NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
604422 | 2n9t | 25917 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 TYR 1 H TYR 1 -10.753 0.179 0.819 2 HA TYR 1 HA TYR 1 -11.039 2.506 1.904 3 HB2 TYR 1 2HB TYR 1 -9.142 0.997 3.713 4 HB3 TYR 1 1HB TYR 1 -9.396 2.729 3.736 5 HD1 TYR 1 1HD TYR 1 -12.191 3.177 3.840 6 HD2 TYR 1 2HD TYR 1 -9.990 -0.031 5.537 7 HE1 TYR 1 1HE TYR 1 -13.931 2.892 5.540 8 HE2 TYR 1 2HE TYR 1 -11.722 -0.337 7.228 9 HH TYR 1 HH TYR 1 -13.451 1.037 8.304 10 H CYS 2 H CYS 2 -9.569 3.849 0.987 11 HA CYS 2 HA CYS 2 -7.420 2.583 -0.498 12 HB2 CYS 2 2HB CYS 2 -8.844 4.081 -1.747 13 HB3 CYS 2 1HB CYS 2 -8.506 5.376 -0.579 14 H GLN 3 H GLN 3 -5.430 3.166 -0.299 15 HA GLN 3 HA GLN 3 -4.664 3.892 2.419 16 HB2 GLN 3 2HB GLN 3 -3.114 2.588 0.175 17 HB3 GLN 3 1HB GLN 3 -2.346 3.118 1.652 18 HG2 GLN 3 2HG GLN 3 -2.801 0.690 1.583 19 HG3 GLN 3 1HG GLN 3 -3.569 1.475 2.948 20 HE21 GLN 3 1HE2 GLN 3 -5.759 1.532 3.055 21 HE22 GLN 3 2HE2 GLN 3 -6.785 0.670 1.962 22 H LYS 4 H LYS 4 -4.475 6.119 2.651 23 HA LYS 4 HA LYS 4 -2.990 7.534 0.586 24 HB2 LYS 4 2HB LYS 4 -4.508 8.464 3.031 25 HB3 LYS 4 1HB LYS 4 -3.404 9.518 2.166 26 HG2 LYS 4 2HG LYS 4 -5.650 9.969 1.479 27 HG3 LYS 4 1HG LYS 4 -4.774 9.236 0.125 28 HD2 LYS 4 2HD LYS 4 -6.934 8.294 0.119 29 HD3 LYS 4 1HD LYS 4 -5.905 7.065 0.851 30 HE2 LYS 4 2HE LYS 4 -6.644 7.722 3.067 31 HE3 LYS 4 1HE LYS 4 -7.597 9.040 2.387 32 HZ1 LYS 4 3HZ LYS 4 -8.918 7.358 1.198 33 HZ2 LYS 4 1HZ LYS 4 -9.019 7.169 2.867 34 HZ3 LYS 4 2HZ LYS 4 -8.052 6.133 1.985 35 H TRP 5 H TRP 5 -0.960 7.399 0.679 36 HA TRP 5 HA TRP 5 1.116 6.779 1.331 37 HB2 TRP 5 2HB TRP 5 0.581 9.213 2.435 38 HB3 TRP 5 1HB TRP 5 0.996 8.289 3.880 39 HD1 TRP 5 HD TRP 5 3.495 6.705 3.340 40 HE1 TRP 5 1HE TRP 5 5.696 7.713 2.406 41 HE3 TRP 5 3HE TRP 5 1.678 11.020 1.254 42 HZ2 TRP 5 2HZ TRP 5 6.537 9.951 1.021 43 HZ3 TRP 5 3HZ TRP 5 3.274 12.537 0.147 44 HH2 TRP 5 HH TRP 5 5.650 12.009 0.043 45 H MET 6 H MET 6 1.815 6.703 4.347 46 HA MET 6 HA MET 6 1.656 3.894 4.445 47 HB2 MET 6 2HB MET 6 2.597 4.047 6.742 48 HB3 MET 6 1HB MET 6 3.518 4.947 5.552 49 HG2 MET 6 2HG MET 6 2.469 7.010 6.362 50 HG3 MET 6 1HG MET 6 1.597 6.075 7.574 51 HE1 MET 6 3HE MET 6 4.528 4.757 9.842 52 HE2 MET 6 1HE MET 6 3.832 3.919 8.455 53 HE3 MET 6 2HE MET 6 2.786 4.780 9.582 54 H TRP 7 H TRP 7 -0.113 2.901 4.487 55 HA TRP 7 HA TRP 7 -1.848 3.008 6.851 56 HB2 TRP 7 2HB TRP 7 -2.724 3.120 3.956 57 HB3 TRP 7 1HB TRP 7 -3.762 2.380 5.161 58 HD1 TRP 7 HD TRP 7 -1.866 5.680 5.782 59 HE1 TRP 7 1HE TRP 7 -3.597 7.584 6.054 60 HE3 TRP 7 3HE TRP 7 -6.087 3.100 4.644 61 HZ2 TRP 7 2HZ TRP 7 -6.340 7.938 5.814 62 HZ3 TRP 7 3HZ TRP 7 -8.248 4.303 4.685 63 HH2 TRP 7 HH TRP 7 -8.345 6.691 5.256 64 H THR 8 H THR 8 -3.295 0.877 6.752 65 HA THR 8 HA THR 8 -1.410 -1.226 6.307 66 HB THR 8 HB THR 8 -3.141 -2.564 7.597 67 HG1 THR 8 1HG THR 8 -4.986 -1.491 7.615 68 HG21 THR 8 3HG2 THR 8 -2.471 -1.585 9.761 69 HG22 THR 8 1HG2 THR 8 -1.915 -0.138 8.921 70 HG23 THR 8 2HG2 THR 8 -1.108 -1.680 8.647 71 H CYS 9 H CYS 9 -1.866 -3.121 5.146 72 HA CYS 9 HA CYS 9 -3.924 -2.828 3.072 73 HB2 CYS 9 2HB CYS 9 -2.404 -4.480 1.854 74 HB3 CYS 9 1HB CYS 9 -1.811 -2.833 2.038 75 H ASP 10 H ASP 10 -4.761 -4.898 2.245 76 HA ASP 10 HA ASP 10 -4.905 -7.033 4.245 77 HB2 ASP 10 2HB ASP 10 -7.342 -5.947 2.764 78 HB3 ASP 10 1HB ASP 10 -7.301 -7.231 3.953 79 H SER 11 H SER 11 -6.330 -8.832 2.924 80 HA SER 11 HA SER 11 -4.834 -9.311 0.556 81 HB2 SER 11 2HB SER 11 -5.715 -11.125 2.081 82 HB3 SER 11 1HB SER 11 -7.342 -10.737 1.522 83 HG SER 11 HG SER 11 -6.938 -11.630 -0.362 84 H GLU 12 H GLU 12 -8.003 -8.105 1.369 85 HA GLU 12 HA GLU 12 -8.958 -7.811 -1.310 86 HB2 GLU 12 2HB GLU 12 -9.727 -6.344 1.208 87 HB3 GLU 12 1HB GLU 12 -10.596 -6.265 -0.305 88 HG2 GLU 12 2HG GLU 12 -11.195 -8.596 -0.104 89 HG3 GLU 12 1HG GLU 12 -10.259 -8.727 1.389 90 H ARG 13 H ARG 13 -7.687 -5.590 1.117 91 HA ARG 13 HA ARG 13 -7.750 -3.280 -0.503 92 HB2 ARG 13 2HB ARG 13 -7.049 -3.881 2.226 93 HB3 ARG 13 1HB ARG 13 -5.974 -2.694 1.505 94 HG2 ARG 13 2HG ARG 13 -7.781 -1.587 2.588 95 HG3 ARG 13 1HG ARG 13 -7.860 -1.380 0.848 96 HD2 ARG 13 2HD ARG 13 -10.093 -1.831 1.813 97 HD3 ARG 13 1HD ARG 13 -9.592 -3.086 0.679 98 HE ARG 13 HE ARG 13 -8.907 -3.696 3.394 99 HH11 ARG 13 1HH1 ARG 13 -11.564 -3.827 1.046 100 HH12 ARG 13 2HH1 ARG 13 -12.331 -5.152 1.776 101 HH21 ARG 13 1HH2 ARG 13 -10.001 -5.498 4.430 102 HH22 ARG 13 2HH2 ARG 13 -11.397 -6.146 3.699 103 H LYS 14 H LYS 14 -6.539 -2.738 -1.959 104 HA LYS 14 HA LYS 14 -3.734 -3.574 -1.950 105 HB2 LYS 14 2HB LYS 14 -5.436 -2.755 -4.312 106 HB3 LYS 14 1HB LYS 14 -3.754 -3.272 -4.384 107 HG2 LYS 14 2HG LYS 14 -4.410 -5.469 -3.534 108 HG3 LYS 14 1HG LYS 14 -6.091 -4.944 -3.509 109 HD2 LYS 14 2HD LYS 14 -5.903 -4.502 -5.961 110 HD3 LYS 14 1HD LYS 14 -4.294 -5.228 -5.892 111 HE2 LYS 14 2HE LYS 14 -5.916 -6.869 -6.619 112 HE3 LYS 14 1HE LYS 14 -5.259 -7.297 -5.044 113 HZ1 LYS 14 3HZ LYS 14 -7.869 -5.964 -5.503 114 HZ2 LYS 14 1HZ LYS 14 -7.274 -6.430 -3.996 115 HZ3 LYS 14 2HZ LYS 14 -7.673 -7.590 -5.157 116 H CYS 15 H CYS 15 -2.289 -2.070 -1.855 117 HA CYS 15 HA CYS 15 -3.129 0.451 -0.942 118 HB2 CYS 15 2HB CYS 15 -0.368 -0.616 -1.435 119 HB3 CYS 15 1HB CYS 15 -0.813 0.783 -0.437 120 H CYS 16 H CYS 16 -3.598 2.059 -1.955 121 HA CYS 16 HA CYS 16 -3.706 2.471 -4.648 122 HB2 CYS 16 2HB CYS 16 -3.628 4.570 -2.511 123 HB3 CYS 16 1HB CYS 16 -4.398 4.683 -4.090 124 H GLU 17 H GLU 17 -2.706 3.935 -6.036 125 HA GLU 17 HA GLU 17 -1.124 5.176 -7.039 126 HB2 GLU 17 2HB GLU 17 -1.342 6.490 -4.858 127 HB3 GLU 17 1HB GLU 17 0.097 5.643 -4.320 128 HG2 GLU 17 2HG GLU 17 1.303 6.590 -6.270 129 HG3 GLU 17 1HG GLU 17 -0.136 7.540 -6.636 130 H GLY 18 H GLY 18 -0.731 2.313 -6.080 131 HA2 GLY 18 2HA GLY 18 0.785 0.669 -6.647 132 HA3 GLY 18 1HA GLY 18 1.780 1.919 -7.387 133 H MET 19 H MET 19 0.698 1.126 -4.100 134 HA MET 19 HA MET 19 3.481 1.431 -3.257 135 HB2 MET 19 2HB MET 19 0.952 1.686 -1.617 136 HB3 MET 19 1HB MET 19 2.581 1.794 -0.965 137 HG2 MET 19 2HG MET 19 2.999 3.754 -2.358 138 HG3 MET 19 1HG MET 19 1.358 3.650 -2.988 139 HE1 MET 19 3HE MET 19 2.497 6.260 -1.827 140 HE2 MET 19 1HE MET 19 1.205 6.822 -0.765 141 HE3 MET 19 2HE MET 19 0.815 6.119 -2.333 142 H VAL 20 H VAL 20 4.418 -0.199 -2.072 143 HA VAL 20 HA VAL 20 3.246 -2.772 -2.525 144 HB VAL 20 HB VAL 20 5.653 -2.438 -2.897 145 HG11 VAL 20 1HG1 VAL 20 7.233 -2.221 -1.054 146 HG12 VAL 20 2HG1 VAL 20 5.888 -2.057 0.071 147 HG13 VAL 20 3HG1 VAL 20 6.154 -0.829 -1.168 148 HG21 VAL 20 3HG2 VAL 20 5.088 -4.420 -0.696 149 HG22 VAL 20 1HG2 VAL 20 6.508 -4.437 -1.741 150 HG23 VAL 20 2HG2 VAL 20 4.904 -4.698 -2.427 151 H CYS 21 H CYS 21 2.371 -4.158 -1.143 152 HA CYS 21 HA CYS 21 1.440 -3.199 1.368 153 HB2 CYS 21 2HB CYS 21 0.003 -4.659 0.077 154 HB3 CYS 21 1HB CYS 21 1.245 -5.899 0.024 155 H ARG 22 H ARG 22 2.375 -3.319 3.209 156 HA ARG 22 HA ARG 22 4.211 -5.414 3.991 157 HB2 ARG 22 2HB ARG 22 5.454 -3.525 2.682 158 HB3 ARG 22 1HB ARG 22 5.047 -2.493 4.029 159 HG2 ARG 22 2HG ARG 22 7.346 -3.280 4.160 160 HG3 ARG 22 1HG ARG 22 6.431 -3.879 5.530 161 HD2 ARG 22 2HD ARG 22 6.238 -6.061 4.446 162 HD3 ARG 22 1HD ARG 22 7.081 -5.436 3.026 163 HE ARG 22 HE ARG 22 8.791 -4.902 5.025 164 HH11 ARG 22 1HH1 ARG 22 7.151 -7.933 4.184 165 HH12 ARG 22 2HH1 ARG 22 8.464 -8.917 4.612 166 HH21 ARG 22 1HH2 ARG 22 10.579 -6.239 5.593 167 HH22 ARG 22 2HH2 ARG 22 10.469 -7.927 5.452 168 H LEU 23 H LEU 23 5.014 -3.822 6.349 169 HA LEU 23 HA LEU 23 2.798 -4.029 8.029 170 HB2 LEU 23 2HB LEU 23 5.151 -2.139 8.325 171 HB3 LEU 23 1HB LEU 23 4.048 -2.596 9.597 172 HG LEU 23 HG LEU 23 5.961 -4.474 8.208 173 HD11 LEU 23 1HD1 LEU 23 7.172 -4.433 10.338 174 HD12 LEU 23 2HD1 LEU 23 6.066 -3.193 10.933 175 HD13 LEU 23 3HD1 LEU 23 7.129 -2.849 9.568 176 HD21 LEU 23 3HD2 LEU 23 5.357 -6.035 9.999 177 HD22 LEU 23 1HD2 LEU 23 3.953 -5.611 9.019 178 HD23 LEU 23 2HD2 LEU 23 4.172 -4.879 10.608 179 H TRP 24 H TRP 24 4.084 -1.335 6.210 180 HA TRP 24 HA TRP 24 1.452 -0.142 6.175 181 HB2 TRP 24 2HB TRP 24 3.977 1.230 7.038 182 HB3 TRP 24 1HB TRP 24 2.724 2.142 6.221 183 HD1 TRP 24 HD TRP 24 0.311 2.248 7.517 184 HE1 TRP 24 1HE TRP 24 -0.203 2.272 10.027 185 HE3 TRP 24 3HE TRP 24 4.713 0.422 9.177 186 HZ2 TRP 24 2HZ TRP 24 1.137 1.597 12.446 187 HZ3 TRP 24 3HZ TRP 24 5.060 0.125 11.621 188 HH2 TRP 24 HH TRP 24 3.300 0.707 13.209 189 H CYS 25 H CYS 25 0.918 0.351 4.205 190 HA CYS 25 HA CYS 25 2.824 0.060 2.063 191 HB2 CYS 25 2HB CYS 25 -0.035 0.982 2.076 192 HB3 CYS 25 1HB CYS 25 0.947 0.705 0.640 193 H LYS 26 H LYS 26 4.071 1.671 1.459 194 HA LYS 26 HA LYS 26 3.000 4.346 1.442 195 HB2 LYS 26 2HB LYS 26 4.991 5.237 2.645 196 HB3 LYS 26 1HB LYS 26 3.856 4.341 3.651 197 HG2 LYS 26 2HG LYS 26 5.237 2.449 3.675 198 HG3 LYS 26 1HG LYS 26 6.296 3.144 2.444 199 HD2 LYS 26 2HD LYS 26 5.914 4.326 5.201 200 HD3 LYS 26 1HD LYS 26 7.228 3.221 4.799 201 HE2 LYS 26 2HE LYS 26 7.951 4.809 3.027 202 HE3 LYS 26 1HE LYS 26 6.693 5.921 3.561 203 HZ1 LYS 26 3HZ LYS 26 7.768 6.028 5.720 204 HZ2 LYS 26 1HZ LYS 26 8.837 6.474 4.494 205 HZ3 LYS 26 2HZ LYS 26 8.954 4.955 5.207 206 H LYS 27 H LYS 27 4.307 5.777 0.223 207 HA LYS 27 HA LYS 27 6.151 4.385 -1.495 208 HB2 LYS 27 2HB LYS 27 6.300 6.533 -2.769 209 HB3 LYS 27 1HB LYS 27 4.688 5.858 -2.712 210 HG2 LYS 27 2HG LYS 27 3.961 7.551 -1.181 211 HG3 LYS 27 1HG LYS 27 5.620 8.106 -0.940 212 HD2 LYS 27 2HD LYS 27 5.787 8.893 -3.176 213 HD3 LYS 27 1HD LYS 27 4.288 8.090 -3.629 214 HE2 LYS 27 2HE LYS 27 4.448 10.340 -1.635 215 HE3 LYS 27 1HE LYS 27 4.140 10.583 -3.352 216 HZ1 LYS 27 3HZ LYS 27 2.036 10.515 -2.315 217 HZ2 LYS 27 1HZ LYS 27 2.384 9.121 -1.417 218 HZ3 LYS 27 2HZ LYS 27 2.231 9.050 -3.087 219 H LYS 28 H LYS 28 8.279 4.733 -1.440 220 HA LYS 28 HA LYS 28 9.171 5.932 1.028 221 HB2 LYS 28 2HB LYS 28 10.693 4.397 -1.070 222 HB3 LYS 28 1HB LYS 28 11.371 4.977 0.449 223 HG2 LYS 28 2HG LYS 28 9.782 3.579 1.689 224 HG3 LYS 28 1HG LYS 28 9.123 2.987 0.166 225 HD2 LYS 28 2HD LYS 28 10.675 1.368 1.102 226 HD3 LYS 28 1HD LYS 28 11.319 2.036 -0.396 227 HE2 LYS 28 2HE LYS 28 13.044 1.844 1.321 228 HE3 LYS 28 1HE LYS 28 12.780 3.524 0.879 229 HZ1 LYS 28 3HZ LYS 28 12.996 3.184 3.273 230 HZ2 LYS 28 1HZ LYS 28 11.672 2.174 3.283 231 HZ3 LYS 28 2HZ LYS 28 11.472 3.804 2.934 232 H LEU 29 H LEU 29 9.070 7.967 0.881 233 HA LEU 29 HA LEU 29 9.571 10.103 0.442 234 HB2 LEU 29 2HB LEU 29 11.746 8.994 -1.347 235 HB3 LEU 29 1HB LEU 29 11.584 10.681 -0.906 236 HG LEU 29 HG LEU 29 12.172 8.416 1.004 237 HD11 LEU 29 1HD1 LEU 29 14.035 8.868 -0.483 238 HD12 LEU 29 2HD1 LEU 29 14.394 9.410 1.156 239 HD13 LEU 29 3HD1 LEU 29 13.954 10.584 -0.085 240 HD21 LEU 29 3HD2 LEU 29 12.614 10.201 2.627 241 HD22 LEU 29 1HD2 LEU 29 10.936 10.222 2.085 242 HD23 LEU 29 2HD2 LEU 29 12.082 11.401 1.449 243 H TRP 30 H TRP 30 10.036 11.567 -1.751 244 HA TRP 30 HA TRP 30 7.610 10.971 -3.263 245 HB2 TRP 30 2HB TRP 30 7.998 13.242 -2.180 246 HB3 TRP 30 1HB TRP 30 9.288 13.482 -3.346 247 HD1 TRP 30 HD TRP 30 8.578 13.850 -5.821 248 HE1 TRP 30 1HE TRP 30 6.348 14.692 -6.899 249 HE3 TRP 30 3HE TRP 30 5.501 13.173 -1.859 250 HZ2 TRP 30 2HZ TRP 30 3.659 15.008 -6.112 251 HZ3 TRP 30 3HZ TRP 30 3.120 13.767 -2.069 252 HH2 TRP 30 HH TRP 30 2.225 14.665 -4.153 Start of MODEL 2 1 H1 TYR 1 H TYR 1 -10.352 6.588 2.752 2 HA TYR 1 HA TYR 1 -11.987 5.908 1.268 3 HB2 TYR 1 2HB TYR 1 -11.897 6.734 -1.127 4 HB3 TYR 1 1HB TYR 1 -12.442 7.888 0.084 5 HD1 TYR 1 2HD TYR 1 -9.682 6.996 -2.206 6 HD2 TYR 1 1HD TYR 1 -11.220 9.896 0.494 7 HE1 TYR 1 2HE TYR 1 -8.051 8.626 -3.023 8 HE2 TYR 1 1HE TYR 1 -9.602 11.533 -0.322 9 HH TYR 1 HH TYR 1 -7.898 11.125 -3.144 10 H CYS 2 H CYS 2 -8.664 6.223 1.028 11 HA CYS 2 HA CYS 2 -8.401 3.458 0.392 12 HB2 CYS 2 2HB CYS 2 -8.564 4.465 -1.903 13 HB3 CYS 2 1HB CYS 2 -7.167 5.470 -1.539 14 H GLN 3 H GLN 3 -5.840 3.150 0.115 15 HA GLN 3 HA GLN 3 -4.782 4.130 2.609 16 HB2 GLN 3 2HB GLN 3 -3.850 2.144 0.561 17 HB3 GLN 3 1HB GLN 3 -2.852 2.581 1.917 18 HG2 GLN 3 2HG GLN 3 -4.054 0.417 2.135 19 HG3 GLN 3 1HG GLN 3 -4.390 1.496 3.463 20 HE21 GLN 3 1HE2 GLN 3 -6.455 2.321 3.657 21 HE22 GLN 3 2HE2 GLN 3 -7.796 1.688 2.786 22 H LYS 4 H LYS 4 -4.149 6.181 2.294 23 HA LYS 4 HA LYS 4 -2.430 6.753 0.000 24 HB2 LYS 4 2HB LYS 4 -3.921 8.592 1.825 25 HB3 LYS 4 1HB LYS 4 -2.850 9.138 0.532 26 HG2 LYS 4 2HG LYS 4 -4.297 7.897 -1.074 27 HG3 LYS 4 1HG LYS 4 -5.393 7.569 0.266 28 HD2 LYS 4 2HD LYS 4 -4.552 10.326 -0.474 29 HD3 LYS 4 1HD LYS 4 -5.914 9.548 -1.276 30 HE2 LYS 4 2HE LYS 4 -6.831 10.911 0.468 31 HE3 LYS 4 1HE LYS 4 -6.942 9.249 1.018 32 HZ1 LYS 4 3HZ LYS 4 -5.067 9.631 2.489 33 HZ2 LYS 4 1HZ LYS 4 -6.223 10.824 2.712 34 HZ3 LYS 4 2HZ LYS 4 -4.837 11.178 1.845 35 H TRP 5 H TRP 5 -0.478 6.664 0.288 36 HA TRP 5 HA TRP 5 1.568 6.345 1.212 37 HB2 TRP 5 2HB TRP 5 1.075 8.863 1.722 38 HB3 TRP 5 1HB TRP 5 0.830 8.341 3.381 39 HD1 TRP 5 HD TRP 5 3.486 6.167 2.859 40 HE1 TRP 5 1HE TRP 5 5.822 7.202 3.221 41 HE3 TRP 5 3HE TRP 5 2.273 11.127 2.502 42 HZ2 TRP 5 2HZ TRP 5 6.983 9.740 3.339 43 HZ3 TRP 5 3HZ TRP 5 4.062 12.791 2.748 44 HH2 TRP 5 HH TRP 5 6.370 12.110 3.155 45 H MET 6 H MET 6 1.873 6.663 4.266 46 HA MET 6 HA MET 6 1.715 3.869 4.712 47 HB2 MET 6 2HB MET 6 2.532 4.337 6.980 48 HB3 MET 6 1HB MET 6 3.476 5.129 5.734 49 HG2 MET 6 2HG MET 6 2.189 7.222 6.229 50 HG3 MET 6 1HG MET 6 1.494 6.380 7.613 51 HE1 MET 6 3HE MET 6 5.159 6.394 6.038 52 HE2 MET 6 1HE MET 6 5.946 7.532 7.131 53 HE3 MET 6 2HE MET 6 4.651 8.079 6.069 54 H TRP 7 H TRP 7 0.006 2.849 4.699 55 HA TRP 7 HA TRP 7 -1.927 3.128 6.895 56 HB2 TRP 7 2HB TRP 7 -2.661 2.909 3.951 57 HB3 TRP 7 1HB TRP 7 -3.783 2.486 5.219 58 HD1 TRP 7 HD TRP 7 -1.662 5.696 4.743 59 HE1 TRP 7 1HE TRP 7 -3.262 7.722 4.730 60 HE3 TRP 7 3HE TRP 7 -6.067 3.233 5.187 61 HZ2 TRP 7 2HZ TRP 7 -6.017 8.197 4.857 62 HZ3 TRP 7 3HZ TRP 7 -8.158 4.544 5.204 63 HH2 TRP 7 HH TRP 7 -8.109 6.980 5.037 64 H THR 8 H THR 8 -3.417 0.955 6.671 65 HA THR 8 HA THR 8 -1.498 -1.190 6.446 66 HB THR 8 HB THR 8 -3.426 -2.453 7.571 67 HG1 THR 8 1HG THR 8 -5.187 -1.363 7.801 68 HG21 THR 8 3HG2 THR 8 -2.142 -0.107 8.979 69 HG22 THR 8 1HG2 THR 8 -1.423 -1.702 8.766 70 HG23 THR 8 2HG2 THR 8 -2.857 -1.508 9.776 71 H CYS 9 H CYS 9 -2.011 -3.174 5.321 72 HA CYS 9 HA CYS 9 -3.998 -2.822 3.210 73 HB2 CYS 9 2HB CYS 9 -2.419 -3.990 1.688 74 HB3 CYS 9 1HB CYS 9 -1.853 -2.414 2.231 75 H ASP 10 H ASP 10 -4.387 -4.991 2.088 76 HA ASP 10 HA ASP 10 -4.046 -7.358 3.739 77 HB2 ASP 10 2HB ASP 10 -6.748 -6.351 2.767 78 HB3 ASP 10 1HB ASP 10 -6.454 -7.967 3.371 79 H SER 11 H SER 11 -5.156 -9.210 2.291 80 HA SER 11 HA SER 11 -3.942 -9.097 -0.254 81 HB2 SER 11 2HB SER 11 -6.078 -10.972 0.761 82 HB3 SER 11 1HB SER 11 -4.995 -11.267 -0.603 83 HG SER 11 HG SER 11 -4.558 -12.042 1.729 84 H GLU 12 H GLU 12 -7.200 -8.525 0.923 85 HA GLU 12 HA GLU 12 -8.286 -8.132 -1.729 86 HB2 GLU 12 2HB GLU 12 -9.483 -7.511 0.969 87 HB3 GLU 12 1HB GLU 12 -10.335 -7.487 -0.561 88 HG2 GLU 12 2HG GLU 12 -9.924 -9.898 -0.795 89 HG3 GLU 12 1HG GLU 12 -9.150 -9.892 0.792 90 H ARG 13 H ARG 13 -7.610 -6.185 1.119 91 HA ARG 13 HA ARG 13 -8.270 -3.709 -0.146 92 HB2 ARG 13 2HB ARG 13 -8.577 -4.130 2.271 93 HB3 ARG 13 1HB ARG 13 -6.833 -4.247 2.450 94 HG2 ARG 13 2HG ARG 13 -7.312 -2.101 3.138 95 HG3 ARG 13 1HG ARG 13 -6.775 -1.884 1.479 96 HD2 ARG 13 2HD ARG 13 -9.601 -1.880 2.520 97 HD3 ARG 13 1HD ARG 13 -8.678 -0.501 1.935 98 HE ARG 13 HE ARG 13 -9.927 -2.608 0.401 99 HH11 ARG 13 1HH1 ARG 13 -7.760 0.180 0.248 100 HH12 ARG 13 2HH1 ARG 13 -8.251 0.654 -1.319 101 HH21 ARG 13 1HH2 ARG 13 -10.592 -1.932 -1.775 102 HH22 ARG 13 2HH2 ARG 13 -9.862 -0.562 -2.472 103 H LYS 14 H LYS 14 -6.987 -2.881 -1.624 104 HA LYS 14 HA LYS 14 -4.095 -3.292 -1.419 105 HB2 LYS 14 2HB LYS 14 -5.802 -2.689 -3.834 106 HB3 LYS 14 1HB LYS 14 -4.048 -2.802 -3.852 107 HG2 LYS 14 2HG LYS 14 -4.157 -5.110 -3.149 108 HG3 LYS 14 1HG LYS 14 -5.917 -5.023 -3.062 109 HD2 LYS 14 2HD LYS 14 -6.028 -4.626 -5.447 110 HD3 LYS 14 1HD LYS 14 -4.270 -4.605 -5.557 111 HE2 LYS 14 2HE LYS 14 -5.970 -6.944 -4.697 112 HE3 LYS 14 1HE LYS 14 -5.178 -6.766 -6.262 113 HZ1 LYS 14 3HZ LYS 14 -3.878 -8.191 -4.830 114 HZ2 LYS 14 1HZ LYS 14 -3.786 -7.013 -3.628 115 HZ3 LYS 14 2HZ LYS 14 -3.034 -6.779 -5.114 116 H CYS 15 H CYS 15 -2.703 -1.590 -1.833 117 HA CYS 15 HA CYS 15 -3.779 0.926 -0.912 118 HB2 CYS 15 2HB CYS 15 -0.936 -0.047 -1.161 119 HB3 CYS 15 1HB CYS 15 -1.431 1.447 -0.367 120 H CYS 16 H CYS 16 -4.045 2.618 -2.159 121 HA CYS 16 HA CYS 16 -3.748 2.467 -4.935 122 HB2 CYS 16 2HB CYS 16 -4.367 4.821 -3.154 123 HB3 CYS 16 1HB CYS 16 -4.485 4.844 -4.911 124 H GLU 17 H GLU 17 -2.657 4.020 -6.315 125 HA GLU 17 HA GLU 17 -0.908 5.039 -7.210 126 HB2 GLU 17 2HB GLU 17 -0.997 6.550 -5.176 127 HB3 GLU 17 1HB GLU 17 0.188 5.506 -4.407 128 HG2 GLU 17 2HG GLU 17 1.786 6.039 -6.170 129 HG3 GLU 17 1HG GLU 17 0.592 7.071 -6.943 130 H GLY 18 H GLY 18 -1.045 2.224 -6.237 131 HA2 GLY 18 2HA GLY 18 0.203 0.301 -6.439 132 HA3 GLY 18 1HA GLY 18 1.342 1.265 -7.373 133 H MET 19 H MET 19 0.308 1.181 -3.982 134 HA MET 19 HA MET 19 3.114 1.486 -3.279 135 HB2 MET 19 2HB MET 19 0.602 1.874 -1.675 136 HB3 MET 19 1HB MET 19 2.187 1.867 -0.919 137 HG2 MET 19 2HG MET 19 2.866 3.723 -2.376 138 HG3 MET 19 1HG MET 19 1.251 3.744 -3.080 139 HE1 MET 19 3HE MET 19 2.734 6.276 -1.797 140 HE2 MET 19 1HE MET 19 1.380 7.020 -0.952 141 HE3 MET 19 2HE MET 19 1.146 6.331 -2.558 142 H VAL 20 H VAL 20 4.182 0.164 -1.875 143 HA VAL 20 HA VAL 20 3.389 -2.544 -2.267 144 HB VAL 20 HB VAL 20 5.711 -2.020 -2.682 145 HG11 VAL 20 1HG1 VAL 20 7.284 -1.364 -0.953 146 HG12 VAL 20 2HG1 VAL 20 5.967 -1.281 0.209 147 HG13 VAL 20 3HG1 VAL 20 6.009 -0.157 -1.152 148 HG21 VAL 20 3HG2 VAL 20 5.266 -4.281 -1.912 149 HG22 VAL 20 1HG2 VAL 20 5.463 -3.770 -0.236 150 HG23 VAL 20 2HG2 VAL 20 6.842 -3.742 -1.335 151 H CYS 21 H CYS 21 2.535 -3.872 -1.006 152 HA CYS 21 HA CYS 21 1.311 -3.079 1.440 153 HB2 CYS 21 2HB CYS 21 0.318 -4.597 -0.319 154 HB3 CYS 21 1HB CYS 21 1.591 -5.729 0.159 155 H ARG 22 H ARG 22 2.301 -3.175 3.342 156 HA ARG 22 HA ARG 22 3.989 -5.349 4.126 157 HB2 ARG 22 2HB ARG 22 4.744 -2.587 3.567 158 HB3 ARG 22 1HB ARG 22 5.553 -3.316 4.967 159 HG2 ARG 22 2HG ARG 22 5.541 -4.216 2.094 160 HG3 ARG 22 1HG ARG 22 6.900 -3.399 2.879 161 HD2 ARG 22 2HD ARG 22 7.191 -5.309 4.358 162 HD3 ARG 22 1HD ARG 22 5.776 -6.101 3.670 163 HE ARG 22 HE ARG 22 7.156 -5.896 1.506 164 HH11 ARG 22 1HH1 ARG 22 8.485 -6.671 4.715 165 HH12 ARG 22 2HH1 ARG 22 9.765 -7.590 4.100 166 HH21 ARG 22 1HH2 ARG 22 8.910 -7.144 0.691 167 HH22 ARG 22 2HH2 ARG 22 10.018 -7.876 1.763 168 H LEU 23 H LEU 23 4.853 -3.859 6.428 169 HA LEU 23 HA LEU 23 2.804 -4.013 8.304 170 HB2 LEU 23 2HB LEU 23 4.990 -1.928 8.265 171 HB3 LEU 23 1HB LEU 23 4.090 -2.440 9.671 172 HG LEU 23 HG LEU 23 6.021 -4.164 8.121 173 HD11 LEU 23 1HD1 LEU 23 7.435 -3.892 10.080 174 HD12 LEU 23 2HD1 LEU 23 6.263 -2.768 10.769 175 HD13 LEU 23 3HD1 LEU 23 7.122 -2.352 9.284 176 HD21 LEU 23 3HD2 LEU 23 5.804 -5.703 9.999 177 HD22 LEU 23 1HD2 LEU 23 4.242 -5.452 9.224 178 HD23 LEU 23 2HD2 LEU 23 4.613 -4.637 10.742 179 H TRP 24 H TRP 24 3.920 -1.266 6.477 180 HA TRP 24 HA TRP 24 1.238 -0.162 6.391 181 HB2 TRP 24 2HB TRP 24 3.800 1.275 7.071 182 