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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
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601422 |
5ion ![]() ![]() |
30032 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 HIS 1 HT1 HIS 1 -13.727 3.176 -1.293 2 H2 HIS 1 HT2 HIS 1 -12.727 3.974 -0.181 3 H3 HIS 1 HT3 HIS 1 -14.394 3.880 0.100 4 HA HIS 1 HA HIS 1 -13.212 2.333 1.496 5 HB2 HIS 1 HB2 HIS 1 -14.903 1.164 -0.713 6 HB3 HIS 1 HB1 HIS 1 -14.326 0.188 0.634 7 HD1 HIS 1 HD1 HIS 1 -15.426 0.575 2.946 8 HD2 HIS 1 HD2 HIS 1 -16.939 2.981 -0.093 9 HE1 HIS 1 HE1 HIS 1 -17.521 1.607 3.876 10 HE2 HIS 1 HE2 HIS 1 -18.306 3.209 2.092 11 H ILE 2 HN ILE 2 -12.889 -0.431 0.261 12 HA ILE 2 HA ILE 2 -10.079 -0.309 -0.093 13 HB ILE 2 HB ILE 2 -11.064 -2.294 0.828 14 HG12 ILE 2 HG12 ILE 2 -9.859 -2.857 -1.895 15 HG13 ILE 2 HG11 ILE 2 -8.971 -2.604 -0.389 16 HG21 ILE 2 HG21 ILE 2 -13.221 -2.236 -0.289 17 HG22 ILE 2 HG22 ILE 2 -12.467 -3.821 -0.471 18 HG23 ILE 2 HG23 ILE 2 -12.457 -2.680 -1.816 19 HD11 ILE 2 HD11 ILE 2 -10.845 -4.885 -0.981 20 HD12 ILE 2 HD12 ILE 2 -9.970 -4.633 0.530 21 HD13 ILE 2 HD13 ILE 2 -9.082 -4.955 -0.959 22 H LEU 3 HN LEU 3 -9.884 1.270 -1.787 23 HA LEU 3 HA LEU 3 -10.654 0.413 -4.456 24 HB2 LEU 3 HB2 LEU 3 -9.496 2.707 -5.014 25 HB3 LEU 3 HB1 LEU 3 -11.130 2.623 -4.392 26 HG LEU 3 HG LEU 3 -10.094 3.003 -2.079 27 HD11 LEU 3 HD11 LEU 3 -7.774 2.535 -2.671 28 HD12 LEU 3 HD12 LEU 3 -7.961 4.170 -2.037 29 HD13 LEU 3 HD13 LEU 3 -7.776 3.914 -3.771 30 HD21 LEU 3 HD21 LEU 3 -11.394 4.674 -3.272 31 HD22 LEU 3 HD22 LEU 3 -9.951 5.179 -4.152 32 HD23 LEU 3 HD23 LEU 3 -10.045 5.416 -2.408 33 H TYR 4 HN TYR 4 -7.739 0.808 -2.535 34 HA TYR 4 HA TYR 4 -6.244 -0.332 -4.794 35 HB2 TYR 4 HB2 TYR 4 -5.583 2.057 -3.142 36 HB3 TYR 4 HB1 TYR 4 -4.260 1.008 -3.648 37 HD1 TYR 4 HD1 TYR 4 -3.918 0.570 -6.083 38 HD2 TYR 4 HD2 TYR 4 -6.603 3.559 -4.686 39 HE1 TYR 4 HE1 TYR 4 -3.911 1.606 -8.306 40 HE2 TYR 4 HE2 TYR 4 -6.600 4.607 -6.909 41 HH TYR 4 HH TYR 4 -5.342 3.053 -9.667 42 H ALA 5 HN ALA 5 -4.524 -1.708 -4.273 43 HA ALA 5 HA ALA 5 -4.363 -2.564 -1.486 44 HB1 ALA 5 HB1 ALA 5 -6.090 -3.962 -2.538 45 HB2 ALA 5 HB2 ALA 5 -4.674 -4.899 -2.061 46 HB3 ALA 5 HB3 ALA 5 -4.917 -4.471 -3.754 47 H CYS 6 HN CYS 6 -2.420 -3.130 -0.861 48 HA CYS 6 HA CYS 6 -0.211 -3.067 -2.744 49 HB2 CYS 6 HB2 CYS 6 -0.104 -1.939 -0.516 50 HB3 CYS 6 HB1 CYS 6 -0.211 -3.531 0.246 51 H ASP 7 HN ASP 7 -0.029 -4.924 -3.893 52 HA ASP 7 HA ASP 7 -0.990 -7.417 -2.894 53 HB2 ASP 7 HB2 ASP 7 -0.758 -6.519 -5.365 54 HB3 ASP 7 HB1 ASP 7 0.821 -7.296 -5.266 55 H SER 8 HN SER 8 0.504 -9.414 -3.225 56 HA SER 8 HA SER 8 2.187 -10.687 -2.405 57 HB2 SER 8 HB2 SER 8 3.838 -9.201 -3.384 58 HB3 SER 8 HB1 SER 8 3.661 -8.064 -2.043 59 HG SER 8 HG SER 8 5.440 -9.252 -1.572 60 H CYS 9 HN CYS 9 1.933 -7.721 -0.421 61 HA CYS 9 HA CYS 9 1.932 -9.369 1.985 62 HB2 CYS 9 HB2 CYS 9 1.506 -6.634 2.623 63 HB3 CYS 9 HB1 CYS 9 2.988 -7.574 2.828 64 H GLY 10 HN GLY 10 -0.240 -7.613 -0.055 65 HA2 GLY 10 HA2 GLY 10 -2.520 -7.969 -0.251 66 HA3 GLY 10 HA1 GLY 10 -2.466 -8.942 1.210 67 H ASP 11 HN ASP 11 -1.302 -5.634 0.925 68 HA ASP 11 HA ASP 11 -2.848 -4.931 3.267 69 HB2 ASP 11 HB2 ASP 11 -1.148 -3.057 1.625 70 HB3 ASP 11 HB1 ASP 11 -1.558 -2.940 3.331 71 H LYS 12 HN LYS 12 -4.775 -3.887 3.271 72 HA LYS 12 HA LYS 12 -5.823 -3.050 0.654 73 HB2 LYS 12 HB2 LYS 12 -7.398 -3.554 3.181 74 HB3 LYS 12 HB1 LYS 12 -8.032 -3.351 1.555 75 HG2 LYS 12 HG2 LYS 12 -6.455 -5.671 2.633 76 HG3 LYS 12 HG1 LYS 12 -8.138 -5.658 2.106 77 HD2 LYS 12 HD2 LYS 12 -7.331 -5.088 -0.189 78 HD3 LYS 12 HD1 LYS 12 -5.681 -5.331 0.388 79 HE2 LYS 12 HE2 LYS 12 -7.898 -7.360 0.201 80 HE3 LYS 12 HE1 LYS 12 -6.365 -7.349 -0.668 81 HZ1 LYS 12 HZ1 LYS 12 -5.242 -7.647 1.493 82 HZ2 LYS 12 HZ2 LYS 12 -6.268 -8.939 1.100 83 HZ3 LYS 12 HZ3 LYS 12 -6.755 -7.791 2.245 84 H PHE 13 HN PHE 13 -5.505 -0.934 0.310 85 HA PHE 13 HA PHE 13 -5.820 0.903 2.572 86 HB2 PHE 13 HB2 PHE 13 -4.332 1.143 -0.027 87 HB3 PHE 13 HB1 PHE 13 -4.694 2.555 0.977 88 HD1 PHE 13 HD1 PHE 13 -3.580 2.912 3.062 89 HD2 PHE 13 HD2 PHE 13 -2.820 -0.592 0.774 90 HE1 PHE 13 HE1 PHE 13 -1.591 2.453 4.430 91 HE2 PHE 13 HE2 PHE 13 -0.829 -1.061 2.143 92 HZ PHE 13 HZ PHE 13 -0.265 0.420 4.030 93 H LEU 14 HN LEU 14 -7.198 2.535 2.595 94 HA LEU 14 HA LEU 14 -9.212 2.692 0.479 95 HB2 LEU 14 HB2 LEU 14 -9.087 3.955 3.225 96 HB3 LEU 14 HB1 LEU 14 -10.382 4.223 2.078 97 HG LEU 14 HG LEU 14 -10.835 1.729 2.178 98 HD11 LEU 14 HD11 LEU 14 -8.722 0.987 3.110 99 HD12 LEU 14 HD12 LEU 14 -10.058 0.546 4.176 100 HD13 LEU 14 HD13 LEU 14 -9.023 1.916 4.579 101 HD21 LEU 14 HD21 LEU 14 -11.162 3.327 4.711 102 HD22 LEU 14 HD22 LEU 14 -12.091 1.897 4.259 103 HD23 LEU 14 HD23 LEU 14 -12.229 3.376 3.308 104 H ASP 15 HN ASP 15 -6.402 4.107 1.610 105 HA ASP 15 HA ASP 15 -6.820 6.643 0.192 106 HB2 ASP 15 HB2 ASP 15 -4.532 5.698 1.943 107 HB3 ASP 15 HB1 ASP 15 -4.634 7.280 1.183 108 H ALA 16 HN ALA 16 -5.436 7.261 -1.516 109 HA ALA 16 HA ALA 16 -4.210 4.980 -2.905 110 HB1 ALA 16 HB1 ALA 16 -5.767 6.374 -4.205 111 HB2 ALA 16 HB2 ALA 16 -4.131 6.461 -4.858 112 HB3 ALA 16 HB3 ALA 16 -4.765 7.789 -3.887 113 H ASN 17 HN ASN 17 -3.646 8.129 -1.591 114 HA ASN 17 HA ASN 17 -0.959 8.481 -2.328 115 HB2 ASN 17 HB2 ASN 17 -2.724 10.128 -1.379 116 HB3 ASN 17 HB1 ASN 17 -2.177 9.563 0.196 117 HD21 ASN 17 HD21 ASN 17 -1.375 11.613 0.732 118 HD22 ASN 17 HD22 ASN 17 0.101 12.218 0.041 119 H SER 18 HN SER 18 -2.497 7.025 0.490 120 HA SER 18 HA SER 18 -0.033 6.515 1.863 121 HB2 SER 18 HB2 SER 18 -2.776 5.314 2.332 122 HB3 SER 18 HB1 SER 18 -1.417 5.286 3.455 123 HG SER 18 HG SER 18 -2.072 7.145 4.138 124 H LEU 19 HN LEU 19 -2.140 4.751 -0.309 125 HA LEU 19 HA LEU 19 -1.038 2.185 0.024 126 HB2 LEU 19 HB2 LEU 19 -3.157 2.627 -1.134 127 HB3 LEU 19 HB1 LEU 19 -2.298 3.459 -2.409 128 HG LEU 19 HG LEU 19 -3.135 1.012 -2.746 129 HD11 LEU 19 HD11 LEU 19 -0.394 1.899 -3.580 130 HD12 LEU 19 HD12 LEU 19 -1.914 2.216 -4.417 131 HD13 LEU 19 HD13 LEU 19 -1.301 0.567 -4.298 132 HD21 LEU 19 HD21 LEU 19 -0.479 0.507 -1.417 133 HD22 LEU 19 HD22 LEU 19 -1.487 -0.690 -2.233 134 HD23 LEU 19 HD23 LEU 19 -2.059 0.081 -0.753 135 H ALA 20 HN ALA 20 -0.455 4.556 -2.554 136 HA ALA 20 HA ALA 20 1.715 3.273 -3.737 137 HB1 ALA 20 HB1 ALA 20 0.489 5.139 -4.758 138 HB2 ALA 20 HB2 ALA 20 2.231 5.409 -4.774 139 HB3 ALA 20 HB3 ALA 20 1.219 6.249 -3.599 140 H GLN 21 HN GLN 21 1.727 5.613 -1.024 141 HA GLN 21 HA GLN 21 4.578 5.722 -0.916 142 HB2 GLN 21 HB2 GLN 21 4.380 7.054 0.969 143 HB3 GLN 21 HB1 GLN 21 2.861 7.373 0.145 144 HG2 GLN 21 HG2 GLN 21 1.670 5.935 1.629 145 HG3 GLN 21 HG1 GLN 21 3.177 5.346 2.343 146 HE21 GLN 21 HE21 GLN 21 4.282 6.640 3.794 147 HE22 GLN 21 HE22 GLN 21 3.579 8.065 4.510 148 H HIS 22 HN HIS 22 2.187 3.548 0.281 149 HA HIS 22 HA HIS 22 3.825 2.281 2.239 150 HB2 HIS 22 HB2 HIS 22 1.468 2.046 2.503 151 HB3 HIS 22 HB1 HIS 22 1.274 1.447 0.851 152 HD1 HIS 22 HD1 HIS 22 2.410 0.354 4.280 153 HD2 HIS 22 HD2 HIS 22 1.711 -1.228 0.492 154 HE1 HIS 22 HE1 HIS 22 2.599 -2.157 4.511 155 H VAL 23 HN VAL 23 3.017 1.592 -1.155 156 HA VAL 23 HA VAL 23 4.647 -0.717 -1.322 157 HB VAL 23 HB VAL 23 4.749 0.549 -3.847 158 HG11 VAL 23 HG11 VAL 23 2.893 -1.601 -2.858 159 HG12 VAL 23 HG12 VAL 23 4.562 -1.861 -3.376 160 HG13 VAL 23 HG13 VAL 23 3.354 -1.297 -4.533 161 HG21 VAL 23 HG21 VAL 23 3.007 2.072 -3.146 162 HG22 VAL 23 HG22 VAL 23 2.027 0.715 -2.585 163 HG23 VAL 23 HG23 VAL 23 2.366 0.906 -4.305 164 H ARG 24 HN ARG 24 5.301 2.658 -1.282 165 HA ARG 24 HA ARG 24 8.001 2.530 -2.184 166 HB2 ARG 24 HB2 ARG 24 6.589 4.524 -0.419 167 HB3 ARG 24 HB1 ARG 24 8.239 4.713 -0.995 168 HG2 ARG 24 HG2 ARG 24 7.441 4.702 -3.310 169 HG3 ARG 24 HG1 ARG 24 5.781 4.556 -2.727 170 HD2 ARG 24 HD2 ARG 24 6.412 6.878 -3.315 171 HD3 ARG 24 HD1 ARG 24 5.919 6.690 -1.634 172 HE ARG 24 HE ARG 24 8.743 6.450 -1.919 173 HH11 ARG 24 HH11 ARG 24 6.144 8.798 -1.819 174 HH12 ARG 24 HH12 ARG 24 7.160 10.069 -1.202 175 HH21 ARG 24 HH21 ARG 24 10.077 8.145 -1.141 176 HH22 ARG 24 HH22 ARG 24 9.383 9.710 -0.834 177 H ILE 25 HN ILE 25 6.450 2.418 1.050 178 HA ILE 25 HA ILE 25 8.839 2.457 2.490 179 HB ILE 25 HB ILE 25 7.714 1.717 4.419 180 HG12 ILE 25 HG12 ILE 25 5.457 0.656 2.710 181 HG13 ILE 25 HG11 ILE 25 6.752 -0.344 3.359 182 HG21 ILE 25 HG21 ILE 25 5.687 3.137 2.705 183 HG22 ILE 25 HG22 ILE 25 6.980 3.893 3.636 184 HG23 ILE 25 HG23 ILE 25 5.673 3.049 4.465 185 HD11 ILE 25 HD11 ILE 25 4.757 1.230 4.970 186 HD12 ILE 25 HD12 ILE 25 6.063 0.243 5.627 187 HD13 ILE 25 HD13 ILE 25 4.758 -0.516 4.716 188 H HIS 26 HN HIS 26 7.440 -0.032 0.609 189 HA HIS 26 HA HIS 26 8.868 -2.208 1.805 190 HB2 HIS 26 HB2 HIS 26 7.371 -1.933 -0.798 191 HB3 HIS 26 HB1 HIS 26 8.204 -3.414 -0.334 192 HD1 HIS 26 HD1 HIS 26 7.381 -4.278 2.223 193 HD2 HIS 26 HD2 HIS 26 4.791 -1.926 -0.051 194 HE1 HIS 26 HE1 HIS 26 5.054 -4.614 3.193 195 H THR 27 HN THR 27 9.379 -0.083 -0.969 196 HA THR 27 HA THR 27 11.767 -1.382 -1.830 197 HB THR 27 HB THR 27 10.937 1.481 -2.353 198 HG1 THR 27 HG1 THR 27 10.341 -0.855 -3.897 199 HG21 THR 27 HG21 THR 27 13.246 0.964 -2.977 200 HG22 THR 27 HG22 THR 27 12.247 1.229 -4.404 201 HG23 THR 27 HG23 THR 27 12.689 -0.412 -3.930 202 H ALA 28 HN ALA 28 10.975 1.090 0.475 203 HA ALA 28 HA ALA 28 13.768 1.806 0.903 204 HB1 ALA 28 HB1 ALA 28 12.073 3.583 0.813 205 HB2 ALA 28 HB2 ALA 28 12.902 3.534 2.369 206 HB3 ALA 28 HB3 ALA 28 11.273 2.876 2.217 207 H GLN 29 HN GLN 29 14.221 2.175 3.381 208 HA GLN 29 HA GLN 29 13.530 -0.336 4.755 209 HB2 GLN 29 HB2 GLN 29 15.917 -0.111 4.237 210 HB3 GLN 29 HB1 GLN 29 15.968 1.425 5.089 211 HG2 GLN 29 HG2 GLN 29 16.910 -0.344 6.445 212 HG3 GLN 29 HG1 GLN 29 15.438 0.285 7.184 213 HE21 GLN 29 HE21 GLN 29 13.611 -1.001 7.258 214 HE22 GLN 29 HE22 GLN 29 13.667 -2.707 6.981 Start of MODEL 2 1 H1 HIS 1 HT1 HIS 1 -15.827 2.036 -0.055 2 H2 HIS 1 HT2 HIS 1 -14.870 0.637 -0.056 3 H3 HIS 1 HT3 HIS 1 -14.529 1.895 -1.140 4 HA HIS 1 HA HIS 1 -13.996 3.359 0.705 5 HB2 HIS 1 HB2 HIS 1 -15.489 1.860 2.262 6 HB3 HIS 1 HB1 HIS 1 -14.003 0.954 2.504 7 HD1 HIS 1 HD1 HIS 1 -15.792 3.100 4.395 8 HD2 HIS 1 HD2 HIS 1 -11.896 3.367 2.963 9 HE1 HIS 1 HE1 HIS 1 -14.611 4.693 5.934 10 HE2 HIS 1 HE2 HIS 1 -12.307 4.967 4.959 11 H ILE 2 HN ILE 2 -13.102 -0.090 0.430 12 HA ILE 2 HA ILE 2 -10.274 0.645 0.521 13 HB ILE 2 HB ILE 2 -11.549 -2.084 0.242 14 HG12 ILE 2 HG12 ILE 2 -12.053 -1.059 2.415 15 HG13 ILE 2 HG11 ILE 2 -10.917 -2.401 2.600 16 HG21 ILE 2 HG21 ILE 2 -9.321 -2.055 -0.703 17 HG22 ILE 2 HG22 ILE 2 -9.308 -2.934 0.826 18 HG23 ILE 2 HG23 ILE 2 -8.685 -1.285 0.752 19 HD11 ILE 2 HD11 ILE 2 -10.314 -0.508 4.009 20 HD12 ILE 2 HD12 ILE 2 -10.193 0.525 2.585 21 HD13 ILE 2 HD13 ILE 2 -9.074 -0.823 2.796 22 H LEU 3 HN LEU 3 -9.768 1.623 -1.372 23 HA LEU 3 HA LEU 3 -10.770 0.526 -3.873 24 HB2 LEU 3 HB2 LEU 3 -10.582 3.047 -3.145 25 HB3 LEU 3 HB1 LEU 3 -8.936 2.884 -3.718 26 HG LEU 3 HG LEU 3 -10.482 3.856 -5.403 27 HD11 LEU 3 HD11 LEU 3 -9.823 2.418 -7.282 28 HD12 LEU 3 HD12 LEU 3 -9.299 1.183 -6.138 29 HD13 LEU 3 HD13 LEU 3 -8.482 2.744 -6.185 30 HD21 LEU 3 HD21 LEU 3 -11.762 1.131 -5.306 31 HD22 LEU 3 HD22 LEU 3 -12.092 2.373 -6.514 32 HD23 LEU 3 HD23 LEU 3 -12.499 2.657 -4.822 33 H TYR 4 HN TYR 4 -7.600 1.405 -2.486 34 HA TYR 4 HA TYR 4 -6.312 -0.135 -4.622 35 HB2 TYR 4 HB2 TYR 4 -5.438 2.137 -2.903 36 HB3 TYR 4 HB1 TYR 4 -4.214 1.031 -3.525 37 HD1 TYR 4 HD1 TYR 4 -3.777 0.872 -5.899 38 HD2 TYR 4 HD2 TYR 4 -6.686 3.583 -4.399 39 HE1 TYR 4 HE1 TYR 4 -3.814 2.017 -8.065 40 HE2 TYR 4 HE2 TYR 4 -6.729 4.744 -6.564 41 HH TYR 4 HH TYR 4 -5.262 3.438 -9.382 42 H ALA 5 HN ALA 5 -4.755 -1.678 -4.223 43 HA ALA 5 HA ALA 5 -4.485 -2.576 -1.444 44 HB1 ALA 5 HB1 ALA 5 -5.007 -4.376 -3.810 45 HB2 ALA 5 HB2 ALA 5 -6.167 -3.973 -2.542 46 HB3 ALA 5 HB3 ALA 5 -4.716 -4.896 -2.148 47 H CYS 6 HN CYS 6 -2.507 -3.113 -0.848 48 HA CYS 6 HA CYS 6 -0.322 -2.818 -2.722 49 HB2 CYS 6 HB2 CYS 6 -0.183 -1.879 -0.436 50 HB3 CYS 6 HB1 CYS 6 -0.298 -3.507 0.228 51 H ASP 7 HN ASP 7 0.397 -4.478 -3.890 52 HA ASP 7 HA ASP 7 -0.595 -7.118 -3.445 53 HB2 ASP 7 HB2 ASP 7 0.619 -7.754 -5.433 54 HB3 ASP 7 HB1 ASP 7 -0.152 -6.197 -5.720 55 H SER 8 HN SER 8 0.990 -9.002 -3.565 56 HA SER 8 HA SER 8 2.630 -10.261 -2.646 57 HB2 SER 8 HB2 SER 8 3.927 -7.663 -1.790 58 HB3 SER 8 HB1 SER 8 4.679 -9.261 -1.763 59 HG SER 8 HG SER 8 3.785 -7.815 -4.046 60 H CYS 9 HN CYS 9 1.887 -7.499 -0.519 61 HA CYS 9 HA CYS 9 1.897 -9.311 1.780 62 HB2 CYS 9 HB2 CYS 9 1.370 -6.601 2.524 63 HB3 CYS 9 HB1 CYS 9 2.837 -7.548 2.801 64 H GLY 10 HN GLY 10 -0.285 -7.540 -0.227 65 HA2 GLY 10 HA2 GLY 10 -2.560 -7.868 -0.458 66 HA3 GLY 10 HA1 GLY 10 -2.521 -8.933 0.936 67 H ASP 11 HN ASP 11 -1.401 -5.595 0.828 68 HA ASP 11 HA ASP 11 -2.900 -5.021 3.223 69 HB2 ASP 11 HB2 ASP 11 -1.325 -3.058 1.549 70 HB3 ASP 11 HB1 ASP 11 -1.747 -2.920 3.251 71 H LYS 12 HN LYS 12 -4.783 -3.945 3.407 72 HA LYS 12 HA LYS 12 -6.113 -3.166 0.906 73 HB2 LYS 12 HB2 LYS 12 -7.334 -3.573 3.644 74 HB3 LYS 12 HB1 LYS 12 -8.193 -3.361 2.128 75 HG2 LYS 12 HG2 LYS 12 -6.458 -5.707 2.860 76 HG3 LYS 12 HG1 LYS 12 -8.221 -5.678 2.842 77 HD2 LYS 12 HD2 LYS 12 -8.109 -5.124 0.408 78 HD3 LYS 12 HD1 LYS 12 -6.362 -5.371 0.487 79 HE2 LYS 12 HE2 LYS 12 -8.476 -7.423 1.134 80 HE3 LYS 12 HE1 LYS 12 -7.524 -7.355 -0.347 81 HZ1 LYS 12 HZ1 LYS 12 -6.451 -7.804 2.395 82 HZ2 LYS 12 HZ2 LYS 12 -5.518 -7.695 0.985 83 HZ3 LYS 12 HZ3 LYS 12 -6.614 -8.974 1.178 84 H PHE 13 HN PHE 13 -5.701 -1.053 0.467 85 HA PHE 13 HA PHE 13 -5.719 0.825 2.715 86 HB2 PHE 13 HB2 PHE 13 -4.400 0.905 0.030 87 HB3 PHE 13 HB1 PHE 13 -4.682 2.396 0.940 88 HD1 PHE 13 HD1 PHE 13 -3.469 2.882 2.927 89 HD2 PHE 13 HD2 PHE 13 -2.905 -0.808 0.896 90 HE1 PHE 13 HE1 PHE 13 -1.471 2.447 4.292 91 HE2 PHE 13 HE2 PHE 13 -0.902 -1.250 2.253 92 HZ PHE 13 HZ PHE 13 -0.185 0.373 3.953 93 H LEU 14 HN LEU 14 -7.098 2.386 2.928 94 HA LEU 14 HA LEU 14 -9.276 2.658 1.022 95 HB2 LEU 14 HB2 LEU 14 -10.179 4.208 2.830 96 HB3 LEU 14 HB1 LEU 14 -10.059 2.508 3.226 97 HG LEU 14 HG LEU 14 -7.821 3.119 4.340 98 HD11 LEU 14 HD11 LEU 14 -7.684 5.413 5.192 99 HD12 LEU 14 HD12 LEU 14 -9.058 5.859 4.181 100 HD13 LEU 14 HD13 LEU 14 -7.546 5.342 3.437 101 HD21 LEU 14 HD21 LEU 14 -8.966 3.767 6.415 102 HD22 LEU 14 HD22 LEU 14 -9.771 2.437 5.588 103 HD23 LEU 14 HD23 LEU 14 -10.439 4.065 5.492 104 H ASP 15 HN ASP 15 -6.352 3.748 0.999 105 HA ASP 15 HA ASP 15 -7.012 6.369 -0.110 106 HB2 ASP 15 HB2 ASP 15 -6.324 6.647 2.301 107 HB3 ASP 15 HB1 ASP 15 -4.772 5.930 1.888 108 H ALA 16 HN ALA 16 -5.453 7.059 -1.697 109 HA ALA 16 HA ALA 16 -4.118 4.735 -2.906 110 HB1 ALA 16 HB1 ALA 16 -4.040 6.108 -4.944 111 HB2 ALA 16 HB2 ALA 16 -4.782 7.444 -4.064 112 HB3 ALA 16 HB3 ALA 16 -5.685 5.953 -4.326 113 H ASN 17 HN ASN 17 -3.622 8.057 -2.010 114 HA ASN 17 HA ASN 17 -0.931 8.418 -2.564 115 HB2 ASN 17 HB2 ASN 17 -2.421 10.211 -1.917 116 HB3 ASN 17 HB1 ASN 17 -2.705 9.462 -0.353 117 HD21 ASN 17 HD21 ASN 17 -2.067 11.262 0.767 118 HD22 ASN 17 HD22 ASN 17 -0.410 11.785 0.857 119 H SER 18 HN SER 18 -2.495 7.210 0.395 120 HA SER 18 HA SER 18 -0.033 6.658 1.748 121 HB2 SER 18 HB2 SER 18 -2.827 5.614 2.293 122 HB3 SER 18 HB1 SER 18 -1.455 5.501 3.394 123 HG SER 18 HG SER 18 -1.561 8.016 2.795 124 H LEU 19 HN LEU 19 -1.962 4.927 -0.532 125 HA LEU 19 HA LEU 19 -0.941 2.324 0.059 126 HB2 LEU 19 HB2 LEU 19 -3.072 2.663 -1.108 127 HB3 LEU 19 HB1 LEU 19 -2.229 3.418 -2.439 128 HG LEU 19 HG LEU 19 -3.038 0.946 -2.608 129 HD11 LEU 19 HD11 LEU 19 -1.841 2.076 -4.363 130 HD12 LEU 19 HD12 LEU 19 -1.223 0.435 -4.160 131 HD13 LEU 19 HD13 LEU 19 -0.311 1.807 -3.527 132 HD21 LEU 19 HD21 LEU 19 -1.354 -0.697 -1.995 133 HD22 LEU 19 HD22 LEU 19 -1.931 0.165 -0.568 134 HD23 LEU 19 HD23 LEU 19 -0.363 0.570 -1.271 135 H ALA 20 HN ALA 20 -0.392 4.534 -2.663 136 HA ALA 20 HA ALA 20 1.789 3.215 -3.786 137 HB1 ALA 20 HB1 ALA 20 0.552 5.019 -4.901 138 HB2 ALA 20 HB2 ALA 20 2.293 5.310 -4.918 139 HB3 ALA 20 HB3 ALA 20 1.262 6.189 -3.789 140 H GLN 21 HN GLN 21 1.758 5.604 -1.149 141 HA GLN 21 HA GLN 21 4.602 5.792 -1.016 142 HB2 GLN 21 HB2 GLN 21 4.323 7.138 0.848 143 HB3 GLN 21 HB1 GLN 21 2.791 7.373 0.015 144 HG2 GLN 21 HG2 GLN 21 1.688 5.842 1.493 145 HG3 GLN 21 HG1 GLN 21 3.219 5.409 2.253 146 HE21 GLN 21 HE21 GLN 21 0.877 6.407 3.530 147 HE22 GLN 21 HE22 GLN 21 1.295 7.922 4.273 148 H HIS 22 HN HIS 22 2.254 3.566 0.162 149 HA HIS 22 HA HIS 22 3.874 2.372 2.191 150 HB2 HIS 22 HB2 HIS 22 1.524 2.157 2.461 151 HB3 HIS 22 HB1 HIS 22 1.317 1.551 0.817 152 HD1 HIS 22 HD1 HIS 22 2.381 0.443 4.257 153 HD2 HIS 22 HD2 HIS 22 1.715 -1.131 0.474 154 HE1 HIS 22 HE1 HIS 22 2.436 -2.072 4.514 155 H VAL 23 HN VAL 23 3.116 1.624 -1.187 156 HA VAL 23 HA VAL 23 4.683 -0.732 -1.280 157 HB VAL 23 HB VAL 23 4.837 0.470 -3.832 158 HG11 VAL 23 HG11 VAL 23 3.365 -1.359 -4.464 159 HG12 VAL 23 HG12 VAL 23 2.946 -1.619 -2.773 160 HG13 VAL 23 HG13 VAL 23 4.595 -1.916 -3.329 161 HG21 VAL 23 HG21 VAL 23 2.105 0.734 -2.603 162 HG22 VAL 23 HG22 VAL 23 2.477 0.906 -4.318 163 HG23 VAL 23 HG23 VAL 23 3.133 2.057 -3.154 164 H ARG 24 HN ARG 24 5.458 2.573 -1.129 165 HA ARG 24 HA ARG 24 8.163 2.328 -2.076 166 HB2 ARG 24 HB2 ARG 24 6.806 4.495 -0.478 167 HB3 ARG 24 HB1 ARG 24 8.428 4.608 -1.156 168 HG2 ARG 24 HG2 ARG 24 7.554 4.428 -3.402 169 HG3 ARG 24 HG1 ARG 24 5.924 4.194 -2.775 170 HD2 ARG 24 HD2 ARG 24 6.109 6.460 -1.718 171 HD3 ARG 24 HD1 ARG 24 7.620 6.674 -2.602 172 HE ARG 24 HE ARG 24 6.070 6.098 -4.623 173 HH11 ARG 24 HH11 ARG 24 5.383 8.200 -1.894 174 HH12 ARG 24 HH12 ARG 24 4.160 9.101 -2.743 175 HH21 ARG 24 HH21 ARG 24 4.450 7.276 -5.723 176 HH22 ARG 24 HH22 ARG 24 3.606 8.557 -4.896 177 H ILE 25 HN ILE 25 6.524 2.482 1.102 178 HA ILE 25 HA ILE 25 8.847 2.538 2.634 179 HB ILE 25 HB ILE 25 7.621 1.830 4.541 180 HG12 ILE 25 HG12 ILE 25 5.341 0.918 2.783 181 HG13 ILE 25 HG11 ILE 25 6.590 -0.174 3.366 182 HG21 ILE 25 HG21 ILE 25 7.046 4.039 3.746 183 HG22 ILE 25 HG22 ILE 25 5.635 3.270 4.472 184 HG23 ILE 25 HG23 ILE 25 5.780 3.368 2.716 185 HD11 ILE 25 HD11 ILE 25 5.966 0.396 5.675 186 HD12 ILE 25 HD12 ILE 25 4.648 -0.337 4.758 187 HD13 ILE 25 HD13 ILE 25 4.664 1.407 5.045 188 H HIS 26 HN HIS 26 7.428 -0.035 0.857 189 HA HIS 26 HA HIS 26 8.674 -2.207 2.186 190 HB2 HIS 26 HB2 HIS 26 7.435 -1.895 -0.540 191 HB3 HIS 26 HB1 HIS 26 8.207 -3.400 -0.041 192 HD1 HIS 26 HD1 HIS 26 7.240 -4.212 2.482 193 HD2 HIS 26 HD2 HIS 26 4.786 -1.914 0.014 194 HE1 HIS 26 HE1 HIS 26 4.865 -4.529 3.327 195 H THR 27 HN THR 27 9.687 -0.025 -0.332 196 HA THR 27 HA THR 27 12.111 -1.503 -0.889 197 HB THR 27 HB THR 27 11.441 1.351 -1.642 198 HG1 THR 27 HG1 THR 27 10.092 -0.725 -2.354 199 HG21 THR 27 HG21 THR 27 13.801 0.737 -1.899 200 HG22 THR 27 HG22 THR 27 13.029 0.970 -3.468 201 HG23 THR 27 HG23 THR 27 13.332 -0.660 -2.868 202 H ALA 28 HN ALA 28 11.149 1.469 0.754 203 HA ALA 28 HA ALA 28 12.945 1.109 2.893 204 HB1 ALA 28 HB1 ALA 28 14.610 1.821 1.218 205 HB2 ALA 28 HB2 ALA 28 14.451 2.988 2.530 206 HB3 ALA 28 HB3 ALA 28 13.702 3.311 0.966 207 H GLN 29 HN GLN 29 12.183 4.149 1.329 208 HA GLN 29 HA GLN 29 9.650 4.658 2.264 209 HB2 GLN 29 HB2 GLN 29 10.762 4.551 4.540 210 HB3 GLN 29 HB1 GLN 29 11.680 5.977 4.080 211 HG2 GLN 29 HG2 GLN 29 9.602 7.227 3.795 212 HG3 GLN 29 HG1 GLN 29 8.679 5.798 4.255 213 HE21 GLN 29 HE21 GLN 29 11.703 6.660 5.742 214 HE22 GLN 29 HE22 GLN 29 11.054 7.111 7.282 Start of MODEL 3 1 H1 HIS 1 HT1 HIS 1 -15.533 -0.609 1.925 2 H2 HIS 1 HT2 HIS 1 -16.800 0.220 1.161 3 H3 HIS 1 HT3 HIS 1 -15.461 1.078 1.756 4 HA HIS 1 HA HIS 1 -15.441 -0.898 -0.446 5 HB2 HIS 1 HB2 HIS 1 -14.964 0.996 -1.916 6 HB3 HIS 1 HB1 HIS 1 -16.496 1.233 -1.089 7 HD1 HIS 1 HD1 HIS 1 -16.725 3.287 0.403 8 HD2 HIS 1 HD2 HIS 1 -12.871 2.743 -1.075 9 HE1 HIS 1 HE1 HIS 1 -15.479 5.408 0.943 10 HE2 HIS 1 HE2 HIS 1 -13.108 4.991 0.186 11 H ILE 2 HN ILE 2 -13.506 -1.636 -1.073 12 HA ILE 2 HA ILE 2 -11.140 -0.554 0.287 13 HB ILE 2 HB ILE 2 -10.056 -2.644 -0.911 14 HG12 ILE 2 HG12 ILE 2 -11.837 -4.550 -0.688 15 HG13 ILE 2 HG11 ILE 2 -13.003 -3.249 -0.951 16 HG21 ILE 2 HG21 ILE 2 -10.117 -2.299 1.475 17 HG22 ILE 2 HG22 ILE 2 -10.531 -3.974 1.100 18 HG23 ILE 2 HG23 ILE 2 -11.797 -2.827 1.536 19 HD11 ILE 2 HD11 ILE 2 -12.522 -4.373 -3.024 20 HD12 ILE 2 HD12 ILE 2 -10.795 -4.087 -2.815 21 HD13 ILE 2 HD13 ILE 2 -11.887 -2.728 -3.079 22 H LEU 3 HN LEU 3 -9.675 0.621 -0.765 23 HA LEU 3 HA LEU 3 -10.437 1.425 -3.452 24 HB2 LEU 3 HB2 LEU 3 -9.678 2.858 -1.284 25 HB3 LEU 3 HB1 LEU 3 -8.145 2.725 -2.120 26 HG LEU 3 HG LEU 3 -10.682 3.948 -3.200 27 HD11 LEU 3 HD11 LEU 3 -8.015 5.142 -2.458 28 HD12 LEU 3 HD12 LEU 3 -9.541 5.353 -1.598 29 HD13 LEU 3 HD13 LEU 3 -9.349 6.008 -3.224 30 HD21 LEU 3 HD21 LEU 3 -9.348 4.542 -5.167 31 HD22 LEU 3 HD22 LEU 3 -9.513 2.798 -4.985 32 HD23 LEU 3 HD23 LEU 3 -8.004 3.590 -4.536 33 H TYR 4 HN TYR 4 -7.241 0.959 -1.914 34 HA TYR 4 HA TYR 4 -6.416 -0.397 -4.388 35 HB2 TYR 4 HB2 TYR 4 -4.970 1.768 -2.882 36 HB3 TYR 4 HB1 TYR 4 -4.109 0.636 -3.924 37 HD1 TYR 4 HD1 TYR 4 -5.336 0.331 -6.310 38 HD2 TYR 4 HD2 TYR 4 -5.506 3.795 -3.855 39 HE1 TYR 4 HE1 TYR 4 -5.850 1.692 -8.285 40 HE2 TYR 4 HE2 TYR 4 -6.023 5.174 -5.827 41 HH TYR 4 HH TYR 4 -6.931 3.824 -8.819 42 H ALA 5 HN ALA 5 -4.902 -2.023 -4.196 43 HA ALA 5 HA ALA 5 -4.444 -2.941 -1.443 44 HB1 ALA 5 HB1 ALA 5 -5.068 -4.665 -3.838 45 HB2 ALA 5 HB2 ALA 5 -6.189 -4.271 -2.536 46 HB3 ALA 5 HB3 ALA 5 -4.751 -5.234 -2.199 47 H CYS 6 HN CYS 6 -2.406 -2.984 -0.953 48 HA CYS 6 HA CYS 6 -0.277 -2.981 -2.844 49 HB2 CYS 6 HB2 CYS 6 -0.145 -2.025 -0.554 50 HB3 CYS 6 HB1 CYS 6 -0.241 -3.659 0.104 51 H ASP 7 HN ASP 7 0.528 -4.684 -3.911 52 HA ASP 7 HA ASP 7 -0.693 -7.253 -3.522 53 HB2 ASP 7 HB2 ASP 7 -0.217 -6.325 -5.773 54 HB3 ASP 7 HB1 ASP 7 1.506 -6.425 -5.433 55 H SER 8 HN SER 8 0.530 -9.264 -3.381 56 HA SER 8 HA SER 8 2.121 -10.679 -2.618 57 HB2 SER 8 HB2 SER 8 3.826 -9.083 -3.548 58 HB3 SER 8 HB1 SER 8 3.875 -8.298 -1.966 59 HG SER 8 HG SER 8 4.383 -11.061 -2.415 60 H CYS 9 HN CYS 9 1.823 -7.752 -0.602 61 HA CYS 9 HA CYS 9 1.939 -9.439 1.782 62 HB2 CYS 9 HB2 CYS 9 1.482 -6.709 2.463 63 HB3 CYS 9 HB1 CYS 9 2.962 -7.652 2.672 64 H GLY 10 HN GLY 10 -0.314 -7.555 -0.076 65 HA2 GLY 10 HA2 GLY 10 -2.617 -7.835 -0.166 66 HA3 GLY 10 HA1 GLY 10 -2.526 -8.860 1.259 67 H ASP 11 HN ASP 11 -1.403 -5.534 0.785 68 HA ASP 11 HA ASP 11 -2.811 -4.799 3.245 69 HB2 ASP 11 HB2 ASP 11 -0.931 -3.023 1.687 70 HB3 ASP 11 HB1 ASP 11 -1.354 -2.935 3.391 71 H LYS 12 HN LYS 12 -4.841 -4.087 2.974 72 HA LYS 12 HA LYS 12 -5.535 -2.717 0.476 73 HB2 LYS 12 HB2 LYS 12 -7.131 -4.194 2.541 74 HB3 LYS 12 HB1 LYS 12 -7.927 -3.033 1.489 75 HG2 LYS 12 HG2 LYS 12 -8.197 -5.196 0.544 76 HG3 LYS 12 HG1 LYS 12 -7.065 -4.305 -0.468 77 HD2 LYS 12 HD2 LYS 12 -5.910 -6.258 -0.316 78 HD3 LYS 12 HD1 LYS 12 -5.311 -5.490 1.154 79 HE2 LYS 12 HE2 LYS 12 -7.629 -7.411 1.021 80 HE3 LYS 12 HE1 LYS 12 -5.986 -7.844 1.480 81 HZ1 LYS 12 HZ1 LYS 12 -7.884 -6.097 2.942 82 HZ2 LYS 12 HZ2 LYS 12 -6.231 -6.150 3.309 83 HZ3 LYS 12 HZ3 LYS 12 -7.176 -7.548 3.466 84 H PHE 13 HN PHE 13 -5.309 -0.603 0.547 85 HA PHE 13 HA PHE 13 -5.998 0.853 3.007 86 HB2 PHE 13 HB2 PHE 13 -4.373 1.658 0.587 87 HB3 PHE 13 HB1 PHE 13 -4.833 2.783 1.867 88 HD1 PHE 13 HD1 PHE 13 -3.638 2.878 3.888 89 HD2 PHE 13 HD2 PHE 13 -2.905 -0.281 1.137 90 HE1 PHE 13 HE1 PHE 13 -1.648 2.221 5.179 91 HE2 PHE 13 HE2 PHE 13 -0.916 -0.946 2.425 92 HZ PHE 13 HZ PHE 13 -0.291 0.306 4.459 93 H LEU 14 HN LEU 14 -7.366 2.665 2.942 94 HA LEU 14 HA LEU 14 -9.229 2.706 0.676 95 HB2 LEU 14 HB2 LEU 14 -9.412 3.701 3.506 96 HB3 LEU 14 HB1 LEU 14 -10.524 4.266 2.276 97 HG LEU 14 HG LEU 14 -11.202 1.884 1.893 98 HD11 LEU 14 HD11 LEU 14 -9.245 0.752 2.764 99 HD12 LEU 14 HD12 LEU 14 -10.683 0.250 3.653 100 HD13 LEU 14 HD13 LEU 14 -9.559 1.401 4.374 101 HD21 LEU 14 HD21 LEU 14 -12.542 3.390 3.248 102 HD22 LEU 14 HD22 LEU 14 -11.583 2.984 4.672 103 HD23 LEU 14 HD23 LEU 14 -12.588 1.754 3.903 104 H ASP 15 HN ASP 15 -6.511 3.861 0.745 105 HA ASP 15 HA ASP 15 -7.169 6.486 -0.314 