*HEADER NEUROPEPTIDE 31-DEC-09 SMS20116 *TITLE SUBSTANCE P IN DMPC:CHAPS Q=0.25 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 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 HB#) 4 2.2 1 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 0 assign (residue 2 and name HA) (residue 2 and name HB#) 4 2.2 0 assign (residue 2 and name HA) (residue 2 and name HG#) 4 2.2 0 assign (residue 2 and name HA) (residue 2 and name HD#) 4 2.2 2 assign (residue 2 and name HD#) (residue 2 and name HB#) 4 2.2 0 assign (residue 2 and name HD#) (residue 2 and name HG#) 4 2.2 0 assign (residue 2 and name HB#) (residue 2 and name HD#) 3 1.2 .5 assign (residue 2 and name HG#) (residue 2 and name HB#) 4 2.2 1 assign (residue 2 and name HA) (residue 2 and name HG#) 4 2.2 0 assign (residue 3 and name HA) (residue 3 and name HD#) 3 1.2 .5 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 HG#) 4 2.2 0 assign (residue 3 and name HA) (residue 3 and name HN) 3 1.2 .5 assign (residue 3 and name HB#) (residue 3 and name HD#) 4 2.2 1 assign (residue 3 and name HB#) (residue 3 and name HE#) 4 2.2 1 assign (residue 3 and name HB#) (residue 3 and name HG#) 4 2.2 1 assign (residue 3 and name HD#) (residue 3 and name HE#) 4 2.2 1 assign (residue 3 and name HD#) (residue 3 and name HN) 4 2.2 2 assign (residue 3 and name HD#) (residue 3 and name HG#) 4 2.2 1 assign (residue 3 and name HG#) (residue 3 and name HE#) 3 1.2 .5 assign (residue 4 and name HA) (residue 4 and name HB#) 3 1.2 .5 assign (residue 4 and name HA) (residue 4 and name HG#) 4 2.2 0 assign (residue 4 and name HA) (residue 4 and name HD#) 4 2.2 1 assign (residue 4 and name HB#) (residue 4 and name HG#) 4 2.2 0 assign (residue 4 and name HB#) (residue 4 and name HA) 4 2.2 1 assign (residue 4 and name HG#) (residue 4 and name HA) 4 2.2 1 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 HN) 4 2.2 0 assign (residue 5 and name HA) (residue 5 and name HE21) 4 2.2 1 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 0 assign (residue 5 and name HG#) (residue 5 and name HE21) 4 2.2 0 assign (residue 5 and name HG#) (residue 5 and name HE21) 4 2.2 0 assign (residue 5 and name HE21) (residue 5 and name HE22) 4 2.2 0 assign (residue 6 and name HA) (residue 6 and name HB#) 4 2.2 1 assign (residue 6 and name HB#) (residue 6 and name HG#) 4 2.2 2 assign (residue 6 and name HA) (residue 6 and name HG#) 3 1.2 .5 assign (residue 6 and name HE21) (residue 6 and name HE22) 4 2.2 1 assign (residue 6 and name HB#) (residue 6 and name HG#) 4 2.2 0 assign (residue 6 and name HA) (residue 6 and name HE21) 4 2.2 1 assign (residue 6 and name HB#) (residue 6 and name HN) 4 2.2 0 assign (residue 7 and name HA) (residue 7 and name HB#) 3 1.2 .5 assign (residue 7 and name HB#) (residue 7 and name HD#) 4 2.2 0 assign (residue 7 and name HA) (residue 7 and name HN) 3 1.2 .5 assign (residue 7 and name HA) (residue 7 and name HD#) 4 2.2 1 assign (residue 7 and name HD#) (residue 7 and name HE#) 4 2.2 0 assign (residue 8 and name HA) (residue 8 and name HN) 3 1.2 .5 assign (residue 8 and name HB#) (residue 8 and name HD#) 4 2.2 1 assign (residue 8 and name HA) (residue 8 and name HB#) 3 1.2 .5 assign (residue 8 and name HB#) (residue 8 and name HE#) 4 2.2 1 assign (residue 9 and name HA#) (residue 9 and name HN) 3 1.2 .5 assign (residue 10 and name HA) (residue 10 and name HB#) 3 1.2 .5 assign (residue 10 and name HA) (residue 10 and name HG#) 3 1.2 .5 assign (residue 10 and name HA) (residue 10 and name HD#) 3 1.2 .5 assign (residue 10 and name HA) (residue 10 and name HN) 4 2.2 1 assign (residue 10 and name HA) (residue 10 and name HD#) 4 2.2 0 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 11 and name HA) (residue 11 and name HG#) 4 2.2 1 assign (residue 11 and name HA) (residue 11 and name HB#) 3 1.2 .5 assign (residue 11 and name HA) (residue 11 and name HN) 4 2.2 0 assign (residue 11 and name HB#) (residue 11 and name HG#) 4 2.2 0 ! interresidue i-j assign (residue 1 and name HA) (residue 2 and name HD#) 4 2.2 0 assign (residue 3 and name HA) (residue 4 and name HD#) 4 2.2 0 assign (residue 3 and name HA) (residue 4 and name HD#) 4 2.2 1 assign (residue 3 and name HG#) (residue 4 and name HD#) 4 2.2 1 assign (residue 3 and name HB#) (residue 5 and name HB#) 4 2.2 2 assign (residue 3 and name HA) (residue 4 and name HB#) 4 2.2 2 assign (residue 3 and name HA) (residue 4 and name HG#) 4 2.2 2 assign (residue 4 and name HA) (residue 5 and name HN) 4 2.2 0 assign (residue 4 and name HA) (residue 5 and name HE22) 4 2.2 1 assign (residue 4 and name HA) (residue 6 and name HE22) 4 2.2 2 assign (residue 4 and name HA) (residue 7 and name HN) 4 2.2 1 assign (residue 4 and name HA) (residue 8 and name HN) 4 2.2 2 assign (residue 4 and name HD#) (residue 3 and name HG#) 4 2.2 1 assign (residue 5 and name HN) (residue 7 and name HN) 4 2.2 0 assign (residue 5 and name HN) (residue 8 and name HN) 4 2.2 2 assign (residue 5 and name HB#) (residue 3 and name HB#) 4 2.2 2 assign (residue 5 and name HG#) (residue 3 and name HB#) 4 2.2 0 assign (residue 5 and name HB#) (residue 6 and name HB#) 4 2.2 1 assign (residue 5 and name HG#) (residue 6 and name HG#) 4 2.2 1 assign (residue 5 and name HB#) (residue 4 and name HB#) 4 2.2 1 assign (residue 5 and name HB#) (residue 4 and name HG#) 4 2.2 2 assign (residue 5 and name HG#) (residue 4 and name HB#) 4 2.2 2 assign (residue 5 and name HG#) (residue 4 and name HG#) 4 2.2 0 assign (residue 5 and name HB#) (residue 6 and name HG#) 4 2.2 1 assign (residue 6 and name HB#) (residue 5 and name HB#) 4 2.2 1 assign (residue 6 and name HB#) (residue 5 and name HG#) 4 2.2 1 assign (residue 7 and name HA) (residue 5 and name HE21) 4 2.2 2 assign (residue 7 and name HA) (residue 6 and name HN) 4 2.2 1 assign (residue 7 and name HA) (residue 6 and name HE21) 4 2.2 2 assign (residue 7 and name HA) (residue 8 and name HN) 4 2.2 1 assign (residue 7 and name HA) (residue 8 and name HD#) 4 2.2 2 assign (residue 7 and name HA) (residue 10 and name HN) 4 2.2 1 assign (residue 7 and name HB#) (residue 5 and name HE22) 4 2.2 2 assign (residue 7 and name HA) (residue 8 and name HA) 4 2.2 1 assign (residue 7 and name HB#) (residue 8 and name HB#) 4 2.2 1 assign (residue 7 and name HA) (residue 9 and name HA#) 4 2.2 2 assign (residue 8 and name HA) (residue 9 and name HA#) 4 2.2 1 assign (residue 7 and name HN) (residue 5 and name HA) 4 2.2 2 assign (residue 7 and name HN) (residue 5 and name HN) 4 2.2 1 assign (residue 7 and name HA) (residue 9 and name HN) 4 2.2 1 assign (residue 7 and name HN) (residue 9 and name HN) 4 2.2 1 assign (residue 8 and name HN) (residue 9 and name HN) 4 2.2 1 assign (residue 8 and name HB#) (residue 10 and name HN) 4 2.2 1 assign (residue 9 and name HA#) (residue 7 and name HA) 4 2.2 2 assign (residue 9 and name HA#) (residue 8 and name HA) 4 2.2 0 assign (residue 10 and name HA) (residue 8 and name HB#) 4 2.2 2 assign (residue 10 and name HB#) (residue 11 and name HG#) 4 2.2 1 assign (residue 10 and name HG#) (residue 11 and name HG#) 4 2.2 1 assign (residue 10 and name HD#) (residue 11 and name HB#) 4 2.2 0 assign (residue 11 and name HB#) (residue 10 and name HB#) 4 2.2 1 assign (residue 11 and name HB#) (residue 10 and name HG#) 4 2.2 1 assign (residue 9 and name HA#) (residue 7 and name HB#) 4 2.2 2 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 -1.757 -11.025 5.317 2 H2 ARG 1 2H ARG 1 -0.177 -11.267 4.739 3 H3 ARG 1 3H ARG 1 -1.369 -10.612 3.718 4 HA ARG 1 HA ARG 1 -1.344 -8.951 5.886 5 HB2 ARG 1 1HB ARG 1 0.848 -10.174 6.405 6 HB3 ARG 1 2HB ARG 1 1.496 -9.409 4.954 7 HG2 ARG 1 1HG ARG 1 1.002 -7.191 5.872 8 HG3 ARG 1 2HG ARG 1 0.280 -7.926 7.304 9 HD2 ARG 1 1HD ARG 1 2.433 -8.961 7.876 10 HD3 ARG 1 2HD ARG 1 3.161 -8.272 6.428 11 HE ARG 1 HE ARG 1 2.013 -6.203 7.991 12 HH11 ARG 1 1HH1 ARG 1 4.622 -8.475 7.931 13 HH12 ARG 1 2HH1 ARG 1 5.690 -7.484 8.868 14 HH21 ARG 1 1HH2 ARG 1 3.409 -4.898 9.221 15 HH22 ARG 1 2HH2 ARG 1 5.003 -5.460 9.599 16 HA PRO 2 HA PRO 2 -1.741 -6.698 2.016 17 HB2 PRO 2 1HB PRO 2 -1.903 -4.127 2.978 18 HB3 PRO 2 2HB PRO 2 -3.248 -5.283 3.054 19 HG2 PRO 2 1HG PRO 2 -1.289 -4.521 5.180 20 HG3 PRO 2 2HG PRO 2 -3.042 -4.768 5.300 21 HD2 PRO 2 1HD PRO 2 -1.264 -6.665 6.087 22 HD3 PRO 2 2HD PRO 2 -2.847 -7.089 5.399 23 H LYS 3 H LYS 3 -0.388 -5.680 0.558 24 HA LYS 3 HA LYS 3 2.380 -5.571 1.191 25 HB2 LYS 3 1HB LYS 3 0.804 -4.692 -1.228 26 HB3 LYS 3 2HB LYS 3 2.563 -4.626 -1.143 27 HG2 LYS 3 1HG LYS 3 2.282 -7.186 -0.412 28 HG3 LYS 3 2HG LYS 3 0.748 -7.019 -1.264 29 HD2 LYS 3 1HD LYS 3 2.011 -6.146 -3.244 30 HD3 LYS 3 2HD LYS 3 3.510 -6.491 -2.383 31 HE2 LYS 3 1HE LYS 3 2.533 -8.900 -2.125 32 HE3 LYS 3 2HE LYS 3 1.459 -8.427 -3.442 33 HZ1 LYS 3 3HZ LYS 3 4.274 -7.808 -3.802 34 HZ2 LYS 3 1HZ LYS 3 3.136 -8.394 -4.919 35 HZ3 LYS 3 2HZ LYS 3 3.872 -9.459 -3.822 36 HA PRO 4 HA PRO 4 2.206 -1.390 2.848 37 HB2 PRO 4 1HB PRO 4 4.888 -0.893 3.110 38 HB3 PRO 4 2HB PRO 4 3.978 -1.952 4.206 39 HG2 PRO 4 1HG PRO 4 5.720 -2.680 1.892 40 HG3 PRO 4 2HG PRO 4 5.606 -3.431 3.495 41 HD2 PRO 4 1HD PRO 4 4.390 -4.483 1.290 42 HD3 PRO 4 2HD PRO 4 3.722 -4.672 2.927 43 H GLN 5 H GLN 5 3.816 -2.112 -0.158 44 HA GLN 5 HA GLN 5 4.742 0.436 -0.845 45 HB2 GLN 5 1HB GLN 5 4.164 -0.468 -3.306 46 HB3 GLN 5 2HB GLN 5 5.531 -1.076 -2.383 47 HG2 GLN 5 1HG GLN 5 4.308 -2.945 -3.308 48 HG3 GLN 5 2HG GLN 5 4.098 -2.950 -1.566 49 HE21 GLN 5 2HE2 GLN 5 1.940 -2.612 -0.736 50 HE22 GLN 5 1HE2 GLN 5 0.589 -2.466 -1.762 51 H GLN 6 H GLN 6 1.503 -0.916 -1.195 52 HA GLN 6 HA GLN 6 0.465 1.261 -2.708 53 HB2 GLN 6 1HB GLN 6 -1.657 0.229 -2.435 54 HB3 GLN 6 2HB GLN 6 -0.495 -1.093 -2.555 55 HG2 GLN 6 1HG GLN 6 -0.409 -0.932 0.052 56 HG3 GLN 6 2HG GLN 6 -1.926 -0.053 -0.114 57 HE21 GLN 6 2HE2 GLN 6 -0.398 -3.196 -0.428 58 HE22 GLN 6 1HE2 GLN 6 -1.832 -4.076 -0.699 59 H PHE 7 H PHE 7 1.397 0.961 0.509 60 HA PHE 7 HA PHE 7 -0.557 2.393 1.892 61 HB2 PHE 7 1HB PHE 7 1.364 1.196 2.943 62 HB3 PHE 7 2HB PHE 7 2.425 2.490 2.382 63 HD1 PHE 7 HD1 PHE 7 -0.533 1.755 4.521 64 HD2 PHE 7 HD2 PHE 7 2.554 4.574 3.528 65 HE1 PHE 7 HE1 PHE 7 -1.139 3.118 6.502 66 HE2 PHE 7 HE2 PHE 7 1.948 5.935 5.511 67 HZ PHE 7 HZ PHE 7 0.102 5.207 6.997 68 H PHE 8 H PHE 8 2.342 3.528 0.194 69 HA PHE 8 HA PHE 8 2.081 6.278 0.749 70 HB2 PHE 8 1HB PHE 8 3.301 4.797 -1.573 71 HB3 PHE 8 2HB PHE 8 3.469 6.536 -1.332 72 HD1 PHE 8 HD1 PHE 8 4.738 7.433 0.583 73 HD2 PHE 8 HD2 PHE 8 4.435 3.207 -0.124 74 HE1 PHE 8 HE1 PHE 8 6.605 7.034 2.166 75 HE2 PHE 8 HE2 PHE 8 6.301 2.808 1.460 76 HZ PHE 8 HZ PHE 8 7.386 4.722 2.605 77 H GLY 9 H GLY 9 1.045 4.360 -2.030 78 HA2 GLY 9 1HA GLY 9 -0.830 6.533 -2.770 79 HA3 GLY 9 2HA GLY 9 -0.017 5.499 -3.944 80 H LEU 10 H LEU 10 -2.282 5.467 -1.242 81 HA LEU 10 HA LEU 10 -3.128 2.811 -1.507 82 HB2 LEU 10 1HB LEU 10 -5.313 3.786 -0.438 83 HB3 LEU 10 2HB LEU 10 -3.817 3.801 0.492 84 HG LEU 10 HG LEU 10 -4.265 6.190 -1.249 85 HD11 LEU 10 1HD1 LEU 10 -6.531 5.914 -0.427 86 HD12 LEU 10 2HD1 LEU 10 -5.768 7.240 0.451 87 HD13 LEU 10 3HD1 LEU 10 -5.944 5.662 1.218 88 HD21 LEU 10 3HD2 LEU 10 -2.381 5.706 0.513 89 HD22 LEU 10 1HD2 LEU 10 -3.600 6.172 1.695 90 HD23 LEU 10 2HD2 LEU 10 -3.097 7.315 0.451 91 H MET 11 H MET 11 -4.299 5.797 -3.009 92 HA MET 11 HA MET 11 -6.558 4.766 -4.307 93 HB2 MET 11 1HB MET 11 -4.682 7.015 -5.051 94 HB3 MET 11 2HB MET 11 -6.168 6.666 -5.933 95 HG2 MET 11 1HG MET 11 -7.469 6.946 -3.855 96 HG3 MET 11 2HG MET 11 -5.984 7.298 -2.972 97 HE1 MET 11 3HE MET 11 -6.834 9.287 -2.046 98 HE2 MET 11 1HE MET 11 -8.381 9.465 -2.869 99 HE3 MET 11 2HE MET 11 -7.224 10.803 -2.856 Start of MODEL 2 1 H1 ARG 1 1H ARG 1 0.648 -10.649 5.421 2 H2 ARG 1 2H ARG 1 -0.738 -10.775 4.446 3 H3 ARG 1 3H ARG 1 -0.851 -11.014 6.124 4 HA ARG 1 HA ARG 1 -1.666 -8.886 5.867 5 HB2 ARG 1 1HB ARG 1 1.306 -8.444 6.263 6 HB3 ARG 1 2HB ARG 1 -0.008 -7.478 6.923 7 HG2 ARG 1 1HG ARG 1 0.508 -10.391 7.601 8 HG3 ARG 1 2HG ARG 1 0.965 -9.025 8.615 9 HD2 ARG 1 1HD ARG 1 -1.807 -9.985 7.913 10 HD3 ARG 1 2HD ARG 1 -1.097 -9.767 9.507 11 HE ARG 1 HE ARG 1 -2.394 -7.750 7.936 12 HH11 ARG 1 1HH1 ARG 1 0.136 -8.373 10.214 13 HH12 ARG 1 2HH1 ARG 1 0.120 -6.772 10.876 14 HH21 ARG 1 1HH2 ARG 1 -2.420 -5.651 8.800 15 HH22 ARG 1 2HH2 ARG 1 -1.327 -5.232 10.077 16 HA PRO 2 HA PRO 2 -1.067 -7.117 1.838 17 HB2 PRO 2 1HB PRO 2 -1.729 -4.478 2.316 18 HB3 PRO 2 2HB PRO 2 -2.922 -5.784 2.169 19 HG2 PRO 2 1HG PRO 2 -1.786 -4.528 4.632 20 HG3 PRO 2 2HG PRO 2 -3.456 -5.010 4.280 21 HD2 PRO 2 1HD PRO 2 -1.823 -6.535 5.823 22 HD3 PRO 2 2HD PRO 2 -3.055 -7.256 4.764 23 H LYS 3 H LYS 3 0.531 -6.128 0.638 24 HA LYS 3 HA LYS 3 2.993 -5.572 1.946 25 HB2 LYS 3 1HB LYS 3 2.253 -4.988 -0.927 26 HB3 LYS 3 2HB LYS 3 3.874 -5.205 -0.271 27 HG2 LYS 3 1HG LYS 3 2.806 -7.553 0.530 28 HG3 LYS 3 2HG LYS 3 1.768 -7.255 -0.863 29 HD2 LYS 3 1HD LYS 3 3.812 -6.946 -2.266 30 HD3 LYS 3 2HD LYS 3 4.794 -7.369 -0.862 31 HE2 LYS 3 1HE LYS 3 2.671 -9.150 -2.090 32 HE3 LYS 3 2HE LYS 3 4.407 -9.332 -2.337 33 HZ1 LYS 3 3HZ LYS 3 2.972 -9.500 0.257 34 HZ2 LYS 3 1HZ LYS 3 4.658 -9.592 0.069 35 HZ3 LYS 3 2HZ LYS 3 3.665 -10.796 -0.595 36 HA PRO 4 HA PRO 4 2.472 -1.249 2.780 37 HB2 PRO 4 1HB PRO 4 5.076 -0.367 2.707 38 HB3 PRO 4 2HB PRO 4 4.408 -1.348 4.030 39 HG2 PRO 4 1HG PRO 4 6.046 -2.209 1.681 40 HG3 PRO 4 2HG PRO 4 6.177 -2.694 3.384 41 HD2 PRO 4 1HD PRO 4 4.953 -4.262 1.536 42 HD3 PRO 4 2HD PRO 4 4.416 -4.212 3.227 43 H GLN 5 H GLN 5 3.761 -2.247 -0.253 44 HA GLN 5 HA GLN 5 4.421 0.193 -1.425 45 HB2 GLN 5 1HB GLN 5 3.519 -1.035 -3.610 46 HB3 GLN 5 2HB GLN 5 5.005 -1.544 -2.820 47 HG2 GLN 5 1HG GLN 5 3.686 -3.505 -3.303 48 HG3 GLN 5 2HG GLN 5 3.691 -3.272 -1.566 49 HE21 GLN 5 2HE2 GLN 5 1.643 -3.011 -0.537 50 HE22 GLN 5 1HE2 GLN 5 0.177 -2.912 -1.392 51 H GLN 6 H GLN 6 1.257 -1.319 -1.076 52 HA GLN 6 HA GLN 6 -0.164 0.638 -2.592 53 HB2 GLN 6 1HB GLN 6 -2.146 -0.462 -1.832 54 HB3 GLN 6 2HB GLN 6 -0.941 -1.721 -2.109 55 HG2 GLN 6 1HG GLN 6 -0.357 -1.405 0.412 56 HG3 GLN 6 2HG GLN 6 -1.919 -0.597 0.513 57 HE21 GLN 6 2HE2 GLN 6 -0.326 -3.684 0.022 58 HE22 GLN 6 1HE2 GLN 6 -1.734 -4.639 0.108 59 H PHE 7 H PHE 7 0.909 0.353 0.698 60 HA PHE 7 HA PHE 7 -0.880 2.054 1.972 61 HB2 PHE 7 1HB PHE 7 0.808 0.639 3.130 62 HB3 PHE 7 2HB PHE 7 2.058 1.772 2.615 63 HD1 PHE 7 HD1 PHE 7 -1.215 1.637 4.422 64 HD2 PHE 7 HD2 PHE 7 2.532 3.678 3.916 65 HE1 PHE 7 HE1 PHE 7 -1.752 3.104 6.350 66 HE2 PHE 7 HE2 PHE 7 1.994 5.144 5.844 67 HZ PHE 7 HZ PHE 7 -0.148 4.857 7.058 68 H PHE 8 H PHE 8 1.750 2.777 -0.176 69 HA PHE 8 HA PHE 8 2.105 5.513 0.573 70 HB2 PHE 8 1HB PHE 8 2.828 3.948 -1.904 71 HB3 PHE 8 2HB PHE 8 3.216 5.656 -1.705 72 HD1 PHE 8 HD1 PHE 8 3.867 2.246 -0.478 73 HD2 PHE 8 HD2 PHE 8 4.877 6.399 -0.083 74 HE1 PHE 8 HE1 PHE 8 5.857 1.630 0.869 75 HE2 PHE 8 HE2 PHE 8 6.866 5.786 1.264 76 HZ PHE 8 HZ PHE 8 7.358 3.402 1.738 77 H GLY 9 H GLY 9 -0.635 5.043 0.363 78 HA2 GLY 9 1HA GLY 9 -2.537 5.970 -0.534 79 HA3 GLY 9 2HA GLY 9 -1.481 7.213 -1.193 80 H LEU 10 H LEU 10 -2.624 3.903 -1.781 81 HA LEU 10 HA LEU 10 -1.730 3.694 -4.442 82 HB2 LEU 10 1HB LEU 10 -3.422 1.889 -4.655 83 HB3 LEU 10 2HB LEU 10 -2.419 1.729 -3.214 84 HG LEU 10 HG LEU 10 -4.487 3.246 -2.211 85 HD11 LEU 10 1HD1 LEU 10 -5.733 1.331 -4.212 86 HD12 LEU 10 2HD1 LEU 10 -5.750 3.088 -4.354 87 HD13 LEU 10 3HD1 LEU 10 -6.599 2.305 -3.025 88 HD21 LEU 10 3HD2 LEU 10 -3.652 1.241 -1.132 89 HD22 LEU 10 1HD2 LEU 10 -4.304 0.225 -2.417 90 HD23 LEU 10 2HD2 LEU 10 -5.397 1.076 -1.324 91 H MET 11 H MET 11 -4.651 5.064 -3.035 92 HA MET 11 HA MET 11 -6.199 5.349 -5.348 93 HB2 MET 11 1HB MET 11 -7.229 7.303 -4.130 94 HB3 MET 11 2HB MET 11 -7.184 5.803 -3.205 95 HG2 MET 11 1HG MET 11 -5.272 6.533 -1.946 96 HG3 MET 11 2HG MET 11 -5.034 7.926 -3.002 97 HE1 MET 11 3HE MET 11 -5.914 10.307 -2.301 98 HE2 MET 11 1HE MET 11 -7.670 10.412 -2.201 99 HE3 MET 11 2HE MET 11 -6.906 9.535 -3.534 Start of MODEL 3 1 H1 ARG 1 1H ARG 1 -2.188 -9.334 5.869 2 H2 ARG 1 2H ARG 1 -2.564 -10.457 4.651 3 H3 ARG 1 3H ARG 1 -2.760 -8.795 4.365 4 HA ARG 1 HA ARG 1 -0.098 -9.365 5.176 5 HB2 ARG 1 1HB ARG 1 -1.302 -10.921 2.881 6 HB3 ARG 1 2HB ARG 1 0.410 -10.508 2.905 7 HG2 ARG 1 1HG ARG 1 0.146 -12.719 3.871 8 HG3 ARG 1 2HG ARG 1 0.589 -11.599 5.157 9 HD2 ARG 1 1HD ARG 1 -1.618 -11.538 6.016 10 HD3 ARG 1 2HD ARG 1 -2.301 -12.224 4.544 11 HE ARG 1 HE ARG 1 -0.649 -14.196 5.426 12 HH11 ARG 1 1HH1 ARG 1 -3.116 -12.261 6.893 13 HH12 ARG 1 2HH1 ARG 1 -3.612 -13.492 8.005 14 HH21 ARG 1 1HH2 ARG 1 -1.298 -15.815 6.879 15 HH22 ARG 1 2HH2 ARG 1 -2.583 -15.505 7.997 16 HA PRO 2 HA PRO 2 -1.464 -5.826 2.305 17 HB2 PRO 2 1HB PRO 2 -1.121 -3.782 4.120 18 HB3 PRO 2 2HB PRO 2 -2.654 -4.650 3.901 19 HG2 PRO 2 1HG PRO 2 -0.532 -5.062 5.968 20 HG3 PRO 2 2HG PRO 2 -2.295 -5.016 6.162 21 HD2 PRO 2 1HD PRO 2 -0.945 -7.364 6.070 22 HD3 PRO 2 2HD PRO 2 -2.572 -7.198 5.373 23 H LYS 3 H LYS 3 0.264 -5.627 0.988 24 HA LYS 3 HA LYS 3 2.961 -5.511 1.921 25 HB2 LYS 3 1HB LYS 3 1.581 -5.289 -0.732 26 HB3 LYS 3 2HB LYS 3 3.257 -4.760 -0.619 27 HG2 LYS 3 1HG LYS 3 3.628 -7.106 0.547 28 HG3 LYS 3 2HG LYS 3 2.099 -7.519 -0.224 29 HD2 LYS 3 1HD LYS 3 4.503 -6.397 -1.679 30 HD3 LYS 3 2HD LYS 3 4.103 -8.111 -1.593 31 HE2 LYS 3 1HE LYS 3 2.409 -5.921 -2.827 32 HE3 LYS 3 2HE LYS 3 3.226 -7.231 -3.678 33 HZ1 LYS 3 3HZ LYS 3 1.087 -8.018 -3.466 34 HZ2 LYS 3 1HZ LYS 3 0.867 -7.356 -1.917 35 HZ3 LYS 3 2HZ LYS 3 1.848 -8.724 -2.123 36 HA PRO 4 HA PRO 4 3.386 -1.205 2.737 37 HB2 PRO 4 1HB PRO 4 5.982 -0.717 1.969 38 HB3 PRO 4 2HB PRO 4 5.542 -1.628 3.428 39 HG2 PRO 4 1HG PRO 4 6.355 -2.650 0.739 40 HG3 PRO 4 2HG PRO 4 6.855 -3.200 2.349 41 HD2 PRO 4 1HD PRO 4 4.969 -4.516 0.913 42 HD3 PRO 4 2HD PRO 4 4.905 -4.428 2.686 43 H GLN 5 H GLN 5 3.737 -2.238 -0.573 44 HA GLN 5 HA GLN 5 4.346 0.274 -1.704 45 HB2 GLN 5 1HB GLN 5 2.873 -1.007 -3.705 46 HB3 GLN 5 2HB GLN 5 4.611 -1.115 -3.469 47 HG2 GLN 5 1HG GLN 5 3.746 -3.346 -3.613 48 HG3 GLN 5 2HG GLN 5 4.209 -3.081 -1.941 49 HE21 GLN 5 2HE2 GLN 5 2.395 -2.603 -0.389 50 HE22 GLN 5 1HE2 GLN 5 0.829 -3.160 -0.756 51 H GLN 6 H GLN 6 1.155 -1.224 -1.082 52 HA GLN 6 HA GLN 6 -0.285 0.971 -2.216 53 HB2 GLN 6 1HB GLN 6 -2.258 -0.034 -1.056 54 HB3 GLN 6 2HB GLN 6 -1.382 -1.173 -2.070 55 HG2 GLN 6 1HG GLN 6 -1.811 -2.327 -0.030 56 HG3 GLN 6 2HG GLN 6 -0.118 -1.867 0.020 57 HE21 GLN 6 2HE2 GLN 6 -2.567 0.620 0.541 58 HE22 GLN 6 1HE2 GLN 6 -2.287 0.786 2.211 59 H PHE 7 H PHE 7 1.352 0.529 0.734 60 HA PHE 7 HA PHE 7 -0.208 2.024 2.505 61 HB2 PHE 7 1HB PHE 7 1.802 0.678 3.139 62 HB3 PHE 7 2HB PHE 7 2.815 1.938 2.433 63 HD1 PHE 7 HD1 PHE 7 0.188 1.325 5.011 64 HD2 PHE 7 HD2 PHE 7 3.341 3.907 3.647 65 HE1 PHE 7 HE1 PHE 7 0.029 2.634 7.110 66 HE2 PHE 7 HE2 PHE 7 3.180 5.214 5.747 67 HZ PHE 7 HZ PHE 7 1.524 4.578 7.479 68 H PHE 8 H PHE 8 2.201 3.078 0.136 69 HA PHE 8 HA PHE 8 2.407 5.764 0.884 70 HB2 PHE 8 1HB PHE 8 2.529 4.480 -1.849 71 HB3 PHE 8 2HB PHE 8 2.991 6.151 -1.523 72 HD1 PHE 8 HD1 PHE 8 4.665 6.458 0.532 73 HD2 PHE 8 HD2 PHE 8 4.200 2.838 -1.738 74 HE1 PHE 8 HE1 PHE 8 6.909 5.706 1.268 75 HE2 PHE 8 HE2 PHE 8 6.445 2.088 -1.000 76 HZ PHE 8 HZ PHE 8 7.800 3.522 0.503 77 H GLY 9 H GLY 9 0.126 4.211 -1.356 78 HA2 GLY 9 1HA GLY 9 -2.131 5.562 -0.753 79 HA3 GLY 9 2HA GLY 9 -1.286 6.701 -1.795 80 H LEU 10 H LEU 10 -2.859 3.584 -1.626 81 HA LEU 10 HA LEU 10 -2.387 2.694 -4.252 82 HB2 LEU 10 1HB LEU 10 -4.592 1.447 -3.961 83 HB3 LEU 10 2HB LEU 10 -3.330 1.102 -2.785 84 HG LEU 10 HG LEU 10 -5.133 3.349 -2.024 85 HD11 LEU 10 1HD1 LEU 10 -6.970 1.863 -1.311 86 HD12 LEU 10 2HD1 LEU 10 -6.170 0.503 -2.101 87 HD13 LEU 10 3HD1 LEU 10 -6.780 1.847 -3.066 88 HD21 LEU 10 3HD2 LEU 10 -3.338 2.224 -0.593 89 HD22 LEU 10 1HD2 LEU 10 -4.423 0.844 -0.488 90 HD23 LEU 10 2HD2 LEU 10 -4.919 2.408 0.159 91 H MET 11 H MET 11 -4.865 4.850 -2.937 92 HA MET 11 HA MET 11 -6.417 5.084 -5.290 93 HB2 MET 11 1HB MET 11 -7.310 7.132 -4.226 94 HB3 MET 11 2HB MET 11 -7.265 5.773 -3.105 95 HG2 MET 11 1HG MET 11 -5.134 6.610 -2.172 96 HG3 MET 11 2HG MET 11 -5.183 7.969 -3.292 97 HE1 MET 11 3HE MET 11 -6.811 5.955 -0.721 98 HE2 MET 11 1HE MET 11 -8.450 6.513 -1.035 99 HE3 MET 11 2HE MET 11 -7.585 7.067 0.403 Start of MODEL 4 1 H1 ARG 1 1H ARG 1 -2.172 -9.628 6.410 2 H2 ARG 1 2H ARG 1 -1.809 -10.365 4.924 3 H3 ARG 1 3H ARG 1 -2.621 -8.873 4.958 4 HA ARG 1 HA ARG 1 -0.560 -8.010 6.182 5 HB2 ARG 1 1HB ARG 1 0.457 -10.544 4.863 6 HB3 ARG 1 2HB ARG 1 1.494 -9.254 5.472 7 HG2 ARG 1 1HG ARG 1 0.529 -9.550 7.729 8 HG3 ARG 1 2HG ARG 1 -0.484 -10.857 7.119 9 HD2 ARG 1 1HD ARG 1 1.412 -12.231 6.638 10 HD3 ARG 1 2HD ARG 1 2.528 -10.887 6.868 11 HE ARG 1 HE ARG 1 1.296 -11.112 9.294 12 HH11 ARG 1 1HH1 ARG 1 2.904 -13.297 7.147 13 HH12 ARG 1 2HH1 ARG 1 3.488 -14.330 8.408 14 HH21 ARG 1 1HH2 ARG 1 2.060 -12.459 10.957 15 HH22 ARG 1 2HH2 ARG 1 3.009 -13.855 10.568 16 HA PRO 2 HA PRO 2 -1.392 -6.765 1.760 17 HB2 PRO 2 1HB PRO 2 -1.464 -4.085 3.071 18 HB3 PRO 2 2HB PRO 2 -2.615 -4.813 1.934 19 HG2 PRO 2 1HG PRO 2 -3.197 -4.543 4.531 20 HG3 PRO 2 2HG PRO 2 -3.742 -5.950 3.598 21 HD2 PRO 2 1HD PRO 2 -1.472 -5.753 5.559 22 HD3 PRO 2 2HD PRO 2 -2.626 -7.082 5.302 23 H LYS 3 H LYS 3 0.100 -5.910 0.326 24 HA LYS 3 HA LYS 3 2.799 -5.755 1.142 25 HB2 LYS 3 1HB LYS 3 1.542 -4.785 -1.435 26 HB3 LYS 3 2HB LYS 3 3.248 -5.135 -1.176 27 HG2 LYS 3 1HG LYS 3 2.298 -7.504 -0.387 28 HG3 LYS 3 2HG LYS 3 0.934 -7.037 -1.404 29 HD2 LYS 3 1HD LYS 3 3.832 -7.104 -2.291 30 HD3 LYS 3 2HD LYS 3 2.631 -8.342 -2.662 31 HE2 LYS 3 1HE LYS 3 2.623 -5.446 -3.550 32 HE3 LYS 3 2HE LYS 3 2.737 -6.880 -4.571 33 HZ1 LYS 3 3HZ LYS 3 0.408 -6.041 -2.934 34 HZ2 LYS 3 1HZ LYS 3 0.511 -7.520 -3.762 35 HZ3 LYS 3 2HZ LYS 3 0.507 -6.063 -4.630 36 HA PRO 4 HA PRO 4 3.067 -1.544 2.494 37 HB2 PRO 4 1HB PRO 4 5.677 -0.922 1.865 38 HB3 PRO 4 2HB PRO 4 5.214 -1.974 3.219 39 HG2 PRO 4 1HG PRO 4 6.145 -2.722 0.480 40 HG3 PRO 4 2HG PRO 4 6.595 -3.414 2.048 41 HD2 PRO 4 1HD PRO 4 4.799 -4.623 0.421 42 HD3 PRO 4 2HD PRO 4 4.662 -4.706 2.188 43 H GLN 5 H GLN 5 3.480 -2.265 -0.849 44 HA GLN 5 HA GLN 5 4.126 0.249 -1.882 45 HB2 GLN 5 1HB GLN 5 2.632 -0.600 -3.905 46 HB3 GLN 5 2HB GLN 5 4.175 -1.360 -3.539 47 HG2 GLN 5 1HG GLN 5 2.521 -3.089 -3.906 48 HG3 GLN 5 2HG GLN 5 2.963 -3.095 -2.212 49 HE21 