HB3 TRP 24 1HB TRP 24 2.484 2.138 6.307 183 HD1 TRP 24 HD TRP 24 0.177 2.245 7.756 184 HE1 TRP 24 1HE TRP 24 -0.141 2.408 10.332 185 HE3 TRP 24 3HE TRP 24 4.750 0.649 9.183 186 HZ2 TRP 24 2HZ TRP 24 1.408 1.927 12.652 187 HZ3 TRP 24 3HZ TRP 24 5.297 0.529 11.596 188 HH2 TRP 24 HH TRP 24 3.643 1.161 13.287 189 H CYS 25 H CYS 25 0.741 0.410 4.348 190 HA CYS 25 HA CYS 25 2.583 -0.136 2.238 191 HB2 CYS 25 2HB CYS 25 -0.060 1.313 2.253 192 HB3 CYS 25 1HB CYS 25 0.890 1.033 0.799 193 H LYS 26 H LYS 26 3.996 1.151 1.391 194 HA LYS 26 HA LYS 26 3.832 4.015 1.716 195 HB2 LYS 26 2HB LYS 26 6.230 2.334 2.523 196 HB3 LYS 26 1HB LYS 26 6.223 4.079 2.390 197 HG2 LYS 26 2HG LYS 26 4.641 4.208 4.248 198 HG3 LYS 26 1HG LYS 26 4.648 2.445 4.376 199 HD2 LYS 26 2HD LYS 26 7.036 2.476 4.869 200 HD3 LYS 26 1HD LYS 26 7.064 4.228 4.678 201 HE2 LYS 26 2HE LYS 26 5.465 4.409 6.556 202 HE3 LYS 26 1HE LYS 26 5.575 2.666 6.770 203 HZ1 LYS 26 3HZ LYS 26 7.874 2.864 7.322 204 HZ2 LYS 26 1HZ LYS 26 7.004 3.932 8.279 205 HZ3 LYS 26 2HZ LYS 26 7.890 4.523 6.978 206 H LYS 27 H LYS 27 5.894 4.793 0.466 207 HA LYS 27 HA LYS 27 6.365 3.057 -1.801 208 HB2 LYS 27 2HB LYS 27 6.548 5.187 -3.181 209 HB3 LYS 27 1HB LYS 27 4.926 4.739 -2.689 210 HG2 LYS 27 2HG LYS 27 5.032 6.418 -0.890 211 HG3 LYS 27 1HG LYS 27 6.648 6.876 -1.438 212 HD2 LYS 27 2HD LYS 27 5.810 7.601 -3.548 213 HD3 LYS 27 1HD LYS 27 4.216 6.935 -3.216 214 HE2 LYS 27 2HE LYS 27 3.964 8.565 -1.373 215 HE3 LYS 27 1HE LYS 27 5.533 9.249 -1.799 216 HZ1 LYS 27 3HZ LYS 27 3.271 9.059 -3.702 217 HZ2 LYS 27 1HZ LYS 27 4.691 9.923 -3.908 218 HZ3 LYS 27 2HZ LYS 27 3.562 10.454 -2.782 219 H LYS 28 H LYS 28 8.453 3.880 -2.924 220 HA LYS 28 HA LYS 28 10.357 4.043 -0.760 221 HB2 LYS 28 2HB LYS 28 10.876 3.699 -3.709 222 HB3 LYS 28 1HB LYS 28 12.038 3.488 -2.407 223 HG2 LYS 28 2HG LYS 28 9.582 1.830 -2.854 224 HG3 LYS 28 1HG LYS 28 11.235 1.347 -3.270 225 HD2 LYS 28 2HD LYS 28 11.804 1.472 -0.853 226 HD3 LYS 28 1HD LYS 28 10.126 1.887 -0.501 227 HE2 LYS 28 2HE LYS 28 9.393 -0.249 -1.467 228 HE3 LYS 28 1HE LYS 28 11.069 -0.661 -1.815 229 HZ1 LYS 28 3HZ LYS 28 10.334 -1.742 0.182 230 HZ2 LYS 28 1HZ LYS 28 9.906 -0.277 0.901 231 HZ3 LYS 28 2HZ LYS 28 11.517 -0.615 0.565 232 H LEU 29 H LEU 29 10.979 5.848 -0.100 233 HA LEU 29 HA LEU 29 10.918 8.185 -1.831 234 HB2 LEU 29 2HB LEU 29 11.152 7.913 1.154 235 HB3 LEU 29 1HB LEU 29 11.577 9.405 0.358 236 HG LEU 29 HG LEU 29 9.243 9.616 -0.461 237 HD11 LEU 29 1HD1 LEU 29 8.685 7.202 1.246 238 HD12 LEU 29 2HD1 LEU 29 8.622 7.262 -0.512 239 HD13 LEU 29 3HD1 LEU 29 7.484 8.215 0.445 240 HD21 LEU 29 3HD2 LEU 29 9.978 10.660 1.615 241 HD22 LEU 29 1HD2 LEU 29 9.468 9.234 2.510 242 HD23 LEU 29 2HD2 LEU 29 8.271 10.220 1.663 243 H TRP 30 H TRP 30 12.621 7.746 -3.113 244 HA TRP 30 HA TRP 30 14.724 7.898 -3.885 245 HB2 TRP 30 2HB TRP 30 15.377 9.280 -1.272 246 HB3 TRP 30 1HB TRP 30 16.328 9.346 -2.750 247 HD1 TRP 30 HD TRP 30 13.850 11.254 -0.901 248 HE1 TRP 30 1HE TRP 30 12.748 13.072 -2.363 249 HE3 TRP 30 3HE TRP 30 15.343 9.623 -5.505 250 HZ2 TRP 30 2HZ TRP 30 12.540 13.718 -5.081 251 HZ3 TRP 30 3HZ TRP 30 14.636 10.899 -7.487 252 HH2 TRP 30 HH TRP 30 13.262 12.901 -7.272 Start of MODEL 3 1 H1 TYR 1 H TYR 1 -10.165 1.672 2.425 2 HA TYR 1 HA TYR 1 -11.234 3.542 0.678 3 HB2 TYR 1 2HB TYR 1 -9.804 4.578 3.134 4 HB3 TYR 1 1HB TYR 1 -9.968 5.504 1.652 5 HD1 TYR 1 1HD TYR 1 -12.263 6.124 0.874 6 HD2 TYR 1 2HD TYR 1 -11.542 4.516 4.734 7 HE1 TYR 1 1HE TYR 1 -14.399 7.013 1.625 8 HE2 TYR 1 2HE TYR 1 -13.701 5.393 5.505 9 HH TYR 1 HH TYR 1 -15.252 7.197 4.877 10 H CYS 2 H CYS 2 -9.163 4.869 -0.114 11 HA CYS 2 HA CYS 2 -7.211 2.890 -0.729 12 HB2 CYS 2 2HB CYS 2 -7.696 5.687 -1.614 13 HB3 CYS 2 1HB CYS 2 -6.095 4.995 -1.838 14 H GLN 3 H GLN 3 -5.053 3.044 -0.370 15 HA GLN 3 HA GLN 3 -4.475 3.901 2.313 16 HB2 GLN 3 2HB GLN 3 -3.005 2.229 0.271 17 HB3 GLN 3 1HB GLN 3 -2.272 2.706 1.784 18 HG2 GLN 3 2HG GLN 3 -3.144 0.391 1.814 19 HG3 GLN 3 1HG GLN 3 -3.875 1.405 3.043 20 HE21 GLN 3 1HE2 GLN 3 -6.029 1.864 2.914 21 HE22 GLN 3 2HE2 GLN 3 -7.108 1.103 1.824 22 H LYS 4 H LYS 4 -3.988 6.024 2.428 23 HA LYS 4 HA LYS 4 -2.293 7.202 0.348 24 HB2 LYS 4 2HB LYS 4 -3.885 8.425 2.583 25 HB3 LYS 4 1HB LYS 4 -2.874 9.360 1.475 26 HG2 LYS 4 2HG LYS 4 -4.273 8.463 -0.378 27 HG3 LYS 4 1HG LYS 4 -5.328 7.747 0.841 28 HD2 LYS 4 2HD LYS 4 -4.621 10.628 0.597 29 HD3 LYS 4 1HD LYS 4 -6.140 9.929 0.008 30 HE2 LYS 4 2HE LYS 4 -6.584 9.208 2.394 31 HE3 LYS 4 1HE LYS 4 -5.166 10.138 2.870 32 HZ1 LYS 4 3HZ LYS 4 -7.631 11.208 1.621 33 HZ2 LYS 4 1HZ LYS 4 -6.252 12.125 1.940 34 HZ3 LYS 4 2HZ LYS 4 -7.109 11.461 3.205 35 H TRP 5 H TRP 5 -0.341 7.136 0.662 36 HA TRP 5 HA TRP 5 1.694 6.552 1.573 37 HB2 TRP 5 2HB TRP 5 1.038 9.012 2.511 38 HB3 TRP 5 1HB TRP 5 1.161 8.145 4.038 39 HD1 TRP 5 HD TRP 5 3.742 6.475 3.870 40 HE1 TRP 5 1HE TRP 5 6.042 7.528 3.454 41 HE3 TRP 5 3HE TRP 5 2.275 10.883 1.722 42 HZ2 TRP 5 2HZ TRP 5 7.106 9.885 2.375 43 HZ3 TRP 5 3HZ TRP 5 4.007 12.477 1.037 44 HH2 TRP 5 HH TRP 5 6.369 11.985 1.356 45 H MET 6 H MET 6 1.990 6.551 4.643 46 HA MET 6 HA MET 6 1.697 3.765 4.908 47 HB2 MET 6 2HB MET 6 2.254 4.041 7.310 48 HB3 MET 6 1HB MET 6 3.394 4.783 6.206 49 HG2 MET 6 2HG MET 6 2.516 6.970 6.718 50 HG3 MET 6 1HG MET 6 1.252 6.254 7.721 51 HE1 MET 6 3HE MET 6 3.453 8.557 8.611 52 HE2 MET 6 1HE MET 6 3.715 8.023 10.268 53 HE3 MET 6 2HE MET 6 2.086 8.027 9.588 54 H TRP 7 H TRP 7 -0.029 2.788 4.753 55 HA TRP 7 HA TRP 7 -2.112 3.056 6.832 56 HB2 TRP 7 2HB TRP 7 -2.530 2.864 3.854 57 HB3 TRP 7 1HB TRP 7 -3.726 2.218 4.958 58 HD1 TRP 7 HD TRP 7 -1.928 5.644 4.970 59 HE1 TRP 7 1HE TRP 7 -3.750 7.488 4.933 60 HE3 TRP 7 3HE TRP 7 -6.033 2.688 4.739 61 HZ2 TRP 7 2HZ TRP 7 -6.537 7.638 4.824 62 HZ3 TRP 7 3HZ TRP 7 -8.265 3.748 4.662 63 HH2 TRP 7 HH TRP 7 -8.489 6.190 4.701 64 H THR 8 H THR 8 -3.608 0.845 6.391 65 HA THR 8 HA THR 8 -1.605 -1.234 6.365 66 HB THR 8 HB THR 8 -3.406 -2.556 7.450 67 HG1 THR 8 1HG THR 8 -5.299 -1.655 7.151 68 HG21 THR 8 3HG2 THR 8 -1.663 -1.501 8.779 69 HG22 THR 8 1HG2 THR 8 -3.200 -1.442 9.640 70 HG23 THR 8 2HG2 THR 8 -2.588 0.002 8.831 71 H CYS 9 H CYS 9 -1.817 -3.030 5.013 72 HA CYS 9 HA CYS 9 -3.933 -2.863 2.996 73 HB2 CYS 9 2HB CYS 9 -2.383 -4.229 1.568 74 HB3 CYS 9 1HB CYS 9 -1.786 -2.614 1.928 75 H ASP 10 H ASP 10 -4.530 -5.058 2.141 76 HA ASP 10 HA ASP 10 -4.421 -7.160 4.183 77 HB2 ASP 10 2HB ASP 10 -6.993 -6.107 2.949 78 HB3 ASP 10 1HB ASP 10 -6.854 -7.498 3.998 79 H SER 11 H SER 11 -6.146 -8.918 2.920 80 HA SER 11 HA SER 11 -4.829 -9.547 0.484 81 HB2 SER 11 2HB SER 11 -7.499 -10.562 1.508 82 HB3 SER 11 1HB SER 11 -6.440 -11.365 0.346 83 HG SER 11 HG SER 11 -5.086 -11.926 1.909 84 H GLU 12 H GLU 12 -7.960 -8.258 1.377 85 HA GLU 12 HA GLU 12 -8.860 -7.726 -1.268 86 HB2 GLU 12 2HB GLU 12 -9.830 -6.724 1.421 87 HB3 GLU 12 1HB GLU 12 -10.640 -6.391 -0.095 88 HG2 GLU 12 2HG GLU 12 -11.754 -8.177 1.134 89 HG3 GLU 12 1HG GLU 12 -11.108 -8.769 -0.388 90 H ARG 13 H ARG 13 -7.630 -5.732 1.375 91 HA ARG 13 HA ARG 13 -7.584 -3.381 -0.236 92 HB2 ARG 13 2HB ARG 13 -6.898 -3.962 2.549 93 HB3 ARG 13 1HB ARG 13 -5.970 -2.681 1.787 94 HG2 ARG 13 2HG ARG 13 -7.791 -1.684 2.842 95 HG3 ARG 13 1HG ARG 13 -8.046 -1.670 1.090 96 HD2 ARG 13 2HD ARG 13 -10.115 -2.246 2.329 97 HD3 ARG 13 1HD ARG 13 -9.588 -3.512 1.222 98 HE ARG 13 HE ARG 13 -8.525 -4.030 3.773 99 HH11 ARG 13 1HH1 ARG 13 -11.684 -3.914 2.189 100 HH12 ARG 13 2HH1 ARG 13 -12.395 -5.112 3.153 101 HH21 ARG 13 1HH2 ARG 13 -9.496 -5.703 5.124 102 HH22 ARG 13 2HH2 ARG 13 -11.107 -6.168 4.868 103 H LYS 14 H LYS 14 -6.268 -2.919 -1.586 104 HA LYS 14 HA LYS 14 -3.481 -3.703 -1.235 105 HB2 LYS 14 2HB LYS 14 -5.013 -3.560 -3.842 106 HB3 LYS 14 1HB LYS 14 -3.257 -3.656 -3.757 107 HG2 LYS 14 2HG LYS 14 -3.477 -5.792 -2.521 108 HG3 LYS 14 1HG LYS 14 -5.223 -5.704 -2.753 109 HD2 LYS 14 2HD LYS 14 -4.928 -5.778 -5.161 110 HD3 LYS 14 1HD LYS 14 -3.177 -5.754 -4.968 111 HE2 LYS 14 2HE LYS 14 -3.913 -8.016 -5.418 112 HE3 LYS 14 1HE LYS 14 -3.299 -7.904 -3.774 113 HZ1 LYS 14 3HZ LYS 14 -5.365 -9.200 -4.022 114 HZ2 LYS 14 1HZ LYS 14 -6.170 -7.814 -4.505 115 HZ3 LYS 14 2HZ LYS 14 -5.560 -7.935 -2.930 116 H CYS 15 H CYS 15 -1.963 -2.172 -1.745 117 HA CYS 15 HA CYS 15 -2.871 0.337 -0.842 118 HB2 CYS 15 2HB CYS 15 -0.131 -0.228 -1.885 119 HB3 CYS 15 1HB CYS 15 -0.688 0.888 -0.627 120 H CYS 16 H CYS 16 -3.787 1.717 -2.054 121 HA CYS 16 HA CYS 16 -3.771 1.821 -4.863 122 HB2 CYS 16 2HB CYS 16 -4.568 3.952 -2.881 123 HB3 CYS 16 1HB CYS 16 -4.909 4.023 -4.606 124 H GLU 17 H GLU 17 -3.107 3.723 -6.179 125 HA GLU 17 HA GLU 17 -1.655 5.150 -7.041 126 HB2 GLU 17 2HB GLU 17 -2.085 6.356 -4.847 127 HB3 GLU 17 1HB GLU 17 -0.625 5.603 -4.234 128 HG2 GLU 17 2HG GLU 17 -0.230 7.893 -4.933 129 HG3 GLU 17 1HG GLU 17 0.683 6.735 -5.910 130 H GLY 18 H GLY 18 -1.044 2.287 -6.325 131 HA2 GLY 18 2HA GLY 18 0.631 0.819 -6.877 132 HA3 GLY 18 1HA GLY 18 1.497 2.180 -7.573 133 H MET 19 H MET 19 0.464 1.590 -4.259 134 HA MET 19 HA MET 19 3.219 2.065 -3.423 135 HB2 MET 19 2HB MET 19 0.693 2.014 -1.756 136 HB3 MET 19 1HB MET 19 2.305 2.335 -1.124 137 HG2 MET 19 2HG MET 19 2.431 4.289 -2.659 138 HG3 MET 19 1HG MET 19 0.751 3.997 -3.087 139 HE1 MET 19 3HE MET 19 1.712 6.788 -2.106 140 HE2 MET 19 1HE MET 19 0.489 7.218 -0.912 141 HE3 MET 19 2HE MET 19 0.013 6.440 -2.414 142 H VAL 20 H VAL 20 4.055 0.754 -1.570 143 HA VAL 20 HA VAL 20 3.847 -2.040 -2.322 144 HB VAL 20 HB VAL 20 5.568 -0.736 -0.194 145 HG11 VAL 20 1HG1 VAL 20 6.972 -2.737 -0.376 146 HG12 VAL 20 2HG1 VAL 20 5.822 -3.434 -1.516 147 HG13 VAL 20 3HG1 VAL 20 5.334 -3.130 0.150 148 