106 HB2 ASP 15 HB2 ASP 15 -6.642 6.935 2.045 107 HB3 ASP 15 HB1 ASP 15 -5.118 6.068 1.884 108 H ALA 16 HN ALA 16 -5.390 7.329 -1.672 109 HA ALA 16 HA ALA 16 -4.177 5.012 -3.010 110 HB1 ALA 16 HB1 ALA 16 -4.573 7.847 -3.975 111 HB2 ALA 16 HB2 ALA 16 -5.597 6.467 -4.374 112 HB3 ALA 16 HB3 ALA 16 -3.924 6.515 -4.930 113 H ASN 17 HN ASN 17 -3.474 8.247 -1.921 114 HA ASN 17 HA ASN 17 -0.754 8.415 -2.321 115 HB2 ASN 17 HB2 ASN 17 -2.109 10.273 -1.588 116 HB3 ASN 17 HB1 ASN 17 -2.499 9.444 -0.085 117 HD21 ASN 17 HD21 ASN 17 -1.670 10.923 1.301 118 HD22 ASN 17 HD22 ASN 17 0.021 11.317 1.407 119 H SER 18 HN SER 18 -2.497 7.162 0.501 120 HA SER 18 HA SER 18 -0.187 6.484 1.995 121 HB2 SER 18 HB2 SER 18 -2.971 5.313 2.258 122 HB3 SER 18 HB1 SER 18 -1.718 5.352 3.500 123 HG SER 18 HG SER 18 -3.051 7.587 2.335 124 H LEU 19 HN LEU 19 -2.031 4.783 -0.435 125 HA LEU 19 HA LEU 19 -0.935 2.203 0.121 126 HB2 LEU 19 HB2 LEU 19 -3.086 2.548 -1.041 127 HB3 LEU 19 HB1 LEU 19 -2.233 3.264 -2.391 128 HG LEU 19 HG LEU 19 -3.031 0.812 -2.531 129 HD11 LEU 19 HD11 LEU 19 -0.225 1.537 -3.314 130 HD12 LEU 19 HD12 LEU 19 -1.686 1.868 -4.243 131 HD13 LEU 19 HD13 LEU 19 -1.173 0.202 -3.970 132 HD21 LEU 19 HD21 LEU 19 -1.409 -0.842 -1.787 133 HD22 LEU 19 HD22 LEU 19 -2.075 0.057 -0.425 134 HD23 LEU 19 HD23 LEU 19 -0.457 0.431 -1.021 135 H ALA 20 HN ALA 20 -0.436 4.468 -2.571 136 HA ALA 20 HA ALA 20 1.749 3.197 -3.735 137 HB1 ALA 20 HB1 ALA 20 0.505 5.009 -4.813 138 HB2 ALA 20 HB2 ALA 20 2.237 5.335 -4.808 139 HB3 ALA 20 HB3 ALA 20 1.183 6.164 -3.667 140 H GLN 21 HN GLN 21 1.731 5.519 -1.028 141 HA GLN 21 HA GLN 21 4.592 5.668 -0.918 142 HB2 GLN 21 HB2 GLN 21 4.356 6.930 1.047 143 HB3 GLN 21 HB1 GLN 21 2.931 7.343 0.103 144 HG2 GLN 21 HG2 GLN 21 1.579 5.833 1.417 145 HG3 GLN 21 HG1 GLN 21 3.012 5.302 2.310 146 HE21 GLN 21 HE21 GLN 21 0.769 7.916 1.758 147 HE22 GLN 21 HE22 GLN 21 1.151 8.814 3.201 148 H HIS 22 HN HIS 22 2.207 3.470 0.230 149 HA HIS 22 HA HIS 22 3.824 2.219 2.220 150 HB2 HIS 22 HB2 HIS 22 1.469 1.982 2.460 151 HB3 HIS 22 HB1 HIS 22 1.285 1.408 0.799 152 HD1 HIS 22 HD1 HIS 22 2.370 0.232 4.221 153 HD2 HIS 22 HD2 HIS 22 1.720 -1.255 0.392 154 HE1 HIS 22 HE1 HIS 22 2.508 -2.285 4.401 155 H VAL 23 HN VAL 23 3.086 1.579 -1.186 156 HA VAL 23 HA VAL 23 4.776 -0.703 -1.336 157 HB VAL 23 HB VAL 23 4.809 0.437 -3.888 158 HG11 VAL 23 HG11 VAL 23 4.521 -1.935 -3.304 159 HG12 VAL 23 HG12 VAL 23 3.298 -1.374 -4.446 160 HG13 VAL 23 HG13 VAL 23 2.884 -1.576 -2.743 161 HG21 VAL 23 HG21 VAL 23 2.477 0.926 -4.352 162 HG22 VAL 23 HG22 VAL 23 3.150 2.071 -3.191 163 HG23 VAL 23 HG23 VAL 23 2.100 0.764 -2.637 164 H ARG 24 HN ARG 24 5.331 2.662 -1.208 165 HA ARG 24 HA ARG 24 8.040 2.634 -2.116 166 HB2 ARG 24 HB2 ARG 24 6.616 4.546 -0.258 167 HB3 ARG 24 HB1 ARG 24 8.224 4.798 -0.916 168 HG2 ARG 24 HG2 ARG 24 6.020 4.327 -2.837 169 HG3 ARG 24 HG1 ARG 24 6.074 5.881 -2.005 170 HD2 ARG 24 HD2 ARG 24 7.243 5.896 -4.185 171 HD3 ARG 24 HD1 ARG 24 8.291 6.302 -2.829 172 HE ARG 24 HE ARG 24 9.176 4.013 -2.984 173 HH11 ARG 24 HH11 ARG 24 7.410 5.280 -5.728 174 HH12 ARG 24 HH12 ARG 24 8.301 4.351 -6.897 175 HH21 ARG 24 HH21 ARG 24 10.331 2.771 -4.508 176 HH22 ARG 24 HH22 ARG 24 9.951 2.891 -6.200 177 H ILE 25 HN ILE 25 6.460 2.505 1.103 178 HA ILE 25 HA ILE 25 8.814 2.499 2.584 179 HB ILE 25 HB ILE 25 7.658 1.710 4.484 180 HG12 ILE 25 HG12 ILE 25 5.338 0.804 2.763 181 HG13 ILE 25 HG11 ILE 25 6.630 -0.278 3.275 182 HG21 ILE 25 HG21 ILE 25 6.998 3.923 3.783 183 HG22 ILE 25 HG22 ILE 25 5.633 3.086 4.522 184 HG23 ILE 25 HG23 ILE 25 5.724 3.251 2.767 185 HD11 ILE 25 HD11 ILE 25 4.717 -0.515 4.718 186 HD12 ILE 25 HD12 ILE 25 4.740 1.214 5.077 187 HD13 ILE 25 HD13 ILE 25 6.065 0.183 5.619 188 H HIS 26 HN HIS 26 7.550 0.015 0.610 189 HA HIS 26 HA HIS 26 8.645 -2.196 2.043 190 HB2 HIS 26 HB2 HIS 26 7.409 -1.888 -0.669 191 HB3 HIS 26 HB1 HIS 26 8.220 -3.389 -0.222 192 HD1 HIS 26 HD1 HIS 26 7.293 -4.273 2.325 193 HD2 HIS 26 HD2 HIS 26 4.779 -1.981 -0.095 194 HE1 HIS 26 HE1 HIS 26 4.931 -4.657 3.166 195 H THR 27 HN THR 27 10.256 0.179 0.467 196 HA THR 27 HA THR 27 12.364 -1.597 -0.501 197 HB THR 27 HB THR 27 13.539 0.516 -1.135 198 HG1 THR 27 HG1 THR 27 12.783 2.155 0.030 199 HG21 THR 27 HG21 THR 27 12.185 -0.637 -2.779 200 HG22 THR 27 HG22 THR 27 12.000 1.108 -2.974 201 HG23 THR 27 HG23 THR 27 10.732 0.171 -2.184 202 H ALA 28 HN ALA 28 11.406 -0.313 2.379 203 HA ALA 28 HA ALA 28 14.100 -0.599 3.512 204 HB1 ALA 28 HB1 ALA 28 13.733 1.309 4.993 205 HB2 ALA 28 HB2 ALA 28 12.183 1.622 4.215 206 HB3 ALA 28 HB3 ALA 28 13.680 1.800 3.300 207 H GLN 29 HN GLN 29 10.701 -0.079 4.389 208 HA GLN 29 HA GLN 29 9.306 -1.044 5.868 209 HB2 GLN 29 HB2 GLN 29 11.169 -3.397 5.526 210 HB3 GLN 29 HB1 GLN 29 9.606 -3.462 6.333 211 HG2 GLN 29 HG2 GLN 29 8.472 -2.870 4.294 212 HG3 GLN 29 HG1 GLN 29 10.011 -2.639 3.468 213 HE21 GLN 29 HE21 GLN 29 11.203 -4.975 4.769 214 HE22 GLN 29 HE22 GLN 29 10.541 -6.343 3.943 Start of MODEL 4 1 H1 HIS 1 HT1 HIS 1 -14.495 -2.879 0.738 2 H2 HIS 1 HT2 HIS 1 -15.842 -1.977 1.232 3 H3 HIS 1 HT3 HIS 1 -14.327 -1.701 1.946 4 HA HIS 1 HA HIS 1 -14.960 -1.228 -0.912 5 HB2 HIS 1 HB2 HIS 1 -14.562 0.767 1.338 6 HB3 HIS 1 HB1 HIS 1 -14.826 1.166 -0.354 7 HD1 HIS 1 HD1 HIS 1 -16.573 0.948 2.739 8 HD2 HIS 1 HD2 HIS 1 -17.515 0.059 -1.219 9 HE1 HIS 1 HE1 HIS 1 -19.088 0.901 2.628 10 HE2 HIS 1 HE2 HIS 1 -19.630 0.549 0.193 11 H ILE 2 HN ILE 2 -12.893 -2.782 -0.634 12 HA ILE 2 HA ILE 2 -10.525 -1.099 -0.167 13 HB ILE 2 HB ILE 2 -9.306 -3.290 0.103 14 HG12 ILE 2 HG12 ILE 2 -12.119 -4.390 0.350 15 HG13 ILE 2 HG11 ILE 2 -11.041 -4.696 -1.011 16 HG21 ILE 2 HG21 ILE 2 -10.090 -3.606 2.412 17 HG22 ILE 2 HG22 ILE 2 -11.511 -2.626 2.052 18 HG23 ILE 2 HG23 ILE 2 -9.904 -1.902 1.999 19 HD11 ILE 2 HD11 ILE 2 -11.077 -6.567 0.529 20 HD12 ILE 2 HD12 ILE 2 -10.558 -5.515 1.848 21 HD13 ILE 2 HD13 ILE 2 -9.479 -5.823 0.486 22 H LEU 3 HN LEU 3 -10.540 -0.232 -2.287 23 HA LEU 3 HA LEU 3 -9.962 -2.067 -4.482 24 HB2 LEU 3 HB2 LEU 3 -11.372 -0.198 -5.026 25 HB3 LEU 3 HB1 LEU 3 -10.217 0.938 -4.351 26 HG LEU 3 HG LEU 3 -8.618 -0.050 -6.173 27 HD11 LEU 3 HD11 LEU 3 -11.325 -0.647 -7.347 28 HD12 LEU 3 HD12 LEU 3 -10.082 -1.822 -6.920 29 HD13 LEU 3 HD13 LEU 3 -9.796 -0.672 -8.226 30 HD21 LEU 3 HD21 LEU 3 -9.415 1.682 -7.750 31 HD22 LEU 3 HD22 LEU 3 -9.241 2.251 -6.089 32 HD23 LEU 3 HD23 LEU 3 -10.846 1.893 -6.737 33 H TYR 4 HN TYR 4 -8.402 0.469 -2.600 34 HA TYR 4 HA TYR 4 -6.009 0.372 -4.196 35 HB2 TYR 4 HB2 TYR 4 -6.812 1.974 -1.769 36 HB3 TYR 4 HB1 TYR 4 -5.220 2.102 -2.514 37 HD1 TYR 4 HD1 TYR 4 -5.316 2.488 -5.165 38 HD2 TYR 4 HD2 TYR 4 -8.421 3.465 -2.427 39 HE1 TYR 4 HE1 TYR 4 -6.208 4.132 -6.763 40 HE2 TYR 4 HE2 TYR 4 -9.316 5.104 -4.014 41 HH TYR 4 HH TYR 4 -8.372 5.244 -7.259 42 H ALA 5 HN ALA 5 -5.734 -1.977 -3.647 43 HA ALA 5 HA ALA 5 -4.683 -2.464 -0.964 44 HB1 ALA 5 HB1 ALA 5 -5.303 -4.412 -3.179 45 HB2 ALA 5 HB2 ALA 5 -6.374 -4.006 -1.836 46 HB3 ALA 5 HB3 ALA 5 -4.842 -4.825 -1.526 47 H CYS 6 HN CYS 6 -2.610 -2.870 -0.534 48 HA CYS 6 HA CYS 6 -0.608 -2.698 -2.596 49 HB2 CYS 6 HB2 CYS 6 -0.234 -1.787 -0.331 50 HB3 CYS 6 HB1 CYS 6 -0.348 -3.420 0.331 51 H ASP 7 HN ASP 7 -0.009 -4.346 -3.801 52 HA ASP 7 HA ASP 7 -1.129 -6.928 -3.407 53 HB2 ASP 7 HB2 ASP 7 -0.774 -5.858 -5.637 54 HB3 ASP 7 HB1 ASP 7 0.960 -6.071 -5.417 55 H SER 8 HN SER 8 0.070 -8.934 -3.492 56 HA SER 8 HA SER 8 1.639 -10.436 -2.884 57 HB2 SER 8 HB2 SER 8 3.440 -8.041 -2.485 58 HB3 SER 8 HB1 SER 8 3.964 -9.725 -2.377 59 HG SER 8 HG SER 8 2.596 -8.861 -4.680 60 H CYS 9 HN CYS 9 1.646 -7.601 -0.710 61 HA CYS 9 HA CYS 9 1.978 -9.402 1.570 62 HB2 CYS 9 HB2 CYS 9 1.553 -6.700 2.401 63 HB3 CYS 9 HB1 CYS 9 3.047 -7.644 2.463 64 H GLY 10 HN GLY 10 -0.436 -7.482 -0.009 65 HA2 GLY 10 HA2 GLY 10 -2.735 -7.848 0.098 66 HA3 GLY 10 HA1 GLY 10 -2.480 -8.862 1.511 67 H ASP 11 HN ASP 11 -1.487 -5.514 0.934 68 HA ASP 11 HA ASP 11 -2.764 -4.799 3.472 69 HB2 ASP 11 HB2 ASP 11 -1.001 -2.968 1.859 70 HB3 ASP 11 HB1 ASP 11 -1.291 -2.970 3.595 71 H LYS 12 HN LYS 12 -4.905 -4.541 2.916 72 HA LYS 12 HA LYS 12 -5.622 -3.142 0.488 73 HB2 LYS 12 HB2 LYS 12 -7.371 -4.247 2.693 74 HB3 LYS 12 HB1 LYS 12 -7.957 -3.586 1.176 75 HG2 LYS 12 HG2 LYS 12 -8.033 -5.850 0.784 76 HG3 LYS 12 HG1 LYS 12 -6.476 -5.405 0.088 77 HD2 LYS 12 HD2 LYS 12 -5.340 -6.156 2.101 78 HD3 LYS 12 HD1 LYS 12 -6.889 -6.548 2.848 79 HE2 LYS 12 HE2 LYS 12 -7.307 -8.231 1.151 80 HE3 LYS 12 HE1 LYS 12 -5.809 -7.801 0.328 81 HZ1 LYS 12 HZ1 LYS 12 -4.569 -8.531 2.258 82 HZ2 LYS 12 HZ2 LYS 12 -5.566 -9.785 1.700 83 HZ3 LYS 12 HZ3 LYS 12 -6.001 -8.902 3.082 84 H PHE 13 HN PHE 13 -5.317 -0.996 0.534 85 HA PHE 13 HA PHE 13 -6.250 0.519 2.867 86 HB2 PHE 13 HB2 PHE 13 -4.599 1.399 0.484 87 HB3 PHE 13 HB1 PHE 13 -5.061 2.433 1.841 88 HD1 PHE 13 HD1 PHE 13 -4.284 1.681 4.179 89 HD2 PHE 13 HD2 PHE 13 -2.621 0.216 0.544 90 HE1 PHE 13 HE1 PHE 13 -2.254 0.995 5.388 91 HE2 PHE 13 HE2 PHE 13 -0.594 -0.479 1.748 92 HZ PHE 13 HZ PHE 13 -0.408 -0.091 4.172 93 H LEU 14 HN LEU 14 -7.380 2.589 2.384 94 HA LEU 14 HA LEU 14 -9.173 2.330 0.056 95 HB2 LEU 14 HB2 LEU 14 -9.680 3.564 2.767 96 HB3 LEU 14 HB1 LEU 14 -10.751 3.774 1.397 97 HG LEU 14 HG LEU 14 -10.968 1.215 1.384 98 HD11 LEU 14 HD11 LEU 14 -9.821 1.580 4.147 99 HD12 LEU 14 HD12 LEU 14 -9.069 0.700 2.816 100 HD13 LEU 14 HD13 LEU 14 -10.571 0.110 3.526 101 HD21 LEU 14 HD21 LEU 14 -12.035 2.815 3.703 102 HD22 LEU 14 HD22 LEU 14 -12.679 1.276 3.136 103 HD23 LEU 14 HD23 LEU 14 -12.748 2.697 2.095 104 H ASP 15 HN ASP 15 -6.497 3.580 0.450 105 HA ASP 15 HA ASP 15 -7.110 6.232 -0.608 106 HB2 ASP 15 HB2 ASP 15 -6.826 6.531 1.831 107 HB3 ASP 15 HB1 ASP 15 -5.250 5.755 1.735 108 H ALA 16 HN ALA 16 -5.424 7.067 -1.941 109 HA ALA 16 HA ALA 16 -3.819 4.867 -3.033 110 HB1 ALA 16 HB1 ALA 16 -5.303 6.058 -4.580 111 HB2 ALA 16 HB2 ALA 16 -3.608 6.255 -5.030 112 HB3 ALA 16 HB3 ALA 16 -4.465 7.567 -4.219 113 H ASN 17 HN ASN 17 -3.639 8.134 -1.875 114 HA ASN 17 HA ASN 17 -0.973 8.751 -2.133 115 HB2 ASN 17 HB2 ASN 17 -2.599 10.341 -1.347 116 HB3 ASN 17 HB1 ASN 17 -2.954 9.352 0.064 117 HD21 ASN 17 HD21 ASN 17 -2.452 10.892 1.564 118 HD22 ASN 17 HD22 ASN 17 -0.841 11.471 1.831 119 H SER 18 HN SER 18 -2.563 7.056 0.553 120 HA SER 18 HA SER 18 -0.098 6.503 1.928 121 HB2 SER 18 HB2 SER 18 -2.801 5.210 2.373 122 HB3 SER 18 HB1 SER 18 -1.482 5.366 3.532 123 HG SER 18 HG SER 18 -3.076 7.458 2.437 124 H LEU 19 HN LEU 19 -2.030 4.881 -0.467 125 HA LEU 19 HA LEU 19 -1.029 2.254 -0.175 126 HB2 LEU 19 HB2 LEU 19 -2.915 3.270 -1.715 127 HB3 LEU 19 HB1 LEU 19 -1.602 3.473 -2.854 128 HG LEU 19 HG LEU 19 -2.739 0.930 -1.776 129 HD11 LEU 19 HD11 LEU 19 -2.343 1.945 -4.575 130 HD12 LEU 19 HD12 LEU 19 -3.862 1.949 -3.684 131 HD13 LEU 19 HD13 LEU 19 -3.104 0.420 -4.122 132 HD21 LEU 19 HD21 LEU 19 -1.036 -0.314 -3.001 133 HD22 LEU 19 HD22 LEU 19 -0.315 0.672 -1.726 134 HD23 LEU 19 HD23 LEU 19 -0.226 1.200 -3.406 135 H ALA 20 HN ALA 20 -0.230 4.714 -2.540 136 HA ALA 20 HA ALA 20 2.032 3.605 -3.656 137 HB1 ALA 20 HB1 ALA 20 1.494 6.547 -3.257 138 HB2 ALA 20 HB2 ALA 20 0.867 5.552 -4.572 139 HB3 ALA 20 HB3 ALA 20 2.602 5.842 -4.434 140 H GLN 21 HN GLN 21 1.909 5.790 -0.820 141 HA GLN 21 HA GLN 21 4.706 5.954 -0.479 142 HB2 GLN 21 HB2 GLN 21 4.292 6.986 1.567 143 HB3 GLN 21 HB1 GLN 21 2.821 7.333 0.670 144 HG2 GLN 21 HG2 GLN 21 1.608 5.665 1.821 145 HG3 GLN 21 HG1 GLN 21 3.079 4.988 2.520 146 HE21 GLN 21 HE21 GLN 21 0.725 5.817 3.906 147 HE22 GLN 21 HE22 GLN 21 1.186 7.105 4.986 148 H HIS 22 HN HIS 22 2.364 3.552 0.367 149 HA HIS 22 HA HIS 22 4.009 2.206 2.285 150 HB2 HIS 22 HB2 HIS 22 1.657 2.033 2.598 151 HB3 HIS 22 HB1 HIS 22 1.403 1.507 0.932 152 HD1 HIS 22 HD1 HIS 22 2.532 0.212 4.299 153 HD2 HIS 22 HD2 HIS 22 1.779 -1.152 0.445 154 HE1 HIS 22 HE1 HIS 22 2.593 -2.312 4.411 155 H VAL 23 HN VAL 23 3.201 1.755 -1.141 156 HA VAL 23 HA VAL 23 4.781 -0.593 -1.408 157 HB VAL 23 HB VAL 23 4.895 0.791 -3.868 158 HG11 VAL 23 HG11 VAL 23 4.749 -1.599 -3.641 159 HG12 VAL 23 HG12 VAL 23 3.392 -1.007 -4.601 160 HG13 VAL 23 HG13 VAL 23 3.149 -1.458 -2.912 161 HG21 VAL 23 HG21 VAL 23 2.157 0.888 -2.621 162 HG22 VAL 23 HG22 VAL 23 2.525 1.198 -4.320 163 HG23 VAL 23 HG23 VAL 23 3.150 2.275 -3.071 164 H ARG 24 HN ARG 24 5.480 2.773 -1.223 165 HA ARG 24 HA ARG 24 8.155 2.675 -2.176 166 HB2 ARG 24 HB2 ARG 24 6.890 4.569 -0.190 167 HB3 ARG 24 HB1 ARG 24 8.468 4.791 -0.941 168 HG2 ARG 24 HG2 ARG 24 7.437 4.953 -3.134 169 HG3 ARG 24 HG1 ARG 24 5.848 4.677 -2.422 170 HD2 ARG 24 HD2 ARG 24 6.215 6.748 -1.051 171 HD3 ARG 24 HD1 ARG 24 7.658 7.049 -2.017 172 HE ARG 24 HE ARG 24 5.696 6.713 -3.872 173 HH11 ARG 24 HH11 ARG 24 6.103 8.823 -1.108 174 HH12 ARG 24 HH12 ARG 24 5.087 10.074 -1.750 175 HH21 ARG 24 HH21 ARG 24 4.367 8.337 -4.724 176 HH22 ARG 24 HH22 ARG 24 4.101 9.806 -3.820 177 H ILE 25 HN ILE 25 6.676 2.385 1.082 178 HA ILE 25 HA ILE 25 9.135 2.134 2.399 179 HB ILE 25 HB ILE 25 8.042 1.297 4.319 180 HG12 ILE 25 HG12 ILE 25 5.590 0.697 2.647 181 HG13 ILE 25 HG11 ILE 25 6.775 -0.511 3.129 182 HG21 ILE 25 HG21 ILE 25 6.180 2.850 4.608 183 HG22 ILE 25 HG22 ILE 25 6.133 3.119 2.865 184 HG23 ILE 25 HG23 ILE 25 7.548 3.614 3.796 185 HD11 ILE 25 HD11 ILE 25 5.068 1.127 4.985 186 HD12 ILE 25 HD12 ILE 25 6.270 -0.067 5.477 187 HD13 ILE 25 HD13 ILE 25 4.842 -0.575 4.572 188 H HIS 26 HN HIS 26 7.582 -0.042 0.304 189 HA HIS 26 HA HIS 26 8.882 -2.419 1.334 190 HB2 HIS 26 HB2 HIS 26 7.181 -1.912 -1.102 191 HB3 HIS 26 HB1 HIS 26 7.960 -3.461 -0.794 192 HD1 HIS 26 HD1 HIS 26 7.328 -4.297 1.890 193 HD2 HIS 26 HD2 HIS 26 4.664 -1.936 -0.265 194 HE1 HIS 26 HE1 HIS 26 5.041 -4.649 2.938 195 H THR 27 HN THR 27 9.767 0.123 -0.751 196 HA THR 27 HA THR 27 11.519 -1.531 -2.379 197 HB THR 27 HB THR 27 12.163 0.560 -3.507 198 HG1 THR 27 HG1 THR 27 10.707 1.691 -1.381 199 HG21 THR 27 HG21 THR 27 10.219 -0.648 -4.321 200 HG22 THR 27 HG22 THR 27 9.964 1.090 -4.485 201 HG23 THR 27 HG23 THR 27 9.185 0.202 -3.173 202 H ALA 28 HN ALA 28 11.743 -0.873 0.624 203 HA ALA 28 HA ALA 28 13.388 -0.756 2.167 204 HB1 ALA 28 HB1 ALA 28 15.716 -1.059 1.539 205 HB2 ALA 28 HB2 ALA 28 15.309 -0.798 -0.157 206 HB3 ALA 28 HB3 ALA 28 14.691 -2.216 0.690 207 H GLN 29 HN GLN 29 14.502 0.818 3.277 208 HA GLN 29 HA GLN 29 14.955 3.369 1.903 209 HB2 GLN 29 HB2 GLN 29 13.455 3.010 4.508 210 HB3 GLN 29 HB1 GLN 29 14.035 4.559 3.912 211 HG2 GLN 29 HG2 GLN 29 12.630 4.247 1.889 212 HG3 GLN 29 HG1 GLN 29 11.986 2.776 2.612 213 HE21 GLN 29 HE21 GLN 29 10.585 2.915 4.339 214 HE22 GLN 29 HE22 GLN 29 9.807 4.404 4.788 Start of MODEL 5 1 H1 HIS 1 HT1 HIS 1 -14.698 0.012 1.790 2 H2 HIS 1 HT2 HIS 1 -16.116 0.776 1.273 3 H3 HIS 1 HT3 HIS 1 -14.683 1.669 1.433 4 HA HIS 1 HA HIS 1 -15.131 -0.535 -0.497 5 HB2 HIS 1 HB2 HIS 1 -15.017 2.468 -0.860 6 HB3 HIS 1 HB1 HIS 1 -14.874 1.327 -2.188 7 HD1 HIS 1 HD1 HIS 1 -17.007 0.275 -3.074 8 HD2 HIS 1 HD2 HIS 1 -17.601 2.646 0.290 9 HE1 HIS 1 HE1 HIS 1 -19.501 0.569 -2.881 10 HE2 HIS 1 HE2 HIS 1 -19.826 2.107 -0.905 11 H ILE 2 HN ILE 2 -13.226 -1.616 -0.325 12 HA ILE 2 HA ILE 2 -10.716 -0.358 0.061 13 HB ILE 2 HB ILE 2 -9.737 -2.519 -0.769 14 HG12 ILE 2 HG12 ILE 2 -12.641 -3.381 -0.897 15 HG13 ILE 2 HG11 ILE 2 -11.593 -3.135 -2.297 16 HG21 ILE 2 HG21 ILE 2 -11.818 -2.680 1.406 17 HG22 ILE 2 HG22 ILE 2 -10.152 -2.128 1.585 18 HG23 ILE 2 HG23 ILE 2 -10.487 -3.813 1.179 19 HD11 ILE 2 HD11 ILE 2 -11.791 -5.486 -1.767 20 HD12 ILE 2 HD12 ILE 2 -11.212 -5.186 -0.129 21 HD13 ILE 2 HD13 ILE 2 -10.137 -4.934 -1.503 22 H LEU 3 HN LEU 3 -9.707 0.929 -1.290 23 HA LEU 3 HA LEU 3 -10.622 1.032 -4.052 24 HB2 LEU 3 HB2 LEU 3 -10.137 2.987 -2.255 25 HB3 LEU 3 HB1 LEU 3 -8.590 2.944 -3.072 26 HG LEU 3 HG LEU 3 -11.257 3.388 -4.421 27 HD11 LEU 3 HD11 LEU 3 -9.027 5.323 -3.816 28 HD12 LEU 3 HD12 LEU 3 -10.591 5.261 -3.004 29 HD13 LEU 3 HD13 LEU 3 -10.502 5.679 -4.715 30 HD21 LEU 3 HD21 LEU 3 -9.904 3.977 -6.383 31 HD22 LEU 3 HD22 LEU 3 -9.677 2.296 -5.904 32 HD23 LEU 3 HD23 LEU 3 -8.447 3.499 -5.512 33 H TYR 4 HN TYR 4 -7.485 1.071 -2.359 34 HA TYR 4 HA TYR 4 -6.329 -0.208 -4.745 35 HB2 TYR 4 HB2 TYR 4 -5.072 1.857 -2.929 36 HB3 TYR 4 HB1 TYR 4 -4.183 0.932 -4.138 37 HD1 TYR 4 HD1 TYR 4 -5.293 1.001 -6.551 38 HD2 TYR 4 HD2 TYR 4 -5.795 3.967 -3.548 39 HE1 TYR 4 HE1 TYR 4 -5.860 2.639 -8.279 40 HE2 TYR 4 HE2 TYR 4 -6.370 5.620 -5.274 41 HH TYR 4 HH TYR 4 -5.834 5.889 -7.805 42 H ALA 5 HN ALA 5 -4.623 -1.720 -4.357 43 HA ALA 5 HA ALA 5 -4.449 -2.637 -1.576 44 HB1 ALA 5 HB1 ALA 5 -4.937 -4.450 -3.933 45 HB2 ALA 5 HB2 ALA 5 -6.137 -3.993 -2.727 46 HB3 ALA 5 HB3 ALA 5 -4.735 -4.948 -2.255 47 H CYS 6 HN CYS 6 -2.497 -3.153 -0.916 48 HA CYS 6 HA CYS 6 -0.277 -3.152 -2.791 49 HB2 CYS 6 HB2 CYS 6 -0.176 -1.966 -0.593 50 HB3 CYS 6 HB1 CYS 6 -0.267 -3.536 0.206 51 H ASP 7 HN ASP 7 -0.014 -5.028 -3.856 52 HA ASP 7 HA ASP 7 -1.058 -7.491 -2.865 53 HB2 ASP 7 HB2 ASP 7 -0.902 -6.763 -5.310 54 HB3 ASP 7 HB1 ASP 7 0.806 -7.186 -5.219 55 H SER 8 HN SER 8 0.353 -9.514 -3.003 56 HA SER 8 HA SER 8 2.080 -10.803 -2.311 57 HB2 SER 8 HB2 SER 8 3.648 -8.224 -2.099 58 HB3 SER 8 HB1 SER 8 4.326 -9.845 -1.915 59 HG SER 8 HG SER 8 3.034 -9.930 -4.167 60 H CYS 9 HN CYS 9 1.824 -7.814 -0.392 61 HA CYS 9 HA CYS 9 2.074 -9.404 2.048 62 HB2 CYS 9 HB2 CYS 9 1.584 -6.674 2.648 63 HB3 CYS 9 HB1 CYS 9 3.110 -7.559 2.783 64 H GLY 10 HN GLY 10 -0.270 -7.657 0.163 65 HA2 GLY 10 HA2 GLY 10 -2.566 -8.041 0.156 66 HA3 GLY 10 HA1 GLY 10 -2.399 -8.943 1.654 67 H ASP 11 HN ASP 11 -1.465 -5.610 0.839 68 HA ASP 11 HA ASP 11 -2.832 -4.752 3.294 69 HB2 ASP 11 HB2 ASP 11 -0.933 -3.089 1.628 70 HB3 ASP 11 HB1 ASP 11 -1.412 -2.833 3.301 71 H LYS 12 HN LYS 12 -4.935 -4.319 2.811 72 HA LYS 12 HA LYS 12 -5.596 -2.946 0.330 73 HB2 LYS 12 HB2 LYS 12 -7.304 -4.104 2.528 74 HB3 LYS 12 HB1 LYS 12 -7.971 -3.198 1.182 75 HG2 LYS 12 HG2 LYS 12 -8.246 -5.469 0.649 76 HG3 LYS 12 HG1 LYS 12 -6.905 -4.901 -0.343 77 HD2 LYS 12 HD2 LYS 12 -5.306 -5.965 1.069 78 HD3 LYS 12 HD1 LYS 12 -6.527 -6.307 2.296 79 HE2 LYS 12 HE2 LYS 12 -6.008 -8.315 1.041 80 HE3 LYS 12 HE1 LYS 12 -7.666 -7.808 0.733 81 HZ1 LYS 12 HZ1 LYS 12 -6.774 -6.708 -1.321 82 HZ2 LYS 12 HZ2 LYS 12 -6.755 -8.397 -1.331 83 HZ3 LYS 12 HZ3 LYS 12 -5.319 -7.536 -1.053 84 H PHE 13 HN PHE 13 -5.377 -0.823 0.281 85 HA PHE 13 HA PHE 13 -5.979 0.756 2.680 86 HB2 PHE 13 HB2 PHE 13 -4.385 1.399 0.196 87 HB3 PHE 13 HB1 PHE 13 -4.851 2.632 1.373 88 HD1 PHE 13 HD1 PHE 13 -3.656 2.926 3.358 89 HD2 PHE 13 HD2 PHE 13 -2.925 -0.489 0.933 90 HE1 PHE 13 HE1 PHE 13 -1.670 2.400 4.708 91 HE2 PHE 13 HE2 PHE 13 -0.943 -1.027 2.281 92 HZ PHE 13 HZ PHE 13 -0.311 0.418 4.171 93 H LEU 14 HN LEU 14 -7.233 2.655 2.517 94 HA LEU 14 HA LEU 14 -9.282 2.515 0.410 95 HB2 LEU 14 HB2 LEU 14 -9.383 4.061 3.007 96 HB3 LEU 14 HB1 LEU 14 -10.717 3.731 1.917 97 HG LEU 14 HG LEU 14 -9.257 1.680 3.587 98 HD11 LEU 14 HD11 LEU 14 -11.370 1.521 4.807 99 HD12 LEU 14 HD12 LEU 14 -12.027 2.840 3.836 100 HD13 LEU 14 HD13 LEU 14 -10.667 3.135 4.923 101 HD21 LEU 14 HD21 LEU 14 -11.657 1.363 1.792 102 HD22 LEU 14 HD22 LEU 14 -10.952 0.116 2.820 103 HD23 LEU 14 HD23 LEU 14 -10.034 0.761 1.457 104 H ASP 15 HN ASP 15 -6.485 3.961 0.991 105 HA ASP 15 HA ASP 15 -7.222 6.488 -0.316 106 HB2 ASP 15 HB2 ASP 15 -6.833 7.013 2.002 107 HB3 ASP 15 HB1 ASP 15 -5.365 6.044 2.029 108 H ALA 16 HN ALA 16 -5.362 7.469 -1.520 109 HA ALA 16 HA ALA 16 -4.071 5.257 -2.955 110 HB1 ALA 16 HB1 ALA 16 -4.425 8.151 -3.746 111 HB2 ALA 16 HB2 ALA 16 -5.450 6.814 -4.264 112 HB3 ALA 16 HB3 ALA 16 -3.761 6.874 -4.764 113 H ASN 17 HN ASN 17 -3.450 8.407 -1.610 114 HA ASN 17 HA ASN 17 -0.743 8.687 -1.952 115 HB2 ASN 17 HB2 ASN 17 -2.157 10.446 -1.131 116 HB3 ASN 17 HB1 ASN 17 -2.565 9.513 0.303 117 HD21 ASN 17 HD21 ASN 17 -1.211 9.558 2.042 118 HD22 ASN 17 HD22 ASN 17 0.215 10.533 2.125 119 H SER 18 HN SER 18 -2.436 7.156 0.771 120 HA SER 18 HA SER 18 -0.091 6.388 2.170 121 HB2 SER 18 HB2 SER 18 -1.735 4.756 3.301 122 HB3 SER 18 HB1 SER 18 -2.082 6.478 3.448 123 HG SER 18 HG SER 18 -3.613 6.273 1.816 124 H LEU 19 HN LEU 19 -2.186 4.680 -0.111 125 HA LEU 19 HA LEU 19 -1.008 2.159 0.069 126 HB2 LEU 19 HB2 LEU 19 -3.148 2.664 -1.064 127 HB3 LEU 19 HB1 LEU 19 -2.266 3.464 -2.346 128 HG LEU 19 HG LEU 19 -3.133 1.072 -2.725 129 HD11 LEU 19 HD11 LEU 19 -1.677 2.207 -4.291 130 HD12 LEU 19 HD12 LEU 19 -1.258 0.499 -4.157 131 HD13 LEU 19 HD13 LEU 19 -0.268 1.718 -3.350 132 HD21 LEU 19 HD21 LEU 19 -0.654 0.461 -1.139 133 HD22 LEU 19 HD22 LEU 19 -1.586 -0.706 -2.076 134 HD23 LEU 19 HD23 LEU 19 -2.312 0.081 -0.674 135 H ALA 20 HN ALA 20 -0.451 4.620 -2.440 136 HA ALA 20 HA ALA 20 1.678 3.318 -3.702 137 HB1 ALA 20 HB1 ALA 20 0.423 5.194 -4.680 138 HB2 ALA 20 HB2 ALA 20 2.167 5.450 -4.754 139 HB3 ALA 20 HB3 ALA 20 1.201 6.296 -3.545 140 H GLN 21 HN GLN 21 1.768 5.605 -0.951 141 HA GLN 21 HA GLN 21 4.635 5.661 -0.963 142 HB2 GLN 21 HB2 GLN 21 4.548 7.013 0.925 143 HB3 GLN 21 HB1 GLN 21 3.046 7.405 0.103 144 HG2 GLN 21 HG2 GLN 21 1.778 6.092 1.623 145 HG3 GLN 21 HG1 GLN 21 3.242 5.397 2.328 146 HE21 GLN 21 HE21 GLN 21 2.727 6.085 4.398 147 HE22 GLN 21 HE22 GLN 21 2.808 7.763 4.873 148 H HIS 22 HN HIS 22 2.227 3.563 0.288 149 HA HIS 22 HA HIS 22 3.871 2.222 2.193 150 HB2 HIS 22 HB2 HIS 22 1.507 2.036 2.477 151 HB3 HIS 22 HB1 HIS 22 1.287 1.480 0.812 152 HD1 HIS 22 HD1 HIS 22 2.393 0.273 4.209 153 HD2 HIS 22 HD2 HIS 22 1.691 -1.186 0.375 154 HE1 HIS 22 HE1 HIS 22 2.506 -2.246 4.369 155 H VAL 23 HN VAL 23 2.993 1.600 -1.208 156 HA VAL 23 HA VAL 23 4.616 -0.720 -1.417 157 HB VAL 23 HB VAL 23 4.633 0.430 -3.965 158 HG11 VAL 23 HG11 VAL 23 3.034 -1.328 -4.486 159 HG12 VAL 23 HG12 VAL 23 2.687 -1.534 -2.769 160 HG13 VAL 23 HG13 VAL 23 4.288 -1.931 -3.401 161 HG21 VAL 23 HG21 VAL 23 3.035 2.110 -3.222 162 HG22 VAL 23 HG22 VAL 23 1.962 0.829 -2.651 163 HG23 VAL 23 HG23 VAL 23 2.305 0.992 -4.374 164 H ARG 24 HN ARG 24 5.281 2.631 -1.322 165 HA ARG 24 HA ARG 24 7.963 2.481 -2.308 166 HB2 ARG 24 HB2 ARG 24 6.571 4.509 -0.568 167 HB3 ARG 24 HB1 ARG 24 8.232 4.672 -1.110 168 HG2 ARG 24 HG2 ARG 24 7.511 4.717 -3.433 169 HG3 ARG 24 HG1 ARG 24 5.833 4.504 -2.928 170 HD2 ARG 24 HD2 ARG 24 6.657 6.883 -3.473 171 HD3 ARG 24 HD1 ARG 24 5.713 6.643 -2.004 172 HE ARG 24 HE ARG 24 8.611 6.528 -1.739 173 HH11 ARG 24 HH11 ARG 24 5.727 8.507 -1.524 174 HH12 ARG 24 HH12 ARG 24 6.383 9.547 -0.298 175 HH21 ARG 24 HH21 ARG 24 9.479 7.919 -0.141 176 HH22 ARG 24 HH22 ARG 24 8.510 9.229 0.473 177 H ILE 25 HN ILE 25 6.459 2.441 0.955 178 HA ILE 25 HA ILE 25 8.851 2.494 2.369 179 HB ILE 25 HB ILE 25 7.751 1.670 4.312 180 HG12 ILE 25 HG12 ILE 25 5.398 0.824 2.609 181 HG13 ILE 25 HG11 ILE 25 6.643 -0.280 3.178 182 HG21 ILE 25 HG21 ILE 25 7.141 3.917 3.684 183 HG22 ILE 25 HG22 ILE 25 5.759 3.107 4.424 184 HG23 ILE 25 HG23 ILE 25 5.832 3.309 2.674 185 HD11 ILE 25 HD11 ILE 25 4.686 -0.399 4.581 186 HD12 ILE 25 HD12 ILE 25 4.786 1.332 4.901 187 HD13 ILE 25 HD13 ILE 25 6.050 0.255 5.487 188 H HIS 26 HN HIS 26 7.428 -0.052 0.574 189 HA HIS 26 HA HIS 26 8.754 -2.228 1.836 190 HB2 HIS 26 HB2 HIS 26 7.342 -1.925 -0.803 191 HB3 HIS 26 HB1 HIS 26 8.148 -3.424 -0.352 192 HD1 HIS 26 HD1 HIS 26 7.309 -4.195 2.277 193 HD2 HIS 26 HD2 HIS 26 4.742 -1.984 -0.165 194 HE1 HIS 26 HE1 HIS 26 4.970 -4.544 3.193 195 H THR 27 HN THR 27 9.706 0.044 -0.630 196 HA THR 27 HA THR 27 12.029 -1.628 -1.279 197 HB THR 27 HB THR 27 10.640 -0.621 -3.147 198 HG1 THR 27 HG1 THR 27 13.429 -0.093 -2.928 199 HG21 THR 27 HG21 THR 27 12.002 1.923 -2.260 200 HG22 THR 27 HG22 THR 27 10.275 1.590 -2.146 201 HG23 THR 27 HG23 THR 27 11.045 1.717 -3.728 202 H ALA 28 HN ALA 28 11.162 0.716 0.851 203 HA ALA 28 HA ALA 28 13.560 2.301 0.838 204 HB1 ALA 28 HB1 ALA 28 11.393 3.199 1.611 205 HB2 ALA 28 HB2 ALA 28 12.661 3.342 2.826 206 HB3 ALA 28 HB3 ALA 28 11.440 2.080 2.972 207 H GLN 29 HN GLN 29 15.100 2.357 2.556 208 HA GLN 29 HA GLN 29 15.271 0.037 4.282 209 HB2 GLN 29 HB2 GLN 29 17.681 -0.351 3.514 210 HB3 GLN 29 HB1 GLN 29 16.395 -0.946 2.482 211 HG2 GLN 29 HG2 GLN 29 18.003 -0.014 1.053 212 HG3 GLN 29 HG1 