*HEADER PROTEIN FIBRIL 03-SEP-08 SMS20046 *TITLE SOLUTION NMR STRUCTURE OF RAT ISLET AMYLOID POLYPEPTIDE-1-19 *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: ISLET AMYLOID POLYPEPTIDE; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 38-56; *COMPND 5 SYNONYM: IAPP, AMYLIN, DIABETES-ASSOCIATED PEPTIDE, DAP; *COMPND 6 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS; *SOURCE 4 ORGANISM_COMMON: RAT; *SOURCE 5 ORGANISM_TAXID: 10116; *SOURCE 6 OTHER_DETAILS: SOLID-PHASE SYNTHESIS USING FMOC CHEMISTRY *KEYWDS ISLET AMYLOID POLY PEPTIDE, AMYLIN, IAPP, TYPE II DIABETES, PROTEIN *KEYWDS 2 FIBRIL *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR R.P.R.NANGA, J.R.BRENDER, J.XU, G.VEGLIA, A.RAMAMOORTHY set message=off echo=off end restraints dihedral reset !! !! Phi restraints: minimum deviation = 30 degrees !! 2 assign (resid 1 and name c ) (resid 2 and name n ) (resid 2 and name ca) (resid 2 and name c ) 1.0 -62.43 15.58 2 !! 3 assign (resid 2 and name c ) (resid 3 and name n ) (resid 3 and name ca) (resid 3 and name c ) 1.0 -59.13 12.84 2 !! 4 assign (resid 3 and name c ) (resid 4 and name n ) (resid 4 and name ca) (resid 4 and name c ) 1.0 -63.36 6.90 2 !! 5 assign (resid 4 and name c ) (resid 5 and name n ) (resid 5 and name ca) (resid 5 and name c ) 1.0 -67.55 31.22 2 !! 6 assign (resid 5 and name c ) (resid 6 and name n ) (resid 6 and name ca) (resid 6 and name c ) 1.0 -66.19 6.06 2 !! 7 assign (resid 6 and name c ) (resid 7 and name n ) (resid 7 and name ca) (resid 7 and name c ) 1.0 -67.49 20.22 2 !! 8 assign (resid 7 and name c ) (resid 8 and name n ) (resid 8 and name ca) (resid 8 and name c ) 1.0 -63.80 9.64 2 !! 9 assign (resid 8 and name c ) (resid 9 and name n ) (resid 9 and name ca) (resid 9 and name c ) 1.0 -70.72 11.12 2 !! 10 assign (resid 9 and name c ) (resid 10 and name n ) (resid 10 and name ca) (resid 10 and name c ) 1.0 -60.10 2.82 2 !! 11 assign (resid 10 and name c ) (resid 11 and name n ) (resid 11 and name ca) (resid 11 and name c ) 1.0 -62.96 8.90 2 !! 12 assign (resid 11 and name c ) (resid 12 and name n ) (resid 12 and name ca) (resid 12 and name c ) 1.0 -66.74 22.50 2 !! 13 assign (resid 12 and name c ) (resid 13 and name n ) (resid 13 and name ca) (resid 13 and name c ) 1.0 -61.68 12.52 2 !! 14 assign (resid 13 and name c ) (resid 14 and name n ) (resid 14 and name ca) (resid 14 and name c ) 1.0 -69.62 18.00 2 !! 15 assign (resid 14 and name c ) (resid 15 and name n ) (resid 15 and name ca) (resid 15 and name c ) 1.0 -66.59 24.06 2 !! 16 assign (resid 15 and name c ) (resid 16 and name n ) (resid 16 and name ca) (resid 16 and name c ) 1.0 -70.67 36.64 2 !! 17 assign (resid 16 and name c ) (resid 17 and name n ) (resid 17 and name ca) (resid 17 and name c ) 1.0 -64.15 13.70 2 !! 18 assign (resid 17 and name c ) (resid 18 and name n ) (resid 18 and name ca) (resid 18 and name c ) 1.0 -64.92 18.78 2 !! Psi restraints !! 2 assign (resid 2 and name n ) (resid 2 and name ca) (resid 2 and name c ) (resid 3 and name n ) 1.0 -42.55 18.28 2 !! 3 assign (resid 3 and name n ) (resid 3 and name ca) (resid 3 and name c ) (resid 4 and name n ) 1.0 -41.60 12.64 2 !! 4 assign (resid 4 and name n ) (resid 4 and name ca) (resid 4 and name c ) (resid 5 and name n ) 1.0 -38.33 19.84 2 !! 5 assign (resid 5 and name n ) (resid 5 and name ca) (resid 5 and name c ) (resid 6 and name n ) 1.0 -26.89 41.58 2 !! 6 assign (resid 6 and name n ) (resid 6 and name ca) (resid 6 and name c ) (resid 7 and name n ) 1.0 -41.37 8.38 2 !! 7 assign (resid 7 and name n ) (resid 7 and name ca) (resid 7 and name c ) (resid 8 and name n ) 1.0 -35.80 28.96 2 !! 8 assign (resid 8 and name n ) (resid 8 and name ca) (resid 8 and name c ) (resid 9 and name n ) 1.0 -38.79 15.36 2 !! 9 assign (resid 9 and name n ) (resid 9 and name ca) (resid 9 and name c ) (resid 10 and name n ) 1.0 -42.85 8.14 2 !! 10 assign (resid 10 and name n ) (resid 10 and name ca) (resid 10 and name c ) (resid 11 and name n ) 1.0 -44.45 12.44 2 !! 11 assign (resid 11 and name n ) (resid 11 and name ca) (resid 11 and name c ) (resid 12 and name n ) 1.0 -39.82 11.42 2 !! 12 assign (resid 12 and name n ) (resid 12 and name ca) (resid 12 and name c ) (resid 13 and name n ) 1.0 -33.74 28.94 2 !! 13 assign (resid 13 and name n ) (resid 13 and name ca) (resid 13 and name c ) (resid 14 and name n ) 1.0 -38.86 19.84 2 !! 14 assign (resid 14 and name n ) (resid 14 and name ca) (resid 14 and name c ) (resid 15 and name n ) 1.0 -36.54 12.90 2 !! 15 assign (resid 15 and name n ) (resid 15 and name ca) (resid 15 and name c ) (resid 16 and name n ) 1.0 -36.26 39.24 2 !! 16 assign (resid 16 and name n ) (resid 16 and name ca) (resid 16 and name c ) (resid 17 and name n ) 1.0 -32.89 29.96 2 !! 17 assign (resid 17 and name n ) (resid 17 and name ca) (resid 17 and name c ) (resid 18 and name n ) 1.0 -43.03 25.08 2 !! 18 assign (resid 18 and name n ) (resid 18 and name ca) (resid 18 and name c ) (resid 19 and name n ) 1.0 -40.44 19.62 2 end set message=on echo=on end Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 LYS 1 HT1 LYS 1 0.746 12.328 5.154 2 H2 LYS 1 HT2 LYS 1 -0.522 13.076 4.305 3 H3 LYS 1 HT3 LYS 1 0.875 13.956 4.702 4 HA LYS 1 HA LYS 1 1.355 13.483 2.524 5 HB2 LYS 1 HB2 LYS 1 2.843 12.374 4.403 6 HB3 LYS 1 HB1 LYS 1 2.225 10.867 3.724 7 HG2 LYS 1 HG2 LYS 1 3.405 11.101 1.784 8 HG3 LYS 1 HG1 LYS 1 3.187 12.852 1.747 9 HD2 LYS 1 HD2 LYS 1 5.244 13.144 2.605 10 HD3 LYS 1 HD1 LYS 1 4.800 12.191 4.021 11 HE2 LYS 1 HE2 LYS 1 5.354 10.628 1.552 12 HE3 LYS 1 HE1 LYS 1 6.753 11.419 2.305 13 HZ1 LYS 1 HZ1 LYS 1 6.355 9.267 3.329 14 HZ2 LYS 1 HZ2 LYS 1 4.757 9.709 3.697 15 HZ3 LYS 1 HZ3 LYS 1 6.056 10.509 4.446 16 H CYS 2 HN CYS 2 1.388 11.649 0.774 17 HA CYS 2 HA CYS 2 -1.341 10.657 0.476 18 HB2 CYS 2 HB2 CYS 2 -0.557 10.038 -1.721 19 HB3 CYS 2 HB1 CYS 2 0.203 11.578 -1.320 20 H ASN 3 HN ASN 3 1.705 9.356 1.577 21 HA ASN 3 HA ASN 3 1.561 6.615 1.159 22 HB2 ASN 3 HB2 ASN 3 2.394 8.375 3.444 23 HB3 ASN 3 HB1 ASN 3 2.477 6.623 3.632 24 HD21 ASN 3 1HD2 ASN 3 3.312 5.749 1.136 25 HD22 ASN 3 2HD2 ASN 3 4.831 6.424 0.750 26 H THR 4 HN THR 4 -0.401 8.550 3.377 27 HA THR 4 HA THR 4 -1.557 6.327 4.804 28 HB THR 4 HB THR 4 -2.625 9.127 4.358 29 HG1 THR 4 HG1 THR 4 -0.595 9.389 5.100 30 HG21 THR 4 3HG2 THR 4 -4.189 7.566 5.463 31 HG22 THR 4 1HG2 THR 4 -3.605 8.802 6.602 32 HG23 THR 4 2HG2 THR 4 -2.931 7.155 6.652 33 H ALA 5 HN ALA 5 -3.126 8.514 2.396 34 HA ALA 5 HA ALA 5 -5.180 6.397 1.978 35 HB1 ALA 5 HB1 ALA 5 -6.451 8.284 0.985 36 HB2 ALA 5 HB2 ALA 5 -5.029 9.331 1.210 37 HB3 ALA 5 HB3 ALA 5 -5.871 8.657 2.626 38 H THR 6 HN THR 6 -3.816 8.831 -0.260 39 HA THR 6 HA THR 6 -4.393 7.358 -2.614 40 HB THR 6 HB THR 6 -2.083 9.248 -2.494 41 HG1 THR 6 HG1 THR 6 -4.616 10.354 -2.367 42 HG21 THR 6 3HG2 THR 6 -2.982 8.448 -4.652 43 HG22 THR 6 1HG2 THR 6 -3.249 10.196 -4.456 44 HG23 THR 6 2HG2 THR 6 -4.592 9.057 -4.200 45 H CYS 7 HN CYS 7 -1.191 7.722 -1.011 46 HA CYS 7 HA CYS 7 0.017 5.780 -2.840 47 HB2 CYS 7 HB2 CYS 7 0.907 7.246 -0.352 48 HB3 CYS 7 HB1 CYS 7 1.974 6.188 -1.270 49 H ALA 8 HN ALA 8 -1.907 5.484 -0.087 50 HA ALA 8 HA ALA 8 -0.647 3.338 1.331 51 HB1 ALA 8 HB1 ALA 8 -2.939 3.032 2.242 52 HB2 ALA 8 HB2 ALA 8 -3.574 4.076 0.948 53 HB3 ALA 8 HB3 ALA 8 -2.483 4.751 2.183 54 H THR 9 HN THR 9 -3.196 3.276 -1.193 55 HA THR 9 HA THR 9 -3.512 0.459 -1.340 56 HB THR 9 HB THR 9 -3.764 2.650 -3.423 57 HG1 THR 9 HG1 THR 9 -5.063 2.291 -1.253 58 HG21 THR 9 3HG2 THR 9 -3.626 0.421 -4.479 59 HG22 THR 9 1HG2 THR 9 -5.272 1.087 -4.603 60 HG23 THR 9 2HG2 THR 9 -4.908 -0.167 -3.394 61 H GLN 10 HN GLN 10 -1.203 2.591 -3.010 62 HA GLN 10 HA GLN 10 -0.125 0.643 -4.812 63 HB2 GLN 10 HB2 GLN 10 0.339 3.345 -3.943 64 HB3 GLN 10 HB1 GLN 10 1.883 2.493 -3.993 65 HG2 GLN 10 HG2 GLN 10 -0.110 2.376 -6.265 66 HG3 GLN 10 HG1 GLN 10 1.159 3.599 -6.179 67 HE21 GLN 10 1HE2 GLN 10 0.503 0.227 -6.855 68 HE22 GLN 10 2HE2 GLN 10 2.103 -0.202 -7.266 69 H ARG 11 HN ARG 11 1.279 1.823 -1.723 70 HA ARG 11 HA ARG 11 3.277 -0.232 -1.549 71 HB2 ARG 11 HB2 ARG 11 2.244 1.995 -0.028 72 HB3 ARG 11 HB1 ARG 11 2.436 0.608 1.046 73 HG2 ARG 11 HG2 ARG 11 4.748 0.461 -0.395 74 HG3 ARG 11 HG1 ARG 11 4.494 2.207 -0.355 75 HD2 ARG 11 HD2 ARG 11 4.889 2.334 1.899 76 HD3 ARG 11 HD1 ARG 11 4.051 0.804 2.226 77 HE ARG 11 HE ARG 11 6.111 -0.320 1.933 78 HH11 ARG 11 1HH2 ARG 11 6.174 2.859 0.583 79 HH12 ARG 11 2HH2 ARG 11 7.857 2.795 0.184 80 HH21 ARG 11 1HH1 ARG 11 8.303 -0.415 1.412 81 HH22 ARG 11 2HH1 ARG 11 9.062 0.943 0.653 82 H LEU 12 HN LEU 12 -0.096 -0.022 -0.780 83 HA LEU 12 HA LEU 12 -0.324 -2.348 0.897 84 HB2 LEU 12 HB2 LEU 12 -1.993 -0.739 1.041 85 HB3 LEU 12 HB1 LEU 12 -2.057 -0.523 -0.701 86 HG LEU 12 HG LEU 12 -4.053 -1.665 0.343 87 HD11 LEU 12 1HD1 LEU 12 -4.246 -3.358 -1.444 88 HD12 LEU 12 2HD1 LEU 12 -2.502 -3.205 -1.764 89 HD13 LEU 12 3HD1 LEU 12 -3.586 -1.826 -2.063 90 HD21 LEU 12 3HD2 LEU 12 -2.033 -3.918 0.624 91 HD22 LEU 12 1HD2 LEU 12 -3.787 -4.067 0.884 92 HD23 LEU 12 2HD2 LEU 12 -2.812 -3.043 1.964 93 H ALA 13 HN ALA 13 -1.061 -1.801 -2.546 94 HA ALA 13 HA ALA 13 -1.752 -4.417 -3.306 95 HB1 ALA 13 HB1 ALA 13 -0.913 -3.646 -5.505 96 HB2 ALA 13 HB2 ALA 13 -0.043 -2.322 -4.695 97 HB3 ALA 13 HB3 ALA 13 -1.823 -2.358 -4.681 98 H ASN 14 HN ASN 14 1.301 -2.988 -2.464 99 HA ASN 14 HA ASN 14 2.920 -5.243 -3.422 100 HB2 ASN 14 HB2 ASN 14 3.376 -2.577 -2.060 101 HB3 ASN 14 HB1 ASN 14 4.687 -3.734 -2.272 102 HD21 ASN 14 1HD2 ASN 14 2.038 -2.329 -4.300 103 HD22 ASN 14 2HD2 ASN 14 3.022 -2.099 -5.675 104 H PHE 15 HN PHE 15 1.216 -4.091 -0.661 105 HA PHE 15 HA PHE 15 2.747 -5.876 1.142 106 HB2 PHE 15 HB2 PHE 15 2.285 -4.156 2.562 107 HB3 PHE 15 HB1 PHE 15 1.234 -3.424 1.361 108 HD1 PHE 15 HD2 PHE 15 0.934 -6.642 3.304 109 HD2 PHE 15 HD1 PHE 15 -0.756 -2.796 2.432 110 HE1 PHE 15 HE2 PHE 15 -1.057 -7.194 4.661 111 HE2 PHE 15 HE1 PHE 15 -2.738 -3.345 3.779 112 HZ PHE 15 HZ PHE 15 -2.892 -5.550 4.911 113 H LEU 16 HN LEU 16 -0.280 -5.381 -0.360 114 HA LEU 16 HA LEU 16 -1.782 -7.520 0.854 115 HB2 LEU 16 HB2 LEU 16 -2.299 -5.221 -0.319 116 HB3 LEU 16 HB1 LEU 16 -2.319 -6.190 -1.781 117 HG LEU 16 HG LEU 16 -3.916 -7.742 -0.562 118 HD11 LEU 16 1HD1 LEU 16 -5.120 -6.736 1.358 119 HD12 LEU 16 2HD1 LEU 16 -4.032 -5.329 1.287 120 HD13 LEU 16 3HD1 LEU 16 -3.388 -6.932 1.715 121 HD21 LEU 16 3HD2 LEU 16 -4.755 -4.856 -1.052 122 HD22 LEU 16 1HD2 LEU 16 -5.854 -6.255 -1.012 123 HD23 LEU 16 2HD2 LEU 16 -4.630 -6.121 -2.297 124 H VAL 17 HN VAL 17 0.464 -7.303 -1.802 125 HA VAL 17 HA VAL 17 -0.417 -9.270 -3.563 126 HB VAL 17 HB VAL 17 2.173 -9.784 -3.673 127 HG11 VAL 17 1HG1 VAL 17 2.486 -7.703 -4.974 128 HG12 VAL 17 2HG1 VAL 17 1.004 -7.038 -4.248 129 HG13 VAL 17 3HG1 VAL 17 0.911 -8.456 -5.320 130 HG21 VAL 17 3HG2 VAL 17 2.065 -7.257 -1.984 131 HG22 VAL 17 1HG2 VAL 17 3.525 -7.937 -2.741 132 HG23 VAL 17 2HG2 VAL 17 2.692 -8.835 -1.450 133 H ARG 18 HN ARG 18 0.702 -9.646 -0.286 134 HA ARG 18 HA ARG 18 1.581 -12.280 -0.110 135 HB2 ARG 18 HB2 ARG 18 -0.361 -10.737 1.642 136 HB3 ARG 18 HB1 ARG 18 0.467 -12.210 2.149 137 HG2 ARG 18 HG2 ARG 18 2.652 -11.036 1.587 138 HG3 ARG 18 HG1 ARG 18 1.714 -9.552 1.420 139 HD2 ARG 18 HD2 ARG 18 2.705 -9.835 3.718 140 HD3 ARG 18 HD1 ARG 18 0.932 -9.750 3.743 141 HE ARG 18 HE ARG 18 1.921 -12.472 3.414 142 HH11 ARG 18 1HH2 ARG 18 1.160 -9.930 5.628 143 HH12 ARG 18 2HH2 ARG 18 0.887 -11.000 6.961 144 HH21 ARG 18 1HH1 ARG 18 1.571 -13.874 5.149 145 HH22 ARG 18 2HH1 ARG 18 1.122 -13.229 6.693 146 H SER 19 HN SER 19 -1.753 -11.137 -0.546 147 HA SER 19 HA SER 19 -2.778 -13.915 -0.539 148 HB2 SER 19 HB2 SER 19 -4.963 -12.582 -0.826 149 HB3 SER 19 HB1 SER 19 -4.082 -12.340 0.679 150 HG SER 19 HG SER 19 -4.027 -10.320 0.129 151 HN1 NH2 20 H2 NH2 20 -3.760 -12.199 -4.118 152 HN2 NH2 20 H1 NH2 20 -4.145 -11.440 -2.649 Start of MODEL 2 1 H1 LYS 1 HT1 LYS 1 1.291 13.753 1.607 2 H2 LYS 1 HT2 LYS 1 1.078 14.762 2.959 3 H3 LYS 1 HT3 LYS 1 -0.267 14.259 2.050 4 HA LYS 1 HA LYS 1 1.496 12.425 3.597 5 HB2 LYS 1 HB2 LYS 1 -0.875 14.112 4.212 6 HB3 LYS 1 HB1 LYS 1 -0.910 12.466 4.846 7 HG2 LYS 1 HG2 LYS 1 0.391 13.194 6.536 8 HG3 LYS 1 HG1 LYS 1 1.694 13.358 5.357 9 HD2 LYS 1 HD2 LYS 1 0.877 15.663 4.840 10 HD3 LYS 1 HD1 LYS 1 -0.320 15.493 6.126 11 HE2 LYS 1 HE2 LYS 1 1.606 15.012 7.718 12 HE3 LYS 1 HE1 LYS 1 2.701 15.506 6.411 13 HZ1 LYS 1 HZ1 LYS 1 2.031 17.643 6.526 14 HZ2 LYS 1 HZ2 LYS 1 1.591 17.232 8.116 15 HZ3 LYS 1 HZ3 LYS 1 0.422 17.242 6.882 16 H CYS 2 HN CYS 2 0.705 12.060 0.842 17 HA CYS 2 HA CYS 2 -1.734 10.613 0.509 18 HB2 CYS 2 HB2 CYS 2 -0.707 9.933 -1.578 19 HB3 CYS 2 HB1 CYS 2 -0.188 11.583 -1.237 20 H ASN 3 HN ASN 3 1.341 9.693 1.894 21 HA ASN 3 HA ASN 3 1.503 6.938 1.610 22 HB2 ASN 3 HB2 ASN 3 2.771 8.778 3.050 23 HB3 ASN 3 HB1 ASN 3 1.753 8.138 4.340 24 HD21 ASN 3 1HD2 ASN 3 1.968 5.790 4.841 25 HD22 ASN 3 2HD2 ASN 3 3.406 4.968 4.433 26 H THR 4 HN THR 4 -0.820 8.740 3.582 27 HA THR 4 HA THR 4 -1.827 6.460 5.037 28 HB THR 4 HB THR 4 -3.810 8.440 4.891 29 HG1 THR 4 HG1 THR 4 -2.413 10.305 5.245 30 HG21 THR 4 3HG2 THR 4 -2.995 7.296 6.921 31 HG22 THR 4 1HG2 THR 4 -2.954 9.064 7.123 32 HG23 THR 4 2HG2 THR 4 -1.451 8.171 6.789 33 H ALA 5 HN ALA 5 -3.432 8.354 2.414 34 HA ALA 5 HA ALA 5 -5.211 6.011 1.959 35 HB1 ALA 5 HB1 ALA 5 -6.595 7.706 0.786 36 HB2 ALA 5 HB2 ALA 5 -5.311 8.908 1.059 37 HB3 ALA 5 HB3 ALA 5 -6.182 8.206 2.444 38 H THR 6 HN THR 6 -3.940 8.473 -0.309 39 HA THR 6 HA THR 6 -4.189 6.817 -2.608 40 HB THR 6 HB THR 6 -2.471 9.237 -2.009 41 HG1 THR 6 HG1 THR 6 -4.988 9.030 -2.001 42 HG21 THR 6 3HG2 THR 6 -1.667 8.039 -4.016 43 HG22 THR 6 1HG2 THR 6 -2.444 9.577 -4.457 44 HG23 THR 6 2HG2 THR 6 -3.320 8.044 -4.674 45 H CYS 7 HN CYS 7 -1.154 7.664 -0.854 46 HA CYS 7 HA CYS 7 0.414 5.854 -2.521 47 HB2 CYS 7 HB2 CYS 7 0.887 7.441 0.003 48 HB3 CYS 7 HB1 CYS 7 2.150 6.460 -0.733 49 H ALA 8 HN ALA 8 -1.575 5.429 0.235 50 HA ALA 8 HA ALA 8 -0.143 3.234 1.481 51 HB1 ALA 8 HB1 ALA 8 -2.298 2.991 2.696 52 HB2 ALA 8 HB2 ALA 8 -3.057 4.109 1.538 53 HB3 ALA 8 HB3 ALA 8 -1.774 4.691 2.626 54 H THR 9 HN THR 9 -2.379 3.504 -1.204 55 HA THR 9 HA THR 9 -3.161 0.691 -1.229 56 HB THR 9 HB THR 9 -3.312 2.951 -3.251 57 HG1 THR 9 HG1 THR 9 -4.945 3.498 -2.083 58 HG21 THR 9 3HG2 THR 9 -3.384 0.746 -4.362 59 HG22 THR 9 1HG2 THR 9 -4.975 1.544 -4.414 60 HG23 THR 9 2HG2 THR 9 -4.674 0.233 -3.248 61 H GLN 10 HN GLN 10 -0.736 2.693 -2.815 62 HA GLN 10 HA GLN 10 0.183 0.801 -4.760 63 HB2 GLN 10 HB2 GLN 10 0.974 2.928 -5.172 64 HB3 GLN 10 HB1 GLN 10 1.075 3.327 -3.459 65 HG2 GLN 10 HG2 GLN 10 3.152 2.159 -3.218 66 HG3 GLN 10 HG1 GLN 10 2.998 1.422 -4.814 67 HE21 GLN 10 1HE2 GLN 10 3.806 4.412 -3.109 68 HE22 GLN 10 2HE2 GLN 10 4.412 5.237 -4.474 69 H ARG 11 HN ARG 11 1.644 1.681 -1.599 70 HA ARG 11 HA ARG 11 3.510 -0.497 -1.537 71 HB2 ARG 11 HB2 ARG 11 3.777 0.172 0.769 72 HB3 ARG 11 HB1 ARG 11 3.417 1.646 -0.131 73 HG2 ARG 11 HG2 ARG 11 1.065 1.511 0.522 74 HG3 ARG 11 HG1 ARG 11 1.360 -0.016 1.354 75 HD2 ARG 11 HD2 ARG 11 2.908 2.477 2.090 76 HD3 ARG 11 HD1 ARG 11 1.332 2.113 2.823 77 HE ARG 11 HE ARG 11 3.797 0.711 3.391 78 HH11 ARG 11 1HH2 ARG 11 0.392 0.359 2.939 79 HH12 ARG 11 2HH2 ARG 11 0.274 -1.050 3.939 80 HH21 ARG 11 1HH1 ARG 11 3.655 -1.126 4.694 81 HH22 ARG 11 2HH1 ARG 11 2.119 -1.891 4.929 82 H LEU 12 HN LEU 12 0.140 -0.146 -0.801 83 HA LEU 12 HA LEU 12 -0.249 -2.563 0.710 84 HB2 LEU 12 HB2 LEU 12 -1.807 -0.846 0.936 85 HB3 LEU 12 HB1 LEU 12 -1.861 -0.549 -0.794 86 HG LEU 12 HG LEU 12 -3.915 -1.625 0.211 87 HD11 LEU 12 1HD1 LEU 12 -4.213 -3.229 -1.644 88 HD12 LEU 12 2HD1 LEU 12 -2.465 -3.159 -1.969 89 HD13 LEU 12 3HD1 LEU 12 -3.472 -1.710 -2.202 90 HD21 LEU 12 3HD2 LEU 12 -2.024 -3.997 0.381 91 HD22 LEU 12 1HD2 LEU 12 -3.782 -4.062 0.647 92 HD23 LEU 12 2HD2 LEU 12 -2.747 -3.140 1.763 93 H ALA 13 HN ALA 13 -1.005 -1.749 -2.674 94 HA ALA 13 HA ALA 13 -1.811 -4.241 -3.628 95 HB1 ALA 13 HB1 ALA 13 -0.871 -3.389 -5.751 96 HB2 ALA 13 HB2 ALA 13 0.077 -2.192 -4.836 97 HB3 ALA 13 HB3 ALA 13 -1.700 -2.095 -4.854 98 H ASN 14 HN ASN 14 1.360 -3.081 -2.724 99 HA ASN 14 HA ASN 14 2.779 -5.435 -3.763 100 HB2 ASN 14 HB2 ASN 14 3.361 -2.721 -2.692 101 HB3 ASN 14 HB1 ASN 14 4.572 -3.954 -2.340 102 HD21 ASN 14 1HD2 ASN 14 3.655 -1.693 -4.670 103 HD22 ASN 14 2HD2 ASN 14 4.466 -2.366 -6.013 104 H PHE 15 HN PHE 15 1.246 -4.204 -0.930 105 HA PHE 15 HA PHE 15 2.721 -6.078 0.824 106 HB2 PHE 15 HB2 PHE 15 2.304 -4.357 2.266 107 HB3 PHE 15 HB1 PHE 15 1.242 -3.600 1.089 108 HD1 PHE 15 HD1 PHE 15 0.935 -6.847 2.975 109 HD2 PHE 15 HD2 PHE 15 -0.728 -2.961 2.219 110 HE1 PHE 15 HE1 PHE 15 -1.040 -7.409 4.349 111 HE2 PHE 15 HE2 PHE 15 -2.698 -3.527 3.577 112 HZ PHE 15 HZ PHE 15 -2.860 -5.757 4.658 113 H LEU 16 HN LEU 16 -0.301 -5.473 -0.644 114 HA LEU 16 HA LEU 16 -1.861 -7.587 0.533 115 HB2 LEU 16 HB2 LEU 16 -2.340 -5.276 -0.578 116 HB3 LEU 16 HB1 LEU 16 -2.293 -6.169 -2.087 117 HG LEU 16 HG LEU 16 -3.933 -7.786 -0.941 118 HD11 LEU 16 1HD1 LEU 16 -5.282 -6.731 0.856 119 HD12 LEU 16 2HD1 LEU 16 -4.203 -5.317 0.819 120 HD13 LEU 16 3HD1 LEU 16 -3.579 -6.900 1.342 121 HD21 LEU 16 3HD2 LEU 16 -4.756 -4.921 -1.579 122 HD22 LEU 16 1HD2 LEU 16 -5.844 -6.329 -1.581 123 HD23 LEU 16 2HD2 LEU 16 -4.528 -6.220 -2.774 124 H VAL 17 HN VAL 17 0.544 -7.488 -1.909 125 HA VAL 17 HA VAL 17 -0.252 -9.327 -3.855 126 HB VAL 17 HB VAL 17 2.430 -9.120 -2.449 127 HG11 VAL 17 1HG1 VAL 17 3.346 -9.896 -4.616 128 HG12 VAL 17 2HG1 VAL 17 1.691 -10.051 -5.252 129 HG13 VAL 17 3HG1 VAL 17 2.235 -11.100 -3.921 130 HG21 VAL 17 