GLN 5 2HE2 GLN 5 1.254 -2.878 -0.709 50 HE22 GLN 5 1HE2 GLN 5 -0.336 -2.461 -1.140 51 H GLN 6 H GLN 6 0.976 -1.033 -0.938 52 HA GLN 6 HA GLN 6 -0.508 1.228 -1.853 53 HB2 GLN 6 1HB GLN 6 -2.402 0.202 -0.806 54 HB3 GLN 6 2HB GLN 6 -1.442 -1.091 -1.519 55 HG2 GLN 6 1HG GLN 6 -1.880 -1.945 0.615 56 HG3 GLN 6 2HG GLN 6 -0.304 -1.196 0.847 57 HE21 GLN 6 2HE2 GLN 6 -0.360 -0.295 2.919 58 HE22 GLN 6 1HE2 GLN 6 -1.618 0.688 3.508 59 H PHE 7 H PHE 7 1.486 0.682 0.828 60 HA PHE 7 HA PHE 7 0.166 2.114 2.828 61 HB2 PHE 7 1HB PHE 7 2.185 0.709 3.202 62 HB3 PHE 7 2HB PHE 7 3.156 1.956 2.421 63 HD1 PHE 7 HD1 PHE 7 0.770 1.392 5.241 64 HD2 PHE 7 HD2 PHE 7 3.923 3.830 3.634 65 HE1 PHE 7 HE1 PHE 7 0.891 2.646 7.378 66 HE2 PHE 7 HE2 PHE 7 4.043 5.082 5.771 67 HZ PHE 7 HZ PHE 7 2.528 4.490 7.642 68 H PHE 8 H PHE 8 2.393 3.243 0.304 69 HA PHE 8 HA PHE 8 2.665 5.886 1.176 70 HB2 PHE 8 1HB PHE 8 2.708 4.704 -1.602 71 HB3 PHE 8 2HB PHE 8 3.102 6.390 -1.263 72 HD1 PHE 8 HD1 PHE 8 5.068 6.971 0.124 73 HD2 PHE 8 HD2 PHE 8 4.209 2.912 -0.982 74 HE1 PHE 8 HE1 PHE 8 7.372 6.309 0.761 75 HE2 PHE 8 HE2 PHE 8 6.511 2.248 -0.345 76 HZ PHE 8 HZ PHE 8 8.094 3.948 0.526 77 H GLY 9 H GLY 9 0.206 4.428 -0.932 78 HA2 GLY 9 1HA GLY 9 -2.011 5.681 -0.184 79 HA3 GLY 9 2HA GLY 9 -1.223 6.977 -1.078 80 H LEU 10 H LEU 10 -2.472 3.668 -1.353 81 HA LEU 10 HA LEU 10 -2.183 3.441 -4.160 82 HB2 LEU 10 1HB LEU 10 -2.645 1.503 -2.719 83 HB3 LEU 10 2HB LEU 10 -4.240 2.148 -2.354 84 HG LEU 10 HG LEU 10 -4.858 1.988 -4.740 85 HD11 LEU 10 1HD1 LEU 10 -1.978 1.144 -4.988 86 HD12 LEU 10 2HD1 LEU 10 -2.910 2.242 -6.008 87 HD13 LEU 10 3HD1 LEU 10 -3.168 0.504 -6.123 88 HD21 LEU 10 3HD2 LEU 10 -5.045 -0.421 -4.830 89 HD22 LEU 10 1HD2 LEU 10 -5.171 0.065 -3.140 90 HD23 LEU 10 2HD2 LEU 10 -3.663 -0.616 -3.751 91 H MET 11 H MET 11 -3.432 4.070 -5.830 92 HA MET 11 HA MET 11 -5.124 6.284 -5.608 93 HB2 MET 11 1HB MET 11 -4.901 4.196 -7.785 94 HB3 MET 11 2HB MET 11 -5.774 5.722 -7.954 95 HG2 MET 11 1HG MET 11 -3.700 6.962 -7.444 96 HG3 MET 11 2HG MET 11 -2.829 5.436 -7.286 97 HE1 MET 11 3HE MET 11 -1.271 6.527 -10.551 98 HE2 MET 11 1HE MET 11 -1.067 5.898 -8.918 99 HE3 MET 11 2HE MET 11 -1.667 7.544 -9.168 Start of MODEL 5 1 H1 ARG 1 1H ARG 1 0.236 -7.890 7.021 2 H2 ARG 1 2H ARG 1 -0.956 -6.687 6.878 3 H3 ARG 1 3H ARG 1 0.363 -6.711 5.807 4 HA ARG 1 HA ARG 1 -0.613 -9.152 5.413 5 HB2 ARG 1 1HB ARG 1 -2.739 -7.454 6.583 6 HB3 ARG 1 2HB ARG 1 -3.213 -8.253 5.084 7 HG2 ARG 1 1HG ARG 1 -1.866 -9.800 7.302 8 HG3 ARG 1 2HG ARG 1 -3.600 -9.493 7.350 9 HD2 ARG 1 1HD ARG 1 -3.766 -10.504 5.045 10 HD3 ARG 1 2HD ARG 1 -2.068 -10.955 5.179 11 HE ARG 1 HE ARG 1 -3.372 -11.933 7.453 12 HH11 ARG 1 1HH1 ARG 1 -3.405 -12.316 4.014 13 HH12 ARG 1 2HH1 ARG 1 -3.920 -13.969 4.064 14 HH21 ARG 1 1HH2 ARG 1 -4.046 -14.101 7.526 15 HH22 ARG 1 2HH2 ARG 1 -4.283 -14.980 6.054 16 HA PRO 2 HA PRO 2 -1.959 -6.411 1.699 17 HB2 PRO 2 1HB PRO 2 -2.006 -3.686 2.024 18 HB3 PRO 2 2HB PRO 2 -3.411 -4.721 2.349 19 HG2 PRO 2 1HG PRO 2 -1.394 -3.630 4.275 20 HG3 PRO 2 2HG PRO 2 -3.164 -3.657 4.401 21 HD2 PRO 2 1HD PRO 2 -1.667 -5.484 5.688 22 HD3 PRO 2 2HD PRO 2 -3.226 -5.927 4.953 23 H LYS 3 H LYS 3 -0.652 -5.328 0.086 24 HA LYS 3 HA LYS 3 2.090 -5.666 0.362 25 HB2 LYS 3 1HB LYS 3 0.540 -3.901 -1.543 26 HB3 LYS 3 2HB LYS 3 2.242 -4.300 -1.736 27 HG2 LYS 3 1HG LYS 3 0.248 -6.535 -1.394 28 HG3 LYS 3 2HG LYS 3 0.383 -5.745 -2.963 29 HD2 LYS 3 1HD LYS 3 2.898 -6.667 -1.580 30 HD3 LYS 3 2HD LYS 3 1.886 -7.853 -2.402 31 HE2 LYS 3 1HE LYS 3 2.968 -5.328 -3.694 32 HE3 LYS 3 2HE LYS 3 3.669 -6.936 -3.881 33 HZ1 LYS 3 3HZ LYS 3 1.380 -7.634 -4.650 34 HZ2 LYS 3 1HZ LYS 3 2.266 -6.649 -5.712 35 HZ3 LYS 3 2HZ LYS 3 1.017 -5.981 -4.777 36 HA PRO 4 HA PRO 4 2.678 -1.891 2.882 37 HB2 PRO 4 1HB PRO 4 5.404 -2.107 3.252 38 HB3 PRO 4 2HB PRO 4 4.199 -2.973 4.225 39 HG2 PRO 4 1HG PRO 4 5.838 -3.947 1.933 40 HG3 PRO 4 2HG PRO 4 5.389 -4.780 3.432 41 HD2 PRO 4 1HD PRO 4 4.144 -5.255 1.062 42 HD3 PRO 4 2HD PRO 4 3.301 -5.403 2.617 43 H GLN 5 H GLN 5 4.125 -2.694 -0.104 44 HA GLN 5 HA GLN 5 5.733 -0.485 -0.680 45 HB2 GLN 5 1HB GLN 5 4.014 -2.222 -2.465 46 HB3 GLN 5 2HB GLN 5 5.102 -0.989 -3.087 47 HG2 GLN 5 1HG GLN 5 6.455 -2.866 -3.189 48 HG3 GLN 5 2HG GLN 5 6.900 -2.233 -1.612 49 HE21 GLN 5 2HE2 GLN 5 3.833 -3.358 -1.100 50 HE22 GLN 5 1HE2 GLN 5 4.193 -4.969 -0.670 51 H GLN 6 H GLN 6 2.821 -0.882 -2.524 52 HA GLN 6 HA GLN 6 2.374 1.910 -2.748 53 HB2 GLN 6 1HB GLN 6 0.340 1.226 -3.970 54 HB3 GLN 6 2HB GLN 6 1.769 0.344 -4.515 55 HG2 GLN 6 1HG GLN 6 0.126 -1.335 -4.280 56 HG3 GLN 6 2HG GLN 6 1.076 -1.462 -2.802 57 HE21 GLN 6 2HE2 GLN 6 -0.380 -1.933 -1.146 58 HE22 GLN 6 1HE2 GLN 6 -1.856 -1.120 -0.895 59 H PHE 7 H PHE 7 2.077 0.264 -0.040 60 HA PHE 7 HA PHE 7 -0.583 0.690 0.791 61 HB2 PHE 7 1HB PHE 7 0.821 -0.801 2.064 62 HB3 PHE 7 2HB PHE 7 1.953 0.496 2.425 63 HD1 PHE 7 HD1 PHE 7 -1.603 -0.566 2.864 64 HD2 PHE 7 HD2 PHE 7 1.616 1.878 4.321 65 HE1 PHE 7 HE1 PHE 7 -2.957 0.031 4.853 66 HE2 PHE 7 HE2 PHE 7 0.261 2.475 6.311 67 HZ PHE 7 HZ PHE 7 -2.025 1.551 6.577 68 H PHE 8 H PHE 8 1.598 2.880 -0.181 69 HA PHE 8 HA PHE 8 1.514 4.936 1.721 70 HB2 PHE 8 1HB PHE 8 3.038 5.057 -0.152 71 HB3 PHE 8 2HB PHE 8 1.695 5.044 -1.295 72 HD1 PHE 8 HD1 PHE 8 0.080 6.949 -1.334 73 HD2 PHE 8 HD2 PHE 8 3.728 7.077 0.920 74 HE1 PHE 8 HE1 PHE 8 -0.101 9.423 -1.185 75 HE2 PHE 8 HE2 PHE 8 3.551 9.548 1.079 76 HZ PHE 8 HZ PHE 8 1.635 10.722 0.024 77 H GLY 9 H GLY 9 -0.664 4.241 -1.002 78 HA2 GLY 9 1HA GLY 9 -3.089 4.582 -0.282 79 HA3 GLY 9 2HA GLY 9 -2.575 6.223 0.093 80 H LEU 10 H LEU 10 -1.611 4.198 -2.660 81 HA LEU 10 HA LEU 10 -1.876 6.262 -4.558 82 HB2 LEU 10 1HB LEU 10 -0.491 4.286 -4.953 83 HB3 LEU 10 2HB LEU 10 -1.910 3.251 -4.904 84 HG LEU 10 HG LEU 10 -2.815 4.528 -6.899 85 HD11 LEU 10 1HD1 LEU 10 -0.076 5.787 -6.679 86 HD12 LEU 10 2HD1 LEU 10 -1.637 6.587 -6.851 87 HD13 LEU 10 3HD1 LEU 10 -0.940 5.715 -8.215 88 HD21 LEU 10 3HD2 LEU 10 -1.119 3.484 -8.492 89 HD22 LEU 10 1HD2 LEU 10 -1.844 2.397 -7.306 90 HD23 LEU 10 2HD2 LEU 10 -0.208 3.011 -7.057 91 H MET 11 H MET 11 -3.995 3.499 -3.839 92 HA MET 11 HA MET 11 -6.034 4.327 -5.663 93 HB2 MET 11 1HB MET 11 -7.367 2.587 -4.148 94 HB3 MET 11 2HB MET 11 -6.141 2.048 -5.295 95 HG2 MET 11 1HG MET 11 -5.304 2.747 -2.492 96 HG3 MET 11 2HG MET 11 -6.060 1.185 -2.811 97 HE1 MET 11 3HE MET 11 -5.591 -0.155 -4.720 98 HE2 MET 11 1HE MET 11 -4.413 -0.972 -3.699 99 HE3 MET 11 2HE MET 11 -3.994 -0.530 -5.358 Start of MODEL 6 1 H1 ARG 1 1H ARG 1 -2.763 -7.563 5.959 2 H2 ARG 1 2H ARG 1 -1.318 -6.685 5.794 3 H3 ARG 1 3H ARG 1 -1.474 -7.846 7.025 4 HA ARG 1 HA ARG 1 -0.366 -9.147 5.613 5 HB2 ARG 1 1HB ARG 1 -2.967 -9.754 5.676 6 HB3 ARG 1 2HB ARG 1 -2.866 -9.387 3.957 7 HG2 ARG 1 1HG ARG 1 -1.042 -11.014 3.698 8 HG3 ARG 1 2HG ARG 1 -1.101 -11.369 5.424 9 HD2 ARG 1 1HD ARG 1 -3.275 -11.873 3.379 10 HD3 ARG 1 2HD ARG 1 -2.366 -13.079 4.285 11 HE ARG 1 HE ARG 1 -3.627 -11.430 6.155 12 HH11 ARG 1 1HH1 ARG 1 -4.446 -13.604 3.590 13 HH12 ARG 1 2HH1 ARG 1 -5.948 -14.095 4.303 14 HH21 ARG 1 1HH2 ARG 1 -5.593 -12.069 7.094 15 HH22 ARG 1 2HH2 ARG 1 -6.598 -13.224 6.283 16 HA PRO 2 HA PRO 2 -0.956 -7.002 1.248 17 HB2 PRO 2 1HB PRO 2 -1.680 -4.254 2.156 18 HB3 PRO 2 2HB PRO 2 -2.334 -5.203 0.806 19 HG2 PRO 2 1HG PRO 2 -3.751 -4.787 3.033 20 HG3 PRO 2 2HG PRO 2 -3.839 -6.324 2.152 21 HD2 PRO 2 1HD PRO 2 -2.337 -5.685 4.678 22 HD3 PRO 2 2HD PRO 2 -3.256 -7.146 4.253 23 H LYS 3 H LYS 3 0.852 -6.073 0.284 24 HA LYS 3 HA LYS 3 3.093 -5.546 1.930 25 HB2 LYS 3 1HB LYS 3 2.515 -5.344 -1.011 26 HB3 LYS 3 2HB LYS 3 4.014 -4.663 -0.384 27 HG2 LYS 3 1HG LYS 3 4.316 -7.004 -1.132 28 HG3 LYS 3 2HG LYS 3 4.604 -6.837 0.599 29 HD2 LYS 3 1HD LYS 3 2.520 -7.810 1.162 30 HD3 LYS 3 2HD LYS 3 1.883 -7.597 -0.469 31 HE2 LYS 3 1HE LYS 3 2.717 -9.971 0.284 32 HE3 LYS 3 2HE LYS 3 3.123 -9.386 -1.330 33 HZ1 LYS 3 3HZ LYS 3 5.233 -8.544 -0.385 34 HZ2 LYS 3 1HZ LYS 3 5.088 -10.236 -0.318 35 HZ3 LYS 3 2HZ LYS 3 4.848 -9.310 1.082 36 HA PRO 4 HA PRO 4 2.569 -1.265 2.860 37 HB2 PRO 4 1HB PRO 4 5.167 -0.374 2.969 38 HB3 PRO 4 2HB PRO 4 4.435 -1.419 4.204 39 HG2 PRO 4 1HG PRO 4 6.195 -2.160 1.904 40 HG3 PRO 4 2HG PRO 4 6.247 -2.723 3.586 41 HD2 PRO 4 1HD PRO 4 5.125 -4.212 1.610 42 HD3 PRO 4 2HD PRO 4 4.503 -4.238 3.276 43 H GLN 5 H GLN 5 4.163 -2.056 -0.136 44 HA GLN 5 HA GLN 5 4.672 0.561 -1.054 45 HB2 GLN 5 1HB GLN 5 4.159 -0.833 -3.402 46 HB3 GLN 5 2HB GLN 5 5.713 -0.749 -2.587 47 HG2 GLN 5 1HG GLN 5 5.207 -3.060 -3.025 48 HG3 GLN 5 2HG GLN 5 5.085 -2.805 -1.294 49 HE21 GLN 5 2HE2 GLN 5 2.808 -2.579 -0.406 50 HE22 GLN 5 1HE2 GLN 5 1.526 -3.313 -1.253 51 H GLN 6 H GLN 6 1.762 -1.437 -1.329 52 HA GLN 6 HA GLN 6 0.333 0.393 -2.970 53 HB2 GLN 6 1HB GLN 6 -1.533 -1.032 -2.639 54 HB3 GLN 6 2HB GLN 6 -0.133 -2.102 -2.631 55 HG2 GLN 6 1HG GLN 6 -0.184 -1.649 -0.020 56 HG3 GLN 6 2HG GLN 6 -1.864 -1.227 -0.331 57 HE21 GLN 6 2HE2 GLN 6 0.455 -3.869 -0.268 58 HE22 GLN 6 1HE2 GLN 6 -0.683 -5.118 -0.475 59 H PHE 7 H PHE 7 0.830 -0.020 0.455 60 HA PHE 7 HA PHE 7 -1.287 1.657 1.314 61 HB2 PHE 7 1HB PHE 7 -0.176 -0.016 2.779 62 HB3 PHE 7 2HB PHE 7 1.277 0.985 2.769 63 HD1 PHE 7 HD1 PHE 7 -2.379 1.091 3.555 64 HD2 PHE 7 HD2 PHE 7 1.508 2.760 4.313 65 HE1 PHE 7 HE1 PHE 7 -3.327 2.468 5.387 66 HE2 PHE 7 HE2 PHE 7 0.560 4.134 6.146 67 HZ PHE 7 HZ PHE 7 -1.856 3.989 6.683 68 H PHE 8 H PHE 8 1.127 2.468 -0.585 69 HA PHE 8 HA PHE 8 2.308 4.741 0.586 70 HB2 PHE 8 1HB PHE 8 3.248 3.754 -1.415 71 HB3 PHE 8 2HB PHE 8 1.760 4.063 -2.309 72 HD1 PHE 8 HD1 PHE 8 1.130 6.299 -2.982 73 HD2 PHE 8 HD2 PHE 8 4.769 5.576 -0.834 74 HE1 PHE 8 HE1 PHE 8 1.929 8.580 -3.575 75 HE2 PHE 8 HE2 PHE 8 5.575 7.851 -1.419 76 HZ PHE 8 HZ PHE 8 4.153 9.353 -2.791 77 H GLY 9 H GLY 9 -0.845 4.160 -0.629 78 HA2 GLY 9 1HA GLY 9 -2.640 5.656 -0.066 79 HA3 GLY 9 2HA GLY 9 -1.524 7.010 -0.224 80 H LEU 10 H LEU 10 -1.006 4.737 -2.639 81 HA LEU 10 HA LEU 10 -1.734 6.450 -4.753 82 HB2 LEU 10 1HB LEU 10 -0.079 4.719 -5.075 83 HB3 LEU 10 2HB LEU 10 -1.242 3.464 -4.659 84 HG LEU 10 HG LEU 10 -2.568 4.010 -6.669 85 HD11 LEU 10 1HD1 LEU 10 -1.350 5.562 -8.358 86 HD12 LEU 10 2HD1 LEU 10 -0.468 6.165 -6.954 87 HD13 LEU 10 3HD1 LEU 10 -2.223 6.323 -7.029 88 HD21 LEU 10 3HD2 LEU 10 -0.873 2.318 -6.915 89 HD22 LEU 10 1HD2 LEU 10 0.389 3.535 -7.113 90 HD23 LEU 10 2HD2 LEU 10 -0.836 3.325 -8.363 91 H MET 11 H MET 11 -3.347 3.581 -3.417 92 HA MET 11 HA MET 11 -5.586 3.735 -5.177 93 HB2 MET 11 1HB MET 11 -6.522 1.972 -3.828 94 HB3 MET 11 2HB MET 11 -4.796 1.661 -4.022 95 HG2 MET 11 1HG MET 11 -5.087 1.323 -1.725 96 HG3 MET 11 2HG MET 11 -4.570 3.007 -1.775 97 HE1 MET 11 3HE MET 11 -7.519 0.592 -1.923 98 HE2 MET 11 1HE MET 11 -8.616 1.229 -0.700 99 HE3 MET 11 2HE MET 11 -7.010 0.648 -0.237 Start of MODEL 7 1 H1 ARG 1 1H ARG 1 0.803 -11.113 4.452 2 H2 ARG 1 2H ARG 1 0.258 -11.490 6.017 3 H3 ARG 1 3H ARG 1 1.452 -10.300 5.791 4 HA ARG 1 HA ARG 1 -1.422 -10.176 5.153 5 HB2 ARG 1 1HB ARG 1 0.154 -7.955 6.419 6 HB3 ARG 1 2HB ARG 1 -1.496 -8.487 6.743 7 HG2 ARG 1 1HG ARG 1 -0.610 -10.513 7.867 8 HG3 ARG 1 2HG ARG 1 1.033 -9.939 7.583 9 HD2 ARG 1 1HD ARG 1 -0.015 -9.436 9.886 10 HD3 ARG 1 2HD ARG 1 0.787 -8.115 9.046 11 HE ARG 1 HE ARG 1 -1.267 -7.053 8.892 12 HH11 ARG 1 1HH1 ARG 1 -1.677 -10.429 9.539 13 HH12 ARG 1 2HH1 ARG 1 -3.388 -10.314 9.788 14 HH21 ARG 1 1HH2 ARG 1 -3.506 -6.895 9.216 15 HH22 ARG 1 2HH2 ARG 1 -4.423 -8.312 9.604 16 HA PRO 2 HA PRO 2 -0.765 -7.613 1.616 17 HB2 PRO 2 1HB PRO 2 -1.829 -5.118 2.854 18 HB3 PRO 2 2HB PRO 2 -2.439 -6.031 1.459 19 HG2 PRO 2 1HG PRO 2 -3.720 -6.056 3.799 20 HG3 PRO 2 2HG PRO 2 -3.634 -7.503 2.777 21 HD2 PRO 2 1HD PRO 2 -2.040 -6.840 5.240 22 HD3 PRO 2 2HD PRO 2 -2.773 -8.388 4.757 23 H LYS 3 H LYS 3 0.837 -6.370 0.670 24 HA LYS 3 HA LYS 3 3.018 -5.590 2.314 25 HB2 LYS 3 1HB LYS 3 2.681 -4.883 -0.597 26 HB3 LYS 3 2HB LYS 3 4.180 -5.039 0.308 27 HG2 LYS 3 1HG LYS 3 4.223 -7.150 -0.600 28 HG3 LYS 3 2HG LYS 3 3.126 -7.529 0.723 29 HD2 LYS 3 1HD LYS 3 1.926 -8.350 -1.102 30 HD3 LYS 3 2HD LYS 3 1.265 -6.724 -0.976 31 HE2 LYS 3 1HE LYS 3 3.153 -6.046 -2.619 32 HE3 LYS 3 2HE LYS 3 3.287 -7.774 -2.948 33 HZ1 LYS 3 3HZ LYS 3 1.154 -7.868 -3.791 34 HZ2 LYS 3 1HZ LYS 3 1.699 -6.367 -4.367 35 HZ3 LYS 3 2HZ LYS 3 0.662 -6.433 -3.025 36 HA PRO 4 HA PRO 4 1.781 -1.415 3.199 37 HB2 PRO 4 1HB PRO 4 4.212 -0.242 3.676 38 HB3 PRO 4 2HB PRO 4 3.453 -1.394 4.795 39 HG2 PRO 4 1HG PRO 4 5.568 -1.881 2.735 40 HG3 PRO 4 2HG PRO 4 5.486 -2.448 4.414 41 HD2 PRO 4 1HD PRO 4 4.801 -4.051 2.339 42 HD3 PRO 4 2HD PRO 4 3.972 -4.151 3.909 43 H GLN 5 H GLN 5 3.800 -2.065 0.481 44 HA GLN 5 HA GLN 5 4.333 0.499 -0.469 45 HB2 GLN 5 1HB GLN 5 4.137 -0.743 -2.824 46 HB3 GLN 5 2HB GLN 5 5.473 -1.057 -1.727 47 HG2 GLN 5 1HG GLN 5 4.631 -3.170 -2.504 48 HG3 GLN 5 2HG GLN 5 4.186 -3.015 -0.817 49 HE21 GLN 5 2HE2 GLN 5 1.889 -2.711 -0.306 50 HE22 GLN 5 1HE2 GLN 5 0.697 -2.982 -1.489 51 H GLN 6 H GLN 6 1.332 -1.272 -0.527 52 HA GLN 6 HA GLN 6 0.061 0.318 -2.535 53 HB2 GLN 6 1HB GLN 6 -1.977 -0.755 -1.853 54 HB3 GLN 6 2HB GLN 6 -0.704 -1.971 -1.799 55 HG2 GLN 6 1HG GLN 6 -0.426 -1.319 0.678 56 HG3 GLN 6 2HG GLN 6 -1.977 -0.497 0.507 57 HE21 GLN 6 2HE2 GLN 6 -0.403 -3.610 0.649 58 HE22 GLN 6 1HE2 GLN 6 -1.823 -4.549 0.695 59 H PHE 7 H PHE 7 0.921 0.798 0.724 60 HA PHE 7 HA PHE 7 -1.144 2.414 1.644 61 HB2 PHE 7 1HB PHE 7 0.653 1.613 3.106 62 HB3 PHE 7 2HB PHE 7 1.809 2.643 2.260 63 HD1 PHE 7 HD1 PHE 7 -1.261 2.679 4.364 64 HD2 PHE 7 HD2 PHE 7 1.993 4.967 2.742 65 HE1 PHE 7 HE1 PHE 7 -1.875 4.587 5.824 66 HE2 PHE 7 HE2 PHE 7 1.379 6.875 4.202 67 HZ PHE 7 HZ PHE 7 -0.556 6.687 5.743 68 H PHE 8 H PHE 8 1.859 3.332 -0.031 69 HA PHE 8 HA PHE 8 1.322 6.109 -0.163 70 HB2 PHE 8 1HB PHE 8 3.044 4.308 -1.851 71 HB3 PHE 8 2HB PHE 8 3.002 6.061 -2.032 72 HD1 PHE 8 HD1 PHE 8 3.648 7.528 -0.089 73 HD2 PHE 8 HD2 PHE 8 4.249 3.275 -0.061 74 HE1 PHE 8 HE1 PHE 8 5.250 7.765 1.789 75 HE2 PHE 8 HE2 PHE 8 5.850 3.513 1.817 76 HZ PHE 8 HZ PHE 8 6.351 5.759 2.742 77 H GLY 9 H GLY 9 0.798 3.487 -2.471 78 HA2 GLY 9 1HA GLY 9 -0.396 5.216 -4.408 79 HA3 GLY 9 2HA GLY 9 -0.402 3.453 -4.442 80 H LEU 10 H LEU 10 -1.570 5.626 -1.911 81 HA LEU 10 HA LEU 10 -3.922 4.186 -1.447 82 HB2 LEU 10 1HB LEU 10 -3.000 5.692 0.224 83 HB3 LEU 10 2HB LEU 10 -3.224 7.071 -0.847 84 HG LEU 10 HG LEU 10 -5.710 6.634 -0.785 85 HD11 LEU 10 1HD1 LEU 10 -5.891 4.347 -0.198 86 HD12 LEU 10 2HD1 LEU 10 -6.407 5.207 1.251 87 HD13 LEU 10 3HD1 LEU 10 -4.785 4.520 1.166 88 HD21 LEU 10 3HD2 LEU 10 -4.200 7.182 1.775 89 HD22 LEU 10 1HD2 LEU 10 -5.945 7.395 1.626 90 HD23 LEU 10 2HD2 LEU 10 -4.851 8.355 0.628 91 H MET 11 H MET 11 -3.359 7.191 -3.247 92 HA MET 11 HA MET 11 -6.063 7.448 -4.131 93 HB2 MET 11 1HB MET 11 -5.035 9.131 -5.734 94 HB3 MET 11 2HB MET 11 -4.787 9.445 -4.016 95 HG2 MET 11 1HG MET 11 -2.544 8.478 -4.128 96 HG3 MET 11 2HG MET 11 -2.788 8.048 -5.820 97 HE1 MET 11 3HE MET 11 -0.596 9.071 -6.202 98 HE2 MET 11 1HE MET 11 -0.275 9.949 -4.708 99 HE3 MET 11 2HE MET 11 -0.220 10.791 -6.264 Start of MODEL 8 1 H1 ARG 1 1H ARG 1 0.290 -11.476 5.443 2 H2 ARG 1 2H ARG 1 0.426 -10.945 3.837 3 H3 ARG 1 3H ARG 1 -1.087 -11.412 4.455 4 HA ARG 1 HA ARG 1 -1.429 -9.485 5.530 5 HB2 ARG 1 1HB ARG 1 0.398 -8.168 6.541 6 HB3 ARG 1 2HB ARG 1 0.513 -9.860 7.024 7 HG2 ARG 1 1HG ARG 1 2.115 -10.185 5.074 8 HG3 ARG 1 2HG ARG 1 2.146 -8.428 4.919 9 HD2 ARG 1 1HD ARG 1 2.828 -8.301 7.339 10 HD3 ARG 1 2HD ARG 1 2.970 -10.056 7.336 11 HE ARG 1 HE ARG 1 4.812 -8.177 6.135 12 HH11 ARG 1 1HH1 ARG 1 3.522 -11.388 6.120 13 HH12 ARG 1 2HH1 ARG 1 4.927 -12.097 5.392 14 HH21 ARG 1 1HH2 ARG 1 6.656 -9.099 5.181 15 HH22 ARG 1 2HH2 ARG 1 6.700 -10.801 4.860 16 HA PRO 2 HA PRO 2 -1.145 -7.090 1.794 17 HB2 PRO 2 1HB PRO 2 -1.843 -4.585 2.712 18 HB3 PRO 2 2HB PRO 2 -3.011 -5.902 2.475 19 HG2 PRO 2 1HG PRO 2 -1.692 -4.981 4.994 20 HG3 PRO 2 2HG PRO 2 -3.379 -5.452 4.714 21 HD2 PRO 2 1HD PRO 2 -1.591 -7.141 5.870 22 HD3 PRO 2 2HD PRO 2 -2.903 -7.731 4.827 23 H LYS 3 H LYS 3 0.450 -6.035 0.684 24 HA LYS 3 HA LYS 3 2.899 -5.464 2.020 25 HB2 LYS 3 1HB LYS 3 1.976 -5.038 -0.824 26 HB3 LYS 3 2HB LYS 3 3.611 -4.669 -0.275 27 HG2 LYS 3 1HG LYS 3 3.514 -7.166 0.654 28 HG3 LYS 3 2HG LYS 3 2.249 -7.338 -0.560 29 HD2 LYS 3 1HD LYS 3 3.862 -6.403 -2.255 30 HD3 LYS 3 2HD LYS 3 5.113 -6.477 -1.013 31 HE2 LYS 3 1HE LYS 3 4.834 -8.885 -0.807 32 HE3 LYS 3 2HE LYS 3 3.469 -8.856 -1.922 33 HZ1 LYS 3 3HZ LYS 3 6.066 -7.773 -2.775 34 HZ2 LYS 3 1HZ LYS 3 4.820 -8.448 -3.714 35 HZ3 LYS 3 2HZ LYS 3 5.820 -9.454 -2.784 36 HA PRO 4 HA PRO 4 2.078 -1.241 3.126 37 HB2 PRO 4 1HB PRO 4 4.638 -0.266 3.351 38 HB3 PRO 4 2HB PRO 4 3.900 -1.361 4.536 39 HG2 PRO 4 1HG PRO 4 5.770 -1.993 2.291 40 HG3 PRO 4 2HG PRO 4 5.775 -2.590 3.962 41 HD2 PRO 4 1HD PRO 4 4.780 -4.070 1.908 42 HD3 PRO 4 2HD PRO 4 4.103 -4.160 3.549 43 H GLN 5 H GLN 5 3.898 -1.913 0.227 44 HA GLN 5 HA GLN 5 4.317 0.704 -0.694 45 HB2 GLN 5 1HB GLN 5 3.930 -0.633 -3.058 46 HB3 GLN 5 2HB GLN 5 5.436 -0.657 -2.148 47 HG2 GLN 5 1HG GLN 5 4.808 -2.924 -2.727 48 HG3 GLN 5 2HG GLN 5 4.678 -2.723 -0.989 49 HE21 GLN 5 2HE2 GLN 5 2.366 -2.286 -0.150 50 HE22 GLN 5 1HE2 GLN 5 1.082 -2.984 -1.019 51 H GLN 6 H GLN 6 1.445 -1.153 -0.437 52 HA GLN 6 HA GLN 6 -0.146 0.264 -2.340 53 HB2 GLN 6 1HB GLN 6 -0.730 -1.534 0.003 54 HB3 GLN 6 2HB GLN 6 -2.034 -0.723 -0.863 55 HG2 GLN 6 1HG GLN 6 -1.525 -1.832 -2.896 56 HG3 GLN 6 2HG GLN 6 0.051 -2.358 -2.316 57 HE21 GLN 6 2HE2 GLN 6 -1.086 -3.181 0.369 58 HE22 GLN 6 1HE2 GLN 6 -1.932 -4.621 0.063 59 H PHE 7 H PHE 7 0.890 0.766 0.936 60 HA PHE 7 HA PHE 7 -1.093 2.530 1.820 61 HB2 PHE 7 1HB PHE 7 0.645 1.568 3.291 62 HB3 PHE 7 2HB PHE 7 1.852 2.583 2.498 63 HD1 PHE 7 HD1 PHE 7 -1.309 2.691 4.472 64 HD2 PHE 7 HD2 PHE 7 2.145 4.858 3.120 65 HE1 PHE 7 HE1 PHE 7 -1.901 4.573 5.975 66 HE2 PHE 7 HE2 PHE 7 1.552 6.740 4.623 67 HZ PHE 7 HZ PHE 7 -0.472 6.596 6.049 68 H PHE 8 H PHE 8 2.005 3.214 0.211 69 HA PHE 8 HA PHE 8 1.663 6.023 0.060 70 HB2 PHE 8 1HB PHE 8 3.305 4.103 -1.578 71 HB3 PHE 8 2HB PHE 8 3.395 5.857 -1.750 72 HD1 PHE 8 HD1 PHE 8 4.104 7.264 0.209 73 HD2 PHE 8 HD2 PHE 8 4.353 2.976 0.256 74 HE1 PHE 8 HE1 PHE 8 5.655 7.375 2.142 75 HE2 PHE 8 HE2 PHE 8 5.902 3.088 2.188 76 HZ PHE 8 HZ PHE 8 6.554 5.286 3.132 77 H GLY 9 H GLY 9 1.071 3.435 -2.271 78 HA2 GLY 9 1HA GLY 9 -0.097 5.283 -4.167 79 HA3 GLY 9 2HA GLY 9 0.028 3.531 -4.345 80 H LEU 10 H LEU 10 -1.488 5.734 -1.997 81 HA LEU 10 HA LEU 10 -3.591 4.061 -1.317 82 HB2 LEU 10 1HB LEU 10 -3.024 6.039 -0.004 83 HB3 LEU 10 2HB LEU 10 -3.500 7.089 -1.336 84 HG LEU 10 HG LEU 10 -5.822 6.309 -1.156 85 HD11 LEU 10 1HD1 LEU 10 -5.730 4.071 -0.439 86 HD12 LEU 10 2HD1 LEU 10 -6.315 4.906 0.997 87 HD13 LEU 10 3HD1 LEU 10 -4.617 4.438 0.880 88 HD21 LEU 10 3HD2 LEU 10 -5.102 8.215 0.230 89 HD22 LEU 10 1HD2 LEU 10 -4.633 7.106 1.520 90 HD23 LEU 10 2HD2 LEU 10 -6.330 7.264 1.068 91 H MET 11 H MET 11 -4.404 7.090 -2.919 92 HA MET 11 HA MET 11 -6.620 5.921 -4.287 93 HB2 MET 11 1HB MET 11 -5.285 8.621 -4.517 94 HB3 MET 11 2HB MET 11 -6.739 8.174 -5.410 95 HG2 MET 11 1HG MET 11 -7.868 7.656 -3.252 96 HG3 MET 11 2HG MET 11 -6.431 8.206 -2.393 97 HE1 MET 11 3HE MET 11 -5.479 10.326 -2.334 98 HE2 MET 11 1HE MET 11 -6.217 11.871 -2.740 99 HE3 MET 11 2HE MET 11 -5.453 10.897 -4.001 Start of MODEL 9 1 H1 ARG 1 1H ARG 1 -3.619 -9.067 4.257 2 H2 ARG 1 2H ARG 1 -2.892 -10.471 4.883 3 H3 ARG 1 3H ARG 1 -2.505 -9.934 3.318 4 HA ARG 1 HA ARG 1 -2.041 -8.065 5.506 5 HB2 ARG 1 1HB ARG 1 -0.437 -10.585 5.021 6 HB3 ARG 1 2HB ARG 1 0.225 -9.175 5.849 7 HG2 ARG 1 1HG ARG 1 -1.541 -9.302 7.542 8 HG3 ARG 1 2HG ARG 1 -2.273 -10.668 6.698 9 HD2 ARG 1 1HD ARG 1 -0.278 -12.020 7.077 10 HD3 ARG 1 2HD ARG 1 0.540 -10.652 7.823 11 HE ARG 1 HE ARG 1 -1.809 -11.039 9.264 12 HH11 ARG 1 1HH1 ARG 1 1.054 -12.798 8.441 13 HH12 ARG 1 2HH1 ARG 1 1.063 -13.737 9.897 14 HH21 ARG 1 1HH2 ARG 1 -1.808 -12.268 11.173 15 HH22 ARG 1 2HH2 ARG 1 -0.559 -13.438 11.443 16 HA PRO 2 HA PRO 2 -0.700 -6.975 1.170 17 HB2 PRO 2 1HB PRO 2 -1.582 -4.287 2.114 18 HB3 PRO 2 2HB PRO 2 -1.989 -5.144 0.614 19 HG2 PRO 2 1HG PRO 2 -3.767 -4.862 2.598 20 HG3 PRO 2 2HG PRO 2 -3.706 -6.328 1.601 21 HD2 PRO 2 1HD PRO 2 -2.684 -5.906 4.393 22 HD3 PRO 2 2HD PRO 2 -3.479 -7.333 3.689 23 H LYS 3 H LYS 3 1.250 -6.024 0.599 24 HA LYS 3 HA LYS 3 3.128 -5.539 2.685 25 HB2 LYS 3 1HB LYS 3 3.197 -5.345 -0.316 26 HB3 LYS 3 2HB LYS 3 4.567 -4.794 0.643 27 HG2 LYS 3 1HG LYS 3 3.407 -7.521 1.187 28 HG3 LYS 3 2HG LYS 3 4.441 -7.305 -0.222 29 HD2 LYS 3 1HD LYS 3 6.254 -6.465 1.181 30 HD3 LYS 3 2HD LYS 3 5.223 -6.555 2.612 31 HE2 LYS 3 1HE LYS 3 5.835 -8.967 0.894 32 HE3 LYS 3 2HE LYS 3 6.816 -8.516 2.288 33 HZ1 LYS 3 3HZ LYS 3 5.247 -10.009 3.115 34 HZ2 LYS 3 1HZ LYS 3 3.972 -9.322 2.229 35 HZ3 LYS 3 2HZ LYS 3 4.631 -8.488 3.551 36 HA PRO 4 HA PRO 4 2.463 -1.234 3.383 37 HB2 PRO 4 1HB PRO 4 4.986 -0.360 4.050 38 HB3 PRO 4 2HB PRO 4 3.977 -1.358 5.118 39 HG2 PRO 4 1HG PRO 4 6.201 -2.193 3.303 40 HG3 PRO 4 2HG PRO 4 5.852 -2.704 4.965 41 HD2 PRO 4 1HD PRO 4 5.189 -4.235 2.823 42 HD3 PRO 4 2HD PRO 4 4.201 -4.209 4.300 43 H GLN 5 H GLN 5 4.731 -2.125 0.888 44 HA GLN 5 HA GLN 5 5.390 0.467 -0.025 45 HB2 GLN 5 1HB GLN 5 5.482 -1.009 -2.351 46 HB3 GLN 5 2HB GLN 5 6.782 -0.935 -1.170 47 HG2 GLN 5 1HG GLN 5 6.328 -3.248 -1.698 48 HG3 GLN 5 2HG GLN 5 5.826 -2.949 -0.043 49 HE21 GLN 5 2HE2 GLN 5 3.378 -2.536 0.250 50 HE22 GLN 5 1HE2 GLN 5 2.321 -3.312 -0.832 51 H GLN 6 H GLN 6 2.545 -1.457 -0.363 52 HA GLN 6 HA GLN 6 1.387 -0.087 -2.585 53 HB2 GLN 6 1HB GLN 6 0.286 -1.859 -0.406 54 HB3 GLN 6 2HB GLN 6 -0.746 -1.143 -1.643 55 HG2 GLN 6 1HG GLN 6 0.281 -2.348 -3.382 56 HG3 GLN 6 2HG GLN 6 1.723 -2.690 -2.430 57 HE21 GLN 6 2HE2 GLN 6 0.445 -3.615 -0.028 58 HE22 GLN 6 1HE2 GLN 6 -0.343 -5.081 -0.380 59 H PHE 7 H PHE 7 1.722 0.525 0.789 60 HA PHE 7 HA PHE 7 -0.503 2.218 1.157 61 HB2 PHE 7 1HB PHE 7 0.803 1.177 3.010 62 HB3 PHE 7 2HB PHE 7 2.121 2.293 2.650 63 HD1 PHE 7 HD1 PHE 7 -1.511 2.182 3.522 64 HD2 PHE 7 HD2 PHE 7 2.118 4.481 3.549 65 HE1 PHE 7 HE1 PHE 7 -2.627 3.930 4.885 66 HE2 PHE 7 HE2 PHE 7 1.002 6.229 4.910 67 HZ PHE 7 HZ PHE 7 -1.370 5.951 5.578 68 H PHE 8 H PHE 8 1.690 2.657 -1.063 69 HA PHE 8 HA PHE 8 2.763 5.220 -0.681 70 HB2 PHE 8 1HB PHE 8 3.497 3.721 -2.481 71 HB3 PHE 8 2HB PHE 8 1.917 3.871 -3.252 72 HD1 PHE 8 HD1 PHE 8 1.145 6.080 -4.091 73 HD2 PHE 8 HD2 PHE 8 5.142 5.442 -2.673 74 HE1 PHE 8 HE1 PHE 8 1.875 8.171 -5.220 75 HE2 PHE 8 HE2 PHE 8 5.879 7.533 -3.794 76 HZ PHE 8 HZ PHE 8 4.243 8.897 -5.069 77 H GLY 9 H GLY 9 -0.284 4.159 -2.142 78 HA2 GLY 9 1HA GLY 9 -1.951 6.100 -1.261 79 HA3 GLY 9 2HA GLY 9 -1.151 6.879 -2.622 80 H LEU 10 H LEU 10 -3.023 4.000 -1.713 81 HA LEU 10 HA LEU 10 -3.524 3.057 -4.317 82 HB2 LEU 10 1HB LEU 10 -5.806 2.325 -2.894 83 HB3 LEU 10 2HB LEU 10 -4.307 1.404 -2.946 84 HG LEU 10 HG LEU 10 -4.616 3.640 -0.946 85 HD11 LEU 10 1HD1 LEU 10 -6.591 2.334 -0.542 86 HD12 LEU 10 2HD1 LEU 10 -5.402 1.874 0.678 87 HD13 LEU 10 3HD1 LEU 10 -5.693 0.823 -0.708 88 HD21 LEU 10 3HD2 LEU 10 -2.886 2.525 0.209 89 HD22 LEU 10 1HD2 LEU 10 -2.435 2.299 -1.478 90 HD23 LEU 10 2HD2 LEU 10 -3.211 0.988 -0.593 91 H MET 11 H MET 11 -5.501 5.143 -2.213 92 HA MET 11 HA MET 11 -7.466 5.657 -4.226 93 HB2 MET 11 1HB MET 11 -6.836 6.992 -1.589 94 HB3 MET 11 2HB MET 11 -8.183 7.474 -2.623 95 HG2 MET 11 1HG MET 11 -9.068 5.165 -2.531 96 HG3 MET 11 2HG MET 11 -7.735 4.702 -1.475 97 HE1 MET 11 3HE MET 11 -9.944 3.799 -0.606 98 HE2 MET 11 1HE MET 11 -10.917 4.598 0.626 99 HE3 MET 11 2HE MET 11 -9.259 4.103 0.989 Start of MODEL 10 1 H1 ARG 1 1H ARG 1 -4.085 -9.024 3.889 2 H2 ARG 1 2H ARG 1 -3.998 -7.636 2.915 3 H3 ARG 1 3H ARG 1 -4.381 -7.495 4.563 4 HA ARG 1 HA ARG 1 -2.247 -7.177 4.996 5 HB2 ARG 1 1HB ARG 1 -1.902 -9.940 3.795 6 HB3 ARG 1 2HB ARG 1 -0.781 -9.141 4.899 7 HG2 ARG 1 1HG ARG 1 -2.685 -8.992 6.564 8 HG3 ARG 1 2HG ARG 1 -3.612 -10.036 5.487 9 HD2 ARG 1 1HD ARG 1 -0.923 -10.731 6.699 10 HD3 ARG 1 2HD ARG 1 -2.478 -11.337 7.260 11 HE ARG 1 HE ARG 1 -1.981 -11.841 4.455 12 HH11 ARG 1 1HH1 ARG 1 -1.537 -12.908 7.719 13 HH12 ARG 1 2HH1 ARG 1 -1.338 -14.576 7.291 14 HH21 ARG 1 1HH2 ARG 1 -1.720 -14.026 3.888 15 HH22 ARG 1 2HH2 ARG 1 -1.437 -15.207 5.123 16 HA PRO 2 HA PRO 2 -1.366 -6.370 0.413 17 HB2 PRO 2 1HB PRO 2 -1.676 -3.639 0.486 18 HB3 PRO 2 2HB PRO 2 -3.011 -4.762 0.146 19 HG2 PRO 2 1HG PRO 2 -2.288 -3.411 2.717 20 HG3 PRO 2 2HG PRO 2 -3.883 -3.636 1.974 21 HD2 PRO 2 1HD PRO 2 -3.008 -5.228 3.992 22 HD3 PRO 2 2HD PRO 2 -4.059 -5.847 2.699 23 H LYS 3 H LYS 3 0.569 -5.467 -0.418 24 HA LYS 3 HA LYS 3 2.785 -5.486 1.277 25 HB2 LYS 3 1HB LYS 3 2.379 -4.313 -1.481 26 HB3 LYS 3 2HB LYS 3 3.955 -4.370 -0.699 27 HG2 LYS 3 1HG LYS 3 2.319 -6.896 -0.874 28 HG3 LYS 3 2HG LYS 3 3.184 -6.338 -2.303 29 HD2 LYS 3 1HD LYS 3 5.294 -6.546 -1.272 30 HD3 LYS 3 2HD LYS 3 4.605 -6.570 0.349 31 HE2 LYS 3 1HE LYS 3 5.394 -8.823 -0.528 32 HE3 LYS 3 2HE LYS 3 3.727 -8.778 0.041 33 HZ1 LYS 3 3HZ LYS 3 2.962 -8.541 -2.208 34 HZ2 LYS 3 1HZ LYS 3 3.974 -9.904 -2.109 35 HZ3 LYS 3 2HZ LYS 3 4.556 -8.463 -2.792 36 HA PRO 4 HA PRO 4 2.757 -1.493 3.204 37 HB2 PRO 4 1HB PRO 4 5.471 -0.896 3.243 38 HB3 PRO 4 2HB PRO 4 4.672 -1.992 4.384 39 HG2 PRO 4 1HG PRO 4 6.229 -2.640 1.917 40 HG3 PRO 4 2HG PRO 4 6.236 -3.445 3.499 41 HD2 PRO 4 1HD PRO 4 4.889 -4.487 1.407 42 HD3 PRO 4 2HD PRO 4 4.259 -4.614 3.063 43 H GLN 5 H GLN 5 4.229 -1.897 0.099 44 HA GLN 5 HA GLN 5 4.828 0.809 -0.474 45 HB2 GLN 5 1HB GLN 5 3.908 -1.127 -2.581 46 HB3 GLN 5 2HB GLN 5 5.170 0.105 -2.676 47 HG2 GLN 5 1HG GLN 5 5.266 -2.478 -1.100 48 HG3 GLN 5 2HG GLN 5 6.224 -2.074 -2.516 49 HE21 GLN 5 2HE2 GLN 5 5.565 -0.498 0.728 50 HE22 GLN 5 1HE2 GLN 5 7.200 -0.120 0.996 51 H GLN 6 H GLN 6 2.008 -0.752 0.150 52 HA GLN 6 HA GLN 6 0.192 0.674 -1.527 53 HB2 GLN 6 1HB GLN 6 -1.508 -0.232 -0.041 54 HB3 GLN 6 2HB GLN 6 -0.306 -1.486 -0.367 55 HG2 GLN 6 1HG GLN 6 -0.433 -1.684 1.942 56 HG3 GLN 6 2HG GLN 6 0.848 -0.480 1.827 57 HE21 GLN 6 2HE2 GLN 6 -2.701 -0.798 2.285 58 HE22 GLN 6 1HE2 GLN 6 -2.867 0.653 3.159 59 H PHE 7 H PHE 7 2.103 1.387 1.208 60 HA PHE 7 HA PHE 7 0.497 3.367 2.407 61 HB2 PHE 7 1HB PHE 7 3.437 2.774 2.551 62 HB3 PHE 7 2HB PHE 7 2.779 4.214 3.319 63 HD1 PHE 7 HD1 PHE 7 0.418 3.643 4.651 64 HD2 PHE 7 HD2 PHE 7 3.704 0.941 3.997 65 HE1 PHE 7 HE1 PHE 7 -0.301 2.288 6.589 66 HE2 PHE 7 HE2 PHE 7 2.973 -0.408 5.936 67 HZ PHE 7 HZ PHE 7 0.973 0.263 7.234 68 H PHE 8 H PHE 8 2.831 3.452 -0.211 69 HA PHE 8 HA PHE 8 3.162 6.229 -0.408 70 HB2 PHE 8 1HB PHE 8 3.211 4.087 -2.530 71 HB3 PHE 8 2HB PHE 8 3.672 5.761 -2.828 72 HD1 PHE 8 HD1 PHE 8 5.362 6.760 -0.986 73 HD2 PHE 8 HD2 PHE 8 4.928 2.597 -1.964 74 HE1 PHE 8 HE1 PHE 8 7.632 6.311 -0.094 75 HE2 PHE 8 HE2 PHE 8 7.197 2.150 -1.069 76 HZ PHE 8 HZ PHE 8 8.549 4.007 -0.134 77 H GLY 9 H GLY 9 0.778 4.123 -2.016 78 HA2 GLY 9 1HA GLY 9 -1.135 6.276 -2.050 79 HA3 GLY 9 2HA GLY 9 -0.484 5.911 -3.642 80 H LEU 10 H LEU 10 -2.007 4.363 -0.833 81 HA LEU 10 HA LEU 10 -2.728 1.949 -2.075 82 HB2 LEU 10 1HB LEU 10 -2.857 2.173 0.319 83 HB3 LEU 10 2HB LEU 10 -4.036 3.472 0.192 84 HG LEU 10 HG LEU 10 -4.804 0.922 -1.171 85 HD11 LEU 10 1HD1 LEU 10 -3.837 -0.087 0.784 86 HD12 LEU 10 2HD1 LEU 10 -5.583 -0.057 1.024 87 HD13 LEU 10 3HD1 LEU 10 -4.559 1.126 1.841 88 HD21 LEU 10 3HD2 LEU 10 -6.197 3.110 -0.754 89 HD22 LEU 10 1HD2 LEU 10 -6.416 2.463 0.867 90 HD23 LEU 10 2HD2 LEU 10 -6.980 1.548 -0.531 91 H MET 11 H MET 11 -4.632 1.261 -3.072 92 HA MET 11 HA MET 11 -5.803 2.987 -4.930 93 HB2 MET 11 1HB MET 11 -6.832 0.381 -3.783 94 HB3 MET 11 2HB MET 11 -7.505 1.179 -5.206 95 HG2 MET 11 1HG MET 11 -5.288 1.060 -6.307 96 HG3 MET 11 2HG MET 11 -4.646 0.212 -4.902 97 HE1 MET 11 3HE MET 11 -5.971 -3.164 -4.836 98 HE2 MET 11 1HE MET 11 -7.131 -2.028 -4.151 99 HE3 MET 11 2HE MET 11 -5.394 -1.752 -3.956 Start of MODEL 11 1 H1 ARG 1 1H ARG 1 -1.940 -7.405 6.364 2 H2 ARG 1 2H ARG 1 -0.458 -6.826 5.768 3 H3 ARG 1 3H ARG 1 -0.488 -8.136 6.849 4 HA ARG 1 HA ARG 1 -0.259 -9.328 4.983 5 HB2 ARG 1 1HB ARG 1 -2.731 -9.461 6.006 6 HB3 ARG 1 2HB ARG 1 -3.170 -8.852 4.414 7 HG2 ARG 1 1HG ARG 1 -1.749 -10.728 3.436 8 HG3 ARG 1 2HG ARG 1 -1.678 -11.401 5.066 9 HD2 ARG 1 1HD ARG 1 -3.522 -12.456 3.908 10 HD3 ARG 1 2HD ARG 1 -4.190 -11.362 5.116 11 HE ARG 1 HE ARG 1 -3.962 -9.930 2.718 12 HH11 ARG 1 1HH1 ARG 1 -5.643 -12.651 4.038 13 HH12 ARG 1 2HH1 ARG 1 -7.032 -12.460 3.022 14 HH21 ARG 1 1HH2 ARG 1 -5.779 -9.671 1.385 15 HH22 ARG 1 2HH2 ARG 1 -7.112 -10.770 1.523 16 HA PRO 2 HA PRO 2 -1.904 -6.399 1.421 17 HB2 PRO 2 1HB PRO 2 -1.637 -3.760 2.784 18 HB3 PRO 2 2HB PRO 2 -2.931 -4.354 1.720 19 HG2 PRO 2 1HG PRO 2 -3.301 -4.086 4.356 20 HG3 PRO 2 2HG PRO 2 -4.041 -5.414 3.444 21 HD2 PRO 2 1HD PRO 2 -1.620 -5.474 5.227 22 HD3 PRO 2 2HD PRO 2 -2.924 -6.668 5.057 23 H LYS 3 H LYS 3 -0.443 -5.596 -0.081 24 HA LYS 3 HA LYS 3 2.306 -5.779 0.503 25 HB2 LYS 3 1HB LYS 3 0.682 -4.797 -1.828 26 HB3 LYS 3 2HB LYS 3 2.417 -4.508 -1.817 27 HG2 LYS 3 1HG LYS 3 1.790 -6.635 -2.971 28 HG3 LYS 3 2HG LYS 3 2.866 -6.887 -1.595 29 HD2 LYS 3 1HD LYS 3 1.100 -7.669 -0.213 30 HD3 LYS 3 2HD LYS 3 -0.138 -7.053 -1.308 31 HE2 LYS 3 1HE LYS 3 0.540 -9.641 -1.310 32 HE3 LYS 3 2HE LYS 3 0.108 -8.810 -2.803 33 HZ1 LYS 3 3HZ LYS 3 2.901 -8.780 -1.887 34 HZ2 LYS 3 1HZ LYS 3 2.283 -8.671 -3.466 35 HZ3 LYS 3 2HZ LYS 3 2.294 -10.165 -2.663 36 HA PRO 4 HA PRO 4 3.253 -1.820 2.205 37 HB2 PRO 4 1HB PRO 4 5.787 -1.355 1.234 38 HB3 PRO 4 2HB PRO 4 5.420 -2.537 2.506 39 HG2 PRO 4 1HG PRO 4 5.835 -2.983 -0.420 40 HG3 PRO 4 2HG PRO 4 6.442 -3.920 0.958 41 HD2 PRO 4 1HD PRO 4 4.292 -4.729 -0.487 42 HD3 PRO 4 2HD PRO 4 4.422 -5.045 1.256 43 H GLN 5 H GLN 5 3.195 -2.095 -1.262 44 HA GLN 5 HA GLN 5 3.832 0.586 -1.904 45 HB2 GLN 5 1HB GLN 5 2.114 -0.147 -3.949 46 HB3 GLN 5 2HB GLN 5 3.841 -0.469 -3.917 47 HG2 GLN 5 1HG GLN 5 2.689 -2.518 -4.428 48 HG3 GLN 5 2HG GLN 5 3.361 -2.664 -2.815 49 HE21 GLN 5 2HE2 GLN 5 1.739 -2.250 -0.956 50 HE22 GLN 5 1HE2 GLN 5 0.104 -2.626 -1.242 51 H GLN 6 H GLN 6 0.887 -0.886 -0.764 52 HA GLN 6 HA GLN 6 -0.863 1.252 -1.475 53 HB2 GLN 6 1HB GLN 6 -2.497 0.117 -0.176 54 HB3 GLN 6 2HB GLN 6 -1.505 -1.150 -0.892 55 HG2 GLN 6 1HG GLN 6 -1.574 -1.861 1.330 56 HG3 GLN 6 2HG GLN 6 -0.095 -0.905 1.332 57 HE21 GLN 6 2HE2 GLN 6 -0.027 0.281 3.242 58 HE22 GLN 6 1HE2 GLN 6 -1.353 1.100 3.927 59 H PHE 7 H PHE 7 1.584 0.924 0.824 60 HA PHE 7 HA PHE 7 0.574 2.352 3.003 61 HB2 PHE 7 1HB PHE 7 2.671 1.093 3.112 62 HB3 PHE 7 2HB PHE 7 3.417 2.228 1.987 63 HD1 PHE 7 HD1 PHE 7 1.678 2.081 5.301 64 HD2 PHE 7 HD2 PHE 7 4.466 4.175 2.790 65 HE1 PHE 7 HE1 PHE 7 2.260 3.574 7.193 66 HE2 PHE 7 HE2 PHE 7 5.047 5.668 4.683 67 HZ PHE 7 HZ PHE 7 3.945 5.368 6.885 68 H PHE 8 H PHE 8 2.301 3.506 0.119 69 HA PHE 8 HA PHE 8 2.352 6.230 0.918 70 HB2 PHE 8 1HB PHE 8 2.591 4.922 -1.796 71 HB3 PHE 8 2HB PHE 8 2.792 6.654 -1.528 72 HD1 PHE 8 HD1 PHE 8 4.575 7.463 0.064 73 HD2 PHE 8 HD2 PHE 8 4.333 3.380 -1.252 74 HE1 PHE 8 HE1 PHE 8 6.915 7.089 0.791 75 HE2 PHE 8 HE2 PHE 8 6.673 3.006 -0.524 76 HZ PHE 8 HZ PHE 8 7.965 4.862 0.496 77 H GLY 9 H GLY 9 -0.280 4.496 0.620 78 HA2 GLY 9 1HA GLY 9 -2.490 5.161 0.495 79 HA3 GLY 9 2HA GLY 9 -1.943 6.772 0.046 80 H LEU 10 H LEU 10 -0.761 4.011 -1.700 81 HA LEU 10 HA LEU 10 -1.705 5.044 -4.180 82 HB2 LEU 10 1HB LEU 10 0.340 3.684 -4.026 83 HB3 LEU 10 2HB LEU 10 -0.621 2.294 -3.542 84 HG LEU 10 HG LEU 10 -1.851 2.437 -5.722 85 HD11 LEU 10 1HD1 LEU 10 -0.516 3.814 -7.500 86 HD12 LEU 10 2HD1 LEU 10 0.081 4.719 -6.110 87 HD13 LEU 10 3HD1 LEU 10 -1.647 4.665 -6.453 88 HD21 LEU 10 3HD2 LEU 10 0.146 0.966 -5.362 89 HD22 LEU 10 1HD2 LEU 10 1.159 2.248 -6.028 90 HD23 LEU 10 2HD2 LEU 10 -0.059 1.468 -7.040 91 H MET 11 H MET 11 -3.393 4.471 -5.437 92 HA MET 11 HA MET 11 -5.725 3.436 -4.206 93 HB2 MET 11 1HB MET 11 -5.066 3.865 -7.128 94 HB3 MET 11 2HB MET 11 -6.683 3.584 -6.482 95 HG2 MET 11 1HG MET 11 -4.876 5.879 -5.668 96 HG3 MET 11 2HG MET 11 -6.191 6.014 -6.837 97 HE1 MET 11 3HE MET 11 -8.416 5.442 -6.528 98 HE2 MET 11 1HE MET 11 -9.364 5.789 -5.085 99 HE3 MET 11 2HE MET 11 -8.683 4.176 -5.333 Start of MODEL 12 1 H1 ARG 1 1H ARG 1 -0.543 -7.888 2.065 2 H2 ARG 1 2H ARG 1 -0.117 -8.448 0.520 3 H3 ARG 1 3H ARG 1 -1.468 -9.096 1.320 4 HA ARG 1 HA ARG 1 -1.461 -7.044 -0.486 5 HB2 ARG 1 1HB ARG 1 -3.353 -8.431 1.326 6 HB3 ARG 1 2HB ARG 1 -3.899 -6.834 0.813 7 HG2 ARG 1 1HG ARG 1 -2.826 -8.796 -1.217 8 HG3 ARG 1 2HG ARG 1 -4.492 -8.929 -0.655 9 HD2 ARG 1 1HD ARG 1 -4.903 -6.585 -1.318 10 HD3 ARG 1 2HD ARG 1 -3.241 -6.451 -1.883 11 HE ARG 1 HE ARG 1 -4.640 -8.640 -3.117 12 HH11 ARG 1 1HH1 ARG 1 -4.120 -5.219 -3.125 13 HH12 ARG 1 2HH1 ARG 1 -4.486 -5.027 -4.807 14 HH21 ARG 1 1HH2 ARG 1 -5.118 -8.397 -5.327 15 HH22 ARG 1 2HH2 ARG 1 -5.047 -6.826 -6.054 16 HA PRO 2 HA PRO 2 -2.299 -3.731 2.895 17 HB2 PRO 2 1HB PRO 2 -1.936 -4.434 5.532 18 HB3 PRO 2 2HB PRO 2 -3.495 -4.571 4.692 19 HG2 PRO 2 1HG PRO 2 -1.441 -6.686 5.208 20 HG3 PRO 2 2HG PRO 2 -3.205 -6.762 5.397 21 HD2 PRO 2 1HD PRO 2 -1.993 -7.812 3.227 22 HD3 PRO 2 2HD PRO 2 -3.577 -7.010 3.108 23 H LYS 3 H LYS 3 0.243 -5.279 1.993 24 HA LYS 3 HA LYS 3 2.338 -4.810 3.772 25 HB2 LYS 3 1HB LYS 3 2.088 -5.231 0.826 26 HB3 LYS 3 2HB LYS 3 3.618 -4.573 1.396 27 HG2 LYS 3 1HG LYS 3 3.743 -7.014 1.324 28 HG3 LYS 3 2HG LYS 3 3.811 -6.468 2.998 29 HD2 LYS 3 1HD LYS 3 1.373 -6.916 3.216 30 HD3 LYS 3 2HD LYS 3 1.360 -7.530 1.563 31 HE2 LYS 3 1HE LYS 3 2.994 -9.265 2.186 32 HE3 LYS 3 2HE LYS 3 3.025 -8.646 3.836 33 HZ1 LYS 3 3HZ LYS 3 1.414 -10.596 3.039 34 HZ2 LYS 3 1HZ LYS 3 0.401 -9.263 2.750 35 HZ3 LYS 3 2HZ LYS 3 1.026 -9.531 4.306 36 HA PRO 4 HA PRO 4 2.921 -0.432 3.778 37 HB2 PRO 4 1HB PRO 4 5.659 -0.229 3.964 38 HB3 PRO 4 2HB PRO 4 4.620 -0.733 5.313 39 HG2 PRO 4 1HG PRO 4 6.223 -2.415 3.434 40 HG3 PRO 4 2HG PRO 4 6.022 -2.568 5.190 41 HD2 PRO 4 1HD PRO 4 4.647 -4.134 3.444 42 HD3 PRO 4 2HD PRO 4 3.954 -3.623 4.997 43 H GLN 5 H GLN 5 4.272 -2.337 1.260 44 HA GLN 5 HA GLN 5 5.517 -0.259 -0.239 45 HB2 GLN 5 1HB GLN 5 4.401 -2.812 -1.378 46 HB3 GLN 5 2HB GLN 5 5.801 -1.884 -1.924 47 HG2 GLN 5 1HG GLN 5 5.544 -3.447 0.656 48 HG3 GLN 5 2HG GLN 5 6.618 -3.801 -0.691 49 HE21 GLN 5 2HE2 GLN 5 5.946 -1.205 1.737 50 HE22 GLN 5 1HE2 GLN 5 7.567 -0.686 1.831 51 H GLN 6 H GLN 6 2.405 -1.942 -0.649 52 HA GLN 6 HA GLN 6 1.535 -0.139 -2.692 53 HB2 GLN 6 1HB GLN 6 -0.522 -1.326 -2.642 54 HB3 GLN 6 2HB GLN 6 0.730 -2.524 -2.325 55 HG2 GLN 6 1HG GLN 6 -0.840 -3.021 -0.668 56 HG3 GLN 6 2HG GLN 6 0.274 -1.970 0.196 57 HE21 GLN 6 2HE2 GLN 6 -0.978 -0.670 1.549 58 HE22 GLN 6 1HE2 GLN 6 -2.400 0.136 1.072 59 H PHE 7 H PHE 7 2.303 0.585 0.291 60 HA PHE 7 HA PHE 7 0.103 1.783 1.496 61 HB2 PHE 7 1HB PHE 7 2.215 1.504 2.673 62 HB3 PHE 7 2HB PHE 7 2.971 2.679 1.593 63 HD1 PHE 7 HD1 PHE 7 0.143 2.279 4.015 64 HD2 PHE 7 HD2 PHE 7 2.879 4.981 2.096 65 HE1 PHE 7 HE1 PHE 7 -0.660 4.123 5.464 66 HE2 PHE 7 HE2 PHE 7 2.075 6.823 3.545 67 HZ PHE 7 HZ PHE 7 0.305 6.395 5.229 68 H PHE 8 H PHE 8 2.450 3.099 -0.762 69 HA PHE 8 HA PHE 8 1.440 5.718 -0.827 70 HB2 PHE 8 1HB PHE 8 3.643 4.868 -1.744 71 HB3 PHE 8 2HB PHE 8 2.723 4.273 -3.128 72 HD1 PHE 8 HD1 PHE 8 3.047 7.358 -1.044 73 HD2 PHE 8 HD2 PHE 8 2.497 5.708 -4.967 74 HE1 PHE 8 HE1 PHE 8 3.074 9.649 -2.011 75 HE2 PHE 8 HE2 PHE 8 2.522 7.994 -5.939 76 HZ PHE 8 HZ PHE 8 2.812 9.964 -4.458 77 H GLY 9 H GLY 9 0.782 2.936 -2.901 78 HA2 GLY 9 1HA GLY 9 -1.185 4.387 -4.422 79 HA3 GLY 9 2HA GLY 9 -0.806 2.672 -4.562 80 H LEU 10 H LEU 10 -1.680 4.393 -1.611 81 HA LEU 10 HA LEU 10 -3.459 2.466 -0.722 82 HB2 LEU 10 1HB LEU 10 -2.555 4.147 0.784 83 HB3 LEU 10 2HB LEU 10 -3.389 5.426 -0.091 84 HG LEU 10 HG LEU 10 -5.563 4.487 0.565 85 HD11 LEU 10 1HD1 LEU 10 -5.408 2.623 2.392 86 HD12 LEU 10 2HD1 LEU 10 -3.821 2.299 1.693 87 HD13 LEU 10 3HD1 LEU 10 -5.271 2.159 0.697 88 HD21 LEU 10 3HD2 LEU 10 -5.378 4.882 3.009 89 HD22 LEU 10 1HD2 LEU 10 -4.495 6.091 2.078 90 HD23 LEU 10 2HD2 LEU 10 -3.623 4.783 2.876 91 H MET 11 H MET 11 -4.723 5.695 -1.298 92 HA MET 11 HA MET 11 -7.282 4.764 -2.084 93 HB2 MET 11 1HB MET 11 -5.965 7.470 -2.412 94 HB3 MET 11 2HB MET 11 -7.674 7.150 -2.702 95 HG2 MET 11 1HG MET 11 -6.257 6.630 -0.073 96 HG3 MET 11 2HG MET 11 -7.217 8.066 -0.412 97 HE1 MET 11 3HE MET 11 -9.367 8.042 -1.394 98 HE2 MET 11 1HE MET 11 -10.046 7.980 0.229 99 HE3 MET 11 2HE MET 11 -10.684 6.928 -1.041 Start of MODEL 13 1 H1 ARG 1 1H ARG 1 -1.684 -10.831 5.791 2 H2 ARG 1 2H ARG 1 -0.418 -10.636 4.676 3 H3 ARG 1 3H ARG 1 -1.949 -11.144 4.145 4 HA ARG 1 HA ARG 1 -2.862 -9.089 4.261 5 HB2 ARG 1 1HB ARG 1 -2.027 -7.342 5.812 6 HB3 ARG 1 2HB ARG 1 -2.403 -8.834 6.670 7 HG2 ARG 1 1HG ARG 1 0.021 -9.473 6.484 8 HG3 ARG 1 2HG ARG 1 0.339 -7.872 5.816 9 HD2 ARG 1 1HD ARG 1 -0.411 -6.799 7.839 10 HD3 ARG 1 2HD ARG 1 -1.007 -8.323 8.490 11 HE ARG 1 HE ARG 1 1.824 -8.341 7.889 12 HH11 ARG 1 1HH1 ARG 1 -0.651 -7.580 10.184 13 HH12 ARG 1 2HH1 ARG 1 0.395 -7.702 11.560 14 HH21 ARG 1 1HH2 ARG 1 3.201 -8.503 9.688 15 HH22 ARG 1 2HH2 ARG 1 2.574 -8.225 11.279 16 HA PRO 2 HA PRO 2 -0.115 -7.593 1.105 17 HB2 PRO 2 1HB PRO 2 -1.092 -5.053 0.695 18 HB3 PRO 2 2HB PRO 2 -1.922 -6.518 0.134 19 HG2 PRO 2 1HG PRO 2 -2.428 -4.889 2.590 20 HG3 PRO 2 2HG PRO 2 -3.590 -5.578 1.439 21 HD2 PRO 2 1HD PRO 2 -3.078 -6.771 3.818 22 HD3 PRO 2 2HD PRO 2 -3.435 -7.720 2.359 23 H LYS 3 H LYS 3 1.763 -6.372 0.834 24 HA LYS 3 HA LYS 3 3.025 -5.441 3.212 25 HB2 LYS 3 1HB LYS 3 3.778 -5.434 0.289 26 HB3 LYS 3 2HB LYS 3 4.809 -4.692 1.503 27 HG2 LYS 3 1HG LYS 3 5.551 -6.974 1.148 28 HG3 LYS 3 2HG LYS 3 4.839 -6.849 2.756 29 HD2 LYS 3 1HD LYS 3 2.861 -7.964 2.098 30 HD3 LYS 3 2HD LYS 3 3.176 -7.700 0.383 31 HE2 LYS 3 1HE LYS 3 5.043 -9.258 0.439 32 HE3 LYS 3 2HE LYS 3 4.883 -9.440 2.185 33 HZ1 LYS 3 3HZ LYS 3 3.429 -11.048 1.832 34 HZ2 LYS 3 1HZ LYS 3 3.526 -10.822 0.149 35 HZ3 LYS 3 2HZ LYS 3 2.391 -9.948 1.057 36 HA PRO 4 HA PRO 4 1.724 -1.228 3.294 37 HB2 PRO 4 1HB PRO 4 3.981 0.069 4.216 38 HB3 PRO 4 2HB PRO 4 2.929 -0.933 5.236 39 HG2 PRO 4 1HG PRO 4 5.505 -1.653 3.899 40 HG3 PRO 4 2HG PRO 4 4.958 -2.009 5.549 41 HD2 PRO 4 1HD PRO 4 4.839 -3.872 3.607 42 HD3 PRO 4 2HD PRO 4 3.585 -3.769 4.857 43 H GLN 5 H GLN 5 4.288 -2.059 1.133 44 HA GLN 5 HA GLN 5 4.995 0.463 0.143 45 HB2 GLN 5 1HB GLN 5 5.248 -0.898 -2.131 46 HB3 GLN 5 2HB GLN 5 6.357 -1.152 -0.789 47 HG2 GLN 5 1HG GLN 5 5.677 -3.307 -1.602 48 HG3 GLN 5 2HG GLN 5 4.915 -3.062 -0.048 49 HE21 GLN 5 2HE2 GLN 5 2.546 -2.596 -0.038 50 HE22 GLN 5 1HE2 GLN 5 1.612 -3.007 -1.401 51 H GLN 6 H GLN 6 2.059 -1.270 -0.114 52 HA GLN 6 HA GLN 6 1.004 -0.033 -2.464 53 HB2 GLN 6 1HB GLN 6 -1.156 -0.866 -1.652 54 HB3 GLN 6 2HB GLN 6 0.070 -2.121 -1.479 55 HG2 GLN 6 1HG GLN 6 0.413 -1.289 0.902 56 HG3 GLN 6 2HG GLN 6 -1.035 -0.314 0.681 57 HE21 GLN 6 2HE2 GLN 6 -2.144 -2.560 -1.128 58 HE22 GLN 6 1HE2 GLN 6 -2.700 -3.724 -0.017 59 H PHE 7 H PHE 7 1.458 0.855 0.818 60 HA PHE 7 HA PHE 7 -0.532 2.805 1.091 61 HB2 PHE 7 1HB PHE 7 0.794 1.866 2.976 62 HB3 PHE 7 2HB PHE 7 2.189 2.778 2.399 63 HD1 PHE 7 HD1 PHE 7 -1.325 3.143 3.595 64 HD2 PHE 7 HD2 PHE 7 2.453 5.076 2.934 65 HE1 PHE 7 HE1 PHE 7 -2.140 5.149 4.803 66 HE2 PHE 7 HE2 PHE 7 1.639 7.083 4.143 67 HZ PHE 7 HZ PHE 7 -0.660 7.119 5.077 68 H PHE 8 H PHE 8 1.809 2.719 -1.134 69 HA PHE 8 HA PHE 8 2.974 5.264 -1.148 70 HB2 PHE 8 1HB PHE 8 3.725 3.443 -2.600 71 HB3 PHE 8 2HB PHE 8 2.186 3.494 -3.466 72 HD1 PHE 8 HD1 PHE 8 1.541 5.522 -4.743 73 HD2 PHE 8 HD2 PHE 8 5.449 5.039 -3.045 74 HE1 PHE 8 HE1 PHE 8 2.406 7.324 -6.226 75 HE2 PHE 8 HE2 PHE 8 6.320 6.838 -4.520 76 HZ PHE 8 HZ PHE 8 4.795 7.981 -6.109 77 H GLY 9 H GLY 9 -0.007 4.103 -2.697 78 HA2 GLY 9 1HA GLY 9 -1.301 6.619 -2.373 79 HA3 GLY 9 2HA GLY 9 -0.757 6.396 -4.032 80 H LEU 10 H LEU 10 -2.602 4.796 -1.462 81 HA LEU 10 HA LEU 10 -3.858 2.860 -3.085 82 HB2 LEU 10 1HB LEU 10 -5.673 3.053 -1.168 83 HB3 LEU 10 2HB LEU 10 -4.088 2.372 -0.825 84 HG LEU 10 HG LEU 10 -4.351 5.346 -0.556 85 HD11 LEU 10 1HD1 LEU 10 -6.379 4.768 0.562 86 HD12 LEU 10 2HD1 LEU 10 -5.174 4.990 1.832 87 HD13 LEU 10 3HD1 LEU 10 -5.639 3.363 1.331 88 HD21 LEU 10 3HD2 LEU 10 -3.110 3.446 1.433 89 HD22 LEU 10 1HD2 LEU 10 -2.640 5.095 1.025 90 HD23 LEU 10 2HD2 LEU 10 -2.286 3.775 -0.087 91 H MET 11 H MET 11 -4.796 6.150 -2.164 92 HA MET 11 HA MET 11 -7.353 6.112 -3.391 93 HB2 MET 11 1HB MET 11 -5.496 8.398 -2.702 94 HB3 MET 11 2HB MET 11 -7.151 8.610 -3.276 95 HG2 MET 11 1HG MET 11 -7.982 7.283 -1.366 96 HG3 MET 11 2HG MET 11 -6.328 7.083 -0.788 97 HE1 MET 11 3HE MET 11 -6.616 8.037 1.490 98 HE2 MET 11 1HE MET 11 -8.348 8.105 1.176 99 HE3 MET 11 2HE MET 11 -7.520 9.497 1.884 Start of MODEL 14 1 H1 ARG 1 1H ARG 1 -3.086 -9.191 3.268 2 H2 ARG 1 2H ARG 1 -3.572 -9.683 4.820 3 H3 ARG 1 3H ARG 1 -2.334 -10.518 4.009 4 HA ARG 1 HA ARG 1 -2.253 -7.928 5.379 5 HB2 ARG 1 1HB ARG 1 -0.297 -10.226 5.066 6 HB3 ARG 1 2HB ARG 1 -0.075 -8.822 6.112 7 HG2 ARG 1 1HG ARG 1 -2.292 -9.469 7.213 8 HG3 ARG 1 2HG ARG 1 -2.154 -11.004 6.352 9 HD2 ARG 1 1HD ARG 1 -0.311 -9.870 8.455 10 HD3 ARG 1 2HD ARG 1 -1.163 -11.413 8.466 11 HE ARG 1 HE ARG 1 0.480 -11.562 6.271 12 HH11 ARG 1 1HH1 ARG 1 0.873 -10.867 9.638 13 HH12 ARG 1 2HH1 ARG 1 2.475 -11.524 9.727 14 HH21 ARG 1 1HH2 ARG 1 2.578 -12.422 6.380 15 HH22 ARG 1 2HH2 ARG 1 3.439 -12.403 7.881 16 HA PRO 2 HA PRO 2 -0.657 -6.922 1.108 17 HB2 PRO 2 1HB PRO 2 -1.775 -4.264 1.881 18 HB3 PRO 2 2HB PRO 2 -2.008 -5.190 0.385 19 HG2 PRO 2 1HG PRO 2 -3.952 -4.967 2.208 20 HG3 PRO 2 2HG PRO 2 -3.713 -6.461 1.282 21 HD2 PRO 2 1HD PRO 2 -2.946 -5.864 4.127 22 HD3 PRO 2 2HD PRO 2 -3.589 -7.367 3.426 23 H LYS 3 H LYS 3 1.284 -5.899 0.654 24 HA LYS 3 HA LYS 3 2.940 -5.193 2.863 25 HB2 LYS 3 1HB LYS 3 3.275 -5.196 -0.129 26 HB3 LYS 3 2HB LYS 3 4.508 -4.469 0.898 27 HG2 LYS 3 1HG LYS 3 5.079 -6.804 0.464 28 HG3 LYS 3 2HG LYS 3 4.665 -6.611 2.166 29 HD2 LYS 3 1HD LYS 3 2.520 -7.589 1.870 30 HD3 LYS 3 2HD LYS 3 2.602 -7.432 0.116 31 HE2 LYS 3 1HE LYS 3 4.523 -9.047 0.118 32 HE3 LYS 3 2HE LYS 3 4.266 -9.283 1.846 33 HZ1 LYS 3 3HZ LYS 3 3.068 -10.983 0.828 34 HZ2 LYS 3 1HZ LYS 3 2.460 -9.967 -0.391 35 HZ3 LYS 3 2HZ LYS 3 1.886 -9.821 1.198 36 HA PRO 4 HA PRO 4 2.022 -0.890 3.229 37 HB2 PRO 4 1HB PRO 4 4.426 0.137 4.072 38 HB3 PRO 4 2HB PRO 4 3.371 -0.858 5.097 39 HG2 PRO 4 1HG PRO 4 5.786 -1.666 3.530 40 HG3 PRO 4 2HG PRO 4 5.319 -2.105 5.185 41 HD2 PRO 4 1HD PRO 4 4.916 -3.786 3.090 42 HD3 PRO 4 2HD PRO 4 3.802 -3.725 4.472 43 H GLN 5 H GLN 5 4.458 -1.828 0.943 44 HA GLN 5 HA GLN 5 5.206 0.729 0.019 45 HB2 GLN 5 1HB GLN 5 5.431 -0.870 -2.253 46 HB3 GLN 5 2HB GLN 5 6.674 -0.643 -1.030 47 HG2 GLN 5 1HG GLN 5 6.384 -2.997 -1.359 48 HG3 GLN 5 2HG GLN 5 5.715 -2.610 0.214 49 HE21 GLN 5 2HE2 GLN 5 3.233 -2.351 0.266 50 HE22 GLN 5 1HE2 GLN 5 2.324 -3.259 -0.849 51 H GLN 6 H GLN 6 2.490 -1.341 -0.901 52 HA GLN 6 HA GLN 6 1.641 0.260 -3.090 53 HB2 GLN 6 1HB GLN 6 -0.307 -1.102 -3.121 54 HB3 GLN 6 2HB GLN 6 1.003 -2.164 -2.611 55 HG2 GLN 6 1HG GLN 6 0.298 -1.483 -0.192 56 HG3 GLN 6 2HG GLN 6 -1.203 -0.957 -0.947 57 HE21 GLN 6 2HE2 GLN 6 0.746 -3.754 -0.115 58 HE22 GLN 6 1HE2 GLN 6 -0.424 -4.925 -0.513 59 H PHE 7 H PHE 7 1.128 0.304 0.356 60 HA PHE 7 HA PHE 7 -1.118 1.985 0.423 61 HB2 PHE 7 1HB PHE 7 -0.402 0.712 2.386 62 HB3 PHE 7 2HB PHE 7 1.080 1.665 2.473 63 HD1 PHE 7 HD1 PHE 7 -2.645 1.939 2.563 64 HD2 PHE 7 HD2 PHE 7 1.114 3.753 3.590 65 HE1 PHE 7 HE1 PHE 7 -3.839 3.674 3.877 66 HE2 PHE 7 HE2 PHE 7 -0.082 5.486 4.903 67 HZ PHE 7 HZ PHE 7 -2.557 5.445 5.045 68 H PHE 8 H PHE 8 1.737 2.641 -0.928 69 HA PHE 8 HA PHE 8 2.492 5.163 0.037 70 HB2 PHE 8 1HB PHE 8 3.932 3.966 -1.481 71 HB3 PHE 8 2HB PHE 8 2.682 3.947 -2.724 72 HD1 PHE 8 HD1 PHE 8 1.957 6.065 -3.795 73 HD2 PHE 8 HD2 PHE 8 5.317 5.895 -1.134 74 HE1 PHE 8 HE1 PHE 8 2.741 8.263 -4.651 75 HE2 PHE 8 HE2 PHE 8 6.105 8.093 -1.981 76 HZ PHE 8 HZ PHE 8 4.817 9.276 -3.741 77 H GLY 9 H GLY 9 0.199 4.263 -2.522 78 HA2 GLY 9 1HA GLY 9 -1.388 6.598 -1.986 79 HA3 GLY 9 2HA GLY 9 -0.519 6.700 -3.515 80 H LEU 10 H LEU 10 -1.930 3.835 -1.972 81 HA LEU 10 HA LEU 10 -3.078 2.841 -4.348 82 HB2 LEU 10 1HB LEU 10 -2.585 1.424 -2.399 83 HB3 LEU 10 2HB LEU 10 -3.793 2.285 -1.455 84 HG LEU 10 HG LEU 10 -5.529 1.535 -3.149 85 HD11 LEU 10 1HD1 LEU 10 -3.119 0.031 -4.175 86 HD12 LEU 10 2HD1 LEU 10 -4.285 0.994 -5.084 87 HD13 LEU 10 3HD1 LEU 10 -4.756 -0.573 -4.432 88 HD21 LEU 10 3HD2 LEU 10 -5.393 0.388 -1.053 89 HD22 LEU 10 1HD2 LEU 10 -3.947 -0.490 -1.557 90 HD23 LEU 10 2HD2 LEU 10 -5.503 -0.853 -2.305 91 H MET 11 H MET 11 -4.499 4.592 -1.605 92 HA