GLN 29 16.677 1.141 1.106 213 HE21 GLN 29 HE21 GLN 29 17.028 3.164 1.944 214 HE22 GLN 29 HE22 GLN 29 18.591 3.743 2.402 Start of MODEL 6 1 H1 HIS 1 HT1 HIS 1 -14.085 2.840 1.019 2 H2 HIS 1 HT2 HIS 1 -13.727 2.296 2.585 3 H3 HIS 1 HT3 HIS 1 -15.288 2.090 1.952 4 HA HIS 1 HA HIS 1 -14.078 0.017 1.921 5 HB2 HIS 1 HB2 HIS 1 -15.604 1.025 -0.066 6 HB3 HIS 1 HB1 HIS 1 -14.108 0.766 -0.954 7 HD1 HIS 1 HD1 HIS 1 -14.417 -1.322 -2.242 8 HD2 HIS 1 HD2 HIS 1 -15.907 -1.649 1.625 9 HE1 HIS 1 HE1 HIS 1 -15.220 -3.697 -2.024 10 HE2 HIS 1 HE2 HIS 1 -16.309 -3.802 0.250 11 H ILE 2 HN ILE 2 -12.215 -1.134 1.459 12 HA ILE 2 HA ILE 2 -9.898 0.565 0.885 13 HB ILE 2 HB ILE 2 -8.537 -1.304 1.852 14 HG12 ILE 2 HG12 ILE 2 -10.427 -3.032 1.565 15 HG13 ILE 2 HG11 ILE 2 -9.482 -3.090 3.051 16 HG21 ILE 2 HG21 ILE 2 -9.059 0.687 3.112 17 HG22 ILE 2 HG22 ILE 2 -9.061 -0.723 4.170 18 HG23 ILE 2 HG23 ILE 2 -10.586 -0.017 3.639 19 HD11 ILE 2 HD11 ILE 2 -12.211 -1.846 2.759 20 HD12 ILE 2 HD12 ILE 2 -11.276 -1.971 4.250 21 HD13 ILE 2 HD13 ILE 2 -11.867 -3.430 3.454 22 H LEU 3 HN LEU 3 -10.597 0.414 -1.394 23 HA LEU 3 HA LEU 3 -10.370 -2.046 -2.816 24 HB2 LEU 3 HB2 LEU 3 -11.742 -0.223 -3.654 25 HB3 LEU 3 HB1 LEU 3 -10.330 0.810 -3.786 26 HG LEU 3 HG LEU 3 -9.468 -1.083 -5.386 27 HD11 LEU 3 HD11 LEU 3 -12.453 -1.435 -5.557 28 HD12 LEU 3 HD12 LEU 3 -11.284 -2.633 -4.996 29 HD13 LEU 3 HD13 LEU 3 -11.269 -2.103 -6.679 30 HD21 LEU 3 HD21 LEU 3 -9.824 1.217 -6.036 31 HD22 LEU 3 HD22 LEU 3 -11.561 0.930 -6.183 32 HD23 LEU 3 HD23 LEU 3 -10.437 0.124 -7.278 33 H TYR 4 HN TYR 4 -8.176 0.634 -2.191 34 HA TYR 4 HA TYR 4 -6.330 -0.027 -4.237 35 HB2 TYR 4 HB2 TYR 4 -5.868 1.656 -1.764 36 HB3 TYR 4 HB1 TYR 4 -4.903 1.668 -3.239 37 HD1 TYR 4 HD1 TYR 4 -6.431 2.035 -5.455 38 HD2 TYR 4 HD2 TYR 4 -7.356 3.373 -1.521 39 HE1 TYR 4 HE1 TYR 4 -7.861 3.803 -6.390 40 HE2 TYR 4 HE2 TYR 4 -8.783 5.128 -2.445 41 HH TYR 4 HH TYR 4 -9.789 5.188 -5.676 42 H ALA 5 HN ALA 5 -5.179 -1.847 -4.223 43 HA ALA 5 HA ALA 5 -4.544 -3.049 -1.626 44 HB1 ALA 5 HB1 ALA 5 -4.820 -4.399 -4.304 45 HB2 ALA 5 HB2 ALA 5 -6.054 -4.347 -3.047 46 HB3 ALA 5 HB3 ALA 5 -4.533 -5.192 -2.754 47 H CYS 6 HN CYS 6 -2.554 -3.197 -0.997 48 HA CYS 6 HA CYS 6 -0.331 -2.783 -2.803 49 HB2 CYS 6 HB2 CYS 6 -0.341 -1.876 -0.480 50 HB3 CYS 6 HB1 CYS 6 -0.342 -3.529 0.131 51 H ASP 7 HN ASP 7 0.012 -4.443 -4.126 52 HA ASP 7 HA ASP 7 -0.754 -7.092 -3.683 53 HB2 ASP 7 HB2 ASP 7 -0.442 -6.192 -5.919 54 HB3 ASP 7 HB1 ASP 7 1.274 -5.950 -5.612 55 H SER 8 HN SER 8 0.567 -8.999 -3.550 56 HA SER 8 HA SER 8 2.316 -10.316 -2.970 57 HB2 SER 8 HB2 SER 8 3.892 -7.791 -2.438 58 HB3 SER 8 HB1 SER 8 4.543 -9.430 -2.545 59 HG SER 8 HG SER 8 3.027 -8.551 -4.711 60 H CYS 9 HN CYS 9 1.703 -7.551 -0.818 61 HA CYS 9 HA CYS 9 2.131 -9.343 1.470 62 HB2 CYS 9 HB2 CYS 9 1.414 -6.700 2.291 63 HB3 CYS 9 HB1 CYS 9 2.960 -7.530 2.486 64 H GLY 10 HN GLY 10 -0.317 -7.366 -0.100 65 HA2 GLY 10 HA2 GLY 10 -2.593 -7.996 -0.187 66 HA3 GLY 10 HA1 GLY 10 -2.367 -8.934 1.279 67 H ASP 11 HN ASP 11 -1.208 -5.652 0.996 68 HA ASP 11 HA ASP 11 -2.799 -4.912 3.296 69 HB2 ASP 11 HB2 ASP 11 -1.026 -3.066 1.691 70 HB3 ASP 11 HB1 ASP 11 -1.506 -2.913 3.375 71 H LYS 12 HN LYS 12 -4.751 -3.966 3.175 72 HA LYS 12 HA LYS 12 -5.573 -2.898 0.558 73 HB2 LYS 12 HB2 LYS 12 -7.395 -3.673 2.833 74 HB3 LYS 12 HB1 LYS 12 -7.828 -3.396 1.153 75 HG2 LYS 12 HG2 LYS 12 -6.164 -5.682 2.191 76 HG3 LYS 12 HG1 LYS 12 -7.861 -5.762 1.717 77 HD2 LYS 12 HD2 LYS 12 -7.246 -5.144 -0.571 78 HD3 LYS 12 HD1 LYS 12 -5.547 -5.071 -0.095 79 HE2 LYS 12 HE2 LYS 12 -5.607 -7.440 0.499 80 HE3 LYS 12 HE1 LYS 12 -7.312 -7.512 0.057 81 HZ1 LYS 12 HZ1 LYS 12 -5.007 -7.047 -1.753 82 HZ2 LYS 12 HZ2 LYS 12 -6.627 -6.851 -2.225 83 HZ3 LYS 12 HZ3 LYS 12 -6.067 -8.370 -1.743 84 H PHE 13 HN PHE 13 -5.400 -0.764 0.459 85 HA PHE 13 HA PHE 13 -5.744 0.810 2.911 86 HB2 PHE 13 HB2 PHE 13 -4.254 1.290 0.353 87 HB3 PHE 13 HB1 PHE 13 -4.708 2.647 1.395 88 HD1 PHE 13 HD1 PHE 13 -3.394 3.208 3.225 89 HD2 PHE 13 HD2 PHE 13 -2.919 -0.603 1.399 90 HE1 PHE 13 HE1 PHE 13 -1.410 2.796 4.618 91 HE2 PHE 13 HE2 PHE 13 -0.936 -1.024 2.792 92 HZ PHE 13 HZ PHE 13 -0.200 0.679 4.433 93 H LEU 14 HN LEU 14 -6.905 2.711 2.933 94 HA LEU 14 HA LEU 14 -9.279 2.725 1.240 95 HB2 LEU 14 HB2 LEU 14 -9.717 2.917 3.568 96 HB3 LEU 14 HB1 LEU 14 -8.469 4.127 3.781 97 HG LEU 14 HG LEU 14 -9.856 5.725 2.470 98 HD11 LEU 14 HD11 LEU 14 -12.214 5.201 2.104 99 HD12 LEU 14 HD12 LEU 14 -11.932 3.553 2.668 100 HD13 LEU 14 HD13 LEU 14 -11.161 4.121 1.188 101 HD21 LEU 14 HD21 LEU 14 -9.883 5.754 4.895 102 HD22 LEU 14 HD22 LEU 14 -11.140 4.518 4.913 103 HD23 LEU 14 HD23 LEU 14 -11.486 6.116 4.258 104 H ASP 15 HN ASP 15 -6.380 4.497 1.891 105 HA ASP 15 HA ASP 15 -7.119 6.567 -0.066 106 HB2 ASP 15 HB2 ASP 15 -6.452 7.433 2.125 107 HB3 ASP 15 HB1 ASP 15 -4.943 6.529 2.042 108 H ALA 16 HN ALA 16 -5.573 7.110 -1.728 109 HA ALA 16 HA ALA 16 -4.313 4.627 -2.648 110 HB1 ALA 16 HB1 ALA 16 -4.944 7.168 -4.156 111 HB2 ALA 16 HB2 ALA 16 -5.914 5.695 -4.163 112 HB3 ALA 16 HB3 ALA 16 -4.294 5.689 -4.858 113 H ASN 17 HN ASN 17 -3.704 7.910 -1.851 114 HA ASN 17 HA ASN 17 -1.091 8.166 -2.852 115 HB2 ASN 17 HB2 ASN 17 -2.802 9.925 -2.049 116 HB3 ASN 17 HB1 ASN 17 -2.180 9.591 -0.439 117 HD21 ASN 17 HD21 ASN 17 -0.177 9.486 -3.298 118 HD22 ASN 17 HD22 ASN 17 0.781 10.876 -2.912 119 H SER 18 HN SER 18 -2.424 7.244 0.268 120 HA SER 18 HA SER 18 0.092 6.800 1.542 121 HB2 SER 18 HB2 SER 18 -2.597 5.636 2.302 122 HB3 SER 18 HB1 SER 18 -1.198 5.864 3.352 123 HG SER 18 HG SER 18 -2.549 7.987 2.028 124 H LEU 19 HN LEU 19 -2.000 4.898 -0.464 125 HA LEU 19 HA LEU 19 -0.941 2.340 0.169 126 HB2 LEU 19 HB2 LEU 19 -3.113 2.666 -0.930 127 HB3 LEU 19 HB1 LEU 19 -2.315 3.361 -2.321 128 HG LEU 19 HG LEU 19 -3.168 0.907 -2.369 129 HD11 LEU 19 HD11 LEU 19 -2.013 1.949 -4.206 130 HD12 LEU 19 HD12 LEU 19 -1.435 0.299 -3.971 131 HD13 LEU 19 HD13 LEU 19 -0.461 1.663 -3.418 132 HD21 LEU 19 HD21 LEU 19 -0.462 0.540 -1.099 133 HD22 LEU 19 HD22 LEU 19 -1.472 -0.743 -1.765 134 HD23 LEU 19 HD23 LEU 19 -2.016 0.163 -0.352 135 H ALA 20 HN ALA 20 -0.451 4.453 -2.645 136 HA ALA 20 HA ALA 20 1.688 3.086 -3.794 137 HB1 ALA 20 HB1 ALA 20 0.428 4.900 -4.895 138 HB2 ALA 20 HB2 ALA 20 2.175 5.124 -5.003 139 HB3 ALA 20 HB3 ALA 20 1.236 6.071 -3.851 140 H GLN 21 HN GLN 21 1.764 5.528 -1.204 141 HA GLN 21 HA GLN 21 4.634 5.599 -1.174 142 HB2 GLN 21 HB2 GLN 21 4.482 7.116 0.565 143 HB3 GLN 21 HB1 GLN 21 2.965 7.389 -0.279 144 HG2 GLN 21 HG2 GLN 21 1.775 6.061 1.334 145 HG3 GLN 21 HG1 GLN 21 3.290 5.628 2.135 146 HE21 GLN 21 HE21 GLN 21 4.373 7.195 3.355 147 HE22 GLN 21 HE22 GLN 21 3.575 8.638 3.917 148 H HIS 22 HN HIS 22 2.218 3.554 0.129 149 HA HIS 22 HA HIS 22 3.810 2.405 2.218 150 HB2 HIS 22 HB2 HIS 22 1.477 2.182 2.534 151 HB3 HIS 22 HB1 HIS 22 1.220 1.618 0.880 152 HD1 HIS 22 HD1 HIS 22 2.317 0.400 4.277 153 HD2 HIS 22 HD2 HIS 22 1.567 -1.067 0.464 154 HE1 HIS 22 HE1 HIS 22 2.321 -2.123 4.469 155 H VAL 23 HN VAL 23 3.027 1.555 -1.140 156 HA VAL 23 HA VAL 23 4.604 -0.789 -1.206 157 HB VAL 23 HB VAL 23 4.777 0.369 -3.776 158 HG11 VAL 23 HG11 VAL 23 2.857 -1.677 -2.678 159 HG12 VAL 23 HG12 VAL 23 4.501 -2.003 -3.242 160 HG13 VAL 23 HG13 VAL 23 3.269 -1.449 -4.379 161 HG21 VAL 23 HG21 VAL 23 2.043 0.673 -2.569 162 HG22 VAL 23 HG22 VAL 23 2.434 0.819 -4.284 163 HG23 VAL 23 HG23 VAL 23 3.087 1.981 -3.130 164 H ARG 24 HN ARG 24 5.363 2.511 -1.077 165 HA ARG 24 HA ARG 24 8.103 2.233 -1.938 166 HB2 ARG 24 HB2 ARG 24 6.699 4.479 -0.492 167 HB3 ARG 24 HB1 ARG 24 8.343 4.550 -1.118 168 HG2 ARG 24 HG2 ARG 24 7.514 4.229 -3.390 169 HG3 ARG 24 HG1 ARG 24 5.864 4.133 -2.781 170 HD2 ARG 24 HD2 ARG 24 6.050 6.434 -1.944 171 HD3 ARG 24 HD1 ARG 24 7.691 6.525 -2.584 172 HE ARG 24 HE ARG 24 6.144 5.803 -4.724 173 HH11 ARG 24 HH11 ARG 24 6.139 8.479 -2.451 174 HH12 ARG 24 HH12 ARG 24 5.494 9.612 -3.606 175 HH21 ARG 24 HH21 ARG 24 5.270 7.298 -6.228 176 HH22 ARG 24 HH22 ARG 24 5.008 8.945 -5.737 177 H ILE 25 HN ILE 25 6.331 2.324 1.164 178 HA ILE 25 HA ILE 25 8.635 2.555 2.740 179 HB ILE 25 HB ILE 25 7.415 1.861 4.650 180 HG12 ILE 25 HG12 ILE 25 5.194 0.804 2.900 181 HG13 ILE 25 HG11 ILE 25 6.483 -0.214 3.531 182 HG21 ILE 25 HG21 ILE 25 5.558 3.280 2.756 183 HG22 ILE 25 HG22 ILE 25 6.745 4.016 3.834 184 HG23 ILE 25 HG23 ILE 25 5.345 3.182 4.505 185 HD11 ILE 25 HD11 ILE 25 5.809 0.345 5.805 186 HD12 ILE 25 HD12 ILE 25 4.484 -0.376 4.890 187 HD13 ILE 25 HD13 ILE 25 4.520 1.366 5.171 188 H HIS 26 HN HIS 26 7.387 -0.089 0.961 189 HA HIS 26 HA HIS 26 8.572 -2.200 2.453 190 HB2 HIS 26 HB2 HIS 26 7.476 -2.039 -0.349 191 HB3 HIS 26 HB1 HIS 26 8.209 -3.512 0.285 192 HD1 HIS 26 HD1 HIS 26 7.045 -4.244 2.742 193 HD2 HIS 26 HD2 HIS 26 4.825 -1.952 0.058 194 HE1 HIS 26 HE1 HIS 26 4.615 -4.488 3.421 195 H THR 27 HN THR 27 9.731 -0.121 -0.116 196 HA THR 27 HA THR 27 12.154 -1.699 -0.406 197 HB THR 27 HB THR 27 12.847 0.212 -1.935 198 HG1 THR 27 HG1 THR 27 11.564 1.893 -1.404 199 HG21 THR 27 HG21 THR 27 10.313 -1.313 -2.542 200 HG22 THR 27 HG22 THR 27 11.967 -1.858 -2.826 201 HG23 THR 27 HG23 THR 27 11.316 -0.499 -3.745 202 H ALA 28 HN ALA 28 10.969 0.967 1.385 203 HA ALA 28 HA ALA 28 11.836 2.337 2.962 204 HB1 ALA 28 HB1 ALA 28 14.123 0.375 3.032 205 HB2 ALA 28 HB2 ALA 28 12.612 0.220 3.932 206 HB3 ALA 28 HB3 ALA 28 13.710 1.558 4.275 207 H GLN 29 HN GLN 29 12.288 4.239 2.155 208 HA GLN 29 HA GLN 29 13.361 5.996 1.222 209 HB2 GLN 29 HB2 GLN 29 15.807 4.228 1.407 210 HB3 GLN 29 HB1 GLN 29 15.832 5.926 0.954 211 HG2 GLN 29 HG2 GLN 29 14.974 6.541 3.142 212 HG3 GLN 29 HG1 GLN 29 14.882 4.840 3.597 213 HE21 GLN 29 HE21 GLN 29 17.363 4.173 2.229 214 HE22 GLN 29 HE22 GLN 29 18.642 4.786 3.222 Start of MODEL 7 1 H1 HIS 1 HT1 HIS 1 -13.166 2.820 -7.815 2 H2 HIS 1 HT2 HIS 1 -14.148 2.770 -6.439 3 H3 HIS 1 HT3 HIS 1 -14.551 1.842 -7.806 4 HA HIS 1 HA HIS 1 -13.599 0.515 -6.021 5 HB2 HIS 1 HB2 HIS 1 -11.775 -0.570 -7.419 6 HB3 HIS 1 HB1 HIS 1 -13.351 -0.427 -8.183 7 HD1 HIS 1 HD1 HIS 1 -9.798 0.530 -8.565 8 HD2 HIS 1 HD2 HIS 1 -13.457 1.511 -10.286 9 HE1 HIS 1 HE1 HIS 1 -9.249 1.725 -10.707 10 HE2 HIS 1 HE2 HIS 1 -11.475 2.156 -11.812 11 H ILE 2 HN ILE 2 -12.966 1.987 -4.325 12 HA ILE 2 HA ILE 2 -10.181 2.864 -4.380 13 HB ILE 2 HB ILE 2 -10.827 3.732 -2.008 14 HG12 ILE 2 HG12 ILE 2 -13.302 4.439 -2.042 15 HG13 ILE 2 HG11 ILE 2 -13.526 3.162 -3.237 16 HG21 ILE 2 HG21 ILE 2 -11.670 5.809 -3.003 17 HG22 ILE 2 HG22 ILE 2 -11.925 4.961 -4.529 18 HG23 ILE 2 HG23 ILE 2 -10.293 5.151 -3.888 19 HD11 ILE 2 HD11 ILE 2 -14.135 2.409 -1.017 20 HD12 ILE 2 HD12 ILE 2 -12.524 2.807 -0.419 21 HD13 ILE 2 HD13 ILE 2 -12.731 1.520 -1.607 22 H LEU 3 HN LEU 3 -10.370 0.167 -4.467 23 HA LEU 3 HA LEU 3 -10.165 -0.949 -1.806 24 HB2 LEU 3 HB2 LEU 3 -9.759 -3.088 -3.037 25 HB3 LEU 3 HB1 LEU 3 -11.281 -2.307 -3.404 26 HG LEU 3 HG LEU 3 -10.089 -1.363 -5.484 27 HD11 LEU 3 HD11 LEU 3 -8.238 -2.656 -6.339 28 HD12 LEU 3 HD12 LEU 3 -8.231 -3.661 -4.891 29 HD13 LEU 3 HD13 LEU 3 -7.800 -1.955 -4.780 30 HD21 LEU 3 HD21 LEU 3 -10.661 -4.307 -5.217 31 HD22 LEU 3 HD22 LEU 3 -10.543 -3.425 -6.740 32 HD23 LEU 3 HD23 LEU 3 -11.827 -3.037 -5.593 33 H TYR 4 HN TYR 4 -8.152 0.877 -3.456 34 HA TYR 4 HA TYR 4 -5.955 -0.063 -4.437 35 HB2 TYR 4 HB2 TYR 4 -6.009 2.025 -2.266 36 HB3 TYR 4 HB1 TYR 4 -4.609 1.710 -3.288 37 HD1 TYR 4 HD1 TYR 4 -5.212 1.642 -5.893 38 HD2 TYR 4 HD2 TYR 4 -7.412 3.750 -2.922 39 HE1 TYR 4 HE1 TYR 4 -6.133 3.111 -7.626 40 HE2 TYR 4 HE2 TYR 4 -8.334 5.233 -4.652 41 HH TYR 4 HH TYR 4 -7.634 6.013 -6.959 42 H ALA 5 HN ALA 5 -5.261 -2.061 -3.973 43 HA ALA 5 HA ALA 5 -4.350 -2.594 -1.240 44 HB1 ALA 5 HB1 ALA 5 -4.674 -4.945 -1.710 45 HB2 ALA 5 HB2 ALA 5 -5.126 -4.575 -3.375 46 HB3 ALA 5 HB3 ALA 5 -6.155 -4.046 -2.042 47 H CYS 6 HN CYS 6 -2.315 -2.755 -0.872 48 HA CYS 6 HA CYS 6 -0.290 -2.871 -2.879 49 HB2 CYS 6 HB2 CYS 6 -0.028 -1.797 -0.656 50 HB3 CYS 6 HB1 CYS 6 -0.131 -3.388 0.096 51 H ASP 7 HN ASP 7 0.018 -4.678 -4.040 52 HA ASP 7 HA ASP 7 -1.122 -7.163 -3.231 53 HB2 ASP 7 HB2 ASP 7 -0.993 -6.406 -5.604 54 HB3 ASP 7 HB1 ASP 7 0.754 -6.606 -5.539 55 H SER 8 HN SER 8 0.101 -9.212 -3.275 56 HA SER 8 HA SER 8 1.752 -10.629 -2.689 57 HB2 SER 8 HB2 SER 8 3.569 -8.226 -2.449 58 HB3 SER 8 HB1 SER 8 4.062 -9.925 -2.516 59 HG SER 8 HG SER 8 2.429 -9.145 -4.592 60 H CYS 9 HN CYS 9 1.755 -7.657 -0.703 61 HA CYS 9 HA CYS 9 2.070 -9.317 1.680 62 HB2 CYS 9 HB2 CYS 9 1.606 -6.576 2.336 63 HB3 CYS 9 HB1 CYS 9 3.102 -7.501 2.510 64 H GLY 10 HN GLY 10 -0.324 -7.454 -0.025 65 HA2 GLY 10 HA2 GLY 10 -2.630 -7.822 0.044 66 HA3 GLY 10 HA1 GLY 10 -2.413 -8.756 1.516 67 H ASP 11 HN ASP 11 -1.400 -5.438 0.755 68 HA ASP 11 HA ASP 11 -2.736 -4.589 3.236 69 HB2 ASP 11 HB2 ASP 11 -0.832 -2.866 1.688 70 HB3 ASP 11 HB1 ASP 11 -1.169 -2.869 3.414 71 H LYS 12 HN LYS 12 -4.805 -4.055 2.674 72 HA LYS 12 HA LYS 12 -5.183 -2.554 0.189 73 HB2 LYS 12 HB2 LYS 12 -7.639 -3.130 0.517 74 HB3 LYS 12 HB1 LYS 12 -6.563 -4.449 0.093 75 HG2 LYS 12 HG2 LYS 12 -7.218 -3.939 2.964 76 HG3 LYS 12 HG1 LYS 12 -8.381 -4.763 1.927 77 HD2 LYS 12 HD2 LYS 12 -5.544 -5.629 2.480 78 HD3 LYS 12 HD1 LYS 12 -7.009 -6.392 3.086 79 HE2 LYS 12 HE2 LYS 12 -6.161 -6.197 0.194 80 HE3 LYS 12 HE1 LYS 12 -6.068 -7.635 1.208 81 HZ1 LYS 12 HZ1 LYS 12 -8.523 -6.245 0.283 82 HZ2 LYS 12 HZ2 LYS 12 -8.528 -7.476 1.447 83 HZ3 LYS 12 HZ3 LYS 12 -7.998 -7.805 -0.128 84 H PHE 13 HN PHE 13 -5.222 -0.478 0.390 85 HA PHE 13 HA PHE 13 -6.202 0.733 2.877 86 HB2 PHE 13 HB2 PHE 13 -4.479 1.835 0.649 87 HB3 PHE 13 HB1 PHE 13 -5.052 2.787 2.026 88 HD1 PHE 13 HD1 PHE 13 -4.142 2.456 4.231 89 HD2 PHE 13 HD2 PHE 13 -2.767 0.148 0.934 90 HE1 PHE 13 HE1 PHE 13 -2.192 1.744 5.551 91 HE2 PHE 13 HE2 PHE 13 -0.814 -0.573 2.249 92 HZ PHE 13 HZ PHE 13 -0.525 0.225 4.560 93 H LEU 14 HN LEU 14 -7.526 2.586 2.793 94 HA LEU 14 HA LEU 14 -9.433 2.599 0.579 95 HB2 LEU 14 HB2 LEU 14 -9.408 3.897 3.305 96 HB3 LEU 14 HB1 LEU 14 -10.615 4.282 2.099 97 HG LEU 14 HG LEU 14 -11.347 1.908 2.120 98 HD11 LEU 14 HD11 LEU 14 -10.634 0.469 3.974 99 HD12 LEU 14 HD12 LEU 14 -9.429 1.672 4.438 100 HD13 LEU 14 HD13 LEU 14 -9.298 0.843 2.886 101 HD21 LEU 14 HD21 LEU 14 -12.478 3.601 3.451 102 HD22 LEU 14 HD22 LEU 14 -11.355 3.317 4.782 103 HD23 LEU 14 HD23 LEU 14 -12.471 2.045 4.285 104 H ASP 15 HN ASP 15 -6.584 3.971 1.253 105 HA ASP 15 HA ASP 15 -7.185 6.450 -0.215 106 HB2 ASP 15 HB2 ASP 15 -6.784 6.986 2.154 107 HB3 ASP 15 HB1 ASP 15 -5.262 6.103 2.104 108 H ALA 16 HN ALA 16 -5.522 7.124 -1.672 109 HA ALA 16 HA ALA 16 -4.119 4.756 -2.695 110 HB1 ALA 16 HB1 ALA 16 -5.620 5.925 -4.234 111 HB2 ALA 16 HB2 ALA 16 -3.946 6.009 -4.790 112 HB3 ALA 16 HB3 ALA 16 -4.693 7.410 -4.017 113 H ASN 17 HN ASN 17 -3.674 8.047 -1.720 114 HA ASN 17 HA ASN 17 -0.988 8.435 -2.258 115 HB2 ASN 17 HB2 ASN 17 -2.459 10.216 -1.569 116 HB3 ASN 17 HB1 ASN 17 -2.756 9.430 -0.024 117 HD21 ASN 17 HD21 ASN 17 -1.262 9.686 1.625 118 HD22 ASN 17 HD22 ASN 17 0.108 10.741 1.506 119 H SER 18 HN SER 18 -2.555 7.044 0.604 120 HA SER 18 HA SER 18 -0.114 6.507 1.990 121 HB2 SER 18 HB2 SER 18 -2.800 5.172 2.409 122 HB3 SER 18 HB1 SER 18 -1.495 5.347 3.583 123 HG SER 18 HG SER 18 -3.013 7.459 2.421 124 H LEU 19 HN LEU 19 -2.102 4.733 -0.276 125 HA LEU 19 HA LEU 19 -0.947 2.180 0.145 126 HB2 LEU 19 HB2 LEU 19 -3.113 2.507 -0.939 127 HB3 LEU 19 HB1 LEU 19 -2.343 3.359 -2.257 128 HG LEU 19 HG LEU 19 -3.093 0.863 -2.505 129 HD11 LEU 19 HD11 LEU 19 -0.456 1.850 -3.547 130 HD12 LEU 19 HD12 LEU 19 -2.039 2.146 -4.262 131 HD13 LEU 19 HD13 LEU 19 -1.391 0.508 -4.204 132 HD21 LEU 19 HD21 LEU 19 -1.282 -0.728 -2.108 133 HD22 LEU 19 HD22 LEU 19 -1.841 -0.001 -0.602 134 HD23 LEU 19 HD23 LEU 19 -0.333 0.543 -1.338 135 H ALA 20 HN ALA 20 -0.502 4.492 -2.515 136 HA ALA 20 HA ALA 20 1.583 3.188 -3.806 137 HB1 ALA 20 HB1 ALA 20 2.038 5.287 -4.918 138 HB2 ALA 20 HB2 ALA 20 1.142 6.169 -3.681 139 HB3 ALA 20 HB3 ALA 20 0.296 5.057 -4.759 140 H GLN 21 HN GLN 21 1.777 5.498 -1.107 141 HA GLN 21 HA GLN 21 4.644 5.599 -1.190 142 HB2 GLN 21 HB2 GLN 21 4.535 6.941 0.745 143 HB3 GLN 21 HB1 GLN 21 3.088 7.355 -0.165 144 HG2 GLN 21 HG2 GLN 21 1.766 5.887 1.263 145 HG3 GLN 21 HG1 GLN 21 3.218 5.463 2.172 146 HE21 GLN 21 HE21 GLN 21 2.526 8.660 0.938 147 HE22 GLN 21 HE22 GLN 21 2.278 9.421 2.486 148 H HIS 22 HN HIS 22 2.284 3.505 0.182 149 HA HIS 22 HA HIS 22 3.956 2.285 2.146 150 HB2 HIS 22 HB2 HIS 22 1.635 2.045 2.524 151 HB3 HIS 22 HB1 HIS 22 1.331 1.523 0.864 152 HD1 HIS 22 HD1 HIS 22 2.391 0.227 4.219 153 HD2 HIS 22 HD2 HIS 22 1.805 -1.151 0.338 154 HE1 HIS 22 HE1 HIS 22 2.533 -2.292 4.331 155 H VAL 23 HN VAL 23 3.078 1.540 -1.201 156 HA VAL 23 HA VAL 23 4.583 -0.830 -1.422 157 HB VAL 23 HB VAL 23 4.710 0.611 -3.899 158 HG11 VAL 23 HG11 VAL 23 3.379 -1.251 -4.699 159 HG12 VAL 23 HG12 VAL 23 3.000 -1.709 -3.040 160 HG13 VAL 23 HG13 VAL 23 4.661 -1.828 -3.630 161 HG21 VAL 23 HG21 VAL 23 2.285 0.844 -4.299 162 HG22 VAL 23 HG22 VAL 23 2.902 1.987 -3.106 163 HG23 VAL 23 HG23 VAL 23 2.008 0.556 -2.580 164 H ARG 24 HN ARG 24 5.460 2.438 -1.160 165 HA ARG 24 HA ARG 24 8.153 2.107 -2.143 166 HB2 ARG 24 HB2 ARG 24 6.858 4.374 -0.638 167 HB3 ARG 24 HB1 ARG 24 8.479 4.411 -1.333 168 HG2 ARG 24 HG2 ARG 24 7.470 4.020 -3.573 169 HG3 ARG 24 HG1 ARG 24 5.878 4.173 -2.829 170 HD2 ARG 24 HD2 ARG 24 6.503 6.271 -3.837 171 HD3 ARG 24 HD1 ARG 24 6.481 6.445 -2.083 172 HE ARG 24 HE ARG 24 8.809 6.638 -2.079 173 HH11 ARG 24 HH11 ARG 24 7.578 6.047 -5.313 174 HH12 ARG 24 HH12 ARG 24 9.028 6.604 -6.096 175 HH21 ARG 24 HH21 ARG 24 10.693 7.398 -3.110 176 HH22 ARG 24 HH22 ARG 24 10.790 7.385 -4.848 177 H ILE 25 HN ILE 25 6.527 2.439 1.038 178 HA ILE 25 HA ILE 25 8.835 2.540 2.575 179 HB ILE 25 HB ILE 25 7.601 1.884 4.500 180 HG12 ILE 25 HG12 ILE 25 5.360 0.909 2.716 181 HG13 ILE 25 HG11 ILE 25 6.578 -0.152 3.415 182 HG21 ILE 25 HG21 ILE 25 5.782 3.372 2.616 183 HG22 ILE 25 HG22 ILE 25 7.032 4.071 3.645 184 HG23 ILE 25 HG23 ILE 25 5.614 3.315 4.370 185 HD11 ILE 25 HD11 ILE 25 4.623 1.548 4.939 186 HD12 ILE 25 HD12 ILE 25 5.854 0.507 5.654 187 HD13 ILE 25 HD13 ILE 25 4.539 -0.200 4.712 188 H HIS 26 HN HIS 26 7.613 -0.070 0.773 189 HA HIS 26 HA HIS 26 8.733 -2.204 2.279 190 HB2 HIS 26 HB2 HIS 26 7.736 -1.988 -0.550 191 HB3 HIS 26 HB1 HIS 26 8.461 -3.475 0.065 192 HD1 HIS 26 HD1 HIS 26 7.278 -4.029 2.657 193 HD2 HIS 26 HD2 HIS 26 5.049 -2.100 -0.309 194 HE1 HIS 26 HE1 HIS 26 4.830 -4.364 3.253 195 H THR 27 HN THR 27 10.332 0.232 0.854 196 HA THR 27 HA THR 27 12.599 -1.262 -0.122 197 HB THR 27 HB THR 27 12.043 1.053 -0.920 198 HG1 THR 27 HG1 THR 27 14.403 -0.014 -0.439 199 HG21 THR 27 HG21 THR 27 12.752 2.958 0.475 200 HG22 THR 27 HG22 THR 27 13.038 1.852 1.818 201 HG23 THR 27 HG23 THR 27 11.405 2.072 1.191 202 H ALA 28 HN ALA 28 11.304 -0.598 2.873 203 HA ALA 28 HA ALA 28 13.824 -1.345 4.173 204 HB1 ALA 28 HB1 ALA 28 11.949 0.762 5.240 205 HB2 ALA 28 HB2 ALA 28 13.504 1.079 4.469 206 HB3 ALA 28 HB3 ALA 28 13.440 0.199 5.996 207 H GLN 29 HN GLN 29 10.330 -1.337 4.139 208 HA GLN 29 HA GLN 29 10.262 -3.160 6.425 209 HB2 GLN 29 HB2 GLN 29 7.969 -1.828 4.968 210 HB3 GLN 29 HB1 GLN 29 7.851 -2.761 6.456 211 HG2 GLN 29 HG2 GLN 29 9.283 -0.139 6.087 212 HG3 GLN 29 HG1 GLN 29 7.765 -0.399 6.945 213 HE21 GLN 29 HE21 GLN 29 10.359 0.689 7.841 214 HE22 GLN 29 HE22 GLN 29 10.814 -0.277 9.202 Start of MODEL 8 1 H1 HIS 1 HT1 HIS 1 -14.682 -3.302 -0.752 2 H2 HIS 1 HT2 HIS 1 -15.119 -1.718 -1.171 3 H3 HIS 1 HT3 HIS 1 -16.263 -2.749 -0.470 4 HA HIS 1 HA HIS 1 -15.565 -1.245 1.189 5 HB2 HIS 1 HB2 HIS 1 -14.335 -3.983 1.496 6 HB3 HIS 1 HB1 HIS 1 -14.393 -2.813 2.808 7 HD1 HIS 1 HD1 HIS 1 -16.593 -2.541 4.048 8 HD2 HIS 1 HD2 HIS 1 -16.876 -5.017 0.715 9 HE1 HIS 1 HE1 HIS 1 -18.854 -3.625 4.189 10 HE2 HIS 1 HE2 HIS 1 -19.078 -4.947 2.063 11 H ILE 2 HN ILE 2 -12.992 -2.346 -0.832 12 HA ILE 2 HA ILE 2 -11.274 -0.271 0.335 13 HB ILE 2 HB ILE 2 -9.257 -1.661 0.003 14 HG12 ILE 2 HG12 ILE 2 -10.419 -3.265 -1.634 15 HG13 ILE 2 HG11 ILE 2 -9.293 -3.969 -0.478 16 HG21 ILE 2 HG21 ILE 2 -10.138 -1.454 2.214 17 HG22 ILE 2 HG22 ILE 2 -9.588 -3.116 1.989 18 HG23 ILE 2 HG23 ILE 2 -11.312 -2.738 1.922 19 HD11 ILE 2 HD11 ILE 2 -11.190 -4.659 0.915 20 HD12 ILE 2 HD12 ILE 2 -11.263 -5.349 -0.706 21 HD13 ILE 2 HD13 ILE 2 -12.299 -3.986 -0.278 22 H LEU 3 HN LEU 3 -9.921 0.773 -1.112 23 HA LEU 3 HA LEU 3 -10.885 0.648 -3.857 24 HB2 LEU 3 HB2 LEU 3 -10.448 2.757 -2.244 25 HB3 LEU 3 HB1 LEU 3 -8.880 2.673 -3.020 26 HG LEU 3 HG LEU 3 -11.534 2.996 -4.435 27 HD11 LEU 3 HD11 LEU 3 -10.805 5.243 -4.905 28 HD12 LEU 3 HD12 LEU 3 -9.278 4.958 -4.075 29 HD13 LEU 3 HD13 LEU 3 -10.787 4.971 -3.164 30 HD21 LEU 3 HD21 LEU 3 -9.946 1.753 -5.812 31 HD22 LEU 3 HD22 LEU 3 -8.728 2.998 -5.548 32 HD23 LEU 3 HD23 LEU 3 -10.194 3.378 -6.449 33 H TYR 4 HN TYR 4 -7.695 0.972 -2.267 34 HA TYR 4 HA TYR 4 -6.523 -0.375 -4.610 35 HB2 TYR 4 HB2 TYR 4 -5.337 1.678 -2.741 36 HB3 TYR 4 HB1 TYR 4 -4.395 0.770 -3.922 37 HD1 TYR 4 HD1 TYR 4 -5.238 0.884 -6.369 38 HD2 TYR 4 HD2 TYR 4 -6.275 3.711 -3.376 39 HE1 TYR 4 HE1 TYR 4 -5.796 2.508 -8.114 40 HE2 TYR 4 HE2 TYR 4 -6.834 5.355 -5.116 41 HH TYR 4 HH TYR 4 -7.177 4.526 -8.393 42 H ALA 5 HN ALA 5 -4.660 -1.752 -4.191 43 HA ALA 5 HA ALA 5 -4.462 -2.758 -1.458 44 HB1 ALA 5 HB1 ALA 5 -4.854 -5.057 -2.086 45 HB2 ALA 5 HB2 ALA 5 -5.116 -4.583 -3.765 46 HB3 ALA 5 HB3 ALA 5 -6.252 -4.072 -2.518 47 H CYS 6 HN CYS 6 -2.425 -2.869 -0.968 48 HA CYS 6 HA CYS 6 -0.302 -3.087 -2.876 49 HB2 CYS 6 HB2 CYS 6 -0.117 -1.914 -0.680 50 HB3 CYS 6 HB1 CYS 6 -0.223 -3.485 0.118 51 H ASP 7 HN ASP 7 -0.134 -4.963 -3.967 52 HA ASP 7 HA ASP 7 -1.146 -7.421 -2.951 53 HB2 ASP 7 HB2 ASP 7 -1.136 -6.791 -5.372 54 HB3 ASP 7 HB1 ASP 7 0.612 -6.994 -5.379 55 H SER 8 HN SER 8 0.223 -9.449 -3.089 56 HA SER 8 HA SER 8 1.985 -10.739 -2.481 57 HB2 SER 8 HB2 SER 8 3.460 -9.105 -3.655 58 HB3 SER 8 HB1 SER 8 3.596 -8.194 -2.149 59 HG SER 8 HG SER 8 5.225 -9.980 -2.830 60 H CYS 9 HN CYS 9 1.813 -7.752 -0.525 61 HA CYS 9 HA CYS 9 2.097 -9.368 1.892 62 HB2 CYS 9 HB2 CYS 9 1.626 -6.624 2.497 63 HB3 CYS 9 HB1 CYS 9 3.138 -7.530 2.659 64 H GLY 10 HN GLY 10 -0.272 -7.549 0.095 65 HA2 GLY 10 HA2 GLY 10 -2.566 -8.008 0.094 66 HA3 GLY 10 HA1 GLY 10 -2.370 -8.880 1.607 67 H ASP 11 HN ASP 11 -1.463 -5.556 0.743 68 HA ASP 11 HA ASP 11 -2.786 -4.702 3.220 69 HB2 ASP 11 HB2 ASP 11 -0.947 -3.011 1.537 70 HB3 ASP 11 HB1 ASP 11 -1.317 -2.857 3.250 71 H LYS 12 HN LYS 12 -4.894 -4.244 2.764 72 HA LYS 12 HA LYS 12 -5.599 -2.881 0.286 73 HB2 LYS 12 HB2 LYS 12 -7.417 -3.682 2.566 74 HB3 LYS 12 HB1 LYS 12 -7.908 -3.198 0.953 75 HG2 LYS 12 HG2 LYS 12 -8.147 -5.485 0.877 76 HG3 LYS 12 HG1 LYS 12 -6.536 -5.264 0.191 77 HD2 LYS 12 HD2 LYS 12 -5.489 -5.890 2.228 78 HD3 LYS 12 HD1 LYS 12 -7.017 -5.831 3.109 79 HE2 LYS 12 HE2 LYS 12 -6.450 -8.128 2.709 80 HE3 LYS 12 HE1 LYS 12 -7.839 -7.703 1.710 81 HZ1 LYS 12 HZ1 LYS 12 -6.447 -7.552 -0.203 82 HZ2 LYS 12 HZ2 LYS 12 -6.134 -9.035 0.555 83 HZ3 LYS 12 HZ3 LYS 12 -5.044 -7.755 0.723 84 H PHE 13 HN PHE 13 -5.435 -0.728 0.203 85 HA PHE 13 HA PHE 13 -5.811 0.807 2.679 86 HB2 PHE 13 HB2 PHE 13 -4.280 1.366 0.159 87 HB3 PHE 13 HB1 PHE 13 -4.744 2.677 1.251 88 HD1 PHE 13 HD1 PHE 13 -3.612 3.037 3.281 89 HD2 PHE 13 HD2 PHE 13 -2.803 -0.448 0.984 90 HE1 PHE 13 HE1 PHE 13 -1.669 2.559 4.709 91 HE2 PHE 13 HE2 PHE 13 -0.851 -0.932 2.403 92 HZ PHE 13 HZ PHE 13 -0.283 0.572 4.270 93 H LEU 14 HN LEU 14 -7.133 2.584 2.777 94 HA LEU 14 HA LEU 14 -9.287 2.679 0.801 95 HB2 LEU 14 HB2 LEU 14 -8.932 3.977 3.503 96 HB3 LEU 14 HB1 LEU 14 -10.282 4.335 2.450 97 HG LEU 14 HG LEU 14 -11.091 2.793 4.030 98 HD11 LEU 14 HD11 LEU 14 -11.808 2.311 1.775 99 HD12 LEU 14 HD12 LEU 14 -11.644 0.818 2.701 100 HD13 LEU 14 HD13 LEU 14 -10.405 1.268 1.530 101 HD21 LEU 14 HD21 LEU 14 -8.684 1.070 3.462 102 HD22 LEU 14 HD22 LEU 14 -10.025 0.646 4.528 103 HD23 LEU 14 HD23 LEU 14 -8.976 2.006 4.929 104 H ASP 15 HN ASP 15 -6.361 4.085 1.279 105 HA ASP 15 HA ASP 15 -7.114 6.537 -0.167 106 HB2 ASP 15 HB2 ASP 15 -6.536 7.111 2.138 107 HB3 ASP 15 HB1 ASP 15 -5.031 6.209 2.012 108 H ALA 16 HN ALA 16 -5.385 7.360 -1.588 109 HA ALA 16 HA ALA 16 -4.166 5.036 -2.910 110 HB1 ALA 16 HB1 ALA 16 -4.532 7.865 -3.908 111 HB2 ALA 16 HB2 ALA 16 -5.605 6.511 -4.256 112 HB3 ALA 16 HB3 ALA 16 -3.946 6.499 -4.852 113 H ASN 17 HN ASN 17 -3.479 8.215 -1.725 114 HA ASN 17 HA ASN 17 -0.758 8.400 -2.222 115 HB2 ASN 17 HB2 ASN 17 -2.119 10.272 -1.510 116 HB3 ASN 17 HB1 ASN 17 -2.464 9.478 0.022 117 HD21 ASN 17 HD21 ASN 17 -0.115 11.207 -1.859 118 HD22 ASN 17 HD22 ASN 17 0.997 11.526 -0.574 119 H SER 18 HN SER 18 -2.510 7.080 0.560 120 HA SER 18 HA SER 18 -0.192 6.351 2.038 121 HB2 SER 18 HB2 SER 18 -2.972 5.178 2.251 122 HB3 SER 18 HB1 SER 18 -1.713 5.152 3.486 123 HG SER 18 HG SER 18 -2.840 7.537 2.421 124 H LEU 19 HN LEU 19 -2.057 4.765 -0.446 125 HA LEU 19 HA LEU 19 -1.006 2.147 -0.004 126 HB2 LEU 19 HB2 LEU 19 -3.124 2.616 -1.217 127 HB3 LEU 19 HB1 LEU 19 -2.194 3.345 -2.507 128 HG LEU 19 HG LEU 19 -3.074 0.922 -2.756 129 HD11 LEU 19 HD11 LEU 19 -1.204 0.304 -4.167 130 HD12 LEU 19 HD12 LEU 19 -0.220 1.564 -3.428 131 HD13 LEU 19 HD13 LEU 19 -1.634 1.997 -4.387 132 HD21 LEU 19 HD21 LEU 19 -0.590 0.449 -1.127 133 HD22 LEU 19 HD22 LEU 19 -1.461 -0.789 -2.032 134 HD23 LEU 19 HD23 LEU 19 -2.244 0.027 -0.679 135 H ALA 20 HN ALA 20 -0.438 4.519 -2.582 136 HA ALA 20 HA ALA 20 1.770 3.293 -3.742 137 HB1 ALA 20 HB1 ALA 20 2.261 5.433 -4.765 138 HB2 ALA 20 HB2 ALA 20 1.243 6.262 -3.587 139 HB3 ALA 20 HB3 ALA 20 0.521 5.156 -4.754 140 H GLN 21 HN GLN 21 1.706 5.596 -1.008 141 HA GLN 21 HA GLN 21 4.531 5.790 -0.806 142 HB2 GLN 21 HB2 GLN 21 4.212 6.939 1.205 143 HB3 GLN 21 HB1 GLN 21 2.741 7.291 0.308 144 HG2 GLN 21 HG2 GLN 21 1.544 5.587 1.559 145 HG3 GLN 21 HG1 GLN 21 3.025 5.172 2.427 146 HE21 GLN 21 HE21 GLN 21 2.090 5.632 4.411 147 HE22 GLN 21 HE22 GLN 21 1.763 7.259 4.932 148 H HIS 22 HN HIS 22 2.203 3.473 0.224 149 HA HIS 22 HA HIS 22 3.849 2.191 2.175 150 HB2 HIS 22 HB2 HIS 22 1.502 1.973 2.467 151 HB3 HIS 22 HB1 HIS 22 1.269 1.427 0.806 152 HD1 HIS 22 HD1 HIS 22 2.340 0.171 4.197 153 HD2 HIS 22 HD2 HIS 22 1.732 -1.230 0.328 154 HE1 HIS 22 HE1 HIS 22 2.447 -2.347 4.329 155 H VAL 23 HN VAL 23 3.062 1.600 -1.235 156 HA VAL 23 HA VAL 23 4.685 -0.722 -1.424 157 HB VAL 23 HB VAL 23 4.750 0.482 -3.962 158 HG11 VAL 23 HG11 VAL 23 4.450 -1.904 -3.434 159 HG12 VAL 23 HG12 VAL 23 3.229 -1.313 -4.561 160 HG13 VAL 23 HG13 VAL 23 2.816 -1.552 -2.863 161 HG21 VAL 23 HG21 VAL 23 2.045 0.793 -2.691 162 HG22 VAL 23 HG22 VAL 23 2.419 0.999 -4.404 163 HG23 VAL 23 HG23 VAL 23 3.104 2.104 -3.217 164 H ARG 24 HN ARG 24 5.336 2.626 -1.241 165 HA ARG 24 HA ARG 24 8.053 2.440 -2.158 166 HB2 ARG 24 HB2 ARG 24 6.661 4.577 -0.550 167 HB3 ARG 24 HB1 ARG 24 8.301 4.701 -1.175 168 HG2 ARG 24 HG2 ARG 24 7.273 4.297 -3.482 169 HG3 ARG 24 HG1 ARG 24 5.728 4.654 -2.709 170 HD2 ARG 24 HD2 ARG 24 8.116 6.487 -2.639 171 HD3 ARG 24 HD1 ARG 24 6.830 6.601 -3.835 172 HE ARG 24 HE ARG 24 5.317 7.233 -2.091 173 HH11 ARG 24 HH11 ARG 24 8.681 7.069 -1.133 174 HH12 ARG 24 HH12 ARG 24 8.486 8.146 0.221 175 HH21 ARG 24 HH21 ARG 24 5.067 8.692 -0.332 176 HH22 ARG 24 HH22 ARG 24 6.440 9.059 0.670 177 H ILE 25 HN ILE 25 6.387 2.422 1.010 178 HA ILE 25 HA ILE 25 8.747 2.514 2.515 179 HB ILE 25 HB ILE 25 7.556 1.790 4.445 180 HG12 ILE 25 HG12 ILE 25 5.237 0.971 2.689 181 HG13 ILE 25 HG11 ILE 25 6.448 -0.157 3.285 182 HG21 ILE 25 HG21 ILE 25 7.033 4.037 3.676 183 HG22 ILE 25 HG22 ILE 25 5.644 3.296 4.473 184 HG23 ILE 25 HG23 ILE 25 5.695 3.404 2.714 185 HD11 ILE 25 HD11 ILE 25 4.462 -0.235 4.656 186 HD12 ILE 25 HD12 ILE 25 4.585 1.499 4.967 187 HD13 ILE 25 HD13 ILE 25 5.820 0.403 5.586 188 H HIS 26 HN HIS 26 7.520 0.027 0.589 189 HA HIS 26 HA HIS 26 8.834 -2.128 1.980 190 HB2 HIS 26 HB2 HIS 26 7.525 -1.944 -0.739 191 HB3 HIS 26 HB1 HIS 26 8.322 -3.403 -0.166 192 HD1 HIS 26 HD1 HIS 26 7.297 -4.039 2.466 193 HD2 HIS 26 HD2 HIS 26 4.874 -2.063 -0.304 194 HE1 HIS 26 HE1 HIS 26 4.897 -4.401 3.210 195 H THR 27 HN THR 27 9.488 -0.039 -0.771 196 HA THR 27 HA THR 27 11.930 -1.384 -1.477 197 HB THR 27 HB THR 27 11.071 1.370 -2.372 198 HG1 THR 27 HG1 THR 27 9.488 0.457 -3.430 199 HG21 THR 27 HG21 THR 27 13.353 0.694 -2.959 200 HG22 THR 27 HG22 THR 27 12.329 0.812 -4.389 201 HG23 THR 27 HG23 THR 27 12.726 -0.770 -3.717 202 H ALA 28 HN ALA 28 11.111 1.772 -0.032 203 HA ALA 28 HA ALA 28 13.892 1.952 0.935 204 HB1 ALA 28 HB1 ALA 28 13.544 3.494 -0.932 205 HB2 ALA 28 HB2 ALA 28 13.821 4.369 0.573 206 HB3 ALA 28 HB3 ALA 28 12.187 4.230 -0.079 207 H GLN 29 HN GLN 29 14.162 3.309 2.845 208 HA GLN 29 HA GLN 29 11.858 2.967 4.628 209 HB2 GLN 29 HB2 GLN 29 13.545 3.184 6.473 210 HB3 GLN 29 HB1 GLN 29 13.754 1.771 5.452 211 HG2 GLN 29 HG2 GLN 29 15.559 2.910 4.252 212 HG3 GLN 29 HG1 GLN 29 15.346 4.321 5.290 213 HE21 GLN 29 HE21 GLN 29 17.679 2.590 4.910 214 HE22 GLN 29 HE22 GLN 29 18.068 1.975 6.480 Start of MODEL 9 1 H1 HIS 1 HT1 HIS 1 -15.356 -3.996 0.161 2 H2 HIS 1 HT2 HIS 1 -15.295 -2.731 1.288 3 H3 HIS 1 HT3 HIS 1 -13.908 -3.653 0.979 4 HA HIS 1 HA HIS 1 -14.018 -2.866 -1.371 5 HB2 HIS 1 HB2 HIS 1 -16.055 -1.042 -0.094 6 HB3 HIS 1 HB1 HIS 1 -15.213 -0.621 -1.577 7 HD1 HIS 1 HD1 HIS 1 -16.024 -1.655 -3.728 8 HD2 HIS 1 HD2 HIS 1 -17.927 -3.182 -0.355 9 HE1 HIS 1 HE1 HIS 1 -17.945 -3.034 -4.595 10 HE2 HIS 1 HE2 HIS 1 -19.158 -3.847 -2.536 11 H ILE 2 HN ILE 2 -12.122 -1.942 -1.600 12 HA ILE 2 HA ILE 2 -11.408 0.267 0.194 13 HB ILE 2 HB ILE 2 -9.028 -0.418 0.118 14 HG12 ILE 2 HG12 ILE 2 -9.369 -1.918 -1.944 15 HG13 ILE 2 HG11 ILE 2 -8.280 -2.500 -0.681 16 HG21 ILE 2 HG21 ILE 2 -9.198 -2.192 1.791 17 HG22 ILE 2 HG22 ILE 2 -10.890 -2.438 1.353 18 HG23 ILE 2 HG23 ILE 2 -10.375 -0.907 2.066 19 HD11 ILE 2 HD11 ILE 2 -11.139 -3.368 -1.085 20 HD12 ILE 2 HD12 ILE 2 -10.039 -3.967 0.155 21 HD13 ILE 2 HD13 ILE 2 -9.702 -4.279 -1.547 22 H LEU 3 HN LEU 3 -9.456 1.514 -0.794 23 HA LEU 3 HA LEU 3 -10.347 2.272 -3.441 24 HB2 LEU 3 HB2 LEU 3 -9.513 3.773 -1.427 25 HB3 LEU 3 HB1 LEU 3 -7.936 3.457 -2.123 26 HG LEU 3 HG LEU 3 -10.239 4.737 -3.605 27 HD11 LEU 3 HD11 LEU 3 -9.472 6.179 -1.827 28 HD12 LEU 3 HD12 LEU 3 -8.948 6.808 -3.391 29 HD13 LEU 3 HD13 LEU 3 -7.798 5.971 -2.345 30 HD21 LEU 3 HD21 LEU 3 -8.573 5.297 -5.281 31 HD22 LEU 3 HD22 LEU 3 -8.661 3.550 -5.057 32 HD23 LEU 3 HD23 LEU 3 -7.330 4.464 -4.350 33 H TYR 4 HN TYR 4 -7.220 1.380 -2.001 34 HA TYR 4 HA TYR 4 -6.560 -0.046 -4.462 35 HB2 TYR 4 HB2 TYR 4 -5.141 2.305 -3.387 36 HB3 TYR 4 HB1 TYR 4 -4.110 0.942 -3.818 37 HD1 TYR 4 HD1 TYR 4 -4.678 -0.121 -6.205 38 HD2 TYR 4 HD2 TYR 4 -5.612 3.853 -5.011 39 HE1 TYR 4 HE1 TYR 4 -4.785 0.559 -8.569 40 HE2 TYR 4 HE2 TYR 4 -5.724 4.544 -7.366 41 HH TYR 4 HH TYR 4 -4.856 3.820 -9.543 42 H ALA 5 HN ALA 5 -4.806 -1.598 -4.167 43 HA ALA 5 HA ALA 5 -4.439 -2.378 -1.374 44 HB1 ALA 5 HB1 ALA 5 -4.924 -4.697 -1.865 45 HB2 ALA 5 HB2 ALA 5 -5.189 -4.312 -3.566 46 HB3 ALA 5 HB3 ALA 5 -6.301 -3.699 -2.340 47 H CYS 6 HN CYS 6 -2.489 -3.051 -0.856 48 HA CYS 6 HA CYS 6 -0.395 -2.963 -2.849 49 HB2 CYS 6 HB2 CYS 6 -0.169 -1.946 -0.580 50 HB3 CYS 6 HB1 CYS 6 -0.232 -3.570 0.105 51 H ASP 7 HN ASP 7 -0.192 -4.706 -4.067 52 HA ASP 7 HA ASP 7 -1.246 -7.241 -3.343 53 HB2 ASP 7 HB2 ASP 7 -1.213 -6.344 -5.656 54 HB3 ASP 7 HB1 ASP 7 0.540 -6.494 -5.670 55 H SER 8 HN SER 8 0.028 -9.254 -3.591 56 HA SER 8 HA SER 8 1.664 -10.697 -3.025 57 HB2 SER 8 HB2 SER 8 3.468 -8.281 -2.751 58 HB3 SER 8 HB1 SER 8 3.988 -9.971 -2.774 59 HG SER 8 HG SER 8 2.680 -9.906 -4.902 60 H CYS 9 HN CYS 9 1.686 -7.789 -0.918 61 HA CYS 9 HA CYS 9 2.071 -9.522 1.394 62 HB2 CYS 9 HB2 CYS 9 1.479 -6.808 2.147 63 HB3 CYS 9 HB1 CYS 9 2.992 -7.703 2.323 64 H GLY 10 HN GLY 10 -0.410 -7.413 0.003 65 HA2 GLY 10 HA2 GLY 10 -2.707 -8.078 0.013 66 HA3 GLY 10 HA1 GLY 10 -2.407 -8.976 1.493 67 H ASP 11 HN ASP 11 -1.450 -5.650 0.813 68 HA ASP 11 HA ASP 11 -2.709 -4.847 3.313 69 HB2 ASP 11 HB2 ASP 11 -1.135 -3.086 1.436 70 HB3 ASP 11 HB1 ASP 11 -1.394 -2.869 3.162 71 H LYS 12 HN LYS 12 -4.590 -3.707 3.442 72 HA LYS 12 HA LYS 12 -5.838 -2.951 0.876 73 HB2 LYS 12 HB2 LYS 12 -7.253 -3.553 3.475 74 HB3 LYS 12 HB1 LYS 12 -7.976 -3.377 1.884 75 HG2 LYS 12 HG2 LYS 12 -6.124 -5.591 2.744 76 HG3 LYS 12 HG1 LYS 12 -7.873 -5.712 2.569 77 HD2 LYS 12 HD2 LYS 12 -7.644 -5.187 0.173 78 HD3 LYS 12 HD1 LYS 12 -5.890 -5.132 0.372 79 HE2 LYS 12 HE2 LYS 12 -5.860 -7.460 1.047 80 HE3 LYS 12 HE1 LYS 12 -7.620 -7.531 0.964 81 HZ1 LYS 12 HZ1 LYS 12 -5.747 -7.141 -1.312 82 HZ2 LYS 12 HZ2 LYS 12 -7.434 -7.020 -1.434 83 HZ3 LYS 12 HZ3 LYS 12 -6.718 -8.498 -1.006 84 H PHE 13 HN PHE 13 -5.513 -0.806 0.587 85 HA PHE 13 HA PHE 13 -5.825 0.976 2.897 86 HB2 PHE 13 HB2 PHE 13 -4.466 1.365 0.234 87 HB3 PHE 13 HB1 PHE 13 -4.746 2.685 1.376 88 HD1 PHE 13 HD1 PHE 13 -3.516 2.824 3.440 89 HD2 PHE 13 HD2 PHE 13 -2.876 -0.381 0.720 90 HE1 PHE 13 HE1 PHE 13 -1.432 2.252 4.612 91 HE2 PHE 13 HE2 PHE 13 -0.795 -0.968 1.891 92 HZ PHE 13 HZ PHE 13 -0.106 0.323 3.890 93 H LEU 14 HN LEU 14 -7.277 2.580 2.982 94 HA LEU 14 HA LEU 14 -9.326 2.707 0.908 95 HB2 LEU 14 HB2 LEU 14 -9.141 4.020 3.620 96 HB3 LEU 14 HB1 LEU 14 -10.510 4.160 2.533 97 HG LEU 14 HG LEU 14 -9.551 1.556 3.721 98 HD11 LEU 14 HD11 LEU 14 -10.370 3.041 5.467 99 HD12 LEU 14 HD12 LEU 14 -11.500 1.717 5.184 100 HD13 LEU 14 HD13 LEU 14 -11.845 3.325 4.547 101 HD21 LEU 14 HD21 LEU 14 -10.739 1.323 1.601 102 HD22 LEU 14 HD22 LEU 14 -12.077 2.277 2.242 103 HD23 LEU 14 HD23 LEU 14 -11.700 0.705 2.946 104 H ASP 15 HN ASP 15 -6.531 3.765 0.702 105 HA ASP 15 HA ASP 15 -7.188 6.376 -0.379 106 HB2 ASP 15 HB2 ASP 15 -6.524 6.716 2.047 107 HB3 ASP 15 HB1 ASP 15 -4.937 6.080 1.628 108 H ALA 16 HN ALA 16 -5.452 7.144 -1.831 109 HA ALA 16 HA ALA 16 -4.216 4.791 -3.078 110 HB1 ALA 16 HB1 ALA 16 -5.685 6.184 -4.477 111 HB2 ALA 16 HB2 ALA 16 -4.029 6.158 -5.077 112 HB3 ALA 16 HB3 ALA 16 -4.625 7.565 -4.196 113 H ASN 17 HN ASN 17 -3.573 8.061 -2.061 114 HA ASN 17 HA ASN 17 -0.845 8.245 -2.522 115 HB2 ASN 17 HB2 ASN 17 -2.240 10.132 -1.927 116 HB3 ASN 17 HB1 ASN 17 -2.595 9.419 -0.358 117 HD21 ASN 17 HD21 ASN 17 -0.312 11.171 -2.270 118 HD22 ASN 17 HD22 ASN 17 0.791 11.545 -0.988 119 H SER 18 HN SER 18 -2.593 7.054 0.336 120 HA SER 18 HA SER 18 -0.263 6.440 1.850 121 HB2 SER 18 HB2 SER 18 -3.056 5.287 2.089 122 HB3 SER 18 HB1 SER 18 -1.793 5.197 3.315 123 HG SER 18 HG SER 18 -3.056 6.902 3.872 124 H LEU 19 HN LEU 19 -1.888 4.824 -0.714 125 HA LEU 19 HA LEU 19 -0.895 2.196 -0.087 126 HB2 LEU 19 HB2 LEU 19 -2.989 2.545 -1.331 127 HB3 LEU 19 HB1 LEU 19 -2.095 3.321 -2.615 128 HG LEU 19 HG LEU 19 -2.875 0.864 -2.869 129 HD11 LEU 19 HD11 LEU 19 -1.522 2.035 -4.507 130 HD12 LEU 19 HD12 LEU 19 -1.017 0.356 -4.328 131 HD13 LEU 19 HD13 LEU 19 -0.069 1.645 -3.586 132 HD21 LEU 19 HD21 LEU 19 -0.305 0.462 -1.357 133 HD22 LEU 19 HD22 LEU 19 -1.245 -0.793 -2.165 134 HD23 LEU 19 HD23 LEU 19 -1.921 0.054 -0.774 135 H ALA 20 HN ALA 20 -0.278 4.504 -2.715 136 HA ALA 20 HA ALA 20 1.990 3.303 -3.783 137 HB1 ALA 20 HB1 ALA 20 2.510 5.451 -4.775 138 HB2 ALA 20 HB2 ALA 20 1.447 6.272 -3.632 139 HB3 ALA 20 HB3 ALA 20 0.770 5.172 -4.833 140 H GLN 21 HN GLN 21 1.781 5.602 -1.058 141 HA GLN 21 HA GLN 21 4.606 5.783 -0.731 142 HB2 GLN 21 HB2 GLN 21 4.196 7.052 1.166 143 HB3 GLN 21 HB1 GLN 21 2.750 7.334 0.205 144 HG2 GLN 21 HG2 GLN 21 1.510 5.743 1.513 145 HG3 GLN 21 HG1 GLN 21 2.969 5.302 2.413 146 HE21 GLN 21 HE21 GLN 21 2.051 5.858 4.373 147 HE22 GLN 21 HE22 GLN 21 1.779 7.516 4.843 148 H HIS 22 HN HIS 22 2.248 3.461 0.176 149 HA HIS 22 HA HIS 22 3.801 2.223 2.240 150 HB2 HIS 22 HB2 HIS 22 1.443 1.914 2.372 151 HB3 HIS 22 HB1 HIS 22 1.349 1.373 0.694 152 HD1 HIS 22 HD1 HIS 22 2.373 0.160 4.131 153 HD2 HIS 22 HD2 HIS 22 1.845 -1.267 0.260 154 HE1 HIS 22 HE1 HIS 22 2.565 -2.360 4.270 155 H VAL 23 HN VAL 23 3.222 1.648 -1.215 156 HA VAL 23 HA VAL 23 4.988 -0.577 -1.337 157 HB VAL 23 HB VAL 23 5.109 0.607 -3.867 158 HG11 VAL 23 HG11 VAL 23 3.168 -1.458 -2.843 159 HG12 VAL 23 HG12 VAL 23 4.839 -1.780 -3.319 160 HG13 VAL 23 HG13 VAL 23 3.667 -1.234 -4.518 161 HG21 VAL 23 HG21 VAL 23 2.337 0.863 -2.731 162 HG22 VAL 23 HG22 VAL 23 2.792 1.067 -4.426 163 HG23 VAL 23 HG23 VAL 23 3.391 2.196 -3.214 164 H ARG 24 HN ARG 24 5.434 2.811 -1.090 165 HA ARG 24 HA ARG 24 8.173 2.921 -1.873 166 HB2 ARG 24 HB2 ARG 24 6.699 4.626 0.148 167 HB3 ARG 24 HB1 ARG 24 8.283 4.981 -0.524 168 HG2 ARG 24 HG2 ARG 24 5.769 4.782 -2.159 169 HG3 ARG 24 HG1 ARG 24 6.418 6.290 -1.518 170 HD2 ARG 24 HD2 ARG 24 7.139 6.146 -3.764 171 HD3 ARG 24 HD1 ARG 24 8.544 5.773 -2.770 172 HE ARG 24 HE ARG 24 7.058 3.467 -3.641 173 HH11 ARG 24 HH11 ARG 24 9.599 5.738 -4.442 174 HH12 ARG 24 HH12 ARG 24 10.417 4.633 -5.518 175 HH21 ARG 24 HH21 ARG 24 8.104 2.028 -5.070 176 HH22 ARG 24 HH22 ARG 24 9.560 2.522 -5.870 177 H ILE 25 HN ILE 25 6.537 2.513 1.305 178 HA ILE 25 HA ILE 25 8.884 2.334 2.794 179 HB ILE 25 HB ILE 25 7.696 1.444 4.607 180 HG12 ILE 25 HG12 ILE 25 5.448 0.580 2.775 181 HG13 ILE 25 HG11 ILE 25 6.735 -0.494 3.308 182 HG21 ILE 25 HG21 ILE 25 5.662 2.788 4.708 183 HG22 ILE 25 HG22 ILE 25 5.738 3.037 2.965 184 HG23 ILE 25 HG23 ILE 25 7.005 3.685 4.008 185 HD11 ILE 25 HD11 ILE 25 6.058 -0.128 5.638 186 HD12 ILE 25 HD12 ILE 25 4.764 -0.813 4.652 187 HD13 ILE 25 HD13 ILE 25 4.738 0.901 5.074 188 H HIS 26 HN HIS 26 7.454 -0.032 0.718 189 HA HIS 26 HA HIS 26 8.873 -2.286 1.770 190 HB2 HIS 26 HB2 HIS 26 7.406 -1.839 -0.831 191 HB3 HIS 26 HB1 HIS 26 8.234 -3.346 -0.461 192 HD1 HIS 26 HD1 HIS 26 7.356 -4.296 2.116 193 HD2 HIS 26 HD2 HIS 26 4.805 -1.994 -0.256 194 HE1 HIS 26 HE1 HIS 26 4.983 -4.795 2.897 195 H THR 27 HN THR 27 9.425 -0.026 -0.910 196 HA THR 27 HA THR 27 11.725 -1.469 -1.848 197 HB THR 27 HB THR 27 10.270 -0.124 -3.364 198 HG1 THR 27 HG1 THR 27 12.340 -0.609 -4.087 199 HG21 THR 27 HG21 THR 27 9.891 1.815 -1.927 200 HG22 THR 27 HG22 THR 27 10.578 2.301 -3.476 201 HG23 THR 27 HG23 THR 27 11.600 2.241 -2.041 202 H ALA 28 HN ALA 28 11.146 0.917 0.537 203 HA ALA 28 HA ALA 28 13.828 1.967 0.612 204 HB1 ALA 28 HB1 ALA 28 11.896 3.314 1.311 205 HB2 ALA 28 HB2 ALA 28 13.082 3.148 2.602 206 HB3 ALA 28 HB3 ALA 28 11.601 2.191 2.637 207 H GLN 29 HN GLN 29 14.986 1.879 2.812 208 HA GLN 29 HA GLN 29 14.843 -0.860 3.884 209 HB2 GLN 29 HB2 GLN 29 16.880 -0.510 2.526 210 HB3 GLN 29 HB1 GLN 29 17.317 0.852 3.548 211 HG2 GLN 29 HG2 GLN 29 17.447 -0.676 5.476 212 HG3 GLN 29 HG1 GLN 29 17.101 -2.026 4.397 213 HE21 GLN 29 HE21 GLN 29 19.043 -3.037 4.815 214 HE22 GLN 29 HE22 GLN 29 20.559 -2.427 4.254 Start of MODEL 10 1 H1 HIS 1 HT1 HIS 1 -15.252 -1.399 -0.513 2 H2 HIS 1 HT2 HIS 1 -14.629 0.132 -0.144 3 H3 HIS 1 HT3 HIS 1 -16.116 -0.355 0.505 4 HA HIS 1 HA HIS 1 -14.310 -0.428 2.117 5 HB2 HIS 1 HB2 HIS 1 -14.788 -2.675 2.983 6 HB3 HIS 1 HB1 HIS 1 -16.249 -1.874 2.428 7 HD1 HIS 1 HD1 HIS 1 -14.368 -4.963 2.129 8 HD2 HIS 1 HD2 HIS 1 -17.163 -2.898 -0.167 9 HE1 HIS 1 HE1 HIS 1 -15.243 -6.628 0.454 10 HE2 HIS 1 HE2 HIS 1 -16.856 -5.333 -0.989 11 H ILE 2 HN ILE 2 -13.679 -2.141 -0.845 12 HA ILE 2 HA ILE 2 -10.862 -2.328 -0.027 13 HB ILE 2 HB ILE 2 -12.352 -4.462 -1.577 14 HG12 ILE 2 HG12 ILE 2 -11.003 -4.589 1.133 15 HG13 ILE 2 HG11 ILE 2 -12.748 -4.520 0.868 16 HG21 ILE 2 HG21 ILE 2 -10.110 -4.152 -2.453 17 HG22 ILE 2 HG22 ILE 2 -10.223 -5.678 -1.576 18 HG23 ILE 2 HG23 ILE 2 -9.437 -4.287 -0.828 19 HD11 ILE 2 HD11 ILE 2 -12.042 -6.778 1.353 20 HD12 ILE 2 HD12 ILE 2 -10.902 -6.737 0.009 21 HD13 ILE 2 HD13 ILE 2 -12.637 -6.670 -0.302 22 H LEU 3 HN LEU 3 -10.512 -0.399 -1.157 23 HA LEU 3 HA LEU 3 -11.253 -0.288 -3.967 24 HB2 LEU 3 HB2 LEU 3 -11.203 1.629 -2.067 25 HB3 LEU 3 HB1 LEU 3 -9.611 1.862 -2.757 26 HG LEU 3 HG LEU 3 -11.222 3.377 -3.770 27 HD11 LEU 3 HD11 LEU 3 -10.386 1.215 -5.696 28 HD12 LEU 3 HD12 LEU 3 -9.385 2.564 -5.164 29 HD13 LEU 3 HD13 LEU 3 -10.836 2.866 -6.118 30 HD21 LEU 3 HD21 LEU 3 -13.236 2.060 -3.436 31 HD22 LEU 3 HD22 LEU 3 -12.678 0.880 -4.622 32 HD23 LEU 3 HD23 LEU 3 -13.070 2.522 -5.130 33 H TYR 4 HN TYR 4 -8.266 0.187 -2.075 34 HA TYR 4 HA TYR 4 -6.771 -0.808 -4.405 35 HB2 TYR 4 HB2 TYR 4 -6.075 1.359 -2.432 36 HB3 TYR 4 HB1 TYR 4 -4.855 0.567 -3.427 37 HD1 TYR 4 HD1 TYR 4 -5.484 0.445 -5.993 38 HD2 TYR 4 HD2 TYR 4 -7.023 3.308 -3.255 39 HE1 TYR 4 HE1 TYR 4 -6.007 1.935 -7.868 40 HE2 TYR 4 HE2 TYR 4 -7.554 4.819 -5.125 41 HH TYR 4 HH TYR 4 -7.546 3.804 -8.368 42 H ALA 5 HN ALA 5 -4.935 -2.095 -4.002 43 HA ALA 5 HA ALA 5 -4.600 -3.081 -1.283 44 HB1 ALA 5 HB1 ALA 5 -4.774 -5.413 -1.988 45 HB2 ALA 5 HB2 ALA 5 -5.209 -4.892 -3.616 46 HB3 ALA 5 HB3 ALA 5 -6.284 -4.543 -2.260 47 H CYS 6 HN CYS 6 -2.541 -2.993 -0.848 48 HA CYS 6 HA CYS 6 -0.449 -3.099 -2.793 49 HB2 CYS 6 HB2 CYS 6 -0.233 -1.937 -0.619 50 HB3 CYS 6 HB1 CYS 6 -0.333 -3.494 0.204 51 H ASP 7 HN ASP 7 -0.032 -4.930 -3.874 52 HA ASP 7 HA ASP 7 -1.099 -7.422 -2.973 53 HB2 ASP 7 HB2 ASP 7 -1.006 -6.658 -5.372 54 HB3 ASP 7 HB1 ASP 7 0.729 -6.954 -5.337 55 H SER 8 HN SER 8 0.269 -9.426 -3.135 56 HA SER 8 HA SER 8 1.981 -10.754 -2.480 57 HB2 SER 8 HB2 SER 8 3.500 -9.027 -3.557 58 HB3 SER 8 HB1 SER 8 3.673 -8.306 -1.952 59 HG SER 8 HG SER 8 4.744 -10.632 -2.984 60 H CYS 9 HN CYS 9 1.787 -7.795 -0.496 61 HA CYS 9 HA CYS 9 1.974 -9.418 1.920 62 HB2 CYS 9 HB2 CYS 9 1.493 -6.686 2.549 63 HB3 CYS 9 HB1 CYS 9 3.010 -7.583 2.676 64 H GLY 10 HN GLY 10 -0.339 -7.477 0.122 65 HA2 GLY 10 HA2 GLY 10 -2.621 -8.014 -0.026 66 HA3 GLY 10 HA1 GLY 10 -2.484 -8.926 1.469 67 H ASP 11 HN ASP 11 -1.452 -5.588 0.907 68 HA ASP 11 HA ASP 11 -2.925 -4.820 3.302 69 HB2 ASP 11 HB2 ASP 11 -1.276 -2.940 1.649 70 HB3 ASP 11 HB1 ASP 11 -1.564 -2.921 3.381 71 H LYS 12 HN LYS 12 -5.003 -4.219 3.036 72 HA LYS 12 HA LYS 12 -5.819 -3.027 0.493 73 HB2 LYS 12 HB2 LYS 12 -7.293 -4.341 2.741 74 HB3 LYS 12 HB1 LYS 12 -8.157 -3.232 1.688 75 HG2 LYS 12 HG2 LYS 12 -8.519 -5.391 0.826 76 HG3 LYS 12 HG1 LYS 12 -7.359 -4.616 -0.254 77 HD2 LYS 12 HD2 LYS 12 -5.542 -5.790 1.039 78 HD3 LYS 12 HD1 LYS 12 -6.819 -6.698 1.857 79 HE2 LYS 12 HE2 LYS 12 -7.622 -7.465 -0.359 80 HE3 LYS 12 HE1 LYS 12 -6.256 -6.641 -1.104 81 HZ1 LYS 12 HZ1 LYS 12 -5.475 -8.767 -0.902 82 HZ2 LYS 12 HZ2 LYS 12 -6.280 -9.066 0.558 83 HZ3 LYS 12 HZ3 LYS 12 -4.895 -8.090 0.539 84 H PHE 13 HN PHE 13 -5.455 -0.927 0.398 85 HA PHE 13 HA PHE 13 -6.050 0.740 2.735 86 HB2 PHE 13 HB2 PHE 13 -4.434 1.296 0.246 87 HB3 PHE 13 HB1 PHE 13 -4.810 2.520 1.463 88 HD1 PHE 13 HD1 PHE 13 -4.133 1.928 3.905 89 HD2 PHE 13 HD2 PHE 13 -2.512 0.067 0.437 90 HE1 PHE 13 HE1 PHE 13 -2.149 1.257 5.192 91 HE2 PHE 13 HE2 PHE 13 -0.530 -0.614 1.722 92 HZ PHE 13 HZ PHE 13 -0.384 -0.058 4.140 93 H LEU 14 HN LEU 14 -7.534 2.338 2.696 94 HA LEU 14 HA LEU 14 -9.199 2.606 0.301 95 HB2 LEU 14 HB2 LEU 14 -9.610 3.675 3.099 96 HB3 LEU 14 HB1 LEU 14 -10.747 3.833 1.774 97 HG LEU 14 HG LEU 14 -9.920 1.259 3.122 98 HD11 LEU 14 HD11 LEU 14 -12.530 2.772 3.089 99 HD12 LEU 14 HD12 LEU 14 -11.433 2.601 4.461 100 HD13 LEU 14 HD13 LEU 14 -12.271 1.189 3.821 101 HD21 LEU 14 HD21 LEU 14 -11.813 1.740 0.827 102 HD22 LEU 14 HD22 LEU 14 -11.612 0.209 1.682 103 HD23 LEU 14 HD23 LEU 14 -10.272 0.886 0.755 104 H ASP 15 HN ASP 15 -6.527 3.636 0.448 105 HA ASP 15 HA ASP 15 -7.009 6.412 -0.244 106 HB2 ASP 15 HB2 ASP 15 -6.485 6.320 2.243 107 HB3 ASP 15 HB1 ASP 15 -4.895 5.705 1.804 108 H ALA 16 HN ALA 16 -5.392 7.198 -1.687 109 HA ALA 16 HA ALA 16 -3.990 4.960 -2.976 110 HB1 ALA 16 HB1 ALA 16 -4.620 7.728 -4.016 111 HB2 ALA 16 HB2 ALA 16 -5.504 6.249 -4.396 112 HB3 ALA 16 HB3 ALA 16 -3.834 6.438 -4.931 113 H ASN 17 HN ASN 17 -3.565 8.213 -1.824 114 HA ASN 17 HA ASN 17 -0.861 8.613 -2.274 115 HB2 ASN 17 HB2 ASN 17 -2.342 10.363 -1.551 116 HB3 ASN 17 HB1 ASN 17 -2.700 9.506 -0.058 117 HD21 ASN 17 HD21 ASN 17 -0.429 11.476 -1.766 118 HD22 ASN 17 HD22 ASN 17 0.598 11.837 -0.418 119 H SER 18 HN SER 18 -2.483 7.217 0.561 120 HA SER 18 HA SER 18 -0.067 6.593 1.942 121 HB2 SER 18 HB2 SER 18 -2.314 6.896 3.026 122 HB3 SER 18 HB1 SER 18 -2.803 5.347 2.339 123 HG SER 18 HG SER 18 -0.540 5.684 4.017 124 H LEU 19 HN LEU 19 -2.047 4.877 -0.390 125 HA LEU 19 HA LEU 19 -0.900 2.322 -0.044 126 HB2 LEU 19 HB2 LEU 19 -2.912 2.548 -1.345 127 HB3 LEU 19 HB1 LEU 19 -2.119 3.632 -2.473 128 HG LEU 19 HG LEU 19 -0.581 1.685 -3.038 129 HD11 LEU 19 HD11 LEU 19 -2.742 0.097 -1.683 130 HD12 LEU 19 HD12 LEU 19 -1.093 0.310 -1.091 131 HD13 LEU 19 HD13 LEU 19 -1.380 -0.544 -2.607 132 HD21 LEU 19 HD21 LEU 19 -2.327 0.621 -4.502 133 HD22 LEU 19 HD22 LEU 19 -2.168 2.373 -4.636 134 HD23 LEU 19 HD23 LEU 19 -3.499 1.679 -3.716 135 H ALA 20 HN ALA 20 -0.134 4.956 -2.307 136 HA ALA 20 HA ALA 20 1.994 3.619 -3.592 137 HB1 ALA 20 HB1 ALA 20 0.799 5.579 -4.522 138 HB2 ALA 20 HB2 ALA 20 2.553 5.768 -4.542 139 HB3 ALA 20 HB3 ALA 20 1.590 6.600 -3.322 140 H GLN 21 HN GLN 21 1.977 5.883 -0.828 141 HA GLN 21 HA GLN 21 4.800 5.934 -0.557 142 HB2 GLN 21 HB2 GLN 21 4.487 7.024 1.493 143 HB3 GLN 21 HB1 GLN 21 3.072 7.491 0.561 144 HG2 GLN 21 HG2 GLN 21 1.702 5.931 1.717 145 HG3 GLN 21 HG1 GLN 21 3.104 5.214 2.518 146 HE21 GLN 21 HE21 GLN 21 2.336 5.600 4.570 147 HE22 GLN 21 HE22 GLN 21 2.221 7.198 5.252 148 H HIS 22 HN HIS 22 2.354 3.685 0.341 149 HA HIS 22 HA HIS 22 3.891 2.238 2.262 150 HB2 HIS 22 HB2 HIS 22 1.506 2.077 2.411 151 HB3 HIS 22 HB1 HIS 22 1.377 1.558 0.726 152 HD1 HIS 22 HD1 HIS 22 2.451 0.283 4.121 153 HD2 HIS 22 HD2 HIS 22 1.694 -1.108 0.271 154 HE1 HIS 22 HE1 HIS 22 2.549 -2.240 4.248 155 H VAL 23 HN VAL 23 3.126 1.757 -1.188 156 HA VAL 23 HA VAL 23 4.763 -0.546 -1.420 157 HB VAL 23 HB VAL 23 4.861 0.644 -3.938 158 HG11 VAL 23 HG11 VAL 23 2.792 -1.250 -2.842 159 HG12 VAL 23 HG12 VAL 23 4.401 -1.715 -3.398 160 HG13 VAL 23 HG13 VAL 23 3.231 -1.050 -4.537 161 HG21 VAL 23 HG21 VAL 23 3.305 2.365 -3.183 162 HG22 VAL 23 HG22 VAL 23 2.164 1.104 -2.703 163 HG23 VAL 23 HG23 VAL 23 2.585 1.317 -4.407 164 H ARG 24 HN ARG 24 5.420 2.831 -1.265 165 HA ARG 24 HA ARG 24 8.129 2.729 -2.145 166 HB2 ARG 24 HB2 ARG 24 6.771 4.649 -0.259 167 HB3 ARG 24 HB1 ARG 24 8.395 4.855 -0.898 168 HG2 ARG 24 HG2 ARG 24 7.499 4.956 -3.170 169 HG3 ARG 24 HG1 ARG 24 5.864 4.791 -2.528 170 HD2 ARG 24 HD2 ARG 24 6.149 6.869 -1.274 171 HD3 ARG 24 HD1 ARG 24 7.790 7.025 -1.901 172 HE ARG 24 HE ARG 24 6.108 6.828 -4.101 173 HH11 ARG 24 HH11 ARG 24 6.607 9.011 -1.405 174 HH12 ARG 24 HH12 ARG 24 6.069 10.412 -2.278 175 HH21 ARG 24 HH21 ARG 24 5.403 8.653 -5.246 176 HH22 ARG 24 HH22 ARG 24 5.369 10.215 -4.474 177 H ILE 25 HN ILE 25 6.547 2.422 1.083 178 HA ILE 25 HA ILE 25 8.975 2.231 2.460 179 HB ILE 25 HB ILE 25 7.882 1.344 4.349 180 HG12 ILE 25 HG12 ILE 25 5.506 0.574 2.634 181 HG13 ILE 25 HG11 ILE 25 6.764 -0.547 3.146 182 HG21 ILE 25 HG21 ILE 25 7.246 3.612 3.866 183 HG22 ILE 25 HG22 ILE 25 5.875 2.753 4.570 184 HG23 ILE 25 HG23 ILE 25 5.930 3.058 2.833 185 HD11 ILE 25 HD11 ILE 25 6.177 -0.161 5.473 186 HD12 ILE 25 HD12 ILE 25 4.784 -0.712 4.542 187 HD13 ILE 25 HD13 ILE 25 4.939 0.992 4.972 188 H HIS 26 HN HIS 26 7.356 -0.032 0.442 189 HA HIS 26 HA HIS 26 8.880 -2.330 1.274 190 HB2 HIS 26 HB2 HIS 26 7.116 -1.830 -1.129 191 HB3 HIS 26 HB1 HIS 26 7.948 -3.354 -0.839 192 HD1 HIS 26 HD1 HIS 26 7.350 -4.296 1.788 193 HD2 HIS 26 HD2 HIS 26 4.600 -1.891 -0.234 194 HE1 HIS 26 HE1 HIS 26 5.091 -4.721 2.865 195 H THR 27 HN THR 27 9.628 0.407 -0.439 196 HA THR 27 HA THR 27 11.520 -0.862 -2.255 197 HB THR 27 HB THR 27 11.203 2.107 -1.790 198 HG1 THR 27 HG1 THR 27 9.298 0.456 -2.615 199 HG21 THR 27 HG21 THR 27 11.919 2.254 -4.131 200 HG22 THR 27 HG22 THR 27 12.020 0.494 -4.214 201 HG23 THR 27 HG23 THR 27 13.111 1.391 -3.158 202 H ALA 28 HN ALA 28 11.555 -0.695 0.819 203 HA ALA 28 HA ALA 28 13.107 -0.764 2.454 204 HB1 ALA 28 HB1 ALA 28 15.446 -1.033 1.909 205 HB2 ALA 28 HB2 ALA 28 15.154 -0.482 0.259 206 HB3 ALA 28 HB3 ALA 28 14.458 -2.004 0.818 207 H GLN 29 HN GLN 29 12.003 1.411 2.770 208 HA GLN 29 HA GLN 29 13.756 3.691 2.473 209 HB2 GLN 29 HB2 GLN 29 11.150 3.374 3.970 210 HB3 GLN 29 HB1 GLN 29 12.020 4.890 3.788 211 HG2 GLN 29 HG2 GLN 29 11.762 4.652 1.322 212 HG3 GLN 29 HG1 GLN 29 10.729 3.254 1.624 213 HE21 GLN 29 HE21 