*HEADER ANTIMICROBIAL PROTEIN, CELL ADHESION INH26-OCT-10 SMS21000 *TITLE LASSO PEPTIDE BASED INTEGRIN INHIBITOR: MICROCIN J25 VARIANT WITH RGD *TITLE 2 SUBSTITUTION OF GLY12-ILE13-GLY14 *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: MICROCIN J25; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: MCCJ25; *COMPND 5 ENGINEERED: YES; *COMPND 6 OTHER_DETAILS: MCCJ25 HOMOLOGUE, WITH RGD AT POSITIONS 12-14 *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; *SOURCE 4 ORGANISM_TAXID: 562; *SOURCE 5 OTHER_DETAILS: PRODUCTION DEPENDENT ON PRESENCE OF PTUC202 PLASMID *SOURCE 6 CONTAINING THE RGD MUTATION WITHIN THE MICROCIN J25 PRECURSOR GENE *SOURCE 7 MCJA. *KEYWDS LASSO PEPTIDE, MICROCIN J25, EPITOPE GRAFTING, PEPTIDE SCAFFOLD, *KEYWDS 2 INTEGRIN INHIBITOR, ANGIOGENESIS, ANTIMICROBIAL PROTEIN, CELL *KEYWDS 3 ADHESION INHIBITOR *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR T.A.KNAPPE, U.LINNE, X.XIE, M.A.MARAHIEL 3 ALA PHI -150.0 -90.0 5 HIS PHI -150.0 -90.0 6 VAL PHI -150.0 -90.0 8 GLU PHI -150.0 -90.0 10 PHE PHI -150.0 -90.0 11 VAL PHI -150.0 -90.0 12 ARG PHI -150.0 -90.0 13 GLY PHI -150.0 -90.0 14 ASP PHI -150.0 -90.0 15 THR PHI -150.0 -90.0 17 ILE PHI -150.0 -90.0 18 SER PHI -150.0 -90.0 19 PHE PHI -150.0 -90.0 20 TYR PHI -150.0 -90.0 5 HIS CHI1 -90.0 -30.0 9 TYR CHI1 30.0 90.0 10 PHE CHI1 -90.0 -30.0 14 ASP CHI1 140.0 180.0 18 SER CHI1 30.0 90.0 # # DYANA Upper Limit File for molecule named: mcj.upl # created on July 12 2010; # based on NOESY 250 ms in CD3OD at 298 K # Atom names according to the convention of cyana.lib 1 GLY H 2 GLY H 2.50 1 GLY H 8 GLU HB2 3.30 1 GLY H 8 GLU HB3 3.00 1 GLY H 8 GLU HG2 2.80 1 GLY H 8 GLU HG3 2.80 1 GLY H 8 GLU QG 2.80 # Manual Input for proper geometry # of side-chain/backbone peptide bond 1 GLY N 8 GLU CD 1.33 1 GLY N 8 GLU OE1 2.26 1 GLY N 8 GLU CG 2.41 1 GLY H 8 GLU CD 2.06 1 GLY CA 8 GLU CD 2.42 1 GLY H 1 GLY CA 2.09 1 GLY CA 8 GLU OE1 2.78 1 GLY H 8 GLU OE1 3.17 # END Manual Input 1 GLY H 9 TYR HD1 2.50 1 GLY HA2 9 TYR HE1 3.30 1 GLY H 18 SER HB2 3.00 1 GLY H 18 SER HB3 3.50 2 GLY H 3 ALA H 3.30 2 GLY H 18 SER HB2 3.50 2 GLY H 18 SER HB3 3.50 2 GLY H 19 PHE H 2.50 2 GLY HA2 3 ALA H 2.50 2 GLY HA3 3 ALA H 2.50 3 ALA HA 4 GLY H 2.30 3 ALA HA 19 PHE HB2 3.00 3 ALA HA 19 PHE HB3 3.00 3 ALA HA 19 PHE QB 3.00 3 ALA HA 19 PHE QD 4.50 4 GLY H 19 PHE HB2 3.00 4 GLY H 19 PHE HB3 3.00 4 GLY H 19 PHE QB 3.00 4 GLY HA3 5 HIS H 2.50 4 GLY HA2 5 HIS H 2.50 4 GLY HA3 19 PHE HB2 4.00 4 GLY HA3 19 PHE HB3 4.00 4 GLY HA2 19 PHE HB2 4.00 4 GLY HA2 19 PHE HB3 4.00 5 HIS H 5 HIS HB2 3.00 5 HIS H 5 HIS HB3 3.50 5 HIS HA 5 HIS HB2 3.00 5 HIS H 6 VAL H 2.50 5 HIS HB2 6 VAL H 3.50 5 HIS HB3 6 VAL H 3.50 5 HIS HA 19 PHE QD 4.50 6 VAL H 19 PHE QB 3.50 6 VAL H 19 PHE QD 4.50 6 VAL H 20 TYR H 2.50 6 VAL HA 7 PRO HD2 2.30 6 VAL HA 7 PRO HD3 2.30 6 VAL HB 20 TYR H 3.50 6 VAL HB 20 TYR QE 4.50 6 VAL QQG 20 TYR QE 5.50 7 PRO HA 8 GLU H 2.30 7 PRO HB2 10 PHE HZ 2.80 7 PRO HG2 10 PHE HZ 2.30 7 PRO HB3 16 PRO HB3 3.00 7 PRO HB3 16 PRO HG3 2.80 7 PRO HA 19 PHE HA 2.50 7 PRO HA 19 PHE QD 4.00 7 PRO HB2 19 PHE QD 4.50 7 PRO HG2 19 PHE QD 4.50 7 PRO HD2 19 PHE QD 4.50 8 GLU H 9 TYR H 2.50 8 GLU H 19 PHE HA 2.30 8 GLU H 20 TYR H 3.50 8 GLU HA 20 TYR QD 4.50 8 GLU HA 20 TYR QE 4.50 8 GLU HB2 9 TYR H 3.00 8 GLU HB2 9 TYR HD1 2.00 8 GLU HB2 20 TYR QD 4.50 8 GLU HB3 9 TYR H 3.30 8 GLU HB3 20 TYR QD 4.50 8 GLU HG2 19 PHE HA 3.50 8 GLU HG2 20 TYR QD 4.50 8 GLU QB 20 TYR H 4.50 8 GLU HG3 19 PHE HA 3.50 8 GLU HG3 20 TYR QD 4.50 8 GLU QG 9 TYR H 4.00 8 GLU QG 19 PHE HA 3.50 8 GLU QG 20 TYR QD 4.50 9 TYR HA 10 PHE H 2.30 9 TYR HB2 10 PHE H 3.00 9 TYR HB3 10 PHE H 3.50 10 PHE HA 11 VAL H 2.30 10 PHE HB2 11 VAL H 2.80 10 PHE HB3 11 VAL H 3.30 10 PHE HA 16 PRO HA 2.00 10 PHE HD2 16 PRO HD3 2.50 10 PHE HE1 16 PRO HB3 4.30 10 PHE HE2 16 PRO HB3 3.50 10 PHE HE2 16 PRO HG3 3.00 10 PHE HA 17 ILE H 3.50 11 VAL H 12 ARG H 4.50 11 VAL HA 12 ARG H 2.50 11 VAL HB 12 ARG H 2.80 11 VAL QQG 12 ARG H 5.00 12 ARG H 13 GLY H 3.50 12 ARG H 15 THR H 5.50 12 ARG HA 13 GLY H 2.50 13 GLY H 14 ASP H 2.80 13 GLY HA3 14 ASP H 2.30 14 ASP H 15 THR H 2.50 15 THR HA 16 PRO HD3 2.30 15 THR HA 16 PRO HD2 2.30 16 PRO HA 17 ILE H 2.00 16 PRO HB2 19 PHE QE 4.50 16 PRO HB3 17 ILE H 3.00 16 PRO HB3 19 PHE QE 4.50 16 PRO HG2 19 PHE QE 4.50 16 PRO HG3 19 PHE QE 4.30 17 ILE H 18 SER H 2.30 17 ILE HA 18 SER H 2.30 17 ILE QG2 18 SER H 4.00 17 ILE QG2 19 PHE QE 5.00 17 ILE QG1 18 SER H 4.00 18 SER HA 19 PHE H 2.50 18 SER HA 19 PHE QD 4.00 18 SER HB2 19 PHE H 2.30 18 SER HB2 19 PHE QD 4.50 18 SER HB3 19 PHE H 2.80 19 PHE HA 20 TYR H 2.30 19 PHE HB2 20 TYR H 2.50 19 PHE HB3 20 TYR H 2.50 20 TYR HA 21 GLY H 2.30 20 TYR HB2 21 GLY H 2.50 20 TYR HB3 21 GLY H 2.50 20 TYR QD 21 GLY H 4.50 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLY 1 H GLY 1 2.220 0.071 0.599 2 HA2 GLY 1 HA3 GLY 1 2.839 -0.158 -1.625 3 HA3 GLY 1 HA2 GLY 1 1.288 -0.973 -1.910 4 H GLY 2 H GLY 2 1.443 2.406 -0.536 5 HA2 GLY 2 HA3 GLY 2 1.349 3.711 -3.102 6 HA3 GLY 2 HA2 GLY 2 -0.302 3.410 -2.483 7 H ALA 3 H ALA 3 -0.814 5.703 -1.984 8 HA ALA 3 HA ALA 3 0.698 6.770 0.358 9 HB1 ALA 3 HB1 ALA 3 1.072 8.942 -0.791 10 HB2 ALA 3 HB2 ALA 3 1.884 7.621 -1.680 11 HB3 ALA 3 HB3 ALA 3 0.338 8.286 -2.288 12 H GLY 4 H GLY 4 -1.864 5.632 0.466 13 HA2 GLY 4 HA3 GLY 4 -3.810 7.874 0.321 14 HA3 GLY 4 HA2 GLY 4 -4.140 6.164 0.640 15 H HIS 5 H HIS 5 -5.256 6.455 2.682 16 HA HIS 5 HA HIS 5 -4.008 8.235 4.700 17 HB2 HIS 5 HB2 HIS 5 -6.769 7.003 4.356 18 HB3 HIS 5 HB3 HIS 5 -6.187 7.221 6.010 19 HD1 HIS 5 HD1 HIS 5 -5.950 9.467 2.944 20 HD2 HIS 5 HD2 HIS 5 -7.069 9.452 6.998 21 HE1 HIS 5 HE1 HIS 5 -6.660 11.844 3.473 22 H VAL 6 H VAL 6 -4.621 4.640 4.304 23 HA VAL 6 HA VAL 6 -3.888 4.375 7.165 24 HB VAL 6 HB VAL 6 -5.017 2.376 5.178 25 HG11 VAL 6 HG11 VAL 6 -5.536 0.945 7.146 26 HG12 VAL 6 HG12 VAL 6 -3.782 1.237 7.076 27 HG13 VAL 6 HG13 VAL 6 -4.802 2.133 8.243 28 HG21 VAL 6 HG21 VAL 6 -7.187 2.715 6.391 29 HG22 VAL 6 HG22 VAL 6 -6.426 3.988 7.388 30 HG23 VAL 6 HG23 VAL 6 -6.640 4.226 5.633 31 HA PRO 7 HA PRO 7 0.181 3.144 5.626 32 HB2 PRO 7 HB2 PRO 7 1.289 1.795 7.781 33 HB3 PRO 7 HB3 PRO 7 1.067 3.568 7.701 34 HG2 PRO 7 HG2 PRO 7 -0.850 1.562 8.959 35 HG3 PRO 7 HG3 PRO 7 -0.171 3.038 9.725 36 HD2 PRO 7 HD2 PRO 7 -2.643 3.101 8.651 37 HD3 PRO 7 HD3 PRO 7 -1.546 4.487 8.300 38 H GLU 8 H GLU 8 1.069 1.271 4.441 39 HA GLU 8 HA GLU 8 -0.701 -1.107 4.407 40 HB2 GLU 8 HB2 GLU 8 1.804 -0.500 2.767 41 HB3 GLU 8 HB3 GLU 8 0.748 -1.924 2.559 42 HG2 GLU 8 HG2 GLU 8 -1.172 -0.441 2.025 43 HG3 GLU 8 HG3 GLU 8 -0.120 0.989 2.172 44 H TYR 9 H TYR 9 2.866 -0.315 4.940 45 HA TYR 9 HA TYR 9 3.052 -2.843 6.550 46 HB2 TYR 9 HB2 TYR 9 5.071 -1.734 4.505 47 HB3 TYR 9 HB3 TYR 9 5.222 -3.267 5.387 48 HD1 TYR 9 HD2 TYR 9 3.285 -5.017 5.083 49 HD2 TYR 9 HD1 TYR 9 4.033 -1.810 2.321 50 HE1 TYR 9 HE2 TYR 9 2.029 -6.221 3.325 51 HE2 TYR 9 HE1 TYR 9 2.729 -2.969 0.598 52 HH TYR 9 HH TYR 9 1.445 -4.916 0.056 53 H PHE 10 H PHE 10 5.281 -2.797 7.787 54 HA PHE 10 HA PHE 10 5.964 0.006 8.592 55 HB2 PHE 10 HB2 PHE 10 5.154 -2.365 10.382 56 HB3 PHE 10 HB3 PHE 10 6.009 -0.949 11.007 57 HD1 PHE 10 HD1 PHE 10 2.813 -2.053 9.376 58 HD2 PHE 10 HD2 PHE 10 4.908 1.267 11.131 59 HE1 PHE 10 HE1 PHE 10 0.658 -0.897 9.774 60 HE2 PHE 10 HE2 PHE 10 2.745 2.382 11.599 61 HZ PHE 10 HZ PHE 10 0.616 1.213 11.084 62 H VAL 11 H VAL 11 8.007 -0.078 10.041 63 HA VAL 11 HA VAL 11 9.954 -1.841 8.580 64 HB VAL 11 HB VAL 11 11.612 -0.166 8.977 65 HG11 VAL 11 HG11 VAL 11 10.031 0.503 7.205 66 HG12 VAL 11 HG12 VAL 11 8.984 1.332 8.383 67 HG13 VAL 11 HG13 VAL 11 10.628 1.934 8.099 68 HG21 VAL 11 HG21 VAL 11 11.323 0.321 11.373 69 HG22 VAL 11 HG22 VAL 11 11.236 1.840 10.467 70 HG23 VAL 11 HG23 VAL 11 9.744 1.069 11.074 71 H ARG 12 H ARG 12 12.063 -1.952 10.466 72 HA ARG 12 HA ARG 12 10.816 -3.657 12.499 73 HB2 ARG 12 HB2 ARG 12 12.990 -4.133 11.228 74 HB3 ARG 12 HB3 ARG 12 13.789 -2.924 12.260 75 HG2 ARG 12 HG2 ARG 12 13.071 -4.309 14.305 76 HG3 ARG 12 HG3 ARG 12 12.267 -5.446 13.193 77 HD2 ARG 12 HD2 ARG 12 14.322 -6.496 13.709 78 HD3 ARG 12 HD3 ARG 12 14.530 -5.830 12.054 79 HE ARG 12 HE ARG 12 15.502 -3.937 14.007 80 HH11 ARG 12 HH11 ARG 12 16.332 -7.165 12.623 81 HH12 ARG 12 HH12 ARG 12 18.035 -6.968 13.008 82 HH21 ARG 12 HH21 ARG 12 17.702 -3.796 14.475 83 HH22 ARG 12 HH22 ARG 12 18.801 -5.105 14.034 84 H GLY 13 H GLY 13 9.498 -1.531 13.194 85 HA2 GLY 13 HA3 GLY 13 9.105 -0.342 15.155 86 HA3 GLY 13 HA2 GLY 13 10.703 -0.813 15.731 87 H ASP 14 H ASP 14 9.007 1.518 13.444 88 HA ASP 14 HA ASP 14 10.376 3.599 14.778 89 HB2 ASP 14 HB2 ASP 14 12.125 2.586 12.881 90 HB3 ASP 14 HB3 ASP 14 11.360 3.856 11.923 91 H THR 15 H THR 15 9.216 3.320 11.302 92 HA THR 15 HA THR 15 6.713 4.591 11.933 93 HB THR 15 HB THR 15 7.646 6.516 10.078 94 HG1 THR 15 HG1 THR 15 9.738 7.175 10.992 95 HG21 THR 15 HG21 THR 15 7.668 6.941 13.124 96 HG22 THR 15 HG22 THR 15 6.226 7.056 12.077 97 HG23 THR 15 HG23 THR 15 7.581 8.193 11.866 98 HA PRO 16 HA PRO 16 6.314 2.337 8.101 99 HB2 PRO 16 HB2 PRO 16 3.941 3.263 7.006 100 HB3 PRO 16 HB3 PRO 16 3.967 2.479 8.614 101 HG2 PRO 16 HG2 PRO 16 4.161 5.486 8.068 102 HG3 PRO 16 HG3 PRO 16 2.900 4.685 9.057 103 HD2 PRO 16 HD2 PRO 16 5.126 5.744 10.253 104 HD3 PRO 16 HD3 PRO 16 4.557 4.114 10.788 105 H ILE 17 H ILE 17 6.170 2.605 5.580 106 HA ILE 17 HA ILE 17 7.064 5.331 4.708 107 HB ILE 17 HB ILE 17 8.341 2.769 3.646 108 HG12 ILE 17 HG12 ILE 17 9.436 4.412 5.999 109 HG13 ILE 17 HG13 ILE 17 8.838 2.735 6.060 110 HG21 ILE 17 HG21 ILE 17 8.504 5.117 2.401 111 HG22 ILE 17 HG22 ILE 17 9.535 5.606 3.756 112 HG23 ILE 17 HG23 ILE 17 10.016 4.255 2.686 113 HD11 ILE 17 HD11 ILE 17 11.344 3.670 4.517 114 HD12 ILE 17 HD12 ILE 17 11.310 2.683 5.976 115 HD13 ILE 17 HD13 ILE 17 10.657 2.018 4.458 116 H SER 18 H SER 18 4.350 4.238 4.533 117 HA SER 18 HA SER 18 3.847 4.599 1.784 118 HB2 SER 18 HB2 SER 18 3.171 2.145 1.233 119 HB3 SER 18 HB3 SER 18 4.920 2.404 1.242 120 HG SER 18 HG SER 18 4.353 0.571 2.596 121 H PHE 19 H PHE 19 1.507 4.211 1.242 122 HA PHE 19 HA PHE 19 -0.180 3.210 3.434 123 HB2 PHE 19 HB2 PHE 19 -0.470 6.061 2.311 124 HB3 PHE 19 HB3 PHE 19 -1.517 5.335 3.535 125 HD1 PHE 19 HD1 PHE 19 1.968 6.511 2.764 126 HD2 PHE 19 HD2 PHE 19 -0.826 5.508 5.878 127 HE1 PHE 19 HE1 PHE 19 3.581 7.287 4.463 128 HE2 PHE 19 HE2 PHE 19 0.775 6.327 7.572 129 HZ PHE 19 HZ PHE 19 2.959 7.274 6.865 130 H TYR 20 H TYR 20 -2.673 3.480 2.654 131 HA TYR 20 HA TYR 20 -2.764 1.527 0.598 132 HB2 TYR 20 HB2 TYR 20 -4.933 3.455 1.630 133 HB3 TYR 20 HB3 TYR 20 -5.268 2.104 0.530 134 HD1 TYR 20 HD1 TYR 20 -2.769 1.023 2.972 135 HD2 TYR 20 HD2 TYR 20 -6.969 1.771 2.421 136 HE1 TYR 20 HE1 TYR 20 -3.276 -0.600 4.714 137 HE2 TYR 20 HE2 TYR 20 -7.477 0.152 4.213 138 HH TYR 20 HH TYR 20 -4.976 -1.676 5.991 139 H GLY 21 H GLY 21 -4.219 1.859 -1.567 140 HA2 GLY 21 HA3 GLY 21 -4.060 4.566 -2.650 141 HA3 GLY 21 HA2 GLY 21 -2.838 3.460 -3.347 Start of MODEL 2 1 H1 GLY 1 H GLY 1 2.348 -0.119 0.799 2 HA2 GLY 1 HA3 GLY 1 3.045 -0.410 -1.394 3 HA3 GLY 1 HA2 GLY 1 1.492 -1.210 -1.715 4 H GLY 2 H GLY 2 1.657 2.198 -0.450 5 HA2 GLY 2 HA3 GLY 2 1.665 3.414 -3.063 6 HA3 GLY 2 HA2 GLY 2 -0.008 3.194 -2.467 7 H ALA 3 H ALA 3 -0.422 5.531 -2.092 8 HA ALA 3 HA ALA 3 1.036 6.603 0.285 9 HB1 ALA 3 HB1 ALA 3 2.316 7.375 -1.730 10 HB2 ALA 3 HB2 ALA 3 0.811 8.066 -2.407 11 HB3 ALA 3 HB3 ALA 3 1.510 8.738 -0.899 12 H GLY 4 H GLY 4 -1.541 5.531 0.338 13 HA2 GLY 4 HA3 GLY 4 -3.437 7.795 0.024 14 HA3 GLY 4 HA2 GLY 4 -3.812 6.101 0.373 15 H HIS 5 H HIS 5 -4.958 6.328 2.379 16 HA HIS 5 HA HIS 5 -3.874 8.277 4.349 17 HB2 HIS 5 HB2 HIS 5 -6.602 7.278 3.666 18 HB3 HIS 5 HB3 HIS 5 -6.294 7.193 5.399 19 HD1 HIS 5 HD1 HIS 5 -5.978 9.375 6.650 20 HD2 HIS 5 HD2 HIS 5 -6.581 9.801 2.512 21 HE1 HIS 5 HE1 HIS 5 -6.469 11.826 6.285 22 H VAL 6 H VAL 6 -4.375 4.675 4.083 23 HA VAL 6 HA VAL 6 -3.842 4.526 7.016 24 HB VAL 6 HB VAL 6 -4.959 2.494 5.046 25 HG11 VAL 6 HG11 VAL 6 -5.601 1.149 7.024 26 HG12 VAL 6 HG12 VAL 6 -3.835 1.387 7.013 27 HG13 VAL 6 HG13 VAL 6 -4.870 2.345 8.120 28 HG21 VAL 6 HG21 VAL 6 -7.161 2.944 6.155 29 HG22 VAL 6 HG22 VAL 6 -6.404 4.228 7.142 30 HG23 VAL 6 HG23 VAL 6 -6.530 4.410 5.369 31 HA PRO 7 HA PRO 7 0.238 3.130 5.654 32 HB2 PRO 7 HB2 PRO 7 1.228 1.819 7.884 33 HB3 PRO 7 HB3 PRO 7 1.057 3.597 7.748 34 HG2 PRO 7 HG2 PRO 7 -0.950 1.673 8.992 35 HG3 PRO 7 HG3 PRO 7 -0.258 3.159 9.738 36 HD2 PRO 7 HD2 PRO 7 -2.694 3.252 8.579 37 HD3 PRO 7 HD3 PRO 7 -1.544 4.601 8.235 38 H GLU 8 H GLU 8 1.079 1.210 4.537 39 HA GLU 8 HA GLU 8 -0.743 -1.130 4.524 40 HB2 GLU 8 HB2 GLU 8 1.833 -0.627 2.958 41 HB3 GLU 8 HB3 GLU 8 0.752 -2.033 2.753 42 HG2 GLU 8 HG2 GLU 8 -1.112 -0.522 2.111 43 HG3 GLU 8 HG3 GLU 8 -0.030 0.888 2.249 44 H TYR 9 H TYR 9 2.783 -0.363 5.241 45 HA TYR 9 HA TYR 9 2.896 -2.894 6.855 46 HB2 TYR 9 HB2 TYR 9 5.009 -1.794 4.897 47 HB3 TYR 9 HB3 TYR 9 5.103 -3.333 5.779 48 HD1 TYR 9 HD2 TYR 9 3.149 -5.049 5.395 49 HD2 TYR 9 HD1 TYR 9 4.069 -1.848 2.670 50 HE1 TYR 9 HE2 TYR 9 1.992 -6.257 3.590 51 HE2 TYR 9 HE1 TYR 9 2.879 -3.045 0.868 52 HH TYR 9 HH TYR 9 1.386 -6.262 1.282 53 H PHE 10 H PHE 10 5.077 -2.859 8.171 54 HA PHE 10 HA PHE 10 5.802 -0.056 8.944 55 HB2 PHE 10 HB2 PHE 10 4.877 -2.362 10.758 56 HB3 PHE 10 HB3 PHE 10 5.748 -0.946 11.371 57 HD1 PHE 10 HD1 PHE 10 2.577 -2.031 9.692 58 HD2 PHE 10 HD2 PHE 10 4.709 1.304 11.376 59 HE1 PHE 10 HE1 PHE 10 0.444 -0.802 9.973 60 HE2 PHE 10 HE2 PHE 10 2.564 2.495 11.726 61 HZ PHE 10 HZ PHE 10 0.420 1.362 11.192 62 H VAL 11 H VAL 11 7.801 -0.179 10.459 63 HA VAL 11 HA VAL 11 9.735 -2.025 9.079 64 HB VAL 11 HB VAL 11 11.413 -0.362 9.421 65 HG11 VAL 11 HG11 VAL 11 8.818 1.161 8.748 66 HG12 VAL 11 HG12 VAL 11 10.480 1.716 8.465 67 HG13 VAL 11 HG13 VAL 11 9.863 0.269 7.614 68 HG21 VAL 11 HG21 VAL 11 11.107 0.221 11.798 69 HG22 VAL 11 HG22 VAL 11 11.068 1.705 10.834 70 HG23 VAL 11 HG23 VAL 11 9.549 0.993 11.444 71 H ARG 12 H ARG 12 11.801 -2.108 10.945 72 HA ARG 12 HA ARG 12 10.642 -3.672 13.136 73 HB2 ARG 12 HB2 ARG 12 13.491 -2.673 12.598 74 HB3 ARG 12 HB3 ARG 12 13.045 -3.758 13.934 75 HG2 ARG 12 HG2 ARG 12 12.352 -5.536 12.453 76 HG3 ARG 12 HG3 ARG 12 12.422 -4.512 11.002 77 HD2 ARG 12 HD2 ARG 12 14.870 -5.183 12.720 78 HD3 ARG 12 HD3 ARG 12 14.374 -6.098 11.253 79 HE ARG 12 HE ARG 12 14.537 -3.371 10.488 80 HH11 ARG 12 HH11 ARG 12 16.746 -5.991 11.600 81 HH12 ARG 12 HH12 ARG 12 18.104 -5.314 10.711 82 HH21 ARG 12 HH21 ARG 12 16.332 -2.588 9.386 83 HH22 ARG 12 HH22 ARG 12 17.880 -3.431 9.479 84 H GLY 13 H GLY 13 9.118 -1.709 13.733 85 HA2 GLY 13 HA3 GLY 13 8.606 -0.259 15.470 86 HA3 GLY 13 HA2 GLY 13 10.136 -0.759 16.202 87 H ASP 14 H ASP 14 8.705 1.561 13.749 88 HA ASP 14 HA ASP 14 10.101 3.613 15.116 89 HB2 ASP 14 HB2 ASP 14 11.890 2.490 13.354 90 HB3 ASP 14 HB3 ASP 14 11.209 3.723 12.290 91 H THR 15 H THR 15 9.065 3.271 11.607 92 HA THR 15 HA THR 15 6.581 4.643 12.103 93 HB THR 15 HB THR 15 7.618 6.465 10.216 94 HG1 THR 15 HG1 THR 15 9.703 7.102 11.154 95 HG21 THR 15 HG21 THR 15 7.554 8.209 11.937 96 HG22 THR 15 HG22 THR 15 7.591 7.010 13.248 97 HG23 THR 15 HG23 THR 15 6.170 7.111 12.170 98 HA PRO 16 HA PRO 16 6.242 2.244 8.353 99 HB2 PRO 16 HB2 PRO 16 3.937 3.197 7.147 100 HB3 PRO 16 HB3 PRO 16 3.888 2.469 8.783 101 HG2 PRO 16 HG2 PRO 16 4.187 5.445 8.134 102 HG3 PRO 16 HG3 PRO 16 2.873 4.713 9.111 103 HD2 PRO 16 HD2 PRO 16 5.080 5.759 10.348 104 HD3 PRO 16 HD3 PRO 16 4.452 4.161 10.913 105 H ILE 17 H ILE 17 6.200 2.421 5.824 106 HA ILE 17 HA ILE 17 7.165 5.095 4.877 107 HB ILE 17 HB ILE 17 8.476 2.490 3.975 108 HG12 ILE 17 HG12 ILE 17 9.489 4.243 6.294 109 HG13 ILE 17 HG13 ILE 17 8.875 2.574 6.412 110 HG21 ILE 17 HG21 ILE 17 8.678 4.768 2.637 111 HG22 ILE 17 HG22 ILE 17 9.658 5.335 4.001 112 HG23 ILE 17 HG23 ILE 17 10.185 3.933 3.021 113 HD11 ILE 17 HD11 ILE 17 11.350 2.518 6.428 114 HD12 ILE 17 HD12 ILE 17 10.751 1.774 4.922 115 HD13 ILE 17 HD13 ILE 17 11.443 3.427 4.921 116 H SER 18 