) (residue 6 and name HA) 4 2.2 2 assign (residue 8 and name HA) (residue 10 and name HA) 4 2.2 2 assign (residue 8 and name HB#) (residue 11 and name HA) 4 2.2 2 assign (residue 9 and name HA#) (residue 11 and name HN) 4 2.2 1 assign (residue 9 and name HN) (residue 7 and name HD#) 4 2.2 2 assign (residue 10 and name HA) (residue 9 and name HA#) 4 2.2 1 assign (residue 10 and name HG#) (residue 8 and name HB#) 4 2.2 2 assign (residue 10 and name HB#) (residue 8 and name HB#) 4 2.2 2 assign (residue 10 and name HD#) (residue 11 and name HB#) 4 2.2 1 assign (residue 11 and name HB#) (residue 10 and name HD#) 4 2.2 1 assign (residue 11 and name HG#) (residue 10 and name HD#) 4 2.2 1 assign (residue 11 and name HG#) (residue 8 and name HB#) 4 2.2 1 assign (residue 11 and name HG#) (residue 10 and name HD#) 4 2.2 1 set echo=true end set wrnlev=5 end Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ARG 1 1H ARG 1 3.466 2.011 6.395 2 H2 ARG 1 2H ARG 1 2.305 0.850 5.952 3 H3 ARG 1 3H ARG 1 2.550 2.224 4.983 4 HA ARG 1 HA ARG 1 5.000 1.280 4.944 5 HB2 ARG 1 1HB ARG 1 3.219 -0.890 5.886 6 HB3 ARG 1 2HB ARG 1 4.195 -1.354 4.508 7 HG2 ARG 1 1HG ARG 1 6.213 -0.442 5.806 8 HG3 ARG 1 2HG ARG 1 5.142 -0.414 7.210 9 HD2 ARG 1 1HD ARG 1 4.609 -2.868 6.622 10 HD3 ARG 1 2HD ARG 1 6.015 -2.792 5.564 11 HE ARG 1 HE ARG 1 6.039 -2.956 8.437 12 HH11 ARG 1 1HH2 ARG 1 7.686 -1.771 5.631 13 HH12 ARG 1 2HH2 ARG 1 9.241 -1.732 6.393 14 HH21 ARG 1 1HH1 ARG 1 8.076 -2.913 9.438 15 HH22 ARG 1 2HH1 ARG 1 9.463 -2.381 8.546 16 HA PRO 2 HA PRO 2 3.986 1.587 0.691 17 HB2 PRO 2 1HB PRO 2 5.784 -0.107 -0.520 18 HB3 PRO 2 2HB PRO 2 6.232 1.451 0.201 19 HG2 PRO 2 1HG PRO 2 6.474 -1.296 1.346 20 HG3 PRO 2 2HG PRO 2 7.630 0.050 1.389 21 HD2 PRO 2 1HD PRO 2 6.045 -0.548 3.505 22 HD3 PRO 2 2HD PRO 2 6.526 1.119 3.142 23 H LYS 3 H LYS 3 3.752 -1.599 2.098 24 HA LYS 3 HA LYS 3 2.509 -2.770 -0.245 25 HB2 LYS 3 1HB LYS 3 2.082 -4.374 2.141 26 HB3 LYS 3 2HB LYS 3 3.039 -4.742 0.711 27 HG2 LYS 3 1HG LYS 3 4.870 -3.297 1.669 28 HG3 LYS 3 2HG LYS 3 3.915 -3.184 3.143 29 HD2 LYS 3 1HD LYS 3 4.198 -5.445 3.676 30 HD3 LYS 3 2HD LYS 3 4.537 -5.906 2.011 31 HE2 LYS 3 1HE LYS 3 6.729 -4.921 2.099 32 HE3 LYS 3 2HE LYS 3 6.390 -4.160 3.653 33 HZ1 LYS 3 3HZ LYS 3 6.225 -7.088 3.327 34 HZ2 LYS 3 1HZ LYS 3 6.447 -6.188 4.747 35 HZ3 LYS 3 2HZ LYS 3 7.715 -6.330 3.626 36 HA PRO 4 HA PRO 4 -1.419 -2.694 2.559 37 HB2 PRO 4 1HB PRO 4 -1.435 -0.728 4.533 38 HB3 PRO 4 2HB PRO 4 -1.034 -2.433 4.815 39 HG2 PRO 4 1HG PRO 4 0.787 -0.106 4.404 40 HG3 PRO 4 2HG PRO 4 0.922 -1.458 5.545 41 HD2 PRO 4 1HD PRO 4 2.356 -1.399 3.279 42 HD3 PRO 4 2HD PRO 4 1.733 -2.927 3.920 43 H GLN 5 H GLN 5 0.415 0.185 1.790 44 HA GLN 5 HA GLN 5 -2.007 1.678 1.023 45 HB2 GLN 5 1HB GLN 5 0.906 2.417 1.328 46 HB3 GLN 5 2HB GLN 5 -0.230 3.476 0.493 47 HG2 GLN 5 1HG GLN 5 -0.727 2.407 3.280 48 HG3 GLN 5 2HG GLN 5 0.073 3.948 2.973 49 HE21 GLN 5 2HE2 GLN 5 -1.512 4.738 0.663 50 HE22 GLN 5 1HE2 GLN 5 -3.089 5.061 1.220 51 H GLN 6 H GLN 6 -1.819 -0.477 -0.508 52 HA GLN 6 HA GLN 6 -0.365 0.125 -2.955 53 HB2 GLN 6 1HB GLN 6 -1.773 -1.933 -3.745 54 HB3 GLN 6 2HB GLN 6 -0.468 -2.188 -2.587 55 HG2 GLN 6 1HG GLN 6 -2.609 -3.353 -1.973 56 HG3 GLN 6 2HG GLN 6 -2.025 -2.244 -0.740 57 HE21 GLN 6 2HE2 GLN 6 -3.402 -0.526 -0.132 58 HE22 GLN 6 1HE2 GLN 6 -4.889 -0.194 -0.892 59 H PHE 7 H PHE 7 -2.613 1.722 -1.644 60 HA PHE 7 HA PHE 7 -4.790 1.650 -3.490 61 HB2 PHE 7 1HB PHE 7 -4.005 3.668 -1.388 62 HB3 PHE 7 2HB PHE 7 -5.493 3.748 -2.330 63 HD1 PHE 7 HD2 PHE 7 -6.848 1.424 -2.410 64 HD2 PHE 7 HD1 PHE 7 -4.120 2.603 0.695 65 HE1 PHE 7 HE2 PHE 7 -7.932 -0.168 -0.851 66 HE2 PHE 7 HE1 PHE 7 -5.204 1.008 2.252 67 HZ PHE 7 HZ PHE 7 -7.109 -0.378 1.479 68 H PHE 8 H PHE 8 -1.937 2.191 -4.425 69 HA PHE 8 HA PHE 8 -1.939 4.899 -5.383 70 HB2 PHE 8 1HB PHE 8 -0.275 2.507 -6.210 71 HB3 PHE 8 2HB PHE 8 0.008 4.165 -6.735 72 HD1 PHE 8 HD1 PHE 8 0.098 5.951 -4.751 73 HD2 PHE 8 HD2 PHE 8 0.885 1.748 -4.319 74 HE1 PHE 8 HE1 PHE 8 1.393 6.403 -2.684 75 HE2 PHE 8 HE2 PHE 8 2.175 2.202 -2.251 76 HZ PHE 8 HZ PHE 8 2.432 4.531 -1.437 77 H GLY 9 H GLY 9 -4.038 2.650 -6.108 78 HA2 GLY 9 1HA GLY 9 -3.968 2.211 -8.872 79 HA3 GLY 9 2HA GLY 9 -5.429 2.230 -7.891 80 H LEU 10 H LEU 10 -4.318 5.131 -7.206 81 HA LEU 10 HA LEU 10 -6.119 6.499 -8.946 82 HB2 LEU 10 1HB LEU 10 -3.987 7.489 -7.045 83 HB3 LEU 10 2HB LEU 10 -5.082 8.557 -7.914 84 HG LEU 10 HG LEU 10 -6.022 6.303 -6.116 85 HD11 LEU 10 1HD1 LEU 10 -6.569 8.255 -4.545 86 HD12 LEU 10 2HD1 LEU 10 -5.469 9.218 -5.532 87 HD13 LEU 10 3HD1 LEU 10 -4.869 7.801 -4.671 88 HD21 LEU 10 3HD2 LEU 10 -8.088 7.968 -6.133 89 HD22 LEU 10 1HD2 LEU 10 -7.853 6.849 -7.471 90 HD23 LEU 10 2HD2 LEU 10 -7.368 8.535 -7.637 91 H MET 11 H MET 11 -2.585 6.215 -8.808 92 HA MET 11 HA MET 11 -2.245 7.895 -11.161 93 HB2 MET 11 1HB MET 11 0.184 7.201 -10.874 94 HB3 MET 11 2HB MET 11 -0.523 8.103 -9.535 95 HG2 MET 11 1HG MET 11 -0.845 6.108 -8.245 96 HG3 MET 11 2HG MET 11 -0.439 5.079 -9.616 97 HE1 MET 11 3HE MET 11 2.222 6.080 -10.942 98 HE2 MET 11 1HE MET 11 1.644 4.486 -10.438 99 HE3 MET 11 2HE MET 11 3.240 5.041 -9.951 Start of MODEL 2 1 H1 ARG 1 1H ARG 1 1.900 1.770 4.583 2 H2 ARG 1 2H ARG 1 2.803 2.018 5.998 3 H3 ARG 1 3H ARG 1 2.137 0.491 5.671 4 HA ARG 1 HA ARG 1 4.553 1.714 4.694 5 HB2 ARG 1 1HB ARG 1 3.548 -0.813 5.738 6 HB3 ARG 1 2HB ARG 1 4.434 -1.114 4.254 7 HG2 ARG 1 1HG ARG 1 6.281 0.411 5.352 8 HG3 ARG 1 2HG ARG 1 5.425 0.053 6.849 9 HD2 ARG 1 1HD ARG 1 5.702 -2.344 6.468 10 HD3 ARG 1 2HD ARG 1 6.457 -2.033 4.906 11 HE ARG 1 HE ARG 1 8.083 -0.666 6.549 12 HH11 ARG 1 1HH2 ARG 1 6.695 -3.830 6.767 13 HH12 ARG 1 2HH2 ARG 1 8.017 -4.496 7.668 14 HH21 ARG 1 1HH1 ARG 1 9.817 -1.533 7.725 15 HH22 ARG 1 2HH1 ARG 1 9.785 -3.196 8.211 16 HA PRO 2 HA PRO 2 3.919 1.515 0.307 17 HB2 PRO 2 1HB PRO 2 5.852 -0.747 -0.026 18 HB3 PRO 2 2HB PRO 2 5.852 0.860 -0.782 19 HG2 PRO 2 1HG PRO 2 7.563 0.273 1.158 20 HG3 PRO 2 2HG PRO 2 6.802 1.874 1.067 21 HD2 PRO 2 1HD PRO 2 6.147 -0.422 2.894 22 HD3 PRO 2 2HD PRO 2 6.194 1.321 3.236 23 H LYS 3 H LYS 3 3.759 -1.608 1.949 24 HA LYS 3 HA LYS 3 2.399 -2.887 -0.261 25 HB2 LYS 3 1HB LYS 3 2.082 -4.396 2.192 26 HB3 LYS 3 2HB LYS 3 3.007 -4.805 0.756 27 HG2 LYS 3 1HG LYS 3 4.834 -3.270 1.638 28 HG3 LYS 3 2HG LYS 3 3.927 -3.218 3.151 29 HD2 LYS 3 1HD LYS 3 4.071 -5.645 3.366 30 HD3 LYS 3 2HD LYS 3 4.876 -5.761 1.800 31 HE2 LYS 3 1HE LYS 3 6.802 -4.566 2.620 32 HE3 LYS 3 2HE LYS 3 5.981 -4.180 4.132 33 HZ1 LYS 3 3HZ LYS 3 7.404 -6.532 3.415 34 HZ2 LYS 3 1HZ LYS 3 5.820 -6.911 3.891 35 HZ3 LYS 3 2HZ LYS 3 6.834 -6.041 4.940 36 HA PRO 4 HA PRO 4 -1.413 -2.699 2.685 37 HB2 PRO 4 1HB PRO 4 -1.340 -0.703 4.619 38 HB3 PRO 4 2HB PRO 4 -0.931 -2.403 4.921 39 HG2 PRO 4 1HG PRO 4 0.879 -0.099 4.356 40 HG3 PRO 4 2HG PRO 4 1.049 -1.394 5.556 41 HD2 PRO 4 1HD PRO 4 2.417 -1.469 3.263 42 HD3 PRO 4 2HD PRO 4 1.756 -2.957 3.962 43 H GLN 5 H GLN 5 0.440 0.160 1.871 44 HA GLN 5 HA GLN 5 -1.973 1.663 1.093 45 HB2 GLN 5 1HB GLN 5 0.945 2.396 1.376 46 HB3 GLN 5 2HB GLN 5 -0.215 3.462 0.584 47 HG2 GLN 5 1HG GLN 5 -0.629 2.354 3.369 48 HG3 GLN 5 2HG GLN 5 0.134 3.911 3.054 49 HE21 GLN 5 2HE2 GLN 5 -1.515 4.706 0.809 50 HE22 GLN 5 1HE2 GLN 5 -3.085 4.993 1.404 51 H GLN 6 H GLN 6 -1.844 -0.460 -0.452 52 HA GLN 6 HA GLN 6 -0.332 0.097 -2.876 53 HB2 GLN 6 1HB GLN 6 -1.806 -1.900 -3.704 54 HB3 GLN 6 2HB GLN 6 -0.533 -2.214 -2.526 55 HG2 GLN 6 1HG GLN 6 -2.708 -3.305 -1.943 56 HG3 GLN 6 2HG GLN 6 -2.133 -2.199 -0.703 57 HE21 GLN 6 2HE2 GLN 6 -3.448 -0.374 -0.206 58 HE22 GLN 6 1HE2 GLN 6 -4.923 -0.047 -0.993 59 H PHE 7 H PHE 7 -2.584 1.728 -1.563 60 HA PHE 7 HA PHE 7 -4.704 1.773 -3.476 61 HB2 PHE 7 1HB PHE 7 -3.929 3.620 -1.227 62 HB3 PHE 7 2HB PHE 7 -5.330 3.906 -2.261 63 HD1 PHE 7 HD1 PHE 7 -6.973 1.877 -2.557 64 HD2 PHE 7 HD2 PHE 7 -4.179 2.270 0.681 65 HE1 PHE 7 HE1 PHE 7 -8.308 0.280 -1.209 66 HE2 PHE 7 HE2 PHE 7 -5.513 0.671 2.028 67 HZ PHE 7 HZ PHE 7 -7.579 -0.323 1.082 68 H PHE 8 H PHE 8 -1.854 2.243 -4.382 69 HA PHE 8 HA PHE 8 -1.734 4.994 -5.208 70 HB2 PHE 8 1HB PHE 8 -0.159 2.556 -6.047 71 HB3 PHE 8 2HB PHE 8 0.156 4.180 -6.656 72 HD1 PHE 8 HD1 PHE 8 0.588 6.045 -4.927 73 HD2 PHE 8 HD2 PHE 8 0.762 1.858 -3.983 74 HE1 PHE 8 HE1 PHE 8 1.926 6.555 -2.902 75 HE2 PHE 8 HE2 PHE 8 2.098 2.369 -1.959 76 HZ PHE 8 HZ PHE 8 2.681 4.718 -1.418 77 H GLY 9 H GLY 9 -3.998 3.018 -6.019 78 HA2 GLY 9 1HA GLY 9 -4.023 2.485 -8.723 79 HA3 GLY 9 2HA GLY 9 -5.456 2.953 -7.811 80 H LEU 10 H LEU 10 -4.170 5.559 -7.102 81 HA LEU 10 HA LEU 10 -5.039 7.021 -9.462 82 HB2 LEU 10 1HB LEU 10 -3.953 8.070 -6.838 83 HB3 LEU 10 2HB LEU 10 -4.820 8.994 -8.066 84 HG LEU 10 HG LEU 10 -5.946 6.656 -6.498 85 HD11 LEU 10 1HD1 LEU 10 -6.615 9.612 -6.369 86 HD12 LEU 10 2HD1 LEU 10 -5.624 8.755 -5.187 87 HD13 LEU 10 3HD1 LEU 10 -7.325 8.332 -5.384 88 HD21 LEU 10 3HD2 LEU 10 -7.113 6.603 -8.535 89 HD22 LEU 10 1HD2 LEU 10 -6.998 8.348 -8.767 90 HD23 LEU 10 2HD2 LEU 10 -8.121 7.685 -7.580 91 H MET 11 H MET 11 -3.705 7.443 -11.056 92 HA MET 11 HA MET 11 -0.825 7.316 -10.702 93 HB2 MET 11 1HB MET 11 -2.622 7.769 -13.085 94 HB3 MET 11 2HB MET 11 -0.859 7.799 -13.188 95 HG2 MET 11 1HG MET 11 -0.744 5.509 -12.315 96 HG3 MET 11 2HG MET 11 -2.495 5.478 -12.120 97 HE1 MET 11 3HE MET 11 0.021 5.345 -15.907 98 HE2 MET 11 1HE MET 11 0.479 5.822 -14.267 99 HE3 MET 11 2HE MET 11 -0.346 6.965 -15.322 Start of MODEL 3 1 H1 ARG 1 1H ARG 1 2.956 2.431 5.622 2 H2 ARG 1 2H ARG 1 2.879 1.050 6.609 3 H3 ARG 1 3H ARG 1 1.915 1.157 5.215 4 HA ARG 1 HA ARG 1 4.834 1.326 4.975 5 HB2 ARG 1 1HB ARG 1 3.233 -0.998 5.865 6 HB3 ARG 1 2HB ARG 1 4.230 -1.353 4.469 7 HG2 ARG 1 1HG ARG 1 6.178 -0.295 5.796 8 HG3 ARG 1 2HG ARG 1 5.115 -0.429 7.199 9 HD2 ARG 1 1HD ARG 1 4.813 -2.898 6.488 10 HD3 ARG 1 2HD ARG 1 6.218 -2.632 5.459 11 HE ARG 1 HE ARG 1 6.907 -1.731 8.010 12 HH11 ARG 1 1HH2 ARG 1 5.938 -4.663 6.444 13 HH12 ARG 1 2HH2 ARG 1 6.825 -5.690 7.520 14 HH21 ARG 1 1HH1 ARG 1 8.073 -3.072 9.419 15 HH22 ARG 1 2HH1 ARG 1 8.035 -4.791 9.201 16 HA PRO 2 HA PRO 2 3.821 1.660 0.730 17 HB2 PRO 2 1HB PRO 2 5.706 0.085 -0.517 18 HB3 PRO 2 2HB PRO 2 6.065 1.656 0.226 19 HG2 PRO 2 1HG PRO 2 6.472 -1.089 1.328 20 HG3 PRO 2 2HG PRO 2 7.545 0.322 1.394 21 HD2 PRO 2 1HD PRO 2 6.007 -0.400 3.501 22 HD3 PRO 2 2HD PRO 2 6.379 1.298 3.161 23 H LYS 3 H LYS 3 3.719 -1.549 2.090 24 HA LYS 3 HA LYS 3 2.543 -2.739 -0.280 25 HB2 LYS 3 1HB LYS 3 2.122 -4.381 2.076 26 HB3 LYS 3 2HB LYS 3 3.122 -4.706 0.666 27 HG2 LYS 3 1HG LYS 3 4.867 -3.171 1.718 28 HG3 LYS 3 2HG LYS 3 3.892 -3.244 3.185 29 HD2 LYS 3 1HD LYS 3 4.095 -5.679 3.242 30 HD3 LYS 3 2HD LYS 3 4.993 -5.661 1.724 31 HE2 LYS 3 1HE LYS 3 6.626 -4.058 2.988 32 HE3 LYS 3 2HE LYS 3 5.864 -4.706 4.441 33 HZ1 LYS 3 3HZ LYS 3 7.112 -6.337 2.298 34 HZ2 LYS 3 1HZ LYS 3 6.434 -6.925 3.738 35 HZ3 LYS 3 2HZ LYS 3 7.836 -5.965 3.790 36 HA PRO 4 HA PRO 4 -1.426 -2.743 2.491 37 HB2 PRO 4 1HB PRO 4 -1.461 -0.803 4.490 38 HB3 PRO 4 2HB PRO 4 -1.053 -2.509 4.757 39 HG2 PRO 4 1HG PRO 4 0.762 -0.172 4.361 40 HG3 PRO 4 2HG PRO 4 0.890 -1.517 5.512 41 HD2 PRO 4 1HD PRO 4 2.353 -1.484 3.279 42 HD3 PRO 4 2HD PRO 4 1.687 -3.005 3.890 43 H GLN 5 H GLN 5 0.430 0.142 1.822 44 HA GLN 5 HA GLN 5 -1.945 1.691 1.049 45 HB2 GLN 5 1HB GLN 5 0.996 2.333 1.310 46 HB3 GLN 5 2HB GLN 5 -0.127 3.439 0.518 47 HG2 GLN 5 1HG GLN 5 -0.632 2.338 3.288 48 HG3 GLN 5 2HG GLN 5 0.270 3.827 3.017 49 HE21 GLN 5 2HE2 GLN 5 -1.906 3.700 0.501 50 HE22 GLN 5 1HE2 GLN 5 -3.184 4.579 1.201 51 H GLN 6 H GLN 6 -1.778 -0.494 -0.482 52 HA GLN 6 HA GLN 6 -0.350 0.098 -2.944 53 HB2 GLN 6 1HB GLN 6 -1.779 -1.944 -3.729 54 HB3 GLN 6 2HB GLN 6 -0.473 -2.220 -2.576 55 HG2 GLN 6 1HG GLN 6 -2.604 -3.370 -1.944 56 HG3 GLN 6 2HG GLN 6 -2.042 -2.236 -0.720 57 HE21 GLN 6 2HE2 GLN 6 -3.354 -0.374 -0.281 58 HE22 GLN 6 1HE2 GLN 6 -4.863 -0.116 -1.026 59 H PHE 7 H PHE 7 -2.550 1.734 -1.620 60 HA PHE 7 HA PHE 7 -4.779 1.663 -3.403 61 HB2 PHE 7 1HB PHE 7 -3.873 3.589 -1.271 62 HB3 PHE 7 2HB PHE 7 -5.285 3.917 -2.274 63 HD1 PHE 7 HD1 PHE 7 -7.018 1.936 -2.481 64 HD2 PHE 7 HD2 PHE 7 -4.162 2.345 0.702 65 HE1 PHE 7 HE1 PHE 7 -8.403 0.460 -1.048 66 HE2 PHE 7 HE2 PHE 7 -5.545 0.867 2.133 67 HZ PHE 7 HZ PHE 7 -7.666 -0.075 1.258 68 H PHE 8 H PHE 8 -1.871 2.206 -4.331 69 HA PHE 8 HA PHE 8 -1.970 4.859 -5.447 70 HB2 PHE 8 1HB PHE 8 -0.178 2.495 -6.050 71 HB3 PHE 8 2HB PHE 8 0.028 4.106 -6.737 72 HD1 PHE 8 HD1 PHE 8 0.263 6.086 -5.091 73 HD2 PHE 8 HD2 PHE 8 0.738 1.974 -3.940 74 HE1 PHE 8 HE1 PHE 8 1.513 6.794 -3.069 75 HE2 PHE 8 HE2 PHE 8 1.985 2.683 -1.918 76 HZ PHE 8 HZ PHE 8 2.373 5.093 -1.482 77 H GLY 9 H GLY 9 -4.268 3.219 -6.046 78 HA2 GLY 9 1HA GLY 9 -4.193 2.085 -8.623 79 HA3 GLY 9 2HA GLY 9 -5.637 2.699 -7.823 80 H LEU 10 H LEU 10 -4.608 5.400 -7.520 81 HA LEU 10 HA LEU 10 -5.306 6.391 -10.151 82 HB2 LEU 10 1HB LEU 10 -5.201 8.604 -9.086 83 HB3 LEU 10 2HB LEU 10 -6.192 7.486 -8.158 84 HG LEU 10 HG LEU 10 -3.643 7.094 -7.059 85 HD11 LEU 10 1HD1 LEU 10 -2.577 9.163 -6.723 86 HD12 LEU 10 2HD1 LEU 10 -3.997 10.088 -7.211 87 HD13 LEU 10 3HD1 LEU 10 -3.044 9.233 -8.421 88 HD21 LEU 10 3HD2 LEU 10 -4.540 8.372 -5.119 89 HD22 LEU 10 1HD2 LEU 10 -5.726 7.245 -5.776 90 HD23 LEU 10 2HD2 LEU 10 -5.851 8.966 -6.138 91 H MET 11 H MET 11 -3.871 6.650 -11.707 92 HA MET 11 HA MET 11 -1.021 6.738 -11.139 93 HB2 MET 11 1HB MET 11 -2.615 6.734 -13.705 94 HB3 MET 11 2HB MET 11 -0.853 6.807 -13.654 95 HG2 MET 11 1HG MET 11 -0.814 4.696 -12.360 96 HG3 MET 11 2HG MET 11 -2.571 4.610 -12.460 97 HE1 MET 11 3HE MET 11 -3.395 5.399 -15.447 98 HE2 MET 11 1HE MET 11 -3.922 4.160 -14.298 99 HE3 MET 11 2HE MET 11 -3.465 3.710 -15.937 Start of MODEL 4 1 H1 ARG 1 1H ARG 1 2.951 2.300 5.662 2 H2 ARG 1 2H ARG 1 2.478 0.690 5.929 3 H3 ARG 1 3H ARG 1 1.954 1.512 4.537 4 HA ARG 1 HA ARG 1 4.745 1.619 4.631 5 HB2 ARG 1 1HB ARG 1 3.548 -0.843 5.659 6 HB3 ARG 1 2HB ARG 1 4.467 -1.181 4.205 7 HG2 ARG 1 1HG ARG 1 6.379 0.163 5.315 8 HG3 ARG 1 2HG ARG 1 5.448 -0.001 6.804 9 HD2 ARG 1 1HD ARG 1 5.451 -2.448 6.542 10 HD3 ARG 1 2HD ARG 1 6.350 -2.296 5.035 11 HE ARG 1 HE ARG 1 7.409 -1.984 7.733 12 HH11 ARG 1 1HH2 ARG 1 7.787 -1.424 4.342 13 HH12 ARG 1 2HH2 ARG 1 9.511 -1.280 4.415 14 HH21 ARG 1 1HH1 ARG 1 9.672 -1.791 7.841 15 HH22 ARG 1 2HH1 ARG 1 10.580 -1.490 6.398 16 HA PRO 2 HA PRO 2 4.006 1.417 0.255 17 HB2 PRO 2 1HB PRO 2 5.851 -0.912 -0.103 18 HB3 PRO 2 2HB PRO 2 5.906 0.696 -0.852 19 HG2 PRO 2 1HG PRO 2 7.623 0.041 1.056 20 HG3 PRO 2 2HG PRO 2 6.908 1.666 0.999 21 HD2 PRO 2 1HD PRO 2 6.177 -0.649 2.780 22 HD3 PRO 2 2HD PRO 2 6.335 1.075 3.179 23 H LYS 3 H LYS 3 3.757 -1.654 1.954 24 HA LYS 3 HA LYS 3 2.328 -2.947 -0.202 25 HB2 LYS 3 1HB LYS 3 2.004 -4.379 2.294 26 HB3 LYS 3 2HB LYS 3 2.903 -4.851 0.859 27 HG2 LYS 3 1HG LYS 3 4.787 -3.359 1.676 28 HG3 LYS 3 2HG LYS 3 3.895 -3.204 3.188 29 HD2 LYS 3 1HD LYS 3 3.976 -5.597 3.555 30 HD3 LYS 3 2HD LYS 3 4.697 -5.857 1.967 31 HE2 LYS 3 1HE LYS 3 6.610 -4.348 2.749 32 HE3 LYS 3 2HE LYS 3 5.939 -4.515 4.372 33 HZ1 LYS 3 3HZ LYS 3 7.712 -6.200 3.338 34 HZ2 LYS 3 1HZ LYS 3 6.278 -6.978 2.874 35 HZ3 LYS 3 2HZ LYS 3 6.574 -6.653 4.514 36 HA PRO 4 HA PRO 4 -1.432 -2.601 2.809 37 HB2 PRO 4 1HB PRO 4 -1.283 -0.509 4.648 38 HB3 PRO 4 2HB PRO 4 -0.928 -2.208 5.022 39 HG2 PRO 4 1HG PRO 4 0.950 0.015 4.360 40 HG3 PRO 4 2HG PRO 4 1.096 -1.260 5.587 41 HD2 PRO 4 1HD PRO 4 2.424 -1.427 3.271 42 HD3 PRO 4 2HD PRO 4 1.745 -2.876 4.027 43 H GLN 5 H GLN 5 0.407 0.264 1.895 44 HA GLN 5 HA GLN 5 -2.041 1.684 1.065 45 HB2 GLN 5 1HB GLN 5 0.857 2.533 1.264 46 HB3 GLN 5 2HB GLN 5 -0.409 3.547 0.573 47 HG2 GLN 5 1HG GLN 5 -0.528 2.384 3.367 48 HG3 GLN 5 2HG GLN 5 0.049 4.009 3.003 49 HE21 GLN 5 2HE2 GLN 5 -1.877 4.573 0.876 50 HE22 GLN 5 1HE2 GLN 5 -3.402 4.731 1.620 51 H GLN 6 H GLN 6 -1.831 -0.459 -0.458 52 HA GLN 6 HA GLN 6 -0.312 0.123 -2.869 53 HB2 GLN 6 1HB GLN 6 -1.732 -1.908 -3.708 54 HB3 GLN 6 2HB GLN 6 -0.466 -2.193 -2.516 55 HG2 GLN 6 1HG GLN 6 -2.619 -3.331 -1.949 56 HG3 GLN 6 2HG GLN 6 -2.091 -2.199 -0.709 57 HE21 GLN 6 2HE2 GLN 6 -3.454 -0.406 -0.246 58 HE22 GLN 6 1HE2 GLN 6 -4.924 -0.119 -1.056 59 H PHE 7 H PHE 7 -2.542 1.763 -1.620 60 HA PHE 7 HA PHE 7 -4.662 1.746 -3.552 61 HB2 PHE 7 1HB PHE 7 -3.971 3.639 -1.307 62 HB3 PHE 7 2HB PHE 7 -5.393 3.817 -2.334 63 HD1 PHE 7 HD2 PHE 7 -6.814 1.574 -2.640 64 HD2 PHE 7 HD1 PHE 7 -4.222 2.417 0.681 65 HE1 PHE 7 HE2 PHE 7 -8.038 -0.084 -1.261 66 HE2 PHE 7 HE1 PHE 7 -5.447 0.760 2.058 67 HZ PHE 7 HZ PHE 7 -7.355 -0.491 1.089 68 H PHE 8 H PHE 8 -1.705 2.387 -4.232 69 HA PHE 8 HA PHE 8 -1.752 5.113 -5.142 70 HB2 PHE 8 1HB PHE 8 0.096 2.829 -5.878 71 HB3 PHE 8 2HB PHE 8 0.344 4.519 -6.310 72 HD1 PHE 8 HD1 PHE 8 0.117 6.211 -4.234 73 HD2 PHE 8 HD2 PHE 8 1.180 2.056 -3.952 74 HE1 PHE 8 HE1 PHE 8 1.206 6.636 -2.047 75 HE2 PHE 8 HE2 PHE 8 2.260 2.479 -1.763 76 HZ PHE 8 HZ PHE 8 2.277 4.771 -0.811 77 H GLY 9 H GLY 9 -3.815 3.041 -6.050 78 HA2 GLY 9 1HA GLY 9 -3.476 2.501 -8.796 79 HA3 GLY 9 2HA GLY 9 -5.020 2.574 -7.953 80 H LEU 10 H LEU 10 -3.425 5.446 -7.449 81 HA LEU 10 HA LEU 10 -5.231 6.935 -9.090 82 HB2 LEU 10 1HB LEU 10 -2.876 7.654 -7.351 83 HB3 LEU 10 2HB LEU 10 -3.681 8.871 -8.331 84 HG LEU 10 HG LEU 10 -4.510 8.672 -5.939 85 HD11 LEU 10 1HD1 LEU 10 -6.791 8.006 -7.791 86 HD12 LEU 10 2HD1 LEU 10 -5.873 9.490 -8.048 87 HD13 LEU 10 3HD1 LEU 10 -6.699 9.219 -6.516 88 HD21 LEU 10 3HD2 LEU 10 -5.839 6.788 -5.294 89 HD22 LEU 10 1HD2 LEU 10 -4.353 6.131 -5.983 90 HD23 LEU 10 2HD2 LEU 10 -5.840 6.141 -6.934 91 H MET 11 H MET 11 -2.117 5.565 -9.527 92 HA MET 11 HA MET 11 -1.185 7.324 -11.584 93 HB2 MET 11 1HB MET 11 0.589 5.733 -11.872 94 HB3 MET 11 2HB MET 11 0.253 5.830 -10.144 95 HG2 MET 11 1HG MET 11 -1.278 3.825 -10.435 96 HG3 MET 11 2HG MET 11 -0.628 3.663 -12.067 97 HE1 MET 11 3HE MET 11 1.068 0.751 -10.228 98 HE2 MET 11 1HE MET 11 0.464 1.277 -11.807 99 HE3 MET 11 2HE MET 11 -0.580 1.356 -10.389 Start of MODEL 5 1 H1 ARG 1 1H ARG 1 1.862 1.472 4.602 2 H2 ARG 1 2H ARG 1 2.803 2.212 5.808 3 H3 ARG 1 3H ARG 1 2.278 0.607 6.001 4 HA ARG 1 HA ARG 1 4.643 1.516 4.873 5 HB2 ARG 1 1HB ARG 1 3.323 -0.958 5.729 6 HB3 ARG 1 2HB ARG 1 4.358 -1.257 4.345 7 HG2 ARG 1 1HG ARG 1 6.197 -0.014 5.625 8 HG3 ARG 1 2HG ARG 1 5.145 -0.142 7.038 9 HD2 ARG 1 1HD ARG 1 5.046 -2.601 6.706 10 HD3 ARG 1 2HD ARG 1 6.149 -2.447 5.341 11 HE ARG 1 HE ARG 1 7.162 -1.311 7.811 12 HH11 ARG 1 1HH2 ARG 1 6.818 -4.126 5.828 13 HH12 ARG 1 2HH2 ARG 1 8.198 -4.934 6.490 14 HH21 ARG 1 1HH1 ARG 1 8.974 -2.364 8.688 15 HH22 ARG 1 2HH1 ARG 1 9.422 -3.935 8.111 16 HA PRO 2 HA PRO 2 4.194 1.475 0.461 17 HB2 PRO 2 1HB PRO 2 5.990 -0.900 0.157 18 HB3 PRO 2 2HB PRO 2 6.139 0.723 -0.547 19 HG2 PRO 2 1HG PRO 2 7.708 -0.031 1.451 20 HG3 PRO 2 2HG PRO 2 7.051 1.618 1.385 21 HD2 PRO 2 1HD PRO 2 6.149 -0.703 3.068 22 HD3 PRO 2 2HD PRO 2 6.314 1.009 3.507 23 H LYS 3 H LYS 3 3.807 -1.659 2.018 24 HA LYS 3 HA LYS 3 2.449 -2.829 -0.245 25 HB2 LYS 3 1HB LYS 3 2.043 -4.383 2.165 26 HB3 LYS 3 2HB LYS 3 2.983 -4.785 0.736 27 HG2 LYS 3 1HG LYS 3 4.840 -3.338 1.679 28 HG3 LYS 3 2HG LYS 3 3.904 -3.257 3.174 29 HD2 LYS 3 1HD LYS 3 3.955 -5.682 3.389 30 HD3 LYS 3 2HD LYS 3 4.775 -5.834 1.834 31 HE2 LYS 3 1HE LYS 3 6.603 -4.322 2.862 32 HE3 LYS 3 2HE LYS 3 5.849 -4.693 4.412 33 HZ1 LYS 3 3HZ LYS 3 6.031 -7.115 3.604 34 HZ2 LYS 3 1HZ LYS 3 7.420 -6.344 4.200 35 HZ3 LYS 3 2HZ LYS 3 7.193 -6.506 2.524 36 HA PRO 4 HA PRO 4 -1.404 -2.662 2.668 37 HB2 PRO 4 1HB PRO 4 -1.331 -0.624 4.578 38 HB3 PRO 4 2HB PRO 4 -0.972 -2.329 4.906 39 HG2 PRO 4 1HG PRO 4 0.904 -0.072 4.362 40 HG3 PRO 4 2HG PRO 4 1.032 -1.381 5.554 41 HD2 PRO 4 1HD PRO 4 2.420 -1.468 3.274 42 HD3 PRO 4 2HD PRO 4 1.729 -2.945 3.956 43 H GLN 5 H GLN 5 0.400 0.255 1.859 44 HA GLN 5 HA GLN 5 -2.063 1.661 1.054 45 HB2 GLN 5 1HB GLN 5 0.819 2.521 1.355 46 HB3 GLN 5 2HB GLN 5 -0.377 3.528 0.538 47 HG2 GLN 5 1HG GLN 5 -0.777 2.432 3.331 48 HG3 GLN 5 2HG GLN 5 -0.086 4.022 3.007 49 HE21 GLN 5 2HE2 GLN 5 -1.755 4.688 0.713 50 HE22 GLN 5 1HE2 GLN 5 -3.340 4.911 1.296 51 H GLN 6 H GLN 6 -1.838 -0.465 -0.476 52 HA GLN 6 HA GLN 6 -0.383 0.169 -2.919 53 HB2 GLN 6 1HB GLN 6 -1.747 -1.904 -3.732 54 HB3 GLN 6 2HB GLN 6 -0.451 -2.147 -2.564 55 HG2 GLN 6 1HG GLN 6 -2.559 -3.359 -1.968 56 HG3 GLN 6 2HG GLN 6 -2.037 -2.224 -0.733 57 HE21 GLN 6 2HE2 GLN 6 -3.456 -0.499 -0.197 58 HE22 GLN 6 1HE2 GLN 6 -4.951 -0.248 -0.973 59 H PHE 7 H PHE 7 -2.591 1.791 -1.651 60 HA PHE 7 HA PHE 7 -4.803 1.685 -3.468 61 HB2 PHE 7 1HB PHE 7 -3.977 3.678 -1.360 62 HB3 PHE 7 2HB PHE 7 -5.429 3.858 -2.343 63 HD1 PHE 7 HD2 PHE 7 -6.944 1.671 -2.474 64 HD2 PHE 7 HD1 PHE 7 -4.177 2.552 0.685 65 HE1 PHE 7 HE2 PHE 7 -8.167 0.125 -0.970 66 HE2 PHE 7 HE1 PHE 7 -5.399 1.007 2.191 67 HZ PHE 7 HZ PHE 7 -7.397 -0.205 1.362 68 H PHE 8 H PHE 8 -1.889 2.273 -4.349 69 HA PHE 8 HA PHE 8 -1.960 4.953 -5.375 70 HB2 PHE 8 1HB PHE 8 -0.199 2.594 -6.091 71 HB3 PHE 8 2HB PHE 8 0.037 4.236 -6.680 72 HD1 PHE 8 HD2 PHE 8 0.194 6.119 -4.874 73 HD2 PHE 8 HD1 PHE 8 0.788 1.942 -4.058 74 HE1 PHE 8 HE2 PHE 8 1.431 6.695 -2.802 75 HE2 PHE 8 HE1 PHE 8 2.021 2.521 -1.988 76 HZ PHE 8 HZ PHE 8 2.346 4.898 -1.363 77 H GLY 9 H GLY 9 -3.759 2.359 -6.156 78 HA2 GLY 9 1HA GLY 9 -3.626 2.140 -8.958 79 HA3 GLY 9 2HA GLY 9 -5.037 1.757 -7.972 80 H LEU 10 H LEU 10 -5.106 4.528 -6.875 81 HA LEU 10 HA LEU 10 -6.878 5.664 -8.798 82 HB2 LEU 10 1HB LEU 10 -5.567 7.063 -6.461 83 