GLN 29 9.618 4.466 4.057 214 HE22 GLN 29 HE22 GLN 29 8.495 5.669 3.515 Start of MODEL 11 1 H1 HIS 1 HT1 HIS 1 -14.356 -0.145 1.817 2 H2 HIS 1 HT2 HIS 1 -15.900 0.200 1.214 3 H3 HIS 1 HT3 HIS 1 -14.772 1.446 1.406 4 HA HIS 1 HA HIS 1 -14.602 -0.814 -0.497 5 HB2 HIS 1 HB2 HIS 1 -16.200 0.916 -1.173 6 HB3 HIS 1 HB1 HIS 1 -14.979 2.159 -0.926 7 HD1 HIS 1 HD1 HIS 1 -13.991 2.935 -3.047 8 HD2 HIS 1 HD2 HIS 1 -15.146 -1.058 -3.260 9 HE1 HIS 1 HE1 HIS 1 -13.432 2.191 -5.384 10 HE2 HIS 1 HE2 HIS 1 -14.329 -0.163 -5.549 11 H ILE 2 HN ILE 2 -12.643 -1.332 -1.149 12 HA ILE 2 HA ILE 2 -10.354 0.207 -0.230 13 HB ILE 2 HB ILE 2 -10.605 -2.456 -1.636 14 HG12 ILE 2 HG12 ILE 2 -9.407 -3.228 0.474 15 HG13 ILE 2 HG11 ILE 2 -9.712 -1.618 1.128 16 HG21 ILE 2 HG21 ILE 2 -8.157 -2.686 -1.406 17 HG22 ILE 2 HG22 ILE 2 -8.073 -0.993 -0.917 18 HG23 ILE 2 HG23 ILE 2 -8.630 -1.417 -2.535 19 HD11 ILE 2 HD11 ILE 2 -11.354 -3.196 1.930 20 HD12 ILE 2 HD12 ILE 2 -11.793 -3.622 0.278 21 HD13 ILE 2 HD13 ILE 2 -12.120 -2.000 0.887 22 H LEU 3 HN LEU 3 -9.226 1.581 -1.452 23 HA LEU 3 HA LEU 3 -10.118 2.017 -4.195 24 HB2 LEU 3 HB2 LEU 3 -9.796 3.835 -2.377 25 HB3 LEU 3 HB1 LEU 3 -8.087 3.675 -2.720 26 HG LEU 3 HG LEU 3 -9.242 5.582 -3.871 27 HD11 LEU 3 HD11 LEU 3 -7.113 4.750 -4.687 28 HD12 LEU 3 HD12 LEU 3 -8.147 5.245 -6.027 29 HD13 LEU 3 HD13 LEU 3 -7.944 3.534 -5.656 30 HD21 LEU 3 HD21 LEU 3 -11.347 4.510 -4.386 31 HD22 LEU 3 HD22 LEU 3 -10.531 3.352 -5.437 32 HD23 LEU 3 HD23 LEU 3 -10.572 5.061 -5.871 33 H TYR 4 HN TYR 4 -7.114 1.453 -2.392 34 HA TYR 4 HA TYR 4 -5.956 0.294 -4.818 35 HB2 TYR 4 HB2 TYR 4 -5.191 2.808 -3.729 36 HB3 TYR 4 HB1 TYR 4 -3.888 1.669 -3.408 37 HD1 TYR 4 HD1 TYR 4 -3.327 0.106 -5.522 38 HD2 TYR 4 HD2 TYR 4 -5.085 3.978 -5.719 39 HE1 TYR 4 HE1 TYR 4 -2.544 0.341 -7.840 40 HE2 TYR 4 HE2 TYR 4 -4.298 4.224 -8.034 41 HH TYR 4 HH TYR 4 -2.535 3.298 -9.492 42 H ALA 5 HN ALA 5 -4.865 -1.539 -4.436 43 HA ALA 5 HA ALA 5 -4.500 -2.290 -1.614 44 HB1 ALA 5 HB1 ALA 5 -5.104 -4.110 -3.935 45 HB2 ALA 5 HB2 ALA 5 -6.284 -3.531 -2.759 46 HB3 ALA 5 HB3 ALA 5 -4.960 -4.577 -2.242 47 H CYS 6 HN CYS 6 -2.572 -2.909 -0.941 48 HA CYS 6 HA CYS 6 -0.347 -3.093 -2.802 49 HB2 CYS 6 HB2 CYS 6 -0.251 -1.939 -0.529 50 HB3 CYS 6 HB1 CYS 6 -0.298 -3.552 0.182 51 H ASP 7 HN ASP 7 -0.489 -4.992 -3.921 52 HA ASP 7 HA ASP 7 -1.427 -7.406 -2.715 53 HB2 ASP 7 HB2 ASP 7 -0.911 -8.481 -4.843 54 HB3 ASP 7 HB1 ASP 7 -1.776 -6.972 -5.109 55 H SER 8 HN SER 8 -0.072 -9.449 -3.039 56 HA SER 8 HA SER 8 1.735 -10.728 -2.562 57 HB2 SER 8 HB2 SER 8 3.362 -8.174 -2.472 58 HB3 SER 8 HB1 SER 8 4.000 -9.818 -2.513 59 HG SER 8 HG SER 8 2.344 -8.682 -4.535 60 H CYS 9 HN CYS 9 1.563 -7.740 -0.601 61 HA CYS 9 HA CYS 9 2.031 -9.389 1.781 62 HB2 CYS 9 HB2 CYS 9 1.620 -6.665 2.484 63 HB3 CYS 9 HB1 CYS 9 3.132 -7.589 2.539 64 H GLY 10 HN GLY 10 -0.437 -7.652 0.081 65 HA2 GLY 10 HA2 GLY 10 -2.725 -8.075 0.255 66 HA3 GLY 10 HA1 GLY 10 -2.430 -8.911 1.769 67 H ASP 11 HN ASP 11 -1.350 -5.636 1.029 68 HA ASP 11 HA ASP 11 -2.765 -4.728 3.416 69 HB2 ASP 11 HB2 ASP 11 -0.974 -3.011 1.719 70 HB3 ASP 11 HB1 ASP 11 -1.291 -2.902 3.445 71 H LYS 12 HN LYS 12 -4.799 -4.026 3.120 72 HA LYS 12 HA LYS 12 -5.531 -2.990 0.471 73 HB2 LYS 12 HB2 LYS 12 -7.372 -3.803 2.722 74 HB3 LYS 12 HB1 LYS 12 -7.807 -3.507 1.045 75 HG2 LYS 12 HG2 LYS 12 -6.102 -5.763 2.064 76 HG3 LYS 12 HG1 LYS 12 -7.771 -5.871 1.500 77 HD2 LYS 12 HD2 LYS 12 -7.070 -5.149 -0.725 78 HD3 LYS 12 HD1 LYS 12 -5.402 -5.020 -0.163 79 HE2 LYS 12 HE2 LYS 12 -5.614 -7.092 -1.307 80 HE3 LYS 12 HE1 LYS 12 -5.502 -7.449 0.415 81 HZ1 LYS 12 HZ1 LYS 12 -7.990 -7.564 0.405 82 HZ2 LYS 12 HZ2 LYS 12 -7.214 -8.792 -0.469 83 HZ3 LYS 12 HZ3 LYS 12 -7.928 -7.488 -1.287 84 H PHE 13 HN PHE 13 -5.299 -0.845 0.338 85 HA PHE 13 HA PHE 13 -5.972 0.807 2.666 86 HB2 PHE 13 HB2 PHE 13 -4.319 1.351 0.205 87 HB3 PHE 13 HB1 PHE 13 -4.798 2.624 1.328 88 HD1 PHE 13 HD1 PHE 13 -3.767 2.843 3.468 89 HD2 PHE 13 HD2 PHE 13 -2.766 -0.403 0.903 90 HE1 PHE 13 HE1 PHE 13 -1.825 2.330 4.884 91 HE2 PHE 13 HE2 PHE 13 -0.823 -0.924 2.318 92 HZ PHE 13 HZ PHE 13 -0.352 0.441 4.312 93 H LEU 14 HN LEU 14 -7.382 2.501 2.564 94 HA LEU 14 HA LEU 14 -9.267 2.478 0.330 95 HB2 LEU 14 HB2 LEU 14 -9.350 3.821 3.036 96 HB3 LEU 14 HB1 LEU 14 -10.569 4.064 1.804 97 HG LEU 14 HG LEU 14 -10.960 1.545 1.901 98 HD11 LEU 14 HD11 LEU 14 -10.369 0.487 4.059 99 HD12 LEU 14 HD12 LEU 14 -9.331 1.869 4.412 100 HD13 LEU 14 HD13 LEU 14 -8.976 0.827 3.034 101 HD21 LEU 14 HD21 LEU 14 -12.401 1.747 3.874 102 HD22 LEU 14 HD22 LEU 14 -12.518 3.153 2.815 103 HD23 LEU 14 HD23 LEU 14 -11.582 3.248 4.306 104 H ASP 15 HN ASP 15 -6.573 4.120 1.464 105 HA ASP 15 HA ASP 15 -7.115 6.482 -0.210 106 HB2 ASP 15 HB2 ASP 15 -4.916 6.059 1.840 107 HB3 ASP 15 HB1 ASP 15 -5.229 7.544 0.951 108 H ALA 16 HN ALA 16 -5.553 7.082 -1.776 109 HA ALA 16 HA ALA 16 -4.072 4.773 -2.812 110 HB1 ALA 16 HB1 ALA 16 -5.548 5.941 -4.381 111 HB2 ALA 16 HB2 ALA 16 -3.859 6.091 -4.873 112 HB3 ALA 16 HB3 ALA 16 -4.675 7.446 -4.089 113 H ASN 17 HN ASN 17 -3.780 8.004 -1.650 114 HA ASN 17 HA ASN 17 -1.121 8.608 -2.083 115 HB2 ASN 17 HB2 ASN 17 -3.007 9.996 -1.057 116 HB3 ASN 17 HB1 ASN 17 -2.610 9.207 0.464 117 HD21 ASN 17 HD21 ASN 17 -1.881 10.948 1.545 118 HD22 ASN 17 HD22 ASN 17 -0.443 11.820 1.124 119 H SER 18 HN SER 18 -2.591 6.937 0.668 120 HA SER 18 HA SER 18 -0.113 6.484 2.012 121 HB2 SER 18 HB2 SER 18 -2.735 5.049 2.494 122 HB3 SER 18 HB1 SER 18 -1.421 5.309 3.641 123 HG SER 18 HG SER 18 -3.251 6.761 3.868 124 H LEU 19 HN LEU 19 -1.992 4.762 -0.335 125 HA LEU 19 HA LEU 19 -0.837 2.200 0.075 126 HB2 LEU 19 HB2 LEU 19 -2.979 2.537 -1.090 127 HB3 LEU 19 HB1 LEU 19 -2.150 3.381 -2.376 128 HG LEU 19 HG LEU 19 -2.866 0.948 -2.750 129 HD11 LEU 19 HD11 LEU 19 -0.044 1.780 -3.346 130 HD12 LEU 19 HD12 LEU 19 -1.473 2.137 -4.317 131 HD13 LEU 19 HD13 LEU 19 -0.922 0.472 -4.139 132 HD21 LEU 19 HD21 LEU 19 -2.008 0.034 -0.677 133 HD22 LEU 19 HD22 LEU 19 -0.369 0.492 -1.138 134 HD23 LEU 19 HD23 LEU 19 -1.237 -0.736 -2.061 135 H ALA 20 HN ALA 20 -0.353 4.609 -2.492 136 HA ALA 20 HA ALA 20 1.807 3.387 -3.746 137 HB1 ALA 20 HB1 ALA 20 2.279 5.545 -4.751 138 HB2 ALA 20 HB2 ALA 20 1.303 6.359 -3.528 139 HB3 ALA 20 HB3 ALA 20 0.540 5.274 -4.689 140 H GLN 21 HN GLN 21 1.855 5.630 -0.978 141 HA GLN 21 HA GLN 21 4.717 5.736 -0.888 142 HB2 GLN 21 HB2 GLN 21 4.501 6.963 1.098 143 HB3 GLN 21 HB1 GLN 21 3.066 7.394 0.176 144 HG2 GLN 21 HG2 GLN 21 1.709 5.924 1.485 145 HG3 GLN 21 HG1 GLN 21 3.134 5.285 2.311 146 HE21 GLN 21 HE21 GLN 21 2.347 5.850 4.328 147 HE22 GLN 21 HE22 GLN 21 2.290 7.508 4.877 148 H HIS 22 HN HIS 22 2.302 3.564 0.242 149 HA HIS 22 HA HIS 22 3.900 2.229 2.194 150 HB2 HIS 22 HB2 HIS 22 1.533 2.042 2.433 151 HB3 HIS 22 HB1 HIS 22 1.337 1.492 0.766 152 HD1 HIS 22 HD1 HIS 22 2.421 0.276 4.168 153 HD2 HIS 22 HD2 HIS 22 1.726 -1.181 0.328 154 HE1 HIS 22 HE1 HIS 22 2.527 -2.244 4.330 155 H VAL 23 HN VAL 23 3.132 1.672 -1.227 156 HA VAL 23 HA VAL 23 4.758 -0.643 -1.437 157 HB VAL 23 HB VAL 23 4.850 0.631 -3.944 158 HG11 VAL 23 HG11 VAL 23 2.990 -1.498 -2.908 159 HG12 VAL 23 HG12 VAL 23 4.617 -1.764 -3.540 160 HG13 VAL 23 HG13 VAL 23 3.341 -1.171 -4.605 161 HG21 VAL 23 HG21 VAL 23 2.130 0.851 -2.690 162 HG22 VAL 23 HG22 VAL 23 2.496 1.078 -4.400 163 HG23 VAL 23 HG23 VAL 23 3.152 2.194 -3.203 164 H ARG 24 HN ARG 24 5.423 2.692 -1.178 165 HA ARG 24 HA ARG 24 8.118 2.587 -2.146 166 HB2 ARG 24 HB2 ARG 24 6.788 4.576 -0.303 167 HB3 ARG 24 HB1 ARG 24 8.383 4.772 -1.018 168 HG2 ARG 24 HG2 ARG 24 5.773 4.636 -2.516 169 HG3 ARG 24 HG1 ARG 24 6.752 6.078 -2.235 170 HD2 ARG 24 HD2 ARG 24 7.577 3.645 -3.813 171 HD3 ARG 24 HD1 ARG 24 7.110 5.208 -4.480 172 HE ARG 24 HE ARG 24 9.113 6.048 -3.108 173 HH11 ARG 24 HH11 ARG 24 8.919 2.876 -4.598 174 HH12 ARG 24 HH12 ARG 24 10.632 2.769 -4.883 175 HH21 ARG 24 HH21 ARG 24 11.364 5.891 -3.451 176 HH22 ARG 24 HH22 ARG 24 12.030 4.486 -4.225 177 H ILE 25 HN ILE 25 6.548 2.424 1.072 178 HA ILE 25 HA ILE 25 8.936 2.360 2.512 179 HB ILE 25 HB ILE 25 7.795 1.515 4.406 180 HG12 ILE 25 HG12 ILE 25 5.467 0.731 2.638 181 HG13 ILE 25 HG11 ILE 25 6.686 -0.392 3.228 182 HG21 ILE 25 HG21 ILE 25 7.211 3.782 3.828 183 HG22 ILE 25 HG22 ILE 25 5.814 2.964 4.527 184 HG23 ILE 25 HG23 ILE 25 5.910 3.212 2.784 185 HD11 ILE 25 HD11 ILE 25 4.809 1.225 4.932 186 HD12 ILE 25 HD12 ILE 25 6.034 0.105 5.527 187 HD13 ILE 25 HD13 ILE 25 4.677 -0.497 4.574 188 H HIS 26 HN HIS 26 7.456 -0.081 0.599 189 HA HIS 26 HA HIS 26 8.892 -2.309 1.690 190 HB2 HIS 26 HB2 HIS 26 7.391 -1.924 -0.905 191 HB3 HIS 26 HB1 HIS 26 8.178 -3.438 -0.466 192 HD1 HIS 26 HD1 HIS 26 7.333 -4.211 2.158 193 HD2 HIS 26 HD2 HIS 26 4.778 -1.982 -0.273 194 HE1 HIS 26 HE1 HIS 26 4.990 -4.568 3.060 195 H THR 27 HN THR 27 9.784 0.278 -0.289 196 HA THR 27 HA THR 27 11.783 -1.206 -1.793 197 HB THR 27 HB THR 27 11.254 1.774 -1.777 198 HG1 THR 27 HG1 THR 27 9.884 -0.342 -2.892 199 HG21 THR 27 HG21 THR 27 12.624 -0.002 -3.801 200 HG22 THR 27 HG22 THR 27 13.429 1.133 -2.721 201 HG23 THR 27 HG23 THR 27 12.339 1.730 -3.970 202 H ALA 28 HN ALA 28 11.581 0.860 1.012 203 HA ALA 28 HA ALA 28 14.486 1.195 1.053 204 HB1 ALA 28 HB1 ALA 28 13.127 3.203 1.377 205 HB2 ALA 28 HB2 ALA 28 14.114 2.850 2.795 206 HB3 ALA 28 HB3 ALA 28 12.393 2.474 2.803 207 H GLN 29 HN GLN 29 15.218 1.339 3.519 208 HA GLN 29 HA GLN 29 15.919 0.177 5.319 209 HB2 GLN 29 HB2 GLN 29 13.534 0.429 5.987 210 HB3 GLN 29 HB1 GLN 29 13.199 -1.139 5.263 211 HG2 GLN 29 HG2 GLN 29 14.756 -2.191 6.829 212 HG3 GLN 29 HG1 GLN 29 15.087 -0.618 7.554 213 HE21 GLN 29 HE21 GLN 29 14.375 -1.267 9.564 214 HE22 GLN 29 HE22 GLN 29 12.693 -1.502 9.923 Start of MODEL 12 1 H1 HIS 1 HT1 HIS 1 -15.582 -0.599 3.928 2 H2 HIS 1 HT2 HIS 1 -14.635 0.754 3.552 3 H3 HIS 1 HT3 HIS 1 -13.925 -0.596 4.290 4 HA HIS 1 HA HIS 1 -14.307 -1.937 2.376 5 HB2 HIS 1 HB2 HIS 1 -15.267 -1.056 0.346 6 HB3 HIS 1 HB1 HIS 1 -16.400 -0.799 1.662 7 HD1 HIS 1 HD1 HIS 1 -17.002 1.613 2.248 8 HD2 HIS 1 HD2 HIS 1 -14.120 1.294 -0.728 9 HE1 HIS 1 HE1 HIS 1 -16.808 3.911 1.241 10 HE2 HIS 1 HE2 HIS 1 -15.230 3.623 -0.703 11 H ILE 2 HN ILE 2 -12.836 -1.905 0.503 12 HA ILE 2 HA ILE 2 -10.686 0.055 0.983 13 HB ILE 2 HB ILE 2 -9.038 -1.657 0.431 14 HG12 ILE 2 HG12 ILE 2 -10.636 -3.057 -0.988 15 HG13 ILE 2 HG11 ILE 2 -9.533 -3.948 0.062 16 HG21 ILE 2 HG21 ILE 2 -10.918 -2.456 2.643 17 HG22 ILE 2 HG22 ILE 2 -9.607 -1.280 2.747 18 HG23 ILE 2 HG23 ILE 2 -9.243 -2.986 2.483 19 HD11 ILE 2 HD11 ILE 2 -11.747 -4.933 0.070 20 HD12 ILE 2 HD12 ILE 2 -12.448 -3.404 0.599 21 HD13 ILE 2 HD13 ILE 2 -11.354 -4.287 1.662 22 H LEU 3 HN LEU 3 -9.749 1.018 -0.707 23 HA LEU 3 HA LEU 3 -11.072 0.708 -3.284 24 HB2 LEU 3 HB2 LEU 3 -10.617 2.930 -1.967 25 HB3 LEU 3 HB1 LEU 3 -9.016 2.803 -2.665 26 HG LEU 3 HG LEU 3 -10.600 4.298 -3.907 27 HD11 LEU 3 HD11 LEU 3 -10.030 3.443 -6.138 28 HD12 LEU 3 HD12 LEU 3 -9.516 1.923 -5.408 29 HD13 LEU 3 HD13 LEU 3 -8.654 3.416 -5.035 30 HD21 LEU 3 HD21 LEU 3 -12.626 2.967 -3.598 31 HD22 LEU 3 HD22 LEU 3 -11.945 1.696 -4.613 32 HD23 LEU 3 HD23 LEU 3 -12.309 3.275 -5.307 33 H TYR 4 HN TYR 4 -7.777 0.848 -1.954 34 HA TYR 4 HA TYR 4 -6.795 -0.426 -4.424 35 HB2 TYR 4 HB2 TYR 4 -5.363 1.363 -2.453 36 HB3 TYR 4 HB1 TYR 4 -4.557 0.480 -3.747 37 HD1 TYR 4 HD1 TYR 4 -5.562 0.869 -6.142 38 HD2 TYR 4 HD2 TYR 4 -6.056 3.524 -2.858 39 HE1 TYR 4 HE1 TYR 4 -6.045 2.697 -7.700 40 HE2 TYR 4 HE2 TYR 4 -6.540 5.362 -4.411 41 HH TYR 4 HH TYR 4 -7.296 4.895 -7.631 42 H ALA 5 HN ALA 5 -4.583 -1.597 -3.859 43 HA ALA 5 HA ALA 5 -4.534 -2.868 -1.280 44 HB1 ALA 5 HB1 ALA 5 -5.141 -4.575 -3.695 45 HB2 ALA 5 HB2 ALA 5 -6.285 -4.174 -2.414 46 HB3 ALA 5 HB3 ALA 5 -4.857 -5.143 -2.048 47 H CYS 6 HN CYS 6 -2.475 -2.995 -0.782 48 HA CYS 6 HA CYS 6 -0.391 -3.029 -2.754 49 HB2 CYS 6 HB2 CYS 6 -0.138 -1.948 -0.539 50 HB3 CYS 6 HB1 CYS 6 -0.250 -3.537 0.224 51 H ASP 7 HN ASP 7 -0.136 -4.821 -3.935 52 HA ASP 7 HA ASP 7 -1.164 -7.337 -3.191 53 HB2 ASP 7 HB2 ASP 7 0.712 -6.545 -5.419 54 HB3 ASP 7 HB1 ASP 7 0.036 -8.161 -5.240 55 H SER 8 HN SER 8 0.058 -9.351 -3.241 56 HA SER 8 HA SER 8 1.641 -10.797 -2.537 57 HB2 SER 8 HB2 SER 8 3.455 -8.397 -2.215 58 HB3 SER 8 HB1 SER 8 3.952 -10.092 -2.151 59 HG SER 8 HG SER 8 2.750 -10.040 -4.365 60 H CYS 9 HN CYS 9 1.639 -7.822 -0.561 61 HA CYS 9 HA CYS 9 1.890 -9.469 1.838 62 HB2 CYS 9 HB2 CYS 9 1.554 -6.736 2.519 63 HB3 CYS 9 HB1 CYS 9 3.031 -7.704 2.590 64 H GLY 10 HN GLY 10 -0.467 -7.638 0.071 65 HA2 GLY 10 HA2 GLY 10 -2.773 -7.939 0.189 66 HA3 GLY 10 HA1 GLY 10 -2.561 -8.820 1.693 67 H ASP 11 HN ASP 11 -1.356 -5.588 0.951 68 HA ASP 11 HA ASP 11 -2.753 -4.616 3.332 69 HB2 ASP 11 HB2 ASP 11 -0.836 -3.001 1.663 70 HB3 ASP 11 HB1 ASP 11 -1.254 -2.796 3.358 71 H LYS 12 HN LYS 12 -4.857 -4.363 2.600 72 HA LYS 12 HA LYS 12 -5.275 -2.831 0.164 73 HB2 LYS 12 HB2 LYS 12 -7.718 -3.346 0.564 74 HB3 LYS 12 HB1 LYS 12 -6.680 -4.724 0.241 75 HG2 LYS 12 HG2 LYS 12 -7.177 -3.999 3.074 76 HG3 LYS 12 HG1 LYS 12 -8.492 -4.736 2.159 77 HD2 LYS 12 HD2 LYS 12 -7.090 -6.640 1.619 78 HD3 LYS 12 HD1 LYS 12 -5.720 -5.895 2.440 79 HE2 LYS 12 HE2 LYS 12 -8.312 -6.789 3.694 80 HE3 LYS 12 HE1 LYS 12 -6.737 -7.563 3.870 81 HZ1 LYS 12 HZ1 LYS 12 -5.925 -5.542 4.949 82 HZ2 LYS 12 HZ2 LYS 12 -7.238 -6.212 5.788 83 HZ3 LYS 12 HZ3 LYS 12 -7.463 -4.841 4.818 84 H PHE 13 HN PHE 13 -5.022 -0.750 0.418 85 HA PHE 13 HA PHE 13 -6.167 0.602 2.754 86 HB2 PHE 13 HB2 PHE 13 -4.190 1.522 0.651 87 HB3 PHE 13 HB1 PHE 13 -4.865 2.587 1.887 88 HD1 PHE 13 HD1 PHE 13 -3.991 2.610 4.077 89 HD2 PHE 13 HD2 PHE 13 -2.751 -0.384 1.327 90 HE1 PHE 13 HE1 PHE 13 -2.211 1.930 5.630 91 HE2 PHE 13 HE2 PHE 13 -0.963 -1.069 2.870 92 HZ PHE 13 HZ PHE 13 -0.655 0.150 5.011 93 H LEU 14 HN LEU 14 -7.666 2.275 2.522 94 HA LEU 14 HA LEU 14 -8.987 2.455 -0.075 95 HB2 LEU 14 HB2 LEU 14 -10.707 3.771 1.076 96 HB3 LEU 14 HB1 LEU 14 -10.456 2.217 1.837 97 HG LEU 14 HG LEU 14 -9.118 4.673 2.933 98 HD11 LEU 14 HD11 LEU 14 -11.907 3.701 3.547 99 HD12 LEU 14 HD12 LEU 14 -11.486 5.215 2.746 100 HD13 LEU 14 HD13 LEU 14 -11.036 4.954 4.432 101 HD21 LEU 14 HD21 LEU 14 -9.225 3.404 5.015 102 HD22 LEU 14 HD22 LEU 14 -8.411 2.471 3.760 103 HD23 LEU 14 HD23 LEU 14 -10.081 2.102 4.190 104 H ASP 15 HN ASP 15 -6.486 3.834 1.465 105 HA ASP 15 HA ASP 15 -6.806 6.547 0.464 106 HB2 ASP 15 HB2 ASP 15 -4.359 5.289 1.726 107 HB3 ASP 15 HB1 ASP 15 -4.732 7.003 1.587 108 H ALA 16 HN ALA 16 -5.307 7.459 -1.095 109 HA ALA 16 HA ALA 16 -4.467 5.419 -3.048 110 HB1 ALA 16 HB1 ALA 16 -4.753 8.416 -3.358 111 HB2 ALA 16 HB2 ALA 16 -5.936 7.213 -3.870 112 HB3 ALA 16 HB3 ALA 16 -4.351 7.274 -4.641 113 H ASN 17 HN ASN 17 -3.433 8.451 -1.691 114 HA ASN 17 HA ASN 17 -0.755 8.407 -2.390 115 HB2 ASN 17 HB2 ASN 17 -1.991 10.354 -1.591 116 HB3 ASN 17 HB1 ASN 17 -2.160 9.607 -0.008 117 HD21 ASN 17 HD21 ASN 17 0.065 11.076 -2.268 118 HD22 ASN 17 HD22 ASN 17 1.313 11.433 -1.122 119 H SER 18 HN SER 18 -2.349 7.293 0.577 120 HA SER 18 HA SER 18 0.047 6.592 1.908 121 HB2 SER 18 HB2 SER 18 -2.734 5.546 2.476 122 HB3 SER 18 HB1 SER 18 -1.379 5.657 3.603 123 HG SER 18 HG SER 18 -2.676 7.420 3.974 124 H LEU 19 HN LEU 19 -1.978 4.923 -0.353 125 HA LEU 19 HA LEU 19 -0.983 2.299 0.204 126 HB2 LEU 19 HB2 LEU 19 -3.138 2.741 -0.926 127 HB3 LEU 19 HB1 LEU 19 -2.268 3.413 -2.289 128 HG LEU 19 HG LEU 19 -3.191 1.008 -2.431 129 HD11 LEU 19 HD11 LEU 19 -0.334 1.531 -3.197 130 HD12 LEU 19 HD12 LEU 19 -1.758 2.004 -4.123 131 HD13 LEU 19 HD13 LEU 19 -1.394 0.296 -3.878 132 HD21 LEU 19 HD21 LEU 19 -1.732 -0.746 -1.657 133 HD22 LEU 19 HD22 LEU 19 -2.242 0.243 -0.289 134 HD23 LEU 19 HD23 LEU 19 -0.622 0.436 -0.965 135 H ALA 20 HN ALA 20 -0.474 4.557 -2.475 136 HA ALA 20 HA ALA 20 1.686 3.276 -3.683 137 HB1 ALA 20 HB1 ALA 20 2.148 5.404 -4.760 138 HB2 ALA 20 HB2 ALA 20 1.150 6.250 -3.576 139 HB3 ALA 20 HB3 ALA 20 0.409 5.111 -4.702 140 H GLN 21 HN GLN 21 1.718 5.631 -0.996 141 HA GLN 21 HA GLN 21 4.565 5.742 -0.897 142 HB2 GLN 21 HB2 GLN 21 4.355 7.073 0.978 143 HB3 GLN 21 HB1 GLN 21 2.811 7.353 0.183 144 HG2 GLN 21 HG2 GLN 21 1.693 5.866 1.672 145 HG3 GLN 21 HG1 GLN 21 3.228 5.326 2.363 146 HE21 GLN 21 HE21 GLN 21 0.942 6.472 3.709 147 HE22 GLN 21 HE22 GLN 21 1.512 7.911 4.510 148 H HIS 22 HN HIS 22 2.191 3.529 0.279 149 HA HIS 22 HA HIS 22 3.860 2.271 2.234 150 HB2 HIS 22 HB2 HIS 22 1.529 1.979 2.576 151 HB3 HIS 22 HB1 HIS 22 1.267 1.479 0.902 152 HD1 HIS 22 HD1 HIS 22 2.505 0.149 4.213 153 HD2 HIS 22 HD2 HIS 22 1.715 -1.166 0.353 154 HE1 HIS 22 HE1 HIS 22 2.673 -2.368 4.277 155 H VAL 23 HN VAL 23 3.078 1.675 -1.167 156 HA VAL 23 HA VAL 23 4.718 -0.642 -1.340 157 HB VAL 23 HB VAL 23 4.731 0.452 -3.902 158 HG11 VAL 23 HG11 VAL 23 2.706 -1.424 -2.692 159 HG12 VAL 23 HG12 VAL 23 4.324 -1.897 -3.220 160 HG13 VAL 23 HG13 VAL 23 3.146 -1.312 -4.397 161 HG21 VAL 23 HG21 VAL 23 2.069 0.931 -2.607 162 HG22 VAL 23 HG22 VAL 23 2.426 1.057 -4.330 163 HG23 VAL 23 HG23 VAL 23 3.172 2.178 -3.190 164 H ARG 24 HN ARG 24 5.340 2.733 -1.236 165 HA ARG 24 HA ARG 24 8.030 2.634 -2.195 166 HB2 ARG 24 HB2 ARG 24 6.762 4.575 -0.259 167 HB3 ARG 24 HB1 ARG 24 8.329 4.780 -1.027 168 HG2 ARG 24 HG2 ARG 24 7.071 4.689 -3.242 169 HG3 ARG 24 HG1 ARG 24 5.611 4.916 -2.277 170 HD2 ARG 24 HD2 ARG 24 7.943 6.767 -2.634 171 HD3 ARG 24 HD1 ARG 24 6.233 7.082 -2.914 172 HE ARG 24 HE ARG 24 6.815 6.488 -0.169 173 HH11 ARG 24 HH11 ARG 24 6.847 9.024 -2.576 174 HH12 ARG 24 HH12 ARG 24 6.719 10.310 -1.418 175 HH21 ARG 24 HH21 ARG 24 6.699 8.183 1.373 176 HH22 ARG 24 HH22 ARG 24 6.680 9.834 0.827 177 H ILE 25 HN ILE 25 6.526 2.441 1.063 178 HA ILE 25 HA ILE 25 8.917 2.390 2.495 179 HB ILE 25 HB ILE 25 7.799 1.551 4.388 180 HG12 ILE 25 HG12 ILE 25 5.492 0.613 2.667 181 HG13 ILE 25 HG11 ILE 25 6.802 -0.438 3.190 182 HG21 ILE 25 HG21 ILE 25 7.083 3.769 3.736 183 HG22 ILE 25 HG22 ILE 25 5.758 2.895 4.505 184 HG23 ILE 25 HG23 ILE 25 5.789 3.085 2.753 185 HD11 ILE 25 HD11 ILE 25 4.870 1.013 4.973 186 HD12 ILE 25 HD12 ILE 25 6.210 0.004 5.521 187 HD13 ILE 25 HD13 ILE 25 4.881 -0.713 4.608 188 H HIS 26 HN HIS 26 7.361 -0.131 0.677 189 HA HIS 26 HA HIS 26 8.837 -2.313 1.722 190 HB2 HIS 26 HB2 HIS 26 7.367 -1.917 -0.882 191 HB3 HIS 26 HB1 HIS 26 8.206 -3.414 -0.492 192 HD1 HIS 26 HD1 HIS 26 7.389 -4.384 2.041 193 HD2 HIS 26 HD2 HIS 26 4.771 -1.997 -0.173 194 HE1 HIS 26 HE1 HIS 26 5.070 -4.786 2.986 195 H THR 27 HN THR 27 9.578 0.175 -0.539 196 HA THR 27 HA THR 27 11.854 -1.170 -1.700 197 HB THR 27 HB THR 27 11.157 1.771 -1.809 198 HG1 THR 27 HG1 THR 27 10.301 -0.401 -3.451 199 HG21 THR 27 HG21 THR 27 13.433 1.181 -2.531 200 HG22 THR 27 HG22 THR 27 12.446 1.757 -3.874 201 HG23 THR 27 HG23 THR 27 12.759 0.033 -3.682 202 H ALA 28 HN ALA 28 11.227 1.270 0.759 203 HA ALA 28 HA ALA 28 13.999 1.917 1.141 204 HB1 ALA 28 HB1 ALA 28 12.233 3.579 1.482 205 HB2 ALA 28 HB2 ALA 28 13.204 3.355 2.938 206 HB3 ALA 28 HB3 ALA 28 11.599 2.629 2.826 207 H GLN 29 HN GLN 29 11.548 0.370 3.226 208 HA GLN 29 HA GLN 29 13.474 -1.426 4.347 209 HB2 GLN 29 HB2 GLN 29 14.045 0.620 5.570 210 HB3 GLN 29 HB1 GLN 29 12.368 0.804 6.067 211 HG2 GLN 29 HG2 GLN 29 12.487 -1.173 7.413 212 HG3 GLN 29 HG1 GLN 29 14.097 -1.545 6.797 213 HE21 GLN 29 HE21 GLN 29 12.232 0.525 8.885 214 HE22 GLN 29 HE22 GLN 29 13.582 1.186 9.762 Start of MODEL 13 1 H1 HIS 1 HT1 HIS 1 -12.160 -2.816 5.014 2 H2 HIS 1 HT2 HIS 1 -13.293 -2.392 3.830 3 H3 HIS 1 HT3 HIS 1 -13.280 -1.575 5.313 4 HA HIS 1 HA HIS 1 -12.314 -0.261 3.531 5 HB2 HIS 1 HB2 HIS 1 -10.263 0.380 4.721 6 HB3 HIS 1 HB1 HIS 1 -11.590 0.122 5.839 7 HD1 HIS 1 HD1 HIS 1 -11.276 -1.654 7.646 8 HD2 HIS 1 HD2 HIS 1 -8.190 -1.566 4.851 9 HE1 HIS 1 HE1 HIS 1 -9.449 -3.094 8.596 10 HE2 HIS 1 HE2 HIS 1 -7.522 -2.842 6.995 11 H ILE 2 HN ILE 2 -12.296 -2.861 2.349 12 HA ILE 2 HA ILE 2 -9.520 -3.287 1.538 13 HB ILE 2 HB ILE 2 -10.335 -5.303 0.397 14 HG12 ILE 2 HG12 ILE 2 -13.049 -4.631 1.567 15 HG13 ILE 2 HG11 ILE 2 -12.619 -4.425 -0.134 16 HG21 ILE 2 HG21 ILE 2 -10.975 -6.566 2.412 17 HG22 ILE 2 HG22 ILE 2 -11.238 -5.041 3.262 18 HG23 ILE 2 HG23 ILE 2 -9.623 -5.470 2.699 19 HD11 ILE 2 HD11 ILE 2 -13.866 -6.474 0.219 20 HD12 ILE 2 HD12 ILE 2 -12.656 -7.030 1.374 21 HD13 ILE 2 HD13 ILE 2 -12.225 -6.823 -0.324 22 H LEU 3 HN LEU 3 -10.361 -0.890 0.664 23 HA LEU 3 HA LEU 3 -11.597 -1.045 -1.934 24 HB2 LEU 3 HB2 LEU 3 -11.685 0.875 -0.162 25 HB3 LEU 3 HB1 LEU 3 -10.156 1.361 -0.862 26 HG LEU 3 HG LEU 3 -12.120 2.609 -1.750 27 HD11 LEU 3 HD11 LEU 3 -11.501 2.470 -4.095 28 HD12 LEU 3 HD12 LEU 3 -10.668 0.943 -3.794 29 HD13 LEU 3 HD13 LEU 3 -10.069 2.434 -3.065 30 HD21 LEU 3 HD21 LEU 3 -13.639 1.499 -3.290 31 HD22 LEU 3 HD22 LEU 3 -13.726 0.767 -1.689 32 HD23 LEU 3 HD23 LEU 3 -12.843 -0.044 -2.981 33 H TYR 4 HN TYR 4 -8.414 0.000 -0.732 34 HA TYR 4 HA TYR 4 -7.317 -0.600 -3.395 35 HB2 TYR 4 HB2 TYR 4 -6.432 1.325 -1.255 36 HB3 TYR 4 HB1 TYR 4 -5.352 0.811 -2.547 37 HD1 TYR 4 HD1 TYR 4 -6.422 1.003 -4.979 38 HD2 TYR 4 HD2 TYR 4 -7.646 3.241 -1.578 39 HE1 TYR 4 HE1 TYR 4 -7.366 2.726 -6.460 40 HE2 TYR 4 HE2 TYR 4 -8.590 4.969 -3.043 41 HH TYR 4 HH TYR 4 -9.104 4.500 -6.354 42 H ALA 5 HN ALA 5 -5.384 -1.790 -3.565 43 HA ALA 5 HA ALA 5 -4.659 -3.261 -1.124 44 HB1 ALA 5 HB1 ALA 5 -4.625 -5.352 -2.355 45 HB2 ALA 5 HB2 ALA 5 -5.136 -4.515 -3.821 46 HB3 ALA 5 HB3 ALA 5 -6.223 -4.611 -2.437 47 H CYS 6 HN CYS 6 -2.590 -3.157 -0.723 48 HA CYS 6 HA CYS 6 -0.606 -2.605 -2.750 49 HB2 CYS 6 HB2 CYS 6 -0.315 -1.766 -0.467 50 HB3 CYS 6 HB1 CYS 6 -0.344 -3.409 0.157 51 H ASP 7 HN ASP 7 0.143 -4.148 -4.062 52 HA ASP 7 HA ASP 7 -0.808 -6.792 -3.912 53 HB2 ASP 7 HB2 ASP 7 -0.304 -5.645 -6.032 54 HB3 ASP 7 HB1 ASP 7 1.409 -5.658 -5.630 55 H SER 8 HN SER 8 0.413 -8.736 -3.891 56 HA SER 8 HA SER 8 1.822 -10.281 -3.139 57 HB2 SER 8 HB2 SER 8 4.161 -9.877 -2.796 58 HB3 SER 8 HB1 SER 8 3.625 -8.952 -4.195 59 HG SER 8 HG SER 8 3.358 -7.232 -2.372 60 H CYS 9 HN CYS 9 1.583 -7.467 -1.003 61 HA CYS 9 HA CYS 9 1.806 -9.303 1.278 62 HB2 CYS 9 HB2 CYS 9 1.384 -6.625 2.146 63 HB3 CYS 9 HB1 CYS 9 2.864 -7.584 2.256 64 H GLY 10 HN GLY 10 -0.448 -7.289 -0.444 65 HA2 GLY 10 HA2 GLY 10 -2.743 -7.631 -0.557 66 HA3 GLY 10 HA1 GLY 10 -2.630 -8.709 0.825 67 H ASP 11 HN ASP 11 -1.213 -5.550 0.998 68 HA ASP 11 HA ASP 11 -2.651 -4.934 3.361 69 HB2 ASP 11 HB2 ASP 11 -1.132 -2.971 1.641 70 HB3 ASP 11 HB1 ASP 11 -1.460 -2.856 3.364 71 H LYS 12 HN LYS 12 -4.590 -4.005 3.607 72 HA LYS 12 HA LYS 12 -5.928 -3.019 1.189 73 HB2 LYS 12 HB2 LYS 12 -7.093 -3.848 3.852 74 HB3 LYS 12 HB1 LYS 12 -8.024 -3.343 2.450 75 HG2 LYS 12 HG2 LYS 12 -6.309 -5.803 2.700 76 HG3 LYS 12 HG1 LYS 12 -8.068 -5.730 2.594 77 HD2 LYS 12 HD2 LYS 12 -7.814 -4.698 0.335 78 HD3 LYS 12 HD1 LYS 12 -6.078 -4.992 0.457 79 HE2 LYS 12 HE2 LYS 12 -8.285 -7.042 0.429 80 HE3 LYS 12 HE1 LYS 12 -7.065 -6.772 -0.813 81 HZ1 LYS 12 HZ1 LYS 12 -6.253 -8.585 0.320 82 HZ2 LYS 12 HZ2 LYS 12 -6.781 -8.035 1.833 83 HZ3 LYS 12 HZ3 LYS 12 -5.431 -7.318 1.096 84 H PHE 13 HN PHE 13 -5.595 -0.907 0.936 85 HA PHE 13 HA PHE 13 -5.942 0.891 3.238 86 HB2 PHE 13 HB2 PHE 13 -4.742 1.379 0.502 87 HB3 PHE 13 HB1 PHE 13 -4.939 2.622 1.744 88 HD1 PHE 13 HD1 PHE 13 -3.695 2.399 3.894 89 HD2 PHE 13 HD2 PHE 13 -2.934 -0.108 0.545 90 HE1 PHE 13 HE1 PHE 13 -1.514 1.792 4.848 91 HE2 PHE 13 HE2 PHE 13 -0.755 -0.723 1.495 92 HZ PHE 13 HZ PHE 13 -0.066 0.207 3.687 93 H LEU 14 HN LEU 14 -7.032 3.017 2.681 94 HA LEU 14 HA LEU 14 -9.306 2.569 0.854 95 HB2 LEU 14 HB2 LEU 14 -9.898 2.965 3.229 96 HB3 LEU 14 HB1 LEU 14 -9.055 4.500 3.171 97 HG LEU 14 HG LEU 14 -10.674 5.247 1.408 98 HD11 LEU 14 HD11 LEU 14 -12.753 4.015 1.152 99 HD12 LEU 14 HD12 LEU 14 -12.133 2.732 2.192 100 HD13 LEU 14 HD13 LEU 14 -11.375 3.046 0.630 101 HD21 LEU 14 HD21 LEU 14 -11.853 4.445 4.065 102 HD22 LEU 14 HD22 LEU 14 -12.500 5.668 2.974 103 HD23 LEU 14 HD23 LEU 14 -10.930 5.914 3.740 104 H ASP 15 HN ASP 15 -6.379 4.054 1.111 105 HA ASP 15 HA ASP 15 -7.126 6.234 -0.729 106 HB2 ASP 15 HB2 ASP 15 -5.008 6.270 1.440 107 HB3 ASP 15 HB1 ASP 15 -5.238 7.541 0.242 108 H ALA 16 HN ALA 16 -5.474 6.844 -2.245 109 