3HG2 VAL 17 1.306 -7.620 -4.847 131 HG22 VAL 17 1HG2 VAL 17 2.961 -7.464 -4.212 132 HG23 VAL 17 2HG2 VAL 17 1.576 -6.931 -3.228 133 H ARG 18 HN ARG 18 1.110 -10.027 -0.629 134 HA ARG 18 HA ARG 18 1.297 -12.840 -0.795 135 HB2 ARG 18 HB2 ARG 18 1.847 -10.973 1.037 136 HB3 ARG 18 HB1 ARG 18 0.312 -11.527 1.705 137 HG2 ARG 18 HG2 ARG 18 2.047 -12.862 2.713 138 HG3 ARG 18 HG1 ARG 18 1.208 -13.890 1.551 139 HD2 ARG 18 HD2 ARG 18 3.066 -12.988 -0.117 140 HD3 ARG 18 HD1 ARG 18 3.965 -12.720 1.390 141 HE ARG 18 HE ARG 18 2.670 -15.337 1.268 142 HH11 ARG 18 1HH2 ARG 18 5.440 -13.432 0.479 143 HH12 ARG 18 2HH2 ARG 18 6.518 -14.785 0.432 144 HH21 ARG 18 1HH1 ARG 18 4.068 -17.110 1.206 145 HH22 ARG 18 2HH1 ARG 18 5.742 -16.865 0.841 146 H SER 19 HN SER 19 -1.516 -10.810 0.044 147 HA SER 19 HA SER 19 -3.224 -13.191 0.390 148 HB2 SER 19 HB2 SER 19 -3.889 -10.234 0.446 149 HB3 SER 19 HB1 SER 19 -4.856 -11.542 1.121 150 HG SER 19 HG SER 19 -2.296 -10.634 1.937 151 HN1 NH2 20 H1 NH2 20 -4.515 -10.955 -2.822 152 HN2 NH2 20 H2 NH2 20 -3.953 -10.173 -1.425 Start of MODEL 3 1 H1 LYS 1 HT1 LYS 1 0.715 14.616 3.432 2 H2 LYS 1 HT2 LYS 1 0.201 14.034 1.921 3 H3 LYS 1 HT3 LYS 1 1.650 13.470 2.602 4 HA LYS 1 HA LYS 1 0.545 12.226 4.248 5 HB2 LYS 1 HB2 LYS 1 -0.934 14.131 4.815 6 HB3 LYS 1 HB1 LYS 1 -1.883 13.821 3.361 7 HG2 LYS 1 HG2 LYS 1 -1.603 11.377 4.860 8 HG3 LYS 1 HG1 LYS 1 -2.223 12.647 5.915 9 HD2 LYS 1 HD2 LYS 1 -3.651 13.048 3.581 10 HD3 LYS 1 HD1 LYS 1 -3.534 11.289 3.671 11 HE2 LYS 1 HE2 LYS 1 -4.485 11.284 5.915 12 HE3 LYS 1 HE1 LYS 1 -4.478 13.059 5.956 13 HZ1 LYS 1 HZ1 LYS 1 -6.538 12.811 5.101 14 HZ2 LYS 1 HZ2 LYS 1 -6.232 11.250 4.505 15 HZ3 LYS 1 HZ3 LYS 1 -5.706 12.613 3.636 16 H CYS 2 HN CYS 2 1.151 11.852 1.408 17 HA CYS 2 HA CYS 2 -1.071 10.598 0.045 18 HB2 CYS 2 HB2 CYS 2 0.999 11.561 -0.986 19 HB3 CYS 2 HB1 CYS 2 1.927 10.235 -0.286 20 H ASN 3 HN ASN 3 1.710 9.298 1.890 21 HA ASN 3 HA ASN 3 1.390 6.557 1.590 22 HB2 ASN 3 HB2 ASN 3 2.046 8.295 3.971 23 HB3 ASN 3 HB1 ASN 3 2.150 6.537 4.055 24 HD21 ASN 3 1HD2 ASN 3 4.175 9.028 3.740 25 HD22 ASN 3 2HD2 ASN 3 5.297 8.402 2.619 26 H THR 4 HN THR 4 -0.681 8.759 3.384 27 HA THR 4 HA THR 4 -2.120 6.754 4.879 28 HB THR 4 HB THR 4 -2.775 9.582 4.004 29 HG1 THR 4 HG1 THR 4 -1.432 8.396 6.159 30 HG21 THR 4 3HG2 THR 4 -4.811 8.333 4.635 31 HG22 THR 4 1HG2 THR 4 -4.408 9.562 5.858 32 HG23 THR 4 2HG2 THR 4 -4.033 7.849 6.161 33 H ALA 5 HN ALA 5 -3.217 8.711 2.053 34 HA ALA 5 HA ALA 5 -5.327 6.668 1.579 35 HB1 ALA 5 HB1 ALA 5 -6.308 8.475 0.193 36 HB2 ALA 5 HB2 ALA 5 -4.864 9.468 0.503 37 HB3 ALA 5 HB3 ALA 5 -5.943 9.023 1.846 38 H THR 6 HN THR 6 -3.475 8.720 -0.694 39 HA THR 6 HA THR 6 -3.809 6.877 -2.869 40 HB THR 6 HB THR 6 -2.011 9.257 -2.380 41 HG1 THR 6 HG1 THR 6 -3.862 10.173 -2.702 42 HG21 THR 6 3HG2 THR 6 -1.030 7.802 -4.119 43 HG22 THR 6 1HG2 THR 6 -1.680 9.299 -4.829 44 HG23 THR 6 2HG2 THR 6 -2.592 7.777 -4.972 45 H CYS 7 HN CYS 7 -0.820 7.669 -1.013 46 HA CYS 7 HA CYS 7 0.688 5.623 -2.444 47 HB2 CYS 7 HB2 CYS 7 1.196 7.364 -0.026 48 HB3 CYS 7 HB1 CYS 7 2.405 6.265 -0.673 49 H ALA 8 HN ALA 8 -1.556 5.473 0.075 50 HA ALA 8 HA ALA 8 -0.345 3.384 1.689 51 HB1 ALA 8 HB1 ALA 8 -2.645 3.278 2.633 52 HB2 ALA 8 HB2 ALA 8 -3.222 4.298 1.294 53 HB3 ALA 8 HB3 ALA 8 -2.077 4.958 2.486 54 H THR 9 HN THR 9 -2.951 3.374 -0.770 55 HA THR 9 HA THR 9 -3.329 0.538 -0.826 56 HB THR 9 HB THR 9 -3.721 2.281 -3.233 57 HG1 THR 9 HG1 THR 9 -5.278 3.423 -2.242 58 HG21 THR 9 3HG2 THR 9 -4.534 -0.053 -3.216 59 HG22 THR 9 1HG2 THR 9 -5.889 1.099 -3.280 60 HG23 THR 9 2HG2 THR 9 -5.478 0.294 -1.747 61 H GLN 10 HN GLN 10 -1.133 2.679 -2.567 62 HA GLN 10 HA GLN 10 -0.232 0.891 -4.587 63 HB2 GLN 10 HB2 GLN 10 0.612 2.958 -5.021 64 HB3 GLN 10 HB1 GLN 10 0.505 3.435 -3.330 65 HG2 GLN 10 HG2 GLN 10 2.626 2.347 -2.842 66 HG3 GLN 10 HG1 GLN 10 2.714 1.704 -4.482 67 HE21 GLN 10 1HE2 GLN 10 4.727 3.469 -3.340 68 HE22 GLN 10 2HE2 GLN 10 4.700 4.920 -4.236 69 H ARG 11 HN ARG 11 1.389 1.639 -1.457 70 HA ARG 11 HA ARG 11 3.274 -0.530 -1.647 71 HB2 ARG 11 HB2 ARG 11 3.235 1.571 -0.136 72 HB3 ARG 11 HB1 ARG 11 2.129 0.660 0.894 73 HG2 ARG 11 HG2 ARG 11 4.188 0.117 1.847 74 HG3 ARG 11 HG1 ARG 11 3.968 -1.215 0.713 75 HD2 ARG 11 HD2 ARG 11 5.521 -0.337 -0.822 76 HD3 ARG 11 HD1 ARG 11 5.392 1.302 -0.155 77 HE ARG 11 HE ARG 11 6.336 -0.670 1.787 78 HH11 ARG 11 1HH2 ARG 11 7.156 1.547 -0.733 79 HH12 ARG 11 2HH2 ARG 11 8.783 1.766 -0.186 80 HH21 ARG 11 1HH1 ARG 11 8.455 -0.391 2.507 81 HH22 ARG 11 2HH1 ARG 11 9.519 0.671 1.647 82 H LEU 12 HN LEU 12 0.043 -0.167 -0.335 83 HA LEU 12 HA LEU 12 -0.329 -2.631 1.018 84 HB2 LEU 12 HB2 LEU 12 -1.799 -0.763 1.172 85 HB3 LEU 12 HB1 LEU 12 -2.015 -0.710 -0.570 86 HG LEU 12 HG LEU 12 -3.965 -1.629 0.724 87 HD11 LEU 12 1HD1 LEU 12 -4.358 -3.528 -0.810 88 HD12 LEU 12 2HD1 LEU 12 -2.637 -3.510 -1.259 89 HD13 LEU 12 3HD1 LEU 12 -3.678 -2.127 -1.670 90 HD21 LEU 12 3HD2 LEU 12 -2.013 -3.913 1.166 91 HD22 LEU 12 1HD2 LEU 12 -3.747 -3.947 1.566 92 HD23 LEU 12 2HD2 LEU 12 -2.658 -2.831 2.422 93 H ALA 13 HN ALA 13 -1.356 -1.792 -2.304 94 HA ALA 13 HA ALA 13 -2.096 -4.302 -3.259 95 HB1 ALA 13 HB1 ALA 13 -1.433 -3.343 -5.442 96 HB2 ALA 13 HB2 ALA 13 -0.471 -2.111 -4.591 97 HB3 ALA 13 HB3 ALA 13 -2.243 -2.127 -4.426 98 H ASN 14 HN ASN 14 1.100 -3.000 -2.677 99 HA ASN 14 HA ASN 14 2.492 -5.253 -3.950 100 HB2 ASN 14 HB2 ASN 14 3.034 -2.530 -2.976 101 HB3 ASN 14 HB1 ASN 14 4.303 -3.677 -2.550 102 HD21 ASN 14 1HD2 ASN 14 3.348 -1.582 -4.984 103 HD22 ASN 14 2HD2 ASN 14 4.167 -2.302 -6.296 104 H PHE 15 HN PHE 15 1.208 -4.184 -0.930 105 HA PHE 15 HA PHE 15 2.946 -6.036 0.598 106 HB2 PHE 15 HB2 PHE 15 2.643 -4.378 2.121 107 HB3 PHE 15 HB1 PHE 15 1.478 -3.603 1.059 108 HD1 PHE 15 HD1 PHE 15 -0.925 -4.830 1.015 109 HD2 PHE 15 HD2 PHE 15 1.916 -5.042 4.221 110 HE1 PHE 15 HE1 PHE 15 -2.743 -5.416 2.571 111 HE2 PHE 15 HE2 PHE 15 0.091 -5.629 5.784 112 HZ PHE 15 HZ PHE 15 -2.240 -5.826 4.968 113 H LEU 16 HN LEU 16 -0.169 -5.620 -0.671 114 HA LEU 16 HA LEU 16 -1.513 -7.802 0.692 115 HB2 LEU 16 HB2 LEU 16 -2.245 -5.486 -0.244 116 HB3 LEU 16 HB1 LEU 16 -2.303 -6.296 -1.797 117 HG LEU 16 HG LEU 16 -3.686 -8.083 -0.451 118 HD11 LEU 16 1HD1 LEU 16 -5.042 -7.004 1.327 119 HD12 LEU 16 2HD1 LEU 16 -4.095 -5.511 1.126 120 HD13 LEU 16 3HD1 LEU 16 -3.310 -6.986 1.738 121 HD21 LEU 16 3HD2 LEU 16 -4.784 -5.358 -1.258 122 HD22 LEU 16 1HD2 LEU 16 -5.744 -6.848 -1.097 123 HD23 LEU 16 2HD2 LEU 16 -4.498 -6.725 -2.362 124 H VAL 17 HN VAL 17 0.605 -7.476 -1.972 125 HA VAL 17 HA VAL 17 -0.299 -9.255 -3.922 126 HB VAL 17 HB VAL 17 2.487 -8.963 -2.751 127 HG11 VAL 17 1HG1 VAL 17 3.254 -9.650 -5.002 128 HG12 VAL 17 2HG1 VAL 17 1.561 -9.884 -5.500 129 HG13 VAL 17 3HG1 VAL 17 2.270 -10.924 -4.241 130 HG21 VAL 17 3HG2 VAL 17 1.087 -7.479 -5.009 131 HG22 VAL 17 1HG2 VAL 17 2.781 -7.249 -4.513 132 HG23 VAL 17 2HG2 VAL 17 1.461 -6.809 -3.403 133 H ARG 18 HN ARG 18 1.095 -9.978 -0.747 134 HA ARG 18 HA ARG 18 1.528 -12.776 -1.057 135 HB2 ARG 18 HB2 ARG 18 1.590 -10.774 0.945 136 HB3 ARG 18 HB1 ARG 18 0.555 -12.060 1.569 137 HG2 ARG 18 HG2 ARG 18 2.281 -13.710 1.234 138 HG3 ARG 18 HG1 ARG 18 3.288 -12.555 0.362 139 HD2 ARG 18 HD2 ARG 18 4.240 -11.977 2.333 140 HD3 ARG 18 HD1 ARG 18 2.662 -11.372 2.877 141 HE ARG 18 HE ARG 18 2.838 -14.271 3.025 142 HH11 ARG 18 1HH2 ARG 18 3.617 -11.279 4.560 143 HH12 ARG 18 2HH2 ARG 18 3.631 -11.953 6.154 144 HH21 ARG 18 1HH1 ARG 18 2.853 -15.161 5.100 145 HH22 ARG 18 2HH1 ARG 18 3.195 -14.146 6.462 146 H SER 19 HN SER 19 -1.363 -11.013 0.108 147 HA SER 19 HA SER 19 -2.933 -13.504 0.195 148 HB2 SER 19 HB2 SER 19 -4.228 -10.858 0.486 149 HB3 SER 19 HB1 SER 19 -4.298 -12.261 1.548 150 HG SER 19 HG SER 19 -2.917 -11.200 2.718 151 HN1 NH2 20 H2 NH2 20 -3.879 -13.114 -3.249 152 HN2 NH2 20 H1 NH2 20 -2.904 -14.006 -2.182 Start of MODEL 4 1 H1 LYS 1 HT1 LYS 1 1.001 13.761 2.268 2 H2 LYS 1 HT2 LYS 1 2.694 13.616 2.304 3 H3 LYS 1 HT3 LYS 1 1.860 14.210 3.661 4 HA LYS 1 HA LYS 1 2.642 11.637 3.341 5 HB2 LYS 1 HB2 LYS 1 2.028 12.843 5.395 6 HB3 LYS 1 HB1 LYS 1 0.336 12.858 4.898 7 HG2 LYS 1 HG2 LYS 1 0.044 10.603 5.325 8 HG3 LYS 1 HG1 LYS 1 1.740 10.220 5.028 9 HD2 LYS 1 HD2 LYS 1 2.338 11.406 7.141 10 HD3 LYS 1 HD1 LYS 1 0.619 11.650 7.454 11 HE2 LYS 1 HE2 LYS 1 1.059 8.874 6.823 12 HE3 LYS 1 HE1 LYS 1 2.169 9.365 8.118 13 HZ1 LYS 1 HZ1 LYS 1 -0.777 9.664 8.027 14 HZ2 LYS 1 HZ2 LYS 1 0.188 10.555 9.106 15 HZ3 LYS 1 HZ3 LYS 1 0.154 8.859 9.194 16 H CYS 2 HN CYS 2 1.801 11.265 0.995 17 HA CYS 2 HA CYS 2 -1.038 10.746 0.633 18 HB2 CYS 2 HB2 CYS 2 -0.276 9.909 -1.551 19 HB3 CYS 2 HB1 CYS 2 0.538 11.422 -1.165 20 H ASN 3 HN ASN 3 1.674 8.923 1.831 21 HA ASN 3 HA ASN 3 1.091 6.248 1.360 22 HB2 ASN 3 HB2 ASN 3 2.095 7.828 3.703 23 HB3 ASN 3 HB1 ASN 3 1.831 6.094 3.899 24 HD21 ASN 3 1HD2 ASN 3 4.078 8.418 2.794 25 HD22 ASN 3 2HD2 ASN 3 5.104 7.363 1.932 26 H THR 4 HN THR 4 -0.728 8.505 3.353 27 HA THR 4 HA THR 4 -2.296 6.533 4.762 28 HB THR 4 HB THR 4 -2.664 9.463 4.101 29 HG1 THR 4 HG1 THR 4 -1.718 8.011 6.338 30 HG21 THR 4 3HG2 THR 4 -4.846 8.407 4.579 31 HG22 THR 4 1HG2 THR 4 -4.350 9.480 5.908 32 HG23 THR 4 2HG2 THR 4 -4.178 7.717 6.077 33 H ALA 5 HN ALA 5 -3.310 8.780 2.134 34 HA ALA 5 HA ALA 5 -5.563 6.924 1.549 35 HB1 ALA 5 HB1 ALA 5 -6.472 8.919 0.381 36 HB2 ALA 5 HB2 ALA 5 -4.961 9.789 0.737 37 HB3 ALA 5 HB3 ALA 5 -6.026 9.276 2.067 38 H THR 6 HN THR 6 -3.643 9.078 -0.563 39 HA THR 6 HA THR 6 -4.127 7.554 -2.922 40 HB THR 6 HB THR 6 -1.980 9.562 -2.195 41 HG1 THR 6 HG1 THR 6 -3.533 10.901 -3.402 42 HG21 THR 6 3HG2 THR 6 -1.390 8.284 -4.227 43 HG22 THR 6 1HG2 THR 6 -1.826 9.962 -4.630 44 HG23 THR 6 2HG2 THR 6 -2.992 8.647 -4.914 45 H CYS 7 HN CYS 7 -1.098 7.722 -0.973 46 HA CYS 7 HA CYS 7 0.114 5.606 -2.617 47 HB2 CYS 7 HB2 CYS 7 0.937 7.134 -0.147 48 HB3 CYS 7 HB1 CYS 7 1.990 5.987 -0.963 49 H ALA 8 HN ALA 8 -1.995 5.591 0.044 50 HA ALA 8 HA ALA 8 -0.942 3.466 1.649 51 HB1 ALA 8 HB1 ALA 8 -3.295 3.324 2.433 52 HB2 ALA 8 HB2 ALA 8 -3.800 4.320 1.048 53 HB3 ALA 8 HB3 ALA 8 -2.750 5.013 2.306 54 H THR 9 HN THR 9 -3.105 3.417 -1.185 55 HA THR 9 HA THR 9 -3.542 0.550 -1.129 56 HB THR 9 HB THR 9 -4.364 1.092 -3.492 57 HG1 THR 9 HG1 THR 9 -3.224 2.823 -4.081 58 HG21 THR 9 3HG2 THR 9 -5.850 1.146 -1.518 59 HG22 THR 9 1HG2 THR 9 -6.273 2.430 -2.675 60 HG23 THR 9 2HG2 THR 9 -5.358 2.826 -1.201 61 H GLN 10 HN GLN 10 -1.220 2.697 -2.655 62 HA GLN 10 HA GLN 10 -0.068 0.933 -4.564 63 HB2 GLN 10 HB2 GLN 10 0.679 3.080 -4.850 64 HB3 GLN 10 HB1 GLN 10 0.565 3.446 -3.131 65 HG2 GLN 10 HG2 GLN 10 2.708 2.689 -2.686 66 HG3 GLN 10 HG1 GLN 10 2.713 1.571 -4.052 67 HE21 GLN 10 1HE2 GLN 10 4.407 4.126 -3.143 68 HE22 GLN 10 2HE2 GLN 10 4.587 4.965 -4.616 69 H ARG 11 HN ARG 11 1.181 1.704 -1.271 70 HA ARG 11 HA ARG 11 3.126 -0.423 -1.279 71 HB2 ARG 11 HB2 ARG 11 2.412 1.730 0.325 72 HB3 ARG 11 HB1 ARG 11 1.979 0.341 1.323 73 HG2 ARG 11 HG2 ARG 11 4.162 -0.408 1.478 74 HG3 ARG 11 HG1 ARG 11 4.623 0.292 -0.073 75 HD2 ARG 11 HD2 ARG 11 4.013 2.555 1.334 76 HD3 ARG 11 HD1 ARG 11 4.659 1.516 2.620 77 HE ARG 11 HE ARG 11 6.770 1.584 1.547 78 HH11 ARG 11 1HH2 ARG 11 4.220 2.640 -0.530 79 HH12 ARG 11 2HH2 ARG 11 5.287 3.153 -1.793 80 HH21 ARG 11 1HH1 ARG 11 8.172 2.251 -0.090 81 HH22 ARG 11 2HH1 ARG 11 7.525 2.932 -1.545 82 H LEU 12 HN LEU 12 -0.221 -0.133 -0.304 83 HA LEU 12 HA LEU 12 -0.680 -2.604 1.013 84 HB2 LEU 12 HB2 LEU 12 -2.193 -0.760 1.013 85 HB3 LEU 12 HB1 LEU 12 -2.244 -0.722 -0.742 86 HG LEU 12 HG LEU 12 -4.283 -1.678 0.376 87 HD11 LEU 12 1HD1 LEU 12 -4.495 -3.579 -1.191 88 HD12 LEU 12 2HD1 LEU 12 -2.740 -3.525 -1.481 89 HD13 LEU 12 3HD1 LEU 12 -3.768 -2.162 -1.984 90 HD21 LEU 12 3HD2 LEU 12 -2.331 -3.924 0.987 91 HD22 LEU 12 1HD2 LEU 12 -4.092 -3.995 1.232 92 HD23 LEU 12 2HD2 LEU 12 -3.106 -2.859 2.184 93 H ALA 13 HN ALA 13 -1.377 -1.790 -2.397 94 HA ALA 13 HA ALA 13 -1.988 -4.313 -3.410 95 HB1 ALA 13 HB1 ALA 13 -1.134 -3.338 -5.519 96 HB2 ALA 13 HB2 ALA 13 -0.281 -2.090 -4.580 97 HB3 ALA 13 HB3 ALA 13 -2.060 -2.138 -4.586 98 H ASN 14 HN ASN 14 1.102 -2.941 -2.532 99 HA ASN 14 HA ASN 14 2.661 -5.166 -3.641 100 HB2 ASN 14 HB2 ASN 14 3.079 -2.449 -2.479 101 HB3 ASN 14 HB1 ASN 14 4.390 -3.608 -2.264 102 HD21 ASN 14 1HD2 ASN 14 2.545 -1.791 -4.682 103 HD22 ASN 14 2HD2 ASN 14 3.590 -2.127 -5.989 104 H PHE 15 HN PHE 15 1.067 -4.115 -0.771 105 HA PHE 15 HA PHE 15 2.703 -5.889 0.948 106 HB2 PHE 15 HB2 PHE 15 2.174 -4.230 2.412 107 HB3 PHE 15 HB1 PHE 15 1.089 -3.518 1.226 108 HD1 PHE 15 HD1 PHE 15 -1.239 -4.826 0.951 109 HD2 PHE 15 HD2 PHE 15 1.263 -4.943 4.429 110 HE1 PHE 15 HE1 PHE 15 -3.183 -5.493 2.308 111 HE2 PHE 15 HE2 PHE 15 -0.686 -5.610 5.797 112 HZ PHE 15 HZ PHE 15 -2.911 -5.897 4.745 113 H LEU 16 HN LEU 16 -0.300 -5.578 -0.605 114 HA LEU 16 HA LEU 16 -1.713 -7.796 0.612 115 HB2 LEU 16 HB2 LEU 16 -2.407 -5.525 -0.434 116 HB3 LEU 16 HB1 LEU 16 -2.230 -6.335 -1.980 117 HG LEU 16 HG LEU 16 -3.713 -8.172 -0.744 118 HD11 LEU 16 1HD1 LEU 16 -5.379 -7.042 0.706 119 HD12 LEU 16 2HD1 LEU 16 -4.472 -5.519 0.546 120 HD13 LEU 16 3HD1 LEU 16 -3.740 -6.907 1.387 121 HD21 LEU 16 3HD2 LEU 16 -4.767 -5.567 -1.921 122 HD22 LEU 16 1HD2 LEU 16 -5.680 -7.090 -1.804 123 HD23 LEU 16 2HD2 LEU 16 -4.249 -6.989 -2.857 124 H VAL 17 HN VAL 17 0.687 -7.434 -1.799 125 HA VAL 17 HA VAL 17 0.086 -9.277 -3.807 126 HB VAL 17 HB VAL 17 2.695 -8.818 -2.325 127 HG11 VAL 17 1HG1 VAL 17 3.768 -9.567 -4.426 128 HG12 VAL 17 2HG1 VAL 17 2.164 -9.914 -5.115 129 HG13 VAL 17 3HG1 VAL 17 2.759 -10.855 -3.727 130 HG21 VAL 17 3HG2 VAL 17 1.515 -7.518 -4.812 131 HG22 VAL 17 1HG2 VAL 17 3.121 -7.174 -4.126 132 HG23 VAL 17 2HG2 VAL 17 1.655 -6.756 -3.209 133 H ARG 18 HN ARG 18 1.535 -9.976 -0.608 134 HA ARG 18 HA ARG 18 1.971 -12.726 -0.814 135 HB2 ARG 18 HB2 ARG 18 1.977 -10.790 1.143 136 HB3 ARG 18 HB1 ARG 18 0.668 -11.845 1.681 137 HG2 ARG 18 HG2 ARG 18 2.509 -12.880 2.662 138 HG3 ARG 18 HG1 ARG 18 2.389 -13.766 1.143 139 HD2 ARG 18 HD2 ARG 18 4.447 -13.056 0.528 140 HD3 ARG 18 HD1 ARG 18 3.966 -11.364 0.763 141 HE ARG 18 HE ARG 18 4.255 -12.285 3.343 142 HH11 ARG 18 1HH2 ARG 18 6.207 -12.348 0.495 143 HH12 ARG 18 2HH2 ARG 18 7.704 -12.307 1.365 144 HH21 ARG 18 1HH1 ARG 18 6.200 -12.235 4.487 145 HH22 ARG 18 2HH1 ARG 18 7.701 -12.244 3.622 146 H SER 19 HN SER 19 -1.105 -11.032 -0.313 147 HA SER 19 HA SER 19 -2.554 -13.619 -0.184 148 HB2 SER 19 HB2 SER 19 -4.395 -11.586 0.029 149 HB3 SER 19 HB1 SER 19 -3.550 -12.314 1.393 150 HG SER 19 HG SER 19 -3.385 -9.982 1.237 151 HN1 NH2 20 H1 NH2 20 -4.226 -13.354 -3.312 152 HN2 NH2 20 H2 NH2 20 -4.107 -14.188 -1.838 Start of MODEL 5 1 H1 LYS 1 HT1 LYS 1 2.728 11.538 2.148 2 H2 LYS 1 HT2 LYS 1 3.066 12.989 2.964 3 H3 LYS 1 HT3 LYS 1 2.424 13.026 1.393 4 HA LYS 1 HA LYS 1 1.066 12.353 3.929 5 HB2 LYS 1 HB2 LYS 1 1.030 14.346 1.735 6 HB3 LYS 1 HB1 LYS 1 -0.555 13.859 2.336 7 HG2 LYS 1 HG2 LYS 1 1.374 14.336 4.489 8 HG3 LYS 1 HG1 LYS 1 1.084 15.767 3.500 9 HD2 LYS 1 HD2 LYS 1 -1.099 14.063 4.733 10 HD3 LYS 1 HD1 LYS 1 -0.512 15.583 5.409 11 HE2 LYS 1 HE2 LYS 1 -1.181 16.773 3.349 12 HE3 LYS 1 HE1 LYS 1 -1.773 15.247 2.664 13 HZ1 LYS 1 HZ1 LYS 1 -2.655 15.987 5.356 14 HZ2 LYS 1 HZ2 LYS 1 -3.479 15.120 4.149 15 HZ3 LYS 1 HZ3 LYS 1 -3.354 16.811 4.048 16 H CYS 2 HN CYS 2 1.214 11.625 0.486 17 HA CYS 2 HA CYS 2 -1.349 10.439 0.127 18 HB2 CYS 2 HB2 CYS 2 -0.290 9.433 -1.826 19 HB3 CYS 2 HB1 CYS 2 0.349 11.062 -1.616 20 H ASN 3 HN ASN 3 1.502 9.286 1.779 21 HA ASN 3 HA ASN 3 1.370 6.520 1.717 22 HB2 ASN 3 HB2 ASN 3 2.917 7.998 3.025 23 HB3 ASN 3 HB1 ASN 3 1.622 8.244 4.198 24 HD21 ASN 3 1HD2 ASN 3 3.761 5.748 2.798 25 HD22 ASN 3 2HD2 ASN 3 3.573 4.640 4.081 26 H THR 4 HN THR 4 -0.772 8.692 3.548 27 HA THR 4 HA THR 4 -2.199 6.584 4.907 28 HB THR 4 HB THR 4 -3.252 9.338 4.286 29 HG1 THR 4 HG1 THR 4 -1.018 8.558 5.777 30 HG21 THR 4 3HG2 THR 4 -4.656 7.795 5.608 31 HG22 THR 4 1HG2 THR 4 -4.089 9.156 6.603 32 HG23 THR 4 2HG2 THR 4 -3.314 7.561 6.752 33 H ALA 5 HN ALA 5 -3.264 8.722 2.203 34 HA ALA 5 HA ALA 5 -5.463 6.792 1.668 35 HB1 ALA 5 HB1 ALA 5 -6.374 8.703 0.371 36 HB2 ALA 5 HB2 ALA 5 -4.881 9.611 0.706 37 HB3 ALA 5 HB3 ALA 5 -5.966 9.159 2.042 38 H THR 6 HN THR 6 -3.548 8.844 -0.567 39 HA THR 6 HA THR 6 -4.002 7.141 -2.815 40 HB THR 6 HB THR 6 -1.581 8.749 -2.969 41 HG1 THR 6 HG1 THR 6 -3.671 10.429 -2.498 42 HG21 THR 6 3HG2 THR 6 -3.006 8.128 -4.886 43 HG22 THR 6 1HG2 THR 6 -2.905 9.896 -4.714 44 HG23 THR 6 2HG2 THR 6 -4.361 9.031 -4.167 45 H CYS 7 HN CYS 7 -0.970 7.522 -0.901 46 HA CYS 7 HA CYS 7 0.306 5.342 -2.370 47 HB2 CYS 7 HB2 CYS 7 0.992 7.007 0.052 48 HB3 CYS 7 HB1 CYS 7 2.078 5.775 -0.584 49 H ALA 8 HN ALA 8 -1.919 5.423 0.190 50 HA ALA 8 HA ALA 8 -0.949 3.267 1.838 51 HB1 ALA 8 HB1 ALA 8 -3.309 3.255 2.622 52 HB2 ALA 8 HB2 ALA 8 -3.759 4.275 1.234 53 HB3 ALA 8 HB3 ALA 8 -2.676 4.914 2.494 54 H THR 9 HN THR 9 -2.899 3.398 -1.115 55 HA THR 9 HA THR 9 -3.544 0.541 -1.082 56 HB THR 9 HB THR 9 -3.757 2.749 -3.156 57 HG1 THR 9 HG1 THR 9 -5.613 3.137 -2.250 58 HG21 THR 9 3HG2 THR 9 -3.677 0.519 -4.221 59 HG22 THR 9 1HG2 THR 9 -5.305 1.228 -4.339 60 HG23 THR 9 2HG2 THR 9 -4.972 -0.040 -3.135 61 H GLN 10 HN GLN 10 -1.245 2.683 -2.687 62 HA GLN 10 HA GLN 10 -0.114 0.817 -4.530 63 HB2 GLN 10 HB2 GLN 10 0.502 3.009 -4.941 64 HB3 GLN 10 HB1 GLN 10 0.597 3.409 -3.228 65 HG2 GLN 10 HG2 GLN 10 2.787 2.785 -3.065 66 HG3 GLN 10 HG1 GLN 10 2.600 1.450 -4.204 67 HE21 GLN 10 1HE2 GLN 10 4.468 4.007 -4.017 68 HE22 GLN 10 2HE2 GLN 10 4.423 4.604 -5.616 69 H ARG 11 HN ARG 11 1.155 1.856 -1.332 70 HA ARG 11 HA ARG 11 