MET 11 HA MET 11 -7.128 4.672 -2.714 93 HB2 MET 11 1HB MET 11 -7.546 6.335 -0.903 94 HB3 MET 11 2HB MET 11 -6.818 4.834 -0.323 95 HG2 MET 11 1HG MET 11 -4.609 5.876 -0.293 96 HG3 MET 11 2HG MET 11 -5.272 7.363 -0.968 97 HE1 MET 11 3HE MET 11 -4.409 8.941 1.085 98 HE2 MET 11 1HE MET 11 -3.529 7.432 1.320 99 HE3 MET 11 2HE MET 11 -4.304 8.232 2.694 Start of MODEL 15 1 H1 ARG 1 1H ARG 1 -2.583 -10.275 5.179 2 H2 ARG 1 2H ARG 1 -1.881 -10.303 3.632 3 H3 ARG 1 3H ARG 1 -3.098 -9.175 3.995 4 HA ARG 1 HA ARG 1 -1.707 -7.955 5.428 5 HB2 ARG 1 1HB ARG 1 0.357 -10.137 5.028 6 HB3 ARG 1 2HB ARG 1 0.493 -8.733 6.086 7 HG2 ARG 1 1HG ARG 1 -1.634 -9.612 7.243 8 HG3 ARG 1 2HG ARG 1 -1.334 -11.121 6.380 9 HD2 ARG 1 1HD ARG 1 0.537 -9.740 8.321 10 HD3 ARG 1 2HD ARG 1 -0.305 -11.267 8.575 11 HE ARG 1 HE ARG 1 1.121 -11.806 6.356 12 HH11 ARG 1 1HH2 ARG 1 1.943 -10.264 9.344 13 HH12 ARG 1 2HH2 ARG 1 3.594 -10.788 9.320 14 HH21 ARG 1 1HH1 ARG 1 3.285 -12.497 6.320 15 HH22 ARG 1 2HH1 ARG 1 4.353 -12.052 7.610 16 HA PRO 2 HA PRO 2 -0.557 -7.105 0.991 17 HB2 PRO 2 1HB PRO 2 -1.538 -4.405 1.795 18 HB3 PRO 2 2HB PRO 2 -1.954 -5.375 0.368 19 HG2 PRO 2 1HG PRO 2 -3.677 -5.062 2.380 20 HG3 PRO 2 2HG PRO 2 -3.554 -6.598 1.500 21 HD2 PRO 2 1HD PRO 2 -2.452 -5.883 4.206 22 HD3 PRO 2 2HD PRO 2 -3.206 -7.401 3.664 23 H LYS 3 H LYS 3 1.303 -6.124 0.262 24 HA LYS 3 HA LYS 3 3.368 -5.579 2.048 25 HB2 LYS 3 1HB LYS 3 2.922 -4.979 -0.868 26 HB3 LYS 3 2HB LYS 3 4.369 -4.392 -0.064 27 HG2 LYS 3 1HG LYS 3 4.809 -6.571 -1.102 28 HG3 LYS 3 2HG LYS 3 4.902 -6.703 0.654 29 HD2 LYS 3 1HD LYS 3 2.764 -7.736 0.798 30 HD3 LYS 3 2HD LYS 3 2.352 -7.291 -0.858 31 HE2 LYS 3 1HE LYS 3 4.642 -9.142 -0.156 32 HE3 LYS 3 2HE LYS 3 3.023 -9.714 -0.553 33 HZ1 LYS 3 3HZ LYS 3 3.880 -9.715 -2.622 34 HZ2 LYS 3 1HZ LYS 3 5.054 -8.542 -2.273 35 HZ3 LYS 3 2HZ LYS 3 3.452 -8.071 -2.583 36 HA PRO 4 HA PRO 4 2.676 -1.486 3.600 37 HB2 PRO 4 1HB PRO 4 5.247 -0.382 3.339 38 HB3 PRO 4 2HB PRO 4 4.704 -1.415 4.683 39 HG2 PRO 4 1HG PRO 4 6.254 -2.135 2.235 40 HG3 PRO 4 2HG PRO 4 6.449 -2.708 3.904 41 HD2 PRO 4 1HD PRO 4 5.265 -4.242 2.053 42 HD3 PRO 4 2HD PRO 4 4.677 -4.225 3.730 43 H GLN 5 H GLN 5 4.429 -1.654 0.571 44 HA GLN 5 HA GLN 5 4.308 1.033 -0.127 45 HB2 GLN 5 1HB GLN 5 4.399 -0.035 -2.559 46 HB3 GLN 5 2HB GLN 5 5.776 -0.095 -1.459 47 HG2 GLN 5 1HG GLN 5 5.366 -2.284 -2.497 48 HG3 GLN 5 2HG GLN 5 5.157 -2.351 -0.758 49 HE21 GLN 5 2HE2 GLN 5 2.711 -2.081 -0.029 50 HE22 GLN 5 1HE2 GLN 5 1.561 -2.823 -1.042 51 H GLN 6 H GLN 6 1.759 -1.070 0.234 52 HA GLN 6 HA GLN 6 0.017 -0.170 -1.829 53 HB2 GLN 6 1HB GLN 6 -1.770 -1.044 -0.354 54 HB3 GLN 6 2HB GLN 6 -0.442 -2.196 -0.503 55 HG2 GLN 6 1HG GLN 6 -0.829 -2.173 1.814 56 HG3 GLN 6 2HG GLN 6 0.500 -1.032 1.638 57 HE21 GLN 6 2HE2 GLN 6 0.182 0.754 2.902 58 HE22 GLN 6 1HE2 GLN 6 -1.324 1.492 3.199 59 H PHE 7 H PHE 7 1.243 1.047 1.115 60 HA PHE 7 HA PHE 7 -0.715 2.941 1.786 61 HB2 PHE 7 1HB PHE 7 1.108 2.292 3.307 62 HB3 PHE 7 2HB PHE 7 2.267 3.077 2.235 63 HD1 PHE 7 HD1 PHE 7 -0.768 3.709 4.314 64 HD2 PHE 7 HD2 PHE 7 2.662 5.412 2.369 65 HE1 PHE 7 HE1 PHE 7 -1.224 5.883 5.415 66 HE2 PHE 7 HE2 PHE 7 2.207 7.586 3.472 67 HZ PHE 7 HZ PHE 7 0.264 7.821 4.995 68 H PHE 8 H PHE 8 2.160 3.188 -0.241 69 HA PHE 8 HA PHE 8 1.809 5.933 -0.857 70 HB2 PHE 8 1HB PHE 8 3.883 4.303 -1.173 71 HB3 PHE 8 2HB PHE 8 3.184 4.075 -2.773 72 HD1 PHE 8 HD2 PHE 8 3.878 6.872 -0.375 73 HD2 PHE 8 HD1 PHE 8 3.929 5.529 -4.455 74 HE1 PHE 8 HE2 PHE 8 4.857 9.043 -1.080 75 HE2 PHE 8 HE1 PHE 8 4.908 7.699 -5.160 76 HZ PHE 8 HZ PHE 8 5.370 9.455 -3.471 77 H GLY 9 H GLY 9 0.420 3.024 -2.098 78 HA2 GLY 9 1HA GLY 9 -0.760 4.482 -4.376 79 HA3 GLY 9 2HA GLY 9 -0.706 2.732 -4.190 80 H LEU 10 H LEU 10 -1.690 5.123 -1.772 81 HA LEU 10 HA LEU 10 -3.993 3.692 -1.002 82 HB2 LEU 10 1HB LEU 10 -4.585 5.706 0.276 83 HB3 LEU 10 2HB LEU 10 -2.887 5.288 0.478 84 HG LEU 10 HG LEU 10 -2.732 6.968 -1.701 85 HD11 LEU 10 1HD1 LEU 10 -4.205 8.805 -1.515 86 HD12 LEU 10 2HD1 LEU 10 -4.745 8.329 0.093 87 HD13 LEU 10 3HD1 LEU 10 -5.260 7.409 -1.315 88 HD21 LEU 10 3HD2 LEU 10 -1.354 7.092 0.348 89 HD22 LEU 10 1HD2 LEU 10 -2.709 7.817 1.215 90 HD23 LEU 10 2HD2 LEU 10 -1.947 8.689 -0.117 91 H MET 11 H MET 11 -3.538 6.417 -3.214 92 HA MET 11 HA MET 11 -6.263 6.946 -3.710 93 HB2 MET 11 1HB MET 11 -5.410 7.970 -5.847 94 HB3 MET 11 2HB MET 11 -4.615 8.558 -4.388 95 HG2 MET 11 1HG MET 11 -2.778 6.915 -4.766 96 HG3 MET 11 2HG MET 11 -3.552 6.433 -6.275 97 HE1 MET 11 3HE MET 11 -4.590 9.307 -7.587 98 HE2 MET 11 1HE MET 11 -4.016 7.731 -8.148 99 HE3 MET 11 2HE MET 11 -3.211 9.204 -8.677 Start of MODEL 16 1 H1 ARG 1 1H ARG 1 -0.828 -10.797 1.421 2 H2 ARG 1 2H ARG 1 -1.731 -9.429 1.872 3 H3 ARG 1 3H ARG 1 -1.276 -10.574 3.042 4 HA ARG 1 HA ARG 1 0.752 -9.719 3.309 5 HB2 ARG 1 1HB ARG 1 0.717 -9.223 0.315 6 HB3 ARG 1 2HB ARG 1 2.102 -8.918 1.364 7 HG2 ARG 1 1HG ARG 1 1.885 -11.372 2.097 8 HG3 ARG 1 2HG ARG 1 0.806 -11.570 0.714 9 HD2 ARG 1 1HD ARG 1 2.979 -12.165 -0.074 10 HD3 ARG 1 2HD ARG 1 2.658 -10.555 -0.712 11 HE ARG 1 HE ARG 1 4.015 -10.452 1.815 12 HH11 ARG 1 1HH1 ARG 1 4.391 -10.992 -1.584 13 HH12 ARG 1 2HH1 ARG 1 6.048 -10.490 -1.619 14 HH21 ARG 1 1HH2 ARG 1 6.187 -9.792 1.773 15 HH22 ARG 1 2HH2 ARG 1 7.064 -9.809 0.280 16 HA PRO 2 HA PRO 2 -1.610 -5.705 3.332 17 HB2 PRO 2 1HB PRO 2 -0.997 -5.818 6.234 18 HB3 PRO 2 2HB PRO 2 -2.561 -5.607 5.425 19 HG2 PRO 2 1HG PRO 2 -1.904 -7.888 6.693 20 HG3 PRO 2 2HG PRO 2 -2.925 -7.873 5.243 21 HD2 PRO 2 1HD PRO 2 -0.009 -8.569 5.485 22 HD3 PRO 2 2HD PRO 2 -1.274 -9.337 4.495 23 H LYS 3 H LYS 3 1.377 -6.446 3.027 24 HA LYS 3 HA LYS 3 2.971 -4.740 4.546 25 HB2 LYS 3 1HB LYS 3 3.206 -6.190 1.983 26 HB3 LYS 3 2HB LYS 3 4.289 -4.810 2.133 27 HG2 LYS 3 1HG LYS 3 5.405 -5.719 3.991 28 HG3 LYS 3 2HG LYS 3 4.060 -6.780 4.411 29 HD2 LYS 3 1HD LYS 3 5.869 -8.091 3.460 30 HD3 LYS 3 2HD LYS 3 4.491 -8.094 2.362 31 HE2 LYS 3 1HE LYS 3 6.754 -6.110 2.091 32 HE3 LYS 3 2HE LYS 3 6.790 -7.681 1.295 33 HZ1 LYS 3 3HZ LYS 3 5.235 -5.337 0.673 34 HZ2 LYS 3 1HZ LYS 3 4.331 -6.776 0.681 35 HZ3 LYS 3 2HZ LYS 3 5.690 -6.637 -0.324 36 HA PRO 4 HA PRO 4 2.027 -0.689 3.120 37 HB2 PRO 4 1HB PRO 4 4.439 0.571 3.205 38 HB3 PRO 4 2HB PRO 4 3.591 0.039 4.669 39 HG2 PRO 4 1HG PRO 4 5.778 -1.342 3.160 40 HG3 PRO 4 2HG PRO 4 5.648 -1.036 4.906 41 HD2 PRO 4 1HD PRO 4 4.986 -3.430 3.859 42 HD3 PRO 4 2HD PRO 4 4.074 -2.742 5.220 43 H GLN 5 H GLN 5 2.375 -2.525 0.908 44 HA GLN 5 HA GLN 5 4.165 -1.413 -1.012 45 HB2 GLN 5 1HB GLN 5 1.705 -3.064 -1.546 46 HB3 GLN 5 2HB GLN 5 3.103 -2.865 -2.590 47 HG2 GLN 5 1HG GLN 5 4.029 -4.685 -1.601 48 HG3 GLN 5 2HG GLN 5 4.142 -3.766 -0.102 49 HE21 GLN 5 2HE2 GLN 5 1.259 -3.541 0.346 50 HE22 GLN 5 1HE2 GLN 5 0.709 -5.094 0.768 51 H GLN 6 H GLN 6 0.748 -1.708 -1.719 52 HA GLN 6 HA GLN 6 0.708 0.671 -3.263 53 HB2 GLN 6 1HB GLN 6 -1.636 0.104 -3.609 54 HB3 GLN 6 2HB GLN 6 -0.633 -1.344 -3.737 55 HG2 GLN 6 1HG GLN 6 -2.432 -2.038 -2.381 56 HG3 GLN 6 2HG GLN 6 -1.148 -1.693 -1.228 57 HE21 GLN 6 2HE2 GLN 6 -2.160 -0.794 0.569 58 HE22 GLN 6 1HE2 GLN 6 -3.303 0.465 0.509 59 H PHE 7 H PHE 7 0.942 0.494 -0.061 60 HA PHE 7 HA PHE 7 -1.184 2.012 0.968 61 HB2 PHE 7 1HB PHE 7 0.448 0.807 2.368 62 HB3 PHE 7 2HB PHE 7 1.689 1.974 1.906 63 HD1 PHE 7 HD1 PHE 7 -1.505 1.511 3.724 64 HD2 PHE 7 HD2 PHE 7 1.718 4.207 2.824 65 HE1 PHE 7 HE1 PHE 7 -2.286 3.042 5.512 66 HE2 PHE 7 HE2 PHE 7 0.936 5.737 4.612 67 HZ PHE 7 HZ PHE 7 -1.065 5.155 5.957 68 H PHE 8 H PHE 8 1.963 3.006 -0.339 69 HA PHE 8 HA PHE 8 1.720 5.771 0.120 70 HB2 PHE 8 1HB PHE 8 3.137 4.275 -2.083 71 HB3 PHE 8 2HB PHE 8 3.375 5.984 -1.719 72 HD1 PHE 8 HD1 PHE 8 3.968 6.549 0.788 73 HD2 PHE 8 HD2 PHE 8 4.500 2.686 -1.017 74 HE1 PHE 8 HE1 PHE 8 5.609 5.949 2.549 75 HE2 PHE 8 HE2 PHE 8 6.138 2.088 0.744 76 HZ PHE 8 HZ PHE 8 6.694 3.719 2.526 77 H GLY 9 H GLY 9 0.903 3.803 -2.694 78 HA2 GLY 9 1HA GLY 9 -0.484 6.091 -3.907 79 HA3 GLY 9 2HA GLY 9 -0.075 4.574 -4.709 80 H LEU 10 H LEU 10 -1.665 5.149 -1.601 81 HA LEU 10 HA LEU 10 -3.561 3.115 -1.924 82 HB2 LEU 10 1HB LEU 10 -2.971 4.078 0.264 83 HB3 LEU 10 2HB LEU 10 -3.686 5.614 -0.214 84 HG LEU 10 HG LEU 10 -5.900 4.431 -0.475 85 HD11 LEU 10 1HD1 LEU 10 -5.347 2.152 -0.791 86 HD12 LEU 10 2HD1 LEU 10 -5.967 2.204 0.856 87 HD13 LEU 10 3HD1 LEU 10 -4.228 2.141 0.571 88 HD21 LEU 10 3HD2 LEU 10 -4.625 4.165 2.259 89 HD22 LEU 10 1HD2 LEU 10 -6.340 4.372 1.913 90 HD23 LEU 10 2HD2 LEU 10 -5.209 5.683 1.575 91 H MET 11 H MET 11 -3.807 6.619 -2.350 92 HA MET 11 HA MET 11 -6.529 6.591 -3.181 93 HB2 MET 11 1HB MET 11 -5.208 8.543 -2.199 94 HB3 MET 11 2HB MET 11 -4.506 8.739 -3.807 95 HG2 MET 11 1HG MET 11 -6.783 8.933 -4.761 96 HG3 MET 11 2HG MET 11 -7.459 8.782 -3.140 97 HE1 MET 11 3HE MET 11 -4.721 10.688 -5.165 98 HE2 MET 11 1HE MET 11 -5.375 12.322 -5.102 99 HE3 MET 11 2HE MET 11 -6.311 11.019 -5.847 Start of MODEL 17 1 H1 ARG 1 1H ARG 1 -1.617 -8.326 6.917 2 H2 ARG 1 2H ARG 1 -0.446 -7.403 6.102 3 H3 ARG 1 3H ARG 1 0.030 -8.578 7.233 4 HA ARG 1 HA ARG 1 0.107 -10.121 5.689 5 HB2 ARG 1 1HB ARG 1 -2.754 -9.338 5.668 6 HB3 ARG 1 2HB ARG 1 -2.226 -10.157 4.199 7 HG2 ARG 1 1HG ARG 1 -1.518 -11.291 6.905 8 HG3 ARG 1 2HG ARG 1 -3.110 -11.586 6.210 9 HD2 ARG 1 1HD ARG 1 -0.555 -12.126 4.686 10 HD3 ARG 1 2HD ARG 1 -1.324 -13.343 5.702 11 HE ARG 1 HE ARG 1 -2.254 -12.406 3.125 12 HH11 ARG 1 1HH1 ARG 1 -3.064 -13.866 6.156 13 HH12 ARG 1 2HH1 ARG 1 -4.480 -14.659 5.552 14 HH21 ARG 1 1HH2 ARG 1 -4.111 -13.442 2.327 15 HH22 ARG 1 2HH2 ARG 1 -5.074 -14.418 3.386 16 HA PRO 2 HA PRO 2 -0.372 -7.788 1.506 17 HB2 PRO 2 1HB PRO 2 -1.404 -5.226 1.581 18 HB3 PRO 2 2HB PRO 2 -2.392 -6.675 1.303 19 HG2 PRO 2 1HG PRO 2 -1.937 -5.165 3.847 20 HG3 PRO 2 2HG PRO 2 -3.452 -5.797 3.170 21 HD2 PRO 2 1HD PRO 2 -2.170 -7.116 5.129 22 HD3 PRO 2 2HD PRO 2 -2.981 -7.995 3.812 23 H LYS 3 H LYS 3 1.354 -6.670 0.620 24 HA LYS 3 HA LYS 3 3.390 -5.776 2.364 25 HB2 LYS 3 1HB LYS 3 3.063 -5.487 -0.625 26 HB3 LYS 3 2HB LYS 3 4.535 -5.082 0.250 27 HG2 LYS 3 1HG LYS 3 4.262 -7.558 1.201 28 HG3 LYS 3 2HG LYS 3 3.303 -7.777 -0.261 29 HD2 LYS 3 1HD LYS 3 5.309 -6.720 -1.502 30 HD3 LYS 3 2HD LYS 3 6.212 -7.022 -0.019 31 HE2 LYS 3 1HE LYS 3 6.575 -8.948 -1.379 32 HE3 LYS 3 2HE LYS 3 5.380 -9.441 -0.178 33 HZ1 LYS 3 3HZ LYS 3 4.109 -8.276 -2.423 34 HZ2 LYS 3 1HZ LYS 3 3.916 -9.834 -1.774 35 HZ3 LYS 3 2HZ LYS 3 5.126 -9.539 -2.926 36 HA PRO 4 HA PRO 4 2.200 -1.572 3.028 37 HB2 PRO 4 1HB PRO 4 4.640 -0.364 3.419 38 HB3 PRO 4 2HB PRO 4 3.869 -1.431 4.610 39 HG2 PRO 4 1HG PRO 4 6.007 -2.057 2.618 40 HG3 PRO 4 2HG PRO 4 5.878 -2.539 4.320 41 HD2 PRO 4 1HD PRO 4 5.227 -4.230 2.296 42 HD3 PRO 4 2HD PRO 4 4.384 -4.266 3.857 43 H GLN 5 H GLN 5 4.256 -2.278 0.305 44 HA GLN 5 HA GLN 5 4.634 0.313 -0.690 45 HB2 GLN 5 1HB GLN 5 4.420 -1.087 -3.031 46 HB3 GLN 5 2HB GLN 5 5.871 -1.053 -2.038 47 HG2 GLN 5 1HG GLN 5 5.358 -3.347 -2.587 48 HG3 GLN 5 2HG GLN 5 5.072 -3.116 -0.872 49 HE21 GLN 5 2HE2 GLN 5 2.723 -2.840 -0.204 50 HE22 GLN 5 1HE2 GLN 5 1.518 -3.540 -1.185 51 H GLN 6 H GLN 6 1.814 -1.711 -0.691 52 HA GLN 6 HA GLN 6 0.308 -0.238 -2.625 53 HB2 GLN 6 1HB GLN 6 -0.447 -2.162 -0.420 54 HB3 GLN 6 2HB GLN 6 -1.642 -1.407 -1.473 55 HG2 GLN 6 1HG GLN 6 -0.851 -2.509 -3.390 56 HG3 GLN 6 2HG GLN 6 0.720 -2.849 -2.671 57 HE21 GLN 6 2HE2 GLN 6 -0.173 -3.931 -0.163 58 HE22 GLN 6 1HE2 GLN 6 -0.965 -5.402 -0.477 59 H PHE 7 H PHE 7 0.917 -0.081 0.799 60 HA PHE 7 HA PHE 7 -1.134 1.780 1.421 61 HB2 PHE 7 1HB PHE 7 -0.107 0.291 3.115 62 HB3 PHE 7 2HB PHE 7 1.403 1.189 2.951 63 HD1 PHE 7 HD1 PHE 7 -2.240 1.683 3.669 64 HD2 PHE 7 HD2 PHE 7 1.770 3.105 4.272 65 HE1 PHE 7 HE1 PHE 7 -3.079 3.370 5.282 66 HE2 PHE 7 HE2 PHE 7 0.929 4.792 5.885 67 HZ PHE 7 HZ PHE 7 -1.495 4.923 6.388 68 H PHE 8 H PHE 8 1.024 2.296 -0.715 69 HA PHE 8 HA PHE 8 2.555 4.516 0.052 70 HB2 PHE 8 1HB PHE 8 2.961 3.328 -2.040 71 HB3 PHE 8 2HB PHE 8 1.374 3.812 -2.643 72 HD1 PHE 8 HD1 PHE 8 4.728 5.031 -1.660 73 HD2 PHE 8 HD2 PHE 8 0.960 6.019 -3.456 74 HE1 PHE 8 HE1 PHE 8 5.687 7.171 -2.480 75 HE2 PHE 8 HE2 PHE 8 1.913 8.162 -4.283 76 HZ PHE 8 HZ PHE 8 4.277 8.736 -3.792 77 H GLY 9 H GLY 9 -0.702 4.273 -1.296 78 HA2 GLY 9 1HA GLY 9 -2.356 5.847 -0.319 79 HA3 GLY 9 2HA GLY 9 -1.157 7.115 -0.547 80 H LEU 10 H LEU 10 -2.315 4.477 -2.655 81 HA LEU 10 HA LEU 10 -2.209 6.009 -5.010 82 HB2 LEU 10 1HB LEU 10 -3.503 4.219 -6.049 83 HB3 LEU 10 2HB LEU 10 -2.229 3.555 -5.035 84 HG LEU 10 HG LEU 10 -5.095 3.913 -4.113 85 HD11 LEU 10 1HD1 LEU 10 -5.005 2.333 -5.983 86 HD12 LEU 10 2HD1 LEU 10 -5.311 1.473 -4.474 87 HD13 LEU 10 3HD1 LEU 10 -3.701 1.449 -5.191 88 HD21 LEU 10 3HD2 LEU 10 -2.603 2.720 -2.912 89 HD22 LEU 10 1HD2 LEU 10 -4.161 2.005 -2.510 90 HD23 LEU 10 2HD2 LEU 10 -3.855 3.699 -2.147 91 H MET 11 H MET 11 -4.566 5.799 -6.335 92 HA MET 11 HA MET 11 -5.975 8.082 -5.529 93 HB2 MET 11 1HB MET 11 -6.784 5.791 -7.330 94 HB3 MET 11 2HB MET 11 -7.743 7.257 -7.129 95 HG2 MET 11 1HG MET 11 -5.856 8.625 -7.903 96 HG3 MET 11 2HG MET 11 -4.854 7.182 -8.048 97 HE1 MET 11 3HE MET 11 -7.935 8.990 -8.889 98 HE2 MET 11 1HE MET 11 -8.827 7.508 -9.221 99 HE3 MET 11 2HE MET 11 -8.367 8.584 -10.547 Start of MODEL 18 1 H1 ARG 1 1H ARG 1 -4.040 -8.060 2.858 2 H2 ARG 1 2H ARG 1 -4.592 -7.304 4.276 3 H3 ARG 1 3H ARG 1 -4.136 -8.940 4.306 4 HA ARG 1 HA ARG 1 -2.536 -7.003 5.112 5 HB2 ARG 1 1HB ARG 1 -1.863 -9.574 3.666 6 HB3 ARG 1 2HB ARG 1 -0.646 -8.608 4.497 7 HG2 ARG 1 1HG ARG 1 -3.149 -9.380 5.989 8 HG3 ARG 1 2HG ARG 1 -1.888 -10.588 5.766 9 HD2 ARG 1 1HD ARG 1 -1.376 -7.837 6.931 10 HD3 ARG 1 2HD ARG 1 -1.690 -9.268 7.906 11 HE ARG 1 HE ARG 1 0.774 -8.610 6.604 12 HH11 ARG 1 1HH1 ARG 1 -1.325 -11.200 7.530 13 HH12 ARG 1 2HH1 ARG 1 -0.056 -12.372 7.646 14 HH21 ARG 1 1HH2 ARG 1 2.445 -10.141 6.755 15 HH22 ARG 1 2HH2 ARG 1 2.079 -11.773 7.207 16 HA PRO 2 HA PRO 2 -2.073 -5.041 0.915 17 HB2 PRO 2 1HB PRO 2 -1.676 -2.643 2.650 18 HB3 PRO 2 2HB PRO 2 -2.737 -2.853 1.242 19 HG2 PRO 2 1HG PRO 2 -3.717 -2.747 3.728 20 HG3 PRO 2 2HG PRO 2 -4.430 -3.801 2.492 21 HD2 PRO 2 1HD PRO 2 -2.624 -4.535 4.777 22 HD3 PRO 2 2HD PRO 2 -4.015 -5.421 4.112 23 H LYS 3 H LYS 3 -0.143 -4.497 -0.101 24 HA LYS 3 HA LYS 3 2.264 -5.260 1.171 25 HB2 LYS 3 1HB LYS 3 1.863 -3.712 -1.397 26 HB3 LYS 3 2HB LYS 3 3.362 -4.491 -0.889 27 HG2 LYS 3 1HG LYS 3 1.787 -6.633 -0.664 28 HG3 LYS 3 2HG LYS 3 0.786 -5.744 -1.810 29 HD2 LYS 3 1HD LYS 3 3.722 -6.388 -2.200 30 HD3 LYS 3 2HD LYS 3 2.386 -7.271 -2.941 31 HE2 LYS 3 1HE LYS 3 3.064 -5.718 -4.603 32 HE3 LYS 3 2HE LYS 3 1.629 -4.990 -3.879 33 HZ1 LYS 3 3HZ LYS 3 2.823 -3.354 -2.937 34 HZ2 LYS 3 1HZ LYS 3 3.941 -3.711 -4.164 35 HZ3 LYS 3 2HZ LYS 3 4.160 -4.350 -2.608 36 HA PRO 4 HA PRO 4 3.382 -1.461 3.174 37 HB2 PRO 4 1HB PRO 4 6.128 -1.668 3.183 38 HB3 PRO 4 2HB PRO 4 5.072 -2.597 4.264 39 HG2 PRO 4 1HG PRO 4 6.361 -3.438 1.703 40 HG3 PRO 4 2HG PRO 4 6.193 -4.333 3.226 41 HD2 PRO 4 1HD PRO 4 4.560 -4.791 1.101 42 HD3 PRO 4 2HD PRO 4 3.989 -4.947 2.779 43 H GLN 5 H GLN 5 4.664 -2.246 0.030 44 HA GLN 5 HA GLN 5 5.933 0.255 -0.505 45 HB2 GLN 5 1HB GLN 5 4.860 -1.632 -2.591 46 HB3 GLN 5 2HB GLN 5 6.275 -0.578 -2.683 47 HG2 GLN 5 1HG GLN 5 5.946 -3.030 -0.932 48 HG3 GLN 5 2HG GLN 5 7.040 -2.848 -2.299 49 HE21 GLN 5 2HE2 GLN 5 6.350 -1.350 0.927 50 HE22 GLN 5 1HE2 GLN 5 7.979 -0.950 1.234 51 H GLN 6 H GLN 6 2.867 -1.129 -1.666 52 HA GLN 6 HA GLN 6 2.024 1.321 -2.870 53 HB2 GLN 6 1HB GLN 6 -0.042 0.187 -3.306 54 HB3 GLN 6 2HB GLN 6 1.248 -0.998 -3.510 55 HG2 GLN 6 1HG GLN 6 -0.279 -2.188 -2.196 56 HG3 GLN 6 2HG GLN 6 0.809 -1.532 -0.977 57 HE21 GLN 6 2HE2 GLN 6 -0.225 -0.460 0.711 58 HE22 GLN 6 1HE2 GLN 6 -1.784 0.219 0.623 59 H PHE 7 H PHE 7 2.685 0.860 0.176 60 HA PHE 7 HA PHE 7 0.356 1.556 1.603 61 HB2 PHE 7 1HB PHE 7 2.413 0.545 2.590 62 HB3 PHE 7 2HB PHE 7 3.190 2.118 2.432 63 HD1 PHE 7 HD1 PHE 7 0.410 0.271 4.046 64 HD2 PHE 7 HD2 PHE 7 2.659 3.930 3.919 65 HE1 PHE 7 HE1 PHE 7 -0.657 0.999 6.162 66 HE2 PHE 7 HE2 PHE 7 1.590 4.658 6.038 67 HZ PHE 7 HZ PHE 7 -0.068 3.192 7.157 68 H PHE 8 H PHE 8 2.608 3.396 -0.255 69 HA PHE 8 HA PHE 8 2.438 5.912 0.954 70 HB2 PHE 8 1HB PHE 8 2.725 5.178 -1.958 71 HB3 PHE 8 2HB PHE 8 2.971 6.799 -1.314 72 HD1 PHE 8 HD1 PHE 8 4.571 6.869 0.851 73 HD2 PHE 8 HD2 PHE 8 4.626 3.828 -2.183 74 HE1 PHE 8 HE1 PHE 8 6.897 6.284 1.478 75 HE2 PHE 8 HE2 PHE 8 6.951 3.242 -1.552 76 HZ PHE 8 HZ PHE 8 8.086 4.471 0.278 77 H GLY 9 H GLY 9 0.409 4.502 -1.595 78 HA2 GLY 9 1HA GLY 9 -1.851 6.038 -0.697 79 HA3 GLY 9 2HA GLY 9 -1.205 6.592 -2.237 80 H LEU 10 H LEU 10 -2.497 3.789 -0.548 81 HA LEU 10 HA LEU 10 -2.687 2.002 -2.676 82 HB2 LEU 10 1HB LEU 10 -4.499 0.917 -1.418 83 HB3 LEU 10 2HB LEU 10 -3.137 1.309 -0.376 84 HG LEU 10 HG LEU 10 -5.204 3.455 -0.553 85 HD11 LEU 10 1HD1 LEU 10 -6.729 2.289 1.034 86 HD12 LEU 10 2HD1 LEU 10 -5.821 0.801 0.772 87 HD13 LEU 10 3HD1 LEU 10 -6.706 1.539 -0.562 88 HD21 LEU 10 3HD2 LEU 10 -4.746 3.677 1.792 89 HD22 LEU 10 1HD2 LEU 10 -3.194 3.368 1.019 90 HD23 LEU 10 2HD2 LEU 10 -4.027 2.069 1.872 91 H MET 11 H MET 11 -5.289 1.294 -3.083 92 HA MET 11 HA MET 11 -6.107 3.118 -5.094 93 HB2 MET 11 1HB MET 11 -8.074 1.666 -5.318 94 HB3 MET 11 2HB MET 11 -6.594 0.714 -5.209 95 HG2 MET 11 1HG MET 11 -7.015 0.369 -2.786 96 HG3 MET 11 2HG MET 11 -8.524 1.272 -2.933 97 HE1 MET 11 3HE MET 11 -9.884 -2.278 -2.487 98 HE2 MET 11 1HE MET 11 -9.979 -0.585 -2.011 99 HE3 MET 11 2HE MET 11 -8.506 -1.515 -1.697 Start of MODEL 19 1 H1 ARG 1 1H ARG 1 0.579 -9.765 1.282 2 H2 ARG 1 2H ARG 1 -0.096 -9.965 2.828 3 H3 ARG 1 3H ARG 1 0.871 -8.610 2.488 4 HA ARG 1 HA ARG 1 -1.019 -8.415 0.591 5 HB2 ARG 1 1HB ARG 1 -2.050 -9.983 2.883 6 HB3 ARG 1 2HB ARG 1 -3.062 -8.605 2.451 7 HG2 ARG 1 1HG ARG 1 -3.122 -9.405 0.106 8 HG3 ARG 1 2HG ARG 1 -2.137 -10.794 0.564 9 HD2 ARG 1 1HD ARG 1 -3.908 -11.419 2.231 10 HD3 ARG 1 2HD ARG 1 -4.909 -10.122 1.583 11 HE ARG 1 HE ARG 1 -4.366 -12.677 0.330 12 HH11 ARG 1 1HH1 ARG 1 -5.303 -9.371 -0.078 13 HH12 ARG 1 2HH1 ARG 1 -6.140 -9.648 -1.570 14 HH21 ARG 1 1HH2 ARG 1 -5.465 -13.049 -1.623 15 HH22 ARG 1 2HH2 ARG 1 -6.232 -11.730 -2.445 16 HA PRO 2 HA PRO 2 -1.830 -5.030 3.910 17 HB2 PRO 2 1HB PRO 2 -0.678 -5.343 6.396 18 HB3 PRO 2 2HB PRO 2 -2.313 -5.911 5.996 19 HG2 PRO 2 1HG PRO 2 0.254 -7.451 6.067 20 HG3 PRO 2 2HG PRO 2 -1.342 -7.896 6.702 21 HD2 PRO 2 1HD PRO 2 -0.459 -8.874 4.350 22 HD3 PRO 2 2HD PRO 2 -2.171 -8.466 4.598 23 H LYS 3 H LYS 3 0.756 -6.088 2.500 24 HA LYS 3 HA LYS 3 3.010 -4.929 3.646 25 HB2 LYS 3 1HB LYS 3 2.432 -5.158 0.689 26 HB3 LYS 3 2HB LYS 3 4.016 -5.102 1.464 27 HG2 LYS 3 1HG LYS 3 3.110 -7.205 2.795 28 HG3 LYS 3 2HG LYS 3 1.999 -7.334 1.431 29 HD2 LYS 3 1HD LYS 3 4.072 -7.156 -0.069 30 HD3 LYS 3 2HD LYS 3 5.016 -7.431 1.396 31 HE2 LYS 3 1HE LYS 3 4.661 -9.577 0.332 32 HE3 LYS 3 2HE LYS 3 3.660 -9.522 1.784 33 HZ1 LYS 3 3HZ LYS 3 1.823 -9.684 0.576 34 HZ2 LYS 3 1HZ LYS 3 2.806 -10.046 -0.763 35 HZ3 LYS 3 2HZ LYS 3 2.307 -8.449 -0.484 36 HA PRO 4 HA PRO 4 2.259 -0.573 3.283 37 HB2 PRO 4 1HB PRO 4 4.823 0.404 3.116 38 HB3 PRO 4 2HB PRO 4 4.110 -0.229 4.613 39 HG2 PRO 4 1HG PRO 4 5.930 -1.585 2.669 40 HG3 PRO 4 2HG PRO 4 5.967 -1.598 4.441 41 HD2 PRO 4 1HD PRO 4 4.933 -3.662 3.017 42 HD3 PRO 4 2HD PRO 4 4.280 -3.197 4.602 43 H GLN 5 H GLN 5 3.779 -2.249 0.702 44 HA GLN 5 HA GLN 5 4.418 -0.178 -1.050 45 HB2 GLN 5 1HB GLN 5 3.740 -2.010 -2.863 46 HB3 GLN 5 2HB GLN 5 5.183 -2.186 -1.877 47 HG2 GLN 5 1HG GLN 5 4.006 -4.287 -1.876 48 HG3 GLN 5 2HG GLN 5 3.863 -3.588 -0.278 49 HE21 GLN 5 2HE2 GLN 5 1.724 -3.095 0.489 50 HE22 GLN 5 1HE2 GLN 5 0.331 -3.387 -0.440 51 H GLN 6 H GLN 6 1.289 -1.736 -0.525 52 HA GLN 6 HA GLN 6 -0.046 -0.334 -2.614 53 HB2 GLN 6 1HB GLN 6 -2.052 -1.287 -1.762 54 HB3 GLN 6 2HB GLN 6 -0.804 -2.510 -1.519 55 HG2 GLN 6 1HG GLN 6 -0.510 -1.414 0.828 56 HG3 GLN 6 2HG GLN 6 -2.090 -0.695 0.519 57 HE21 GLN 6 2HE2 GLN 6 -0.401 -3.649 1.259 58 HE22 GLN 6 1HE2 GLN 6 -1.783 -4.629 1.453 59 H PHE 7 H PHE 7 0.520 0.164 0.805 60 HA PHE 7 HA PHE 7 -1.230 2.383 1.054 61 HB2 PHE 7 1HB PHE 7 0.999 1.319 2.773 62 HB3 PHE 7 2HB PHE 7 0.145 2.802 3.187 63 HD1 PHE 7 HD1 PHE 7 -2.314 2.759 3.611 64 HD2 PHE 7 HD2 PHE 7 -0.041 -0.841 3.042 65 HE1 PHE 7 HE1 PHE 7 -4.166 1.432 4.589 66 HE2 PHE 7 HE2 PHE 7 -1.892 -2.166 4.019 67 HZ PHE 7 HZ PHE 7 -3.956 -1.029 4.794 68 H PHE 8 H PHE 8 1.241 2.170 -0.888 69 HA PHE 8 HA PHE 8 2.949 4.327 -0.328 70 HB2 PHE 8 1HB PHE 8 3.518 2.733 -2.051 71 HB3 PHE 8 2HB PHE 8 2.057 3.129 -2.958 72 HD1 PHE 8 HD1 PHE 8 1.808 5.316 -4.051 73 HD2 PHE 8 HD2 PHE 8 5.457 4.176 -2.103 74 HE1 PHE 8 HE1 PHE 8 3.005 7.150 -5.225 75 HE2 PHE 8 HE2 PHE 8 6.657 6.010 -3.270 76 HZ PHE 8 HZ PHE 8 5.428 7.497 -4.832 77 H GLY 9 H GLY 9 -0.082 4.178 -2.165 78 HA2 GLY 9 1HA GLY 9 -1.202 6.528 -1.408 79 HA3 GLY 9 2HA GLY 9 -0.074 7.024 -2.665 80 H LEU 10 H LEU 10 -1.411 3.867 -2.942 81 HA LEU 10 HA LEU 10 -2.534 4.334 -5.482 82 HB2 LEU 10 1HB LEU 10 -1.858 2.107 -4.794 83 HB3 LEU 10 2HB LEU 10 -3.016 2.124 -3.468 84 HG LEU 10 HG LEU 10 -4.882 2.214 -5.082 85 HD11 LEU 10 1HD1 LEU 10 -4.176 1.707 -7.537 86 HD12 LEU 10 2HD1 LEU 10 -2.608 2.360 -7.061 87 HD13 LEU 10 3HD1 LEU 10 -4.052 3.368 -6.960 88 HD21 LEU 10 3HD2 LEU 10 -4.468 -0.053 -6.131 89 HD22 LEU 10 1HD2 LEU 10 -4.200 0.025 -4.387 90 HD23 LEU 10 2HD2 LEU 10 -2.826 0.037 -5.495 91 H MET 11 H MET 11 -4.043 3.991 -2.287 92 HA MET 11 HA MET 11 -6.698 4.442 -3.240 93 HB2 MET 11 1HB MET 11 -7.296 4.543 -0.874 94 HB3 MET 11 2HB MET 11 -6.202 3.190 -1.176 95 HG2 MET 11 1HG MET 11 -4.292 4.630 -0.456 96 HG3 MET 11 2HG MET 11 -5.440 5.899 -0.040 97 HE1 MET 11 3HE MET 11 -7.330 5.681 1.292 98 HE2 MET 11 1HE MET 11 -7.342 4.895 2.868 99 HE3 MET 11 2HE MET 11 -7.979 4.052 1.449 Start of MODEL 20 1 H1 ARG 1 1H ARG 1 -3.805 -8.028 2.900 2 H2 ARG 1 2H ARG 1 -4.438 -7.308 4.301 3 H3 ARG 1 3H ARG 1 -3.982 -8.945 4.316 4 HA ARG 1 HA ARG 1 -2.438 -6.990 5.237 5 HB2 ARG 1 1HB ARG 1 -0.520 -8.652 4.669 6 HB3 ARG 1 2HB ARG 1 -1.850 -9.233 5.672 7 HG2 ARG 1 1HG ARG 1 -2.896 -10.320 3.798 8 HG3 ARG 1 2HG ARG 1 -1.786 -9.556 2.662 9 HD2 ARG 1 1HD ARG 1 0.103 -10.760 3.746 10 HD3 ARG 1 2HD ARG 1 -1.049 -11.569 4.803 11 HE ARG 1 HE ARG 1 -1.701 -11.918 2.027 12 HH11 ARG 1 1HH1 ARG 1 0.324 -12.974 4.629 13 HH12 ARG 1 2HH1 ARG 1 0.551 -14.566 