HA ALA 16 HA ALA 16 -3.904 4.519 -3.090 110 HB1 ALA 16 HB1 ALA 16 -5.341 5.575 -4.772 111 HB2 ALA 16 HB2 ALA 16 -3.639 5.730 -5.209 112 HB3 ALA 16 HB3 ALA 16 -4.506 7.109 -4.530 113 H ASN 17 HN ASN 17 -3.710 7.834 -2.127 114 HA ASN 17 HA ASN 17 -1.031 8.419 -2.343 115 HB2 ASN 17 HB2 ASN 17 -2.576 10.088 -1.650 116 HB3 ASN 17 HB1 ASN 17 -3.104 9.125 -0.276 117 HD21 ASN 17 HD21 ASN 17 -0.480 11.044 -1.585 118 HD22 ASN 17 HD22 ASN 17 0.279 11.379 -0.062 119 H SER 18 HN SER 18 -2.694 6.805 0.352 120 HA SER 18 HA SER 18 -0.261 6.350 1.798 121 HB2 SER 18 HB2 SER 18 -3.001 5.131 2.210 122 HB3 SER 18 HB1 SER 18 -1.673 5.137 3.373 123 HG SER 18 HG SER 18 -1.847 7.576 2.961 124 H LEU 19 HN LEU 19 -1.914 4.752 -0.712 125 HA LEU 19 HA LEU 19 -0.933 2.102 -0.259 126 HB2 LEU 19 HB2 LEU 19 -2.860 3.018 -1.813 127 HB3 LEU 19 HB1 LEU 19 -1.558 3.212 -2.968 128 HG LEU 19 HG LEU 19 -2.430 0.634 -1.709 129 HD11 LEU 19 HD11 LEU 19 -2.641 1.544 -4.562 130 HD12 LEU 19 HD12 LEU 19 -3.960 1.608 -3.398 131 HD13 LEU 19 HD13 LEU 19 -3.280 0.051 -3.871 132 HD21 LEU 19 HD21 LEU 19 -0.038 0.587 -2.133 133 HD22 LEU 19 HD22 LEU 19 -0.315 1.126 -3.791 134 HD23 LEU 19 HD23 LEU 19 -0.894 -0.457 -3.269 135 H ALA 20 HN ALA 20 -0.195 4.521 -2.686 136 HA ALA 20 HA ALA 20 2.112 3.444 -3.754 137 HB1 ALA 20 HB1 ALA 20 0.901 5.308 -4.759 138 HB2 ALA 20 HB2 ALA 20 2.618 5.679 -4.593 139 HB3 ALA 20 HB3 ALA 20 1.450 6.375 -3.467 140 H GLN 21 HN GLN 21 1.910 5.740 -1.003 141 HA GLN 21 HA GLN 21 4.709 5.957 -0.652 142 HB2 GLN 21 HB2 GLN 21 4.263 7.000 1.417 143 HB3 GLN 21 HB1 GLN 21 2.876 7.412 0.412 144 HG2 GLN 21 HG2 GLN 21 1.510 5.801 1.489 145 HG3 GLN 21 HG1 GLN 21 2.903 5.091 2.317 146 HE21 GLN 21 HE21 GLN 21 4.089 7.630 3.008 147 HE22 GLN 21 HE22 GLN 21 3.105 8.312 4.276 148 H HIS 22 HN HIS 22 2.382 3.563 0.222 149 HA HIS 22 HA HIS 22 3.985 2.311 2.241 150 HB2 HIS 22 HB2 HIS 22 1.640 2.098 2.517 151 HB3 HIS 22 HB1 HIS 22 1.416 1.563 0.850 152 HD1 HIS 22 HD1 HIS 22 2.537 0.288 4.226 153 HD2 HIS 22 HD2 HIS 22 1.751 -1.085 0.383 154 HE1 HIS 22 HE1 HIS 22 2.550 -2.235 4.363 155 H VAL 23 HN VAL 23 3.288 1.719 -1.193 156 HA VAL 23 HA VAL 23 4.877 -0.620 -1.348 157 HB VAL 23 HB VAL 23 5.125 0.726 -3.822 158 HG11 VAL 23 HG11 VAL 23 3.659 -1.093 -4.595 159 HG12 VAL 23 HG12 VAL 23 3.315 -1.499 -2.912 160 HG13 VAL 23 HG13 VAL 23 4.955 -1.667 -3.544 161 HG21 VAL 23 HG21 VAL 23 3.346 2.226 -3.132 162 HG22 VAL 23 HG22 VAL 23 2.330 0.845 -2.712 163 HG23 VAL 23 HG23 VAL 23 2.780 1.131 -4.396 164 H ARG 24 HN ARG 24 5.577 2.720 -1.129 165 HA ARG 24 HA ARG 24 8.324 2.535 -1.924 166 HB2 ARG 24 HB2 ARG 24 6.907 4.629 -0.280 167 HB3 ARG 24 HB1 ARG 24 8.546 4.770 -0.915 168 HG2 ARG 24 HG2 ARG 24 7.647 4.554 -3.207 169 HG3 ARG 24 HG1 ARG 24 6.016 4.536 -2.535 170 HD2 ARG 24 HD2 ARG 24 6.391 6.766 -1.597 171 HD3 ARG 24 HD1 ARG 24 8.015 6.780 -2.289 172 HE ARG 24 HE ARG 24 5.851 6.328 -4.167 173 HH11 ARG 24 HH11 ARG 24 7.998 8.659 -2.679 174 HH12 ARG 24 HH12 ARG 24 7.794 9.840 -3.939 175 HH21 ARG 24 HH21 ARG 24 5.563 7.874 -5.813 176 HH22 ARG 24 HH22 ARG 24 6.410 9.387 -5.727 177 H ILE 25 HN ILE 25 6.554 2.453 1.201 178 HA ILE 25 HA ILE 25 8.886 2.413 2.742 179 HB ILE 25 HB ILE 25 7.683 1.615 4.609 180 HG12 ILE 25 HG12 ILE 25 5.446 0.696 2.795 181 HG13 ILE 25 HG11 ILE 25 6.710 -0.370 3.399 182 HG21 ILE 25 HG21 ILE 25 5.805 3.179 2.854 183 HG22 ILE 25 HG22 ILE 25 7.019 3.831 3.954 184 HG23 ILE 25 HG23 ILE 25 5.620 2.969 4.595 185 HD11 ILE 25 HD11 ILE 25 4.698 -0.584 4.715 186 HD12 ILE 25 HD12 ILE 25 4.720 1.145 5.066 187 HD13 ILE 25 HD13 ILE 25 5.998 0.103 5.691 188 H HIS 26 HN HIS 26 7.381 -0.040 0.827 189 HA HIS 26 HA HIS 26 8.911 -2.247 1.838 190 HB2 HIS 26 HB2 HIS 26 7.397 -1.880 -0.759 191 HB3 HIS 26 HB1 HIS 26 8.187 -3.378 -0.293 192 HD1 HIS 26 HD1 HIS 26 7.235 -4.244 2.262 193 HD2 HIS 26 HD2 HIS 26 4.797 -1.893 -0.172 194 HE1 HIS 26 HE1 HIS 26 4.839 -4.636 3.022 195 H THR 27 HN THR 27 9.215 0.034 -0.828 196 HA THR 27 HA THR 27 11.418 -1.305 -2.058 197 HB THR 27 HB THR 27 10.550 1.564 -2.473 198 HG1 THR 27 HG1 THR 27 8.891 -0.180 -2.785 199 HG21 THR 27 HG21 THR 27 12.021 -0.366 -4.271 200 HG22 THR 27 HG22 THR 27 12.740 1.002 -3.420 201 HG23 THR 27 HG23 THR 27 11.546 1.282 -4.686 202 H ALA 28 HN ALA 28 11.090 1.667 -0.156 203 HA ALA 28 HA ALA 28 12.478 2.816 1.196 204 HB1 ALA 28 HB1 ALA 28 14.271 1.683 2.337 205 HB2 ALA 28 HB2 ALA 28 14.229 0.366 1.164 206 HB3 ALA 28 HB3 ALA 28 12.860 0.627 2.247 207 H GLN 29 HN GLN 29 15.019 0.982 -0.461 208 HA GLN 29 HA GLN 29 15.912 3.497 -1.693 209 HB2 GLN 29 HB2 GLN 29 17.361 2.897 0.203 210 HB3 GLN 29 HB1 GLN 29 17.642 1.314 -0.507 211 HG2 GLN 29 HG2 GLN 29 18.708 2.412 -2.445 212 HG3 GLN 29 HG1 GLN 29 18.491 3.969 -1.645 213 HE21 GLN 29 HE21 GLN 29 19.760 4.489 0.113 214 HE22 GLN 29 HE22 GLN 29 21.172 3.590 0.553 Start of MODEL 14 1 H1 HIS 1 HT1 HIS 1 -13.821 -1.090 3.123 2 H2 HIS 1 HT2 HIS 1 -14.219 -2.660 2.615 3 H3 HIS 1 HT3 HIS 1 -15.367 -1.419 2.504 4 HA HIS 1 HA HIS 1 -14.422 -1.929 0.346 5 HB2 HIS 1 HB2 HIS 1 -13.726 0.752 1.550 6 HB3 HIS 1 HB1 HIS 1 -13.493 0.400 -0.157 7 HD1 HIS 1 HD1 HIS 1 -15.497 0.611 -1.664 8 HD2 HIS 1 HD2 HIS 1 -16.490 0.749 2.379 9 HE1 HIS 1 HE1 HIS 1 -17.926 1.257 -1.574 10 HE2 HIS 1 HE2 HIS 1 -18.501 1.370 0.874 11 H ILE 2 HN ILE 2 -12.662 -2.254 -0.963 12 HA ILE 2 HA ILE 2 -10.010 -2.005 0.289 13 HB ILE 2 HB ILE 2 -9.329 -4.041 -1.061 14 HG12 ILE 2 HG12 ILE 2 -12.311 -4.555 -1.114 15 HG13 ILE 2 HG11 ILE 2 -11.365 -4.043 -2.517 16 HG21 ILE 2 HG21 ILE 2 -10.164 -5.624 0.616 17 HG22 ILE 2 HG22 ILE 2 -11.303 -4.401 1.182 18 HG23 ILE 2 HG23 ILE 2 -9.566 -4.132 1.339 19 HD11 ILE 2 HD11 ILE 2 -10.968 -6.594 -0.967 20 HD12 ILE 2 HD12 ILE 2 -10.062 -6.089 -2.392 21 HD13 ILE 2 HD13 ILE 2 -11.783 -6.442 -2.523 22 H LEU 3 HN LEU 3 -10.168 0.069 -0.855 23 HA LEU 3 HA LEU 3 -10.563 0.187 -3.657 24 HB2 LEU 3 HB2 LEU 3 -10.552 2.013 -1.641 25 HB3 LEU 3 HB1 LEU 3 -9.016 2.363 -2.410 26 HG LEU 3 HG LEU 3 -11.730 2.426 -3.739 27 HD11 LEU 3 HD11 LEU 3 -11.283 4.824 -3.944 28 HD12 LEU 3 HD12 LEU 3 -9.785 4.619 -3.035 29 HD13 LEU 3 HD13 LEU 3 -11.336 4.308 -2.257 30 HD21 LEU 3 HD21 LEU 3 -10.533 3.294 -5.696 31 HD22 LEU 3 HD22 LEU 3 -10.047 1.647 -5.303 32 HD23 LEU 3 HD23 LEU 3 -8.998 2.999 -4.880 33 H TYR 4 HN TYR 4 -7.579 0.833 -1.785 34 HA TYR 4 HA TYR 4 -6.081 -0.054 -4.157 35 HB2 TYR 4 HB2 TYR 4 -5.419 2.102 -2.158 36 HB3 TYR 4 HB1 TYR 4 -4.234 1.434 -3.273 37 HD1 TYR 4 HD1 TYR 4 -4.700 1.570 -5.738 38 HD2 TYR 4 HD2 TYR 4 -6.914 3.792 -2.872 39 HE1 TYR 4 HE1 TYR 4 -5.469 3.071 -7.511 40 HE2 TYR 4 HE2 TYR 4 -7.688 5.313 -4.643 41 HH TYR 4 HH TYR 4 -7.220 4.620 -7.993 42 H ALA 5 HN ALA 5 -5.278 -1.992 -3.827 43 HA ALA 5 HA ALA 5 -4.544 -2.804 -1.113 44 HB1 ALA 5 HB1 ALA 5 -6.149 -4.231 -2.274 45 HB2 ALA 5 HB2 ALA 5 -4.643 -5.093 -1.968 46 HB3 ALA 5 HB3 ALA 5 -4.994 -4.480 -3.583 47 H CYS 6 HN CYS 6 -2.550 -3.391 -0.565 48 HA CYS 6 HA CYS 6 -0.362 -2.852 -2.366 49 HB2 CYS 6 HB2 CYS 6 0.057 -2.200 -0.127 50 HB3 CYS 6 HB1 CYS 6 -0.544 -3.727 0.522 51 H ASP 7 HN ASP 7 -0.189 -4.320 -3.936 52 HA ASP 7 HA ASP 7 -1.061 -6.977 -3.787 53 HB2 ASP 7 HB2 ASP 7 -0.802 -5.641 -5.878 54 HB3 ASP 7 HB1 ASP 7 0.942 -5.806 -5.724 55 H SER 8 HN SER 8 0.017 -8.917 -3.701 56 HA SER 8 HA SER 8 1.631 -10.456 -3.338 57 HB2 SER 8 HB2 SER 8 3.129 -9.049 -4.734 58 HB3 SER 8 HB1 SER 8 3.627 -8.185 -3.276 59 HG SER 8 HG SER 8 5.098 -9.844 -3.785 60 H CYS 9 HN CYS 9 1.847 -7.550 -1.311 61 HA CYS 9 HA CYS 9 2.609 -9.280 0.920 62 HB2 CYS 9 HB2 CYS 9 3.993 -7.587 1.336 63 HB3 CYS 9 HB1 CYS 9 3.129 -6.482 0.273 64 H GLY 10 HN GLY 10 -0.039 -7.185 -0.139 65 HA2 GLY 10 HA2 GLY 10 -2.232 -8.036 0.088 66 HA3 GLY 10 HA1 GLY 10 -1.708 -8.960 1.477 67 H ASP 11 HN ASP 11 -1.258 -5.453 1.042 68 HA ASP 11 HA ASP 11 -2.961 -5.089 3.407 69 HB2 ASP 11 HB2 ASP 11 -1.224 -2.994 2.074 70 HB3 ASP 11 HB1 ASP 11 -2.018 -2.880 3.641 71 H LYS 12 HN LYS 12 -4.426 -3.143 3.377 72 HA LYS 12 HA LYS 12 -5.460 -2.560 0.711 73 HB2 LYS 12 HB2 LYS 12 -7.825 -3.001 1.600 74 HB3 LYS 12 HB1 LYS 12 -6.845 -4.396 1.173 75 HG2 LYS 12 HG2 LYS 12 -6.966 -3.412 4.004 76 HG3 LYS 12 HG1 LYS 12 -8.225 -4.460 3.348 77 HD2 LYS 12 HD2 LYS 12 -5.301 -5.154 3.208 78 HD3 LYS 12 HD1 LYS 12 -6.316 -5.602 4.582 79 HE2 LYS 12 HE2 LYS 12 -7.778 -6.867 3.122 80 HE3 LYS 12 HE1 LYS 12 -6.851 -6.359 1.713 81 HZ1 LYS 12 HZ1 LYS 12 -6.310 -8.625 2.516 82 HZ2 LYS 12 HZ2 LYS 12 -5.721 -7.946 3.955 83 HZ3 LYS 12 HZ3 LYS 12 -4.968 -7.589 2.481 84 H PHE 13 HN PHE 13 -5.253 -0.451 0.671 85 HA PHE 13 HA PHE 13 -6.094 1.134 2.991 86 HB2 PHE 13 HB2 PHE 13 -4.426 1.857 0.569 87 HB3 PHE 13 HB1 PHE 13 -4.922 3.011 1.812 88 HD1 PHE 13 HD1 PHE 13 -3.724 3.217 3.814 89 HD2 PHE 13 HD2 PHE 13 -2.965 -0.073 1.231 90 HE1 PHE 13 HE1 PHE 13 -1.750 2.627 5.153 91 HE2 PHE 13 HE2 PHE 13 -0.985 -0.668 2.566 92 HZ PHE 13 HZ PHE 13 -0.376 0.683 4.532 93 H LEU 14 HN LEU 14 -7.207 3.197 2.488 94 HA LEU 14 HA LEU 14 -9.332 2.664 0.531 95 HB2 LEU 14 HB2 LEU 14 -9.271 4.379 3.012 96 HB3 LEU 14 HB1 LEU 14 -10.586 4.423 1.858 97 HG LEU 14 HG LEU 14 -11.317 3.044 3.623 98 HD11 LEU 14 HD11 LEU 14 -11.604 0.863 2.575 99 HD12 LEU 14 HD12 LEU 14 -10.328 1.244 1.423 100 HD13 LEU 14 HD13 LEU 14 -11.828 2.168 1.413 101 HD21 LEU 14 HD21 LEU 14 -9.180 2.632 4.710 102 HD22 LEU 14 HD22 LEU 14 -8.714 1.539 3.407 103 HD23 LEU 14 HD23 LEU 14 -10.059 1.121 4.468 104 H ASP 15 HN ASP 15 -6.548 4.297 0.709 105 HA ASP 15 HA ASP 15 -7.391 6.117 -1.402 106 HB2 ASP 15 HB2 ASP 15 -6.090 7.997 -0.477 107 HB3 ASP 15 HB1 ASP 15 -7.419 7.554 0.587 108 H ALA 16 HN ALA 16 -5.334 7.097 -2.452 109 HA ALA 16 HA ALA 16 -3.685 4.734 -2.995 110 HB1 ALA 16 HB1 ALA 16 -3.945 7.320 -4.537 111 HB2 ALA 16 HB2 ALA 16 -4.809 5.825 -4.889 112 HB3 ALA 16 HB3 ALA 16 -3.054 5.888 -5.054 113 H ASN 17 HN ASN 17 -3.613 7.926 -1.789 114 HA ASN 17 HA ASN 17 -0.955 8.631 -1.953 115 HB2 ASN 17 HB2 ASN 17 -2.974 9.966 -1.192 116 HB3 ASN 17 HB1 ASN 17 -2.771 9.205 0.382 117 HD21 ASN 17 HD21 ASN 17 -2.369 11.167 1.388 118 HD22 ASN 17 HD22 ASN 17 -0.874 12.020 1.180 119 H SER 18 HN SER 18 -2.621 6.914 0.682 120 HA SER 18 HA SER 18 -0.157 6.491 2.128 121 HB2 SER 18 HB2 SER 18 -2.822 5.150 2.636 122 HB3 SER 18 HB1 SER 18 -1.521 5.454 3.790 123 HG SER 18 HG SER 18 -3.264 7.329 2.566 124 H LEU 19 HN LEU 19 -1.954 4.832 -0.290 125 HA LEU 19 HA LEU 19 -0.935 2.209 0.294 126 HB2 LEU 19 HB2 LEU 19 -3.113 2.556 -0.780 127 HB3 LEU 19 HB1 LEU 19 -2.323 3.301 -2.151 128 HG LEU 19 HG LEU 19 -3.152 0.848 -2.276 129 HD11 LEU 19 HD11 LEU 19 -0.428 1.617 -3.276 130 HD12 LEU 19 HD12 LEU 19 -1.972 1.965 -4.060 131 HD13 LEU 19 HD13 LEU 19 -1.425 0.295 -3.890 132 HD21 LEU 19 HD21 LEU 19 -0.467 0.451 -0.971 133 HD22 LEU 19 HD22 LEU 19 -1.449 -0.811 -1.713 134 HD23 LEU 19 HD23 LEU 19 -2.033 0.033 -0.282 135 H ALA 20 HN ALA 20 -0.463 4.433 -2.441 136 HA ALA 20 HA ALA 20 1.691 3.109 -3.624 137 HB1 ALA 20 HB1 ALA 20 0.456 4.907 -4.727 138 HB2 ALA 20 HB2 ALA 20 2.188 5.236 -4.732 139 HB3 ALA 20 HB3 ALA 20 1.133 6.082 -3.600 140 H GLN 21 HN GLN 21 1.743 5.573 -1.035 141 HA GLN 21 HA GLN 21 4.604 5.644 -0.916 142 HB2 GLN 21 HB2 GLN 21 4.387 7.042 0.935 143 HB3 GLN 21 HB1 GLN 21 2.893 7.354 0.056 144 HG2 GLN 21 HG2 GLN 21 1.663 5.911 1.524 145 HG3 GLN 21 HG1 GLN 21 3.152 5.407 2.333 146 HE21 GLN 21 HE21 GLN 21 0.844 7.966 1.873 147 HE22 GLN 21 HE22 GLN 21 1.310 8.919 3.257 148 H HIS 22 HN HIS 22 2.161 3.548 0.272 149 HA HIS 22 HA HIS 22 3.710 2.309 2.324 150 HB2 HIS 22 HB2 HIS 22 1.332 2.136 2.505 151 HB3 HIS 22 HB1 HIS 22 1.194 1.482 0.868 152 HD1 HIS 22 HD1 HIS 22 2.289 0.502 4.353 153 HD2 HIS 22 HD2 HIS 22 1.504 -1.216 0.642 154 HE1 HIS 22 HE1 HIS 22 2.379 -2.006 4.676 155 H VAL 23 HN VAL 23 2.963 1.548 -1.067 156 HA VAL 23 HA VAL 23 4.607 -0.768 -1.095 157 HB VAL 23 HB VAL 23 4.680 0.259 -3.693 158 HG11 VAL 23 HG11 VAL 23 4.396 -2.065 -3.137 159 HG12 VAL 23 HG12 VAL 23 3.050 -1.537 -4.152 160 HG13 VAL 23 HG13 VAL 23 2.824 -1.727 -2.414 161 HG21 VAL 23 HG21 VAL 23 2.350 0.747 -4.204 162 HG22 VAL 23 HG22 VAL 23 3.032 1.942 -3.099 163 HG23 VAL 23 HG23 VAL 23 1.963 0.679 -2.483 164 H ARG 24 HN ARG 24 5.246 2.611 -1.157 165 HA ARG 24 HA ARG 24 7.940 2.475 -2.054 166 HB2 ARG 24 HB2 ARG 24 6.598 4.452 -0.220 167 HB3 ARG 24 HB1 ARG 24 8.230 4.627 -0.842 168 HG2 ARG 24 HG2 ARG 24 5.743 4.513 -2.536 169 HG3 ARG 24 HG1 ARG 24 6.667 5.965 -2.140 170 HD2 ARG 24 HD2 ARG 24 8.615 5.075 -3.261 171 HD3 ARG 24 HD1 ARG 24 7.768 3.564 -3.580 172 HE ARG 24 HE ARG 24 6.304 5.665 -4.714 173 HH11 ARG 24 HH11 ARG 24 9.375 4.043 -5.107 174 HH12 ARG 24 HH12 ARG 24 9.434 4.285 -6.828 175 HH21 ARG 24 HH21 ARG 24 6.382 6.015 -6.985 176 HH22 ARG 24 HH22 ARG 24 7.756 5.436 -7.887 177 H ILE 25 HN ILE 25 6.402 2.251 1.185 178 HA ILE 25 HA ILE 25 8.851 2.011 2.519 179 HB ILE 25 HB ILE 25 7.769 1.251 4.438 180 HG12 ILE 25 HG12 ILE 25 5.411 0.309 2.798 181 HG13 ILE 25 HG11 ILE 25 6.706 -0.743 3.347 182 HG21 ILE 25 HG21 ILE 25 7.048 3.469 3.837 183 HG22 ILE 25 HG22 ILE 25 5.728 2.606 4.626 184 HG23 ILE 25 HG23 ILE 25 5.724 2.813 2.874 185 HD11 ILE 25 HD11 ILE 25 4.800 0.794 5.085 186 HD12 ILE 25 HD12 ILE 25 6.133 -0.202 5.667 187 HD13 ILE 25 HD13 ILE 25 4.796 -0.947 4.789 188 H HIS 26 HN HIS 26 7.263 -0.112 0.406 189 HA HIS 26 HA HIS 26 8.661 -2.493 1.304 190 HB2 HIS 26 HB2 HIS 26 6.714 -1.969 -0.937 191 HB3 HIS 26 HB1 HIS 26 7.560 -3.505 -0.771 192 HD1 HIS 26 HD1 HIS 26 7.178 -4.647 1.740 193 HD2 HIS 26 HD2 HIS 26 4.354 -1.906 0.356 194 HE1 HIS 26 HE1 HIS 26 5.082 -5.028 3.100 195 H THR 27 HN THR 27 9.043 0.034 -1.051 196 HA THR 27 HA THR 27 11.099 -1.477 -2.469 197 HB THR 27 HB THR 27 11.243 0.577 -3.920 198 HG1 THR 27 HG1 THR 27 10.323 2.290 -3.075 199 HG21 THR 27 HG21 THR 27 9.136 0.137 -5.089 200 HG22 THR 27 HG22 THR 27 8.524 -0.716 -3.673 201 HG23 THR 27 HG23 THR 27 9.898 -1.365 -4.565 202 H ALA 28 HN ALA 28 10.971 0.167 0.283 203 HA ALA 28 HA ALA 28 12.507 0.987 1.722 204 HB1 ALA 28 HB1 ALA 28 14.887 0.822 1.262 205 HB2 ALA 28 HB2 ALA 28 14.546 0.434 -0.425 206 HB3 ALA 28 HB3 ALA 28 14.060 -0.682 0.851 207 H GLN 29 HN GLN 29 13.362 2.966 2.274 208 HA GLN 29 HA GLN 29 13.697 4.963 0.180 209 HB2 GLN 29 HB2 GLN 29 12.252 6.561 1.494 210 HB3 GLN 29 HB1 GLN 29 11.395 5.271 0.664 211 HG2 GLN 29 HG2 GLN 29 11.319 4.024 2.811 212 HG3 GLN 29 HG1 GLN 29 12.030 5.431 3.600 213 HE21 GLN 29 HE21 GLN 29 9.217 4.134 2.046 214 HE22 GLN 29 HE22 GLN 29 8.108 5.367 2.555 Start of MODEL 15 1 H1 HIS 1 HT1 HIS 1 -15.303 -0.908 -1.199 2 H2 HIS 1 HT2 HIS 1 -15.357 0.770 -0.982 3 H3 HIS 1 HT3 HIS 1 -16.691 -0.185 -0.548 4 HA HIS 1 HA HIS 1 -15.463 0.501 1.401 5 HB2 HIS 1 HB2 HIS 1 -16.599 -1.669 1.470 6 HB3 HIS 1 HB1 HIS 1 -15.189 -2.451 0.765 7 HD1 HIS 1 HD1 HIS 1 -14.283 -3.882 2.568 8 HD2 HIS 1 HD2 HIS 1 -15.296 -0.085 3.958 9 HE1 HIS 1 HE1 HIS 1 -13.512 -3.805 4.963 10 HE2 HIS 1 HE2 HIS 1 -14.258 -1.559 5.826 11 H ILE 2 HN ILE 2 -13.458 -1.655 -0.638 12 HA ILE 2 HA ILE 2 -11.101 -0.192 0.334 13 HB ILE 2 HB ILE 2 -9.843 -2.404 0.140 14 HG12 ILE 2 HG12 ILE 2 -12.665 -3.495 0.342 15 HG13 ILE 2 HG11 ILE 2 -11.591 -3.670 -1.047 16 HG21 ILE 2 HG21 ILE 2 -10.439 -3.068 2.423 17 HG22 ILE 2 HG22 ILE 2 -11.883 -2.060 2.331 18 HG23 ILE 2 HG23 ILE 2 -10.283 -1.319 2.261 19 HD11 ILE 2 HD11 ILE 2 -11.119 -4.809 1.703 20 HD12 ILE 2 HD12 ILE 2 -10.055 -4.992 0.308 21 HD13 ILE 2 HD13 ILE 2 -11.671 -5.701 0.283 22 H LEU 3 HN LEU 3 -10.242 0.824 -1.332 23 HA LEU 3 HA LEU 3 -10.845 -0.104 -4.020 24 HB2 LEU 3 HB2 LEU 3 -11.261 2.221 -3.524 25 HB3 LEU 3 HB1 LEU 3 -9.601 2.445 -3.009 26 HG LEU 3 HG LEU 3 -8.788 2.237 -5.250 27 HD11 LEU 3 HD11 LEU 3 -10.186 0.450 -6.052 28 HD12 LEU 3 HD12 LEU 3 -10.311 1.830 -7.148 29 HD13 LEU 3 HD13 LEU 3 -11.608 1.494 -6.002 30 HD21 LEU 3 HD21 LEU 3 -11.270 3.949 -5.199 31 HD22 LEU 3 HD22 LEU 3 -9.946 4.098 -6.354 32 HD23 LEU 3 HD23 LEU 3 -9.664 4.424 -4.642 33 H TYR 4 HN TYR 4 -7.853 1.186 -2.495 34 HA TYR 4 HA TYR 4 -6.395 -0.233 -4.588 35 HB2 TYR 4 HB2 TYR 4 -5.634 2.024 -2.752 36 HB3 TYR 4 HB1 TYR 4 -4.424 1.126 -3.667 37 HD1 TYR 4 HD1 TYR 4 -4.754 0.941 -6.189 38 HD2 TYR 4 HD2 TYR 4 -6.779 3.801 -3.784 39 HE1 TYR 4 HE1 TYR 4 -5.212 2.282 -8.192 40 HE2 TYR 4 HE2 TYR 4 -7.241 5.160 -5.782 41 HH TYR 4 HH TYR 4 -6.320 5.491 -8.058 42 H ALA 5 HN ALA 5 -4.627 -1.597 -4.154 43 HA ALA 5 HA ALA 5 -4.399 -2.543 -1.405 44 HB1 ALA 5 HB1 ALA 5 -5.036 -4.343 -3.738 45 HB2 ALA 5 HB2 ALA 5 -6.127 -3.925 -2.417 46 HB3 ALA 5 HB3 ALA 5 -4.675 -4.874 -2.096 47 H CYS 6 HN CYS 6 -2.492 -3.439 -0.872 48 HA CYS 6 HA CYS 6 -0.328 -3.194 -2.827 49 HB2 CYS 6 HB2 CYS 6 -0.157 -2.089 -0.578 50 HB3 CYS 6 HB1 CYS 6 -0.160 -3.695 0.148 51 H ASP 7 HN ASP 7 -0.219 -5.022 -4.000 52 HA ASP 7 HA ASP 7 -1.106 -7.551 -3.100 53 HB2 ASP 7 HB2 ASP 7 -1.065 -6.776 -5.480 54 HB3 ASP 7 HB1 ASP 7 0.687 -6.949 -5.460 55 H SER 8 HN SER 8 0.211 -9.525 -3.148 56 HA SER 8 HA SER 8 1.994 -10.854 -2.712 57 HB2 SER 8 HB2 SER 8 3.685 -8.353 -2.479 58 HB3 SER 8 HB1 SER 8 4.264 -10.015 -2.657 59 HG SER 8 HG SER 8 2.488 -9.281 -4.612 60 H CYS 9 HN CYS 9 1.905 -7.909 -0.730 61 HA CYS 9 HA CYS 9 2.332 -9.553 1.647 62 HB2 CYS 9 HB2 CYS 9 1.829 -6.851 2.352 63 HB3 CYS 9 HB1 CYS 9 3.371 -7.712 2.388 64 H GLY 10 HN GLY 10 -0.088 -7.462 0.137 65 HA2 GLY 10 HA2 GLY 10 -2.367 -7.991 0.060 66 HA3 GLY 10 HA1 GLY 10 -2.135 -9.092 1.407 67 H ASP 11 HN ASP 11 -1.977 -5.584 0.716 68 HA ASP 11 HA ASP 11 -3.469 -5.189 3.227 69 HB2 ASP 11 HB2 ASP 11 -1.109 -3.671 2.176 70 HB3 ASP 11 HB1 ASP 11 -2.287 -2.863 3.205 71 H LYS 12 HN LYS 12 -5.185 -3.826 3.184 72 HA LYS 12 HA LYS 12 -5.948 -2.846 0.511 73 HB2 LYS 12 HB2 LYS 12 -7.774 -3.439 2.843 74 HB3 LYS 12 HB1 LYS 12 -8.247 -3.107 1.184 75 HG2 LYS 12 HG2 LYS 12 -6.762 -5.540 2.153 76 HG3 LYS 12 HG1 LYS 12 -8.462 -5.465 1.694 77 HD2 LYS 12 HD2 LYS 12 -7.798 -4.843 -0.592 78 HD3 LYS 12 HD1 LYS 12 -6.101 -4.975 -0.120 79 HE2 LYS 12 HE2 LYS 12 -6.493 -7.345 0.467 80 HE3 LYS 12 HE1 LYS 12 -8.151 -7.187 -0.108 81 HZ1 LYS 12 HZ1 LYS 12 -5.682 -6.887 -1.732 82 HZ2 LYS 12 HZ2 LYS 12 -7.252 -6.610 -2.310 83 HZ3 LYS 12 HZ3 LYS 12 -6.793 -8.167 -1.806 84 H PHE 13 HN PHE 13 -5.680 -0.718 0.302 85 HA PHE 13 HA PHE 13 -5.878 0.957 2.702 86 HB2 PHE 13 HB2 PHE 13 -4.449 1.342 0.084 87 HB3 PHE 13 HB1 PHE 13 -4.718 2.676 1.211 88 HD1 PHE 13 HD1 PHE 13 -3.481 2.851 3.229 89 HD2 PHE 13 HD2 PHE 13 -3.029 -0.548 0.715 90 HE1 PHE 13 HE1 PHE 13 -1.467 2.197 4.482 91 HE2 PHE 13 HE2 PHE 13 -1.017 -1.213 1.965 92 HZ PHE 13 HZ PHE 13 -0.260 0.137 3.881 93 H LEU 14 HN LEU 14 -7.166 2.672 2.853 94 HA LEU 14 HA LEU 14 -9.401 2.850 1.009 95 HB2 LEU 14 HB2 LEU 14 -8.889 4.536 3.459 96 HB3 LEU 14 HB1 LEU 14 -10.422 4.251 2.658 97 HG LEU 14 HG LEU 14 -8.841 2.170 4.171 98 HD11 LEU 14 HD11 LEU 14 -9.744 3.849 5.668 99 HD12 LEU 14 HD12 LEU 14 -10.640 2.339 5.828 100 HD13 LEU 14 HD13 LEU 14 -11.334 3.685 4.926 101 HD21 LEU 14 HD21 LEU 14 -11.605 2.052 2.977 102 HD22 LEU 14 HD22 LEU 14 -10.821 0.784 3.919 103 HD23 LEU 14 HD23 LEU 14 -10.176 1.239 2.343 104 H ASP 15 HN ASP 15 -6.389 4.118 1.167 105 HA ASP 15 HA ASP 15 -7.114 6.523 -0.351 106 HB2 ASP 15 HB2 ASP 15 -6.621 7.271 1.918 107 HB3 ASP 15 HB1 ASP 15 -5.122 6.349 1.927 108 H ALA 16 HN ALA 16 -5.354 7.236 -1.809 109 HA ALA 16 HA ALA 16 -4.123 4.798 -2.881 110 HB1 ALA 16 HB1 ALA 16 -3.894 6.064 -4.966 111 HB2 ALA 16 HB2 ALA 16 -4.543 7.497 -4.169 112 HB3 ALA 16 HB3 ALA 16 -5.563 6.076 -4.395 113 H ASN 17 HN ASN 17 -3.464 8.094 -1.996 114 HA ASN 17 HA ASN 17 -0.738 8.252 -2.438 115 HB2 ASN 17 HB2 ASN 17 -2.052 10.166 -1.821 116 HB3 ASN 17 HB1 ASN 17 -2.501 9.423 -0.292 117 HD21 ASN 17 HD21 ASN 17 -1.076 9.483 1.419 118 HD22 ASN 17 HD22 ASN 17 0.373 10.423 1.405 119 H SER 18 HN SER 18 -2.495 7.081 0.399 120 HA SER 18 HA SER 18 -0.195 6.417 1.932 121 HB2 SER 18 HB2 SER 18 -2.981 5.257 2.167 122 HB3 SER 18 HB1 SER 18 -1.747 5.317 3.425 123 HG SER 18 HG SER 18 -3.063 7.536 2.213 124 H LEU 19 HN LEU 19 -2.018 4.742 -0.508 125 HA LEU 19 HA LEU 19 -0.917 2.153 -0.013 126 HB2 LEU 19 HB2 LEU 19 -3.031 2.535 -1.239 127 HB3 LEU 19 HB1 LEU 19 -2.132 3.317 -2.522 128 HG LEU 19 HG LEU 19 -2.914 0.871 -2.809 129 HD11 LEU 19 HD11 LEU 19 -1.016 0.337 -4.213 130 HD12 LEU 19 HD12 LEU 19 -0.076 1.616 -3.444 131 HD13 LEU 19 HD13 LEU 19 -1.496 2.023 -4.408 132 HD21 LEU 19 HD21 LEU 19 -0.419 0.444 -1.187 133 HD22 LEU 19 HD22 LEU 19 -1.278 -0.803 -2.089 134 HD23 LEU 19 HD23 LEU 19 -2.058 -0.009 -0.720 135 H ALA 20 HN ALA 20 -0.365 4.557 -2.557 136 HA ALA 20 HA ALA 20 1.904 3.455 -3.709 137 HB1 ALA 20 HB1 ALA 20 1.262 6.392 -3.412 138 HB2 ALA 20 HB2 ALA 20 0.655 5.323 -4.676 139 HB3 ALA 20 HB3 ALA 20 2.379 5.682 -4.579 140 H GLN 21 HN GLN 21 1.725 5.669 -0.902 141 HA GLN 21 HA GLN 21 4.545 5.874 -0.612 142 HB2 GLN 21 HB2 GLN 21 4.155 7.019 1.371 143 HB3 GLN 21 HB1 GLN 21 2.666 7.312 0.487 144 HG2 GLN 21 HG2 GLN 21 1.504 5.653 1.754 145 HG3 GLN 21 HG1 GLN 21 3.001 5.126 2.523 146 HE21 GLN 21 HE21 GLN 21 3.945 6.441 4.101 147 HE22 GLN 21 HE22 GLN 21 3.042 7.687 4.916 148 H HIS 22 HN HIS 22 2.212 3.502 0.278 149 HA HIS 22 HA HIS 22 3.817 2.155 2.224 150 HB2 HIS 22 HB2 HIS 22 1.461 1.899 2.429 151 HB3 HIS 22 HB1 HIS 22 1.292 1.418 0.739 152 HD1 HIS 22 HD1 HIS 22 2.342 0.064 4.101 153 HD2 HIS 22 HD2 HIS 22 1.759 -1.214 0.186 154 HE1 HIS 22 HE1 HIS 22 2.496 -2.459 4.146 155 H VAL 23 HN VAL 23 3.135 1.708 -1.233 156 HA VAL 23 HA VAL 23 4.843 -0.559 -1.454 157 HB VAL 23 HB VAL 23 4.920 0.672 -3.960 158 HG11 VAL 23 HG11 VAL 23 3.386 -1.110 -4.599 159 HG12 VAL 23 HG12 VAL 23 2.984 -1.382 -2.903 160 HG13 VAL 23 HG13 VAL 23 4.617 -1.711 -3.488 161 HG21 VAL 23 HG21 VAL 23 3.255 2.288 -3.230 162 HG22 VAL 23 HG22 VAL 23 2.189 0.969 -2.741 163 HG23 VAL 23 HG23 VAL 23 2.594 1.193 -4.444 164 H ARG 24 HN ARG 24 5.373 2.809 -1.165 165 HA ARG 24 HA ARG 24 8.098 2.810 -2.037 166 HB2 ARG 24 HB2 ARG 24 6.681 4.680 -0.137 167 HB3 ARG 24 HB1 ARG 24 8.294 4.934 -0.788 168 HG2 ARG 24 HG2 ARG 24 7.306 4.954 -3.073 169 HG3 ARG 24 HG1 ARG 24 5.709 4.899 -2.324 170 HD2 ARG 24 HD2 ARG 24 6.227 7.186 -2.839 171 HD3 ARG 24 HD1 ARG 24 6.286 6.980 -1.089 172 HE ARG 24 HE ARG 24 8.843 6.667 -2.379 173 HH11 ARG 24 HH11 ARG 24 6.597 8.941 -0.961 174 HH12 ARG 24 HH12 ARG 24 7.798 10.157 -0.655 175 HH21 ARG 24 HH21 ARG 24 10.440 8.257 -1.988 176 HH22 ARG 24 HH22 ARG 24 9.993 9.765 -1.245 177 H ILE 25 HN ILE 25 6.469 2.468 1.142 178 HA ILE 25 HA ILE 25 8.839 2.358 2.618 179 HB ILE 25 HB ILE 25 7.670 1.447 4.457 180 HG12 ILE 25 HG12 ILE 25 5.397 0.675 2.614 181 HG13 ILE 25 HG11 ILE 25 6.628 -0.443 3.190 182 HG21 ILE 25 HG21 ILE 25 5.794 3.167 2.856 183 HG22 ILE 25 HG22 ILE 25 7.060 3.717 3.953 184 HG23 ILE 25 HG23 ILE 25 5.659 2.854 4.585 185 HD11 ILE 25 HD11 ILE 25 4.597 -0.649 4.477 186 HD12 ILE 25 HD12 ILE 25 4.668 1.063 4.900 187 HD13 ILE 25 HD13 ILE 25 5.911 -0.042 5.486 188 H HIS 26 HN HIS 26 7.567 0.117 0.423 189 HA HIS 26 HA HIS 26 8.872 -2.192 1.543 190 HB2 HIS 26 HB2 HIS 26 7.381 -1.713 -1.021 191 HB3 HIS 26 HB1 HIS 26 8.241 -3.220 -0.716 192 HD1 HIS 26 HD1 HIS 26 7.511 -4.174 1.907 193 HD2 HIS 26 HD2 HIS 26 4.798 -1.954 -0.345 194 HE1 HIS 26 HE1 HIS 26 5.216 -4.676 2.853 195 H THR 27 HN THR 27 10.063 0.468 0.018 196 HA THR 27 HA THR 27 12.140 -0.736 -1.523 197 HB THR 27 HB THR 27 12.331 1.915 -0.077 198 HG1 THR 27 HG1 THR 27 10.527 2.227 -1.238 199 HG21 THR 27 HG21 THR 27 13.572 0.888 -2.635 200 HG22 THR 27 HG22 THR 27 14.403 1.123 -1.097 201 HG23 THR 27 HG23 THR 27 13.774 2.513 -1.981 202 H ALA 28 HN ALA 28 11.776 0.304 1.824 203 HA ALA 28 HA ALA 28 14.344 -0.785 2.606 204 HB1 ALA 28 HB1 ALA 28 13.732 -0.060 4.854 205 HB2 ALA 28 HB2 ALA 28 12.103 0.327 4.299 206 HB3 ALA 28 HB3 ALA 28 13.483 1.243 3.692 207 H GLN 29 HN GLN 29 13.687 -2.892 1.677 208 HA GLN 29 HA GLN 29 11.733 -4.466 3.081 209 HB2 GLN 29 HB2 GLN 29 12.157 -4.817 0.686 210 HB3 GLN 29 HB1 GLN 29 13.825 -5.250 1.036 211 HG2 GLN 29 HG2 GLN 29 12.580 -7.246 0.637 212 HG3 GLN 29 HG1 GLN 29 13.009 -7.180 2.344 213 HE21 GLN 29 HE21 GLN 29 10.421 -5.306 0.890 214 HE22 GLN 29 HE22 GLN 29 9.123 -6.140 1.680 Start of