3.168 -0.180 -1.159 71 HB2 ARG 11 HB2 ARG 11 2.153 1.998 0.347 72 HB3 ARG 11 HB1 ARG 11 2.035 0.588 1.401 73 HG2 ARG 11 HG2 ARG 11 4.224 1.549 1.728 74 HG3 ARG 11 HG1 ARG 11 4.434 0.057 0.813 75 HD2 ARG 11 HD2 ARG 11 4.616 1.309 -1.281 76 HD3 ARG 11 HD1 ARG 11 4.284 2.830 -0.427 77 HE ARG 11 HE ARG 11 6.501 2.787 0.396 78 HH11 ARG 11 1HH2 ARG 11 5.493 -0.312 -0.754 79 HH12 ARG 11 2HH2 ARG 11 7.055 -1.033 -0.564 80 HH21 ARG 11 1HH1 ARG 11 8.541 1.854 0.653 81 HH22 ARG 11 2HH1 ARG 11 8.778 0.189 0.237 82 H LEU 12 HN LEU 12 -0.249 -0.070 -0.559 83 HA LEU 12 HA LEU 12 -0.492 -2.496 0.973 84 HB2 LEU 12 HB2 LEU 12 -2.222 -0.995 1.191 85 HB3 LEU 12 HB1 LEU 12 -2.178 -0.553 -0.506 86 HG LEU 12 HG LEU 12 -4.223 -1.826 0.253 87 HD11 LEU 12 1HD1 LEU 12 -4.304 -3.289 -1.732 88 HD12 LEU 12 2HD1 LEU 12 -2.547 -3.095 -1.935 89 HD13 LEU 12 3HD1 LEU 12 -3.625 -1.691 -2.123 90 HD21 LEU 12 3HD2 LEU 12 -2.208 -4.095 0.373 91 HD22 LEU 12 1HD2 LEU 12 -3.974 -4.276 0.497 92 HD23 LEU 12 2HD2 LEU 12 -3.079 -3.396 1.759 93 H ALA 13 HN ALA 13 -1.061 -1.739 -2.465 94 HA ALA 13 HA ALA 13 -1.697 -4.319 -3.408 95 HB1 ALA 13 HB1 ALA 13 -0.777 -3.412 -5.519 96 HB2 ALA 13 HB2 ALA 13 0.037 -2.126 -4.597 97 HB3 ALA 13 HB3 ALA 13 -1.740 -2.184 -4.664 98 H ASN 14 HN ASN 14 1.285 -2.904 -2.335 99 HA ASN 14 HA ASN 14 2.988 -5.071 -3.347 100 HB2 ASN 14 HB2 ASN 14 3.318 -2.473 -1.836 101 HB3 ASN 14 HB1 ASN 14 4.655 -3.614 -1.967 102 HD21 ASN 14 1HD2 ASN 14 2.152 -2.331 -4.247 103 HD22 ASN 14 2HD2 ASN 14 3.265 -1.988 -5.493 104 H PHE 15 HN PHE 15 1.098 -4.139 -0.629 105 HA PHE 15 HA PHE 15 2.568 -5.989 1.157 106 HB2 PHE 15 HB2 PHE 15 1.945 -4.381 2.644 107 HB3 PHE 15 HB1 PHE 15 0.938 -3.614 1.425 108 HD1 PHE 15 HD1 PHE 15 0.691 -6.949 3.166 109 HD2 PHE 15 HD2 PHE 15 -1.161 -3.163 2.358 110 HE1 PHE 15 HE1 PHE 15 -1.356 -7.682 4.345 111 HE2 PHE 15 HE2 PHE 15 -3.200 -3.894 3.524 112 HZ PHE 15 HZ PHE 15 -3.304 -6.162 4.532 113 H LEU 16 HN LEU 16 -0.324 -5.517 -0.586 114 HA LEU 16 HA LEU 16 -1.837 -7.789 0.379 115 HB2 LEU 16 HB2 LEU 16 -2.411 -5.432 -0.564 116 HB3 LEU 16 HB1 LEU 16 -2.203 -6.178 -2.139 117 HG LEU 16 HG LEU 16 -3.799 -8.012 -1.120 118 HD11 LEU 16 1HD1 LEU 16 -5.432 -6.996 0.443 119 HD12 LEU 16 2HD1 LEU 16 -4.467 -5.501 0.466 120 HD13 LEU 16 3HD1 LEU 16 -3.796 -7.004 1.144 121 HD21 LEU 16 3HD2 LEU 16 -4.733 -5.247 -1.992 122 HD22 LEU 16 1HD2 LEU 16 -5.709 -6.734 -2.059 123 HD23 LEU 16 2HD2 LEU 16 -4.264 -6.572 -3.085 124 H VAL 17 HN VAL 17 0.573 -7.268 -2.096 125 HA VAL 17 HA VAL 17 -0.124 -9.106 -4.072 126 HB VAL 17 HB VAL 17 2.474 -9.478 -4.118 127 HG11 VAL 17 1HG1 VAL 17 2.763 -7.233 -5.117 128 HG12 VAL 17 2HG1 VAL 17 1.229 -6.715 -4.380 129 HG13 VAL 17 3HG1 VAL 17 1.232 -7.980 -5.632 130 HG21 VAL 17 3HG2 VAL 17 2.187 -7.203 -2.117 131 HG22 VAL 17 1HG2 VAL 17 3.706 -7.728 -2.880 132 HG23 VAL 17 2HG2 VAL 17 2.849 -8.817 -1.764 133 H ARG 18 HN ARG 18 1.053 -9.738 -0.816 134 HA ARG 18 HA ARG 18 1.775 -12.493 -1.139 135 HB2 ARG 18 HB2 ARG 18 0.871 -10.728 1.139 136 HB3 ARG 18 HB1 ARG 18 1.259 -12.429 1.401 137 HG2 ARG 18 HG2 ARG 18 3.425 -11.690 -0.040 138 HG3 ARG 18 HG1 ARG 18 3.058 -10.156 0.752 139 HD2 ARG 18 HD2 ARG 18 3.056 -12.661 2.411 140 HD3 ARG 18 HD1 ARG 18 4.606 -11.911 1.980 141 HE ARG 18 HE ARG 18 2.687 -10.815 3.842 142 HH11 ARG 18 1HH2 ARG 18 4.921 -10.039 1.326 143 HH12 ARG 18 2HH2 ARG 18 5.232 -8.443 1.920 144 HH21 ARG 18 1HH1 ARG 18 3.087 -8.737 4.625 145 HH22 ARG 18 2HH1 ARG 18 4.199 -7.706 3.785 146 H SER 19 HN SER 19 -1.289 -10.958 -0.108 147 HA SER 19 HA SER 19 -2.669 -13.540 0.049 148 HB2 SER 19 HB2 SER 19 -4.467 -12.203 0.865 149 HB3 SER 19 HB1 SER 19 -3.009 -11.412 1.456 150 HG SER 19 HG SER 19 -4.851 -10.256 0.145 151 HN1 NH2 20 H1 NH2 20 -3.874 -11.422 -3.291 152 HN2 NH2 20 H2 NH2 20 -3.262 -10.581 -1.949 Start of MODEL 6 1 H1 LYS 1 HT1 LYS 1 1.772 13.240 1.544 2 H2 LYS 1 HT2 LYS 1 2.504 13.910 2.924 3 H3 LYS 1 HT3 LYS 1 0.868 14.225 2.589 4 HA LYS 1 HA LYS 1 2.104 11.758 3.633 5 HB2 LYS 1 HB2 LYS 1 -0.179 13.642 4.250 6 HB3 LYS 1 HB1 LYS 1 -0.036 12.072 5.043 7 HG2 LYS 1 HG2 LYS 1 2.476 13.591 5.023 8 HG3 LYS 1 HG1 LYS 1 1.177 14.398 5.904 9 HD2 LYS 1 HD2 LYS 1 1.664 11.468 6.348 10 HD3 LYS 1 HD1 LYS 1 2.693 12.653 7.155 11 HE2 LYS 1 HE2 LYS 1 0.591 13.780 8.007 12 HE3 LYS 1 HE1 LYS 1 -0.323 12.395 7.377 13 HZ1 LYS 1 HZ1 LYS 1 1.707 11.180 8.634 14 HZ2 LYS 1 HZ2 LYS 1 0.192 11.472 9.346 15 HZ3 LYS 1 HZ3 LYS 1 1.488 12.532 9.636 16 H CYS 2 HN CYS 2 1.590 11.279 1.018 17 HA CYS 2 HA CYS 2 -1.184 10.499 0.525 18 HB2 CYS 2 HB2 CYS 2 -0.254 9.724 -1.594 19 HB3 CYS 2 HB1 CYS 2 0.478 11.276 -1.188 20 H ASN 3 HN ASN 3 1.668 9.002 1.870 21 HA ASN 3 HA ASN 3 1.353 6.268 1.479 22 HB2 ASN 3 HB2 ASN 3 3.138 7.206 2.799 23 HB3 ASN 3 HB1 ASN 3 1.994 7.879 3.963 24 HD21 ASN 3 1HD2 ASN 3 1.338 4.678 2.692 25 HD22 ASN 3 2HD2 ASN 3 1.770 3.819 4.101 26 H THR 4 HN THR 4 -0.533 8.376 3.608 27 HA THR 4 HA THR 4 -2.054 6.262 4.854 28 HB THR 4 HB THR 4 -3.293 8.910 4.700 29 HG1 THR 4 HG1 THR 4 -1.489 9.849 5.874 30 HG21 THR 4 3HG2 THR 4 -3.748 7.241 6.461 31 HG22 THR 4 1HG2 THR 4 -3.078 8.737 7.154 32 HG23 THR 4 2HG2 THR 4 -2.040 7.305 6.956 33 H ALA 5 HN ALA 5 -3.074 8.726 2.424 34 HA ALA 5 HA ALA 5 -5.426 7.015 1.810 35 HB1 ALA 5 HB1 ALA 5 -6.238 9.094 0.726 36 HB2 ALA 5 HB2 ALA 5 -4.670 9.860 1.073 37 HB3 ALA 5 HB3 ALA 5 -5.735 9.367 2.411 38 H THR 6 HN THR 6 -3.438 9.114 -0.319 39 HA THR 6 HA THR 6 -4.113 7.632 -2.677 40 HB THR 6 HB THR 6 -1.661 9.113 -2.946 41 HG1 THR 6 HG1 THR 6 -1.926 10.611 -1.527 42 HG21 THR 6 3HG2 THR 6 -3.406 8.858 -4.671 43 HG22 THR 6 1HG2 THR 6 -3.109 10.575 -4.311 44 HG23 THR 6 2HG2 THR 6 -4.546 9.762 -3.646 45 H CYS 7 HN CYS 7 -0.968 7.724 -0.916 46 HA CYS 7 HA CYS 7 0.139 5.639 -2.636 47 HB2 CYS 7 HB2 CYS 7 1.002 7.005 -0.083 48 HB3 CYS 7 HB1 CYS 7 2.008 5.828 -0.919 49 H ALA 8 HN ALA 8 -2.006 5.552 -0.028 50 HA ALA 8 HA ALA 8 -1.136 3.323 1.510 51 HB1 ALA 8 HB1 ALA 8 -3.554 3.174 2.080 52 HB2 ALA 8 HB2 ALA 8 -3.927 4.240 0.705 53 HB3 ALA 8 HB3 ALA 8 -2.985 4.861 2.081 54 H THR 9 HN THR 9 -3.085 3.447 -1.484 55 HA THR 9 HA THR 9 -3.579 0.614 -1.659 56 HB THR 9 HB THR 9 -3.390 2.729 -3.832 57 HG1 THR 9 HG1 THR 9 -4.997 3.557 -2.790 58 HG21 THR 9 3HG2 THR 9 -3.528 0.409 -4.674 59 HG22 THR 9 1HG2 THR 9 -5.032 1.302 -5.001 60 HG23 THR 9 2HG2 THR 9 -4.965 0.134 -3.660 61 H GLN 10 HN GLN 10 -0.981 2.709 -2.767 62 HA GLN 10 HA GLN 10 0.368 0.917 -4.534 63 HB2 GLN 10 HB2 GLN 10 1.038 3.310 -2.855 64 HB3 GLN 10 HB1 GLN 10 2.364 2.415 -3.600 65 HG2 GLN 10 HG2 GLN 10 1.664 4.186 -5.114 66 HG3 GLN 10 HG1 GLN 10 1.207 2.628 -5.807 67 HE21 GLN 10 1HE2 GLN 10 -0.525 3.785 -7.029 68 HE22 GLN 10 2HE2 GLN 10 -1.967 4.230 -6.231 69 H ARG 11 HN ARG 11 1.179 1.679 -1.119 70 HA ARG 11 HA ARG 11 3.044 -0.469 -0.775 71 HB2 ARG 11 HB2 ARG 11 2.265 1.693 0.648 72 HB3 ARG 11 HB1 ARG 11 1.321 0.461 1.486 73 HG2 ARG 11 HG2 ARG 11 4.239 -0.009 0.931 74 HG3 ARG 11 HG1 ARG 11 3.753 0.978 2.311 75 HD2 ARG 11 HD2 ARG 11 2.062 -1.215 2.506 76 HD3 ARG 11 HD1 ARG 11 3.599 -1.929 1.978 77 HE ARG 11 HE ARG 11 4.304 -0.060 3.934 78 HH11 ARG 11 1HH2 ARG 11 2.262 -2.835 3.672 79 HH12 ARG 11 2HH2 ARG 11 2.464 -3.300 5.327 80 HH21 ARG 11 1HH1 ARG 11 4.576 -0.662 6.097 81 HH22 ARG 11 2HH1 ARG 11 3.773 -2.074 6.698 82 H LEU 12 HN LEU 12 -0.428 -0.155 -0.381 83 HA LEU 12 HA LEU 12 -1.093 -2.642 0.820 84 HB2 LEU 12 HB2 LEU 12 -2.598 -0.815 0.639 85 HB3 LEU 12 HB1 LEU 12 -2.368 -0.705 -1.098 86 HG LEU 12 HG LEU 12 -4.558 -1.698 -0.348 87 HD11 LEU 12 1HD1 LEU 12 -4.527 -3.522 -2.017 88 HD12 LEU 12 2HD1 LEU 12 -2.749 -3.460 -2.037 89 HD13 LEU 12 3HD1 LEU 12 -3.694 -2.070 -2.621 90 HD21 LEU 12 3HD2 LEU 12 -2.722 -3.988 0.444 91 HD22 LEU 12 1HD2 LEU 12 -4.500 -4.059 0.410 92 HD23 LEU 12 2HD2 LEU 12 -3.674 -2.980 1.560 93 H ALA 13 HN ALA 13 -1.255 -1.768 -2.647 94 HA ALA 13 HA ALA 13 -1.697 -4.301 -3.760 95 HB1 ALA 13 HB1 ALA 13 -0.581 -3.281 -5.721 96 HB2 ALA 13 HB2 ALA 13 0.109 -2.029 -4.661 97 HB3 ALA 13 HB3 ALA 13 -1.651 -2.110 -4.914 98 H ASN 14 HN ASN 14 1.158 -2.885 -2.381 99 HA ASN 14 HA ASN 14 2.981 -4.988 -3.305 100 HB2 ASN 14 HB2 ASN 14 3.169 -2.496 -1.584 101 HB3 ASN 14 HB1 ASN 14 4.546 -3.541 -1.913 102 HD21 ASN 14 1HD2 ASN 14 4.570 -0.840 -2.798 103 HD22 ASN 14 2HD2 ASN 14 4.473 -0.820 -4.502 104 H PHE 15 HN PHE 15 0.881 -4.149 -0.718 105 HA PHE 15 HA PHE 15 2.243 -5.981 1.167 106 HB2 PHE 15 HB2 PHE 15 1.486 -4.397 2.603 107 HB3 PHE 15 HB1 PHE 15 0.619 -3.612 1.292 108 HD1 PHE 15 HD1 PHE 15 -1.644 -4.971 0.575 109 HD2 PHE 15 HD2 PHE 15 0.242 -5.069 4.424 110 HE1 PHE 15 HE1 PHE 15 -3.787 -5.630 1.592 111 HE2 PHE 15 HE2 PHE 15 -1.908 -5.734 5.449 112 HZ PHE 15 HZ PHE 15 -3.926 -6.025 4.040 113 H LEU 16 HN LEU 16 -0.397 -5.665 -0.921 114 HA LEU 16 HA LEU 16 -1.973 -7.924 0.027 115 HB2 LEU 16 HB2 LEU 16 -2.552 -5.593 -0.940 116 HB3 LEU 16 HB1 LEU 16 -2.181 -6.294 -2.503 117 HG LEU 16 HG LEU 16 -3.802 -8.199 -1.638 118 HD11 LEU 16 1HD1 LEU 16 -5.616 -7.219 -0.260 119 HD12 LEU 16 2HD1 LEU 16 -4.701 -5.696 -0.155 120 HD13 LEU 16 3HD1 LEU 16 -4.061 -7.173 0.605 121 HD21 LEU 16 3HD2 LEU 16 -4.724 -5.468 -2.623 122 HD22 LEU 16 1HD2 LEU 16 -5.641 -6.984 -2.779 123 HD23 LEU 16 2HD2 LEU 16 -4.104 -6.780 -3.653 124 H VAL 17 HN VAL 17 0.626 -7.356 -2.203 125 HA VAL 17 HA VAL 17 0.163 -9.151 -4.278 126 HB VAL 17 HB VAL 17 2.709 -9.470 -4.170 127 HG11 VAL 17 1HG1 VAL 17 3.133 -7.112 -4.777 128 HG12 VAL 17 2HG1 VAL 17 1.563 -6.657 -4.073 129 HG13 VAL 17 3HG1 VAL 17 1.624 -7.709 -5.507 130 HG21 VAL 17 3HG2 VAL 17 2.339 -7.536 -1.848 131 HG22 VAL 17 1HG2 VAL 17 3.896 -7.989 -2.581 132 HG23 VAL 17 2HG2 VAL 17 2.929 -9.211 -1.721 133 H ARG 18 HN ARG 18 1.319 -9.855 -0.993 134 HA ARG 18 HA ARG 18 1.749 -12.684 -1.435 135 HB2 ARG 18 HB2 ARG 18 2.871 -11.533 0.348 136 HB3 ARG 18 HB1 ARG 18 1.349 -10.913 0.990 137 HG2 ARG 18 HG2 ARG 18 0.661 -13.334 1.367 138 HG3 ARG 18 HG1 ARG 18 2.327 -13.779 0.999 139 HD2 ARG 18 HD2 ARG 18 3.086 -12.224 2.832 140 HD3 ARG 18 HD1 ARG 18 1.382 -11.987 3.265 141 HE ARG 18 HE ARG 18 1.388 -14.159 4.192 142 HH11 ARG 18 1HH2 ARG 18 3.967 -13.722 1.937 143 HH12 ARG 18 2HH2 ARG 18 4.669 -15.275 2.242 144 HH21 ARG 18 1HH1 ARG 18 2.297 -16.187 4.600 145 HH22 ARG 18 2HH1 ARG 18 3.728 -16.669 3.748 146 H SER 19 HN SER 19 -1.017 -10.744 -0.339 147 HA SER 19 HA SER 19 -3.287 -11.354 -0.072 148 HB2 SER 19 HB2 SER 19 -3.946 -12.662 -1.819 149 HB3 SER 19 HB1 SER 19 -2.244 -12.663 -2.265 150 HG SER 19 HG SER 19 -2.023 -14.553 -0.952 151 HN1 NH2 20 H2 NH2 20 -3.848 -13.831 2.442 152 HN2 NH2 20 H1 NH2 20 -4.577 -12.702 1.403 Start of MODEL 7 1 H1 LYS 1 HT1 LYS 1 2.308 12.530 4.655 2 H2 LYS 1 HT2 LYS 1 2.291 11.202 3.594 3 H3 LYS 1 HT3 LYS 1 1.253 11.231 4.938 4 HA LYS 1 HA LYS 1 -0.100 12.909 4.012 5 HB2 LYS 1 HB2 LYS 1 2.429 13.295 2.478 6 HB3 LYS 1 HB1 LYS 1 0.929 13.753 1.671 7 HG2 LYS 1 HG2 LYS 1 0.408 15.380 3.279 8 HG3 LYS 1 HG1 LYS 1 1.459 14.651 4.495 9 HD2 LYS 1 HD2 LYS 1 3.390 15.214 2.851 10 HD3 LYS 1 HD1 LYS 1 2.228 16.305 2.095 11 HE2 LYS 1 HE2 LYS 1 2.394 16.491 5.056 12 HE3 LYS 1 HE1 LYS 1 3.817 17.066 4.163 13 HZ1 LYS 1 HZ1 LYS 1 1.011 17.811 3.531 14 HZ2 LYS 1 HZ2 LYS 1 2.412 18.406 2.772 15 HZ3 LYS 1 HZ3 LYS 1 2.092 18.791 4.395 16 H CYS 2 HN CYS 2 1.614 11.595 1.185 17 HA CYS 2 HA CYS 2 -0.783 10.535 -0.008 18 HB2 CYS 2 HB2 CYS 2 1.253 11.265 -1.214 19 HB3 CYS 2 HB1 CYS 2 2.156 9.937 -0.484 20 H ASN 3 HN ASN 3 1.869 9.042 1.841 21 HA ASN 3 HA ASN 3 1.401 6.325 1.560 22 HB2 ASN 3 HB2 ASN 3 2.717 8.080 3.315 23 HB3 ASN 3 HB1 ASN 3 1.727 7.050 4.349 24 HD21 ASN 3 1HD2 ASN 3 4.779 7.118 3.594 25 HD22 ASN 3 2HD2 ASN 3 5.114 5.483 3.242 26 H THR 4 HN THR 4 -0.600 8.642 3.323 27 HA THR 4 HA THR 4 -2.161 6.683 4.756 28 HB THR 4 HB THR 4 -3.488 9.211 4.160 29 HG1 THR 4 HG1 THR 4 -1.818 10.450 4.178 30 HG21 THR 4 3HG2 THR 4 -3.916 7.815 6.148 31 HG22 THR 4 1HG2 THR 4 -3.345 9.434 6.615 32 HG23 THR 4 2HG2 THR 4 -2.230 8.048 6.669 33 H ALA 5 HN ALA 5 -3.186 8.768 1.989 34 HA ALA 5 HA ALA 5 -5.352 6.796 1.452 35 HB1 ALA 5 HB1 ALA 5 -6.309 8.691 0.165 36 HB2 ALA 5 HB2 ALA 5 -4.839 9.635 0.505 37 HB3 ALA 5 HB3 ALA 5 -5.913 9.150 1.838 38 H THR 6 HN THR 6 -3.501 8.918 -0.751 39 HA THR 6 HA THR 6 -3.883 7.296 -3.046 40 HB THR 6 HB THR 6 -1.619 8.728 -3.570 41 HG1 THR 6 HG1 THR 6 -2.058 10.693 -2.292 42 HG21 THR 6 3HG2 THR 6 -3.798 8.915 -4.718 43 HG22 THR 6 1HG2 THR 6 -3.155 10.521 -4.302 44 HG23 THR 6 2HG2 THR 6 -4.453 9.800 -3.320 45 H CYS 7 HN CYS 7 -0.913 7.538 -1.021 46 HA CYS 7 HA CYS 7 0.359 5.387 -2.543 47 HB2 CYS 7 HB2 CYS 7 1.033 6.974 -0.066 48 HB3 CYS 7 HB1 CYS 7 2.106 5.739 -0.712 49 H ALA 8 HN ALA 8 -1.832 5.509 0.089 50 HA ALA 8 HA ALA 8 -1.013 3.293 1.680 51 HB1 ALA 8 HB1 ALA 8 -3.423 3.246 2.298 52 HB2 ALA 8 HB2 ALA 8 -3.788 4.281 0.897 53 HB3 ALA 8 HB3 ALA 8 -2.805 4.914 2.239 54 H THR 9 HN THR 9 -3.222 3.408 -1.127 55 HA THR 9 HA THR 9 -3.642 0.571 -1.309 56 HB THR 9 HB THR 9 -5.129 2.224 -2.311 57 HG1 THR 9 HG1 THR 9 -3.786 0.927 -4.433 58 HG21 THR 9 3HG2 THR 9 -3.424 3.957 -2.766 59 HG22 THR 9 1HG2 THR 9 -4.392 3.611 -4.219 60 HG23 THR 9 2HG2 THR 9 -2.750 2.943 -4.064 61 H GLN 10 HN GLN 10 -1.225 2.756 -2.686 62 HA GLN 10 HA GLN 10 -0.082 1.003 -4.629 63 HB2 GLN 10 HB2 GLN 10 0.390 3.557 -3.412 64 HB3 GLN 10 HB1 GLN 10 1.912 2.666 -3.431 65 HG2 GLN 10 HG2 GLN 10 0.120 3.290 -5.789 66 HG3 GLN 10 HG1 GLN 10 1.772 3.845 -5.520 67 HE21 GLN 10 1HE2 GLN 10 0.342 1.914 -7.592 68 HE22 GLN 10 2HE2 GLN 10 1.426 0.598 -7.663 69 H ARG 11 HN ARG 11 1.141 1.738 -1.333 70 HA ARG 11 HA ARG 11 3.053 -0.420 -1.317 71 HB2 ARG 11 HB2 ARG 11 3.069 0.085 1.138 72 HB3 ARG 11 HB1 ARG 11 3.182 1.546 0.159 73 HG2 ARG 11 HG2 ARG 11 1.495 2.237 1.549 74 HG3 ARG 11 HG1 ARG 11 0.499 1.381 0.373 75 HD2 ARG 11 HD2 ARG 11 -0.254 0.155 2.141 76 HD3 ARG 11 HD1 ARG 11 1.335 -0.635 2.119 77 HE ARG 11 HE ARG 11 1.772 1.754 3.480 78 HH11 ARG 11 1HH2 ARG 11 -0.344 -0.962 3.777 79 HH12 ARG 11 2HH2 ARG 11 -0.464 -0.842 5.499 80 HH21 ARG 11 1HH1 ARG 11 1.621 1.917 5.726 81 HH22 ARG 11 2HH1 ARG 11 0.645 0.785 6.602 82 H LEU 12 HN LEU 12 -0.312 -0.072 -0.457 83 HA LEU 12 HA LEU 12 -0.786 -2.518 0.941 84 HB2 LEU 12 HB2 LEU 12 -2.314 -0.717 0.986 85 HB3 LEU 12 HB1 LEU 12 -2.309 -0.567 -0.762 86 HG LEU 12 HG LEU 12 -4.403 -1.554 0.236 87 HD11 LEU 12 1HD1 LEU 12 -4.608 -3.342 -1.457 88 HD12 LEU 12 2HD1 LEU 12 -2.845 -3.305 -1.697 89 HD13 LEU 12 3HD1 LEU 12 -3.833 -1.890 -2.134 90 HD21 LEU 12 3HD2 LEU 12 -2.518 -3.879 0.749 91 HD22 LEU 12 1HD2 LEU 12 -4.287 -3.923 0.936 92 HD23 LEU 12 2HD2 LEU 12 -3.307 -2.878 1.991 93 H ALA 13 HN ALA 13 -1.419 -1.713 -2.492 94 HA ALA 13 HA ALA 13 -2.034 -4.265 -3.474 95 HB1 ALA 13 HB1 ALA 13 -1.176 -3.307 -5.590 96 HB2 ALA 13 HB2 ALA 13 -0.342 -2.038 -4.661 97 HB3 ALA 13 HB3 ALA 13 -2.121 -2.104 -4.680 98 H ASN 14 HN ASN 14 0.994 -2.852 -2.510 99 HA ASN 14 HA ASN 14 2.654 -5.016 -3.598 100 HB2 ASN 14 HB2 ASN 14 3.008 -2.371 -2.204 101 HB3 ASN 14 HB1 ASN 14 4.350 -3.509 -2.242 102 HD21 ASN 14 1HD2 ASN 14 2.854 -1.015 -4.000 103 HD22 ASN 14 2HD2 ASN 14 3.569 -1.325 -5.518 104 H PHE 15 HN PHE 15 0.923 -4.053 -0.783 105 HA PHE 15 HA PHE 15 2.498 -5.839 0.979 106 HB2 PHE 15 HB2 PHE 15 1.885 -4.217 2.449 107 HB3 PHE 15 HB1 PHE 15 0.870 -3.479 1.220 108 HD1 PHE 15 HD1 PHE 15 -1.446 -4.871 0.798 109 HD2 PHE 15 HD2 PHE 15 0.852 -4.854 4.414 110 HE1 PHE 15 HE1 PHE 15 -3.455 -5.527 2.061 111 HE2 PHE 15 HE2 PHE 15 -1.163 -5.511 5.687 112 HZ PHE 15 HZ PHE 15 -3.319 -5.854 4.518 113 H LEU 16 HN LEU 16 -0.383 -5.573 -0.771 114 HA LEU 16 HA LEU 16 -1.827 -7.822 0.374 115 HB2 LEU 16 HB2 LEU 16 -2.546 -5.549 -0.590 116 HB3 LEU 16 HB1 LEU 16 -2.237 -6.242 -2.171 117 HG LEU 16 HG LEU 16 -3.744 -8.196 -1.104 118 HD11 LEU 16 1HD1 LEU 16 -5.577 -7.127 0.184 119 HD12 LEU 16 2HD1 LEU 16 -4.706 -5.577 0.119 120 HD13 LEU 16 3HD1 LEU 16 -4.018 -6.947 1.023 121 HD21 LEU 16 3HD2 LEU 16 -4.744 -5.610 -2.364 122 HD22 LEU 16 1HD2 LEU 16 -5.620 -7.159 -2.358 123 HD23 LEU 16 2HD2 LEU 16 -4.090 -7.005 -3.254 124 H VAL 17 HN VAL 17 0.652 -7.354 -1.935 125 HA VAL 17 HA VAL 17 0.151 -9.136 -4.019 126 HB VAL 17 HB VAL 17 2.706 -8.699 -2.441 127 HG11 VAL 17 1HG1 VAL 17 3.844 -9.294 -4.557 128 HG12 VAL 17 2HG1 VAL 17 2.265 -9.624 -5.309 129 HG13 VAL 17 3HG1 VAL 17 2.843 -10.643 -3.969 130 HG21 VAL 17 3HG2 VAL 17 1.553 -7.273 -4.870 131 HG22 VAL 17 1HG2 VAL 17 3.134 -6.936 -4.126 132 HG23 VAL 17 2HG2 VAL 17 1.637 -6.609 -3.221 133 H ARG 18 HN ARG 18 1.583 -9.934 -0.828 134 HA ARG 18 HA ARG 18 1.824 -12.751 -1.286 135 HB2 ARG 18 HB2 ARG 18 2.124 -10.806 0.826 136 HB3 ARG 18 HB1 ARG 18 1.319 -12.243 1.458 137 HG2 ARG 18 HG2 ARG 18 3.493 -12.961 1.672 138 HG3 ARG 18 HG1 ARG 18 3.226 -13.449 -0.001 139 HD2 ARG 18 HD2 ARG 18 4.186 -11.290 -0.776 140 HD3 ARG 18 HD1 ARG 18 4.505 -10.849 0.913 141 HE ARG 18 HE ARG 18 5.557 -13.477 0.181 142 HH11 ARG 18 1HH2 ARG 18 6.088 -10.065 0.292 143 HH12 ARG 18 2HH2 ARG 18 7.812 -10.205 0.299 144 HH21 ARG 18 1HH1 ARG 18 7.804 -13.669 0.194 145 HH22 ARG 18 2HH1 ARG 18 8.784 -12.241 0.244 146 H SER 19 HN SER 19 -0.708 -10.938 0.502 147 HA SER 19 HA SER 19 -2.426 -13.193 0.923 148 HB2 SER 19 HB2 SER 19 -2.995 -11.436 2.284 149 HB3 SER 19 HB1 SER 19 -2.495 -10.233 1.099 150 HG SER 19 HG SER 19 -4.833 -10.459 1.535 151 HN1 NH2 20 H1 NH2 20 -3.464 -11.517 -2.706 152 HN2 NH2 20 H2 NH2 20 -2.431 -10.671 -1.658 Start of MODEL 8 1 H1 LYS 1 HT1 LYS 1 2.807 11.538 2.654 2 H2 LYS 1 HT2 LYS 1 3.139 13.087 3.267 3 H3 LYS 1 HT3 LYS 1 2.512 12.908 1.698 4 HA LYS 1 HA LYS 1 1.113 12.442 4.276 5 HB2 LYS 1 HB2 LYS 1 1.284 14.740 