H SER 18 4.479 4.122 4.628 117 HA SER 18 HA SER 18 4.050 4.427 1.897 118 HB2 SER 18 HB2 SER 18 3.324 1.977 1.304 119 HB3 SER 18 HB3 SER 18 5.050 2.302 1.225 120 HG SER 18 HG SER 18 3.768 1.100 3.494 121 H PHE 19 H PHE 19 1.727 4.081 1.270 122 HA PHE 19 HA PHE 19 -0.040 3.159 3.443 123 HB2 PHE 19 HB2 PHE 19 -0.221 5.977 2.223 124 HB3 PHE 19 HB3 PHE 19 -1.334 5.320 3.429 125 HD1 PHE 19 HD2 PHE 19 2.213 6.365 2.761 126 HD2 PHE 19 HD1 PHE 19 -0.730 5.536 5.790 127 HE1 PHE 19 HE2 PHE 19 3.778 7.153 4.500 128 HE2 PHE 19 HE1 PHE 19 0.828 6.359 7.522 129 HZ PHE 19 HZ PHE 19 3.061 7.235 6.874 130 H TYR 20 H TYR 20 -2.509 3.481 2.555 131 HA TYR 20 HA TYR 20 -2.587 1.463 0.549 132 HB2 TYR 20 HB2 TYR 20 -4.728 3.483 1.457 133 HB3 TYR 20 HB3 TYR 20 -5.065 2.114 0.381 134 HD1 TYR 20 HD2 TYR 20 -2.678 1.039 2.942 135 HD2 TYR 20 HD1 TYR 20 -6.835 1.872 2.223 136 HE1 TYR 20 HE2 TYR 20 -3.284 -0.518 4.713 137 HE2 TYR 20 HE1 TYR 20 -7.445 0.315 4.039 138 HH TYR 20 HH TYR 20 -5.050 -1.521 5.953 139 H GLY 21 H GLY 21 -3.983 1.805 -1.663 140 HA2 GLY 21 HA3 GLY 21 -3.153 4.421 -2.913 141 HA3 GLY 21 HA2 GLY 21 -2.836 2.850 -3.698 Start of MODEL 3 1 H1 GLY 1 H GLY 1 2.268 -0.028 0.705 2 HA2 GLY 1 HA3 GLY 1 2.907 -0.290 -1.511 3 HA3 GLY 1 HA2 GLY 1 1.362 -1.124 -1.789 4 H GLY 2 H GLY 2 1.695 2.297 -0.540 5 HA2 GLY 2 HA3 GLY 2 1.472 3.534 -3.104 6 HA3 GLY 2 HA2 GLY 2 -0.166 3.280 -2.431 7 H ALA 3 H ALA 3 -0.601 5.605 -2.035 8 HA ALA 3 HA ALA 3 0.909 6.676 0.305 9 HB1 ALA 3 HB1 ALA 3 1.383 8.810 -0.880 10 HB2 ALA 3 HB2 ALA 3 2.160 7.441 -1.728 11 HB3 ALA 3 HB3 ALA 3 0.647 8.146 -2.374 12 H GLY 4 H GLY 4 -1.696 5.627 0.394 13 HA2 GLY 4 HA3 GLY 4 -3.541 7.957 0.203 14 HA3 GLY 4 HA2 GLY 4 -3.956 6.263 0.518 15 H HIS 5 H HIS 5 -5.083 6.583 2.555 16 HA HIS 5 HA HIS 5 -3.778 8.294 4.590 17 HB2 HIS 5 HB2 HIS 5 -6.556 7.028 4.344 18 HB3 HIS 5 HB3 HIS 5 -5.900 7.397 5.947 19 HD1 HIS 5 HD1 HIS 5 -7.172 9.373 6.593 20 HD2 HIS 5 HD2 HIS 5 -5.424 9.716 2.782 21 HE1 HIS 5 HE1 HIS 5 -7.519 11.771 5.905 22 H VAL 6 H VAL 6 -4.612 4.731 4.229 23 HA VAL 6 HA VAL 6 -3.890 4.453 7.075 24 HB VAL 6 HB VAL 6 -5.012 2.455 5.083 25 HG11 VAL 6 HG11 VAL 6 -3.812 1.316 6.999 26 HG12 VAL 6 HG12 VAL 6 -4.843 2.221 8.155 27 HG13 VAL 6 HG13 VAL 6 -5.574 1.043 7.041 28 HG21 VAL 6 HG21 VAL 6 -6.609 4.333 5.518 29 HG22 VAL 6 HG22 VAL 6 -7.186 2.827 6.270 30 HG23 VAL 6 HG23 VAL 6 -6.424 4.093 7.278 31 HA PRO 7 HA PRO 7 0.207 3.151 5.655 32 HB2 PRO 7 HB2 PRO 7 1.231 1.824 7.857 33 HB3 PRO 7 HB3 PRO 7 1.034 3.602 7.749 34 HG2 PRO 7 HG2 PRO 7 -0.930 1.626 8.977 35 HG3 PRO 7 HG3 PRO 7 -0.256 3.108 9.744 36 HD2 PRO 7 HD2 PRO 7 -2.704 3.190 8.605 37 HD3 PRO 7 HD3 PRO 7 -1.572 4.557 8.272 38 H GLU 8 H GLU 8 1.076 1.256 4.513 39 HA GLU 8 HA GLU 8 -0.719 -1.108 4.487 40 HB2 GLU 8 HB2 GLU 8 1.817 -0.559 2.874 41 HB3 GLU 8 HB3 GLU 8 0.739 -1.969 2.685 42 HG2 GLU 8 HG2 GLU 8 -1.153 -0.460 2.114 43 HG3 GLU 8 HG3 GLU 8 -0.072 0.952 2.222 44 H TYR 9 H TYR 9 2.832 -0.331 5.101 45 HA TYR 9 HA TYR 9 2.965 -2.844 6.748 46 HB2 TYR 9 HB2 TYR 9 5.025 -1.790 4.712 47 HB3 TYR 9 HB3 TYR 9 5.145 -3.312 5.627 48 HD1 TYR 9 HD2 TYR 9 3.172 -5.031 5.356 49 HD2 TYR 9 HD1 TYR 9 4.043 -1.929 2.504 50 HE1 TYR 9 HE2 TYR 9 1.876 -6.240 3.629 51 HE2 TYR 9 HE1 TYR 9 2.717 -3.103 0.804 52 HH TYR 9 HH TYR 9 1.299 -4.972 0.343 53 H PHE 10 H PHE 10 5.150 -2.832 8.029 54 HA PHE 10 HA PHE 10 5.877 -0.034 8.826 55 HB2 PHE 10 HB2 PHE 10 4.989 -2.375 10.612 56 HB3 PHE 10 HB3 PHE 10 5.850 -0.959 11.240 57 HD1 PHE 10 HD1 PHE 10 2.675 -2.057 9.575 58 HD2 PHE 10 HD2 PHE 10 4.785 1.275 11.297 59 HE1 PHE 10 HE1 PHE 10 0.529 -0.861 9.903 60 HE2 PHE 10 HE2 PHE 10 2.630 2.437 11.683 61 HZ PHE 10 HZ PHE 10 0.494 1.290 11.146 62 H VAL 11 H VAL 11 7.893 -0.156 10.311 63 HA VAL 11 HA VAL 11 9.819 -2.036 8.965 64 HB VAL 11 HB VAL 11 11.516 -0.402 9.317 65 HG11 VAL 11 HG11 VAL 11 10.646 1.674 8.326 66 HG12 VAL 11 HG12 VAL 11 9.963 0.245 7.496 67 HG13 VAL 11 HG13 VAL 11 8.964 1.192 8.630 68 HG21 VAL 11 HG21 VAL 11 9.655 1.005 11.304 69 HG22 VAL 11 HG22 VAL 11 11.191 0.202 11.686 70 HG23 VAL 11 HG23 VAL 11 11.198 1.676 10.706 71 H ARG 12 H ARG 12 11.862 -2.120 10.903 72 HA ARG 12 HA ARG 12 10.597 -3.675 13.044 73 HB2 ARG 12 HB2 ARG 12 13.492 -2.733 12.688 74 HB3 ARG 12 HB3 ARG 12 12.915 -3.857 13.944 75 HG2 ARG 12 HG2 ARG 12 12.200 -5.504 12.234 76 HG3 ARG 12 HG3 ARG 12 12.693 -4.427 10.905 77 HD2 ARG 12 HD2 ARG 12 14.574 -5.528 13.051 78 HD3 ARG 12 HD3 ARG 12 14.389 -6.223 11.402 79 HE ARG 12 HE ARG 12 15.013 -3.505 11.004 80 HH11 ARG 12 HH11 ARG 12 16.601 -6.396 12.462 81 HH12 ARG 12 HH12 ARG 12 18.207 -5.759 12.134 82 HH21 ARG 12 HH21 ARG 12 17.106 -2.787 10.626 83 HH22 ARG 12 HH22 ARG 12 18.493 -3.768 11.103 84 H GLY 13 H GLY 13 9.105 -1.661 13.597 85 HA2 GLY 13 HA3 GLY 13 8.591 -0.204 15.332 86 HA3 GLY 13 HA2 GLY 13 10.091 -0.741 16.096 87 H ASP 14 H ASP 14 8.774 1.599 13.603 88 HA ASP 14 HA ASP 14 10.211 3.622 15.001 89 HB2 ASP 14 HB2 ASP 14 12.011 2.516 13.320 90 HB3 ASP 14 HB3 ASP 14 11.287 3.621 12.146 91 H THR 15 H THR 15 9.107 3.265 11.514 92 HA THR 15 HA THR 15 6.646 4.642 12.028 93 HB THR 15 HB THR 15 7.630 6.493 10.132 94 HG1 THR 15 HG1 THR 15 9.844 5.810 10.618 95 HG21 THR 15 HG21 THR 15 7.574 8.223 11.849 96 HG22 THR 15 HG22 THR 15 7.606 7.026 13.161 97 HG23 THR 15 HG23 THR 15 6.191 7.115 12.074 98 HA PRO 16 HA PRO 16 6.309 2.267 8.249 99 HB2 PRO 16 HB2 PRO 16 3.964 3.179 7.098 100 HB3 PRO 16 HB3 PRO 16 3.956 2.431 8.727 101 HG2 PRO 16 HG2 PRO 16 4.172 5.420 8.103 102 HG3 PRO 16 HG3 PRO 16 2.893 4.646 9.096 103 HD2 PRO 16 HD2 PRO 16 5.100 5.733 10.305 104 HD3 PRO 16 HD3 PRO 16 4.513 4.117 10.867 105 H ILE 17 H ILE 17 6.200 2.499 5.719 106 HA ILE 17 HA ILE 17 7.139 5.204 4.825 107 HB ILE 17 HB ILE 17 8.418 2.620 3.823 108 HG12 ILE 17 HG12 ILE 17 9.464 4.279 6.195 109 HG13 ILE 17 HG13 ILE 17 8.855 2.604 6.249 110 HG21 ILE 17 HG21 ILE 17 9.623 5.457 3.934 111 HG22 ILE 17 HG22 ILE 17 10.135 4.083 2.902 112 HG23 ILE 17 HG23 ILE 17 8.627 4.938 2.558 113 HD11 ILE 17 HD11 ILE 17 10.721 1.879 4.700 114 HD12 ILE 17 HD12 ILE 17 11.410 3.531 4.779 115 HD13 ILE 17 HD13 ILE 17 11.327 2.545 6.239 116 H SER 18 H SER 18 4.434 4.160 4.613 117 HA SER 18 HA SER 18 3.978 4.480 1.848 118 HB2 SER 18 HB2 SER 18 3.267 2.046 1.316 119 HB3 SER 18 HB3 SER 18 5.016 2.294 1.320 120 HG SER 18 HG SER 18 4.439 0.465 2.694 121 H PHE 19 H PHE 19 1.641 4.132 1.258 122 HA PHE 19 HA PHE 19 -0.097 3.207 3.447 123 HB2 PHE 19 HB2 PHE 19 -0.304 6.037 2.260 124 HB3 PHE 19 HB3 PHE 19 -1.397 5.355 3.474 125 HD1 PHE 19 HD2 PHE 19 2.125 6.458 2.767 126 HD2 PHE 19 HD1 PHE 19 -0.740 5.508 5.832 127 HE1 PHE 19 HE2 PHE 19 3.713 7.229 4.494 128 HE2 PHE 19 HE1 PHE 19 0.825 6.341 7.551 129 HZ PHE 19 HZ PHE 19 3.038 7.251 6.882 130 H TYR 20 H TYR 20 -2.578 3.504 2.605 131 HA TYR 20 HA TYR 20 -2.655 1.507 0.593 132 HB2 TYR 20 HB2 TYR 20 -4.817 3.492 1.507 133 HB3 TYR 20 HB3 TYR 20 -5.124 2.129 0.406 134 HD1 TYR 20 HD1 TYR 20 -2.743 1.051 2.966 135 HD2 TYR 20 HD2 TYR 20 -6.906 1.875 2.265 136 HE1 TYR 20 HE1 TYR 20 -3.341 -0.551 4.701 137 HE2 TYR 20 HE2 TYR 20 -7.509 0.284 4.056 138 HH TYR 20 HH TYR 20 -5.099 -1.630 5.881 139 H GLY 21 H GLY 21 -3.920 1.735 -1.628 140 HA2 GLY 21 HA3 GLY 21 -4.071 4.314 -2.832 141 HA3 GLY 21 HA2 GLY 21 -2.496 3.597 -3.264 Start of MODEL 4 1 H1 GLY 1 H GLY 1 2.061 -0.170 0.698 2 HA2 GLY 1 HA3 GLY 1 2.733 -0.321 -1.514 3 HA3 GLY 1 HA2 GLY 1 1.179 -1.122 -1.839 4 H GLY 2 H GLY 2 1.154 2.236 -0.478 5 HA2 GLY 2 HA3 GLY 2 1.199 3.502 -3.101 6 HA3 GLY 2 HA2 GLY 2 -0.456 3.262 -2.466 7 H ALA 3 H ALA 3 -0.909 5.571 -1.993 8 HA ALA 3 HA ALA 3 0.651 6.634 0.316 9 HB1 ALA 3 HB1 ALA 3 0.338 8.119 -2.352 10 HB2 ALA 3 HB2 ALA 3 1.095 8.775 -0.864 11 HB3 ALA 3 HB3 ALA 3 1.862 7.412 -1.732 12 H GLY 4 H GLY 4 -1.942 5.581 0.454 13 HA2 GLY 4 HA3 GLY 4 -3.819 7.869 0.238 14 HA3 GLY 4 HA2 GLY 4 -4.205 6.183 0.605 15 H HIS 5 H HIS 5 -5.225 6.372 2.684 16 HA HIS 5 HA HIS 5 -3.993 8.296 4.610 17 HB2 HIS 5 HB2 HIS 5 -6.789 7.530 3.936 18 HB3 HIS 5 HB3 HIS 5 -6.475 7.357 5.667 19 HD1 HIS 5 HD1 HIS 5 -5.382 9.963 3.115 20 HD2 HIS 5 HD2 HIS 5 -7.281 9.569 6.846 21 HE1 HIS 5 HE1 HIS 5 -5.881 12.321 3.881 22 H VAL 6 H VAL 6 -4.407 4.727 4.272 23 HA VAL 6 HA VAL 6 -3.898 4.526 7.222 24 HB VAL 6 HB VAL 6 -5.141 2.566 5.252 25 HG11 VAL 6 HG11 VAL 6 -4.958 2.391 8.325 26 HG12 VAL 6 HG12 VAL 6 -5.767 1.225 7.252 27 HG13 VAL 6 HG13 VAL 6 -3.995 1.406 7.177 28 HG21 VAL 6 HG21 VAL 6 -6.478 4.321 7.397 29 HG22 VAL 6 HG22 VAL 6 -6.642 4.515 5.628 30 HG23 VAL 6 HG23 VAL 6 -7.297 3.064 6.424 31 HA PRO 7 HA PRO 7 0.084 3.097 5.650 32 HB2 PRO 7 HB2 PRO 7 1.143 1.711 7.808 33 HB3 PRO 7 HB3 PRO 7 1.022 3.497 7.712 34 HG2 PRO 7 HG2 PRO 7 -0.965 1.605 9.031 35 HG3 PRO 7 HG3 PRO 7 -0.215 3.075 9.749 36 HD2 PRO 7 HD2 PRO 7 -2.708 3.204 8.709 37 HD3 PRO 7 HD3 PRO 7 -1.557 4.548 8.333 38 H GLU 8 H GLU 8 0.851 1.176 4.464 39 HA GLU 8 HA GLU 8 -1.084 -1.055 4.398 40 HB2 GLU 8 HB2 GLU 8 1.539 -0.678 2.868 41 HB3 GLU 8 HB3 GLU 8 0.383 -2.016 2.619 42 HG2 GLU 8 HG2 GLU 8 -1.400 -0.379 2.024 43 HG3 GLU 8 HG3 GLU 8 -0.232 0.957 2.188 44 H TYR 9 H TYR 9 2.484 -0.563 5.155 45 HA TYR 9 HA TYR 9 2.273 -2.758 7.134 46 HB2 TYR 9 HB2 TYR 9 4.218 -3.969 6.028 47 HB3 TYR 9 HB3 TYR 9 2.758 -3.954 5.025 48 HD1 TYR 9 HD2 TYR 9 6.071 -2.228 5.555 49 HD2 TYR 9 HD1 TYR 9 2.811 -2.921 2.831 50 HE1 TYR 9 HE2 TYR 9 7.339 -1.123 3.743 51 HE2 TYR 9 HE1 TYR 9 4.070 -1.814 1.032 52 HH TYR 9 HH TYR 9 6.135 -0.791 0.400 53 H PHE 10 H PHE 10 4.552 -3.029 8.251 54 HA PHE 10 HA PHE 10 5.760 -0.281 8.524 55 HB2 PHE 10 HB2 PHE 10 4.973 -2.322 10.683 56 HB3 PHE 10 HB3 PHE 10 5.938 -0.865 10.989 57 HD1 PHE 10 HD1 PHE 10 2.584 -2.023 9.686 58 HD2 PHE 10 HD2 PHE 10 4.857 1.308 11.195 59 HE1 PHE 10 HE1 PHE 10 0.491 -0.759 10.062 60 HE2 PHE 10 HE2 PHE 10 2.745 2.504 11.709 61 HZ PHE 10 HZ PHE 10 0.563 1.408 11.276 62 H VAL 11 H VAL 11 7.955 -0.438 9.683 63 HA VAL 11 HA VAL 11 9.444 -2.761 8.515 64 HB VAL 11 HB VAL 11 11.428 -1.486 8.680 65 HG11 VAL 11 HG11 VAL 11 11.018 0.563 7.484 66 HG12 VAL 11 HG12 VAL 11 9.826 -0.638 6.914 67 HG13 VAL 11 HG13 VAL 11 9.326 0.665 8.034 68 HG21 VAL 11 HG21 VAL 11 11.379 -0.681 10.998 69 HG22 VAL 11 HG22 VAL 11 11.600 0.718 9.930 70 HG23 VAL 11 HG23 VAL 11 10.001 0.381 10.651 71 H ARG 12 H ARG 12 11.415 -3.315 10.196 72 HA ARG 12 HA ARG 12 10.345 -4.398 12.578 73 HB2 ARG 12 HB2 ARG 12 12.732 -4.438 13.424 74 HB3 ARG 12 HB3 ARG 12 12.466 -5.257 11.877 75 HG2 ARG 12 HG2 ARG 12 13.682 -3.698 10.615 76 HG3 ARG 12 HG3 ARG 12 13.394 -2.347 11.728 77 HD2 ARG 12 HD2 ARG 12 15.173 -4.763 12.371 78 HD3 ARG 12 HD3 ARG 12 15.763 -3.215 11.669 79 HE ARG 12 HE ARG 12 14.293 -2.555 14.011 80 HH11 ARG 12 HH11 ARG 12 17.342 -4.250 13.107 81 HH12 ARG 12 HH12 ARG 12 18.120 -3.799 14.618 82 HH21 ARG 12 HH21 ARG 12 15.373 -2.027 15.908 83 HH22 ARG 12 HH22 ARG 12 17.033 -2.565 16.177 84 H GLY 13 H GLY 13 8.890 -2.532 13.315 85 HA2 GLY 13 HA3 GLY 13 8.475 -0.935 14.947 86 HA3 GLY 13 HA2 GLY 13 9.942 -1.580 15.699 87 H ASP 14 H ASP 14 8.801 0.870 13.206 88 HA ASP 14 HA ASP 14 10.449 2.779 14.598 89 HB2 ASP 14 HB2 ASP 14 12.075 1.471 12.930 90 HB3 ASP 14 HB3 ASP 14 11.359 2.502 11.686 91 H THR 15 H THR 15 9.024 2.413 11.223 92 HA THR 15 HA THR 15 6.921 4.244 11.778 93 HB THR 15 HB THR 15 8.474 6.089 11.820 94 HG1 THR 15 HG1 THR 15 7.929 7.157 9.781 95 HG21 THR 15 HG21 THR 15 10.519 4.893 11.007 96 HG22 THR 15 HG22 THR 15 10.290 6.424 10.130 97 HG23 THR 15 HG23 THR 15 9.866 4.878 9.341 98 HA PRO 16 HA PRO 16 6.063 1.996 7.990 99 HB2 PRO 16 HB2 PRO 16 3.773 3.211 7.019 100 HB3 PRO 16 HB3 PRO 16 3.778 2.368 8.602 101 HG2 PRO 16 HG2 PRO 16 4.264 5.354 8.135 102 HG3 PRO 16 HG3 PRO 16 2.972 4.649 9.162 103 HD2 PRO 16 HD2 PRO 16 5.327 5.448 10.284 104 HD3 PRO 16 HD3 PRO 16 4.651 3.858 10.789 105 H ILE 17 H ILE 17 5.963 2.266 5.523 106 HA ILE 17 HA ILE 17 6.954 4.931 4.587 107 HB ILE 17 HB ILE 17 8.221 2.299 3.685 108 HG12 ILE 17 HG12 ILE 17 9.286 4.138 5.913 109 HG13 ILE 17 HG13 ILE 17 8.689 2.468 6.114 110 HG21 ILE 17 HG21 ILE 17 8.388 4.551 2.276 111 HG22 ILE 17 HG22 ILE 17 9.424 5.138 3.589 112 HG23 ILE 17 HG23 ILE 17 9.900 3.707 2.625 113 HD11 ILE 17 HD11 ILE 17 11.208 3.251 4.506 114 HD12 ILE 17 HD12 ILE 17 11.153 2.496 6.102 115 HD13 ILE 17 HD13 ILE 17 10.543 1.596 4.680 116 H SER 18 H SER 18 4.274 4.064 4.417 117 HA SER 18 HA SER 18 3.729 4.365 1.717 118 HB2 SER 18 HB2 SER 18 2.922 1.953 1.141 119 HB3 SER 18 HB3 SER 18 4.650 2.219 0.990 120 HG SER 18 HG SER 18 3.436 1.028 3.302 121 H PHE 19 H PHE 19 1.369 4.116 1.214 122 HA PHE 19 HA PHE 19 -0.310 3.163 3.453 123 HB2 PHE 19 HB2 PHE 19 -0.516 6.009 2.293 124 HB3 PHE 19 HB3 PHE 19 -1.583 5.325 3.531 125 HD1 PHE 19 HD2 PHE 19 1.948 6.340 2.733 126 HD2 PHE 19 HD1 PHE 19 -0.893 5.522 5.864 127 HE1 PHE 19 HE2 PHE 19 3.615 7.021 4.424 128 HE2 PHE 19 HE1 PHE 19 0.768 6.235 7.552 129 HZ PHE 19 HZ PHE 19 3.008 7.035 6.832 130 H TYR 20 H TYR 20 -2.799 3.468 2.701 131 HA TYR 20 HA TYR 20 -2.983 1.491 0.676 132 HB2 TYR 20 HB2 TYR 20 -5.068 3.529 1.661 133 HB3 TYR 20 HB3 TYR 20 -5.454 2.155 0.594 134 HD1 TYR 20 HD1 TYR 20 -2.999 1.029 3.050 135 HD2 TYR 20 HD2 TYR 20 -7.164 1.986 2.524 136 HE1 TYR 20 HE1 TYR 20 -3.571 -0.510 4.852 137 HE2 TYR 20 HE2 TYR 20 -7.735 0.448 4.371 138 HH TYR 20 HH TYR 20 -5.311 -1.457 6.175 139 H GLY 21 H GLY 21 -4.379 1.787 -1.487 140 HA2 GLY 21 HA3 GLY 21 -3.012 3.730 -3.131 141 HA3 GLY 21 HA2 GLY 21 -4.465 2.817 -3.603 Start of MODEL 5 1 H1 GLY 1 H GLY 1 2.304 -0.267 0.986 2 HA2 GLY 1 HA3 GLY 1 3.049 -0.635 -1.182 3 HA3 GLY 1 HA2 GLY 1 1.555 -1.558 -1.466 4 H GLY 2 H GLY 2 1.504 1.927 -0.398 5 HA2 GLY 2 HA3 GLY 2 1.417 2.984 -3.091 6 HA3 GLY 2 HA2 GLY 2 -0.222 2.703 -2.433 7 H ALA 3 H ALA 3 -0.779 5.037 -2.167 8 HA ALA 3 HA ALA 3 0.727 6.352 0.055 9 HB1 ALA 3 HB1 ALA 3 1.083 8.394 -1.294 10 HB2 ALA 3 HB2 ALA 3 1.905 6.992 -2.042 11 HB3 ALA 3 HB3 ALA 3 0.362 7.590 -2.726 12 H GLY 4 H GLY 4 -1.852 5.212 0.260 13 HA2 GLY 4 HA3 GLY 4 -3.796 7.431 -0.107 14 HA3 GLY 4 HA2 GLY 4 -4.132 5.756 0.361 15 H HIS 5 H HIS 5 -5.287 6.246 2.349 16 HA HIS 5 HA HIS 5 -4.033 8.174 4.224 17 HB2 HIS 5 HB2 HIS 5 -6.808 6.930 3.979 18 HB3 HIS 5 HB3 HIS 5 -6.212 7.285 5.603 19 HD1 HIS 5 HD1 HIS 5 -7.345 9.339 6.240 20 HD2 HIS 5 HD2 HIS 5 -5.694 9.527 2.375 21 HE1 HIS 5 HE1 HIS 5 -7.658 11.725 5.484 22 H VAL 6 H VAL 6 -4.649 4.563 4.114 23 HA VAL 6 HA VAL 6 -3.968 4.537 7.009 24 HB VAL 6 HB VAL 6 -5.075 2.382 5.178 25 HG11 VAL 6 HG11 VAL 6 -4.920 2.405 8.253 26 HG12 VAL 6 HG12 VAL 6 -5.645 1.129 7.249 27 HG13 VAL 6 HG13 VAL 6 -3.887 1.405 7.184 28 HG21 VAL 6 HG21 VAL 6 -7.265 2.839 6.316 29 HG22 VAL 6 HG22 VAL 6 -6.517 4.191 7.215 30 HG23 VAL 6 HG23 VAL 6 -6.697 4.280 5.442 31 HA PRO 7 HA PRO 7 0.108 3.168 5.634 32 HB2 PRO 7 HB2 PRO 7 1.190 1.994 7.907 33 HB3 PRO 7 HB3 PRO 7 0.973 3.757 7.681 34 HG2 PRO 7 HG2 PRO 7 -0.969 1.866 9.081 35 HG3 PRO 7 HG3 PRO 7 -0.292 3.408 9.717 36 HD2 PRO 7 HD2 PRO 7 -2.753 3.373 8.628 37 HD3 PRO 7 HD3 PRO 7 -1.647 4.728 8.172 38 H GLU 8 H GLU 8 1.010 1.180 4.629 39 HA GLU 8 HA GLU 8 -0.835 -1.137 4.696 40 HB2 GLU 8 HB2 GLU 8 1.791 -0.756 3.178 41 HB3 GLU 8 HB3 GLU 8 0.692 -2.157 3.027 42 HG2 GLU 8 HG2 GLU 8 -1.147 -0.652 2.264 43 HG3 GLU 8 HG3 GLU 8 -0.041 0.744 2.345 44 H TYR 9 H TYR 9 2.719 -0.442 5.436 45 HA TYR 9 HA TYR 9 2.551 -2.477 7.591 46 HB2 TYR 9 HB2 TYR 9 4.532 -3.724 6.596 47 HB3 TYR 9 HB3 TYR 9 3.085 -3.809 5.574 48 HD1 TYR 9 HD2 TYR 9 6.366 -2.004 6.029 49 HD2 TYR 9 HD1 TYR 9 3.148 -2.917 3.319 50 HE1 TYR 9 HE2 TYR 9 7.653 -1.028 4.157 51 HE2 TYR 9 HE1 TYR 9 4.412 -1.904 1.465 52 HH TYR 9 HH TYR 9 6.518 -0.984 0.777 53 H PHE 10 H PHE 10 4.858 -2.592 8.714 54 HA PHE 10 HA PHE 10 5.944 0.213 8.788 55 HB2 PHE 10 HB2 PHE 10 5.244 -1.692 11.104 56 HB3 PHE 10 HB3 PHE 10 6.116 -0.163 11.311 57 HD1 PHE 10 HD1 PHE 10 2.849 -1.589 10.075 58 HD2 PHE 10 HD2 PHE 10 4.929 1.962 11.350 59 HE1 PHE 10 HE1 PHE 10 0.693 -0.399 10.303 60 HE2 PHE 10 HE2 PHE 10 2.753 3.076 11.760 61 HZ PHE 