MODEL 16 1 H1 HIS 1 HT1 HIS 1 -11.895 3.805 -1.118 2 H2 HIS 1 HT2 HIS 1 -13.244 4.621 -0.494 3 H3 HIS 1 HT3 HIS 1 -13.453 3.378 -1.631 4 HA HIS 1 HA HIS 1 -12.342 3.031 1.093 5 HB2 HIS 1 HB2 HIS 1 -14.782 3.610 1.015 6 HB3 HIS 1 HB1 HIS 1 -15.045 2.190 0.009 7 HD1 HIS 1 HD1 HIS 1 -15.875 0.247 1.302 8 HD2 HIS 1 HD2 HIS 1 -13.440 2.714 3.608 9 HE1 HIS 1 HE1 HIS 1 -15.838 -0.782 3.598 10 HE2 HIS 1 HE2 HIS 1 -14.455 0.789 5.007 11 H ILE 2 HN ILE 2 -11.036 1.366 1.159 12 HA ILE 2 HA ILE 2 -9.864 -0.489 0.593 13 HB ILE 2 HB ILE 2 -11.129 -2.584 0.606 14 HG12 ILE 2 HG12 ILE 2 -13.618 -0.856 0.667 15 HG13 ILE 2 HG11 ILE 2 -13.090 -1.816 -0.719 16 HG21 ILE 2 HG21 ILE 2 -10.571 -1.572 2.708 17 HG22 ILE 2 HG22 ILE 2 -12.180 -2.285 2.827 18 HG23 ILE 2 HG23 ILE 2 -12.001 -0.542 2.640 19 HD11 ILE 2 HD11 ILE 2 -13.365 -3.851 0.582 20 HD12 ILE 2 HD12 ILE 2 -14.860 -2.919 0.530 21 HD13 ILE 2 HD13 ILE 2 -13.860 -2.901 1.983 22 H LEU 3 HN LEU 3 -10.170 1.120 -1.652 23 HA LEU 3 HA LEU 3 -10.915 -0.633 -3.855 24 HB2 LEU 3 HB2 LEU 3 -11.473 1.858 -3.687 25 HB3 LEU 3 HB1 LEU 3 -9.781 2.160 -4.018 26 HG LEU 3 HG LEU 3 -11.519 0.585 -5.918 27 HD11 LEU 3 HD11 LEU 3 -11.010 3.556 -5.907 28 HD12 LEU 3 HD12 LEU 3 -12.550 2.772 -5.555 29 HD13 LEU 3 HD13 LEU 3 -11.847 2.651 -7.167 30 HD21 LEU 3 HD21 LEU 3 -9.840 1.290 -7.558 31 HD22 LEU 3 HD22 LEU 3 -9.105 0.385 -6.236 32 HD23 LEU 3 HD23 LEU 3 -8.958 2.140 -6.289 33 H TYR 4 HN TYR 4 -8.075 0.867 -2.417 34 HA TYR 4 HA TYR 4 -6.392 -0.182 -4.559 35 HB2 TYR 4 HB2 TYR 4 -5.770 1.736 -2.307 36 HB3 TYR 4 HB1 TYR 4 -4.623 1.219 -3.541 37 HD1 TYR 4 HD1 TYR 4 -5.093 1.762 -5.964 38 HD2 TYR 4 HD2 TYR 4 -7.334 3.428 -2.756 39 HE1 TYR 4 HE1 TYR 4 -5.859 3.573 -7.443 40 HE2 TYR 4 HE2 TYR 4 -8.105 5.232 -4.222 41 HH TYR 4 HH TYR 4 -7.414 6.370 -6.275 42 H ALA 5 HN ALA 5 -4.632 -1.553 -4.179 43 HA ALA 5 HA ALA 5 -4.495 -2.786 -1.543 44 HB1 ALA 5 HB1 ALA 5 -6.193 -4.057 -2.764 45 HB2 ALA 5 HB2 ALA 5 -4.761 -5.032 -2.436 46 HB3 ALA 5 HB3 ALA 5 -5.027 -4.374 -4.048 47 H CYS 6 HN CYS 6 -2.494 -3.057 -0.964 48 HA CYS 6 HA CYS 6 -0.332 -3.138 -2.887 49 HB2 CYS 6 HB2 CYS 6 -0.146 -1.988 -0.675 50 HB3 CYS 6 HB1 CYS 6 -0.269 -3.563 0.106 51 H ASP 7 HN ASP 7 -0.167 -4.992 -3.986 52 HA ASP 7 HA ASP 7 -1.231 -7.461 -3.084 53 HB2 ASP 7 HB2 ASP 7 -0.410 -8.385 -5.146 54 HB3 ASP 7 HB1 ASP 7 -1.012 -6.765 -5.488 55 H SER 8 HN SER 8 0.052 -9.489 -3.123 56 HA SER 8 HA SER 8 1.750 -10.853 -2.508 57 HB2 SER 8 HB2 SER 8 3.453 -8.359 -2.302 58 HB3 SER 8 HB1 SER 8 4.044 -10.020 -2.202 59 HG SER 8 HG SER 8 2.752 -8.810 -4.444 60 H CYS 9 HN CYS 9 1.675 -7.865 -0.562 61 HA CYS 9 HA CYS 9 1.974 -9.489 1.852 62 HB2 CYS 9 HB2 CYS 9 1.550 -6.744 2.489 63 HB3 CYS 9 HB1 CYS 9 3.051 -7.676 2.610 64 H GLY 10 HN GLY 10 -0.407 -7.758 0.041 65 HA2 GLY 10 HA2 GLY 10 -2.712 -7.987 0.165 66 HA3 GLY 10 HA1 GLY 10 -2.510 -8.933 1.633 67 H ASP 11 HN ASP 11 -1.743 -5.598 0.627 68 HA ASP 11 HA ASP 11 -2.839 -4.707 3.212 69 HB2 ASP 11 HB2 ASP 11 -1.026 -3.119 1.384 70 HB3 ASP 11 HB1 ASP 11 -1.417 -2.786 3.063 71 H LYS 12 HN LYS 12 -4.996 -4.426 2.741 72 HA LYS 12 HA LYS 12 -5.849 -3.029 0.357 73 HB2 LYS 12 HB2 LYS 12 -7.437 -3.883 2.791 74 HB3 LYS 12 HB1 LYS 12 -8.119 -3.289 1.282 75 HG2 LYS 12 HG2 LYS 12 -6.517 -5.819 1.613 76 HG3 LYS 12 HG1 LYS 12 -8.271 -5.715 1.463 77 HD2 LYS 12 HD2 LYS 12 -6.296 -4.783 -0.617 78 HD3 LYS 12 HD1 LYS 12 -7.142 -6.331 -0.651 79 HE2 LYS 12 HE2 LYS 12 -8.481 -3.628 -0.649 80 HE3 LYS 12 HE1 LYS 12 -8.191 -4.602 -2.088 81 HZ1 LYS 12 HZ1 LYS 12 -9.852 -5.427 0.237 82 HZ2 LYS 12 HZ2 LYS 12 -9.596 -6.329 -1.179 83 HZ3 LYS 12 HZ3 LYS 12 -10.451 -4.870 -1.249 84 H PHE 13 HN PHE 13 -5.470 -0.910 0.248 85 HA PHE 13 HA PHE 13 -5.725 0.687 2.689 86 HB2 PHE 13 HB2 PHE 13 -4.186 1.044 0.156 87 HB3 PHE 13 HB1 PHE 13 -4.643 2.472 1.094 88 HD1 PHE 13 HD1 PHE 13 -3.609 2.963 3.171 89 HD2 PHE 13 HD2 PHE 13 -2.708 -0.648 1.121 90 HE1 PHE 13 HE1 PHE 13 -1.670 2.613 4.650 91 HE2 PHE 13 HE2 PHE 13 -0.766 -1.010 2.589 92 HZ PHE 13 HZ PHE 13 -0.303 0.598 4.423 93 H LEU 14 HN LEU 14 -7.033 2.375 2.891 94 HA LEU 14 HA LEU 14 -9.204 2.673 0.989 95 HB2 LEU 14 HB2 LEU 14 -8.648 3.897 3.694 96 HB3 LEU 14 HB1 LEU 14 -10.019 4.356 2.710 97 HG LEU 14 HG LEU 14 -10.861 2.021 2.841 98 HD11 LEU 14 HD11 LEU 14 -8.768 0.848 3.225 99 HD12 LEU 14 HD12 LEU 14 -9.919 0.507 4.518 100 HD13 LEU 14 HD13 LEU 14 -8.595 1.642 4.790 101 HD21 LEU 14 HD21 LEU 14 -11.670 3.729 4.379 102 HD22 LEU 14 HD22 LEU 14 -10.352 3.362 5.493 103 HD23 LEU 14 HD23 LEU 14 -11.594 2.152 5.167 104 H ASP 15 HN ASP 15 -6.182 3.933 1.525 105 HA ASP 15 HA ASP 15 -6.800 6.472 0.163 106 HB2 ASP 15 HB2 ASP 15 -4.542 5.743 2.040 107 HB3 ASP 15 HB1 ASP 15 -4.592 7.235 1.108 108 H ALA 16 HN ALA 16 -5.495 7.085 -1.578 109 HA ALA 16 HA ALA 16 -4.122 4.845 -2.890 110 HB1 ALA 16 HB1 ALA 16 -4.869 7.575 -3.954 111 HB2 ALA 16 HB2 ALA 16 -5.772 6.084 -4.221 112 HB3 ALA 16 HB3 ALA 16 -4.152 6.265 -4.892 113 H ASN 17 HN ASN 17 -3.741 8.138 -1.853 114 HA ASN 17 HA ASN 17 -1.095 8.635 -2.459 115 HB2 ASN 17 HB2 ASN 17 -2.616 10.335 -1.658 116 HB3 ASN 17 HB1 ASN 17 -2.791 9.506 -0.116 117 HD21 ASN 17 HD21 ASN 17 -2.127 11.372 0.991 118 HD22 ASN 17 HD22 ASN 17 -0.471 11.884 1.023 119 H SER 18 HN SER 18 -2.466 7.140 0.454 120 HA SER 18 HA SER 18 0.114 6.670 1.628 121 HB2 SER 18 HB2 SER 18 -2.577 5.510 2.398 122 HB3 SER 18 HB1 SER 18 -1.122 5.535 3.394 123 HG SER 18 HG SER 18 -2.285 7.259 4.057 124 H LEU 19 HN LEU 19 -1.920 4.958 -0.573 125 HA LEU 19 HA LEU 19 -0.920 2.342 -0.044 126 HB2 LEU 19 HB2 LEU 19 -3.051 2.812 -1.223 127 HB3 LEU 19 HB1 LEU 19 -2.140 3.461 -2.569 128 HG LEU 19 HG LEU 19 -3.091 1.046 -2.665 129 HD11 LEU 19 HD11 LEU 19 -1.739 2.027 -4.412 130 HD12 LEU 19 HD12 LEU 19 -1.295 0.341 -4.138 131 HD13 LEU 19 HD13 LEU 19 -0.272 1.636 -3.511 132 HD21 LEU 19 HD21 LEU 19 -2.064 0.331 -0.531 133 HD22 LEU 19 HD22 LEU 19 -0.474 0.504 -1.282 134 HD23 LEU 19 HD23 LEU 19 -1.617 -0.687 -1.902 135 H ALA 20 HN ALA 20 -0.339 4.571 -2.755 136 HA ALA 20 HA ALA 20 1.926 3.307 -3.796 137 HB1 ALA 20 HB1 ALA 20 1.315 6.269 -3.798 138 HB2 ALA 20 HB2 ALA 20 0.710 5.092 -4.966 139 HB3 ALA 20 HB3 ALA 20 2.438 5.437 -4.875 140 H GLN 21 HN GLN 21 1.631 5.575 -1.106 141 HA GLN 21 HA GLN 21 4.402 5.951 -0.682 142 HB2 GLN 21 HB2 GLN 21 3.269 7.558 0.443 143 HB3 GLN 21 HB1 GLN 21 1.852 6.543 0.659 144 HG2 GLN 21 HG2 GLN 21 2.562 6.888 2.791 145 HG3 GLN 21 HG1 GLN 21 3.260 5.321 2.409 146 HE21 GLN 21 HE21 GLN 21 4.104 7.264 4.417 147 HE22 GLN 21 HE22 GLN 21 5.755 7.665 4.026 148 H HIS 22 HN HIS 22 2.073 3.542 0.270 149 HA HIS 22 HA HIS 22 3.684 2.282 2.247 150 HB2 HIS 22 HB2 HIS 22 1.344 1.939 2.417 151 HB3 HIS 22 HB1 HIS 22 1.215 1.444 0.728 152 HD1 HIS 22 HD1 HIS 22 2.265 0.132 4.108 153 HD2 HIS 22 HD2 HIS 22 1.719 -1.179 0.207 154 HE1 HIS 22 HE1 HIS 22 2.415 -2.388 4.181 155 H VAL 23 HN VAL 23 3.101 1.677 -1.211 156 HA VAL 23 HA VAL 23 4.808 -0.589 -1.298 157 HB VAL 23 HB VAL 23 4.984 0.510 -3.847 158 HG11 VAL 23 HG11 VAL 23 3.444 -1.265 -4.450 159 HG12 VAL 23 HG12 VAL 23 2.898 -1.386 -2.776 160 HG13 VAL 23 HG13 VAL 23 4.551 -1.839 -3.201 161 HG21 VAL 23 HG21 VAL 23 2.717 1.120 -4.435 162 HG22 VAL 23 HG22 VAL 23 3.361 2.226 -3.221 163 HG23 VAL 23 HG23 VAL 23 2.224 0.959 -2.749 164 H ARG 24 HN ARG 24 5.384 2.773 -1.106 165 HA ARG 24 HA ARG 24 8.106 2.728 -1.954 166 HB2 ARG 24 HB2 ARG 24 6.644 4.616 -0.117 167 HB3 ARG 24 HB1 ARG 24 8.294 4.859 -0.681 168 HG2 ARG 24 HG2 ARG 24 7.493 4.906 -2.997 169 HG3 ARG 24 HG1 ARG 24 5.837 4.726 -2.415 170 HD2 ARG 24 HD2 ARG 24 5.902 6.836 -1.329 171 HD3 ARG 24 HD1 ARG 24 7.643 6.981 -1.573 172 HE ARG 24 HE ARG 24 5.689 7.035 -3.785 173 HH11 ARG 24 HH11 ARG 24 8.575 8.208 -2.192 174 HH12 ARG 24 HH12 ARG 24 8.986 9.327 -3.459 175 HH21 ARG 24 HH21 ARG 24 6.219 8.498 -5.470 176 HH22 ARG 24 HH22 ARG 24 7.643 9.490 -5.330 177 H ILE 25 HN ILE 25 6.467 2.370 1.196 178 HA ILE 25 HA ILE 25 8.832 2.317 2.692 179 HB ILE 25 HB ILE 25 7.648 1.480 4.550 180 HG12 ILE 25 HG12 ILE 25 5.385 0.605 2.737 181 HG13 ILE 25 HG11 ILE 25 6.630 -0.476 3.344 182 HG21 ILE 25 HG21 ILE 25 5.634 2.868 4.629 183 HG22 ILE 25 HG22 ILE 25 5.724 3.089 2.880 184 HG23 ILE 25 HG23 ILE 25 7.002 3.724 3.918 185 HD11 ILE 25 HD11 ILE 25 5.927 0.005 5.636 186 HD12 ILE 25 HD12 ILE 25 4.618 -0.665 4.661 187 HD13 ILE 25 HD13 ILE 25 4.660 1.063 5.011 188 H HIS 26 HN HIS 26 7.355 -0.044 0.679 189 HA HIS 26 HA HIS 26 8.853 -2.284 1.660 190 HB2 HIS 26 HB2 HIS 26 7.275 -1.860 -0.881 191 HB3 HIS 26 HB1 HIS 26 8.115 -3.363 -0.510 192 HD1 HIS 26 HD1 HIS 26 7.327 -4.254 2.113 193 HD2 HIS 26 HD2 HIS 26 4.697 -1.989 -0.204 194 HE1 HIS 26 HE1 HIS 26 4.992 -4.705 3.013 195 H THR 27 HN THR 27 9.240 0.077 -0.939 196 HA THR 27 HA THR 27 11.480 -1.232 -2.121 197 HB THR 27 HB THR 27 11.823 0.954 -3.317 198 HG1 THR 27 HG1 THR 27 10.263 1.872 -1.363 199 HG21 THR 27 HG21 THR 27 9.782 0.760 -4.665 200 HG22 THR 27 HG22 THR 27 9.041 -0.224 -3.402 201 HG23 THR 27 HG23 THR 27 10.453 -0.823 -4.274 202 H ALA 28 HN ALA 28 11.190 0.371 0.769 203 HA ALA 28 HA ALA 28 13.768 1.632 0.841 204 HB1 ALA 28 HB1 ALA 28 11.942 0.851 3.115 205 HB2 ALA 28 HB2 ALA 28 11.924 2.398 2.267 206 HB3 ALA 28 HB3 ALA 28 13.333 1.929 3.219 207 H GLN 29 HN GLN 29 15.650 0.843 1.649 208 HA GLN 29 HA GLN 29 17.270 -0.655 2.136 209 HB2 GLN 29 HB2 GLN 29 15.057 -2.119 3.587 210 HB3 GLN 29 HB1 GLN 29 16.776 -2.439 3.765 211 HG2 GLN 29 HG2 GLN 29 17.064 -0.111 4.586 212 HG3 GLN 29 HG1 GLN 29 15.310 0.073 4.544 213 HE21 GLN 29 HE21 GLN 29 18.000 -1.406 6.124 214 HE22 GLN 29 HE22 GLN 29 17.142 -1.978 7.517 Start of MODEL 17 1 H1 HIS 1 HT1 HIS 1 -14.227 -4.907 -0.310 2 H2 HIS 1 HT2 HIS 1 -15.754 -4.270 0.037 3 H3 HIS 1 HT3 HIS 1 -14.374 -3.629 0.795 4 HA HIS 1 HA HIS 1 -14.927 -3.518 -2.115 5 HB2 HIS 1 HB2 HIS 1 -16.450 -2.153 -0.605 6 HB3 HIS 1 HB1 HIS 1 -15.022 -1.255 -0.112 7 HD1 HIS 1 HD1 HIS 1 -17.522 -1.549 -2.818 8 HD2 HIS 1 HD2 HIS 1 -13.908 0.410 -2.163 9 HE1 HIS 1 HE1 HIS 1 -17.365 0.214 -4.609 10 HE2 HIS 1 HE2 HIS 1 -15.129 1.321 -4.256 11 H ILE 2 HN ILE 2 -12.763 -4.303 -2.401 12 HA ILE 2 HA ILE 2 -10.574 -2.753 -1.284 13 HB ILE 2 HB ILE 2 -10.480 -5.073 -3.229 14 HG12 ILE 2 HG12 ILE 2 -9.492 -6.196 -1.071 15 HG13 ILE 2 HG11 ILE 2 -10.384 -4.923 -0.232 16 HG21 ILE 2 HG21 ILE 2 -8.104 -5.213 -2.621 17 HG22 ILE 2 HG22 ILE 2 -8.276 -3.748 -1.655 18 HG23 ILE 2 HG23 ILE 2 -8.503 -3.684 -3.404 19 HD11 ILE 2 HD11 ILE 2 -12.450 -5.703 -1.289 20 HD12 ILE 2 HD12 ILE 2 -11.678 -6.958 -0.322 21 HD13 ILE 2 HD13 ILE 2 -11.548 -6.994 -2.080 22 H LEU 3 HN LEU 3 -10.795 -0.735 -2.230 23 HA LEU 3 HA LEU 3 -10.719 -0.582 -5.133 24 HB2 LEU 3 HB2 LEU 3 -10.650 1.979 -4.532 25 HB3 LEU 3 HB1 LEU 3 -12.141 1.062 -4.501 26 HG LEU 3 HG LEU 3 -11.823 0.799 -2.018 27 HD11 LEU 3 HD11 LEU 3 -10.341 2.356 -0.880 28 HD12 LEU 3 HD12 LEU 3 -9.704 2.895 -2.433 29 HD13 LEU 3 HD13 LEU 3 -9.434 1.238 -1.897 30 HD21 LEU 3 HD21 LEU 3 -12.106 3.567 -3.165 31 HD22 LEU 3 HD22 LEU 3 -12.539 3.111 -1.516 32 HD23 LEU 3 HD23 LEU 3 -13.393 2.392 -2.882 33 H TYR 4 HN TYR 4 -8.577 -0.225 -2.424 34 HA TYR 4 HA TYR 4 -6.378 0.069 -4.342 35 HB2 TYR 4 HB2 TYR 4 -6.741 1.615 -1.773 36 HB3 TYR 4 HB1 TYR 4 -5.179 1.450 -2.566 37 HD1 TYR 4 HD1 TYR 4 -5.314 2.004 -5.203 38 HD2 TYR 4 HD2 TYR 4 -7.922 3.545 -2.218 39 HE1 TYR 4 HE1 TYR 4 -5.851 3.897 -6.660 40 HE2 TYR 4 HE2 TYR 4 -8.462 5.453 -3.670 41 HH TYR 4 HH TYR 4 -7.533 5.555 -6.987 42 H ALA 5 HN ALA 5 -4.717 -1.341 -4.000 43 HA ALA 5 HA ALA 5 -4.594 -2.759 -1.439 44 HB1 ALA 5 HB1 ALA 5 -4.694 -4.954 -2.478 45 HB2 ALA 5 HB2 ALA 5 -4.942 -4.212 -4.060 46 HB3 ALA 5 HB3 ALA 5 -6.170 -4.045 -2.806 47 H CYS 6 HN CYS 6 -2.591 -3.141 -0.830 48 HA CYS 6 HA CYS 6 -0.383 -3.021 -2.741 49 HB2 CYS 6 HB2 CYS 6 -0.271 -1.882 -0.511 50 HB3 CYS 6 HB1 CYS 6 -0.318 -3.471 0.246 51 H ASP 7 HN ASP 7 -0.330 -4.908 -3.887 52 HA ASP 7 HA ASP 7 -1.254 -7.375 -2.822 53 HB2 ASP 7 HB2 ASP 7 -1.348 -6.773 -5.237 54 HB3 ASP 7 HB1 ASP 7 0.403 -6.941 -5.312 55 H SER 8 HN SER 8 0.036 -9.381 -2.839 56 HA SER 8 HA SER 8 1.793 -10.703 -2.327 57 HB2 SER 8 HB2 SER 8 3.276 -9.165 -3.613 58 HB3 SER 8 HB1 SER 8 3.531 -8.234 -2.133 59 HG SER 8 HG SER 8 5.134 -9.925 -2.660 60 H CYS 9 HN CYS 9 1.685 -7.682 -0.445 61 HA CYS 9 HA CYS 9 1.990 -9.270 1.992 62 HB2 CYS 9 HB2 CYS 9 1.578 -6.534 2.611 63 HB3 CYS 9 HB1 CYS 9 3.087 -7.454 2.708 64 H GLY 10 HN GLY 10 -0.395 -7.781 0.060 65 HA2 GLY 10 HA2 GLY 10 -2.677 -8.099 0.143 66 HA3 GLY 10 HA1 GLY 10 -2.461 -8.967 1.655 67 H ASP 11 HN ASP 11 -1.483 -5.633 0.908 68 HA ASP 11 HA ASP 11 -2.896 -4.810 3.335 69 HB2 ASP 11 HB2 ASP 11 -1.201 -3.004 1.639 70 HB3 ASP 11 HB1 ASP 11 -1.534 -2.893 3.361 71 H LYS 12 HN LYS 12 -4.961 -4.262 3.035 72 HA LYS 12 HA LYS 12 -5.833 -3.132 0.490 73 HB2 LYS 12 HB2 LYS 12 -7.228 -4.316 2.850 74 HB3 LYS 12 HB1 LYS 12 -8.123 -3.238 1.792 75 HG2 LYS 12 HG2 LYS 12 -8.525 -5.497 1.128 76 HG3 LYS 12 HG1 LYS 12 -7.553 -4.706 -0.110 77 HD2 LYS 12 HD2 LYS 12 -5.558 -5.806 0.695 78 HD3 LYS 12 HD1 LYS 12 -6.455 -6.511 2.044 79 HE2 LYS 12 HE2 LYS 12 -7.836 -7.767 0.485 80 HE3 LYS 12 HE1 LYS 12 -6.990 -7.038 -0.876 81 HZ1 LYS 12 HZ1 LYS 12 -4.996 -8.155 -0.279 82 HZ2 LYS 12 HZ2 LYS 12 -6.231 -9.312 -0.278 83 HZ3 LYS 12 HZ3 LYS 12 -5.652 -8.696 1.189 84 H PHE 13 HN PHE 13 -5.657 -1.019 0.243 85 HA PHE 13 HA PHE 13 -5.977 0.715 2.584 86 HB2 PHE 13 HB2 PHE 13 -4.646 1.168 -0.086 87 HB3 PHE 13 HB1 PHE 13 -4.933 2.464 1.084 88 HD1 PHE 13 HD1 PHE 13 -3.879 2.316 3.336 89 HD2 PHE 13 HD2 PHE 13 -2.828 -0.298 0.146 90 HE1 PHE 13 HE1 PHE 13 -1.798 1.738 4.504 91 HE2 PHE 13 HE2 PHE 13 -0.744 -0.887 1.314 92 HZ PHE 13 HZ PHE 13 -0.230 0.132 3.497 93 H LEU 14 HN LEU 14 -7.340 2.453 2.588 94 HA LEU 14 HA LEU 14 -9.350 2.573 0.453 95 HB2 LEU 14 HB2 LEU 14 -9.335 3.611 3.287 96 HB3 LEU 14 HB1 LEU 14 -10.532 4.115 2.112 97 HG LEU 14 HG LEU 14 -11.507 2.419 3.480 98 HD11 LEU 14 HD11 LEU 14 -12.129 2.328 1.153 99 HD12 LEU 14 HD12 LEU 14 -12.063 0.696 1.820 100 HD13 LEU 14 HD13 LEU 14 -10.752 1.283 0.794 101 HD21 LEU 14 HD21 LEU 14 -10.580 0.179 3.706 102 HD22 LEU 14 HD22 LEU 14 -9.463 1.394 4.329 103 HD23 LEU 14 HD23 LEU 14 -9.172 0.654 2.754 104 H ASP 15 HN ASP 15 -6.478 3.716 0.881 105 HA ASP 15 HA ASP 15 -7.052 6.424 -0.111 106 HB2 ASP 15 HB2 ASP 15 -4.996 5.587 1.939 107 HB3 ASP 15 HB1 ASP 15 -4.887 7.109 1.061 108 H ALA 16 HN ALA 16 -5.487 7.261 -1.568 109 HA ALA 16 HA ALA 16 -4.113 5.135 -3.058 110 HB1 ALA 16 HB1 ALA 16 -3.904 6.801 -4.846 111 HB2 ALA 16 HB2 ALA 16 -4.651 8.013 -3.805 112 HB3 ALA 16 HB3 ALA 16 -5.585 6.617 -4.340 113 H ASN 17 HN ASN 17 -3.662 8.244 -1.573 114 HA ASN 17 HA ASN 17 -0.963 8.699 -1.925 115 HB2 ASN 17 HB2 ASN 17 -2.466 10.332 -0.980 116 HB3 ASN 17 HB1 ASN 17 -2.798 9.291 0.397 117 HD21 ASN 17 HD21 ASN 17 -2.113 10.703 1.956 118 HD22 ASN 17 HD22 ASN 17 -0.458 11.205 2.135 119 H SER 18 HN SER 18 -2.591 6.943 0.683 120 HA SER 18 HA SER 18 -0.152 6.266 2.008 121 HB2 SER 18 HB2 SER 18 -2.250 6.524 3.257 122 HB3 SER 18 HB1 SER 18 -2.944 5.152 2.392 123 HG SER 18 HG SER 18 -0.851 4.102 3.305 124 H LEU 19 HN LEU 19 -1.839 4.930 -0.639 125 HA LEU 19 HA LEU 19 -0.975 2.208 -0.296 126 HB2 LEU 19 HB2 LEU 19 -2.885 3.270 -1.804 127 HB3 LEU 19 HB1 LEU 19 -1.584 3.410 -2.965 128 HG LEU 19 HG LEU 19 -2.774 0.929 -1.816 129 HD11 LEU 19 HD11 LEU 19 -3.186 0.369 -4.136 130 HD12 LEU 19 HD12 LEU 19 -2.373 1.849 -4.643 131 HD13 LEU 19 HD13 LEU 19 -3.885 1.941 -3.741 132 HD21 LEU 19 HD21 LEU 19 -0.389 0.567 -1.762 133 HD22 LEU 19 HD22 LEU 19 -0.248 1.128 -3.428 134 HD23 LEU 19 HD23 LEU 19 -1.110 -0.369 -3.071 135 H ALA 20 HN ALA 20 -0.214 4.662 -2.682 136 HA ALA 20 HA ALA 20 2.025 3.500 -3.814 137 HB1 ALA 20 HB1 ALA 20 2.585 5.719 -4.669 138 HB2 ALA 20 HB2 ALA 20 1.471 6.456 -3.514 139 HB3 ALA 20 HB3 ALA 20 0.854 5.409 -4.794 140 H GLN 21 HN GLN 21 1.927 5.777 -1.046 141 HA GLN 21 HA GLN 21 4.740 5.901 -0.752 142 HB2 GLN 21 HB2 GLN 21 4.390 7.015 1.270 143 HB3 GLN 21 HB1 GLN 21 2.949 7.413 0.343 144 HG2 GLN 21 HG2 GLN 21 1.663 5.779 1.529 145 HG3 GLN 21 HG1 GLN 21 3.110 5.185 2.355 146 HE21 GLN 21 HE21 GLN 21 2.558 8.580 1.781 147 HE22 GLN 21 HE22 GLN 21 2.235 9.015 3.436 148 H HIS 22 HN HIS 22 2.360 3.581 0.181 149 HA HIS 22 HA HIS 22 3.951 2.280 2.172 150 HB2 HIS 22 HB2 HIS 22 1.571 2.112 2.378 151 HB3 HIS 22 HB1 HIS 22 1.414 1.505 0.730 152 HD1 HIS 22 HD1 HIS 22 2.465 0.404 4.185 153 HD2 HIS 22 HD2 HIS 22 1.775 -1.163 0.391 154 HE1 HIS 22 HE1 HIS 22 2.514 -2.111 4.438 155 H VAL 23 HN VAL 23 3.244 1.755 -1.259 156 HA VAL 23 HA VAL 23 4.822 -0.609 -1.433 157 HB VAL 23 HB VAL 23 4.941 0.709 -3.937 158 HG11 VAL 23 HG11 VAL 23 3.165 -1.515 -2.973 159 HG12 VAL 23 HG12 VAL 23 4.801 -1.692 -3.606 160 HG13 VAL 23 HG13 VAL 23 3.501 -1.125 -4.658 161 HG21 VAL 23 HG21 VAL 23 2.557 1.075 -4.408 162 HG22 VAL 23 HG22 VAL 23 3.180 2.203 -3.204 163 HG23 VAL 23 HG23 VAL 23 2.200 0.823 -2.698 164 H ARG 24 HN ARG 24 5.523 2.735 -1.238 165 HA ARG 24 HA ARG 24 8.228 2.597 -2.160 166 HB2 ARG 24 HB2 ARG 24 6.905 4.578 -0.308 167 HB3 ARG 24 HB1 ARG 24 8.505 4.761 -1.012 168 HG2 ARG 24 HG2 ARG 24 7.548 4.818 -3.248 169 HG3 ARG 24 HG1 ARG 24 5.933 4.601 -2.569 170 HD2 ARG 24 HD2 ARG 24 6.247 6.714 -1.303 171 HD3 ARG 24 HD1 ARG 24 7.789 6.936 -2.127 172 HE ARG 24 HE ARG 24 6.090 6.668 -4.183 173 HH11 ARG 24 HH11 ARG 24 6.008 8.662 -1.308 174 HH12 ARG 24 HH12 ARG 24 5.059 9.916 -2.053 175 HH21 ARG 24 HH21 ARG 24 4.867 8.335 -5.174 176 HH22 ARG 24 HH22 ARG 24 4.405 9.723 -4.234 177 H ILE 25 HN ILE 25 6.633 2.442 1.044 178 HA ILE 25 HA ILE 25 9.039 2.278 2.485 179 HB ILE 25 HB ILE 25 7.844 1.588 4.398 180 HG12 ILE 25 HG12 ILE 25 5.500 0.811 2.647 181 HG13 ILE 25 HG11 ILE 25 6.675 -0.326 3.298 182 HG21 ILE 25 HG21 ILE 25 7.349 3.849 3.745 183 HG22 ILE 25 HG22 ILE 25 5.914 3.108 4.459 184 HG23 ILE 25 HG23 ILE 25 6.031 3.296 2.708 185 HD11 ILE 25 HD11 ILE 25 6.022 0.327 5.569 186 HD12 ILE 25 HD12 ILE 25 4.679 -0.335 4.636 187 HD13 ILE 25 HD13 ILE 25 4.803 1.408 4.888 188 H HIS 26 HN HIS 26 7.611 0.021 0.413 189 HA HIS 26 HA HIS 26 8.957 -2.279 1.577 190 HB2 HIS 26 HB2 HIS 26 7.345 -1.956 -0.962 191 HB3 HIS 26 HB1 HIS 26 8.124 -3.462 -0.492 192 HD1 HIS 26 HD1 HIS 26 7.330 -4.120 2.210 193 HD2 HIS 26 HD2 HIS 26 4.768 -1.960 -0.282 194 HE1 HIS 26 HE1 HIS 26 4.991 -4.428 3.137 195 H THR 27 HN THR 27 9.627 0.227 -0.634 196 HA THR 27 HA THR 27 11.699 -1.277 -2.030 197 HB THR 27 HB THR 27 10.887 1.613 -2.389 198 HG1 THR 27 HG1 THR 27 9.634 -0.672 -3.121 199 HG21 THR 27 HG21 THR 27 12.501 -0.239 -4.151 200 HG22 THR 27 HG22 THR 27 13.132 1.121 -3.220 201 HG23 THR 27 HG23 THR 27 12.018 1.408 -4.559 202 H ALA 28 HN ALA 28 11.446 1.787 -0.219 203 HA ALA 28 HA ALA 28 14.346 1.786 0.134 204 HB1 ALA 28 HB1 ALA 28 14.086 4.068 0.894 205 HB2 ALA 28 HB2 ALA 28 12.331 3.898 0.886 206 HB3 ALA 28 HB3 ALA 28 13.228 3.843 -0.632 207 H GLN 29 HN GLN 29 15.327 1.952 2.171 208 HA GLN 29 HA GLN 29 13.709 0.819 4.344 209 HB2 GLN 29 HB2 GLN 29 16.697 0.880 3.897 210 HB3 GLN 29 HB1 GLN 29 15.935 0.269 5.361 211 HG2 GLN 29 HG2 GLN 29 14.798 -1.445 4.091 212 HG3 GLN 29 HG1 GLN 29 15.470 -0.811 2.592 213 HE21 GLN 29 HE21 GLN 29 18.071 -0.260 3.786 214 HE22 GLN 29 HE22 GLN 29 18.846 -1.793 3.976 Start of MODEL 18 1 H1 HIS 1 HT1 HIS 1 -13.319 0.737 0.345 2 H2 HIS 1 HT2 HIS 1 -12.578 1.516 1.652 3 H3 HIS 1 HT3 HIS 1 -14.233 1.181 1.703 4 HA HIS 1 HA HIS 1 -12.991 -0.356 3.081 5 HB2 HIS 1 HB2 HIS 1 -14.221 -1.533 0.587 6 HB3 HIS 1 HB1 HIS 1 -13.718 -2.508 1.959 7 HD1 HIS 1 HD1 HIS 1 -15.222 -2.505 4.038 8 HD2 HIS 1 HD2 HIS 1 -16.551 0.008 0.997 9 HE1 HIS 1 HE1 HIS 1 -17.569 -1.849 4.668 10 HE2 HIS 1 HE2 HIS 1 -18.338 -0.292 2.838 11 H ILE 2 HN ILE 2 -12.404 -1.654 -0.173 12 HA ILE 2 HA ILE 2 -9.573 -1.963 0.561 13 HB ILE 2 HB ILE 2 -9.518 -4.180 -0.457 14 HG12 ILE 2 HG12 ILE 2 -11.481 -3.797 -2.021 15 HG13 ILE 2 HG11 ILE 2 -11.423 -5.375 -1.235 16 HG21 ILE 2 HG21 ILE 2 -9.878 -4.034 1.926 17 HG22 ILE 2 HG22 ILE 2 -10.761 -5.410 1.263 18 HG23 ILE 2 HG23 ILE 2 -11.621 -3.928 1.682 19 HD11 ILE 2 HD11 ILE 2 -13.137 -4.668 0.334 20 HD12 ILE 2 HD12 ILE 2 -13.685 -4.473 -1.331 21 HD13 ILE 2 HD13 ILE 2 -13.169 -3.066 -0.402 22 H LEU 3 HN LEU 3 -10.265 0.141 -0.901 23 HA LEU 3 HA LEU 3 -10.657 -0.150 -3.647 24 HB2 LEU 3 HB2 LEU 3 -10.614 1.943 -1.972 25 HB3 LEU 3 HB1 LEU 3 -9.029 2.141 -2.689 26 HG LEU 3 HG LEU 3 -11.696 2.203 -4.094 27 HD11 LEU 3 HD11 LEU 3 -11.089 4.244 -2.934 28 HD12 LEU 3 HD12 LEU 3 -11.011 4.476 -4.680 29 HD13 LEU 3 HD13 LEU 3 -9.527 4.265 -3.752 30 HD21 LEU 3 HD21 LEU 3 -8.934 2.280 -5.307 31 HD22 LEU 3 HD22 LEU 3 -10.434 2.627 -6.164 32 HD23 LEU 3 HD23 LEU 3 -10.140 1.012 -5.523 33 H TYR 4 HN TYR 4 -7.596 0.740 -2.027 34 HA TYR 4 HA TYR 4 -6.187 -0.280 -4.398 35 HB2 TYR 4 HB2 TYR 4 -5.440 1.900 -2.449 36 HB3 TYR 4 HB1 TYR 4 -4.311 1.228 -3.625 37 HD1 TYR 4 HD1 TYR 4 -5.103 1.258 -6.117 38 HD2 TYR 4 HD2 TYR 4 -6.774 3.677 -3.045 39 HE1 TYR 4 HE1 TYR 4 -5.946 2.826 -7.817 40 HE2 TYR 4 HE2 TYR 4 -7.617 5.249 -4.726 41 HH TYR 4 HH TYR 4 -7.745 4.529 -8.032 42 H ALA 5 HN ALA 5 -5.097 -2.073 -4.168 43 HA ALA 5 HA ALA 5 -4.434 -2.973 -1.450 44 HB1 ALA 5 HB1 ALA 5 -4.745 -4.597 -3.969 45 HB2 ALA 5 HB2 ALA 5 -5.973 -4.404 -2.717 46 HB3 ALA 5 HB3 ALA 5 -4.460 -5.231 -2.348 47 H CYS 6 HN CYS 6 -2.418 -3.158 -0.841 48 HA CYS 6 HA CYS 6 -0.214 -2.781 -2.655 49 HB2 CYS 6 HB2 CYS 6 -0.200 -1.932 -0.322 50 HB3 CYS 6 HB1 CYS 6 -0.224 -3.598 0.262 51 H ASP 7 HN ASP 7 0.713 -4.331 -3.784 52 HA ASP 7 HA ASP 7 -0.295 -6.978 -3.742 53 HB2 ASP 7 HB2 ASP 7 0.449 -5.871 -5.798 54 HB3 ASP 7 HB1 ASP 7 2.096 -5.813 -5.182 55 H SER 8 HN SER 8 0.686 -8.910 -3.263 56 HA SER 8 HA SER 8 2.208 -10.423 -2.531 57 HB2 SER 8 HB2 SER 8 4.035 -8.064 -2.052 58 HB3 SER 8 HB1 SER 8 4.495 -9.758 -1.866 59 HG SER 8 HG SER 8 3.415 -8.737 -4.289 60 H CYS 9 HN CYS 9 1.747 -7.555 -0.510 61 HA CYS 9 HA CYS 9 1.912 -9.287 1.859 62 HB2 CYS 9 HB2 CYS 9 1.516 -6.584 2.624 63 HB3 CYS 9 HB1 CYS 9 2.995 -7.548 2.762 64 H GLY 10 HN GLY 10 -0.297 -7.521 -0.090 65 HA2 GLY 10 HA2 GLY 10 -2.595 -7.711 -0.167 66 HA3 GLY 10 HA1 GLY 10 -2.519 -8.755 1.242 67 H ASP 11 HN ASP 11 -1.348 -5.428 0.906 68 HA ASP 11 HA ASP 11 -2.902 -4.719 3.279 69 HB2 ASP 11 HB2 ASP 11 -1.064 -2.849 1.819 70 HB3 ASP 11 HB1 ASP 11 -1.491 -2.854 3.522 71 H LYS 12 HN LYS 12 -4.925 -4.038 2.907 72 HA LYS 12 HA LYS 12 -5.481 -2.645 0.387 73 HB2 LYS 12 HB2 LYS 12 -7.217 -4.173 2.296 74 HB3 LYS 12 HB1 LYS 12 -7.927 -3.033 1.160 75 HG2 LYS 12 HG2 LYS 12 -8.060 -5.163 0.161 76 HG3 LYS 12 HG1 LYS 12 -6.763 -4.308 -0.669 77 HD2 LYS 12 HD2 LYS 12 -5.123 -5.482 0.762 78 HD3 LYS 12 HD1 LYS 12 -6.452 -6.389 1.492 79 HE2 LYS 12 HE2 LYS 12 -5.649 -6.413 -1.415 80 HE3 LYS 12 HE1 LYS 12 -5.347 -7.694 -0.243 81 HZ1 LYS 12 HZ1 LYS 12 -7.262 -8.188 -1.631 82 HZ2 LYS 12 HZ2 LYS 12 -8.025 -6.762 -1.135 83 HZ3 LYS 12 HZ3 LYS 12 -7.734 -8.004 -0.013 84 H PHE 13 HN PHE 13 -5.238 -0.546 0.542 85 HA PHE 13 HA PHE 13 -6.181 0.867 2.941 86 HB2 PHE 13 HB2 PHE 13 -4.376 1.739 0.676 87 HB3 PHE 13 HB1 PHE 13 -4.931 2.813 1.960 88 HD1 PHE 13 HD1 PHE 13 -3.903 2.811 4.087 89 HD2 PHE 13 HD2 PHE 13 -2.908 -0.183 1.234 90 HE1 PHE 13 HE1 PHE 13 -2.001 2.116 5.485 91 HE2 PHE 13 HE2 PHE 13 -1.004 -0.882 2.625 92 HZ PHE 13 HZ PHE 13 -0.549 0.264 4.752 93 H LEU 14 HN LEU 14 -7.501 2.723 2.728 94 HA LEU 14 HA LEU 14 -9.390 2.564 0.539 95 HB2 LEU 14 HB2 LEU 14 -9.305 4.298 3.008 96 HB3 LEU 14 HB1 LEU 14 -10.564 4.400 1.797 97 HG LEU 14 HG LEU 14 -11.003 1.922 2.294 98 HD11 LEU 14 HD11 LEU 14 -8.961 1.456 3.537 99 HD12 LEU 14 HD12 LEU 14 -10.382 1.183 4.545 100 HD13 LEU 14 HD13 LEU 14 -9.417 2.645 4.757 101 HD21 LEU 14 HD21 LEU 14 -11.558 4.026 4.378 102 HD22 LEU 14 HD22 LEU 14 -12.423 2.499 4.205 103 HD23 LEU 14 HD23 LEU 14 -12.512 3.714 2.928 104 H ASP 15 HN ASP 15 -6.653 4.390 1.442 105 HA ASP 15 HA ASP 15 -7.241 6.480 -0.540 106 HB2 ASP 15 HB2 ASP 15 -5.197 6.379 1.695 107 HB3 ASP 15 HB1 ASP 15 -5.286 7.670 0.504 108 H ALA 16 HN ALA 16 -5.531 7.109 -1.996 109 HA ALA 16 HA ALA 16 -3.970 4.788 -2.878 110 