3.436 6 HB3 LYS 1 HB1 LYS 1 0.712 14.223 1.850 7 HG2 LYS 1 HG2 LYS 1 -1.454 13.668 2.714 8 HG3 LYS 1 HG1 LYS 1 -0.902 13.839 4.380 9 HD2 LYS 1 HD2 LYS 1 -1.525 15.998 4.320 10 HD3 LYS 1 HD1 LYS 1 -0.292 16.282 3.092 11 HE2 LYS 1 HE2 LYS 1 -3.110 15.304 2.497 12 HE3 LYS 1 HE1 LYS 1 -2.550 16.977 2.294 13 HZ1 LYS 1 HZ1 LYS 1 -0.661 15.962 0.964 14 HZ2 LYS 1 HZ2 LYS 1 -2.190 15.982 0.220 15 HZ3 LYS 1 HZ3 LYS 1 -1.592 14.547 0.904 16 H CYS 2 HN CYS 2 1.089 11.913 0.759 17 HA CYS 2 HA CYS 2 -1.494 10.744 0.511 18 HB2 CYS 2 HB2 CYS 2 -0.585 9.881 -1.582 19 HB3 CYS 2 HB1 CYS 2 0.070 11.495 -1.306 20 H ASN 3 HN ASN 3 1.481 9.477 1.829 21 HA ASN 3 HA ASN 3 1.336 6.726 1.569 22 HB2 ASN 3 HB2 ASN 3 2.063 8.605 3.793 23 HB3 ASN 3 HB1 ASN 3 2.119 6.865 4.085 24 HD21 ASN 3 1HD2 ASN 3 3.142 5.756 1.835 25 HD22 ASN 3 2HD2 ASN 3 4.652 6.433 1.425 26 H THR 4 HN THR 4 -0.762 8.769 3.561 27 HA THR 4 HA THR 4 -1.977 6.604 5.035 28 HB THR 4 HB THR 4 -3.767 8.709 5.003 29 HG1 THR 4 HG1 THR 4 -2.744 10.248 4.014 30 HG21 THR 4 3HG2 THR 4 -2.781 7.616 6.986 31 HG22 THR 4 1HG2 THR 4 -2.645 9.386 7.099 32 HG23 THR 4 2HG2 THR 4 -1.226 8.413 6.647 33 H ALA 5 HN ALA 5 -3.418 8.651 2.435 34 HA ALA 5 HA ALA 5 -5.413 6.487 1.980 35 HB1 ALA 5 HB1 ALA 5 -6.640 8.312 0.827 36 HB2 ALA 5 HB2 ALA 5 -5.247 9.387 1.096 37 HB3 ALA 5 HB3 ALA 5 -6.171 8.762 2.483 38 H THR 6 HN THR 6 -3.938 8.841 -0.272 39 HA THR 6 HA THR 6 -4.345 7.267 -2.595 40 HB THR 6 HB THR 6 -2.325 8.911 -3.295 41 HG1 THR 6 HG1 THR 6 -2.801 10.772 -1.781 42 HG21 THR 6 3HG2 THR 6 -4.664 9.027 -4.084 43 HG22 THR 6 1HG2 THR 6 -4.050 10.642 -3.659 44 HG23 THR 6 2HG2 THR 6 -5.140 9.783 -2.545 45 H CYS 7 HN CYS 7 -1.246 7.734 -0.815 46 HA CYS 7 HA CYS 7 0.111 5.786 -2.512 47 HB2 CYS 7 HB2 CYS 7 0.766 7.321 -0.002 48 HB3 CYS 7 HB1 CYS 7 1.910 6.193 -0.719 49 H ALA 8 HN ALA 8 -2.031 5.452 0.078 50 HA ALA 8 HA ALA 8 -0.839 3.232 1.496 51 HB1 ALA 8 HB1 ALA 8 -3.154 2.998 2.373 52 HB2 ALA 8 HB2 ALA 8 -3.729 4.112 1.110 53 HB3 ALA 8 HB3 ALA 8 -2.626 4.698 2.378 54 H THR 9 HN THR 9 -2.634 3.531 -1.487 55 HA THR 9 HA THR 9 -3.424 0.729 -1.682 56 HB THR 9 HB THR 9 -3.235 3.041 -3.638 57 HG1 THR 9 HG1 THR 9 -4.754 3.195 -1.914 58 HG21 THR 9 3HG2 THR 9 -3.113 0.878 -4.827 59 HG22 THR 9 1HG2 THR 9 -4.675 1.681 -5.116 60 HG23 THR 9 2HG2 THR 9 -4.569 0.328 -3.965 61 H GLN 10 HN GLN 10 -0.738 2.715 -2.772 62 HA GLN 10 HA GLN 10 0.461 0.877 -4.611 63 HB2 GLN 10 HB2 GLN 10 1.376 2.984 -4.787 64 HB3 GLN 10 HB1 GLN 10 1.168 3.321 -3.070 65 HG2 GLN 10 HG2 GLN 10 3.144 2.118 -2.492 66 HG3 GLN 10 HG1 GLN 10 3.255 1.385 -4.093 67 HE21 GLN 10 1HE2 GLN 10 2.788 4.805 -3.019 68 HE22 GLN 10 2HE2 GLN 10 4.094 5.419 -3.930 69 H ARG 11 HN ARG 11 1.380 1.571 -1.202 70 HA ARG 11 HA ARG 11 3.155 -0.658 -0.940 71 HB2 ARG 11 HB2 ARG 11 3.135 1.197 0.636 72 HB3 ARG 11 HB1 ARG 11 1.445 0.894 1.038 73 HG2 ARG 11 HG2 ARG 11 2.187 -0.420 2.715 74 HG3 ARG 11 HG1 ARG 11 2.716 -1.560 1.477 75 HD2 ARG 11 HD2 ARG 11 4.461 0.781 2.257 76 HD3 ARG 11 HD1 ARG 11 4.509 -0.742 3.164 77 HE ARG 11 HE ARG 11 5.429 -0.360 0.405 78 HH11 ARG 11 1HH2 ARG 11 4.267 -2.543 2.822 79 HH12 ARG 11 2HH2 ARG 11 4.998 -3.933 2.095 80 HH21 ARG 11 1HH1 ARG 11 6.376 -2.172 -0.548 81 HH22 ARG 11 2HH1 ARG 11 6.186 -3.725 0.192 82 H LEU 12 HN LEU 12 -0.300 -0.271 -0.799 83 HA LEU 12 HA LEU 12 -0.985 -2.754 0.455 84 HB2 LEU 12 HB2 LEU 12 -2.630 -1.125 0.415 85 HB3 LEU 12 HB1 LEU 12 -2.255 -0.652 -1.231 86 HG LEU 12 HG LEU 12 -4.464 -1.837 -0.885 87 HD11 LEU 12 1HD1 LEU 12 -4.250 -3.228 -2.912 88 HD12 LEU 12 2HD1 LEU 12 -2.478 -3.114 -2.789 89 HD13 LEU 12 3HD1 LEU 12 -3.444 -1.653 -3.106 90 HD21 LEU 12 3HD2 LEU 12 -2.605 -4.215 -0.503 91 HD22 LEU 12 1HD2 LEU 12 -4.372 -4.310 -0.695 92 HD23 LEU 12 2HD2 LEU 12 -3.674 -3.518 0.738 93 H ALA 13 HN ALA 13 -0.900 -1.794 -2.975 94 HA ALA 13 HA ALA 13 -1.415 -4.280 -4.173 95 HB1 ALA 13 HB1 ALA 13 -0.057 -3.310 -6.003 96 HB2 ALA 13 HB2 ALA 13 0.608 -2.118 -4.862 97 HB3 ALA 13 HB3 ALA 13 -1.121 -2.081 -5.280 98 H ASN 14 HN ASN 14 1.365 -3.051 -2.482 99 HA ASN 14 HA ASN 14 3.132 -5.273 -3.241 100 HB2 ASN 14 HB2 ASN 14 3.290 -2.658 -1.769 101 HB3 ASN 14 HB1 ASN 14 4.532 -3.872 -1.464 102 HD21 ASN 14 1HD2 ASN 14 3.193 -1.708 -3.923 103 HD22 ASN 14 2HD2 ASN 14 4.456 -1.919 -5.050 104 H PHE 15 HN PHE 15 0.869 -4.288 -0.840 105 HA PHE 15 HA PHE 15 1.962 -6.197 1.142 106 HB2 PHE 15 HB2 PHE 15 1.090 -4.613 2.528 107 HB3 PHE 15 HB1 PHE 15 0.358 -3.796 1.157 108 HD1 PHE 15 HD1 PHE 15 -0.312 -7.159 2.723 109 HD2 PHE 15 HD2 PHE 15 -1.883 -3.293 1.711 110 HE1 PHE 15 HE1 PHE 15 -2.558 -7.853 3.490 111 HE2 PHE 15 HE2 PHE 15 -4.118 -3.992 2.459 112 HZ PHE 15 HZ PHE 15 -4.465 -6.279 3.362 113 H LEU 16 HN LEU 16 -0.657 -5.592 -0.958 114 HA LEU 16 HA LEU 16 -2.368 -7.798 -0.364 115 HB2 LEU 16 HB2 LEU 16 -2.638 -5.498 -1.519 116 HB3 LEU 16 HB1 LEU 16 -2.027 -6.293 -2.961 117 HG LEU 16 HG LEU 16 -3.862 -8.082 -2.370 118 HD11 LEU 16 1HD1 LEU 16 -5.830 -7.022 -1.295 119 HD12 LEU 16 2HD1 LEU 16 -4.881 -5.538 -1.045 120 HD13 LEU 16 3HD1 LEU 16 -4.430 -7.036 -0.197 121 HD21 LEU 16 3HD2 LEU 16 -4.502 -5.322 -3.493 122 HD22 LEU 16 1HD2 LEU 16 -5.445 -6.802 -3.794 123 HD23 LEU 16 2HD2 LEU 16 -3.781 -6.667 -4.409 124 H VAL 17 HN VAL 17 0.632 -7.530 -2.033 125 HA VAL 17 HA VAL 17 0.461 -9.454 -4.075 126 HB VAL 17 HB VAL 17 2.737 -8.977 -2.126 127 HG11 VAL 17 1HG1 VAL 17 4.161 -9.622 -4.044 128 HG12 VAL 17 2HG1 VAL 17 2.704 -9.922 -5.020 129 HG13 VAL 17 3HG1 VAL 17 3.050 -10.940 -3.601 130 HG21 VAL 17 3HG2 VAL 17 2.003 -7.548 -4.712 131 HG22 VAL 17 1HG2 VAL 17 3.461 -7.243 -3.738 132 HG23 VAL 17 2HG2 VAL 17 1.852 -6.868 -3.075 133 H ARG 18 HN ARG 18 1.794 -10.112 -0.816 134 HA ARG 18 HA ARG 18 1.826 -12.911 -0.920 135 HB2 ARG 18 HB2 ARG 18 2.062 -10.800 0.985 136 HB3 ARG 18 HB1 ARG 18 0.994 -12.019 1.681 137 HG2 ARG 18 HG2 ARG 18 3.576 -12.821 0.351 138 HG3 ARG 18 HG1 ARG 18 3.557 -12.289 2.032 139 HD2 ARG 18 HD2 ARG 18 1.500 -14.042 2.115 140 HD3 ARG 18 HD1 ARG 18 2.478 -14.790 0.836 141 HE ARG 18 HE ARG 18 4.168 -15.220 2.442 142 HH11 ARG 18 1HH2 ARG 18 1.858 -12.912 3.569 143 HH12 ARG 18 2HH2 ARG 18 2.480 -12.887 5.185 144 HH21 ARG 18 1HH1 ARG 18 4.987 -15.193 4.548 145 HH22 ARG 18 2HH1 ARG 18 4.248 -14.175 5.737 146 H SER 19 HN SER 19 -0.812 -10.906 0.463 147 HA SER 19 HA SER 19 -2.800 -12.860 -0.526 148 HB2 SER 19 HB2 SER 19 -2.946 -12.131 2.365 149 HB3 SER 19 HB1 SER 19 -3.422 -13.626 1.565 150 HG SER 19 HG SER 19 -1.284 -14.215 1.440 151 HN1 NH2 20 H2 NH2 20 -5.116 -10.179 -0.533 152 HN2 NH2 20 H1 NH2 20 -4.791 -11.790 -0.958 Start of MODEL 9 1 H1 LYS 1 HT1 LYS 1 1.751 13.216 2.248 2 H2 LYS 1 HT2 LYS 1 1.845 11.910 3.330 3 H3 LYS 1 HT3 LYS 1 1.916 13.506 3.910 4 HA LYS 1 HA LYS 1 -0.275 12.701 4.364 5 HB2 LYS 1 HB2 LYS 1 0.051 14.567 1.999 6 HB3 LYS 1 HB1 LYS 1 -1.491 14.340 2.826 7 HG2 LYS 1 HG2 LYS 1 -0.456 15.038 4.955 8 HG3 LYS 1 HG1 LYS 1 1.087 15.269 4.128 9 HD2 LYS 1 HD2 LYS 1 0.394 17.189 3.071 10 HD3 LYS 1 HD1 LYS 1 -1.285 16.656 2.974 11 HE2 LYS 1 HE2 LYS 1 -1.459 18.309 4.618 12 HE3 LYS 1 HE1 LYS 1 -1.140 16.888 5.634 13 HZ1 LYS 1 HZ1 LYS 1 1.080 17.420 5.846 14 HZ2 LYS 1 HZ2 LYS 1 0.366 18.961 5.877 15 HZ3 LYS 1 HZ3 LYS 1 1.101 18.390 4.456 16 H CYS 2 HN CYS 2 0.800 12.113 1.049 17 HA CYS 2 HA CYS 2 -1.633 10.826 0.138 18 HB2 CYS 2 HB2 CYS 2 0.136 11.895 -1.275 19 HB3 CYS 2 HB1 CYS 2 1.241 10.597 -0.821 20 H ASN 3 HN ASN 3 1.527 9.582 1.260 21 HA ASN 3 HA ASN 3 1.250 6.847 0.945 22 HB2 ASN 3 HB2 ASN 3 3.219 7.912 1.868 23 HB3 ASN 3 HB1 ASN 3 2.316 8.445 3.287 24 HD21 ASN 3 1HD2 ASN 3 4.285 7.075 4.244 25 HD22 ASN 3 2HD2 ASN 3 3.943 5.428 4.533 26 H THR 4 HN THR 4 -0.493 8.866 3.244 27 HA THR 4 HA THR 4 -1.381 6.742 4.970 28 HB THR 4 HB THR 4 -3.097 9.119 4.624 29 HG1 THR 4 HG1 THR 4 -1.512 10.557 5.189 30 HG21 THR 4 3HG2 THR 4 -3.167 7.651 6.609 31 HG22 THR 4 1HG2 THR 4 -2.672 9.303 7.050 32 HG23 THR 4 2HG2 THR 4 -1.454 8.011 6.929 33 H ALA 5 HN ALA 5 -3.297 8.576 2.518 34 HA ALA 5 HA ALA 5 -5.231 6.312 2.507 35 HB1 ALA 5 HB1 ALA 5 -6.705 8.004 1.447 36 HB2 ALA 5 HB2 ALA 5 -5.344 9.150 1.432 37 HB3 ALA 5 HB3 ALA 5 -6.015 8.585 2.980 38 H THR 6 HN THR 6 -4.222 8.554 -0.086 39 HA THR 6 HA THR 6 -4.837 6.638 -2.144 40 HB THR 6 HB THR 6 -5.060 8.832 -2.824 41 HG1 THR 6 HG1 THR 6 -3.858 8.751 -4.528 42 HG21 THR 6 3HG2 THR 6 -3.946 9.847 -0.866 43 HG22 THR 6 1HG2 THR 6 -3.425 10.626 -2.379 44 HG23 THR 6 2HG2 THR 6 -2.360 9.451 -1.570 45 H CYS 7 HN CYS 7 -1.576 7.821 -1.084 46 HA CYS 7 HA CYS 7 -0.229 6.011 -2.907 47 HB2 CYS 7 HB2 CYS 7 0.584 7.666 -0.525 48 HB3 CYS 7 HB1 CYS 7 1.746 6.665 -1.380 49 H ALA 8 HN ALA 8 -1.724 5.552 0.153 50 HA ALA 8 HA ALA 8 -0.081 3.482 1.262 51 HB1 ALA 8 HB1 ALA 8 -2.149 2.986 2.554 52 HB2 ALA 8 HB2 ALA 8 -3.080 3.998 1.424 53 HB3 ALA 8 HB3 ALA 8 -1.842 4.737 2.467 54 H THR 9 HN THR 9 -2.380 3.510 -1.363 55 HA THR 9 HA THR 9 -3.012 0.697 -1.424 56 HB THR 9 HB THR 9 -2.959 2.838 -3.574 57 HG1 THR 9 HG1 THR 9 -5.297 1.964 -2.376 58 HG21 THR 9 3HG2 THR 9 -3.065 0.556 -4.513 59 HG22 THR 9 1HG2 THR 9 -4.613 1.408 -4.727 60 HG23 THR 9 2HG2 THR 9 -4.440 0.186 -3.445 61 H GLN 10 HN GLN 10 -0.419 2.643 -2.831 62 HA GLN 10 HA GLN 10 0.636 0.700 -4.650 63 HB2 GLN 10 HB2 GLN 10 1.247 3.296 -3.608 64 HB3 GLN 10 HB1 GLN 10 2.709 2.315 -3.510 65 HG2 GLN 10 HG2 GLN 10 1.058 2.291 -6.023 66 HG3 GLN 10 HG1 GLN 10 2.192 3.609 -5.729 67 HE21 GLN 10 1HE2 GLN 10 4.448 3.166 -5.935 68 HE22 GLN 10 2HE2 GLN 10 5.056 1.641 -6.400 69 H ARG 11 HN ARG 11 1.849 1.569 -1.381 70 HA ARG 11 HA ARG 11 3.634 -0.664 -1.158 71 HB2 ARG 11 HB2 ARG 11 3.111 1.595 0.250 72 HB3 ARG 11 HB1 ARG 11 2.259 0.424 1.257 73 HG2 ARG 11 HG2 ARG 11 4.186 -0.568 1.956 74 HG3 ARG 11 HG1 ARG 11 4.946 -0.429 0.371 75 HD2 ARG 11 HD2 ARG 11 5.048 2.132 0.910 76 HD3 ARG 11 HD1 ARG 11 4.839 1.606 2.591 77 HE ARG 11 HE ARG 11 6.860 0.072 1.134 78 HH11 ARG 11 1HH2 ARG 11 6.142 2.873 3.026 79 HH12 ARG 11 2HH2 ARG 11 7.764 3.056 3.604 80 HH21 ARG 11 1HH1 ARG 11 8.977 0.302 1.882 81 HH22 ARG 11 2HH1 ARG 11 9.367 1.602 2.958 82 H LEU 12 HN LEU 12 0.222 -0.216 -0.694 83 HA LEU 12 HA LEU 12 -0.333 -2.623 0.788 84 HB2 LEU 12 HB2 LEU 12 -1.916 -0.950 0.938 85 HB3 LEU 12 HB1 LEU 12 -1.756 -0.515 -0.756 86 HG LEU 12 HG LEU 12 -3.941 -1.596 -0.089 87 HD11 LEU 12 1HD1 LEU 12 -4.065 -3.037 -2.091 88 HD12 LEU 12 2HD1 LEU 12 -2.290 -3.002 -2.212 89 HD13 LEU 12 3HD1 LEU 12 -3.227 -1.505 -2.435 90 HD21 LEU 12 3HD2 LEU 12 -2.153 -4.044 0.101 91 HD22 LEU 12 1HD2 LEU 12 -3.931 -4.062 0.147 92 HD23 LEU 12 2HD2 LEU 12 -3.015 -3.273 1.453 93 H ALA 13 HN ALA 13 -0.632 -1.771 -2.658 94 HA ALA 13 HA ALA 13 -1.498 -4.258 -3.670 95 HB1 ALA 13 HB1 ALA 13 -0.386 -3.431 -5.719 96 HB2 ALA 13 HB2 ALA 13 0.513 -2.248 -4.740 97 HB3 ALA 13 HB3 ALA 13 -1.255 -2.116 -4.893 98 H ASN 14 HN ASN 14 1.538 -3.170 -2.412 99 HA ASN 14 HA ASN 14 3.079 -5.476 -3.376 100 HB2 ASN 14 HB2 ASN 14 3.702 -3.102 -1.577 101 HB3 ASN 14 HB1 ASN 14 4.894 -4.241 -2.197 102 HD21 ASN 14 1HD2 ASN 14 4.518 -1.255 -2.745 103 HD22 ASN 14 2HD2 ASN 14 4.437 -1.146 -4.446 104 H PHE 15 HN PHE 15 1.185 -4.364 -0.713 105 HA PHE 15 HA PHE 15 2.381 -6.368 1.112 106 HB2 PHE 15 HB2 PHE 15 1.826 -4.729 2.595 107 HB3 PHE 15 HB1 PHE 15 0.979 -3.851 1.331 108 HD1 PHE 15 HD2 PHE 15 0.268 -7.169 2.981 109 HD2 PHE 15 HD1 PHE 15 -1.106 -3.182 2.179 110 HE1 PHE 15 HE2 PHE 15 -1.905 -7.689 4.038 111 HE2 PHE 15 HE1 PHE 15 -3.268 -3.703 3.231 112 HZ PHE 15 HZ PHE 15 -3.674 -5.962 4.176 113 H LEU 16 HN LEU 16 -0.400 -5.589 -0.691 114 HA LEU 16 HA LEU 16 -2.182 -7.677 0.158 115 HB2 LEU 16 HB2 LEU 16 -2.443 -5.329 -0.905 116 HB3 LEU 16 HB1 LEU 16 -2.124 -6.133 -2.432 117 HG LEU 16 HG LEU 16 -3.979 -7.787 -1.608 118 HD11 LEU 16 1HD1 LEU 16 -5.669 -6.634 -0.207 119 HD12 LEU 16 2HD1 LEU 16 -4.581 -5.232 -0.065 120 HD13 LEU 16 3HD1 LEU 16 -4.121 -6.792 0.658 121 HD21 LEU 16 3HD2 LEU 16 -4.566 -4.945 -2.536 122 HD22 LEU 16 1HD2 LEU 16 -5.658 -6.337 -2.725 123 HD23 LEU 16 2HD2 LEU 16 -4.104 -6.302 -3.591 124 H VAL 17 HN VAL 17 0.561 -7.580 -1.906 125 HA VAL 17 HA VAL 17 0.004 -9.333 -4.002 126 HB VAL 17 HB VAL 17 2.461 -9.228 -2.223 127 HG11 VAL 17 1HG1 VAL 17 3.659 -9.981 -4.252 128 HG12 VAL 17 2HG1 VAL 17 2.110 -10.086 -5.122 129 HG13 VAL 17 3HG1 VAL 17 2.437 -11.172 -3.750 130 HG21 VAL 17 3HG2 VAL 17 1.721 -7.655 -4.722 131 HG22 VAL 17 1HG2 VAL 17 3.269 -7.549 -3.851 132 HG23 VAL 17 2HG2 VAL 17 1.767 -7.006 -3.066 133 H ARG 18 HN ARG 18 1.302 -10.321 -0.804 134 HA ARG 18 HA ARG 18 0.987 -13.134 -1.208 135 HB2 ARG 18 HB2 ARG 18 1.218 -13.157 1.288 136 HB3 ARG 18 HB1 ARG 18 2.416 -12.128 0.503 137 HG2 ARG 18 HG2 ARG 18 1.469 -10.185 1.289 138 HG3 ARG 18 HG1 ARG 18 -0.164 -10.853 1.278 139 HD2 ARG 18 HD2 ARG 18 0.017 -11.644 3.418 140 HD3 ARG 18 HD1 ARG 18 1.703 -12.144 3.187 141 HE ARG 18 HE ARG 18 1.754 -9.352 3.073 142 HH11 ARG 18 1HH2 ARG 18 0.739 -11.797 5.294 143 HH12 ARG 18 2HH2 ARG 18 1.078 -10.843 6.697 144 HH21 ARG 18 1HH1 ARG 18 2.199 -8.101 4.899 145 HH22 ARG 18 2HH1 ARG 18 1.905 -8.756 6.476 146 H SER 19 HN SER 19 -1.297 -10.639 -0.340 147 HA SER 19 HA SER 19 -3.291 -12.523 0.720 148 HB2 SER 19 HB2 SER 19 -2.879 -9.605 0.420 149 HB3 SER 19 HB1 SER 19 -4.557 -10.133 0.367 150 HG SER 19 HG SER 19 -4.367 -10.193 2.458 151 HN1 NH2 20 H2 NH2 20 -5.671 -11.836 -2.136 152 HN2 NH2 20 H1 NH2 20 -5.641 -11.393 -0.498 Start of MODEL 10 1 H1 LYS 1 HT1 LYS 1 -0.305 13.449 3.989 2 H2 LYS 1 HT2 LYS 1 0.386 13.247 2.452 3 H3 LYS 1 HT3 LYS 1 1.356 13.708 3.768 4 HA LYS 1 HA LYS 1 1.865 11.511 3.828 5 HB2 LYS 1 HB2 LYS 1 -0.149 12.405 5.568 6 HB3 LYS 1 HB1 LYS 1 -0.686 10.808 5.043 7 HG2 LYS 1 HG2 LYS 1 0.841 9.828 6.371 8 HG3 LYS 1 HG1 LYS 1 2.137 10.716 5.569 9 HD2 LYS 1 HD2 LYS 1 1.525 12.705 7.032 10 HD3 LYS 1 HD1 LYS 1 0.492 11.606 7.948 11 HE2 LYS 1 HE2 LYS 1 2.648 10.108 8.086 12 HE3 LYS 1 HE1 LYS 1 3.493 11.629 7.728 13 HZ1 LYS 1 HZ1 LYS 1 1.913 12.599 9.491 14 HZ2 LYS 1 HZ2 LYS 1 3.260 11.708 10.020 15 HZ3 LYS 1 HZ3 LYS 1 1.718 10.993 9.999 16 H CYS 2 HN CYS 2 1.286 11.565 1.279 17 HA CYS 2 HA CYS 2 -1.010 10.443 0.162 18 HB2 CYS 2 HB2 CYS 2 1.087 11.303 -0.965 19 HB3 CYS 2 HB1 CYS 2 1.852 9.761 -0.579 20 H ASN 3 HN ASN 3 1.813 8.657 1.460 21 HA ASN 3 HA ASN 3 1.106 6.027 0.938 22 HB2 ASN 3 HB2 ASN 3 3.038 7.209 2.307 23 HB3 ASN 3 HB1 ASN 3 2.018 6.810 3.689 24 HD21 ASN 3 1HD2 ASN 3 4.689 5.632 2.733 25 HD22 ASN 3 2HD2 ASN 3 4.395 3.953 2.649 26 H THR 4 HN THR 4 -0.376 8.214 3.262 27 HA THR 4 HA THR 4 -1.852 6.209 4.726 28 HB THR 4 HB THR 4 -2.400 9.161 4.299 29 HG1 THR 4 HG1 THR 4 -0.707 7.761 6.081 30 HG21 THR 4 3HG2 THR 4 -4.249 7.921 5.370 31 HG22 THR 4 1HG2 THR 4 -3.453 9.013 6.529 32 HG23 THR 4 2HG2 THR 4 -3.108 7.267 6.569 33 H ALA 5 HN ALA 5 -3.031 8.637 2.343 34 HA ALA 5 HA ALA 5 -5.450 6.954 1.950 35 HB1 ALA 5 HB1 ALA 5 -6.332 9.045 0.939 36 HB2 ALA 5 HB2 ALA 5 -4.731 9.794 1.147 37 HB3 ALA 5 HB3 ALA 5 -5.682 9.316 2.573 38 H THR 6 HN THR 6 -3.611 9.035 -0.322 39 HA THR 6 HA THR 6 -4.463 7.514 -2.612 40 HB THR 6 HB THR 6 -2.151 9.064 -3.195 41 HG1 THR 6 HG1 THR 6 -2.674 10.966 -2.119 42 HG21 THR 6 3HG2 THR 6 -4.171 8.837 -4.592 43 HG22 THR 6 1HG2 THR 6 -3.819 10.548 -4.252 44 HG23 THR 6 2HG2 THR 6 -5.115 9.713 -3.363 45 H CYS 7 HN CYS 7 -1.183 7.741 -1.113 46 HA CYS 7 HA CYS 7 -0.199 5.649 -2.921 47 HB2 CYS 7 HB2 CYS 7 0.975 7.134 -0.561 48 HB3 CYS 7 HB1 CYS 7 1.886 5.991 -1.536 49 H ALA 8 HN ALA 8 -1.965 5.598 -0.040 50 HA ALA 8 HA ALA 8 -0.799 3.489 1.457 51 HB1 ALA 8 HB1 ALA 8 -3.123 3.206 2.300 52 HB2 ALA 8 HB2 ALA 8 -3.720 4.181 0.936 53 HB3 ALA 8 HB3 ALA 8 -2.683 4.926 2.176 54 H THR 9 HN THR 9 -2.898 3.412 -1.405 55 HA THR 9 HA THR 9 -3.308 0.548 -1.432 56 HB THR 9 HB THR 9 -3.938 1.130 -3.852 57 HG1 THR 9 HG1 THR 9 -3.823 3.797 -3.087 58 HG21 THR 9 3HG2 THR 9 -5.580 1.098 -2.005 59 HG22 THR 9 1HG2 THR 9 -5.934 2.410 -3.154 60 HG23 THR 9 2HG2 THR 9 -5.149 2.776 -1.600 61 H GLN 10 HN GLN 10 -0.876 2.715 -2.777 62 HA GLN 10 HA GLN 10 0.394 0.929 -4.603 63 HB2 GLN 10 HB2 GLN 10 0.743 3.527 -3.496 64 HB3 GLN 10 HB1 GLN 10 2.271 2.672 -3.278 65 HG2 GLN 10 HG2 GLN 10 0.924 2.390 -5.922 66 HG3 GLN 10 HG1 GLN 10 1.669 3.948 -5.561 67 HE21 GLN 10 1HE2 GLN 10 2.411 0.429 -5.622 68 HE22 GLN 10 2HE2 GLN 10 4.075 0.635 -5.937 69 H ARG 11 HN ARG 11 1.424 1.746 -1.256 70 HA ARG 11 HA ARG 11 3.348 -0.393 -1.089 71 HB2 ARG 11 HB2 ARG 11 3.414 1.544 0.385 72 HB3 ARG 11 HB1 ARG 11 1.789 1.197 0.980 73 HG2 ARG 11 HG2 ARG 11 3.507 0.430 2.585 74 HG3 ARG 11 HG1 ARG 11 2.586 -0.928 1.940 75 HD2 ARG 11 HD2 ARG 11 4.365 -1.542 0.440 76 HD3 ARG 11 HD1 ARG 11 5.244 -0.036 0.776 77 HE ARG 11 HE ARG 11 4.681 -1.562 3.192 78 HH11 ARG 11 1HH2 ARG 11 6.779 -1.152 0.478 79 HH12 ARG 11 2HH2 ARG 11 8.159 -1.824 1.281 80 HH21 ARG 11 1HH1 ARG 11 6.473 -2.438 4.247 81 HH22 ARG 11 2HH1 ARG 11 7.987 -2.550 3.412 82 H LEU 12 HN LEU 12 -0.084 -0.119 -0.610 83 HA LEU 12 HA LEU 12 -0.488 -2.591 0.820 84 HB2 LEU 12 HB2 LEU 12 -2.166 -1.040 1.064 85 HB3 LEU 12 HB1 LEU 12 -2.032 -0.495 -0.598 86 HG LEU 12 HG LEU 12 -4.165 -1.705 -0.005 87 HD11 LEU 12 1HD1 LEU 12 -4.231 -3.035 -2.083 88 HD12 LEU 12 2HD1 LEU 12 -2.459 -2.915 -2.202 89 HD13 LEU 12 3HD1 LEU 12 -3.461 -1.450 -2.337 90 HD21 LEU 12 3HD2 LEU 12 -2.276 -4.086 0.053 91 HD22 LEU 12 1HD2 LEU 12 -4.052 -4.180 0.093 92 HD23 LEU 12 2HD2 LEU 12 -3.170 -3.429 1.444 93 H ALA 13 HN ALA 13 -0.881 -1.657 -2.597 94 HA ALA 13 HA ALA 13 -1.633 -4.164 -3.658 95 HB1 ALA 13 HB1 ALA 13 -0.607 -3.230 -5.706 96 HB2 ALA 13 HB2 ALA 13 0.243 -2.021 -4.714 97 HB3 ALA 13 HB3 ALA 13 -1.532 -1.985 -4.833 98 H ASN 14 HN