HB3 LEU 10 2HB LEU 10 -7.081 7.497 -7.254 84 HG LEU 10 HG LEU 10 -6.579 4.910 -5.757 85 HD11 LEU 10 1HD1 LEU 10 -6.679 6.992 -4.347 86 HD12 LEU 10 2HD1 LEU 10 -7.979 5.843 -4.016 87 HD13 LEU 10 3HD1 LEU 10 -8.298 7.282 -4.984 88 HD21 LEU 10 3HD2 LEU 10 -9.184 4.899 -5.951 89 HD22 LEU 10 1HD2 LEU 10 -8.239 4.430 -7.363 90 HD23 LEU 10 2HD2 LEU 10 -8.937 6.048 -7.264 91 H MET 11 H MET 11 -3.574 6.364 -7.776 92 HA MET 11 HA MET 11 -3.290 8.569 -9.645 93 HB2 MET 11 1HB MET 11 -1.337 7.199 -7.784 94 HB3 MET 11 2HB MET 11 -0.957 8.621 -8.756 95 HG2 MET 11 1HG MET 11 -3.175 8.473 -6.692 96 HG3 MET 11 2HG MET 11 -1.598 9.208 -6.415 97 HE1 MET 11 3HE MET 11 -0.556 10.749 -7.806 98 HE2 MET 11 1HE MET 11 -1.342 12.295 -8.143 99 HE3 MET 11 2HE MET 11 -1.179 11.089 -9.416 Start of MODEL 6 1 H1 ARG 1 1H ARG 1 2.731 0.727 7.061 2 H2 ARG 1 2H ARG 1 1.677 0.444 5.759 3 H3 ARG 1 3H ARG 1 2.352 1.984 5.989 4 HA ARG 1 HA ARG 1 4.520 1.216 5.460 5 HB2 ARG 1 1HB ARG 1 3.183 -1.384 5.945 6 HB3 ARG 1 2HB ARG 1 4.263 -1.403 4.565 7 HG2 ARG 1 1HG ARG 1 6.038 -0.381 6.081 8 HG3 ARG 1 2HG ARG 1 4.951 -0.733 7.426 9 HD2 ARG 1 1HD ARG 1 4.910 -3.112 6.754 10 HD3 ARG 1 2HD ARG 1 6.008 -2.748 5.428 11 HE ARG 1 HE ARG 1 7.758 -2.669 6.964 12 HH11 ARG 1 1HH2 ARG 1 4.684 -2.571 8.551 13 HH12 ARG 1 2HH2 ARG 1 5.345 -2.749 10.140 14 HH21 ARG 1 1HH1 ARG 1 8.630 -2.905 9.046 15 HH22 ARG 1 2HH1 ARG 1 7.579 -2.933 10.422 16 HA PRO 2 HA PRO 2 3.487 2.057 1.280 17 HB2 PRO 2 1HB PRO 2 5.582 0.946 -0.124 18 HB3 PRO 2 2HB PRO 2 5.721 2.421 0.852 19 HG2 PRO 2 1HG PRO 2 6.456 -0.386 1.560 20 HG3 PRO 2 2HG PRO 2 7.355 1.118 1.845 21 HD2 PRO 2 1HD PRO 2 5.914 -0.060 3.800 22 HD3 PRO 2 2HD PRO 2 6.051 1.705 3.689 23 H LYS 3 H LYS 3 3.834 -1.306 2.145 24 HA LYS 3 HA LYS 3 2.860 -2.280 -0.405 25 HB2 LYS 3 1HB LYS 3 2.677 -4.282 1.703 26 HB3 LYS 3 2HB LYS 3 3.682 -4.275 0.258 27 HG2 LYS 3 1HG LYS 3 5.230 -2.672 1.508 28 HG3 LYS 3 2HG LYS 3 4.288 -3.053 2.950 29 HD2 LYS 3 1HD LYS 3 4.971 -5.309 2.958 30 HD3 LYS 3 2HD LYS 3 5.466 -5.269 1.267 31 HE2 LYS 3 1HE LYS 3 7.337 -3.785 1.823 32 HE3 LYS 3 2HE LYS 3 6.837 -3.763 3.512 33 HZ1 LYS 3 3HZ LYS 3 7.250 -6.091 3.687 34 HZ2 LYS 3 1HZ LYS 3 8.632 -5.366 3.025 35 HZ3 LYS 3 2HZ LYS 3 7.562 -6.224 2.023 36 HA PRO 4 HA PRO 4 -1.053 -3.335 2.266 37 HB2 PRO 4 1HB PRO 4 -1.434 -1.531 4.391 38 HB3 PRO 4 2HB PRO 4 -0.849 -3.198 4.548 39 HG2 PRO 4 1HG PRO 4 0.694 -0.651 4.465 40 HG3 PRO 4 2HG PRO 4 0.970 -2.110 5.436 41 HD2 PRO 4 1HD PRO 4 2.451 -1.592 3.270 42 HD3 PRO 4 2HD PRO 4 2.000 -3.251 3.675 43 H GLN 5 H GLN 5 0.093 0.025 2.040 44 HA GLN 5 HA GLN 5 -2.565 0.899 1.102 45 HB2 GLN 5 1HB GLN 5 -1.709 3.158 1.280 46 HB3 GLN 5 2HB GLN 5 -1.418 2.296 2.784 47 HG2 GLN 5 1HG GLN 5 0.825 2.647 2.620 48 HG3 GLN 5 2HG GLN 5 0.873 1.934 1.014 49 HE21 GLN 5 2HE2 GLN 5 -0.737 3.813 -0.404 50 HE22 GLN 5 1HE2 GLN 5 0.061 5.317 -0.405 51 H GLN 6 H GLN 6 -1.877 -0.724 -0.688 52 HA GLN 6 HA GLN 6 -0.208 0.452 -2.761 53 HB2 GLN 6 1HB GLN 6 -1.164 -1.591 -4.065 54 HB3 GLN 6 2HB GLN 6 -0.041 -1.894 -2.742 55 HG2 GLN 6 1HG GLN 6 -2.044 -3.386 -2.674 56 HG3 GLN 6 2HG GLN 6 -1.881 -2.399 -1.226 57 HE21 GLN 6 2HE2 GLN 6 -3.516 -0.813 -0.801 58 HE22 GLN 6 1HE2 GLN 6 -4.905 -0.647 -1.773 59 H PHE 7 H PHE 7 -2.458 1.976 -1.839 60 HA PHE 7 HA PHE 7 -4.607 1.717 -3.704 61 HB2 PHE 7 1HB PHE 7 -3.886 4.087 -1.971 62 HB3 PHE 7 2HB PHE 7 -5.439 3.796 -2.754 63 HD1 PHE 7 HD1 PHE 7 -6.380 1.274 -2.266 64 HD2 PHE 7 HD2 PHE 7 -3.783 3.545 0.297 65 HE1 PHE 7 HE1 PHE 7 -7.103 -0.085 -0.326 66 HE2 PHE 7 HE2 PHE 7 -4.508 2.185 2.236 67 HZ PHE 7 HZ PHE 7 -6.170 0.370 1.926 68 H PHE 8 H PHE 8 -2.259 1.767 -5.159 69 HA PHE 8 HA PHE 8 -1.632 4.395 -6.119 70 HB2 PHE 8 1HB PHE 8 -1.069 1.649 -7.264 71 HB3 PHE 8 2HB PHE 8 -0.428 3.154 -7.924 72 HD1 PHE 8 HD1 PHE 8 0.910 4.687 -6.335 73 HD2 PHE 8 HD2 PHE 8 0.034 0.569 -5.477 74 HE1 PHE 8 HE1 PHE 8 2.754 4.639 -4.677 75 HE2 PHE 8 HE2 PHE 8 1.879 0.521 -3.820 76 HZ PHE 8 HZ PHE 8 3.238 2.556 -3.420 77 H GLY 9 H GLY 9 -3.741 1.767 -7.173 78 HA2 GLY 9 1HA GLY 9 -5.358 1.650 -8.810 79 HA3 GLY 9 2HA GLY 9 -5.638 3.348 -8.435 80 H LEU 10 H LEU 10 -2.469 2.609 -9.462 81 HA LEU 10 HA LEU 10 -2.848 4.114 -11.910 82 HB2 LEU 10 1HB LEU 10 -0.796 3.963 -10.118 83 HB3 LEU 10 2HB LEU 10 -0.212 2.830 -11.330 84 HG LEU 10 HG LEU 10 -1.127 5.663 -11.914 85 HD11 LEU 10 1HD1 LEU 10 1.343 6.021 -12.327 86 HD12 LEU 10 2HD1 LEU 10 1.629 4.454 -11.568 87 HD13 LEU 10 3HD1 LEU 10 0.910 5.767 -10.634 88 HD21 LEU 10 3HD2 LEU 10 0.229 3.532 -13.599 89 HD22 LEU 10 1HD2 LEU 10 -0.002 5.205 -14.107 90 HD23 LEU 10 2HD2 LEU 10 -1.401 4.168 -13.827 91 H MET 11 H MET 11 -4.164 1.544 -11.746 92 HA MET 11 HA MET 11 -2.688 -0.386 -13.271 93 HB2 MET 11 1HB MET 11 -5.632 -0.122 -12.623 94 HB3 MET 11 2HB MET 11 -4.930 -1.496 -13.477 95 HG2 MET 11 1HG MET 11 -3.503 -2.016 -11.578 96 HG3 MET 11 2HG MET 11 -4.034 -0.561 -10.737 97 HE1 MET 11 3HE MET 11 -6.281 -3.297 -12.817 98 HE2 MET 11 1HE MET 11 -6.271 -4.460 -11.486 99 HE3 MET 11 2HE MET 11 -4.753 -3.894 -12.174 Start of MODEL 7 1 H1 ARG 1 1H ARG 1 2.156 1.179 6.656 2 H2 ARG 1 2H ARG 1 1.836 -0.408 6.142 3 H3 ARG 1 3H ARG 1 1.358 0.909 5.182 4 HA ARG 1 HA ARG 1 4.010 1.318 5.510 5 HB2 ARG 1 1HB ARG 1 3.368 -1.500 5.896 6 HB3 ARG 1 2HB ARG 1 4.353 -1.319 4.456 7 HG2 ARG 1 1HG ARG 1 5.900 0.147 5.969 8 HG3 ARG 1 2HG ARG 1 5.035 -0.607 7.306 9 HD2 ARG 1 1HD ARG 1 5.647 -2.831 6.462 10 HD3 ARG 1 2HD ARG 1 6.466 -2.096 5.085 11 HE ARG 1 HE ARG 1 7.713 -0.938 7.195 12 HH11 ARG 1 1HH2 ARG 1 6.914 -4.208 6.385 13 HH12 ARG 1 2HH2 ARG 1 8.264 -4.889 7.229 14 HH21 ARG 1 1HH1 ARG 1 9.486 -1.828 8.298 15 HH22 ARG 1 2HH1 ARG 1 9.721 -3.543 8.310 16 HA PRO 2 HA PRO 2 3.565 2.037 1.156 17 HB2 PRO 2 1HB PRO 2 5.856 0.237 0.477 18 HB3 PRO 2 2HB PRO 2 5.619 1.956 0.096 19 HG2 PRO 2 1HG PRO 2 7.334 1.191 1.979 20 HG3 PRO 2 2HG PRO 2 6.343 2.650 2.180 21 HD2 PRO 2 1HD PRO 2 5.986 -0.057 3.433 22 HD3 PRO 2 2HD PRO 2 5.730 1.555 4.130 23 H LYS 3 H LYS 3 3.841 -1.337 2.102 24 HA LYS 3 HA LYS 3 2.851 -2.333 -0.425 25 HB2 LYS 3 1HB LYS 3 2.626 -4.330 1.663 26 HB3 LYS 3 2HB LYS 3 3.699 -4.303 0.271 27 HG2 LYS 3 1HG LYS 3 5.172 -2.698 1.629 28 HG3 LYS 3 2HG LYS 3 4.187 -3.156 3.017 29 HD2 LYS 3 1HD LYS 3 4.766 -5.504 2.703 30 HD3 LYS 3 2HD LYS 3 5.671 -5.111 1.240 31 HE2 LYS 3 1HE LYS 3 7.069 -3.544 2.721 32 HE3 LYS 3 2HE LYS 3 6.329 -4.369 4.093 33 HZ1 LYS 3 3HZ LYS 3 8.335 -5.490 3.613 34 HZ2 LYS 3 1HZ LYS 3 7.998 -5.556 1.952 35 HZ3 LYS 3 2HZ LYS 3 7.087 -6.491 3.040 36 HA PRO 4 HA PRO 4 -1.103 -3.356 2.180 37 HB2 PRO 4 1HB PRO 4 -1.487 -1.629 4.357 38 HB3 PRO 4 2HB PRO 4 -0.893 -3.297 4.466 39 HG2 PRO 4 1HG PRO 4 0.641 -0.741 4.429 40 HG3 PRO 4 2HG PRO 4 0.902 -2.199 5.407 41 HD2 PRO 4 1HD PRO 4 2.423 -1.700 3.272 42 HD3 PRO 4 2HD PRO 4 1.923 -3.356 3.643 43 H GLN 5 H GLN 5 0.133 -0.031 2.031 44 HA GLN 5 HA GLN 5 -2.496 0.955 1.137 45 HB2 GLN 5 1HB GLN 5 -1.604 3.172 1.400 46 HB3 GLN 5 2HB GLN 5 -1.220 2.249 2.847 47 HG2 GLN 5 1HG GLN 5 0.987 2.708 2.561 48 HG3 GLN 5 2HG GLN 5 0.973 1.873 1.014 49 HE21 GLN 5 2HE2 GLN 5 -0.870 3.791 -0.299 50 HE22 GLN 5 1HE2 GLN 5 0.014 5.231 -0.510 51 H GLN 6 H GLN 6 -1.793 -0.696 -0.679 52 HA GLN 6 HA GLN 6 -0.178 0.546 -2.760 53 HB2 GLN 6 1HB GLN 6 -1.100 -1.499 -4.079 54 HB3 GLN 6 2HB GLN 6 0.043 -1.800 -2.773 55 HG2 GLN 6 1HG GLN 6 -1.926 -3.335 -2.707 56 HG3 GLN 6 2HG GLN 6 -1.777 -2.364 -1.247 57 HE21 GLN 6 2HE2 GLN 6 -3.432 -0.818 -0.794 58 HE22 GLN 6 1HE2 GLN 6 -4.826 -0.653 -1.755 59 H PHE 7 H PHE 7 -2.421 2.018 -1.789 60 HA PHE 7 HA PHE 7 -4.626 1.725 -3.581 61 HB2 PHE 7 1HB PHE 7 -3.872 4.093 -1.858 62 HB3 PHE 7 2HB PHE 7 -5.441 3.813 -2.610 63 HD1 PHE 7 HD2 PHE 7 -6.361 1.267 -2.124 64 HD2 PHE 7 HD1 PHE 7 -3.741 3.551 0.412 65 HE1 PHE 7 HE2 PHE 7 -7.046 -0.100 -0.177 66 HE2 PHE 7 HE1 PHE 7 -4.439 2.183 2.355 67 HZ PHE 7 HZ PHE 7 -6.095 0.361 2.063 68 H PHE 8 H PHE 8 -2.176 1.880 -4.990 69 HA PHE 8 HA PHE 8 -1.781 4.519 -6.048 70 HB2 PHE 8 1HB PHE 8 -0.920 1.788 -7.029 71 HB3 PHE 8 2HB PHE 8 -0.406 3.309 -7.757 72 HD1 PHE 8 HD1 PHE 8 0.711 5.056 -6.217 73 HD2 PHE 8 HD2 PHE 8 0.230 0.922 -5.156 74 HE1 PHE 8 HE1 PHE 8 2.486 5.290 -4.502 75 HE2 PHE 8 HE2 PHE 8 2.006 1.156 -3.440 76 HZ PHE 8 HZ PHE 8 3.134 3.341 -3.113 77 H GLY 9 H GLY 9 -3.382 1.568 -7.234 78 HA2 GLY 9 1HA GLY 9 -5.112 1.315 -8.741 79 HA3 GLY 9 2HA GLY 9 -5.390 3.049 -8.613 80 H LEU 10 H LEU 10 -2.228 2.857 -9.342 81 HA LEU 10 HA LEU 10 -2.591 3.709 -12.038 82 HB2 LEU 10 1HB LEU 10 -0.231 3.164 -10.269 83 HB3 LEU 10 2HB LEU 10 0.044 3.294 -12.003 84 HG LEU 10 HG LEU 10 -1.025 5.513 -12.019 85 HD11 LEU 10 1HD1 LEU 10 -1.269 5.061 -9.033 86 HD12 LEU 10 2HD1 LEU 10 -2.604 5.196 -10.178 87 HD13 LEU 10 3HD1 LEU 10 -1.578 6.592 -9.847 88 HD21 LEU 10 3HD2 LEU 10 1.430 5.234 -11.540 89 HD22 LEU 10 1HD2 LEU 10 1.053 5.322 -9.819 90 HD23 LEU 10 2HD2 LEU 10 0.739 6.709 -10.863 91 H MET 11 H MET 11 -1.516 0.683 -10.544 92 HA MET 11 HA MET 11 -1.038 -0.585 -13.108 93 HB2 MET 11 1HB MET 11 -0.676 -2.627 -11.674 94 HB3 MET 11 2HB MET 11 0.371 -1.260 -11.287 95 HG2 MET 11 1HG MET 11 -1.022 -0.642 -9.406 96 HG3 MET 11 2HG MET 11 -2.229 -1.852 -9.845 97 HE1 MET 11 3HE MET 11 -1.408 -1.595 -7.179 98 HE2 MET 11 1HE MET 11 -0.610 -3.022 -6.506 99 HE3 MET 11 2HE MET 11 -2.130 -3.189 -7.383 Start of MODEL 8 1 H1 ARG 1 1H ARG 1 3.619 2.237 6.181 2 H2 ARG 1 2H ARG 1 2.844 0.744 6.412 3 H3 ARG 1 3H ARG 1 2.389 1.749 5.122 4 HA ARG 1 HA ARG 1 5.145 1.265 4.947 5 HB2 ARG 1 1HB ARG 1 3.465 -0.987 5.855 6 HB3 ARG 1 2HB ARG 1 4.349 -1.348 4.390 7 HG2 ARG 1 1HG ARG 1 6.448 -0.519 5.588 8 HG3 ARG 1 2HG ARG 1 5.481 -0.534 7.064 9 HD2 ARG 1 1HD ARG 1 5.823 -2.923 5.228 10 HD3 ARG 1 2HD ARG 1 6.768 -2.659 6.693 11 HE ARG 1 HE ARG 1 4.060 -2.497 7.397 12 HH11 ARG 1 1HH2 ARG 1 6.347 -4.770 6.146 13 HH12 ARG 1 2HH2 ARG 1 5.555 -6.153 6.828 14 HH21 ARG 1 1HH1 ARG 1 3.016 -4.303 8.296 15 HH22 ARG 1 2HH1 ARG 1 3.672 -5.886 8.050 16 HA PRO 2 HA PRO 2 3.889 1.777 0.765 17 HB2 PRO 2 1HB PRO 2 5.721 0.290 -0.635 18 HB3 PRO 2 2HB PRO 2 6.121 1.809 0.193 19 HG2 PRO 2 1HG PRO 2 6.555 -1.002 1.099 20 HG3 PRO 2 2HG PRO 2 7.640 0.399 1.210 21 HD2 PRO 2 1HD PRO 2 6.154 -0.467 3.320 22 HD3 PRO 2 2HD PRO 2 6.575 1.244 3.100 23 H LYS 3 H LYS 3 3.854 -1.476 2.006 24 HA LYS 3 HA LYS 3 2.630 -2.612 -0.361 25 HB2 LYS 3 1HB LYS 3 2.305 -4.313 1.977 26 HB3 LYS 3 2HB LYS 3 3.249 -4.601 0.520 27 HG2 LYS 3 1HG LYS 3 5.025 -3.087 1.511 28 HG3 LYS 3 2HG LYS 3 4.100 -3.131 3.006 29 HD2 LYS 3 1HD LYS 3 5.084 -5.608 1.570 30 HD3 LYS 3 2HD LYS 3 5.948 -4.843 2.902 31 HE2 LYS 3 1HE LYS 3 3.680 -5.074 4.188 32 HE3 LYS 3 2HE LYS 3 3.292 -6.262 2.945 33 HZ1 LYS 3 3HZ LYS 3 5.761 -7.008 3.624 34 HZ2 LYS 3 1HZ LYS 3 4.356 -7.645 4.328 35 HZ3 LYS 3 2HZ LYS 3 5.207 -6.400 5.111 36 HA PRO 4 HA PRO 4 -1.253 -2.808 2.505 37 HB2 PRO 4 1HB PRO 4 -1.331 -0.880 4.514 38 HB3 PRO 4 2HB PRO 4 -0.846 -2.568 4.761 39 HG2 PRO 4 1HG PRO 4 0.857 -0.153 4.362 40 HG3 PRO 4 2HG PRO 4 1.073 -1.515 5.478 41 HD2 PRO 4 1HD PRO 4 2.469 -1.357 3.199 42 HD3 PRO 4 2HD PRO 4 1.921 -2.922 3.814 43 H GLN 5 H GLN 5 0.427 0.199 1.835 44 HA GLN 5 HA GLN 5 -2.059 1.581 1.093 45 HB2 GLN 5 1HB GLN 5 0.828 2.435 1.346 46 HB3 GLN 5 2HB GLN 5 -0.363 3.453 0.538 47 HG2 GLN 5 1HG GLN 5 -0.715 2.373 3.346 48 HG3 GLN 5 2HG GLN 5 -0.046 3.963 2.989 49 HE21 GLN 5 2HE2 GLN 5 -1.841 4.458 0.670 50 HE22 GLN 5 1HE2 GLN 5 -3.386 4.738 1.327 51 H GLN 6 H GLN 6 -1.822 -0.536 -0.450 52 HA GLN 6 HA GLN 6 -0.442 0.114 -2.926 53 HB2 GLN 6 1HB GLN 6 -1.793 -1.982 -3.703 54 HB3 GLN 6 2HB GLN 6 -0.472 -2.210 -2.558 55 HG2 GLN 6 1HG GLN 6 -2.550 -3.441 -1.906 56 HG3 GLN 6 2HG GLN 6 -2.038 -2.275 -0.691 57 HE21 GLN 6 2HE2 GLN 6 -3.420 -0.451 -0.282 58 HE22 GLN 6 1HE2 GLN 6 -4.936 -0.262 -1.034 59 H PHE 7 H PHE 7 -2.667 1.691 -1.599 60 HA PHE 7 HA PHE 7 -4.927 1.520 -3.336 61 HB2 PHE 7 1HB PHE 7 -4.049 3.547 -1.284 62 HB3 PHE 7 2HB PHE 7 -5.521 3.738 -2.234 63 HD1 PHE 7 HD1 PHE 7 -7.081 1.584 -2.319 64 HD2 PHE 7 HD2 PHE 7 -4.206 2.413 0.763 65 HE1 PHE 7 HE1 PHE 7 -8.295 0.071 -0.774 66 HE2 PHE 7 HE2 PHE 7 -5.418 0.897 2.304 67 HZ PHE 7 HZ PHE 7 -7.465 -0.274 1.536 68 H PHE 8 H PHE 8 -1.862 2.562 -3.910 69 HA PHE 8 HA PHE 8 -2.404 5.004 -5.326 70 HB2 PHE 8 1HB PHE 8 -0.004 3.169 -5.514 71 HB3 PHE 8 2HB PHE 8 -0.099 4.827 -6.111 72 HD1 PHE 8 HD1 PHE 8 -0.754 6.663 -4.375 73 HD2 PHE 8 HD2 PHE 8 0.713 2.769 -3.310 74 HE1 PHE 8 HE1 PHE 8 -0.123 7.513 -2.134 75 HE2 PHE 8 HE2 PHE 8 1.336 3.614 -1.067 76 HZ PHE 8 HZ PHE 8 0.922 5.991 -0.478 77 H GLY 9 H GLY 9 -4.168 2.973 -6.142 78 HA2 GLY 9 1HA GLY 9 -3.430 1.552 -8.436 79 HA3 GLY 9 2HA GLY 9 -5.065 2.103 -8.077 80 H LEU 10 H LEU 10 -4.321 4.924 -7.998 81 HA LEU 10 HA LEU 10 -4.534 5.473 -10.825 82 HB2 LEU 10 1HB LEU 10 -4.216 7.401 -8.512 83 HB3 LEU 10 2HB LEU 10 -4.759 7.798 -10.142 84 HG LEU 10 HG LEU 10 -6.170 5.905 -8.239 85 HD11 LEU 10 1HD1 LEU 10 -6.941 8.694 -9.159 86 HD12 LEU 10 2HD1 LEU 10 -6.258 8.312 -7.578 87 HD13 LEU 10 3HD1 LEU 10 -7.839 7.676 -8.033 88 HD21 LEU 10 3HD2 LEU 10 -6.661 6.776 -11.090 89 HD22 LEU 10 1HD2 LEU 10 -8.028 6.357 -10.056 90 HD23 LEU 10 2HD2 LEU 10 -6.778 5.163 -10.385 91 H MET 11 H MET 11 -2.863 5.591 -12.130 92 HA MET 11 HA MET 11 -0.165 5.939 -11.104 93 HB2 MET 11 1HB MET 11 -1.276 5.460 -13.873 94 HB3 MET 11 2HB MET 11 0.447 5.600 -13.513 95 HG2 MET 11 1HG MET 11 0.269 3.713 -11.928 96 HG3 MET 11 2HG MET 11 -1.451 3.576 -12.291 97 HE1 MET 11 3HE MET 11 -1.531 0.974 -13.551 98 HE2 MET 11 1HE MET 11 -0.326 1.278 -12.291 99 HE3 MET 11 2HE MET 11 0.136 0.452 -13.777 Start of MODEL 9 1 H1 ARG 1 1H ARG 1 2.445 2.326 4.594 2 H2 ARG 1 2H ARG 1 3.475 2.405 5.943 3 H3 ARG 1 3H ARG 1 2.452 1.066 5.729 4 HA ARG 1 HA ARG 1 5.011 1.664 4.519 5 HB2 ARG 1 1HB ARG 1 3.510 -0.560 5.737 6 HB3 ARG 1 2HB ARG 1 4.368 -1.067 4.299 7 HG2 ARG 1 1HG ARG 1 6.426 0.155 5.372 8 HG3 ARG 1 2HG ARG 1 5.489 0.043 6.861 9 HD2 ARG 1 1HD ARG 1 6.118 -2.331 5.078 10 HD3 ARG 1 2HD ARG 1 7.072 -1.880 6.490 11 HE ARG 1 HE ARG 1 4.303 -2.148 7.157 12 HH11 ARG 1 1HH2 ARG 1 7.209 -3.880 6.437 13 HH12 ARG 1 2HH2 ARG 1 6.767 -5.284 7.349 14 HH21 ARG 1 1HH1 ARG 1 3.715 -3.988 8.362 15 HH22 ARG 1 2HH1 ARG 1 4.789 -5.344 8.439 16 HA PRO 2 HA PRO 2 3.813 1.579 0.308 17 HB2 PRO 2 1HB PRO 2 5.634 -0.113 -0.880 18 HB3 PRO 2 2HB PRO 2 6.031 1.516 -0.299 19 HG2 PRO 2 1HG PRO 2 6.484 -1.122 1.024 20 HG3 PRO 2 2HG PRO 2 7.562 0.281 0.913 21 HD2 PRO 2 1HD PRO 2 6.115 -0.253 3.142 22 HD3 PRO 2 2HD PRO 2 6.489 1.409 2.648 23 H LYS 3 H LYS 3 3.805 -1.498 1.949 24 HA LYS 3 HA LYS 3 2.515 -2.895 -0.237 25 HB2 LYS 3 1HB LYS 3 2.237 -4.328 2.265 26 HB3 LYS 3 2HB LYS 3 3.178 -4.764 0.846 27 HG2 LYS 3 1HG LYS 3 4.949 -3.138 1.667 28 HG3 LYS 3 2HG LYS 3 4.040 -3.049 3.170 29 HD2 LYS 3 1HD LYS 3 5.075 -5.624 1.953 30 HD3 LYS 3 2HD LYS 3 5.889 -4.735 3.241 31 HE2 LYS 3 1HE LYS 3 3.680 -4.916 4.542 32 HE3 LYS 3 2HE LYS 3 3.207 -6.124 3.347 33 HZ1 LYS 3 3HZ LYS 3 5.807 -6.702 4.180 34 HZ2 LYS 3 1HZ LYS 3 4.399 -7.614 4.431 35 HZ3 LYS 3 2HZ LYS 3 4.872 -6.450 5.577 36 HA PRO 4 HA PRO 4 -1.321 -2.707 2.680 37 HB2 PRO 4 1HB PRO 4 -1.313 -0.711 4.599 38 HB3 PRO 4 2HB PRO 4 -0.798 -2.381 4.910 39 HG2 PRO 4 1HG PRO 4 0.869 0.016 4.278 40 HG3 PRO 4 2HG PRO 4 1.120 -1.234 5.514 41 HD2 PRO 4 1HD PRO 4 2.463 -1.313 3.206 42 HD3 PRO 4 2HD PRO 4 1.887 -2.806 3.962 43 H GLN 5 H GLN 5 0.452 0.211 1.858 44 HA GLN 5 HA GLN 5 -2.001 1.653 1.109 45 HB2 GLN 5 1HB GLN 5 0.912 2.468 1.228 46 HB3 GLN 5 2HB GLN 5 -0.371 3.514 0.625 47 HG2 GLN 5 1HG GLN 5 -0.393 2.245 3.375 48 HG3 GLN 5 2HG GLN 5 0.195 3.874 3.054 49 HE21 GLN 5 2HE2 GLN 5 -1.851 4.474 0.991 50 HE22 GLN 5 1HE2 GLN 5 -3.323 4.654 1.828 51 H GLN 6 H GLN 6 -1.764 -0.514 -0.453 52 HA GLN 6 HA GLN 6 -0.369 0.181 -2.909 53 HB2 GLN 6 1HB GLN 6 -1.711 -1.903 -3.729 54 HB3 GLN 6 2HB GLN 6 -0.395 -2.143 -2.582 55 HG2 GLN 6 1HG GLN 6 -2.486 -3.393 -1.981 56 HG3 GLN 6 2HG GLN 6 -1.949 -2.281 -0.728 57 HE21 GLN 6 2HE2 GLN 6 -3.352 -0.561 -0.146 58 HE22 GLN 6 1HE2 GLN 6 -4.871 -0.311 -0.876 59 H PHE 7 H PHE 7 -2.621 1.694 -1.544 60 HA PHE 7 HA PHE 7 -4.816 1.602 -3.398 61 HB2 PHE 7 1HB PHE 7 -4.147 3.457 -1.118 62 HB3 PHE 7 2HB PHE 7 -5.605 3.604 -2.100 63 HD1 PHE 7 HD1 PHE 7 -6.956 1.339 -2.427 64 HD2 PHE 7 HD2 PHE 7 -4.262 2.138 0.820 65 HE1 PHE 7 HE1 PHE 7 -8.071 -0.412 -1.071 66 HE2 PHE 7 HE2 PHE 7 -5.375 0.385 2.176 67 HZ PHE 7 HZ PHE 7 -7.283 -0.888 1.231 68 H PHE 8 H PHE 8 -1.971 2.354 -4.231 69 HA PHE 8 HA PHE 8 -2.101 5.117 -5.010 70 HB2 PHE 8 1HB PHE 8 -0.280 2.838 -5.803 71 HB3 PHE 8 2HB PHE 8 -0.104 4.473 -6.434 72 HD1 PHE 8 HD1 PHE 8 0.132 6.400 -4.746 73 HD2 PHE 8 HD2 PHE 8 0.627 2.266 -3.693 74 HE1 PHE 8 HE1 PHE 8 1.368 7.069 -2.703 75 HE2 PHE 8 HE2 PHE 8 1.857 2.933 -1.646 76 HZ PHE 8 HZ PHE 8 2.232 5.335 -1.153 77 H GLY 9 H GLY 9 -3.885 2.604 -5.986 78 HA2 GLY 9 1HA GLY 9 -3.792 2.435 -8.752 79 HA3 GLY 9 2HA GLY 9 -5.259 2.249 -7.797 80 H LEU 10 H LEU 10 -4.697 5.115 -6.794 81 HA LEU 10 HA LEU 10 -6.465 6.430 -8.604 82 HB2 LEU 10 1HB LEU 10 -4.654 7.700 -6.540 83 HB3 LEU 10 2HB LEU 10 -6.142 8.370 -7.202 84 HG LEU 10 HG LEU 10 -5.994 5.798 -5.602 85 HD11 LEU 10 1HD1 LEU 10 -6.958 8.540 -4.737 86 HD12 LEU 10 2HD1 LEU 10 -5.393 7.853 -4.300 87 HD13 LEU 10 3HD1 LEU 10 -6.881 7.085 -3.742 88 HD21 LEU 10 3HD2 LEU 10 -8.243 7.455 -6.767 89 HD22 LEU 10 1HD2 LEU 10 -8.516 6.356 -5.415 90 HD23 LEU 10 2HD2 LEU 10 -7.945 5.727 -6.959 91 H MET 11 H MET 11 -2.978 6.597 -8.016 92 HA MET 11 HA MET 11 -2.579 8.571 -10.113 93 HB2 MET 11 1HB MET 11 -0.685 7.064 -8.302 94 HB3 MET 11 2HB MET 11 -0.153 8.222 -9.523 95 HG2 MET 11 1HG MET 11 -1.597 9.955 -8.454 96 HG3 MET 11 2HG MET 11 -2.007 8.792 -7.194 97 HE1 MET 11 3HE MET 11 0.296 11.071 -5.179 98 HE2 MET 11 1HE MET 11 -1.241 10.199 -5.274 99 HE3 MET 11 2HE MET 11 -0.905 11.518 -6.390 Start of MODEL 10 1 H1 ARG 1 1H ARG 1 2.147 1.359 5.275 2 H2 ARG 1 2H ARG 1 3.277 2.617 5.434 3 H3 ARG 1 3H ARG 1 3.217 1.374 6.589 4 HA ARG 1 HA ARG 1 5.072 1.270 4.893 5 HB2 ARG 1 1HB ARG 1 3.217 -0.830 5.867 6 HB3 ARG 1 2HB ARG 1 4.190 -1.322 4.496 7 HG2 ARG 1 1HG ARG 1 6.236 -0.559 5.735 8 HG3 ARG 1 2HG ARG 1 5.207 -0.272 7.139 9 HD2 ARG 1 1HD ARG 1 5.196 -2.956 5.744 10 HD3 ARG 1 2HD ARG 1 6.424 -2.563 6.947 11 HE ARG 1 HE ARG 1 3.661 -3.160 7.471 12 HH11 ARG 1 1HH2 ARG 1 6.432 -1.358 8.480 13 HH12 ARG 1 2HH2 ARG 1 5.959 -1.286 10.144 14 HH21 ARG 1 1HH1 ARG 1 3.022 -3.068 9.659 15 HH22 ARG 1 2HH1 ARG 1 4.026 -2.255 10.811 16 HA PRO 2 HA PRO 2 3.963 1.588 0.656 17 HB2 PRO 2 1HB PRO 2 5.743 -0.099 -0.579 18 HB3 PRO 2 2HB PRO 2 6.211 1.447 0.157 19 HG2 PRO 2 1HG PRO 2 6.415 -1.313 1.283 20 HG3 PRO 2 2HG PRO 2 7.608 0.001 1.305 21 HD2 PRO 2 1HD PRO 2 6.052 -0.543 3.451 22 HD3 PRO 2 2HD PRO 2 6.548 1.116 3.060 23 H LYS 3 H LYS 3 3.762 -1.592 2.087 24 HA LYS 3 HA LYS 3 2.505 -2.792 -0.224 25 HB2 LYS 3 1HB LYS 3 2.070 -4.355 2.184 26 HB3 LYS 3 2HB LYS 3 3.029 -4.750 0.765 27 HG2 LYS 3 1HG LYS 3 4.855 -3.282 1.710 28 HG3 LYS 3 2HG LYS 3 3.900 -3.177 3.183 29 HD2 LYS 3 1HD LYS 3 4.114 -5.484 3.645 30 HD3 LYS 3 2HD LYS 3 4.622 -5.859 1.999 31 HE2 LYS 3 1HE LYS 3 6.696 -4.439 2.450 32 HE3 LYS 3 2HE LYS 3 6.214 -4.439 4.146 33 HZ1 LYS 3 3HZ LYS 3 7.798 -6.262 3.248 34 HZ2 LYS 3 1HZ LYS 3 6.370 -6.981 2.680 35 HZ3 LYS 3 2HZ LYS 3 6.566 -6.682 4.340 36 HA PRO 4 HA PRO 4 -1.427 -2.653 2.569 37 HB2 PRO 4 1HB PRO 4 -1.434 -0.658 4.512 38 HB3 PRO 4 2HB PRO 4 -1.050 -2.360 4.824 39 HG2 PRO 4 1HG PRO 4 0.793 -0.056 4.390 40 HG3 PRO 4 2HG PRO 4 0.914 -1.399 5.545 41 HD2 PRO 4 1HD PRO 4 2.355 -1.373 3.281 42 HD3 PRO 4 2HD PRO 4 1.722 -2.886 3.942 43 H GLN 5 H GLN 5 0.440 0.184 1.772 44 HA GLN 5 HA GLN 5 -1.939 1.731 0.998 45 HB2 GLN 5 1HB GLN 5 1.007 2.383 1.182 46 HB3 GLN 5 2HB GLN 5 -0.160 3.477 0.439 47 HG2 GLN 5 1HG GLN 5 -0.455 2.373 3.243 48 HG3 GLN 5 2HG GLN 5 0.295 3.927 2.887 49 HE21 GLN 5 2HE2 GLN 5 -1.470 4.743 0.737 50 HE22 GLN 5 1HE2 GLN 5 -3.005 5.027 1.418 51 H GLN 6 H GLN 6 -1.811 -0.476 -0.497 52 HA GLN 6 HA GLN 6 -0.388 0.062 -2.979 53 HB2 GLN 6 1HB GLN 6 -1.852 -1.984 -3.708 54 HB3 GLN 6 2HB GLN 6 -0.527 -2.245 -2.573 55 HG2 GLN 6 1HG GLN 6 -2.672 -3.360 -1.892 56 HG3 GLN 6 2HG GLN 6 -2.046 -2.235 -0.692 57 HE21 GLN 6 2HE2 GLN 6 -3.346 -0.419 -0.146 58 HE22 GLN 6 1HE2 GLN 6 -4.853 -0.097 -0.869 59 H PHE 7 H PHE 7 -2.615 1.666 -1.611 60 HA PHE 7 HA PHE 7 -4.810 1.658 -3.445 61 HB2 PHE 7 1HB PHE 7 -3.972 3.465 -1.186 62 HB3 PHE 7 2HB PHE 7 -5.362 3.841 -2.204 63 HD1 PHE 7 HD1 PHE 7 -7.132 1.963 -2.518 64 HD2 PHE 7 HD2 PHE 7 -4.230 2.002 0.649 65 HE1 PHE 7 HE1 PHE 7 -8.528 0.378 -1.218 66 HE2 PHE 7 HE2 PHE 7 -5.623 0.415 1.947 67 HZ PHE 7 HZ PHE 7 -7.773 -0.399 1.014 68 H PHE 8 H PHE 8 -2.010 2.138 -4.453 69 HA PHE 8 HA PHE 8 -1.927 4.882 -5.317 70 HB2 PHE 8 1HB PHE 8 -0.381 2.433 -6.200 71 HB3 PHE 8 2HB PHE 8 -0.076 4.058 -6.808 72 HD1 PHE 8 HD2 PHE 8 0.296 5.921 -4.997 73 HD2 PHE 8 HD1 PHE 8 0.721 1.712 -4.250 74 HE1 PHE 8 HE2 PHE 8 1.696 6.413 -3.012 75 HE2 PHE 8 HE1 PHE 8 2.122 2.206 -2.265 76 HZ PHE 8 HZ PHE 8 2.609 4.556 -1.646 77 H GLY 9 H GLY 9 -4.221 2.925 -5.974 78 HA2 GLY 9 1HA GLY 9 -4.307 2.405 -8.725 79 HA3 GLY 9 2HA GLY 9 -5.714 2.604 -7.684 80 H LEU 10 H LEU 10 -4.745 5.389 -6.974 81 HA LEU 10 HA LEU 10 -6.214 6.743 -9.015 82 HB2 LEU 10 1HB LEU 10 -5.925 8.716 -7.723 83 HB3 LEU 10 2HB LEU 10 -6.109 7.404 -6.566 84 HG LEU 10 HG LEU 10 -3.464 8.639 -7.432 85 HD11 LEU 10 1HD1 LEU 10 -3.402 9.606 -5.232 86 HD12 LEU 10 2HD1 LEU 10 -4.859 8.736 -4.750 87 HD13 LEU 10 3HD1 LEU 10 -4.958 10.026 -5.947 88 HD21 LEU 10 3HD2 LEU 10 -2.667 7.245 -5.418 89 HD22 LEU 10 1HD2 LEU 10 -3.028 6.354 -6.894 90 HD23 LEU 10 2HD2 LEU 10 -4.188 6.368 -5.567 91 H MET 11 H MET 11 -2.898 5.925 -8.630 92 HA MET 11 HA MET 11 -1.842 8.063 -10.238 93 HB2 MET 11 1HB MET 11 -0.465 6.866 -8.564 94 HB3 MET 11 2HB MET 11 -0.592 5.397 -9.534 95 HG2 MET 11 1HG MET 11 0.524 6.477 -11.407 96 HG3 MET 11 2HG MET 11 0.544 8.017 -10.549 97 HE1 MET 11 3HE MET 11 2.574 4.924 -11.416 98 HE2 MET 11 1HE MET 11 1.358 4.318 -10.285 99 HE3 MET 11 2HE MET 11 3.065 4.279 -9.852 Start of MODEL 11 1 H1 ARG 1 1H ARG 1 2.669 0.385 6.688 2 H2 ARG 1 2H ARG 1 2.291 1.751 5.751 3 H3 ARG 1 3H ARG 1 3.494 1.843 6.947 4 HA ARG 1 HA ARG 1 4.982 1.405 5.392 5 HB2 ARG 1 1HB ARG 1 3.565 -1.139 5.941 6 HB3 ARG 1 2HB ARG 1 4.456 -1.156 4.425 7 HG2 ARG 1 1HG ARG 1 6.476 -0.325 5.713 8 HG3 ARG 1 2HG ARG 1 5.552 -0.592 7.190 9 HD2 ARG 1 1HD ARG 1 5.252 -2.962 6.573 10 HD3 ARG 1 2HD ARG 1 6.172 -2.695 5.096 11 HE ARG 1 HE ARG 1 7.243 -2.972 7.774 12 HH11 ARG 1 1HH2 ARG 1 7.699 -1.761 4.564 13 HH12 ARG 1 2HH2 ARG 1 9.426 -1.706 4.683 14 HH21 ARG 1 1HH1 ARG 1 9.508 -2.906 7.935 15 HH22 ARG 1 2HH1 ARG 1 10.450 -2.354 6.591 16 HA PRO 2 HA PRO 2 3.412 2.379 1.395 17 HB2 PRO 2 1HB PRO 2 5.362 1.428 -0.276 18 HB3 PRO 2 2HB PRO 2 5.582 2.841 0.775 19 HG2 PRO 2 1HG PRO 2 6.457 0.018 1.206 20 HG3 PRO 2 2HG PRO 2 7.345 1.529 1.488 21 HD2 PRO 2 1HD PRO 2 6.129 0.167 3.504 22 HD3 PRO 2 2HD PRO 2 6.280 1.936 3.516 23 H LYS 3 H LYS 3 3.930 -1.012 2.114 24 HA LYS 3 HA LYS 3 2.794 -1.910 -0.400 25 HB2 LYS 3 1HB LYS 3 2.902 -4.024 1.606 26 HB3 LYS 3 2HB LYS 3 3.752 -3.893 0.076 27 HG2 LYS 3 1HG LYS 3 5.326 -2.254 1.237 28 HG3 LYS 3 2HG LYS 3 4.591 -2.768 2.747 29 HD2 LYS 3 1HD LYS 3 5.821 -4.698 0.762 30 HD3 LYS 3 2HD LYS 3 6.706 -4.008 2.121 31 HE2 LYS 3 1HE LYS 3 4.880 -4.914 3.636 32 HE3 LYS 3 2HE LYS 3 4.263 -5.792 2.237 33 HZ1 LYS 3 3HZ LYS 3 5.790 -7.337 2.552 34 HZ2 LYS 3 1HZ LYS 3 6.346 -6.525 3.931 35 HZ3 LYS 3 2HZ LYS 3 7.035 -6.190 2.416 36 HA PRO 4 HA PRO 4 -0.843 -3.256 2.589 37 HB2 PRO 4 1HB PRO 4 -0.764 -0.817 4.327 38 HB3 PRO 4 2HB PRO 4 -1.206 -2.482 4.749 39 HG2 PRO 4 1HG PRO 4 1.159 -1.364 5.432 40 HG3 PRO 4 2HG PRO 4 0.961 -3.098 5.124 41 HD2 PRO 4 1HD PRO 4 2.317 -1.063 3.455 42 HD3 PRO 4 2HD PRO 4 2.514 -2.812 3.482 43 H GLN 5 H GLN 5 -0.017 0.161 2.074 44 HA GLN 5 HA GLN 5 -2.702 0.732 1.011 45 HB2 GLN 5 1HB GLN 5 -1.628 3.063 0.709 46 HB3 GLN 5 2HB GLN 5 -1.929 2.512 2.358 47 HG2 GLN 5 1HG GLN 5 0.345 1.961 2.707 48 HG3 GLN 5 2HG GLN 5 0.718 2.040 0.984 49 HE21 GLN 5 2HE2 GLN 5 -0.149 4.426 0.095 50 HE22 GLN 5 1HE2 GLN 5 0.474 5.718 1.016 51 H GLN 6 H GLN 6 -2.137 -0.949 -0.650 52 HA GLN 6 HA GLN 6 -0.321 -0.088 -2.746 53 HB2 GLN 6 1HB GLN 6 -1.473 -2.089 -3.960 54 HB3 GLN 6 2HB GLN 6 -0.415 -2.430 -2.592 55 HG2 GLN 6 1HG GLN 6 -2.579 -3.686 -2.501 56 HG3 GLN 6 2HG GLN 6 -2.323 -2.653 -1.101 57 HE21 GLN 6 2HE2 GLN 6 -3.795 -0.895 -0.772 58 HE22 GLN 6 1HE2 GLN 6 -5.134 -0.615 -1.787 59 H PHE 7 H PHE 7 -2.500 1.638 -1.900 60 HA PHE 7 HA PHE 7 -4.531 1.592 -3.910 61 HB2 PHE 7 1HB PHE 7 -3.751 3.939 -2.182 62 HB3 PHE 7 2HB PHE 7 -5.308 3.643 -2.949 63 HD1 PHE 7 HD2 PHE 7 -6.151 1.033 -2.353 64 HD2 PHE 7 HD1 PHE 7 -3.805 3.643 0.130 65 HE1 PHE 7 HE2 PHE 7 -6.908 -0.197 -0.340 66 HE2 PHE 7 HE1 PHE 7 -4.559 2.411 2.139 67 HZ PHE 7 HZ PHE 7 -6.112 0.491 1.909 68 H PHE 8 H PHE 8 -2.023 1.459 -5.124 69 HA PHE 8 HA PHE 8 -1.136 4.059 -5.948 70 HB2 PHE 8 1HB PHE 8 -0.555 1.311 -7.075 71 HB3 PHE 8 2HB PHE 8 0.253 2.796 -7.577 72 HD1 PHE 8 HD2 PHE 8 1.216 4.270 -5.576 73 HD2 PHE 8 HD1 PHE 8 0.426 0.050 -5.359 74 HE1 PHE 8 HE2 PHE 8 2.790 4.068 -3.668 75 HE2 PHE 8 HE1 PHE 8 1.998 -0.146 -3.455 76 HZ PHE 8 HZ PHE 8 3.182 1.860 -2.610 77 H GLY 9 H GLY 9 -4.004 3.003 -6.464 78 HA2 GLY 9 1HA GLY 9 -4.434 2.706 -9.219 79 HA3 GLY 9 2HA GLY 9 -5.619 3.329 -8.075 80 H LEU 10 H LEU 10 -2.983 5.259 -7.754 81 HA LEU 10 HA LEU 10 -4.200 7.510 -8.995 82 HB2 LEU 10 1HB LEU 10 -1.525 6.971 -7.717 83 HB3 LEU 10 2HB LEU 10 -1.843 8.514 -8.503 84 HG LEU 10 HG LEU 10 -2.307 8.457 -6.014 85 HD11 LEU 10 1HD1 LEU 10 -4.066 9.956 -6.187 86 HD12 LEU 10 2HD1 LEU 10 -4.926 8.997 -7.386 87 HD13 LEU 10 3HD1 LEU 10 -3.518 9.946 -7.860 88 HD21 LEU 10 3HD2 LEU 10 -4.737 6.833 -6.799 89 HD22 LEU 10 1HD2 LEU 10 -4.185 7.241 -5.174 90 HD23 LEU 10 2HD2 LEU 10 -3.269 6.097 -6.154 91 H MET 11 H MET 11 -1.535 5.364 -9.849 92 HA MET 11 HA MET 11 -0.858 6.811 -12.251 93 HB2 MET 11 1HB MET 11 -0.025 4.132 -11.134 94 HB3 MET 11 2HB MET 11 0.598 4.784 -12.652 95 HG2 MET 11 1HG MET 11 1.414 6.785 -11.457 96 HG3 MET 11 2HG MET 11 0.787 6.135 -9.942 97 HE1 MET 11 3HE MET 11 4.585 5.891 -9.498 98 HE2 MET 11 1HE MET 11 3.108 5.915 -8.523 99 HE3 MET 11 2HE MET 11 3.333 7.090 -9.816 Start of MODEL 12 1 H1 ARG 1 1H ARG 1 1.314 1.005 5.318 2 H2 ARG 1 2H ARG 1 2.060 0.850 6.835 3 H3 ARG 1 3H ARG 1 1.604 -0.536 5.965 4 HA ARG 1 HA ARG 1 3.915 1.183 5.669 5 HB2 ARG 1 1HB ARG 1 3.207 -1.641 5.888 6 HB3 ARG 1 2HB ARG 1 4.262 -1.402 4.507 7 HG2 ARG 1 1HG ARG 1 5.765 -0.053 6.160 8 HG3 ARG 1 2HG ARG 1 4.825 -0.857 7.418 9 HD2 ARG 1 1HD ARG 1 5.354 -3.047 6.188 10 HD3 ARG 1 2HD ARG 1 6.545 -2.121 5.278 11 HE ARG 1 HE ARG 1 6.777 -1.879 8.166 12 HH11 ARG 1 1HH2 ARG 1 7.658 -3.579 5.287 13 HH12 ARG 1 2HH2 ARG 1 9.111 -4.244 5.955 14 HH21 ARG 1 1HH1 ARG 1 8.681 -2.748 9.054 15 HH22 ARG 1 2HH1 ARG 1 9.690 -3.772 8.090 16 HA PRO 2 HA PRO 2 3.607 2.079 1.329 17 HB2 PRO 2 1HB PRO 2 5.913 0.303 0.636 18 HB3 PRO 2 2HB PRO 2 5.698 2.041 0.342 19 HG2 PRO 2 1HG PRO 2 7.349 1.169 2.233 20 HG3 PRO 2 2HG PRO 2 6.355 2.618 2.482 21 HD2 PRO 2 1HD PRO 2 5.942 -0.158 3.560 22 HD3 PRO 2 2HD PRO 2 5.691 1.412 4.352 23 H LYS 3 H LYS 3 3.848 -1.335 2.135 24 HA LYS 3 HA LYS 3 2.925 -2.219 -0.458 25 HB2 LYS 3 1HB LYS 3 2.673 -4.310 1.531 26 HB3 LYS 3 2HB LYS 3 3.777 -4.212 0.166 27 HG2 LYS 3 1HG LYS 3 5.210 -2.669 1.604 28 HG3 LYS 3 2HG LYS 3 4.186 -3.147 2.958 29 HD2 LYS 3 1HD LYS 3 4.737 -5.523 2.513 30 HD3 LYS 3 2HD LYS 3 5.805 -5.012 1.203 31 HE2 LYS 3 1HE LYS 3 7.022 -3.579 2.913 32 HE3 LYS 3 2HE LYS 3 6.090 -4.415 4.153 33 HZ1 LYS 3 3HZ LYS 3 8.166 -5.469 2.364 34 HZ2 LYS 3 1HZ LYS 3 6.952 -6.515 2.920 35 HZ3 LYS 3 2HZ LYS 3 7.954 -5.713 4.032 36 HA PRO 4 HA PRO 4 -1.083 -3.379 2.001 37 HB2 PRO 4 1HB PRO 4 -1.536 -1.773 4.249 38 HB3 PRO 4 2HB PRO 4 -0.908 -3.431 4.295 39 HG2 PRO 4 1HG PRO 4 0.573 -0.846 4.406 40 HG3 PRO 4 2HG PRO 4 0.841 -2.340 5.326 41 HD2 PRO 4 1HD PRO 4 2.396 -1.721 3.248 42 HD3 PRO 4 2HD PRO 4 1.927 -3.401 3.540 43 H GLN 5 H GLN 5 0.184 -0.082 1.968 44 HA GLN 5 HA GLN 5 -2.426 1.007 1.163 45 HB2 GLN 5 1HB GLN 5 -1.479 3.170 1.468 46 HB3 GLN 5 2HB GLN 5 -0.958 2.198 2.834 47 HG2 GLN 5 1HG GLN 5 1.195 2.744 2.349 48 HG3 GLN 5 2HG GLN 5 1.064 1.829 0.857 49 HE21 GLN 5 2HE2 GLN 5 -1.019 3.811 -0.206 50 HE22 GLN 5 1HE2 GLN 5 -0.107 5.179 -0.648 51 H GLN 6 H GLN 6 -1.817 -0.697 -0.662 52 HA GLN 6 HA GLN 6 -0.250 0.474 -2.810 53 HB2 GLN 6 1HB GLN 6 -1.284 -1.577 -4.055 54 HB3 GLN 6 2HB GLN 6 -0.080 -1.869 -2.799 55 HG2 GLN 6 1HG GLN 6 -2.102 -3.351 -2.627 56 HG3 GLN 6 2HG GLN 6 -1.801 -2.397 -1.180 57 HE21 GLN 6 2HE2 GLN 6 -3.406 -0.865 -0.551 58 HE22 GLN 6 1HE2 GLN 6 -4.855 -0.634 -1.415 59 H PHE 7 H PHE 7 -2.473 1.972 -1.763 60 HA PHE 7 HA PHE 7 -4.694 1.730 -3.540 61 HB2 PHE 7 1HB PHE 7 -3.901 4.055 -1.776 62 HB3 PHE 7 2HB PHE 7 -5.478 3.809 -2.522 63 HD1 PHE 7 HD1 PHE 7 -6.463 1.309 -2.083 64 HD2 PHE 7 HD2 PHE 7 -3.713 3.412 0.466 65 HE1 PHE 7 HE1 PHE 7 -7.161 -0.096 -0.166 66 HE2 PHE 7 HE2 PHE 7 -4.414 2.007 2.379 67 HZ PHE 7 HZ PHE 7 -6.140 0.253 2.067 68 H PHE 8 H PHE 8 -2.612 1.751 -5.213 69 HA PHE 8 HA PHE 8 -1.934 4.407 -6.114 70 HB2 PHE 8 1HB PHE 8 -1.436 1.642 -7.224 71 HB3 PHE 8 2HB PHE 8 -0.941 3.106 -8.071 72 HD1 PHE 8 HD2 PHE 8 0.680 4.684 -7.012 73 HD2 PHE 8 HD1 PHE 8 -0.259 0.869 -5.271 74 HE1 PHE 8 HE2 PHE 8 2.704 4.836 -5.586 75 HE2 PHE 8 HE1 PHE 8 1.765 1.022 -3.845 76 HZ PHE 8 HZ PHE 8 3.245 3.005 -4.003 77 H GLY 9 H GLY 9 -4.798 3.137 -6.108 78 HA2 GLY 9 1HA GLY 9 -5.810 2.839 -8.657 79 HA3 GLY 9 2HA GLY 9 -6.711 3.573 -7.331 80 H LEU 10 H LEU 10 -4.458 5.645 -7.209 81 HA LEU 10 HA LEU 10 -5.746 7.658 -8.770 82 HB2 LEU 10 1HB LEU 10 -2.975 7.745 -7.558 83 HB3 LEU 10 2HB LEU 10 -4.004 9.117 -7.964 84 HG LEU 10 HG LEU 10 -4.707 6.999 -5.911 85 HD11 LEU 10 1HD1 LEU 10 -2.786 8.287 -5.155 86 HD12 LEU 10 2HD1 LEU 10 -4.214 8.818 -4.267 87 HD13 LEU 10 3HD1 LEU 10 -3.584 9.797 -5.592 88 HD21 LEU 10 3HD2 LEU 10 -6.727 7.980 -6.688 89 HD22 LEU 10 1HD2 LEU 10 -5.995 9.577 -6.832 90 HD23 LEU 10 2HD2 LEU 10 -6.333 8.901 -5.239 91 H MET 11 H MET 11 -2.800 5.756 -9.115 92 HA MET 11 HA MET 11 -2.031 7.054 -11.594 93 HB2 MET 11 1HB MET 11 -0.922 4.727 -10.021 94 HB3 MET 11 2HB MET 11 -0.234 5.274 -11.551 95 HG2 MET 11 1HG MET 11 0.138 7.507 -10.607 96 HG3 MET 11 2HG MET 11 -0.602 7.006 -9.087 97 HE1 MET 11 3HE MET 11 3.109 7.467 -8.242 98 HE2 MET 11 1HE MET 11 1.587 7.310 -7.356 99 HE3 MET 11 2HE MET 11 1.679 8.345 -8.780 Start of MODEL 13 1 H1 ARG 1 1H ARG 1 1.810 1.698 4.583 2 H2 ARG 1 2H ARG 1 2.668 2.041 6.009 3 H3 ARG 1 3H ARG 1 2.014 0.494 5.760 4 HA ARG 1 HA ARG 1 4.487 1.608 4.865 5 HB2 ARG 1 1HB ARG 1 3.299 -0.904 5.771 6 HB3 ARG 1 2HB ARG 1 4.307 -1.195 4.365 7 HG2 ARG 1 1HG ARG 1 6.109 0.199 5.624 8 HG3 ARG 1 2HG ARG 1 5.106 -0.076 7.048 9 HD2 ARG 1 1HD ARG 1 5.177 -2.543 6.498 10 HD3 ARG 1 2HD ARG 1 6.369 -2.165 5.258 11 HE ARG 1 HE ARG 1 7.307 -1.026 7.622 12 HH11 ARG 1 1HH2 ARG 1 6.465 -4.154 6.400 13 HH12 ARG 1 2HH2 ARG 1 7.609 -4.998 7.388 14 HH21 ARG 1 1HH1 ARG 1 8.808 -2.130 8.922 15 HH22 ARG 1 2HH1 ARG 1 8.935 -3.854 8.814 16 HA PRO 2 HA PRO 2 4.074 1.497 0.447 17 HB2 PRO 2 1HB PRO 2 5.958 -0.815 0.179 18 HB3 PRO 2 2HB PRO 2 6.050 0.806 -0.544 19 HG2 PRO 2 1HG PRO 2 7.634 0.130 1.472 20 HG3 PRO 2 2HG PRO 2 6.923 1.754 1.379 21 HD2 PRO 2 1HD PRO 2 6.097 -0.568 3.100 22 HD3 PRO 2 2HD PRO 2 6.190 1.158 3.504 23 H LYS 3 H LYS 3 3.761 -1.631 2.039 24 HA LYS 3 HA LYS 3 2.475 -2.866 -0.236 25 HB2 LYS 3 1HB LYS 3 2.040 -4.398 2.179 26 HB3 LYS 3 2HB LYS 3 3.028 -4.798 0.780 27 HG2 LYS 3 1HG LYS 3 4.830 -3.309 1.748 28 HG3 LYS 3 2HG LYS 3 3.856 -3.217 3.215 29 HD2 LYS 3 1HD LYS 3 3.917 -5.669 3.420 30 HD3 LYS 3 2HD LYS 3 4.874 -5.771 1.943 31 HE2 LYS 3 1HE LYS 3 6.687 -4.518 2.974 32 HE3 LYS 3 2HE LYS 3 5.721 -4.258 4.428 33 HZ1 LYS 3 3HZ LYS 3 6.168 -7.005 3.500 34 HZ2 LYS 3 1HZ LYS 3 5.940 -6.422 5.078 35 HZ3 LYS 3 2HZ LYS 3 7.434 -6.201 4.299 36 HA PRO 4 HA PRO 4 -1.459 -2.674 2.543 37 HB2 PRO 4 1HB PRO 4 -1.456 -0.710 4.511 38 HB3 PRO 4 2HB PRO 4 -1.066 -2.417 4.802 39 HG2 PRO 4 1HG PRO 4 0.776 -0.112 4.353 40 HG3 PRO 4 2HG PRO 4 0.890 -1.432 5.535 41 HD2 PRO 4 1HD PRO 4 2.345 -1.470 3.291 42 HD3 PRO 4 2HD PRO 4 1.660 -2.965 3.944 43 H GLN 5 H GLN 5 0.443 0.179 1.825 44 HA GLN 5 HA GLN 5 -1.923 1.742 1.049 45 HB2 GLN 5 1HB GLN 5 1.026 2.390 1.233 46 HB3 GLN 5 2HB GLN 5 -0.154 3.497 0.531 47 HG2 GLN 5 1HG GLN 5 -0.411 2.329 3.313 48 HG3 GLN 5 2HG GLN 5 0.329 3.895 2.980 49 HE21 GLN 5 2HE2 GLN 5 -1.502 4.664 0.824 50 HE22 GLN 5 1HE2 GLN 5 -3.013 4.965 1.549 51 H GLN 6 H GLN 6 -1.777 -0.449 -0.479 52 HA GLN 6 HA GLN 6 -0.356 0.141 -2.947 53 HB2 GLN 6 1HB GLN 6 -1.792 -1.900 -3.725 54 HB3 GLN 6 2HB GLN 6 -0.484 -2.176 -2.575 55 HG2 GLN 6 1HG GLN 6 -2.618 -3.319 -1.937 56 HG3 GLN 6 2HG GLN 6 -2.046 -2.191 -0.715 57 HE21 GLN 6 2HE2 GLN 6 -3.345 -0.329 -0.262 58 HE22 GLN 6 1HE2 GLN 6 -4.863 -0.068 -0.990 59 H PHE 7 H PHE 7 -2.606 1.708 -1.564 60 HA PHE 7 HA PHE 7 -4.788 1.690 -3.403 61 HB2 PHE 7 1HB PHE 7 -4.002 3.607 -1.214 62 HB3 PHE 7 2HB PHE 7 -5.484 3.755 -2.158 63 HD1 PHE 7 HD2 PHE 7 -6.872 1.465 -2.363 64 HD2 PHE 7 HD1 PHE 7 -4.133 2.426 0.803 65 HE1 PHE 7 HE2 PHE 7 -7.983 -0.196 -0.894 66 HE2 PHE 7 HE1 PHE 7 -5.243 0.764 2.269 67 HZ PHE 7 HZ PHE 7 -7.169 -0.547 1.422 68 H PHE 8 H PHE 8 -1.962 2.275 -4.371 69 HA PHE 8 HA PHE 8 -1.988 5.027 -5.200 70 HB2 PHE 8 1HB PHE 8 -0.332 2.677 -6.148 71 HB3 PHE 8 2HB PHE 8 -0.084 4.348 -6.657 72 HD1 PHE 8 HD2 PHE 8 0.175 6.114 -4.728 73 HD2 PHE 8 HD1 PHE 8 0.786 1.889 -4.238 74 HE1 PHE 8 HE2 PHE 8 1.537 6.544 -2.701 75 HE2 PHE 8 HE1 PHE 8 2.147 2.320 -2.212 76 HZ PHE 8 HZ PHE 8 2.526 4.648 -1.445 77 H GLY 9 H GLY 9 -4.347 3.374 -5.897 78 HA2 GLY 9 1HA GLY 9 -4.490 2.544 -8.525 79 HA3 GLY 9 2HA GLY 9 -5.828 3.312 -7.672 80 H LEU 10 H LEU 10 -4.276 5.790 -7.249 81 HA LEU 10 HA LEU 10 -4.885 7.053 -9.787 82 HB2 LEU 10 1HB LEU 10 -5.598 8.225 -7.829 83 HB3 LEU 10 2HB LEU 10 -4.017 8.064 -7.073 84 HG LEU 10 HG LEU 10 -3.025 9.552 -8.711 85 HD11 LEU 10 1HD1 LEU 10 -5.758 9.375 -9.992 86 HD12 LEU 10 2HD1 LEU 10 -4.187 9.073 -10.730 87 HD13 LEU 10 3HD1 LEU 10 -4.669 10.719 -10.331 88 HD21 LEU 10 3HD2 LEU 10 -4.340 10.452 -6.705 89 HD22 LEU 10 1HD2 LEU 10 -5.633 10.818 -7.848 90 HD23 LEU 10 2HD2 LEU 10 -4.056 11.590 -8.021 91 H MET 11 H MET 11 -3.427 7.233 -11.347 92 HA MET 11 HA MET 11 -0.615 6.716 -10.850 93 HB2 MET 11 1HB MET 11 -2.163 7.380 -13.363 94 HB3 MET 11 2HB MET 11 -0.427 7.065 -13.330 95 HG2 MET 11 1HG MET 11 -0.841 4.836 -12.365 96 HG3 MET 11 2HG MET 11 -2.577 5.148 -12.381 97 HE1 MET 11 3HE MET 11 -0.830 2.726 -13.769 98 HE2 MET 11 1HE MET 11 -1.877 2.472 -15.174 99 HE3 MET 11 2HE MET 11 -2.583 2.789 -13.591 Start of MODEL 14 1 H1 ARG 1 1H ARG 1 3.659 2.452 5.892 2 H2 ARG 1 2H ARG 1 2.742 1.040 6.128 3 H3 ARG 1 3H ARG 1 2.433 2.045 4.792 4 HA ARG 1 HA ARG 1 5.119 1.379 4.667 5 HB2 ARG 1 1HB ARG 1 3.380 -0.743 5.781 6 HB3 ARG 1 2HB ARG 1 4.284 -1.254 4.372 7 HG2 ARG 1 1HG ARG 1 6.375 -0.360 5.504 8 HG3 ARG 1 2HG ARG 1 5.394 -0.159 6.957 9 HD2 ARG 1 1HD ARG 1 5.516 -2.801 5.489 10 HD3 ARG 1 2HD ARG 1 6.707 -2.368 6.714 11 HE ARG 1 HE ARG 1 4.008 -3.193 7.190 12 HH11 ARG 1 1HH2 ARG 1 6.564 -1.136 8.294 13 HH12 ARG 1 2HH2 ARG 1 6.018 -1.111 9.937 14 HH21 ARG 1 1HH1 ARG 1 3.294 -3.172 9.342 15 HH22 ARG 1 2HH1 ARG 1 4.166 -2.262 10.532 16 HA PRO 2 HA PRO 2 3.863 1.538 0.465 17 HB2 PRO 2 1HB PRO 2 5.620 -0.165 -0.785 18 HB3 PRO 2 2HB PRO 2 6.083 1.420 -0.131 19 HG2 PRO 2 1HG PRO 2 6.421 -1.290 1.077 20 HG3 PRO 2 2HG PRO 2 7.560 0.070 1.022 21 HD2 PRO 2 1HD PRO 2 6.087 -0.488 3.231 22 HD3 PRO 2 2HD PRO 2 6.537 1.174 2.803 23 H LYS 3 H LYS 3 3.744 -1.596 2.001 24 HA LYS 3 HA LYS 3 2.414 -2.868 -0.236 25 HB2 LYS 3 1HB LYS 3 2.097 -4.375 2.226 26 HB3 LYS 3 2HB LYS 3 2.995 -4.797 0.773 27 HG2 LYS 3 1HG LYS 3 4.853 -3.293 1.604 28 HG3 LYS 3 2HG LYS 3 3.961 -3.162 3.118 29 HD2 LYS 3 1HD LYS 3 4.210 -5.468 3.605 30 HD3 LYS 3 2HD LYS 3 4.667 -5.856 1.947 31 HE2 LYS 3 1HE LYS 3 6.803 -4.825 2.185 32 HE3 LYS 3 2HE LYS 3 6.337 -4.041 3.692 33 HZ1 LYS 3 3HZ LYS 3 7.603 -6.450 3.441 34 HZ2 LYS 3 1HZ LYS 3 6.002 -6.871 3.809 35 HZ3 LYS 3 2HZ LYS 3 6.869 -5.843 4.848 36 HA PRO 4 HA PRO 4 -1.403 -2.676 2.702 37 HB2 PRO 4 1HB PRO 4 -1.345 -0.661 4.618 38 HB3 PRO 4 2HB PRO 4 -0.920 -2.354 4.934 39 HG2 PRO 4 1HG PRO 4 0.868 -0.032 4.372 40 HG3 PRO 4 2HG PRO 4 1.055 -1.339 5.560 41 HD2 PRO 4 1HD PRO 4 2.400 -1.364 3.238 42 HD3 PRO 4 2HD PRO 4 1.807 -2.868 3.958 43 H GLN 5 H GLN 5 0.433 0.173 1.834 44 HA GLN 5 HA GLN 5 -1.989 1.667 1.066 45 HB2 GLN 5 1HB GLN 5 0.937 2.428 1.220 46 HB3 GLN 5 2HB GLN 5 -0.307 3.485 0.555 47 HG2 GLN 5 1HG GLN 5 -0.443 2.294 3.337 48 HG3 GLN 5 2HG GLN 5 0.209 3.897 2.991 49 HE21 GLN 5 2HE2 GLN 5 -1.686 4.639 0.919 50 HE22 GLN 5 1HE2 GLN 5 -3.205 4.828 1.663 51 H GLN 6 H GLN 6 -1.842 -0.485 -0.453 52 HA GLN 6 HA GLN 6 -0.378 0.069 -2.906 53 HB2 GLN 6 1HB GLN 6 -1.830 -1.957 -3.691 54 HB3 GLN 6 2HB GLN 6 -0.541 -2.243 -2.525 55 HG2 GLN 6 1HG GLN 6 -2.691 -3.356 -1.903 56 HG3 GLN 6 2HG GLN 6 -2.124 -2.225 -0.682 57 HE21 GLN 6 2HE2 GLN 6 -3.442 -0.384 -0.225 58 HE22 GLN 6 1HE2 GLN 6 -4.936 -0.105 -0.992 59 H PHE 7 H PHE 7 -2.485 1.813 -1.663 60 HA PHE 7 HA PHE 7 -4.691 1.773 -3.524 61 HB2 PHE 7 1HB PHE 7 -3.933 3.555 -1.217 62 HB3 PHE 7 2HB PHE 7 -5.303 3.919 -2.267 63 HD1 PHE 7 HD1 PHE 7 -7.021 1.994 -2.660 64 HD2 PHE 7 HD2 PHE 7 -4.234 2.089 0.607 65 HE1 PHE 7 HE1 PHE 7 -8.429 0.382 -1.409 66 HE2 PHE 7 HE2 PHE 7 -5.639 0.475 1.856 67 HZ PHE 7 HZ PHE 7 -7.738 -0.379 0.848 68 H PHE 8 H PHE 8 -1.621 2.639 -3.991 69 HA PHE 8 HA PHE 8 -1.909 5.286 -5.080 70 HB2 PHE 8 1HB PHE 8 0.278 3.224 -5.460 71 HB3 PHE 8 2HB PHE 8 0.365 4.904 -5.986 72 HD1 PHE 8 HD1 PHE 8 -0.032 6.734 -4.172 73 HD2 PHE 8 HD2 PHE 8 0.942 2.646 -3.284 74 HE1 PHE 8 HE1 PHE 8 0.725 7.404 -1.906 75 HE2 PHE 8 HE2 PHE 8 1.689 3.312 -1.018 76 HZ PHE 8 HZ PHE 8 1.585 5.693 -0.329 77 H GLY 9 H GLY 9 -3.481 2.773 -6.063 78 HA2 GLY 9 1HA GLY 9 -2.741 2.381 -8.784 79 HA3 GLY 9 2HA GLY 9 -4.283 1.944 -8.058 80 H LEU 10 H LEU 10 -3.986 5.086 -7.288 81 HA LEU 10 HA LEU 10 -5.768 5.915 -9.433 82 HB2 LEU 10 1HB LEU 10 -5.461 8.189 -7.985 83 HB3 LEU 10 2HB LEU 10 -6.589 6.914 -7.538 84 HG LEU 10 HG LEU 10 -4.916 5.930 -6.035 85 HD11 LEU 10 1HD1 LEU 10 -2.816 6.424 -6.989 86 HD12 LEU 10 2HD1 LEU 10 -2.862 7.473 -5.578 87 HD13 LEU 10 3HD1 LEU 10 -3.195 8.133 -7.181 88 HD21 LEU 10 3HD2 LEU 10 -6.463 7.734 -5.247 89 HD22 LEU 10 1HD2 LEU 10 -5.199 8.916 -5.587 90 HD23 LEU 10 2HD2 LEU 10 -4.946 7.687 -4.348 91 H MET 11 H MET 11 -2.463 5.778 -9.070 92 HA MET 11 HA MET 11 -1.734 8.280 -10.277 93 HB2 MET 11 1HB MET 11 -0.226 5.686 -9.888 94 HB3 MET 11 2HB MET 11 0.488 7.122 -10.622 95 HG2 MET 11 1HG MET 11 -0.777 7.075 -7.873 96 HG3 MET 11 2HG MET 11 0.951 6.917 -8.157 97 HE1 MET 11 3HE MET 11 2.320 10.086 -9.114 98 HE2 MET 11 1HE MET 11 1.589 9.357 -10.549 99 HE3 MET 11 2HE MET 11 2.328 8.340 -9.316 Start of MODEL 15 1 H1 ARG 1 1H ARG 1 2.306 0.517 5.594 2 H2 ARG 1 2H ARG 1 2.195 1.937 4.669 3 H3 ARG 1 3H ARG 1 3.138 1.911 6.083 4 HA ARG 1 HA ARG 1 4.802 1.638 4.636 5 HB2 ARG 1 1HB ARG 1 3.662 -0.895 5.564 6 HB3 ARG 1 2HB ARG 1 4.561 -1.127 4.077 7 HG2 ARG 1 1HG ARG 1 6.487 0.121 5.171 8 HG3 ARG 1 2HG ARG 1 5.586 -0.000 6.684 9 HD2 ARG 1 1HD ARG 1 6.220 -2.414 4.961 10 HD3 ARG 1 2HD ARG 1 7.286 -1.856 6.250 11 HE ARG 1 HE ARG 1 4.541 -2.257 7.088 12 HH11 ARG 1 1HH2 ARG 1 7.649 -3.674 6.543 13 HH12 ARG 1 2HH2 ARG 1 7.430 -4.942 7.704 14 HH21 ARG 1 1HH1 ARG 1 4.238 -3.924 8.602 15 HH22 ARG 1 2HH1 ARG 1 5.500 -5.079 8.876 16 HA PRO 2 HA PRO 2 3.905 1.635 0.279 17 HB2 PRO 2 1HB PRO 2 5.834 -0.583 -0.272 18 HB3 PRO 2 2HB PRO 2 5.812 1.076 -0.905 19 HG2 PRO 2 1HG PRO 2 7.598 0.335 0.914 20 HG3 PRO 2 2HG PRO 2 6.853 1.943 0.970 21 HD2 PRO 2 1HD PRO 2 6.222 -0.481 2.634 22 HD3 PRO 2 2HD PRO 2 6.345 1.223 3.120 23 H LYS 3 H LYS 3 3.838 -1.499 1.854 24 HA LYS 3 HA LYS 3 2.441 -2.799 -0.314 25 HB2 LYS 3 1HB LYS 3 2.233 -4.322 2.139 26 HB3 LYS 3 2HB LYS 3 3.129 -4.702 0.676 27 HG2 LYS 3 1HG LYS 3 4.921 -3.071 1.547 28 HG3 LYS 3 2HG LYS 3 4.064 -3.150 3.084 29 HD2 LYS 3 1HD LYS 3 5.070 -5.587 1.591 30 HD3 LYS 3 2HD LYS 3 5.971 -4.783 2.875 31 HE2 LYS 3 1HE LYS 3 3.905 -5.105 4.346 32 HE3 LYS 3 2HE LYS 3 3.298 -6.183 3.087 33 HZ1 LYS 3 3HZ LYS 3 4.484 -7.759 4.086 34 HZ2 LYS 3 1HZ LYS 3 5.325 -6.645 5.050 35 HZ3 LYS 3 2HZ LYS 3 5.871 -6.990 3.480 36 HA PRO 4 HA PRO 4 -1.285 -2.716 2.767 37 HB2 PRO 4 1HB PRO 4 -1.189 -0.641 4.637 38 HB3 PRO 4 2HB PRO 4 -0.767 -2.330 4.981 39 HG2 PRO 4 1HG PRO 4 1.022 -0.033 4.321 40 HG3 PRO 4 2HG PRO 4 1.234 -1.317 5.529 41 HD2 PRO 4 1HD PRO 4 2.529 -1.412 3.196 42 HD3 PRO 4 2HD PRO 4 1.900 -2.894 3.930 43 H GLN 5 H GLN 5 0.437 0.224 1.901 44 HA GLN 5 HA GLN 5 -2.042 1.606 1.117 45 HB2 GLN 5 1HB GLN 5 0.853 2.455 1.339 46 HB3 GLN 5 2HB GLN 5 -0.372 3.467 0.573 47 HG2 GLN 5 1HG GLN 5 -0.702 2.348 3.364 48 HG3 GLN 5 2HG GLN 5 0.043 3.914 3.048 49 HE21 GLN 5 2HE2 GLN 5 -1.607 4.817 0.906 50 HE22 GLN 5 1HE2 GLN 5 -3.184 5.047 1.504 51 H GLN 6 H GLN 6 -1.872 -0.513 -0.414 52 HA GLN 6 HA GLN 6 -0.390 0.052 -2.856 53 HB2 GLN 6 1HB GLN 6 -1.842 -1.977 -3.655 54 HB3 GLN 6 2HB GLN 6 -0.541 -2.264 -2.503 55 HG2 GLN 6 1HG GLN 6 -2.671 -3.396 -1.864 56 HG3 GLN 6 2HG GLN 6 -2.110 -2.254 -0.646 57 HE21 GLN 6 2HE2 GLN 6 -3.469 -0.461 -0.157 58 HE22 GLN 6 1HE2 GLN 6 -4.961 -0.186 -0.929 59 H PHE 7 H PHE 7 -2.638 1.652 -1.530 60 HA PHE 7 HA PHE 7 -4.773 1.646 -3.444 61 HB2 PHE 7 1HB PHE 7 -4.076 3.412 -1.104 62 HB3 PHE 7 2HB PHE 7 -5.446 3.755 -2.162 63 HD1 PHE 7 HD1 PHE 7 -7.132 1.827 -2.573 64 HD2 PHE 7 HD2 PHE 7 -4.328 1.886 0.681 65 HE1 PHE 7 HE1 PHE 7 -8.509 0.162 -1.356 66 HE2 PHE 7 HE2 PHE 7 -5.707 0.219 1.898 67 HZ PHE 7 HZ PHE 7 -7.795 -0.642 0.878 68 H PHE 8 H PHE 8 -1.985 2.192 -4.380 69 HA PHE 8 HA PHE 8 -1.903 4.979 -5.092 70 HB2 PHE 8 1HB PHE 8 -0.313 2.611 -6.104 71 HB3 PHE 8 2HB PHE 8 -0.016 4.286 -6.568 72 HD1 PHE 8 HD1 PHE 8 0.280 5.995 -4.603 73 HD2 PHE 8 HD2 PHE 8 0.770 1.746 -4.201 74 HE1 PHE 8 HE1 PHE 8 1.649 6.345 -2.566 75 HE2 PHE 8 HE2 PHE 8 2.136 2.097 -2.163 76 HZ PHE 8 HZ PHE 8 2.578 4.395 -1.346 77 H GLY 9 H GLY 9 -4.172 3.028 -5.948 78 HA2 GLY 9 1HA GLY 9 -4.257 2.564 -8.651 79 HA3 GLY 9 2HA GLY 9 -5.666 3.070 -7.721 80 H LEU 10 H LEU 10 -4.173 5.610 -7.019 81 HA LEU 10 HA LEU 10 -5.069 7.156 -9.307 82 HB2 LEU 10 1HB LEU 10 -5.663 8.043 -7.179 83 HB3 LEU 10 2HB LEU 10 -4.031 7.840 -6.550 84 HG LEU 10 HG LEU 10 -3.198 9.573 -8.043 85 HD11 LEU 10 1HD1 LEU 10 -4.513 9.327 -10.012 86 HD12 LEU 10 2HD1 LEU 10 -4.997 10.889 -9.354 87 HD13 LEU 