HB1 ALA 16 HB1 ALA 16 -4.408 7.478 -4.186 111 HB2 ALA 16 HB2 ALA 16 -5.275 5.992 -4.574 112 HB3 ALA 16 HB3 ALA 16 -3.544 6.116 -4.901 113 H ASN 17 HN ASN 17 -3.762 7.945 -1.562 114 HA ASN 17 HA ASN 17 -1.096 8.606 -1.895 115 HB2 ASN 17 HB2 ASN 17 -3.046 9.980 -0.986 116 HB3 ASN 17 HB1 ASN 17 -2.743 9.202 0.563 117 HD21 ASN 17 HD21 ASN 17 -2.278 11.235 1.489 118 HD22 ASN 17 HD22 ASN 17 -0.765 12.025 1.196 119 H SER 18 HN SER 18 -2.649 6.875 0.783 120 HA SER 18 HA SER 18 -0.159 6.408 2.141 121 HB2 SER 18 HB2 SER 18 -2.835 5.092 2.670 122 HB3 SER 18 HB1 SER 18 -1.494 5.290 3.799 123 HG SER 18 HG SER 18 -3.412 6.838 3.822 124 H LEU 19 HN LEU 19 -1.966 4.798 -0.289 125 HA LEU 19 HA LEU 19 -0.931 2.170 0.235 126 HB2 LEU 19 HB2 LEU 19 -3.101 2.565 -0.889 127 HB3 LEU 19 HB1 LEU 19 -2.254 3.297 -2.234 128 HG LEU 19 HG LEU 19 -3.090 0.848 -2.397 129 HD11 LEU 19 HD11 LEU 19 -1.257 0.263 -3.899 130 HD12 LEU 19 HD12 LEU 19 -0.308 1.601 -3.251 131 HD13 LEU 19 HD13 LEU 19 -1.799 1.922 -4.138 132 HD21 LEU 19 HD21 LEU 19 -1.407 -0.809 -1.749 133 HD22 LEU 19 HD22 LEU 19 -2.097 0.022 -0.354 134 HD23 LEU 19 HD23 LEU 19 -0.490 0.457 -0.935 135 H ALA 20 HN ALA 20 -0.487 4.454 -2.447 136 HA ALA 20 HA ALA 20 1.649 3.185 -3.682 137 HB1 ALA 20 HB1 ALA 20 0.401 4.997 -4.726 138 HB2 ALA 20 HB2 ALA 20 2.129 5.350 -4.735 139 HB3 ALA 20 HB3 ALA 20 1.070 6.148 -3.571 140 H GLN 21 HN GLN 21 1.742 5.578 -1.025 141 HA GLN 21 HA GLN 21 4.582 5.757 -1.009 142 HB2 GLN 21 HB2 GLN 21 4.393 6.997 0.963 143 HB3 GLN 21 HB1 GLN 21 2.884 7.337 0.126 144 HG2 GLN 21 HG2 GLN 21 1.658 5.918 1.543 145 HG3 GLN 21 HG1 GLN 21 3.126 5.183 2.197 146 HE21 GLN 21 HE21 GLN 21 0.933 6.440 3.612 147 HE22 GLN 21 HE22 GLN 21 1.617 7.754 4.528 148 H HIS 22 HN HIS 22 2.311 3.490 0.237 149 HA HIS 22 HA HIS 22 4.040 2.307 2.189 150 HB2 HIS 22 HB2 HIS 22 1.703 2.140 2.604 151 HB3 HIS 22 HB1 HIS 22 1.386 1.511 0.985 152 HD1 HIS 22 HD1 HIS 22 2.666 0.428 4.372 153 HD2 HIS 22 HD2 HIS 22 1.709 -1.178 0.661 154 HE1 HIS 22 HE1 HIS 22 2.737 -2.085 4.642 155 H VAL 23 HN VAL 23 3.019 1.493 -1.117 156 HA VAL 23 HA VAL 23 4.575 -0.855 -1.321 157 HB VAL 23 HB VAL 23 4.588 0.348 -3.871 158 HG11 VAL 23 HG11 VAL 23 4.339 -2.028 -3.387 159 HG12 VAL 23 HG12 VAL 23 3.039 -1.442 -4.423 160 HG13 VAL 23 HG13 VAL 23 2.739 -1.718 -2.708 161 HG21 VAL 23 HG21 VAL 23 2.225 0.831 -4.227 162 HG22 VAL 23 HG22 VAL 23 2.958 1.960 -3.090 163 HG23 VAL 23 HG23 VAL 23 1.935 0.648 -2.498 164 H ARG 24 HN ARG 24 5.371 2.456 -1.259 165 HA ARG 24 HA ARG 24 8.010 2.164 -2.371 166 HB2 ARG 24 HB2 ARG 24 6.768 4.391 -0.757 167 HB3 ARG 24 HB1 ARG 24 8.353 4.465 -1.521 168 HG2 ARG 24 HG2 ARG 24 7.357 4.248 -3.713 169 HG3 ARG 24 HG1 ARG 24 5.756 4.078 -2.994 170 HD2 ARG 24 HD2 ARG 24 6.051 6.333 -3.799 171 HD3 ARG 24 HD1 ARG 24 5.974 6.334 -2.038 172 HE ARG 24 HE ARG 24 8.611 6.320 -3.319 173 HH11 ARG 24 HH11 ARG 24 6.137 8.044 -1.540 174 HH12 ARG 24 HH12 ARG 24 7.194 9.335 -1.061 175 HH21 ARG 24 HH21 ARG 24 10.011 8.030 -2.669 176 HH22 ARG 24 HH22 ARG 24 9.374 9.336 -1.711 177 H ILE 25 HN ILE 25 6.568 2.364 0.903 178 HA ILE 25 HA ILE 25 8.995 2.508 2.274 179 HB ILE 25 HB ILE 25 7.917 1.835 4.280 180 HG12 ILE 25 HG12 ILE 25 5.527 0.848 2.711 181 HG13 ILE 25 HG11 ILE 25 6.827 -0.215 3.235 182 HG21 ILE 25 HG21 ILE 25 7.249 4.014 3.481 183 HG22 ILE 25 HG22 ILE 25 5.904 3.236 4.316 184 HG23 ILE 25 HG23 ILE 25 5.932 3.298 2.553 185 HD11 ILE 25 HD11 ILE 25 4.980 1.382 4.987 186 HD12 ILE 25 HD12 ILE 25 6.356 0.446 5.574 187 HD13 ILE 25 HD13 ILE 25 5.009 -0.372 4.776 188 H HIS 26 HN HIS 26 7.655 -0.097 0.546 189 HA HIS 26 HA HIS 26 8.718 -2.238 2.087 190 HB2 HIS 26 HB2 HIS 26 7.477 -2.047 -0.627 191 HB3 HIS 26 HB1 HIS 26 8.249 -3.544 -0.104 192 HD1 HIS 26 HD1 HIS 26 7.312 -4.355 2.419 193 HD2 HIS 26 HD2 HIS 26 4.877 -1.926 0.046 194 HE1 HIS 26 HE1 HIS 26 4.966 -4.550 3.356 195 H THR 27 HN THR 27 10.377 -0.047 0.221 196 HA THR 27 HA THR 27 12.347 -2.062 -0.588 197 HB THR 27 HB THR 27 11.570 -0.328 -2.260 198 HG1 THR 27 HG1 THR 27 13.725 -1.506 -2.190 199 HG21 THR 27 HG21 THR 27 12.632 1.890 -2.144 200 HG22 THR 27 HG22 THR 27 13.247 1.499 -0.538 201 HG23 THR 27 HG23 THR 27 11.509 1.622 -0.812 202 H ALA 28 HN ALA 28 11.705 -0.547 2.137 203 HA ALA 28 HA ALA 28 14.478 -0.443 2.970 204 HB1 ALA 28 HB1 ALA 28 14.360 1.838 3.829 205 HB2 ALA 28 HB2 ALA 28 12.735 2.013 3.162 206 HB3 ALA 28 HB3 ALA 28 14.115 1.808 2.084 207 H GLN 29 HN GLN 29 14.532 0.315 5.379 208 HA GLN 29 HA GLN 29 12.144 0.169 6.910 209 HB2 GLN 29 HB2 GLN 29 12.504 -2.266 6.468 210 HB3 GLN 29 HB1 GLN 29 14.067 -2.145 7.266 211 HG2 GLN 29 HG2 GLN 29 12.958 -1.491 9.344 212 HG3 GLN 29 HG1 GLN 29 11.391 -1.616 8.545 213 HE21 GLN 29 HE21 GLN 29 14.102 -3.346 9.826 214 HE22 GLN 29 HE22 GLN 29 13.350 -4.911 9.855 Start of MODEL 19 1 H1 HIS 1 HT1 HIS 1 -15.242 -1.475 0.145 2 H2 HIS 1 HT2 HIS 1 -15.462 -2.864 -0.796 3 H3 HIS 1 HT3 HIS 1 -16.643 -1.646 -0.796 4 HA HIS 1 HA HIS 1 -15.154 -1.744 -2.784 5 HB2 HIS 1 HB2 HIS 1 -15.083 0.660 -3.005 6 HB3 HIS 1 HB1 HIS 1 -16.553 0.221 -2.151 7 HD1 HIS 1 HD1 HIS 1 -16.533 0.694 0.499 8 HD2 HIS 1 HD2 HIS 1 -13.477 2.450 -1.713 9 HE1 HIS 1 HE1 HIS 1 -15.563 2.474 1.977 10 HE2 HIS 1 HE2 HIS 1 -13.886 3.676 0.533 11 H ILE 2 HN ILE 2 -13.154 -2.165 -3.390 12 HA ILE 2 HA ILE 2 -10.938 -1.510 -1.585 13 HB ILE 2 HB ILE 2 -11.026 -3.227 -4.078 14 HG12 ILE 2 HG12 ILE 2 -10.201 -4.968 -2.370 15 HG13 ILE 2 HG11 ILE 2 -10.724 -3.819 -1.134 16 HG21 ILE 2 HG21 ILE 2 -8.649 -2.583 -2.337 17 HG22 ILE 2 HG22 ILE 2 -8.906 -2.024 -3.989 18 HG23 ILE 2 HG23 ILE 2 -8.672 -3.743 -3.666 19 HD11 ILE 2 HD11 ILE 2 -12.466 -5.095 -3.231 20 HD12 ILE 2 HD12 ILE 2 -13.000 -3.919 -2.031 21 HD13 ILE 2 HD13 ILE 2 -12.416 -5.502 -1.515 22 H LEU 3 HN LEU 3 -10.040 0.416 -1.853 23 HA LEU 3 HA LEU 3 -10.390 1.877 -4.318 24 HB2 LEU 3 HB2 LEU 3 -10.456 2.795 -1.900 25 HB3 LEU 3 HB1 LEU 3 -8.708 2.742 -1.977 26 HG LEU 3 HG LEU 3 -9.760 4.981 -2.437 27 HD11 LEU 3 HD11 LEU 3 -7.483 4.553 -3.093 28 HD12 LEU 3 HD12 LEU 3 -8.291 5.501 -4.342 29 HD13 LEU 3 HD13 LEU 3 -8.024 3.773 -4.577 30 HD21 LEU 3 HD21 LEU 3 -11.660 4.195 -3.738 31 HD22 LEU 3 HD22 LEU 3 -10.567 3.634 -5.005 32 HD23 LEU 3 HD23 LEU 3 -10.698 5.357 -4.652 33 H TYR 4 HN TYR 4 -7.545 1.029 -2.349 34 HA TYR 4 HA TYR 4 -6.151 0.141 -4.732 35 HB2 TYR 4 HB2 TYR 4 -5.466 2.615 -3.270 36 HB3 TYR 4 HB1 TYR 4 -4.114 1.535 -3.587 37 HD1 TYR 4 HD1 TYR 4 -3.999 0.640 -6.074 38 HD2 TYR 4 HD2 TYR 4 -5.984 4.207 -4.878 39 HE1 TYR 4 HE1 TYR 4 -3.803 1.509 -8.363 40 HE2 TYR 4 HE2 TYR 4 -5.796 5.085 -7.165 41 HH TYR 4 HH TYR 4 -4.394 4.767 -9.136 42 H ALA 5 HN ALA 5 -5.141 -1.721 -4.259 43 HA ALA 5 HA ALA 5 -4.547 -2.239 -1.424 44 HB1 ALA 5 HB1 ALA 5 -4.845 -4.607 -1.895 45 HB2 ALA 5 HB2 ALA 5 -5.145 -4.248 -3.595 46 HB3 ALA 5 HB3 ALA 5 -6.281 -3.700 -2.364 47 H CYS 6 HN CYS 6 -2.645 -3.238 -0.851 48 HA CYS 6 HA CYS 6 -0.455 -2.837 -2.746 49 HB2 CYS 6 HB2 CYS 6 -0.409 -1.905 -0.385 50 HB3 CYS 6 HB1 CYS 6 -0.253 -3.571 0.173 51 H ASP 7 HN ASP 7 0.333 -4.500 -3.825 52 HA ASP 7 HA ASP 7 -0.436 -7.198 -3.121 53 HB2 ASP 7 HB2 ASP 7 1.260 -6.194 -5.419 54 HB3 ASP 7 HB1 ASP 7 0.673 -7.842 -5.220 55 H SER 8 HN SER 8 1.292 -8.917 -3.289 56 HA SER 8 HA SER 8 3.163 -9.917 -2.498 57 HB2 SER 8 HB2 SER 8 4.417 -7.188 -2.896 58 HB3 SER 8 HB1 SER 8 5.296 -8.699 -2.649 59 HG SER 8 HG SER 8 4.042 -7.724 -4.910 60 H CYS 9 HN CYS 9 1.289 -8.786 -0.669 61 HA CYS 9 HA CYS 9 2.627 -9.262 1.739 62 HB2 CYS 9 HB2 CYS 9 2.637 -7.088 2.807 63 HB3 CYS 9 HB1 CYS 9 3.553 -6.958 1.303 64 H GLY 10 HN GLY 10 -0.000 -7.389 0.269 65 HA2 GLY 10 HA2 GLY 10 -2.265 -8.006 0.301 66 HA3 GLY 10 HA1 GLY 10 -1.931 -9.085 1.647 67 H ASP 11 HN ASP 11 -1.924 -5.578 0.887 68 HA ASP 11 HA ASP 11 -3.324 -5.210 3.455 69 HB2 ASP 11 HB2 ASP 11 -0.867 -4.403 3.391 70 HB3 ASP 11 HB1 ASP 11 -1.474 -3.102 2.367 71 H LYS 12 HN LYS 12 -5.008 -3.760 3.463 72 HA LYS 12 HA LYS 12 -5.967 -3.030 0.772 73 HB2 LYS 12 HB2 LYS 12 -7.717 -3.340 3.200 74 HB3 LYS 12 HB1 LYS 12 -8.162 -3.476 1.504 75 HG2 LYS 12 HG2 LYS 12 -6.398 -5.432 2.963 76 HG3 LYS 12 HG1 LYS 12 -8.133 -5.634 2.718 77 HD2 LYS 12 HD2 LYS 12 -6.317 -5.164 0.386 78 HD3 LYS 12 HD1 LYS 12 -6.470 -6.776 1.088 79 HE2 LYS 12 HE2 LYS 12 -8.716 -5.083 -0.008 80 HE3 LYS 12 HE1 LYS 12 -8.006 -6.508 -0.771 81 HZ1 LYS 12 HZ1 LYS 12 -9.596 -6.392 1.730 82 HZ2 LYS 12 HZ2 LYS 12 -8.686 -7.753 1.284 83 HZ3 LYS 12 HZ3 LYS 12 -9.963 -7.228 0.298 84 H PHE 13 HN PHE 13 -5.561 -0.894 0.453 85 HA PHE 13 HA PHE 13 -6.005 0.951 2.687 86 HB2 PHE 13 HB2 PHE 13 -4.544 1.313 0.064 87 HB3 PHE 13 HB1 PHE 13 -4.803 2.610 1.241 88 HD1 PHE 13 HD1 PHE 13 -3.577 2.678 3.299 89 HD2 PHE 13 HD2 PHE 13 -3.032 -0.525 0.553 90 HE1 PHE 13 HE1 PHE 13 -1.545 2.000 4.502 91 HE2 PHE 13 HE2 PHE 13 -0.997 -1.210 1.752 92 HZ PHE 13 HZ PHE 13 -0.252 0.054 3.730 93 H LEU 14 HN LEU 14 -7.221 2.865 2.411 94 HA LEU 14 HA LEU 14 -9.304 2.607 0.345 95 HB2 LEU 14 HB2 LEU 14 -9.381 3.998 3.023 96 HB3 LEU 14 HB1 LEU 14 -10.679 4.044 1.843 97 HG LEU 14 HG LEU 14 -9.661 1.577 3.258 98 HD11 LEU 14 HD11 LEU 14 -12.265 3.070 3.502 99 HD12 LEU 14 HD12 LEU 14 -10.962 3.068 4.691 100 HD13 LEU 14 HD13 LEU 14 -11.837 1.577 4.340 101 HD21 LEU 14 HD21 LEU 14 -11.531 0.432 2.173 102 HD22 LEU 14 HD22 LEU 14 -10.387 1.064 0.988 103 HD23 LEU 14 HD23 LEU 14 -11.910 1.904 1.275 104 H ASP 15 HN ASP 15 -6.560 3.968 0.397 105 HA ASP 15 HA ASP 15 -7.391 6.163 -1.263 106 HB2 ASP 15 HB2 ASP 15 -6.177 7.912 -0.099 107 HB3 ASP 15 HB1 ASP 15 -7.369 7.216 0.991 108 H ALA 16 HN ALA 16 -5.332 7.282 -2.146 109 HA ALA 16 HA ALA 16 -3.695 5.024 -3.065 110 HB1 ALA 16 HB1 ALA 16 -4.858 6.317 -4.794 111 HB2 ALA 16 HB2 ALA 16 -3.109 6.464 -4.956 112 HB3 ALA 16 HB3 ALA 16 -4.040 7.783 -4.251 113 H ASN 17 HN ASN 17 -3.602 8.107 -1.553 114 HA ASN 17 HA ASN 17 -0.927 8.779 -1.690 115 HB2 ASN 17 HB2 ASN 17 -2.549 10.349 -0.954 116 HB3 ASN 17 HB1 ASN 17 -3.071 9.304 0.360 117 HD21 ASN 17 HD21 ASN 17 -1.997 9.403 2.291 118 HD22 ASN 17 HD22 ASN 17 -0.700 10.508 2.609 119 H SER 18 HN SER 18 -2.596 6.890 0.827 120 HA SER 18 HA SER 18 -0.146 6.337 2.237 121 HB2 SER 18 HB2 SER 18 -2.290 6.484 3.433 122 HB3 SER 18 HB1 SER 18 -2.907 5.114 2.515 123 HG SER 18 HG SER 18 -0.527 4.849 4.013 124 H LEU 19 HN LEU 19 -2.137 4.696 -0.141 125 HA LEU 19 HA LEU 19 -0.962 2.142 0.070 126 HB2 LEU 19 HB2 LEU 19 -3.094 2.595 -1.068 127 HB3 LEU 19 HB1 LEU 19 -2.242 3.491 -2.305 128 HG LEU 19 HG LEU 19 -3.027 1.044 -2.732 129 HD11 LEU 19 HD11 LEU 19 -0.297 2.001 -3.527 130 HD12 LEU 19 HD12 LEU 19 -1.817 2.349 -4.350 131 HD13 LEU 19 HD13 LEU 19 -1.198 0.698 -4.303 132 HD21 LEU 19 HD21 LEU 19 -0.367 0.558 -1.415 133 HD22 LEU 19 HD22 LEU 19 -1.345 -0.638 -2.270 134 HD23 LEU 19 HD23 LEU 19 -1.937 0.078 -0.769 135 H ALA 20 HN ALA 20 -0.426 4.658 -2.383 136 HA ALA 20 HA ALA 20 1.727 3.449 -3.675 137 HB1 ALA 20 HB1 ALA 20 0.489 5.339 -4.608 138 HB2 ALA 20 HB2 ALA 20 2.223 5.660 -4.592 139 HB3 ALA 20 HB3 ALA 20 1.178 6.404 -3.383 140 H GLN 21 HN GLN 21 1.795 5.687 -0.877 141 HA GLN 21 HA GLN 21 4.647 5.798 -0.806 142 HB2 GLN 21 HB2 GLN 21 4.449 6.943 1.233 143 HB3 GLN 21 HB1 GLN 21 2.995 7.396 0.351 144 HG2 GLN 21 HG2 GLN 21 1.674 5.862 1.603 145 HG3 GLN 21 HG1 GLN 21 3.114 5.175 2.366 146 HE21 GLN 21 HE21 GLN 21 0.945 7.893 2.219 147 HE22 GLN 21 HE22 GLN 21 1.433 8.617 3.733 148 H HIS 22 HN HIS 22 2.303 3.522 0.227 149 HA HIS 22 HA HIS 22 3.971 2.214 2.160 150 HB2 HIS 22 HB2 HIS 22 1.629 2.045 2.544 151 HB3 HIS 22 HB1 HIS 22 1.324 1.506 0.886 152 HD1 HIS 22 HD1 HIS 22 2.483 0.240 4.231 153 HD2 HIS 22 HD2 HIS 22 1.729 -1.152 0.390 154 HE1 HIS 22 HE1 HIS 22 2.654 -2.276 4.345 155 H VAL 23 HN VAL 23 3.093 1.694 -1.240 156 HA VAL 23 HA VAL 23 4.652 -0.664 -1.513 157 HB VAL 23 HB VAL 23 4.754 0.764 -3.983 158 HG11 VAL 23 HG11 VAL 23 2.997 -1.501 -3.062 159 HG12 VAL 23 HG12 VAL 23 4.636 -1.664 -3.703 160 HG13 VAL 23 HG13 VAL 23 3.334 -1.067 -4.737 161 HG21 VAL 23 HG21 VAL 23 2.977 2.188 -3.133 162 HG22 VAL 23 HG22 VAL 23 2.034 0.758 -2.705 163 HG23 VAL 23 HG23 VAL 23 2.375 1.116 -4.398 164 H ARG 24 HN ARG 24 5.354 2.700 -1.335 165 HA ARG 24 HA ARG 24 8.061 2.576 -2.179 166 HB2 ARG 24 HB2 ARG 24 6.744 4.484 -0.244 167 HB3 ARG 24 HB1 ARG 24 8.349 4.683 -0.936 168 HG2 ARG 24 HG2 ARG 24 7.370 4.811 -3.177 169 HG3 ARG 24 HG1 ARG 24 5.760 4.652 -2.476 170 HD2 ARG 24 HD2 ARG 24 6.181 6.720 -1.175 171 HD3 ARG 24 HD1 ARG 24 7.725 6.891 -2.012 172 HE ARG 24 HE ARG 24 5.732 6.635 -3.946 173 HH11 ARG 24 HH11 ARG 24 6.724 8.927 -1.482 174 HH12 ARG 24 HH12 ARG 24 6.057 10.293 -2.313 175 HH21 ARG 24 HH21 ARG 24 4.835 8.410 -5.023 176 HH22 ARG 24 HH22 ARG 24 4.977 10.011 -4.341 177 H ILE 25 HN ILE 25 6.455 2.226 1.026 178 HA ILE 25 HA ILE 25 8.790 2.090 2.523 179 HB ILE 25 HB ILE 25 7.642 1.122 4.308 180 HG12 ILE 25 HG12 ILE 25 5.515 -0.012 2.483 181 HG13 ILE 25 HG11 ILE 25 6.941 -0.921 2.957 182 HG21 ILE 25 HG21 ILE 25 6.679 3.261 3.706 183 HG22 ILE 25 HG22 ILE 25 5.449 2.196 4.388 184 HG23 ILE 25 HG23 ILE 25 5.517 2.461 2.645 185 HD11 ILE 25 HD11 ILE 25 4.808 0.142 4.781 186 HD12 ILE 25 HD12 ILE 25 6.277 -0.678 5.312 187 HD13 ILE 25 HD13 ILE 25 5.087 -1.545 4.335 188 H HIS 26 HN HIS 26 7.427 -0.233 0.364 189 HA HIS 26 HA HIS 26 8.805 -2.527 1.292 190 HB2 HIS 26 HB2 HIS 26 7.456 -1.807 -1.289 191 HB3 HIS 26 HB1 HIS 26 8.410 -3.280 -1.172 192 HD1 HIS 26 HD1 HIS 26 7.572 -4.456 1.476 193 HD2 HIS 26 HD2 HIS 26 4.892 -2.586 -1.124 194 HE1 HIS 26 HE1 HIS 26 5.268 -5.351 2.042 195 H THR 27 HN THR 27 9.574 -0.083 -1.149 196 HA THR 27 HA THR 27 12.063 -1.498 -1.766 197 HB THR 27 HB THR 27 12.094 0.331 -3.638 198 HG1 THR 27 HG1 THR 27 9.308 0.213 -3.469 199 HG21 THR 27 HG21 THR 27 10.757 -1.117 -5.079 200 HG22 THR 27 HG22 THR 27 10.060 -1.906 -3.664 201 HG23 THR 27 HG23 THR 27 11.780 -2.081 -4.015 202 H ALA 28 HN ALA 28 10.884 1.695 -0.779 203 HA ALA 28 HA ALA 28 13.534 2.843 -0.832 204 HB1 ALA 28 HB1 ALA 28 12.426 4.894 -0.114 205 HB2 ALA 28 HB2 ALA 28 10.921 4.003 0.127 206 HB3 ALA 28 HB3 ALA 28 11.599 4.168 -1.494 207 H GLN 29 HN GLN 29 14.271 1.144 0.728 208 HA GLN 29 HA GLN 29 14.732 2.395 3.225 209 HB2 GLN 29 HB2 GLN 29 12.516 1.468 3.752 210 HB3 GLN 29 HB1 GLN 29 13.073 -0.134 3.286 211 HG2 GLN 29 HG2 GLN 29 14.781 0.006 5.092 212 HG3 GLN 29 HG1 GLN 29 14.043 1.523 5.602 213 HE21 GLN 29 HE21 GLN 29 12.228 -1.180 4.364 214 HE22 GLN 29 HE22 GLN 29 11.457 -1.601 5.854 Start of MODEL 20 1 H1 HIS 1 HT1 HIS 1 -16.361 -1.033 -0.691 2 H2 HIS 1 HT2 HIS 1 -15.712 0.438 -1.228 3 H3 HIS 1 HT3 HIS 1 -16.914 0.429 -0.033 4 HA HIS 1 HA HIS 1 -14.701 0.853 0.880 5 HB2 HIS 1 HB2 HIS 1 -16.113 -1.697 1.656 6 HB3 HIS 1 HB1 HIS 1 -14.744 -1.070 2.568 7 HD1 HIS 1 HD1 HIS 1 -18.166 -1.198 2.938 8 HD2 HIS 1 HD2 HIS 1 -15.465 1.962 3.043 9 HE1 HIS 1 HE1 HIS 1 -19.308 0.629 4.229 10 HE2 HIS 1 HE2 HIS 1 -17.731 2.592 4.123 11 H ILE 2 HN ILE 2 -12.617 0.110 1.336 12 HA ILE 2 HA ILE 2 -10.606 -0.805 0.818 13 HB ILE 2 HB ILE 2 -12.230 -3.230 0.015 14 HG12 ILE 2 HG12 ILE 2 -10.863 -2.574 2.639 15 HG13 ILE 2 HG11 ILE 2 -12.605 -2.498 2.355 16 HG21 ILE 2 HG21 ILE 2 -9.302 -2.961 0.690 17 HG22 ILE 2 HG22 ILE 2 -9.982 -3.296 -0.904 18 HG23 ILE 2 HG23 ILE 2 -10.150 -4.477 0.394 19 HD11 ILE 2 HD11 ILE 2 -12.008 -4.527 3.526 20 HD12 ILE 2 HD12 ILE 2 -10.886 -4.968 2.239 21 HD13 ILE 2 HD13 ILE 2 -12.617 -4.907 1.915 22 H LEU 3 HN LEU 3 -10.273 0.700 -0.831 23 HA LEU 3 HA LEU 3 -11.125 0.034 -3.534 24 HB2 LEU 3 HB2 LEU 3 -11.152 2.369 -2.275 25 HB3 LEU 3 HB1 LEU 3 -9.512 2.458 -2.882 26 HG LEU 3 HG LEU 3 -11.950 2.071 -4.626 27 HD11 LEU 3 HD11 LEU 3 -10.326 4.555 -4.095 28 HD12 LEU 3 HD12 LEU 3 -11.968 4.254 -3.524 29 HD13 LEU 3 HD13 LEU 3 -11.647 4.407 -5.254 30 HD21 LEU 3 HD21 LEU 3 -10.417 2.650 -6.452 31 HD22 LEU 3 HD22 LEU 3 -9.908 1.181 -5.620 32 HD23 LEU 3 HD23 LEU 3 -9.079 2.707 -5.306 33 H TYR 4 HN TYR 4 -8.098 0.816 -1.821 34 HA TYR 4 HA TYR 4 -6.607 -0.176 -4.156 35 HB2 TYR 4 HB2 TYR 4 -5.746 1.695 -1.941 36 HB3 TYR 4 HB1 TYR 4 -4.705 1.117 -3.237 37 HD1 TYR 4 HD1 TYR 4 -5.390 1.624 -5.629 38 HD2 TYR 4 HD2 TYR 4 -7.067 3.609 -2.265 39 HE1 TYR 4 HE1 TYR 4 -6.132 3.443 -7.081 40 HE2 TYR 4 HE2 TYR 4 -7.821 5.444 -3.718 41 HH TYR 4 HH TYR 4 -7.848 5.217 -7.108 42 H ALA 5 HN ALA 5 -4.772 -1.541 -3.810 43 HA ALA 5 HA ALA 5 -4.647 -2.807 -1.169 44 HB1 ALA 5 HB1 ALA 5 -4.706 -5.024 -2.124 45 HB2 ALA 5 HB2 ALA 5 -4.846 -4.353 -3.750 46 HB3 ALA 5 HB3 ALA 5 -6.160 -4.140 -2.591 47 H CYS 6 HN CYS 6 -2.650 -3.093 -0.478 48 HA CYS 6 HA CYS 6 -0.373 -2.557 -2.106 49 HB2 CYS 6 HB2 CYS 6 -0.050 -2.076 0.175 50 HB3 CYS 6 HB1 CYS 6 -0.732 -3.618 0.694 51 H ASP 7 HN ASP 7 0.371 -3.894 -3.609 52 HA ASP 7 HA ASP 7 -0.177 -6.728 -3.467 53 HB2 ASP 7 HB2 ASP 7 1.150 -4.981 -5.532 54 HB3 ASP 7 HB1 ASP 7 1.194 -6.739 -5.640 55 H SER 8 HN SER 8 1.711 -8.209 -4.070 56 HA SER 8 HA SER 8 3.499 -9.329 -3.307 57 HB2 SER 8 HB2 SER 8 5.662 -8.152 -3.258 58 HB3 SER 8 HB1 SER 8 4.727 -7.760 -4.699 59 HG SER 8 HG SER 8 4.056 -5.949 -2.955 60 H CYS 9 HN CYS 9 1.642 -8.092 -1.290 61 HA CYS 9 HA CYS 9 2.907 -9.201 0.956 62 HB2 CYS 9 HB2 CYS 9 4.110 -7.482 1.714 63 HB3 CYS 9 HB1 CYS 9 3.381 -6.353 0.575 64 H GLY 10 HN GLY 10 0.453 -6.668 0.216 65 HA2 GLY 10 HA2 GLY 10 -1.856 -7.333 0.089 66 HA3 GLY 10 HA1 GLY 10 -1.529 -8.555 1.303 67 H ASP 11 HN ASP 11 -2.005 -5.107 0.756 68 HA ASP 11 HA ASP 11 -3.129 -4.956 3.464 69 HB2 ASP 11 HB2 ASP 11 -1.377 -2.767 2.300 70 HB3 ASP 11 HB1 ASP 11 -2.178 -2.748 3.865 71 H LYS 12 HN LYS 12 -5.123 -4.126 3.440 72 HA LYS 12 HA LYS 12 -6.068 -3.122 0.859 73 HB2 LYS 12 HB2 LYS 12 -7.475 -4.339 3.224 74 HB3 LYS 12 HB1 LYS 12 -8.360 -3.509 1.952 75 HG2 LYS 12 HG2 LYS 12 -8.452 -5.785 1.396 76 HG3 LYS 12 HG1 LYS 12 -7.238 -5.094 0.321 77 HD2 LYS 12 HD2 LYS 12 -6.424 -7.196 1.153 78 HD3 LYS 12 HD1 LYS 12 -5.479 -5.899 1.886 79 HE2 LYS 12 HE2 LYS 12 -6.854 -6.051 3.911 80 HE3 LYS 12 HE1 LYS 12 -7.783 -7.357 3.175 81 HZ1 LYS 12 HZ1 LYS 12 -5.811 -8.718 3.114 82 HZ2 LYS 12 HZ2 LYS 12 -6.062 -8.162 4.696 83 HZ3 LYS 12 HZ3 LYS 12 -4.868 -7.455 3.733 84 H PHE 13 HN PHE 13 -5.659 -1.003 0.772 85 HA PHE 13 HA PHE 13 -6.583 0.748 2.947 86 HB2 PHE 13 HB2 PHE 13 -4.759 1.216 0.582 87 HB3 PHE 13 HB1 PHE 13 -5.352 2.524 1.607 88 HD1 PHE 13 HD1 PHE 13 -4.440 2.902 3.772 89 HD2 PHE 13 HD2 PHE 13 -3.196 -0.452 1.469 90 HE1 PHE 13 HE1 PHE 13 -2.542 2.561 5.300 91 HE2 PHE 13 HE2 PHE 13 -1.298 -0.799 2.996 92 HZ PHE 13 HZ PHE 13 -0.968 0.708 4.912 93 H LEU 14 HN LEU 14 -7.462 2.926 2.048 94 HA LEU 14 HA LEU 14 -8.958 2.524 -0.450 95 HB2 LEU 14 HB2 LEU 14 -10.891 3.653 0.400 96 HB3 LEU 14 HB1 LEU 14 -10.506 2.315 1.460 97 HG LEU 14 HG LEU 14 -9.705 5.150 2.097 98 HD11 LEU 14 HD11 LEU 14 -12.132 5.053 1.811 99 HD12 LEU 14 HD12 LEU 14 -11.693 5.267 3.505 100 HD13 LEU 14 HD13 LEU 14 -12.208 3.684 2.919 101 HD21 LEU 14 HD21 LEU 14 -9.596 4.290 4.380 102 HD22 LEU 14 HD22 LEU 14 -8.528 3.379 3.314 103 HD23 LEU 14 HD23 LEU 14 -10.074 2.693 3.810 104 H ASP 15 HN ASP 15 -6.617 4.151 1.066 105 HA ASP 15 HA ASP 15 -7.023 6.641 -0.440 106 HB2 ASP 15 HB2 ASP 15 -5.179 5.927 1.848 107 HB3 ASP 15 HB1 ASP 15 -5.012 7.414 0.924 108 H ALA 16 HN ALA 16 -5.276 7.398 -1.785 109 HA ALA 16 HA ALA 16 -3.939 5.109 -3.054 110 HB1 ALA 16 HB1 ALA 16 -3.593 6.615 -4.958 111 HB2 ALA 16 HB2 ALA 16 -4.328 7.936 -4.051 112 HB3 ALA 16 HB3 ALA 16 -5.298 6.537 -4.512 113 H ASN 17 HN ASN 17 -3.408 8.315 -1.825 114 HA ASN 17 HA ASN 17 -0.675 8.601 -2.135 115 HB2 ASN 17 HB2 ASN 17 -2.134 10.410 -1.469 116 HB3 ASN 17 HB1 ASN 17 -2.551 9.573 0.021 117 HD21 ASN 17 HD21 ASN 17 -0.102 11.373 -1.678 118 HD22 ASN 17 HD22 ASN 17 0.892 11.712 -0.306 119 H SER 18 HN SER 18 -2.492 7.186 0.552 120 HA SER 18 HA SER 18 -0.147 6.578 2.077 121 HB2 SER 18 HB2 SER 18 -2.943 5.479 2.429 122 HB3 SER 18 HB1 SER 18 -1.665 5.556 3.644 123 HG SER 18 HG SER 18 -1.758 7.919 3.282 124 H LEU 19 HN LEU 19 -1.869 5.014 -0.441 125 HA LEU 19 HA LEU 19 -1.025 2.341 0.239 126 HB2 LEU 19 HB2 LEU 19 -3.147 2.843 -0.966 127 HB3 LEU 19 HB1 LEU 19 -2.202 3.402 -2.330 128 HG LEU 19 HG LEU 19 -3.206 1.043 -2.394 129 HD11 LEU 19 HD11 LEU 19 -1.357 0.161 -3.693 130 HD12 LEU 19 HD12 LEU 19 -0.292 1.393 -3.019 131 HD13 LEU 19 HD13 LEU 19 -1.637 1.865 -4.057 132 HD21 LEU 19 HD21 LEU 19 -0.801 0.499 -0.674 133 HD22 LEU 19 HD22 LEU 19 -1.808 -0.724 -1.445 134 HD23 LEU 19 HD23 LEU 19 -2.488 0.312 -0.191 135 H ALA 20 HN ALA 20 -0.383 4.514 -2.498 136 HA ALA 20 HA ALA 20 1.730 3.073 -3.610 137 HB1 ALA 20 HB1 ALA 20 0.597 4.906 -4.762 138 HB2 ALA 20 HB2 ALA 20 2.342 5.148 -4.750 139 HB3 ALA 20 HB3 ALA 20 1.317 6.068 -3.649 140 H GLN 21 HN GLN 21 1.852 5.610 -1.087 141 HA GLN 21 HA GLN 21 4.681 5.631 -0.886 142 HB2 GLN 21 HB2 GLN 21 4.435 6.886 1.080 143 HB3 GLN 21 HB1 GLN 21 2.993 7.293 0.155 144 HG2 GLN 21 HG2 GLN 21 1.621 5.928 1.486 145 HG3 GLN 21 HG1 GLN 21 3.012 5.108 2.207 146 HE21 GLN 21 HE21 GLN 21 2.260 5.575 4.276 147 HE22 GLN 21 HE22 GLN 21 2.395 7.175 4.961 148 H HIS 22 HN HIS 22 2.215 3.531 0.286 149 HA HIS 22 HA HIS 22 3.760 2.272 2.322 150 HB2 HIS 22 HB2 HIS 22 1.374 2.230 2.533 151 HB3 HIS 22 HB1 HIS 22 1.188 1.517 0.926 152 HD1 HIS 22 HD1 HIS 22 2.267 0.612 4.433 153 HD2 HIS 22 HD2 HIS 22 1.405 -1.190 0.791 154 HE1 HIS 22 HE1 HIS 22 2.265 -1.874 4.848 155 H VAL 23 HN VAL 23 2.934 1.500 -1.037 156 HA VAL 23 HA VAL 23 4.477 -0.894 -1.025 157 HB VAL 23 HB VAL 23 4.456 -0.068 -3.669 158 HG11 VAL 23 HG11 VAL 23 3.966 -2.301 -2.812 159 HG12 VAL 23 HG12 VAL 23 2.713 -1.751 -3.928 160 HG13 VAL 23 HG13 VAL 23 2.422 -1.716 -2.188 161 HG21 VAL 23 HG21 VAL 23 1.849 0.685 -2.384 162 HG22 VAL 23 HG22 VAL 23 2.174 0.621 -4.120 163 HG23 VAL 23 HG23 VAL 23 2.999 1.808 -3.111 164 H ARG 24 HN ARG 24 5.226 2.449 -1.272 165 HA ARG 24 HA ARG 24 7.879 2.180 -2.270 166 HB2 ARG 24 HB2 ARG 24 6.723 4.266 -0.418 167 HB3 ARG 24 HB1 ARG 24 8.310 4.360 -1.173 168 HG2 ARG 24 HG2 ARG 24 7.263 4.374 -3.385 169 HG3 ARG 24 HG1 ARG 24 5.673 4.317 -2.625 170 HD2 ARG 24 HD2 ARG 24 6.151 6.457 -1.511 171 HD3 ARG 24 HD1 ARG 24 7.717 6.514 -2.322 172 HE ARG 24 HE ARG 24 5.976 6.246 -4.375 173 HH11 ARG 24 HH11 ARG 24 6.173 8.480 -1.677 174 HH12 ARG 24 HH12 ARG 24 5.389 9.770 -2.533 175 HH21 ARG 24 HH21 ARG 24 4.965 7.961 -5.508 176 HH22 ARG 24 HH22 ARG 24 4.708 9.489 -4.703 177 H ILE 25 HN ILE 25 6.460 2.174 1.028 178 HA ILE 25 HA ILE 25 8.951 1.909 2.301 179 HB ILE 25 HB ILE 25 7.893 1.305 4.309 180 HG12 ILE 25 HG12 ILE 25 5.374 0.560 2.801 181 HG13 ILE 25 HG11 ILE 25 6.580 -0.608 3.323 182 HG21 ILE 25 HG21 ILE 25 5.954 2.997 2.743 183 HG22 ILE 25 HG22 ILE 25 7.378 3.562 3.615 184 HG23 ILE 25 HG23 ILE 25 6.017 2.875 4.502 185 HD11 ILE 25 HD11 ILE 25 4.759 -0.587 4.873 186 HD12 ILE 25 HD12 ILE 25 4.914 1.158 5.090 187 HD13 ILE 25 HD13 ILE 25 6.191 0.083 5.656 188 H HIS 26 HN HIS 26 7.296 -0.262 0.340 189 HA HIS 26 HA HIS 26 8.481 -2.650 1.496 190 HB2 HIS 26 HB2 HIS 26 6.579 -2.160 -0.776 191 HB3 HIS 26 HB1 HIS 26 7.352 -3.730 -0.561 192 HD1 HIS 26 HD1 HIS 26 7.048 -4.592 2.127 193 HD2 HIS 26 HD2 HIS 26 4.195 -2.054 0.440 194 HE1 HIS 26 HE1 HIS 26 4.959 -4.829 3.532 195 H THR 27 HN THR 27 9.098 -0.426 -1.107 196 HA THR 27 HA THR 27 10.912 -2.297 -2.399 197 HB THR 27 HB THR 27 11.221 -0.274 -3.986 198 HG1 THR 27 HG1 THR 27 9.931 1.397 -3.676 199 HG21 THR 27 HG21 THR 27 8.573 -1.709 -3.739 200 HG22 THR 27 HG22 THR 27 9.999 -2.285 -4.604 201 HG23 THR 27 HG23 THR 27 9.137 -0.857 -5.178 202 H ALA 28 HN ALA 28 11.283 -0.710 0.258 203 HA ALA 28 HA ALA 28 13.928 0.403 -0.356 204 HB1 ALA 28 HB1 ALA 28 12.275 0.603 2.162 205 HB2 ALA 28 HB2 ALA 28 12.445 1.853 0.926 206 HB3 ALA 28 HB3 ALA 28 13.838 1.369 1.895 207 H GLN 29 HN GLN 29 15.004 -1.568 -0.655 208 HA GLN 29 HA GLN 29 16.343 -3.292 -0.041 209 HB2 GLN 29 HB2 GLN 29 15.749 -2.378 2.776 210 HB3 GLN 29 HB1 GLN 29 16.941 -3.593 2.347 211 HG2 GLN 29 HG2 GLN 29 17.014 -0.750 1.374 212 HG3 GLN 29 HG1 GLN 29 17.861 -1.329 2.806 213 HE21 GLN 29 HE21 GLN 29 19.860 -0.843 2.001 214 HE22 GLN 29 HE22 GLN 29 20.606 -1.748 0.720
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