ASN 14 1.367 -2.956 -2.417 99 HA ASN 14 HA ASN 14 2.998 -5.161 -3.468 100 HB2 ASN 14 HB2 ASN 14 3.416 -2.656 -1.817 101 HB3 ASN 14 HB1 ASN 14 4.702 -3.850 -2.003 102 HD21 ASN 14 1HD2 ASN 14 3.394 -1.065 -3.408 103 HD22 ASN 14 2HD2 ASN 14 4.071 -1.227 -4.964 104 H PHE 15 HN PHE 15 1.083 -4.224 -0.759 105 HA PHE 15 HA PHE 15 2.393 -6.221 0.996 106 HB2 PHE 15 HB2 PHE 15 1.765 -4.657 2.531 107 HB3 PHE 15 HB1 PHE 15 0.865 -3.786 1.297 108 HD1 PHE 15 HD2 PHE 15 0.346 -7.179 2.859 109 HD2 PHE 15 HD1 PHE 15 -1.257 -3.259 2.158 110 HE1 PHE 15 HE2 PHE 15 -1.789 -7.851 3.907 111 HE2 PHE 15 HE1 PHE 15 -3.383 -3.928 3.200 112 HZ PHE 15 HZ PHE 15 -3.656 -6.231 4.090 113 H LEU 16 HN LEU 16 -0.424 -5.527 -0.790 114 HA LEU 16 HA LEU 16 -2.095 -7.734 -0.010 115 HB2 LEU 16 HB2 LEU 16 -2.493 -5.363 -0.972 116 HB3 LEU 16 HB1 LEU 16 -2.137 -6.082 -2.533 117 HG LEU 16 HG LEU 16 -3.887 -7.882 -1.736 118 HD11 LEU 16 1HD1 LEU 16 -5.648 -6.836 -0.338 119 HD12 LEU 16 2HD1 LEU 16 -4.642 -5.377 -0.180 120 HD13 LEU 16 3HD1 LEU 16 -4.099 -6.915 0.534 121 HD21 LEU 16 3HD2 LEU 16 -4.635 -5.075 -2.653 122 HD22 LEU 16 1HD2 LEU 16 -5.642 -6.528 -2.856 123 HD23 LEU 16 2HD2 LEU 16 -4.089 -6.396 -3.713 124 H VAL 17 HN VAL 17 0.630 -7.424 -2.078 125 HA VAL 17 HA VAL 17 0.142 -9.118 -4.241 126 HB VAL 17 HB VAL 17 2.602 -8.975 -2.470 127 HG11 VAL 17 1HG1 VAL 17 3.825 -9.577 -4.533 128 HG12 VAL 17 2HG1 VAL 17 2.278 -9.715 -5.403 129 HG13 VAL 17 3HG1 VAL 17 2.662 -10.847 -4.084 130 HG21 VAL 17 3HG2 VAL 17 1.778 -7.324 -4.889 131 HG22 VAL 17 1HG2 VAL 17 3.326 -7.189 -4.021 132 HG23 VAL 17 2HG2 VAL 17 1.807 -6.750 -3.205 133 H ARG 18 HN ARG 18 1.340 -10.103 -1.011 134 HA ARG 18 HA ARG 18 0.958 -12.947 -1.615 135 HB2 ARG 18 HB2 ARG 18 2.758 -11.688 -0.196 136 HB3 ARG 18 HB1 ARG 18 1.532 -11.710 1.071 137 HG2 ARG 18 HG2 ARG 18 1.422 -14.295 0.244 138 HG3 ARG 18 HG1 ARG 18 3.126 -13.937 -0.049 139 HD2 ARG 18 HD2 ARG 18 3.235 -12.998 2.310 140 HD3 ARG 18 HD1 ARG 18 1.616 -13.676 2.564 141 HE ARG 18 HE ARG 18 2.561 -15.853 2.516 142 HH11 ARG 18 1HH2 ARG 18 4.747 -13.451 1.330 143 HH12 ARG 18 2HH2 ARG 18 6.098 -14.530 1.267 144 HH21 ARG 18 1HH1 ARG 18 4.318 -17.264 2.435 145 HH22 ARG 18 2HH1 ARG 18 5.859 -16.683 1.894 146 H SER 19 HN SER 19 -0.514 -10.508 0.543 147 HA SER 19 HA SER 19 -2.462 -12.303 1.700 148 HB2 SER 19 HB2 SER 19 -2.958 -9.372 1.471 149 HB3 SER 19 HB1 SER 19 -3.043 -10.413 2.888 150 HG SER 19 HG SER 19 -0.675 -10.546 2.649 151 HN1 NH2 20 H1 NH2 20 -4.896 -12.452 -0.865 152 HN2 NH2 20 H2 NH2 20 -3.989 -13.283 0.305 Start of MODEL 11 1 H1 LYS 1 HT1 LYS 1 2.351 13.233 2.197 2 H2 LYS 1 HT2 LYS 1 1.353 14.557 2.563 3 H3 LYS 1 HT3 LYS 1 0.974 13.541 1.256 4 HA LYS 1 HA LYS 1 1.179 12.281 3.889 5 HB2 LYS 1 HB2 LYS 1 -0.490 14.587 3.207 6 HB3 LYS 1 HB1 LYS 1 -1.446 13.198 3.721 7 HG2 LYS 1 HG2 LYS 1 -0.964 13.851 5.835 8 HG3 LYS 1 HG1 LYS 1 0.647 13.201 5.531 9 HD2 LYS 1 HD2 LYS 1 0.270 15.896 4.440 10 HD3 LYS 1 HD1 LYS 1 0.087 15.826 6.193 11 HE2 LYS 1 HE2 LYS 1 2.411 14.409 4.902 12 HE3 LYS 1 HE1 LYS 1 2.495 16.159 5.188 13 HZ1 LYS 1 HZ1 LYS 1 1.738 14.135 7.231 14 HZ2 LYS 1 HZ2 LYS 1 1.897 15.809 7.483 15 HZ3 LYS 1 HZ3 LYS 1 3.264 14.868 7.117 16 H CYS 2 HN CYS 2 1.221 11.686 0.882 17 HA CYS 2 HA CYS 2 -1.281 10.438 0.174 18 HB2 CYS 2 HB2 CYS 2 0.013 9.581 -1.675 19 HB3 CYS 2 HB1 CYS 2 0.629 11.193 -1.324 20 H ASN 3 HN ASN 3 1.524 9.392 2.014 21 HA ASN 3 HA ASN 3 1.449 6.619 1.948 22 HB2 ASN 3 HB2 ASN 3 2.402 8.692 3.618 23 HB3 ASN 3 HB1 ASN 3 1.568 7.555 4.677 24 HD21 ASN 3 1HD2 ASN 3 2.108 5.090 3.879 25 HD22 ASN 3 2HD2 ASN 3 3.775 4.799 3.664 26 H THR 4 HN THR 4 -0.838 8.779 3.585 27 HA THR 4 HA THR 4 -2.256 6.701 4.999 28 HB THR 4 HB THR 4 -2.775 9.566 4.214 29 HG1 THR 4 HG1 THR 4 -1.275 8.822 5.925 30 HG21 THR 4 3HG2 THR 4 -4.960 8.414 4.275 31 HG22 THR 4 1HG2 THR 4 -4.776 9.516 5.660 32 HG23 THR 4 2HG2 THR 4 -4.564 7.763 5.883 33 H ALA 5 HN ALA 5 -3.335 8.656 2.160 34 HA ALA 5 HA ALA 5 -5.327 6.520 1.584 35 HB1 ALA 5 HB1 ALA 5 -6.368 8.311 0.215 36 HB2 ALA 5 HB2 ALA 5 -4.987 9.368 0.591 37 HB3 ALA 5 HB3 ALA 5 -6.077 8.831 1.892 38 H THR 6 HN THR 6 -3.528 8.719 -0.593 39 HA THR 6 HA THR 6 -3.728 7.023 -2.861 40 HB THR 6 HB THR 6 -1.736 9.195 -2.169 41 HG1 THR 6 HG1 THR 6 -3.268 10.502 -3.212 42 HG21 THR 6 3HG2 THR 6 -1.045 7.856 -4.130 43 HG22 THR 6 1HG2 THR 6 -1.559 9.488 -4.618 44 HG23 THR 6 2HG2 THR 6 -2.651 8.104 -4.857 45 H CYS 7 HN CYS 7 -0.810 7.533 -0.791 46 HA CYS 7 HA CYS 7 0.671 5.491 -2.250 47 HB2 CYS 7 HB2 CYS 7 1.072 7.073 0.279 48 HB3 CYS 7 HB1 CYS 7 2.248 5.876 -0.247 49 H ALA 8 HN ALA 8 -1.638 5.398 0.293 50 HA ALA 8 HA ALA 8 -0.718 3.131 1.782 51 HB1 ALA 8 HB1 ALA 8 -3.108 3.019 2.460 52 HB2 ALA 8 HB2 ALA 8 -3.521 4.127 1.130 53 HB3 ALA 8 HB3 ALA 8 -2.505 4.693 2.477 54 H THR 9 HN THR 9 -3.114 3.300 -0.886 55 HA THR 9 HA THR 9 -3.471 0.490 -1.205 56 HB THR 9 HB THR 9 -4.882 2.332 -2.133 57 HG1 THR 9 HG1 THR 9 -5.348 1.231 -3.973 58 HG21 THR 9 3HG2 THR 9 -3.038 3.818 -2.837 59 HG22 THR 9 1HG2 THR 9 -4.136 3.472 -4.194 60 HG23 THR 9 2HG2 THR 9 -2.569 2.637 -4.083 61 H GLN 10 HN GLN 10 -1.047 2.710 -2.506 62 HA GLN 10 HA GLN 10 0.107 0.978 -4.476 63 HB2 GLN 10 HB2 GLN 10 0.556 3.533 -3.255 64 HB3 GLN 10 HB1 GLN 10 2.084 2.651 -3.259 65 HG2 GLN 10 HG2 GLN 10 0.305 2.935 -5.695 66 HG3 GLN 10 HG1 GLN 10 1.674 3.996 -5.353 67 HE21 GLN 10 1HE2 GLN 10 2.647 3.104 -7.405 68 HE22 GLN 10 2HE2 GLN 10 3.430 1.589 -7.355 69 H ARG 11 HN ARG 11 1.309 1.700 -1.164 70 HA ARG 11 HA ARG 11 3.228 -0.442 -1.135 71 HB2 ARG 11 HB2 ARG 11 2.788 1.695 0.389 72 HB3 ARG 11 HB1 ARG 11 1.826 0.554 1.331 73 HG2 ARG 11 HG2 ARG 11 4.005 -0.959 1.033 74 HG3 ARG 11 HG1 ARG 11 4.777 0.620 0.869 75 HD2 ARG 11 HD2 ARG 11 2.927 0.743 3.066 76 HD3 ARG 11 HD1 ARG 11 3.985 -0.665 3.282 77 HE ARG 11 HE ARG 11 5.504 1.615 2.375 78 HH11 ARG 11 1HH2 ARG 11 3.920 0.209 5.105 79 HH12 ARG 11 2HH2 ARG 11 4.945 0.987 6.262 80 HH21 ARG 11 1HH1 ARG 11 6.845 2.635 3.878 81 HH22 ARG 11 2HH1 ARG 11 6.599 2.360 5.570 82 H LEU 12 HN LEU 12 -0.184 -0.189 -0.521 83 HA LEU 12 HA LEU 12 -0.555 -2.707 0.830 84 HB2 LEU 12 HB2 LEU 12 -2.219 -1.145 1.152 85 HB3 LEU 12 HB1 LEU 12 -2.138 -0.579 -0.507 86 HG LEU 12 HG LEU 12 -4.247 -1.812 0.145 87 HD11 LEU 12 1HD1 LEU 12 -4.377 -3.094 -1.962 88 HD12 LEU 12 2HD1 LEU 12 -2.611 -2.963 -2.137 89 HD13 LEU 12 3HD1 LEU 12 -3.623 -1.501 -2.208 90 HD21 LEU 12 3HD2 LEU 12 -2.342 -4.178 0.078 91 HD22 LEU 12 1HD2 LEU 12 -4.115 -4.285 0.183 92 HD23 LEU 12 2HD2 LEU 12 -3.187 -3.560 1.517 93 H ALA 13 HN ALA 13 -1.057 -1.670 -2.547 94 HA ALA 13 HA ALA 13 -1.810 -4.145 -3.670 95 HB1 ALA 13 HB1 ALA 13 -0.836 -3.141 -5.710 96 HB2 ALA 13 HB2 ALA 13 0.031 -1.959 -4.701 97 HB3 ALA 13 HB3 ALA 13 -1.747 -1.929 -4.778 98 H ASN 14 HN ASN 14 1.210 -2.956 -2.457 99 HA ASN 14 HA ASN 14 2.829 -5.115 -3.619 100 HB2 ASN 14 HB2 ASN 14 3.288 -2.693 -1.852 101 HB3 ASN 14 HB1 ASN 14 4.570 -3.852 -2.192 102 HD21 ASN 14 1HD2 ASN 14 4.709 -1.111 -3.071 103 HD22 ASN 14 2HD2 ASN 14 4.646 -1.103 -4.776 104 H PHE 15 HN PHE 15 0.978 -4.276 -0.833 105 HA PHE 15 HA PHE 15 2.339 -6.324 0.819 106 HB2 PHE 15 HB2 PHE 15 1.760 -4.813 2.425 107 HB3 PHE 15 HB1 PHE 15 0.822 -3.902 1.250 108 HD1 PHE 15 HD2 PHE 15 0.352 -7.347 2.711 109 HD2 PHE 15 HD1 PHE 15 -1.271 -3.406 2.189 110 HE1 PHE 15 HE2 PHE 15 -1.753 -8.055 3.798 111 HE2 PHE 15 HE1 PHE 15 -3.366 -4.113 3.269 112 HZ PHE 15 HZ PHE 15 -3.613 -6.445 4.088 113 H LEU 16 HN LEU 16 -0.543 -5.571 -0.838 114 HA LEU 16 HA LEU 16 -2.187 -7.794 -0.068 115 HB2 LEU 16 HB2 LEU 16 -2.605 -5.408 -0.995 116 HB3 LEU 16 HB1 LEU 16 -2.298 -6.115 -2.572 117 HG LEU 16 HG LEU 16 -4.031 -7.914 -1.762 118 HD11 LEU 16 1HD1 LEU 16 -5.736 -6.914 -0.265 119 HD12 LEU 16 2HD1 LEU 16 -4.723 -5.460 -0.098 120 HD13 LEU 16 3HD1 LEU 16 -4.156 -7.019 0.546 121 HD21 LEU 16 3HD2 LEU 16 -4.811 -5.078 -2.555 122 HD22 LEU 16 1HD2 LEU 16 -5.827 -6.524 -2.764 123 HD23 LEU 16 2HD2 LEU 16 -4.309 -6.363 -3.679 124 H VAL 17 HN VAL 17 0.475 -7.427 -2.213 125 HA VAL 17 HA VAL 17 -0.055 -9.125 -4.366 126 HB VAL 17 HB VAL 17 2.458 -8.930 -2.674 127 HG11 VAL 17 1HG1 VAL 17 3.626 -9.528 -4.771 128 HG12 VAL 17 2HG1 VAL 17 2.056 -9.697 -5.592 129 HG13 VAL 17 3HG1 VAL 17 2.499 -10.814 -4.279 130 HG21 VAL 17 3HG2 VAL 17 1.528 -7.315 -5.079 131 HG22 VAL 17 1HG2 VAL 17 3.099 -7.144 -4.261 132 HG23 VAL 17 2HG2 VAL 17 1.597 -6.727 -3.401 133 H ARG 18 HN ARG 18 1.617 -10.195 -1.387 134 HA ARG 18 HA ARG 18 1.218 -12.999 -1.865 135 HB2 ARG 18 HB2 ARG 18 1.987 -13.161 0.486 136 HB3 ARG 18 HB1 ARG 18 2.957 -11.992 -0.412 137 HG2 ARG 18 HG2 ARG 18 1.327 -10.209 0.455 138 HG3 ARG 18 HG1 ARG 18 0.744 -11.441 1.573 139 HD2 ARG 18 HD2 ARG 18 2.414 -10.482 2.882 140 HD3 ARG 18 HD1 ARG 18 3.378 -11.712 2.039 141 HE ARG 18 HE ARG 18 3.405 -9.574 0.289 142 HH11 ARG 18 1HH2 ARG 18 4.103 -10.009 3.644 143 HH12 ARG 18 2HH2 ARG 18 5.321 -8.777 3.682 144 HH21 ARG 18 1HH1 ARG 18 4.991 -7.967 0.329 145 HH22 ARG 18 2HH1 ARG 18 5.823 -7.623 1.810 146 H SER 19 HN SER 19 -0.834 -10.518 -0.557 147 HA SER 19 HA SER 19 -2.962 -10.614 0.482 148 HB2 SER 19 HB2 SER 19 -2.750 -12.605 -1.714 149 HB3 SER 19 HB1 SER 19 -4.156 -12.765 -0.665 150 HG SER 19 HG SER 19 -3.618 -10.922 -2.570 151 HN1 NH2 20 H1 NH2 20 -3.765 -13.617 2.525 152 HN2 NH2 20 H2 NH2 20 -4.575 -12.627 1.409 Start of MODEL 12 1 H1 LYS 1 HT1 LYS 1 -1.046 12.981 3.316 2 H2 LYS 1 HT2 LYS 1 0.353 13.869 2.941 3 H3 LYS 1 HT3 LYS 1 -0.034 13.533 4.561 4 HA LYS 1 HA LYS 1 1.754 12.106 3.268 5 HB2 LYS 1 HB2 LYS 1 -0.231 11.705 5.424 6 HB3 LYS 1 HB1 LYS 1 0.525 10.222 4.836 7 HG2 LYS 1 HG2 LYS 1 2.684 11.908 5.011 8 HG3 LYS 1 HG1 LYS 1 1.700 12.445 6.374 9 HD2 LYS 1 HD2 LYS 1 1.470 9.808 6.757 10 HD3 LYS 1 HD1 LYS 1 3.017 9.806 5.909 11 HE2 LYS 1 HE2 LYS 1 2.946 11.923 7.903 12 HE3 LYS 1 HE1 LYS 1 2.638 10.337 8.637 13 HZ1 LYS 1 HZ1 LYS 1 4.913 10.301 8.511 14 HZ2 LYS 1 HZ2 LYS 1 4.971 11.252 7.104 15 HZ3 LYS 1 HZ3 LYS 1 4.528 9.615 7.009 16 H CYS 2 HN CYS 2 1.562 11.307 1.172 17 HA CYS 2 HA CYS 2 -0.809 10.253 -0.014 18 HB2 CYS 2 HB2 CYS 2 1.344 11.052 -1.104 19 HB3 CYS 2 HB1 CYS 2 2.064 9.511 -0.633 20 H ASN 3 HN ASN 3 1.989 8.542 1.428 21 HA ASN 3 HA ASN 3 1.292 5.891 1.042 22 HB2 ASN 3 HB2 ASN 3 3.293 6.822 2.220 23 HB3 ASN 3 HB1 ASN 3 2.273 7.152 3.622 24 HD21 ASN 3 1HD2 ASN 3 3.937 5.561 4.636 25 HD22 ASN 3 2HD2 ASN 3 3.567 3.898 4.535 26 H THR 4 HN THR 4 -0.136 8.156 3.348 27 HA THR 4 HA THR 4 -1.698 6.207 4.792 28 HB THR 4 HB THR 4 -2.050 9.191 4.384 29 HG1 THR 4 HG1 THR 4 -0.647 7.688 6.339 30 HG21 THR 4 3HG2 THR 4 -4.045 8.090 5.342 31 HG22 THR 4 1HG2 THR 4 -3.225 9.099 6.557 32 HG23 THR 4 2HG2 THR 4 -3.023 7.331 6.586 33 H ALA 5 HN ALA 5 -2.762 8.691 2.407 34 HA ALA 5 HA ALA 5 -5.272 7.142 2.040 35 HB1 ALA 5 HB1 ALA 5 -6.029 9.262 0.992 36 HB2 ALA 5 HB2 ALA 5 -4.386 9.918 1.184 37 HB3 ALA 5 HB3 ALA 5 -5.359 9.521 2.620 38 H THR 6 HN THR 6 -3.333 9.070 -0.283 39 HA THR 6 HA THR 6 -4.291 7.570 -2.540 40 HB THR 6 HB THR 6 -2.155 8.911 -3.483 41 HG1 THR 6 HG1 THR 6 -2.332 10.848 -1.908 42 HG21 THR 6 3HG2 THR 6 -4.527 9.336 -4.030 43 HG22 THR 6 1HG2 THR 6 -3.658 10.857 -3.717 44 HG23 THR 6 2HG2 THR 6 -4.729 10.173 -2.472 45 H CYS 7 HN CYS 7 -0.996 7.614 -1.068 46 HA CYS 7 HA CYS 7 -0.153 5.435 -2.838 47 HB2 CYS 7 HB2 CYS 7 1.109 6.890 -0.506 48 HB3 CYS 7 HB1 CYS 7 1.944 5.650 -1.429 49 H ALA 8 HN ALA 8 -1.941 5.546 0.019 50 HA ALA 8 HA ALA 8 -0.932 3.343 1.526 51 HB1 ALA 8 HB1 ALA 8 -3.251 3.303 2.427 52 HB2 ALA 8 HB2 ALA 8 -3.779 4.333 1.074 53 HB3 ALA 8 HB3 ALA 8 -2.640 4.969 2.286 54 H THR 9 HN THR 9 -2.818 3.494 -1.430 55 HA THR 9 HA THR 9 -3.589 0.662 -1.384 56 HB THR 9 HB THR 9 -3.598 2.596 -3.713 57 HG1 THR 9 HG1 THR 9 -5.450 2.376 -1.579 58 HG21 THR 9 3HG2 THR 9 -4.227 0.251 -4.171 59 HG22 THR 9 1HG2 THR 9 -5.628 1.335 -4.339 60 HG23 THR 9 2HG2 THR 9 -5.449 0.333 -2.880 61 H GLN 10 HN GLN 10 -1.171 2.707 -2.937 62 HA GLN 10 HA GLN 10 -0.059 0.762 -4.724 63 HB2 GLN 10 HB2 GLN 10 0.605 2.940 -5.176 64 HB3 GLN 10 HB1 GLN 10 0.706 3.369 -3.471 65 HG2 GLN 10 HG2 GLN 10 2.858 2.569 -3.249 66 HG3 GLN 10 HG1 GLN 10 2.651 1.355 -4.512 67 HE21 GLN 10 1HE2 GLN 10 1.963 4.873 -4.731 68 HE22 GLN 10 2HE2 GLN 10 3.090 5.171 -5.975 69 H ARG 11 HN ARG 11 1.149 1.889 -1.534 70 HA ARG 11 HA ARG 11 3.132 -0.137 -1.205 71 HB2 ARG 11 HB2 ARG 11 2.096 2.069 0.177 72 HB3 ARG 11 HB1 ARG 11 1.760 0.705 1.244 73 HG2 ARG 11 HG2 ARG 11 4.432 0.523 0.105 74 HG3 ARG 11 HG1 ARG 11 4.207 2.040 0.977 75 HD2 ARG 11 HD2 ARG 11 3.738 -0.762 2.061 76 HD3 ARG 11 HD1 ARG 11 4.970 0.401 2.593 77 HE ARG 11 HE ARG 11 2.613 1.814 2.860 78 HH11 ARG 11 1HH2 ARG 11 3.763 -1.269 3.911 79 HH12 ARG 11 2HH2 ARG 11 2.799 -1.283 5.350 80 HH21 ARG 11 1HH1 ARG 11 1.353 1.806 4.734 81 HH22 ARG 11 2HH1 ARG 11 1.438 0.456 5.816 82 H LEU 12 HN LEU 12 -0.317 -0.042 -0.792 83 HA LEU 12 HA LEU 12 -0.637 -2.460 0.738 84 HB2 LEU 12 HB2 LEU 12 -2.394 -0.960 0.814 85 HB3 LEU 12 HB1 LEU 12 -2.257 -0.562 -0.889 86 HG LEU 12 HG LEU 12 -4.320 -1.852 -0.230 87 HD11 LEU 12 1HD1 LEU 12 -4.239 -3.392 -2.156 88 HD12 LEU 12 2HD1 LEU 12 -2.475 -3.177 -2.242 89 HD13 LEU 12 3HD1 LEU 12 -3.556 -1.801 -2.565 90 HD21 LEU 12 3HD2 LEU 12 -2.277 -4.071 0.115 91 HD22 LEU 12 1HD2 LEU 12 -4.043 -4.285 0.131 92 HD23 LEU 12 2HD2 LEU 12 -3.251 -3.337 1.412 93 H ALA 13 HN ALA 13 -1.005 -1.730 -2.737 94 HA ALA 13 HA ALA 13 -1.518 -4.329 -3.693 95 HB1 ALA 13 HB1 ALA 13 -0.480 -3.426 -5.749 96 HB2 ALA 13 HB2 ALA 13 0.246 -2.114 -4.791 97 HB3 ALA 13 HB3 ALA 13 -1.522 -2.209 -4.974 98 H ASN 14 HN ASN 14 1.340 -2.870 -2.389 99 HA ASN 14 HA ASN 14 3.168 -4.982 -3.296 100 HB2 ASN 14 HB2 ASN 14 3.245 -2.266 -2.175 101 HB3 ASN 14 HB1 ASN 14 4.425 -3.344 -1.428 102 HD21 ASN 14 1HD2 ASN 14 3.309 -2.173 -4.636 103 HD22 ASN 14 2HD2 ASN 14 4.807 -2.418 -5.414 104 H PHE 15 HN PHE 15 1.089 -4.077 -0.691 105 HA PHE 15 HA PHE 15 2.450 -5.935 1.180 106 HB2 PHE 15 HB2 PHE 15 1.735 -4.333 2.630 107 HB3 PHE 15 HB1 PHE 15 0.819 -3.556 1.347 108 HD1 PHE 15 HD2 PHE 15 0.419 -6.889 3.071 109 HD2 PHE 15 HD1 PHE 15 -1.336 -3.085 2.141 110 HE1 PHE 15 HE2 PHE 15 -1.705 -7.597 4.119 111 HE2 PHE 15 HE1 PHE 15 -3.450 -3.790 3.183 112 HZ PHE 15 HZ PHE 15 -3.642 -6.054 4.186 113 H LEU 16 HN LEU 16 -0.354 -5.474 -0.692 114 HA LEU 16 HA LEU 16 -1.939 -7.708 0.205 115 HB2 LEU 16 HB2 LEU 16 -2.432 -5.400 -0.877 116 HB3 LEU 16 HB1 LEU 16 -2.068 -6.195 -2.399 117 HG LEU 16 HG LEU 16 -3.743 -8.002 -1.539 118 HD11 LEU 16 1HD1 LEU 16 -5.497 -7.028 -0.081 119 HD12 LEU 16 2HD1 LEU 16 -4.545 -5.530 0.046 120 HD13 LEU 16 3HD1 LEU 16 -3.918 -7.044 0.740 121 HD21 LEU 16 3HD2 LEU 16 -4.631 -5.223 -2.420 122 HD22 LEU 16 1HD2 LEU 16 -5.589 -6.713 -2.591 123 HD23 LEU 16 2HD2 LEU 16 -4.073 -6.520 -3.503 124 H VAL 17 HN VAL 17 0.744 -7.342 -1.893 125 HA VAL 17 HA VAL 17 0.371 -9.146 -3.977 126 HB VAL 17 HB VAL 17 2.868 -9.564 -3.653 127 HG11 VAL 17 1HG1 VAL 17 3.471 -7.209 -4.093 128 HG12 VAL 17 2HG1 VAL 17 1.875 -6.695 -3.497 129 HG13 VAL 17 3HG1 VAL 17 1.998 -7.671 -4.980 130 HG21 VAL 17 3HG2 VAL 17 2.376 -7.724 -1.276 131 HG22 VAL 17 1HG2 VAL 17 3.972 -8.234 -1.876 132 HG23 VAL 17 2HG2 VAL 17 2.858 -9.434 -1.179 133 H ARG 18 HN ARG 18 1.205 -9.893 -0.589 134 HA ARG 18 HA ARG 18 1.386 -12.767 -1.062 135 HB2 ARG 18 HB2 ARG 18 1.106 -11.126 1.477 136 HB3 ARG 18 HB1 ARG 18 1.649 -12.803 1.389 137 HG2 ARG 18 HG2 ARG 18 3.192 -11.192 -0.438 138 HG3 ARG 18 HG1 ARG 18 3.240 -10.474 1.172 139 HD2 ARG 18 HD2 ARG 18 3.889 -12.689 2.120 140 HD3 ARG 18 HD1 ARG 18 3.934 -13.350 0.472 141 HE ARG 18 HE ARG 18 5.491 -11.086 0.274 142 HH11 ARG 18 1HH2 ARG 18 5.412 -13.830 2.371 143 HH12 ARG 18 2HH2 ARG 18 7.113 -13.793 2.693 144 HH21 ARG 18 1HH1 ARG 18 7.710 -11.031 0.691 145 HH22 ARG 18 2HH1 ARG 18 8.410 -12.211 1.746 146 H SER 19 HN SER 19 -1.091 -10.502 0.042 147 HA SER 19 HA SER 19 -2.970 -12.344 1.127 148 HB2 SER 19 HB2 SER 19 -2.864 -9.586 0.102 149 HB3 SER 19 HB1 SER 19 -4.455 -10.329 -0.037 150 HG SER 19 HG SER 19 -4.592 -10.457 2.093 151 HN1 NH2 20 H1 NH2 20 -4.623 -13.903 -1.585 152 HN2 NH2 20 H2 NH2 20 -4.411 -13.790 0.095 Start of MODEL 13 1 H1 LYS 1 HT1 LYS 1 0.014 14.095 0.843 2 H2 LYS 1 HT2 LYS 1 1.529 13.869 1.578 3 H3 LYS 1 HT3 LYS 1 0.443 15.015 2.202 4 HA LYS 1 HA LYS 1 0.632 12.780 3.422 5 HB2 LYS 1 HB2 LYS 1 -1.781 14.319 2.501 6 HB3 LYS 1 HB1 LYS 1 -1.998 12.921 3.554 7 HG2 LYS 1 HG2 LYS 1 -0.373 13.927 5.161 8 HG3 LYS 1 HG1 LYS 1 -0.294 15.359 4.135 9 HD2 LYS 1 HD2 LYS 1 -2.591 15.880 4.511 10 HD3 LYS 1 HD1 LYS 1 -2.908 14.294 5.213 11 HE2 LYS 1 HE2 LYS 1 -2.501 15.205 7.249 12 HE3 LYS 1 HE1 LYS 1 -0.810 15.414 6.752 13 HZ1 LYS 1 HZ1 LYS 1 -1.717 17.432 5.477 14 HZ2 LYS 1 HZ2 LYS 1 -1.502 17.577 7.156 15 HZ3 LYS 1 HZ3 LYS 1 -3.053 17.319 6.515 16 H CYS 2 HN CYS 2 1.182 11.941 0.692 17 HA CYS 2 HA CYS 2 -0.939 10.327 -0.395 18 HB2 CYS 2 HB2 CYS 2 1.107 11.137 -1.585 19 HB3 CYS 2 HB1 CYS 2 2.075 10.028 -0.613 20 H ASN 3 HN ASN 3 1.897 9.483 1.626 21 HA ASN 3 HA ASN 3 1.628 6.735 1.886 22 HB2 ASN 3 HB2 ASN 3 3.356 8.164 2.927 23 HB3 ASN 3 HB1 ASN 3 2.156 8.774 4.068 24 HD21 ASN 3 1HD2 ASN 3 4.062 5.915 3.176 25 HD22 ASN 3 2HD2 ASN 3 3.746 5.046 4.610 26 H THR 4 HN THR 4 -0.401 9.224 3.367 27 HA THR 4 HA THR 4 -1.795 7.452 5.172 28 HB THR 4 HB THR 4 -2.467 10.145 3.957 29 HG1 THR 4 HG1 THR 4 -1.239 10.914 5.479 30 HG21 THR 4 3HG2 THR 4 -4.475 9.022 4.853 31 HG22 THR 4 1HG2 THR 4 -4.001 10.399 5.876 32 HG23 THR 4 2HG2 THR 4 -3.624 8.737 6.390 33 H ALA 5 HN ALA 5 -3.055 9.077 2.206 34 HA ALA 5 HA ALA 5 -5.127 6.940 2.051 35 HB1 ALA 5 HB1 ALA 5 -6.272 8.604 0.606 