10 3HD1 LEU 10 -6.025 9.477 -9.114 88 HD21 LEU 10 3HD2 LEU 10 -4.018 10.413 -5.956 89 HD22 LEU 10 1HD2 LEU 10 -5.695 10.287 -6.489 90 HD23 LEU 10 2HD2 LEU 10 -4.633 11.502 -7.199 91 H MET 11 H MET 11 -3.735 7.361 -10.987 92 HA MET 11 HA MET 11 -0.857 7.126 -10.688 93 HB2 MET 11 1HB MET 11 -2.674 7.528 -13.065 94 HB3 MET 11 2HB MET 11 -0.914 7.505 -13.196 95 HG2 MET 11 1HG MET 11 -0.848 5.255 -12.222 96 HG3 MET 11 2HG MET 11 -2.601 5.273 -12.021 97 HE1 MET 11 3HE MET 11 -3.237 3.152 -13.526 98 HE2 MET 11 1HE MET 11 -1.509 2.971 -13.191 99 HE3 MET 11 2HE MET 11 -2.130 2.690 -14.817 Start of MODEL 16 1 H1 ARG 1 1H ARG 1 2.354 0.880 5.970 2 H2 ARG 1 2H ARG 1 2.559 2.219 4.945 3 H3 ARG 1 3H ARG 1 3.510 2.062 6.346 4 HA ARG 1 HA ARG 1 5.026 1.279 4.911 5 HB2 ARG 1 1HB ARG 1 3.242 -0.861 5.902 6 HB3 ARG 1 2HB ARG 1 4.182 -1.349 4.509 7 HG2 ARG 1 1HG ARG 1 6.242 -0.457 5.755 8 HG3 ARG 1 2HG ARG 1 5.203 -0.379 7.177 9 HD2 ARG 1 1HD ARG 1 5.440 -2.911 5.539 10 HD3 ARG 1 2HD ARG 1 6.582 -2.535 6.823 11 HE ARG 1 HE ARG 1 3.835 -3.365 7.153 12 HH11 ARG 1 1HH2 ARG 1 6.515 -1.636 8.498 13 HH12 ARG 1 2HH2 ARG 1 6.008 -1.851 10.141 14 HH21 ARG 1 1HH1 ARG 1 3.162 -3.649 9.306 15 HH22 ARG 1 2HH1 ARG 1 4.108 -2.989 10.598 16 HA PRO 2 HA PRO 2 3.988 1.544 0.658 17 HB2 PRO 2 1HB PRO 2 5.766 -0.174 -0.547 18 HB3 PRO 2 2HB PRO 2 6.227 1.389 0.155 19 HG2 PRO 2 1HG PRO 2 6.461 -1.348 1.326 20 HG3 PRO 2 2HG PRO 2 7.624 -0.009 1.351 21 HD2 PRO 2 1HD PRO 2 6.043 -0.582 3.478 22 HD3 PRO 2 2HD PRO 2 6.538 1.079 3.104 23 H LYS 3 H LYS 3 3.730 -1.625 2.105 24 HA LYS 3 HA LYS 3 2.477 -2.811 -0.224 25 HB2 LYS 3 1HB LYS 3 2.011 -4.374 2.178 26 HB3 LYS 3 2HB LYS 3 2.973 -4.777 0.762 27 HG2 LYS 3 1HG LYS 3 4.821 -3.357 1.709 28 HG3 LYS 3 2HG LYS 3 3.857 -3.194 3.173 29 HD2 LYS 3 1HD LYS 3 4.042 -5.474 3.717 30 HD3 LYS 3 2HD LYS 3 4.479 -5.932 2.071 31 HE2 LYS 3 1HE LYS 3 6.673 -5.067 2.289 32 HE3 LYS 3 2HE LYS 3 6.256 -4.140 3.728 33 HZ1 LYS 3 3HZ LYS 3 7.240 -6.751 3.583 34 HZ2 LYS 3 1HZ LYS 3 5.663 -6.835 4.201 35 HZ3 LYS 3 2HZ LYS 3 6.824 -5.861 4.970 36 HA PRO 4 HA PRO 4 -1.464 -2.600 2.547 37 HB2 PRO 4 1HB PRO 4 -1.446 -0.625 4.507 38 HB3 PRO 4 2HB PRO 4 -1.078 -2.335 4.805 39 HG2 PRO 4 1HG PRO 4 0.789 -0.048 4.370 40 HG3 PRO 4 2HG PRO 4 0.891 -1.383 5.538 41 HD2 PRO 4 1HD PRO 4 2.340 -1.398 3.285 42 HD3 PRO 4 2HD PRO 4 1.674 -2.899 3.940 43 H GLN 5 H GLN 5 0.473 0.183 1.728 44 HA GLN 5 HA GLN 5 -1.883 1.782 0.970 45 HB2 GLN 5 1HB GLN 5 1.078 2.406 1.075 46 HB3 GLN 5 2HB GLN 5 -0.130 3.524 0.443 47 HG2 GLN 5 1HG GLN 5 -0.205 2.332 3.230 48 HG3 GLN 5 2HG GLN 5 0.444 3.925 2.855 49 HE21 GLN 5 2HE2 GLN 5 -1.722 4.292 0.712 50 HE22 GLN 5 1HE2 GLN 5 -3.122 4.665 1.602 51 H GLN 6 H GLN 6 -1.764 -0.441 -0.510 52 HA GLN 6 HA GLN 6 -0.367 0.088 -3.011 53 HB2 GLN 6 1HB GLN 6 -1.817 -1.966 -3.720 54 HB3 GLN 6 2HB GLN 6 -0.505 -2.227 -2.573 55 HG2 GLN 6 1HG GLN 6 -2.638 -3.335 -1.885 56 HG3 GLN 6 2HG GLN 6 -2.062 -2.168 -0.702 57 HE21 GLN 6 2HE2 GLN 6 -3.335 -0.255 -0.344 58 HE22 GLN 6 1HE2 GLN 6 -4.852 -0.015 -1.079 59 H PHE 7 H PHE 7 -2.640 1.628 -1.583 60 HA PHE 7 HA PHE 7 -4.836 1.588 -3.400 61 HB2 PHE 7 1HB PHE 7 -4.032 3.419 -1.146 62 HB3 PHE 7 2HB PHE 7 -5.465 3.717 -2.132 63 HD1 PHE 7 HD1 PHE 7 -7.116 1.702 -2.420 64 HD2 PHE 7 HD2 PHE 7 -4.196 1.992 0.716 65 HE1 PHE 7 HE1 PHE 7 -8.401 0.065 -1.070 66 HE2 PHE 7 HE2 PHE 7 -5.478 0.354 2.063 67 HZ PHE 7 HZ PHE 7 -7.580 -0.610 1.170 68 H PHE 8 H PHE 8 -2.079 2.178 -4.471 69 HA PHE 8 HA PHE 8 -2.114 4.945 -5.254 70 HB2 PHE 8 1HB PHE 8 -0.565 2.630 -6.437 71 HB3 PHE 8 2HB PHE 8 -0.274 4.338 -6.750 72 HD1 PHE 8 HD1 PHE 8 -0.057 5.818 -4.508 73 HD2 PHE 8 HD2 PHE 8 0.771 1.613 -4.806 74 HE1 PHE 8 HE1 PHE 8 1.396 5.961 -2.502 75 HE2 PHE 8 HE2 PHE 8 2.221 1.755 -2.801 76 HZ PHE 8 HZ PHE 8 2.534 3.929 -1.649 77 H GLY 9 H GLY 9 -4.596 3.827 -5.816 78 HA2 GLY 9 1HA GLY 9 -4.937 2.818 -8.411 79 HA3 GLY 9 2HA GLY 9 -6.149 3.733 -7.516 80 H LEU 10 H LEU 10 -4.500 6.088 -7.206 81 HA LEU 10 HA LEU 10 -5.009 7.313 -9.794 82 HB2 LEU 10 1HB LEU 10 -3.852 8.557 -7.292 83 HB3 LEU 10 2HB LEU 10 -4.551 9.402 -8.675 84 HG LEU 10 HG LEU 10 -6.029 7.499 -6.834 85 HD11 LEU 10 1HD1 LEU 10 -5.504 9.653 -5.770 86 HD12 LEU 10 2HD1 LEU 10 -7.229 9.545 -6.119 87 HD13 LEU 10 3HD1 LEU 10 -6.179 10.513 -7.152 88 HD21 LEU 10 3HD2 LEU 10 -8.013 8.637 -8.151 89 HD22 LEU 10 1HD2 LEU 10 -7.141 7.296 -8.890 90 HD23 LEU 10 2HD2 LEU 10 -6.779 8.953 -9.371 91 H MET 11 H MET 11 -3.560 7.218 -11.339 92 HA MET 11 HA MET 11 -0.750 6.749 -10.778 93 HB2 MET 11 1HB MET 11 -2.351 7.037 -13.323 94 HB3 MET 11 2HB MET 11 -0.608 6.762 -13.300 95 HG2 MET 11 1HG MET 11 -2.623 4.962 -11.930 96 HG3 MET 11 2HG MET 11 -1.968 4.650 -13.535 97 HE1 MET 11 3HE MET 11 1.499 3.633 -13.222 98 HE2 MET 11 1HE MET 11 1.355 5.395 -13.180 99 HE3 MET 11 2HE MET 11 0.242 4.439 -14.155 Start of MODEL 17 1 H1 ARG 1 1H ARG 1 2.312 0.926 5.872 2 H2 ARG 1 2H ARG 1 1.828 1.687 4.433 3 H3 ARG 1 3H ARG 1 2.793 2.520 5.555 4 HA ARG 1 HA ARG 1 4.613 1.803 4.594 5 HB2 ARG 1 1HB ARG 1 3.385 -0.623 5.688 6 HB3 ARG 1 2HB ARG 1 4.368 -1.009 4.289 7 HG2 ARG 1 1HG ARG 1 6.228 0.378 5.403 8 HG3 ARG 1 2HG ARG 1 5.235 0.311 6.861 9 HD2 ARG 1 1HD ARG 1 5.242 -2.141 6.773 10 HD3 ARG 1 2HD ARG 1 6.180 -2.100 5.281 11 HE ARG 1 HE ARG 1 8.071 -1.767 6.575 12 HH11 ARG 1 1HH2 ARG 1 5.225 -0.865 8.326 13 HH12 ARG 1 2HH2 ARG 1 6.069 -0.532 9.800 14 HH21 ARG 1 1HH1 ARG 1 9.184 -1.330 8.507 15 HH22 ARG 1 2HH1 ARG 1 8.312 -0.795 9.903 16 HA PRO 2 HA PRO 2 3.976 1.395 0.218 17 HB2 PRO 2 1HB PRO 2 5.835 -0.939 -0.001 18 HB3 PRO 2 2HB PRO 2 5.906 0.639 -0.811 19 HG2 PRO 2 1HG PRO 2 7.574 0.053 1.164 20 HG3 PRO 2 2HG PRO 2 6.873 1.677 1.022 21 HD2 PRO 2 1HD PRO 2 6.093 -0.554 2.881 22 HD3 PRO 2 2HD PRO 2 6.242 1.184 3.211 23 H LYS 3 H LYS 3 3.702 -1.594 2.053 24 HA LYS 3 HA LYS 3 2.322 -2.993 -0.070 25 HB2 LYS 3 1HB LYS 3 1.968 -4.322 2.480 26 HB3 LYS 3 2HB LYS 3 2.889 -4.848 1.078 27 HG2 LYS 3 1HG LYS 3 4.746 -3.302 1.844 28 HG3 LYS 3 2HG LYS 3 3.837 -3.073 3.332 29 HD2 LYS 3 1HD LYS 3 4.629 -5.032 4.183 30 HD3 LYS 3 2HD LYS 3 4.034 -5.925 2.790 31 HE2 LYS 3 1HE LYS 3 6.635 -4.372 2.785 32 HE3 LYS 3 2HE LYS 3 6.526 -6.091 3.159 33 HZ1 LYS 3 3HZ LYS 3 5.093 -5.792 0.850 34 HZ2 LYS 3 1HZ LYS 3 6.661 -6.425 0.980 35 HZ3 LYS 3 2HZ LYS 3 6.439 -4.778 0.628 36 HA PRO 4 HA PRO 4 -1.500 -2.517 2.822 37 HB2 PRO 4 1HB PRO 4 -1.397 -0.396 4.621 38 HB3 PRO 4 2HB PRO 4 -1.038 -2.082 5.039 39 HG2 PRO 4 1HG PRO 4 0.840 0.137 4.366 40 HG3 PRO 4 2HG PRO 4 0.965 -1.102 5.631 41 HD2 PRO 4 1HD PRO 4 2.343 -1.316 3.342 42 HD3 PRO 4 2HD PRO 4 1.669 -2.750 4.131 43 H GLN 5 H GLN 5 0.405 0.285 1.893 44 HA GLN 5 HA GLN 5 -1.980 1.754 0.977 45 HB2 GLN 5 1HB GLN 5 0.937 2.495 1.274 46 HB3 GLN 5 2HB GLN 5 -0.232 3.534 0.458 47 HG2 GLN 5 1HG GLN 5 -0.675 2.476 3.256 48 HG3 GLN 5 2HG GLN 5 0.129 4.012 2.937 49 HE21 GLN 5 2HE2 GLN 5 -1.444 4.866 0.689 50 HE22 GLN 5 1HE2 GLN 5 -3.024 5.175 1.239 51 H GLN 6 H GLN 6 -1.836 -0.425 -0.480 52 HA GLN 6 HA GLN 6 -0.259 0.037 -2.889 53 HB2 GLN 6 1HB GLN 6 -1.729 -1.986 -3.675 54 HB3 GLN 6 2HB GLN 6 -0.465 -2.262 -2.477 55 HG2 GLN 6 1HG GLN 6 -2.639 -3.337 -1.869 56 HG3 GLN 6 2HG GLN 6 -2.085 -2.176 -0.668 57 HE21 GLN 6 2HE2 GLN 6 -3.410 -0.340 -0.262 58 HE22 GLN 6 1HE2 GLN 6 -4.877 -0.053 -1.076 59 H PHE 7 H PHE 7 -2.583 1.657 -1.642 60 HA PHE 7 HA PHE 7 -4.615 1.663 -3.658 61 HB2 PHE 7 1HB PHE 7 -4.004 3.514 -1.360 62 HB3 PHE 7 2HB PHE 7 -5.380 3.732 -2.441 63 HD1 PHE 7 HD1 PHE 7 -6.910 1.627 -2.795 64 HD2 PHE 7 HD2 PHE 7 -4.247 2.146 0.536 65 HE1 PHE 7 HE1 PHE 7 -8.216 -0.032 -1.493 66 HE2 PHE 7 HE2 PHE 7 -5.552 0.485 1.836 67 HZ PHE 7 HZ PHE 7 -7.537 -0.602 0.822 68 H PHE 8 H PHE 8 -2.026 2.011 -4.760 69 HA PHE 8 HA PHE 8 -1.581 4.799 -5.326 70 HB2 PHE 8 1HB PHE 8 -0.453 2.320 -6.651 71 HB3 PHE 8 2HB PHE 8 0.140 3.966 -6.873 72 HD1 PHE 8 HD2 PHE 8 0.584 5.274 -4.567 73 HD2 PHE 8 HD1 PHE 8 0.631 1.002 -5.042 74 HE1 PHE 8 HE2 PHE 8 1.966 5.060 -2.521 75 HE2 PHE 8 HE1 PHE 8 2.014 0.792 -2.996 76 HZ PHE 8 HZ PHE 8 2.682 2.819 -1.736 77 H GLY 9 H GLY 9 -4.048 2.953 -6.173 78 HA2 GLY 9 1HA GLY 9 -4.273 3.019 -8.961 79 HA3 GLY 9 2HA GLY 9 -5.630 3.023 -7.838 80 H LEU 10 H LEU 10 -4.368 5.576 -6.664 81 HA LEU 10 HA LEU 10 -5.969 7.408 -8.170 82 HB2 LEU 10 1HB LEU 10 -5.016 9.117 -6.618 83 HB3 LEU 10 2HB LEU 10 -5.740 7.739 -5.797 84 HG LEU 10 HG LEU 10 -3.146 6.852 -6.037 85 HD11 LEU 10 1HD1 LEU 10 -2.824 9.777 -5.352 86 HD12 LEU 10 2HD1 LEU 10 -2.600 9.192 -6.997 87 HD13 LEU 10 3HD1 LEU 10 -1.573 8.584 -5.701 88 HD21 LEU 10 3HD2 LEU 10 -4.214 8.621 -3.812 89 HD22 LEU 10 1HD2 LEU 10 -2.874 7.484 -3.671 90 HD23 LEU 10 2HD2 LEU 10 -4.508 6.889 -3.967 91 H MET 11 H MET 11 -2.784 6.256 -8.482 92 HA MET 11 HA MET 11 -1.604 8.588 -9.668 93 HB2 MET 11 1HB MET 11 -0.261 6.795 -8.616 94 HB3 MET 11 2HB MET 11 -0.778 5.681 -9.880 95 HG2 MET 11 1HG MET 11 0.261 7.109 -11.590 96 HG3 MET 11 2HG MET 11 0.739 8.268 -10.349 97 HE1 MET 11 3HE MET 11 3.806 7.029 -8.796 98 HE2 MET 11 1HE MET 11 2.209 7.494 -8.196 99 HE3 MET 11 2HE MET 11 2.942 8.377 -9.532 Start of MODEL 18 1 H1 ARG 1 1H ARG 1 3.377 2.483 5.676 2 H2 ARG 1 2H ARG 1 3.061 1.035 6.506 3 H3 ARG 1 3H ARG 1 2.180 1.426 5.106 4 HA ARG 1 HA ARG 1 5.067 1.302 4.826 5 HB2 ARG 1 1HB ARG 1 3.402 -0.920 5.845 6 HB3 ARG 1 2HB ARG 1 4.304 -1.356 4.406 7 HG2 ARG 1 1HG ARG 1 6.370 -0.364 5.617 8 HG3 ARG 1 2HG ARG 1 5.374 -0.444 7.074 9 HD2 ARG 1 1HD ARG 1 4.959 -2.868 6.571 10 HD3 ARG 1 2HD ARG 1 6.107 -2.741 5.244 11 HE ARG 1 HE ARG 1 7.375 -1.808 7.572 12 HH11 ARG 1 1HH2 ARG 1 6.023 -4.697 6.236 13 HH12 ARG 1 2HH2 ARG 1 7.082 -5.761 7.100 14 HH21 ARG 1 1HH1 ARG 1 8.772 -3.198 8.710 15 HH22 ARG 1 2HH1 ARG 1 8.639 -4.911 8.501 16 HA PRO 2 HA PRO 2 3.870 1.607 0.622 17 HB2 PRO 2 1HB PRO 2 5.645 -0.045 -0.676 18 HB3 PRO 2 2HB PRO 2 6.097 1.514 0.042 19 HG2 PRO 2 1HG PRO 2 6.416 -1.239 1.159 20 HG3 PRO 2 2HG PRO 2 7.565 0.113 1.154 21 HD2 PRO 2 1HD PRO 2 6.091 -0.491 3.339 22 HD3 PRO 2 2HD PRO 2 6.522 1.183 2.947 23 H LYS 3 H LYS 3 3.729 -1.578 2.038 24 HA LYS 3 HA LYS 3 2.431 -2.772 -0.265 25 HB2 LYS 3 1HB LYS 3 2.072 -4.362 2.139 26 HB3 LYS 3 2HB LYS 3 2.992 -4.738 0.688 27 HG2 LYS 3 1HG LYS 3 4.820 -3.214 1.639 28 HG3 LYS 3 2HG LYS 3 3.920 -3.276 3.155 29 HD2 LYS 3 1HD LYS 3 4.104 -5.709 3.215 30 HD3 LYS 3 2HD LYS 3 4.887 -5.716 1.636 31 HE2 LYS 3 1HE LYS 3 6.613 -4.091 2.834 32 HE3 LYS 3 2HE LYS 3 5.993 -4.868 4.292 33 HZ1 LYS 3 3HZ LYS 3 6.759 -6.536 2.002 34 HZ2 LYS 3 1HZ LYS 3 6.787 -6.900 3.657 35 HZ3 LYS 3 2HZ LYS 3 7.981 -5.892 2.991 36 HA PRO 4 HA PRO 4 -1.420 -2.667 2.647 37 HB2 PRO 4 1HB PRO 4 -1.365 -0.655 4.582 38 HB3 PRO 4 2HB PRO 4 -1.000 -2.363 4.890 39 HG2 PRO 4 1HG PRO 4 0.866 -0.086 4.419 40 HG3 PRO 4 2HG PRO 4 0.997 -1.435 5.564 41 HD2 PRO 4 1HD PRO 4 2.385 -1.415 3.270 42 HD3 PRO 4 2HD PRO 4 1.747 -2.926 3.932 43 H GLN 5 H GLN 5 0.426 0.185 1.820 44 HA GLN 5 HA GLN 5 -1.987 1.687 1.031 45 HB2 GLN 5 1HB GLN 5 0.934 2.409 1.323 46 HB3 GLN 5 2HB GLN 5 -0.204 3.469 0.490 47 HG2 GLN 5 1HG GLN 5 -0.700 2.416 3.283 48 HG3 GLN 5 2HG GLN 5 0.128 3.941 2.974 49 HE21 GLN 5 2HE2 GLN 5 -1.447 4.763 0.675 50 HE22 GLN 5 1HE2 GLN 5 -3.015 5.117 1.237 51 H GLN 6 H GLN 6 -1.820 -0.475 -0.472 52 HA GLN 6 HA GLN 6 -0.336 0.055 -2.919 53 HB2 GLN 6 1HB GLN 6 -1.785 -1.979 -3.698 54 HB3 GLN 6 2HB GLN 6 -0.509 -2.259 -2.516 55 HG2 GLN 6 1HG GLN 6 -2.661 -3.359 -1.895 56 HG3 GLN 6 2HG GLN 6 -2.123 -2.197 -0.689 57 HE21 GLN 6 2HE2 GLN 6 -3.378 -0.246 -0.413 58 HE22 GLN 6 1HE2 GLN 6 -4.877 -0.016 -1.184 59 H PHE 7 H PHE 7 -2.579 1.700 -1.624 60 HA PHE 7 HA PHE 7 -4.739 1.656 -3.493 61 HB2 PHE 7 1HB PHE 7 -3.924 3.540 -1.285 62 HB3 PHE 7 2HB PHE 7 -5.299 3.880 -2.334 63 HD1 PHE 7 HD2 PHE 7 -7.042 1.953 -2.626 64 HD2 PHE 7 HD1 PHE 7 -4.236 2.187 0.620 65 HE1 PHE 7 HE2 PHE 7 -8.464 0.424 -1.287 66 HE2 PHE 7 HE1 PHE 7 -5.657 0.657 1.957 67 HZ PHE 7 HZ PHE 7 -7.771 -0.225 1.006 68 H PHE 8 H PHE 8 -1.803 2.214 -4.276 69 HA PHE 8 HA PHE 8 -1.780 4.876 -5.340 70 HB2 PHE 8 1HB PHE 8 -0.099 2.432 -5.928 71 HB3 PHE 8 2HB PHE 8 0.183 4.012 -6.654 72 HD1 PHE 8 HD1 PHE 8 0.484 6.025 -5.057 73 HD2 PHE 8 HD2 PHE 8 0.794 1.929 -3.804 74 HE1 PHE 8 HE1 PHE 8 1.746 6.736 -3.044 75 HE2 PHE 8 HE2 PHE 8 2.050 2.637 -1.788 76 HZ PHE 8 HZ PHE 8 2.528 5.044 -1.411 77 H GLY 9 H GLY 9 -2.573 1.671 -6.577 78 HA2 GLY 9 1HA GLY 9 -3.740 1.021 -8.455 79 HA3 GLY 9 2HA GLY 9 -4.307 2.686 -8.584 80 H LEU 10 H LEU 10 -0.912 2.335 -8.430 81 HA LEU 10 HA LEU 10 -0.628 3.331 -11.121 82 HB2 LEU 10 1HB LEU 10 1.783 3.400 -10.612 83 HB3 LEU 10 2HB LEU 10 0.828 4.183 -9.362 84 HG LEU 10 HG LEU 10 0.898 1.959 -8.091 85 HD11 LEU 10 1HD1 LEU 10 2.657 1.298 -10.418 86 HD12 LEU 10 2HD1 LEU 10 1.663 0.244 -9.421 87 HD13 LEU 10 3HD1 LEU 10 3.230 0.777 -8.835 88 HD21 LEU 10 3HD2 LEU 10 2.303 4.013 -7.595 89 HD22 LEU 10 1HD2 LEU 10 3.586 3.287 -8.561 90 HD23 LEU 10 2HD2 LEU 10 3.032 2.492 -7.088 91 H MET 11 H MET 11 -1.000 0.297 -9.813 92 HA MET 11 HA MET 11 0.849 -1.183 -11.419 93 HB2 MET 11 1HB MET 11 -1.666 -2.040 -9.967 94 HB3 MET 11 2HB MET 11 -0.530 -3.146 -10.738 95 HG2 MET 11 1HG MET 11 1.284 -2.265 -9.287 96 HG3 MET 11 2HG MET 11 0.112 -1.216 -8.489 97 HE1 MET 11 3HE MET 11 1.860 -4.673 -8.189 98 HE2 MET 11 1HE MET 11 0.906 -4.655 -9.679 99 HE3 MET 11 2HE MET 11 0.482 -5.756 -8.372 Start of MODEL 19 1 H1 ARG 1 1H ARG 1 2.980 2.241 5.729 2 H2 ARG 1 2H ARG 1 2.189 0.770 5.416 3 H3 ARG 1 3H ARG 1 2.072 2.054 4.310 4 HA ARG 1 HA ARG 1 4.694 1.800 4.395 5 HB2 ARG 1 1HB ARG 1 3.563 -0.604 5.595 6 HB3 ARG 1 2HB ARG 1 4.434 -1.027 4.133 7 HG2 ARG 1 1HG ARG 1 6.391 0.325 5.032 8 HG3 ARG 1 2HG ARG 1 5.513 0.413 6.559 9 HD2 ARG 1 1HD ARG 1 6.033 -2.234 5.186 10 HD3 ARG 1 2HD ARG 1 7.205 -1.514 6.287 11 HE ARG 1 HE ARG 1 4.798 -1.475 7.650 12 HH11 ARG 1 1HH2 ARG 1 6.865 -3.816 6.160 13 HH12 ARG 1 2HH2 ARG 1 6.419 -5.098 7.235 14 HH21 ARG 1 1HH1 ARG 1 4.232 -3.140 9.083 15 HH22 ARG 1 2HH1 ARG 1 4.942 -4.710 8.905 16 HA PRO 2 HA PRO 2 3.997 1.362 0.038 17 HB2 PRO 2 1HB PRO 2 5.837 -0.994 -0.147 18 HB3 PRO 2 2HB PRO 2 5.893 0.553 -1.017 19 HG2 PRO 2 1HG PRO 2 7.597 0.021 0.956 20 HG3 PRO 2 2HG PRO 2 6.927 1.649 0.733 21 HD2 PRO 2 1HD PRO 2 6.192 -0.426 2.774 22 HD3 PRO 2 2HD PRO 2 6.286 1.339 2.934 23 H LYS 3 H LYS 3 3.782 -1.635 1.894 24 HA LYS 3 HA LYS 3 2.344 -3.024 -0.188 25 HB2 LYS 3 1HB LYS 3 2.059 -4.356 2.364 26 HB3 LYS 3 2HB LYS 3 2.933 -4.881 0.937 27 HG2 LYS 3 1HG LYS 3 4.816 -3.331 1.666 28 HG3 LYS 3 2HG LYS 3 3.954 -3.159 3.196 29 HD2 LYS 3 1HD LYS 3 4.020 -5.598 3.521 30 HD3 LYS 3 2HD LYS 3 4.859 -5.785 1.983 31 HE2 LYS 3 1HE LYS 3 6.637 -4.203 2.936 32 HE3 LYS 3 2HE LYS 3 5.866 -4.460 4.502 33 HZ1 LYS 3 3HZ LYS 3 7.772 -5.991 3.891 34 HZ2 LYS 3 1HZ LYS 3 6.707 -6.719 2.791 35 HZ3 LYS 3 2HZ LYS 3 6.347 -6.725 4.452 36 HA PRO 4 HA PRO 4 -1.397 -2.622 2.827 37 HB2 PRO 4 1HB PRO 4 -1.263 -0.543 4.667 38 HB3 PRO 4 2HB PRO 4 -0.845 -2.229 5.030 39 HG2 PRO 4 1HG PRO 4 0.952 0.045 4.312 40 HG3 PRO 4 2HG PRO 4 1.153 -1.198 5.563 41 HD2 PRO 4 1HD PRO 4 2.446 -1.387 3.231 42 HD3 PRO 4 2HD PRO 4 1.806 -2.831 4.026 43 H GLN 5 H GLN 5 0.407 0.272 1.929 44 HA GLN 5 HA GLN 5 -2.051 1.676 1.106 45 HB2 GLN 5 1HB GLN 5 0.845 2.526 1.323 46 HB3 GLN 5 2HB GLN 5 -0.417 3.554 0.643 47 HG2 GLN 5 1HG GLN 5 -0.566 2.321 3.406 48 HG3 GLN 5 2HG GLN 5 0.042 3.946 3.098 49 HE21 GLN 5 2HE2 GLN 5 -1.839 4.660 1.001 50 HE22 GLN 5 1HE2 GLN 5 -3.370 4.806 1.728 51 H GLN 6 H GLN 6 -1.848 -0.441 -0.424 52 HA GLN 6 HA GLN 6 -0.323 0.127 -2.835 53 HB2 GLN 6 1HB GLN 6 -1.753 -1.887 -3.675 54 HB3 GLN 6 2HB GLN 6 -0.504 -2.185 -2.470 55 HG2 GLN 6 1HG GLN 6 -2.673 -3.300 -1.925 56 HG3 GLN 6 2HG GLN 6 -2.145 -2.175 -0.679 57 HE21 GLN 6 2HE2 GLN 6 -3.499 -0.379 -0.218 58 HE22 GLN 6 1HE2 GLN 6 -4.953 -0.066 -1.046 59 H PHE 7 H PHE 7 -2.580 1.741 -1.543 60 HA PHE 7 HA PHE 7 -4.677 1.790 -3.495 61 HB2 PHE 7 1HB PHE 7 -3.970 3.508 -1.125 62 HB3 PHE 7 2HB PHE 7 -5.274 3.955 -2.225 63 HD1 PHE 7 HD2 PHE 7 -7.041 2.112 -2.750 64 HD2 PHE 7 HD1 PHE 7 -4.418 2.021 0.654 65 HE1 PHE 7 HE2 PHE 7 -8.582 0.546 -1.605 66 HE2 PHE 7 HE1 PHE 7 -5.964 0.454 1.800 67 HZ PHE 7 HZ PHE 7 -8.045 -0.282 0.670 68 H PHE 8 H PHE 8 -1.735 2.367 -4.186 69 HA PHE 8 HA PHE 8 -1.710 5.121 -5.018 70 HB2 PHE 8 1HB PHE 8 0.106 2.786 -5.645 71 HB3 PHE 8 2HB PHE 8 0.357 4.412 -6.284 72 HD1 PHE 8 HD2 PHE 8 0.482 6.357 -4.610 73 HD2 PHE 8 HD1 PHE 8 0.875 2.234 -3.469 74 HE1 PHE 8 HE2 PHE 8 1.575 7.048 -2.496 75 HE2 PHE 8 HE1 PHE 8 1.969 2.924 -1.353 76 HZ PHE 8 HZ PHE 8 2.324 5.333 -0.869 77 H GLY 9 H GLY 9 -3.769 3.021 -6.015 78 HA2 GLY 9 1HA GLY 9 -3.468 2.575 -8.754 79 HA3 GLY 9 2HA GLY 9 -5.017 2.760 -7.934 80 H LEU 10 H LEU 10 -4.117 5.484 -7.000 81 HA LEU 10 HA LEU 10 -5.313 7.011 -9.095 82 HB2 LEU 10 1HB LEU 10 -3.663 8.036 -6.772 83 HB3 LEU 10 2HB LEU 10 -4.900 8.913 -7.672 84 HG LEU 10 HG LEU 10 -5.401 6.423 -6.020 85 HD11 LEU 10 1HD1 LEU 10 -6.114 9.308 -5.424 86 HD12 LEU 10 2HD1 LEU 10 -4.782 8.426 -4.675 87 HD13 LEU 10 3HD1 LEU 10 -6.445 7.908 -4.404 88 HD21 LEU 10 3HD2 LEU 10 -7.152 8.247 -7.673 89 HD22 LEU 10 1HD2 LEU 10 -7.825 7.333 -6.321 90 HD23 LEU 10 2HD2 LEU 10 -7.082 6.485 -7.674 91 H MET 11 H MET 11 -2.010 6.554 -7.938 92 HA MET 11 HA MET 11 -0.886 8.319 -9.956 93 HB2 MET 11 1HB MET 11 0.323 6.574 -7.810 94 HB3 MET 11 2HB MET 11 1.290 7.506 -8.954 95 HG2 MET 11 1HG MET 11 0.178 9.579 -8.202 96 HG3 MET 11 2HG MET 11 -0.792 8.645 -7.061 97 HE1 MET 11 3HE MET 11 2.985 8.960 -8.233 98 HE2 MET 11 1HE MET 11 3.591 9.852 -6.832 99 HE3 MET 11 2HE MET 11 2.290 10.522 -7.812 Start of MODEL 20 1 H1 ARG 1 1H ARG 1 1.630 1.306 4.852 2 H2 ARG 1 2H ARG 1 2.477 1.775 6.246 3 H3 ARG 1 3H ARG 1 1.997 0.157 6.045 4 HA ARG 1 HA ARG 1 4.352 1.443 5.195 5 HB2 ARG 1 1HB ARG 1 3.264 -1.220 5.763 6 HB3 ARG 1 2HB ARG 1 4.350 -1.275 4.387 7 HG2 ARG 1 1HG ARG 1 6.030 0.006 5.843 8 HG3 ARG 1 2HG ARG 1 4.971 -0.379 7.202 9 HD2 ARG 1 1HD ARG 1 5.110 -2.817 6.405 10 HD3 ARG 1 2HD ARG 1 6.437 -2.289 5.372 11 HE ARG 1 HE ARG 1 7.782 -2.187 7.261 12 HH11 ARG 1 1HH2 ARG 1 4.432 -2.222 8.134 13 HH12 ARG 1 2HH2 ARG 1 4.737 -2.325 9.836 14 HH21 ARG 1 1HH1 ARG 1 8.185 -2.334 9.494 15 HH22 ARG 1 2HH1 ARG 1 6.856 -2.390 10.604 16 HA PRO 2 HA PRO 2 3.963 1.795 0.788 17 HB2 PRO 2 1HB PRO 2 6.046 -0.291 0.274 18 HB3 PRO 2 2HB PRO 2 6.010 1.414 -0.222 19 HG2 PRO 2 1HG PRO 2 7.622 0.610 1.722 20 HG3 PRO 2 2HG PRO 2 6.770 2.162 1.835 21 HD2 PRO 2 1HD PRO 2 6.109 -0.447 3.180 22 HD3 PRO 2 2HD PRO 2 6.089 1.198 3.845 23 H LYS 3 H LYS 3 3.852 -1.484 2.046 24 HA LYS 3 HA LYS 3 2.721 -2.583 -0.381 25 HB2 LYS 3 1HB LYS 3 2.337 -4.366 1.870 26 HB3 LYS 3 2HB LYS 3 3.373 -4.565 0.461 27 HG2 LYS 3 1HG LYS 3 5.052 -3.058 1.611 28 HG3 LYS 3 2HG LYS 3 4.045 -3.162 3.050 29 HD2 LYS 3 1HD LYS 3 4.938 -5.697 1.681 30 HD3 LYS 3 2HD LYS 3 6.048 -4.845 2.747 31 HE2 LYS 3 1HE LYS 3 4.469 -4.988 4.594 32 HE3 LYS 3 2HE LYS 3 3.258 -5.724 3.544 33 HZ1 LYS 3 3HZ LYS 3 5.781 -6.862 4.548 34 HZ2 LYS 3 1HZ LYS 3 5.099 -7.454 3.114 35 HZ3 LYS 3 2HZ LYS 3 4.220 -7.534 4.566 36 HA PRO 4 HA PRO 4 -1.280 -2.906 2.291 37 HB2 PRO 4 1HB PRO 4 -1.448 -1.090 4.397 38 HB3 PRO 4 2HB PRO 4 -0.984 -2.793 4.575 39 HG2 PRO 4 1HG PRO 4 0.750 -0.371 4.380 40 HG3 PRO 4 2HG PRO 4 0.902 -1.787 5.441 41 HD2 PRO 4 1HD PRO 4 2.417 -1.540 3.251 42 HD3 PRO 4 2HD PRO 4 1.809 -3.125 3.749 43 H GLN 5 H GLN 5 0.455 0.085 1.793 44 HA GLN 5 HA GLN 5 -1.972 1.597 1.150 45 HB2 GLN 5 1HB GLN 5 0.944 2.258 1.473 46 HB3 GLN 5 2HB GLN 5 -0.082 3.362 0.565 47 HG2 GLN 5 1HG GLN 5 -0.832 2.382 3.324 48 HG3 GLN 5 2HG GLN 5 0.160 3.817 3.073 49 HE21 GLN 5 2HE2 GLN 5 -1.801 3.764 0.399 50 HE22 GLN 5 1HE2 GLN 5 -3.088 4.707 0.983 51 H GLN 6 H GLN 6 -1.733 -0.572 -0.481 52 HA GLN 6 HA GLN 6 -0.456 0.228 -2.968 53 HB2 GLN 6 1HB GLN 6 -1.793 -1.873 -3.781 54 HB3 GLN 6 2HB GLN 6 -0.418 -2.105 -2.700 55 HG2 GLN 6 1HG GLN 6 -2.474 -3.405 -2.038 56 HG3 GLN 6 2HG GLN 6 -1.873 -2.329 -0.784 57 HE21 GLN 6 2HE2 GLN 6 -3.208 -0.550 -0.142 58 HE22 GLN 6 1HE2 GLN 6 -4.780 -0.319 -0.753 59 H PHE 7 H PHE 7 -2.631 1.771 -1.579 60 HA PHE 7 HA PHE 7 -4.949 1.568 -3.227 61 HB2 PHE 7 1HB PHE 7 -4.030 3.659 -1.260 62 HB3 PHE 7 2HB PHE 7 -5.554 3.769 -2.140 63 HD1 PHE 7 HD2 PHE 7 -7.019 1.543 -2.103 64 HD2 PHE 7 HD1 PHE 7 -4.051 2.578 0.820 65 HE1 PHE 7 HE2 PHE 7 -8.083 0.005 -0.474 66 HE2 PHE 7 HE1 PHE 7 -5.110 1.038 2.446 67 HZ PHE 7 HZ PHE 7 -7.128 -0.249 1.801 68 H PHE 8 H PHE 8 -1.894 3.121 -3.503 69 HA PHE 8 HA PHE 8 -2.772 5.132 -5.402 70 HB2 PHE 8 1HB PHE 8 -0.370 5.638 -5.629 71 HB3 PHE 8 2HB PHE 8 -0.872 5.613 -3.941 72 HD1 PHE 8 HD2 PHE 8 0.760 3.533 -6.594 73 HD2 PHE 8 HD1 PHE 8 0.126 4.144 -2.387 74 HE1 PHE 8 HE2 PHE 8 2.462 1.805 -6.084 75 HE2 PHE 8 HE1 PHE 8 1.835 2.423 -1.882 76 HZ PHE 8 HZ PHE 8 3.000 1.252 -3.727 77 H GLY 9 H GLY 9 -2.742 1.960 -5.679 78 HA2 GLY 9 1HA GLY 9 -1.145 1.314 -7.893 79 HA3 GLY 9 2HA GLY 9 -2.623 0.478 -7.433 80 H LEU 10 H LEU 10 -4.172 3.034 -7.672 81 HA LEU 10 HA LEU 10 -5.003 2.709 -10.380 82 HB2 LEU 10 1HB LEU 10 -5.609 5.025 -8.534 83 HB3 LEU 10 2HB LEU 10 -6.556 4.492 -9.921 84 HG LEU 10 HG LEU 10 -6.042 2.823 -7.441 85 HD11 LEU 10 1HD1 LEU 10 -8.477 4.400 -8.323 86 HD12 LEU 10 2HD1 LEU 10 -7.459 4.746 -6.926 87 HD13 LEU 10 3HD1 LEU 10 -8.441 3.280 -6.962 88 HD21 LEU 10 3HD2 LEU 10 -6.466 1.322 -9.220 89 HD22 LEU 10 1HD2 LEU 10 -7.619 2.411 -9.988 