10 HZ PHE 10 0.635 1.864 11.329 62 H VAL 11 H VAL 11 8.123 0.264 9.986 63 HA VAL 11 HA VAL 11 9.763 -1.973 8.868 64 HB VAL 11 HB VAL 11 11.666 -0.561 9.022 65 HG11 VAL 11 HG11 VAL 11 9.973 0.140 7.258 66 HG12 VAL 11 HG12 VAL 11 9.417 1.417 8.381 67 HG13 VAL 11 HG13 VAL 11 11.087 1.437 7.773 68 HG21 VAL 11 HG21 VAL 11 10.100 1.246 10.943 69 HG22 VAL 11 HG22 VAL 11 11.524 0.270 11.350 70 HG23 VAL 11 HG23 VAL 11 11.690 1.626 10.216 71 H ARG 12 H ARG 12 11.852 -2.124 10.770 72 HA ARG 12 HA ARG 12 10.507 -3.546 12.936 73 HB2 ARG 12 HB2 ARG 12 13.447 -2.763 12.554 74 HB3 ARG 12 HB3 ARG 12 12.824 -3.829 13.842 75 HG2 ARG 12 HG2 ARG 12 12.022 -5.483 12.177 76 HG3 ARG 12 HG3 ARG 12 12.501 -4.424 10.827 77 HD2 ARG 12 HD2 ARG 12 14.878 -4.543 11.542 78 HD3 ARG 12 HD3 ARG 12 14.420 -5.664 12.875 79 HE ARG 12 HE ARG 12 13.421 -6.749 10.428 80 HH11 ARG 12 HH11 ARG 12 16.597 -6.063 11.988 81 HH12 ARG 12 HH12 ARG 12 17.391 -7.354 11.096 82 HH21 ARG 12 HH21 ARG 12 14.528 -8.379 9.341 83 HH22 ARG 12 HH22 ARG 12 16.248 -8.645 9.633 84 H GLY 13 H GLY 13 9.093 -1.558 13.573 85 HA2 GLY 13 HA3 GLY 13 8.652 -0.089 15.318 86 HA3 GLY 13 HA2 GLY 13 10.183 -0.620 16.027 87 H ASP 14 H ASP 14 8.809 1.646 13.472 88 HA ASP 14 HA ASP 14 10.329 3.718 14.763 89 HB2 ASP 14 HB2 ASP 14 12.034 2.535 13.082 90 HB3 ASP 14 HB3 ASP 14 11.189 3.458 11.829 91 H THR 15 H THR 15 8.889 3.186 11.423 92 HA THR 15 HA THR 15 6.625 4.820 11.979 93 HB THR 15 HB THR 15 7.720 6.512 9.946 94 HG1 THR 15 HG1 THR 15 9.873 5.647 10.424 95 HG21 THR 15 HG21 THR 15 7.801 7.178 12.947 96 HG22 THR 15 HG22 THR 15 6.371 7.347 11.898 97 HG23 THR 15 HG23 THR 15 7.841 8.305 11.576 98 HA PRO 16 HA PRO 16 5.875 2.476 8.252 99 HB2 PRO 16 HB2 PRO 16 3.582 3.562 7.181 100 HB3 PRO 16 HB3 PRO 16 3.578 2.888 8.841 101 HG2 PRO 16 HG2 PRO 16 4.019 5.817 8.078 102 HG3 PRO 16 HG3 PRO 16 2.755 5.199 9.184 103 HD2 PRO 16 HD2 PRO 16 5.176 6.149 10.136 104 HD3 PRO 16 HD3 PRO 16 4.440 4.688 10.899 105 H ILE 17 H ILE 17 6.173 2.474 5.865 106 HA ILE 17 HA ILE 17 7.145 5.116 4.785 107 HB ILE 17 HB ILE 17 8.108 2.321 4.019 108 HG12 ILE 17 HG12 ILE 17 8.662 2.491 6.375 109 HG13 ILE 17 HG13 ILE 17 10.122 2.613 5.390 110 HG21 ILE 17 HG21 ILE 17 8.755 3.868 2.265 111 HG22 ILE 17 HG22 ILE 17 9.219 5.131 3.426 112 HG23 ILE 17 HG23 ILE 17 10.201 3.655 3.245 113 HD11 ILE 17 HD11 ILE 17 8.788 4.790 7.082 114 HD12 ILE 17 HD12 ILE 17 10.480 4.265 7.048 115 HD13 ILE 17 HD13 ILE 17 9.838 5.266 5.723 116 H SER 18 H SER 18 4.290 3.557 4.678 117 HA SER 18 HA SER 18 3.945 4.084 1.835 118 HB2 SER 18 HB2 SER 18 3.650 1.168 2.832 119 HB3 SER 18 HB3 SER 18 3.471 1.769 1.153 120 HG SER 18 HG SER 18 5.816 2.169 1.267 121 H PHE 19 H PHE 19 1.569 3.791 1.201 122 HA PHE 19 HA PHE 19 -0.225 3.036 3.428 123 HB2 PHE 19 HB2 PHE 19 -0.404 5.775 2.045 124 HB3 PHE 19 HB3 PHE 19 -1.505 5.174 3.297 125 HD1 PHE 19 HD1 PHE 19 2.030 6.184 2.530 126 HD2 PHE 19 HD2 PHE 19 -0.896 5.546 5.628 127 HE1 PHE 19 HE1 PHE 19 3.596 7.111 4.202 128 HE2 PHE 19 HE2 PHE 19 0.664 6.499 7.293 129 HZ PHE 19 HZ PHE 19 2.883 7.358 6.569 130 H TYR 20 H TYR 20 -2.671 3.246 2.599 131 HA TYR 20 HA TYR 20 -2.761 1.127 0.708 132 HB2 TYR 20 HB2 TYR 20 -4.923 3.165 1.556 133 HB3 TYR 20 HB3 TYR 20 -5.266 1.727 0.567 134 HD1 TYR 20 HD1 TYR 20 -2.797 0.831 3.116 135 HD2 TYR 20 HD2 TYR 20 -6.990 1.567 2.455 136 HE1 TYR 20 HE1 TYR 20 -3.340 -0.630 4.989 137 HE2 TYR 20 HE2 TYR 20 -7.530 0.106 4.372 138 HH TYR 20 HH TYR 20 -5.069 -1.592 6.324 139 H GLY 21 H GLY 21 -4.199 1.295 -1.492 140 HA2 GLY 21 HA3 GLY 21 -2.761 3.085 -3.238 141 HA3 GLY 21 HA2 GLY 21 -4.236 2.184 -3.657 Start of MODEL 6 1 H1 GLY 1 H GLY 1 2.488 -0.365 0.875 2 HA2 GLY 1 HA3 GLY 1 3.121 -0.389 -1.357 3 HA3 GLY 1 HA2 GLY 1 1.674 -1.399 -1.596 4 H GLY 2 H GLY 2 1.674 2.094 -0.444 5 HA2 GLY 2 HA3 GLY 2 1.268 3.212 -3.055 6 HA3 GLY 2 HA2 GLY 2 -0.309 2.815 -2.306 7 H ALA 3 H ALA 3 -0.917 5.146 -2.033 8 HA ALA 3 HA ALA 3 0.546 6.451 0.219 9 HB1 ALA 3 HB1 ALA 3 0.825 8.539 -1.090 10 HB2 ALA 3 HB2 ALA 3 1.697 7.188 -1.874 11 HB3 ALA 3 HB3 ALA 3 0.129 7.740 -2.536 12 H GLY 4 H GLY 4 -1.971 5.223 0.426 13 HA2 GLY 4 HA3 GLY 4 -4.003 7.381 0.136 14 HA3 GLY 4 HA2 GLY 4 -4.272 5.681 0.560 15 H HIS 5 H HIS 5 -5.411 6.101 2.594 16 HA HIS 5 HA HIS 5 -4.163 7.997 4.498 17 HB2 HIS 5 HB2 HIS 5 -6.877 6.572 4.382 18 HB3 HIS 5 HB3 HIS 5 -6.229 7.069 5.946 19 HD1 HIS 5 HD1 HIS 5 -7.728 8.581 2.936 20 HD2 HIS 5 HD2 HIS 5 -5.680 9.679 6.439 21 HE1 HIS 5 HE1 HIS 5 -8.132 11.071 3.221 22 H VAL 6 H VAL 6 -4.716 4.366 4.316 23 HA VAL 6 HA VAL 6 -3.945 4.295 7.171 24 HB VAL 6 HB VAL 6 -4.989 2.133 5.310 25 HG11 VAL 6 HG11 VAL 6 -5.443 0.784 7.356 26 HG12 VAL 6 HG12 VAL 6 -3.706 1.149 7.267 27 HG13 VAL 6 HG13 VAL 6 -4.765 2.066 8.380 28 HG21 VAL 6 HG21 VAL 6 -7.172 2.446 6.512 29 HG22 VAL 6 HG22 VAL 6 -6.460 3.802 7.433 30 HG23 VAL 6 HG23 VAL 6 -6.695 3.937 5.671 31 HA PRO 7 HA PRO 7 0.181 3.128 5.724 32 HB2 PRO 7 HB2 PRO 7 1.316 1.915 7.954 33 HB3 PRO 7 HB3 PRO 7 1.058 3.673 7.776 34 HG2 PRO 7 HG2 PRO 7 -0.821 1.704 9.150 35 HG3 PRO 7 HG3 PRO 7 -0.191 3.252 9.810 36 HD2 PRO 7 HD2 PRO 7 -2.656 3.162 8.743 37 HD3 PRO 7 HD3 PRO 7 -1.608 4.559 8.297 38 H GLU 8 H GLU 8 1.152 1.228 4.647 39 HA GLU 8 HA GLU 8 -0.593 -1.159 4.623 40 HB2 GLU 8 HB2 GLU 8 2.010 -0.597 3.117 41 HB3 GLU 8 HB3 GLU 8 0.984 -2.044 2.911 42 HG2 GLU 8 HG2 GLU 8 -0.937 -0.590 2.222 43 HG3 GLU 8 HG3 GLU 8 0.112 0.840 2.372 44 H TYR 9 H TYR 9 2.927 -0.366 5.382 45 HA TYR 9 HA TYR 9 2.837 -2.472 7.459 46 HB2 TYR 9 HB2 TYR 9 4.854 -3.624 6.409 47 HB3 TYR 9 HB3 TYR 9 3.399 -3.733 5.412 48 HD1 TYR 9 HD2 TYR 9 6.599 -1.785 5.877 49 HD2 TYR 9 HD1 TYR 9 3.427 -2.810 3.161 50 HE1 TYR 9 HE2 TYR 9 7.836 -0.725 4.021 51 HE2 TYR 9 HE1 TYR 9 4.663 -1.765 1.315 52 HH TYR 9 HH TYR 9 6.670 -0.669 0.646 53 H PHE 10 H PHE 10 5.151 -2.557 8.564 54 HA PHE 10 HA PHE 10 6.147 0.269 8.748 55 HB2 PHE 10 HB2 PHE 10 5.491 -1.754 10.979 56 HB3 PHE 10 HB3 PHE 10 6.343 -0.231 11.258 57 HD1 PHE 10 HD1 PHE 10 3.087 -1.660 10.003 58 HD2 PHE 10 HD2 PHE 10 5.131 1.905 11.275 59 HE1 PHE 10 HE1 PHE 10 0.915 -0.515 10.301 60 HE2 PHE 10 HE2 PHE 10 2.947 2.993 11.710 61 HZ PHE 10 HZ PHE 10 0.841 1.735 11.348 62 H VAL 11 H VAL 11 8.317 0.326 9.980 63 HA VAL 11 HA VAL 11 10.040 -1.803 8.772 64 HB VAL 11 HB VAL 11 11.875 -0.300 8.986 65 HG11 VAL 11 HG11 VAL 11 11.201 1.739 7.859 66 HG12 VAL 11 HG12 VAL 11 10.257 0.380 7.189 67 HG13 VAL 11 HG13 VAL 11 9.495 1.540 8.311 68 HG21 VAL 11 HG21 VAL 11 11.698 0.464 11.333 69 HG22 VAL 11 HG22 VAL 11 11.771 1.877 10.267 70 HG23 VAL 11 HG23 VAL 11 10.212 1.355 10.963 71 H ARG 12 H ARG 12 12.149 -1.980 10.628 72 HA ARG 12 HA ARG 12 10.856 -3.307 12.875 73 HB2 ARG 12 HB2 ARG 12 13.824 -2.601 12.513 74 HB3 ARG 12 HB3 ARG 12 13.091 -3.662 13.736 75 HG2 ARG 12 HG2 ARG 12 12.055 -4.808 11.412 76 HG3 ARG 12 HG3 ARG 12 13.564 -4.172 10.764 77 HD2 ARG 12 HD2 ARG 12 14.887 -5.403 12.416 78 HD3 ARG 12 HD3 ARG 12 13.478 -6.000 13.281 79 HE ARG 12 HE ARG 12 14.612 -7.045 10.804 80 HH11 ARG 12 HH11 ARG 12 11.466 -6.713 12.583 81 HH12 ARG 12 HH12 ARG 12 10.778 -8.079 11.724 82 HH21 ARG 12 HH21 ARG 12 13.615 -8.781 9.796 83 HH22 ARG 12 HH22 ARG 12 11.958 -9.232 10.198 84 H GLY 13 H GLY 13 9.467 -1.349 13.504 85 HA2 GLY 13 HA3 GLY 13 9.056 0.115 15.258 86 HA3 GLY 13 HA2 GLY 13 10.615 -0.391 15.915 87 H ASP 14 H ASP 14 9.125 1.844 13.396 88 HA ASP 14 HA ASP 14 10.582 3.954 14.681 89 HB2 ASP 14 HB2 ASP 14 12.318 2.843 12.971 90 HB3 ASP 14 HB3 ASP 14 11.460 3.792 11.751 91 H THR 15 H THR 15 9.207 3.429 11.322 92 HA THR 15 HA THR 15 6.835 4.883 11.884 93 HB THR 15 HB THR 15 7.824 6.716 9.930 94 HG1 THR 15 HG1 THR 15 10.030 5.987 10.403 95 HG21 THR 15 HG21 THR 15 6.402 7.390 11.882 96 HG22 THR 15 HG22 THR 15 7.804 8.456 11.613 97 HG23 THR 15 HG23 THR 15 7.827 7.283 12.943 98 HA PRO 16 HA PRO 16 6.324 2.546 8.120 99 HB2 PRO 16 HB2 PRO 16 3.948 3.464 7.042 100 HB3 PRO 16 HB3 PRO 16 3.985 2.790 8.696 101 HG2 PRO 16 HG2 PRO 16 4.254 5.751 7.955 102 HG3 PRO 16 HG3 PRO 16 2.996 5.051 9.018 103 HD2 PRO 16 HD2 PRO 16 5.309 6.120 10.067 104 HD3 PRO 16 HD3 PRO 16 4.672 4.583 10.760 105 H ILE 17 H ILE 17 6.187 2.682 5.617 106 HA ILE 17 HA ILE 17 6.968 5.373 4.568 107 HB ILE 17 HB ILE 17 8.364 2.804 3.666 108 HG12 ILE 17 HG12 ILE 17 9.381 4.681 5.867 109 HG13 ILE 17 HG13 ILE 17 8.898 2.977 6.061 110 HG21 ILE 17 HG21 ILE 17 8.363 5.063 2.245 111 HG22 ILE 17 HG22 ILE 17 9.387 5.711 3.537 112 HG23 ILE 17 HG23 ILE 17 9.933 4.319 2.555 113 HD11 ILE 17 HD11 ILE 17 10.745 2.250 4.510 114 HD12 ILE 17 HD12 ILE 17 11.314 3.944 4.403 115 HD13 ILE 17 HD13 ILE 17 11.357 3.105 5.952 116 H SER 18 H SER 18 4.321 4.242 4.508 117 HA SER 18 HA SER 18 3.748 4.415 1.800 118 HB2 SER 18 HB2 SER 18 3.061 1.846 1.475 119 HB3 SER 18 HB3 SER 18 4.712 2.314 1.062 120 HG SER 18 HG SER 18 5.311 1.430 3.187 121 H PHE 19 H PHE 19 1.445 3.935 1.280 122 HA PHE 19 HA PHE 19 -0.212 3.032 3.529 123 HB2 PHE 19 HB2 PHE 19 -0.572 5.802 2.225 124 HB3 PHE 19 HB3 PHE 19 -1.614 5.132 3.482 125 HD1 PHE 19 HD1 PHE 19 1.845 6.354 2.665 126 HD2 PHE 19 HD2 PHE 19 -0.937 5.450 5.816 127 HE1 PHE 19 HE1 PHE 19 3.422 7.275 4.324 128 HE2 PHE 19 HE2 PHE 19 0.632 6.398 7.470 129 HZ PHE 19 HZ PHE 19 2.798 7.355 6.724 130 H TYR 20 H TYR 20 -2.703 3.161 2.736 131 HA TYR 20 HA TYR 20 -2.728 1.108 0.776 132 HB2 TYR 20 HB2 TYR 20 -4.959 3.022 1.716 133 HB3 TYR 20 HB3 TYR 20 -5.259 1.602 0.700 134 HD1 TYR 20 HD2 TYR 20 -2.714 0.702 3.166 135 HD2 TYR 20 HD1 TYR 20 -6.934 1.354 2.630 136 HE1 TYR 20 HE2 TYR 20 -3.177 -0.845 4.987 137 HE2 TYR 20 HE1 TYR 20 -7.395 -0.192 4.496 138 HH TYR 20 HH TYR 20 -4.845 -1.979 6.250 139 H GLY 21 H GLY 21 -4.229 1.301 -1.392 140 HA2 GLY 21 HA3 GLY 21 -3.877 3.980 -2.648 141 HA3 GLY 21 HA2 GLY 21 -3.018 2.590 -3.368 Start of MODEL 7 1 H1 GLY 1 H GLY 1 2.303 -0.074 0.739 2 HA2 GLY 1 HA3 GLY 1 2.918 -0.246 -1.494 3 HA3 GLY 1 HA2 GLY 1 1.458 -1.238 -1.721 4 H GLY 2 H GLY 2 1.491 2.229 -0.518 5 HA2 GLY 2 HA3 GLY 2 1.044 3.392 -3.108 6 HA3 GLY 2 HA2 GLY 2 -0.519 2.993 -2.334 7 H ALA 3 H ALA 3 -1.119 5.315 -1.995 8 HA ALA 3 HA ALA 3 0.403 6.572 0.243 9 HB1 ALA 3 HB1 ALA 3 0.675 8.682 -1.033 10 HB2 ALA 3 HB2 ALA 3 1.517 7.337 -1.859 11 HB3 ALA 3 HB3 ALA 3 -0.058 7.916 -2.479 12 H GLY 4 H GLY 4 -2.133 5.362 0.464 13 HA2 GLY 4 HA3 GLY 4 -4.132 7.557 0.255 14 HA3 GLY 4 HA2 GLY 4 -4.427 5.852 0.623 15 H HIS 5 H HIS 5 -5.450 6.055 2.714 16 HA HIS 5 HA HIS 5 -4.275 8.006 4.637 17 HB2 HIS 5 HB2 HIS 5 -7.007 6.707 4.305 18 HB3 HIS 5 HB3 HIS 5 -6.451 6.966 5.963 19 HD1 HIS 5 HD1 HIS 5 -6.140 9.172 2.874 20 HD2 HIS 5 HD2 HIS 5 -7.482 9.182 6.861 21 HE1 HIS 5 HE1 HIS 5 -6.934 11.539 3.334 22 H VAL 6 H VAL 6 -4.708 4.377 4.373 23 HA VAL 6 HA VAL 6 -3.957 4.270 7.251 24 HB VAL 6 HB VAL 6 -5.059 2.155 5.363 25 HG11 VAL 6 HG11 VAL 6 -4.785 2.049 8.431 26 HG12 VAL 6 HG12 VAL 6 -5.508 0.792 7.405 27 HG13 VAL 6 HG13 VAL 6 -3.764 1.125 7.287 28 HG21 VAL 6 HG21 VAL 6 -6.727 3.979 5.765 29 HG22 VAL 6 HG22 VAL 6 -7.221 2.485 6.592 30 HG23 VAL 6 HG23 VAL 6 -6.479 3.817 7.524 31 HA PRO 7 HA PRO 7 0.119 3.116 5.674 32 HB2 PRO 7 HB2 PRO 7 1.322 1.879 7.857 33 HB3 PRO 7 HB3 PRO 7 1.047 3.640 7.714 34 HG2 PRO 7 HG2 PRO 7 -0.783 1.634 9.105 35 HG3 PRO 7 HG3 PRO 7 -0.142 3.174 9.775 36 HD2 PRO 7 HD2 PRO 7 -2.639 3.087 8.770 37 HD3 PRO 7 HD3 PRO 7 -1.609 4.500 8.329 38 H GLU 8 H GLU 8 1.052 1.236 4.533 39 HA GLU 8 HA GLU 8 -0.687 -1.153 4.545 40 HB2 GLU 8 HB2 GLU 8 1.878 -0.638 2.962 41 HB3 GLU 8 HB3 GLU 8 0.788 -2.031 2.771 42 HG2 GLU 8 HG2 GLU 8 -1.089 -0.500 2.150 43 HG3 GLU 8 HG3 GLU 8 0.009 0.898 2.280 44 H TYR 9 H TYR 9 2.851 -0.363 5.219 45 HA TYR 9 HA TYR 9 2.816 -2.502 7.267 46 HB2 TYR 9 HB2 TYR 9 4.818 -3.630 6.159 47 HB3 TYR 9 HB3 TYR 9 3.335 -3.740 5.200 48 HD1 TYR 9 HD2 TYR 9 6.544 -1.792 5.581 49 HD2 TYR 9 HD1 TYR 9 3.269 -2.778 2.971 50 HE1 TYR 9 HE2 TYR 9 7.729 -0.739 3.698 51 HE2 TYR 9 HE1 TYR 9 4.445 -1.692 1.091 52 HH TYR 9 HH TYR 9 7.756 -0.399 1.327 53 H PHE 10 H PHE 10 5.136 -2.614 8.333 54 HA PHE 10 HA PHE 10 6.128 0.213 8.571 55 HB2 PHE 10 HB2 PHE 10 5.509 -1.879 10.746 56 HB3 PHE 10 HB3 PHE 10 6.366 -0.366 11.062 57 HD1 PHE 10 HD1 PHE 10 3.092 -1.750 9.818 58 HD2 PHE 10 HD2 PHE 10 5.171 1.779 11.135 59 HE1 PHE 10 HE1 PHE 10 0.929 -0.605 10.181 60 HE2 PHE 10 HE2 PHE 10 2.998 2.860 11.641 61 HZ PHE 10 HZ PHE 10 0.882 1.619 11.285 62 H VAL 11 H VAL 11 8.306 0.205 9.824 63 HA VAL 11 HA VAL 11 10.045 -1.739 8.354 64 HB VAL 11 HB VAL 11 11.820 -0.146 8.598 65 HG11 VAL 11 HG11 VAL 11 10.167 0.529 6.890 66 HG12 VAL 11 HG12 VAL 11 9.268 1.497 8.084 67 HG13 VAL 11 HG13 VAL 11 10.937 1.937 7.676 68 HG21 VAL 11 HG21 VAL 11 10.142 1.300 10.726 69 HG22 VAL 11 HG22 VAL 11 11.673 0.463 11.016 70 HG23 VAL 11 HG23 VAL 11 11.655 1.925 10.021 71 H ARG 12 H ARG 12 12.286 -1.810 10.131 72 HA ARG 12 HA ARG 12 11.273 -3.532 12.237 73 HB2 ARG 12 HB2 ARG 12 13.572 -3.657 10.998 74 HB3 ARG 12 HB3 ARG 12 14.069 -2.289 11.998 75 HG2 ARG 12 HG2 ARG 12 14.869 -4.121 13.270 76 HG3 ARG 12 HG3 ARG 12 13.277 -3.896 14.038 77 HD2 ARG 12 HD2 ARG 12 12.364 -5.732 12.511 78 HD3 ARG 12 HD3 ARG 12 14.010 -5.867 11.793 79 HE ARG 12 HE ARG 12 14.168 -6.212 14.646 80 HH11 ARG 12 HH11 ARG 12 13.016 -7.924 11.685 81 HH12 ARG 12 HH12 ARG 12 13.335 -9.501 12.392 82 HH21 ARG 12 HH21 ARG 12 14.516 -8.282 15.463 83 HH22 ARG 12 HH22 ARG 12 14.151 -9.707 14.487 84 H GLY 13 H GLY 13 9.673 -1.587 12.983 85 HA2 GLY 13 HA3 GLY 13 9.169 -0.232 14.801 86 HA3 GLY 13 HA2 GLY 13 10.725 -0.716 15.483 87 H ASP 14 H ASP 14 9.196 1.625 13.086 88 HA ASP 14 HA ASP 14 10.590 3.677 14.496 89 HB2 ASP 14 HB2 ASP 14 12.371 2.713 12.734 90 HB3 ASP 14 HB3 ASP 14 11.551 3.787 11.596 91 H THR 15 H THR 15 9.364 3.471 11.029 92 HA THR 15 HA THR 15 6.888 4.771 11.757 93 HB THR 15 HB THR 15 7.718 6.638 9.828 94 HG1 THR 15 HG1 THR 15 9.918 7.235 10.459 95 HG21 THR 15 HG21 THR 15 7.900 8.343 11.585 96 HG22 THR 15 HG22 THR 15 8.171 7.121 12.843 97 HG23 THR 15 HG23 THR 15 6.586 7.229 12.030 98 HA PRO 16 HA PRO 16 6.244 2.506 7.983 99 HB2 PRO 16 HB2 PRO 16 3.861 3.489 6.972 100 HB3 PRO 16 HB3 PRO 16 3.922 2.764 8.604 101 HG2 PRO 16 HG2 PRO 16 4.223 5.744 7.947 102 HG3 PRO 16 HG3 PRO 16 2.974 5.028 9.012 103 HD2 PRO 16 HD2 PRO 16 5.316 6.032 10.071 104 HD3 PRO 16 HD3 PRO 16 4.682 4.466 10.701 105 H ILE 17 H ILE 17 6.145 2.682 5.493 106 HA ILE 17 HA ILE 17 6.875 5.414 4.493 107 HB ILE 17 HB ILE 17 8.230 2.874 3.461 108 HG12 ILE 17 HG12 ILE 17 9.332 4.655 5.704 109 HG13 ILE 17 HG13 ILE 17 8.840 2.948 5.847 110 HG21 ILE 17 HG21 ILE 17 9.779 4.415 2.368 111 HG22 ILE 17 HG22 ILE 17 8.213 5.191 2.133 112 HG23 ILE 17 HG23 ILE 17 9.281 5.774 3.421 113 HD11 ILE 17 HD11 ILE 17 11.299 3.053 5.657 114 HD12 ILE 17 HD12 ILE 17 10.628 2.273 4.201 115 HD13 ILE 17 HD13 ILE 17 11.212 3.965 4.153 116 H SER 18 H SER 18 4.212 4.103 4.502 117 HA SER 18 HA SER 18 3.713 4.319 1.711 118 HB2 SER 18 HB2 SER 18 3.039 1.471 2.509 119 HB3 SER 18 HB3 SER 18 3.577 2.068 0.921 120 HG SER 18 HG SER 18 5.759 1.899 1.843 121 H PHE 19 H PHE 19 1.320 3.961 1.211 122 HA PHE 19 HA PHE 19 -0.321 3.123 3.478 123 HB2 PHE 19 HB2 PHE 19 -0.707 5.920 2.241 124 HB3 PHE 19 HB3 PHE 19 -1.732 5.213 3.492 125 HD1 PHE 19 HD1 PHE 19 1.713 6.463 2.663 126 HD2 PHE 19 HD2 PHE 19 -1.023 5.466 5.829 127 HE1 PHE 19 HE1 PHE 19 3.319 7.330 4.327 128 HE2 PHE 19 HE2 PHE 19 0.578 6.355 7.487 129 HZ PHE 19 HZ PHE 19 2.735 7.331 6.737 130 H TYR 20 H TYR 20 -2.821 3.228 2.749 131 HA TYR 20 HA TYR 20 -2.846 1.202 0.761 132 HB2 TYR 20 HB2 TYR 20 -5.110 3.044 1.745 133 HB3 TYR 20 HB3 TYR 20 -5.373 1.624 0.716 134 HD1 TYR 20 HD2 TYR 20 -2.797 0.778 3.160 135 HD2 TYR 20 HD1 TYR 20 -7.034 1.327 2.671 136 HE1 TYR 20 HE2 TYR 20 -3.201 -0.770 4.994 137 HE2 TYR 20 HE1 TYR 20 -7.436 -0.212 4.556 138 HH TYR 20 HH TYR 20 -4.826 -1.836 6.372 139 H GLY 21 H GLY 21 -4.299 1.368 -1.407 140 HA2 GLY 21 HA3 GLY 21 -4.783 3.843 -2.576 141 HA3 GLY 21 HA2 GLY 21 -3.099 3.468 -3.024 Start of MODEL 8 1 H1 GLY 1 H GLY 1 2.285 -0.048 0.738 2 HA2 GLY 