36 HB2 ALA 5 HB2 ALA 5 -4.853 9.668 0.745 37 HB3 ALA 5 HB3 ALA 5 -5.821 9.284 2.187 38 H THR 6 HN THR 6 -3.516 8.879 -0.481 39 HA THR 6 HA THR 6 -3.945 7.042 -2.579 40 HB THR 6 HB THR 6 -1.760 9.102 -2.191 41 HG1 THR 6 HG1 THR 6 -3.637 10.145 -1.981 42 HG21 THR 6 3HG2 THR 6 -1.334 7.595 -4.103 43 HG22 THR 6 1HG2 THR 6 -1.771 9.229 -4.658 44 HG23 THR 6 2HG2 THR 6 -2.974 7.919 -4.714 45 H CYS 7 HN CYS 7 -0.855 7.495 -0.762 46 HA CYS 7 HA CYS 7 0.416 5.293 -2.168 47 HB2 CYS 7 HB2 CYS 7 1.018 6.984 0.243 48 HB3 CYS 7 HB1 CYS 7 2.085 5.665 -0.216 49 H ALA 8 HN ALA 8 -1.900 5.344 0.310 50 HA ALA 8 HA ALA 8 -1.022 3.161 1.965 51 HB1 ALA 8 HB1 ALA 8 -3.423 3.123 2.614 52 HB2 ALA 8 HB2 ALA 8 -3.802 4.160 1.219 53 HB3 ALA 8 HB3 ALA 8 -2.797 4.787 2.547 54 H THR 9 HN THR 9 -2.830 3.332 -1.072 55 HA THR 9 HA THR 9 -3.448 0.477 -1.153 56 HB THR 9 HB THR 9 -3.412 2.408 -3.474 57 HG1 THR 9 HG1 THR 9 -5.565 2.962 -2.683 58 HG21 THR 9 3HG2 THR 9 -4.042 0.058 -3.892 59 HG22 THR 9 1HG2 THR 9 -5.435 1.143 -4.115 60 HG23 THR 9 2HG2 THR 9 -5.292 0.172 -2.630 61 H GLN 10 HN GLN 10 -0.989 2.645 -2.404 62 HA GLN 10 HA GLN 10 0.272 0.934 -4.299 63 HB2 GLN 10 HB2 GLN 10 1.000 3.119 -4.427 64 HB3 GLN 10 HB1 GLN 10 0.879 3.364 -2.687 65 HG2 GLN 10 HG2 GLN 10 2.935 2.034 -2.361 66 HG3 GLN 10 HG1 GLN 10 3.067 1.814 -4.107 67 HE21 GLN 10 1HE2 GLN 10 5.226 2.999 -3.732 68 HE22 GLN 10 2HE2 GLN 10 5.198 4.704 -3.726 69 H ARG 11 HN ARG 11 1.276 1.599 -0.901 70 HA ARG 11 HA ARG 11 3.207 -0.525 -0.773 71 HB2 ARG 11 HB2 ARG 11 1.867 1.405 0.976 72 HB3 ARG 11 HB1 ARG 11 2.141 -0.132 1.796 73 HG2 ARG 11 HG2 ARG 11 4.438 0.047 1.673 74 HG3 ARG 11 HG1 ARG 11 4.388 0.991 0.184 75 HD2 ARG 11 HD2 ARG 11 4.134 2.994 1.302 76 HD3 ARG 11 HD1 ARG 11 3.222 2.252 2.632 77 HE ARG 11 HE ARG 11 6.135 2.450 2.465 78 HH11 ARG 11 1HH2 ARG 11 3.415 0.697 3.670 79 HH12 ARG 11 2HH2 ARG 11 4.276 0.034 5.018 80 HH21 ARG 11 1HH1 ARG 11 7.267 1.598 4.224 81 HH22 ARG 11 2HH1 ARG 11 6.453 0.543 5.330 82 H LEU 12 HN LEU 12 -0.227 -0.282 -0.157 83 HA LEU 12 HA LEU 12 -0.790 -2.829 0.984 84 HB2 LEU 12 HB2 LEU 12 -2.295 -0.988 0.994 85 HB3 LEU 12 HB1 LEU 12 -2.202 -0.816 -0.749 86 HG LEU 12 HG LEU 12 -4.334 -1.822 0.110 87 HD11 LEU 12 1HD1 LEU 12 -4.424 -3.622 -1.583 88 HD12 LEU 12 2HD1 LEU 12 -2.649 -3.575 -1.714 89 HD13 LEU 12 3HD1 LEU 12 -3.617 -2.169 -2.220 90 HD21 LEU 12 3HD2 LEU 12 -2.464 -4.126 0.752 91 HD22 LEU 12 1HD2 LEU 12 -4.241 -4.187 0.833 92 HD23 LEU 12 2HD2 LEU 12 -3.336 -3.126 1.938 93 H ALA 13 HN ALA 13 -1.227 -1.789 -2.415 94 HA ALA 13 HA ALA 13 -1.746 -4.243 -3.631 95 HB1 ALA 13 HB1 ALA 13 -0.727 -3.141 -5.598 96 HB2 ALA 13 HB2 ALA 13 0.048 -1.960 -4.516 97 HB3 ALA 13 HB3 ALA 13 -1.725 -1.999 -4.666 98 H ASN 14 HN ASN 14 1.251 -2.977 -2.369 99 HA ASN 14 HA ASN 14 2.916 -5.094 -3.532 100 HB2 ASN 14 HB2 ASN 14 3.195 -2.469 -2.201 101 HB3 ASN 14 HB1 ASN 14 4.423 -3.647 -1.732 102 HD21 ASN 14 1HD2 ASN 14 5.745 -1.866 -3.032 103 HD22 ASN 14 2HD2 ASN 14 5.932 -2.172 -4.701 104 H PHE 15 HN PHE 15 1.065 -4.284 -0.738 105 HA PHE 15 HA PHE 15 2.501 -6.268 0.934 106 HB2 PHE 15 HB2 PHE 15 1.931 -4.731 2.504 107 HB3 PHE 15 HB1 PHE 15 0.986 -3.851 1.311 108 HD1 PHE 15 HD1 PHE 15 -1.373 -5.052 0.722 109 HD2 PHE 15 HD2 PHE 15 0.817 -5.512 4.381 110 HE1 PHE 15 HE1 PHE 15 -3.447 -5.727 1.865 111 HE2 PHE 15 HE2 PHE 15 -1.266 -6.188 5.529 112 HZ PHE 15 HZ PHE 15 -3.400 -6.310 4.279 113 H LEU 16 HN LEU 16 -0.313 -5.742 -0.879 114 HA LEU 16 HA LEU 16 -1.897 -7.977 0.094 115 HB2 LEU 16 HB2 LEU 16 -2.451 -5.603 -0.808 116 HB3 LEU 16 HB1 LEU 16 -2.218 -6.308 -2.397 117 HG LEU 16 HG LEU 16 -3.821 -8.167 -1.447 118 HD11 LEU 16 1HD1 LEU 16 -5.484 -7.189 0.112 119 HD12 LEU 16 2HD1 LEU 16 -4.520 -5.695 0.185 120 HD13 LEU 16 3HD1 LEU 16 -3.859 -7.213 0.838 121 HD21 LEU 16 3HD2 LEU 16 -4.753 -5.387 -2.275 122 HD22 LEU 16 1HD2 LEU 16 -5.723 -6.875 -2.388 123 HD23 LEU 16 2HD2 LEU 16 -4.263 -6.686 -3.388 124 H VAL 17 HN VAL 17 0.638 -7.495 -2.145 125 HA VAL 17 HA VAL 17 0.118 -9.144 -4.318 126 HB VAL 17 HB VAL 17 2.615 -9.602 -4.187 127 HG11 VAL 17 1HG1 VAL 17 3.232 -7.223 -4.435 128 HG12 VAL 17 2HG1 VAL 17 1.685 -6.751 -3.692 129 HG13 VAL 17 3HG1 VAL 17 1.700 -7.579 -5.268 130 HG21 VAL 17 3HG2 VAL 17 2.306 -7.993 -1.618 131 HG22 VAL 17 1HG2 VAL 17 3.851 -8.467 -2.363 132 HG23 VAL 17 2HG2 VAL 17 2.758 -9.712 -1.713 133 H ARG 18 HN ARG 18 1.244 -10.156 -1.075 134 HA ARG 18 HA ARG 18 1.518 -12.940 -1.610 135 HB2 ARG 18 HB2 ARG 18 1.286 -13.110 0.864 136 HB3 ARG 18 HB1 ARG 18 2.344 -11.776 0.398 137 HG2 ARG 18 HG2 ARG 18 0.518 -10.181 0.683 138 HG3 ARG 18 HG1 ARG 18 -0.604 -11.490 1.049 139 HD2 ARG 18 HD2 ARG 18 0.133 -10.498 3.157 140 HD3 ARG 18 HD1 ARG 18 0.887 -12.098 3.012 141 HE ARG 18 HE ARG 18 2.573 -10.166 1.751 142 HH11 ARG 18 1HH2 ARG 18 1.425 -11.180 4.848 143 HH12 ARG 18 2HH2 ARG 18 2.842 -10.646 5.688 144 HH21 ARG 18 1HH1 ARG 18 4.421 -9.468 2.837 145 HH22 ARG 18 2HH1 ARG 18 4.535 -9.675 4.553 146 H SER 19 HN SER 19 -1.329 -10.998 -0.749 147 HA SER 19 HA SER 19 -3.624 -11.562 -0.741 148 HB2 SER 19 HB2 SER 19 -3.871 -12.183 -2.901 149 HB3 SER 19 HB1 SER 19 -2.243 -12.851 -2.932 150 HG SER 19 HG SER 19 -4.605 -14.118 -1.988 151 HN1 NH2 20 H1 NH2 20 -4.569 -14.598 0.979 152 HN2 NH2 20 H2 NH2 20 -5.170 -13.377 -0.036 Start of MODEL 14 1 H1 LYS 1 HT1 LYS 1 2.316 12.257 2.555 2 H2 LYS 1 HT2 LYS 1 2.040 13.579 3.587 3 H3 LYS 1 HT3 LYS 1 1.227 13.476 2.099 4 HA LYS 1 HA LYS 1 0.855 11.649 4.420 5 HB2 LYS 1 HB2 LYS 1 -1.346 12.796 4.485 6 HB3 LYS 1 HB1 LYS 1 -0.020 13.944 4.678 7 HG2 LYS 1 HG2 LYS 1 -0.547 15.020 2.762 8 HG3 LYS 1 HG1 LYS 1 -0.701 13.505 1.870 9 HD2 LYS 1 HD2 LYS 1 -2.957 13.175 2.809 10 HD3 LYS 1 HD1 LYS 1 -2.807 14.685 3.709 11 HE2 LYS 1 HE2 LYS 1 -3.503 15.848 1.895 12 HE3 LYS 1 HE1 LYS 1 -2.171 15.173 0.935 13 HZ1 LYS 1 HZ1 LYS 1 -3.426 13.391 0.265 14 HZ2 LYS 1 HZ2 LYS 1 -4.632 14.584 0.347 15 HZ3 LYS 1 HZ3 LYS 1 -4.459 13.457 1.607 16 H CYS 2 HN CYS 2 0.921 11.916 1.055 17 HA CYS 2 HA CYS 2 -1.412 10.621 0.142 18 HB2 CYS 2 HB2 CYS 2 0.481 11.650 -1.180 19 HB3 CYS 2 HB1 CYS 2 1.427 10.200 -0.841 20 H ASN 3 HN ASN 3 1.671 9.128 1.200 21 HA ASN 3 HA ASN 3 1.168 6.437 0.768 22 HB2 ASN 3 HB2 ASN 3 2.600 8.066 2.806 23 HB3 ASN 3 HB1 ASN 3 2.360 6.364 3.196 24 HD21 ASN 3 1HD2 ASN 3 3.574 4.796 2.014 25 HD22 ASN 3 2HD2 ASN 3 4.726 5.218 0.826 26 H THR 4 HN THR 4 -0.328 8.536 3.146 27 HA THR 4 HA THR 4 -1.479 6.470 4.796 28 HB THR 4 HB THR 4 -2.646 9.211 4.388 29 HG1 THR 4 HG1 THR 4 -0.792 10.062 4.793 30 HG21 THR 4 3HG2 THR 4 -3.621 7.702 6.085 31 HG22 THR 4 1HG2 THR 4 -2.836 9.105 6.848 32 HG23 THR 4 2HG2 THR 4 -2.019 7.524 6.839 33 H ALA 5 HN ALA 5 -3.095 8.652 2.423 34 HA ALA 5 HA ALA 5 -5.336 6.699 2.294 35 HB1 ALA 5 HB1 ALA 5 -6.526 8.630 1.287 36 HB2 ALA 5 HB2 ALA 5 -5.010 9.561 1.333 37 HB3 ALA 5 HB3 ALA 5 -5.784 9.045 2.850 38 H THR 6 HN THR 6 -3.946 8.871 -0.195 39 HA THR 6 HA THR 6 -4.798 7.170 -2.355 40 HB THR 6 HB THR 6 -2.912 8.878 -3.388 41 HG1 THR 6 HG1 THR 6 -3.220 10.786 -2.103 42 HG21 THR 6 3HG2 THR 6 -5.285 8.694 -4.051 43 HG22 THR 6 1HG2 THR 6 -4.822 10.393 -3.791 44 HG23 THR 6 2HG2 THR 6 -5.762 9.528 -2.552 45 H CYS 7 HN CYS 7 -1.462 7.846 -1.156 46 HA CYS 7 HA CYS 7 -0.368 5.825 -2.967 47 HB2 CYS 7 HB2 CYS 7 0.773 7.486 -0.713 48 HB3 CYS 7 HB1 CYS 7 1.748 6.433 -1.726 49 H ALA 8 HN ALA 8 -1.955 5.664 -0.002 50 HA ALA 8 HA ALA 8 -0.456 3.647 1.392 51 HB1 ALA 8 HB1 ALA 8 -2.617 3.342 2.586 52 HB2 ALA 8 HB2 ALA 8 -3.433 4.288 1.318 53 HB3 ALA 8 HB3 ALA 8 -2.230 5.066 2.373 54 H THR 9 HN THR 9 -2.581 3.540 -1.369 55 HA THR 9 HA THR 9 -3.198 0.691 -1.212 56 HB THR 9 HB THR 9 -3.303 2.570 -3.589 57 HG1 THR 9 HG1 THR 9 -5.432 2.151 -1.810 58 HG21 THR 9 3HG2 THR 9 -3.737 0.182 -4.053 59 HG22 THR 9 1HG2 THR 9 -5.217 1.151 -4.242 60 HG23 THR 9 2HG2 THR 9 -4.979 0.166 -2.779 61 H GLN 10 HN GLN 10 -0.810 2.728 -2.802 62 HA GLN 10 HA GLN 10 0.325 0.813 -4.592 63 HB2 GLN 10 HB2 GLN 10 1.066 2.950 -5.024 64 HB3 GLN 10 HB1 GLN 10 1.003 3.416 -3.327 65 HG2 GLN 10 HG2 GLN 10 3.076 2.071 -2.934 66 HG3 GLN 10 HG1 GLN 10 3.167 1.770 -4.671 67 HE21 GLN 10 1HE2 GLN 10 3.108 4.447 -2.272 68 HE22 GLN 10 2HE2 GLN 10 3.987 5.539 -3.244 69 H ARG 11 HN ARG 11 1.532 1.835 -1.361 70 HA ARG 11 HA ARG 11 3.474 -0.257 -1.112 71 HB2 ARG 11 HB2 ARG 11 1.918 1.514 0.787 72 HB3 ARG 11 HB1 ARG 11 3.075 0.330 1.395 73 HG2 ARG 11 HG2 ARG 11 3.930 2.186 -0.798 74 HG3 ARG 11 HG1 ARG 11 3.854 2.800 0.854 75 HD2 ARG 11 HD2 ARG 11 5.176 0.159 0.559 76 HD3 ARG 11 HD1 ARG 11 6.045 1.535 -0.148 77 HE ARG 11 HE ARG 11 4.966 2.089 2.512 78 HH11 ARG 11 1HH2 ARG 11 7.580 0.811 0.649 79 HH12 ARG 11 2HH2 ARG 11 8.762 1.083 1.885 80 HH21 ARG 11 1HH1 ARG 11 6.499 2.445 4.130 81 HH22 ARG 11 2HH1 ARG 11 8.150 2.007 3.853 82 H LEU 12 HN LEU 12 0.045 -0.043 -0.623 83 HA LEU 12 HA LEU 12 -0.320 -2.465 0.900 84 HB2 LEU 12 HB2 LEU 12 -1.987 -0.876 1.075 85 HB3 LEU 12 HB1 LEU 12 -1.901 -0.463 -0.627 86 HG LEU 12 HG LEU 12 -4.003 -1.648 0.112 87 HD11 LEU 12 1HD1 LEU 12 -4.097 -3.148 -1.848 88 HD12 LEU 12 2HD1 LEU 12 -2.330 -3.022 -2.016 89 HD13 LEU 12 3HD1 LEU 12 -3.350 -1.584 -2.254 90 HD21 LEU 12 3HD2 LEU 12 -2.075 -3.984 0.320 91 HD22 LEU 12 1HD2 LEU 12 -3.849 -4.100 0.413 92 HD23 LEU 12 2HD2 LEU 12 -2.946 -3.224 1.673 93 H ALA 13 HN ALA 13 -0.810 -1.670 -2.545 94 HA ALA 13 HA ALA 13 -1.516 -4.203 -3.524 95 HB1 ALA 13 HB1 ALA 13 -0.477 -3.340 -5.597 96 HB2 ALA 13 HB2 ALA 13 0.372 -2.102 -4.642 97 HB3 ALA 13 HB3 ALA 13 -1.403 -2.066 -4.770 98 H ASN 14 HN ASN 14 1.517 -2.960 -2.353 99 HA ASN 14 HA ASN 14 3.105 -5.232 -3.328 100 HB2 ASN 14 HB2 ASN 14 3.519 -2.575 -2.006 101 HB3 ASN 14 HB1 ASN 14 4.763 -3.804 -1.777 102 HD21 ASN 14 1HD2 ASN 14 2.711 -3.115 -4.655 103 HD22 ASN 14 2HD2 ASN 14 4.024 -2.847 -5.711 104 H PHE 15 HN PHE 15 1.267 -4.135 -0.623 105 HA PHE 15 HA PHE 15 2.597 -6.063 1.195 106 HB2 PHE 15 HB2 PHE 15 2.027 -4.411 2.661 107 HB3 PHE 15 HB1 PHE 15 1.085 -3.604 1.416 108 HD1 PHE 15 HD2 PHE 15 0.628 -6.915 3.162 109 HD2 PHE 15 HD1 PHE 15 -1.008 -3.037 2.316 110 HE1 PHE 15 HE2 PHE 15 -1.475 -7.536 4.305 111 HE2 PHE 15 HE1 PHE 15 -3.100 -3.657 3.452 112 HZ PHE 15 HZ PHE 15 -3.338 -5.912 4.462 113 H LEU 16 HN LEU 16 -0.256 -5.437 -0.562 114 HA LEU 16 HA LEU 16 -1.906 -7.597 0.392 115 HB2 LEU 16 HB2 LEU 16 -2.306 -5.257 -0.688 116 HB3 LEU 16 HB1 LEU 16 -2.088 -6.099 -2.212 117 HG LEU 16 HG LEU 16 -3.804 -7.781 -1.271 118 HD11 LEU 16 1HD1 LEU 16 -5.357 -6.780 0.384 119 HD12 LEU 16 2HD1 LEU 16 -4.308 -5.346 0.483 120 HD13 LEU 16 3HD1 LEU 16 -3.712 -6.925 1.048 121 HD21 LEU 16 3HD2 LEU 16 -4.611 -4.923 -1.954 122 HD22 LEU 16 1HD2 LEU 16 -5.664 -6.350 -2.090 123 HD23 LEU 16 2HD2 LEU 16 -4.232 -6.199 -3.135 124 H VAL 17 HN VAL 17 0.746 -7.399 -1.761 125 HA VAL 17 HA VAL 17 0.182 -9.171 -3.845 126 HB VAL 17 HB VAL 17 2.688 -8.982 -2.138 127 HG11 VAL 17 1HG1 VAL 17 3.853 -9.717 -4.194 128 HG12 VAL 17 2HG1 VAL 17 2.284 -9.879 -5.019 129 HG13 VAL 17 3HG1 VAL 17 2.682 -10.941 -3.647 130 HG21 VAL 17 3HG2 VAL 17 1.829 -7.454 -4.627 131 HG22 VAL 17 1HG2 VAL 17 3.399 -7.294 -3.804 132 HG23 VAL 17 2HG2 VAL 17 1.906 -6.789 -2.978 133 H ARG 18 HN ARG 18 0.720 -9.855 -0.433 134 HA ARG 18 HA ARG 18 1.267 -12.595 -0.393 135 HB2 ARG 18 HB2 ARG 18 0.187 -10.550 1.320 136 HB3 ARG 18 HB1 ARG 18 -0.726 -12.039 1.564 137 HG2 ARG 18 HG2 ARG 18 1.140 -13.227 2.287 138 HG3 ARG 18 HG1 ARG 18 2.269 -12.173 1.436 139 HD2 ARG 18 HD2 ARG 18 2.577 -11.035 3.371 140 HD3 ARG 18 HD1 ARG 18 0.873 -10.539 3.304 141 HE ARG 18 HE ARG 18 0.897 -13.209 4.212 142 HH11 ARG 18 1HH2 ARG 18 2.041 -10.096 5.175 143 HH12 ARG 18 2HH2 ARG 18 1.946 -10.443 6.868 144 HH21 ARG 18 1HH1 ARG 18 0.770 -13.672 6.415 145 HH22 ARG 18 2HH1 ARG 18 1.225 -12.464 7.571 146 H SER 19 HN SER 19 -1.980 -11.083 -0.539 147 HA SER 19 HA SER 19 -4.031 -11.950 -1.327 148 HB2 SER 19 HB2 SER 19 -1.842 -12.906 -2.996 149 HB3 SER 19 HB1 SER 19 -3.193 -14.034 -3.003 150 HG SER 19 HG SER 19 -4.548 -12.268 -3.533 151 HN1 NH2 20 H2 NH2 20 -3.176 -14.893 1.127 152 HN2 NH2 20 H1 NH2 20 -2.334 -13.430 0.945 Start of MODEL 15 1 H1 LYS 1 HT1 LYS 1 2.482 11.352 2.955 2 H2 LYS 1 HT2 LYS 1 1.532 11.274 4.361 3 H3 LYS 1 HT3 LYS 1 2.515 12.628 4.071 4 HA LYS 1 HA LYS 1 0.136 13.065 3.601 5 HB2 LYS 1 HB2 LYS 1 2.466 13.272 1.766 6 HB3 LYS 1 HB1 LYS 1 0.895 13.667 1.066 7 HG2 LYS 1 HG2 LYS 1 0.953 15.675 2.076 8 HG3 LYS 1 HG1 LYS 1 1.021 14.875 3.647 9 HD2 LYS 1 HD2 LYS 1 3.462 14.708 3.487 10 HD3 LYS 1 HD1 LYS 1 3.421 15.443 1.883 11 HE2 LYS 1 HE2 LYS 1 2.580 16.762 4.490 12 HE3 LYS 1 HE1 LYS 1 3.972 17.196 3.476 13 HZ1 LYS 1 HZ1 LYS 1 1.092 17.421 2.829 14 HZ2 LYS 1 HZ2 LYS 1 2.282 17.418 1.616 15 HZ3 LYS 1 HZ3 LYS 1 2.272 18.639 2.798 16 H CYS 2 HN CYS 2 1.450 11.407 0.720 17 HA CYS 2 HA CYS 2 -1.177 10.359 0.022 18 HB2 CYS 2 HB2 CYS 2 -0.051 9.634 -1.947 19 HB3 CYS 2 HB1 CYS 2 0.784 11.112 -1.482 20 H ASN 3 HN ASN 3 1.697 9.116 1.638 21 HA ASN 3 HA ASN 3 1.460 6.354 1.505 22 HB2 ASN 3 HB2 ASN 3 2.524 8.371 3.265 23 HB3 ASN 3 HB1 ASN 3 1.879 7.037 4.222 24 HD21 ASN 3 1HD2 ASN 3 3.276 6.787 0.934 25 HD22 ASN 3 2HD2 ASN 3 4.585 5.795 1.395 26 H THR 4 HN THR 4 -0.510 8.587 3.420 27 HA THR 4 HA THR 4 -1.978 6.556 4.847 28 HB THR 4 HB THR 4 -3.451 8.553 5.327 29 HG1 THR 4 HG1 THR 4 -3.338 10.074 3.908 30 HG21 THR 4 3HG2 THR 4 -1.463 8.034 6.701 31 HG22 THR 4 1HG2 THR 4 -1.694 9.792 6.545 32 HG23 THR 4 2HG2 THR 4 -0.449 8.968 5.576 33 H ALA 5 HN ALA 5 -3.108 8.759 2.217 34 HA ALA 5 HA ALA 5 -5.361 6.875 1.748 35 HB1 ALA 5 HB1 ALA 5 -6.298 8.826 0.533 36 HB2 ALA 5 HB2 ALA 5 -4.774 9.702 0.810 37 HB3 ALA 5 HB3 ALA 5 -5.801 9.242 2.190 38 H THR 6 HN THR 6 -3.540 8.941 -0.552 39 HA THR 6 HA THR 6 -4.133 7.315 -2.809 40 HB THR 6 HB THR 6 -1.774 9.160 -2.387 41 HG1 THR 6 HG1 THR 6 -3.316 10.519 -1.967 42 HG21 THR 6 3HG2 THR 6 -1.745 7.876 -4.497 43 HG22 THR 6 1HG2 THR 6 -2.056 9.602 -4.801 44 HG23 THR 6 2HG2 THR 6 -3.398 8.433 -4.850 45 H CYS 7 HN CYS 7 -1.020 7.497 -1.002 46 HA CYS 7 HA CYS 7 0.101 5.300 -2.561 47 HB2 CYS 7 HB2 CYS 7 0.916 6.822 -0.089 48 HB3 CYS 7 HB1 CYS 7 1.924 5.567 -0.795 49 H ALA 8 HN ALA 8 -2.025 5.455 0.109 50 HA ALA 8 HA ALA 8 -1.254 3.265 1.729 51 HB1 ALA 8 HB1 ALA 8 -3.677 3.188 2.280 52 HB2 ALA 8 HB2 ALA 8 -4.019 4.194 0.852 53 HB3 ALA 8 HB3 ALA 8 -3.082 4.864 2.209 54 H THR 9 HN THR 9 -3.004 3.333 -1.360 55 HA THR 9 HA THR 9 -3.520 0.460 -1.393 56 HB THR 9 HB THR 9 -3.781 2.803 -3.268 57 HG1 THR 9 HG1 THR 9 -5.610 0.846 -2.340 58 HG21 THR 9 3HG2 THR 9 -2.974 0.930 -4.666 59 HG22 THR 9 1HG2 THR 9 -4.683 1.292 -5.005 60 HG23 THR 9 2HG2 THR 9 -4.253 -0.112 -3.999 61 H GLN 10 HN GLN 10 -1.090 2.666 -2.656 62 HA GLN 10 HA GLN 10 0.258 0.888 -4.446 63 HB2 GLN 10 HB2 GLN 10 0.927 3.078 -4.710 64 HB3 GLN 10 HB1 GLN 10 0.753 3.442 -2.995 65 HG2 GLN 10 HG2 GLN 10 2.862 2.452 -2.472 66 HG3 GLN 10 HG1 GLN 10 2.985 1.699 -4.062 67 HE21 GLN 10 1HE2 GLN 10 2.545 3.670 -5.866 68 HE22 GLN 10 2HE2 GLN 10 3.610 4.985 -5.643 69 H ARG 11 HN ARG 11 1.178 1.827 -1.104 70 HA ARG 11 HA ARG 11 3.175 -0.196 -0.764 71 HB2 ARG 11 HB2 ARG 11 2.549 1.962 0.585 72 HB3 ARG 11 HB1 ARG 11 1.415 0.907 1.430 73 HG2 ARG 11 HG2 ARG 11 4.008 -0.366 1.201 74 HG3 ARG 11 HG1 ARG 11 4.154 1.211 1.980 75 HD2 ARG 11 HD2 ARG 11 3.384 0.266 3.891 76 HD3 ARG 11 HD1 ARG 11 1.832 -0.008 3.073 77 HE ARG 11 HE ARG 11 2.472 -2.257 2.699 78 HH11 ARG 11 1HH2 ARG 11 5.148 -0.272 3.615 79 HH12 ARG 11 2HH2 ARG 11 6.247 -1.601 3.768 80 HH21 ARG 11 1HH1 ARG 11 3.903 -3.997 2.890 81 HH22 ARG 11 2HH1 ARG 11 5.544 -3.704 3.358 82 H LEU 12 HN LEU 12 -0.283 -0.118 -0.518 83 HA LEU 12 HA LEU 12 -0.655 -2.603 0.903 84 HB2 LEU 12 HB2 LEU 12 -2.357 -1.039 1.040 85 HB3 LEU 12 HB1 LEU 12 -2.213 -0.602 -0.652 86 HG LEU 12 HG LEU 12 -4.311 -1.850 -0.019 87 HD11 LEU 12 1HD1 LEU 12 -4.271 -3.320 -2.001 88 HD12 LEU 12 2HD1 LEU 12 -2.502 -3.144 -2.083 89 HD13 LEU 12 3HD1 LEU 12 -3.550 -1.731 -2.349 90 HD21 LEU 12 3HD2 LEU 12 -2.326 -4.134 0.256 91 HD22 LEU 12 1HD2 LEU 12 -4.098 -4.302 0.273 92 HD23 LEU 12 2HD2 LEU 12 -3.275 -3.412 1.577 93 H ALA 13 HN ALA 13 -1.034 -1.697 -2.523 94 HA ALA 13 HA ALA 13 -1.593 -4.202 -3.637 95 HB1 ALA 13 HB1 ALA 13 -0.489 -3.217 -5.619 96 HB2 ALA 13 HB2 ALA 13 0.271 -1.994 -4.574 97 HB3 ALA 13 HB3 ALA 13 -1.496 -2.012 -4.782 98 H ASN 14 HN ASN 14 1.372 -2.917 -2.305 99 HA ASN 14 HA ASN 14 3.044 -5.113 -3.309 100 HB2 ASN 14 HB2 ASN 14 3.328 -2.485 -1.927 101 HB3 ASN 14 HB1 ASN 14 4.564 -3.690 -1.566 102 HD21 ASN 14 1HD2 ASN 14 5.402 -1.438 -2.961 103 HD22 ASN 14 2HD2 ASN 14 5.709 -1.836 -4.590 104 H PHE 15 HN PHE 15 1.075 -4.185 -0.642 105 HA PHE 15 HA PHE 15 2.373 -6.160 1.145 106 HB2 PHE 15 HB2 PHE 15 1.736 -4.576 2.653 107 HB3 PHE 15 HB1 PHE 15 0.818 -3.730 1.415 108 HD1 PHE 15 HD2 PHE 15 0.349 -7.121 2.994 109 HD2 PHE 15 HD1 PHE 15 -1.298 -3.220 2.304 110 HE1 PHE 15 HE2 PHE 15 -1.773 -7.817 4.052 111 HE2 PHE 15 HE1 PHE 15 -3.412 -3.911 3.353 112 HZ PHE 15 HZ PHE 15 -3.656 -6.217 4.242 113 H LEU 16 HN LEU 16 -0.454 -5.495 -0.657 114 HA LEU 16 HA LEU 16 -2.075 -7.741 0.151 115 HB2 LEU 16 HB2 LEU 16 -2.434 -5.308 -0.840 116 HB3 LEU 16 HB1 LEU 16 -2.360 -6.155 -2.374 117 HG LEU 16 HG LEU 16 -4.101 -7.730 -1.490 118 HD11 LEU 16 1HD1 LEU 16 -5.361 -6.997 0.516 119 HD12 LEU 16 2HD1 LEU 16 -4.223 -5.644 0.723 120 HD13 LEU 16 3HD1 LEU 16 -3.656 -7.321 0.911 121 HD21 LEU 16 3HD2 LEU 16 -4.816 -4.769 -1.534 122 HD22 LEU 16 1HD2 LEU 16 -5.962 -6.109 -1.773 123 HD23 LEU 16 2HD2 LEU 16 -4.673 -5.817 -2.965 124 H VAL 17 HN VAL 17 0.392 -7.201 -2.278 125 HA VAL 17 HA VAL 17 -0.278 -9.018 -4.275 