HG21 VAL 20 3HG2 VAL 20 7.386 -0.826 -1.822 149 HG22 VAL 20 1HG2 VAL 20 6.066 0.204 -2.374 150 HG23 VAL 20 2HG2 VAL 20 6.258 -1.417 -3.042 151 H CYS 21 H CYS 21 2.749 -3.549 -1.205 152 HA CYS 21 HA CYS 21 1.347 -2.832 1.213 153 HB2 CYS 21 2HB CYS 21 0.161 -4.230 -0.380 154 HB3 CYS 21 1HB CYS 21 1.470 -5.402 -0.395 155 H ARG 22 H ARG 22 2.060 -3.213 3.185 156 HA ARG 22 HA ARG 22 3.966 -5.263 3.832 157 HB2 ARG 22 2HB ARG 22 5.133 -3.060 2.860 158 HB3 ARG 22 1HB ARG 22 4.765 -2.427 4.452 159 HG2 ARG 22 2HG ARG 22 7.029 -3.226 4.416 160 HG3 ARG 22 1HG ARG 22 6.075 -4.298 5.442 161 HD2 ARG 22 2HD ARG 22 5.907 -5.914 3.621 162 HD3 ARG 22 1HD ARG 22 6.788 -4.821 2.558 163 HE ARG 22 HE ARG 22 8.349 -5.306 4.817 164 HH11 ARG 22 1HH1 ARG 22 7.102 -7.114 2.031 165 HH12 ARG 22 2HH1 ARG 22 8.416 -8.176 1.950 166 HH21 ARG 22 1HH2 ARG 22 10.173 -6.772 4.704 167 HH22 ARG 22 2HH2 ARG 22 10.198 -7.972 3.492 168 H LEU 23 H LEU 23 4.606 -3.814 6.342 169 HA LEU 23 HA LEU 23 2.245 -4.264 7.853 170 HB2 LEU 23 2HB LEU 23 4.598 -2.492 8.599 171 HB3 LEU 23 1HB LEU 23 3.420 -3.165 9.697 172 HG LEU 23 HG LEU 23 5.445 -4.762 8.132 173 HD11 LEU 23 1HD1 LEU 23 6.480 -3.422 9.875 174 HD12 LEU 23 2HD1 LEU 23 6.499 -5.132 10.304 175 HD13 LEU 23 3HD1 LEU 23 5.330 -4.048 11.057 176 HD21 LEU 23 3HD2 LEU 23 4.717 -6.635 9.543 177 HD22 LEU 23 1HD2 LEU 23 3.398 -6.031 8.541 178 HD23 LEU 23 2HD2 LEU 23 3.471 -5.613 10.253 179 H TRP 24 H TRP 24 3.739 -1.494 6.396 180 HA TRP 24 HA TRP 24 1.201 -0.079 6.440 181 HB2 TRP 24 2HB TRP 24 3.957 1.036 6.940 182 HB3 TRP 24 1HB TRP 24 2.635 2.046 6.399 183 HD1 TRP 24 HD TRP 24 0.534 2.254 8.149 184 HE1 TRP 24 1HE TRP 24 0.568 2.258 10.745 185 HE3 TRP 24 3HE TRP 24 5.081 0.149 8.844 186 HZ2 TRP 24 2HZ TRP 24 2.361 1.454 12.805 187 HZ3 TRP 24 3HZ TRP 24 5.917 -0.208 11.143 188 HH2 TRP 24 HH TRP 24 4.568 0.440 13.079 189 H CYS 25 H CYS 25 0.594 0.458 4.490 190 HA CYS 25 HA CYS 25 2.091 -0.087 2.127 191 HB2 CYS 25 2HB CYS 25 -0.277 1.731 2.561 192 HB3 CYS 25 1HB CYS 25 0.372 1.269 0.996 193 H LYS 26 H LYS 26 3.652 1.164 1.283 194 HA LYS 26 HA LYS 26 3.457 4.027 1.586 195 HB2 LYS 26 2HB LYS 26 5.867 2.469 2.518 196 HB3 LYS 26 1HB LYS 26 5.968 4.170 2.079 197 HG2 LYS 26 2HG LYS 26 4.211 4.643 3.768 198 HG3 LYS 26 1HG LYS 26 4.271 2.963 4.243 199 HD2 LYS 26 2HD LYS 26 6.671 4.766 4.311 200 HD3 LYS 26 1HD LYS 26 5.599 4.535 5.692 201 HE2 LYS 26 2HE LYS 26 6.037 2.111 5.533 202 HE3 LYS 26 1HE LYS 26 7.218 2.450 4.263 203 HZ1 LYS 26 3HZ LYS 26 7.336 3.468 7.048 204 HZ2 LYS 26 1HZ LYS 26 8.481 3.775 5.850 205 HZ3 LYS 26 2HZ LYS 26 8.265 2.211 6.441 206 H LYS 27 H LYS 27 4.571 5.209 0.074 207 HA LYS 27 HA LYS 27 4.765 3.816 -2.439 208 HB2 LYS 27 2HB LYS 27 4.989 6.057 -3.437 209 HB3 LYS 27 1HB LYS 27 3.591 5.951 -2.387 210 HG2 LYS 27 2HG LYS 27 4.854 7.138 -0.638 211 HG3 LYS 27 1HG LYS 27 6.221 7.274 -1.751 212 HD2 LYS 27 2HD LYS 27 4.773 8.480 -3.342 213 HD3 LYS 27 1HD LYS 27 3.452 8.385 -2.186 214 HE2 LYS 27 2HE LYS 27 4.798 9.675 -0.573 215 HE3 LYS 27 1HE LYS 27 6.085 9.794 -1.770 216 HZ1 LYS 27 3HZ LYS 27 4.759 11.794 -1.774 217 HZ2 LYS 27 1HZ LYS 27 3.349 10.931 -2.017 218 HZ3 LYS 27 2HZ LYS 27 4.507 10.999 -3.226 219 H LYS 28 H LYS 28 6.587 4.403 -3.927 220 HA LYS 28 HA LYS 28 9.048 3.742 -2.611 221 HB2 LYS 28 2HB LYS 28 8.447 4.346 -5.508 222 HB3 LYS 28 1HB LYS 28 10.061 3.988 -4.935 223 HG2 LYS 28 2HG LYS 28 9.158 2.013 -5.948 224 HG3 LYS 28 1HG LYS 28 9.249 1.740 -4.213 225 HD2 LYS 28 2HD LYS 28 6.851 2.189 -4.018 226 HD3 LYS 28 1HD LYS 28 6.776 2.521 -5.749 227 HE2 LYS 28 2HE LYS 28 7.601 -0.116 -4.540 228 HE3 LYS 28 1HE LYS 28 5.984 0.249 -5.125 229 HZ1 LYS 28 3HZ LYS 28 8.454 0.236 -6.782 230 HZ2 LYS 28 1HZ LYS 28 6.894 0.579 -7.327 231 HZ3 LYS 28 2HZ LYS 28 7.268 -0.957 -6.754 232 H LEU 29 H LEU 29 9.962 5.230 -1.490 233 HA LEU 29 HA LEU 29 10.305 7.885 -2.660 234 HB2 LEU 29 2HB LEU 29 10.309 8.767 -0.314 235 HB3 LEU 29 1HB LEU 29 8.774 8.167 -0.889 236 HG LEU 29 HG LEU 29 9.301 6.025 0.417 237 HD11 LEU 29 1HD1 LEU 29 11.666 6.373 0.811 238 HD12 LEU 29 2HD1 LEU 29 10.786 6.238 2.333 239 HD13 LEU 29 3HD1 LEU 29 11.313 7.819 1.758 240 HD21 LEU 29 3HD2 LEU 29 8.860 8.595 1.901 241 HD22 LEU 29 1HD2 LEU 29 8.476 6.980 2.494 242 HD23 LEU 29 2HD2 LEU 29 7.625 7.629 1.090 243 H TRP 30 H TRP 30 12.246 9.012 -2.081 244 HA TRP 30 HA TRP 30 14.406 7.227 -1.197 245 HB2 TRP 30 2HB TRP 30 14.525 9.404 -3.300 246 HB3 TRP 30 1HB TRP 30 15.930 8.555 -2.689 247 HD1 TRP 30 HD TRP 30 13.155 8.304 -5.129 248 HE1 TRP 30 1HE TRP 30 13.402 6.137 -6.543 249 HE3 TRP 30 3HE TRP 30 16.804 6.011 -2.421 250 HZ2 TRP 30 2HZ TRP 30 14.953 3.776 -6.478 251 HZ3 TRP 30 3HZ TRP 30 17.615 3.805 -3.147 252 HH2 TRP 30 HH TRP 30 16.705 2.716 -5.134 Start of MODEL 4 1 H1 TYR 1 H TYR 1 -11.659 2.265 0.233 2 HA TYR 1 HA TYR 1 -10.941 3.960 2.297 3 HB2 TYR 1 2HB TYR 1 -10.340 1.053 2.802 4 HB3 TYR 1 1HB TYR 1 -9.587 2.377 3.663 5 HD1 TYR 1 2HD TYR 1 -10.894 3.703 5.291 6 HD2 TYR 1 1HD TYR 1 -12.585 0.324 3.338 7 HE1 TYR 1 2HE TYR 1 -12.658 3.624 6.981 8 HE2 TYR 1 1HE TYR 1 -14.368 0.233 5.035 9 HH TYR 1 HH TYR 1 -14.952 2.762 7.222 10 H CYS 2 H CYS 2 -9.518 4.945 1.040 11 HA CYS 2 HA CYS 2 -7.651 3.352 -0.519 12 HB2 CYS 2 2HB CYS 2 -8.789 5.046 -1.802 13 HB3 CYS 2 1HB CYS 2 -8.299 6.287 -0.642 14 H GLN 3 H GLN 3 -5.599 3.642 -0.394 15 HA GLN 3 HA GLN 3 -4.659 4.140 2.310 16 HB2 GLN 3 2HB GLN 3 -3.333 2.793 -0.059 17 HB3 GLN 3 1HB GLN 3 -2.528 3.078 1.468 18 HG2 GLN 3 2HG GLN 3 -3.376 0.743 1.110 19 HG3 GLN 3 1HG GLN 3 -3.907 1.484 2.603 20 HE21 GLN 3 1HE2 GLN 3 -6.038 1.784 2.937 21 HE22 GLN 3 2HE2 GLN 3 -7.268 1.303 1.823 22 H LYS 4 H LYS 4 -4.192 6.213 2.618 23 HA LYS 4 HA LYS 4 -2.645 7.620 0.571 24 HB2 LYS 4 2HB LYS 4 -4.297 8.600 2.864 25 HB3 LYS 4 1HB LYS 4 -3.329 9.655 1.824 26 HG2 LYS 4 2HG LYS 4 -4.629 8.920 -0.110 27 HG3 LYS 4 1HG LYS 4 -5.581 7.868 0.941 28 HD2 LYS 4 2HD LYS 4 -5.300 10.792 1.282 29 HD3 LYS 4 1HD LYS 4 -6.632 10.057 0.368 30 HE2 LYS 4 2HE LYS 4 -5.997 9.641 3.310 31 HE3 LYS 4 1HE LYS 4 -7.332 10.578 2.656 32 HZ1 LYS 4 3HZ LYS 4 -8.062 8.417 3.376 33 HZ2 LYS 4 1HZ LYS 4 -7.022 7.612 2.321 34 HZ3 LYS 4 2HZ LYS 4 -8.287 8.562 1.733 35 H TRP 5 H TRP 5 -0.704 7.686 0.828 36 HA TRP 5 HA TRP 5 1.341 7.007 1.603 37 HB2 TRP 5 2HB TRP 5 0.671 9.321 2.853 38 HB3 TRP 5 1HB TRP 5 0.965 8.287 4.253 39 HD1 TRP 5 HD TRP 5 3.556 6.865 4.028 40 HE1 TRP 5 1HE TRP 5 5.773 7.907 3.266 41 HE3 TRP 5 3HE TRP 5 1.767 11.004 1.589 42 HZ2 TRP 5 2HZ TRP 5 6.666 10.139 1.843 43 HZ3 TRP 5 3HZ TRP 5 3.386 12.526 0.549 44 HH2 TRP 5 HH TRP 5 5.781 12.103 0.677 45 H MET 6 H MET 6 1.767 6.697 4.650 46 HA MET 6 HA MET 6 1.613 3.919 4.600 47 HB2 MET 6 2HB MET 6 2.236 3.976 7.008 48 HB3 MET 6 1HB MET 6 3.281 4.947 5.986 49 HG2 MET 6 2HG MET 6 2.186 6.962 6.783 50 HG3 MET 6 1HG MET 6 1.061 5.993 7.735 51 HE1 MET 6 3HE MET 6 1.709 7.435 9.913 52 HE2 MET 6 1HE MET 6 2.836 8.383 8.940 53 HE3 MET 6 2HE MET 6 3.370 7.664 10.458 54 H TRP 7 H TRP 7 -0.173 2.920 4.370 55 HA TRP 7 HA TRP 7 -2.152 3.003 6.543 56 HB2 TRP 7 2HB TRP 7 -2.678 3.030 3.580 57 HB3 TRP 7 1HB TRP 7 -3.807 2.223 4.656 58 HD1 TRP 7 HD TRP 7 -2.111 5.671 5.011 59 HE1 TRP 7 1HE TRP 7 -3.964 7.443 5.338 60 HE3 TRP 7 3HE TRP 7 -6.166 2.675 4.560 61 HZ2 TRP 7 2HZ TRP 7 -6.734 7.547 5.390 62 HZ3 TRP 7 3HZ TRP 7 -8.414 3.691 4.753 63 HH2 TRP 7 HH TRP 7 -8.666 6.096 5.157 64 H THR 8 H THR 8 -3.421 0.859 6.536 65 HA THR 8 HA THR 8 -1.397 -1.144 6.237 66 HB THR 8 HB THR 8 -3.174 -2.532 7.458 67 HG1 THR 8 1HG THR 8 -4.999 -1.527 7.498 68 HG21 THR 8 3HG2 THR 8 -2.601 -1.529 9.624 69 HG22 THR 8 1HG2 THR 8 -2.032 -0.078 8.801 70 HG23 THR 8 2HG2 THR 8 -1.190 -1.610 8.569 71 H CYS 9 H CYS 9 -1.787 -3.089 5.133 72 HA CYS 9 HA CYS 9 -3.812 -2.814 3.055 73 HB2 CYS 9 2HB CYS 9 -2.378 -4.402 1.749 74 HB3 CYS 9 1HB CYS 9 -1.616 -2.854 2.083 75 H ASP 10 H ASP 10 -4.414 -5.094 2.212 76 HA ASP 10 HA ASP 10 -4.628 -7.087 4.309 77 HB2 ASP 10 2HB ASP 10 -7.029 -5.808 2.943 78 HB3 ASP 10 1HB ASP 10 -7.078 -7.355 3.765 79 H SER 11 H SER 11 -6.142 -8.891 3.043 80 HA SER 11 HA SER 11 -4.587 -9.506 0.734 81 HB2 SER 11 2HB SER 11 -7.046 -10.853 1.874 82 HB3 SER 11 1HB SER 11 -5.950 -11.540 0.674 83 HG SER 11 HG SER 11 -4.275 -11.086 2.333 84 H GLU 12 H GLU 12 -7.784 -8.289 1.430 85 HA GLU 12 HA GLU 12 -8.563 -8.176 -1.342 86 HB2 GLU 12 2HB GLU 12 -9.797 -6.984 1.134 87 HB3 GLU 12 1HB GLU 12 -10.535 -6.958 -0.454 88 HG2 GLU 12 2HG GLU 12 -10.689 -9.370 -0.445 89 HG3 GLU 12 1HG GLU 12 -9.856 -9.439 1.106 90 H ARG 13 H ARG 13 -7.163 -6.116 1.053 91 HA ARG 13 HA ARG 13 -7.756 -3.699 -0.414 92 HB2 ARG 13 2HB ARG 13 -7.792 -3.917 2.103 93 HB3 ARG 13 1HB ARG 13 -6.038 -3.959 2.036 94 HG2 ARG 13 2HG ARG 13 -6.674 -1.736 2.554 95 HG3 ARG 13 1HG ARG 13 -6.123 -1.743 0.882 96 HD2 ARG 13 2HD ARG 13 -8.189 -0.425 1.181 97 HD3 ARG 13 1HD ARG 13 -8.415 -1.779 0.076 98 HE ARG 13 HE ARG 13 -9.087 -2.632 2.642 99 HH11 ARG 13 1HH1 ARG 13 -10.321 -0.322 0.301 100 HH12 ARG 13 2HH1 ARG 13 -11.955 -0.518 0.757 101 HH21 ARG 13 1HH2 ARG 13 -11.277 -2.908 3.269 102 HH22 ARG 13 2HH2 ARG 13 -12.533 -2.068 2.484 103 H LYS 14 H LYS 14 -6.541 -3.153 -2.040 104 HA LYS 14 HA LYS 14 -3.671 -3.633 -1.884 105 HB2 LYS 14 2HB LYS 14 -3.635 -3.339 -4.363 106 HB3 LYS 14 1HB LYS 14 -4.544 -4.734 -3.824 107 HG2 LYS 14 2HG LYS 14 -6.617 -3.526 -4.165 108 HG3 LYS 14 1HG LYS 14 -5.705 -2.109 -4.708 109 HD2 LYS 14 2HD LYS 14 -4.745 -3.467 -6.512 110 HD3 LYS 14 1HD LYS 14 -5.722 -4.838 -5.980 111 HE2 LYS 14 2HE LYS 14 -6.784 -2.182 -6.802 112 HE3 LYS 14 1HE LYS 14 -6.690 -3.577 -7.892 113 HZ1 LYS 14 3HZ LYS 14 -8.915 -3.323 -6.933 114 