1 HA3 GLY 1 2.947 -0.299 -1.471 3 HA3 GLY 1 HA2 GLY 1 1.388 -1.096 -1.780 4 H GLY 2 H GLY 2 1.746 2.301 -0.478 5 HA2 GLY 2 HA3 GLY 2 1.617 3.574 -3.032 6 HA3 GLY 2 HA2 GLY 2 -0.040 3.330 -2.405 7 H ALA 3 H ALA 3 -0.484 5.640 -1.999 8 HA ALA 3 HA ALA 3 0.974 6.690 0.383 9 HB1 ALA 3 HB1 ALA 3 2.236 7.495 -1.635 10 HB2 ALA 3 HB2 ALA 3 0.723 8.188 -2.289 11 HB3 ALA 3 HB3 ALA 3 1.432 8.843 -0.780 12 H GLY 4 H GLY 4 -1.624 5.600 0.396 13 HA2 GLY 4 HA3 GLY 4 -3.506 7.885 0.181 14 HA3 GLY 4 HA2 GLY 4 -3.885 6.189 0.516 15 H HIS 5 H HIS 5 -5.024 6.472 2.531 16 HA HIS 5 HA HIS 5 -3.804 8.284 4.554 17 HB2 HIS 5 HB2 HIS 5 -6.598 7.236 4.040 18 HB3 HIS 5 HB3 HIS 5 -6.124 7.339 5.740 19 HD1 HIS 5 HD1 HIS 5 -5.420 9.709 2.844 20 HD2 HIS 5 HD2 HIS 5 -7.080 9.566 6.705 21 HE1 HIS 5 HE1 HIS 5 -6.062 12.092 3.403 22 H VAL 6 H VAL 6 -4.504 4.712 4.185 23 HA VAL 6 HA VAL 6 -3.904 4.455 7.084 24 HB VAL 6 HB VAL 6 -5.006 2.471 5.064 25 HG11 VAL 6 HG11 VAL 6 -4.905 2.232 8.131 26 HG12 VAL 6 HG12 VAL 6 -5.627 1.061 7.003 27 HG13 VAL 6 HG13 VAL 6 -3.864 1.317 6.995 28 HG21 VAL 6 HG21 VAL 6 -6.592 4.369 5.457 29 HG22 VAL 6 HG22 VAL 6 -7.207 2.870 6.191 30 HG23 VAL 6 HG23 VAL 6 -6.458 4.125 7.220 31 HA PRO 7 HA PRO 7 0.186 3.128 5.682 32 HB2 PRO 7 HB2 PRO 7 1.197 1.777 7.885 33 HB3 PRO 7 HB3 PRO 7 1.013 3.556 7.786 34 HG2 PRO 7 HG2 PRO 7 -0.978 1.593 8.994 35 HG3 PRO 7 HG3 PRO 7 -0.297 3.069 9.769 36 HD2 PRO 7 HD2 PRO 7 -2.737 3.161 8.614 37 HD3 PRO 7 HD3 PRO 7 -1.599 4.529 8.299 38 H GLU 8 H GLU 8 1.058 1.231 4.539 39 HA GLU 8 HA GLU 8 -0.762 -1.112 4.471 40 HB2 GLU 8 HB2 GLU 8 1.801 -0.570 2.898 41 HB3 GLU 8 HB3 GLU 8 0.724 -1.977 2.679 42 HG2 GLU 8 HG2 GLU 8 -1.158 -0.453 2.089 43 HG3 GLU 8 HG3 GLU 8 -0.072 0.951 2.234 44 H TYR 9 H TYR 9 2.793 -0.393 5.118 45 HA TYR 9 HA TYR 9 2.874 -2.917 6.754 46 HB2 TYR 9 HB2 TYR 9 4.986 -1.850 4.784 47 HB3 TYR 9 HB3 TYR 9 5.077 -3.376 5.688 48 HD1 TYR 9 HD2 TYR 9 3.137 -5.106 5.329 49 HD2 TYR 9 HD1 TYR 9 4.007 -1.926 2.568 50 HE1 TYR 9 HE2 TYR 9 1.968 -6.334 3.544 51 HE2 TYR 9 HE1 TYR 9 2.777 -3.120 0.799 52 HH TYR 9 HH TYR 9 1.369 -6.372 1.232 53 H PHE 10 H PHE 10 5.035 -2.906 8.085 54 HA PHE 10 HA PHE 10 5.748 -0.111 8.913 55 HB2 PHE 10 HB2 PHE 10 4.819 -2.470 10.658 56 HB3 PHE 10 HB3 PHE 10 5.698 -1.080 11.313 57 HD1 PHE 10 HD1 PHE 10 2.523 -2.092 9.593 58 HD2 PHE 10 HD2 PHE 10 4.665 1.171 11.399 59 HE1 PHE 10 HE1 PHE 10 0.393 -0.868 9.920 60 HE2 PHE 10 HE2 PHE 10 2.525 2.360 11.783 61 HZ PHE 10 HZ PHE 10 0.378 1.256 11.209 62 H VAL 11 H VAL 11 7.735 -0.263 10.446 63 HA VAL 11 HA VAL 11 9.693 -2.071 9.049 64 HB VAL 11 HB VAL 11 11.347 -0.385 9.397 65 HG11 VAL 11 HG11 VAL 11 8.736 1.120 8.753 66 HG12 VAL 11 HG12 VAL 11 10.391 1.680 8.448 67 HG13 VAL 11 HG13 VAL 11 9.770 0.230 7.606 68 HG21 VAL 11 HG21 VAL 11 10.934 1.682 10.817 69 HG22 VAL 11 HG22 VAL 11 9.465 0.888 11.455 70 HG23 VAL 11 HG23 VAL 11 11.064 0.205 11.780 71 H ARG 12 H ARG 12 11.750 -2.013 11.035 72 HA ARG 12 HA ARG 12 10.571 -3.746 13.091 73 HB2 ARG 12 HB2 ARG 12 13.386 -2.581 12.792 74 HB3 ARG 12 HB3 ARG 12 12.918 -3.836 13.960 75 HG2 ARG 12 HG2 ARG 12 12.414 -5.454 12.217 76 HG3 ARG 12 HG3 ARG 12 12.549 -4.258 10.912 77 HD2 ARG 12 HD2 ARG 12 14.869 -5.090 12.720 78 HD3 ARG 12 HD3 ARG 12 14.552 -5.747 11.076 79 HE ARG 12 HE ARG 12 14.656 -2.927 10.804 80 HH11 ARG 12 HH11 ARG 12 16.873 -5.637 11.653 81 HH12 ARG 12 HH12 ARG 12 18.280 -4.756 11.071 82 HH21 ARG 12 HH21 ARG 12 16.515 -1.880 10.099 83 HH22 ARG 12 HH22 ARG 12 18.087 -2.677 10.202 84 H GLY 13 H GLY 13 8.952 -1.763 13.624 85 HA2 GLY 13 HA3 GLY 13 8.310 -0.363 15.360 86 HA3 GLY 13 HA2 GLY 13 9.763 -0.912 16.203 87 H ASP 14 H ASP 14 8.576 1.524 13.731 88 HA ASP 14 HA ASP 14 9.972 3.503 15.229 89 HB2 ASP 14 HB2 ASP 14 11.843 2.351 13.648 90 HB3 ASP 14 HB3 ASP 14 11.202 3.451 12.426 91 H THR 15 H THR 15 8.996 3.119 11.700 92 HA THR 15 HA THR 15 6.634 4.686 12.099 93 HB THR 15 HB THR 15 7.996 6.661 12.217 94 HG1 THR 15 HG1 THR 15 7.456 7.653 10.128 95 HG21 THR 15 HG21 THR 15 9.855 7.169 10.631 96 HG22 THR 15 HG22 THR 15 9.648 5.581 9.842 97 HG23 THR 15 HG23 THR 15 10.199 5.680 11.543 98 HA PRO 16 HA PRO 16 6.271 2.222 8.357 99 HB2 PRO 16 HB2 PRO 16 3.923 3.163 7.202 100 HB3 PRO 16 HB3 PRO 16 3.920 2.361 8.804 101 HG2 PRO 16 HG2 PRO 16 4.117 5.370 8.287 102 HG3 PRO 16 HG3 PRO 16 2.845 4.551 9.250 103 HD2 PRO 16 HD2 PRO 16 5.006 5.609 10.516 104 HD3 PRO 16 HD3 PRO 16 4.482 3.948 10.989 105 H ILE 17 H ILE 17 6.166 2.469 5.825 106 HA ILE 17 HA ILE 17 7.128 5.171 4.944 107 HB ILE 17 HB ILE 17 8.405 2.586 3.948 108 HG12 ILE 17 HG12 ILE 17 9.432 4.224 6.348 109 HG13 ILE 17 HG13 ILE 17 8.809 2.554 6.387 110 HG21 ILE 17 HG21 ILE 17 10.140 4.038 3.067 111 HG22 ILE 17 HG22 ILE 17 8.647 4.903 2.702 112 HG23 ILE 17 HG23 ILE 17 9.622 5.411 4.092 113 HD11 ILE 17 HD11 ILE 17 11.275 2.475 6.411 114 HD12 ILE 17 HD12 ILE 17 10.685 1.822 4.861 115 HD13 ILE 17 HD13 ILE 17 11.389 3.467 4.958 116 H SER 18 H SER 18 4.413 4.118 4.700 117 HA SER 18 HA SER 18 4.002 4.443 1.923 118 HB2 SER 18 HB2 SER 18 3.298 2.005 1.388 119 HB3 SER 18 HB3 SER 18 5.047 2.259 1.436 120 HG SER 18 HG SER 18 4.430 0.435 2.805 121 H PHE 19 H PHE 19 1.671 4.112 1.311 122 HA PHE 19 HA PHE 19 -0.102 3.189 3.469 123 HB2 PHE 19 HB2 PHE 19 -0.284 6.024 2.296 124 HB3 PHE 19 HB3 PHE 19 -1.390 5.348 3.498 125 HD1 PHE 19 HD1 PHE 19 2.147 6.423 2.832 126 HD2 PHE 19 HD2 PHE 19 -0.772 5.519 5.862 127 HE1 PHE 19 HE1 PHE 19 3.730 7.157 4.578 128 HE2 PHE 19 HE2 PHE 19 0.801 6.295 7.603 129 HZ PHE 19 HZ PHE 19 3.039 7.163 6.961 130 H TYR 20 H TYR 20 -2.562 3.508 2.622 131 HA TYR 20 HA TYR 20 -2.680 1.536 0.593 132 HB2 TYR 20 HB2 TYR 20 -4.785 3.566 1.561 133 HB3 TYR 20 HB3 TYR 20 -5.162 2.242 0.445 134 HD1 TYR 20 HD2 TYR 20 -2.766 1.051 2.959 135 HD2 TYR 20 HD1 TYR 20 -6.915 1.965 2.289 136 HE1 TYR 20 HE2 TYR 20 -3.389 -0.583 4.653 137 HE2 TYR 20 HE1 TYR 20 -7.542 0.338 4.036 138 HH TYR 20 HH TYR 20 -5.165 -1.707 5.762 139 H GLY 21 H GLY 21 -4.071 1.837 -1.584 140 HA2 GLY 21 HA3 GLY 21 -4.506 3.111 -3.522 141 HA3 GLY 21 HA2 GLY 21 -3.693 4.509 -2.789 Start of MODEL 9 1 H1 GLY 1 H GLY 1 2.126 0.143 0.556 2 HA2 GLY 1 HA3 GLY 1 2.723 -0.009 -1.686 3 HA3 GLY 1 HA2 GLY 1 1.204 -0.891 -1.954 4 H GLY 2 H GLY 2 1.491 2.511 -0.612 5 HA2 GLY 2 HA3 GLY 2 1.185 3.822 -3.134 6 HA3 GLY 2 HA2 GLY 2 -0.431 3.512 -2.428 7 H ALA 3 H ALA 3 -0.894 5.823 -1.948 8 HA ALA 3 HA ALA 3 0.667 6.843 0.385 9 HB1 ALA 3 HB1 ALA 3 1.827 7.702 -1.652 10 HB2 ALA 3 HB2 ALA 3 0.283 8.395 -2.235 11 HB3 ALA 3 HB3 ALA 3 1.045 9.026 -0.739 12 H GLY 4 H GLY 4 -1.916 5.725 0.508 13 HA2 GLY 4 HA3 GLY 4 -3.827 8.004 0.453 14 HA3 GLY 4 HA2 GLY 4 -4.181 6.291 0.744 15 H HIS 5 H HIS 5 -5.297 6.643 2.803 16 HA HIS 5 HA HIS 5 -3.919 8.268 4.854 17 HB2 HIS 5 HB2 HIS 5 -6.665 6.911 4.715 18 HB3 HIS 5 HB3 HIS 5 -5.957 7.336 6.281 19 HD1 HIS 5 HD1 HIS 5 -6.861 9.097 3.052 20 HD2 HIS 5 HD2 HIS 5 -6.087 9.794 7.125 21 HE1 HIS 5 HE1 HIS 5 -7.437 11.533 3.455 22 H VAL 6 H VAL 6 -4.729 4.707 4.387 23 HA VAL 6 HA VAL 6 -3.910 4.336 7.197 24 HB VAL 6 HB VAL 6 -5.067 2.389 5.170 25 HG11 VAL 6 HG11 VAL 6 -3.807 1.193 7.010 26 HG12 VAL 6 HG12 VAL 6 -4.812 2.050 8.221 27 HG13 VAL 6 HG13 VAL 6 -5.561 0.898 7.094 28 HG21 VAL 6 HG21 VAL 6 -6.682 4.231 5.718 29 HG22 VAL 6 HG22 VAL 6 -7.212 2.691 6.431 30 HG23 VAL 6 HG23 VAL 6 -6.436 3.931 7.460 31 HA PRO 7 HA PRO 7 0.156 3.103 5.625 32 HB2 PRO 7 HB2 PRO 7 1.258 1.731 7.765 33 HB3 PRO 7 HB3 PRO 7 1.032 3.506 7.712 34 HG2 PRO 7 HG2 PRO 7 -0.887 1.476 8.934 35 HG3 PRO 7 HG3 PRO 7 -0.201 2.942 9.725 36 HD2 PRO 7 HD2 PRO 7 -2.676 3.025 8.663 37 HD3 PRO 7 HD3 PRO 7 -1.573 4.417 8.332 38 H GLU 8 H GLU 8 1.000 1.253 4.402 39 HA GLU 8 HA GLU 8 -0.759 -1.137 4.367 40 HB2 GLU 8 HB2 GLU 8 1.739 -0.494 2.725 41 HB3 GLU 8 HB3 GLU 8 0.676 -1.913 2.498 42 HG2 GLU 8 HG2 GLU 8 -1.245 -0.423 2.004 43 HG3 GLU 8 HG3 GLU 8 -0.197 1.010 2.153 44 H TYR 9 H TYR 9 2.766 -0.275 5.015 45 HA TYR 9 HA TYR 9 3.003 -2.871 6.504 46 HB2 TYR 9 HB2 TYR 9 5.027 -1.638 4.526 47 HB3 TYR 9 HB3 TYR 9 5.167 -3.228 5.313 48 HD1 TYR 9 HD2 TYR 9 3.164 -4.908 4.915 49 HD2 TYR 9 HD1 TYR 9 4.072 -1.602 2.310 50 HE1 TYR 9 HE2 TYR 9 1.909 -6.000 3.098 51 HE2 TYR 9 HE1 TYR 9 2.809 -2.695 0.491 52 HH TYR 9 HH TYR 9 1.135 -5.828 0.841 53 H PHE 10 H PHE 10 5.256 -2.832 7.716 54 HA PHE 10 HA PHE 10 5.919 -0.047 8.601 55 HB2 PHE 10 HB2 PHE 10 5.141 -2.473 10.333 56 HB3 PHE 10 HB3 PHE 10 5.977 -1.058 10.995 57 HD1 PHE 10 HD1 PHE 10 2.788 -2.169 9.372 58 HD2 PHE 10 HD2 PHE 10 4.870 1.141 11.169 59 HE1 PHE 10 HE1 PHE 10 0.628 -1.019 9.771 60 HE2 PHE 10 HE2 PHE 10 2.703 2.252 11.628 61 HZ PHE 10 HZ PHE 10 0.577 1.092 11.079 62 H VAL 11 H VAL 11 7.979 -0.154 10.021 63 HA VAL 11 HA VAL 11 9.920 -1.907 8.528 64 HB VAL 11 HB VAL 11 11.574 -0.228 8.907 65 HG11 VAL 11 HG11 VAL 11 8.943 1.288 8.375 66 HG12 VAL 11 HG12 VAL 11 10.586 1.869 8.045 67 HG13 VAL 11 HG13 VAL 11 9.952 0.441 7.173 68 HG21 VAL 11 HG21 VAL 11 11.188 1.776 10.401 69 HG22 VAL 11 HG22 VAL 11 9.731 0.964 11.049 70 HG23 VAL 11 HG23 VAL 11 11.337 0.258 11.302 71 H ARG 12 H ARG 12 12.041 -1.961 10.455 72 HA ARG 12 HA ARG 12 10.836 -3.729 12.445 73 HB2 ARG 12 HB2 ARG 12 13.124 -4.000 11.267 74 HB3 ARG 12 HB3 ARG 12 13.758 -2.780 12.396 75 HG2 ARG 12 HG2 ARG 12 12.923 -4.327 14.322 76 HG3 ARG 12 HG3 ARG 12 12.415 -5.475 13.062 77 HD2 ARG 12 HD2 ARG 12 14.492 -6.349 13.680 78 HD3 ARG 12 HD3 ARG 12 14.903 -5.390 12.218 79 HE ARG 12 HE ARG 12 15.253 -3.783 14.594 80 HH11 ARG 12 HH11 ARG 12 16.732 -6.621 12.924 81 HH12 ARG 12 HH12 ARG 12 18.287 -6.348 13.696 82 HH21 ARG 12 HH21 ARG 12 17.280 -3.543 15.547 83 HH22 ARG 12 HH22 ARG 12 18.598 -4.647 15.146 84 H GLY 13 H GLY 13 9.341 -1.704 13.116 85 HA2 GLY 13 HA3 GLY 13 8.792 -0.449 14.986 86 HA3 GLY 13 HA2 GLY 13 10.314 -0.977 15.708 87 H ASP 14 H ASP 14 8.891 1.473 13.364 88 HA ASP 14 HA ASP 14 10.273 3.469 14.833 89 HB2 ASP 14 HB2 ASP 14 12.125 2.442 13.124 90 HB3 ASP 14 HB3 ASP 14 11.395 3.587 11.999 91 H THR 15 H THR 15 9.190 3.182 11.325 92 HA THR 15 HA THR 15 6.776 4.612 11.875 93 HB THR 15 HB THR 15 8.087 6.637 12.046 94 HG1 THR 15 HG1 THR 15 7.394 7.719 10.048 95 HG21 THR 15 HG21 THR 15 9.638 5.772 9.518 96 HG22 THR 15 HG22 THR 15 10.283 5.776 11.188 97 HG23 THR 15 HG23 THR 15 9.851 7.309 10.396 98 HA PRO 16 HA PRO 16 6.381 2.292 8.066 99 HB2 PRO 16 HB2 PRO 16 3.953 3.169 7.022 100 HB3 PRO 16 HB3 PRO 16 4.036 2.324 8.599 101 HG2 PRO 16 HG2 PRO 16 4.102 5.354 8.179 102 HG3 PRO 16 HG3 PRO 16 2.898 4.451 9.156 103 HD2 PRO 16 HD2 PRO 16 5.061 5.552 10.381 104 HD3 PRO 16 HD3 PRO 16 4.628 3.855 10.815 105 H ILE 17 H ILE 17 6.166 2.581 5.556 106 HA ILE 17 HA ILE 17 6.993 5.331 4.702 107 HB ILE 17 HB ILE 17 8.353 2.815 3.632 108 HG12 ILE 17 HG12 ILE 17 9.376 4.468 6.009 109 HG13 ILE 17 HG13 ILE 17 8.836 2.769 6.046 110 HG21 ILE 17 HG21 ILE 17 8.452 5.164 2.401 111 HG22 ILE 17 HG22 ILE 17 9.446 5.697 3.769 112 HG23 ILE 17 HG23 ILE 17 9.998 4.368 2.705 113 HD11 ILE 17 HD11 ILE 17 11.296 2.792 5.990 114 HD12 ILE 17 HD12 ILE 17 10.691 2.138 4.446 115 HD13 ILE 17 HD13 ILE 17 11.325 3.811 4.550 116 H SER 18 H SER 18 4.327 4.234 4.505 117 HA SER 18 HA SER 18 3.808 4.649 1.790 118 HB2 SER 18 HB2 SER 18 3.141 2.196 1.142 119 HB3 SER 18 HB3 SER 18 4.860 2.560 1.050 120 HG SER 18 HG SER 18 3.639 1.269 3.300 121 H PHE 19 H PHE 19 1.470 4.261 1.230 122 HA PHE 19 HA PHE 19 -0.203 3.221 3.427 123 HB2 PHE 19 HB2 PHE 19 -0.466 6.085 2.341 124 HB3 PHE 19 HB3 PHE 19 -1.515 5.356 3.569 125 HD1 PHE 19 HD1 PHE 19 1.965 6.527 2.795 126 HD2 PHE 19 HD2 PHE 19 -0.803 5.439 5.906 127 HE1 PHE 19 HE1 PHE 19 3.592 7.259 4.503 128 HE2 PHE 19 HE2 PHE 19 0.801 6.230 7.609 129 HZ PHE 19 HZ PHE 19 2.988 7.182 6.910 130 H TYR 20 H TYR 20 -2.704 3.537 2.667 131 HA TYR 20 HA TYR 20 -2.830 1.609 0.582 132 HB2 TYR 20 HB2 TYR 20 -4.975 3.525 1.692 133 HB3 TYR 20 HB3 TYR 20 -5.336 2.209 0.559 134 HD1 TYR 20 HD2 TYR 20 -2.804 1.080 2.957 135 HD2 TYR 20 HD1 TYR 20 -7.014 1.788 2.429 136 HE1 TYR 20 HE2 TYR 20 -3.289 -0.587 4.664 137 HE2 TYR 20 HE1 TYR 20 -7.498 0.121 4.183 138 HH TYR 20 HH TYR 20 -4.974 -1.709 5.923 139 H GLY 21 H GLY 21 -4.304 1.962 -1.537 140 HA2 GLY 21 HA3 GLY 21 -5.028 3.618 -3.153 141 HA3 GLY 21 HA2 GLY 21 -3.639 4.645 -2.752 Start of MODEL 10 1 H1 GLY 1 H GLY 1 2.314 -0.071 0.748 2 HA2 GLY 1 HA3 GLY 1 2.970 -0.379 -1.456 3 HA3 GLY 1 HA2 GLY 1 1.400 -1.147 -1.763 4 H GLY 2 H GLY 2 1.706 2.260 -0.449 5 HA2 GLY 2 HA3 GLY 2 1.752 3.536 -3.006 6 HA3 GLY 2 HA2 GLY 2 0.058 3.277 -2.504 7 H ALA 3 H ALA 3 -0.497 5.546 -2.026 8 HA ALA 3 HA ALA 3 0.922 6.654 0.360 9 HB1 ALA 3 HB1 ALA 3 0.622 8.122 -2.322 10 HB2 ALA 3 HB2 ALA 3 1.302 8.811 -0.813 11 HB3 ALA 3 HB3 ALA 3 2.154 7.482 -1.655 12 H GLY 4 H GLY 4 -1.644 5.477 0.363 13 HA2 GLY 4 HA3 GLY 4 -3.608 7.682 0.100 14 HA3 GLY 4 HA2 GLY 4 -3.929 5.979 0.457 15 H HIS 5 H HIS 5 -5.084 6.222 2.468 16 HA HIS 5 HA HIS 5 -4.005 8.183 4.433 17 HB2 HIS 5 HB2 HIS 5 -6.732 7.182 3.748 18 HB3 HIS 5 HB3 HIS 5 -6.421 7.053 5.479 19 HD1 HIS 5 HD1 HIS 5 -5.941 9.231 6.752 20 HD2 HIS 5 HD2 HIS 5 -6.897 9.704 2.683 21 HE1 HIS 5 HE1 HIS 5 -6.498 11.683 6.459 22 H VAL 6 H VAL 6 -4.443 4.572 4.145 23 HA VAL 6 HA VAL 6 -3.897 4.424 7.077 24 HB VAL 6 HB VAL 6 -4.970 2.378 5.095 25 HG11 VAL 6 HG11 VAL 6 -3.810 1.273 7.053 26 HG12 VAL 6 HG12 VAL 6 -4.867 2.196 8.165 27 HG13 VAL 6 HG13 VAL 6 -5.566 0.986 7.066 28 HG21 VAL 6 HG21 VAL 6 -6.596 4.246 5.440 29 HG22 VAL 6 HG22 VAL 6 -7.183 2.755 6.212 30 HG23 VAL 6 HG23 VAL 6 -6.453 4.047 7.209 31 HA PRO 7 HA PRO 7 0.202 3.128 5.668 32 HB2 PRO 7 HB2 PRO 7 1.251 1.822 7.880 33 HB3 PRO 7 HB3 PRO 7 1.035 3.594 7.757 34 HG2 PRO 7 HG2 PRO 7 -0.925 1.621 9.009 35 HG3 PRO 7 HG3 PRO 7 -0.255 3.114 9.759 36 HD2 PRO 7 HD2 PRO 7 -2.703 3.159 8.627 37 HD3 PRO 7 HD3 PRO 7 -1.593 4.537 8.273 38 H GLU 8 H GLU 8 1.102 1.229 4.542 39 HA GLU 8 HA GLU 8 -0.680 -1.145 4.521 40 HB2 GLU 8 HB2 GLU 8 1.861 -0.550 2.929 41 HB3 GLU 8 HB3 GLU 8 0.832 -1.995 2.726 42 HG2 GLU 8 HG2 GLU 8 -1.100 -0.557 2.107 43 HG3 GLU 8 HG3 GLU 8 -0.078 0.894 2.260 44 H TYR 9 H TYR 9 2.877 -0.342 5.119 45 HA TYR 9 HA TYR 9 3.013 -2.845 6.781 46 HB2 TYR 9 HB2 TYR 9 5.113 -1.736 4.815 47 HB3 TYR 9 HB3 TYR 9 5.233 -3.262 5.713 48 HD1 TYR 9 HD2 TYR 9 3.359 -5.044 5.315 49 HD2 TYR 9 HD1 TYR 9 4.094 -1.784 2.613 50 HE1 TYR 9 HE2 TYR 9 2.247 -6.292 3.505 51 HE2 TYR 9 HE1 TYR 9 2.928 -3.002 0.818 52 HH TYR 9 HH TYR 9 1.688 -6.327 1.173 53 H PHE 10 H PHE 10 5.188 -2.763 8.103 54 HA PHE 10 HA PHE 10 5.846 0.053 8.877 55 HB2 PHE 10 HB2 PHE 10 4.988 -2.290 10.685 56 HB3 PHE 10 HB3 PHE 10 5.829 -0.869 11.316 57 HD1 PHE 10 HD1 PHE 10 2.676 -1.973 9.600 58 HD2 PHE 10 HD2 PHE 10 4.733 1.343 11.404 59 HE1 PHE 10 HE1 PHE 10 0.518 -0.800 9.919 60 HE2 PHE 10 HE2 PHE 10 2.564 2.477 11.789 61 HZ PHE 10 HZ PHE 10 0.446 1.321 11.209 62 H VAL 11 H VAL 11 7.856 -0.001 10.373 63 HA VAL 11 HA VAL 11 9.829 -1.831 9.029 64 HB VAL 11 HB VAL 11 11.488 -0.154 9.407 65 HG11 VAL 11 HG11 VAL 11 10.555 1.926 8.444 66 HG12 VAL 11 HG12 VAL 11 9.938 0.481 7.589 67 HG13 VAL 11 HG13 VAL 11 8.895 1.370 8.727 68 HG21 VAL 11 HG21 VAL 11 11.065 1.910 10.830 69 HG22 VAL 11 HG22 VAL 11 9.588 1.119 11.450 70 HG23 VAL 11 HG23 VAL 11 11.181 0.421 11.779 71 H ARG 12 H ARG 12 11.869 -1.869 11.015 72 HA ARG 12 HA ARG 12 10.529 -3.462 13.100 73 HB2 ARG 12 HB2 ARG 12 13.504 -2.767 12.827 74 HB3 ARG 12 HB3 ARG 12 12.747 -3.947 13.927 75 HG2 ARG 12 HG2 ARG 12 11.769 -5.061 11.728 76 HG3 ARG 12 HG3 ARG 12 12.952 -4.066 10.851 77 HD2 ARG 12 HD2 ARG 12 13.538 -6.114 13.064 78 HD3 ARG 12 HD3 ARG 12 13.763 -6.455 11.365 79 HE ARG 12 HE ARG 12 15.519 -4.949 13.190 80 HH11 ARG 12 HH11 ARG 12 14.675 -5.299 9.686 81 HH12 ARG 12 HH12 ARG 12 16.288 -4.811 9.193 82 HH21 ARG 12 HH21 ARG 12 17.532 -4.327 12.432 83 HH22 ARG 12 HH22 ARG 12 17.864 -4.259 10.701 84 H GLY 13 H GLY 13 9.144 -1.383 13.624 85 HA2 GLY 13 HA3 GLY 13 8.625 -0.085 15.478 86 HA3 GLY 13 HA2 GLY 13 10.158 -0.590 16.191 87 H ASP 14 H ASP 14 8.722 1.759 