3.984 14 HH21 ARG 1 1HH2 ARG 1 -1.409 -14.001 1.181 15 HH22 ARG 1 2HH2 ARG 1 -0.425 -15.147 2.032 16 HA PRO 2 HA PRO 2 -1.711 -5.124 1.021 17 HB2 PRO 2 1HB PRO 2 -1.479 -2.692 2.741 18 HB3 PRO 2 2HB PRO 2 -2.406 -2.929 1.246 19 HG2 PRO 2 1HG PRO 2 -3.615 -2.799 3.623 20 HG3 PRO 2 2HG PRO 2 -4.193 -3.890 2.350 21 HD2 PRO 2 1HD PRO 2 -2.599 -4.547 4.811 22 HD3 PRO 2 2HD PRO 2 -3.905 -5.472 4.034 23 H LYS 3 H LYS 3 0.271 -4.651 0.133 24 HA LYS 3 HA LYS 3 2.597 -5.236 1.663 25 HB2 LYS 3 1HB LYS 3 2.708 -3.912 -1.030 26 HB3 LYS 3 2HB LYS 3 3.745 -5.170 -0.361 27 HG2 LYS 3 1HG LYS 3 1.461 -6.559 -0.325 28 HG3 LYS 3 2HG LYS 3 1.016 -5.415 -1.589 29 HD2 LYS 3 1HD LYS 3 3.566 -7.052 -1.639 30 HD3 LYS 3 2HD LYS 3 2.071 -7.556 -2.419 31 HE2 LYS 3 1HE LYS 3 3.378 -6.464 -4.107 32 HE3 LYS 3 2HE LYS 3 2.094 -5.343 -3.665 33 HZ1 LYS 3 3HZ LYS 3 4.594 -4.593 -3.775 34 HZ2 LYS 3 1HZ LYS 3 4.612 -5.193 -2.185 35 HZ3 LYS 3 2HZ LYS 3 3.532 -3.957 -2.613 36 HA PRO 4 HA PRO 4 3.585 -1.258 3.338 37 HB2 PRO 4 1HB PRO 4 6.358 -1.203 3.053 38 HB3 PRO 4 2HB PRO 4 5.494 -2.091 4.326 39 HG2 PRO 4 1HG PRO 4 6.517 -3.092 1.693 40 HG3 PRO 4 2HG PRO 4 6.673 -3.819 3.310 41 HD2 PRO 4 1HD PRO 4 4.839 -4.746 1.633 42 HD3 PRO 4 2HD PRO 4 4.422 -4.524 3.344 43 H GLN 5 H GLN 5 5.723 -1.719 0.477 44 HA GLN 5 HA GLN 5 5.936 0.996 -0.152 45 HB2 GLN 5 1HB GLN 5 6.450 0.270 -2.486 46 HB3 GLN 5 2HB GLN 5 7.416 -0.552 -1.265 47 HG2 GLN 5 1HG GLN 5 4.929 -1.686 -2.573 48 HG3 GLN 5 2HG GLN 5 6.576 -2.088 -3.028 49 HE21 GLN 5 2HE2 GLN 5 4.067 -2.618 -0.659 50 HE22 GLN 5 1HE2 GLN 5 4.909 -3.792 0.235 51 H GLN 6 H GLN 6 3.538 -1.383 -1.079 52 HA GLN 6 HA GLN 6 2.159 0.301 -2.902 53 HB2 GLN 6 1HB GLN 6 2.012 -2.144 -2.978 54 HB3 GLN 6 2HB GLN 6 1.215 -2.158 -1.408 55 HG2 GLN 6 1HG GLN 6 0.057 -0.443 -3.585 56 HG3 GLN 6 2HG GLN 6 -0.198 -2.179 -3.666 57 HE21 GLN 6 2HE2 GLN 6 0.106 -1.200 -0.405 58 HE22 GLN 6 1HE2 GLN 6 -1.550 -1.107 -0.032 59 H PHE 7 H PHE 7 2.149 -0.043 0.548 60 HA PHE 7 HA PHE 7 -0.436 1.049 1.008 61 HB2 PHE 7 1HB PHE 7 0.765 -0.266 2.723 62 HB3 PHE 7 2HB PHE 7 1.963 1.022 2.849 63 HD1 PHE 7 HD1 PHE 7 -1.705 0.358 3.141 64 HD2 PHE 7 HD2 PHE 7 1.594 2.864 4.279 65 HE1 PHE 7 HE1 PHE 7 -3.170 1.560 4.739 66 HE2 PHE 7 HE2 PHE 7 0.127 4.068 5.877 67 HZ PHE 7 HZ PHE 7 -2.253 3.415 6.108 68 H PHE 8 H PHE 8 1.925 2.419 -0.586 69 HA PHE 8 HA PHE 8 2.408 4.918 0.600 70 HB2 PHE 8 1HB PHE 8 3.693 4.141 -1.314 71 HB3 PHE 8 2HB PHE 8 2.236 4.118 -2.310 72 HD1 PHE 8 HD1 PHE 8 1.073 6.219 -2.877 73 HD2 PHE 8 HD2 PHE 8 4.855 6.199 -0.853 74 HE1 PHE 8 HE1 PHE 8 1.397 8.613 -3.464 75 HE2 PHE 8 HE2 PHE 8 5.184 8.591 -1.434 76 HZ PHE 8 HZ PHE 8 3.452 9.797 -2.739 77 H GLY 9 H GLY 9 -0.102 3.866 -1.667 78 HA2 GLY 9 1HA GLY 9 -2.155 5.404 -0.614 79 HA3 GLY 9 2HA GLY 9 -1.382 6.388 -1.852 80 H LEU 10 H LEU 10 -2.889 3.238 -1.283 81 HA LEU 10 HA LEU 10 -3.056 2.376 -3.941 82 HB2 LEU 10 1HB LEU 10 -5.372 1.345 -2.803 83 HB3 LEU 10 2HB LEU 10 -3.783 0.596 -2.707 84 HG LEU 10 HG LEU 10 -4.534 2.709 -0.691 85 HD11 LEU 10 1HD1 LEU 10 -5.412 -0.186 -0.691 86 HD12 LEU 10 2HD1 LEU 10 -6.422 1.253 -0.529 87 HD13 LEU 10 3HD1 LEU 10 -5.328 0.791 0.775 88 HD21 LEU 10 3HD2 LEU 10 -2.901 1.622 0.660 89 HD22 LEU 10 1HD2 LEU 10 -2.200 1.626 -0.955 90 HD23 LEU 10 2HD2 LEU 10 -2.944 0.160 -0.323 91 H MET 11 H MET 11 -5.983 3.361 -2.194 92 HA MET 11 HA MET 11 -7.257 4.244 -4.593 93 HB2 MET 11 1HB MET 11 -7.986 4.581 -1.677 94 HB3 MET 11 2HB MET 11 -9.021 5.088 -3.014 95 HG2 MET 11 1HG MET 11 -8.999 2.760 -3.884 96 HG3 MET 11 2HG MET 11 -8.030 2.269 -2.494 97 HE1 MET 11 3HE MET 11 -9.627 0.506 -1.469 98 HE2 MET 11 1HE MET 11 -10.377 0.698 -3.050 99 HE3 MET 11 2HE MET 11 -11.376 0.660 -1.592 Start of MODEL 21 1 H1 ARG 1 1H ARG 1 -3.568 -7.228 1.116 2 H2 ARG 1 2H ARG 1 -4.785 -6.046 1.039 3 H3 ARG 1 3H ARG 1 -3.908 -6.273 2.475 4 HA ARG 1 HA ARG 1 -2.304 -5.679 0.142 5 HB2 ARG 1 1HB ARG 1 -2.863 -3.275 0.207 6 HB3 ARG 1 2HB ARG 1 -4.260 -4.241 -0.261 7 HG2 ARG 1 1HG ARG 1 -4.800 -4.232 2.314 8 HG3 ARG 1 2HG ARG 1 -3.719 -2.838 2.350 9 HD2 ARG 1 1HD ARG 1 -6.366 -3.144 0.964 10 HD3 ARG 1 2HD ARG 1 -5.788 -1.821 1.975 11 HE ARG 1 HE ARG 1 -4.129 -1.784 -0.213 12 HH11 ARG 1 1HH1 ARG 1 -7.543 -1.716 0.339 13 HH12 ARG 1 2HH1 ARG 1 -7.893 -0.773 -1.072 14 HH21 ARG 1 1HH2 ARG 1 -4.578 -0.544 -2.064 15 HH22 ARG 1 2HH2 ARG 1 -6.214 -0.109 -2.432 16 HA PRO 2 HA PRO 2 -0.835 -5.198 4.675 17 HB2 PRO 2 1HB PRO 2 0.797 -7.418 4.757 18 HB3 PRO 2 2HB PRO 2 -0.908 -7.445 5.247 19 HG2 PRO 2 1HG PRO 2 0.313 -8.252 2.636 20 HG3 PRO 2 2HG PRO 2 -0.911 -9.092 3.608 21 HD2 PRO 2 1HD PRO 2 -1.615 -7.624 1.457 22 HD3 PRO 2 2HD PRO 2 -2.631 -7.668 2.919 23 H LYS 3 H LYS 3 0.562 -5.807 1.553 24 HA LYS 3 HA LYS 3 3.258 -5.383 2.041 25 HB2 LYS 3 1HB LYS 3 1.571 -4.704 -0.364 26 HB3 LYS 3 2HB LYS 3 3.331 -4.592 -0.356 27 HG2 LYS 3 1HG LYS 3 2.009 -7.153 0.535 28 HG3 LYS 3 2HG LYS 3 2.149 -6.812 -1.187 29 HD2 LYS 3 1HD LYS 3 4.614 -6.465 -0.868 30 HD3 LYS 3 2HD LYS 3 4.428 -6.971 0.811 31 HE2 LYS 3 1HE LYS 3 4.094 -8.596 -1.698 32 HE3 LYS 3 2HE LYS 3 5.029 -8.974 -0.250 33 HZ1 LYS 3 3HZ LYS 3 2.866 -9.092 0.955 34 HZ2 LYS 3 1HZ LYS 3 3.082 -10.303 -0.217 35 HZ3 LYS 3 2HZ LYS 3 2.078 -8.977 -0.546 36 HA PRO 4 HA PRO 4 2.995 -1.073 3.345 37 HB2 PRO 4 1HB PRO 4 5.686 -0.507 3.472 38 HB3 PRO 4 2HB PRO 4 4.804 -1.396 4.728 39 HG2 PRO 4 1HG PRO 4 6.563 -2.430 2.559 40 HG3 PRO 4 2HG PRO 4 6.385 -2.988 4.230 41 HD2 PRO 4 1HD PRO 4 5.231 -4.255 2.082 42 HD3 PRO 4 2HD PRO 4 4.557 -4.322 3.727 43 H GLN 5 H GLN 5 4.511 -2.152 0.446 44 HA GLN 5 HA GLN 5 5.349 0.348 -0.602 45 HB2 GLN 5 1HB GLN 5 4.438 -1.940 -2.331 46 HB3 GLN 5 2HB GLN 5 5.769 -0.809 -2.592 47 HG2 GLN 5 1HG GLN 5 5.635 -3.009 -0.518 48 HG3 GLN 5 2HG GLN 5 6.687 -2.945 -1.925 49 HE21 GLN 5 2HE2 GLN 5 5.941 -0.915 1.002 50 HE22 GLN 5 1HE2 GLN 5 7.558 -0.438 1.232 51 H GLN 6 H GLN 6 2.435 -1.569 -1.087 52 HA GLN 6 HA GLN 6 1.171 0.331 -2.795 53 HB2 GLN 6 1HB GLN 6 0.215 -2.083 -1.257 54 HB3 GLN 6 2HB GLN 6 -0.878 -1.094 -2.228 55 HG2 GLN 6 1HG GLN 6 -0.061 -2.962 -3.575 56 HG3 GLN 6 2HG GLN 6 0.601 -1.456 -4.201 57 HE21 GLN 6 2HE2 GLN 6 1.737 -3.162 -1.278 58 HE22 GLN 6 1HE2 GLN 6 3.286 -3.508 -1.897 59 H PHE 7 H PHE 7 1.826 0.320 0.499 60 HA PHE 7 HA PHE 7 -0.520 1.355 1.605 61 HB2 PHE 7 1HB PHE 7 1.426 0.569 2.930 62 HB3 PHE 7 2HB PHE 7 2.282 2.038 2.463 63 HD1 PHE 7 HD1 PHE 7 -0.922 0.885 4.016 64 HD2 PHE 7 HD2 PHE 7 2.023 4.000 3.734 65 HE1 PHE 7 HE1 PHE 7 -2.059 2.124 5.837 66 HE2 PHE 7 HE2 PHE 7 0.885 5.239 5.559 67 HZ PHE 7 HZ PHE 7 -1.156 4.302 6.607 68 H PHE 8 H PHE 8 2.310 3.040 0.281 69 HA PHE 8 HA PHE 8 1.371 5.666 0.706 70 HB2 PHE 8 1HB PHE 8 3.284 4.552 -1.339 71 HB3 PHE 8 2HB PHE 8 3.031 6.274 -1.051 72 HD1 PHE 8 HD1 PHE 8 3.677 7.306 1.106 73 HD2 PHE 8 HD2 PHE 8 4.489 3.176 0.249 74 HE1 PHE 8 HE1 PHE 8 5.267 7.225 3.006 75 HE2 PHE 8 HE2 PHE 8 6.076 3.093 2.152 76 HZ PHE 8 HZ PHE 8 6.466 5.118 3.530 77 H GLY 9 H GLY 9 1.268 3.594 -2.160 78 HA2 GLY 9 1HA GLY 9 -0.408 5.505 -3.558 79 HA3 GLY 9 2HA GLY 9 0.161 3.955 -4.176 80 H LEU 10 H LEU 10 -1.650 4.842 -1.259 81 HA LEU 10 HA LEU 10 -3.287 2.578 -1.318 82 HB2 LEU 10 1HB LEU 10 -2.952 3.904 0.710 83 HB3 LEU 10 2HB LEU 10 -3.802 5.260 -0.022 84 HG LEU 10 HG LEU 10 -5.864 3.924 -0.153 85 HD11 LEU 10 1HD1 LEU 10 -5.758 1.705 1.252 86 HD12 LEU 10 2HD1 LEU 10 -4.038 1.753 0.868 87 HD13 LEU 10 3HD1 LEU 10 -5.230 1.683 -0.430 88 HD21 LEU 10 3HD2 LEU 10 -6.153 3.582 2.371 89 HD22 LEU 10 1HD2 LEU 10 -5.648 5.190 1.854 90 HD23 LEU 10 2HD2 LEU 10 -4.466 4.069 2.525 91 H MET 11 H MET 11 -5.233 2.148 -2.217 92 HA MET 11 HA MET 11 -6.073 3.562 -4.503 93 HB2 MET 11 1HB MET 11 -7.501 1.530 -2.783 94 HB3 MET 11 2HB MET 11 -8.083 2.088 -4.353 95 HG2 MET 11 1HG MET 11 -6.011 1.304 -5.416 96 HG3 MET 11 2HG MET 11 -5.393 0.788 -3.849 97 HE1 MET 11 3HE MET 11 -9.179 0.316 -5.403 98 HE2 MET 11 1HE MET 11 -8.684 -1.033 -6.422 99 HE3 MET 11 2HE MET 11 -7.878 0.534 -6.569 Start of MODEL 22 1 H1 ARG 1 1H ARG 1 -4.830 -5.769 1.658 2 H2 ARG 1 2H ARG 1 -3.758 -6.452 2.785 3 H3 ARG 1 3H ARG 1 -3.811 -7.042 1.192 4 HA ARG 1 HA ARG 1 -2.475 -5.457 0.402 5 HB2 ARG 1 1HB ARG 1 -2.676 -3.073 1.228 6 HB3 ARG 1 2HB ARG 1 -4.158 -3.739 0.541 7 HG2 ARG 1 1HG ARG 1 -5.102 -4.124 2.705 8 HG3 ARG 1 2HG ARG 1 -3.558 -3.824 3.504 9 HD2 ARG 1 1HD ARG 1 -3.618 -1.479 2.738 10 HD3 ARG 1 2HD ARG 1 -5.166 -1.775 1.952 11 HE ARG 1 HE ARG 1 -6.194 -1.708 4.046 12 HH11 ARG 1 1HH1 ARG 1 -2.751 -1.899 4.322 13 HH12 ARG 1 2HH1 ARG 1 -2.733 -1.610 6.030 14 HH21 ARG 1 1HH2 ARG 1 -6.179 -1.327 6.284 15 HH22 ARG 1 2HH2 ARG 1 -4.675 -1.286 7.140 16 HA PRO 2 HA PRO 2 -0.327 -6.183 4.612 17 HB2 PRO 2 1HB PRO 2 1.067 -8.449 3.894 18 HB3 PRO 2 2HB PRO 2 -0.539 -8.488 4.646 19 HG2 PRO 2 1HG PRO 2 0.189 -8.704 1.750 20 HG3 PRO 2 2HG PRO 2 -0.961 -9.672 2.693 21 HD2 PRO 2 1HD PRO 2 -1.811 -7.674 1.091 22 HD3 PRO 2 2HD PRO 2 -2.603 -8.008 2.650 23 H LYS 3 H LYS 3 0.576 -6.157 1.245 24 HA LYS 3 HA LYS 3 3.377 -5.832 1.610 25 HB2 LYS 3 1HB LYS 3 1.735 -4.913 -0.755 26 HB3 LYS 3 2HB LYS 3 3.448 -5.340 -0.735 27 HG2 LYS 3 1HG LYS 3 2.430 -7.657 0.237 28 HG3 LYS 3 2HG LYS 3 1.042 -7.126 -0.708 29 HD2 LYS 3 1HD LYS 3 2.693 -6.777 -2.643 30 HD3 LYS 3 2HD LYS 3 3.850 -7.683 -1.670 31 HE2 LYS 3 1HE LYS 3 2.805 -9.313 -3.055 32 HE3 LYS 3 2HE LYS 3 2.034 -9.489 -1.478 33 HZ1 LYS 3 3HZ LYS 3 0.475 -9.420 -3.397 34 HZ2 LYS 3 1HZ LYS 3 0.936 -7.807 -3.661 35 HZ3 LYS 3 2HZ LYS 3 0.172 -8.243 -2.212 36 HA PRO 4 HA PRO 4 3.489 -1.583 2.894 37 HB2 PRO 4 1HB PRO 4 5.971 -0.826 1.994 38 HB3 PRO 4 2HB PRO 4 5.723 -1.902 3.386 39 HG2 PRO 4 1HG PRO 4 6.379 -2.599 0.552 40 HG3 PRO 4 2HG PRO 4 7.059 -3.251 2.056 41 HD2 PRO 4 1HD PRO 4 5.157 -4.584 0.651 42 HD3 PRO 4 2HD PRO 4 5.242 -4.666 2.424 43 H GLN 5 H GLN 5 3.605 -2.367 -0.447 44 HA GLN 5 HA GLN 5 4.006 0.126 -1.623 45 HB2 GLN 5 1HB GLN 5 2.327 -0.891 -3.440 46 HB3 GLN 5 2HB GLN 5 3.967 -1.497 -3.253 47 HG2 GLN 5 1HG GLN 5 2.495 -3.388 -3.363 48 HG3 GLN 5 2HG GLN 5 3.065 -3.270 -1.713 49 HE21 GLN 5 2HE2 GLN 5 1.489 -2.459 -0.063 50 HE22 GLN 5 1HE2 GLN 5 -0.179 -2.514 -0.404 51 H GLN 6 H GLN 6 1.261 -1.037 0.135 52 HA GLN 6 HA GLN 6 -0.644 0.834 -0.895 53 HB2 GLN 6 1HB GLN 6 -1.970 0.221 1.102 54 HB3 GLN 6 2HB GLN 6 -1.373 -1.202 0.262 55 HG2 GLN 6 1HG GLN 6 -0.887 -1.673 2.514 56 HG3 GLN 6 2HG GLN 6 0.639 -1.064 1.887 57 HE21 GLN 6 2HE2 GLN 6 -1.990 1.231 2.491 58 HE22 GLN 6 1HE2 GLN 6 -1.282 1.930 3.869 59 H PHE 7 H PHE 7 1.987 0.968 1.268 60 HA PHE 7 HA PHE 7 1.196 2.992 3.012 61 HB2 PHE 7 1HB PHE 7 3.238 1.649 3.323 62 HB3 PHE 7 2HB PHE 7 3.972 2.466 1.942 63 HD1 PHE 7 HD1 PHE 7 2.315 3.201 5.221 64 HD2 PHE 7 HD2 PHE 7 5.189 4.448 2.283 65 HE1 PHE 7 HE1 PHE 7 3.022 5.059 6.703 66 HE2 PHE 7 HE2 PHE 7 5.896 6.309 3.763 67 HZ PHE 7 HZ PHE 7 4.813 6.614 5.973 68 H PHE 8 H PHE 8 2.767 3.222 -0.166 69 HA PHE 8 HA PHE 8 3.163 5.996 -0.200 70 HB2 PHE 8 1HB PHE 8 2.645 4.037 -2.439 71 HB3 PHE 8 2HB PHE 8 3.060 5.730 -2.712 72 HD1 PHE 8 HD1 PHE 8 5.261 6.621 -1.939 73 HD2 PHE 8 HD2 PHE 8 4.291 2.445 -1.714 74 HE1 PHE 8 HE1 PHE 8 7.663 6.079 -1.636 75 HE2 PHE 8 HE2 PHE 8 6.691 1.902 -1.412 76 HZ PHE 8 HZ PHE 8 8.378 3.720 -1.372 77 H GLY 9 H GLY 9 0.376 4.068 -1.231 78 HA2 GLY 9 1HA GLY 9 -1.658 5.643 -0.473 79 HA3 GLY 9 2HA GLY 9 -1.121 6.458 -1.939 80 H LEU 10 H LEU 10 -2.385 3.433 -0.643 81 HA LEU 10 HA LEU 10 -2.664 2.019 -3.055 82 HB2 LEU 10 1HB LEU 10 -2.974 0.977 -0.849 83 HB3 LEU 10 2HB LEU 10 -4.429 1.930 -0.597 84 HG LEU 10 HG LEU 10 -5.497 0.834 -2.529 85 HD11 LEU 10 1HD1 LEU 10 -4.191 -1.306 -3.345 86 HD12 LEU 10 2HD1 LEU 10 -2.770 -0.419 -2.793 87 HD13 LEU 10 3HD1 LEU 10 -3.807 0.264 -4.047 88 HD21 LEU 10 3HD2 LEU 10 -5.617 -1.470 -1.543 89 HD22 LEU 10 1HD2 LEU 10 -5.802 -0.188 -0.345 90 HD23 LEU 10 2HD2 LEU 10 -4.267 -1.045 -0.491 91 H MET 11 H MET 11 -4.162 2.020 -4.644 92 HA MET 11 HA MET 11 -5.646 4.318 -5.216 93 HB2 MET 11 1HB MET 11 -5.988 1.484 -6.218 94 HB3 MET 11 2HB MET 11 -6.748 2.903 -6.941 95 HG2 MET 11 1HG MET 11 -4.504 3.899 -7.297 96 HG3 MET 11 2HG MET 11 -3.766 2.443 -6.634 97 HE1 MET 11 3HE MET 11 -4.190 -0.281 -9.042 98 HE2 MET 11 1HE MET 11 -5.594 -0.042 -8.005 99 HE3 MET 11 2HE MET 11 -3.966 0.261 -7.383 Start of MODEL 23 1 H1 ARG 1 1H ARG 1 -4.511 -6.994 4.430 2 H2 ARG 1 2H ARG 1 -3.968 -7.183 2.830 3 H3 ARG 1 3H ARG 1 -5.131 -6.000 3.203 4 HA ARG 1 HA ARG 1 -3.462 -4.562 3.352 5 HB2 ARG 1 1HB ARG 1 -2.723 -6.266 5.753 6 HB3 ARG 1 2HB ARG 1 -2.259 -4.583 5.494 7 HG2 ARG 1 1HG ARG 1 -4.650 -3.938 5.457 8 HG3 ARG 1 2HG ARG 1 -5.097 -5.617 5.763 9 HD2 ARG 1 1HD ARG 1 -3.729 -5.529 7.868 10 HD3 ARG 1 2HD ARG 1 -3.493 -3.806 7.584 11 HE ARG 1 HE ARG 1 -5.887 -5.068 8.574 12 HH11 ARG 1 1HH1 ARG 1 -4.562 -2.403 6.809 13 HH12 ARG 1 2HH1 ARG 1 -5.886 -1.339 7.152 14 HH21 ARG 1 1HH2 ARG 1 -7.626 -3.679 9.028 15 HH22 ARG 1 2HH2 ARG 1 -7.620 -2.061 8.407 16 HA PRO 2 HA PRO 2 -0.497 -7.496 1.206 17 HB2 PRO 2 1HB PRO 2 -0.433 -5.069 -0.556 18 HB3 PRO 2 2HB PRO 2 -0.512 -6.786 -1.005 19 HG2 PRO 2 1HG PRO 2 -2.663 -5.242 -1.181 20 HG3 PRO 2 2HG PRO 2 -2.790 -6.918 -0.613 21 HD2 PRO 2 1HD PRO 2 -2.881 -4.378 0.985 22 HD3 PRO 2 2HD PRO 2 -3.797 -5.885 1.214 23 H LYS 3 H LYS 3 1.638 -6.193 -0.062 24 HA LYS 3 HA LYS 3 3.384 -5.683 2.058 25 HB2 LYS 3 1HB LYS 3 3.485 -5.161 -0.906 26 HB3 LYS 3 2HB LYS 3 4.784 -4.588 0.129 27 HG2 LYS 3 1HG LYS 3 5.447 -6.743 -0.673 28 HG3 LYS 3 2HG LYS 3 5.009 -6.952 1.017 29 HD2 LYS 3 1HD LYS 3 2.750 -7.344 -0.894 30 HD3 LYS 3 2HD LYS 3 4.047 -8.521 -1.046 31 HE2 LYS 3 1HE LYS 3 3.851 -9.133 1.291 32 HE3 LYS 3 2HE LYS 3 2.685 -7.843 1.577 33 HZ1 LYS 3 3HZ LYS 3 1.038 -8.955 0.512 34 HZ2 LYS 3 1HZ LYS 3 1.928 -10.291 1.072 35 HZ3 LYS 3 2HZ LYS 3 2.096 -9.776 -0.535 36 HA PRO 4 HA PRO 4 2.509 -1.526 3.246 37 HB2 PRO 4 1HB PRO 4 4.993 -0.604 3.987 38 HB3 PRO 4 2HB PRO 4 4.049 -1.764 4.942 39 HG2 PRO 4 1HG PRO 4 6.288 -2.275 3.030 40 HG3 PRO 4 2HG PRO 4 5.988 -2.985 4.629 41 HD2 PRO 4 1HD PRO 4 5.377 -4.310 2.345 42 HD3 PRO 4 2HD PRO 4 4.398 -4.483 3.818 43 H GLN 5 H GLN 5 4.718 -1.999 0.596 44 HA GLN 5 HA GLN 5 5.312 0.706 0.047 45 HB2 GLN 5 1HB GLN 5 5.346 -0.442 -2.474 46 HB3 GLN 5 2HB GLN 5 6.692 -0.442 -1.344 47 HG2 GLN 5 1HG GLN 5 6.339 -2.692 -2.124 48 HG3 GLN 5 2HG GLN 5 5.866 -2.623 -0.436 49 HE21 GLN 5 2HE2 GLN 5 3.440 -2.468 -0.017 50 HE22 GLN 5 1HE2 GLN 5 2.378 -3.117 -1.178 51 H GLN 6 H GLN 6 2.497 -1.236 -0.746 52 HA GLN 6 HA GLN 6 1.392 0.611 -2.623 53 HB2 GLN 6 1HB GLN 6 -0.552 -0.756 -2.584 54 HB3 GLN 6 2HB GLN 6 0.804 -1.860 -2.376 55 HG2 GLN 6 1HG GLN 6 -0.644 -2.585 -0.690 56 HG3 GLN 6 2HG GLN 6 0.389 -1.464 0.190 57 HE21 GLN 6 2HE2 GLN 6 -0.979 -0.429 1.662 58 HE22 GLN 6 1HE2 GLN 6 -2.466 0.291 1.252 59 H PHE 7 H PHE 7 1.881 0.779 0.668 60 HA PHE 7 HA PHE 7 -0.460 1.938 1.664 61 HB2 PHE 7 1HB PHE 7 1.428 1.220 3.081 62 HB3 PHE 7 2HB PHE 7 2.397 2.549 2.447 63 HD1 PHE 7 HD1 PHE 7 -0.823 1.816 4.202 64 HD2 PHE 7 HD2 PHE 7 2.277 4.690 3.439 65 HE1 PHE 7 HE1 PHE 7 -1.819 3.337 5.889 66 HE2 PHE 7 HE2 PHE 7 1.282 6.212 5.125 67 HZ PHE 7 HZ PHE 7 -0.766 5.536 6.350 68 H PHE 8 H PHE 8 2.394 3.456 0.180 69 HA PHE 8 HA PHE 8 1.542 6.133 0.405 70 HB2 PHE 8 1HB PHE 8 3.323 4.770 -1.606 71 HB3 PHE 8 2HB PHE 8 3.109 6.517 -1.514 72 HD1 PHE 8 HD1 PHE 8 3.880 7.781 0.474 73 HD2 PHE 8 HD2 PHE 8 4.596 3.567 0.065 74 HE1 PHE 8 HE1 PHE 8 5.572 7.892 2.284 75 HE2 PHE 8 HE2 PHE 8 6.289 3.678 1.874 76 HZ PHE 8 HZ PHE 8 6.776 5.842 2.984 77 H GLY 9 H GLY 9 1.212 3.794 -2.220 78 HA2 GLY 9 1HA GLY 9 -0.562 5.612 -3.667 79 HA3 GLY 9 2HA GLY 9 0.048 4.060 -4.244 80 H LEU 10 H LEU 10 -1.778 5.177 -1.407 81 HA LEU 10 HA LEU 10 -3.211 2.814 -1.061 82 HB2 LEU 10 1HB LEU 10 -3.019 4.506 0.695 83 HB3 LEU 10 2HB LEU 10 -3.973 5.630 -0.266 84 HG LEU 10 HG LEU 10 -5.914 4.123 -0.141 85 HD11 LEU 10 1HD1 LEU 10 -5.634 2.202 1.629 86 HD12 LEU 10 2HD1 LEU 10 -3.918 2.334 1.241 87 HD13 LEU 10 3HD1 LEU 10 -5.083 1.931 -0.022 88 HD21 LEU 10 3HD2 LEU 10 -4.621 4.669 2.549 89 HD22 LEU 10 1HD2 LEU 10 -6.333 4.337 2.295 90 HD23 LEU 10 2HD2 LEU 10 -5.612 5.801 1.628 91 H MET 11 H MET 11 -5.128 2.066 -1.821 92 HA MET 11 HA MET 11 -6.059 2.832 -4.342 93 HB2 MET 11 1HB MET 11 -7.518 1.359 -2.136 94 HB3 MET 11 2HB MET 11 -7.993 1.382 -3.835 95 HG2 MET 11 1HG MET 11 -5.323 0.383 -2.806 96 HG3 MET 11 2HG MET 11 -6.680 -0.659 -3.224 97 HE1 MET 11 3HE MET 11 -7.751 -0.894 -5.265 98 HE2 MET 11 1HE MET 11 -7.058 -0.675 -6.868 99 HE3 MET 11 2HE MET 11 -7.879 0.670 -6.066 Start of MODEL 24 1 H1 ARG 1 1H ARG 1 -2.326 -9.097 5.073 2 H2 ARG 1 2H ARG 1 -2.538 -7.688 6.001 3 H3 ARG 1 3H ARG 1 -1.911 -9.097 6.718 4 HA ARG 1 HA ARG 1 -0.158 -7.485 6.302 5 HB2 ARG 1 1HB ARG 1 1.199 -9.061 4.718 6 HB3 ARG 1 2HB ARG 1 0.656 -9.685 6.275 7 HG2 ARG 1 1HG ARG 1 -1.214 -10.810 5.267 8 HG3 ARG 1 2HG ARG 1 -0.932 -10.014 3.718 9 HD2 ARG 1 1HD ARG 1 1.259 -11.157 3.546 10 HD3 ARG 1 2HD ARG 1 0.947 -11.969 5.078 11 HE ARG 1 HE ARG 1 -0.480 -13.420 3.956 12 HH11 ARG 1 1HH1 ARG 1 0.214 -10.623 2.043 13 HH12 ARG 1 2HH1 ARG 1 -0.554 -11.236 0.618 14 HH21 ARG 1 1HH2 ARG 1 -1.487 -14.234 2.090 15 HH22 ARG 1 2HH2 ARG 1 -1.518 -13.281 0.645 16 HA PRO 2 HA PRO 2 -1.749 -5.479 2.404 17 HB2 PRO 2 1HB PRO 2 -0.663 -3.086 3.828 18 HB3 PRO 2 2HB PRO 2 -2.244 -3.312 3.052 19 HG2 PRO 2 1HG PRO 2 -1.991 -3.273 5.712 20 HG3 PRO 2 2HG PRO 2 -3.155 -4.342 4.908 21 HD2 PRO 2 1HD PRO 2 -0.484 -5.024 6.101 22 HD3 PRO 2 2HD PRO 2 -1.997 -5.957 6.124 23 H LYS 3 H LYS 3 -0.503 -4.849 0.631 24 HA LYS 3 HA LYS 3 2.270 -5.494 0.725 25 HB2 LYS 3 1HB LYS 3 1.103 -3.949 -1.575 26 HB3 LYS 3 2HB LYS 3 2.260 -5.277 -1.591 27 HG2 LYS 3 1HG LYS 3 -0.699 -5.502 -0.971 28 HG3 LYS 3 2HG LYS 3 0.113 -6.063 -2.430 29 HD2 LYS 3 1HD LYS 3 1.569 -7.508 -0.911 30 HD3 LYS 3 2HD LYS 3 0.433 -7.130 0.383 31 HE2 LYS 3 1HE LYS 3 -0.323 -8.379 -2.275 32 HE3 LYS 3 2HE LYS 3 -0.138 -9.262 -0.759 33 HZ1 LYS 3 3HZ LYS 3 -2.345 -8.830 -0.666 34 HZ2 LYS 3 1HZ LYS 3 -2.238 -7.410 -1.591 35 HZ3 LYS 3 2HZ LYS 3 -1.793 -7.389 0.045 36 HA PRO 4 HA PRO 4 3.920 -1.550 1.929 37 HB2 PRO 4 1HB PRO 4 6.370 -1.598 0.659 38 HB3 PRO 4 2HB PRO 4 5.998 -2.524 2.127 39 HG2 PRO 4 1HG PRO 4 6.030 -3.430 -0.720 40 HG3 PRO 4 2HG PRO 4 6.631 -4.252 0.732 41 HD2 PRO 4 1HD PRO 4 4.250 -4.907 -0.394 42 HD3 PRO 4 2HD PRO 4 4.511 -4.990 1.360 43 H GLN 5 H GLN 5 3.434 -2.296 -1.389 44 HA GLN 5 HA GLN 5 4.299 0.103 -2.615 45 HB2 GLN 5 1HB GLN 5 2.210 -1.939 -3.403 46 HB3 GLN 5 2HB GLN 5 2.600 -0.554 -4.410 47 HG2 GLN 5 1HG GLN 5 3.985 -2.201 -5.293 48 HG3 GLN 5 2HG GLN 5 5.070 -1.380 -4.180 49 HE21 GLN 5 2HE2 GLN 5 2.945 -3.017 -2.205 50 HE22 GLN 5 1HE2 GLN 5 3.810 -4.478 -2.042 51 H GLN 6 H GLN 6 0.947 -0.752 -2.814 52 HA GLN 6 HA GLN 6 0.041 1.920 -2.676 53 HB2 GLN 6 1HB GLN 6 -2.199 0.901 -2.711 54 HB3 GLN 6 2HB GLN 6 -1.132 0.155 -3.902 55 HG2 GLN 6 1HG GLN 6 -2.172 -1.688 -2.865 56 HG3 GLN 6 2HG GLN 6 -0.607 -1.585 -2.062 57 HE21 GLN 6 2HE2 GLN 6 -0.667 -1.517 0.182 58 HE22 GLN 6 1HE2 GLN 6 -2.040 -1.123 1.108 59 H PHE 7 H PHE 7 1.459 0.520 -0.242 60 HA PHE 7 HA PHE 7 -0.356 0.428 1.869 61 HB2 PHE 7 1HB PHE 7 1.898 -0.454 2.089 62 HB3 PHE 7 2HB PHE 7 2.576 1.161 1.921 63 HD1 PHE 7 HD1 PHE 7 0.140 -0.790 3.996 64 HD2 PHE 7 HD2 PHE 7 2.956 2.451 3.852 65 HE1 PHE 7 HE1 PHE 7 -0.131 -0.444 6.436 66 HE2 PHE 7 HE2 PHE 7 2.684 2.796 6.293 67 HZ PHE 7 HZ PHE 7 1.139 1.348 7.585 68 H PHE 8 H PHE 8 1.622 3.105 0.662 69 HA PHE 8 HA PHE 8 0.800 4.995 2.609 70 HB2 PHE 8 1HB PHE 8 1.835 5.426 -0.203 71 HB3 PHE 8 2HB PHE 8 1.708 6.674 1.038 72 HD1 PHE 8 HD1 PHE 8 3.056 6.468 3.157 73 HD2 PHE 8 HD2 PHE 8 3.626 3.847 -0.197 74 HE1 PHE 8 HE1 PHE 8 5.255 5.778 4.068 75 HE2 PHE 8 HE2 PHE 8 5.823 3.154 0.715 76 HZ PHE 8 HZ PHE 8 6.640 4.121 2.847 77 H GLY 9 H GLY 9 -1.142 3.402 0.626 78 HA2 GLY 9 1HA GLY 9 -3.347 3.772 0.042 79 HA3 GLY 9 2HA GLY 9 -3.220 5.369 0.777 80 H LEU 10 H LEU 10 -0.995 4.221 -1.659 81 HA LEU 10 HA LEU 10 -1.238 6.508 -3.263 82 HB2 LEU 10 1HB LEU 10 0.703 4.984 -3.325 83 HB3 LEU 10 2HB LEU 10 -0.295 3.752 -4.087 84 HG LEU 10 HG LEU 10 -0.707 5.289 -6.000 85 HD11 LEU 10 1HD1 LEU 10 1.053 7.268 -6.041 86 HD12 LEU 10 2HD1 LEU 10 0.955 7.126 -4.287 87 HD13 LEU 10 3HD1 LEU 10 -0.494 7.484 -5.227 88 HD21 LEU 10 3HD2 LEU 10 1.619 5.189 -6.904 89 HD22 LEU 10 1HD2 LEU 10 1.127 3.682 -6.127 90 HD23 LEU 10 2HD2 LEU 10 2.200 4.798 -5.286 91 H MET 11 H MET 11 -1.855 3.457 -4.878 92 HA MET 11 HA MET 11 -3.943 4.594 -6.460 93 HB2 MET 11 1HB MET 11 -4.227 2.207 -7.254 94 HB3 MET 11 2HB MET 11 -2.610 2.879 -7.456 95 HG2 MET 11 1HG MET 11 -1.837 1.757 -5.441 96 HG3 MET 11 2HG MET 11 -3.463 1.174 -5.098 97 HE1 MET 11 3HE MET 11 -4.204 -1.543 -6.286 98 HE2 MET 11 1HE MET 11 -4.389 -1.002 -7.952 99 HE3 MET 11 2HE MET 11 -4.842 0.063 -6.616 Start of MODEL 25 1 H1 ARG 1 1H ARG 1 -4.024 -7.266 4.866 2 H2 ARG 1 2H ARG 1 -3.586 -8.712 5.644 3 H3 ARG 1 3H ARG 1 -3.200 -8.472 4.006 4 HA ARG 1 HA ARG 1 -2.160 -6.393 5.669 5 HB2 ARG 1 1HB ARG 1 -1.223 -9.241 6.124 6 HB3 ARG 1 2HB ARG 1 -0.440 -7.791 6.754 7 HG2 ARG 1 1HG ARG 1 -2.720 -7.235 7.823 8 HG3 ARG 1 2HG ARG 1 -3.155 -8.908 7.468 9 HD2 ARG 1 1HD ARG 1 -0.719 -8.072 9.064 10 HD3 ARG 1 2HD ARG 1 -2.241 -8.609 9.772 11 HE ARG 1 HE ARG 1 -1.048 -10.458 7.867 12 HH11 ARG 1 1HH1 ARG 1 -1.365 -9.419 11.154 13 HH12 ARG 1 2HH1 ARG 1 -0.900 -10.945 11.825 14 HH21 ARG 1 1HH2 ARG 1 -0.436 -12.463 8.743 15 HH22 ARG 1 2HH2 ARG 1 -0.368 -12.667 10.461 16 HA PRO 2 HA PRO 2 -0.368 -7.671 1.480 17 HB2 PRO 2 1HB PRO 2 -1.075 -5.410 0.096 18 HB3 PRO 2 2HB PRO 2 -2.127 -6.834 0.231 19 HG2 PRO 2 1HG PRO 2 -2.191 -4.290 1.801 20 HG3 PRO 2 2HG PRO 2 -3.535 -5.204 1.089 21 HD2 PRO 2 1HD PRO 2 -2.924 -5.385 3.728 22 HD3 PRO 2 2HD PRO 2 -3.562 -6.773 2.820 23 H LYS 3 H LYS 3 1.358 -6.477 0.263 24 HA LYS 3 HA LYS 3 3.327 -5.513 1.956 25 HB2 LYS 3 1HB LYS 3 2.949 -5.117 -1.011 26 HB3 LYS 3 2HB LYS 3 4.440 -4.740 -0.159 27 HG2 LYS 3 1HG LYS 3 3.173 -7.473 0.055 28 HG3 LYS 3 2HG LYS 3 4.220 -7.068 -1.302 29 HD2 LYS 3 1HD LYS 3 5.951 -6.333 0.465 30 HD3 LYS 3 2HD LYS 3 4.932 -7.170 1.635 31 HE2 LYS 3 1HE LYS 3 6.091 -8.428 -0.866 32 HE3 LYS 3 2HE LYS 3 6.739 -8.632 0.761 33 HZ1 LYS 3 3HZ LYS 3 5.236 -10.443 0.030 34 HZ2 LYS 3 1HZ LYS 3 3.959 -9.322 -0.008 35 HZ3 LYS 