90 HD23 LEU 10 2HD2 LEU 10 -8.058 1.563 -8.506 91 H MET 11 H MET 11 -3.108 5.153 -8.670 92 HA MET 11 HA MET 11 -2.716 6.736 -11.076 93 HB2 MET 11 1HB MET 11 -1.593 6.967 -8.273 94 HB3 MET 11 2HB MET 11 -1.297 8.127 -9.567 95 HG2 MET 11 1HG MET 11 -4.035 7.389 -8.496 96 HG3 MET 11 2HG MET 11 -3.146 8.846 -8.061 97 HE1 MET 11 3HE MET 11 -1.900 9.783 -11.201 98 HE2 MET 11 1HE MET 11 -2.174 10.352 -9.549 99 HE3 MET 11 2HE MET 11 -3.044 11.086 -10.892 Start of MODEL 21 1 H1 ARG 1 1H ARG 1 2.439 1.745 4.807 2 H2 ARG 1 2H ARG 1 3.717 2.391 5.718 3 H3 ARG 1 3H ARG 1 3.055 0.883 6.130 4 HA ARG 1 HA ARG 1 5.200 1.403 4.454 5 HB2 ARG 1 1HB ARG 1 3.733 -0.857 5.660 6 HB3 ARG 1 2HB ARG 1 4.513 -1.296 4.155 7 HG2 ARG 1 1HG ARG 1 6.640 -0.183 5.150 8 HG3 ARG 1 2HG ARG 1 5.785 -0.277 6.691 9 HD2 ARG 1 1HD ARG 1 5.415 -2.745 6.191 10 HD3 ARG 1 2HD ARG 1 6.549 -2.556 4.856 11 HE ARG 1 HE ARG 1 8.287 -2.434 6.409 12 HH11 ARG 1 1HH2 ARG 1 5.192 -2.118 7.926 13 HH12 ARG 1 2HH2 ARG 1 5.818 -2.211 9.540 14 HH21 ARG 1 1HH1 ARG 1 9.117 -2.555 8.522 15 HH22 ARG 1 2HH1 ARG 1 8.040 -2.456 9.876 16 HA PRO 2 HA PRO 2 3.673 1.550 0.354 17 HB2 PRO 2 1HB PRO 2 5.412 -0.056 -1.047 18 HB3 PRO 2 2HB PRO 2 5.845 1.541 -0.408 19 HG2 PRO 2 1HG PRO 2 6.404 -1.163 0.730 20 HG3 PRO 2 2HG PRO 2 7.463 0.257 0.623 21 HD2 PRO 2 1HD PRO 2 6.179 -0.411 2.917 22 HD3 PRO 2 2HD PRO 2 6.512 1.277 2.490 23 H LYS 3 H LYS 3 3.743 -1.590 1.860 24 HA LYS 3 HA LYS 3 2.354 -2.901 -0.319 25 HB2 LYS 3 1HB LYS 3 2.133 -4.397 2.160 26 HB3 LYS 3 2HB LYS 3 2.990 -4.819 0.684 27 HG2 LYS 3 1HG LYS 3 4.837 -3.230 1.491 28 HG3 LYS 3 2HG LYS 3 4.006 -3.255 3.047 29 HD2 LYS 3 1HD LYS 3 4.153 -5.743 3.045 30 HD3 LYS 3 2HD LYS 3 5.080 -5.659 1.548 31 HE2 LYS 3 1HE LYS 3 6.799 -5.747 3.115 32 HE3 LYS 3 2HE LYS 3 6.601 -4.001 2.957 33 HZ1 LYS 3 3HZ LYS 3 4.955 -4.219 4.848 34 HZ2 LYS 3 1HZ LYS 3 6.590 -4.428 5.244 35 HZ3 LYS 3 2HZ LYS 3 5.574 -5.783 5.088 36 HA PRO 4 HA PRO 4 -1.347 -2.747 2.790 37 HB2 PRO 4 1HB PRO 4 -1.215 -0.691 4.666 38 HB3 PRO 4 2HB PRO 4 -0.774 -2.377 4.996 39 HG2 PRO 4 1HG PRO 4 0.985 -0.067 4.291 40 HG3 PRO 4 2HG PRO 4 1.219 -1.331 5.517 41 HD2 PRO 4 1HD PRO 4 2.489 -1.457 3.176 42 HD3 PRO 4 2HD PRO 4 1.868 -2.931 3.933 43 H GLN 5 H GLN 5 0.413 0.168 1.920 44 HA GLN 5 HA GLN 5 -2.057 1.579 1.137 45 HB2 GLN 5 1HB GLN 5 0.832 2.420 1.432 46 HB3 GLN 5 2HB GLN 5 -0.372 3.448 0.655 47 HG2 GLN 5 1HG GLN 5 -0.745 2.282 3.423 48 HG3 GLN 5 2HG GLN 5 -0.030 3.868 3.139 49 HE21 GLN 5 2HE2 GLN 5 -1.703 4.650 0.906 50 HE22 GLN 5 1HE2 GLN 5 -3.280 4.876 1.503 51 H GLN 6 H GLN 6 -1.889 -0.496 -0.443 52 HA GLN 6 HA GLN 6 -0.340 0.087 -2.834 53 HB2 GLN 6 1HB GLN 6 -1.853 -1.869 -3.718 54 HB3 GLN 6 2HB GLN 6 -0.579 -2.228 -2.555 55 HG2 GLN 6 1HG GLN 6 -2.771 -3.295 -1.985 56 HG3 GLN 6 2HG GLN 6 -2.173 -2.223 -0.723 57 HE21 GLN 6 2HE2 GLN 6 -3.424 -0.349 -0.219 58 HE22 GLN 6 1HE2 GLN 6 -4.898 0.015 -0.988 59 H PHE 7 H PHE 7 -2.511 1.778 -1.555 60 HA PHE 7 HA PHE 7 -4.612 1.907 -3.508 61 HB2 PHE 7 1HB PHE 7 -3.879 3.617 -1.137 62 HB3 PHE 7 2HB PHE 7 -5.239 3.984 -2.194 63 HD1 PHE 7 HD1 PHE 7 -6.834 1.910 -2.700 64 HD2 PHE 7 HD2 PHE 7 -4.283 2.264 0.738 65 HE1 PHE 7 HE1 PHE 7 -8.248 0.278 -1.484 66 HE2 PHE 7 HE2 PHE 7 -5.696 0.632 1.956 67 HZ PHE 7 HZ PHE 7 -7.682 -0.361 0.844 68 H PHE 8 H PHE 8 -1.694 2.388 -4.223 69 HA PHE 8 HA PHE 8 -1.488 5.167 -4.914 70 HB2 PHE 8 1HB PHE 8 0.098 2.719 -5.694 71 HB3 PHE 8 2HB PHE 8 0.471 4.328 -6.313 72 HD1 PHE 8 HD1 PHE 8 0.907 6.205 -4.626 73 HD2 PHE 8 HD2 PHE 8 0.827 2.048 -3.544 74 HE1 PHE 8 HE1 PHE 8 2.147 6.723 -2.540 75 HE2 PHE 8 HE2 PHE 8 2.067 2.566 -1.459 76 HZ PHE 8 HZ PHE 8 2.726 4.903 -0.958 77 H GLY 9 H GLY 9 -3.678 3.164 -5.993 78 HA2 GLY 9 1HA GLY 9 -3.452 2.978 -8.778 79 HA3 GLY 9 2HA GLY 9 -4.975 3.069 -7.897 80 H LEU 10 H LEU 10 -3.512 5.735 -6.892 81 HA LEU 10 HA LEU 10 -5.053 7.506 -8.521 82 HB2 LEU 10 1HB LEU 10 -2.818 7.997 -6.540 83 HB3 LEU 10 2HB LEU 10 -3.752 9.281 -7.299 84 HG LEU 10 HG LEU 10 -5.031 7.036 -5.713 85 HD11 LEU 10 1HD1 LEU 10 -5.149 8.668 -3.848 86 HD12 LEU 10 2HD1 LEU 10 -4.195 9.806 -4.801 87 HD13 LEU 10 3HD1 LEU 10 -3.480 8.283 -4.271 88 HD21 LEU 10 3HD2 LEU 10 -6.809 8.934 -5.501 89 HD22 LEU 10 1HD2 LEU 10 -6.698 8.082 -7.037 90 HD23 LEU 10 2HD2 LEU 10 -5.969 9.676 -6.858 91 H MET 11 H MET 11 -1.638 6.656 -8.319 92 HA MET 11 HA MET 11 -0.894 8.448 -10.477 93 HB2 MET 11 1HB MET 11 0.618 6.428 -8.823 94 HB3 MET 11 2HB MET 11 1.364 7.353 -10.128 95 HG2 MET 11 1HG MET 11 0.648 9.455 -8.990 96 HG3 MET 11 2HG MET 11 0.012 8.488 -7.662 97 HE1 MET 11 3HE MET 11 1.584 10.581 -6.927 98 HE2 MET 11 1HE MET 11 3.118 10.160 -6.157 99 HE3 MET 11 2HE MET 11 1.625 9.391 -5.628 Start of MODEL 22 1 H1 ARG 1 1H ARG 1 2.015 0.913 6.879 2 H2 ARG 1 2H ARG 1 1.668 -0.641 6.288 3 H3 ARG 1 3H ARG 1 1.268 0.730 5.367 4 HA ARG 1 HA ARG 1 3.938 0.999 5.844 5 HB2 ARG 1 1HB ARG 1 3.097 -1.811 5.893 6 HB3 ARG 1 2HB ARG 1 4.233 -1.525 4.588 7 HG2 ARG 1 1HG ARG 1 5.730 -0.381 6.322 8 HG3 ARG 1 2HG ARG 1 4.655 -1.068 7.543 9 HD2 ARG 1 1HD ARG 1 5.036 -3.323 6.464 10 HD3 ARG 1 2HD ARG 1 6.278 -2.565 5.472 11 HE ARG 1 HE ARG 1 7.089 -1.884 7.945 12 HH11 ARG 1 1HH2 ARG 1 5.968 -4.871 6.603 13 HH12 ARG 1 2HH2 ARG 1 6.920 -5.862 7.656 14 HH21 ARG 1 1HH1 ARG 1 8.339 -3.178 9.331 15 HH22 ARG 1 2HH1 ARG 1 8.262 -4.905 9.202 16 HA PRO 2 HA PRO 2 3.650 2.058 1.539 17 HB2 PRO 2 1HB PRO 2 5.948 0.301 0.784 18 HB3 PRO 2 2HB PRO 2 5.755 2.053 0.581 19 HG2 PRO 2 1HG PRO 2 7.380 1.082 2.433 20 HG3 PRO 2 2HG PRO 2 6.372 2.504 2.768 21 HD2 PRO 2 1HD PRO 2 5.935 -0.351 3.614 22 HD3 PRO 2 2HD PRO 2 5.734 1.144 4.552 23 H LYS 3 H LYS 3 3.815 -1.376 2.237 24 HA LYS 3 HA LYS 3 2.925 -2.166 -0.394 25 HB2 LYS 3 1HB LYS 3 2.602 -4.289 1.568 26 HB3 LYS 3 2HB LYS 3 3.665 -4.214 0.169 27 HG2 LYS 3 1HG LYS 3 5.189 -2.731 1.570 28 HG3 LYS 3 2HG LYS 3 4.185 -3.173 2.950 29 HD2 LYS 3 1HD LYS 3 4.775 -5.465 2.791 30 HD3 LYS 3 2HD LYS 3 5.437 -5.269 1.168 31 HE2 LYS 3 1HE LYS 3 6.622 -3.726 3.460 32 HE3 LYS 3 2HE LYS 3 7.084 -5.404 3.189 33 HZ1 LYS 3 3HZ LYS 3 8.364 -4.798 1.506 34 HZ2 LYS 3 1HZ LYS 3 8.064 -3.175 1.894 35 HZ3 LYS 3 2HZ LYS 3 7.088 -3.967 0.751 36 HA PRO 4 HA PRO 4 -1.128 -3.320 2.015 37 HB2 PRO 4 1HB PRO 4 -1.579 -1.676 4.248 38 HB3 PRO 4 2HB PRO 4 -1.010 -3.355 4.308 39 HG2 PRO 4 1HG PRO 4 0.560 -0.822 4.437 40 HG3 PRO 4 2HG PRO 4 0.768 -2.328 5.355 41 HD2 PRO 4 1HD PRO 4 2.370 -1.763 3.304 42 HD3 PRO 4 2HD PRO 4 1.824 -3.423 3.573 43 H GLN 5 H GLN 5 0.180 -0.044 1.911 44 HA GLN 5 HA GLN 5 -2.427 1.058 1.100 45 HB2 GLN 5 1HB GLN 5 -1.419 3.228 1.298 46 HB3 GLN 5 2HB GLN 5 -1.000 2.306 2.735 47 HG2 GLN 5 1HG GLN 5 1.209 2.659 2.323 48 HG3 GLN 5 2HG GLN 5 1.074 1.811 0.792 49 HE21 GLN 5 2HE2 GLN 5 -0.740 3.765 -0.472 50 HE22 GLN 5 1HE2 GLN 5 0.180 5.172 -0.741 51 H GLN 6 H GLN 6 -1.828 -0.690 -0.685 52 HA GLN 6 HA GLN 6 -0.252 0.426 -2.858 53 HB2 GLN 6 1HB GLN 6 -1.286 -1.646 -4.061 54 HB3 GLN 6 2HB GLN 6 -0.094 -1.915 -2.790 55 HG2 GLN 6 1HG GLN 6 -2.103 -3.393 -2.579 56 HG3 GLN 6 2HG GLN 6 -1.845 -2.378 -1.167 57 HE21 GLN 6 2HE2 GLN 6 -3.485 -0.861 -0.625 58 HE22 GLN 6 1HE2 GLN 6 -4.912 -0.671 -1.532 59 H PHE 7 H PHE 7 -2.424 2.000 -1.882 60 HA PHE 7 HA PHE 7 -4.673 1.714 -3.618 61 HB2 PHE 7 1HB PHE 7 -3.820 4.106 -1.978 62 HB3 PHE 7 2HB PHE 7 -5.410 3.853 -2.695 63 HD1 PHE 7 HD2 PHE 7 -6.420 1.382 -2.126 64 HD2 PHE 7 HD1 PHE 7 -3.629 3.582 0.292 65 HE1 PHE 7 HE2 PHE 7 -7.110 0.077 -0.136 66 HE2 PHE 7 HE1 PHE 7 -4.326 2.280 2.279 67 HZ PHE 7 HZ PHE 7 -6.069 0.529 2.068 68 H PHE 8 H PHE 8 -2.425 1.678 -5.202 69 HA PHE 8 HA PHE 8 -2.007 4.326 -6.346 70 HB2 PHE 8 1HB PHE 8 -0.976 1.600 -7.169 71 HB3 PHE 8 2HB PHE 8 -0.492 3.130 -7.899 72 HD1 PHE 8 HD2 PHE 8 0.379 4.973 -6.251 73 HD2 PHE 8 HD1 PHE 8 0.213 0.784 -5.310 74 HE1 PHE 8 HE2 PHE 8 2.056 5.309 -4.455 75 HE2 PHE 8 HE1 PHE 8 1.890 1.122 -3.516 76 HZ PHE 8 HZ PHE 8 2.810 3.384 -3.088 77 H GLY 9 H GLY 9 -4.609 2.622 -6.423 78 HA2 GLY 9 1HA GLY 9 -5.168 1.867 -9.062 79 HA3 GLY 9 2HA GLY 9 -6.372 2.360 -7.876 80 H LEU 10 H LEU 10 -4.964 5.011 -7.589 81 HA LEU 10 HA LEU 10 -6.497 6.426 -9.544 82 HB2 LEU 10 1HB LEU 10 -5.435 8.442 -8.578 83 HB3 LEU 10 2HB LEU 10 -6.121 7.386 -7.348 84 HG LEU 10 HG LEU 10 -3.553 6.380 -7.505 85 HD11 LEU 10 1HD1 LEU 10 -2.815 8.146 -9.055 86 HD12 LEU 10 2HD1 LEU 10 -2.021 8.330 -7.492 87 HD13 LEU 10 3HD1 LEU 10 -3.368 9.382 -7.926 88 HD21 LEU 10 3HD2 LEU 10 -4.747 6.980 -5.433 89 HD22 LEU 10 1HD2 LEU 10 -4.490 8.692 -5.772 90 HD23 LEU 10 2HD2 LEU 10 -3.114 7.645 -5.425 91 H MET 11 H MET 11 -3.100 5.552 -9.203 92 HA MET 11 HA MET 11 -2.216 7.126 -11.440 93 HB2 MET 11 1HB MET 11 -0.701 6.470 -9.592 94 HB3 MET 11 2HB MET 11 -0.867 4.783 -10.076 95 HG2 MET 11 1HG MET 11 0.086 5.292 -12.277 96 HG3 MET 11 2HG MET 11 0.195 7.001 -11.854 97 HE1 MET 11 3HE MET 11 2.322 7.961 -11.310 98 HE2 MET 11 1HE MET 11 3.246 7.461 -9.886 99 HE3 MET 11 2HE MET 11 1.538 7.868 -9.735 Start of MODEL 23 1 H1 ARG 1 1H ARG 1 3.051 2.663 5.247 2 H2 ARG 1 2H ARG 1 3.064 1.409 6.395 3 H3 ARG 1 3H ARG 1 2.035 1.320 5.046 4 HA ARG 1 HA ARG 1 4.952 1.504 4.698 5 HB2 ARG 1 1HB ARG 1 3.361 -0.730 5.801 6 HB3 ARG 1 2HB ARG 1 4.303 -1.206 4.399 7 HG2 ARG 1 1HG ARG 1 6.316 -0.107 5.560 8 HG3 ARG 1 2HG ARG 1 5.307 -0.060 7.007 9 HD2 ARG 1 1HD ARG 1 4.953 -2.503 6.814 10 HD3 ARG 1 2HD ARG 1 5.998 -2.535 5.398 11 HE ARG 1 HE ARG 1 6.845 -2.479 8.131 12 HH11 ARG 1 1HH2 ARG 1 7.573 -1.305 4.956 13 HH12 ARG 1 2HH2 ARG 1 9.278 -1.196 5.240 14 HH21 ARG 1 1HH1 ARG 1 9.075 -2.313 8.515 15 HH22 ARG 1 2HH1 ARG 1 10.128 -1.756 7.256 16 HA PRO 2 HA PRO 2 3.846 1.577 0.472 17 HB2 PRO 2 1HB PRO 2 5.647 -0.130 -0.726 18 HB3 PRO 2 2HB PRO 2 6.071 1.473 -0.095 19 HG2 PRO 2 1HG PRO 2 6.426 -1.203 1.178 20 HG3 PRO 2 2HG PRO 2 7.548 0.168 1.106 21 HD2 PRO 2 1HD PRO 2 6.076 -0.334 3.311 22 HD3 PRO 2 2HD PRO 2 6.461 1.324 2.818 23 H LYS 3 H LYS 3 3.749 -1.571 2.002 24 HA LYS 3 HA LYS 3 2.450 -2.839 -0.250 25 HB2 LYS 3 1HB LYS 3 2.100 -4.345 2.210 26 HB3 LYS 3 2HB LYS 3 3.002 -4.775 0.765 27 HG2 LYS 3 1HG LYS 3 4.848 -3.239 1.628 28 HG3 LYS 3 2HG LYS 3 3.963 -3.208 3.157 29 HD2 LYS 3 1HD LYS 3 4.026 -5.720 3.167 30 HD3 LYS 3 2HD LYS 3 5.051 -5.654 1.734 31 HE2 LYS 3 1HE LYS 3 6.608 -4.147 3.101 32 HE3 LYS 3 2HE LYS 3 5.680 -4.659 4.512 33 HZ1 LYS 3 3HZ LYS 3 7.786 -5.987 3.580 34 HZ2 LYS 3 1HZ LYS 3 6.547 -6.779 2.736 35 HZ3 LYS 3 2HZ LYS 3 6.517 -6.725 4.433 36 HA PRO 4 HA PRO 4 -1.395 -2.682 2.664 37 HB2 PRO 4 1HB PRO 4 -1.357 -0.672 4.585 38 HB3 PRO 4 2HB PRO 4 -0.923 -2.364 4.901 39 HG2 PRO 4 1HG PRO 4 0.859 -0.035 4.336 40 HG3 PRO 4 2HG PRO 4 1.038 -1.328 5.539 41 HD2 PRO 4 1HD PRO 4 2.410 -1.388 3.244 42 HD3 PRO 4 2HD PRO 4 1.785 -2.881 3.957 43 H GLN 5 H GLN 5 0.430 0.197 1.850 44 HA GLN 5 HA GLN 5 -1.992 1.673 1.060 45 HB2 GLN 5 1HB GLN 5 0.927 2.439 1.267 46 HB3 GLN 5 2HB GLN 5 -0.290 3.494 0.548 47 HG2 GLN 5 1HG GLN 5 -0.535 2.331 3.328 48 HG3 GLN 5 2HG GLN 5 0.161 3.915 2.999 49 HE21 GLN 5 2HE2 GLN 5 -1.645 4.673 0.840 50 HE22 GLN 5 1HE2 GLN 5 -3.182 4.912 1.540 51 H GLN 6 H GLN 6 -1.820 -0.476 -0.458 52 HA GLN 6 HA GLN 6 -0.334 0.062 -2.897 53 HB2 GLN 6 1HB GLN 6 -1.812 -1.958 -3.683 54 HB3 GLN 6 2HB GLN 6 -0.522 -2.249 -2.519 55 HG2 GLN 6 1HG GLN 6 -2.668 -3.346 -1.883 56 HG3 GLN 6 2HG GLN 6 -2.108 -2.199 -0.673 57 HE21 GLN 6 2HE2 GLN 6 -3.395 -0.304 -0.292 58 HE22 GLN 6 1HE2 GLN 6 -4.891 -0.043 -1.060 59 H PHE 7 H PHE 7 -2.578 1.692 -1.585 60 HA PHE 7 HA PHE 7 -4.746 1.686 -3.442 61 HB2 PHE 7 1HB PHE 7 -3.914 3.496 -1.185 62 HB3 PHE 7 2HB PHE 7 -5.267 3.913 -2.232 63 HD1 PHE 7 HD2 PHE 7 -7.091 2.086 -2.579 64 HD2 PHE 7 HD1 PHE 7 -4.263 2.054 0.651 65 HE1 PHE 7 HE2 PHE 7 -8.578 0.573 -1.293 66 HE2 PHE 7 HE1 PHE 7 -5.745 0.538 1.936 67 HZ PHE 7 HZ PHE 7 -7.905 -0.199 0.965 68 H PHE 8 H PHE 8 -1.806 2.303 -4.280 69 HA PHE 8 HA PHE 8 -1.926 5.014 -5.240 70 HB2 PHE 8 1HB PHE 8 -0.075 2.728 -5.978 71 HB3 PHE 8 2HB PHE 8 0.115 4.393 -6.519 72 HD1 PHE 8 HD1 PHE 8 0.251 6.232 -4.706 73 HD2 PHE 8 HD2 PHE 8 0.837 2.052 -3.908 74 HE1 PHE 8 HE1 PHE 8 1.478 6.800 -2.625 75 HE2 PHE 8 HE2 PHE 8 2.056 2.620 -1.826 76 HZ PHE 8 HZ PHE 8 2.383 4.994 -1.187 77 H GLY 9 H GLY 9 -4.184 3.379 -5.983 78 HA2 GLY 9 1HA GLY 9 -4.023 2.450 -8.651 79 HA3 GLY 9 2HA GLY 9 -5.501 2.889 -7.802 80 H LEU 10 H LEU 10 -3.442 5.471 -7.616 81 HA LEU 10 HA LEU 10 -5.006 7.082 -9.372 82 HB2 LEU 10 1HB LEU 10 -2.486 7.523 -7.777 83 HB3 LEU 10 2HB LEU 10 -3.069 8.760 -8.886 84 HG LEU 10 HG LEU 10 -3.857 9.013 -6.485 85 HD11 LEU 10 1HD1 LEU 10 -5.117 9.782 -8.689 86 HD12 LEU 10 2HD1 LEU 10 -5.905 9.903 -7.121 87 HD13 LEU 10 3HD1 LEU 10 -6.290 8.563 -8.195 88 HD21 LEU 10 3HD2 LEU 10 -5.456 7.487 -5.587 89 HD22 LEU 10 1HD2 LEU 10 -4.169 6.478 -6.247 90 HD23 LEU 10 2HD2 LEU 10 -5.673 6.685 -7.142 91 H MET 11 H MET 11 -1.809 5.609 -9.565 92 HA MET 11 HA MET 11 -1.202 6.767 -12.133 93 HB2 MET 11 1HB MET 11 0.092 4.607 -10.464 94 HB3 MET 11 2HB MET 11 0.708 5.104 -12.042 95 HG2 MET 11 1HG MET 11 1.005 7.390 -11.265 96 HG3 MET 11 2HG MET 11 0.245 6.998 -9.724 97 HE1 MET 11 3HE MET 11 3.195 4.696 -11.675 98 HE2 MET 11 1HE MET 11 4.325 6.021 -11.371 99 HE3 MET 11 2HE MET 11 2.819 6.325 -12.230 Start of MODEL 24 1 H1 ARG 1 1H ARG 1 2.047 0.355 5.816 2 H2 ARG 1 2H ARG 1 1.969 1.723 4.813 3 H3 ARG 1 3H ARG 1 2.837 1.785 6.272 4 HA ARG 1 HA ARG 1 4.599 1.409 4.994 5 HB2 ARG 1 1HB ARG 1 3.306 -1.101 5.785 6 HB3 ARG 1 2HB ARG 1 4.316 -1.342 4.372 7 HG2 ARG 1 1HG ARG 1 6.165 -0.113 5.692 8 HG3 ARG 1 2HG ARG 1 5.140 -0.370 7.107 9 HD2 ARG 1 1HD ARG 1 5.091 -2.809 6.565 10 HD3 ARG 1 2HD ARG 1 6.214 -2.508 5.244 11 HE ARG 1 HE ARG 1 7.518 -1.455 7.382 12 HH11 ARG 1 1HH2 ARG 1 5.922 -4.463 6.776 13 HH12 ARG 1 2HH2 ARG 1 6.944 -5.378 7.832 14 HH21 ARG 1 1HH1 ARG 1 8.865 -2.648 8.770 15 HH22 ARG 1 2HH1 ARG 1 8.610 -4.349 8.965 16 HA PRO 2 HA PRO 2 4.024 1.497 0.590 17 HB2 PRO 2 1HB PRO 2 5.882 -0.802 0.132 18 HB3 PRO 2 2HB PRO 2 5.976 0.864 -0.477 19 HG2 PRO 2 1HG PRO 2 7.603 0.037 1.441 20 HG3 PRO 2 2HG PRO 2 6.899 1.666 1.493 21 HD2 PRO 2 1HD PRO 2 6.069 -0.790 3.023 22 HD3 PRO 2 2HD PRO 2 6.239 0.884 3.590 23 H LYS 3 H LYS 3 3.663 -1.658 2.079 24 HA LYS 3 HA LYS 3 2.327 -2.806 -0.224 25 HB2 LYS 3 1HB LYS 3 1.862 -4.377 2.177 26 HB3 LYS 3 2HB LYS 3 2.746 -4.810 0.725 27 HG2 LYS 3 1HG LYS 3 3.931 -3.118 2.928 28 HG3 LYS 3 2HG LYS 3 4.067 -4.862 2.870 29 HD2 LYS 3 1HD LYS 3 5.073 -4.647 0.570 30 HD3 LYS 3 2HD LYS 3 5.115 -2.904 0.811 31 HE2 LYS 3 1HE LYS 3 7.278 -3.790 1.426 32 HE3 LYS 3 2HE LYS 3 6.454 -3.296 2.904 33 HZ1 LYS 3 3HZ LYS 3 6.581 -5.361 3.652 34 HZ2 LYS 3 1HZ LYS 3 7.444 -5.816 2.266 35 HZ3 LYS 3 2HZ LYS 3 5.752 -5.948 2.290 36 HA PRO 4 HA PRO 4 -1.545 -2.582 2.659 37 HB2 PRO 4 1HB PRO 4 -1.437 -0.540 4.570 38 HB3 PRO 4 2HB PRO 4 -1.149 -2.259 4.903 39 HG2 PRO 4 1HG PRO 4 0.821 -0.075 4.410 40 HG3 PRO 4 2HG PRO 4 0.878 -1.400 5.588 41 HD2 PRO 4 1HD PRO 4 2.305 -1.516 3.335 42 HD3 PRO 4 2HD PRO 4 1.547 -2.973 3.987 43 H GLN 5 H GLN 5 0.381 0.240 1.863 44 HA GLN 5 HA GLN 5 -1.988 1.764 0.999 45 HB2 GLN 5 1HB GLN 5 0.938 2.451 1.319 46 HB3 GLN 5 2HB GLN 5 -0.179 3.512 0.461 47 HG2 GLN 5 1HG GLN 5 -0.671 2.513 3.274 48 HG3 GLN 5 2HG GLN 5 0.117 4.048 2.918 49 HE21 GLN 5 2HE2 GLN 5 -1.526 4.705 0.569 50 HE22 GLN 5 1HE2 GLN 5 -3.087 5.057 1.153 51 H GLN 6 H GLN 6 -1.817 -0.440 -0.441 52 HA GLN 6 HA GLN 6 -0.281 0.001 -2.865 53 HB2 GLN 6 1HB GLN 6 -1.731 -2.027 -3.620 54 HB3 GLN 6 2HB GLN 6 -0.510 -2.287 -2.378 55 HG2 GLN 6 1HG GLN 6 -2.722 -3.332 -1.835 56 HG3 GLN 6 2HG GLN 6 -2.182 -2.177 -0.624 57 HE21 GLN 6 2HE2 GLN 6 -3.476 -0.312 -0.261 58 HE22 GLN 6 1HE2 GLN 6 -4.923 -0.010 -1.105 59 H PHE 7 H PHE 7 -2.477 1.761 -1.699 60 HA PHE 7 HA PHE 7 -4.610 1.724 -3.601 61 HB2 PHE 7 1HB PHE 7 -3.755 3.707 -1.499 62 HB3 PHE 7 2HB PHE 7 -5.136 3.982 -2.557 63 HD1 PHE 7 HD2 PHE 7 -6.836 1.950 -2.732 64 HD2 PHE 7 HD1 PHE 7 -4.118 2.589 0.532 65 HE1 PHE 7 HE2 PHE 7 -8.253 0.532 -1.272 66 HE2 PHE 7 HE1 PHE 7 -5.533 1.170 1.990 67 HZ PHE 7 HZ PHE 7 -7.603 0.143 1.088 68 H PHE 8 H PHE 8 -1.636 2.130 -4.350 69 HA PHE 8 HA PHE 8 -1.521 4.758 -5.505 70 HB2 PHE 8 1HB PHE 8 0.171 2.282 -5.886 71 HB3 PHE 8 2HB PHE 8 0.497 3.814 -6.694 72 HD1 PHE 8 HD2 PHE 8 0.846 5.899 -5.261 73 HD2 PHE 8 HD1 PHE 8 0.860 1.918 -3.644 74 HE1 PHE 8 HE2 PHE 8 2.028 6.723 -3.243 75 HE2 PHE 8 HE1 PHE 8 2.043 2.741 -1.626 76 HZ PHE 8 HZ PHE 8 2.627 5.145 -1.425 77 H GLY 9 H GLY 9 -3.546 2.420 -6.235 78 HA2 GLY 9 1HA GLY 9 -3.260 1.798 -8.945 79 HA3 GLY 9 2HA GLY 9 -4.796 1.873 -8.086 80 H LEU 10 H LEU 10 -4.135 4.768 -7.411 81 HA LEU 10 HA LEU 10 -5.466 5.907 -9.703 82 HB2 LEU 10 1HB LEU 10 -4.988 8.094 -8.282 83 HB3 LEU 10 2HB LEU 10 -6.220 6.946 -7.772 84 HG LEU 10 HG LEU 10 -4.693 5.918 -6.185 85 HD11 LEU 10 1HD1 LEU 10 -2.409 7.108 -5.884 86 HD12 LEU 10 2HD1 LEU 10 -2.672 7.732 -7.511 87 HD13 LEU 10 3HD1 LEU 10 -2.574 5.995 -7.236 88 HD21 LEU 10 3HD2 LEU 10 -4.763 8.945 -6.116 89 HD22 LEU 10 1HD2 LEU 10 -4.173 7.971 -4.769 90 HD23 LEU 10 2HD2 LEU 10 -5.849 7.822 -5.298 91 H MET 11 H MET 11 -2.288 5.180 -9.055 92 HA MET 11 HA MET 11 -1.046 7.513 -10.215 93 HB2 MET 11 1HB MET 11 0.131 6.097 -8.566 94 HB3 MET 11 2HB MET 11 0.086 4.750 -9.702 95 HG2 MET 11 1HG MET 11 1.424 6.010 -11.311 96 HG3 MET 11 2HG MET 11 1.401 7.425 -10.258 97 HE1 MET 11 3HE MET 11 5.076 6.308 -10.049 98 HE2 MET 11 1HE MET 11 3.887 7.453 -10.685 99 HE3 MET 11 2HE MET 11 4.092 5.877 -11.446 Start of MODEL 25 1 H1 ARG 1 1H ARG 1 2.226 0.491 5.643 2 H2 ARG 1 2H ARG 1 2.035 1.859 4.653 3 H3 ARG 1 3H ARG 1 2.950 1.960 6.081 4 HA ARG 1 HA ARG 1 4.675 1.709 4.710 5 HB2 ARG 1 1HB ARG 1 3.619 -0.854 5.636 6 HB3 ARG 1 2HB ARG 1 4.523 -1.075 4.152 7 HG2 ARG 1 1HG ARG 1 6.402 0.276 5.269 8 HG3 ARG 1 2HG ARG 1 5.506 0.059 6.770 9 HD2 ARG 1 1HD ARG 1 6.265 -2.267 4.981 10 HD3 ARG 1 2HD ARG 1 7.310 -1.686 6.276 11 HE ARG 1 HE ARG 1 4.932 -3.256 6.589 12 HH11 ARG 1 1HH2 ARG 1 6.890 -0.769 7.990 13 HH12 ARG 1 2HH2 ARG 1 6.401 -1.110 9.617 14 HH21 ARG 1 1HH1 ARG 1 4.286 -3.707 8.720 15 HH22 ARG 1 2HH1 ARG 1 4.927 -2.774 10.030 16 HA PRO 2 HA PRO 2 3.907 1.655 0.328 17 HB2 PRO 2 1HB PRO 2 5.877 -0.548 -0.145 18 HB3 PRO 2 2HB PRO 2 5.841 1.096 -0.815 19 HG2 PRO 2 1HG PRO 2 7.600 0.424 1.057 20 HG3 PRO 2 2HG PRO 2 6.825 2.022 1.062 21 HD2 PRO 2 1HD PRO 2 6.212 -0.376 2.773 22 HD3 PRO 2 2HD PRO 2 6.275 1.343 3.217 23 H LYS 3 H LYS 3 3.835 -1.478 1.922 24 HA LYS 3 HA LYS 3 2.491 -2.787 -0.276 25 HB2 LYS 3 1HB LYS 3 2.232 -4.306 2.175 26 HB3 LYS 3 2HB LYS 3 3.162 -4.691 0.734 27 HG2 LYS 3 1HG LYS 3 4.943 -3.087 1.618 28 HG3 LYS 3 2HG LYS 3 4.047 -3.095 3.134 29 HD2 LYS 3 1HD LYS 3 5.058 -5.595 1.751 30 HD3 LYS 3 2HD LYS 3 5.915 -4.776 3.054 31 HE2 LYS 3 1HE LYS 3 4.704 -6.441 4.186 32 HE3 LYS 3 2HE LYS 3 3.678 -5.022 4.375 33 HZ1 LYS 3 3HZ LYS 3 3.060 -6.296 1.947 34 HZ2 LYS 3 1HZ LYS 3 2.067 -6.066 3.303 35 HZ3 LYS 3 2HZ LYS 3 3.036 -7.456 3.187 36 HA PRO 4 HA PRO 4 -1.305 -2.704 2.710 37 HB2 PRO 4 1HB PRO 4 -1.260 -0.673 4.618 38 HB3 PRO 4 2HB PRO 4 -0.824 -2.362 4.938 39 HG2 PRO 4 1HG PRO 4 0.949 -0.034 4.349 40 HG3 PRO 4 2HG PRO 4 1.148 -1.329 5.547 41 HD2 PRO 4 1HD PRO 4 2.493 -1.383 3.240 42 HD3 PRO 4 2HD PRO 4 1.871 -2.878 3.949 43 H GLN 5 H GLN 5 0.448 0.210 1.854 44 HA GLN 5 HA GLN 5 -2.024 1.619 1.078 45 HB2 GLN 5 1HB GLN 5 0.865 2.450 1.381 46 HB3 GLN 5 2HB GLN 5 -0.301 3.467 0.535 47 HG2 GLN 5 1HG GLN 5 -0.822 2.400 3.314 48 HG3 GLN 5 2HG GLN 5 0.006 3.932 3.037 49 HE21 GLN 5 2HE2 GLN 5 -1.519 4.778 0.713 50 HE22 GLN 5 1HE2 GLN 5 -3.103 5.114 1.241 51 H GLN 6 H GLN 6 -1.820 -0.512 -0.450 52 HA GLN 6 HA GLN 6 -0.359 0.099 -2.895 53 HB2 GLN 6 1HB GLN 6 -1.747 -1.970 -3.693 54 HB3 GLN 6 2HB GLN 6 -0.439 -2.220 -2.539 55 HG2 GLN 6 1HG GLN 6 -2.539 -3.415 -1.903 56 HG3 GLN 6 2HG GLN 6 -2.014 -2.261 -0.684 57 HE21 GLN 6 2HE2 GLN 6 -3.403 -0.482 -0.213 58 HE22 GLN 6 1HE2 GLN 6 -4.908 -0.255 -0.976 59 H PHE 7 H PHE 7 -2.688 1.592 -1.536 60 HA PHE 7 HA PHE 7 -4.815 1.530 -3.443 61 HB2 PHE 7 1HB PHE 7 -4.162 3.435 -1.197 62 HB3 PHE 7 2HB PHE 7 -5.626 3.531 -2.176 63 HD1 PHE 7 HD2 PHE 7 -6.915 1.203 -2.447 64 HD2 PHE 7 HD1 PHE 7 -4.270 2.196 0.788 65 HE1 PHE 7 HE2 PHE 7 -7.988 -0.531 -1.035 66 HE2 PHE 7 HE1 PHE 7 -5.342 0.460 2.198 67 HZ PHE 7 HZ PHE 7 -7.201 -0.902 1.286 68 H PHE 8 H PHE 8 -2.285 2.010 -4.681 69 HA PHE 8 HA PHE 8 -2.118 4.842 -5.293 70 HB2 PHE 8 1HB PHE 8 -0.674 2.435 -6.425 71 HB3 PHE 8 2HB PHE 8 -0.359 4.102 -6.911 72 HD1 PHE 8 HD2 PHE 8 0.167 5.800 -5.007 73 HD2 PHE 8 HD1 PHE 8 0.447 1.537 -4.558 74 HE1 PHE 8 HE2 PHE 8 1.653 6.104 -3.046 75 HE2 PHE 8 HE1 PHE 8 1.934 1.842 -2.597 76 HZ PHE 8 HZ PHE 8 2.538 4.125 -1.842 77 H GLY 9 H GLY 9 -4.537 3.079 -5.967 78 HA2 GLY 9 1HA GLY 9 -4.851 2.591 -8.655 79 HA3 GLY 9 2HA GLY 9 -6.152 3.172 -7.619 80 H LEU 10 H LEU 10 -4.454 5.634 -7.068 81 HA LEU 10 HA LEU 10 -5.602 7.307 -9.056 82 HB2 LEU 10 1HB LEU 10 -5.304 8.147 -6.822 83 HB3 LEU 10 2HB LEU 10 -3.581 7.784 -6.855 84 HG LEU 10 HG LEU 10 -3.219 9.454 -8.580 85 HD11 LEU 10 1HD1 LEU 10 -5.170 9.430 -9.916 86 HD12 LEU 10 2HD1 LEU 10 -5.263 10.984 -9.094 87 HD13 LEU 10 3HD1 LEU 10 -6.233 9.627 -8.522 88 HD21 LEU 10 3HD2 LEU 10 -3.752 11.459 -7.277 89 HD22 LEU 10 1HD2 LEU 10 -3.243 10.159 -6.200 90 HD23 LEU 10 2HD2 LEU 10 -4.954 10.559 -6.354 91 H MET 11 H MET 11 -2.337 6.087 -8.418 92 HA MET 11 HA MET 11 -1.163 7.536 -10.618 