13.745 88 HA ASP 14 HA ASP 14 10.084 3.826 15.133 89 HB2 ASP 14 HB2 ASP 14 11.937 2.686 13.462 90 HB3 ASP 14 HB3 ASP 14 11.236 3.823 12.310 91 H THR 15 H THR 15 9.035 3.351 11.637 92 HA THR 15 HA THR 15 6.627 4.813 12.061 93 HB THR 15 HB THR 15 7.920 6.868 12.169 94 HG1 THR 15 HG1 THR 15 7.324 7.839 10.088 95 HG21 THR 15 HG21 THR 15 10.151 5.982 11.491 96 HG22 THR 15 HG22 THR 15 9.750 7.448 10.567 97 HG23 THR 15 HG23 THR 15 9.598 5.848 9.792 98 HA PRO 16 HA PRO 16 6.316 2.373 8.327 99 HB2 PRO 16 HB2 PRO 16 3.936 3.246 7.170 100 HB3 PRO 16 HB3 PRO 16 3.954 2.451 8.772 101 HG2 PRO 16 HG2 PRO 16 4.080 5.469 8.266 102 HG3 PRO 16 HG3 PRO 16 2.828 4.618 9.225 103 HD2 PRO 16 HD2 PRO 16 4.969 5.723 10.486 104 HD3 PRO 16 HD3 PRO 16 4.500 4.047 10.959 105 H ILE 17 H ILE 17 6.200 2.570 5.802 106 HA ILE 17 HA ILE 17 7.109 5.279 4.885 107 HB ILE 17 HB ILE 17 8.410 2.690 3.914 108 HG12 ILE 17 HG12 ILE 17 9.441 4.363 6.271 109 HG13 ILE 17 HG13 ILE 17 8.839 2.687 6.335 110 HG21 ILE 17 HG21 ILE 17 8.618 5.016 2.631 111 HG22 ILE 17 HG22 ILE 17 9.604 5.530 4.010 112 HG23 ILE 17 HG23 ILE 17 10.121 4.162 2.979 113 HD11 ILE 17 HD11 ILE 17 11.392 3.599 4.861 114 HD12 ILE 17 HD12 ILE 17 11.305 2.614 6.321 115 HD13 ILE 17 HD13 ILE 17 10.699 1.949 4.784 116 H SER 18 H SER 18 4.401 4.186 4.660 117 HA SER 18 HA SER 18 3.960 4.493 1.906 118 HB2 SER 18 HB2 SER 18 3.323 1.973 1.409 119 HB3 SER 18 HB3 SER 18 5.037 2.392 1.300 120 HG SER 18 HG SER 18 4.733 0.528 2.710 121 H PHE 19 H PHE 19 1.653 4.085 1.296 122 HA PHE 19 HA PHE 19 -0.099 3.126 3.456 123 HB2 PHE 19 HB2 PHE 19 -0.334 5.960 2.270 124 HB3 PHE 19 HB3 PHE 19 -1.419 5.275 3.484 125 HD1 PHE 19 HD1 PHE 19 2.101 6.387 2.775 126 HD2 PHE 19 HD2 PHE 19 -0.796 5.510 5.835 127 HE1 PHE 19 HE1 PHE 19 3.684 7.171 4.499 128 HE2 PHE 19 HE2 PHE 19 0.777 6.334 7.553 129 HZ PHE 19 HZ PHE 19 3.001 7.218 6.884 130 H TYR 20 H TYR 20 -2.560 3.413 2.614 131 HA TYR 20 HA TYR 20 -2.659 1.424 0.596 132 HB2 TYR 20 HB2 TYR 20 -4.789 3.430 1.573 133 HB3 TYR 20 HB3 TYR 20 -5.161 2.086 0.482 134 HD1 TYR 20 HD1 TYR 20 -2.712 0.966 2.976 135 HD2 TYR 20 HD2 TYR 20 -6.885 1.794 2.337 136 HE1 TYR 20 HE1 TYR 20 -3.287 -0.652 4.702 137 HE2 TYR 20 HE2 TYR 20 -7.462 0.180 4.112 138 HH TYR 20 HH TYR 20 -5.036 -1.776 5.863 139 H GLY 21 H GLY 21 -4.123 1.727 -1.565 140 HA2 GLY 21 HA3 GLY 21 -4.556 2.992 -3.508 141 HA3 GLY 21 HA2 GLY 21 -3.743 4.393 -2.778 Start of MODEL 11 1 H1 GLY 1 H GLY 1 2.303 0.074 0.660 2 HA2 GLY 1 HA3 GLY 1 2.959 -0.145 -1.555 3 HA3 GLY 1 HA2 GLY 1 1.428 -0.988 -1.863 4 H GLY 2 H GLY 2 1.492 2.396 -0.494 5 HA2 GLY 2 HA3 GLY 2 1.434 3.693 -3.069 6 HA3 GLY 2 HA2 GLY 2 -0.222 3.370 -2.475 7 H ALA 3 H ALA 3 -0.788 5.648 -1.967 8 HA ALA 3 HA ALA 3 0.689 6.744 0.382 9 HB1 ALA 3 HB1 ALA 3 1.035 8.921 -0.761 10 HB2 ALA 3 HB2 ALA 3 1.878 7.615 -1.643 11 HB3 ALA 3 HB3 ALA 3 0.327 8.253 -2.266 12 H GLY 4 H GLY 4 -1.852 5.563 0.477 13 HA2 GLY 4 HA3 GLY 4 -3.836 7.773 0.317 14 HA3 GLY 4 HA2 GLY 4 -4.141 6.058 0.637 15 H HIS 5 H HIS 5 -5.289 6.382 2.669 16 HA HIS 5 HA HIS 5 -4.041 8.140 4.702 17 HB2 HIS 5 HB2 HIS 5 -6.787 6.852 4.389 18 HB3 HIS 5 HB3 HIS 5 -6.187 7.112 6.030 19 HD1 HIS 5 HD1 HIS 5 -6.168 9.284 2.902 20 HD2 HIS 5 HD2 HIS 5 -6.958 9.369 7.031 21 HE1 HIS 5 HE1 HIS 5 -6.882 11.663 3.421 22 H VAL 6 H VAL 6 -4.645 4.543 4.282 23 HA VAL 6 HA VAL 6 -3.923 4.264 7.138 24 HB VAL 6 HB VAL 6 -4.990 2.259 5.122 25 HG11 VAL 6 HG11 VAL 6 -5.494 0.791 7.065 26 HG12 VAL 6 HG12 VAL 6 -3.747 1.120 7.015 27 HG13 VAL 6 HG13 VAL 6 -4.795 1.981 8.182 28 HG21 VAL 6 HG21 VAL 6 -7.176 2.542 6.320 29 HG22 VAL 6 HG22 VAL 6 -6.447 3.812 7.343 30 HG23 VAL 6 HG23 VAL 6 -6.655 4.077 5.593 31 HA PRO 7 HA PRO 7 0.197 3.094 5.650 32 HB2 PRO 7 HB2 PRO 7 1.293 1.778 7.823 33 HB3 PRO 7 HB3 PRO 7 1.039 3.546 7.735 34 HG2 PRO 7 HG2 PRO 7 -0.856 1.509 8.975 35 HG3 PRO 7 HG3 PRO 7 -0.213 3.001 9.743 36 HD2 PRO 7 HD2 PRO 7 -2.674 3.012 8.640 37 HD3 PRO 7 HD3 PRO 7 -1.601 4.419 8.302 38 H GLU 8 H GLU 8 1.090 1.236 4.463 39 HA GLU 8 HA GLU 8 -0.640 -1.169 4.430 40 HB2 GLU 8 HB2 GLU 8 1.872 -0.507 2.826 41 HB3 GLU 8 HB3 GLU 8 0.859 -1.959 2.596 42 HG2 GLU 8 HG2 GLU 8 -1.093 -0.525 2.032 43 HG3 GLU 8 HG3 GLU 8 -0.084 0.932 2.205 44 H TYR 9 H TYR 9 2.881 -0.284 5.067 45 HA TYR 9 HA TYR 9 3.132 -2.848 6.606 46 HB2 TYR 9 HB2 TYR 9 5.165 -1.586 4.660 47 HB3 TYR 9 HB3 TYR 9 5.345 -3.147 5.483 48 HD1 TYR 9 HD2 TYR 9 3.502 -4.953 5.042 49 HD2 TYR 9 HD1 TYR 9 4.152 -1.574 2.460 50 HE1 TYR 9 HE2 TYR 9 2.412 -6.161 3.193 51 HE2 TYR 9 HE1 TYR 9 3.016 -2.767 0.621 52 HH TYR 9 HH TYR 9 1.844 -6.125 0.865 53 H PHE 10 H PHE 10 5.344 -2.735 7.884 54 HA PHE 10 HA PHE 10 5.947 0.078 8.707 55 HB2 PHE 10 HB2 PHE 10 5.174 -2.313 10.492 56 HB3 PHE 10 HB3 PHE 10 6.003 -0.885 11.125 57 HD1 PHE 10 HD1 PHE 10 2.834 -2.033 9.467 58 HD2 PHE 10 HD2 PHE 10 4.862 1.303 11.268 59 HE1 PHE 10 HE1 PHE 10 0.661 -0.903 9.832 60 HE2 PHE 10 HE2 PHE 10 2.679 2.392 11.703 61 HZ PHE 10 HZ PHE 10 0.573 1.205 11.143 62 H VAL 11 H VAL 11 7.985 0.054 10.146 63 HA VAL 11 HA VAL 11 9.970 -1.736 8.765 64 HB VAL 11 HB VAL 11 11.606 -0.034 9.127 65 HG11 VAL 11 HG11 VAL 11 8.982 1.460 8.505 66 HG12 VAL 11 HG12 VAL 11 10.628 2.040 8.198 67 HG13 VAL 11 HG13 VAL 11 10.015 0.597 7.339 68 HG21 VAL 11 HG21 VAL 11 11.342 0.520 11.500 69 HG22 VAL 11 HG22 VAL 11 11.165 2.017 10.574 70 HG23 VAL 11 HG23 VAL 11 9.723 1.181 11.218 71 H ARG 12 H ARG 12 12.032 -1.766 10.717 72 HA ARG 12 HA ARG 12 10.781 -3.390 12.809 73 HB2 ARG 12 HB2 ARG 12 13.685 -2.446 12.630 74 HB3 ARG 12 HB3 ARG 12 13.003 -3.718 13.672 75 HG2 ARG 12 HG2 ARG 12 12.167 -4.666 11.197 76 HG3 ARG 12 HG3 ARG 12 13.618 -3.778 10.682 77 HD2 ARG 12 HD2 ARG 12 13.408 -5.994 12.783 78 HD3 ARG 12 HD3 ARG 12 14.148 -6.154 11.152 79 HE ARG 12 HE ARG 12 15.574 -4.095 12.459 80 HH11 ARG 12 HH11 ARG 12 14.997 -7.628 12.896 81 HH12 ARG 12 HH12 ARG 12 16.513 -7.838 13.759 82 HH21 ARG 12 HH21 ARG 12 17.500 -4.475 13.563 83 HH22 ARG 12 HH22 ARG 12 17.913 -6.100 14.117 84 H GLY 13 H GLY 13 9.253 -1.437 13.404 85 HA2 GLY 13 HA3 GLY 13 8.678 -0.090 15.206 86 HA3 GLY 13 HA2 GLY 13 10.192 -0.607 15.956 87 H ASP 14 H ASP 14 8.817 1.782 13.529 88 HA ASP 14 HA ASP 14 10.189 3.820 14.968 89 HB2 ASP 14 HB2 ASP 14 12.022 2.697 13.269 90 HB3 ASP 14 HB3 ASP 14 11.324 3.857 12.137 91 H THR 15 H THR 15 9.113 3.387 11.479 92 HA THR 15 HA THR 15 6.703 4.829 11.949 93 HB THR 15 HB THR 15 7.953 6.887 12.064 94 HG1 THR 15 HG1 THR 15 7.334 7.876 9.999 95 HG21 THR 15 HG21 THR 15 9.633 5.922 9.655 96 HG22 THR 15 HG22 THR 15 10.201 6.037 11.347 97 HG23 THR 15 HG23 THR 15 9.773 7.511 10.450 98 HA PRO 16 HA PRO 16 6.370 2.413 8.190 99 HB2 PRO 16 HB2 PRO 16 3.959 3.263 7.085 100 HB3 PRO 16 HB3 PRO 16 4.020 2.446 8.677 101 HG2 PRO 16 HG2 PRO 16 4.080 5.469 8.202 102 HG3 PRO 16 HG3 PRO 16 2.861 4.587 9.174 103 HD2 PRO 16 HD2 PRO 16 5.002 5.715 10.409 104 HD3 PRO 16 HD3 PRO 16 4.571 4.026 10.872 105 H ILE 17 H ILE 17 6.210 2.643 5.670 106 HA ILE 17 HA ILE 17 7.030 5.379 4.768 107 HB ILE 17 HB ILE 17 8.413 2.847 3.761 108 HG12 ILE 17 HG12 ILE 17 9.414 4.555 6.108 109 HG13 ILE 17 HG13 ILE 17 8.873 2.859 6.178 110 HG21 ILE 17 HG21 ILE 17 8.505 5.183 2.487 111 HG22 ILE 17 HG22 ILE 17 9.495 5.730 3.850 112 HG23 ILE 17 HG23 ILE 17 10.046 4.386 2.805 113 HD11 ILE 17 HD11 ILE 17 11.346 2.886 6.128 114 HD12 ILE 17 HD12 ILE 17 10.737 2.187 4.607 115 HD13 ILE 17 HD13 ILE 17 11.367 3.863 4.662 116 H SER 18 H SER 18 4.371 4.272 4.564 117 HA SER 18 HA SER 18 3.869 4.649 1.853 118 HB2 SER 18 HB2 SER 18 3.236 2.177 1.206 119 HB3 SER 18 HB3 SER 18 4.944 2.580 1.102 120 HG SER 18 HG SER 18 3.770 1.271 3.366 121 H PHE 19 H PHE 19 1.545 4.224 1.270 122 HA PHE 19 HA PHE 19 -0.126 3.158 3.450 123 HB2 PHE 19 HB2 PHE 19 -0.459 6.008 2.333 124 HB3 PHE 19 HB3 PHE 19 -1.502 5.263 3.550 125 HD1 PHE 19 HD1 PHE 19 1.974 6.484 2.800 126 HD2 PHE 19 HD2 PHE 19 -0.829 5.448 5.895 127 HE1 PHE 19 HE1 PHE 19 3.572 7.267 4.511 128 HE2 PHE 19 HE2 PHE 19 0.751 6.282 7.601 129 HZ PHE 19 HZ PHE 19 2.937 7.242 6.909 130 H TYR 20 H TYR 20 -2.622 3.389 2.658 131 HA TYR 20 HA TYR 20 -2.669 1.426 0.610 132 HB2 TYR 20 HB2 TYR 20 -4.872 3.330 1.612 133 HB3 TYR 20 HB3 TYR 20 -5.171 1.986 0.491 134 HD1 TYR 20 HD1 TYR 20 -2.697 0.938 2.984 135 HD2 TYR 20 HD2 TYR 20 -6.899 1.607 2.355 136 HE1 TYR 20 HE1 TYR 20 -3.218 -0.720 4.704 137 HE2 TYR 20 HE2 TYR 20 -7.417 -0.029 4.114 138 HH TYR 20 HH TYR 20 -6.536 -1.641 5.642 139 H GLY 21 H GLY 21 -4.065 1.711 -1.580 140 HA2 GLY 21 HA3 GLY 21 -2.723 3.585 -3.232 141 HA3 GLY 21 HA2 GLY 21 -4.291 2.832 -3.624 Start of MODEL 12 1 H1 GLY 1 H GLY 1 2.120 0.137 0.540 2 HA2 GLY 1 HA3 GLY 1 2.736 -0.058 -1.689 3 HA3 GLY 1 HA2 GLY 1 1.177 -0.854 -1.988 4 H GLY 2 H GLY 2 1.453 2.504 -0.556 5 HA2 GLY 2 HA3 GLY 2 1.321 3.862 -3.086 6 HA3 GLY 2 HA2 GLY 2 -0.323 3.576 -2.445 7 H ALA 3 H ALA 3 -0.792 5.868 -1.888 8 HA ALA 3 HA ALA 3 0.769 6.849 0.457 9 HB1 ALA 3 HB1 ALA 3 0.432 8.430 -2.153 10 HB2 ALA 3 HB2 ALA 3 1.192 9.033 -0.645 11 HB3 ALA 3 HB3 ALA 3 1.960 7.707 -1.566 12 H GLY 4 H GLY 4 -1.836 5.780 0.555 13 HA2 GLY 4 HA3 GLY 4 -3.706 8.093 0.495 14 HA3 GLY 4 HA2 GLY 4 -4.093 6.385 0.768 15 H HIS 5 H HIS 5 -5.224 6.744 2.816 16 HA HIS 5 HA HIS 5 -3.846 8.339 4.889 17 HB2 HIS 5 HB2 HIS 5 -6.635 7.085 4.676 18 HB3 HIS 5 HB3 HIS 5 -5.946 7.410 6.270 19 HD1 HIS 5 HD1 HIS 5 -6.903 9.318 3.167 20 HD2 HIS 5 HD2 HIS 5 -5.765 9.866 7.177 21 HE1 HIS 5 HE1 HIS 5 -7.322 11.770 3.675 22 H VAL 6 H VAL 6 -4.643 4.788 4.369 23 HA VAL 6 HA VAL 6 -3.879 4.388 7.194 24 HB VAL 6 HB VAL 6 -5.040 2.478 5.138 25 HG11 VAL 6 HG11 VAL 6 -3.816 1.243 6.981 26 HG12 VAL 6 HG12 VAL 6 -4.820 2.103 8.186 27 HG13 VAL 6 HG13 VAL 6 -5.572 0.971 7.042 28 HG21 VAL 6 HG21 VAL 6 -6.635 4.338 5.685 29 HG22 VAL 6 HG22 VAL 6 -7.198 2.801 6.375 30 HG23 VAL 6 HG23 VAL 6 -6.413 4.016 7.424 31 HA PRO 7 HA PRO 7 0.181 3.112 5.638 32 HB2 PRO 7 HB2 PRO 7 1.249 1.697 7.768 33 HB3 PRO 7 HB3 PRO 7 1.060 3.474 7.728 34 HG2 PRO 7 HG2 PRO 7 -0.904 1.480 8.932 35 HG3 PRO 7 HG3 PRO 7 -0.198 2.928 9.730 36 HD2 PRO 7 HD2 PRO 7 -2.663 3.057 8.656 37 HD3 PRO 7 HD3 PRO 7 -1.543 4.433 8.338 38 H GLU 8 H GLU 8 1.015 1.249 4.404 39 HA GLU 8 HA GLU 8 -0.812 -1.085 4.322 40 HB2 GLU 8 HB2 GLU 8 1.705 -0.483 2.697 41 HB3 GLU 8 HB3 GLU 8 0.632 -1.888 2.455 42 HG2 GLU 8 HG2 GLU 8 -1.272 -0.369 1.952 43 HG3 GLU 8 HG3 GLU 8 -0.204 1.045 2.135 44 H TYR 9 H TYR 9 2.775 -0.385 4.864 45 HA TYR 9 HA TYR 9 2.900 -2.955 6.416 46 HB2 TYR 9 HB2 TYR 9 4.961 -1.813 4.430 47 HB3 TYR 9 HB3 TYR 9 5.087 -3.367 5.277 48 HD1 TYR 9 HD2 TYR 9 3.175 -5.111 4.886 49 HD2 TYR 9 HD1 TYR 9 3.889 -1.790 2.252 50 HE1 TYR 9 HE2 TYR 9 1.994 -6.292 3.074 51 HE2 TYR 9 HE1 TYR 9 2.639 -2.933 0.464 52 HH TYR 9 HH TYR 9 1.372 -6.253 0.759 53 H PHE 10 H PHE 10 5.100 -2.976 7.689 54 HA PHE 10 HA PHE 10 5.844 -0.204 8.556 55 HB2 PHE 10 HB2 PHE 10 4.984 -2.604 10.288 56 HB3 PHE 10 HB3 PHE 10 5.868 -1.225 10.954 57 HD1 PHE 10 HD1 PHE 10 2.650 -2.199 9.289 58 HD2 PHE 10 HD2 PHE 10 4.829 1.006 11.151 59 HE1 PHE 10 HE1 PHE 10 0.526 -0.998 9.720 60 HE2 PHE 10 HE2 PHE 10 2.697 2.169 11.641 61 HZ PHE 10 HZ PHE 10 0.538 1.077 11.086 62 H VAL 11 H VAL 11 7.891 -0.373 10.002 63 HA VAL 11 HA VAL 11 9.783 -2.190 8.528 64 HB VAL 11 HB VAL 11 11.485 -0.559 8.906 65 HG11 VAL 11 HG11 VAL 11 10.573 1.575 8.063 66 HG12 VAL 11 HG12 VAL 11 9.889 0.184 7.173 67 HG13 VAL 11 HG13 VAL 11 8.909 1.051 8.382 68 HG21 VAL 11 HG21 VAL 11 11.162 1.450 10.422 69 HG22 VAL 11 HG22 VAL 11 9.688 0.671 11.064 70 HG23 VAL 11 HG23 VAL 11 11.275 -0.077 11.307 71 H ARG 12 H ARG 12 11.870 -2.368 10.386 72 HA ARG 12 HA ARG 12 10.735 -4.031 12.483 73 HB2 ARG 12 HB2 ARG 12 13.017 -4.349 11.437 74 HB3 ARG 12 HB3 ARG 12 13.540 -2.838 12.203 75 HG2 ARG 12 HG2 ARG 12 12.428 -4.390 14.370 76 HG3 ARG 12 HG3 ARG 12 13.266 -5.591 13.370 77 HD2 ARG 12 HD2 ARG 12 14.422 -3.028 14.577 78 HD3 ARG 12 HD3 ARG 12 14.782 -4.710 15.103 79 HE ARG 12 HE ARG 12 15.500 -4.540 12.362 80 HH11 ARG 12 HH11 ARG 12 16.531 -3.092 15.500 81 HH12 ARG 12 HH12 ARG 12 18.156 -2.789 14.904 82 HH21 ARG 12 HH21 ARG 12 17.609 -4.111 11.699 83 HH22 ARG 12 HH22 ARG 12 18.764 -3.364 12.805 84 H GLY 13 H GLY 13 9.133 -2.111 13.184 85 HA2 GLY 13 HA3 GLY 13 8.575 -0.689 14.933 86 HA3 GLY 13 HA2 GLY 13 10.047 -1.280 15.710 87 H ASP 14 H ASP 14 8.798 1.243 13.359 88 HA ASP 14 HA ASP 14 10.269 3.158 14.862 89 HB2 ASP 14 HB2 ASP 14 12.061 2.040 13.137 90 HB3 ASP 14 HB3 ASP 14 11.398 3.244 12.029 91 H THR 15 H THR 15 9.165 2.904 11.363 92 HA THR 15 HA THR 15 6.822 4.432 11.904 93 HB THR 15 HB THR 15 8.175 6.426 12.064 94 HG1 THR 15 HG1 THR 15 7.561 7.506 10.039 95 HG21 THR 15 HG21 THR 15 9.992 7.019 10.441 96 HG22 THR 15 HG22 THR 15 9.762 5.469 9.592 97 HG23 THR 15 HG23 THR 15 10.366 5.495 11.274 98 HA PRO 16 HA PRO 16 6.353 2.145 8.080 99 HB2 PRO 16 HB2 PRO 16 3.959 3.113 7.036 100 HB3 PRO 16 HB3 PRO 16 4.007 2.252 8.603 101 HG2 PRO 16 HG2 PRO 16 4.181 5.283 8.214 102 HG3 PRO 16 HG3 PRO 16 2.942 4.419 9.177 103 HD2 PRO 16 HD2 PRO 16 5.143 5.429 10.414 104 HD3 PRO 16 HD3 PRO 16 4.648 3.748 10.838 105 H ILE 17 H ILE 17 6.173 2.471 5.570 106 HA ILE 17 HA ILE 17 7.104 5.205 4.762 107 HB ILE 17 HB ILE 17 8.342 2.646 3.647 108 HG12 ILE 17 HG12 ILE 17 9.441 4.205 6.052 109 HG13 ILE 17 HG13 ILE 17 8.827 2.533 6.057 110 HG21 ILE 17 HG21 ILE 17 10.060 4.133 2.741 111 HG22 ILE 17 HG22 ILE 17 8.561 5.017 2.457 112 HG23 ILE 17 HG23 ILE 17 9.580 5.464 3.835 113 HD11 ILE 17 HD11 ILE 17 11.288 2.447 5.997 114 HD12 ILE 17 HD12 ILE 17 10.652 1.848 4.445 115 HD13 ILE 17 HD13 ILE 17 11.359 3.488 4.576 116 H SER 18 H SER 18 4.377 4.154 4.562 117 HA SER 18 HA SER 18 3.879 4.590 1.823 118 HB2 SER 18 HB2 SER 18 3.169 2.155 1.210 119 HB3 SER 18 HB3 SER 18 4.918 2.414 1.216 120 HG SER 18 HG SER 18 4.353 0.544 2.536 121 H PHE 19 H PHE 19 1.531 4.259 1.273 122 HA PHE 19 HA PHE 19 -0.169 3.232 3.442 123 HB2 PHE 19 HB2 PHE 19 -0.400 6.118 2.399 124 HB3 PHE 19 HB3 PHE 19 -1.458 5.388 3.612 125 HD1 PHE 19 HD1 PHE 19 2.047 6.509 2.854 126 HD2 PHE 19 HD2 PHE 19 -0.754 5.481 5.952 127 HE1 PHE 19 HE1 PHE 19 3.688 7.193 4.567 128 HE2 PHE 19 HE2 PHE 19 0.867 6.221 7.661 129 HZ PHE 19 HZ PHE 19 3.077 7.123 6.971 130 H TYR 20 H TYR 20 -2.658 3.568 2.692 131 HA TYR 20 HA TYR 20 -2.807 1.680 0.589 132 HB2 TYR 20 HB2 TYR 20 -4.919 3.656 1.656 133 HB3 TYR 20 HB3 TYR 20 -5.295 2.353 0.511 134 HD1 TYR 20 HD1 TYR 20 -2.858 1.105 2.937 135 HD2 TYR 20 HD2 TYR 20 -7.021 2.045 2.395 136 HE1 TYR 20 HE1 TYR 20 -3.444 -0.584 4.592 137 HE2 TYR 20 HE2 TYR 20 -7.606 0.369 4.109 138 HH TYR 20 HH TYR 20 -5.215 -1.768 5.678 139 H GLY 21 H GLY 21 -4.174 2.039 -1.578 140 HA2 GLY 21 HA3 GLY 21 -4.182 4.714 -2.635 141 HA3 GLY 21 HA2 GLY 21 -2.757 3.819 -3.237 Start of MODEL 13 1 H1 GLY 1 H GLY 1 2.299 -0.278 0.654 2 HA2 GLY 1 HA3 GLY 1 2.862 -0.254 -1.590 3 HA3 GLY 1 HA2 GLY 1 1.358 -1.175 -1.837 4 H GLY 2 H GLY 2 1.497 2.248 -0.540 5 HA2 GLY 2 HA3 GLY 2 1.112 3.489 -3.080 6 HA3 GLY 2 HA2 GLY 2 -0.486 3.096 -2.385 7 H ALA 3 H ALA 3 -1.148 5.338 -1.945 8 HA ALA 3 HA ALA 3 0.353 6.608 0.296 9 HB1 ALA 3 HB1 ALA 3 -0.155 7.964 -2.408 10 HB2 ALA 3 HB2 ALA 3 0.590 8.736 -0.971 11 HB3 ALA 3 HB3 ALA 3 1.441 7.411 -1.817 12 H GLY 4 H GLY 4 -2.182 5.352 0.496 13 HA2 GLY 4 HA3 GLY 4 -4.194 7.533 0.372 14 HA3 GLY 4 HA2 GLY 4 -4.460 5.829 0.786 15 H HIS 5 H HIS 5 -5.517 6.235 2.859 16 HA HIS 5 HA HIS 5 -4.127 8.033 4.770 17 HB2 HIS 5 HB2 HIS 5 -6.859 6.630 4.798 18 HB3 HIS 5 HB3 HIS 5 -6.116 7.271 6.278 19 HD1 HIS 5 HD1 HIS 5 -8.154 8.813 6.382 20 HD2 HIS 5 HD2 HIS 5 -5.430 9.574 3.266 21 HE1 HIS 5 HE1 HIS 5 -8.626 11.172 5.624 22 H VAL 6 H VAL 6 -4.778 4.430 4.477 23 HA VAL 6 HA VAL 6 -3.940 4.218 7.309 24 HB VAL 6 HB VAL 6 -5.050 2.146 5.389 25 HG11 VAL 6 HG11 VAL 6 -4.724 1.970 8.451 26 HG12 VAL 6 HG12 VAL 6 -5.454 0.741 7.392 27 HG13 VAL 6 HG13 VAL 6 -3.712 1.095 7.259 28 HG21 VAL 6 HG21 VAL 6 -6.718 3.947 5.864 29 HG22 VAL 6 HG22 VAL 6 -7.189 2.430 6.664 30 HG23 VAL 6 HG23 VAL 6 -6.447 3.747 7.618 31 