HZ2 LYS 14 1HZ LYS 14 -8.300 -3.415 -5.375 115 HZ3 LYS 14 2HZ LYS 14 -8.237 -4.751 -6.388 116 H CYS 15 H CYS 15 -2.304 -1.972 -1.998 117 HA CYS 15 HA CYS 15 -3.480 0.466 -1.080 118 HB2 CYS 15 2HB CYS 15 -0.621 -0.432 -1.271 119 HB3 CYS 15 1HB CYS 15 -1.174 1.039 -0.445 120 H CYS 16 H CYS 16 -3.742 2.265 -2.025 121 HA CYS 16 HA CYS 16 -3.806 2.711 -4.736 122 HB2 CYS 16 2HB CYS 16 -3.579 4.810 -2.589 123 HB3 CYS 16 1HB CYS 16 -4.276 5.000 -4.189 124 H GLU 17 H GLU 17 -2.681 4.121 -6.108 125 HA GLU 17 HA GLU 17 -1.054 5.206 -7.124 126 HB2 GLU 17 2HB GLU 17 -1.306 6.632 -4.973 127 HB3 GLU 17 1HB GLU 17 0.203 5.873 -4.475 128 HG2 GLU 17 2HG GLU 17 1.382 6.834 -6.322 129 HG3 GLU 17 1HG GLU 17 -0.114 7.419 -7.040 130 H GLY 18 H GLY 18 -0.657 2.389 -6.093 131 HA2 GLY 18 2HA GLY 18 0.878 0.791 -6.764 132 HA3 GLY 18 1HA GLY 18 1.932 2.091 -7.305 133 H MET 19 H MET 19 0.575 1.236 -4.155 134 HA MET 19 HA MET 19 3.255 1.494 -3.034 135 HB2 MET 19 2HB MET 19 0.605 1.057 -1.671 136 HB3 MET 19 1HB MET 19 2.150 1.262 -0.860 137 HG2 MET 19 2HG MET 19 2.311 3.500 -1.627 138 HG3 MET 19 1HG MET 19 0.862 3.311 -2.622 139 HE1 MET 19 3HE MET 19 1.176 5.705 -0.585 140 HE2 MET 19 1HE MET 19 -0.433 5.703 0.128 141 HE3 MET 19 2HE MET 19 -0.236 5.419 -1.603 142 H VAL 20 H VAL 20 3.972 -0.226 -1.546 143 HA VAL 20 HA VAL 20 3.121 -2.852 -2.490 144 HB VAL 20 HB VAL 20 5.514 -2.378 -2.756 145 HG11 VAL 20 1HG1 VAL 20 6.997 -2.105 -0.830 146 HG12 VAL 20 2HG1 VAL 20 5.584 -1.998 0.216 147 HG13 VAL 20 3HG1 VAL 20 5.862 -0.764 -1.015 148 HG21 VAL 20 3HG2 VAL 20 5.015 -4.423 -0.592 149 HG22 VAL 20 1HG2 VAL 20 6.474 -4.321 -1.579 150 HG23 VAL 20 2HG2 VAL 20 4.924 -4.688 -2.332 151 H CYS 21 H CYS 21 2.234 -4.324 -1.161 152 HA CYS 21 HA CYS 21 1.131 -3.519 1.348 153 HB2 CYS 21 2HB CYS 21 0.077 -5.179 -0.270 154 HB3 CYS 21 1HB CYS 21 1.461 -6.194 0.191 155 H ARG 22 H ARG 22 2.342 -3.388 3.077 156 HA ARG 22 HA ARG 22 4.260 -5.433 3.856 157 HB2 ARG 22 2HB ARG 22 4.482 -2.597 3.331 158 HB3 ARG 22 1HB ARG 22 5.606 -3.249 4.532 159 HG2 ARG 22 2HG ARG 22 5.307 -3.880 1.623 160 HG3 ARG 22 1HG ARG 22 6.639 -2.934 2.304 161 HD2 ARG 22 2HD ARG 22 7.602 -5.042 1.981 162 HD3 ARG 22 1HD ARG 22 7.052 -5.081 3.666 163 HE ARG 22 HE ARG 22 5.037 -6.084 2.012 164 HH11 ARG 22 1HH1 ARG 22 8.240 -7.028 3.189 165 HH12 ARG 22 2HH1 ARG 22 7.907 -8.705 3.107 166 HH21 ARG 22 1HH2 ARG 22 4.636 -8.364 1.826 167 HH22 ARG 22 2HH2 ARG 22 5.839 -9.472 2.296 168 H LEU 23 H LEU 23 5.063 -3.975 6.060 169 HA LEU 23 HA LEU 23 2.635 -3.582 7.589 170 HB2 LEU 23 2HB LEU 23 5.559 -3.249 8.360 171 HB3 LEU 23 1HB LEU 23 4.251 -2.817 9.432 172 HG LEU 23 HG LEU 23 3.521 -5.217 9.396 173 HD11 LEU 23 1HD1 LEU 23 4.577 -5.927 7.325 174 HD12 LEU 23 2HD1 LEU 23 5.076 -6.929 8.687 175 HD13 LEU 23 3HD1 LEU 23 6.169 -5.702 8.052 176 HD21 LEU 23 3HD2 LEU 23 4.781 -4.317 11.250 177 HD22 LEU 23 1HD2 LEU 23 6.296 -4.640 10.407 178 HD23 LEU 23 2HD2 LEU 23 5.274 -5.979 10.926 179 H TRP 24 H TRP 24 1.645 -1.979 6.631 180 HA TRP 24 HA TRP 24 0.975 0.036 6.135 181 HB2 TRP 24 2HB TRP 24 3.490 1.002 7.490 182 HB3 TRP 24 1HB TRP 24 2.446 2.088 6.595 183 HD1 TRP 24 HD TRP 24 0.000 2.583 7.666 184 HE1 TRP 24 1HE TRP 24 -0.837 2.422 10.108 185 HE3 TRP 24 3HE TRP 24 3.697 -0.281 9.535 186 HZ2 TRP 24 2HZ TRP 24 0.002 1.211 12.522 187 HZ3 TRP 24 3HZ TRP 24 3.645 -0.932 11.938 188 HH2 TRP 24 HH TRP 24 1.815 -0.186 13.385 189 H CYS 25 H CYS 25 0.721 0.380 4.212 190 HA CYS 25 HA CYS 25 2.717 0.006 2.234 191 HB2 CYS 25 2HB CYS 25 -0.064 1.159 2.119 192 HB3 CYS 25 1HB CYS 25 0.938 0.852 0.709 193 H LYS 26 H LYS 26 4.223 1.454 1.852 194 HA LYS 26 HA LYS 26 3.555 4.286 2.092 195 HB2 LYS 26 2HB LYS 26 6.268 2.921 2.218 196 HB3 LYS 26 1HB LYS 26 5.973 4.646 2.316 197 HG2 LYS 26 2HG LYS 26 4.885 4.427 4.416 198 HG3 LYS 26 1HG LYS 26 4.893 2.672 4.297 199 HD2 LYS 26 2HD LYS 26 6.616 3.340 5.842 200 HD3 LYS 26 1HD LYS 26 7.375 2.722 4.387 201 HE2 LYS 26 2HE LYS 26 6.961 5.669 4.860 202 HE3 LYS 26 1HE LYS 26 8.374 4.823 5.471 203 HZ1 LYS 26 3HZ LYS 26 7.626 5.152 2.590 204 HZ2 LYS 26 1HZ LYS 26 8.920 4.232 3.163 205 HZ3 LYS 26 2HZ LYS 26 8.901 5.878 3.397 206 H LYS 27 H LYS 27 4.357 5.540 0.309 207 HA LYS 27 HA LYS 27 4.409 3.878 -2.067 208 HB2 LYS 27 2HB LYS 27 3.849 5.917 -3.295 209 HB3 LYS 27 1HB LYS 27 2.662 5.523 -2.070 210 HG2 LYS 27 2HG LYS 27 3.709 7.234 -0.607 211 HG3 LYS 27 1HG LYS 27 4.750 7.678 -1.969 212 HD2 LYS 27 2HD LYS 27 2.674 7.960 -3.328 213 HD3 LYS 27 1HD LYS 27 1.764 7.760 -1.841 214 HE2 LYS 27 2HE LYS 27 2.811 9.719 -0.903 215 HE3 LYS 27 1HE LYS 27 3.828 9.882 -2.340 216 HZ1 LYS 27 3HZ LYS 27 2.015 11.352 -2.644 217 HZ2 LYS 27 1HZ LYS 27 0.889 10.155 -2.181 218 HZ3 LYS 27 2HZ LYS 27 1.725 9.993 -3.625 219 H LYS 28 H LYS 28 5.796 4.509 -3.825 220 HA LYS 28 HA LYS 28 8.402 4.849 -2.687 221 HB2 LYS 28 2HB LYS 28 9.208 4.089 -4.955 222 HB3 LYS 28 1HB LYS 28 8.266 2.930 -4.033 223 HG2 LYS 28 2HG LYS 28 6.290 3.520 -5.373 224 HG3 LYS 28 1HG LYS 28 7.295 4.601 -6.343 225 HD2 LYS 28 2HD LYS 28 8.662 2.707 -7.032 226 HD3 LYS 28 1HD LYS 28 7.703 1.630 -6.014 227 HE2 LYS 28 2HE LYS 28 6.965 1.442 -8.307 228 HE3 LYS 28 1HE LYS 28 5.708 2.198 -7.337 229 HZ1 LYS 28 3HZ LYS 28 7.613 3.634 -9.098 230 HZ2 LYS 28 1HZ LYS 28 6.397 4.363 -8.213 231 HZ3 LYS 28 2HZ LYS 28 6.014 3.321 -9.472 232 H LEU 29 H LEU 29 8.938 6.806 -2.357 233 HA LEU 29 HA LEU 29 8.725 8.789 -4.484 234 HB2 LEU 29 2HB LEU 29 9.794 8.980 -1.657 235 HB3 LEU 29 1HB LEU 29 9.938 10.277 -2.813 236 HG LEU 29 HG LEU 29 7.413 10.345 -2.896 237 HD11 LEU 29 1HD1 LEU 29 6.178 9.391 -1.040 238 HD12 LEU 29 2HD1 LEU 29 7.644 8.596 -0.469 239 HD13 LEU 29 3HD1 LEU 29 6.940 8.135 -2.019 240 HD21 LEU 29 3HD2 LEU 29 7.225 11.590 -0.814 241 HD22 LEU 29 1HD2 LEU 29 8.721 11.967 -1.664 242 HD23 LEU 29 2HD2 LEU 29 8.750 10.901 -0.259 243 H TRP 30 H TRP 30 10.836 6.544 -3.099 244 HA TRP 30 HA TRP 30 13.212 7.759 -4.295 245 HB2 TRP 30 2HB TRP 30 13.071 5.192 -2.709 246 HB3 TRP 30 1HB TRP 30 14.499 6.154 -3.047 247 HD1 TRP 30 HD TRP 30 12.850 5.253 -0.204 248 HE1 TRP 30 1HE TRP 30 12.636 7.080 1.600 249 HE3 TRP 30 3HE TRP 30 13.763 9.389 -3.071 250 HZ2 TRP 30 2HZ TRP 30 12.820 9.857 1.797 251 HZ3 TRP 30 3HZ TRP 30 13.718 11.596 -1.985 252 HH2 TRP 30 HH TRP 30 13.255 11.821 0.394 Start of MODEL 5 1 H1 TYR 1 H TYR 1 -11.771 4.590 1.383 2 HA TYR 1 HA TYR 1 -10.420 2.908 3.362 3 HB2 TYR 1 2HB TYR 1 -11.886 2.194 0.822 4 HB3 TYR 1 1HB TYR 1 -11.085 1.051 1.885 5 HD1 TYR 1 1HD TYR 1 -12.009 0.696 4.194 6 HD2 TYR 1 2HD TYR 1 -14.068 2.951 1.240 7 HE1 TYR 1 1HE TYR 1 -14.096 0.409 5.439 8 HE2 TYR 1 2HE TYR 1 -16.152 2.681 2.473 9 HH TYR 1 HH TYR 1 -16.319 1.582 5.634 10 H CYS 2 H CYS 2 -9.533 5.045 1.344 11 HA CYS 2 HA CYS 2 -7.699 3.448 -0.247 12 HB2 CYS 2 2HB CYS 2 -8.753 5.113 -1.497 13 HB3 CYS 2 1HB CYS 2 -8.343 6.377 -0.317 14 H GLN 3 H GLN 3 -5.681 3.561 -0.125 15 HA GLN 3 HA GLN 3 -4.610 4.184 2.503 16 HB2 GLN 3 2HB GLN 3 -3.433 2.628 0.186 17 HB3 GLN 3 1HB GLN 3 -2.529 3.015 1.632 18 HG2 GLN 3 2HG GLN 3 -3.403 0.697 1.570 19 HG3 GLN 3 1HG GLN 3 -3.932 1.582 2.982 20 HE21 GLN 3 1HE2 GLN 3 -6.073 2.052 3.206 21 HE22 GLN 3 2HE2 GLN 3 -7.304 1.397 2.202 22 H LYS 4 H LYS 4 -4.201 6.331 2.559 23 HA LYS 4 HA LYS 4 -2.544 7.427 0.416 24 HB2 LYS 4 2HB LYS 4 -4.131 8.756 2.590 25 HB3 LYS 4 1HB LYS 4 -3.086 9.643 1.464 26 HG2 LYS 4 2HG LYS 4 -4.535 8.569 -0.363 27 HG3 LYS 4 1HG LYS 4 -5.646 8.162 0.946 28 HD2 LYS 4 2HD LYS 4 -4.640 10.907 0.290 29 HD3 LYS 4 1HD LYS 4 -6.216 10.276 -0.188 30 HE2 LYS 4 2HE LYS 4 -6.886 10.107 2.129 31 HE3 LYS 4 1HE LYS 4 -5.274 10.572 2.670 32 HZ1 LYS 4 3HZ LYS 4 -5.604 12.712 1.550 33 HZ2 LYS 4 1HZ LYS 4 -6.724 12.463 2.772 34 HZ3 LYS 4 2HZ LYS 4 -7.176 12.295 1.162 35 H TRP 5 H TRP 5 -0.537 7.355 0.700 36 HA TRP 5 HA TRP 5 1.488 6.929 1.603 37 HB2 TRP 5 2HB TRP 5 1.105 9.297 2.364 38 HB3 TRP 5 1HB TRP 5 0.482 8.684 3.886 39 HD1 TRP 5 HD TRP 5 3.628 7.111 2.358 40 HE1 TRP 5 1HE TRP 5 5.657 7.731 3.828 41 HE3 TRP 5 3HE TRP 5 1.364 10.433 5.476 42 HZ2 TRP 5 2HZ TRP 5 6.211 9.409 6.027 43 HZ3 TRP 5 3HZ TRP 5 2.702 11.511 7.251 44 HH2 TRP 5 HH TRP 5 5.081 11.001 7.512 45 H MET 6 H MET 6 1.951 6.676 4.618 46 HA MET 6 HA MET 6 1.718 3.916 4.690 47 HB2 MET 6 2HB MET 6 2.427 4.127 7.097 48 HB3 MET 6 1HB MET 6 3.478 4.906 5.925 49 HG2 MET 6 2HG MET 6 2.426 7.064 6.517 50 HG3 MET 6 1HG MET 6 1.472 6.221 7.739 51 HE1 MET 6 3HE MET 6 4.093 8.253 9.832 52 HE2 MET 6 1HE MET 6 2.382 7.956 9.537 53 HE3 MET 6 2HE MET 6 3.363 8.747 8.305 54 H TRP 7 H TRP 7 -0.046 2.910 4.595 55 HA TRP 7 HA TRP 7 -2.020 3.124 6.768 56 HB2 TRP 7 2HB TRP 7 -2.582 3.121 3.814 57 HB3 TRP 7 1HB TRP 7 -3.727 2.404 4.933 58 HD1 TRP 7 HD TRP 7 -1.871 5.782 5.133 59 HE1 TRP 7 1HE TRP 7 -3.639 7.645 5.406 60 HE3 TRP 7 3HE TRP 7 -6.045 2.927 4.876 61 HZ2 TRP 7 2HZ TRP 7 -6.438 7.857 5.461 62 HZ3 TRP 7 3HZ TRP 7 -8.250 4.027 5.022 63 HH2 TRP 7 HH TRP 7 -8.414 6.459 5.303 64 H THR 8 H THR 8 -3.420 1.094 6.737 65 HA THR 8 HA THR 8 -1.600 -1.091 6.727 66 HB THR 8 HB THR 8 -3.786 -2.265 7.548 67 HG1 THR 8 1HG THR 8 -5.231 -0.619 6.887 68 HG21 THR 8 3HG2 THR 8 -2.489 -0.017 9.113 69 HG22 THR 8 1HG2 THR 8 -1.885 -1.669 8.998 70 HG23 THR 8 2HG2 THR 8 -3.413 -1.346 9.813 71 H CYS 9 H CYS 9 -1.852 -3.063 5.508 72 HA CYS 9 HA CYS 9 -3.584 -2.725 3.164 73 HB2 CYS 9 2HB CYS 9 -2.000 -4.038 1.860 74 HB3 CYS 9 1HB CYS 9 -1.249 -2.592 2.512 75 H ASP 10 H ASP 10 -4.286 -4.715 2.171 76 HA ASP 10 HA ASP 10 -4.251 -7.067 3.868 77 HB2 ASP 10 2HB ASP 10 -6.717 -5.707 2.746 78 HB3 ASP 10 1HB ASP 10 -6.699 -7.423 3.107 79 H SER 11 H SER 11 -5.422 -8.835 2.344 80 HA SER 11 HA SER 11 -3.789 -8.859 0.006 81 HB2 SER 11 2HB SER 11 -4.348 -10.927 1.317 82 HB3 SER 11 1HB SER 11 -6.026 -10.755 0.808 83 HG SER 11 HG SER 11 -3.744 -11.351 -0.699 84 H GLU 12 H GLU 12 -7.225 -8.521 0.753 85 HA GLU 12 HA GLU 12 -8.022 -8.122 -1.946 86 HB2 GLU 12 2HB GLU 12 -9.401 -7.548 0.663 87 HB3 GLU 12 1HB GLU 12 -10.165 -7.330 -0.903 88 HG2 GLU 12 2HG GLU 12 -9.152 -9.911 0.270 89 HG3 GLU 12 1HG GLU 12 -10.838 -9.432 0.072 90 H ARG 13 H ARG 13 -7.469 -5.970 0.804 91 HA ARG 13 HA ARG 13 -8.149 -3.634 -0.707 92 HB2 ARG 13 2HB ARG 13 -8.419 -3.905 1.804 93 HB3 ARG 13 1HB ARG 13 -6.676 -3.725 1.921 94 HG2 ARG 13 2HG ARG 13 -7.648 -1.606 2.394 95 HG3 ARG 13 1HG ARG 13 -6.901 -1.506 0.802 96 HD2 ARG 13 2HD ARG 13 -9.108 -0.435 0.830 97 HD3 ARG 13 1HD ARG 13 -9.088 -1.818 -0.263 98 HE ARG 13 HE ARG 13 -9.931 -2.763 2.189 99 HH11 ARG 13 1HH1 ARG 13 -11.186 -0.458 -0.191 100 HH12 ARG 13 2HH1 ARG 13 -12.808 -0.708 0.269 101 HH21 ARG 13 1HH2 ARG 13 -12.096 -3.058 2.785 102 HH22 ARG 13 2HH2 ARG 13 -13.354 -2.184 2.020 103 H LYS 14 H LYS 14 -6.876 -2.865 -2.192 104 HA LYS 14 HA LYS 14 -4.002 -3.364 -2.133 105 HB2 LYS 14 2HB LYS 14 -5.833 -2.356 -4.315 106 HB3 LYS 14 1HB LYS 14 -4.090 -2.455 -4.477 107 HG2 LYS 14 2HG LYS 14 -5.935 -4.793 -3.999 108 HG3 LYS 14 1HG LYS 14 -5.238 -4.332 -5.553 109 HD2 LYS 14 2HD LYS 14 -2.969 -4.627 -4.522 110 HD3 LYS 14 1HD LYS 14 -3.769 -5.273 -3.090 111 HE2 LYS 14 2HE LYS 14 -3.965 -6.402 -5.876 112 HE3 LYS 14 1HE LYS 14 -2.960 -7.052 -4.593 113 HZ1 LYS 14 3HZ LYS 14 -5.932 -6.935 -4.617 114 HZ2 LYS 14 1HZ LYS 14 -5.016 -7.523 -3.322 115 HZ3 LYS 14 2HZ LYS 14 -4.985 -8.289 -4.800 116 H CYS 15 H CYS 15 -2.590 -1.819 -1.794 117 HA CYS 15 HA CYS 15 -3.525 0.655 -0.779 118 HB2 CYS 15 2HB CYS 15 -0.778 -0.467 -1.207 119 HB3 CYS 15 1HB CYS 15 -1.107 1.050 -0.338 120 H CYS 16 H CYS 16 -3.861 2.405 -1.808 121 HA CYS 16 HA CYS 16 -3.962 2.832 -4.494 122 HB2 CYS 16 2HB CYS 16 -3.605 4.875 -2.325 123 HB3 CYS 16 1HB CYS 16 -4.274 5.188 -3.921 124 H GLU 17 H GLU 17 -2.789 3.884 -6.036 125 HA GLU 17 HA GLU 17 -1.130 4.783 -7.190 126 HB2 GLU 17 2HB GLU 17 -0.898 6.360 -5.184 127 HB3 GLU 17 1HB GLU 17 0.403 5.320 -4.625 128 HG2 GLU 17 2HG GLU 17 1.563 5.754 -6.808 129 HG3 GLU 17 1HG GLU 17 0.316 6.944 -7.157 130 H GLY 18 H GLY 18 -1.172 1.998 -5.889 131 HA2 GLY 18 2HA GLY 18 -0.039 0.054 -6.425 132 HA3 GLY 18 1HA GLY 18 1.064 1.033 -7.381 133 H MET 19 H MET 19 0.231 0.621 -3.974 134 HA MET 19 HA MET 19 3.053 1.026 -3.302 135 HB2 MET 19 2HB MET 19 0.660 0.753 -1.494 136 HB3 MET 19 1HB MET 19 2.301 1.083 -0.974 137 HG2 MET 19 2HG MET 19 2.242 3.199 -2.144 138 HG3 MET 19 1HG MET 19 0.598 2.860 -2.686 139 HE1 MET 19 3HE MET 19 0.045 5.664 -0.029 140 HE2 MET 19 1HE MET 19 -0.241 5.153 -1.693 141 HE3 MET 19 2HE MET 19 1.398 5.521 -1.151 142 H VAL 20 H VAL 20 4.015 -0.389 -1.710 143 HA VAL 20 HA VAL 20 3.538 -3.175 -2.354 144 HB VAL 20 HB VAL 20 5.597 -1.990 -0.469 145 HG11 VAL 20 1HG1 VAL 20 5.268 -4.387 -0.222 146 HG12 VAL 20 2HG1 VAL 20 6.860 -4.028 -0.889 147 HG13 VAL 20 3HG1 VAL 20 5.575 -4.613 -1.944 148 HG21 VAL 20 3HG2 VAL 20 5.885 -0.945 -2.645 149 HG22 VAL 20 1HG2 VAL 20 5.891 -2.528 -3.422 150 HG23 VAL 20 2HG2 VAL 20 7.202 -2.076 -2.334 151 H CYS 21 H CYS 21 2.431 -4.522 -1.008 152 HA CYS 21 HA CYS 21 1.214 -3.543 1.400 153 HB2 CYS 21 2HB CYS 21 0.227 -5.344 -0.138 154 HB3 CYS 21 1HB CYS 21 1.578 -6.311 0.483 155 H ARG 22 H ARG 22 2.202 -3.443 3.254 156 HA ARG 22 HA ARG 22 4.236 -5.315 4.108 157 HB2 ARG 22 2HB ARG 22 4.369 -2.460 3.518 158 HB3 ARG 22 1HB ARG 22 5.502 -3.099 4.726 159 HG2 ARG 22 2HG ARG 22 5.181 -3.880 1.859 160 HG3 ARG 22 1HG ARG 22 6.431 -2.745 2.394 161 HD2 ARG 22 2HD ARG 22 6.177 -5.654 3.213 162 HD3 ARG 22 1HD ARG 22 7.266 -5.052 1.965 163 HE ARG 22 HE ARG 22 7.772 -3.616 4.275 164 HH11 ARG 22 1HH1 ARG 22 8.138 -6.947 3.117 165 HH12 ARG 22 2HH1 ARG 22 9.426 -7.311 4.166 166 HH21 ARG 22 1HH2 ARG 22 9.551 -4.111 5.683 167 HH22 ARG 22 2HH2 ARG 22 10.275 -5.650 5.641 168 H LEU 23 H LEU 23 4.879 -3.890 6.290 169 HA LEU 23 HA LEU 23 2.349 -3.462 7.644 170 HB2 LEU 23 2HB LEU 23 5.175 -3.126 8.697 171 HB3 LEU 23 1HB LEU 23 3.719 -2.991 9.660 172 HG LEU 23 HG LEU 23 4.716 -5.492 8.308 173 HD11 LEU 23 1HD1 LEU 23 6.068 -4.860 10.212 174 HD12 LEU 23 2HD1 LEU 23 5.104 -6.290 10.577 175 HD13 LEU 23 3HD1 LEU 23 4.621 -4.716 11.211 176 HD21 LEU 23 3HD2 LEU 23 2.286 -5.479 8.385 177 HD22 LEU 23 1HD2 LEU 23 2.330 -5.065 10.101 178 HD23 LEU 23 2HD2 LEU 23 2.929 -6.630 9.555 179 H TRP 24 H TRP 24 1.473 -1.818 6.734 180 HA TRP 24 HA TRP 24 0.908 0.203 6.235 181 HB2 TRP 24 2HB TRP 24 3.352 1.051 7.775 182 HB3 TRP 24 1HB TRP 24 2.387 2.208 6.868 183 HD1 TRP 24 HD TRP 24 -0.128 2.604 7.692 184 HE1 TRP 24 1HE TRP 24 -1.259 2.255 10.005 185 HE3 TRP 24 3HE TRP 24 3.406 -0.280 9.800 186 HZ2 TRP 24 2HZ TRP 24 -0.652 0.917 12.435 187 HZ3 TRP 24 3HZ TRP 24 3.110 -1.084 12.141 188 HH2 TRP 24 HH TRP 24 1.112 -0.483 13.416 189 H CYS 25 H CYS 25 0.710 0.339 4.278 190 HA CYS 25 HA CYS 25 2.757 -0.028 2.359 191 HB2 CYS 25 2HB CYS 25 0.002 1.153 2.126 192 HB3 CYS 25 1HB CYS 25 1.061 0.837 0.761 193 H LYS 26 H LYS 26 3.906 1.402 1.270 194 HA LYS 26 HA LYS 26 3.490 4.239 1.754 195 HB2 LYS 26 2HB LYS 26 6.097 2.705 1.847 196 HB3 LYS 26 1HB LYS 26 5.971 4.458 1.823 197 HG2 LYS 26 2HG LYS 26 5.027 4.537 3.969 198 HG3 LYS 26 1HG LYS 26 4.646 2.817 3.954 199 HD2 LYS 26 2HD LYS 26 6.553 3.279 5.401 200 HD3 LYS 26 1HD LYS 26 7.008 2.285 4.023 201 HE2 LYS 26 2HE LYS 26 7.925 4.256 2.899 202 HE3 LYS 26 1HE LYS 26 7.448 5.249 4.279 203 HZ1 LYS 26 3HZ LYS 26 9.796 4.580 4.330 204 HZ2 LYS 26 1HZ LYS 26 9.332 2.968 4.430 205 HZ3 LYS 26 2HZ LYS 26 8.943 4.030 5.669 206 H LYS 27 H LYS 27 4.319 5.487 0.002 207 HA LYS 27 HA LYS 27 3.785 4.298 -2.517 208 HB2 LYS 27 2HB LYS 27 4.318 6.505 -3.439 209 HB3 LYS 27 1HB LYS 27 3.234 6.631 -2.067 210 HG2 LYS 27 2HG LYS 27 5.413 7.084 -0.718 211 HG3 LYS 27 1HG LYS 27 6.101 7.451 -2.300 212 HD2 LYS 27 2HD LYS 27 3.682 8.759 -1.041 213 HD3 LYS 27 1HD LYS 27 5.270 9.485 -1.249 214 HE2 LYS 27 2HE LYS 27 3.529 8.561 -3.538 215 HE3 LYS 27 1HE LYS 27 3.524 10.200 -2.907 216 HZ1 LYS 27 3HZ LYS 27 4.884 9.932 -4.856 217 HZ2 LYS 27 1HZ LYS 27 5.881 8.830 -4.063 218 HZ3 LYS 27 2HZ LYS 27 5.809 10.437 -3.533 219 H LYS 28 H LYS 28 5.366 4.599 -4.410 220 HA LYS 28 HA LYS 28 7.470 2.836 -3.836 221 HB2 LYS 28 2HB LYS 28 6.854 4.386 -6.316 222 HB3 LYS 28 1HB LYS 28 8.177 3.235 -6.189 223 HG2 LYS 28 2HG LYS 28 6.638 1.424 -5.798 224 HG3 LYS 28 1HG LYS 28 5.275 2.542 -5.737 225 HD2 LYS 28 2HD LYS 28 5.647 3.152 -8.059 226 HD3 LYS 28 1HD LYS 28 7.057 2.098 -8.130 227 HE2 LYS 28 2HE LYS 28 4.265 1.145 -7.524 228 HE3 LYS 28 1HE LYS 28 4.962 1.151 -9.139 229 HZ1 LYS 28 3HZ LYS 28 6.662 -0.368 -8.382 230 HZ2 LYS 28 1HZ LYS 28 5.146 -1.004 -8.077 231 HZ3 LYS 28 2HZ LYS 28 6.031 -0.377 -6.809 232 H LEU 29 H LEU 29 8.582 3.822 -2.330 233 HA LEU 29 HA LEU 29 10.592 5.813 -3.156 234 HB2 LEU 29 2HB LEU 29 10.066 4.565 -0.442 235 HB3 LEU 29 1HB LEU 29 11.184 5.872 -0.769 236 HG LEU 29 HG LEU 29 8.182 6.053 -1.059 237 HD11 LEU 29 1HD1 LEU 29 8.840 5.821 1.269 238 HD12 LEU 29 2HD1 LEU 29 8.269 7.455 0.933 239 HD13 LEU 29 3HD1 LEU 29 9.997 7.138 1.085 240 HD21 LEU 29 3HD2 LEU 29 8.581 8.455 -1.284 241 HD22 LEU 29 1HD2 LEU 29 9.370 7.550 -2.574 242 HD23 LEU 29 2HD2 LEU 29 10.322 8.176 -1.226 243 H TRP 30 H TRP 30 9.912 2.617 -3.062 244 HA TRP 30 HA TRP 30 12.383 1.679 -3.883 245 HB2 TRP 30 2HB TRP 30 12.909 1.822 -1.439 246 HB3 TRP 30 1HB TRP 30 11.514 0.805 -1.105 247 HD1 TRP 30 HD TRP 30 12.074 -1.674 -0.829 248 HE1 TRP 30 1HE TRP 30 13.973 -3.236 -1.602 249 HE3 TRP 30 3HE TRP 30 14.754 1.631 -3.680 250 HZ2 TRP 30 2HZ TRP 30 16.283 -3.088 -3.215 251 HZ3 TRP 30 3HZ TRP 30 16.787 0.835 -4.804 252 HH2 TRP 30 HH TRP 30 17.531 -1.481 -4.571 Start of MODEL 6 1 H1 TYR 1 H TYR 1 -10.651 4.657 1.396 2 HA TYR 1 HA TYR 1 -11.041 2.119 1.495 3 HB2 TYR 1 2HB TYR 1 -12.474 2.261 -0.590 4 HB3 TYR 1 1HB TYR 1 -11.022 2.644 -1.496 5 HD1 TYR 1 2HD TYR 1 -9.351 0.863 -1.983 6 HD2 TYR 1 1HD TYR 1 -12.912 0.011 0.194 7 HE1 TYR 1 2HE TYR 1 -8.999 -1.545 -2.347 8 HE2 TYR 1 1HE TYR 1 -12.569 -2.380 -0.163 9 HH TYR 1 HH TYR 1 -9.702 -3.740 -1.210 10 H CYS 2 H CYS 2 -9.355 4.444 -0.454 11 HA CYS 2 HA CYS 2 -7.013 2.873 -0.743 12 HB2 CYS 2 2HB CYS 2 -7.629 5.700 -1.518 13 HB3 CYS 2 1HB CYS 2 -6.045 4.973 -1.745 14 H GLN 3 H GLN 3 -5.024 3.227 -0.096 15 HA GLN 3 HA GLN 3 -4.706 4.008 2.661 16 HB2 GLN 3 2HB GLN 3 -3.088 2.581 0.572 17 HB3 GLN 3 1HB GLN 3 -2.330 3.053 2.062 18 HG2 GLN 3 2HG GLN 3 -3.045 0.666 1.972 19 HG3 GLN 3 1HG GLN 3 -3.773 1.528 3.314 20 HE21 GLN 3 1HE2 GLN 3 -5.951 1.844 3.342 21 HE22 GLN 3 2HE2 GLN 3 -7.027 1.121 2.220 22 H LYS 4 H LYS 4 -4.350 6.229 2.910 23 HA LYS 4 HA LYS 4 -2.881 7.698 0.852 24 HB2 LYS 4 2HB LYS 4 -3.775 8.626 3.606 25 HB3 LYS 4 1HB LYS 4 -3.072 9.648 2.377 26 HG2 LYS 4 2HG LYS 4 -5.360 10.121 2.403 27 HG3 LYS 4 1HG LYS 4 -5.124 9.120 0.973 28 HD2 LYS 4 2HD LYS 4 -5.969 7.189 2.179 29 HD3 LYS 4 1HD LYS 4 -6.118 8.149 3.652 30 HE2 LYS 4 2HE LYS 4 -8.281 7.925 2.596 31 HE3 LYS 4 1HE LYS 4 -7.743 9.595 2.517 32 HZ1 LYS 4 3HZ LYS 4 -8.726 8.755 0.442 33 HZ2 LYS 4 1HZ LYS 4 -7.445 7.672 0.280 34 HZ3 LYS 4 2HZ LYS 4 -7.156 9.326 0.238 35 H TRP 5 H TRP 5 -0.803 7.453 0.777 36 HA TRP 5 HA TRP 5 1.309 6.753 1.350 37 HB2 TRP 5 2HB TRP 5 1.284 9.150 2.117 38 HB3 TRP 5 1HB TRP 5 0.786 8.607 3.709 39 HD1 TRP 5 HD TRP 5 3.617 6.820 1.746 40 HE1 TRP 5 1HE TRP 5 5.807 7.109 3.052 41 HE3 TRP 5 3HE TRP 5 1.993 10.033 5.354 42 HZ2 TRP 5 2HZ TRP 5 6.736 8.501 5.310 43 HZ3 TRP 5 3HZ TRP 5 3.606 