3 2HZ LYS 3 4.733 -9.674 1.460 36 HA PRO 4 HA PRO 4 1.687 -1.386 2.665 37 HB2 PRO 4 1HB PRO 4 3.825 -0.268 3.977 38 HB3 PRO 4 2HB PRO 4 2.706 -1.425 4.728 39 HG2 PRO 4 1HG PRO 4 5.418 -1.894 3.570 40 HG3 PRO 4 2HG PRO 4 4.694 -2.553 5.048 41 HD2 PRO 4 1HD PRO 4 4.853 -3.975 2.718 42 HD3 PRO 4 2HD PRO 4 3.555 -4.225 3.908 43 H GLN 5 H GLN 5 4.560 -1.897 0.776 44 HA GLN 5 HA GLN 5 5.253 0.743 0.188 45 HB2 GLN 5 1HB GLN 5 5.897 -0.399 -2.173 46 HB3 GLN 5 2HB GLN 5 6.858 -0.615 -0.720 47 HG2 GLN 5 1HG GLN 5 6.528 -2.776 -1.694 48 HG3 GLN 5 2HG GLN 5 5.532 -2.714 -0.255 49 HE21 GLN 5 2HE2 GLN 5 3.198 -2.772 -0.538 50 HE22 GLN 5 1HE2 GLN 5 2.489 -3.031 -2.064 51 H GLN 6 H GLN 6 2.763 -1.282 -1.279 52 HA GLN 6 HA GLN 6 2.046 0.602 -3.294 53 HB2 GLN 6 1HB GLN 6 0.241 -0.851 -3.787 54 HB3 GLN 6 2HB GLN 6 1.542 -1.917 -3.256 55 HG2 GLN 6 1HG GLN 6 0.498 -1.663 -0.893 56 HG3 GLN 6 2HG GLN 6 -0.922 -1.059 -1.741 57 HE21 GLN 6 2HE2 GLN 6 1.033 -3.901 -1.115 58 HE22 GLN 6 1HE2 GLN 6 -0.021 -5.021 -1.845 59 H PHE 7 H PHE 7 1.195 0.005 0.020 60 HA PHE 7 HA PHE 7 -1.116 1.642 0.094 61 HB2 PHE 7 1HB PHE 7 -0.718 -0.113 1.768 62 HB3 PHE 7 2HB PHE 7 0.689 0.771 2.356 63 HD1 PHE 7 HD1 PHE 7 -2.990 1.087 1.798 64 HD2 PHE 7 HD2 PHE 7 0.441 2.486 3.972 65 HE1 PHE 7 HE1 PHE 7 -4.467 2.447 3.253 66 HE2 PHE 7 HE2 PHE 7 -1.037 3.847 5.427 67 HZ PHE 7 HZ PHE 7 -3.490 3.827 5.067 68 H PHE 8 H PHE 8 1.684 2.620 -0.826 69 HA PHE 8 HA PHE 8 2.527 4.692 0.861 70 HB2 PHE 8 1HB PHE 8 3.888 3.933 -1.006 71 HB3 PHE 8 2HB PHE 8 2.649 4.443 -2.152 72 HD1 PHE 8 HD1 PHE 8 2.056 6.870 -2.339 73 HD2 PHE 8 HD2 PHE 8 5.457 5.494 -0.108 74 HE1 PHE 8 HE1 PHE 8 3.019 9.158 -2.397 75 HE2 PHE 8 HE2 PHE 8 6.423 7.781 -0.163 76 HZ PHE 8 HZ PHE 8 5.199 9.614 -1.306 77 H GLY 9 H GLY 9 0.176 4.652 -1.784 78 HA2 GLY 9 1HA GLY 9 -1.391 6.707 -0.587 79 HA3 GLY 9 2HA GLY 9 -0.435 7.346 -1.921 80 H LEU 10 H LEU 10 -1.531 4.043 -1.950 81 HA LEU 10 HA LEU 10 -2.843 4.360 -4.453 82 HB2 LEU 10 1HB LEU 10 -1.803 2.243 -3.795 83 HB3 LEU 10 2HB LEU 10 -2.946 2.077 -2.468 84 HG LEU 10 HG LEU 10 -4.814 1.962 -4.073 85 HD11 LEU 10 1HD1 LEU 10 -4.205 3.226 -5.951 86 HD12 LEU 10 2HD1 LEU 10 -4.017 1.581 -6.551 87 HD13 LEU 10 3HD1 LEU 10 -2.599 2.501 -6.045 88 HD21 LEU 10 3HD2 LEU 10 -4.348 -0.249 -4.904 89 HD22 LEU 10 1HD2 LEU 10 -3.492 -0.079 -3.371 90 HD23 LEU 10 2HD2 LEU 10 -2.609 0.053 -4.891 91 H MET 11 H MET 11 -4.949 4.579 -4.961 92 HA MET 11 HA MET 11 -6.729 5.811 -3.189 93 HB2 MET 11 1HB MET 11 -7.333 4.262 -5.719 94 HB3 MET 11 2HB MET 11 -8.421 5.408 -4.934 95 HG2 MET 11 1HG MET 11 -5.657 6.088 -5.973 96 HG3 MET 11 2HG MET 11 -7.156 6.432 -6.831 97 HE1 MET 11 3HE MET 11 -8.882 7.859 -6.247 98 HE2 MET 11 1HE MET 11 -8.859 9.199 -5.105 99 HE3 MET 11 2HE MET 11 -9.241 7.565 -4.548 Start of MODEL 26 1 H1 ARG 1 1H ARG 1 -2.959 -7.672 5.110 2 H2 ARG 1 2H ARG 1 -2.408 -8.214 6.623 3 H3 ARG 1 3H ARG 1 -2.839 -9.333 5.420 4 HA ARG 1 HA ARG 1 -0.357 -7.964 5.835 5 HB2 ARG 1 1HB ARG 1 -1.088 -10.210 3.942 6 HB3 ARG 1 2HB ARG 1 0.498 -9.854 4.625 7 HG2 ARG 1 1HG ARG 1 -1.956 -10.783 6.145 8 HG3 ARG 1 2HG ARG 1 -0.485 -11.711 5.854 9 HD2 ARG 1 1HD ARG 1 0.703 -9.694 7.048 10 HD3 ARG 1 2HD ARG 1 -0.906 -9.360 7.682 11 HE ARG 1 HE ARG 1 0.816 -11.570 8.409 12 HH11 ARG 1 1HH1 ARG 1 -2.415 -10.341 8.220 13 HH12 ARG 1 2HH1 ARG 1 -3.025 -11.373 9.470 14 HH21 ARG 1 1HH2 ARG 1 0.020 -12.922 10.049 15 HH22 ARG 1 2HH2 ARG 1 -1.647 -12.832 10.508 16 HA PRO 2 HA PRO 2 -1.845 -5.844 1.874 17 HB2 PRO 2 1HB PRO 2 -1.448 -3.257 2.721 18 HB3 PRO 2 2HB PRO 2 -2.975 -4.134 2.951 19 HG2 PRO 2 1HG PRO 2 -0.737 -3.702 4.888 20 HG3 PRO 2 2HG PRO 2 -2.489 -3.585 5.149 21 HD2 PRO 2 1HD PRO 2 -1.081 -5.775 5.901 22 HD3 PRO 2 2HD PRO 2 -2.755 -5.898 5.317 23 H LYS 3 H LYS 3 -0.455 -5.022 0.291 24 HA LYS 3 HA LYS 3 2.304 -5.555 0.623 25 HB2 LYS 3 1HB LYS 3 0.846 -4.035 -1.551 26 HB3 LYS 3 2HB LYS 3 2.525 -4.556 -1.650 27 HG2 LYS 3 1HG LYS 3 0.405 -6.597 -0.997 28 HG3 LYS 3 2HG LYS 3 0.583 -6.066 -2.666 29 HD2 LYS 3 1HD LYS 3 3.044 -6.898 -1.138 30 HD3 LYS 3 2HD LYS 3 1.971 -8.140 -1.777 31 HE2 LYS 3 1HE LYS 3 3.141 -5.896 -3.449 32 HE3 LYS 3 2HE LYS 3 3.828 -7.517 -3.349 33 HZ1 LYS 3 3HZ LYS 3 1.127 -7.839 -3.851 34 HZ2 LYS 3 1HZ LYS 3 2.413 -8.117 -4.925 35 HZ3 LYS 3 2HZ LYS 3 1.647 -6.605 -4.899 36 HA PRO 4 HA PRO 4 3.667 -1.666 2.285 37 HB2 PRO 4 1HB PRO 4 6.259 -1.586 1.354 38 HB3 PRO 4 2HB PRO 4 5.730 -2.627 2.692 39 HG2 PRO 4 1HG PRO 4 6.173 -3.316 -0.180 40 HG3 PRO 4 2HG PRO 4 6.580 -4.241 1.278 41 HD2 PRO 4 1HD PRO 4 4.385 -4.805 -0.248 42 HD3 PRO 4 2HD PRO 4 4.427 -5.089 1.505 43 H GLN 5 H GLN 5 3.591 -2.257 -1.098 44 HA GLN 5 HA GLN 5 4.538 0.270 -2.010 45 HB2 GLN 5 1HB GLN 5 2.594 -1.481 -3.500 46 HB3 GLN 5 2HB GLN 5 3.866 -0.442 -4.149 47 HG2 GLN 5 1HG GLN 5 4.231 -2.998 -2.571 48 HG3 GLN 5 2HG GLN 5 4.632 -2.734 -4.264 49 HE21 GLN 5 2HE2 GLN 5 5.475 -1.456 -0.979 50 HE22 GLN 5 1HE2 GLN 5 7.089 -1.098 -1.389 51 H GLN 6 H GLN 6 1.291 -1.084 -1.611 52 HA GLN 6 HA GLN 6 -0.017 1.378 -2.225 53 HB2 GLN 6 1HB GLN 6 -2.041 0.214 -1.309 54 HB3 GLN 6 2HB GLN 6 -1.210 -0.680 -2.582 55 HG2 GLN 6 1HG GLN 6 -1.739 -2.243 -0.833 56 HG3 GLN 6 2HG GLN 6 -0.004 -1.965 -0.785 57 HE21 GLN 6 2HE2 GLN 6 -3.064 -1.230 0.873 58 HE22 GLN 6 1HE2 GLN 6 -2.340 -0.725 2.329 59 H PHE 7 H PHE 7 2.020 0.819 0.136 60 HA PHE 7 HA PHE 7 0.714 1.416 2.516 61 HB2 PHE 7 1HB PHE 7 3.017 0.620 2.486 62 HB3 PHE 7 2HB PHE 7 3.536 2.130 1.730 63 HD1 PHE 7 HD1 PHE 7 1.772 0.794 4.747 64 HD2 PHE 7 HD2 PHE 7 4.112 3.983 3.070 65 HE1 PHE 7 HE1 PHE 7 1.954 1.841 6.989 66 HE2 PHE 7 HE2 PHE 7 4.294 5.029 5.310 67 HZ PHE 7 HZ PHE 7 3.213 3.957 7.269 68 H PHE 8 H PHE 8 2.200 3.537 0.119 69 HA PHE 8 HA PHE 8 1.740 5.966 1.504 70 HB2 PHE 8 1HB PHE 8 2.171 5.366 -1.425 71 HB3 PHE 8 2HB PHE 8 2.053 7.004 -0.776 72 HD1 PHE 8 HD1 PHE 8 3.709 7.788 0.937 73 HD2 PHE 8 HD2 PHE 8 4.150 4.049 -1.132 74 HE1 PHE 8 HE1 PHE 8 6.092 7.698 1.612 75 HE2 PHE 8 HE2 PHE 8 6.534 3.958 -0.455 76 HZ PHE 8 HZ PHE 8 7.506 5.782 0.916 77 H GLY 9 H GLY 9 -0.557 3.903 0.734 78 HA2 GLY 9 1HA GLY 9 -2.848 4.160 0.618 79 HA3 GLY 9 2HA GLY 9 -2.604 5.902 0.706 80 H LEU 10 H LEU 10 -1.123 3.795 -1.689 81 HA LEU 10 HA LEU 10 -1.902 5.445 -3.852 82 HB2 LEU 10 1HB LEU 10 0.056 3.923 -3.916 83 HB3 LEU 10 2HB LEU 10 -1.043 2.550 -3.942 84 HG LEU 10 HG LEU 10 -2.022 3.371 -6.060 85 HD11 LEU 10 1HD1 LEU 10 -0.107 5.638 -5.556 86 HD12 LEU 10 2HD1 LEU 10 -1.768 5.690 -6.146 87 HD13 LEU 10 3HD1 LEU 10 -0.470 5.180 -7.221 88 HD21 LEU 10 3HD2 LEU 10 -0.047 1.809 -5.987 89 HD22 LEU 10 1HD2 LEU 10 1.001 3.208 -6.211 90 HD23 LEU 10 2HD2 LEU 10 -0.149 2.759 -7.468 91 H MET 11 H MET 11 -3.539 5.329 -5.297 92 HA MET 11 HA MET 11 -6.003 4.258 -4.534 93 HB2 MET 11 1HB MET 11 -6.809 5.041 -6.607 94 HB3 MET 11 2HB MET 11 -5.479 6.122 -6.206 95 HG2 MET 11 1HG MET 11 -5.008 5.612 -8.440 96 HG3 MET 11 2HG MET 11 -4.030 4.419 -7.592 97 HE1 MET 11 3HE MET 11 -8.234 4.066 -8.332 98 HE2 MET 11 1HE MET 11 -7.771 4.080 -10.031 99 HE3 MET 11 2HE MET 11 -7.264 5.395 -8.961 Start of MODEL 27 1 H1 ARG 1 1H ARG 1 -1.023 -11.140 6.023 2 H2 ARG 1 2H ARG 1 -0.956 -10.624 4.406 3 H3 ARG 1 3H ARG 1 -2.167 -10.031 5.439 4 HA ARG 1 HA ARG 1 -0.859 -8.467 6.309 5 HB2 ARG 1 1HB ARG 1 0.397 -10.391 7.436 6 HB3 ARG 1 2HB ARG 1 1.545 -10.290 6.100 7 HG2 ARG 1 1HG ARG 1 1.992 -7.937 6.628 8 HG3 ARG 1 2HG ARG 1 0.805 -7.989 7.932 9 HD2 ARG 1 1HD ARG 1 2.120 -9.626 9.143 10 HD3 ARG 1 2HD ARG 1 3.245 -9.778 7.798 11 HE ARG 1 HE ARG 1 3.267 -7.732 9.807 12 HH11 ARG 1 1HH1 ARG 1 3.901 -8.442 6.480 13 HH12 ARG 1 2HH1 ARG 1 5.090 -7.196 6.298 14 HH21 ARG 1 1HH2 ARG 1 4.826 -6.095 9.575 15 HH22 ARG 1 2HH2 ARG 1 5.613 -5.867 8.049 16 HA PRO 2 HA PRO 2 0.320 -7.869 1.833 17 HB2 PRO 2 1HB PRO 2 -1.164 -5.325 2.304 18 HB3 PRO 2 2HB PRO 2 -1.334 -6.499 0.985 19 HG2 PRO 2 1HG PRO 2 -3.178 -6.282 2.912 20 HG3 PRO 2 2HG PRO 2 -2.766 -7.849 2.191 21 HD2 PRO 2 1HD PRO 2 -1.927 -6.720 4.848 22 HD3 PRO 2 2HD PRO 2 -2.373 -8.389 4.423 23 H LYS 3 H LYS 3 2.012 -6.607 1.068 24 HA LYS 3 HA LYS 3 3.729 -5.417 2.986 25 HB2 LYS 3 1HB LYS 3 3.807 -5.158 -0.032 26 HB3 LYS 3 2HB LYS 3 5.142 -4.842 1.069 27 HG2 LYS 3 1HG LYS 3 3.803 -7.544 1.100 28 HG3 LYS 3 2HG LYS 3 4.991 -7.171 -0.145 29 HD2 LYS 3 1HD LYS 3 6.660 -6.633 1.569 30 HD3 LYS 3 2HD LYS 3 5.480 -6.938 2.840 31 HE2 LYS 3 1HE LYS 3 7.093 -8.858 2.295 32 HE3 LYS 3 2HE LYS 3 5.378 -9.259 2.339 33 HZ1 LYS 3 3HZ LYS 3 6.958 -9.890 0.314 34 HZ2 LYS 3 1HZ LYS 3 6.435 -8.364 -0.220 35 HZ3 LYS 3 2HZ LYS 3 5.299 -9.577 0.123 36 HA PRO 4 HA PRO 4 2.034 -1.337 3.192 37 HB2 PRO 4 1HB PRO 4 4.272 0.163 3.764 38 HB3 PRO 4 2HB PRO 4 3.472 -0.900 4.941 39 HG2 PRO 4 1HG PRO 4 5.894 -1.417 3.266 40 HG3 PRO 4 2HG PRO 4 5.606 -1.797 4.974 41 HD2 PRO 4 1HD PRO 4 5.388 -3.680 3.036 42 HD3 PRO 4 2HD PRO 4 4.361 -3.705 4.481 43 H GLN 5 H GLN 5 4.360 -2.061 0.757 44 HA GLN 5 HA GLN 5 4.737 0.441 -0.422 45 HB2 GLN 5 1HB GLN 5 4.849 -1.021 -2.636 46 HB3 GLN 5 2HB GLN 5 6.099 -1.144 -1.406 47 HG2 GLN 5 1HG GLN 5 5.445 -3.375 -2.081 48 HG3 GLN 5 2HG GLN 5 4.897 -3.111 -0.439 49 HE21 GLN 5 2HE2 GLN 5 2.682 -3.473 -0.040 50 HE22 GLN 5 1HE2 GLN 5 1.518 -3.670 -1.263 51 H GLN 6 H GLN 6 2.070 -1.830 -0.821 52 HA GLN 6 HA GLN 6 0.733 -0.322 -2.846 53 HB2 GLN 6 1HB GLN 6 -1.047 -1.894 -2.605 54 HB3 GLN 6 2HB GLN 6 0.452 -2.801 -2.410 55 HG2 GLN 6 1HG GLN 6 0.131 -2.296 0.143 56 HG3 GLN 6 2HG GLN 6 -1.541 -1.966 -0.308 57 HE21 GLN 6 2HE2 GLN 6 0.868 -4.469 0.081 58 HE22 GLN 6 1HE2 GLN 6 -0.173 -5.789 -0.203 59 H PHE 7 H PHE 7 1.232 0.239 0.398 60 HA PHE 7 HA PHE 7 -1.247 1.092 1.338 61 HB2 PHE 7 1HB PHE 7 0.803 0.842 2.741 62 HB3 PHE 7 2HB PHE 7 1.431 2.324 2.017 63 HD1 PHE 7 HD1 PHE 7 -1.464 0.949 3.932 64 HD2 PHE 7 HD2 PHE 7 0.773 4.447 2.833 65 HE1 PHE 7 HE1 PHE 7 -2.773 2.293 5.553 66 HE2 PHE 7 HE2 PHE 7 -0.534 5.792 4.455 67 HZ PHE 7 HZ PHE 7 -2.308 4.715 5.815 68 H PHE 8 H PHE 8 1.267 2.905 -0.408 69 HA PHE 8 HA PHE 8 -0.164 5.368 -0.386 70 HB2 PHE 8 1HB PHE 8 2.077 4.387 -2.151 71 HB3 PHE 8 2HB PHE 8 1.432 6.029 -2.191 72 HD1 PHE 8 HD1 PHE 8 1.633 7.509 -0.199 73 HD2 PHE 8 HD2 PHE 8 3.495 3.641 -0.353 74 HE1 PHE 8 HE1 PHE 8 3.071 8.126 1.724 75 HE2 PHE 8 HE2 PHE 8 4.934 4.259 1.572 76 HZ PHE 8 HZ PHE 8 4.722 6.502 2.609 77 H GLY 9 H GLY 9 -1.203 2.658 -1.614 78 HA2 GLY 9 1HA GLY 9 -1.760 2.974 -4.289 79 HA3 GLY 9 2HA GLY 9 -2.857 2.204 -3.147 80 H LEU 10 H LEU 10 -2.730 4.902 -1.663 81 HA LEU 10 HA LEU 10 -5.161 5.944 -2.686 82 HB2 LEU 10 1HB LEU 10 -4.549 6.138 -0.316 83 HB3 LEU 10 2HB LEU 10 -3.189 7.168 -0.749 84 HG LEU 10 HG LEU 10 -4.734 8.858 -1.658 85 HD11 LEU 10 1HD1 LEU 10 -6.775 6.735 -1.015 86 HD12 LEU 10 2HD1 LEU 10 -6.621 7.726 -2.465 87 HD13 LEU 10 3HD1 LEU 10 -7.243 8.436 -0.978 88 HD21 LEU 10 3HD2 LEU 10 -4.183 9.183 0.635 89 HD22 LEU 10 1HD2 LEU 10 -5.233 7.863 1.155 90 HD23 LEU 10 2HD2 LEU 10 -5.935 9.366 0.555 91 H MET 11 H MET 11 -5.580 7.692 -3.946 92 HA MET 11 HA MET 11 -3.748 8.468 -5.909 93 HB2 MET 11 1HB MET 11 -6.231 9.868 -4.894 94 HB3 MET 11 2HB MET 11 -5.372 10.304 -6.373 95 HG2 MET 11 1HG MET 11 -5.748 8.067 -7.289 96 HG3 MET 11 2HG MET 11 -6.524 7.563 -5.788 97 HE1 MET 11 3HE MET 11 -7.999 10.394 -9.027 98 HE2 MET 11 1HE MET 11 -6.363 9.839 -8.681 99 HE3 MET 11 2HE MET 11 -7.069 11.162 -7.742 Start of MODEL 28 1 H1 ARG 1 1H ARG 1 -1.647 -10.173 6.109 2 H2 ARG 1 2H ARG 1 -0.231 -10.987 5.639 3 H3 ARG 1 3H ARG 1 -1.105 -10.070 4.505 4 HA ARG 1 HA ARG 1 -0.623 -8.214 6.363 5 HB2 ARG 1 1HB ARG 1 1.746 -10.106 6.272 6 HB3 ARG 1 2HB ARG 1 1.781 -8.483 6.965 7 HG2 ARG 1 1HG ARG 1 0.214 -9.072 8.669 8 HG3 ARG 1 2HG ARG 1 -0.195 -10.587 7.866 9 HD2 ARG 1 1HD ARG 1 2.571 -9.953 8.916 10 HD3 ARG 1 2HD ARG 1 1.361 -10.833 9.844 11 HE ARG 1 HE ARG 1 1.530 -12.170 7.437 12 HH11 ARG 1 1HH1 ARG 1 3.688 -11.219 9.966 13 HH12 ARG 1 2HH1 ARG 1 4.754 -12.567 9.756 14 HH21 ARG 1 1HH2 ARG 1 2.920 -13.942 7.150 15 HH22 ARG 1 2HH2 ARG 1 4.319 -14.113 8.158 16 HA PRO 2 HA PRO 2 0.444 -7.675 1.852 17 HB2 PRO 2 1HB PRO 2 -1.197 -5.220 2.295 18 HB3 PRO 2 2HB PRO 2 -1.302 -6.424 0.995 19 HG2 PRO 2 1HG PRO 2 -3.135 -6.308 2.934 20 HG3 PRO 2 2HG PRO 2 -2.605 -7.860 2.254 21 HD2 PRO 2 1HD PRO 2 -1.828 -6.586 4.865 22 HD3 PRO 2 2HD PRO 2 -2.159 -8.296 4.501 23 H LYS 3 H LYS 3 2.011 -6.323 0.999 24 HA LYS 3 HA LYS 3 3.730 -4.986 2.806 25 HB2 LYS 3 1HB LYS 3 3.567 -5.196 -0.190 26 HB3 LYS 3 2HB LYS 3 4.756 -4.141 0.567 27 HG2 LYS 3 1HG LYS 3 5.371 -6.260 1.986 28 HG3 LYS 3 2HG LYS 3 4.509 -7.143 0.729 29 HD2 LYS 3 1HD LYS 3 5.970 -6.007 -0.967 30 HD3 LYS 3 2HD LYS 3 6.893 -5.320 0.371 31 HE2 LYS 3 1HE LYS 3 8.015 -7.344 -0.383 32 HE3 LYS 3 2HE LYS 3 7.313 -7.646 1.205 33 HZ1 LYS 3 3HZ LYS 3 6.322 -9.380 0.264 34 HZ2 LYS 3 1HZ LYS 3 6.710 -8.868 -1.308 35 HZ3 LYS 3 2HZ LYS 3 5.316 -8.273 -0.544 36 HA PRO 4 HA PRO 4 1.898 -0.981 3.074 37 HB2 PRO 4 1HB PRO 4 4.103 0.635 3.363 38 HB3 PRO 4 2HB PRO 4 3.502 -0.444 4.638 39 HG2 PRO 4 1HG PRO 4 5.732 -0.878 2.694 40 HG3 PRO 4 2HG PRO 4 5.676 -1.220 4.433 41 HD2 PRO 4 1HD PRO 4 5.327 -3.172 2.586 42 HD3 PRO 4 2HD PRO 4 4.470 -3.196 4.143 43 H GLN 5 H GLN 5 4.047 -1.591 0.408 44 HA GLN 5 HA GLN 5 3.967 0.967 -0.784 45 HB2 GLN 5 1HB GLN 5 4.200 -0.714 -2.974 46 HB3 GLN 5 2HB GLN 5 5.540 -0.140 -1.990 47 HG2 GLN 5 1HG GLN 5 5.705 -2.535 -2.211 48 HG3 GLN 5 2HG GLN 5 5.289 -2.169 -0.546 49 HE21 GLN 5 2HE2 GLN 5 2.925 -2.476 0.058 50 HE22 GLN 5 1HE2 GLN 5 2.002 -3.601 -0.825 51 H GLN 6 H GLN 6 1.728 -1.764 -1.047 52 HA GLN 6 HA GLN 6 0.140 -0.589 -3.099 53 HB2 GLN 6 1HB GLN 6 -1.349 -2.408 -2.781 54 HB3 GLN 6 2HB GLN 6 0.262 -3.058 -2.490 55 HG2 GLN 6 1HG GLN 6 -0.922 -3.904 -0.659 56 HG3 GLN 6 2HG GLN 6 -0.225 -2.435 0.017 57 HE21 GLN 6 2HE2 GLN 6 -1.815 -1.643 1.414 58 HE22 GLN 6 1HE2 GLN 6 -3.444 -1.404 0.979 59 H PHE 7 H PHE 7 0.323 -0.224 0.336 60 HA PHE 7 HA PHE 7 -2.281 0.646 0.892 61 HB2 PHE 7 1HB PHE 7 -0.621 0.133 2.645 62 HB3 PHE 7 2HB PHE 7 0.292 1.570 2.185 63 HD1 PHE 7 HD1 PHE 7 -3.012 0.408 3.456 64 HD2 PHE 7 HD2 PHE 7 -0.332 3.729 2.959 65 HE1 PHE 7 HE1 PHE 7 -4.471 1.801 4.900 66 HE2 PHE 7 HE2 PHE 7 -1.790 5.121 4.404 67 HZ PHE 7 HZ PHE 7 -3.858 4.158 5.374 68 H PHE 8 H PHE 8 0.589 2.493 -0.115 69 HA PHE 8 HA PHE 8 -0.796 4.998 -0.138 70 HB2 PHE 8 1HB PHE 8 1.784 4.175 -1.470 71 HB3 PHE 8 2HB PHE 8 1.176 5.826 -1.372 72 HD1 PHE 8 HD1 PHE 8 0.969 6.964 0.834 73 HD2 PHE 8 HD2 PHE 8 2.759 3.079 0.446 74 HE1 PHE 8 HE1 PHE 8 1.963 7.198 3.093 75 HE2 PHE 8 HE2 PHE 8 3.754 3.311 2.705 76 HZ PHE 8 HZ PHE 8 3.357 5.372 4.029 77 H GLY 9 H GLY 9 -1.768 2.594 -1.771 78 HA2 GLY 9 1HA GLY 9 -1.524 3.101 -4.483 79 HA3 GLY 9 2HA GLY 9 -2.947 2.384 -3.731 80 H LEU 10 H LEU 10 -3.675 4.526 -2.071 81 HA LEU 10 HA LEU 10 -5.158 6.111 -3.892 82 HB2 LEU 10 1HB LEU 10 -5.312 7.532 -1.527 83 HB3 LEU 10 2HB LEU 10 -6.358 6.179 -1.947 84 HG LEU 10 HG LEU 10 -3.689 5.620 -0.661 85 HD11 LEU 10 1HD1 LEU 10 -4.493 7.203 0.893 86 HD12 LEU 10 2HD1 LEU 10 -5.017 5.655 1.552 87 HD13 LEU 10 3HD1 LEU 10 -6.166 6.681 0.693 88 HD21 LEU 10 3HD2 LEU 10 -4.745 3.605 0.030 89 HD22 LEU 10 1HD2 LEU 10 -5.342 3.859 -1.607 90 HD23 LEU 10 2HD2 LEU 10 -6.360 4.262 -0.226 91 H MET 11 H MET 11 -2.369 6.848 -1.825 92 HA MET 11 HA MET 11 -2.096 9.527 -2.785 93 HB2 MET 11 1HB MET 11 -0.204 7.704 -1.290 94 HB3 MET 11 2HB MET 11 0.145 9.394 -1.646 95 HG2 MET 11 1HG MET 11 -2.270 8.411 -0.094 96 HG3 MET 11 2HG MET 11 -0.808 9.064 0.641 97 HE1 MET 11 3HE MET 11 0.053 11.217 0.534 98 HE2 MET 11 1HE MET 11 -0.754 12.702 0.043 99 HE3 MET 11 2HE MET 11 0.011 11.668 -1.168 Start of MODEL 29 1 H1 ARG 1 1H ARG 1 -0.463 -9.889 1.928 2 H2 ARG 1 2H ARG 1 -1.304 -9.657 0.469 3 H3 ARG 1 3H ARG 1 -1.836 -8.893 1.892 4 HA ARG 1 HA ARG 1 0.891 -8.350 0.978 5 HB2 ARG 1 1HB ARG 1 -0.083 -6.456 -0.408 6 HB3 ARG 1 2HB ARG 1 -0.291 -8.068 -1.094 7 HG2 ARG 1 1HG ARG 1 -2.571 -8.188 -0.281 8 HG3 ARG 1 2HG ARG 1 -2.383 -6.666 0.590 9 HD2 ARG 1 1HD ARG 1 -1.866 -5.593 -1.665 10 HD3 ARG 1 2HD ARG 1 -2.409 -7.098 -2.403 11 HE ARG 1 HE ARG 1 -4.082 -5.053 -1.310 12 HH11 ARG 1 1HH1 ARG 1 -3.712 -8.472 -1.693 13 HH12 ARG 1 2HH1 ARG 1 -5.411 -8.801 -1.617 14 HH21 ARG 1 1HH2 ARG 1 -6.312 -5.478 -1.238 15 HH22 ARG 1 2HH2 ARG 1 -6.882 -7.109 -1.366 16 HA PRO 2 HA PRO 2 -1.113 -5.994 4.591 17 HB2 PRO 2 1HB PRO 2 0.535 -6.972 6.571 18 HB3 PRO 2 2HB PRO 2 -1.010 -7.726 6.125 19 HG2 PRO 2 1HG PRO 2 1.763 -8.474 5.287 20 HG3 PRO 2 2HG PRO 2 0.424 -9.518 5.800 21 HD2 PRO 2 1HD PRO 2 1.034 -9.194 3.179 22 HD3 PRO 2 2HD PRO 2 -0.646 -9.398 3.729 23 H LYS 3 H LYS 3 1.995 -6.552 3.230 24 HA LYS 3 HA LYS 3 3.592 -4.721 4.616 25 HB2 LYS 3 1HB LYS 3 3.669 -5.601 1.718 26 HB3 LYS 3 2HB LYS 3 4.962 -4.705 2.506 27 HG2 LYS 3 1HG LYS 3 3.912 -7.390 3.450 28 HG3 LYS 3 2HG LYS 3 5.359 -7.174 2.466 29 HD2 LYS 3 1HD LYS 3 6.043 -5.495 4.418 30 HD3 LYS 3 2HD LYS 3 4.899 -6.457 5.352 31 HE2 LYS 3 1HE LYS 3 7.373 -7.440 3.910 32 HE3 LYS 3 2HE LYS 3 7.066 -7.448 5.644 33 HZ1 LYS 3 3HZ LYS 3 5.244 -8.865 3.817 34 HZ2 LYS 3 1HZ LYS 3 5.554 -9.155 5.463 35 HZ3 LYS 3 2HZ LYS 3 6.705 -9.590 4.295 36 HA PRO 4 HA PRO 4 1.935 -0.776 3.494 37 HB2 PRO 4 1HB PRO 4 4.205 0.781 3.418 38 HB3 PRO 4 2HB PRO 4 3.454 0.205 4.920 39 HG2 PRO 4 1HG PRO 4 5.784 -0.916 3.419 40 HG3 PRO 4 2HG PRO 4 5.588 -0.661 5.166 41 HD2 PRO 4 1HD PRO 4 5.267 -3.097 4.060 42 HD3 PRO 4 2HD PRO 4 4.275 -2.573 5.433 43 H GLN 5 H GLN 5 3.340 -2.592 1.205 44 HA GLN 5 HA GLN 5 4.166 -0.621 -0.684 45 HB2 GLN 5 1HB GLN 5 3.387 -2.838 -2.223 46 HB3 GLN 5 2HB GLN 5 5.006 -2.473 -1.646 47 HG2 GLN 5 1HG GLN 5 4.593 -4.682 -0.951 48 HG3 GLN 5 2HG GLN 5 4.366 -3.723 0.500 49 HE21 GLN 5 2HE2 GLN 5 1.806 -2.832 0.439 50 HE22 GLN 5 1HE2 GLN 5 0.699 -4.110 0.229 51 H GLN 6 H GLN 6 1.067 -2.029 0.122 52 HA GLN 6 HA GLN 6 -0.317 -1.081 -2.183 53 HB2 GLN 6 1HB GLN 6 -2.324 -1.657 -1.007 54 HB3 GLN 6 2HB GLN 6 -1.132 -2.899 -0.616 55 HG2 GLN 6 1HG GLN 6 -0.556 -1.407 1.427 56 HG3 GLN 6 2HG GLN 6 -2.099 -0.612 1.100 57 HE21 GLN 6 2HE2 GLN 6 -0.585 -3.533 2.259 58 HE22 GLN 6 1HE2 GLN 6 -2.014 -4.317 2.757 59 H PHE 7 H PHE 7 0.412 0.136 1.015 60 HA PHE 7 HA PHE 7 -1.190 2.465 0.828 61 HB2 PHE 7 1HB PHE 7 0.966 1.548 2.711 62 HB3 PHE 7 2HB PHE 7 0.362 3.201 2.799 63 HD1 PHE 7 HD1 PHE 7 -2.049 3.628 3.265 64 HD2 PHE 7 HD2 PHE 7 -0.367 -0.314 3.464 65 HE1 PHE 7 HE1 PHE 7 -4.027 2.853 4.545 66 HE2 PHE 7 HE2 PHE 7 -2.342 -1.091 4.748 67 HZ PHE 7 HZ PHE 7 -4.173 0.492 5.288 68 H PHE 8 H PHE 8 0.953 1.812 -1.241 69 HA PHE 8 HA PHE 8 2.973 3.761 -1.180 70 HB2 PHE 8 1HB PHE 8 3.026 1.926 -2.775 71 HB3 PHE 8 2HB PHE 8 1.526 2.489 -3.515 72 HD1 PHE 8 HD1 PHE 8 5.106 3.276 -2.973 73 HD2 PHE 8 HD2 PHE 8 1.495 4.338 -5.030 74 HE1 PHE 8 HE1 PHE 8 6.399 4.802 -4.442 75 HE2 PHE 8 HE2 PHE 8 2.785 5.856 -6.515 76 HZ PHE 8 HZ PHE 8 5.238 6.091 -6.216 77 H GLY 9 H GLY 9 -0.319 3.832 -2.500 78 HA2 GLY 9 1HA GLY 9 -1.044 6.358 -1.885 79 HA3 GLY 9 2HA GLY 9 -0.036 6.607 -3.305 80 H LEU 10 H LEU 10 -2.555 4.249 -2.350 81 HA LEU 10 HA LEU 10 -3.557 3.868 -4.959 82 HB2 LEU 10 1HB LEU 10 -3.986 2.323 -3.061 83 HB3 LEU 10 2HB LEU 10 -4.991 3.554 -2.306 84 HG LEU 10 HG LEU 10 -6.382 3.505 -4.494 85 HD11 LEU 10 1HD1 LEU 10 -4.735 0.983 -4.796 86 HD12 LEU 10 2HD1 LEU 10 -4.905 2.302 -5.955 87 HD13 LEU 10 3HD1 LEU 10 -6.270 1.241 -5.624 88 HD21 LEU 10 3HD2 LEU 10 -7.650 1.524 -3.703 89 HD22 LEU 10 1HD2 LEU 10 -7.183 2.590 -2.375 90 HD23 LEU 10 2HD2 LEU 10 -6.293 1.095 -2.661 91 H MET 11 H MET 11 -5.235 5.487 -2.275 92 HA MET 11 HA MET 11 -7.012 6.893 -3.998 93 HB2 MET 11 1HB MET 11 -6.360 7.146 -1.062 94 HB3 MET 11 2HB MET 11 -7.596 8.120 -1.858 95 HG2 MET 11 1HG MET 11 -8.767 6.077 -2.563 96 HG3 MET 11 2HG MET 11 -7.516 5.088 -1.813 97 HE1 MET 11 3HE MET 11 -10.585 4.569 -0.883 98 HE2 MET 11 1HE MET 11 -10.051 4.247 0.764 99 HE3 MET 11 2HE MET 11 -9.034 3.781 -0.605 Start of MODEL 30 1 H1 ARG 1 1H ARG 1 -4.186 -7.584 2.675 2 H2 ARG 1 2H ARG 1 -4.470 -6.962 4.231 3 H3 ARG 1 3H ARG 1 -4.512 -8.638 3.963 4 HA ARG 1 HA ARG 1 -2.395 -7.350 4.940 5 HB2 ARG 1 1HB ARG 1 -2.890 -9.842 4.688 6 HB3 ARG 1 2HB ARG 1 -2.157 -9.729 3.087 7 HG2 ARG 1 1HG ARG 1 -0.105 -8.748 4.196 8 HG3 ARG 1 2HG ARG 1 -0.842 -9.132 5.750 9 HD2 ARG 1 1HD ARG 1 -0.375 -11.184 3.574 10 HD3 ARG 1 2HD ARG 1 0.761 -10.883 4.884 11 HE ARG 1 HE ARG 1 -0.742 -11.883 6.391 12 HH11 ARG 1 1HH1 ARG 1 -2.097 -11.531 3.220 13 HH12 ARG 1 2HH1 ARG 1 -3.440 -12.576 3.530 14 HH21 ARG 1 1HH2 ARG 1 -2.507 -13.248 6.799 15 HH22 ARG 1 2HH2 ARG 1 -3.673 -13.547 5.554 16 HA PRO 2 HA PRO 2 -1.489 -5.576 0.635 17 HB2 PRO 2 1HB PRO 2 -1.590 -2.918 1.360 18 HB3 PRO 2 2HB PRO 2 -2.995 -3.826 0.762 19 HG2 PRO 2 1HG PRO 2 -2.227 -3.174 3.576 20 HG3 PRO 2 2HG PRO 2 -3.823 -3.120 2.804 21 HD2 PRO 2 1HD PRO 2 -3.076 -5.190 4.396 22 HD3 PRO 2 2HD PRO 2 -4.144 -5.422 2.995 23 H LYS 3 H LYS 3 0.561 -4.833 0.017 24 HA LYS 3 HA LYS 3 2.656 -5.187 1.913 25 HB2 LYS 3 1HB LYS 3 2.538 -4.306 -0.966 26 HB3 LYS 3 2HB LYS 3 4.055 -4.237 -0.072 27 HG2 LYS 3 1HG LYS 3 3.831 -6.375 -1.293 28 HG3 LYS 3 2HG LYS 3 3.871 -6.635 0.452 29 HD2 LYS 3 1HD LYS 3 1.530 -7.018 0.559 30 HD3 LYS 3 2HD LYS 3 1.265 -6.343 -1.050 31 HE2 LYS 3 1HE LYS 3 2.463 -8.221 -2.066 32 HE3 LYS 3 2HE LYS 3 2.826 -8.878 -0.472 33 HZ1 LYS 3 3HZ LYS 3 0.093 -8.452 -1.551 34 HZ2 LYS 3 1HZ LYS 3 0.487 -9.169 -0.061 35 HZ3 LYS 3 2HZ LYS 3 0.900 -9.947 -1.512 36 HA PRO 4 HA PRO 4 2.991 -1.072 3.509 37 HB2 PRO 4 1HB PRO 4 5.695 -0.886 3.988 38 HB3 PRO 4 2HB PRO 4 4.589 -1.845 4.993 39 HG2 PRO 4 1HG PRO 4 6.400 -2.746 2.793 40 HG3 PRO 4 2HG PRO 4 6.087 -3.494 4.371 41 HD2 PRO 4 1HD PRO 4 4.913 -4.402 2.093 42 HD3 PRO 4 2HD PRO 4 4.086 -4.462 3.666 43 H GLN 5 H GLN 5 4.830 -2.007 0.714 44 HA GLN 5 HA GLN 5 5.910 0.553 0.073 45 HB2 GLN 5 1HB GLN 5 5.355 -1.654 -1.901 46 HB3 GLN 5 2HB GLN 5 6.654 -0.458 -1.927 47 HG2 GLN 5 1HG GLN 5 6.317 -2.736 0.039 48 HG3 GLN 5 2HG GLN 5 7.590 -2.559 -1.166 49 HE21 GLN 5 2HE2 GLN 5 6.252 -0.904 1.757 50 HE22 GLN 5 1HE2 GLN 5 7.751 -0.248 2.239 51 H GLN 6 H GLN 6 3.212 -1.302 -1.319 52 HA GLN 6 HA GLN 6 2.298 0.909 -2.885 53 HB2 GLN 6 1HB GLN 6 0.450 -0.502 -3.480 54 HB3 GLN 6 2HB GLN 6 1.878 -1.531 -3.396 55 HG2 GLN 6 1HG GLN 6 0.289 -2.777 -2.207 56 HG3 GLN 6 2HG GLN 6 1.154 -1.941 -0.924 57 