HA PRO 7 HA PRO 7 0.126 3.119 5.669 32 HB2 PRO 7 HB2 PRO 7 1.339 1.848 7.817 33 HB3 PRO 7 HB3 PRO 7 1.084 3.619 7.698 34 HG2 PRO 7 HG2 PRO 7 -0.718 1.600 9.090 35 HG3 PRO 7 HG3 PRO 7 -0.076 3.138 9.766 36 HD2 PRO 7 HD2 PRO 7 -2.596 3.051 8.777 37 HD3 PRO 7 HD3 PRO 7 -1.561 4.473 8.354 38 H GLU 8 H GLU 8 1.071 1.256 4.516 39 HA GLU 8 HA GLU 8 -0.676 -1.131 4.473 40 HB2 GLU 8 HB2 GLU 8 1.880 -0.538 2.895 41 HB3 GLU 8 HB3 GLU 8 0.834 -1.974 2.683 42 HG2 GLU 8 HG2 GLU 8 -1.099 -0.475 2.135 43 HG3 GLU 8 HG3 GLU 8 -0.020 0.935 2.243 44 H TYR 9 H TYR 9 2.855 -0.361 5.166 45 HA TYR 9 HA TYR 9 2.824 -2.517 7.198 46 HB2 TYR 9 HB2 TYR 9 4.806 -3.653 6.079 47 HB3 TYR 9 HB3 TYR 9 3.324 -3.746 5.111 48 HD1 TYR 9 HD2 TYR 9 6.544 -1.816 5.518 49 HD2 TYR 9 HD1 TYR 9 3.270 -2.774 2.890 50 HE1 TYR 9 HE2 TYR 9 7.713 -0.708 3.641 51 HE2 TYR 9 HE1 TYR 9 4.442 -1.684 1.023 52 HH TYR 9 HH TYR 9 6.388 -0.489 0.333 53 H PHE 10 H PHE 10 5.152 -2.646 8.260 54 HA PHE 10 HA PHE 10 6.189 0.179 8.467 55 HB2 PHE 10 HB2 PHE 10 5.580 -1.877 10.663 56 HB3 PHE 10 HB3 PHE 10 6.459 -0.358 10.926 57 HD1 PHE 10 HD1 PHE 10 3.158 -1.768 9.754 58 HD2 PHE 10 HD2 PHE 10 5.245 1.771 11.047 59 HE1 PHE 10 HE1 PHE 10 0.995 -0.630 10.145 60 HE2 PHE 10 HE2 PHE 10 3.073 2.842 11.587 61 HZ PHE 10 HZ PHE 10 0.956 1.589 11.262 62 H VAL 11 H VAL 11 8.404 0.135 9.641 63 HA VAL 11 HA VAL 11 10.043 -1.925 8.220 64 HB VAL 11 HB VAL 11 11.880 -0.428 8.351 65 HG11 VAL 11 HG11 VAL 11 10.132 0.272 6.708 66 HG12 VAL 11 HG12 VAL 11 9.457 1.404 7.914 67 HG13 VAL 11 HG13 VAL 11 11.124 1.618 7.332 68 HG21 VAL 11 HG21 VAL 11 10.353 1.170 10.484 69 HG22 VAL 11 HG22 VAL 11 11.850 0.263 10.747 70 HG23 VAL 11 HG23 VAL 11 11.872 1.697 9.705 71 H ARG 12 H ARG 12 12.297 -2.039 9.940 72 HA ARG 12 HA ARG 12 11.317 -3.717 12.081 73 HB2 ARG 12 HB2 ARG 12 13.599 -3.823 10.806 74 HB3 ARG 12 HB3 ARG 12 14.097 -2.457 11.809 75 HG2 ARG 12 HG2 ARG 12 14.944 -4.279 13.038 76 HG3 ARG 12 HG3 ARG 12 13.380 -4.078 13.861 77 HD2 ARG 12 HD2 ARG 12 12.458 -5.974 12.320 78 HD3 ARG 12 HD3 ARG 12 14.037 -6.031 11.564 79 HE ARG 12 HE ARG 12 15.002 -7.165 13.288 80 HH11 ARG 12 HH11 ARG 12 11.819 -5.902 14.442 81 HH12 ARG 12 HH12 ARG 12 11.878 -6.904 15.883 82 HH21 ARG 12 HH21 ARG 12 14.992 -8.369 15.165 83 HH22 ARG 12 HH22 ARG 12 13.645 -8.265 16.299 84 H GLY 13 H GLY 13 9.715 -1.790 12.867 85 HA2 GLY 13 HA3 GLY 13 9.232 -0.404 14.668 86 HA3 GLY 13 HA2 GLY 13 10.793 -0.892 15.341 87 H ASP 14 H ASP 14 9.257 1.461 12.973 88 HA ASP 14 HA ASP 14 10.763 3.490 14.334 89 HB2 ASP 14 HB2 ASP 14 12.455 2.499 12.556 90 HB3 ASP 14 HB3 ASP 14 11.545 3.449 11.374 91 H THR 15 H THR 15 9.281 3.161 10.981 92 HA THR 15 HA THR 15 6.948 4.666 11.687 93 HB THR 15 HB THR 15 7.943 6.477 9.752 94 HG1 THR 15 HG1 THR 15 10.079 7.041 10.599 95 HG21 THR 15 HG21 THR 15 6.607 7.144 11.790 96 HG22 THR 15 HG22 THR 15 8.005 8.206 11.501 97 HG23 THR 15 HG23 THR 15 8.072 6.991 12.793 98 HA PRO 16 HA PRO 16 6.240 2.451 7.866 99 HB2 PRO 16 HB2 PRO 16 3.880 3.477 6.906 100 HB3 PRO 16 HB3 PRO 16 3.953 2.733 8.536 101 HG2 PRO 16 HG2 PRO 16 4.265 5.706 7.868 102 HG3 PRO 16 HG3 PRO 16 3.032 4.998 8.963 103 HD2 PRO 16 HD2 PRO 16 5.413 5.998 9.964 104 HD3 PRO 16 HD3 PRO 16 4.746 4.455 10.626 105 H ILE 17 H ILE 17 6.110 2.659 5.393 106 HA ILE 17 HA ILE 17 6.858 5.380 4.386 107 HB ILE 17 HB ILE 17 8.244 2.828 3.418 108 HG12 ILE 17 HG12 ILE 17 9.322 4.746 5.578 109 HG13 ILE 17 HG13 ILE 17 8.838 3.046 5.821 110 HG21 ILE 17 HG21 ILE 17 9.257 5.734 3.252 111 HG22 ILE 17 HG22 ILE 17 9.756 4.328 2.257 112 HG23 ILE 17 HG23 ILE 17 8.176 5.078 2.008 113 HD11 ILE 17 HD11 ILE 17 10.653 2.274 4.286 114 HD12 ILE 17 HD12 ILE 17 11.199 3.965 4.046 115 HD13 ILE 17 HD13 ILE 17 11.302 3.238 5.649 116 H SER 18 H SER 18 4.229 4.252 4.376 117 HA SER 18 HA SER 18 3.579 4.474 1.683 118 HB2 SER 18 HB2 SER 18 2.809 1.844 1.503 119 HB3 SER 18 HB3 SER 18 4.314 2.418 0.770 120 HG SER 18 HG SER 18 5.399 1.541 2.669 121 H PHE 19 H PHE 19 1.249 4.014 1.208 122 HA PHE 19 HA PHE 19 -0.336 3.091 3.492 123 HB2 PHE 19 HB2 PHE 19 -0.731 5.888 2.271 124 HB3 PHE 19 HB3 PHE 19 -1.733 5.182 3.548 125 HD1 PHE 19 HD2 PHE 19 1.703 6.425 2.651 126 HD2 PHE 19 HD1 PHE 19 -0.977 5.433 5.868 127 HE1 PHE 19 HE2 PHE 19 3.337 7.300 4.284 128 HE2 PHE 19 HE1 PHE 19 0.645 6.343 7.497 129 HZ PHE 19 HZ PHE 19 2.788 7.323 6.705 130 H TYR 20 H TYR 20 -2.841 3.236 2.801 131 HA TYR 20 HA TYR 20 -2.977 1.237 0.790 132 HB2 TYR 20 HB2 TYR 20 -5.129 3.146 1.884 133 HB3 TYR 20 HB3 TYR 20 -5.493 1.774 0.815 134 HD1 TYR 20 HD2 TYR 20 -2.860 0.761 3.150 135 HD2 TYR 20 HD1 TYR 20 -7.093 1.468 2.805 136 HE1 TYR 20 HE2 TYR 20 -3.267 -0.862 4.923 137 HE2 TYR 20 HE1 TYR 20 -7.497 -0.157 4.623 138 HH TYR 20 HH TYR 20 -4.907 -2.095 6.137 139 H GLY 21 H GLY 21 -4.552 1.454 -1.286 140 HA2 GLY 21 HA3 GLY 21 -5.164 2.666 -3.210 141 HA3 GLY 21 HA2 GLY 21 -4.456 4.133 -2.499 Start of MODEL 14 1 H1 GLY 1 H GLY 1 2.269 0.189 0.729 2 HA2 GLY 1 HA3 GLY 1 2.976 -0.207 -1.458 3 HA3 GLY 1 HA2 GLY 1 1.456 -1.070 -1.767 4 H GLY 2 H GLY 2 1.500 2.340 -0.497 5 HA2 GLY 2 HA3 GLY 2 1.423 3.572 -3.093 6 HA3 GLY 2 HA2 GLY 2 -0.235 3.258 -2.498 7 H ALA 3 H ALA 3 -0.832 5.524 -2.011 8 HA ALA 3 HA ALA 3 0.651 6.674 0.309 9 HB1 ALA 3 HB1 ALA 3 1.800 7.539 -1.742 10 HB2 ALA 3 HB2 ALA 3 0.230 8.144 -2.352 11 HB3 ALA 3 HB3 ALA 3 0.948 8.845 -0.866 12 H GLY 4 H GLY 4 -1.869 5.444 0.436 13 HA2 GLY 4 HA3 GLY 4 -3.894 7.609 0.273 14 HA3 GLY 4 HA2 GLY 4 -4.157 5.895 0.642 15 H HIS 5 H HIS 5 -5.307 6.260 2.654 16 HA HIS 5 HA HIS 5 -4.053 8.068 4.634 17 HB2 HIS 5 HB2 HIS 5 -6.799 6.797 4.337 18 HB3 HIS 5 HB3 HIS 5 -6.222 7.050 5.988 19 HD1 HIS 5 HD1 HIS 5 -5.282 9.460 6.549 20 HD2 HIS 5 HD2 HIS 5 -7.869 9.071 3.257 21 HE1 HIS 5 HE1 HIS 5 -6.189 11.776 6.126 22 H VAL 6 H VAL 6 -4.611 4.468 4.291 23 HA VAL 6 HA VAL 6 -3.882 4.233 7.158 24 HB VAL 6 HB VAL 6 -4.946 2.193 5.174 25 HG11 VAL 6 HG11 VAL 6 -5.429 0.762 7.137 26 HG12 VAL 6 HG12 VAL 6 -3.682 1.107 7.071 27 HG13 VAL 6 HG13 VAL 6 -4.732 1.972 8.241 28 HG21 VAL 6 HG21 VAL 6 -7.124 2.478 6.377 29 HG22 VAL 6 HG22 VAL 6 -6.408 3.776 7.376 30 HG23 VAL 6 HG23 VAL 6 -6.616 4.005 5.618 31 HA PRO 7 HA PRO 7 0.229 3.090 5.633 32 HB2 PRO 7 HB2 PRO 7 1.366 1.826 7.815 33 HB3 PRO 7 HB3 PRO 7 1.084 3.595 7.706 34 HG2 PRO 7 HG2 PRO 7 -0.760 1.539 8.991 35 HG3 PRO 7 HG3 PRO 7 -0.129 3.052 9.736 36 HD2 PRO 7 HD2 PRO 7 -2.608 3.018 8.658 37 HD3 PRO 7 HD3 PRO 7 -1.547 4.437 8.298 38 H GLU 8 H GLU 8 1.142 1.211 4.488 39 HA GLU 8 HA GLU 8 -0.565 -1.218 4.540 40 HB2 GLU 8 HB2 GLU 8 1.901 -0.585 2.849 41 HB3 GLU 8 HB3 GLU 8 0.880 -2.040 2.691 42 HG2 GLU 8 HG2 GLU 8 -1.081 -0.619 2.139 43 HG3 GLU 8 HG3 GLU 8 -0.069 0.845 2.241 44 H TYR 9 H TYR 9 2.958 -0.278 5.070 45 HA TYR 9 HA TYR 9 3.276 -2.800 6.678 46 HB2 TYR 9 HB2 TYR 9 5.255 -1.582 4.655 47 HB3 TYR 9 HB3 TYR 9 5.442 -3.129 5.508 48 HD1 TYR 9 HD2 TYR 9 3.586 -4.939 5.138 49 HD2 TYR 9 HD1 TYR 9 4.199 -1.610 2.480 50 HE1 TYR 9 HE2 TYR 9 2.463 -6.179 3.330 51 HE2 TYR 9 HE1 TYR 9 3.024 -2.832 0.685 52 HH TYR 9 HH TYR 9 1.868 -6.189 1.011 53 H PHE 10 H PHE 10 5.520 -2.638 7.898 54 HA PHE 10 HA PHE 10 6.124 0.205 8.624 55 HB2 PHE 10 HB2 PHE 10 5.441 -2.122 10.513 56 HB3 PHE 10 HB3 PHE 10 6.249 -0.636 11.051 57 HD1 PHE 10 HD1 PHE 10 3.086 -1.942 9.485 58 HD2 PHE 10 HD2 PHE 10 5.020 1.479 11.244 59 HE1 PHE 10 HE1 PHE 10 0.882 -0.867 9.831 60 HE2 PHE 10 HE2 PHE 10 2.804 2.494 11.694 61 HZ PHE 10 HZ PHE 10 0.734 1.253 11.118 62 H VAL 11 H VAL 11 8.221 0.292 9.925 63 HA VAL 11 HA VAL 11 10.156 -1.621 8.656 64 HB VAL 11 HB VAL 11 11.848 0.018 8.937 65 HG11 VAL 11 HG11 VAL 11 9.331 1.657 8.304 66 HG12 VAL 11 HG12 VAL 11 11.003 2.016 7.807 67 HG13 VAL 11 HG13 VAL 11 10.170 0.578 7.154 68 HG21 VAL 11 HG21 VAL 11 11.457 2.178 10.265 69 HG22 VAL 11 HG22 VAL 11 10.013 1.395 10.971 70 HG23 VAL 11 HG23 VAL 11 11.622 0.722 11.267 71 H ARG 12 H ARG 12 12.215 -1.575 10.664 72 HA ARG 12 HA ARG 12 10.914 -3.249 12.680 73 HB2 ARG 12 HB2 ARG 12 13.826 -2.299 12.619 74 HB3 ARG 12 HB3 ARG 12 13.112 -3.590 13.613 75 HG2 ARG 12 HG2 ARG 12 12.420 -4.679 11.262 76 HG3 ARG 12 HG3 ARG 12 13.589 -3.534 10.569 77 HD2 ARG 12 HD2 ARG 12 14.783 -5.584 10.899 78 HD3 ARG 12 HD3 ARG 12 15.336 -4.458 12.186 79 HE ARG 12 HE ARG 12 13.121 -6.035 13.162 80 HH11 ARG 12 HH11 ARG 12 16.565 -6.461 12.199 81 HH12 ARG 12 HH12 ARG 12 16.756 -7.859 13.249 82 HH21 ARG 12 HH21 ARG 12 13.460 -7.830 14.467 83 HH22 ARG 12 HH22 ARG 12 15.037 -8.624 14.510 84 H GLY 13 H GLY 13 9.359 -1.329 13.290 85 HA2 GLY 13 HA3 GLY 13 8.738 -0.000 15.094 86 HA3 GLY 13 HA2 GLY 13 10.251 -0.493 15.866 87 H ASP 14 H ASP 14 8.888 1.855 13.388 88 HA ASP 14 HA ASP 14 10.245 3.922 14.833 89 HB2 ASP 14 HB2 ASP 14 12.056 2.793 13.146 90 HB3 ASP 14 HB3 ASP 14 11.333 3.912 11.986 91 H THR 15 H THR 15 9.090 3.449 11.366 92 HA THR 15 HA THR 15 6.713 4.960 11.881 93 HB THR 15 HB THR 15 8.006 6.975 11.927 94 HG1 THR 15 HG1 THR 15 7.242 6.771 9.179 95 HG21 THR 15 HG21 THR 15 9.673 5.894 9.568 96 HG22 THR 15 HG22 THR 15 10.224 6.120 11.256 97 HG23 THR 15 HG23 THR 15 9.795 7.538 10.263 98 HA PRO 16 HA PRO 16 6.193 2.532 8.140 99 HB2 PRO 16 HB2 PRO 16 3.749 3.394 7.163 100 HB3 PRO 16 HB3 PRO 16 3.879 2.574 8.750 101 HG2 PRO 16 HG2 PRO 16 3.908 5.594 8.260 102 HG3 PRO 16 HG3 PRO 16 2.758 4.713 9.312 103 HD2 PRO 16 HD2 PRO 16 4.992 5.874 10.384 104 HD3 PRO 16 HD3 PRO 16 4.542 4.213 10.925 105 H ILE 17 H ILE 17 6.324 2.720 5.717 106 HA ILE 17 HA ILE 17 7.117 5.490 4.825 107 HB ILE 17 HB ILE 17 8.280 2.813 3.919 108 HG12 ILE 17 HG12 ILE 17 8.812 3.001 6.305 109 HG13 ILE 17 HG13 ILE 17 10.257 3.162 5.300 110 HG21 ILE 17 HG21 ILE 17 10.273 4.394 3.228 111 HG22 ILE 17 HG22 ILE 17 8.838 4.412 2.209 112 HG23 ILE 17 HG23 ILE 17 9.098 5.726 3.384 113 HD11 ILE 17 HD11 ILE 17 10.121 5.720 5.617 114 HD12 ILE 17 HD12 ILE 17 8.808 5.437 6.791 115 HD13 ILE 17 HD13 ILE 17 10.431 4.785 7.101 116 H SER 18 H SER 18 4.364 3.944 4.615 117 HA SER 18 HA SER 18 3.875 4.669 1.884 118 HB2 SER 18 HB2 SER 18 3.456 2.273 1.039 119 HB3 SER 18 HB3 SER 18 5.170 2.674 1.217 120 HG SER 18 HG SER 18 3.693 1.217 3.188 121 H PHE 19 H PHE 19 1.560 4.181 1.236 122 HA PHE 19 HA PHE 19 -0.107 3.094 3.431 123 HB2 PHE 19 HB2 PHE 19 -0.461 5.917 2.267 124 HB3 PHE 19 HB3 PHE 19 -1.487 5.185 3.512 125 HD1 PHE 19 HD1 PHE 19 1.971 6.413 2.707 126 HD2 PHE 19 HD2 PHE 19 -0.813 5.433 5.844 127 HE1 PHE 19 HE1 PHE 19 3.576 7.242 4.392 128 HE2 PHE 19 HE2 PHE 19 0.769 6.325 7.521 129 HZ PHE 19 HZ PHE 19 2.941 7.293 6.791 130 H TYR 20 H TYR 20 -2.609 3.318 2.645 131 HA TYR 20 HA TYR 20 -2.685 1.325 0.625 132 HB2 TYR 20 HB2 TYR 20 -4.857 3.272 1.615 133 HB3 TYR 20 HB3 TYR 20 -5.188 1.908 0.522 134 HD1 TYR 20 HD2 TYR 20 -2.697 0.873 2.998 135 HD2 TYR 20 HD1 TYR 20 -6.900 1.595 2.417 136 HE1 TYR 20 HE2 TYR 20 -3.205 -0.767 4.727 137 HE2 TYR 20 HE1 TYR 20 -7.411 -0.035 4.203 138 HH TYR 20 HH TYR 20 -4.914 -1.938 5.908 139 H GLY 21 H GLY 21 -4.095 1.570 -1.547 140 HA2 GLY 21 HA3 GLY 21 -2.756 3.586 -3.162 141 HA3 GLY 21 HA2 GLY 21 -4.084 2.532 -3.688 Start of MODEL 15 1 H1 GLY 1 H GLY 1 2.389 -0.060 0.953 2 HA2 GLY 1 HA3 GLY 1 3.157 -0.401 -1.217 3 HA3 GLY 1 HA2 GLY 1 1.701 -1.371 -1.522 4 H GLY 2 H GLY 2 1.433 2.062 -0.376 5 HA2 GLY 2 HA3 GLY 2 1.327 3.164 -3.063 6 HA3 GLY 2 HA2 GLY 2 -0.297 2.833 -2.391 7 H ALA 3 H ALA 3 -0.926 5.126 -2.027 8 HA ALA 3 HA ALA 3 0.580 6.425 0.194 9 HB1 ALA 3 HB1 ALA 3 0.878 8.517 -1.108 10 HB2 ALA 3 HB2 ALA 3 1.723 7.157 -1.905 11 HB3 ALA 3 HB3 ALA 3 0.154 7.730 -2.548 12 H GLY 4 H GLY 4 -1.954 5.223 0.421 13 HA2 GLY 4 HA3 GLY 4 -3.949 7.419 0.174 14 HA3 GLY 4 HA2 GLY 4 -4.241 5.723 0.606 15 H HIS 5 H HIS 5 -5.379 6.230 2.626 16 HA HIS 5 HA HIS 5 -4.018 8.026 4.548 17 HB2 HIS 5 HB2 HIS 5 -6.753 6.624 4.541 18 HB3 HIS 5 HB3 HIS 5 -6.044 7.302 6.020 19 HD1 HIS 5 HD1 HIS 5 -8.053 8.871 6.062 20 HD2 HIS 5 HD2 HIS 5 -5.308 9.500 2.934 21 HE1 HIS 5 HE1 HIS 5 -8.501 11.206 5.216 22 H VAL 6 H VAL 6 -4.681 4.421 4.291 23 HA VAL 6 HA VAL 6 -3.941 4.258 7.151 24 HB VAL 6 HB VAL 6 -4.987 2.145 5.240 25 HG11 VAL 6 HG11 VAL 6 -4.791 2.060 8.318 26 HG12 VAL 6 HG12 VAL 6 -5.487 0.800 7.273 27 HG13 VAL 6 HG13 VAL 6 -3.739 1.139 7.196 28 HG21 VAL 6 HG21 VAL 6 -6.671 3.963 5.596 29 HG22 VAL 6 HG22 VAL 6 -7.176 2.471 6.421 30 HG23 VAL 6 HG23 VAL 6 -6.469 3.816 7.363 31 HA PRO 7 HA PRO 7 0.187 3.076 5.688 32 HB2 PRO 7 HB2 PRO 7 1.308 1.888 7.923 33 HB3 PRO 7 HB3 PRO 7 1.041 3.651 7.745 34 HG2 PRO 7 HG2 PRO 7 -0.814 1.664 9.115 35 HG3 PRO 7 HG3 PRO 7 -0.189 3.211 9.785 36 HD2 PRO 7 HD2 PRO 7 -2.661 3.116 8.702 37 HD3 PRO 7 HD3 PRO 7 -1.609 4.525 8.284 38 H GLU 8 H GLU 8 1.103 1.146 4.615 39 HA GLU 8 HA GLU 8 -0.672 -1.217 4.664 40 HB2 GLU 8 HB2 GLU 8 1.915 -0.750 3.104 41 HB3 GLU 8 HB3 GLU 8 0.850 -2.166 2.942 42 HG2 GLU 8 HG2 GLU 8 -1.033 -0.693 2.242 43 HG3 GLU 8 HG3 GLU 8 0.034 0.728 2.345 44 H TYR 9 H TYR 9 2.852 -0.437 5.377 45 HA TYR 9 HA TYR 9 2.796 -2.539 7.467 46 HB2 TYR 9 HB2 TYR 9 4.822 -3.660 6.417 47 HB3 TYR 9 HB3 TYR 9 3.371 -3.787 5.409 48 HD1 TYR 9 HD2 TYR 9 6.559 -1.830 5.880 49 HD2 TYR 9 HD1 TYR 9 3.368 -2.833 3.175 50 HE1 TYR 9 HE2 TYR 9 7.764 -0.712 4.049 51 HE2 TYR 9 HE1 TYR 9 4.559 -1.678 1.346 52 HH TYR 9 HH TYR 9 7.810 -0.260 1.698 53 H PHE 10 H PHE 10 5.110 -2.583 8.578 54 HA PHE 10 HA PHE 10 6.061 0.268 8.747 55 HB2 PHE 10 HB2 PHE 10 5.459 -1.760 10.974 56 HB3 PHE 10 HB3 PHE 10 6.307 -0.226 11.233 57 HD1 PHE 10 HD1 PHE 10 3.053 -1.675 9.969 58 HD2 PHE 10 HD2 PHE 10 5.058 1.855 11.405 59 HE1 PHE 10 HE1 PHE 10 0.872 -0.544 10.252 60 HE2 PHE 10 HE2 PHE 10 2.859 2.911 11.848 61 HZ PHE 10 HZ PHE 10 0.768 1.672 11.368 62 H VAL 11 H VAL 11 8.257 0.373 9.886 63 HA VAL 11 HA VAL 11 9.980 -1.810 8.777 64 HB VAL 11 HB VAL 11 11.820 -0.334 8.895 65 HG11 VAL 11 HG11 VAL 11 10.115 0.292 7.123 66 HG12 VAL 11 HG12 VAL 11 9.480 1.549 8.221 67 HG13 VAL 11 HG13 VAL 11 11.153 1.653 7.630 68 HG21 VAL 11 HG21 VAL 11 11.739 1.918 10.074 69 HG22 VAL 11 HG22 VAL 11 10.204 1.399 10.829 70 HG23 VAL 11 HG23 VAL 11 11.711 0.539 11.192 71 H ARG 12 H ARG 12 12.065 -1.892 10.716 72 HA ARG 12 HA ARG 12 10.659 -3.242 12.875 73 HB2 ARG 12 HB2 ARG 12 13.648 -2.574 12.698 74 HB3 ARG 12 HB3 ARG 12 12.830 -3.654 13.855 75 HG2 ARG 12 HG2 ARG 12 11.936 -4.895 11.649 76 HG3 ARG 12 HG3 ARG 12 13.255 -4.050 10.828 77 HD2 ARG 12 HD2 ARG 12 14.915 -5.029 12.374 78 HD3 ARG 12 HD3 ARG 12 13.689 -5.904 13.284 79 HE ARG 12 HE ARG 12 14.848 -6.603 10.687 80 HH11 ARG 12 HH11 ARG 12 11.818 -6.974 12.645 81 HH12 ARG 12 HH12 ARG 12 11.341 -8.394 11.732 82 HH21 ARG 12 HH21 ARG 12 14.133 -8.432 9.616 83 HH22 ARG 12 HH22 ARG 12 12.620 -9.214 10.071 84 H GLY 13 H GLY 13 9.247 -1.317 13.496 85 HA2 GLY 13 HA3 GLY 13 8.754 0.132 15.245 86 HA3 GLY 13 HA2 GLY 13 10.281 -0.392 15.970 87 H ASP 14 H ASP 14 8.938 1.876 13.404 88 HA ASP 14 HA ASP 14 10.412 3.973 14.711 89 HB2 ASP 14 HB2 ASP 14 12.149 2.709 13.099 90 HB3 ASP 14 HB3 ASP 14 11.378 3.661 11.826 91 H THR 15 H THR 15 9.052 3.331 11.347 92 HA THR 15 HA THR 15 6.818 5.029 11.810 93 HB THR 15 HB THR 15 8.218 6.982 11.735 94 HG1 THR 15 HG1 THR 15 7.631 7.869 9.621 95 HG21 THR 15 HG21 THR 15 9.747 5.705 9.377 96 HG22 THR 15 HG22 THR 15 10.362 5.913 11.042 97 HG23 THR 15 HG23 THR 15 10.033 7.339 10.035 98 HA PRO 16 HA PRO 16 6.123 2.544 8.134 99 HB2 PRO 16 HB2 PRO 16 3.701 3.472 7.184 100 HB3 PRO 16 HB3 PRO 16 3.829 2.704 8.798 101 HG2 PRO 16 HG2 PRO 16 3.969 5.702 8.199 102 HG3 PRO 16 HG3 PRO 16 2.809 4.905 9.306 103 HD2 PRO 16 HD2 PRO 16 5.123 6.017 10.274 104 HD3 PRO 16 HD3 PRO 16 4.609 4.410 10.906 105 H ILE 17 H ILE 17 6.298 2.650 5.727 106 HA ILE 17 HA ILE 17 7.140 5.375 4.745 107 HB ILE 17 HB ILE 17 8.230 2.643 3.910 108 HG12 ILE 17 HG12 ILE 17 8.774 2.876 6.292 109 HG13 ILE 17 HG13 ILE 17 10.221 2.980 5.282 110 HG21 ILE 17 HG21 ILE 17 9.165 5.516 3.331 111 HG22 ILE 17 HG22 ILE 17 10.253 4.114 3.152 112 HG23 ILE 17 HG23 ILE 17 8.799 4.221 2.164 113 HD11 ILE 17 HD11 ILE 17 10.168 5.536 5.547 114 HD12 ILE 17 HD12 ILE 17 8.819 