93 HB2 MET 11 1HB MET 11 0.071 6.852 -8.529 94 HB3 MET 11 2HB MET 11 -0.002 5.187 -9.110 95 HG2 MET 11 1HG MET 11 1.170 5.851 -11.176 96 HG3 MET 11 2HG MET 11 1.242 7.517 -10.598 97 HE1 MET 11 3HE MET 11 4.911 6.174 -10.393 98 HE2 MET 11 1HE MET 11 3.859 7.459 -11.005 99 HE3 MET 11 2HE MET 11 3.659 5.805 -11.576 Start of MODEL 26 1 H1 ARG 1 1H ARG 1 1.863 0.410 5.630 2 H2 ARG 1 2H ARG 1 1.860 1.843 4.715 3 H3 ARG 1 3H ARG 1 2.628 1.800 6.230 4 HA ARG 1 HA ARG 1 4.450 1.548 4.974 5 HB2 ARG 1 1HB ARG 1 3.232 -0.982 5.784 6 HB3 ARG 1 2HB ARG 1 4.260 -1.234 4.385 7 HG2 ARG 1 1HG ARG 1 6.062 0.078 5.695 8 HG3 ARG 1 2HG ARG 1 5.031 -0.178 7.104 9 HD2 ARG 1 1HD ARG 1 5.023 -2.672 6.381 10 HD3 ARG 1 2HD ARG 1 6.406 -2.239 5.381 11 HE ARG 1 HE ARG 1 7.217 -1.286 7.738 12 HH11 ARG 1 1HH2 ARG 1 5.636 -4.262 6.912 13 HH12 ARG 1 2HH2 ARG 1 6.309 -5.145 8.241 14 HH21 ARG 1 1HH1 ARG 1 8.106 -2.453 9.478 15 HH22 ARG 1 2HH1 ARG 1 7.698 -4.123 9.692 16 HA PRO 2 HA PRO 2 4.062 1.570 0.550 17 HB2 PRO 2 1HB PRO 2 5.979 -0.702 0.213 18 HB3 PRO 2 2HB PRO 2 6.058 0.950 -0.436 19 HG2 PRO 2 1HG PRO 2 7.628 0.203 1.569 20 HG3 PRO 2 2HG PRO 2 6.907 1.823 1.528 21 HD2 PRO 2 1HD PRO 2 6.074 -0.567 3.151 22 HD3 PRO 2 2HD PRO 2 6.160 1.143 3.620 23 H LYS 3 H LYS 3 3.761 -1.601 2.049 24 HA LYS 3 HA LYS 3 2.525 -2.795 -0.274 25 HB2 LYS 3 1HB LYS 3 2.085 -4.377 2.115 26 HB3 LYS 3 2HB LYS 3 3.072 -4.749 0.710 27 HG2 LYS 3 1HG LYS 3 4.863 -3.252 1.711 28 HG3 LYS 3 2HG LYS 3 3.887 -3.210 3.180 29 HD2 LYS 3 1HD LYS 3 4.048 -5.605 3.440 30 HD3 LYS 3 2HD LYS 3 4.810 -5.775 1.860 31 HE2 LYS 3 1HE LYS 3 6.759 -4.503 2.639 32 HE3 LYS 3 2HE LYS 3 5.997 -4.280 4.215 33 HZ1 LYS 3 3HZ LYS 3 7.655 -6.247 3.764 34 HZ2 LYS 3 1HZ LYS 3 6.253 -7.007 3.186 35 HZ3 LYS 3 2HZ LYS 3 6.313 -6.442 4.789 36 HA PRO 4 HA PRO 4 -1.437 -2.728 2.481 37 HB2 PRO 4 1HB PRO 4 -1.483 -0.809 4.486 38 HB3 PRO 4 2HB PRO 4 -1.040 -2.507 4.746 39 HG2 PRO 4 1HG PRO 4 0.734 -0.144 4.319 40 HG3 PRO 4 2HG PRO 4 0.883 -1.461 5.498 41 HD2 PRO 4 1HD PRO 4 2.341 -1.470 3.267 42 HD3 PRO 4 2HD PRO 4 1.676 -2.981 3.902 43 H GLN 5 H GLN 5 0.443 0.142 1.822 44 HA GLN 5 HA GLN 5 -1.911 1.722 1.060 45 HB2 GLN 5 1HB GLN 5 1.040 2.329 1.281 46 HB3 GLN 5 2HB GLN 5 -0.090 3.447 0.515 47 HG2 GLN 5 1HG GLN 5 -0.539 2.339 3.291 48 HG3 GLN 5 2HG GLN 5 0.357 3.829 3.002 49 HE21 GLN 5 2HE2 GLN 5 -1.873 3.703 0.541 50 HE22 GLN 5 1HE2 GLN 5 -3.145 4.569 1.270 51 H GLN 6 H GLN 6 -1.781 -0.476 -0.480 52 HA GLN 6 HA GLN 6 -0.381 0.128 -2.956 53 HB2 GLN 6 1HB GLN 6 -1.783 -1.927 -3.727 54 HB3 GLN 6 2HB GLN 6 -0.487 -2.185 -2.559 55 HG2 GLN 6 1HG GLN 6 -2.637 -3.338 -1.955 56 HG3 GLN 6 2HG GLN 6 -2.059 -2.225 -0.718 57 HE21 GLN 6 2HE2 GLN 6 -3.341 -0.334 -0.277 58 HE22 GLN 6 1HE2 GLN 6 -4.846 -0.053 -1.024 59 H PHE 7 H PHE 7 -2.571 1.729 -1.578 60 HA PHE 7 HA PHE 7 -4.819 1.694 -3.339 61 HB2 PHE 7 1HB PHE 7 -3.920 3.519 -1.123 62 HB3 PHE 7 2HB PHE 7 -5.315 3.921 -2.123 63 HD1 PHE 7 HD1 PHE 7 -7.144 2.086 -2.384 64 HD2 PHE 7 HD2 PHE 7 -4.179 2.074 0.718 65 HE1 PHE 7 HE1 PHE 7 -8.559 0.555 -1.035 66 HE2 PHE 7 HE2 PHE 7 -5.585 0.540 2.061 67 HZ PHE 7 HZ PHE 7 -7.777 -0.219 1.188 68 H PHE 8 H PHE 8 -1.994 2.244 -4.382 69 HA PHE 8 HA PHE 8 -2.037 4.949 -5.350 70 HB2 PHE 8 1HB PHE 8 -0.466 2.518 -6.249 71 HB3 PHE 8 2HB PHE 8 -0.212 4.153 -6.860 72 HD1 PHE 8 HD1 PHE 8 0.314 6.013 -5.171 73 HD2 PHE 8 HD2 PHE 8 0.556 1.834 -4.224 74 HE1 PHE 8 HE1 PHE 8 1.747 6.538 -3.217 75 HE2 PHE 8 HE2 PHE 8 1.987 2.359 -2.268 76 HZ PHE 8 HZ PHE 8 2.584 4.712 -1.765 77 H GLY 9 H GLY 9 -3.018 1.794 -6.540 78 HA2 GLY 9 1HA GLY 9 -4.341 1.159 -8.306 79 HA3 GLY 9 2HA GLY 9 -5.044 2.770 -8.211 80 H LEU 10 H LEU 10 -1.639 2.591 -8.703 81 HA LEU 10 HA LEU 10 -1.935 3.782 -11.332 82 HB2 LEU 10 1HB LEU 10 0.555 3.941 -11.262 83 HB3 LEU 10 2HB LEU 10 -0.241 4.727 -9.904 84 HG LEU 10 HG LEU 10 0.146 2.609 -8.568 85 HD11 LEU 10 1HD1 LEU 10 0.660 0.830 -9.934 86 HD12 LEU 10 2HD1 LEU 10 2.303 1.384 -9.637 87 HD13 LEU 10 3HD1 LEU 10 1.482 1.829 -11.130 88 HD21 LEU 10 3HD2 LEU 10 2.486 3.189 -8.093 89 HD22 LEU 10 1HD2 LEU 10 1.539 4.652 -8.368 90 HD23 LEU 10 2HD2 LEU 10 2.599 4.037 -9.637 91 H MET 11 H MET 11 -1.903 0.698 -10.172 92 HA MET 11 HA MET 11 -0.265 -0.591 -12.143 93 HB2 MET 11 1HB MET 11 -1.751 -2.629 -11.322 94 HB3 MET 11 2HB MET 11 -0.533 -1.929 -10.256 95 HG2 MET 11 1HG MET 11 -2.164 -0.661 -9.058 96 HG3 MET 11 2HG MET 11 -3.405 -0.986 -10.269 97 HE1 MET 11 3HE MET 11 -4.498 -2.832 -6.962 98 HE2 MET 11 1HE MET 11 -4.850 -1.522 -8.097 99 HE3 MET 11 2HE MET 11 -3.461 -1.408 -7.017 Start of MODEL 27 1 H1 ARG 1 1H ARG 1 1.902 1.758 4.449 2 H2 ARG 1 2H ARG 1 2.863 2.347 5.721 3 H3 ARG 1 3H ARG 1 2.247 0.765 5.779 4 HA ARG 1 HA ARG 1 4.642 1.713 4.625 5 HB2 ARG 1 1HB ARG 1 3.414 -0.704 5.710 6 HB3 ARG 1 2HB ARG 1 4.340 -1.096 4.275 7 HG2 ARG 1 1HG ARG 1 6.270 0.224 5.332 8 HG3 ARG 1 2HG ARG 1 5.326 0.195 6.820 9 HD2 ARG 1 1HD ARG 1 5.930 -2.338 5.275 10 HD3 ARG 1 2HD ARG 1 7.046 -1.696 6.478 11 HE ARG 1 HE ARG 1 4.585 -1.790 7.739 12 HH11 ARG 1 1HH2 ARG 1 6.716 -3.984 6.120 13 HH12 ARG 1 2HH2 ARG 1 6.247 -5.356 7.069 14 HH21 ARG 1 1HH1 ARG 1 3.966 -3.582 8.987 15 HH22 ARG 1 2HH1 ARG 1 4.693 -5.128 8.693 16 HA PRO 2 HA PRO 2 4.021 1.372 0.233 17 HB2 PRO 2 1HB PRO 2 5.846 -0.991 0.015 18 HB3 PRO 2 2HB PRO 2 5.940 0.586 -0.795 19 HG2 PRO 2 1HG PRO 2 7.594 -0.024 1.189 20 HG3 PRO 2 2HG PRO 2 6.921 1.612 1.033 21 HD2 PRO 2 1HD PRO 2 6.112 -0.586 2.918 22 HD3 PRO 2 2HD PRO 2 6.262 1.158 3.213 23 H LYS 3 H LYS 3 3.727 -1.655 2.020 24 HA LYS 3 HA LYS 3 2.331 -2.994 -0.120 25 HB2 LYS 3 1HB LYS 3 1.969 -4.370 2.403 26 HB3 LYS 3 2HB LYS 3 2.874 -4.875 0.982 27 HG2 LYS 3 1HG LYS 3 4.761 -3.400 1.750 28 HG3 LYS 3 2HG LYS 3 3.860 -3.120 3.236 29 HD2 LYS 3 1HD LYS 3 4.176 -5.284 4.018 30 HD3 LYS 3 2HD LYS 3 4.308 -5.971 2.402 31 HE2 LYS 3 1HE LYS 3 6.447 -4.055 3.251 32 HE3 LYS 3 2HE LYS 3 6.460 -5.669 3.964 33 HZ1 LYS 3 3HZ LYS 3 6.617 -4.933 1.105 34 HZ2 LYS 3 1HZ LYS 3 6.214 -6.502 1.605 35 HZ3 LYS 3 2HZ LYS 3 7.722 -5.840 2.023 36 HA PRO 4 HA PRO 4 -1.485 -2.578 2.800 37 HB2 PRO 4 1HB PRO 4 -1.375 -0.490 4.636 38 HB3 PRO 4 2HB PRO 4 -1.004 -2.181 5.018 39 HG2 PRO 4 1HG PRO 4 0.860 0.060 4.373 40 HG3 PRO 4 2HG PRO 4 1.000 -1.205 5.611 41 HD2 PRO 4 1HD PRO 4 2.353 -1.368 3.304 42 HD3 PRO 4 2HD PRO 4 1.699 -2.819 4.073 43 H GLN 5 H GLN 5 0.384 0.271 1.912 44 HA GLN 5 HA GLN 5 -2.034 1.709 1.035 45 HB2 GLN 5 1HB GLN 5 0.858 2.513 1.380 46 HB3 GLN 5 2HB GLN 5 -0.316 3.542 0.557 47 HG2 GLN 5 1HG GLN 5 -0.749 2.439 3.344 48 HG3 GLN 5 2HG GLN 5 -0.028 4.019 3.033 49 HE21 GLN 5 2HE2 GLN 5 -1.641 4.802 0.787 50 HE22 GLN 5 1HE2 GLN 5 -3.238 5.022 1.338 51 H GLN 6 H GLN 6 -1.818 -0.426 -0.482 52 HA GLN 6 HA GLN 6 -0.252 0.137 -2.870 53 HB2 GLN 6 1HB GLN 6 -1.669 -1.893 -3.724 54 HB3 GLN 6 2HB GLN 6 -0.418 -2.178 -2.517 55 HG2 GLN 6 1HG GLN 6 -2.578 -3.308 -1.969 56 HG3 GLN 6 2HG GLN 6 -2.066 -2.169 -0.729 57 HE21 GLN 6 2HE2 GLN 6 -3.401 -0.315 -0.346 58 HE22 GLN 6 1HE2 GLN 6 -4.873 -0.056 -1.162 59 H PHE 7 H PHE 7 -2.553 1.751 -1.644 60 HA PHE 7 HA PHE 7 -4.629 1.716 -3.602 61 HB2 PHE 7 1HB PHE 7 -3.950 3.682 -1.418 62 HB3 PHE 7 2HB PHE 7 -5.381 3.801 -2.443 63 HD1 PHE 7 HD1 PHE 7 -6.760 1.517 -2.662 64 HD2 PHE 7 HD2 PHE 7 -4.181 2.540 0.619 65 HE1 PHE 7 HE1 PHE 7 -7.953 -0.105 -1.218 66 HE2 PHE 7 HE2 PHE 7 -5.374 0.917 2.063 67 HZ PHE 7 HZ PHE 7 -7.262 -0.406 1.145 68 H PHE 8 H PHE 8 -1.585 2.493 -4.099 69 HA PHE 8 HA PHE 8 -1.783 5.133 -5.219 70 HB2 PHE 8 1HB PHE 8 0.321 2.978 -5.528 71 HB3 PHE 8 2HB PHE 8 0.465 4.614 -6.172 72 HD1 PHE 8 HD1 PHE 8 0.151 6.575 -4.492 73 HD2 PHE 8 HD2 PHE 8 0.984 2.530 -3.315 74 HE1 PHE 8 HE1 PHE 8 0.951 7.381 -2.288 75 HE2 PHE 8 HE2 PHE 8 1.780 3.332 -1.108 76 HZ PHE 8 HZ PHE 8 1.768 5.763 -0.598 77 H GLY 9 H GLY 9 -3.701 3.084 -6.164 78 HA2 GLY 9 1HA GLY 9 -3.113 2.132 -8.729 79 HA3 GLY 9 2HA GLY 9 -4.730 2.497 -8.135 80 H LEU 10 H LEU 10 -3.834 5.346 -7.626 81 HA LEU 10 HA LEU 10 -4.686 6.402 -10.141 82 HB2 LEU 10 1HB LEU 10 -3.676 8.600 -8.803 83 HB3 LEU 10 2HB LEU 10 -5.313 7.984 -8.612 84 HG LEU 10 HG LEU 10 -3.099 6.812 -6.931 85 HD11 LEU 10 1HD1 LEU 10 -2.794 9.166 -6.555 86 HD12 LEU 10 2HD1 LEU 10 -3.709 8.536 -5.186 87 HD13 LEU 10 3HD1 LEU 10 -4.535 9.435 -6.459 88 HD21 LEU 10 3HD2 LEU 10 -5.991 7.414 -6.251 89 HD22 LEU 10 1HD2 LEU 10 -4.897 6.309 -5.421 90 HD23 LEU 10 2HD2 LEU 10 -5.504 5.910 -7.027 91 H MET 11 H MET 11 -1.569 6.079 -8.513 92 HA MET 11 HA MET 11 -0.141 7.531 -10.570 93 HB2 MET 11 1HB MET 11 0.772 5.867 -8.218 94 HB3 MET 11 2HB MET 11 1.881 6.662 -9.334 95 HG2 MET 11 1HG MET 11 0.820 8.843 -8.816 96 HG3 MET 11 2HG MET 11 -0.246 8.036 -7.665 97 HE1 MET 11 3HE MET 11 0.802 10.204 -6.741 98 HE2 MET 11 1HE MET 11 2.238 10.226 -5.710 99 HE3 MET 11 2HE MET 11 0.792 9.361 -5.195 Start of MODEL 28 1 H1 ARG 1 1H ARG 1 2.810 2.127 5.930 2 H2 ARG 1 2H ARG 1 2.131 0.571 5.844 3 H3 ARG 1 3H ARG 1 1.922 1.662 4.560 4 HA ARG 1 HA ARG 1 4.630 1.497 4.895 5 HB2 ARG 1 1HB ARG 1 3.257 -0.938 5.776 6 HB3 ARG 1 2HB ARG 1 4.300 -1.283 4.413 7 HG2 ARG 1 1HG ARG 1 6.144 -0.031 5.711 8 HG3 ARG 1 2HG ARG 1 5.069 -0.161 7.107 9 HD2 ARG 1 1HD ARG 1 4.982 -2.599 6.827 10 HD3 ARG 1 2HD ARG 1 6.029 -2.490 5.416 11 HE ARG 1 HE ARG 1 7.243 -1.294 7.725 12 HH11 ARG 1 1HH2 ARG 1 6.455 -4.271 6.162 13 HH12 ARG 1 2HH2 ARG 1 7.739 -5.170 6.901 14 HH21 ARG 1 1HH1 ARG 1 8.933 -2.463 8.719 15 HH22 ARG 1 2HH1 ARG 1 9.149 -4.140 8.345 16 HA PRO 2 HA PRO 2 4.300 1.363 0.473 17 HB2 PRO 2 1HB PRO 2 6.033 -1.068 0.266 18 HB3 PRO 2 2HB PRO 2 6.244 0.535 -0.470 19 HG2 PRO 2 1HG PRO 2 7.746 -0.207 1.584 20 HG3 PRO 2 2HG PRO 2 7.128 1.454 1.463 21 HD2 PRO 2 1HD PRO 2 6.130 -0.805 3.177 22 HD3 PRO 2 2HD PRO 2 6.328 0.912 3.579 23 H LYS 3 H LYS 3 3.774 -1.735 2.073 24 HA LYS 3 HA LYS 3 2.429 -2.898 -0.208 25 HB2 LYS 3 1HB LYS 3 1.928 -4.397 2.222 26 HB3 LYS 3 2HB LYS 3 2.870 -4.861 0.812 27 HG2 LYS 3 1HG LYS 3 4.773 -3.482 1.742 28 HG3 LYS 3 2HG LYS 3 3.817 -3.277 3.210 29 HD2 LYS 3 1HD LYS 3 3.891 -5.584 3.727 30 HD3 LYS 3 2HD LYS 3 4.398 -6.027 2.099 31 HE2 LYS 3 1HE LYS 3 6.586 -5.141 2.428 32 HE3 LYS 3 2HE LYS 3 6.102 -4.296 3.898 33 HZ1 LYS 3 3HZ LYS 3 6.959 -6.996 3.554 34 HZ2 LYS 3 1HZ LYS 3 5.470 -6.916 4.365 35 HZ3 LYS 3 2HZ LYS 3 6.817 -6.082 4.979 36 HA PRO 4 HA PRO 4 -1.479 -2.561 2.593 37 HB2 PRO 4 1HB PRO 4 -1.404 -0.541 4.514 38 HB3 PRO 4 2HB PRO 4 -1.102 -2.257 4.842 39 HG2 PRO 4 1HG PRO 4 0.846 -0.046 4.383 40 HG3 PRO 4 2HG PRO 4 0.905 -1.375 5.559 41 HD2 PRO 4 1HD PRO 4 2.358 -1.453 3.302 42 HD3 PRO 4 2HD PRO 4 1.642 -2.925 3.969 43 H GLN 5 H GLN 5 0.463 0.232 1.748 44 HA GLN 5 HA GLN 5 -1.915 1.792 0.975 45 HB2 GLN 5 1HB GLN 5 1.024 2.465 1.179 46 HB3 GLN 5 2HB GLN 5 -0.154 3.555 0.447 47 HG2 GLN 5 1HG GLN 5 -0.496 2.413 3.227 48 HG3 GLN 5 2HG GLN 5 0.316 3.947 2.922 49 HE21 GLN 5 2HE2 GLN 5 -1.949 3.790 0.513 50 HE22 GLN 5 1HE2 GLN 5 -3.240 4.578 1.295 51 H GLN 6 H GLN 6 -1.764 -0.401 -0.536 52 HA GLN 6 HA GLN 6 -0.378 0.204 -3.029 53 HB2 GLN 6 1HB GLN 6 -1.778 -1.873 -3.775 54 HB3 GLN 6 2HB GLN 6 -0.451 -2.117 -2.640 55 HG2 GLN 6 1HG GLN 6 -2.544 -3.303 -1.959 56 HG3 GLN 6 2HG GLN 6 -1.994 -2.143 -0.760 57 HE21 GLN 6 2HE2 GLN 6 -3.344 -0.309 -0.315 58 HE22 GLN 6 1HE2 GLN 6 -4.868 -0.104 -1.037 59 H PHE 7 H PHE 7 -2.682 1.671 -1.569 60 HA PHE 7 HA PHE 7 -4.875 1.617 -3.397 61 HB2 PHE 7 1HB PHE 7 -4.140 3.439 -1.118 62 HB3 PHE 7 2HB PHE 7 -5.627 3.614 -2.051 63 HD1 PHE 7 HD2 PHE 7 -6.980 1.322 -2.387 64 HD2 PHE 7 HD1 PHE 7 -4.222 2.116 0.812 65 HE1 PHE 7 HE2 PHE 7 -8.039 -0.462 -1.029 66 HE2 PHE 7 HE1 PHE 7 -5.279 0.332 2.165 67 HZ PHE 7 HZ PHE 7 -7.186 -0.959 1.247 68 H PHE 8 H PHE 8 -2.424 2.180 -4.774 69 HA PHE 8 HA PHE 8 -2.411 5.047 -5.302 70 HB2 PHE 8 1HB PHE 8 -0.832 2.799 -6.570 71 HB3 PHE 8 2HB PHE 8 -0.608 4.518 -6.897 72 HD1 PHE 8 HD2 PHE 8 -0.369 6.027 -4.698 73 HD2 PHE 8 HD1 PHE 8 0.534 1.830 -4.925 74 HE1 PHE 8 HE2 PHE 8 1.092 6.233 -2.707 75 HE2 PHE 8 HE1 PHE 8 1.992 2.038 -2.930 76 HZ PHE 8 HZ PHE 8 2.274 4.240 -1.825 77 H GLY 9 H GLY 9 -4.763 3.266 -5.956 78 HA2 GLY 9 1HA GLY 9 -5.151 2.662 -8.583 79 HA3 GLY 9 2HA GLY 9 -6.412 3.391 -7.591 80 H LEU 10 H LEU 10 -4.807 5.850 -7.194 81 HA LEU 10 HA LEU 10 -5.630 7.224 -9.605 82 HB2 LEU 10 1HB LEU 10 -6.123 8.282 -7.504 83 HB3 LEU 10 2HB LEU 10 -4.454 8.132 -6.969 84 HG LEU 10 HG LEU 10 -3.731 9.688 -8.713 85 HD11 LEU 10 1HD1 LEU 10 -5.626 10.927 -9.954 86 HD12 LEU 10 2HD1 LEU 10 -6.652 9.574 -9.480 87 HD13 LEU 10 3HD1 LEU 10 -5.249 9.298 -10.511 88 HD21 LEU 10 3HD2 LEU 10 -4.574 10.527 -6.490 89 HD22 LEU 10 1HD2 LEU 10 -6.138 10.807 -7.258 90 HD23 LEU 10 2HD2 LEU 10 -4.718 11.701 -7.797 91 H MET 11 H MET 11 -4.325 7.429 -11.294 92 HA MET 11 HA MET 11 -1.485 6.864 -11.069 93 HB2 MET 11 1HB MET 11 -3.279 7.531 -13.407 94 HB3 MET 11 2HB MET 11 -1.544 7.255 -13.564 95 HG2 MET 11 1HG MET 11 -1.795 5.009 -12.603 96 HG3 MET 11 2HG MET 11 -3.520 5.287 -12.372 97 HE1 MET 11 3HE MET 11 -1.350 6.371 -15.724 98 HE2 MET 11 1HE MET 11 -1.142 4.678 -16.193 99 HE3 MET 11 2HE MET 11 -0.605 5.231 -14.608 Start of MODEL 29 1 H1 ARG 1 1H ARG 1 1.963 1.812 4.464 2 H2 ARG 1 2H ARG 1 2.916 2.191 5.819 3 H3 ARG 1 3H ARG 1 2.173 0.668 5.699 4 HA ARG 1 HA ARG 1 4.649 1.591 4.618 5 HB2 ARG 1 1HB ARG 1 3.367 -0.804 5.703 6 HB3 ARG 1 2HB ARG 1 4.303 -1.212 4.276 7 HG2 ARG 1 1HG ARG 1 6.231 0.113 5.376 8 HG3 ARG 1 2HG ARG 1 5.270 0.020 6.854 9 HD2 ARG 1 1HD ARG 1 5.196 -2.440 6.640 10 HD3 ARG 1 2HD ARG 1 6.160 -2.339 5.169 11 HE ARG 1 HE ARG 1 7.602 -1.021 7.162 12 HH11 ARG 1 1HH2 ARG 1 6.340 -4.176 6.501 13 HH12 ARG 1 2HH2 ARG 1 7.580 -5.007 7.380 14 HH21 ARG 1 1HH1 ARG 1 9.229 -2.104 8.316 15 HH22 ARG 1 2HH1 ARG 1 9.216 -3.833 8.408 16 HA PRO 2 HA PRO 2 3.967 1.278 0.244 17 HB2 PRO 2 1HB PRO 2 5.762 -1.094 -0.042 18 HB3 PRO 2 2HB PRO 2 5.871 0.499 -0.812 19 HG2 PRO 2 1HG PRO 2 7.533 -0.182 1.140 20 HG3 PRO 2 2HG PRO 2 6.884 1.466 1.031 21 HD2 PRO 2 1HD PRO 2 6.047 -0.769 2.862 22 HD3 PRO 2 2HD PRO 2 6.246 0.961 3.210 23 H LYS 3 H LYS 3 3.598 -1.732 2.024 24 HA LYS 3 HA LYS 3 2.159 -3.029 -0.130 25 HB2 LYS 3 1HB LYS 3 1.729 -4.423 2.370 26 HB3 LYS 3 2HB LYS 3 2.613 -4.954 0.951 27 HG2 LYS 3 1HG LYS 3 3.813 -3.112 3.022 28 HG3 LYS 3 2HG LYS 3 3.924 -4.857 3.114 29 HD2 LYS 3 1HD LYS 3 4.927 -4.832 0.789 30 HD3 LYS 3 2HD LYS 3 5.026 -3.079 0.927 31 HE2 LYS 3 1HE LYS 3 6.383 -3.336 2.988 32 HE3 LYS 3 2HE LYS 3 6.326 -5.087 2.786 33 HZ1 LYS 3 3HZ LYS 3 7.343 -4.761 0.569 34 HZ2 LYS 3 1HZ LYS 3 8.349 -4.292 1.851 35 HZ3 LYS 3 2HZ LYS 3 7.540 -3.114 0.933 36 HA PRO 4 HA PRO 4 -1.626 -2.487 2.805 37 HB2 PRO 4 1HB PRO 4 -1.425 -0.406 4.646 38 HB3 PRO 4 2HB PRO 4 -1.133 -2.115 5.025 39 HG2 PRO 4 1HG PRO 4 0.828 0.043 4.395 40 HG3 PRO 4 2HG PRO 4 0.915 -1.236 5.623 41 HD2 PRO 4 1HD PRO 4 2.264 -1.433 3.317 42 HD3 PRO 4 2HD PRO 4 1.554 -2.866 4.073 43 H GLN 5 H GLN 5 0.371 0.274 1.939 44 HA GLN 5 HA GLN 5 -1.970 1.809 1.000 45 HB2 GLN 5 1HB GLN 5 0.938 2.488 1.464 46 HB3 GLN 5 2HB GLN 5 -0.112 3.543 0.520 47 HG2 GLN 5 1HG GLN 5 -0.892 2.586 3.278 48 HG3 GLN 5 2HG GLN 5 0.079 4.038 3.041 49 HE21 GLN 5 2HE2 GLN 5 -1.919 3.696 0.357 50 HE22 GLN 5 1HE2 GLN 5 -3.194 4.708 0.854 51 H GLN 6 H GLN 6 -1.833 -0.350 -0.449 52 HA GLN 6 HA GLN 6 -0.173 0.050 -2.807 53 HB2 GLN 6 1HB GLN 6 -1.648 -1.935 -3.630 54 HB3 GLN 6 2HB GLN 6 -0.476 -2.238 -2.348 55 HG2 GLN 6 1HG GLN 6 -2.728 -3.227 -1.880 56 HG3 GLN 6 2HG GLN 6 -2.210 -2.080 -0.652 57 HE21 GLN 6 2HE2 GLN 6 -3.450 -0.163 -0.369 58 HE22 GLN 6 1HE2 GLN 6 -4.864 0.163 -1.257 59 H PHE 7 H PHE 7 -2.492 1.752 -1.649 60 HA PHE 7 HA PHE 7 -4.463 1.805 -3.716 61 HB2 PHE 7 1HB PHE 7 -3.829 3.645 -1.417 62 HB3 PHE 7 2HB PHE 7 -5.131 3.970 -2.561 63 HD1 PHE 7 HD2 PHE 7 -6.867 2.088 -2.947 64 HD2 PHE 7 HD1 PHE 7 -4.202 2.205 0.419 65 HE1 PHE 7 HE2 PHE 7 -8.352 0.530 -1.717 66 HE2 PHE 7 HE1 PHE 7 -5.687 0.644 1.649 67 HZ PHE 7 HZ PHE 7 -7.761 -0.192 0.582 68 H PHE 8 H PHE 8 -1.921 1.995 -4.863 69 HA PHE 8 HA PHE 8 -1.352 4.773 -5.469 70 HB2 PHE 8 1HB PHE 8 -0.239 2.236 -6.692 71 HB3 PHE 8 2HB PHE 8 0.397 3.864 -6.921 72 HD1 PHE 8 HD2 PHE 8 0.802 5.203 -4.631 73 HD2 PHE 8 HD1 PHE 8 0.757 0.923 -5.023 74 HE1 PHE 8 HE2 PHE 8 2.121 4.996 -2.542 75 HE2 PHE 8 HE1 PHE 8 2.076 0.718 -2.934 76 HZ PHE 8 HZ PHE 8 2.759 2.755 -1.694 77 H GLY 9 H GLY 9 -3.990 3.499 -6.173 78 HA2 GLY 9 1HA GLY 9 -4.204 3.108 -8.955 79 HA3 GLY 9 2HA GLY 9 -5.519 3.591 -7.889 80 H LEU 10 H LEU 10 -3.117 5.803 -7.453 81 HA LEU 10 HA LEU 10 -4.530 7.893 -8.779 82 HB2 LEU 10 1HB LEU 10 -1.871 7.699 -7.372 83 HB3 LEU 10 2HB LEU 10 -2.344 9.181 -8.197 84 HG LEU 10 HG LEU 10 -2.924 9.132 -5.746 85 HD11 LEU 10 1HD1 LEU 10 -4.853 10.360 -6.054 86 HD12 LEU 10 2HD1 LEU 10 -5.556 9.207 -7.184 87 HD13 LEU 10 3HD1 LEU 10 -4.297 10.318 -7.724 88 HD21 LEU 10 3HD2 LEU 10 -4.588 7.647 -4.916 89 HD22 LEU 10 1HD2 LEU 10 -3.503 6.632 -5.868 90 HD23 LEU 10 2HD2 LEU 10 -5.054 7.137 -6.539 91 H MET 11 H MET 11 -1.609 6.050 -9.488 92 HA MET 11 HA MET 11 -1.015 7.543 -11.891 93 HB2 MET 11 1HB MET 11 0.106 5.008 -10.692 94 HB3 MET 11 2HB MET 11 0.690 5.701 -12.207 95 HG2 MET 11 1HG MET 11 1.178 7.828 -11.016 96 HG3 MET 11 2HG MET 11 0.665 7.081 -9.506 97 HE1 MET 11 3HE MET 11 1.583 5.256 -8.394 98 HE2 MET 11 1HE MET 11 3.214 4.590 -8.539 99 HE3 MET 11 2HE MET 11 1.936 4.034 -9.613 Start of MODEL 30 1 H1 ARG 1 1H ARG 1 2.920 1.182 6.392 2 H2 ARG 1 2H ARG 1 2.069 1.512 4.959 3 H3 ARG 1 3H ARG 1 3.236 2.606 5.530 4 HA ARG 1 HA ARG 1 4.962 1.439 4.746 5 HB2 ARG 1 1HB ARG 1 3.334 -0.776 5.828 6 HB3 ARG 1 2HB ARG 1 4.257 -1.254 4.416 7 HG2 ARG 1 1HG ARG 1 6.288 -0.153 5.619 8 HG3 ARG 1 2HG ARG 1 5.276 -0.228 7.063 9 HD2 ARG 1 1HD ARG 1 4.968 -2.667 6.673 10 HD3 ARG 1 2HD ARG 1 6.054 -2.557 5.292 11 HE ARG 1 HE ARG 1 7.836 -2.515 6.776 12 HH11 ARG 1 1HH2 ARG 1 4.877 -1.726 8.388 13 HH12 ARG 1 2HH2 ARG 1 5.575 -1.748 9.973 14 HH21 ARG 1 1HH1 ARG 1 8.757 -2.542 8.849 15 HH22 ARG 1 2HH1 ARG 1 7.773 -2.207 10.234 16 HA PRO 2 HA PRO 2 3.852 1.558 0.513 17 HB2 PRO 2 1HB PRO 2 5.672 -0.119 -0.688 18 HB3 PRO 2 2HB PRO 2 6.087 1.475 -0.027 19 HG2 PRO 2 1HG PRO 2 6.439 -1.224 1.201 20 HG3 PRO 2 2HG PRO 2 7.557 0.155 1.170 21 HD2 PRO 2 1HD PRO 2 6.045 -0.411 3.344 22 HD3 PRO 2 2HD PRO 2 6.458 1.256 2.910 23 H LYS 3 H LYS 3 3.723 -1.583 2.034 24 HA LYS 3 HA LYS 3 2.477 -2.857 -0.253 25 HB2 LYS 3 1HB LYS 3 2.092 -4.385 2.183 26 HB3 LYS 3 2HB LYS 3 3.046 -4.788 0.761 27 HG2 LYS 3 1HG LYS 3 4.848 -3.254 1.682 28 HG3 LYS 3 2HG LYS 3 3.911 -3.204 3.175 29 HD2 LYS 3 1HD LYS 3 3.955 -5.778 3.087 30 HD3 LYS 3 2HD LYS 3 5.216 -5.595 1.867 31 HE2 LYS 3 1HE LYS 3 6.411 -4.079 3.542 32 HE3 LYS 3 2HE LYS 3 5.266 -4.682 4.742 33 HZ1 LYS 3 3HZ LYS 3 6.683 -6.358 4.999 34 HZ2 LYS 3 1HZ LYS 3 7.543 -5.978 3.588 35 HZ3 LYS 3 2HZ LYS 3 6.138 -6.932 3.495 36 HA PRO 4 HA PRO 4 -1.428 -2.709 2.570 37 HB2 PRO 4 1HB PRO 4 -1.439 -0.768 4.548 38 HB3 PRO 4 2HB PRO 4 -0.977 -2.460 4.822 39 HG2 PRO 4 1HG PRO 4 0.766 -0.086 4.331 40 HG3 PRO 4 2HG PRO 4 0.951 -1.391 5.521 41 HD2 PRO 4 1HD PRO 4 2.361 -1.399 3.248 42 HD3 PRO 4 2HD PRO 4 1.743 -2.911 3.929 43 H GLN 5 H GLN 5 0.430 0.163 1.837 44 HA GLN 5 HA GLN 5 -1.962 1.694 1.068 45 HB2 GLN 5 1HB GLN 5 0.968 2.386 1.331 46 HB3 GLN 5 2HB GLN 5 -0.195 3.479 0.580 47 HG2 GLN 5 1HG GLN 5 -0.596 2.310 3.341 48 HG3 GLN 5 2HG GLN 5 0.213 3.852 3.066 49 HE21 GLN 5 2HE2 GLN 5 -1.445 4.754 0.858 50 HE22 GLN 5 1HE2 GLN 5 -2.993 5.078 1.487 51 H GLN 6 H GLN 6 -1.772 -0.461 -0.481 52 HA GLN 6 HA GLN 6 -0.318 0.148 -2.922 53 HB2 GLN 6 1HB GLN 6 -1.737 -1.887 -3.740 54 HB3 GLN 6 2HB GLN 6 -0.457 -2.175 -2.563 55 HG2 GLN 6 1HG GLN 6 -2.604 -3.314 -1.971 56 HG3 GLN 6 2HG GLN 6 -2.065 -2.183 -0.736 57 HE21 GLN 6 2HE2 GLN 6 -3.356 -0.282 -0.360 58 HE22 GLN 6 1HE2 GLN 6 -4.853 -0.027 -1.131 59 H PHE 7 H PHE 7 -2.602 1.700 -1.562 60 HA PHE 7 HA PHE 7 -4.754 1.684 -3.434 61 HB2 PHE 7 1HB PHE 7 -3.997 3.616 -1.245 62 HB3 PHE 7 2HB PHE 7 -5.469 3.746 -2.207 63 HD1 PHE 7 HD2 PHE 7 -6.846 1.450 -2.401 64 HD2 PHE 7 HD1 PHE 7 -4.139 2.452 0.780 65 HE1 PHE 7 HE2 PHE 7 -7.969 -0.196 -0.924 66 HE2 PHE 7 HE1 PHE 7 -5.259 0.805 2.255 67 HZ PHE 7 HZ PHE 7 -7.176 -0.518 1.403 68 H PHE 8 H PHE 8 -1.772 2.443 -4.109 69 HA PHE 8 HA PHE 8 -1.990 5.133 -5.100 70 HB2 PHE 8 1HB PHE 8 0.035 2.951 -5.635 71 HB3 PHE 8 2HB PHE 8 0.157 4.591 -6.274 72 HD1 PHE 8 HD2 PHE 8 0.096 6.542 -4.581 73 HD2 PHE 8 HD1 PHE 8 0.813 2.457 -3.458 74 HE1 PHE 8 HE2 PHE 8 1.103 7.303 -2.447 75 HE2 PHE 8 HE1 PHE 8 1.819 3.219 -1.323 76 HZ PHE 8 HZ PHE 8 1.966 5.643 -0.819 77 H GLY 9 H GLY 9 -4.150 3.562 -6.009 78 HA2 GLY 9 1HA GLY 9 -3.916 2.406 -8.524 79 HA3 GLY 9 2HA GLY 9 -5.341 3.291 -7.978 80 H LEU 10 H LEU 10 -4.050 5.799 -7.590 81 HA LEU 10 HA LEU 10 -3.999 6.747 -10.326 82 HB2 LEU 10 1HB LEU 10 -5.236 8.044 -8.716 83 HB3 LEU 10 2HB LEU 10 -3.854 8.107 -7.624 84 HG LEU 10 HG LEU 10 -2.603 9.443 -9.237 85 HD11 LEU 10 1HD1 LEU 10 -3.321 8.725 -11.371 86 HD12 LEU 10 2HD1 LEU 10 -4.017 10.338 -11.240 87 HD13 LEU 10 3HD1 LEU 10 -5.027 8.917 -10.962 88 HD21 LEU 10 3HD2 LEU 10 -3.918 10.722 -7.702 89 HD22 LEU 10 1HD2 LEU 10 -5.401 10.397 -8.598 90 HD23 LEU 10 2HD2 LEU 10 -4.171 11.456 -9.285 91 H MET 11 H MET 11 -2.166 6.787 -11.454 92 HA MET 11 HA MET 11 0.418 6.545 -10.142 93 HB2 MET 11 1HB MET 11 -0.383 6.723 -13.056 94 HB3 MET 11 2HB MET 11 1.272 6.495 -12.492 95 HG2 MET 11 