126 HB VAL 17 HB VAL 17 2.327 -9.410 -4.270 127 HG11 VAL 17 1HG1 VAL 17 2.637 -7.189 -5.312 128 HG12 VAL 17 2HG1 VAL 17 1.084 -6.659 -4.623 129 HG13 VAL 17 3HG1 VAL 17 1.120 -7.953 -5.845 130 HG21 VAL 17 3HG2 VAL 17 2.006 -7.101 -2.313 131 HG22 VAL 17 1HG2 VAL 17 3.539 -7.634 -3.044 132 HG23 VAL 17 2HG2 VAL 17 2.667 -8.708 -1.925 133 H ARG 18 HN ARG 18 1.358 -9.736 -1.182 134 HA ARG 18 HA ARG 18 1.673 -12.557 -1.642 135 HB2 ARG 18 HB2 ARG 18 1.388 -10.990 0.944 136 HB3 ARG 18 HB1 ARG 18 2.162 -12.565 0.763 137 HG2 ARG 18 HG2 ARG 18 3.351 -10.862 -1.162 138 HG3 ARG 18 HG1 ARG 18 3.293 -9.949 0.346 139 HD2 ARG 18 HD2 ARG 18 4.121 -12.356 1.297 140 HD3 ARG 18 HD1 ARG 18 4.854 -12.385 -0.318 141 HE ARG 18 HE ARG 18 5.396 -9.830 0.546 142 HH11 ARG 18 1HH2 ARG 18 5.809 -12.989 1.880 143 HH12 ARG 18 2HH2 ARG 18 7.210 -12.555 2.802 144 HH21 ARG 18 1HH1 ARG 18 7.220 -9.254 1.743 145 HH22 ARG 18 2HH1 ARG 18 8.005 -10.443 2.729 146 H SER 19 HN SER 19 -0.662 -10.859 0.489 147 HA SER 19 HA SER 19 -2.329 -13.224 0.798 148 HB2 SER 19 HB2 SER 19 -3.841 -11.325 1.789 149 HB3 SER 19 HB1 SER 19 -2.323 -11.712 2.594 150 HG SER 19 HG SER 19 -2.826 -9.406 2.048 151 HN1 NH2 20 H2 NH2 20 -3.811 -12.612 -2.488 152 HN2 NH2 20 H1 NH2 20 -2.491 -13.409 -1.777 Start of MODEL 16 1 H1 LYS 1 HT1 LYS 1 1.359 13.727 1.450 2 H2 LYS 1 HT2 LYS 1 2.583 12.635 1.890 3 H3 LYS 1 HT3 LYS 1 2.314 14.031 2.819 4 HA LYS 1 HA LYS 1 1.398 12.037 3.901 5 HB2 LYS 1 HB2 LYS 1 -0.743 13.146 4.353 6 HB3 LYS 1 HB1 LYS 1 0.520 14.362 4.165 7 HG2 LYS 1 HG2 LYS 1 -0.568 15.289 2.429 8 HG3 LYS 1 HG1 LYS 1 -0.612 13.739 1.587 9 HD2 LYS 1 HD2 LYS 1 -2.848 13.787 1.905 10 HD3 LYS 1 HD1 LYS 1 -2.503 13.428 3.597 11 HE2 LYS 1 HE2 LYS 1 -3.314 15.456 4.193 12 HE3 LYS 1 HE1 LYS 1 -2.115 16.247 3.152 13 HZ1 LYS 1 HZ1 LYS 1 -3.508 16.118 1.309 14 HZ2 LYS 1 HZ2 LYS 1 -4.571 16.552 2.561 15 HZ3 LYS 1 HZ3 LYS 1 -4.509 14.945 2.013 16 H CYS 2 HN CYS 2 1.418 11.681 0.755 17 HA CYS 2 HA CYS 2 -1.137 10.566 0.031 18 HB2 CYS 2 HB2 CYS 2 0.571 11.347 -1.558 19 HB3 CYS 2 HB1 CYS 2 1.687 10.105 -0.992 20 H ASN 3 HN ASN 3 1.809 9.191 1.449 21 HA ASN 3 HA ASN 3 1.469 6.454 1.199 22 HB2 ASN 3 HB2 ASN 3 2.602 8.349 3.148 23 HB3 ASN 3 HB1 ASN 3 2.264 6.750 3.807 24 HD21 ASN 3 1HD2 ASN 3 4.944 7.955 3.195 25 HD22 ASN 3 2HD2 ASN 3 5.677 6.892 2.081 26 H THR 4 HN THR 4 -0.359 8.610 3.352 27 HA THR 4 HA THR 4 -1.608 6.510 4.880 28 HB THR 4 HB THR 4 -3.058 9.046 4.591 29 HG1 THR 4 HG1 THR 4 -1.432 10.363 4.939 30 HG21 THR 4 3HG2 THR 4 -3.308 7.505 6.505 31 HG22 THR 4 1HG2 THR 4 -2.697 9.091 7.034 32 HG23 THR 4 2HG2 THR 4 -1.583 7.710 6.889 33 H ALA 5 HN ALA 5 -3.149 8.686 2.439 34 HA ALA 5 HA ALA 5 -5.293 6.637 2.145 35 HB1 ALA 5 HB1 ALA 5 -6.523 8.542 1.131 36 HB2 ALA 5 HB2 ALA 5 -5.057 9.540 1.280 37 HB3 ALA 5 HB3 ALA 5 -5.880 8.944 2.741 38 H THR 6 HN THR 6 -3.899 8.946 -0.198 39 HA THR 6 HA THR 6 -4.597 7.467 -2.501 40 HB THR 6 HB THR 6 -2.500 9.545 -1.876 41 HG1 THR 6 HG1 THR 6 -4.825 9.721 -3.464 42 HG21 THR 6 3HG2 THR 6 -1.717 8.227 -3.813 43 HG22 THR 6 1HG2 THR 6 -2.233 9.855 -4.311 44 HG23 THR 6 2HG2 THR 6 -3.296 8.458 -4.600 45 H CYS 7 HN CYS 7 -1.365 7.576 -0.905 46 HA CYS 7 HA CYS 7 -0.365 5.495 -2.721 47 HB2 CYS 7 HB2 CYS 7 0.711 6.981 -0.324 48 HB3 CYS 7 HB1 CYS 7 1.652 5.760 -1.170 49 H ALA 8 HN ALA 8 -2.234 5.472 0.100 50 HA ALA 8 HA ALA 8 -1.230 3.319 1.636 51 HB1 ALA 8 HB1 ALA 8 -3.609 3.085 2.326 52 HB2 ALA 8 HB2 ALA 8 -4.097 4.075 0.930 53 HB3 ALA 8 HB3 ALA 8 -3.127 4.795 2.237 54 H THR 9 HN THR 9 -2.966 3.324 -1.432 55 HA THR 9 HA THR 9 -3.505 0.462 -1.475 56 HB THR 9 HB THR 9 -3.306 2.241 -3.892 57 HG1 THR 9 HG1 THR 9 -5.587 2.305 -2.284 58 HG21 THR 9 3HG2 THR 9 -4.036 -0.103 -4.143 59 HG22 THR 9 1HG2 THR 9 -5.361 1.023 -4.518 60 HG23 THR 9 2HG2 THR 9 -5.329 0.176 -2.953 61 H GLN 10 HN GLN 10 -0.991 2.611 -2.647 62 HA GLN 10 HA GLN 10 0.431 0.812 -4.350 63 HB2 GLN 10 HB2 GLN 10 1.143 2.995 -4.572 64 HB3 GLN 10 HB1 GLN 10 0.879 3.356 -2.869 65 HG2 GLN 10 HG2 GLN 10 2.968 2.566 -2.234 66 HG3 GLN 10 HG1 GLN 10 3.098 1.486 -3.623 67 HE21 GLN 10 1HE2 GLN 10 3.483 2.555 -5.786 68 HE22 GLN 10 2HE2 GLN 10 4.307 4.048 -5.828 69 H ARG 11 HN ARG 11 1.193 1.730 -0.954 70 HA ARG 11 HA ARG 11 3.135 -0.329 -0.532 71 HB2 ARG 11 HB2 ARG 11 1.222 1.081 1.369 72 HB3 ARG 11 HB1 ARG 11 2.659 0.187 1.868 73 HG2 ARG 11 HG2 ARG 11 3.327 2.084 -0.216 74 HG3 ARG 11 HG1 ARG 11 2.531 2.903 1.128 75 HD2 ARG 11 HD2 ARG 11 4.968 1.095 1.316 76 HD3 ARG 11 HD1 ARG 11 4.923 2.848 1.594 77 HE ARG 11 HE ARG 11 3.948 0.801 3.445 78 HH11 ARG 11 1HH2 ARG 11 3.711 4.061 2.322 79 HH12 ARG 11 2HH2 ARG 11 3.066 4.662 3.812 80 HH21 ARG 11 1HH1 ARG 11 3.106 1.578 5.391 81 HH22 ARG 11 2HH1 ARG 11 2.725 3.260 5.548 82 H LEU 12 HN LEU 12 -0.339 -0.232 -0.497 83 HA LEU 12 HA LEU 12 -0.817 -2.737 0.847 84 HB2 LEU 12 HB2 LEU 12 -2.564 -1.224 0.844 85 HB3 LEU 12 HB1 LEU 12 -2.257 -0.730 -0.810 86 HG LEU 12 HG LEU 12 -4.382 -2.044 -0.412 87 HD11 LEU 12 1HD1 LEU 12 -4.141 -3.419 -2.447 88 HD12 LEU 12 2HD1 LEU 12 -2.376 -3.200 -2.371 89 HD13 LEU 12 3HD1 LEU 12 -3.435 -1.799 -2.660 90 HD21 LEU 12 3HD2 LEU 12 -2.378 -4.305 -0.086 91 HD22 LEU 12 1HD2 LEU 12 -4.140 -4.505 -0.235 92 HD23 LEU 12 2HD2 LEU 12 -3.456 -3.676 1.183 93 H ALA 13 HN ALA 13 -0.876 -1.792 -2.588 94 HA ALA 13 HA ALA 13 -1.296 -4.307 -3.766 95 HB1 ALA 13 HB1 ALA 13 -0.050 -3.277 -5.638 96 HB2 ALA 13 HB2 ALA 13 0.587 -2.047 -4.522 97 HB3 ALA 13 HB3 ALA 13 -1.155 -2.103 -4.884 98 H ASN 14 HN ASN 14 1.465 -2.974 -2.121 99 HA ASN 14 HA ASN 14 3.320 -5.077 -2.994 100 HB2 ASN 14 HB2 ASN 14 3.362 -2.474 -1.538 101 HB3 ASN 14 HB1 ASN 14 4.597 -3.644 -1.075 102 HD21 ASN 14 1HD2 ASN 14 3.912 -1.185 -3.301 103 HD22 ASN 14 2HD2 ASN 14 5.067 -1.595 -4.489 104 H PHE 15 HN PHE 15 1.065 -4.257 -0.513 105 HA PHE 15 HA PHE 15 2.234 -6.248 1.346 106 HB2 PHE 15 HB2 PHE 15 1.393 -4.733 2.827 107 HB3 PHE 15 HB1 PHE 15 0.606 -3.865 1.516 108 HD1 PHE 15 HD1 PHE 15 0.036 -7.296 2.982 109 HD2 PHE 15 HD2 PHE 15 -1.615 -3.428 2.125 110 HE1 PHE 15 HE1 PHE 15 -2.183 -8.051 3.767 111 HE2 PHE 15 HE2 PHE 15 -3.822 -4.184 2.898 112 HZ PHE 15 HZ PHE 15 -4.116 -6.504 3.732 113 H LEU 16 HN LEU 16 -0.361 -5.642 -0.776 114 HA LEU 16 HA LEU 16 -2.009 -7.936 -0.176 115 HB2 LEU 16 HB2 LEU 16 -2.362 -5.522 -1.160 116 HB3 LEU 16 HB1 LEU 16 -1.987 -6.294 -2.691 117 HG LEU 16 HG LEU 16 -3.721 -8.046 -2.031 118 HD11 LEU 16 1HD1 LEU 16 -5.418 -7.253 -0.399 119 HD12 LEU 16 2HD1 LEU 16 -4.427 -5.807 -0.092 120 HD13 LEU 16 3HD1 LEU 16 -3.817 -7.416 0.361 121 HD21 LEU 16 3HD2 LEU 16 -4.586 -5.161 -2.499 122 HD22 LEU 16 1HD2 LEU 16 -5.578 -6.599 -2.837 123 HD23 LEU 16 2HD2 LEU 16 -4.086 -6.309 -3.764 124 H VAL 17 HN VAL 17 0.885 -7.467 -1.907 125 HA VAL 17 HA VAL 17 0.732 -9.064 -4.189 126 HB VAL 17 HB VAL 17 2.928 -8.907 -2.097 127 HG11 VAL 17 1HG1 VAL 17 4.441 -9.473 -3.972 128 HG12 VAL 17 2HG1 VAL 17 3.034 -9.645 -5.048 129 HG13 VAL 17 3HG1 VAL 17 3.258 -10.772 -3.689 130 HG21 VAL 17 3HG2 VAL 17 2.410 -7.271 -4.610 131 HG22 VAL 17 1HG2 VAL 17 3.816 -7.099 -3.534 132 HG23 VAL 17 2HG2 VAL 17 2.187 -6.701 -2.939 133 H ARG 18 HN ARG 18 1.301 -10.126 -0.823 134 HA ARG 18 HA ARG 18 1.496 -12.938 -1.447 135 HB2 ARG 18 HB2 ARG 18 2.142 -11.427 0.640 136 HB3 ARG 18 HB1 ARG 18 0.529 -11.881 1.189 137 HG2 ARG 18 HG2 ARG 18 2.119 -14.124 0.124 138 HG3 ARG 18 HG1 ARG 18 2.780 -13.395 1.588 139 HD2 ARG 18 HD2 ARG 18 0.524 -13.622 2.667 140 HD3 ARG 18 HD1 ARG 18 -0.027 -14.498 1.226 141 HE ARG 18 HE ARG 18 2.289 -15.823 1.867 142 HH11 ARG 18 1HH2 ARG 18 -0.497 -14.840 3.657 143 HH12 ARG 18 2HH2 ARG 18 -0.401 -16.158 4.775 144 HH21 ARG 18 1HH1 ARG 18 2.421 -17.544 3.320 145 HH22 ARG 18 2HH1 ARG 18 1.247 -17.688 4.585 146 H SER 19 HN SER 19 -1.182 -10.898 -0.232 147 HA SER 19 HA SER 19 -3.210 -12.416 -1.599 148 HB2 SER 19 HB2 SER 19 -3.723 -14.028 -0.072 149 HB3 SER 19 HB1 SER 19 -2.118 -13.708 0.576 150 HG SER 19 HG SER 19 -3.062 -12.205 1.991 151 HN1 NH2 20 H2 NH2 20 -5.527 -10.347 0.559 152 HN2 NH2 20 H1 NH2 20 -5.350 -12.012 0.287 Start of MODEL 17 1 H1 LYS 1 HT1 LYS 1 0.956 14.924 2.837 2 H2 LYS 1 HT2 LYS 1 -0.380 14.311 1.982 3 H3 LYS 1 HT3 LYS 1 1.193 14.090 1.379 4 HA LYS 1 HA LYS 1 1.755 12.574 3.108 5 HB2 LYS 1 HB2 LYS 1 -0.526 14.026 4.292 6 HB3 LYS 1 HB1 LYS 1 -0.487 12.305 4.677 7 HG2 LYS 1 HG2 LYS 1 0.819 13.282 6.381 8 HG3 LYS 1 HG1 LYS 1 2.016 12.693 5.225 9 HD2 LYS 1 HD2 LYS 1 2.385 14.866 4.336 10 HD3 LYS 1 HD1 LYS 1 0.929 15.508 5.097 11 HE2 LYS 1 HE2 LYS 1 2.183 14.709 7.324 12 HE3 LYS 1 HE1 LYS 1 3.611 14.970 6.302 13 HZ1 LYS 1 HZ1 LYS 1 3.074 17.166 5.948 14 HZ2 LYS 1 HZ2 LYS 1 2.572 16.970 7.558 15 HZ3 LYS 1 HZ3 LYS 1 1.430 16.945 6.301 16 H CYS 2 HN CYS 2 0.870 12.101 0.554 17 HA CYS 2 HA CYS 2 -1.604 10.700 0.277 18 HB2 CYS 2 HB2 CYS 2 -0.636 9.973 -1.819 19 HB3 CYS 2 HB1 CYS 2 -0.061 11.610 -1.512 20 H ASN 3 HN ASN 3 1.469 9.728 1.639 21 HA ASN 3 HA ASN 3 1.546 6.958 1.417 22 HB2 ASN 3 HB2 ASN 3 2.280 9.015 3.400 23 HB3 ASN 3 HB1 ASN 3 2.142 7.384 4.058 24 HD21 ASN 3 1HD2 ASN 3 4.537 7.364 4.316 25 HD22 ASN 3 2HD2 ASN 3 5.532 7.095 2.958 26 H THR 4 HN THR 4 -0.608 8.894 3.452 27 HA THR 4 HA THR 4 -1.742 6.678 4.906 28 HB THR 4 HB THR 4 -2.759 9.474 4.328 29 HG1 THR 4 HG1 THR 4 -0.921 8.360 6.108 30 HG21 THR 4 3HG2 THR 4 -4.519 7.969 5.189 31 HG22 THR 4 1HG2 THR 4 -4.056 9.178 6.410 32 HG23 THR 4 2HG2 THR 4 -3.456 7.507 6.539 33 H ALA 5 HN ALA 5 -3.200 8.691 2.278 34 HA ALA 5 HA ALA 5 -5.279 6.591 1.961 35 HB1 ALA 5 HB1 ALA 5 -6.422 8.387 0.684 36 HB2 ALA 5 HB2 ALA 5 -4.977 9.408 0.872 37 HB3 ALA 5 HB3 ALA 5 -5.920 8.928 2.303 38 H THR 6 HN THR 6 -3.703 8.687 -0.495 39 HA THR 6 HA THR 6 -4.194 6.782 -2.597 40 HB THR 6 HB THR 6 -2.364 9.187 -2.396 41 HG1 THR 6 HG1 THR 6 -4.886 9.101 -2.193 42 HG21 THR 6 3HG2 THR 6 -1.763 7.715 -4.288 43 HG22 THR 6 1HG2 THR 6 -2.508 9.227 -4.862 44 HG23 THR 6 2HG2 THR 6 -3.460 7.724 -4.825 45 H CYS 7 HN CYS 7 -1.075 7.755 -1.073 46 HA CYS 7 HA CYS 7 0.399 5.732 -2.552 47 HB2 CYS 7 HB2 CYS 7 0.994 7.480 -0.163 48 HB3 CYS 7 HB1 CYS 7 2.204 6.453 -0.920 49 H ALA 8 HN ALA 8 -1.680 5.545 0.111 50 HA ALA 8 HA ALA 8 -0.325 3.546 1.707 51 HB1 ALA 8 HB1 ALA 8 -2.601 3.285 2.683 52 HB2 ALA 8 HB2 ALA 8 -3.272 4.235 1.337 53 HB3 ALA 8 HB3 ALA 8 -2.167 5.001 2.503 54 H THR 9 HN THR 9 -2.906 3.352 -0.762 55 HA THR 9 HA THR 9 -3.195 0.524 -0.810 56 HB THR 9 HB THR 9 -4.183 0.987 -3.042 57 HG1 THR 9 HG1 THR 9 -3.378 3.662 -2.683 58 HG21 THR 9 3HG2 THR 9 -5.487 1.503 -1.008 59 HG22 THR 9 1HG2 THR 9 -5.845 2.661 -2.311 60 HG23 THR 9 2HG2 THR 9 -4.773 3.133 -0.971 61 H GLN 10 HN GLN 10 -0.867 2.659 -2.379 62 HA GLN 10 HA GLN 10 0.248 0.903 -4.303 63 HB2 GLN 10 HB2 GLN 10 0.790 3.419 -3.057 64 HB3 GLN 10 HB1 GLN 10 2.284 2.481 -3.032 65 HG2 GLN 10 HG2 GLN 10 0.573 3.086 -5.460 66 HG3 GLN 10 HG1 GLN 10 2.180 3.726 -5.120 67 HE21 GLN 10 1HE2 GLN 10 1.624 2.206 -7.502 68 HE22 GLN 10 2HE2 GLN 10 2.488 0.739 -7.404 69 H ARG 11 HN ARG 11 1.455 1.528 -0.985 70 HA ARG 11 HA ARG 11 3.295 -0.687 -0.960 71 HB2 ARG 11 HB2 ARG 11 2.050 1.240 0.933 72 HB3 ARG 11 HB1 ARG 11 2.616 -0.264 1.659 73 HG2 ARG 11 HG2 ARG 11 4.808 0.132 0.373 74 HG3 ARG 11 HG1 ARG 11 4.218 1.773 0.108 75 HD2 ARG 11 HD2 ARG 11 5.258 2.189 2.114 76 HD3 ARG 11 HD1 ARG 11 3.781 1.486 2.802 77 HE ARG 11 HE ARG 11 5.709 -0.550 2.027 78 HH11 ARG 11 1HH2 ARG 11 4.772 1.732 4.445 79 HH12 ARG 11 2HH2 ARG 11 5.505 0.852 5.742 80 HH21 ARG 11 1HH1 ARG 11 6.670 -1.704 3.712 81 HH22 ARG 11 2HH1 ARG 11 6.579 -1.090 5.329 82 H LEU 12 HN LEU 12 -0.100 -0.270 -0.377 83 HA LEU 12 HA LEU 12 -0.747 -2.733 0.941 84 HB2 LEU 12 HB2 LEU 12 -1.961 -0.423 0.224 85 HB3 LEU 12 HB1 LEU 12 -2.577 -1.491 -1.033 86 HG LEU 12 HG LEU 12 -4.006 -1.348 1.018 87 HD11 LEU 12 1HD1 LEU 12 -4.368 -3.801 1.118 88 HD12 LEU 12 2HD1 LEU 12 -2.795 -4.051 0.324 89 HD13 LEU 12 3HD1 LEU 12 -4.117 -3.246 -0.554 90 HD21 LEU 12 3HD2 LEU 12 -1.654 -2.859 2.227 91 HD22 LEU 12 1HD2 LEU 12 -3.228 -2.601 3.016 92 HD23 LEU 12 2HD2 LEU 12 -2.168 -1.214 2.670 93 H ALA 13 HN ALA 13 -1.147 -1.803 -2.474 94 HA ALA 13 HA ALA 13 -1.801 -4.273 -3.603 95 HB1 ALA 13 HB1 ALA 13 -0.705 -3.297 -5.600 96 HB2 ALA 13 HB2 ALA 13 0.126 -2.122 -4.553 97 HB3 ALA 13 HB3 ALA 13 -1.645 -2.067 -4.721 98 H ASN 14 HN ASN 14 1.221 -3.073 -2.357 99 HA ASN 14 HA ASN 14 2.841 -5.303 -3.369 100 HB2 ASN 14 HB2 ASN 14 3.230 -2.741 -1.821 101 HB3 ASN 14 HB1 ASN 14 4.519 -3.937 -1.890 102 HD21 ASN 14 1HD2 ASN 14 3.285 -1.235 -3.490 103 HD22 ASN 14 2HD2 ASN 14 4.004 -1.490 -5.016 104 H PHE 15 HN PHE 15 0.934 -4.353 -0.678 105 HA PHE 15 HA PHE 15 2.267 -6.271 1.133 106 HB2 PHE 15 HB2 PHE 15 1.636 -4.686 2.633 107 HB3 PHE 15 HB1 PHE 15 0.822 -3.807 1.351 108 HD1 PHE 15 HD1 PHE 15 -1.522 -5.113 0.625 109 HD2 PHE 15 HD2 PHE 15 0.326 -5.137 4.488 110 HE1 PHE 15 HE1 PHE 15 -3.705 -5.618 1.644 111 HE2 PHE 15 HE2 PHE 15 -1.868 -5.642 5.520 112 HZ PHE 15 HZ PHE 15 -3.886 -5.889 4.105 113 H LEU 16 HN LEU 16 -0.354 -5.836 -0.944 114 HA LEU 16 HA LEU 16 -2.034 -8.017 0.039 115 HB2 LEU 16 HB2 LEU 16 -2.565 -5.635 -0.813 116 HB3 LEU 16 HB1 LEU 16 -2.252 -6.276 -2.418 117 HG LEU 16 HG LEU 16 -3.917 -8.176 -1.472 118 HD11 LEU 16 1HD1 LEU 16 -5.720 -7.031 -0.210 119 HD12 LEU 16 2HD1 LEU 16 -4.749 -5.540 -0.192 120 HD13 LEU 16 3HD1 LEU 16 -4.183 -6.981 0.686 121 HD21 LEU 16 3HD2 LEU 16 -4.707 -5.489 -2.674 122 HD22 LEU 16 1HD2 LEU 16 -5.678 -6.979 -2.749 123 HD23 LEU 16 2HD2 LEU 16 -4.111 -6.894 -3.590 124 H VAL 17 HN VAL 17 0.498 -7.489 -2.274 125 HA VAL 17 HA VAL 17 -0.183 -9.232 -4.359 126 HB VAL 17 HB VAL 17 2.385 -9.551 -4.451 127 HG11 VAL 17 1HG1 VAL 17 2.708 -7.213 -5.186 128 HG12 VAL 17 2HG1 VAL 17 1.188 -6.758 -4.380 129 HG13 VAL 17 3HG1 VAL 17 1.160 -7.868 -5.771 130 HG21 VAL 17 3HG2 VAL 17 2.150 -7.525 -2.192 131 HG22 VAL 17 1HG2 VAL 17 3.656 -7.979 -3.024 132 HG23 VAL 17 2HG2 VAL 17 2.788 -9.180 -2.038 133 H ARG 18 HN ARG 18 1.056 -9.966 -1.137 134 HA ARG 18 HA ARG 18 1.713 -12.731 -1.598 135 HB2 ARG 18 HB2 ARG 18 0.776 -11.465 0.988 136 HB3 ARG 18 HB1 ARG 18 1.940 -12.774 0.782 137 HG2 ARG 18 HG2 ARG 18 2.909 -10.604 -0.754 138 HG3 ARG 18 HG1 ARG 18 2.414 -9.931 0.799 139 HD2 ARG 18 HD2 ARG 18 3.918 -11.287 2.009 140 HD3 ARG 18 HD1 ARG 18 4.073 -12.453 0.681 141 HE ARG 18 HE ARG 18 4.906 -9.922 -0.300 142 HH11 ARG 18 1HH2 ARG 18 5.814 -12.332 2.001 143 HH12 ARG 18 2HH2 ARG 18 7.503 -11.966 1.912 144 HH21 ARG 18 1HH1 ARG 18 7.108 -9.435 -0.424 145 HH22 ARG 18 2HH1 ARG 18 8.236 -10.328 0.542 146 H SER 19 HN SER 19 -1.104 -11.360 0.165 147 HA SER 19 HA SER 19 -2.666 -13.751 -0.721 148 HB2 SER 19 HB2 SER 19 -3.046 -12.197 1.841 149 HB3 SER 19 HB1 SER 19 -3.639 -13.809 1.457 150 HG SER 19 HG SER 19 -1.283 -13.060 2.513 151 HN1 NH2 20 H2 NH2 20 -4.175 -9.955 -0.945 152 HN2 NH2 20 H1 NH2 20 -2.641 -10.242 -0.276 Start of MODEL 18 1 H1 LYS 1 HT1 LYS 1 1.115 14.992 2.167 2 H2 LYS 1 HT2 LYS 1 -0.574 14.857 2.286 3 H3 LYS 1 HT3 LYS 1 0.247 14.147 0.980 4 HA LYS 1 HA LYS 1 1.496 12.866 2.890 5 HB2 LYS 1 HB2 LYS 1 -0.747 14.327 4.078 6 HB3 LYS 1 HB1 LYS 1 -0.803 12.602 4.441 7 HG2 LYS 1 HG2 LYS 1 0.839 12.856 5.956 8 HG3 LYS 1 HG1 LYS 1 1.909 13.478 4.698 9 HD2 LYS 1 HD2 LYS 1 1.795 15.515 5.640 10 HD3 LYS 1 HD1 LYS 1 0.063 15.549 5.306 11 HE2 LYS 1 HE2 LYS 1 0.972 13.963 7.677 12 HE3 LYS 1 HE1 LYS 1 0.971 15.733 7.813 13 HZ1 LYS 1 HZ1 LYS 1 -1.332 15.302 6.531 14 HZ2 LYS 1 HZ2 LYS 1 -1.211 15.440 8.219 15 HZ3 LYS 1 HZ3 LYS 1 -1.261 13.905 7.492 16 H CYS 2 HN CYS 2 0.918 12.006 0.523 17 HA CYS 2 HA CYS 2 -1.615 10.642 0.169 18 HB2 CYS 2 HB2 CYS 2 -0.553 9.837 -1.843 19 HB3 CYS 2 HB1 CYS 2 0.021 11.484 -1.588 20 H ASN 3 HN ASN 3 1.429 9.818 1.679 21 HA ASN 3 HA ASN 3 1.577 7.048 1.620 22 HB2 ASN 3 HB2 ASN 3 2.464 7.333 3.975 23 HB3 ASN 3 HB1 ASN 3 3.165 8.438 2.791 24 HD21 ASN 3 1HD2 ASN 3 3.120 10.612 3.371 25 HD22 ASN 3 2HD2 ASN 3 2.066 11.292 4.529 26 H THR 4 HN THR 4 -0.752 9.023 3.411 27 HA THR 4 HA THR 4 -1.803 6.876 5.025 28 HB THR 4 HB THR 4 -2.902 9.559 4.152 29 HG1 THR 4 HG1 THR 4 -1.440 10.193 5.497 30 HG21 THR 4 3HG2 THR 4 -4.701 8.050 4.926 31 HG22 THR 4 1HG2 THR 4 -4.405 9.353 6.102 32 HG23 THR 4 2HG2 THR 4 -3.774 7.717 6.408 33 H ALA 5 HN ALA 5 -3.369 8.579 2.252 34 HA ALA 5 HA ALA 5 -5.156 6.215 1.958 35 HB1 ALA 5 HB1 ALA 5 -6.528 7.820 0.651 36 HB2 ALA 5 HB2 ALA 5 -5.246 9.039 0.846 37 HB3 ALA 5 HB3 ALA 5 -6.130 8.441 2.270 38 H THR 6 HN THR 6 -3.862 8.506 -0.462 39 HA THR 6 HA THR 6 -4.086 6.724 -2.652 40 HB THR 6 HB THR 6 -2.026 8.903 -2.489 41 HG1 THR 6 HG1 THR 6 -4.017 10.226 -2.979 42 HG21 THR 6 3HG2 THR 6 -2.361 7.699 -4.620 43 HG22 THR 6 1HG2 THR 6 -2.890 9.394 -4.751 44 HG23 THR 6 2HG2 THR 6 -4.095 8.098 -4.564 45 H CYS 7 HN CYS 7 -1.079 7.580 -0.860 46 HA CYS 7 HA CYS 7 0.462 5.614 -2.377 47 HB2 CYS 7 HB2 CYS 7 0.961 7.399 0.002 48 HB3 CYS 7 HB1 CYS 7 2.206 6.335 -0.645 49 H ALA 8 HN ALA 8 -1.584 5.420 0.358 50 HA ALA 8 HA ALA 8 -0.180 3.329 1.808 51 HB1 ALA 8 HB1 ALA 8 -2.363 3.158 2.985 52 HB2 ALA 8 HB2 ALA 8 -3.100 4.184 1.732 53 HB3 ALA 8 HB3 ALA 8 -1.849 4.852 2.807 54 H THR 9 HN THR 9 -2.535 3.402 -0.823 55 HA THR 9 HA THR 9 -3.141 0.550 -0.723 56 HB THR 9 HB THR 9 -4.121 1.197 -3.027 57 HG1 THR 9 HG1 THR 9 -4.310 3.577 -3.093 58 HG21 THR 9 3HG2 THR 9 -5.454 1.090 -0.952 59 HG22 THR 9 1HG2 THR 9 -5.971 2.451 -1.975 60 HG23 THR 9 2HG2 THR 9 -4.950 2.749 -0.548 61 H GLN 10 HN GLN 10 -0.933 2.645 -2.474 62 HA GLN 10 HA GLN 10 -0.018 0.801 -4.460 63 HB2 GLN 10 HB2 GLN 10 0.655 2.967 -4.884 64 HB3 GLN 10 HB1 GLN 10 0.835 3.349 -3.173 65 HG2 GLN 10 HG2 GLN 10 2.958 2.213 -3.066 66 HG3 GLN 10 HG1 GLN 10 2.755 1.568 -4.696 67 HE21 GLN 10 1HE2 GLN 10 2.186 4.904 -3.449 68 HE22 GLN 10 2HE2 GLN 10 3.268 5.652 -4.536 69 H ARG 11 HN ARG 11 1.536 1.720 -1.359 70 HA ARG 11 HA ARG 11 3.490 -0.382 -1.387 71 HB2 ARG 11 HB2 ARG 11 3.263 1.809 0.020 72 HB3 ARG 11 HB1 ARG 11 2.239 0.841 1.082 73 HG2 ARG 11 HG2 ARG 11 4.182 0.252 2.095 74 HG3 ARG 11 HG1 ARG 11 4.401 -0.819 0.710 75 HD2 ARG 11 HD2 ARG 11 5.982 0.554 -0.273 76 HD3 ARG 11 HD1 ARG 11 5.258 2.032 0.392 77 HE ARG 11 HE ARG 11 6.121 0.587 2.621 78 HH11 ARG 11 1HH2 ARG 11 7.499 1.879 -0.271 79 HH12 ARG 11 2HH2 ARG 11 9.055 2.148 0.438 80 HH21 ARG 11 1HH1 ARG 11 8.149 0.934 3.554 81 HH22 ARG 11 2HH1 ARG 11 9.424 1.614 2.599 82 H LEU 12 HN LEU 12 0.139 -0.159 -0.488 83 HA LEU 12 HA LEU 12 -0.021 -2.612 1.036 84 HB2 LEU 12 HB2 LEU 12 -1.631 -1.035 1.507 85 HB3 LEU 12 HB1 LEU 12 -1.777 -0.547 -0.171 86 HG LEU 12 HG LEU 12 -3.773 -1.740 0.811 87 HD11 LEU 12 1HD1 LEU 12 -4.175 -3.130 -1.186 88 HD12 LEU 12 2HD1 LEU 12 -2.448 -3.014 -1.601 89 HD13 LEU 12 3HD1 LEU 12 -3.466 -1.554 -1.614 90 HD21 LEU 12 3HD2 LEU 12 -1.882 -4.109 0.618 91 HD22 LEU 12 1HD2 LEU 12 -3.626 -4.207 0.961 92 HD23 LEU 12 2HD2 LEU 12 -2.534 -3.414 2.121 93 H ALA 13 HN ALA 13 -0.992 -1.722 -2.278 94 HA ALA 13 HA ALA 13 -1.878 -4.233 -3.192 95 HB1 ALA 13 HB1 ALA 13 -1.191 -3.308 -5.380 96 HB2 ALA 13 HB2 ALA 13 -0.195 -2.095 -4.541 97 HB3 ALA 13 HB3 ALA 13 -1.967 -2.060 -4.375 98 H ASN 14 HN ASN 14 1.282 -3.034 -2.438 99 HA ASN 14 HA ASN 14 2.726 -5.231 -3.745 100 HB2 ASN 14 HB2 ASN 14 3.345 -2.689 -2.250 101 HB3 ASN 14 HB1 ASN 14 4.607 -3.903 -2.454 102 HD21 ASN 14 1HD2 ASN 14 1.993 -2.915 -4.728 103 HD22 ASN 14 2HD2 ASN 14 3.055 -2.468 -5.986 104 H PHE 15 HN PHE 15 1.273 -4.283 -0.759 105 HA PHE 15 HA PHE 15 2.825 -6.299 0.764 106 HB2 PHE 15 HB2 PHE 15 2.499 -4.718 2.372 107 HB3 PHE 15 HB1 PHE 15 1.414 -3.836 1.306 108 HD1 PHE 15 HD2 PHE 15 1.130 -7.204 2.980 109 HD2 PHE 15 HD1 PHE 15 -0.530 -3.277 2.488 110 HE1 PHE 15 HE2 PHE 15 -0.804 -7.830 4.386 111 HE2 PHE 15 HE1 PHE 15 -2.455 -3.901 3.886 112 HZ PHE 15 HZ PHE 15 -2.596 -6.186 4.850 113 H LEU 16 HN LEU 16 -0.239 -5.591 -0.537 114 HA LEU 16 HA LEU 16 -1.786 -7.750 0.573 115 HB2 LEU 16 HB2 LEU 16 -2.297 -5.381 -0.363 116 HB3 LEU 16 HB1 LEU 16 -2.273 -6.155 -1.938 117 HG LEU 16 HG LEU 16 -3.884 -7.871 -0.809 118 HD11 LEU 16 1HD1 LEU 16 -5.265 -6.823 0.965 119 HD12 LEU 16 2HD1 LEU 16 -4.203 -5.395 0.933 120 HD13 LEU 16 3HD1 LEU 16 -3.566 -6.967 1.474 121 HD21 LEU 16 3HD2 LEU 16 -4.728 -5.020 -1.470 122 HD22 LEU 16 1HD2 LEU 16 -5.799 -6.440 -1.481 123 HD23 LEU 16 2HD2 LEU 16 -4.469 -6.320 -2.657 124 H VAL 17 HN VAL 17 0.517 -7.492 -1.934 125 HA VAL 17 HA VAL 17 -0.297 -9.193 -3.975 126 HB VAL 17 HB VAL 17 2.186 -9.760 -4.057 127 HG11 VAL 17 1HG1 VAL 17 2.870 -7.420 -4.470 128 HG12 VAL 17 2HG1 VAL 17 1.422 -6.849 -3.607 129 HG13 VAL 17 3HG1 VAL 17 1.252 -7.740 -5.138 130 HG21 VAL 17 3HG2 VAL 17 2.173 -8.036 -1.545 131 HG22 VAL 17 1HG2 VAL 17 3.625 -8.607 -2.401 132 HG23 VAL 17 2HG2 VAL 17 2.545 -9.775 -1.604 133 H ARG 18 HN ARG 18 0.926 -10.092 -0.754 134 HA ARG 18 HA ARG 18 1.346 -12.830 -1.003 135 HB2 ARG 18 HB2 ARG 18 0.399 -10.948 1.088 136 HB3 ARG 18 HB1 ARG 18 0.099 -12.658 1.410 137 HG2 ARG 18 HG2 ARG 18 2.796 -12.042 0.366 138 HG3 ARG 18 HG1 ARG 18 2.454 -11.398 1.972 139 HD2 ARG 18 HD2 ARG 18 1.478 -13.848 2.372 140 HD3 ARG 18 HD1 ARG 18 2.624 -14.250 1.077 141 HE ARG 18 HE ARG 18 3.869 -12.497 2.991 142 HH11 ARG 18 1HH2 ARG 18 2.782 -15.738 2.492 143 HH12 ARG 18 2HH2 ARG 18 3.956 -16.432 3.560 144 HH21 ARG 18 1HH1 ARG 18 5.402 -13.392 4.384 145 HH22 ARG 18 2HH1 ARG 18 5.436 -15.106 4.630 146 H SER 19 HN SER 19 -1.803 -11.409 -0.017 147 HA SER 19 HA SER 19 -3.266 -13.863 -0.376 148 HB2 SER 19 HB2 SER 19 -3.684 -11.497 0.850 149 HB3 SER 19 HB1 SER 19 -4.603 -11.210 -0.625 150 HG SER 19 HG SER 19 -6.012 -12.680 -0.036 151 HN1 NH2 20 H2 NH2 20 -4.910 -13.288 -3.617 152 HN2 NH2 20 H1 NH2 20 -5.330 -13.674 -2.018 Start of MODEL 19 1 H1 LYS 1 HT1 LYS 1 0.863 11.666 4.266 2 H2 LYS 1 HT2 LYS 1 1.853 13.035 4.447 3 H3 LYS 1 HT3 LYS 1 2.462 11.634 3.701 4 HA LYS 1 HA LYS 1 0.617 13.661 2.624 5 HB2 LYS 1 HB2 LYS 1 3.081 12.113 1.767 6 HB3 LYS 1 HB1 LYS 1 2.211 13.205 0.688 7 HG2 LYS 1 HG2 LYS 1 3.460 14.875 1.539 8 HG3 LYS 1 HG1 LYS 1 2.551 14.678 3.038 9 HD2 LYS 1 HD2 LYS 1 4.500 12.616 2.991 10 HD3 LYS 1 HD1 LYS 1 5.326 14.108 2.540 11 HE2 LYS 1 HE2 LYS 1 3.487 13.907 4.948 12 HE3 LYS 1 HE1 LYS 1 5.247 13.698 5.040 13 HZ1 LYS 1 HZ1 LYS 1 3.803 16.066 3.972 14 HZ2 LYS 1 HZ2 LYS 1 5.486 15.846 3.892 15 HZ3 LYS 1 HZ3 LYS 1 4.716 16.003 5.399 16 H CYS 2 HN CYS 2 1.492 11.549 0.240 17 HA CYS 2 HA CYS 2 -1.180 10.540 -0.141 18 HB2 CYS 2 HB2 CYS 2 -0.183 9.521 -2.091 19 HB3 CYS 2 HB1 CYS 2 0.607 11.079 -1.860 20 H ASN 3 HN ASN 3 1.633 9.332 1.539 21 HA ASN 3 HA ASN 3 1.412 6.571 1.538 22 HB2 ASN 3 HB2 ASN 3 1.861 8.523 3.808 23 HB3 ASN 3 HB1 ASN 3 2.170 6.791 3.944 24 HD21 ASN 3 1HD2 ASN 3 3.337 9.799 2.537 25 HD22 ASN 3 2HD2 ASN 3 4.781 9.155 1.896 26 H THR 4 HN THR 4 -0.540 8.803 3.527 27 HA THR 4 HA THR 4 -2.064 6.726 4.814 28 HB THR 4 HB THR 4 -3.540 9.020 5.022 29 HG1 THR 4 HG1 THR 4 -0.971 10.040 5.016 30 HG21 THR 4 3HG2 THR 4 -2.573 7.694 6.868 31 HG22 THR 4 1HG2 THR 4 -2.237 9.429 7.080 32 HG23 THR 4 2HG2 THR 4 -0.961 8.342 6.482 33 H ALA 5 HN ALA 5 -2.981 9.001 2.160 34 HA ALA 5 HA ALA 5 -5.462 7.410 1.778 35 HB1 ALA 5 HB1 ALA 5 -6.122 9.384 0.423 36 HB2 ALA 5 HB2 ALA 5 -4.494 10.062 0.661 37 HB3 ALA 5 HB3 ALA 5 -5.579 9.841 2.055 38 H THR 6 HN THR 6 -3.358 9.045 -0.624 39 HA THR 6 HA THR 6 -4.162 7.240 -2.722 40 HB THR 6 HB THR 6 -1.657 8.815 -2.950 41 HG1 THR 6 HG1 THR 6 -3.406 10.633 -3.120 42 HG21 THR 6 3HG2 THR 6 -2.778 7.820 -4.908 43 HG22 THR 6 1HG2 THR 6 -2.784 9.597 -5.001 44 HG23 THR 6 2HG2 THR 6 -4.259 8.727 -4.515 45 H CYS 7 HN CYS 7 -0.978 7.575 -1.067 46 HA CYS 7 HA CYS 7 0.114 5.276 -2.469 47 HB2 CYS 7 HB2 CYS 7 0.950 6.963 -0.113 48 HB3 CYS 7 HB1 CYS 7 1.958 5.665 -0.745 49 H ALA 8 HN ALA 8 -2.057 5.494 0.119 50 HA ALA 8 HA ALA 8 -1.195 3.441 1.897 51 HB1 ALA 8 HB1 ALA 8 -3.610 3.369 2.487 52 HB2 ALA 8 HB2 ALA 8 -3.984 4.282 1.006 53 HB3 ALA 8 HB3 ALA 8 -3.035 5.043 2.305 54 H THR 9 HN THR 9 -3.257 3.236 -1.024 55 HA THR 9 HA THR 9 -3.561 0.348 -0.875 56 HB THR 9 HB THR 9 -3.911 2.227 -3.230 57 HG1 THR 9 HG1 THR 9 -5.819 1.508 -1.269 58 HG21 THR 9 3HG2 THR 9 -4.036 -0.185 -3.748 59 HG22 THR 9 1HG2 THR 9 -5.631 0.589 -3.903 60 HG23 THR 9 2HG2 THR 9 -5.253 -0.390 -2.466 61 H GLN 10 HN GLN 10 -1.398 2.578 -2.496 62 HA GLN 10 HA GLN 10 -0.142 0.842 -4.357 63 HB2 GLN 10 HB2 GLN 10 0.455 3.041 -4.669 64 HB3 GLN 10 HB1 GLN 10 0.371 3.405 -2.949 65 HG2 GLN 10 HG2 GLN 10 2.560 2.749 -2.562 66 HG3 GLN 10 HG1 GLN 10 2.585 1.646 -3.939 67 HE21 GLN 10 1HE2 GLN 10 2.339 2.854 -6.169 68 HE22 GLN 10 2HE2 GLN 10 3.199 4.318 -6.324 69 H ARG 11 HN ARG 11 1.017 1.740 -1.077 70 HA ARG 11 HA ARG 11 3.088 -0.254 -0.986 71 HB2 ARG 11 HB2 ARG 11 1.622 1.552 0.888 72 HB3 ARG 11 HB1 ARG 11 2.495 0.200 1.611 73 HG2 ARG 11 HG2 ARG 11 3.926 1.777 -0.473 74 HG3 ARG 11 HG1 ARG 11 3.692 2.543 1.099 75 HD2 ARG 11 HD2 ARG 11 5.655 1.408 1.568 76 HD3 ARG 11 HD1 ARG 11 4.518 0.092 1.914 77 HE ARG 11 HE ARG 11 5.175 0.235 -0.913 78 HH11 ARG 11 1HH2 ARG 11 6.209 -0.844 2.204 79 HH12 ARG 11 2HH2 ARG 11 7.179 -2.133 1.577 80 HH21 ARG 11 1HH1 ARG 11 6.437 -1.443 -1.737 81 HH22 ARG 11 2HH1 ARG 11 7.307 -2.474 -0.651 82 H LEU 12 HN LEU 12 -0.336 -0.251 -0.390 83 HA LEU 12 HA LEU 12 -0.487 -2.756 1.038 84 HB2 LEU 12 HB2 LEU 12 -2.279 -1.367 1.371 85 HB3 LEU 12 HB1 LEU 12 -2.235 -0.760 -0.273 86 HG LEU 12 HG LEU 12 -4.255 -2.142 0.331 87 HD11 LEU 12 1HD1 LEU 12 -4.294 -3.424 -1.771 88 HD12 LEU 12 2HD1 LEU 12 -2.540 -3.175 -1.942 89 HD13 LEU 12 3HD1 LEU 12 -3.647 -1.783 -2.011 90 HD21 LEU 12 3HD2 LEU 12 -2.204 -4.382 0.268 91 HD22 LEU 12 1HD2 LEU 12 -3.968 -4.602 0.350 92 HD23 LEU 12 2HD2 LEU 12 -3.104 -3.831 1.701 93 H ALA 13 HN ALA 13 -1.073 -1.824 -2.360 94 HA ALA 13 HA ALA 13 -1.658 -4.387 -3.402 95 HB1 ALA 13 HB1 ALA 13 -0.798 -3.368 -5.486 96 HB2 ALA 13 HB2 ALA 13 -0.017 -2.090 -4.524 97 HB3 ALA 13 HB3 ALA 13 -1.792 -2.208 -4.572 98 H ASN 14 HN ASN 14 1.271 -2.944 -2.249 99 HA ASN 14 HA ASN 14 3.045 -4.995 -3.383 100 HB2 ASN 14 HB2 ASN 14 3.196 -2.338 -2.113 101 HB3 ASN 14 HB1 ASN 14 4.446 -3.449 -1.552 102 HD21 ASN 14 1HD2 ASN 14 4.487 -1.034 -3.509 103 HD22 ASN 14 2HD2 ASN 14 5.290 -1.654 -4.881 104 H PHE 15 HN PHE 15 1.135 -4.249 -0.611 105 HA PHE 15 HA PHE 15 2.637 -6.171 1.073 106 HB2 PHE 15 HB2 PHE 15 1.926 -4.693 2.659 107 HB3 PHE 15 HB1 PHE 15 0.933 -3.869 1.467 108 HD1 PHE 15 HD1 PHE 15 0.732 -7.320 2.965 109 HD2 PHE 15 HD2 PHE 15 -1.210 -3.540 2.366 110 HE1 PHE 15 HE1 PHE 15 -1.323 -8.194 4.024 111 HE2 PHE 15 HE2 PHE 15 -3.258 -4.412 3.414 112 HZ PHE 15 HZ PHE 15 -3.321 -6.746 4.255 113 H LEU 16 HN LEU 16 -0.267 -5.657 -0.638 114 HA LEU 16 HA LEU 16 -1.755 -7.989 0.138 115 HB2 LEU 16 HB2 LEU 16 -2.339 -5.639 -0.803 116 HB3 LEU 16 HB1 LEU 16 -1.972 -6.336 -2.374 117 HG LEU 16 HG LEU 16 -3.572 -8.250 -1.545 118 HD11 LEU 16 1HD1 LEU 16 -5.364 -7.342 -0.088 119 HD12 LEU 16 2HD1 LEU 16 -4.458 -5.817 0.058 120 HD13 LEU 16 3HD1 LEU 16 -3.789 -7.319 0.740 121 HD21 LEU 16 3HD2 LEU 16 -4.547 -5.493 -2.408 122 HD22 LEU 16 1HD2 LEU 16 -5.454 -7.013 -2.598 123 HD23 LEU 16 2HD2 LEU 16 -3.940 -6.761 -3.499 124 H VAL 17 HN VAL 17 0.911 -7.462 -1.942 125 HA VAL 17 HA VAL 17 0.537 -9.170 -4.122 126 HB VAL 17 HB VAL 17 2.986 -8.830 -2.358 127 HG11 VAL 17 1HG1 VAL 17 4.251 -9.343 -4.423 128 HG12 VAL 17 2HG1 VAL 17 2.719 -9.609 -5.289 129 HG13 VAL 17 3HG1 VAL 17 3.195 -10.701 -3.967 130 HG21 VAL 17 3HG2 VAL 17 2.022 -7.265 -4.784 131 HG22 VAL 17 1HG2 VAL 17 3.556 -6.999 -3.923 132 HG23 VAL 17 2HG2 VAL 17 2.009 -6.683 -3.102 133 H ARG 18 HN ARG 18 1.004 -9.963 -0.735 134 HA ARG 18 HA ARG 18 1.610 -12.780 -1.124 135 HB2 ARG 18 HB2 ARG 18 1.478 -10.834 0.952 136 HB3 ARG 18 HB1 ARG 18 0.414 -12.161 1.420 137 HG2 ARG 18 HG2 ARG 18 3.322 -12.405 0.591 138 HG3 ARG 18 HG1 ARG 18 2.683 -12.604 2.224 139 HD2 ARG 18 HD2 ARG 18 1.138 -14.327 0.607 140 HD3 ARG 18 HD1 ARG 18 2.823 -14.562 0.100 141 HE ARG 18 HE ARG 18 2.916 -14.431 2.890 142 HH11 ARG 18 1HH2 ARG 18 1.330 -16.324 0.475 143 HH12 ARG 18 2HH2 ARG 18 1.277 -17.757 1.446 144 HH21 ARG 18 1HH1 ARG 18 2.851 -16.292 4.169 145 HH22 ARG 18 2HH1 ARG 18 2.138 -17.738 3.537 146 H SER 19 HN SER 19 -1.315 -11.033 -0.004 147 HA SER 19 HA SER 19 -2.954 -13.460 -0.295 148 HB2 SER 19 HB2 SER 19 -2.984 -10.969 1.128 149 HB3 SER 19 HB1 SER 19 -4.479 -11.101 0.206 150 HG SER 19 HG SER 19 -3.844 -12.313 2.459 151 HN1 NH2 20 H1 NH2 20 -3.832 -10.586 -3.135 152 HN2 NH2 20 H2 NH2 20 -3.051 -10.126 -1.699 Start of MODEL 20 1 H1 LYS 1 HT1 LYS 1 0.551 14.135 1.411 2 H2 LYS 1 HT2 LYS 1 2.008 13.596 2.096 3 H3 LYS 1 HT3 LYS 1 1.185 14.919 2.773 4 HA LYS 1 HA LYS 1 0.980 12.583 3.877 5 HB2 LYS 1 HB2 LYS 1 -0.966 14.793 3.322 6 HB3 LYS 1 HB1 LYS 1 -1.536 13.393 4.232 7 HG2 LYS 1 HG2 LYS 1 1.087 14.428 5.102 8 HG3 LYS 1 HG1 LYS 1 -0.258 15.541 5.354 9 HD2 LYS 1 HD2 LYS 1 -1.514 13.609 6.424 10 HD3 LYS 1 HD1 LYS 1 -0.001 12.704 6.377 11 HE2 LYS 1 HE2 LYS 1 -0.521 15.309 7.850 12 HE3 LYS 1 HE1 LYS 1 -0.107 13.735 8.559 13 HZ1 LYS 1 HZ1 LYS 1 1.592 15.632 7.139 14 HZ2 LYS 1 HZ2 LYS 1 1.857 13.986 6.806 15 HZ3 LYS 1 HZ3 LYS 1 1.980 14.565 8.398 16 H CYS 2 HN CYS 2 0.883 12.162 0.873 17 HA CYS 2 HA CYS 2 -1.689 10.924 0.272 18 HB2 CYS 2 HB2 CYS 2 -0.247 11.909 -1.445 19 HB3 CYS 2 HB1 CYS 2 1.066 10.817 -1.006 20 H ASN 3 HN ASN 3 1.479 9.820 1.387 21 HA ASN 3 HA ASN 3 1.426 7.072 1.055 22 HB2 ASN 3 HB2 ASN 3 2.688 9.027 2.686 23 HB3 ASN 3 HB1 ASN 3 2.222 7.691 3.739 24 HD21 ASN 3 1HD2 ASN 3 3.677 8.137 0.458 25 HD22 ASN 3 2HD2 ASN 3 4.812 6.876 0.638 26 H THR 4 HN THR 4 -0.541 8.958 3.296 27 HA THR 4 HA THR 4 -1.386 6.747 4.937 28 HB THR 4 HB THR 4 -3.319 8.688 5.147 29 HG1 THR 4 HG1 THR 4 -1.649 10.554 5.037 30 HG21 THR 4 3HG2 THR 4 -1.922 7.762 6.963 31 HG22 THR 4 1HG2 THR 4 -1.944 9.541 7.014 32 HG23 THR 4 2HG2 THR 4 -0.529 8.687 6.353 33 H ALA 5 HN ALA 5 -3.333 8.579 2.500 34 HA ALA 5 HA ALA 5 -5.211 6.273 2.452 35 HB1 ALA 5 HB1 ALA 5 -6.704 7.941 1.377 36 HB2 ALA 5 HB2 ALA 5 -5.360 9.108 1.376 37 HB3 ALA 5 HB3 ALA 5 -6.037 8.531 2.918 38 H THR 6 HN THR 6 -4.247 8.542 -0.136 39 HA THR 6 HA THR 6 -4.841 6.703 -2.238 40 HB THR 6 HB THR 6 -2.887 8.747 -2.913 41 HG1 THR 6 HG1 THR 6 -3.549 10.297 -1.688 42 HG21 THR 6 3HG2 THR 6 -4.564 7.803 -4.459 43 HG22 THR 6 1HG2 THR 6 -4.770 9.562 -4.288 44 HG23 THR 6 2HG2 THR 6 -5.866 8.451 -3.434 45 H CYS 7 HN CYS 7 -1.625 7.730 -1.007 46 HA CYS 7 HA CYS 7 -0.224 5.888 -2.766 47 HB2 CYS 7 HB2 CYS 7 0.503 7.586 -0.383 48 HB3 CYS 7 HB1 CYS 7 1.698 6.622 -1.241 49 H ALA 8 HN ALA 8 -1.979 5.398 0.082 50 HA ALA 8 HA ALA 8 -0.333 3.446 1.425 51 HB1 ALA 8 HB1 ALA 8 -2.482 2.920 2.562 52 HB2 ALA 8 HB2 ALA 8 -3.348 3.870 1.332 53 HB3 ALA 8 HB3 ALA 8 -2.220 4.676 2.448 54 H THR 9 HN THR 9 -2.465 3.313 -1.343 55 HA THR 9 HA THR 9 -2.950 0.465 -1.357 56 HB THR 9 HB THR 9 -2.909 2.514 -3.597 57 HG1 THR 9 HG1 THR 9 -4.294 3.188 -2.011 58 HG21 THR 9 3HG2 THR 9 -2.975 0.176 -4.388 59 HG22 THR 9 1HG2 THR 9 -4.528 0.994 -4.678 60 HG23 THR 9 2HG2 THR 9 -4.361 -0.143 -3.319 61 H GLN 10 HN GLN 10 -0.420 2.532 -2.680 62 HA GLN 10 HA GLN 10 0.829 0.697 -4.462 63 HB2 GLN 10 HB2 GLN 10 1.249 3.275 -3.321 64 HB3 GLN 10 HB1 GLN 10 2.742 2.361 -3.105 65 HG2 GLN 10 HG2 GLN 10 1.447 2.094 -5.757 66 HG3 GLN 10 HG1 GLN 10 2.131 3.679 -5.394 67 HE21 GLN 10 1HE2 GLN 10 4.224 3.799 -6.205 68 HE22 GLN 10 2HE2 GLN 10 5.365 2.533 -6.158 69 H ARG 11 HN ARG 11 1.816 1.486 -1.107 70 HA ARG 11 HA ARG 11 3.661 -0.711 -0.877 71 HB2 ARG 11 HB2 ARG 11 2.449 1.403 0.762 72 HB3 ARG 11 HB1 ARG 11 2.754 -0.074 1.678 73 HG2 ARG 11 HG2 ARG 11 4.972 0.321 1.693 74 HG3 ARG 11 HG1 ARG 11 4.993 0.515 -0.060 75 HD2 ARG 11 HD2 ARG 11 4.525 2.845 0.079 76 HD3 ARG 11 HD1 ARG 11 4.011 2.718 1.773 77 HE ARG 11 HE ARG 11 6.586 1.768 1.862 78 HH11 ARG 11 1HH2 ARG 11 5.096 4.578 0.517 79 HH12 ARG 11 2HH2 ARG 11 6.490 5.580 0.738 80 HH21 ARG 11 1HH1 ARG 11 8.408 3.066 2.157 81 HH22 ARG 11 2HH1 ARG 11 8.361 4.728 1.669 82 H LEU 12 HN LEU 12 0.234 -0.320 -0.487 83 HA LEU 12 HA LEU 12 -0.283 -2.756 0.971 84 HB2 LEU 12 HB2 LEU 12 -1.886 -1.127 1.191 85 HB3 LEU 12 HB1 LEU 12 -1.719 -0.606 -0.475 86 HG LEU 12 HG LEU 12 -3.910 -1.707 0.116 87 HD11 LEU 12 1HD1 LEU 12 -4.024 -3.055 -1.947 88 HD12 LEU 12 2HD1 LEU 12 -2.248 -3.024 -2.052 89 HD13 LEU 12 3HD1 LEU 12 -3.175 -1.514 -2.213 90 HD21 LEU 12 3HD2 LEU 12 -2.137 -4.172 0.218 91 HD22 LEU 12 1HD2 LEU 12 -3.916 -4.181 0.251 92 HD23 LEU 12 2HD2 LEU 12 -3.005 -3.454 1.596 93 H ALA 13 HN ALA 13 -0.624 -1.849 -2.455 94 HA ALA 13 HA ALA 13 -1.483 -4.320 -3.505 95 HB1 ALA 13 HB1 ALA 13 -0.401 -3.440 -5.552 96 HB2 ALA 13 HB2 ALA 13 0.501 -2.271 -4.559 97 HB3 ALA 13 HB3 ALA 13 -1.270 -2.149 -4.688 98 H ASN 14 HN ASN 14 1.573 -3.225 -2.289 99 HA ASN 14 HA ASN 14 3.103 -5.513 -3.309 100 HB2 ASN 14 HB2 ASN 14 3.768 -3.205 -1.442 101 HB3 ASN 14 HB1 ASN 14 4.936 -4.290 -2.189 102 HD21 ASN 14 1HD2 ASN 14 5.695 -2.006 -3.040 103 HD22 ASN 14 2HD2 ASN 14 5.011 -1.502 -4.518 104 H PHE 15 HN PHE 15 1.224 -4.474 -0.621 105 HA PHE 15 HA PHE 15 2.428 -6.509 1.162 106 HB2 PHE 15 HB2 PHE 15 1.901 -4.880 2.667 107 HB3 PHE 15 HB1 PHE 15 1.020 -3.994 1.433 108 HD1 PHE 15 HD2 PHE 15 0.414 -7.318 3.103 109 HD2 PHE 15 HD1 PHE 15 -1.091 -3.385 2.269 110 HE1 PHE 15 HE2 PHE 15 -1.739 -7.898 4.176 111 HE2 PHE 15 HE1 PHE 15 -3.231 -3.962 3.334 112 HZ PHE 15 HZ PHE 15 -3.562 -6.227 4.302 113 H LEU 16 HN LEU 16 -0.304 -5.740 -0.717 114 HA LEU 16 HA LEU 16 -2.069 -7.874 0.150 115 HB2 LEU 16 HB2 LEU 16 -2.335 -5.415 -0.758 116 HB3 LEU 16 HB1 LEU 16 -2.270 -6.191 -2.330 117 HG LEU 16 HG LEU 16 -4.067 -7.781 -1.395 118 HD11 LEU 16 1HD1 LEU 16 -5.424 -6.792 0.432 119 HD12 LEU 16 2HD1 LEU 16 -4.259 -5.453 0.559 120 HD13 LEU 16 3HD1 LEU 16 -3.758 -7.110 0.971 121 HD21 LEU 16 3HD2 LEU 16 -4.677 -4.825 -1.812 122 HD22 LEU 16 1HD2 LEU 16 -5.849 -6.153 -1.979 123 HD23 LEU 16 2HD2 LEU 16 -4.477 -6.031 -3.106 124 H VAL 17 HN VAL 17 0.425 -7.471 -2.253 125 HA VAL 17 HA VAL 17 -0.371 -9.159 -4.319 126 HB VAL 17 HB VAL 17 2.190 -9.770 -4.295 127 HG11 VAL 17 1HG1 VAL 17 2.706 -7.544 -5.236 128 HG12 VAL 17 2HG1 VAL 17 1.197 -6.908 -4.538 129 HG13 VAL 17 3HG1 VAL 17 1.135 -8.146 -5.816 130 HG21 VAL 17 3HG2 VAL 17 2.038 -7.519 -2.251 131 HG22 VAL 17 1HG2 VAL 17 3.531 -8.158 -2.979 132 HG23 VAL 17 2HG2 VAL 17 2.547 -9.190 -1.914 133 H ARG 18 HN ARG 18 0.977 -10.069 -1.157 134 HA ARG 18 HA ARG 18 1.225 -12.878 -1.637 135 HB2 ARG 18 HB2 ARG 18 0.632 -11.327 0.905 136 HB3 ARG 18 HB1 ARG 18 1.285 -12.964 0.832 137 HG2 ARG 18 HG2 ARG 18 2.613 -10.492 -0.323 138 HG3 ARG 18 HG1 ARG 18 3.085 -11.302 1.172 139 HD2 ARG 18 HD2 ARG 18 3.167 -13.429 -0.475 140 HD3 ARG 18 HD1 ARG 18 3.524 -12.150 -1.652 141 HE ARG 18 HE ARG 18 5.273 -12.979 0.511 142 HH11 ARG 18 1HH2 ARG 18 4.164 -10.322 -1.399 143 HH12 ARG 18 2HH2 ARG 18 5.617 -9.403 -1.196 144 HH21 ARG 18 1HH1 ARG 18 7.175 -11.790 0.779 145 HH22 ARG 18 2HH1 ARG 18 7.319 -10.231 0.039 146 H SER 19 HN SER 19 -1.468 -10.936 -0.313 147 HA SER 19 HA SER 19 -3.453 -12.818 -1.297 148 HB2 SER 19 HB2 SER 19 -2.600 -14.125 0.564 149 HB3 SER 19 HB1 SER 19 -2.715 -12.740 1.645 150 HG SER 19 HG SER 19 -4.749 -13.176 1.917 151 HN1 NH2 20 H1 NH2 20 -4.339 -9.491 0.995 152 HN2 NH2 20 H2 NH2 20 -2.987 -10.438 1.392