5.335 6.698 115 HD13 ILE 17 HD13 ILE 17 10.411 4.631 7.062 116 H SER 18 H SER 18 4.348 3.850 4.614 117 HA SER 18 HA SER 18 3.840 4.501 1.864 118 HB2 SER 18 HB2 SER 18 3.409 2.086 1.100 119 HB3 SER 18 HB3 SER 18 5.128 2.458 1.285 120 HG SER 18 HG SER 18 3.615 1.096 3.298 121 H PHE 19 H PHE 19 1.515 3.984 1.243 122 HA PHE 19 HA PHE 19 -0.141 2.988 3.484 123 HB2 PHE 19 HB2 PHE 19 -0.504 5.758 2.199 124 HB3 PHE 19 HB3 PHE 19 -1.543 5.075 3.457 125 HD1 PHE 19 HD1 PHE 19 1.921 6.284 2.647 126 HD2 PHE 19 HD2 PHE 19 -0.887 5.408 5.787 127 HE1 PHE 19 HE1 PHE 19 3.507 7.176 4.316 128 HE2 PHE 19 HE2 PHE 19 0.675 6.361 7.446 129 HZ PHE 19 HZ PHE 19 2.855 7.299 6.706 130 H TYR 20 H TYR 20 -2.642 3.134 2.714 131 HA TYR 20 HA TYR 20 -2.706 1.078 0.759 132 HB2 TYR 20 HB2 TYR 20 -4.908 3.011 1.699 133 HB3 TYR 20 HB3 TYR 20 -5.215 1.604 0.658 134 HD1 TYR 20 HD2 TYR 20 -2.704 0.702 3.166 135 HD2 TYR 20 HD1 TYR 20 -6.917 1.318 2.552 136 HE1 TYR 20 HE2 TYR 20 -3.187 -0.838 4.992 137 HE2 TYR 20 HE1 TYR 20 -7.400 -0.219 4.423 138 HH TYR 20 HH TYR 20 -4.869 -1.911 6.292 139 H GLY 21 H GLY 21 -4.137 1.243 -1.412 140 HA2 GLY 21 HA3 GLY 21 -4.010 3.905 -2.665 141 HA3 GLY 21 HA2 GLY 21 -2.842 2.715 -3.313 Start of MODEL 16 1 H1 GLY 1 H GLY 1 2.425 -0.397 1.076 2 HA2 GLY 1 HA3 GLY 1 3.170 -0.653 -1.105 3 HA3 GLY 1 HA2 GLY 1 1.663 -1.546 -1.415 4 H GLY 2 H GLY 2 1.438 1.886 -0.303 5 HA2 GLY 2 HA3 GLY 2 1.513 2.967 -3.008 6 HA3 GLY 2 HA2 GLY 2 -0.147 2.700 -2.398 7 H ALA 3 H ALA 3 -0.692 5.033 -2.128 8 HA ALA 3 HA ALA 3 0.759 6.322 0.134 9 HB1 ALA 3 HB1 ALA 3 0.492 7.583 -2.654 10 HB2 ALA 3 HB2 ALA 3 1.177 8.378 -1.200 11 HB3 ALA 3 HB3 ALA 3 2.014 6.979 -1.934 12 H GLY 4 H GLY 4 -1.782 5.222 0.335 13 HA2 GLY 4 HA3 GLY 4 -3.728 7.445 -0.056 14 HA3 GLY 4 HA2 GLY 4 -4.067 5.768 0.412 15 H HIS 5 H HIS 5 -5.227 6.340 2.409 16 HA HIS 5 HA HIS 5 -3.859 8.157 4.316 17 HB2 HIS 5 HB2 HIS 5 -6.643 6.846 4.278 18 HB3 HIS 5 HB3 HIS 5 -5.937 7.523 5.760 19 HD1 HIS 5 HD1 HIS 5 -7.804 9.217 5.805 20 HD2 HIS 5 HD2 HIS 5 -5.124 9.590 2.581 21 HE1 HIS 5 HE1 HIS 5 -8.159 11.541 4.886 22 H VAL 6 H VAL 6 -4.652 4.574 4.133 23 HA VAL 6 HA VAL 6 -3.989 4.464 7.009 24 HB VAL 6 HB VAL 6 -5.046 2.339 5.121 25 HG11 VAL 6 HG11 VAL 6 -5.635 1.042 7.162 26 HG12 VAL 6 HG12 VAL 6 -3.877 1.322 7.128 27 HG13 VAL 6 HG13 VAL 6 -4.928 2.298 8.202 28 HG21 VAL 6 HG21 VAL 6 -6.685 4.220 5.411 29 HG22 VAL 6 HG22 VAL 6 -7.254 2.757 6.244 30 HG23 VAL 6 HG23 VAL 6 -6.524 4.090 7.182 31 HA PRO 7 HA PRO 7 0.151 3.127 5.716 32 HB2 PRO 7 HB2 PRO 7 1.157 1.938 8.013 33 HB3 PRO 7 HB3 PRO 7 0.963 3.704 7.796 34 HG2 PRO 7 HG2 PRO 7 -1.018 1.816 9.136 35 HG3 PRO 7 HG3 PRO 7 -0.365 3.359 9.792 36 HD2 PRO 7 HD2 PRO 7 -2.797 3.318 8.623 37 HD3 PRO 7 HD3 PRO 7 -1.683 4.682 8.212 38 H GLU 8 H GLU 8 1.048 1.152 4.713 39 HA GLU 8 HA GLU 8 -0.799 -1.160 4.718 40 HB2 GLU 8 HB2 GLU 8 1.857 -0.781 3.269 41 HB3 GLU 8 HB3 GLU 8 0.762 -2.176 3.077 42 HG2 GLU 8 HG2 GLU 8 -1.064 -0.642 2.297 43 HG3 GLU 8 HG3 GLU 8 0.056 0.735 2.434 44 H TYR 9 H TYR 9 2.717 -0.463 5.587 45 HA TYR 9 HA TYR 9 2.513 -2.542 7.693 46 HB2 TYR 9 HB2 TYR 9 4.545 -3.739 6.722 47 HB3 TYR 9 HB3 TYR 9 3.123 -3.835 5.668 48 HD1 TYR 9 HD2 TYR 9 6.333 -1.926 6.227 49 HD2 TYR 9 HD1 TYR 9 3.245 -2.951 3.409 50 HE1 TYR 9 HE2 TYR 9 7.598 -0.806 4.422 51 HE2 TYR 9 HE1 TYR 9 4.514 -1.855 1.612 52 HH TYR 9 HH TYR 9 6.454 -0.601 1.041 53 H PHE 10 H PHE 10 4.780 -2.656 8.880 54 HA PHE 10 HA PHE 10 5.894 0.139 9.002 55 HB2 PHE 10 HB2 PHE 10 5.087 -1.763 11.290 56 HB3 PHE 10 HB3 PHE 10 5.991 -0.253 11.511 57 HD1 PHE 10 HD1 PHE 10 2.723 -1.647 10.228 58 HD2 PHE 10 HD2 PHE 10 4.825 1.908 11.441 59 HE1 PHE 10 HE1 PHE 10 0.573 -0.439 10.427 60 HE2 PHE 10 HE2 PHE 10 2.655 3.061 11.787 61 HZ PHE 10 HZ PHE 10 0.528 1.842 11.409 62 H VAL 11 H VAL 11 8.037 0.128 10.265 63 HA VAL 11 HA VAL 11 9.649 -2.171 9.235 64 HB VAL 11 HB VAL 11 11.574 -0.800 9.415 65 HG11 VAL 11 HG11 VAL 11 9.996 -0.117 7.551 66 HG12 VAL 11 HG12 VAL 11 9.387 1.198 8.593 67 HG13 VAL 11 HG13 VAL 11 11.099 1.165 8.110 68 HG21 VAL 11 HG21 VAL 11 9.989 1.079 11.248 69 HG22 VAL 11 HG22 VAL 11 11.400 0.118 11.717 70 HG23 VAL 11 HG23 VAL 11 11.598 1.452 10.567 71 H ARG 12 H ARG 12 11.685 -2.355 11.147 72 HA ARG 12 HA ARG 12 10.310 -3.597 13.387 73 HB2 ARG 12 HB2 ARG 12 13.270 -2.897 13.022 74 HB3 ARG 12 HB3 ARG 12 12.591 -3.937 14.289 75 HG2 ARG 12 HG2 ARG 12 12.710 -5.768 12.883 76 HG3 ARG 12 HG3 ARG 12 11.613 -4.980 11.732 77 HD2 ARG 12 HD2 ARG 12 13.554 -3.833 10.657 78 HD3 ARG 12 HD3 ARG 12 14.664 -4.652 11.816 79 HE ARG 12 HE ARG 12 13.098 -6.662 10.532 80 HH11 ARG 12 HH11 ARG 12 15.639 -4.249 9.683 81 HH12 ARG 12 HH12 ARG 12 16.235 -5.243 8.360 82 HH21 ARG 12 HH21 ARG 12 13.940 -7.859 8.824 83 HH22 ARG 12 HH22 ARG 12 15.301 -7.246 7.882 84 H GLY 13 H GLY 13 8.963 -1.514 13.890 85 HA2 GLY 13 HA3 GLY 13 8.556 0.039 15.568 86 HA3 GLY 13 HA2 GLY 13 10.065 -0.505 16.312 87 H ASP 14 H ASP 14 8.799 1.684 13.632 88 HA ASP 14 HA ASP 14 10.300 3.771 14.906 89 HB2 ASP 14 HB2 ASP 14 12.067 2.536 13.358 90 HB3 ASP 14 HB3 ASP 14 11.288 3.402 12.027 91 H THR 15 H THR 15 9.027 3.184 11.482 92 HA THR 15 HA THR 15 6.733 4.742 12.000 93 HB THR 15 HB THR 15 9.079 6.356 11.659 94 HG1 THR 15 HG1 THR 15 7.040 7.075 12.626 95 HG21 THR 15 HG21 THR 15 9.053 5.908 9.175 96 HG22 THR 15 HG22 THR 15 8.799 7.622 9.613 97 HG23 THR 15 HG23 THR 15 7.414 6.634 9.101 98 HA PRO 16 HA PRO 16 5.987 2.403 8.311 99 HB2 PRO 16 HB2 PRO 16 3.737 3.551 7.173 100 HB3 PRO 16 HB3 PRO 16 3.684 2.846 8.819 101 HG2 PRO 16 HG2 PRO 16 4.224 5.779 8.118 102 HG3 PRO 16 HG3 PRO 16 2.894 5.175 9.159 103 HD2 PRO 16 HD2 PRO 16 5.259 6.038 10.288 104 HD3 PRO 16 HD3 PRO 16 4.508 4.519 10.903 105 H ILE 17 H ILE 17 6.080 2.432 5.838 106 HA ILE 17 HA ILE 17 7.002 5.054 4.715 107 HB ILE 17 HB ILE 17 8.423 2.411 4.114 108 HG12 ILE 17 HG12 ILE 17 9.288 4.512 6.188 109 HG13 ILE 17 HG13 ILE 17 8.780 2.835 6.524 110 HG21 ILE 17 HG21 ILE 17 8.532 4.513 2.490 111 HG22 ILE 17 HG22 ILE 17 9.471 5.295 3.774 112 HG23 ILE 17 HG23 ILE 17 10.075 3.809 2.980 113 HD11 ILE 17 HD11 ILE 17 11.225 3.007 6.605 114 HD12 ILE 17 HD12 ILE 17 10.747 1.952 5.239 115 HD13 ILE 17 HD13 ILE 17 11.319 3.625 4.952 116 H SER 18 H SER 18 4.388 4.193 4.502 117 HA SER 18 HA SER 18 3.911 4.261 1.807 118 HB2 SER 18 HB2 SER 18 3.165 1.792 1.353 119 HB3 SER 18 HB3 SER 18 4.889 2.093 1.221 120 HG SER 18 HG SER 18 3.650 1.016 3.582 121 H PHE 19 H PHE 19 1.571 3.880 1.262 122 HA PHE 19 HA PHE 19 -0.139 3.013 3.508 123 HB2 PHE 19 HB2 PHE 19 -0.391 5.764 2.143 124 HB3 PHE 19 HB3 PHE 19 -1.491 5.144 3.383 125 HD1 PHE 19 HD1 PHE 19 2.040 6.232 2.651 126 HD2 PHE 19 HD2 PHE 19 -0.870 5.478 5.730 127 HE1 PHE 19 HE1 PHE 19 3.599 7.125 4.347 128 HE2 PHE 19 HE2 PHE 19 0.670 6.423 7.415 129 HZ PHE 19 HZ PHE 19 2.891 7.297 6.721 130 H TYR 20 H TYR 20 -2.627 3.221 2.639 131 HA TYR 20 HA TYR 20 -2.680 1.119 0.722 132 HB2 TYR 20 HB2 TYR 20 -4.853 3.145 1.544 133 HB3 TYR 20 HB3 TYR 20 -5.167 1.728 0.522 134 HD1 TYR 20 HD1 TYR 20 -2.759 0.785 3.124 135 HD2 TYR 20 HD2 TYR 20 -6.931 1.552 2.389 136 HE1 TYR 20 HE1 TYR 20 -3.347 -0.704 4.958 137 HE2 TYR 20 HE2 TYR 20 -7.519 0.062 4.269 138 HH TYR 20 HH TYR 20 -5.096 -1.722 6.204 139 H GLY 21 H GLY 21 -4.124 1.408 -1.529 140 HA2 GLY 21 HA3 GLY 21 -2.592 2.905 -3.303 141 HA3 GLY 21 HA2 GLY 21 -4.308 2.514 -3.585 Start of MODEL 17 1 H1 GLY 1 H GLY 1 2.615 -0.224 0.989 2 HA2 GLY 1 HA3 GLY 1 3.312 -0.286 -1.220 3 HA3 GLY 1 HA2 GLY 1 1.882 -1.306 -1.500 4 H GLY 2 H GLY 2 1.464 2.114 -0.327 5 HA2 GLY 2 HA3 GLY 2 1.327 3.212 -3.032 6 HA3 GLY 2 HA2 GLY 2 -0.274 2.833 -2.325 7 H ALA 3 H ALA 3 -0.935 5.139 -2.012 8 HA ALA 3 HA ALA 3 0.544 6.482 0.199 9 HB1 ALA 3 HB1 ALA 3 0.091 7.757 -2.557 10 HB2 ALA 3 HB2 ALA 3 0.798 8.568 -1.124 11 HB3 ALA 3 HB3 ALA 3 1.669 7.218 -1.909 12 H GLY 4 H GLY 4 -1.978 5.233 0.414 13 HA2 GLY 4 HA3 GLY 4 -4.011 7.388 0.130 14 HA3 GLY 4 HA2 GLY 4 -4.275 5.691 0.562 15 H HIS 5 H HIS 5 -5.431 6.137 2.565 16 HA HIS 5 HA HIS 5 -4.211 8.044 4.475 17 HB2 HIS 5 HB2 HIS 5 -6.927 6.658 4.275 18 HB3 HIS 5 HB3 HIS 5 -6.329 7.113 5.876 19 HD1 HIS 5 HD1 HIS 5 -6.329 8.952 2.538 20 HD2 HIS 5 HD2 HIS 5 -7.226 9.425 6.620 21 HE1 HIS 5 HE1 HIS 5 -7.125 11.349 2.801 22 H VAL 6 H VAL 6 -4.682 4.412 4.268 23 HA VAL 6 HA VAL 6 -3.969 4.330 7.145 24 HB VAL 6 HB VAL 6 -4.994 2.181 5.258 25 HG11 VAL 6 HG11 VAL 6 -5.464 0.825 7.293 26 HG12 VAL 6 HG12 VAL 6 -3.723 1.184 7.208 27 HG13 VAL 6 HG13 VAL 6 -4.780 2.095 8.329 28 HG21 VAL 6 HG21 VAL 6 -7.184 2.493 6.446 29 HG22 VAL 6 HG22 VAL 6 -6.477 3.833 7.392 30 HG23 VAL 6 HG23 VAL 6 -6.696 3.995 5.630 31 HA PRO 7 HA PRO 7 0.182 3.205 5.715 32 HB2 PRO 7 HB2 PRO 7 1.303 2.010 7.956 33 HB3 PRO 7 HB3 PRO 7 1.017 3.769 7.785 34 HG2 PRO 7 HG2 PRO 7 -0.846 1.753 9.116 35 HG3 PRO 7 HG3 PRO 7 -0.234 3.294 9.814 36 HD2 PRO 7 HD2 PRO 7 -2.688 3.207 8.715 37 HD3 PRO 7 HD3 PRO 7 -1.641 4.616 8.293 38 H GLU 8 H GLU 8 1.216 1.289 4.710 39 HA GLU 8 HA GLU 8 -0.518 -1.110 4.680 40 HB2 GLU 8 HB2 GLU 8 2.098 -0.567 3.206 41 HB3 GLU 8 HB3 GLU 8 1.064 -2.003 2.988 42 HG2 GLU 8 HG2 GLU 8 -0.834 -0.535 2.270 43 HG3 GLU 8 HG3 GLU 8 0.227 0.888 2.416 44 H TYR 9 H TYR 9 2.977 -0.258 5.528 45 HA TYR 9 HA TYR 9 2.877 -2.364 7.599 46 HB2 TYR 9 HB2 TYR 9 4.875 -3.549 6.567 47 HB3 TYR 9 HB3 TYR 9 3.443 -3.616 5.533 48 HD1 TYR 9 HD2 TYR 9 6.675 -1.761 6.093 49 HD2 TYR 9 HD1 TYR 9 3.542 -2.675 3.295 50 HE1 TYR 9 HE2 TYR 9 7.947 -0.645 4.312 51 HE2 TYR 9 HE1 TYR 9 4.814 -1.543 1.507 52 HH TYR 9 HH TYR 9 8.024 -0.061 1.999 53 H PHE 10 H PHE 10 5.217 -2.478 8.686 54 HA PHE 10 HA PHE 10 6.239 0.341 8.910 55 HB2 PHE 10 HB2 PHE 10 5.536 -1.692 11.116 56 HB3 PHE 10 HB3 PHE 10 6.287 -0.120 11.419 57 HD1 PHE 10 HD1 PHE 10 3.159 -1.765 10.166 58 HD2 PHE 10 HD2 PHE 10 4.994 1.974 11.245 59 HE1 PHE 10 HE1 PHE 10 0.927 -0.715 10.346 60 HE2 PHE 10 HE2 PHE 10 2.747 2.968 11.587 61 HZ PHE 10 HZ PHE 10 0.717 1.588 11.245 62 H VAL 11 H VAL 11 8.383 0.154 10.433 63 HA VAL 11 HA VAL 11 10.037 -1.966 9.094 64 HB VAL 11 HB VAL 11 11.468 0.322 10.400 65 HG11 VAL 11 HG11 VAL 11 12.872 0.193 8.358 66 HG12 VAL 11 HG12 VAL 11 12.560 -1.483 8.859 67 HG13 VAL 11 HG13 VAL 11 11.634 -0.779 7.516 68 HG21 VAL 11 HG21 VAL 11 11.136 1.948 8.548 69 HG22 VAL 11 HG22 VAL 11 9.774 0.959 7.929 70 HG23 VAL 11 HG23 VAL 11 9.693 1.757 9.526 71 H ARG 12 H ARG 12 12.221 -1.821 11.129 72 HA ARG 12 HA ARG 12 10.851 -3.376 13.209 73 HB2 ARG 12 HB2 ARG 12 13.770 -2.451 12.981 74 HB3 ARG 12 HB3 ARG 12 13.130 -3.585 14.194 75 HG2 ARG 12 HG2 ARG 12 13.242 -4.069 11.142 76 HG3 ARG 12 HG3 ARG 12 14.319 -4.760 12.371 77 HD2 ARG 12 HD2 ARG 12 12.275 -5.813 13.482 78 HD3 ARG 12 HD3 ARG 12 11.316 -5.443 12.056 79 HE ARG 12 HE ARG 12 13.402 -7.492 12.417 80 HH11 ARG 12 HH11 ARG 12 11.811 -5.477 9.865 81 HH12 ARG 12 HH12 ARG 12 12.236 -6.632 8.612 82 HH21 ARG 12 HH21 ARG 12 13.891 -8.879 10.732 83 HH22 ARG 12 HH22 ARG 12 13.383 -8.511 9.083 84 H GLY 13 H GLY 13 9.342 -1.412 13.732 85 HA2 GLY 13 HA3 GLY 13 8.798 0.126 15.401 86 HA3 GLY 13 HA2 GLY 13 10.316 -0.325 16.193 87 H ASP 14 H ASP 14 8.937 1.748 13.499 88 HA ASP 14 HA ASP 14 10.711 3.891 14.425 89 HB2 ASP 14 HB2 ASP 14 12.309 2.746 12.974 90 HB3 ASP 14 HB3 ASP 14 11.129 2.631 11.657 91 H THR 15 H THR 15 8.863 3.180 11.340 92 HA THR 15 HA THR 15 6.666 4.803 11.924 93 HB THR 15 HB THR 15 7.672 6.661 10.004 94 HG1 THR 15 HG1 THR 15 9.862 5.892 10.441 95 HG21 THR 15 HG21 THR 15 7.703 8.362 11.738 96 HG22 THR 15 HG22 THR 15 7.642 7.158 13.039 97 HG23 THR 15 HG23 THR 15 6.259 7.339 11.942 98 HA PRO 16 HA PRO 16 5.998 2.572 8.141 99 HB2 PRO 16 HB2 PRO 16 3.696 3.647 7.053 100 HB3 PRO 16 HB3 PRO 16 3.685 2.907 8.683 101 HG2 PRO 16 HG2 PRO 16 4.091 5.876 8.059 102 HG3 PRO 16 HG3 PRO 16 2.798 5.195 9.095 103 HD2 PRO 16 HD2 PRO 16 5.144 6.128 10.183 104 HD3 PRO 16 HD3 PRO 16 4.457 4.589 10.823 105 H ILE 17 H ILE 17 6.035 2.729 5.661 106 HA ILE 17 HA ILE 17 6.985 5.402 4.691 107 HB ILE 17 HB ILE 17 8.287 2.784 3.803 108 HG12 ILE 17 HG12 ILE 17 9.249 4.486 6.170 109 HG13 ILE 17 HG13 ILE 17 8.657 2.806 6.236 110 HG21 ILE 17 HG21 ILE 17 9.475 5.632 3.882 111 HG22 ILE 17 HG22 ILE 17 10.049 4.243 2.911 112 HG23 ILE 17 HG23 ILE 17 8.546 5.064 2.480 113 HD11 ILE 17 HD11 ILE 17 10.570 2.077 4.735 114 HD12 ILE 17 HD12 ILE 17 11.256 3.729 4.861 115 HD13 ILE 17 HD13 ILE 17 11.095 2.728 6.308 116 H SER 18 H SER 18 4.290 4.296 4.504 117 HA SER 18 HA SER 18 3.784 4.535 1.772 118 HB2 SER 18 HB2 SER 18 3.226 2.009 1.284 119 HB3 SER 18 HB3 SER 18 4.924 2.449 1.157 120 HG SER 18 HG SER 18 3.799 1.253 3.509 121 H PHE 19 H PHE 19 1.459 4.057 1.252 122 HA PHE 19 HA PHE 19 -0.169 3.066 3.511 123 HB2 PHE 19 HB2 PHE 19 -0.566 5.825 2.204 124 HB3 PHE 19 HB3 PHE 19 -1.608 5.137 3.454 125 HD1 PHE 19 HD1 PHE 19 1.865 6.355 2.667 126 HD2 PHE 19 HD2 PHE 19 -0.983 5.524 5.782 127 HE1 PHE 19 HE1 PHE 19 3.426 7.275 4.342 128 HE2 PHE 19 HE2 PHE 19 0.561 6.493 7.447 129 HZ PHE 19 HZ PHE 19 2.744 7.429 6.723 130 H TYR 20 H TYR 20 -2.668 3.138 2.741 131 HA TYR 20 HA TYR 20 -2.663 1.076 0.797 132 HB2 TYR 20 HB2 TYR 20 -4.935 2.948 1.710 133 HB3 TYR 20 HB3 TYR 20 -5.197 1.511 0.701 134 HD1 TYR 20 HD2 TYR 20 -2.653 0.694 3.194 135 HD2 TYR 20 HD1 TYR 20 -6.882 1.251 2.629 136 HE1 TYR 20 HE2 TYR 20 -3.094 -0.843 5.031 137 HE2 TYR 20 HE1 TYR 20 -7.320 -0.270 4.522 138 HH TYR 20 HH TYR 20 -4.746 -1.989 6.306 139 H GLY 21 H GLY 21 -4.081 1.171 -1.384 140 HA2 GLY 21 HA3 GLY 21 -4.311 3.752 -2.618 141 HA3 GLY 21 HA2 GLY 21 -2.809 2.952 -3.166 Start of MODEL 18 1 H1 GLY 1 H GLY 1 2.586 -0.168 0.870 2 HA2 GLY 1 HA3 GLY 1 3.269 -0.144 -1.343 3 HA3 GLY 1 HA2 GLY 1 1.865 -1.198 -1.632 4 H GLY 2 H GLY 2 1.472 2.217 -0.402 5 HA2 GLY 2 HA3 GLY 2 1.215 3.346 -3.074 6 HA3 GLY 2 HA2 GLY 2 -0.362 2.930 -2.336 7 H ALA 3 H ALA 3 -1.053 5.222 -1.971 8 HA ALA 3 HA ALA 3 0.446 6.540 0.240 9 HB1 ALA 3 HB1 ALA 3 0.676 8.651 -1.046 10 HB2 ALA 3 HB2 ALA 3 1.545 7.319 -1.862 11 HB3 ALA 3 HB3 ALA 3 -0.040 7.863 -2.487 12 H GLY 4 H GLY 4 -2.082 5.277 0.451 13 HA2 GLY 4 HA3 GLY 4 -4.113 7.442 0.255 14 HA3 GLY 4 HA2 GLY 4 -4.374 5.739 0.668 15 H HIS 5 H HIS 5 -5.505 6.199 2.705 16 HA HIS 5 HA HIS 5 -4.162 7.999 4.645 17 HB2 HIS 5 HB2 HIS 5 -6.882 6.553 4.634 18 HB3 HIS 5 HB3 HIS 5 -6.187 7.278 6.097 19 HD1 HIS 5 HD1 HIS 5 -8.311 8.738 6.020 20 HD2 HIS 5 HD2 HIS 5 -5.417 9.498 3.058 21 HE1 HIS 5 HE1 HIS 5 -8.803 11.062 5.152 22 H VAL 6 H VAL 6 -4.728 4.386 4.313 23 HA VAL 6 HA VAL 6 -4.000 4.195 7.177 24 HB VAL 6 HB VAL 6 -5.012 2.100 5.226 25 HG11 VAL 6 HG11 VAL 6 -5.475 0.695 7.243 26 HG12 VAL 6 HG12 VAL 6 -3.735 1.057 7.151 27 HG13 VAL 6 HG13 VAL 6 -4.784 1.945 8.297 28 HG21 VAL 6 HG21 VAL 6 -6.505 3.684 7.401 29 HG22 VAL 6 HG22 VAL 6 -6.728 3.886 5.643 30 HG23 VAL 6 HG23 VAL 6 -7.203 2.361 6.423 31 HA PRO 7 HA PRO 7 0.154 3.156 5.681 32 HB2 PRO 7 HB2 PRO 7 1.319 1.949 7.894 33 HB3 PRO 7 HB3 PRO 7 1.003 3.704 7.751 34 HG2 PRO 7 HG2 PRO 7 -0.810 1.642 9.080 35 HG3 PRO 7 HG3 PRO 7 -0.220 3.190 9.782 36 HD2 PRO 7 HD2 PRO 7 -2.687 3.055 8.711 37 HD3 PRO 7 HD3 PRO 7 -1.678 4.496 8.305 38 H GLU 8 H GLU 8 1.184 1.279 4.618 39 HA GLU 8 HA GLU 8 -0.518 -1.137 4.560 40 HB2 GLU 8 HB2 GLU 8 2.083 -0.524 3.082 41 HB3 GLU 8 HB3 GLU 8 1.078 -1.979 2.848 42 HG2 GLU 8 HG2 GLU 8 -0.852 -0.545 2.158 43 HG3 GLU 8 HG3 GLU 8 0.169 0.902 2.335 44 H TYR 9 H TYR 9 2.967 -0.269 5.408 45 HA TYR 9 HA TYR 9 2.886 -2.411 7.444 46 HB2 TYR 9 HB2 TYR 9 4.909 -3.546 6.413 47 HB3 TYR 9 HB3 TYR 9 3.488 -3.621 5.364 48 HD1 TYR 9 HD2 TYR 9 6.701 -1.757 5.971 49 HD2 TYR 9 HD1 TYR 9 3.562 -2.598 3.157 50 HE1 TYR 9 HE2 TYR 9 7.994 -0.641 4.203 51 HE2 TYR 9 HE1 TYR 9 4.845 -1.448 1.388 52 HH TYR 9 HH TYR 9 8.118 -0.126 1.866 53 H PHE 10 H PHE 10 5.194 -2.505 8.562 54 HA PHE 10 HA PHE 10 6.155 0.333 8.863 55 HB2 PHE 10 HB2 PHE 10 5.469 -1.797 10.985 56 HB3 PHE 10 HB3 PHE 10 6.242 -0.253 11.360 57 HD1 PHE 10 HD1 PHE 10 3.090 -1.779 10.002 58 HD2 PHE 10 HD2 PHE 10 4.980 1.850 11.327 59 HE1 PHE 10 HE1 PHE 10 0.873 -0.706 10.240 60 HE2 PHE 10 HE2 PHE 10 2.748 2.868 11.702 61 HZ PHE 10 HZ PHE 10 0.697 1.541 11.280 62 H VAL 11 H VAL 11 8.296 0.199 10.336 63 HA VAL 11 HA VAL 11 9.991 -1.966 9.122 64 HB VAL 11 HB VAL 11 11.429 0.384 10.270 65 HG11 VAL 11 HG11 VAL 11 12.768 0.192 8.187 66 HG12 VAL 11 HG12 VAL 11 12.491 -1.459 8.784 67 HG13 VAL 11 HG13 VAL 11 11.517 -0.834 7.433 68 HG21 VAL 11 HG21 VAL 11 11.042 1.953 8.376 69 HG22 VAL 11 HG22 VAL 11 9.675 0.940 7.815 70 HG23 VAL 11 HG23 VAL 11 9.618 1.782 9.390 71 H ARG 12 H ARG 12 12.136 -1.796 11.066 72 HA ARG 12 HA ARG 12 10.768 -3.180 13.247 73 HB2 ARG 12 HB2 ARG 12 13.698 -2.413 12.783 74 HB3 ARG 12 HB3 ARG 12 13.152 -3.352 14.186 75 HG2 ARG 12 HG2 ARG 12 12.436 -4.318 11.366 76 HG3 ARG 12 HG3 ARG 12 14.050 -4.636 12.026 77 HD2 ARG 12 HD2 ARG 12 13.156 -6.035 13.831 78 HD3 ARG 12 HD3 ARG 12 11.558 -5.353 13.653 79 HE ARG 12 HE ARG 12 10.971 -6.789 11.999 80 HH11 ARG 12 HH11 ARG 12 14.573 -6.919 12.297 81 HH12 ARG 12 HH12 ARG 12 14.667 -8.298 11.213 82 HH21 ARG 12 HH21 ARG 12 11.218 -8.542 10.637 83 HH22 ARG 12 HH22 ARG 12 12.819 -9.200 10.294 84 H GLY 13 H GLY 13 9.317 -1.250 13.793 85 HA2 GLY 13 HA3 GLY 13 8.810 0.334 15.424 86 HA3 GLY 13 HA2 GLY 13 10.328 -0.138 16.205 87 H ASP 14 H ASP 14 9.000 1.908 13.445 88 HA ASP 14 HA ASP 14 10.764 4.060 14.362 89 HB2 ASP 14 HB2 ASP 14 12.366 2.737 13.027 90 HB3 ASP 14 HB3 ASP 14 11.263 2.707 11.643 91 H THR 15 H THR 15 9.035 3.298 11.203 92 HA THR 15 HA THR 15 6.841 4.941 11.770 93 HB THR 15 HB THR 15 8.107 6.983 11.769 94 HG1 THR 15 HG1 THR 15 7.261 6.802 9.047 95 HG21 THR 15 HG21 THR 15 9.710 5.912 9.363 96 HG22 THR 15 HG22 THR 15 10.313 6.176 11.025 97 HG23 THR 15 HG23 THR 15 9.831 7.566 10.028 98 HA PRO 16 HA PRO 16 6.101 2.591 8.048 99 HB2 PRO 16 HB2 PRO 16 3.704 3.611 7.073 100 HB3 PRO 16 HB3 PRO 16 3.788 2.776 8.655 101 HG2 PRO 16 HG2 PRO 16 4.024 5.796 8.203 102 HG3 PRO 16 HG3 PRO 16 2.809 4.980 9.238 103 HD2 PRO 16 HD2 PRO 16 5.100 5.969 10.342 104 HD3 PRO 16 HD3 PRO 16 4.581 4.323 10.844 105 H ILE 17 H ILE 17 6.061 2.807 5.579 106 HA ILE 17 HA ILE 17 6.883 5.540 4.655 107 HB ILE 17 HB ILE 17 8.294 2.993 3.720 108 HG12 ILE 17 HG12 ILE 17 9.175 4.693 6.121 109 HG13 ILE 17 HG13 ILE 17 8.664 2.985 6.155 110 HG21 ILE 17 HG21 ILE 17 9.996 4.540 2.861 111 HG22 ILE 17 HG22 ILE 17 8.457 5.293 2.431 112 HG23 ILE 17 HG23 ILE 17 9.352 5.889 3.845 113 HD11 ILE 17 HD11 ILE 17 10.613 2.375 4.652 114 HD12 ILE 17 HD12 ILE 17 11.220 4.054 4.812 115 HD13 ILE 17 HD13 ILE 17 11.095 3.021 6.242 116 H SER 18 H SER 18 4.238 4.332 4.470 117 HA SER 18 HA SER 18 3.721 4.590 1.732 118 HB2 SER 18 HB2 SER 18 3.214 2.054 1.243 119 HB3 SER 18 HB3 SER 18 4.906 2.524 1.129 120 HG SER 18 HG SER 18 3.784 1.305 3.470 121 H PHE 19 H PHE 19 1.400 4.116 1.230 122 HA PHE 19 HA PHE 19 -0.208 3.062 3.473 123 HB2 PHE 19 HB2 PHE 19 -0.638 5.849 2.238 124 HB3 PHE 19 HB3 PHE 19 -1.664 5.120 3.479 125 HD1 PHE 19 HD1 PHE 19 1.793 6.392 2.699 126 HD2 PHE 19 HD2 PHE 19 -1.025 5.459 5.811 127 HE1 PHE 19 HE1 PHE 19 3.366 7.267 4.388 128 HE2 PHE 19 HE2 PHE 19 0.526 6.391 7.491 129 HZ PHE 19 HZ PHE 19 2.711 7.335 6.780 130 H TYR 20 H TYR 20 -2.715 3.133 2.716 131 HA TYR 20 HA TYR 20 -2.671 1.102 0.743 132 HB2 TYR 20 HB2 TYR 20 -4.987 2.908 1.682 133 HB3 TYR 20 HB3 TYR 20 -5.214 1.482 0.651 134 HD1 TYR 20 HD1 TYR 20 -2.652 0.686 3.129 135 HD2 TYR 20 HD2 TYR 20 -6.894 1.147 2.570 136 HE1 TYR 20 HE1 TYR 20 -3.054 -0.867 4.961 137 HE2 TYR 20 HE2 TYR 20 -7.293 -0.395 4.455 138 HH TYR 20 HH TYR 20 -4.682 -1.967 6.313 139 H GLY 21 H GLY 21 -4.034 1.158 -1.428 140 HA2 GLY 21 HA3 GLY 21 -3.007 3.343 -3.063 141 HA3 GLY 21 HA2 GLY 21 -4.146 2.080 -3.576 Start of MODEL 19 1 H1 GLY 1 H GLY 1 2.406 -0.217 0.826 2 HA2 GLY 1 HA3 GLY 1 3.071 -0.351 -1.391 3 HA3 GLY 1 HA2 GLY 1 1.607 -1.326 -1.660 4 H GLY 2 H GLY 2 1.448 2.106 -0.467 5 HA2 GLY 2 HA3 GLY 2 1.192 3.237 -3.111 6 HA3 GLY 2 HA2 GLY 2 -0.410 2.886 -2.395 7 H ALA 3 H ALA 3 -1.006 5.192 -2.058 8 HA ALA 3 HA ALA 3 0.477 6.458 0.194 9 HB1 ALA 3 HB1 ALA 3 0.805 8.564 -1.092 10 HB2 ALA 3 HB2 ALA 3 1.653 7.210 -1.894 11 HB3 ALA 3 HB3 ALA 3 0.091 7.793 -2.544 12 H GLY 4 H GLY 4 -2.049 5.269 0.393 13 HA2 GLY 4 HA3 GLY 4 -4.036 7.472 0.150 14 HA3 GLY 4 HA2 GLY 4 -4.337 5.776 0.569 15 H HIS 5 H HIS 5 -5.443 6.202 2.614 16 HA HIS 5 HA HIS 5 -4.094 8.012 4.540 17 HB2 HIS 5 HB2 HIS 5 -6.820 6.589 4.540 18 HB3 HIS 5 HB3 HIS 5 -6.108 7.277 6.015 19 HD1 HIS 5 HD1 HIS 5 -8.113 8.843 6.083 20 HD2 HIS 5 HD2 HIS 5 -5.424 9.464 2.906 21 HE1 HIS 5 HE1 HIS 5 -8.590 11.168 5.230 22 H VAL 6 H VAL 6 -4.789 4.414 4.294 23 HA VAL 6 HA VAL 6 -4.029 4.245 7.142 24 HB VAL 6 HB VAL 6 -5.067 2.126 5.231 25 HG11 VAL 6 HG11 VAL 6 -5.541 0.772 7.256 26 HG12 VAL 6 HG12 VAL 6 -3.795 1.127 7.176 27 HG13 VAL 6 HG13 VAL 6 -4.852 2.030 8.309 28 HG21 VAL 6 HG21 VAL 6 -7.246 2.428 6.424 29 HG22 VAL 6 HG22 VAL 6 -6.546 3.776 7.369 30 HG23 VAL 6 HG23 VAL 6 -6.758 3.929 5.602 31 HA PRO 7 HA PRO 7 0.107 3.116 5.678 32 HB2 PRO 7 HB2 PRO 7 1.231 1.885 7.899 33 HB3 PRO 7 HB3 PRO 7 0.978 3.652 7.737 34 HG2 PRO 7 HG2 PRO 7 -0.885 1.663 9.092 35 HG3 PRO 7 HG3 PRO 7 -0.263 3.211 9.767 36 HD2 PRO 7 HD2 PRO 7 -2.738 3.113 8.682 37 HD3 PRO 7 HD3 PRO 7 -1.685 4.526 8.272 38 H GLU 8 H GLU 8 1.061 1.223 4.581 39 HA GLU 8 HA GLU 8 -0.695 -1.156 4.544 40 HB2 GLU 8 HB2 GLU 8 1.911 -0.608 3.031 41 HB3 GLU 8 HB3 GLU 8 0.879 -2.053 2.832 42 HG2 GLU 8 HG2 GLU 8 -1.038 -0.580 2.179 43 HG3 GLU 8 HG3 GLU 8 0.033 0.839 2.281 44 H TYR 9 H TYR 9 2.814 -0.379 5.327 45 HA TYR 9 HA TYR 9 2.722 -2.509 7.392 46 HB2 TYR 9 HB2 TYR 9 4.764 -3.621 6.365 47 HB3 TYR 9 HB3 TYR 9 3.324 -3.745 5.338 48 HD1 TYR 9 HD2 TYR 9 6.490 -1.759 5.852 49 HD2 TYR 9 HD1 TYR 9 3.340 -2.796 3.105 50 HE1 TYR 9 HE2 TYR 9 7.712 -0.640 4.031 51 HE2 TYR 9 HE1 TYR 9 4.568 -1.672 1.280 52 HH TYR 9 HH TYR 9 7.761 -0.133 1.698 53 H PHE 10 H PHE 10 4.990 -2.583 8.551 54 HA PHE 10 HA PHE 10 5.953 0.268 8.790 55 HB2 PHE 10 HB2 PHE 10 5.291 -1.817 10.947 56 HB3 PHE 10 HB3 PHE 10 6.157 -0.300 11.261 57 HD1 PHE 10 HD1 PHE 10 2.903 -1.682 9.942 58 HD2 PHE 10 HD2 PHE 10 4.958 1.820 11.378 59 HE1 PHE 10 HE1 PHE 10 0.735 -0.528 10.244 60 HE2 PHE 10 HE2 PHE 10 2.775 2.919 11.799 61 HZ PHE 10 HZ PHE 10 0.665 1.690 11.363 62 H VAL 11 H VAL 11 8.119 0.303 10.016 63 HA VAL 11 HA VAL 11 9.878 -1.803 8.806 64 HB VAL 11 HB VAL 11 11.689 -0.287 9.017 65 HG11 VAL 11 HG11 VAL 11 9.286 1.529 8.339 66 HG12 VAL 11 HG12 VAL 11 10.991 1.750 7.892 67 HG13 VAL 11 HG13 VAL 11 10.070 0.372 7.228 68 HG21 VAL 11 HG21 VAL 11 11.525 1.912 10.295 69 HG22 VAL 11 HG22 VAL 11 10.005 1.306 11.018 70 HG23 VAL 11 HG23 VAL 11 11.542 0.485 11.347 71 H ARG 12 H ARG 12 11.971 -1.935 10.709 72 HA ARG 12 HA ARG 12 10.659 -3.281 12.930 73 HB2 ARG 12 HB2 ARG 12 13.614 -2.492 12.643 74 HB3 ARG 12 HB3 ARG 12 12.884 -3.572 13.852 75 HG2 ARG 12 HG2 ARG 12 11.957 -4.760 11.481 76 HG3 ARG 12 HG3 ARG 12 13.494 -4.072 10.911 77 HD2 ARG 12 HD2 ARG 12 14.675 -5.300 12.800 78 HD3 ARG 12 HD3 ARG 12 13.063 -5.935 13.308 79 HE ARG 12 HE ARG 12 13.541 -6.574 10.534 80 HH11 ARG 12 HH11 ARG 12 14.636 -7.510 13.841 81 HH12 ARG 12 HH12 ARG 12 14.976 -9.159 13.334 82 HH21 ARG 12 HH21 ARG 12 14.033 -8.697 9.983 83 HH22 ARG 12 HH22 ARG 12 14.659 -9.820 11.193 84 H GLY 13 H GLY 13 9.205 -1.346 13.509 85 HA2 GLY 13 HA3 GLY 13 8.706 0.154 15.206 86 HA3 GLY 13 HA2 GLY 13 10.218 -0.374 15.958 87 H ASP 14 H ASP 14 8.902 1.918 13.405 88 HA ASP 14 HA ASP 14 10.374 3.984 14.747 89 HB2 ASP 14 HB2 ASP 14 12.133 2.768 13.126 90 HB3 ASP 14 HB3 ASP 14 11.383 3.764 11.872 91 H THR 15 H THR 15 9.115 3.421 11.332 92 HA THR 15 HA THR 15 6.809 5.041 11.789 93 HB THR 15 HB THR 15 8.199 7.006 11.812 94 HG1 THR 15 HG1 THR 15 7.556 7.972 9.748 95 HG21 THR 15 HG21 THR 15 9.979 7.480 10.123 96 HG22 THR 15 HG22 THR 15 9.704 5.891 9.356 97 HG23 THR 15 HG23 THR 15 10.351 5.990 11.024 98 HA PRO 16 HA PRO 16 6.288 2.534 8.101 99 HB2 PRO 16 HB2 PRO 16 3.879 3.427 7.057 100 HB3 PRO 16 HB3 PRO 16 3.966 2.665 8.678 101 HG2 PRO 16 HG2 PRO 16 4.100 5.663 8.068 102 HG3 PRO 16 HG3 PRO 16 2.889 4.858 9.120 103 HD2 PRO 16 HD2 PRO 16 5.124 5.979 10.224 104 HD3 PRO 16 HD3 PRO 16 4.622 4.343 10.795 105 H ILE 17 H ILE 17 6.126 2.707 5.600 106 HA ILE 17 HA ILE 17 6.896 5.423 4.587 107 HB ILE 17 HB ILE 17 8.305 2.882 3.652 108 HG12 ILE 17 HG12 ILE 17 9.297 4.707 5.929 109 HG13 ILE 17 HG13 ILE 17 8.802 2.999 6.069 110 HG21 ILE 17 HG21 ILE 17 9.894 4.405 2.623 111 HG22 ILE 17 HG22 ILE 17 8.331 5.159 2.296 112 HG23 ILE 17 HG23 ILE 17 9.336 5.788 3.616 113 HD11 ILE 17 HD11 ILE 17 10.680 2.323 4.531 114 HD12 ILE 17 HD12 ILE 17 11.250 4.023 4.483 115 HD13 ILE 17 HD13 ILE 17 11.267 3.139 6.009 116 H SER 18 H SER 18 4.257 4.236 4.485 117 HA SER 18 HA SER 18 3.723 4.442 1.742 118 HB2 SER 18 HB2 SER 18 3.111 2.004 1.233 119 HB3 SER 18 HB3 SER 18 4.844 2.300 1.195 120 HG SER 18 HG SER 18 4.893 1.393 3.406 121 H PHE 19 H PHE 19 1.389 4.004 1.221 122 HA PHE 19 HA PHE 19 -0.247 3.048 3.480 123 HB2 PHE 19 HB2 PHE 19 -0.624 5.819 2.197 124 HB3 PHE 19 HB3 PHE 19 -1.664 5.126 3.451 125 HD1 PHE 19 HD1 PHE 19 1.798 6.363 2.649 126 HD2 PHE 19 HD2 PHE 19 -0.989 5.422 5.789 127 HE1 PHE 19 HE1 PHE 19 3.386 7.244 4.324 128 HE2 PHE 19 HE2 PHE 19 0.579 6.351 7.458 129 HZ PHE 19 HZ PHE 19 2.760 7.294 6.727 130 H TYR 20 H TYR 20 -2.743 3.146 2.716 131 HA TYR 20 HA TYR 20 -2.777 1.100 0.753 132 HB2 TYR 20 HB2 TYR 20 -5.008 3.006 1.679 133 HB3 TYR 20 HB3 TYR 20 -5.287 1.596 0.632 134 HD1 TYR 20 HD2 TYR 20 -2.778 0.696 3.140 135 HD2 TYR 20 HD1 TYR 20 -6.994 1.326 2.547 136 HE1 TYR 20 HE2 TYR 20 -3.258 -0.859 4.954 137 HE2 TYR 20 HE1 TYR 20 -7.474 -0.223 4.410 138 HH TYR 20 HH TYR 20 -4.931 -1.974 6.217 139 H GLY 21 H GLY 21 -4.180 1.239 -1.432 140 HA2 GLY 21 HA3 GLY 21 -2.944 3.101 -3.179 141 HA3 GLY 21 HA2 GLY 21 -4.488 2.270 -3.515 Start of MODEL 20 1 H1 GLY 1 H GLY 1 2.345 -0.217 0.859 2 HA2 GLY 1 HA3 GLY 1 3.042 -0.356 -1.346 3 HA3 GLY 1 HA2 GLY 1 1.553 -1.282 -1.651 4 H GLY 2 H GLY 2 1.387 2.129 -0.397 5 HA2 GLY 2 HA3 GLY 2 1.252 3.301 -3.047 6 HA3 GLY 2 HA2 GLY 2 -0.363 2.948 -2.369 7 H ALA 3 H ALA 3 -1.005 5.231 -1.987 8 HA ALA 3 HA ALA 3 0.485 6.513 0.254 9 HB1 ALA 3 HB1 ALA 3 0.072 7.841 -2.481 10 HB2 ALA 3 HB2 ALA 3 0.787 8.617 -1.031 11 HB3 ALA 3 HB3 ALA 3 1.639 7.265 -1.836 12 H GLY 4 H GLY 4 -2.049 5.317 0.460 13 HA2 GLY 4 HA3 GLY 4 -4.039 7.516 0.216 14 HA3 GLY 4 HA2 GLY 4 -4.339 5.817 0.617 15 H HIS 5 H HIS 5 -5.469 6.220 2.638 16 HA HIS 5 HA HIS 5 -4.204 8.068 4.573 17 HB2 HIS 5 HB2 HIS 5 -6.935 6.721 4.384 18 HB3 HIS 5 HB3 HIS 5 -6.306 7.104 5.991 19 HD1 HIS 5 HD1 HIS 5 -6.537 9.024 2.709 20 HD2 HIS 5 HD2 HIS 5 -6.947 9.453 6.872 21 HE1 HIS 5 HE1 HIS 5 -7.235 11.430 3.085 22 H VAL 6 H VAL 6 -4.761 4.451 4.325 23 HA VAL 6 HA VAL 6 -4.003 4.304 7.187 24 HB VAL 6 HB VAL 6 -5.074 2.195 5.281 25 HG11 VAL 6 HG11 VAL 6 -3.802 1.176 7.211 26 HG12 VAL 6 HG12 VAL 6 -4.846 2.082 8.352 27 HG13 VAL 6 HG13 VAL 6 -5.549 0.834 7.297 28 HG21 VAL 6 HG21 VAL 6 -6.528 3.852 7.433 29 HG22 VAL 6 HG22 VAL 6 -6.747 4.019 5.670 30 HG23 VAL 6 HG23 VAL 6 -7.249 2.519 6.484 31 HA PRO 7 HA PRO 7 0.106 3.121 5.689 32 HB2 PRO 7 HB2 PRO 7 1.232 1.879 7.900 33 HB3 PRO 7 HB3 PRO 7 0.995 3.649 7.743 34 HG2 PRO 7 HG2 PRO 7 -0.877 1.674 9.109 35 HG3 PRO 7 HG3 PRO 7 -0.234 3.213 9.784 36 HD2 PRO 7 HD2 PRO 7 -2.718 3.143 8.718 37 HD3 PRO 7 HD3 PRO 7 -1.657 4.547 8.305 38 H GLU 8 H GLU 8 1.017 1.214 4.577 39 HA GLU 8 HA GLU 8 -0.773 -1.139 4.560 40 HB2 GLU 8 HB2 GLU 8 1.833 -0.634 3.042 41 HB3 GLU 8 HB3 GLU 8 0.775 -2.058 2.833 42 HG2 GLU 8 HG2 GLU 8 -1.112 -0.569 2.161 43 HG3 GLU 8 HG3 GLU 8 -0.041 0.849 2.296 44 H TYR 9 H TYR 9 2.752 -0.412 5.310 45 HA TYR 9 HA TYR 9 2.665 -2.564 7.350 46 HB2 TYR 9 HB2 TYR 9 4.689 -3.676 6.291 47 HB3 TYR 9 HB3 TYR 9 3.242 -3.774 5.270 48 HD1 TYR 9 HD2 TYR 9 6.437 -1.833 5.800 49 HD2 TYR 9 HD1 TYR 9 3.259 -2.782 3.055 50 HE1 TYR 9 HE2 TYR 9 7.674 -0.723 3.969 51 HE2 TYR 9 HE1 TYR 9 4.487 -1.669 1.237 52 HH TYR 9 HH TYR 9 6.541 -0.624 0.590 53 H PHE 10 H PHE 10 4.950 -2.652 8.486 54 HA PHE 10 HA PHE 10 5.914 0.197 8.730 55 HB2 PHE 10 HB2 PHE 10 5.270 -1.899 10.883 56 HB3 PHE 10 HB3 PHE 10 6.156 -0.398 11.205 57 HD1 PHE 10 HD1 PHE 10 2.873 -1.724 9.899 58 HD2 PHE 10 HD2 PHE 10 4.987 1.739 11.343 59 HE1 PHE 10 HE1 PHE 10 0.723 -0.541 10.225 60 HE2 PHE 10 HE2 PHE 10 2.822 2.865 11.789 61 HZ PHE 10 HZ PHE 10 0.692 1.669 11.359 62 H VAL 11 H VAL 11 8.081 0.229 9.936 63 HA VAL 11 HA VAL 11 9.854 -1.785 8.606 64 HB VAL 11 HB VAL 11 11.642 -0.228 8.873 65 HG11 VAL 11 HG11 VAL 11 9.154 1.481 8.250 66 HG12 VAL 11 HG12 VAL 11 10.846 1.847 7.864 67 HG13 VAL 11 HG13 VAL 11 10.044 0.442 7.109 68 HG21 VAL 11 HG21 VAL 11 9.927 1.185 10.977 69 HG22 VAL 11 HG22 VAL 11 11.520 0.459 11.224 70 HG23 VAL 11 HG23 VAL 11 11.378 1.923 10.238 71 H ARG 12 H ARG 12 12.001 -1.831 10.540 72 HA ARG 12 HA ARG 12 10.723 -3.450 12.617 73 HB2 ARG 12 HB2 ARG 12 13.667 -2.617 12.428 74 HB3 ARG 12 HB3 ARG 12 12.947 -3.913 13.410 75 HG2 ARG 12 HG2 ARG 12 12.092 -4.829 10.997 76 HG3 ARG 12 HG3 ARG 12 13.380 -3.775 10.370 77 HD2 ARG 12 HD2 ARG 12 14.325 -5.967 10.616 78 HD3 ARG 12 HD3 ARG 12 15.009 -4.958 11.941 79 HE ARG 12 HE ARG 12 12.617 -6.299 12.863 80 HH11 ARG 12 HH11 ARG 12 16.007 -7.068 11.922 81 HH12 ARG 12 HH12 ARG 12 16.044 -8.487 12.960 82 HH21 ARG 12 HH21 ARG 12 12.756 -8.125 14.152 83 HH22 ARG 12 HH22 ARG 12 14.239 -9.081 14.201 84 H GLY 13 H GLY 13 9.286 -1.417 13.238 85 HA2 GLY 13 HA3 GLY 13 8.791 -0.077 15.071 86 HA3 GLY 13 HA2 GLY 13 10.313 -0.622 15.787 87 H ASP 14 H ASP 14 8.943 1.767 13.354 88 HA ASP 14 HA ASP 14 10.422 3.792 14.731 89 HB2 ASP 14 HB2 ASP 14 12.161 2.592 13.024 90 HB3 ASP 14 HB3 ASP 14 11.447 3.713 11.862 91 H THR 15 H THR 15 9.186 3.330 11.298 92 HA THR 15 HA THR 15 6.875 4.942 11.797 93 HB THR 15 HB THR 15 8.263 6.910 11.817 94 HG1 THR 15 HG1 THR 15 7.656 7.872 9.737 95 HG21 THR 15 HG21 THR 15 9.805 5.754 9.401 96 HG22 THR 15 HG22 THR 15 10.424 5.901 11.074 97 HG23 THR 15 HG23 THR 15 10.064 7.363 10.128 98 HA PRO 16 HA PRO 16 6.299 2.474 8.094 99 HB2 PRO 16 HB2 PRO 16 3.906 3.417 7.057 100 HB3 PRO 16 HB3 PRO 16 3.979 2.646 8.674 101 HG2 PRO 16 HG2 PRO 16 4.175 5.644 8.083 102 HG3 PRO 16 HG3 PRO 16 2.944 4.859 9.126 103 HD2 PRO 16 HD2 PRO 16 5.197 5.923 10.241 104 HD3 PRO 16 HD3 PRO 16 4.670 4.292 10.800 105 H ILE 17 H ILE 17 6.121 2.661 5.588 106 HA ILE 17 HA ILE 17 6.913 5.372 4.589 107 HB ILE 17 HB ILE 17 8.293 2.829 3.612 108 HG12 ILE 17 HG12 ILE 17 9.342 4.619 5.884 109 HG13 ILE 17 HG13 ILE 17 8.828 2.916 6.018 110 HG21 ILE 17 HG21 ILE 17 9.356 5.723 3.592 111 HG22 ILE 17 HG22 ILE 17 9.871 4.352 2.561 112 HG23 ILE 17 HG23 ILE 17 8.313 5.135 2.284 113 HD11 ILE 17 HD11 ILE 17 10.663 2.226 4.435 114 HD12 ILE 17 HD12 ILE 17 11.255 3.917 4.384 115 HD13 ILE 17 HD13 ILE 17 11.301 3.021 5.900 116 H SER 18 H SER 18 4.261 4.220 4.493 117 HA SER 18 HA SER 18 3.706 4.459 1.755 118 HB2 SER 18 HB2 SER 18 3.083 1.956 1.292 119 HB3 SER 18 HB3 SER 18 4.788 2.356 1.137 120 HG SER 18 HG SER 18 3.650 1.186 3.498 121 H PHE 19 H PHE 19 1.372 4.030 1.240 122 HA PHE 19 HA PHE 19 -0.267 3.060 3.492 123 HB2 PHE 19 HB2 PHE 19 -0.618 5.857 2.250 124 HB3 PHE 19 HB3 PHE 19 -1.655 5.156 3.504 125 HD1 PHE 19 HD2 PHE 19 1.816 6.354 2.687 126 HD2 PHE 19 HD1 PHE 19 -0.984 5.463 5.833 127 HE1 PHE 19 HE2 PHE 19 3.426 7.197 4.361 128 HE2 PHE 19 HE1 PHE 19 0.610 6.352 7.500 129 HZ PHE 19 HZ PHE 19 2.805 7.256 6.765 130 H TYR 20 H TYR 20 -2.766 3.221 2.742 131 HA TYR 20 HA TYR 20 -2.854 1.197 0.745 132 HB2 TYR 20 HB2 TYR 20 -5.037 3.103 1.786 133 HB3 TYR 20 HB3 TYR 20 -5.372 1.715 0.728 134 HD1 TYR 20 HD1 TYR 20 -2.789 0.778 3.153 135 HD2 TYR 20 HD2 TYR 20 -7.023 1.379 2.640 136 HE1 TYR 20 HE1 TYR 20 -3.240 -0.802 4.972 137 HE2 TYR 20 HE2 TYR 20 -7.465 -0.193 4.478 138 HH TYR 20 HH TYR 20 -6.514 -1.734 6.035 139 H GLY 21 H GLY 21 -4.421 1.446 -1.375 140 HA2 GLY 21 HA3 GLY 21 -4.962 2.631 -3.316 141 HA3 GLY 21 HA2 GLY 21 -4.536 4.124 -2.457