HE21 GLN 6 2HE2 GLN 6 -0.368 -1.332 0.621 58 HE22 GLN 6 1HE2 GLN 6 -1.873 -0.616 0.273 59 H PHE 7 H PHE 7 2.546 0.771 0.267 60 HA PHE 7 HA PHE 7 0.031 1.212 1.366 61 HB2 PHE 7 1HB PHE 7 2.011 0.894 2.754 62 HB3 PHE 7 2HB PHE 7 2.659 2.437 2.193 63 HD1 PHE 7 HD1 PHE 7 -0.242 0.888 3.960 64 HD2 PHE 7 HD2 PHE 7 2.019 4.469 3.231 65 HE1 PHE 7 HE1 PHE 7 -1.538 2.065 5.718 66 HE2 PHE 7 HE2 PHE 7 0.722 5.644 4.990 67 HZ PHE 7 HZ PHE 7 -1.055 4.441 6.233 68 H PHE 8 H PHE 8 2.393 3.514 0.075 69 HA PHE 8 HA PHE 8 0.890 5.863 0.507 70 HB2 PHE 8 1HB PHE 8 3.021 5.216 -1.519 71 HB3 PHE 8 2HB PHE 8 2.370 6.832 -1.252 72 HD1 PHE 8 HD1 PHE 8 2.677 7.967 0.945 73 HD2 PHE 8 HD2 PHE 8 4.552 4.210 0.045 74 HE1 PHE 8 HE1 PHE 8 4.219 8.278 2.863 75 HE2 PHE 8 HE2 PHE 8 6.096 4.521 1.962 76 HZ PHE 8 HZ PHE 8 5.927 6.554 3.371 77 H GLY 9 H GLY 9 1.192 3.770 -2.321 78 HA2 GLY 9 1HA GLY 9 -0.602 5.338 -3.889 79 HA3 GLY 9 2HA GLY 9 -0.027 3.716 -4.276 80 H LEU 10 H LEU 10 -1.751 4.849 -1.403 81 HA LEU 10 HA LEU 10 -3.486 2.638 -1.367 82 HB2 LEU 10 1HB LEU 10 -2.965 3.896 0.661 83 HB3 LEU 10 2HB LEU 10 -3.753 5.323 -0.005 84 HG LEU 10 HG LEU 10 -5.910 4.157 -0.033 85 HD11 LEU 10 1HD1 LEU 10 -4.206 1.817 0.813 86 HD12 LEU 10 2HD1 LEU 10 -5.465 1.886 -0.421 87 HD13 LEU 10 3HD1 LEU 10 -5.906 1.886 1.284 88 HD21 LEU 10 3HD2 LEU 10 -5.063 5.331 2.040 89 HD22 LEU 10 1HD2 LEU 10 -4.569 3.754 2.654 90 HD23 LEU 10 2HD2 LEU 10 -6.274 4.087 2.349 91 H MET 11 H MET 11 -5.507 2.339 -2.157 92 HA MET 11 HA MET 11 -6.383 3.865 -4.363 93 HB2 MET 11 1HB MET 11 -7.815 1.833 -2.644 94 HB3 MET 11 2HB MET 11 -8.450 2.480 -4.160 95 HG2 MET 11 1HG MET 11 -6.454 1.658 -5.353 96 HG3 MET 11 2HG MET 11 -5.811 1.024 -3.839 97 HE1 MET 11 3HE MET 11 -9.297 -0.425 -6.372 98 HE2 MET 11 1HE MET 11 -8.465 1.126 -6.391 99 HE3 MET 11 2HE MET 11 -9.721 0.804 -5.185 Start of MODEL 31 1 H1 ARG 1 1H ARG 1 0.375 -9.526 0.821 2 H2 ARG 1 2H ARG 1 -0.232 -10.097 2.302 3 H3 ARG 1 3H ARG 1 0.726 -8.694 2.257 4 HA ARG 1 HA ARG 1 -1.342 -8.204 0.515 5 HB2 ARG 1 1HB ARG 1 -2.118 -9.952 2.784 6 HB3 ARG 1 2HB ARG 1 -3.123 -8.514 2.602 7 HG2 ARG 1 1HG ARG 1 -3.463 -9.122 0.199 8 HG3 ARG 1 2HG ARG 1 -2.554 -10.607 0.480 9 HD2 ARG 1 1HD ARG 1 -5.090 -9.806 1.935 10 HD3 ARG 1 2HD ARG 1 -4.994 -10.984 0.632 11 HE ARG 1 HE ARG 1 -3.894 -12.487 2.095 12 HH11 ARG 1 1HH1 ARG 1 -4.578 -9.421 3.579 13 HH12 ARG 1 2HH1 ARG 1 -4.351 -10.005 5.191 14 HH21 ARG 1 1HH2 ARG 1 -3.591 -13.239 4.210 15 HH22 ARG 1 2HH2 ARG 1 -3.792 -12.158 5.548 16 HA PRO 2 HA PRO 2 -1.515 -5.147 4.230 17 HB2 PRO 2 1HB PRO 2 -0.062 -5.775 6.492 18 HB3 PRO 2 2HB PRO 2 -1.766 -6.221 6.269 19 HG2 PRO 2 1HG PRO 2 0.687 -7.874 5.827 20 HG3 PRO 2 2HG PRO 2 -0.831 -8.314 6.635 21 HD2 PRO 2 1HD PRO 2 -0.336 -9.078 4.097 22 HD3 PRO 2 2HD PRO 2 -1.971 -8.612 4.621 23 H LYS 3 H LYS 3 0.841 -6.249 2.432 24 HA LYS 3 HA LYS 3 3.263 -5.256 3.383 25 HB2 LYS 3 1HB LYS 3 2.285 -5.375 0.516 26 HB3 LYS 3 2HB LYS 3 3.965 -5.238 1.018 27 HG2 LYS 3 1HG LYS 3 2.258 -7.516 2.021 28 HG3 LYS 3 2HG LYS 3 3.026 -7.603 0.438 29 HD2 LYS 3 1HD LYS 3 5.230 -7.088 1.568 30 HD3 LYS 3 2HD LYS 3 4.403 -7.260 3.117 31 HE2 LYS 3 1HE LYS 3 3.742 -9.563 2.500 32 HE3 LYS 3 2HE LYS 3 4.596 -9.389 0.967 33 HZ1 LYS 3 3HZ LYS 3 6.497 -8.664 2.675 34 HZ2 LYS 3 1HZ LYS 3 6.281 -10.265 2.144 35 HZ3 LYS 3 2HZ LYS 3 5.653 -9.777 3.641 36 HA PRO 4 HA PRO 4 2.708 -0.867 3.345 37 HB2 PRO 4 1HB PRO 4 5.270 0.013 2.864 38 HB3 PRO 4 2HB PRO 4 4.741 -0.675 4.414 39 HG2 PRO 4 1HG PRO 4 6.212 -1.991 2.170 40 HG3 PRO 4 2HG PRO 4 6.487 -2.106 3.918 41 HD2 PRO 4 1HD PRO 4 5.171 -4.039 2.542 42 HD3 PRO 4 2HD PRO 4 4.766 -3.645 4.225 43 H GLN 5 H GLN 5 3.757 -2.445 0.464 44 HA GLN 5 HA GLN 5 4.224 -0.266 -1.214 45 HB2 GLN 5 1HB GLN 5 3.183 -1.908 -3.034 46 HB3 GLN 5 2HB GLN 5 4.755 -2.220 -2.310 47 HG2 GLN 5 1HG GLN 5 3.477 -4.267 -2.295 48 HG3 GLN 5 2HG GLN 5 3.641 -3.708 -0.644 49 HE21 GLN 5 2HE2 GLN 5 1.703 -3.201 0.517 50 HE22 GLN 5 1HE2 GLN 5 0.155 -3.353 -0.174 51 H GLN 6 H GLN 6 1.179 -1.650 -0.152 52 HA GLN 6 HA GLN 6 -0.458 -0.137 -1.940 53 HB2 GLN 6 1HB GLN 6 -2.310 -0.958 -0.672 54 HB3 GLN 6 2HB GLN 6 -1.140 -2.273 -0.763 55 HG2 GLN 6 1HG GLN 6 -0.233 -1.353 1.484 56 HG3 GLN 6 2HG GLN 6 -1.752 -0.464 1.574 57 HE21 GLN 6 2HE2 GLN 6 -0.278 -3.611 1.806 58 HE22 GLN 6 1HE2 GLN 6 -1.681 -4.459 2.276 59 H PHE 7 H PHE 7 1.387 0.672 0.747 60 HA PHE 7 HA PHE 7 -0.216 2.479 2.123 61 HB2 PHE 7 1HB PHE 7 2.044 1.722 2.867 62 HB3 PHE 7 2HB PHE 7 2.754 2.763 1.632 63 HD1 PHE 7 HD1 PHE 7 0.726 2.725 4.736 64 HD2 PHE 7 HD2 PHE 7 2.856 5.145 1.897 65 HE1 PHE 7 HE1 PHE 7 0.545 4.670 6.260 66 HE2 PHE 7 HE2 PHE 7 2.676 7.093 3.425 67 HZ PHE 7 HZ PHE 7 1.520 6.855 5.607 68 H PHE 8 H PHE 8 2.295 3.367 -0.270 69 HA PHE 8 HA PHE 8 1.230 5.991 -0.599 70 HB2 PHE 8 1HB PHE 8 2.758 6.077 -2.593 71 HB3 PHE 8 2HB PHE 8 3.542 5.733 -1.053 72 HD1 PHE 8 HD1 PHE 8 2.220 4.166 -4.160 73 HD2 PHE 8 HD2 PHE 8 4.703 3.685 -0.688 74 HE1 PHE 8 HE1 PHE 8 3.116 2.048 -5.092 75 HE2 PHE 8 HE2 PHE 8 5.599 1.570 -1.621 76 HZ PHE 8 HZ PHE 8 4.803 0.751 -3.822 77 H GLY 9 H GLY 9 0.729 2.949 -2.206 78 HA2 GLY 9 1HA GLY 9 -0.623 4.089 -4.455 79 HA3 GLY 9 2HA GLY 9 -0.667 2.393 -3.967 80 H LEU 10 H LEU 10 -1.486 5.191 -1.996 81 HA LEU 10 HA LEU 10 -3.770 4.123 -0.885 82 HB2 LEU 10 1HB LEU 10 -2.663 6.019 0.115 83 HB3 LEU 10 2HB LEU 10 -2.974 7.007 -1.310 84 HG LEU 10 HG LEU 10 -5.385 6.916 -0.889 85 HD11 LEU 10 1HD1 LEU 10 -5.800 4.799 0.051 86 HD12 LEU 10 2HD1 LEU 10 -6.046 5.888 1.415 87 HD13 LEU 10 3HD1 LEU 10 -4.539 4.984 1.269 88 HD21 LEU 10 3HD2 LEU 10 -5.404 8.099 1.325 89 HD22 LEU 10 1HD2 LEU 10 -4.177 8.701 0.208 90 HD23 LEU 10 2HD2 LEU 10 -3.716 7.633 1.536 91 H MET 11 H MET 11 -3.935 6.972 -2.970 92 HA MET 11 HA MET 11 -6.618 6.436 -3.767 93 HB2 MET 11 1HB MET 11 -4.553 8.377 -4.830 94 HB3 MET 11 2HB MET 11 -6.253 8.376 -5.297 95 HG2 MET 11 1HG MET 11 -5.242 8.691 -2.455 96 HG3 MET 11 2HG MET 11 -5.752 10.023 -3.486 97 HE1 MET 11 3HE MET 11 -9.383 9.868 -3.889 98 HE2 MET 11 1HE MET 11 -8.539 8.780 -4.985 99 HE3 MET 11 2HE MET 11 -7.806 10.321 -4.524 Start of MODEL 32 1 H1 ARG 1 1H ARG 1 0.917 -11.288 5.812 2 H2 ARG 1 2H ARG 1 0.680 -10.993 4.154 3 H3 ARG 1 3H ARG 1 -0.626 -11.472 5.132 4 HA ARG 1 HA ARG 1 -1.000 -9.430 5.901 5 HB2 ARG 1 1HB ARG 1 0.927 -7.855 6.391 6 HB3 ARG 1 2HB ARG 1 0.975 -9.372 7.286 7 HG2 ARG 1 1HG ARG 1 2.595 -10.304 5.746 8 HG3 ARG 1 2HG ARG 1 2.445 -8.912 4.676 9 HD2 ARG 1 1HD ARG 1 3.209 -7.494 6.680 10 HD3 ARG 1 2HD ARG 1 3.668 -9.016 7.436 11 HE ARG 1 HE ARG 1 4.808 -8.996 4.888 12 HH11 ARG 1 1HH1 ARG 1 4.935 -7.193 7.840 13 HH12 ARG 1 2HH1 ARG 1 6.582 -6.700 7.628 14 HH21 ARG 1 1HH2 ARG 1 6.963 -8.350 4.601 15 HH22 ARG 1 2HH2 ARG 1 7.731 -7.357 5.794 16 HA PRO 2 HA PRO 2 -1.247 -7.458 1.927 17 HB2 PRO 2 1HB PRO 2 -1.975 -4.899 2.633 18 HB3 PRO 2 2HB PRO 2 -3.087 -6.280 2.688 19 HG2 PRO 2 1HG PRO 2 -1.543 -5.013 4.911 20 HG3 PRO 2 2HG PRO 2 -3.223 -5.582 4.888 21 HD2 PRO 2 1HD PRO 2 -1.227 -7.051 6.006 22 HD3 PRO 2 2HD PRO 2 -2.618 -7.812 5.203 23 H LYS 3 H LYS 3 -0.029 -6.166 0.514 24 HA LYS 3 HA LYS 3 2.634 -5.627 1.299 25 HB2 LYS 3 1HB LYS 3 1.197 -4.708 -1.187 26 HB3 LYS 3 2HB LYS 3 2.945 -4.816 -0.960 27 HG2 LYS 3 1HG LYS 3 2.407 -7.337 -0.347 28 HG3 LYS 3 2HG LYS 3 0.926 -7.029 -1.254 29 HD2 LYS 3 1HD LYS 3 2.393 -6.168 -3.137 30 HD3 LYS 3 2HD LYS 3 3.774 -6.796 -2.237 31 HE2 LYS 3 1HE LYS 3 1.440 -8.350 -3.366 32 HE3 LYS 3 2HE LYS 3 3.150 -8.531 -3.761 33 HZ1 LYS 3 3HZ LYS 3 2.944 -10.205 -2.272 34 HZ2 LYS 3 1HZ LYS 3 1.667 -9.469 -1.427 35 HZ3 LYS 3 2HZ LYS 3 3.262 -8.953 -1.170 36 HA PRO 4 HA PRO 4 1.719 -1.550 2.999 37 HB2 PRO 4 1HB PRO 4 4.277 -0.674 3.451 38 HB3 PRO 4 2HB PRO 4 3.456 -1.867 4.479 39 HG2 PRO 4 1HG PRO 4 5.450 -2.301 2.300 40 HG3 PRO 4 2HG PRO 4 5.322 -3.091 3.883 41 HD2 PRO 4 1HD PRO 4 4.440 -4.258 1.573 42 HD3 PRO 4 2HD PRO 4 3.694 -4.584 3.153 43 H GLN 5 H GLN 5 3.492 -2.049 0.090 44 HA GLN 5 HA GLN 5 4.162 0.595 -0.555 45 HB2 GLN 5 1HB GLN 5 3.734 -0.456 -3.047 46 HB3 GLN 5 2HB GLN 5 5.207 -0.689 -2.119 47 HG2 GLN 5 1HG GLN 5 4.494 -2.834 -2.918 48 HG3 GLN 5 2HG GLN 5 4.205 -2.808 -1.188 49 HE21 GLN 5 2HE2 GLN 5 1.804 -1.929 -0.665 50 HE22 GLN 5 1HE2 GLN 5 0.588 -2.585 -1.662 51 H GLN 6 H GLN 6 1.098 -0.942 -0.464 52 HA GLN 6 HA GLN 6 -0.258 0.756 -2.317 53 HB2 GLN 6 1HB GLN 6 -2.302 -0.105 -1.279 54 HB3 GLN 6 2HB GLN 6 -1.171 -1.427 -1.564 55 HG2 GLN 6 1HG GLN 6 -1.855 -1.836 0.643 56 HG3 GLN 6 2HG GLN 6 -0.360 -0.934 0.878 57 HE21 GLN 6 2HE2 GLN 6 -0.683 0.448 2.619 58 HE22 GLN 6 1HE2 GLN 6 -2.065 1.417 2.849 59 H PHE 7 H PHE 7 0.803 0.971 0.955 60 HA PHE 7 HA PHE 7 -0.893 3.040 1.857 61 HB2 PHE 7 1HB PHE 7 0.510 1.606 3.342 62 HB3 PHE 7 2HB PHE 7 1.929 2.472 2.751 63 HD1 PHE 7 HD1 PHE 7 -1.416 3.041 4.331 64 HD2 PHE 7 HD2 PHE 7 2.587 4.497 3.763 65 HE1 PHE 7 HE1 PHE 7 -1.847 4.863 5.958 66 HE2 PHE 7 HE2 PHE 7 2.157 6.317 5.390 67 HZ PHE 7 HZ PHE 7 -0.060 6.502 6.487 68 H PHE 8 H PHE 8 1.992 3.002 -0.046 69 HA PHE 8 HA PHE 8 2.794 5.665 0.263 70 HB2 PHE 8 1HB PHE 8 3.935 3.643 -0.943 71 HB3 PHE 8 2HB PHE 8 3.051 4.211 -2.358 72 HD1 PHE 8 HD1 PHE 8 5.097 5.606 0.450 73 HD2 PHE 8 HD2 PHE 8 4.146 5.760 -3.734 74 HE1 PHE 8 HE1 PHE 8 6.822 7.366 0.123 75 HE2 PHE 8 HE2 PHE 8 5.867 7.518 -4.065 76 HZ PHE 8 HZ PHE 8 7.205 8.321 -2.136 77 H GLY 9 H GLY 9 0.595 4.194 -2.099 78 HA2 GLY 9 1HA GLY 9 -0.884 6.657 -2.293 79 HA3 GLY 9 2HA GLY 9 0.034 6.280 -3.747 80 H LEU 10 H LEU 10 -2.262 4.808 -1.466 81 HA LEU 10 HA LEU 10 -3.064 2.688 -3.137 82 HB2 LEU 10 1HB LEU 10 -5.203 2.780 -1.701 83 HB3 LEU 10 2HB LEU 10 -3.681 2.446 -0.885 84 HG LEU 10 HG LEU 10 -4.335 5.344 -1.098 85 HD11 LEU 10 1HD1 LEU 10 -5.990 5.289 0.733 86 HD12 LEU 10 2HD1 LEU 10 -5.998 3.526 0.667 87 HD13 LEU 10 3HD1 LEU 10 -6.595 4.462 -0.703 88 HD21 LEU 10 3HD2 LEU 10 -2.439 4.316 0.236 89 HD22 LEU 10 1HD2 LEU 10 -3.657 3.645 1.318 90 HD23 LEU 10 2HD2 LEU 10 -3.485 5.391 1.160 91 H MET 11 H MET 11 -4.301 5.984 -2.757 92 HA MET 11 HA MET 11 -6.524 5.682 -4.504 93 HB2 MET 11 1HB MET 11 -6.319 8.255 -4.622 94 HB3 MET 11 2HB MET 11 -6.641 7.530 -3.047 95 HG2 MET 11 1HG MET 11 -4.319 7.717 -2.406 96 HG3 MET 11 2HG MET 11 -3.862 8.220 -4.033 97 HE1 MET 11 3HE MET 11 -3.093 11.425 -2.435 98 HE2 MET 11 1HE MET 11 -2.577 9.773 -2.767 99 HE3 MET 11 2HE MET 11 -3.244 10.194 -1.184 Start of MODEL 33 1 H1 ARG 1 1H ARG 1 -0.227 -10.374 3.930 2 H2 ARG 1 2H ARG 1 0.993 -9.241 3.589 3 H3 ARG 1 3H ARG 1 0.784 -10.598 2.587 4 HA ARG 1 HA ARG 1 -0.343 -9.200 1.293 5 HB2 ARG 1 1HB ARG 1 -2.018 -10.619 3.065 6 HB3 ARG 1 2HB ARG 1 -2.715 -9.006 3.016 7 HG2 ARG 1 1HG ARG 1 -2.708 -9.128 0.514 8 HG3 ARG 1 2HG ARG 1 -2.128 -10.790 0.632 9 HD2 ARG 1 1HD ARG 1 -4.704 -9.755 1.848 10 HD3 ARG 1 2HD ARG 1 -4.594 -10.683 0.354 11 HE ARG 1 HE ARG 1 -3.356 -12.329 2.077 12 HH11 ARG 1 1HH1 ARG 1 -6.284 -10.499 2.322 13 HH12 ARG 1 2HH1 ARG 1 -7.059 -11.621 3.391 14 HH21 ARG 1 1HH2 ARG 1 -4.365 -13.803 3.476 15 HH22 ARG 1 2HH2 ARG 1 -5.972 -13.491 4.044 16 HA PRO 2 HA PRO 2 -1.374 -5.395 4.137 17 HB2 PRO 2 1HB PRO 2 0.225 -5.932 6.575 18 HB3 PRO 2 2HB PRO 2 -1.470 -5.430 6.436 19 HG2 PRO 2 1HG PRO 2 -0.766 -7.908 7.219 20 HG3 PRO 2 2HG PRO 2 -2.237 -7.593 6.283 21 HD2 PRO 2 1HD PRO 2 0.400 -8.677 5.333 22 HD3 PRO 2 2HD PRO 2 -1.248 -9.163 4.874 23 H LYS 3 H LYS 3 1.010 -6.406 2.569 24 HA LYS 3 HA LYS 3 3.403 -5.287 3.436 25 HB2 LYS 3 1HB LYS 3 2.449 -5.471 0.573 26 HB3 LYS 3 2HB LYS 3 4.120 -5.432 1.134 27 HG2 LYS 3 1HG LYS 3 3.336 -7.554 2.556 28 HG3 LYS 3 2HG LYS 3 2.119 -7.665 1.285 29 HD2 LYS 3 1HD LYS 3 4.019 -7.512 -0.392 30 HD3 LYS 3 2HD LYS 3 5.125 -7.703 0.967 31 HE2 LYS 3 1HE LYS 3 4.768 -9.898 0.054 32 HE3 LYS 3 2HE LYS 3 3.859 -9.820 1.563 33 HZ1 LYS 3 3HZ LYS 3 2.895 -9.897 -1.190 34 HZ2 LYS 3 1HZ LYS 3 2.008 -8.958 -0.085 35 HZ3 LYS 3 2HZ LYS 3 2.247 -10.613 0.208 36 HA PRO 4 HA PRO 4 2.682 -0.922 3.222 37 HB2 PRO 4 1HB PRO 4 5.206 0.030 2.688 38 HB3 PRO 4 2HB PRO 4 4.707 -0.603 4.269 39 HG2 PRO 4 1HG PRO 4 6.217 -1.966 2.081 40 HG3 PRO 4 2HG PRO 4 6.501 -1.996 3.833 41 HD2 PRO 4 1HD PRO 4 5.251 -4.034 2.550 42 HD3 PRO 4 2HD PRO 4 4.833 -3.578 4.213 43 H GLN 5 H GLN 5 3.794 -2.582 0.430 44 HA GLN 5 HA GLN 5 4.179 -0.493 -1.376 45 HB2 GLN 5 1HB GLN 5 3.218 -2.303 -3.086 46 HB3 GLN 5 2HB GLN 5 4.803 -2.483 -2.347 47 HG2 GLN 5 1HG GLN 5 3.657 -4.590 -2.174 48 HG3 GLN 5 2HG GLN 5 3.745 -3.903 -0.567 49 HE21 GLN 5 2HE2 GLN 5 1.731 -3.362 0.492 50 HE22 GLN 5 1HE2 GLN 5 0.222 -3.694 -0.216 51 H GLN 6 H GLN 6 1.164 -2.002 -0.341 52 HA GLN 6 HA GLN 6 -0.488 -0.611 -2.204 53 HB2 GLN 6 1HB GLN 6 -2.338 -1.490 -0.975 54 HB3 GLN 6 2HB GLN 6 -1.101 -2.748 -0.971 55 HG2 GLN 6 1HG GLN 6 -0.331 -1.672 1.270 56 HG3 GLN 6 2HG GLN 6 -1.915 -0.899 1.270 57 HE21 GLN 6 2HE2 GLN 6 -0.213 -3.899 1.702 58 HE22 GLN 6 1HE2 GLN 6 -1.563 -4.840 2.149 59 H PHE 7 H PHE 7 0.685 -0.069 1.043 60 HA PHE 7 HA PHE 7 -0.943 2.193 1.562 61 HB2 PHE 7 1HB PHE 7 1.492 1.042 2.892 62 HB3 PHE 7 2HB PHE 7 0.835 2.592 3.408 63 HD1 PHE 7 HD1 PHE 7 -1.492 2.744 4.274 64 HD2 PHE 7 HD2 PHE 7 0.359 -1.033 3.407 65 HE1 PHE 7 HE1 PHE 7 -3.226 1.586 5.615 66 HE2 PHE 7 HE2 PHE 7 -1.377 -2.191 4.747 67 HZ PHE 7 HZ PHE 7 -3.168 -0.880 5.852 68 H PHE 8 H PHE 8 0.868 2.037 -0.887 69 HA PHE 8 HA PHE 8 2.877 3.984 -0.714 70 HB2 PHE 8 1HB PHE 8 2.731 2.528 -2.647 71 HB3 PHE 8 2HB PHE 8 1.131 3.155 -3.041 72 HD1 PHE 8 HD1 PHE 8 0.849 5.486 -3.805 73 HD2 PHE 8 HD2 PHE 8 4.730 3.764 -3.187 74 HE1 PHE 8 HE1 PHE 8 1.872 7.324 -5.126 75 HE2 PHE 8 HE2 PHE 8 5.757 5.600 -4.506 76 HZ PHE 8 HZ PHE 8 4.328 7.378 -5.475 77 H GLY 9 H GLY 9 -0.562 4.228 -1.477 78 HA2 GLY 9 1HA GLY 9 -1.683 6.223 -0.478 79 HA3 GLY 9 2HA GLY 9 -0.365 7.176 -1.149 80 H LEU 10 H LEU 10 -1.927 4.471 -2.784 81 HA LEU 10 HA LEU 10 -2.298 5.868 -5.186 82 HB2 LEU 10 1HB LEU 10 -3.690 4.003 -5.898 83 HB3 LEU 10 2HB LEU 10 -2.248 3.412 -5.077 84 HG LEU 10 HG LEU 10 -4.951 3.756 -3.742 85 HD11 LEU 10 1HD1 LEU 10 -3.621 1.330 -4.962 86 HD12 LEU 10 2HD1 LEU 10 -5.167 2.043 -5.418 87 HD13 LEU 10 3HD1 LEU 10 -4.994 1.236 -3.860 88 HD21 LEU 10 3HD2 LEU 10 -2.268 2.705 -2.857 89 HD22 LEU 10 1HD2 LEU 10 -3.734 2.025 -2.155 90 HD23 LEU 10 2HD2 LEU 10 -3.398 3.744 -1.989 91 H MET 11 H MET 11 -4.867 5.359 -6.005 92 HA MET 11 HA MET 11 -6.239 7.674 -5.240 93 HB2 MET 11 1HB MET 11 -6.643 6.449 -7.347 94 HB3 MET 11 2HB MET 11 -7.364 5.126 -6.430 95 HG2 MET 11 1HG MET 11 -9.110 6.601 -5.595 96 HG3 MET 11 2HG MET 11 -8.361 7.982 -6.391 97 HE1 MET 11 3HE MET 11 -9.220 7.848 -9.958 98 HE2 MET 11 1HE MET 11 -7.863 8.099 -8.861 99 HE3 MET 11 2HE MET 11 -9.427 8.859 -8.529 Start of MODEL 34 1 H1 ARG 1 1H ARG 1 -2.225 -10.314 5.256 2 H2 ARG 1 2H ARG 1 -1.869 -11.385 3.987 3 H3 ARG 1 3H ARG 1 -2.377 -9.799 3.645 4 HA ARG 1 HA ARG 1 -0.104 -9.732 5.326 5 HB2 ARG 1 1HB ARG 1 1.474 -10.632 3.549 6 HB3 ARG 1 2HB ARG 1 0.554 -11.853 4.431 7 HG2 ARG 1 1HG ARG 1 -0.901 -12.253 2.625 8 HG3 ARG 1 2HG ARG 1 -0.514 -10.719 1.845 9 HD2 ARG 1 1HD ARG 1 1.720 -11.514 1.294 10 HD3 ARG 1 2HD ARG 1 1.444 -13.011 2.182 11 HE ARG 1 HE ARG 1 -0.577 -12.863 0.285 12 HH11 ARG 1 1HH1 ARG 1 2.881 -12.930 0.377 13 HH12 ARG 1 2HH1 ARG 1 3.044 -13.719 -1.157 14 HH21 ARG 1 1HH2 ARG 1 -0.371 -13.905 -1.721 15 HH22 ARG 1 2HH2 ARG 1 1.201 -14.272 -2.344 16 HA PRO 2 HA PRO 2 -1.223 -6.531 1.991 17 HB2 PRO 2 1HB PRO 2 -1.839 -4.491 3.768 18 HB3 PRO 2 2HB PRO 2 -3.037 -5.611 3.084 19 HG2 PRO 2 1HG PRO 2 -1.688 -5.685 5.750 20 HG3 PRO 2 2HG PRO 2 -3.378 -6.021 5.331 21 HD2 PRO 2 1HD PRO 2 -1.601 -8.015 5.787 22 HD3 PRO 2 2HD PRO 2 -2.908 -8.184 4.593 23 H LYS 3 H LYS 3 0.876 -6.270 1.337 24 HA LYS 3 HA LYS 3 3.014 -5.481 3.019 25 HB2 LYS 3 1HB LYS 3 2.820 -5.221 0.014 26 HB3 LYS 3 2HB LYS 3 4.293 -5.302 0.976 27 HG2 LYS 3 1HG LYS 3 3.159 -7.595 1.824 28 HG3 LYS 3 2HG LYS 3 2.378 -7.491 0.248 29 HD2 LYS 3 1HD LYS 3 5.374 -7.330 0.689 30 HD3 LYS 3 2HD LYS 3 4.515 -8.793 0.214 31 HE2 LYS 3 1HE LYS 3 4.429 -6.208 -1.364 32 HE3 LYS 3 2HE LYS 3 5.523 -7.540 -1.720 33 HZ1 LYS 3 3HZ LYS 3 2.681 -7.311 -2.187 34 HZ2 LYS 3 1HZ LYS 3 3.170 -8.805 -1.541 35 HZ3 LYS 3 2HZ LYS 3 3.844 -8.249 -2.994 36 HA PRO 4 HA PRO 4 2.332 -1.101 3.266 37 HB2 PRO 4 1HB PRO 4 4.912 -0.167 3.516 38 HB3 PRO 4 2HB PRO 4 4.032 -0.990 4.819 39 HG2 PRO 4 1HG PRO 4 6.048 -2.094 2.911 40 HG3 PRO 4 2HG PRO 4 5.880 -2.368 4.656 41 HD2 PRO 4 1HD PRO 4 5.005 -4.176 2.838 42 HD3 PRO 4 2HD PRO 4 4.173 -3.931 4.386 43 H GLN 5 H GLN 5 4.119 -2.398 0.628 44 HA GLN 5 HA GLN 5 4.914 -0.072 -0.705 45 HB2 GLN 5 1HB GLN 5 4.426 -1.603 -2.841 46 HB3 GLN 5 2HB GLN 5 5.791 -1.915 -1.775 47 HG2 GLN 5 1HG GLN 5 4.677 -4.004 -2.186 48 HG3 GLN 5 2HG GLN 5 4.361 -3.553 -0.525 49 HE21 GLN 5 2HE2 GLN 5 2.143 -3.043 0.068 50 HE22 GLN 5 1HE2 GLN 5 0.857 -3.294 -1.017 51 H GLN 6 H GLN 6 1.758 -1.559 -0.462 52 HA GLN 6 HA GLN 6 0.525 -0.028 -2.533 53 HB2 GLN 6 1HB GLN 6 -1.555 -0.884 -1.706 54 HB3 GLN 6 2HB GLN 6 -0.380 -2.190 -1.585 55 HG2 GLN 6 1HG GLN 6 0.033 -1.345 0.821 56 HG3 GLN 6 2HG GLN 6 -1.465 -0.440 0.622 57 HE21 GLN 6 2HE2 GLN 6 -0.092 -3.618 1.035 58 HE22 GLN 6 1HE2 GLN 6 -1.568 -4.458 1.189 59 H PHE 7 H PHE 7 1.259 0.432 0.829 60 HA PHE 7 HA PHE 7 -0.561 2.509 1.335 61 HB2 PHE 7 1HB PHE 7 0.561 1.260 3.138 62 HB3 PHE 7 2HB PHE 7 2.094 2.005 2.683 63 HD1 PHE 7 HD1 PHE 7 -1.426 2.934 3.585 64 HD2 PHE 7 HD2 PHE 7 2.729 4.021 3.703 65 HE1 PHE 7 HE1 PHE 7 -1.982 4.920 4.964 66 HE2 PHE 7 HE2 PHE 7 2.170 6.004 5.080 67 HZ PHE 7 HZ PHE 7 -0.185 6.455 5.710 68 H PHE 8 H PHE 8 1.464 2.607 -1.040 69 HA PHE 8 HA PHE 8 3.086 4.871 -0.728 70 HB2 PHE 8 1HB PHE 8 3.448 3.430 -2.607 71 HB3 PHE 8 2HB PHE 8 1.788 3.633 -3.159 72 HD1 PHE 8 HD1 PHE 8 1.035 5.730 -4.154 73 HD2 PHE 8 HD2 PHE 8 5.126 5.155 -2.998 74 HE1 PHE 8 HE1 PHE 8 1.690 7.710 -5.502 75 HE2 PHE 8 HE2 PHE 8 5.787 7.139 -4.339 76 HZ PHE 8 HZ PHE 8 4.067 8.413 -5.593 77 H GLY 9 H GLY 9 -0.315 4.513 -1.458 78 HA2 GLY 9 1HA GLY 9 -1.646 6.484 -0.623 79 HA3 GLY 9 2HA GLY 9 -0.585 7.463 -1.629 80 H LEU 10 H LEU 10 -2.190 4.338 -2.234 81 HA LEU 10 HA LEU 10 -2.893 5.051 -4.900 82 HB2 LEU 10 1HB LEU 10 -2.538 2.712 -4.181 83 HB3 LEU 10 2HB LEU 10 -3.968 2.819 -3.161 84 HG LEU 10 HG LEU 10 -5.330 3.326 -5.214 85 HD11 LEU 10 1HD1 LEU 10 -2.634 2.924 -6.506 86 HD12 LEU 10 2HD1 LEU 10 -3.833 4.181 -6.814 87 HD13 LEU 10 3HD1 LEU 10 -4.110 2.542 -7.391 88 HD21 LEU 10 3HD2 LEU 10 -5.267 0.999 -6.072 89 HD22 LEU 10 1HD2 LEU 10 -5.216 1.051 -4.311 90 HD23 LEU 10 2HD2 LEU 10 -3.742 0.742 -5.226 91 H MET 11 H MET 11 -4.815 5.715 -5.755 92 HA MET 11 HA MET 11 -6.491 7.369 -4.239 93 HB2 MET 11 1HB MET 11 -6.950 6.016 -6.904 94 HB3 MET 11 2HB MET 11 -7.993 7.277 -6.239 95 HG2 MET 11 1HG MET 11 -6.057 8.808 -6.121 96 HG3 MET 11 2HG MET 11 -5.027 7.559 -6.817 97 HE1 MET 11 3HE MET 11 -5.489 6.315 -8.709 98 HE2 MET 11 1HE MET 11 -5.360 7.292 -10.168 99 HE3 MET 11 2HE MET 11 -6.883 6.491 -9.769 Start of MODEL 35 1 H1 ARG 1 1H ARG 1 -2.110 -9.595 4.360 2 H2 ARG 1 2H ARG 1 -2.072 -9.422 6.050 3 H3 ARG 1 3H ARG 1 -1.491 -10.844 5.325 4 HA ARG 1 HA ARG 1 0.001 -8.678 6.048 5 HB2 ARG 1 1HB ARG 1 0.552 -11.179 5.536 6 HB3 ARG 1 2HB ARG 1 0.832 -10.619 3.889 7 HG2 ARG 1 1HG ARG 1 2.973 -10.373 4.772 8 HG3 ARG 1 2HG ARG 1 2.319 -8.772 5.108 9 HD2 ARG 1 1HD ARG 1 3.442 -9.695 7.095 10 HD3 ARG 1 2HD ARG 1 1.718 -9.499 7.393 11 HE ARG 1 HE ARG 1 1.989 -12.086 6.479 12 HH11 ARG 1 1HH1 ARG 1 3.327 -10.153 9.022 13 HH12 ARG 1 2HH1 ARG 1 3.552 -11.487 10.103 14 HH21 ARG 1 1HH2 ARG 1 2.286 -13.838 7.890 15 HH22 ARG 1 2HH2 ARG 1 2.966 -13.574 9.461 16 HA PRO 2 HA PRO 2 -1.374 -6.469 2.139 17 HB2 PRO 2 1HB PRO 2 -1.078 -4.154 4.010 18 HB3 PRO 2 2HB PRO 2 -2.397 -4.531 2.885 19 HG2 PRO 2 1HG PRO 2 -2.687 -4.851 5.518 20 HG3 PRO 2 2HG PRO 2 -3.423 -5.980 4.364 21 HD2 PRO 2 1HD PRO 2 -0.964 -6.346 6.052 22 HD3 PRO 2 2HD PRO 2 -2.217 -7.529 5.615 23 H LYS 3 H LYS 3 0.075 -5.674 0.688 24 HA LYS 3 HA LYS 3 2.840 -5.538 1.386 25 HB2 LYS 3 1HB LYS 3 1.250 -5.074 -1.120 26 HB3 LYS 3 2HB LYS 3 2.949 -4.610 -1.065 27 HG2 LYS 3 1HG LYS 3 3.318 -7.059 -0.166 28 HG3 LYS 3 2HG LYS 3 1.719 -7.358 -0.846 29 HD2 LYS 3 1HD LYS 3 2.536 -6.448 -3.023 30 HD3 LYS 3 2HD LYS 3 4.143 -6.306 -2.312 31 HE2 LYS 3 1HE LYS 3 4.017 -8.780 -1.779 32 HE3 LYS 3 2HE LYS 3 2.550 -8.844 -2.755 33 HZ1 LYS 3 3HZ LYS 3 3.765 -8.898 -4.588 34 HZ2 LYS 3 1HZ LYS 3 5.172 -8.981 -3.638 35 HZ3 LYS 3 2HZ LYS 3 4.586 -7.475 -4.152 36 HA PRO 4 HA PRO 4 3.167 -1.300 2.573 37 HB2 PRO 4 1HB PRO 4 5.712 -0.677 1.744 38 HB3 PRO 4 2HB PRO 4 5.361 -1.722 3.136 39 HG2 PRO 4 1HG PRO 4 6.078 -2.485 0.335 40 HG3 PRO 4 2HG PRO 4 6.666 -3.155 1.869 41 HD2 PRO 4 1HD PRO 4 4.747 -4.400 0.404 42 HD3 PRO 4 2HD PRO 4 4.767 -4.468 2.179 43 H GLN 5 H GLN 5 3.474 -2.053 -0.817 44 HA GLN 5 HA GLN 5 3.905 0.559 -1.789 45 HB2 GLN 5 1HB GLN 5 2.459 -0.623 -3.840 46 HB3 GLN 5 2HB GLN 5 4.199 -0.744 -3.623 47 HG2 GLN 5 1HG GLN 5 3.300 -2.961 -3.920 48 HG3 GLN 5 2HG GLN 5 3.836 -2.812 -2.255 49 HE21 GLN 5 2HE2 GLN 5 2.069 -2.417 -0.597 50 HE22 GLN 5 1HE2 GLN 5 0.493 -2.957 -0.939 51 H GLN 6 H GLN 6 0.891 -1.121 -1.002 52 HA GLN 6 HA GLN 6 -0.809 0.916 -2.021 53 HB2 GLN 6 1HB GLN 6 -2.597 -0.325 -1.081 54 HB3 GLN 6 2HB GLN 6 -1.409 -1.527 -1.571 55 HG2 GLN 6 1HG GLN 6 -1.941 -2.244 0.589 56 HG3 GLN 6 2HG GLN 6 -0.513 -1.259 0.883 57 HE21 GLN 6 2HE2 GLN 6 -0.933 -0.280 2.878 58 HE22 GLN 6 1HE2 GLN 6 -2.349 0.593 3.240 59 H PHE 7 H PHE 7 0.942 0.466 0.913 60 HA PHE 7 HA PHE 7 -0.569 2.055 2.655 61 HB2 PHE 7 1HB PHE 7 1.282 0.562 3.364 62 HB3 PHE 7 2HB PHE 7 2.432 1.694 2.654 63 HD1 PHE 7 HD1 PHE 7 -0.236 1.353 5.231 64 HD2 PHE 7 HD2 PHE 7 3.072 3.686 3.792 65 HE1 PHE 7 HE1 PHE 7 -0.302 2.722 7.296 66 HE2 PHE 7 HE2 PHE 7 3.005 5.054 5.861 67 HZ PHE 7 HZ PHE 7 1.318 4.572 7.612 68 H PHE 8 H PHE 8 2.083 2.941 0.460 69 HA PHE 8 HA PHE 8 2.353 5.615 1.247 70 HB2 PHE 8 1HB PHE 8 2.811 4.262 -1.410 71 HB3 PHE 8 2HB PHE 8 3.230 5.948 -1.106 72 HD1 PHE 8 HD1 PHE 8 4.938 6.538 0.599 73 HD2 PHE 8 HD2 PHE 8 4.098 2.461 -0.452 74 HE1 PHE 8 HE1 PHE 8 7.054 5.824 1.677 75 HE2 PHE 8 HE2 PHE 8 6.214 1.746 0.625 76 HZ PHE 8 HZ PHE 8 7.694 3.429 1.690 77 H GLY 9 H GLY 9 0.263 4.206 -1.263 78 HA2 GLY 9 1HA GLY 9 -1.924 5.787 -0.912 79 HA3 GLY 9 2HA GLY 9 -0.869 6.775 -1.916 80 H LEU 10 H LEU 10 -2.582 3.699 -1.736 81 HA LEU 10 HA LEU 10 -2.033 2.775 -4.339 82 HB2 LEU 10 1HB LEU 10 -4.082 1.403 -4.066 83 HB3 LEU 10 2HB LEU 10 -3.012 1.318 -2.672 84 HG LEU 10 HG LEU 10 -4.606 3.453 -1.957 85 HD11 LEU 10 1HD1 LEU 10 -6.553 1.479 -3.155 86 HD12 LEU 10 2HD1 LEU 10 -5.997 2.878 -4.069 87 HD13 LEU 10 3HD1 LEU 10 -6.862 3.108 -2.554 88 HD21 LEU 10 3HD2 LEU 10 -4.098 1.599 -0.472 89 HD22 LEU 10 1HD2 LEU 10 -5.075 0.498 -1.444 90 HD23 LEU 10 2HD2 LEU 10 -5.851 1.795 -0.535 91 H MET 11 H MET 11 -4.607 4.868 -3.089 92 HA MET 11 HA MET 11 -6.052 5.087 -5.519 93 HB2 MET 11 1HB MET 11 -6.977 7.184 -4.442 94 HB3 MET 11 2HB MET 11 -7.148 5.711 -3.485 95 HG2 MET 11 1HG MET 11 -5.196 6.298 -2.149 96 HG3 MET 11 2HG MET 11 -4.885 7.703 -3.167 97 HE1 MET 11 3HE MET 11 -7.165 5.804 -1.013 98 HE2 MET 11 1HE MET 11 -8.613 6.527 -1.707 99 HE3 MET 11 2HE MET 11 -8.102 6.959 -0.070 Start of MODEL 36 1 H1 ARG 1 1H ARG 1 -1.492 -9.961 5.780 2 H2 ARG 1 2H ARG 1 -2.295 -8.861 4.763 3 H3 ARG 1 3H ARG 1 -2.127 -8.525 6.420 4 HA ARG 1 HA ARG 1 -0.228 -7.485 6.055 5 HB2 ARG 1 1HB ARG 1 0.489 -10.179 4.885 6 HB3 ARG 1 2HB ARG 1 1.654 -8.856 4.956 7 HG2 ARG 1 1HG ARG 1 1.278 -8.690 7.409 8 HG3 ARG 1 2HG ARG 1 0.184 -10.071 7.315 9 HD2 ARG 1 1HD ARG 1 3.100 -10.103 6.487 10 HD3 ARG 1 2HD ARG 1 2.473 -10.743 8.004 11 HE ARG 1 HE ARG 1 1.205 -11.850 5.645 12 HH11 ARG 1 1HH1 ARG 1 3.826 -12.033 7.895 13 HH12 ARG 1 2HH1 ARG 1 4.114 -13.722 7.635 14 HH21 ARG 1 1HH2 ARG 1 1.576 -14.063 5.297 15 HH22 ARG 1 2HH2 ARG 1 2.840 -14.870 6.162 16 HA PRO 2 HA PRO 2 -1.704 -6.480 1.743 17 HB2 PRO 2 1HB PRO 2 -1.603 -3.729 2.891 18 HB3 PRO 2 2HB PRO 2 -2.910 -4.525 1.994 19 HG2 PRO 2 1HG PRO 2 -3.080 -4.092 4.628 20 HG3 PRO 2 2HG PRO 2 -3.761 -5.548 3.878 21 HD2 PRO 2 1HD PRO 2 -1.214 -5.253 5.446 22 HD3 PRO 2 2HD PRO 2 -2.392 -6.587 5.451 23 H LYS 3 H LYS 3 -0.463 -5.634 0.056 24 HA LYS 3 HA LYS 3 2.311 -5.584 0.350 25 HB2 LYS 3 1HB LYS 3 0.432 -4.646 -1.800 26 HB3 LYS 3 2HB LYS 3 2.164 -4.358 -1.952 27 HG2 LYS 3 1HG LYS 3 2.426 -6.899 -1.466 28 HG3 LYS 3 2HG LYS 3 0.698 -6.997 -1.810 29 HD2 LYS 3 1HD LYS 3 1.129 -5.880 -4.001 30 HD3 LYS 3 2HD LYS 3 2.856 -5.943 -3.647 31 HE2 LYS 3 1HE LYS 3 2.890 -8.320 -3.701 32 HE3 LYS 3 2HE LYS 3 1.131 -8.425 -3.617 33 HZ1 LYS 3 3HZ LYS 3 1.518 -6.924 -5.816 34 HZ2 LYS 3 1HZ LYS 3 1.264 -8.604 -5.826 35 HZ3 LYS 3 2HZ LYS 3 2.842 -7.986 -5.895 36 HA PRO 4 HA PRO 4 3.175 -1.590 2.001 37 HB2 PRO 4 1HB PRO 4 5.626 -1.030 0.879 38 HB3 PRO 4 2HB PRO 4 5.387 -2.224 2.171 39 HG2 PRO 4 1HG PRO 4 5.632 -2.657 -0.777 40 HG3 PRO 4 2HG PRO 4 6.366 -3.567 0.559 41 HD2 PRO 4 1HD PRO 4 4.159 -4.466 -0.743 42 HD3 PRO 4 2HD PRO 4 4.418 -4.771 0.989 43 H GLN 5 H GLN 5 3.003 -1.891 -1.472 44 HA GLN 5 HA GLN 5 3.438 0.821 -2.142 45 HB2 GLN 5 1HB GLN 5 1.666 0.010 -4.097 46 HB3 GLN 5 2HB GLN 5 3.403 -0.269 -4.145 47 HG2 GLN 5 1HG GLN 5 2.263 -2.348 -4.594 48 HG3 GLN 5 2HG GLN 5 3.037 -2.477 -3.025 49 HE21 GLN 5 2HE2 GLN 5 1.532 -2.103 -1.075 50 HE22 GLN 5 1HE2 GLN 5 -0.107 -2.524 -1.256 51 H GLN 6 H GLN 6 0.705 -0.840 -0.814 52 HA GLN 6 HA GLN 6 -1.269 1.146 -1.358 53 HB2 GLN 6 1HB GLN 6 -1.075 -1.118 0.629 54 HB3 GLN 6 2HB GLN 6 -2.484 -0.062 0.525 55 HG2 GLN 6 1HG GLN 6 -3.059 -0.815 -1.623 56 HG3 GLN 6 2HG GLN 6 -1.436 -1.413 -1.960 57 HE21 GLN 6 2HE2 GLN 6 -0.980 -2.934 0.404 58 HE22 GLN 6 1HE2 GLN 6 -2.069 -4.239 0.425 59 H PHE 7 H PHE 7 1.191 0.674 1.042 60 HA PHE 7 HA PHE 7 0.179 2.251 3.110 61 HB2 PHE 7 1HB PHE 7 2.159 0.762 3.312 62 HB3 PHE 7 2HB PHE 7 3.082 1.914 2.349 63 HD1 PHE 7 HD1 PHE 7 1.188 1.498 5.522 64 HD2 PHE 7 HD2 PHE 7 3.957 3.917 3.302 65 HE1 PHE 7 HE1 PHE 7 1.648 2.840 7.557 66 HE2 PHE 7 HE2 PHE 7 4.418 5.257 5.336 67 HZ PHE 7 HZ PHE 7 3.265 4.719 7.463 68 H PHE 8 H PHE 8 2.204 3.146 0.340 69 HA PHE 8 HA PHE 8 2.517 5.869 1.060 70 HB2 PHE 8 1HB PHE 8 2.666 4.464 -1.611 71 HB3 PHE 8 2HB PHE 8 3.072 6.163 -1.382 72 HD1 PHE 8 HD1 PHE 8 4.998 6.824 0.024 73 HD2 PHE 8 HD2 PHE 8 4.100 2.700 -0.775 74 HE1 PHE 8 HE1 PHE 8 7.260 6.179 0.812 75 HE2 PHE 8 HE2 PHE 8 6.361 2.055 0.012 76 HZ PHE 8 HZ PHE 8 7.941 3.795 0.805 77 H GLY 9 H GLY 9 -0.284 4.374 0.626 78 HA2 GLY 9 1HA GLY 9 -2.409 5.272 0.413 79 HA3 GLY 9 2HA GLY 9 -1.678 6.816 -0.016 80 H LEU 10 H LEU 10 -0.643 3.973 -1.675 81 HA LEU 10 HA LEU 10 -1.382 5.041 -4.215 82 HB2 LEU 10 1HB LEU 10 0.571 3.503 -3.723 83 HB3 LEU 10 2HB LEU 10 -0.588 2.186 -3.614 84 HG LEU 10 HG LEU 10 -0.679 3.917 -6.079 85 HD11 LEU 10 1HD1 LEU 10 1.382 1.736 -5.653 86 HD12 LEU 10 2HD1 LEU 10 1.731 3.461 -5.762 87 HD13 LEU 10 3HD1 LEU 10 1.082 2.602 -7.160 88 HD21 LEU 10 3HD2 LEU 10 -1.113 1.651 -7.119 89 HD22 LEU 10 1HD2 LEU 10 -2.313 2.135 -5.928 90 HD23 LEU 10 2HD2 LEU 10 -1.072 0.959 -5.502 91 H MET 11 H MET 11 -3.075 4.614 -5.512 92 HA MET 11 HA MET 11 -5.524 3.778 -4.463 93 HB2 MET 11 1HB MET 11 -4.591 3.820 -7.343 94 HB3 MET 11 2HB MET 11 -6.272 3.724 -6.819 95 HG2 MET 11 1HG MET 11 -4.377 5.969 -6.076 96 HG3 MET 11 2HG MET 11 -5.546 6.060 -7.391 97 HE1 MET 11 3HE MET 11 -8.509 6.861 -6.515 98 HE2 MET 11 1HE MET 11 -8.801 5.270 -5.820 99 HE3 MET 11 2HE MET 11 -7.781 5.438 -7.253 Start of MODEL 37 1 H1 ARG 1 1H ARG 1 -2.482 -10.244 5.175 2 H2 ARG 1 2H ARG 1 -2.659 -9.490 3.662 3 H3 ARG 1 3H ARG 1 -3.320 -8.775 5.055 4 HA ARG 1 HA ARG 1 -1.405 -7.849 5.677 5 HB2 ARG 1 1HB ARG 1 -0.611 -10.359 5.938 6 HB3 ARG 1 2HB ARG 1 0.303 -10.022 4.472 7 HG2 ARG 1 1HG ARG 1 0.441 -8.359 7.010 8 HG3 ARG 1 2HG ARG 1 1.618 -9.589 6.552 9 HD2 ARG 1 1HD ARG 1 1.881 -8.279 4.356 10 HD3 ARG 1 2HD ARG 1 1.019 -6.974 5.165 11 HE ARG 1 HE ARG 1 3.279 -8.002 6.659 12 HH11 ARG 1 1HH1 ARG 1 2.138 -5.787 4.258 13 HH12 ARG 1 2HH1 ARG 1 3.448 -4.673 4.464 14 HH21 ARG 1 1HH2 ARG 1 4.999 -6.547 6.935 15 HH22 ARG 1 2HH2 ARG 1 5.068 -5.103 5.980 16 HA PRO 2 HA PRO 2 -1.413 -6.618 1.178 17 HB2 PRO 2 1HB PRO 2 -1.778 -3.941 2.447 18 HB3 PRO 2 2HB PRO 2 -2.685 -4.689 1.119 19 HG2 PRO 2 1HG PRO 2 -3.745 -4.439 3.559 20 HG3 PRO 2 2HG PRO 2 -4.071 -5.860 2.548 21 HD2 PRO 2 1HD PRO 2 -2.204 -5.603 4.890 22 HD3 PRO 2 2HD PRO 2 -3.264 -6.960 4.440 23 H LYS 3 H LYS 3 0.294 -5.738 0.037 24 HA LYS 3 HA LYS 3 2.807 -5.571 1.282 25 HB2 LYS 3 1HB LYS 3 1.756 -4.792 -1.428 26 HB3 LYS 3 2HB LYS 3 3.430 -4.462 -0.995 27 HG2 LYS 3 1HG LYS 3 2.323 -7.228 -0.538 28 HG3 LYS 3 2HG LYS 3 2.777 -6.749 -2.171 29 HD2 LYS 3 1HD LYS 3 5.045 -6.186 -1.396 30 HD3 LYS 3 2HD LYS 3 4.602 -6.626 0.251 31 HE2 LYS 3 1HE LYS 3 5.829 -8.420 -1.098 32 HE3 LYS 3 2HE LYS 3 4.327 -8.920 -0.323 33 HZ1 LYS 3 3HZ LYS 3 3.166 -8.765 -2.345 34 HZ2 LYS 3 1HZ LYS 3 4.609 -9.580 -2.717 35 HZ3 LYS 3 2HZ LYS 3 4.435 -7.941 -3.116 36 HA PRO 4 HA PRO 4 2.871 -1.452 2.882 37 HB2 PRO 4 1HB PRO 4 5.531 -0.793 2.642 38 HB3 PRO 4 2HB PRO 4 4.908 -1.941 3.844 39 HG2 PRO 4 1HG PRO 4 6.190 -2.486 1.199 40 HG3 PRO 4 2HG PRO 4 6.444 -3.291 2.760 41 HD2 PRO 4 1HD PRO 4 4.875 -4.374 0.825 42 HD3 PRO 4 2HD PRO 4 4.526 -4.597 2.553 43 H GLN 5 H GLN 5 3.845 -1.934 -0.416 44 HA GLN 5 HA GLN 5 4.432 0.748 -1.074 45 HB2 GLN 5 1HB GLN 5 3.429 -0.276 -3.456 46 HB3 GLN 5 2HB GLN 5 5.101 -0.375 -2.928 47 HG2 GLN 5 1HG GLN 5 4.436 -2.573 -3.547 48 HG3 GLN 5 2HG GLN 5 4.513 -2.566 -1.797 49 HE21 GLN 5 2HE2 GLN 5 2.179 -1.832 -0.802 50 HE22 GLN 5 1HE2 GLN 5 0.852 -2.617 -1.526 51 H GLN 6 H GLN 6 1.440 -0.879 -0.535 52 HA GLN 6 HA GLN 6 -0.261 0.913 -1.953 53 HB2 GLN 6 1HB GLN 6 -2.060 -0.156 -0.759 54 HB3 GLN 6 2HB GLN 6 -0.879 -1.401 -1.162 55 HG2 GLN 6 1HG GLN 6 -1.210 -1.895 1.086 56 HG3 GLN 6 2HG GLN 6 0.127 -0.757 1.223 57 HE21 GLN 6 2HE2 GLN 6 -0.289 0.541 3.012 58 HE22 GLN 6 1HE2 GLN 6 -1.794 1.257 3.365 59 H PHE 7 H PHE 7 1.438 1.023 1.031 60 HA PHE 7 HA PHE 7 -0.149 2.790 2.512 61 HB2 PHE 7 1HB PHE 7 1.783 1.556 3.428 62 HB3 PHE 7 2HB PHE 7 2.866 2.582 2.485 63 HD1 PHE 7 HD1 PHE 7 0.252 2.642 5.145 64 HD2 PHE 7 HD2 PHE 7 3.481 4.748 3.247 65 HE1 PHE 7 HE1 PHE 7 0.183 4.361 6.931 66 HE2 PHE 7 HE2 PHE 7 3.408 6.467 5.034 67 HZ PHE 7 HZ PHE 7 1.761 6.273 6.876 68 H PHE 8 H PHE 8 2.473 3.453 0.207 69 HA PHE 8 HA PHE 8 2.528 6.249 0.497 70 HB2 PHE 8 1HB PHE 8 3.233 4.445 -1.811 71 HB3 PHE 8 2HB PHE 8 3.518 6.187 -1.833 72 HD1 PHE 8 HD1 PHE 8 5.115 7.230 -0.263 73 HD2 PHE 8 HD2 PHE 8 4.550 2.976 -0.397 74 HE1 PHE 8 HE1 PHE 8 7.206 6.911 1.032 75 HE2 PHE 8 HE2 PHE 8 6.642 2.655 0.896 76 HZ PHE 8 HZ PHE 8 7.969 4.624 1.611 77 H GLY 9 H GLY 9 0.749 4.218 -1.810 78 HA2 GLY 9 1HA GLY 9 -1.315 6.245 -2.005 79 HA3 GLY 9 2HA GLY 9 -0.388 5.992 -3.481 80 H LEU 10 H LEU 10 -2.302 4.301 -1.041 81 HA LEU 10 HA LEU 10 -2.603 1.872 -2.425 82 HB2 LEU 10 1HB LEU 10 -4.747 1.688 -1.008 83 HB3 LEU 10 2HB LEU 10 -3.211 1.798 -0.160 84 HG LEU 10 HG LEU 10 -4.440 4.443 -0.743 85 HD11 LEU 10 1HD1 LEU 10 -6.149 4.290 1.004 86 HD12 LEU 10 2HD1 LEU 10 -5.773 2.583 1.247 87 HD13 LEU 10 3HD1 LEU 10 -6.483 3.125 -0.276 88 HD21 LEU 10 3HD2 LEU 10 -3.853 4.811 1.653 89 HD22 LEU 10 1HD2 LEU 10 -2.483 4.223 0.717 90 HD23 LEU 10 2HD2 LEU 10 -3.366 3.122 1.772 91 H MET 11 H MET 11 -4.512 4.856 -2.475 92 HA MET 11 HA MET 11 -6.655 3.945 -4.041 93 HB2 MET 11 1HB MET 11 -5.400 6.687 -3.809 94 HB3 MET 11 2HB MET 11 -6.914 6.366 -4.657 95 HG2 MET 11 1HG MET 11 -7.889 5.448 -2.587 96 HG3 MET 11 2HG MET 11 -6.373 5.754 -1.736 97 HE1 MET 11 3HE MET 11 -9.579 7.121 -1.120 98 HE2 MET 11 1HE MET 11 -8.701 8.319 -0.172 99 HE3 MET 11 2HE MET 11 -8.159 6.637 -0.195 Start of MODEL 38 1 H1 ARG 1 1H ARG 1 0.270 -10.994 4.659 2 H2 ARG 1 2H ARG 1 1.875 -11.165 5.189 3 H3 ARG 1 3H ARG 1 1.541 -10.384 3.717 4 HA ARG 1 HA ARG 1 0.545 -9.387 6.308 5 HB2 ARG 1 1HB ARG 1 2.538 -7.681 5.831 6 HB3 ARG 1 2HB ARG 1 2.839 -9.192 6.684 7 HG2 ARG 1 1HG ARG 1 3.608 -10.259 4.660 8 HG3 ARG 1 2HG ARG 1 3.117 -8.874 3.685 9 HD2 ARG 1 1HD ARG 1 4.801 -7.480 4.635 10 HD3 ARG 1 2HD ARG 1 5.130 -8.634 5.924 11 HE ARG 1 HE ARG 1 6.543 -9.749 4.468 12 HH11 ARG 1 1HH1 ARG 1 4.333 -7.737 2.727 13 HH12 ARG 1 2HH1 ARG 1 5.083 -8.008 1.188 14 HH21 ARG 1 1HH2 ARG 1 7.532 -10.109 2.457 15 HH22 ARG 1 2HH2 ARG 1 6.895 -9.353 1.036 16 HA PRO 2 HA PRO 2 -1.681 -6.528 3.746 17 HB2 PRO 2 1HB PRO 2 -0.464 -4.156 5.090 18 HB3 PRO 2 2HB PRO 2 -2.171 -4.623 4.959 19 HG2 PRO 2 1HG PRO 2 -0.839 -4.866 7.257 20 HG3 PRO 2 2HG PRO 2 -2.053 -6.059 6.760 21 HD2 PRO 2 1HD PRO 2 0.940 -6.265 6.669 22 HD3 PRO 2 2HD PRO 2 -0.267 -7.501 7.087 23 H LYS 3 H LYS 3 -1.471 -5.370 1.838 24 HA LYS 3 HA LYS 3 0.922 -5.485 0.436 25 HB2 LYS 3 1HB LYS 3 -1.484 -3.724 0.001 26 HB3 LYS 3 2HB LYS 3 -0.221 -3.991 -1.195 27 HG2 LYS 3 1HG LYS 3 -1.745 -6.278 0.065 28 HG3 LYS 3 2HG LYS 3 -2.328 -5.458 -1.383 29 HD2 LYS 3 1HD LYS 3 0.029 -5.944 -2.364 30 HD3 LYS 3 2HD LYS 3 0.189 -7.093 -1.038 31 HE2 LYS 3 1HE LYS 3 -2.005 -8.112 -1.789 32 HE3 LYS 3 2HE LYS 3 -1.897 -7.097 -3.228 33 HZ1 LYS 3 3HZ LYS 3 -0.573 -8.612 -4.114 34 HZ2 LYS 3 1HZ LYS 3 -0.585 -9.531 -2.686 35 HZ3 LYS 3 2HZ LYS 3 0.577 -8.314 -2.899 36 HA PRO 4 HA PRO 4 2.766 -1.942 2.646 37 HB2 PRO 4 1HB PRO 4 5.298 -2.106 1.655 38 HB3 PRO 4 2HB PRO 4 4.672 -3.225 2.884 39 HG2 PRO 4 1HG PRO 4 4.879 -3.605 -0.078 40 HG3 PRO 4 2HG PRO 4 5.340 -4.714 1.233 41 HD2 PRO 4 1HD PRO 4 3.005 -4.971 -0.108 42 HD3 PRO 4 2HD PRO 4 3.138 -5.391 1.613 43 H GLN 5 H GLN 5 3.758 -2.284 -0.775 44 HA GLN 5 HA GLN 5 4.394 0.380 -1.187 45 HB2 GLN 5 1HB GLN 5 4.224 -0.082 -3.593 46 HB3 GLN 5 2HB GLN 5 5.086 -1.353 -2.731 47 HG2 GLN 5 1HG GLN 5 2.165 -1.472 -3.539 48 HG3 GLN 5 2HG GLN 5 3.484 -2.265 -4.384 49 HE21 GLN 5 2HE2 GLN 5 1.249 -2.583 -1.791 50 HE22 GLN 5 1HE2 GLN 5 1.892 -4.016 -1.130 51 H GLN 6 H GLN 6 1.206 -1.156 -1.752 52 HA GLN 6 HA GLN 6 0.077 1.256 -2.800 53 HB2 GLN 6 1HB GLN 6 -2.055 0.114 -2.695 54 HB3 GLN 6 2HB GLN 6 -0.830 -0.991 -3.314 55 HG2 GLN 6 1HG GLN 6 -1.965 -2.298 -1.737 56 HG3 GLN 6 2HG GLN 6 -0.563 -1.728 -0.833 57 HE21 GLN 6 2HE2 GLN 6 -1.296 -1.337 1.265 58 HE22 GLN 6 1HE2 GLN 6 -2.701 -0.459 1.650 59 H PHE 7 H PHE 7 0.758 0.160 0.365 60 HA PHE 7 HA PHE 7 -1.299 1.437 1.809 61 HB2 PHE 7 1HB PHE 7 0.278 -0.257 2.752 62 HB3 PHE 7 2HB PHE 7 1.538 0.978 2.743 63 HD1 PHE 7 HD1 PHE 7 -1.903 0.265 4.017 64 HD2 PHE 7 HD2 PHE 7 1.713 2.533 4.515 65 HE1 PHE 7 HE1 PHE 7 -2.754 1.147 6.172 66 HE2 PHE 7 HE2 PHE 7 0.862 3.413 6.671 67 HZ PHE 7 HZ PHE 7 -1.371 2.721 7.500 68 H PHE 8 H PHE 8 1.730 2.642 0.487 69 HA PHE 8 HA PHE 8 1.934 5.041 1.916 70 HB2 PHE 8 1HB PHE 8 2.790 4.284 -0.873 71 HB3 PHE 8 2HB PHE 8 3.162 5.854 -0.162 72 HD1 PHE 8 HD1 PHE 8 3.728 2.215 0.083 73 HD2 PHE 8 HD2 PHE 8 4.767 6.078 1.642 74 HE1 PHE 8 HE1 PHE 8 5.663 1.214 1.271 75 HE2 PHE 8 HE2 PHE 8 6.699 5.079 2.832 76 HZ PHE 8 HZ PHE 8 7.148 2.647 2.647 77 H GLY 9 H GLY 9 0.234 4.383 -1.148 78 HA2 GLY 9 1HA GLY 9 -1.966 5.916 -0.781 79 HA3 GLY 9 2HA GLY 9 -0.760 7.101 -1.267 80 H LEU 10 H LEU 10 -2.344 4.092 -2.269 81 HA LEU 10 HA LEU 10 -1.377 4.127 -4.947 82 HB2 LEU 10 1HB LEU 10 -2.229 2.078 -3.943 83 HB3 LEU 10 2HB LEU 10 -3.815 2.806 -3.726 84 HG LEU 10 HG LEU 10 -4.084 2.999 -6.162 85 HD11 LEU 10 1HD1 LEU 10 -1.238 2.000 -6.148 86 HD12 LEU 10 2HD1 LEU 10 -1.941 3.337 -7.058 87 HD13 LEU 10 3HD1 LEU 10 -2.284 1.676 -7.532 88 HD21 LEU 10 3HD2 LEU 10 -3.131 0.213 -5.450 89 HD22 LEU 10 1HD2 LEU 10 -4.354 0.653 -6.641 90 HD23 LEU 10 2HD2 LEU 10 -4.676 0.880 -4.922 91 H MET 11 H MET 11 -4.821 4.224 -4.261 92 HA MET 11 HA MET 11 -5.402 5.888 -6.485 93 HB2 MET 11 1HB MET 11 -7.035 5.053 -4.082 94 HB3 MET 11 2HB MET 11 -7.691 6.006 -5.414 95 HG2 MET 11 1HG MET 11 -7.120 4.234 -7.003 96 HG3 MET 11 2HG MET 11 -6.369 3.294 -5.715 97 HE1 MET 11 3HE MET 11 -9.604 5.284 -6.534 98 HE2 MET 11 1HE MET 11 -10.804 3.998 -6.558 99 HE3 MET 11 2HE MET 11 -9.468 3.987 -7.716 Start of MODEL 39 1 H1 ARG 1 1H ARG 1 -2.185 -7.261 6.094 2 H2 ARG 1 2H ARG 1 -1.352 -6.896 7.530 3 H3 ARG 1 3H ARG 1 -1.817 -8.495 7.198 4 HA ARG 1 HA ARG 1 0.619 -7.441 6.683 5 HB2 ARG 1 1HB ARG 1 -0.905 -9.789 5.545 6 HB3 ARG 1 2HB ARG 1 0.791 -9.509 5.149 7 HG2 ARG 1 1HG ARG 1 1.363 -9.546 7.547 8 HG3 ARG 1 2HG ARG 1 -0.331 -9.818 7.951 9 HD2 ARG 1 1HD ARG 1 0.823 -11.957 7.963 10 HD3 ARG 1 2HD ARG 1 -0.273 -11.910 6.584 11 HE ARG 1 HE ARG 1 2.322 -10.988 5.844 12 HH11 ARG 1 1HH1 ARG 1 0.498 -13.821 6.638 13 HH12 ARG 1 2HH1 ARG 1 1.460 -14.880 5.660 14 HH21 ARG 1 1HH2 ARG 1 3.581 -12.369 4.559 15 HH22 ARG 1 2HH2 ARG 1 3.202 -14.058 4.479 16 HA PRO 2 HA PRO 2 -1.293 -5.500 2.772 17 HB2 PRO 2 1HB PRO 2 -0.602 -2.887 3.392 18 HB3 PRO 2 2HB PRO 2 -2.173 -3.616 3.774 19 HG2 PRO 2 1HG PRO 2 0.209 -3.231 5.536 20 HG3 PRO 2 2HG PRO 2 -1.513 -3.010 5.904 21 HD2 PRO 2 1HD PRO 2 -0.163 -5.226 6.696 22 HD3 PRO 2 2HD PRO 2 -1.877 -5.292 6.227 23 H LYS 3 H LYS 3 -0.061 -4.978 0.977 24 HA LYS 3 HA LYS 3 2.669 -5.661 0.996 25 HB2 LYS 3 1HB LYS 3 1.347 -3.998 -1.142 26 HB3 LYS 3 2HB LYS 3 2.652 -5.171 -1.316 27 HG2 LYS 3 1HG LYS 3 0.799 -6.830 -0.281 28 HG3 LYS 3 2HG LYS 3 -0.294 -5.641 -0.993 29 HD2 LYS 3 1HD LYS 3 0.814 -5.924 -3.177 30 HD3 LYS 3 2HD LYS 3 1.922 -7.097 -2.461 31 HE2 LYS 3 1HE LYS 3 -1.070 -7.475 -2.304 32 HE3 LYS 3 2HE LYS 3 -0.151 -8.024 -3.705 33 HZ1 LYS 3 3HZ LYS 3 1.127 -8.792 -1.291 34 HZ2 LYS 3 1HZ LYS 3 0.581 -9.764 -2.574 35 HZ3 LYS 3 2HZ LYS 3 -0.477 -9.351 -1.315 36 HA PRO 4 HA PRO 4 4.537 -1.827 2.254 37 HB2 PRO 4 1HB PRO 4 6.966 -1.979 0.966 38 HB3 PRO 4 2HB PRO 4 6.566 -2.942 2.403 39 HG2 PRO 4 1HG PRO 4 6.467 -3.725 -0.487 40 HG3 PRO 4 2HG PRO 4 7.101 -4.632 0.904 41 HD2 PRO 4 1HD PRO 4 4.658 -5.162 -0.125 42 HD3 PRO 4 2HD PRO 4 4.975 -5.288 1.619 43 H GLN 5 H GLN 5 4.070 -2.584 -1.088 44 HA GLN 5 HA GLN 5 4.980 -0.226 -2.292 45 HB2 GLN 5 1HB GLN 5 2.781 -2.178 -2.965 46 HB3 GLN 5 2HB GLN 5 3.033 -0.738 -3.949 47 HG2 GLN 5 1HG GLN 5 4.282 -2.549 -4.937 48 HG3 GLN 5 2HG GLN 5 5.432 -1.424 -4.220 49 HE21 GLN 5 2HE2 GLN 5 3.432 -3.766 -2.418 50 HE22 GLN 5 1HE2 GLN 5 4.747 -4.693 -1.854 51 H GLN 6 H GLN 6 3.016 1.124 -3.446 52 HA GLN 6 HA GLN 6 1.987 2.746 -1.330 53 HB2 GLN 6 1HB GLN 6 1.167 2.774 -4.240 54 HB3 GLN 6 2HB GLN 6 1.114 4.114 -3.094 55 HG2 GLN 6 1HG GLN 6 3.571 2.766 -4.242 56 HG3 GLN 6 2HG GLN 6 3.066 4.436 -4.474 57 HE21 GLN 6 2HE2 GLN 6 4.127 2.149 -1.919 58 HE22 GLN 6 1HE2 GLN 6 4.831 3.341 -0.923 59 H PHE 7 H PHE 7 1.163 -0.022 -1.202 60 HA PHE 7 HA PHE 7 -1.541 -0.246 -2.066 61 HB2 PHE 7 1HB PHE 7 -0.057 -2.203 -1.699 62 HB3 PHE 7 2HB PHE 7 -0.071 -1.854 0.032 63 HD1 PHE 7 HD1 PHE 7 -2.290 -2.644 -2.866 64 HD2 PHE 7 HD2 PHE 7 -1.855 -2.584 1.407 65 HE1 PHE 7 HE1 PHE 7 -4.421 -3.889 -2.633 66 HE2 PHE 7 HE2 PHE 7 -3.986 -3.828 1.642 67 HZ PHE 7 HZ PHE 7 -5.270 -4.482 -0.378 68 H PHE 8 H PHE 8 -0.131 1.553 0.327 69 HA PHE 8 HA PHE 8 -1.818 1.228 2.545 70 HB2 PHE 8 1HB PHE 8 -0.421 3.698 1.506 71 HB3 PHE 8 2HB PHE 8 -1.206 3.593 3.080 72 HD1 PHE 8 HD1 PHE 8 -0.366 1.957 4.789 73 HD2 PHE 8 HD2 PHE 8 1.719 2.708 1.110 74 HE1 PHE 8 HE1 PHE 8 1.685 0.931 5.739 75 HE2 PHE 8 HE2 PHE 8 3.769 1.687 2.060 76 HZ PHE 8 HZ PHE 8 3.751 0.798 4.375 77 H GLY 9 H GLY 9 -2.206 3.111 -0.398 78 HA2 GLY 9 1HA GLY 9 -4.780 3.064 -0.907 79 HA3 GLY 9 2HA GLY 9 -4.814 4.112 0.509 80 H LEU 10 H LEU 10 -1.918 4.708 -0.790 81 HA LEU 10 HA LEU 10 -2.666 7.263 -1.825 82 HB2 LEU 10 1HB LEU 10 -0.521 6.908 -0.709 83 HB3 LEU 10 2HB LEU 10 -0.037 5.778 -1.965 84 HG LEU 10 HG LEU 10 -0.193 7.606 -3.647 85 HD11 LEU 10 1HD1 LEU 10 -1.764 9.149 -2.827 86 HD12 LEU 10 2HD1 LEU 10 -0.240 9.980 -2.533 87 HD13 LEU 10 3HD1 LEU 10 -1.062 9.154 -1.209 88 HD21 LEU 10 3HD2 LEU 10 1.549 8.095 -1.217 89 HD22 LEU 10 1HD2 LEU 10 1.764 8.927 -2.757 90 HD23 LEU 10 2HD2 LEU 10 1.969 7.178 -2.665 91 H MET 11 H MET 11 -2.889 7.958 -3.880 92 HA MET 11 HA MET 11 -3.628 6.180 -5.917 93 HB2 MET 11 1HB MET 11 -2.698 9.054 -6.063 94 HB3 MET 11 2HB MET 11 -3.463 8.183 -7.392 95 HG2 MET 11 1HG MET 11 -5.448 7.770 -5.966 96 HG3 MET 11 2HG MET 11 -4.683 8.679 -4.661 97 HE1 MET 11 3HE MET 11 -6.865 8.683 -7.671 98 HE2 MET 11 1HE MET 11 -5.350 8.946 -8.529 99 HE3 MET 11 2HE MET 11 -6.592 10.204 -8.515 Start of MODEL 40 1 H1 ARG 1 1H ARG 1 -0.860 -10.501 7.399 2 H2 ARG 1 2H ARG 1 -1.284 -9.873 5.878 3 H3 ARG 1 3H ARG 1 -1.731 -9.050 7.297 4 HA ARG 1 HA ARG 1 0.204 -7.997 7.443 5 HB2 ARG 1 1HB ARG 1 1.338 -10.735 6.849 6 HB3 ARG 1 2HB ARG 1 2.372 -9.317 7.028 7 HG2 ARG 1 1HG ARG 1 1.439 -8.915 9.277 8 HG3 ARG 1 2HG ARG 1 0.396 -10.326 9.099 9 HD2 ARG 1 1HD ARG 1 3.398 -10.513 8.835 10 HD3 ARG 1 2HD ARG 1 2.584 -10.676 10.389 11 HE ARG 1 HE ARG 1 1.341 -12.415 8.558 12 HH11 ARG 1 1HH1 ARG 1 4.362 -11.919 10.168 13 HH12 ARG 1 2HH1 ARG 1 4.781 -13.600 10.200 14 HH21 ARG 1 1HH2 ARG 1 1.882 -14.624 8.597 15 HH22 ARG 1 2HH2 ARG 1 3.376 -15.132 9.312 16 HA PRO 2 HA PRO 2 -0.223 -7.695 2.797 17 HB2 PRO 2 1HB PRO 2 -0.694 -4.841 3.521 18 HB3 PRO 2 2HB PRO 2 -1.637 -5.901 2.456 19 HG2 PRO 2 1HG PRO 2 -2.531 -5.193 4.878 20 HG3 PRO 2 2HG PRO 2 -2.847 -6.802 4.201 21 HD2 PRO 2 1HD PRO 2 -0.840 -5.997 6.286 22 HD3 PRO 2 2HD PRO 2 -1.840 -7.464 6.195 23 H LYS 3 H LYS 3 1.358 -6.970 1.387 24 HA LYS 3 HA LYS 3 3.883 -6.285 2.506 25 HB2 LYS 3 1HB LYS 3 2.782 -6.931 -0.152 26 HB3 LYS 3 2HB LYS 3 4.182 -5.860 -0.201 27 HG2 LYS 3 1HG LYS 3 5.603 -7.465 0.755 28 HG3 LYS 3 2HG LYS 3 4.279 -8.332 1.531 29 HD2 LYS 3 1HD LYS 3 3.575 -9.293 -0.510 30 HD3 LYS 3 2HD LYS 3 4.569 -8.197 -1.464 31 HE2 LYS 3 1HE LYS 3 6.583 -9.272 -0.804 32 HE3 LYS 3 2HE LYS 3 5.788 -10.116 0.526 33 HZ1 LYS 3 3HZ LYS 3 6.276 -11.240 -1.821 34 HZ2 LYS 3 1HZ LYS 3 4.728 -10.613 -2.137 35 HZ3 LYS 3 2HZ LYS 3 4.960 -11.683 -0.843 36 HA PRO 4 HA PRO 4 3.759 -1.883 2.585 37 HB2 PRO 4 1HB PRO 4 6.293 -1.197 1.850 38 HB3 PRO 4 2HB PRO 4 5.931 -2.015 3.383 39 HG2 PRO 4 1HG PRO 4 6.824 -3.214 0.785 40 HG3 PRO 4 2HG PRO 4 7.492 -3.461 2.416 41 HD2 PRO 4 1HD PRO 4 5.790 -5.238 1.363 42 HD3 PRO 4 2HD PRO 4 5.690 -4.813 3.086 43 H GLN 5 H GLN 5 2.763 -2.974 0.039 44 HA GLN 5 HA GLN 5 3.939 -1.494 -2.098 45 HB2 GLN 5 1HB GLN 5 1.249 -2.808 -1.800 46 HB3 GLN 5 2HB GLN 5 1.818 -2.084 -3.293 47 HG2 GLN 5 1HG GLN 5 2.769 -4.088 -3.788 48 HG3 GLN 5 2HG GLN 5 3.962 -3.734 -2.542 49 HE21 GLN 5 2HE2 GLN 5 1.874 -3.898 -0.365 50 HE22 GLN 5 1HE2 GLN 5 1.579 -5.561 -0.166 51 H GLN 6 H GLN 6 1.915 -0.345 -3.411 52 HA GLN 6 HA GLN 6 1.768 2.235 -2.240 53 HB2 GLN 6 1HB GLN 6 0.443 0.989 -4.652 54 HB3 GLN 6 2HB GLN 6 0.346 2.701 -4.256 55 HG2 GLN 6 1HG GLN 6 2.197 1.815 -5.936 56 HG3 GLN 6 2HG GLN 6 2.578 3.096 -4.796 57 HE21 GLN 6 2HE2 GLN 6 3.461 2.105 -2.556 58 HE22 GLN 6 1HE2 GLN 6 4.591 0.846 -2.735 59 H PHE 7 H PHE 7 0.517 0.141 -0.634 60 HA PHE 7 HA PHE 7 -2.302 0.406 -0.848 61 HB2 PHE 7 1HB PHE 7 -1.270 -1.559 0.222 62 HB3 PHE 7 2HB PHE 7 -0.634 -0.520 1.496 63 HD1 PHE 7 HD1 PHE 7 -3.811 -1.604 -0.140 64 HD2 PHE 7 HD2 PHE 7 -1.965 0.041 3.374 65 HE1 PHE 7 HE1 PHE 7 -5.966 -1.783 1.077 66 HE2 PHE 7 HE2 PHE 7 -4.120 -0.141 4.590 67 HZ PHE 7 HZ PHE 7 -6.121 -1.050 3.440 68 H PHE 8 H PHE 8 0.130 2.389 0.372 69 HA PHE 8 HA PHE 8 -1.138 3.663 2.518 70 HB2 PHE 8 1HB PHE 8 1.208 4.039 2.015 71 HB3 PHE 8 2HB PHE 8 0.788 4.754 0.459 72 HD1 PHE 8 HD1 PHE 8 -0.509 6.865 0.369 73 HD2 PHE 8 HD2 PHE 8 1.069 5.311 4.038 74 HE1 PHE 8 HE1 PHE 8 -0.787 9.099 1.429 75 HE2 PHE 8 HE2 PHE 8 0.795 7.537 5.108 76 HZ PHE 8 HZ PHE 8 -0.135 9.431 3.801 77 H GLY 9 H GLY 9 -1.205 4.425 -0.956 78 HA2 GLY 9 1HA GLY 9 -3.737 5.072 -1.409 79 HA3 GLY 9 2HA GLY 9 -3.227 6.489 -0.494 80 H LEU 10 H LEU 10 -2.651 4.618 -3.433 81 HA LEU 10 HA LEU 10 -0.724 6.315 -4.597 82 HB2 LEU 10 1HB LEU 10 -1.402 5.267 -6.741 83 HB3 LEU 10 2HB LEU 10 -1.105 4.089 -5.465 84 HG LEU 10 HG LEU 10 -3.798 4.570 -5.099 85 HD11 LEU 10 1HD1 LEU 10 -3.470 4.459 -8.102 86 HD12 LEU 10 2HD1 LEU 10 -3.676 5.987 -7.250 87 HD13 LEU 10 3HD1 LEU 10 -4.936 4.758 -7.171 88 HD21 LEU 10 3HD2 LEU 10 -4.130 2.439 -6.457 89 HD22 LEU 10 1HD2 LEU 10 -2.919 2.340 -5.178 90 HD23 LEU 10 2HD2 LEU 10 -2.414 2.528 -6.857 91 H MET 11 H MET 11 -4.263 6.321 -4.725 92 HA MET 11 HA MET 11 -4.621 8.319 -6.653 93 HB2 MET 11 1HB MET 11 -6.810 8.733 -5.428 94 HB3 MET 11 2HB MET 11 -6.528 7.071 -5.950 95 HG2 MET 11 1HG MET 11 -5.763 6.461 -3.709 96 HG3 MET 11 2HG MET 11 -5.929 8.134 -3.171 97 HE1 MET 11 3HE MET 11 -7.586 7.806 -1.218 98 HE2 MET 11 1HE MET 11 -7.116 6.127 -1.469 99 HE3 MET 11 2HE MET 11 -8.818 6.549 -1.242