1HG MET 11 -1.027 4.652 -11.783 96 HG3 MET 11 2HG MET 11 0.109 4.345 -13.094 97 HE1 MET 11 3HE MET 11 2.395 4.112 -12.994 98 HE2 MET 11 1HE MET 11 3.336 3.437 -11.658 99 HE3 MET 11 2HE MET 11 3.113 5.179 -11.792 Start of MODEL 31 1 H1 ARG 1 1H ARG 1 2.257 0.454 5.770 2 H2 ARG 1 2H ARG 1 2.087 1.724 4.655 3 H3 ARG 1 3H ARG 1 3.063 1.924 6.031 4 HA ARG 1 HA ARG 1 4.750 1.407 4.718 5 HB2 ARG 1 1HB ARG 1 3.438 -1.045 5.655 6 HB3 ARG 1 2HB ARG 1 4.380 -1.348 4.208 7 HG2 ARG 1 1HG ARG 1 6.329 -0.200 5.342 8 HG3 ARG 1 2HG ARG 1 5.368 -0.195 6.822 9 HD2 ARG 1 1HD ARG 1 5.248 -2.594 6.848 10 HD3 ARG 1 2HD ARG 1 5.920 -2.708 5.225 11 HE ARG 1 HE ARG 1 8.049 -2.390 6.125 12 HH11 ARG 1 1HH2 ARG 1 5.572 -1.719 8.450 13 HH12 ARG 1 2HH2 ARG 1 6.667 -1.607 9.786 14 HH21 ARG 1 1HH1 ARG 1 9.488 -2.242 7.872 15 HH22 ARG 1 2HH1 ARG 1 8.886 -1.898 9.459 16 HA PRO 2 HA PRO 2 3.911 1.376 0.361 17 HB2 PRO 2 1HB PRO 2 5.738 -0.926 -0.167 18 HB3 PRO 2 2HB PRO 2 5.806 0.733 -0.792 19 HG2 PRO 2 1HG PRO 2 7.527 -0.100 1.050 20 HG3 PRO 2 2HG PRO 2 6.855 1.542 1.105 21 HD2 PRO 2 1HD PRO 2 6.070 -0.867 2.733 22 HD3 PRO 2 2HD PRO 2 6.293 0.818 3.248 23 H LYS 3 H LYS 3 3.607 -1.720 1.976 24 HA LYS 3 HA LYS 3 2.158 -2.937 -0.218 25 HB2 LYS 3 1HB LYS 3 1.795 -4.401 2.274 26 HB3 LYS 3 2HB LYS 3 2.575 -4.915 0.789 27 HG2 LYS 3 1HG LYS 3 3.915 -3.172 2.863 28 HG3 LYS 3 2HG LYS 3 4.046 -4.919 2.822 29 HD2 LYS 3 1HD LYS 3 4.822 -4.617 0.364 30 HD3 LYS 3 2HD LYS 3 5.074 -2.931 0.798 31 HE2 LYS 3 1HE LYS 3 6.358 -5.341 2.101 32 HE3 LYS 3 2HE LYS 3 7.160 -4.113 1.122 33 HZ1 LYS 3 3HZ LYS 3 6.431 -4.049 3.890 34 HZ2 LYS 3 1HZ LYS 3 5.884 -2.682 3.049 35 HZ3 LYS 3 2HZ LYS 3 7.536 -3.081 3.037 36 HA PRO 4 HA PRO 4 -1.569 -2.541 2.835 37 HB2 PRO 4 1HB PRO 4 -1.334 -0.426 4.653 38 HB3 PRO 4 2HB PRO 4 -1.060 -2.135 5.044 39 HG2 PRO 4 1HG PRO 4 0.921 -0.010 4.362 40 HG3 PRO 4 2HG PRO 4 1.012 -1.281 5.597 41 HD2 PRO 4 1HD PRO 4 2.328 -1.530 3.290 42 HD3 PRO 4 2HD PRO 4 1.567 -2.940 4.039 43 H GLN 5 H GLN 5 0.359 0.274 1.961 44 HA GLN 5 HA GLN 5 -2.022 1.746 1.033 45 HB2 GLN 5 1HB GLN 5 0.879 2.511 1.423 46 HB3 GLN 5 2HB GLN 5 -0.260 3.545 0.563 47 HG2 GLN 5 1HG GLN 5 -0.740 2.504 3.365 48 HG3 GLN 5 2HG GLN 5 -0.017 4.075 3.021 49 HE21 GLN 5 2HE2 GLN 5 -1.688 4.634 0.651 50 HE22 GLN 5 1HE2 GLN 5 -3.260 4.933 1.232 51 H GLN 6 H GLN 6 -1.842 -0.392 -0.433 52 HA GLN 6 HA GLN 6 -0.191 0.032 -2.788 53 HB2 GLN 6 1HB GLN 6 -1.669 -1.944 -3.630 54 HB3 GLN 6 2HB GLN 6 -0.508 -2.262 -2.342 55 HG2 GLN 6 1HG GLN 6 -2.761 -3.242 -1.881 56 HG3 GLN 6 2HG GLN 6 -2.259 -2.084 -0.653 57 HE21 GLN 6 2HE2 GLN 6 -3.460 -0.101 -0.469 58 HE22 GLN 6 1HE2 GLN 6 -4.872 0.201 -1.372 59 H PHE 7 H PHE 7 -2.438 1.790 -1.654 60 HA PHE 7 HA PHE 7 -4.470 1.829 -3.656 61 HB2 PHE 7 1HB PHE 7 -3.711 3.783 -1.488 62 HB3 PHE 7 2HB PHE 7 -5.087 4.015 -2.565 63 HD1 PHE 7 HD2 PHE 7 -6.658 1.863 -2.813 64 HD2 PHE 7 HD1 PHE 7 -4.102 2.676 0.543 65 HE1 PHE 7 HE2 PHE 7 -8.031 0.358 -1.402 66 HE2 PHE 7 HE1 PHE 7 -5.474 1.168 1.954 67 HZ PHE 7 HZ PHE 7 -7.439 0.009 0.982 68 H PHE 8 H PHE 8 -1.500 2.210 -4.327 69 HA PHE 8 HA PHE 8 -1.309 4.884 -5.368 70 HB2 PHE 8 1HB PHE 8 0.341 2.392 -5.839 71 HB3 PHE 8 2HB PHE 8 0.716 3.960 -6.552 72 HD1 PHE 8 HD1 PHE 8 0.986 5.970 -4.961 73 HD2 PHE 8 HD2 PHE 8 1.053 1.881 -3.643 74 HE1 PHE 8 HE1 PHE 8 2.131 6.661 -2.872 75 HE2 PHE 8 HE2 PHE 8 2.195 2.572 -1.554 76 HZ PHE 8 HZ PHE 8 2.737 4.963 -1.169 77 H GLY 9 H GLY 9 -3.693 3.711 -6.209 78 HA2 GLY 9 1HA GLY 9 -3.675 2.458 -8.709 79 HA3 GLY 9 2HA GLY 9 -4.975 3.483 -8.108 80 H LEU 10 H LEU 10 -2.982 5.744 -7.832 81 HA LEU 10 HA LEU 10 -3.315 6.789 -10.517 82 HB2 LEU 10 1HB LEU 10 -3.847 8.289 -8.737 83 HB3 LEU 10 2HB LEU 10 -2.336 7.945 -7.901 84 HG LEU 10 HG LEU 10 -1.062 9.045 -9.647 85 HD11 LEU 10 1HD1 LEU 10 -2.246 8.531 -11.647 86 HD12 LEU 10 2HD1 LEU 10 -2.431 10.273 -11.461 87 HD13 LEU 10 3HD1 LEU 10 -3.753 9.193 -11.018 88 HD21 LEU 10 3HD2 LEU 10 -1.907 11.337 -9.374 89 HD22 LEU 10 1HD2 LEU 10 -2.045 10.445 -7.858 90 HD23 LEU 10 2HD2 LEU 10 -3.473 10.707 -8.861 91 H MET 11 H MET 11 -1.839 6.344 -12.021 92 HA MET 11 HA MET 11 0.876 5.583 -11.300 93 HB2 MET 11 1HB MET 11 -0.544 5.823 -13.963 94 HB3 MET 11 2HB MET 11 1.127 5.284 -13.776 95 HG2 MET 11 1HG MET 11 0.376 3.442 -12.319 96 HG3 MET 11 2HG MET 11 -1.294 3.978 -12.499 97 HE1 MET 11 3HE MET 11 -1.569 0.842 -14.599 98 HE2 MET 11 1HE MET 11 -2.324 1.921 -13.418 99 HE3 MET 11 2HE MET 11 -0.806 1.113 -13.034 Start of MODEL 32 1 H1 ARG 1 1H ARG 1 2.303 0.551 5.837 2 H2 ARG 1 2H ARG 1 1.925 1.608 4.562 3 H3 ARG 1 3H ARG 1 2.882 2.147 5.859 4 HA ARG 1 HA ARG 1 4.663 1.617 4.712 5 HB2 ARG 1 1HB ARG 1 3.501 -0.887 5.674 6 HB3 ARG 1 2HB ARG 1 4.440 -1.178 4.222 7 HG2 ARG 1 1HG ARG 1 6.332 0.133 5.346 8 HG3 ARG 1 2HG ARG 1 5.385 0.013 6.833 9 HD2 ARG 1 1HD ARG 1 5.365 -2.433 6.640 10 HD3 ARG 1 2HD ARG 1 6.252 -2.336 5.123 11 HE ARG 1 HE ARG 1 7.866 -1.024 6.902 12 HH11 ARG 1 1HH2 ARG 1 6.287 -4.100 6.799 13 HH12 ARG 1 2HH2 ARG 1 7.501 -4.911 7.732 14 HH21 ARG 1 1HH1 ARG 1 9.465 -2.080 8.129 15 HH22 ARG 1 2HH1 ARG 1 9.301 -3.767 8.484 16 HA PRO 2 HA PRO 2 3.997 1.496 0.321 17 HB2 PRO 2 1HB PRO 2 5.881 -0.804 -0.040 18 HB3 PRO 2 2HB PRO 2 5.922 0.813 -0.774 19 HG2 PRO 2 1HG PRO 2 7.620 0.164 1.152 20 HG3 PRO 2 2HG PRO 2 6.882 1.778 1.103 21 HD2 PRO 2 1HD PRO 2 6.172 -0.565 2.853 22 HD3 PRO 2 2HD PRO 2 6.284 1.158 3.266 23 H LYS 3 H LYS 3 3.782 -1.629 1.944 24 HA LYS 3 HA LYS 3 2.387 -2.885 -0.255 25 HB2 LYS 3 1HB LYS 3 2.071 -4.387 2.200 26 HB3 LYS 3 2HB LYS 3 2.981 -4.810 0.757 27 HG2 LYS 3 1HG LYS 3 4.845 -3.336 1.606 28 HG3 LYS 3 2HG LYS 3 3.940 -3.182 3.112 29 HD2 LYS 3 1HD LYS 3 3.951 -5.639 3.370 30 HD3 LYS 3 2HD LYS 3 4.885 -5.786 1.881 31 HE2 LYS 3 1HE LYS 3 6.593 -4.220 2.990 32 HE3 LYS 3 2HE LYS 3 5.730 -4.537 4.496 33 HZ1 LYS 3 3HZ LYS 3 7.643 -6.134 3.234 34 HZ2 LYS 3 1HZ LYS 3 6.170 -6.974 3.187 35 HZ3 LYS 3 2HZ LYS 3 6.798 -6.448 4.676 36 HA PRO 4 HA PRO 4 -1.398 -2.695 2.737 37 HB2 PRO 4 1HB PRO 4 -1.312 -0.664 4.639 38 HB3 PRO 4 2HB PRO 4 -0.897 -2.360 4.960 39 HG2 PRO 4 1HG PRO 4 0.905 -0.062 4.346 40 HG3 PRO 4 2HG PRO 4 1.091 -1.346 5.557 41 HD2 PRO 4 1HD PRO 4 2.424 -1.445 3.246 42 HD3 PRO 4 2HD PRO 4 1.779 -2.924 3.969 43 H GLN 5 H GLN 5 0.399 0.207 1.889 44 HA GLN 5 HA GLN 5 -2.064 1.622 1.095 45 HB2 GLN 5 1HB GLN 5 0.820 2.476 1.404 46 HB3 GLN 5 2HB GLN 5 -0.383 3.492 0.611 47 HG2 GLN 5 1HG GLN 5 -0.791 2.342 3.379 48 HG3 GLN 5 2HG GLN 5 -0.056 3.921 3.100 49 HE21 GLN 5 2HE2 GLN 5 -1.673 4.741 0.856 50 HE22 GLN 5 1HE2 GLN 5 -3.264 4.972 1.418 51 H GLN 6 H GLN 6 -1.865 -0.468 -0.455 52 HA GLN 6 HA GLN 6 -0.336 0.118 -2.858 53 HB2 GLN 6 1HB GLN 6 -1.768 -1.889 -3.718 54 HB3 GLN 6 2HB GLN 6 -0.514 -2.199 -2.521 55 HG2 GLN 6 1HG GLN 6 -2.684 -3.319 -1.980 56 HG3 GLN 6 2HG GLN 6 -2.151 -2.209 -0.725 57 HE21 GLN 6 2HE2 GLN 6 -3.509 -0.419 -0.236 58 HE22 GLN 6 1HE2 GLN 6 -4.967 -0.103 -1.057 59 H PHE 7 H PHE 7 -2.561 1.777 -1.605 60 HA PHE 7 HA PHE 7 -4.686 1.778 -3.521 61 HB2 PHE 7 1HB PHE 7 -3.927 3.717 -1.338 62 HB3 PHE 7 2HB PHE 7 -5.372 3.876 -2.337 63 HD1 PHE 7 HD2 PHE 7 -6.801 1.610 -2.545 64 HD2 PHE 7 HD1 PHE 7 -4.156 2.581 0.698 65 HE1 PHE 7 HE2 PHE 7 -8.001 0.008 -1.082 66 HE2 PHE 7 HE1 PHE 7 -5.355 0.977 2.158 67 HZ PHE 7 HZ PHE 7 -7.281 -0.307 1.268 68 H PHE 8 H PHE 8 -1.655 2.458 -4.114 69 HA PHE 8 HA PHE 8 -1.781 5.133 -5.164 70 HB2 PHE 8 1HB PHE 8 0.205 2.903 -5.654 71 HB3 PHE 8 2HB PHE 8 0.385 4.558 -6.233 72 HD1 PHE 8 HD1 PHE 8 0.251 6.455 -4.457 73 HD2 PHE 8 HD2 PHE 8 0.972 2.329 -3.501 74 HE1 PHE 8 HE1 PHE 8 1.210 7.128 -2.272 75 HE2 PHE 8 HE2 PHE 8 1.923 3.000 -1.314 76 HZ PHE 8 HZ PHE 8 2.045 5.401 -0.699 77 H GLY 9 H GLY 9 -3.447 2.552 -6.115 78 HA2 GLY 9 1HA GLY 9 -3.034 2.006 -8.767 79 HA3 GLY 9 2HA GLY 9 -4.643 2.152 -8.064 80 H LEU 10 H LEU 10 -3.802 5.020 -7.357 81 HA LEU 10 HA LEU 10 -5.018 6.305 -9.583 82 HB2 LEU 10 1HB LEU 10 -5.344 7.201 -7.385 83 HB3 LEU 10 2HB LEU 10 -3.610 7.296 -7.097 84 HG LEU 10 HG LEU 10 -3.387 9.007 -8.811 85 HD11 LEU 10 1HD1 LEU 10 -5.679 9.963 -9.678 86 HD12 LEU 10 2HD1 LEU 10 -6.293 8.356 -9.286 87 HD13 LEU 10 3HD1 LEU 10 -4.995 8.543 -10.465 88 HD21 LEU 10 3HD2 LEU 10 -4.623 10.804 -7.695 89 HD22 LEU 10 1HD2 LEU 10 -3.980 9.677 -6.499 90 HD23 LEU 10 2HD2 LEU 10 -5.688 9.621 -6.937 91 H MET 11 H MET 11 -1.702 6.020 -8.369 92 HA MET 11 HA MET 11 -0.584 7.729 -10.404 93 HB2 MET 11 1HB MET 11 0.770 5.771 -8.528 94 HB3 MET 11 2HB MET 11 1.571 7.034 -9.465 95 HG2 MET 11 1HG MET 11 -0.587 7.543 -7.402 96 HG3 MET 11 2HG MET 11 1.140 7.714 -7.093 97 HE1 MET 11 3HE MET 11 2.319 9.909 -9.791 98 HE2 MET 11 1HE MET 11 2.649 8.837 -8.424 99 HE3 MET 11 2HE MET 11 2.408 10.560 -8.158 Start of MODEL 33 1 H1 ARG 1 1H ARG 1 1.956 0.069 6.311 2 H2 ARG 1 2H ARG 1 1.978 1.629 5.638 3 H3 ARG 1 3H ARG 1 2.877 1.294 7.039 4 HA ARG 1 HA ARG 1 4.543 1.177 5.547 5 HB2 ARG 1 1HB ARG 1 3.243 -1.427 6.062 6 HB3 ARG 1 2HB ARG 1 4.270 -1.463 4.639 7 HG2 ARG 1 1HG ARG 1 6.079 -0.366 6.131 8 HG3 ARG 1 2HG ARG 1 5.048 -0.826 7.486 9 HD2 ARG 1 1HD ARG 1 5.072 -3.182 6.592 10 HD3 ARG 1 2HD ARG 1 6.265 -2.651 5.409 11 HE ARG 1 HE ARG 1 6.764 -3.217 8.172 12 HH11 ARG 1 1HH2 ARG 1 7.613 -1.189 5.506 13 HH12 ARG 1 2HH2 ARG 1 9.226 -0.891 6.063 14 HH21 ARG 1 1HH1 ARG 1 8.883 -2.829 8.918 15 HH22 ARG 1 2HH1 ARG 1 9.948 -1.826 7.992 16 HA PRO 2 HA PRO 2 3.556 2.044 1.374 17 HB2 PRO 2 1HB PRO 2 5.649 0.947 -0.034 18 HB3 PRO 2 2HB PRO 2 5.787 2.406 0.964 19 HG2 PRO 2 1HG PRO 2 6.534 -0.407 1.625 20 HG3 PRO 2 2HG PRO 2 7.411 1.101 1.957 21 HD2 PRO 2 1HD PRO 2 5.939 -0.153 3.857 22 HD3 PRO 2 2HD PRO 2 6.101 1.611 3.817 23 H LYS 3 H LYS 3 3.876 -1.337 2.185 24 HA LYS 3 HA LYS 3 2.919 -2.257 -0.385 25 HB2 LYS 3 1HB LYS 3 2.663 -4.292 1.673 26 HB3 LYS 3 2HB LYS 3 3.709 -4.268 0.259 27 HG2 LYS 3 1HG LYS 3 5.241 -2.722 1.583 28 HG3 LYS 3 2HG LYS 3 4.258 -3.124 2.995 29 HD2 LYS 3 1HD LYS 3 4.697 -5.550 2.543 30 HD3 LYS 3 2HD LYS 3 5.794 -5.072 1.246 31 HE2 LYS 3 1HE LYS 3 6.977 -3.636 3.043 32 HE3 LYS 3 2HE LYS 3 6.075 -4.604 4.207 33 HZ1 LYS 3 3HZ LYS 3 7.185 -6.348 2.344 34 HZ2 LYS 3 1HZ LYS 3 7.577 -6.184 3.985 35 HZ3 LYS 3 2HZ LYS 3 8.417 -5.278 2.819 36 HA PRO 4 HA PRO 4 -1.035 -3.324 2.206 37 HB2 PRO 4 1HB PRO 4 -1.454 -1.547 4.343 38 HB3 PRO 4 2HB PRO 4 -0.882 -3.220 4.484 39 HG2 PRO 4 1HG PRO 4 0.677 -0.683 4.488 40 HG3 PRO 4 2HG PRO 4 0.925 -2.165 5.428 41 HD2 PRO 4 1HD PRO 4 2.453 -1.602 3.298 42 HD3 PRO 4 2HD PRO 4 1.992 -3.269 3.665 43 H GLN 5 H GLN 5 0.104 0.055 1.997 44 HA GLN 5 HA GLN 5 -2.566 0.888 1.063 45 HB2 GLN 5 1HB GLN 5 -1.688 3.174 1.159 46 HB3 GLN 5 2HB GLN 5 -1.510 2.353 2.705 47 HG2 GLN 5 1HG GLN 5 0.768 2.492 2.645 48 HG3 GLN 5 2HG GLN 5 0.852 1.989 0.961 49 HE21 GLN 5 2HE2 GLN 5 -0.513 4.013 -0.362 50 HE22 GLN 5 1HE2 GLN 5 0.251 5.509 -0.096 51 H GLN 6 H GLN 6 -1.828 -0.730 -0.742 52 HA GLN 6 HA GLN 6 -0.228 0.522 -2.824 53 HB2 GLN 6 1HB GLN 6 -1.142 -1.539 -4.139 54 HB3 GLN 6 2HB GLN 6 0.023 -1.818 -2.845 55 HG2 GLN 6 1HG GLN 6 -1.917 -3.382 -2.746 56 HG3 GLN 6 2HG GLN 6 -1.769 -2.398 -1.296 57 HE21 GLN 6 2HE2 GLN 6 -3.455 -0.875 -0.840 58 HE22 GLN 6 1HE2 GLN 6 -4.864 -0.756 -1.788 59 H PHE 7 H PHE 7 -2.489 1.961 -1.845 60 HA PHE 7 HA PHE 7 -4.694 1.655 -3.640 61 HB2 PHE 7 1HB PHE 7 -4.005 4.064 -1.949 62 HB3 PHE 7 2HB PHE 7 -5.575 3.673 -2.641 63 HD1 PHE 7 HD1 PHE 7 -6.246 1.024 -2.059 64 HD2 PHE 7 HD2 PHE 7 -3.867 3.678 0.345 65 HE1 PHE 7 HE1 PHE 7 -6.824 -0.283 -0.036 66 HE2 PHE 7 HE2 PHE 7 -4.446 2.370 2.362 67 HZ PHE 7 HZ PHE 7 -5.928 0.390 2.176 68 H PHE 8 H PHE 8 -1.844 2.237 -4.658 69 HA PHE 8 HA PHE 8 -1.979 4.829 -5.874 70 HB2 PHE 8 1HB PHE 8 -0.285 2.426 -6.610 71 HB3 PHE 8 2HB PHE 8 -0.029 4.085 -7.159 72 HD1 PHE 8 HD2 PHE 8 0.224 5.908 -5.305 73 HD2 PHE 8 HD1 PHE 8 0.714 1.699 -4.615 74 HE1 PHE 8 HE2 PHE 8 1.489 6.394 -3.228 75 HE2 PHE 8 HE1 PHE 8 1.973 2.183 -2.535 76 HZ PHE 8 HZ PHE 8 2.363 4.532 -1.843 77 H GLY 9 H GLY 9 -2.672 1.524 -6.934 78 HA2 GLY 9 1HA GLY 9 -3.894 0.714 -8.702 79 HA3 GLY 9 2HA GLY 9 -4.674 2.290 -8.767 80 H LEU 10 H LEU 10 -1.532 3.043 -9.015 81 HA LEU 10 HA LEU 10 -1.652 3.620 -11.802 82 HB2 LEU 10 1HB LEU 10 0.589 3.704 -9.779 83 HB3 LEU 10 2HB LEU 10 0.773 4.256 -11.442 84 HG LEU 10 HG LEU 10 -1.386 5.303 -9.589 85 HD11 LEU 10 1HD1 LEU 10 0.841 5.753 -8.624 86 HD12 LEU 10 2HD1 LEU 10 0.085 7.240 -9.200 87 HD13 LEU 10 3HD1 LEU 10 1.358 6.471 -10.149 88 HD21 LEU 10 3HD2 LEU 10 -1.057 7.296 -11.275 89 HD22 LEU 10 1HD2 LEU 10 -1.981 5.891 -11.791 90 HD23 LEU 10 2HD2 LEU 10 -0.308 6.080 -12.305 91 H MET 11 H MET 11 0.102 1.255 -9.854 92 HA MET 11 HA MET 11 1.333 0.034 -12.185 93 HB2 MET 11 1HB MET 11 1.387 -0.610 -9.233 94 HB3 MET 11 2HB MET 11 2.268 -1.536 -10.449 95 HG2 MET 11 1HG MET 11 2.581 1.446 -9.989 96 HG3 MET 11 2HG MET 11 3.668 0.221 -9.343 97 HE1 MET 11 3HE MET 11 4.570 -1.789 -12.266 98 HE2 MET 11 1HE MET 11 4.614 -1.514 -10.521 99 HE3 MET 11 2HE MET 11 5.898 -0.885 -11.546 Start of MODEL 34 1 H1 ARG 1 1H ARG 1 2.315 0.670 5.917 2 H2 ARG 1 2H ARG 1 1.776 1.459 4.511 3 H3 ARG 1 3H ARG 1 2.700 2.302 5.660 4 HA ARG 1 HA ARG 1 4.548 1.734 4.659 5 HB2 ARG 1 1HB ARG 1 3.497 -0.782 5.702 6 HB3 ARG 1 2HB ARG 1 4.424 -1.092 4.246 7 HG2 ARG 1 1HG ARG 1 6.250 0.412 5.366 8 HG3 ARG 1 2HG ARG 1 5.350 0.106 6.852 9 HD2 ARG 1 1HD ARG 1 5.535 -2.335 6.426 10 HD3 ARG 1 2HD ARG 1 6.483 -1.992 4.981 11 HE ARG 1 HE ARG 1 8.313 -1.647 6.360 12 HH11 ARG 1 1HH2 ARG 1 5.368 -1.326 8.148 13 HH12 ARG 1 2HH2 ARG 1 6.157 -1.141 9.677 14 HH21 ARG 1 1HH1 ARG 1 9.354 -1.408 8.363 15 HH22 ARG 1 2HH1 ARG 1 8.413 -1.187 9.801 16 HA PRO 2 HA PRO 2 3.974 1.499 0.270 17 HB2 PRO 2 1HB PRO 2 5.876 -0.799 0.007 18 HB3 PRO 2 2HB PRO 2 5.909 0.788 -0.787 19 HG2 PRO 2 1HG PRO 2 7.589 0.225 1.186 20 HG3 PRO 2 2HG PRO 2 6.846 1.832 1.053 21 HD2 PRO 2 1HD PRO 2 6.149 -0.415 2.920 22 HD3 PRO 2 2HD PRO 2 6.203 1.333 3.226 23 H LYS 3 H LYS 3 3.781 -1.615 1.929 24 HA LYS 3 HA LYS 3 2.411 -2.888 -0.275 25 HB2 LYS 3 1HB LYS 3 2.116 -4.410 2.170 26 HB3 LYS 3 2HB LYS 3 3.043 -4.803 0.730 27 HG2 LYS 3 1HG LYS 3 4.864 -3.281 1.600 28 HG3 LYS 3 2HG LYS 3 3.958 -3.181 3.108 29 HD2 LYS 3 1HD LYS 3 4.125 -5.571 3.444 30 HD3 LYS 3 2HD LYS 3 4.849 -5.789 1.850 31 HE2 LYS 3 1HE LYS 3 6.837 -4.599 2.503 32 HE3 LYS 3 2HE LYS 3 6.096 -4.083 4.016 33 HZ1 LYS 3 3HZ LYS 3 6.303 -6.954 3.433 34 HZ2 LYS 3 1HZ LYS 3 6.284 -6.156 4.931 35 HZ3 LYS 3 2HZ LYS 3 7.681 -6.118 3.966 36 HA PRO 4 HA PRO 4 -1.394 -2.722 2.675 37 HB2 PRO 4 1HB PRO 4 -1.330 -0.738 4.621 38 HB3 PRO 4 2HB PRO 4 -0.909 -2.436 4.912 39 HG2 PRO 4 1HG PRO 4 0.882 -0.113 4.368 40 HG3 PRO 4 2HG PRO 4 1.067 -1.424 5.549 41 HD2 PRO 4 1HD PRO 4 2.424 -1.451 3.243 42 HD3 PRO 4 2HD PRO 4 1.796 -2.954 3.938 43 H GLN 5 H GLN 5 0.429 0.163 1.866 44 HA GLN 5 HA GLN 5 -2.012 1.636 1.098 45 HB2 GLN 5 1HB GLN 5 0.887 2.411 1.450 46 HB3 GLN 5 2HB GLN 5 -0.241 3.458 0.592 47 HG2 GLN 5 1HG GLN 5 -0.824 2.382 3.357 48 HG3 GLN 5 2HG GLN 5 0.022 3.908 3.095 49 HE21 GLN 5 2HE2 GLN 5 -2.014 3.618 0.488 50 HE22 GLN 5 1HE2 GLN 5 -3.363 4.457 1.092 51 H GLN 6 H GLN 6 -1.871 -0.458 -0.458 52 HA GLN 6 HA GLN 6 -0.348 0.110 -2.875 53 HB2 GLN 6 1HB GLN 6 -1.815 -1.875 -3.726 54 HB3 GLN 6 2HB GLN 6 -0.567 -2.208 -2.527 55 HG2 GLN 6 1HG GLN 6 -2.767 -3.283 -1.992 56 HG3 GLN 6 2HG GLN 6 -2.205 -2.187 -0.733 57 HE21 GLN 6 2HE2 GLN 6 -3.455 -0.278 -0.320 58 HE22 GLN 6 1HE2 GLN 6 -4.923 0.050 -1.122 59 H PHE 7 H PHE 7 -2.593 1.733 -1.542 60 HA PHE 7 HA PHE 7 -4.720 1.804 -3.446 61 HB2 PHE 7 1HB PHE 7 -3.917 3.589 -1.155 62 HB3 PHE 7 2HB PHE 7 -5.292 3.960 -2.197 63 HD1 PHE 7 HD2 PHE 7 -6.974 1.969 -2.601 64 HD2 PHE 7 HD1 PHE 7 -4.276 2.232 0.731 65 HE1 PHE 7 HE2 PHE 7 -8.391 0.379 -1.328 66 HE2 PHE 7 HE1 PHE 7 -5.690 0.642 2.003 67 HZ PHE 7 HZ PHE 7 -7.750 -0.279 0.977 68 H PHE 8 H PHE 8 -1.980 2.161 -4.459 69 HA PHE 8 HA PHE 8 -1.617 4.903 -5.195 70 HB2 PHE 8 1HB PHE 8 -0.451 2.385 -6.410 71 HB3 PHE 8 2HB PHE 8 0.117 4.030 -6.698 72 HD1 PHE 8 HD1 PHE 8 0.565 5.437 -4.463 73 HD2 PHE 8 HD2 PHE 8 0.640 1.150 -4.742 74 HE1 PHE 8 HE1 PHE 8 1.962 5.328 -2.418 75 HE2 PHE 8 HE2 PHE 8 2.041 1.043 -2.699 76 HZ PHE 8 HZ PHE 8 2.703 3.132 -1.537 77 H GLY 9 H GLY 9 -3.245 2.136 -6.590 78 HA2 GLY 9 1HA GLY 9 -4.807 2.069 -8.307 79 HA3 GLY 9 2HA GLY 9 -4.671 3.824 -8.441 80 H LEU 10 H LEU 10 -1.653 2.457 -8.378 81 HA LEU 10 HA LEU 10 -1.053 3.174 -11.057 82 HB2 LEU 10 1HB LEU 10 0.439 2.920 -8.827 83 HB3 LEU 10 2HB LEU 10 0.773 1.343 -9.538 84 HG LEU 10 HG LEU 10 1.183 4.038 -10.861 85 HD11 LEU 10 1HD1 LEU 10 3.175 1.908 -10.031 86 HD12 LEU 10 2HD1 LEU 10 2.858 3.389 -9.128 87 HD13 LEU 10 3HD1 LEU 10 3.555 3.475 -10.746 88 HD21 LEU 10 3HD2 LEU 10 0.597 2.615 -12.641 89 HD22 LEU 10 1HD2 LEU 10 1.360 1.209 -11.899 90 HD23 LEU 10 2HD2 LEU 10 2.353 2.484 -12.604 91 H MET 11 H MET 11 -1.938 0.233 -9.415 92 HA MET 11 HA MET 11 -1.192 -1.591 -11.481 93 HB2 MET 11 1HB MET 11 -3.148 -1.828 -9.184 94 HB3 MET 11 2HB MET 11 -2.691 -3.167 -10.234 95 HG2 MET 11 1HG MET 11 -0.731 -1.536 -8.592 96 HG3 MET 11 2HG MET 11 -1.380 -3.101 -8.107 97 HE1 MET 11 3HE MET 11 -1.354 -5.164 -9.732 98 HE2 MET 11 1HE MET 11 -0.118 -5.186 -8.467 99 HE3 MET 11 2HE MET 11 0.282 -5.700 -10.103 Start of MODEL 35 1 H1 ARG 1 1H ARG 1 1.761 1.541 4.534 2 H2 ARG 1 2H ARG 1 2.693 2.290 5.741 3 H3 ARG 1 3H ARG 1 2.162 0.689 5.946 4 HA ARG 1 HA ARG 1 4.540 1.582 4.827 5 HB2 ARG 1 1HB ARG 1 3.207 -0.885 5.693 6 HB3 ARG 1 2HB ARG 1 4.278 -1.186 4.336 7 HG2 ARG 1 1HG ARG 1 6.100 0.012 5.602 8 HG3 ARG 1 2HG ARG 1 5.014 0.060 6.992 9 HD2 ARG 1 1HD ARG 1 5.555 -2.565 5.603 10 HD3 ARG 1 2HD ARG 1 6.712 -1.927 6.768 11 HE ARG 1 HE ARG 1 4.339 -1.765 8.099 12 HH11 ARG 1 1HH2 ARG 1 6.003 -4.254 6.361 13 HH12 ARG 1 2HH2 ARG 1 5.346 -5.545 7.310 14 HH21 ARG 1 1HH1 ARG 1 3.477 -3.452 9.347 15 HH22 ARG 1 2HH1 ARG 1 3.916 -5.091 8.999 16 HA PRO 2 HA PRO 2 4.083 1.459 0.417 17 HB2 PRO 2 1HB PRO 2 5.952 -0.859 0.126 18 HB3 PRO 2 2HB PRO 2 6.062 0.771 -0.568 19 HG2 PRO 2 1HG PRO 2 7.638 0.047 1.435 20 HG3 PRO 2 2HG PRO 2 6.940 1.679 1.376 21 HD2 PRO 2 1HD PRO 2 6.069 -0.683 3.026 22 HD3 PRO 2 2HD PRO 2 6.217 1.024 3.495 23 H LYS 3 H LYS 3 3.742 -1.639 2.050 24 HA LYS 3 HA LYS 3 2.444 -2.895 -0.206 25 HB2 LYS 3 1HB LYS 3 2.007 -4.391 2.233 26 HB3 LYS 3 2HB LYS 3 2.971 -4.820 0.827 27 HG2 LYS 3 1HG LYS 3 4.807 -3.347 1.756 28 HG3 LYS 3 2HG LYS 3 3.849 -3.211 3.230 29 HD2 LYS 3 1HD LYS 3 3.986 -5.561 3.653 30 HD3 LYS 3 2HD LYS 3 4.622 -5.887 2.041 31 HE2 LYS 3 1HE LYS 3 6.638 -4.490 2.647 32 HE3 LYS 3 2HE LYS 3 6.024 -4.438 4.298 33 HZ1 LYS 3 3HZ LYS 3 7.678 -6.268 3.671 34 HZ2 LYS 3 1HZ LYS 3 6.364 -7.007 2.893 35 HZ3 LYS 3 2HZ LYS 3 6.300 -6.705 4.563 36 HA PRO 4 HA PRO 4 -1.473 -2.635 2.587 37 HB2 PRO 4 1HB PRO 4 -1.446 -0.645 4.530 38 HB3 PRO 4 2HB PRO 4 -1.071 -2.351 4.840 39 HG2 PRO 4 1HG PRO 4 0.792 -0.066 4.363 40 HG3 PRO 4 2HG PRO 4 0.900 -1.382 5.552 41 HD2 PRO 4 1HD PRO 4 2.339 -1.441 3.293 42 HD3 PRO 4 2HD PRO 4 1.657 -2.927 3.970 43 H GLN 5 H GLN 5 0.438 0.203 1.823 44 HA GLN 5 HA GLN 5 -1.938 1.745 1.019 45 HB2 GLN 5 1HB GLN 5 0.996 2.419 1.295 46 HB3 GLN 5 2HB GLN 5 -0.148 3.507 0.510 47 HG2 GLN 5 1HG GLN 5 -0.635 2.389 3.275 48 HG3 GLN 5 2HG GLN 5 0.253 3.889 3.012 49 HE21 GLN 5 2HE2 GLN 5 -1.265 4.914 0.798 50 HE22 GLN 5 1HE2 GLN 5 -2.828 5.287 1.359 51 H GLN 6 H GLN 6 -1.792 -0.422 -0.498 52 HA GLN 6 HA GLN 6 -0.330 0.156 -2.955 53 HB2 GLN 6 1HB GLN 6 -1.752 -1.889 -3.744 54 HB3 GLN 6 2HB GLN 6 -0.455 -2.164 -2.581 55 HG2 GLN 6 1HG GLN 6 -2.581 -3.314 -1.952 56 HG3 GLN 6 2HG GLN 6 -2.047 -2.159 -0.735 57 HE21 GLN 6 2HE2 GLN 6 -3.201 -0.043 -0.662 58 HE22 GLN 6 1HE2 GLN 6 -4.776 0.081 -1.297 59 H PHE 7 H PHE 7 -2.629 1.677 -1.559 60 HA PHE 7 HA PHE 7 -4.780 1.675 -3.435 61 HB2 PHE 7 1HB PHE 7 -4.037 3.555 -1.197 62 HB3 PHE 7 2HB PHE 7 -5.498 3.725 -2.169 63 HD1 PHE 7 HD1 PHE 7 -6.905 1.470 -2.438 64 HD2 PHE 7 HD2 PHE 7 -4.190 2.307 0.782 65 HE1 PHE 7 HE1 PHE 7 -8.062 -0.209 -1.024 66 HE2 PHE 7 HE2 PHE 7 -5.342 0.627 2.193 67 HZ PHE 7 HZ PHE 7 -7.280 -0.631 1.290 68 H PHE 8 H PHE 8 -2.086 2.165 -4.512 69 HA PHE 8 HA PHE 8 -1.852 4.937 -5.198 70 HB2 PHE 8 1HB PHE 8 -0.632 2.472 -6.457 71 HB3 PHE 8 2HB PHE 8 -0.174 4.132 -6.830 72 HD1 PHE 8 HD2 PHE 8 0.399 5.640 -4.717 73 HD2 PHE 8 HD1 PHE 8 0.560 1.347 -4.779 74 HE1 PHE 8 HE2 PHE 8 1.936 5.667 -2.770 75 HE2 PHE 8 HE1 PHE 8 2.097 1.376 -2.834 76 HZ PHE 8 HZ PHE 8 2.785 3.536 -1.831 77 H GLY 9 H GLY 9 -3.162 2.071 -6.803 78 HA2 GLY 9 1HA GLY 9 -4.634 1.890 -8.569 79 HA3 GLY 9 2HA GLY 9 -5.019 3.593 -8.328 80 H LEU 10 H LEU 10 -2.160 4.371 -8.615 81 HA LEU 10 HA LEU 10 -2.125 4.593 -11.488 82 HB2 LEU 10 1HB LEU 10 -0.277 5.697 -9.370 83 HB3 LEU 10 2HB LEU 10 -0.166 6.065 -11.089 84 HG LEU 10 HG LEU 10 -2.609 6.593 -9.368 85 HD11 LEU 10 1HD1 LEU 10 -1.916 8.997 -9.649 86 HD12 LEU 10 2HD1 LEU 10 -0.395 8.426 -10.334 87 HD13 LEU 10 3HD1 LEU 10 -0.806 8.045 -8.661 88 HD21 LEU 10 3HD2 LEU 10 -2.987 8.168 -11.487 89 HD22 LEU 10 1HD2 LEU 10 -3.459 6.472 -11.539 90 HD23 LEU 10 2HD2 LEU 10 -1.944 6.989 -12.281 91 H MET 11 H MET 11 -1.344 2.951 -12.628 92 HA MET 11 HA MET 11 0.682 1.173 -11.538 93 HB2 MET 11 1HB MET 11 -0.805 1.251 -14.165 94 HB3 MET 11 2HB MET 11 0.391 0.022 -13.754 95 HG2 MET 11 1HG MET 11 -0.920 -0.604 -11.763 96 HG3 MET 11 2HG MET 11 -2.119 0.623 -12.159 97 HE1 MET 11 3HE MET 11 -3.483 -0.294 -15.480 98 HE2 MET 11 1HE MET 11 -3.099 0.924 -14.259 99 HE3 MET 11 2HE MET 11 -4.392 -0.234 -13.974 Start of MODEL 36 1 H1 ARG 1 1H ARG 1 1.682 -0.486 6.431 2 H2 ARG 1 2H ARG 1 1.170 0.531 5.171 3 H3 ARG 1 3H ARG 1 1.865 1.194 6.570 4 HA ARG 1 HA ARG 1 3.881 1.019 5.757 5 HB2 ARG 1 1HB ARG 1 2.986 -1.769 5.852 6 HB3 ARG 1 2HB ARG 1 4.142 -1.533 4.555 7 HG2 ARG 1 1HG ARG 1 5.655 -0.396 6.259 8 HG3 ARG 1 2HG ARG 1 4.542 -0.974 7.498 9 HD2 ARG 1 1HD ARG 1 5.734 -2.860 5.457 10 HD3 ARG 1 2HD ARG 1 6.586 -2.456 6.945 11 HE ARG 1 HE ARG 1 4.061 -3.196 7.763 12 HH11 ARG 1 1HH2 ARG 1 6.621 -4.585 5.890 13 HH12 ARG 1 2HH2 ARG 1 6.241 -6.216 6.330 14 HH21 ARG 1 1HH1 ARG 1 3.560 -5.331 8.342 15 HH22 ARG 1 2HH1 ARG 1 4.507 -6.640 7.715 16 HA PRO 2 HA PRO 2 3.720 2.011 1.432 17 HB2 PRO 2 1HB PRO 2 5.993 0.180 0.777 18 HB3 PRO 2 2HB PRO 2 5.846 1.931 0.521 19 HG2 PRO 2 1HG PRO 2 7.401 0.969 2.441 20 HG3 PRO 2 2HG PRO 2 6.426 2.427 2.707 21 HD2 PRO 2 1HD PRO 2 5.900 -0.383 3.640 22 HD3 PRO 2 2HD PRO 2 5.698 1.151 4.511 23 H LYS 3 H LYS 3 3.833 -1.422 2.185 24 HA LYS 3 HA LYS 3 2.959 -2.226 -0.447 25 HB2 LYS 3 1HB LYS 3 2.602 -4.352 1.488 26 HB3 LYS 3 2HB LYS 3 3.730 -4.258 0.143 27 HG2 LYS 3 1HG LYS 3 5.187 -2.792 1.631 28 HG3 LYS 3 2HG LYS 3 4.125 -3.256 2.963 29 HD2 LYS 3 1HD LYS 3 4.635 -5.608 2.616 30 HD3 LYS 3 2HD LYS 3 5.581 -5.229 1.177 31 HE2 LYS 3 1HE LYS 3 6.995 -3.731 2.765 32 HE3 LYS 3 2HE LYS 3 6.237 -4.657 4.061 33 HZ1 LYS 3 3HZ LYS 3 7.439 -6.075 1.788 34 HZ2 LYS 3 1HZ LYS 3 7.231 -6.593 3.388 35 HZ3 LYS 3 2HZ LYS 3 8.446 -5.467 3.013 36 HA PRO 4 HA PRO 4 -1.135 -3.345 1.864 37 HB2 PRO 4 1HB PRO 4 -1.618 -1.847 4.171 38 HB3 PRO 4 2HB PRO 4 -0.997 -3.508 4.153 39 HG2 PRO 4 1HG PRO 4 0.496 -0.938 4.404 40 HG3 PRO 4 2HG PRO 4 0.730 -2.468 5.274 41 HD2 PRO 4 1HD PRO 4 2.336 -1.785 3.251 42 HD3 PRO 4 2HD PRO 4 1.850 -3.469 3.479 43 H GLN 5 H GLN 5 0.216 -0.093 1.903 44 HA GLN 5 HA GLN 5 -2.375 1.090 1.174 45 HB2 GLN 5 1HB GLN 5 -1.386 3.212 1.550 46 HB3 GLN 5 2HB GLN 5 -0.822 2.181 2.854 47 HG2 GLN 5 1HG GLN 5 1.313 2.744 2.303 48 HG3 GLN 5 2HG GLN 5 1.121 1.858 0.801 49 HE21 GLN 5 2HE2 GLN 5 -1.008 3.912 -0.097 50 HE22 GLN 5 1HE2 GLN 5 -0.091 5.269 -0.564 51 H GLN 6 H GLN 6 -1.723 -0.637 -0.672 52 HA GLN 6 HA GLN 6 -0.246 0.617 -2.845 53 HB2 GLN 6 1HB GLN 6 -1.198 -1.484 -4.078 54 HB3 GLN 6 2HB GLN 6 0.042 -1.714 -2.847 55 HG2 GLN 6 1HG GLN 6 -1.878 -3.305 -2.619 56 HG3 GLN 6 2HG GLN 6 -1.633 -2.311 -1.189 57 HE21 GLN 6 2HE2 GLN 6 -3.335 -0.904 -0.561 58 HE22 GLN 6 1HE2 GLN 6 -4.799 -0.769 -1.421 59 H PHE 7 H PHE 7 -2.499 2.014 -1.768 60 HA PHE 7 HA PHE 7 -4.762 1.659 -3.462 61 HB2 PHE 7 1HB PHE 7 -3.976 4.035 -1.761 62 HB3 PHE 7 2HB PHE 7 -5.564 3.761 -2.477 63 HD1 PHE 7 HD1 PHE 7 -6.508 1.249 -2.000 64 HD2 PHE 7 HD2 PHE 7 -3.736 3.408 0.478 65 HE1 PHE 7 HE1 PHE 7 -7.135 -0.162 -0.063 66 HE2 PHE 7 HE2 PHE 7 -4.371 1.997 2.412 67 HZ PHE 7 HZ PHE 7 -6.072 0.214 2.144 68 H PHE 8 H PHE 8 -1.794 3.439 -3.661 69 HA PHE 8 HA PHE 8 -2.657 5.266 -5.706 70 HB2 PHE 8 1HB PHE 8 -0.244 5.775 -5.925 71 HB3 PHE 8 2HB PHE 8 -0.797 5.859 -4.251 72 HD1 PHE 8 HD1 PHE 8 1.152 3.894 -6.700 73 HD2 PHE 8 HD2 PHE 8 -0.111 4.211 -2.605 74 HE1 PHE 8 HE1 PHE 8 2.834 2.194 -6.049 75 HE2 PHE 8 HE2 PHE 8 1.573 2.511 -1.956 76 HZ PHE 8 HZ PHE 8 3.044 1.502 -3.677 77 H GLY 9 H GLY 9 -2.834 2.195 -6.004 78 HA2 GLY 9 1HA GLY 9 -1.123 1.224 -7.951 79 HA3 GLY 9 2HA GLY 9 -2.822 0.774 -7.824 80 H LEU 10 H LEU 10 -3.540 3.682 -8.173 81 HA LEU 10 HA LEU 10 -3.941 3.637 -10.986 82 HB2 LEU 10 1HB LEU 10 -5.589 4.660 -9.574 83 HB3 LEU 10 2HB LEU 10 -4.390 5.726 -8.845 84 HG LEU 10 HG LEU 10 -4.079 6.887 -10.954 85 HD11 LEU 10 1HD1 LEU 10 -5.772 6.278 -12.829 86 HD12 LEU 10 2HD1 LEU 10 -5.933 4.737 -11.988 87 HD13 LEU 10 3HD1 LEU 10 -4.368 5.232 -12.629 88 HD21 LEU 10 3HD2 LEU 10 -6.262 7.949 -11.114 89 HD22 LEU 10 1HD2 LEU 10 -5.949 7.543 -9.426 90 HD23 LEU 10 2HD2 LEU 10 -7.036 6.540 -10.390 91 H MET 11 H MET 11 -1.786 5.421 -8.808 92 HA MET 11 HA MET 11 -0.615 6.975 -10.932 93 HB2 MET 11 1HB MET 11 -0.770 7.708 -8.520 94 HB3 MET 11 2HB MET 11 0.488 6.525 -8.156 95 HG2 MET 11 1HG MET 11 1.991 7.614 -9.778 96 HG3 MET 11 2HG MET 11 0.735 8.796 -10.148 97 HE1 MET 11 3HE MET 11 2.295 11.472 -8.190 98 HE2 MET 11 1HE MET 11 0.924 11.059 -9.229 99 HE3 MET 11 2HE MET 11 2.557 10.589 -9.692 Start of MODEL 37 1 H1 ARG 1 1H ARG 1 4.064 2.233 6.176 2 H2 ARG 1 2H ARG 1 2.963 0.949 6.338 3 H3 ARG 1 3H ARG 1 2.823 2.033 5.037 4 HA ARG 1 HA ARG 1 5.402 1.007 4.955 5 HB2 ARG 1 1HB ARG 1 3.329 -0.895 5.888 6 HB3 ARG 1 2HB ARG 1 4.213 -1.468 4.481 7 HG2 ARG 1 1HG ARG 1 6.356 -0.954 5.730 8 HG3 ARG 1 2HG ARG 1 5.366 -0.639 7.155 9 HD2 ARG 1 1HD ARG 1 4.495 -2.896 7.126 10 HD3 ARG 1 2HD ARG 1 5.277 -3.225 5.583 11 HE ARG 1 HE ARG 1 7.378 -2.574 7.155 12 HH11 ARG 1 1HH2 ARG 1 4.668 -4.688 7.567 13 HH12 ARG 1 2HH2 ARG 1 5.514 -5.796 8.593 14 HH21 ARG 1 1HH1 ARG 1 8.491 -4.021 8.502 15 HH22 ARG 1 2HH1 ARG 1 7.677 -5.416 9.130 16 HA PRO 2 HA PRO 2 4.254 1.522 0.748 17 HB2 PRO 2 1HB PRO 2 5.863 -0.272 -0.558 18 HB3 PRO 2 2HB PRO 2 6.472 1.211 0.199 19 HG2 PRO 2 1HG PRO 2 6.485 -1.584 1.252 20 HG3 PRO 2 2HG PRO 2 7.770 -0.360 1.290 21 HD2 PRO 2 1HD PRO 2 6.192 -0.865 3.444 22 HD3 PRO 2 2HD PRO 2 6.840 0.754 3.114 23 H LYS 3 H LYS 3 3.797 -1.670 2.141 24 HA LYS 3 HA LYS 3 2.421 -2.674 -0.210 25 HB2 LYS 3 1HB LYS 3 2.007 -4.344 2.149 26 HB3 LYS 3 2HB LYS 3 2.808 -4.724 0.635 27 HG2 LYS 3 1HG LYS 3 4.811 -3.419 1.488 28 HG3 LYS 3 2HG LYS 3 4.020 -3.395 3.059 29 HD2 LYS 3 1HD LYS 3 3.930 -5.855 3.070 30 HD3 LYS 3 2HD LYS 3 4.695 -5.894 1.481 31 HE2 LYS 3 1HE LYS 3 6.639 -4.623 2.497 32 HE3 LYS 3 2HE LYS 3 5.899 -4.897 4.074 33 HZ1 LYS 3 3HZ LYS 3 7.398 -6.649 3.777 34 HZ2 LYS 3 1HZ LYS 3 6.937 -6.904 2.165 35 HZ3 LYS 3 2HZ LYS 3 5.880 -7.326 3.426 36 HA PRO 4 HA PRO 4 -1.397 -2.482 2.812 37 HB2 PRO 4 1HB PRO 4 -0.632 0.022 4.267 38 HB3 PRO 4 2HB PRO 4 -1.525 -1.393 4.857 39 HG2 PRO 4 1HG PRO 4 1.025 -0.946 5.514 40 HG3 PRO 4 2HG PRO 4 0.387 -2.586 5.280 41 HD2 PRO 4 1HD PRO 4 2.168 -0.997 3.494 42 HD3 PRO 4 2HD PRO 4 2.055 -2.741 3.716 43 H GLN 5 H GLN 5 0.341 0.468 1.912 44 HA GLN 5 HA GLN 5 -2.064 1.776 0.913 45 HB2 GLN 5 1HB GLN 5 0.849 2.594 0.973 46 HB3 GLN 5 2HB GLN 5 -0.453 3.606 0.348 47 HG2 GLN 5 1HG GLN 5 -0.430 2.450 3.148 48 HG3 GLN 5 2HG GLN 5 0.161 4.066 2.758 49 HE21 GLN 5 2HE2 GLN 5 -1.894 4.620 0.708 50 HE22 GLN 5 1HE2 GLN 5 -3.363 4.822 1.545 51 H GLN 6 H GLN 6 -1.871 -0.466 -0.500 52 HA GLN 6 HA GLN 6 -0.412 0.008 -2.975 53 HB2 GLN 6 1HB GLN 6 -1.838 -2.075 -3.679 54 HB3 GLN 6 2HB GLN 6 -0.531 -2.295 -2.518 55 HG2 GLN 6 1HG GLN 6 -2.639 -3.425 -1.814 56 HG3 GLN 6 2HG GLN 6 -2.112 -2.207 -0.658 57 HE21 GLN 6 2HE2 GLN 6 -3.339 -0.171 -0.572 58 HE22 GLN 6 1HE2 GLN 6 -4.890 -0.060 -1.264 59 H PHE 7 H PHE 7 -2.701 1.604 -1.683 60 HA PHE 7 HA PHE 7 -4.864 1.490 -3.548 61 HB2 PHE 7 1HB PHE 7 -4.109 3.428 -1.368 62 HB3 PHE 7 2HB PHE 7 -5.527 3.658 -2.390 63 HD1 PHE 7 HD2 PHE 7 -7.091 1.533 -2.637 64 HD2 PHE 7 HD1 PHE 7 -4.350 2.181 0.605 65 HE1 PHE 7 HE2 PHE 7 -8.383 -0.047 -1.228 66 HE2 PHE 7 HE1 PHE 7 -5.641 0.599 2.013 67 HZ PHE 7 HZ PHE 7 -7.658 -0.513 1.096 68 H PHE 8 H PHE 8 -1.891 2.252 -4.251 69 HA PHE 8 HA PHE 8 -2.074 4.902 -5.320 70 HB2 PHE 8 1HB PHE 8 -0.147 2.632 -5.845 71 HB3 PHE 8 2HB PHE 8 0.017 4.236 -6.556 72 HD1 PHE 8 HD1 PHE 8 0.023 6.259 -4.922 73 HD2 PHE 8 HD2 PHE 8 0.732 2.201 -3.705 74 HE1 PHE 8 HE1 PHE 8 1.124 7.072 -2.854 75 HE2 PHE 8 HE2 PHE 8 1.824 3.011 -1.633 76 HZ PHE 8 HZ PHE 8 2.026 5.449 -1.209 77 H GLY 9 H GLY 9 -2.524 1.642 -6.606 78 HA2 GLY 9 1HA GLY 9 -3.577 0.907 -8.521 79 HA3 GLY 9 2HA GLY 9 -4.273 2.519 -8.667 80 H LEU 10 H LEU 10 -0.998 2.877 -8.395 81 HA LEU 10 HA LEU 10 -0.677 3.717 -11.080 82 HB2 LEU 10 1HB LEU 10 0.526 4.796 -9.268 83 HB3 LEU 10 2HB LEU 10 1.306 3.277 -8.834 84 HG LEU 10 HG LEU 10 2.467 3.222 -10.967 85 HD11 LEU 10 1HD1 LEU 10 2.297 5.443 -12.356 86 HD12 LEU 10 2HD1 LEU 10 0.740 5.623 -11.547 87 HD13 LEU 10 3HD1 LEU 10 1.052 4.214 -12.559 88 HD21 LEU 10 3HD2 LEU 10 3.799 5.385 -10.691 89 HD22 LEU 10 1HD2 LEU 10 3.650 4.384 -9.246 90 HD23 LEU 10 2HD2 LEU 10 2.644 5.820 -9.431 91 H MET 11 H MET 11 0.355 0.875 -9.238 92 HA MET 11 HA MET 11 1.864 -0.265 -11.401 93 HB2 MET 11 1HB MET 11 0.807 -1.468 -8.829 94 HB3 MET 11 2HB MET 11 1.890 -2.296 -9.946 95 HG2 MET 11 1HG MET 11 2.510 0.347 -8.596 96 HG3 MET 11 2HG MET 11 3.099 -1.216 -8.041 97 HE1 MET 11 3HE MET 11 3.980 -2.793 -10.896 98 HE2 MET 11 1HE MET 11 4.399 -2.754 -9.178 99 HE3 MET 11 2HE MET 11 5.626 -2.417 -10.394 Start of MODEL 38 1 H1 ARG 1 1H ARG 1 1.838 0.706 7.029 2 H2 ARG 1 2H ARG 1 1.601 -0.891 6.499 3 H3 ARG 1 3H ARG 1 1.175 0.412 5.496 4 HA ARG 1 HA ARG 1 3.834 0.770 6.156 5 HB2 ARG 1 1HB ARG 1 3.022 -2.035 6.060 6 HB3 ARG 1 2HB ARG 1 4.163 -1.702 4.771 7 HG2 ARG 1 1HG ARG 1 5.628 -0.595 6.594 8 HG3 ARG 1 2HG ARG 1 4.569 -1.410 7.747 9 HD2 ARG 1 1HD ARG 1 5.068 -3.572 6.655 10 HD3 ARG 1 2HD ARG 1 6.138 -2.748 5.522 11 HE ARG 1 HE ARG 1 7.752 -2.728 7.185 12 HH11 ARG 1 1HH2 ARG 1 4.602 -3.164 8.548 13 HH12 ARG 1 2HH2 ARG 1 5.184 -3.430 10.157 14 HH21 ARG 1 1HH1 ARG 1 8.524 -3.077 9.295 15 HH22 ARG 1 2HH1 ARG 1 7.404 -3.381 10.580 16 HA PRO 2 HA PRO 2 3.761 2.077 1.906 17 HB2 PRO 2 1HB PRO 2 6.049 0.302 1.156 18 HB3 PRO 2 2HB PRO 2 5.896 2.065 1.018 19 HG2 PRO 2 1HG PRO 2 7.428 0.974 2.892 20 HG3 PRO 2 2HG PRO 2 6.455 2.418 3.235 21 HD2 PRO 2 1HD PRO 2 5.923 -0.438 4.008 22 HD3 PRO 2 2HD PRO 2 5.681 1.050 4.945 23 H LYS 3 H LYS 3 3.864 -1.407 2.389 24 HA LYS 3 HA LYS 3 3.064 -2.016 -0.316 25 HB2 LYS 3 1HB LYS 3 2.645 -4.249 1.508 26 HB3 LYS 3 2HB LYS 3 3.763 -4.105 0.152 27 HG2 LYS 3 1HG LYS 3 5.258 -2.740 1.669 28 HG3 LYS 3 2HG LYS 3 4.184 -3.186 2.993 29 HD2 LYS 3 1HD LYS 3 4.732 -5.475 2.837 30 HD3 LYS 3 2HD LYS 3 5.410 -5.297 1.220 31 HE2 LYS 3 1HE LYS 3 6.666 -3.749 3.462 32 HE3 LYS 3 2HE LYS 3 7.008 -5.473 3.331 33 HZ1 LYS 3 3HZ LYS 3 7.358 -4.796 0.825 34 HZ2 LYS 3 1HZ LYS 3 8.607 -4.669 1.965 35 HZ3 LYS 3 2HZ LYS 3 7.718 -3.291 1.525 36 HA PRO 4 HA PRO 4 -1.078 -3.316 1.860 37 HB2 PRO 4 1HB PRO 4 -1.644 -1.724 4.114 38 HB3 PRO 4 2HB PRO 4 -1.111 -3.414 4.145 39 HG2 PRO 4 1HG PRO 4 0.486 -0.923 4.479 40 HG3 PRO 4 2HG PRO 4 0.636 -2.480 5.313 41 HD2 PRO 4 1HD PRO 4 2.340 -1.810 3.373 42 HD3 PRO 4 2HD PRO 4 1.781 -3.478 3.529 43 H GLN 5 H GLN 5 0.163 0.005 1.824 44 HA GLN 5 HA GLN 5 -2.471 1.020 0.980 45 HB2 GLN 5 1HB GLN 5 -1.422 3.233 0.968 46 HB3 GLN 5 2HB GLN 5 -1.247 2.444 2.532 47 HG2 GLN 5 1HG GLN 5 1.043 2.244 2.329 48 HG3 GLN 5 2HG GLN 5 0.991 2.000 0.591 49 HE21 GLN 5 2HE2 GLN 5 -0.399 4.345 -0.211 50 HE22 GLN 5 1HE2 GLN 5 0.550 5.703 0.177 51 H GLN 6 H GLN 6 -1.898 -0.711 -0.772 52 HA GLN 6 HA GLN 6 -0.325 0.327 -2.969 53 HB2 GLN 6 1HB GLN 6 -0.867 -1.720 -4.085 54 HB3 GLN 6 2HB GLN 6 -0.548 -2.133 -2.403 55 HG2 GLN 6 1HG GLN 6 -3.219 -1.977 -3.816 56 HG3 GLN 6 2HG GLN 6 -2.517 -3.334 -2.952 57 HE21 GLN 6 2HE2 GLN 6 -4.019 -0.121 -2.462 58 HE22 GLN 6 1HE2 GLN 6 -4.449 -0.404 -0.845 59 H PHE 7 H PHE 7 -2.518 1.918 -1.942 60 HA PHE 7 HA PHE 7 -4.740 1.721 -3.725 61 HB2 PHE 7 1HB PHE 7 -3.904 4.130 -2.110 62 HB3 PHE 7 2HB PHE 7 -5.509 3.776 -2.740 63 HD1 PHE 7 HD2 PHE 7 -6.237 1.162 -2.061 64 HD2 PHE 7 HD1 PHE 7 -3.722 3.823 0.197 65 HE1 PHE 7 HE2 PHE 7 -6.781 -0.077 0.012 66 HE2 PHE 7 HE1 PHE 7 -4.277 2.585 2.268 67 HZ PHE 7 HZ PHE 7 -5.805 0.635 2.178 68 H PHE 8 H PHE 8 -1.748 2.269 -4.574 69 HA PHE 8 HA PHE 8 -1.922 4.764 -5.998 70 HB2 PHE 8 1HB PHE 8 0.022 2.466 -6.356 71 HB3 PHE 8 2HB PHE 8 0.216 4.104 -6.983 72 HD1 PHE 8 HD1 PHE 8 0.173 6.050 -5.266 73 HD2 PHE 8 HD2 PHE 8 0.783 1.940 -4.196 74 HE1 PHE 8 HE1 PHE 8 1.159 6.760 -3.103 75 HE2 PHE 8 HE2 PHE 8 1.762 2.641 -2.032 76 HZ PHE 8 HZ PHE 8 1.954 5.055 -1.485 77 H GLY 9 H GLY 9 -3.532 1.975 -6.412 78 HA2 GLY 9 1HA GLY 9 -3.294 1.120 -9.018 79 HA3 GLY 9 2HA GLY 9 -4.830 1.198 -8.159 80 H LEU 10 H LEU 10 -4.184 4.229 -7.926 81 HA LEU 10 HA LEU 10 -5.823 5.073 -10.105 82 HB2 LEU 10 1HB LEU 10 -4.083 6.609 -8.165 83 HB3 LEU 10 2HB LEU 10 -5.188 7.369 -9.307 84 HG LEU 10 HG LEU 10 -6.056 5.313 -7.256 85 HD11 LEU 10 1HD1 LEU 10 -6.260 8.333 -7.104 86 HD12 LEU 10 2HD1 LEU 10 -5.100 7.361 -6.200 87 HD13 LEU 10 3HD1 LEU 10 -6.827 7.182 -5.894 88 HD21 LEU 10 3HD2 LEU 10 -7.471 7.102 -9.237 89 HD22 LEU 10 1HD2 LEU 10 -8.289 6.633 -7.748 90 HD23 LEU 10 2HD2 LEU 10 -7.751 5.399 -8.879 91 H MET 11 H MET 11 -2.375 5.235 -9.395 92 HA MET 11 HA MET 11 -1.745 6.591 -11.877 93 HB2 MET 11 1HB MET 11 -0.080 5.442 -9.639 94 HB3 MET 11 2HB MET 11 0.622 6.201 -11.070 95 HG2 MET 11 1HG MET 11 -0.609 8.279 -10.574 96 HG3 MET 11 2HG MET 11 -1.328 7.518 -9.156 97 HE1 MET 11 3HE MET 11 -0.621 9.179 -7.501 98 HE2 MET 11 1HE MET 11 0.074 10.208 -8.761 99 HE3 MET 11 2HE MET 11 0.994 9.854 -7.301 Start of MODEL 39 1 H1 ARG 1 1H ARG 1 2.672 0.518 7.030 2 H2 ARG 1 2H ARG 1 1.677 0.648 5.658 3 H3 ARG 1 3H ARG 1 2.590 1.984 6.179 4 HA ARG 1 HA ARG 1 4.585 1.090 5.476 5 HB2 ARG 1 1HB ARG 1 3.101 -1.438 5.916 6 HB3 ARG 1 2HB ARG 1 4.183 -1.483 4.539 7 HG2 ARG 1 1HG ARG 1 6.027 -0.648 6.027 8 HG3 ARG 1 2HG ARG 1 4.925 -0.824 7.393 9 HD2 ARG 1 1HD ARG 1 5.412 -3.141 5.516 10 HD3 ARG 1 2HD ARG 1 6.535 -2.798 6.829 11 HE ARG 1 HE ARG 1 3.913 -3.940 7.085 12 HH11 ARG 1 1HH2 ARG 1 6.309 -1.942 8.582 13 HH12 ARG 1 2HH2 ARG 1 5.770 -2.267 10.197 14 HH21 ARG 1 1HH1 ARG 1 3.202 -4.374 9.200 15 HH22 ARG 1 2HH1 ARG 1 4.013 -3.645 10.547 16 HA PRO 2 HA PRO 2 3.551 2.035 1.311 17 HB2 PRO 2 1HB PRO 2 5.630 0.932 -0.109 18 HB3 PRO 2 2HB PRO 2 5.794 2.375 0.910 19 HG2 PRO 2 1HG PRO 2 6.488 -0.461 1.531 20 HG3 PRO 2 2HG PRO 2 7.400 1.023 1.874 21 HD2 PRO 2 1HD PRO 2 5.912 -0.220 3.771 22 HD3 PRO 2 2HD PRO 2 6.113 1.542 3.746 23 H LYS 3 H LYS 3 3.846 -1.342 2.131 24 HA LYS 3 HA LYS 3 2.887 -2.270 -0.438 25 HB2 LYS 3 1HB LYS 3 2.670 -4.312 1.618 26 HB3 LYS 3 2HB LYS 3 3.707 -4.270 0.199 27 HG2 LYS 3 1HG LYS 3 5.228 -2.704 1.525 28 HG3 LYS 3 2HG LYS 3 4.255 -3.124 2.933 29 HD2 LYS 3 1HD LYS 3 4.855 -5.436 2.779 30 HD3 LYS 3 2HD LYS 3 5.569 -5.213 1.182 31 HE2 LYS 3 1HE LYS 3 7.406 -3.983 2.051 32 HE3 LYS 3 2HE LYS 3 6.613 -3.750 3.608 33 HZ1 LYS 3 3HZ LYS 3 7.526 -6.349 2.497 34 HZ2 LYS 3 1HZ LYS 3 6.747 -6.134 3.989 35 HZ3 LYS 3 2HZ LYS 3 8.291 -5.472 3.737 36 HA PRO 4 HA PRO 4 -1.059 -3.373 2.138 37 HB2 PRO 4 1HB PRO 4 -1.487 -1.708 4.342 38 HB3 PRO 4 2HB PRO 4 -0.824 -3.351 4.422 39 HG2 PRO 4 1HG PRO 4 0.606 -0.734 4.432 40 HG3 PRO 4 2HG PRO 4 0.928 -2.202 5.376 41 HD2 PRO 4 1HD PRO 4 2.403 -1.584 3.230 42 HD3 PRO 4 2HD PRO 4 2.013 -3.268 3.599 43 H GLN 5 H GLN 5 0.129 -0.041 1.996 44 HA GLN 5 HA GLN 5 -2.526 0.927 1.153 45 HB2 GLN 5 1HB GLN 5 -1.664 3.144 1.451 46 HB3 GLN 5 2HB GLN 5 -1.221 2.203 2.865 47 HG2 GLN 5 1HG GLN 5 0.968 2.719 2.529 48 HG3 GLN 5 2HG GLN 5 0.930 1.893 0.980 49 HE21 GLN 5 2HE2 GLN 5 -1.020 3.797 -0.235 50 HE22 GLN 5 1HE2 GLN 5 -0.159 5.245 -0.484 51 H GLN 6 H GLN 6 -1.828 -0.703 -0.681 52 HA GLN 6 HA GLN 6 -0.230 0.546 -2.762 53 HB2 GLN 6 1HB GLN 6 -1.159 -1.506 -4.079 54 HB3 GLN 6 2HB GLN 6 0.002 -1.792 -2.786 55 HG2 GLN 6 1HG GLN 6 -1.957 -3.339 -2.689 56 HG3 GLN 6 2HG GLN 6 -1.788 -2.366 -1.235 57 HE21 GLN 6 2HE2 GLN 6 -3.462 -0.859 -0.739 58 HE22 GLN 6 1HE2 GLN 6 -4.873 -0.705 -1.679 59 H PHE 7 H PHE 7 -2.447 2.036 -1.814 60 HA PHE 7 HA PHE 7 -4.666 1.727 -3.582 61 HB2 PHE 7 1HB PHE 7 -3.892 4.060 -1.822 62 HB3 PHE 7 2HB PHE 7 -5.451 3.853 -2.620 63 HD1 PHE 7 HD2 PHE 7 -6.530 1.405 -2.236 64 HD2 PHE 7 HD1 PHE 7 -3.749 3.344 0.404 65 HE1 PHE 7 HE2 PHE 7 -7.297 -0.031 -0.369 66 HE2 PHE 7 HE1 PHE 7 -4.521 1.910 2.269 67 HZ PHE 7 HZ PHE 7 -6.298 0.223 1.885 68 H PHE 8 H PHE 8 -1.947 2.105 -4.767 69 HA PHE 8 HA PHE 8 -1.880 4.694 -6.004 70 HB2 PHE 8 1HB PHE 8 -0.499 2.109 -6.757 71 HB3 PHE 8 2HB PHE 8 -0.117 3.700 -7.410 72 HD1 PHE 8 HD2 PHE 8 0.478 5.570 -5.705 73 HD2 PHE 8 HD1 PHE 8 0.546 1.378 -4.783 74 HE1 PHE 8 HE2 PHE 8 1.951 6.022 -3.763 75 HE2 PHE 8 HE1 PHE 8 2.017 1.828 -2.835 76 HZ PHE 8 HZ PHE 8 2.721 4.153 -2.328 77 H GLY 9 H GLY 9 -2.975 1.476 -6.982 78 HA2 GLY 9 1HA GLY 9 -4.617 0.917 -8.527 79 HA3 GLY 9 2HA GLY 9 -4.837 2.633 -8.866 80 H LEU 10 H LEU 10 -1.616 2.202 -9.016 81 HA LEU 10 HA LEU 10 -1.514 2.394 -11.852 82 HB2 LEU 10 1HB LEU 10 0.522 2.196 -9.661 83 HB3 LEU 10 2HB LEU 10 1.050 1.937 -11.317 84 HG LEU 10 HG LEU 10 1.227 4.327 -10.397 85 HD11 LEU 10 1HD1 LEU 10 -0.477 4.152 -12.885 86 HD12 LEU 10 2HD1 LEU 10 1.201 3.616 -12.869 87 HD13 LEU 10 3HD1 LEU 10 0.809 5.293 -12.515 88 HD21 LEU 10 3HD2 LEU 10 -0.690 5.651 -10.143 89 HD22 LEU 10 1HD2 LEU 10 -1.173 4.124 -9.417 90 HD23 LEU 10 2HD2 LEU 10 -1.712 4.532 -11.041 91 H MET 11 H MET 11 -0.907 -0.149 -9.519 92 HA MET 11 HA MET 11 -0.048 -2.080 -11.466 93 HB2 MET 11 1HB MET 11 -0.846 -2.248 -8.562 94 HB3 MET 11 2HB MET 11 -0.324 -3.651 -9.497 95 HG2 MET 11 1HG MET 11 1.814 -2.532 -9.994 96 HG3 MET 11 2HG MET 11 1.289 -1.117 -9.083 97 HE1 MET 11 3HE MET 11 3.728 -1.839 -8.523 98 HE2 MET 11 1HE MET 11 4.100 -2.679 -7.010 99 HE3 MET 11 2HE MET 11 3.231 -1.146 -6.982 Start of MODEL 40 1 H1 ARG 1 1H ARG 1 2.626 0.972 6.347 2 H2 ARG 1 2H ARG 1 1.811 1.041 4.859 3 H3 ARG 1 3H ARG 1 2.714 2.375 5.399 4 HA ARG 1 HA ARG 1 4.709 1.435 4.916 5 HB2 ARG 1 1HB ARG 1 3.290 -0.961 5.794 6 HB3 ARG 1 2HB ARG 1 4.222 -1.324 4.349 7 HG2 ARG 1 1HG ARG 1 6.200 -0.166 5.577 8 HG3 ARG 1 2HG ARG 1 5.211 -0.342 7.029 9 HD2 ARG 1 1HD ARG 1 4.982 -2.804 6.415 10 HD3 ARG 1 2HD ARG 1 6.226 -2.527 5.199 11 HE ARG 1 HE ARG 1 7.810 -2.383 6.907 12 HH11 ARG 1 1HH2 ARG 1 4.582 -2.293 8.159 13 HH12 ARG 1 2HH2 ARG 1 5.076 -2.456 9.812 14 HH21 ARG 1 1HH1 ARG 1 8.459 -2.597 9.068 15 HH22 ARG 1 2HH1 ARG 1 7.270 -2.630 10.326 16 HA PRO 2 HA PRO 2 4.172 1.429 0.510 17 HB2 PRO 2 1HB PRO 2 5.873 -1.005 0.155 18 HB3 PRO 2 2HB PRO 2 6.070 0.617 -0.535 19 HG2 PRO 2 1HG PRO 2 7.647 -0.232 1.428 20 HG3 PRO 2 2HG PRO 2 7.078 1.449 1.372 21 HD2 PRO 2 1HD PRO 2 6.105 -0.811 3.097 22 HD3 PRO 2 2HD PRO 2 6.346 0.900 3.506 23 H LYS 3 H LYS 3 3.668 -1.711 2.074 24 HA LYS 3 HA LYS 3 2.220 -2.758 -0.210 25 HB2 LYS 3 1HB LYS 3 1.761 -4.417 2.115 26 HB3 LYS 3 2HB LYS 3 2.641 -4.788 0.649 27 HG2 LYS 3 1HG LYS 3 3.898 -3.184 2.883 28 HG3 LYS 3 2HG LYS 3 3.948 -4.936 2.828 29 HD2 LYS 3 1HD LYS 3 5.023 -4.866 0.623 30 HD3 LYS 3 2HD LYS 3 4.957 -3.105 0.635 31 HE2 LYS 3 1HE LYS 3 7.181 -3.835 1.330 32 HE3 LYS 3 2HE LYS 3 6.352 -3.100 2.700 33 HZ1 LYS 3 3HZ LYS 3 7.538 -5.399 2.932 34 HZ2 LYS 3 1HZ LYS 3 6.088 -5.989 2.282 35 HZ3 LYS 3 2HZ LYS 3 6.069 -5.100 3.730 36 HA PRO 4 HA PRO 4 -1.584 -2.447 2.810 37 HB2 PRO 4 1HB PRO 4 -0.747 -0.013 4.341 38 HB3 PRO 4 2HB PRO 4 -1.677 -1.422 4.888 39 HG2 PRO 4 1HG PRO 4 0.896 -1.046 5.556 40 HG3 PRO 4 2HG PRO 4 0.201 -2.660 5.322 41 HD2 PRO 4 1HD PRO 4 2.059 -1.151 3.553 42 HD3 PRO 4 2HD PRO 4 1.852 -2.891 3.744 43 H GLN 5 H GLN 5 0.355 0.365 1.953 44 HA GLN 5 HA GLN 5 -1.939 1.852 0.912 45 HB2 GLN 5 1HB GLN 5 1.021 2.467 1.093 46 HB3 GLN 5 2HB GLN 5 -0.168 3.557 0.377 47 HG2 GLN 5 1HG GLN 5 -0.413 2.460 3.189 48 HG3 GLN 5 2HG GLN 5 0.362 4.002 2.820 49 HE21 GLN 5 2HE2 GLN 5 -1.432 4.814 0.673 50 HE22 GLN 5 1HE2 GLN 5 -2.944 5.146 1.384 51 H GLN 6 H GLN 6 -1.863 -0.405 -0.444 52 HA GLN 6 HA GLN 6 -0.289 -0.109 -2.878 53 HB2 GLN 6 1HB GLN 6 -1.813 -2.108 -3.571 54 HB3 GLN 6 2HB GLN 6 -0.602 -2.380 -2.317 55 HG2 GLN 6 1HG GLN 6 -2.849 -3.317 -1.735 56 HG3 GLN 6 2HG GLN 6 -2.275 -2.129 -0.570 57 HE21 GLN 6 2HE2 GLN 6 -3.483 -0.173 -0.336 58 HE22 GLN 6 1HE2 GLN 6 -4.910 0.145 -1.208 59 H PHE 7 H PHE 7 -2.534 1.634 -1.667 60 HA PHE 7 HA PHE 7 -4.612 1.662 -3.624 61 HB2 PHE 7 1HB PHE 7 -3.832 3.547 -1.408 62 HB3 PHE 7 2HB PHE 7 -5.197 3.853 -2.482 63 HD1 PHE 7 HD1 PHE 7 -6.864 1.823 -2.791 64 HD2 PHE 7 HD2 PHE 7 -4.205 2.301 0.548 65 HE1 PHE 7 HE1 PHE 7 -8.288 0.308 -1.439 66 HE2 PHE 7 HE2 PHE 7 -5.629 0.786 1.900 67 HZ PHE 7 HZ PHE 7 -7.668 -0.214 0.904 68 H PHE 8 H PHE 8 -1.809 1.974 -4.587 69 HA PHE 8 HA PHE 8 -1.519 4.712 -5.410 70 HB2 PHE 8 1HB PHE 8 -0.182 2.222 -6.502 71 HB3 PHE 8 2HB PHE 8 0.316 3.884 -6.812 72 HD1 PHE 8 HD1 PHE 8 0.564 5.355 -4.555 73 HD2 PHE 8 HD2 PHE 8 0.975 1.085 -4.813 74 HE1 PHE 8 HE1 PHE 8 1.915 5.358 -2.476 75 HE2 PHE 8 HE2 PHE 8 2.326 1.092 -2.733 76 HZ PHE 8 HZ PHE 8 2.793 3.227 -1.565 77 H GLY 9 H GLY 9 -4.080 3.773 -6.018 78 HA2 GLY 9 1HA GLY 9 -4.562 2.756 -8.544 79 HA3 GLY 9 2HA GLY 9 -5.600 3.933 -7.745 80 H LEU 10 H LEU 10 -3.493 5.974 -7.624 81 HA LEU 10 HA LEU 10 -3.866 7.066 -10.277 82 HB2 LEU 10 1HB LEU 10 -4.177 8.536 -8.389 83 HB3 LEU 10 2HB LEU 10 -2.587 8.127 -7.747 84 HG LEU 10 HG LEU 10 -1.502 9.173 -9.643 85 HD11 LEU 10 1HD1 LEU 10 -4.326 9.350 -10.686 86 HD12 LEU 10 2HD1 LEU 10 -2.866 8.819 -11.519 87 HD13 LEU 10 3HD1 LEU 10 -3.128 10.534 -11.211 88 HD21 LEU 10 3HD2 LEU 10 -2.072 11.471 -9.174 89 HD22 LEU 10 1HD2 LEU 10 -2.291 10.557 -7.682 90 HD23 LEU 10 2HD2 LEU 10 -3.692 11.013 -8.652 91 H MET 11 H MET 11 -2.485 6.731 -11.871 92 HA MET 11 HA MET 11 0.134 5.579 -11.381 93 HB2 MET 11 1HB MET 11 -1.355 6.334 -13.901 94 HB3 MET 11 2HB MET 11 0.275 5.662 -13.903 95 HG2 MET 11 1HG MET 11 -0.497 3.648 -12.778 96 HG3 MET 11 2HG MET 11 -2.112 4.332 -12.593 97 HE1 MET 11 3HE MET 11 -0.013 2.861 -16.369 98 HE2 MET 11 1HE MET 11 0.675 3.286 -14.795 99 HE3 MET 11 2HE MET 11 0.249 4.550 -15.946