10.802 7.068 44 HH2 TRP 5 HH TRP 5 5.923 10.042 7.036 45 H MET 6 H MET 6 1.865 6.736 4.430 46 HA MET 6 HA MET 6 1.820 3.935 4.535 47 HB2 MET 6 2HB MET 6 2.698 4.127 6.853 48 HB3 MET 6 1HB MET 6 3.615 5.025 5.656 49 HG2 MET 6 2HG MET 6 2.607 7.094 6.432 50 HG3 MET 6 1HG MET 6 1.612 6.192 7.577 51 HE1 MET 6 3HE MET 6 2.463 7.735 9.560 52 HE2 MET 6 1HE MET 6 3.461 8.647 8.428 53 HE3 MET 6 2HE MET 6 4.167 8.018 9.918 54 H TRP 7 H TRP 7 0.068 2.881 4.571 55 HA TRP 7 HA TRP 7 -1.692 3.065 6.934 56 HB2 TRP 7 2HB TRP 7 -2.594 3.081 4.061 57 HB3 TRP 7 1HB TRP 7 -3.609 2.327 5.274 58 HD1 TRP 7 HD TRP 7 -1.792 5.712 5.565 59 HE1 TRP 7 1HE TRP 7 -3.535 7.554 5.913 60 HE3 TRP 7 3HE TRP 7 -5.991 2.893 5.111 61 HZ2 TRP 7 2HZ TRP 7 -6.350 7.786 5.973 62 HZ3 TRP 7 3HZ TRP 7 -8.177 3.994 5.312 63 HH2 TRP 7 HH TRP 7 -8.341 6.410 5.731 64 H THR 8 H THR 8 -3.229 0.950 6.844 65 HA THR 8 HA THR 8 -1.358 -1.211 6.390 66 HB THR 8 HB THR 8 -3.228 -2.462 7.709 67 HG1 THR 8 1HG THR 8 -4.090 -0.706 9.212 68 HG21 THR 8 3HG2 THR 8 -1.518 -0.348 9.034 69 HG22 THR 8 1HG2 THR 8 -0.968 -1.954 8.561 70 HG23 THR 8 2HG2 THR 8 -2.185 -1.782 9.817 71 H CYS 9 H CYS 9 -1.916 -3.101 5.230 72 HA CYS 9 HA CYS 9 -4.169 -2.762 3.391 73 HB2 CYS 9 2HB CYS 9 -2.730 -3.905 1.725 74 HB3 CYS 9 1HB CYS 9 -2.119 -2.331 2.234 75 H ASP 10 H ASP 10 -4.471 -5.002 2.202 76 HA ASP 10 HA ASP 10 -4.332 -7.276 4.011 77 HB2 ASP 10 2HB ASP 10 -6.937 -6.160 2.882 78 HB3 ASP 10 1HB ASP 10 -6.778 -7.751 3.596 79 H SER 11 H SER 11 -5.965 -8.933 2.442 80 HA SER 11 HA SER 11 -4.371 -9.279 0.123 81 HB2 SER 11 2HB SER 11 -7.009 -10.573 0.872 82 HB3 SER 11 1HB SER 11 -5.810 -11.209 -0.252 83 HG SER 11 HG SER 11 -4.345 -11.029 1.642 84 H GLU 12 H GLU 12 -7.791 -8.431 0.666 85 HA GLU 12 HA GLU 12 -8.228 -7.621 -2.048 86 HB2 GLU 12 2HB GLU 12 -9.855 -7.329 0.463 87 HB3 GLU 12 1HB GLU 12 -10.396 -6.759 -1.109 88 HG2 GLU 12 2HG GLU 12 -9.669 -9.593 -0.463 89 HG3 GLU 12 1HG GLU 12 -11.318 -8.961 -0.508 90 H ARG 13 H ARG 13 -7.224 -6.127 0.864 91 HA ARG 13 HA ARG 13 -7.728 -3.472 -0.153 92 HB2 ARG 13 2HB ARG 13 -7.942 -4.062 2.302 93 HB3 ARG 13 1HB ARG 13 -6.196 -4.222 2.318 94 HG2 ARG 13 2HG ARG 13 -6.685 -2.063 3.122 95 HG3 ARG 13 1HG ARG 13 -6.038 -1.899 1.497 96 HD2 ARG 13 2HD ARG 13 -7.974 -0.436 1.872 97 HD3 ARG 13 1HD ARG 13 -8.247 -1.592 0.574 98 HE ARG 13 HE ARG 13 -9.393 -2.930 2.454 99 HH11 ARG 13 1HH1 ARG 13 -9.464 0.590 2.195 100 HH12 ARG 13 2HH1 ARG 13 -11.010 0.713 2.916 101 HH21 ARG 13 1HH2 ARG 13 -11.525 -2.699 3.408 102 HH22 ARG 13 2HH2 ARG 13 -12.168 -1.124 3.605 103 H LYS 14 H LYS 14 -6.446 -2.960 -1.679 104 HA LYS 14 HA LYS 14 -3.608 -3.552 -1.404 105 HB2 LYS 14 2HB LYS 14 -3.451 -3.312 -3.892 106 HB3 LYS 14 1HB LYS 14 -4.377 -4.697 -3.347 107 HG2 LYS 14 2HG LYS 14 -6.442 -3.545 -3.868 108 HG3 LYS 14 1HG LYS 14 -5.536 -2.105 -4.343 109 HD2 LYS 14 2HD LYS 14 -4.445 -3.360 -6.124 110 HD3 LYS 14 1HD LYS 14 -5.290 -4.824 -5.618 111 HE2 LYS 14 2HE LYS 14 -7.417 -3.818 -6.174 112 HE3 LYS 14 1HE LYS 14 -6.622 -2.304 -6.607 113 HZ1 LYS 14 3HZ LYS 14 -7.126 -3.593 -8.577 114 HZ2 LYS 14 1HZ LYS 14 -6.278 -4.920 -7.981 115 HZ3 LYS 14 2HZ LYS 14 -5.469 -3.511 -8.372 116 H CYS 15 H CYS 15 -2.227 -2.005 -1.392 117 HA CYS 15 HA CYS 15 -3.040 0.543 -0.639 118 HB2 CYS 15 2HB CYS 15 -0.326 -0.151 -1.679 119 HB3 CYS 15 1HB CYS 15 -0.809 0.968 -0.394 120 H CYS 16 H CYS 16 -3.707 2.130 -1.882 121 HA CYS 16 HA CYS 16 -3.657 1.946 -4.700 122 HB2 CYS 16 2HB CYS 16 -4.559 4.184 -2.906 123 HB3 CYS 16 1HB CYS 16 -4.776 4.184 -4.653 124 H GLU 17 H GLU 17 -2.930 3.622 -6.175 125 HA GLU 17 HA GLU 17 -1.390 4.832 -7.204 126 HB2 GLU 17 2HB GLU 17 -1.620 6.396 -5.202 127 HB3 GLU 17 1HB GLU 17 -0.250 5.573 -4.479 128 HG2 GLU 17 2HG GLU 17 1.195 6.333 -6.264 129 HG3 GLU 17 1HG GLU 17 -0.174 7.058 -7.100 130 H GLY 18 H GLY 18 -1.068 2.069 -6.138 131 HA2 GLY 18 2HA GLY 18 0.389 0.341 -6.561 132 HA3 GLY 18 1HA GLY 18 1.409 1.494 -7.409 133 H MET 19 H MET 19 0.357 1.233 -4.061 134 HA MET 19 HA MET 19 3.132 1.633 -3.267 135 HB2 MET 19 2HB MET 19 0.580 1.758 -1.650 136 HB3 MET 19 1HB MET 19 2.187 1.991 -0.976 137 HG2 MET 19 2HG MET 19 2.477 3.917 -2.474 138 HG3 MET 19 1HG MET 19 0.818 3.707 -3.030 139 HE1 MET 19 3HE MET 19 1.878 6.453 -1.921 140 HE2 MET 19 1HE MET 19 0.561 6.932 -0.850 141 HE3 MET 19 2HE MET 19 0.203 6.198 -2.412 142 H VAL 20 H VAL 20 4.045 0.281 -1.607 143 HA VAL 20 HA VAL 20 3.426 -2.458 -2.249 144 HB VAL 20 HB VAL 20 5.784 -1.705 -2.187 145 HG11 VAL 20 1HG1 VAL 20 5.721 -0.108 -0.387 146 HG12 VAL 20 2HG1 VAL 20 6.953 -1.329 -0.075 147 HG13 VAL 20 3HG1 VAL 20 5.411 -1.395 0.779 148 HG21 VAL 20 3HG2 VAL 20 5.111 -3.863 -0.189 149 HG22 VAL 20 1HG2 VAL 20 6.710 -3.604 -0.891 150 HG23 VAL 20 2HG2 VAL 20 5.357 -4.059 -1.922 151 H CYS 21 H CYS 21 2.467 -3.911 -1.040 152 HA CYS 21 HA CYS 21 1.078 -3.030 1.329 153 HB2 CYS 21 2HB CYS 21 0.002 -4.447 -0.451 154 HB3 CYS 21 1HB CYS 21 1.252 -5.626 0.011 155 H ARG 22 H ARG 22 2.201 -3.033 3.102 156 HA ARG 22 HA ARG 22 3.611 -5.399 3.994 157 HB2 ARG 22 2HB ARG 22 4.517 -2.671 3.552 158 HB3 ARG 22 1HB ARG 22 5.322 -3.559 4.869 159 HG2 ARG 22 2HG ARG 22 5.277 -3.916 1.913 160 HG3 ARG 22 1HG ARG 22 6.710 -3.637 2.905 161 HD2 ARG 22 2HD ARG 22 5.050 -6.156 2.663 162 HD3 ARG 22 1HD ARG 22 6.729 -5.933 2.193 163 HE ARG 22 HE ARG 22 6.966 -5.471 4.739 164 HH11 ARG 22 1HH1 ARG 22 5.062 -7.993 3.135 165 HH12 ARG 22 2HH1 ARG 22 5.084 -9.062 4.461 166 HH21 ARG 22 1HH2 ARG 22 7.005 -6.967 6.564 167 HH22 ARG 22 2HH2 ARG 22 6.203 -8.460 6.457 168 H LEU 23 H LEU 23 4.521 -3.818 6.292 169 HA LEU 23 HA LEU 23 2.232 -3.898 7.984 170 HB2 LEU 23 2HB LEU 23 4.806 -2.349 8.396 171 HB3 LEU 23 1HB LEU 23 3.613 -2.683 9.619 172 HG LEU 23 HG LEU 23 5.211 -4.828 8.227 173 HD11 LEU 23 1HD1 LEU 23 6.470 -4.952 10.321 174 HD12 LEU 23 2HD1 LEU 23 5.582 -3.553 10.931 175 HD13 LEU 23 3HD1 LEU 23 6.660 -3.378 9.547 176 HD21 LEU 23 3HD2 LEU 23 4.388 -6.219 10.077 177 HD22 LEU 23 1HD2 LEU 23 3.063 -5.586 9.098 178 HD23 LEU 23 2HD2 LEU 23 3.434 -4.858 10.660 179 H TRP 24 H TRP 24 3.905 -1.406 6.258 180 HA TRP 24 HA TRP 24 1.498 0.212 6.336 181 HB2 TRP 24 2HB TRP 24 4.310 1.157 6.827 182 HB3 TRP 24 1HB TRP 24 3.087 2.232 6.178 183 HD1 TRP 24 HD TRP 24 0.837 2.503 7.855 184 HE1 TRP 24 1HE TRP 24 0.837 2.749 10.454 185 HE3 TRP 24 3HE TRP 24 5.428 0.576 8.852 186 HZ2 TRP 24 2HZ TRP 24 2.579 2.208 12.591 187 HZ3 TRP 24 3HZ TRP 24 6.198 0.474 11.192 188 HH2 TRP 24 HH TRP 24 4.795 1.280 13.011 189 H CYS 25 H CYS 25 0.844 0.623 4.419 190 HA CYS 25 HA CYS 25 2.244 0.001 2.043 191 HB2 CYS 25 2HB CYS 25 -0.069 1.889 2.465 192 HB3 CYS 25 1HB CYS 25 0.489 1.232 0.933 193 H LYS 26 H LYS 26 3.754 1.176 1.099 194 HA LYS 26 HA LYS 26 3.693 4.067 1.197 195 HB2 LYS 26 2HB LYS 26 6.112 2.377 1.876 196 HB3 LYS 26 1HB LYS 26 6.205 4.077 1.462 197 HG2 LYS 26 2HG LYS 26 4.883 4.623 3.433 198 HG3 LYS 26 1HG LYS 26 4.773 2.909 3.834 199 HD2 LYS 26 2HD LYS 26 7.185 2.775 4.068 200 HD3 LYS 26 1HD LYS 26 7.345 4.464 3.593 201 HE2 LYS 26 2HE LYS 26 6.147 5.168 5.560 202 HE3 LYS 26 1HE LYS 26 5.837 3.493 6.013 203 HZ1 LYS 26 3HZ LYS 26 8.529 4.741 5.826 204 HZ2 LYS 26 1HZ LYS 26 8.191 3.158 6.305 205 HZ3 LYS 26 2HZ LYS 26 7.674 4.445 7.246 206 H LYS 27 H LYS 27 5.079 4.886 -0.623 207 HA LYS 27 HA LYS 27 4.595 3.060 -2.799 208 HB2 LYS 27 2HB LYS 27 5.000 4.968 -4.287 209 HB3 LYS 27 1HB LYS 27 3.725 5.288 -3.131 210 HG2 LYS 27 2HG LYS 27 5.466 6.529 -1.781 211 HG3 LYS 27 1HG LYS 27 6.510 6.379 -3.201 212 HD2 LYS 27 2HD LYS 27 3.783 7.661 -3.129 213 HD3 LYS 27 1HD LYS 27 5.324 8.512 -3.215 214 HE2 LYS 27 2HE LYS 27 5.762 7.559 -5.401 215 HE3 LYS 27 1HE LYS 27 4.300 6.580 -5.297 216 HZ1 LYS 27 3HZ LYS 27 2.977 8.563 -5.287 217 HZ2 LYS 27 1HZ LYS 27 3.987 8.558 -6.640 218 HZ3 LYS 27 2HZ LYS 27 4.372 9.542 -5.349 219 H LYS 28 H LYS 28 6.316 3.454 -4.710 220 HA LYS 28 HA LYS 28 8.502 1.939 -3.696 221 HB2 LYS 28 2HB LYS 28 8.062 3.010 -6.480 222 HB3 LYS 28 1HB LYS 28 9.268 1.827 -6.019 223 HG2 LYS 28 2HG LYS 28 6.270 1.475 -6.031 224 HG3 LYS 28 1HG LYS 28 7.449 0.697 -7.081 225 HD2 LYS 28 2HD LYS 28 8.402 -0.405 -5.041 226 HD3 LYS 28 1HD LYS 28 7.061 0.279 -4.121 227 HE2 LYS 28 2HE LYS 28 6.869 -1.635 -6.439 228 HE3 LYS 28 1HE LYS 28 6.554 -2.002 -4.746 229 HZ1 LYS 28 3HZ LYS 28 4.536 -1.694 -5.984 230 HZ2 LYS 28 1HZ LYS 28 4.979 -0.152 -6.462 231 HZ3 LYS 28 2HZ LYS 28 4.634 -0.482 -4.837 232 H LEU 29 H LEU 29 10.638 2.421 -3.678 233 HA LEU 29 HA LEU 29 11.389 5.131 -4.367 234 HB2 LEU 29 2HB LEU 29 12.970 5.288 -2.499 235 HB3 LEU 29 1HB LEU 29 11.338 5.106 -1.922 236 HG LEU 29 HG LEU 29 13.339 2.836 -1.983 237 HD11 LEU 29 1HD1 LEU 29 12.624 4.718 0.244 238 HD12 LEU 29 2HD1 LEU 29 14.168 4.644 -0.605 239 HD13 LEU 29 3HD1 LEU 29 13.647 3.288 0.404 240 HD21 LEU 29 3HD2 LEU 29 11.841 1.816 -0.342 241 HD22 LEU 29 1HD2 LEU 29 10.969 2.161 -1.836 242 HD23 LEU 29 2HD2 LEU 29 10.771 3.214 -0.437 243 H TRP 30 H TRP 30 12.014 4.406 -6.331 244 HA TRP 30 HA TRP 30 14.574 3.009 -6.348 245 HB2 TRP 30 2HB TRP 30 12.848 1.259 -6.690 246 HB3 TRP 30 1HB TRP 30 12.203 2.178 -8.040 247 HD1 TRP 30 HD TRP 30 13.264 1.786 -10.322 248 HE1 TRP 30 1HE TRP 30 15.213 0.344 -11.218 249 HE3 TRP 30 3HE TRP 30 15.246 0.318 -5.870 250 HZ2 TRP 30 2HZ TRP 30 17.311 -1.232 -10.137 251 HZ3 TRP 30 3HZ TRP 30 17.215 -1.158 -5.872 252 HH2 TRP 30 HH TRP 30 18.223 -1.914 -7.964 Start of MODEL 7 1 H1 TYR 1 H TYR 1 -10.256 6.380 1.965 2 HA TYR 1 HA TYR 1 -11.619 4.419 2.059 3 HB2 TYR 1 2HB TYR 1 -13.094 5.071 0.218 4 HB3 TYR 1 1HB TYR 1 -11.784 4.862 -0.932 5 HD1 TYR 1 2HD TYR 1 -14.149 3.092 1.274 6 HD2 TYR 1 1HD TYR 1 -11.215 2.690 -1.780 7 HE1 TYR 1 2HE TYR 1 -14.843 0.771 0.918 8 HE2 TYR 1 1HE TYR 1 -11.890 0.380 -2.146 9 HH TYR 1 HH TYR 1 -13.014 -1.440 -0.869 10 H CYS 2 H CYS 2 -9.239 5.260 -0.349 11 HA CYS 2 HA CYS 2 -8.060 2.641 0.022 12 HB2 CYS 2 2HB CYS 2 -8.488 3.404 -2.329 13 HB3 CYS 2 1HB CYS 2 -7.306 4.682 -2.096 14 H GLN 3 H GLN 3 -5.600 2.745 -0.200 15 HA GLN 3 HA GLN 3 -4.889 3.794 2.306 16 HB2 GLN 3 2HB GLN 3 -3.738 1.810 0.402 17 HB3 GLN 3 1HB GLN 3 -2.731 2.418 1.698 18 HG2 GLN 3 2HG GLN 3 -3.823 0.285 2.197 19 HG3 GLN 3 1HG GLN 3 -4.221 1.519 3.366 20 HE21 GLN 3 1HE2 GLN 3 -6.042 0.943 4.014 21 HE22 GLN 3 2HE2 GLN 3 -7.466 0.809 3.059 22 H LYS 4 H LYS 4 -4.178 5.922 2.150 23 HA LYS 4 HA LYS 4 -2.344 6.662 0.001 24 HB2 LYS 4 2HB LYS 4 -4.002 8.330 1.854 25 HB3 LYS 4 1HB LYS 4 -2.824 8.989 0.722 26 HG2 LYS 4 2HG LYS 4 -4.051 8.029 -1.145 27 HG3 LYS 4 1HG LYS 4 -5.199 7.320 -0.002 28 HD2 LYS 4 2HD LYS 4 -4.614 10.200 -0.037 29 HD3 LYS 4 1HD LYS 4 -5.818 9.525 -1.152 30 HE2 LYS 4 2HE LYS 4 -5.867 9.320 1.885 31 HE3 LYS 4 1HE LYS 4 -6.888 10.377 0.916 32 HZ1 LYS 4 3HZ LYS 4 -6.930 7.393 0.843 33 HZ2 LYS 4 1HZ LYS 4 -7.842 8.422 -0.132 34 HZ3 LYS 4 2HZ LYS 4 -8.095 8.404 1.533 35 H TRP 5 H TRP 5 -0.415 6.525 0.461 36 HA TRP 5 HA TRP 5 1.607 6.340 1.511 37 HB2 TRP 5 2HB TRP 5 1.137 8.808 1.864 38 HB3 TRP 5 1HB TRP 5 0.488 8.406 3.443 39 HD1 TRP 5 HD TRP 5 3.844 6.722 2.312 40 HE1 TRP 5 1HE TRP 5 5.713 7.666 3.750 41 HE3 TRP 5 3HE TRP 5 1.244 10.398 4.774 42 HZ2 TRP 5 2HZ TRP 5 6.092 9.692 5.673 43 HZ3 TRP 5 3HZ TRP 5 2.463 11.788 6.411 44 HH2 TRP 5 HH TRP 5 4.835 11.433 6.844 45 H MET 6 H MET 6 1.787 6.689 4.564 46 HA MET 6 HA MET 6 1.874 3.944 5.046 47 HB2 MET 6 2HB MET 6 2.271 4.549 7.442 48 HB3 MET 6 1HB MET 6 3.312 5.377 6.294 49 HG2 MET 6 2HG MET 6 1.988 7.400 6.498 50 HG3 MET 6 1HG MET 6 0.845 6.575 7.547 51 HE1 MET 6 3HE MET 6 4.792 6.336 7.556 52 HE2 MET 6 1HE MET 6 5.197 7.589 8.730 53 HE3 MET 6 2HE MET 6 4.470 8.029 7.185 54 H TRP 7 H TRP 7 0.141 2.746 4.882 55 HA TRP 7 HA TRP 7 -1.968 2.957 6.925 56 HB2 TRP 7 2HB TRP 7 -2.454 2.673 3.942 57 HB3 TRP 7 1HB TRP 7 -3.608 2.139 5.142 58 HD1 TRP 7 HD TRP 7 -1.798 5.572 4.980 59 HE1 TRP 7 1HE TRP 7 -3.591 7.415 4.794 60 HE3 TRP 7 3HE TRP 7 -5.965 2.649 4.718 61 HZ2 TRP 7 2HZ TRP 7 -6.371 7.601 4.557 62 HZ3 TRP 7 3HZ TRP 7 -8.149 3.729 4.492 63 HH2 TRP 7 HH TRP 7 -8.345 6.160 4.409 64 H THR 8 H THR 8 -3.221 0.767 6.993 65 HA THR 8 HA THR 8 -1.339 -1.370 6.573 66 HB THR 8 HB THR 8 -3.234 -2.668 7.747 67 HG1 THR 8 1HG THR 8 -4.961 -1.347 7.655 68 HG21 THR 8 3HG2 THR 8 -2.533 -1.852 9.955 69 HG22 THR 8 1HG2 THR 8 -1.859 -0.410 9.195 70 HG23 THR 8 2HG2 THR 8 -1.158 -1.988 8.855 71 H CYS 9 H CYS 9 -1.872 -3.262 5.367 72 HA CYS 9 HA CYS 9 -3.966 -2.820 3.361 73 HB2 CYS 9 2HB CYS 9 -2.485 -4.180 1.824 74 HB3 CYS 9 1HB CYS 9 -1.876 -2.586 2.256 75 H ASP 10 H ASP 10 -4.462 -5.064 2.211 76 HA ASP 10 HA ASP 10 -4.272 -7.406 3.902 77 HB2 ASP 10 2HB ASP 10 -6.384 -6.147 4.675 78 HB3 ASP 10 1HB ASP 10 -6.979 -6.305 3.026 79 H SER 11 H SER 11 -5.941 -9.025 2.393 80 HA SER 11 HA SER 11 -4.642 -8.984 -0.190 81 HB2 SER 11 2HB SER 11 -4.970 -11.143 1.040 82 HB3 SER 11 1HB SER 11 -6.711 -10.899 0.964 83 HG SER 11 HG SER 11 -6.648 -11.829 -0.881 84 H GLU 12 H GLU 12 -7.723 -8.325 1.326 85 HA GLU 12 HA GLU 12 -9.176 -7.997 -1.140 86 HB2 GLU 12 2HB GLU 12 -9.956 -6.927 1.566 87 HB3 GLU 12 1HB GLU 12 -11.001 -7.304 0.209 88 HG2 GLU 12 2HG GLU 12 -9.587 -9.201 2.040 89 HG3 GLU 12 1HG GLU 12 -11.320 -8.969 1.849 90 H ARG 13 H ARG 13 -7.404 -6.071 1.096 91 HA ARG 13 HA ARG 13 -8.249 -3.594 -0.226 92 HB2 ARG 13 2HB ARG 13 -8.746 -3.904 2.205 93 HB3 ARG 13 1HB ARG 13 -7.018 -3.974 2.494 94 HG2 ARG 13 2HG ARG 13 -7.765 -1.792 3.024 95 HG3 ARG 13 1HG ARG 13 -6.826 -1.708 1.544 96 HD2 ARG 13 2HD ARG 13 -8.878 -0.331 1.438 97 HD3 ARG 13 1HD ARG 13 -8.810 -1.585 0.204 98 HE ARG 13 HE ARG 13 -10.306 -2.884 1.723 99 HH11 ARG 13 1HH1 ARG 13 -10.349 0.685 1.925 100 HH12 ARG 13 2HH1 ARG 13 -11.997 0.756 2.246 101 HH21 ARG 13 1HH2 ARG 13 -12.538 -2.752 2.123 102 HH22 ARG 13 2HH2 ARG 13 -13.317 -1.257 2.339 103 H LYS 14 H LYS 14 -6.773 -2.907 -1.600 104 HA LYS 14 HA LYS 14 -3.938 -3.485 -1.085 105 HB2 LYS 14 2HB LYS 14 -5.346 -3.127 -3.733 106 HB3 LYS 14 1HB LYS 14 -3.602 -3.278 -3.551 107 HG2 LYS 14 2HG LYS 14 -3.870 -5.499 -2.604 108 HG3 LYS 14 1HG LYS 14 -5.623 -5.350 -2.728 109 HD2 LYS 14 2HD LYS 14 -5.424 -5.156 -5.160 110 HD3 LYS 14 1HD LYS 14 -3.672 -5.313 -5.024 111 HE2 LYS 14 2HE LYS 14 -3.900 -7.531 -4.096 112 HE3 LYS 14 1HE LYS 14 -5.654 -7.374 -4.079 113 HZ1 LYS 14 3HZ LYS 14 -3.933 -7.414 -6.499 114 HZ2 LYS 14 1HZ LYS 14 -5.609 -7.209 -6.490 115 HZ3 LYS 14 2HZ LYS 14 -4.940 -8.664 -5.965 116 H CYS 15 H CYS 15 -2.422 -1.842 -2.021 117 HA CYS 15 HA CYS 15 -3.508 0.688 -1.127 118 HB2 CYS 15 2HB CYS 15 -0.652 -0.279 -1.138 119 HB3 CYS 15 1HB CYS 15 -1.244 1.226 -0.417 120 H CYS 16 H CYS 16 -3.820 2.248 -2.426 121 HA CYS 16 HA CYS 16 -3.373 2.018 -5.194 122 HB2 CYS 16 2HB CYS 16 -4.336 4.369 -3.575 123 HB3 CYS 16 1HB CYS 16 -4.399 4.255 -5.329 124 H GLU 17 H GLU 17 -2.459 3.791 -6.529 125 HA GLU 17 HA GLU 17 -0.891 5.247 -7.212 126 HB2 GLU 17 2HB GLU 17 -1.670 6.503 -5.143 127 HB3 GLU 17 1HB GLU 17 -0.339 5.768 -4.276 128 HG2 GLU 17 2HG GLU 17 1.252 6.945 -5.660 129 HG3 GLU 17 1HG GLU 17 -0.051 7.600 -6.651 130 H GLY 18 H GLY 18 -0.431 2.436 -6.468 131 HA2 GLY 18 2HA GLY 18 1.275 0.938 -6.831 132 HA3 GLY 18 1HA GLY 18 2.309 2.304 -7.222 133 H MET 19 H MET 19 0.580 1.613 -4.216 134 HA MET 19 HA MET 19 3.148 1.881 -2.895 135 HB2 MET 19 2HB MET 19 0.358 2.010 -1.769 136 HB3 MET 19 1HB MET 19 1.825 2.135 -0.801 137 HG2 MET 19 2HG MET 19 2.515 4.073 -2.066 138 HG3 MET 19 1HG MET 19 1.052 3.983 -3.041 139 HE1 MET 19 3HE MET 19 1.984 6.632 -1.583 140 HE2 MET 19 1HE MET 19 0.429 7.197 -0.993 141 HE3 MET 19 2HE MET 19 0.550 6.469 -2.595 142 H VAL 20 H VAL 20 4.017 0.420 -1.651 143 HA VAL 20 HA VAL 20 3.306 -2.270 -2.337 144 HB VAL 20 HB VAL 20 5.658 -1.585 -2.368 145 HG11 VAL 20 1HG1 VAL 20 5.404 -1.218 0.607 146 HG12 VAL 20 2HG1 VAL 20 5.702 0.040 -0.591 147 HG13 VAL 20 3HG1 VAL 20 6.921 -1.195 -0.288 148 HG21 VAL 20 3HG2 VAL 20 6.633 -3.477 -1.108 149 HG22 VAL 20 1HG2 VAL 20 5.192 -3.946 -2.012 150 HG23 VAL 20 2HG2 VAL 20 5.095 -3.688 -0.272 151 H CYS 21 H CYS 21 2.277 -3.701 -1.143 152 HA CYS 21 HA CYS 21 1.146 -3.024 1.381 153 HB2 CYS 21 2HB CYS 21 0.010 -4.538 -0.217 154 HB3 CYS 21 1HB CYS 21 1.339 -5.677 -0.072 155 H ARG 22 H ARG 22 2.227 -3.051 3.197 156 HA ARG 22 HA ARG 22 4.409 -4.950 3.697 157 HB2 ARG 22 2HB ARG 22 4.884 -2.481 2.679 158 HB3 ARG 22 1HB ARG 22 4.749 -2.068 4.375 159 HG2 ARG 22 2HG ARG 22 7.049 -2.357 3.887 160 HG3 ARG 22 1HG ARG 22 6.541 -3.766 4.821 161 HD2 ARG 22 2HD ARG 22 6.413 -5.110 2.831 162 HD3 ARG 22 1HD ARG 22 6.713 -3.702 1.809 163 HE ARG 22 HE ARG 22 8.812 -3.913 3.590 164 HH11 ARG 22 1HH1 ARG 22 7.532 -5.840 0.881 165 HH12 ARG 22 2HH1 ARG 22 9.054 -6.479 0.479 166 HH21 ARG 22 1HH2 ARG 22 10.848 -4.800 3.011 167 HH22 ARG 22 2HH2 ARG 22 10.985 -5.885 1.701 168 H LEU 23 H LEU 23 5.035 -3.437 6.157 169 HA LEU 23 HA LEU 23 2.802 -4.094 7.815 170 HB2 LEU 23 2HB LEU 23 5.158 -2.276 8.427 171 HB3 LEU 23 1HB LEU 23 4.036 -2.914 9.600 172 HG LEU 23 HG LEU 23 5.990 -4.544 7.984 173 HD11 LEU 23 1HD1 LEU 23 7.114 -4.888 10.124 174 HD12 LEU 23 2HD1 LEU 23 5.962 -3.806 10.905 175 HD13 LEU 23 3HD1 LEU 23 7.075 -3.179 9.687 176 HD21 LEU 23 3HD2 LEU 23 5.294 -6.378 9.508 177 HD22 LEU 23 1HD2 LEU 23 3.999 -5.828 8.441 178 HD23 LEU 23 2HD2 LEU 23 4.024 -5.321 10.123 179 H TRP 24 H TRP 24 4.101 -1.275 6.295 180 HA TRP 24 HA TRP 24 1.496 0.002 6.445 181 HB2 TRP 24 2HB TRP 24 4.191 1.270 6.924 182 HB3 TRP 24 1HB TRP 24 2.807 2.213 6.429 183 HD1 TRP 24 HD TRP 24 0.843 2.522 8.255 184 HE1 TRP 24 1HE TRP 24 0.932 2.384 10.834 185 HE3 TRP 24 3HE TRP 24 5.224 0.081 8.735 186 HZ2 TRP 24 2HZ TRP 24 2.659 1.355 12.804 187 HZ3 TRP 24 3HZ TRP 24 6.068 -0.472 11.000 188 HH2 TRP 24 HH TRP 24 4.792 0.169 12.992 189 H CYS 25 H CYS 25 0.852 0.414 4.467 190 HA CYS 25 HA CYS 25 2.526 -0.001 2.234 191 HB2 CYS 25 2HB CYS 25 -0.157 1.341 2.486 192 HB3 CYS 25 1HB CYS 25 0.668 1.087 0.949 193 H LYS 26 H LYS 26 3.705 1.319 1.133 194 HA LYS 26 HA LYS 26 3.736 4.182 1.697 195 HB2 LYS 26 2HB LYS 26 6.138 2.339 1.772 196 HB3 LYS 26 1HB LYS 26 6.165 4.088 1.891 197 HG2 LYS 26 2HG LYS 26 5.252 4.060 4.064 198 HG3 LYS 26 1HG LYS 26 4.735 2.379 3.909 199 HD2 LYS 26 2HD LYS 26 6.707 2.490 5.305 200 HD3 LYS 26 1HD LYS 26 7.098 1.685 3.790 201 HE2 LYS 26 2HE LYS 26 8.909 3.144 4.111 202 HE3 LYS 26 1HE LYS 26 7.824 4.003 3.006 203 HZ1 LYS 26 3HZ LYS 26 7.888 4.442 5.914 204 HZ2 LYS 26 1HZ LYS 26 7.028 5.355 4.783 205 HZ3 LYS 26 2HZ LYS 26 8.708 5.390 4.803 206 H LYS 27 H LYS 27 4.791 5.261 -0.076 207 HA LYS 27 HA LYS 27 4.871 3.650 -2.503 208 HB2 LYS 27 2HB LYS 27 4.891 5.804 -3.693 209 HB3 LYS 27 1HB LYS 27 3.485 5.689 -2.657 210 HG2 LYS 27 2HG LYS 27 4.729 7.072 -0.969 211 HG3 LYS 27 1HG LYS 27 5.991 7.290 -2.180 212 HD2 LYS 27 2HD LYS 27 3.097 8.124 -2.460 213 HD3 LYS 27 1HD LYS 27 4.455 9.192 -2.129 214 HE2 LYS 27 2HE LYS 27 5.425 8.653 -4.301 215 HE3 LYS 27 1HE LYS 27 4.118 7.513 -4.612 216 HZ1 LYS 27 3HZ LYS 27 3.789 10.438 -4.243 217 HZ2 LYS 27 1HZ LYS 27 2.549 9.316 -4.503 218 HZ3 LYS 27 2HZ LYS 27 3.697 9.598 -5.708 219 H LYS 28 H LYS 28 6.750 3.638 -3.754 220 HA LYS 28 HA LYS 28 9.128 4.205 -2.221 221 HB2 LYS 28 2HB LYS 28 8.781 2.932 -4.939 222 HB3 LYS 28 1HB LYS 28 10.304 3.070 -4.070 223 HG2 LYS 28 2HG LYS 28 7.898 1.600 -3.039 224 HG3 LYS 28 1HG LYS 28 9.213 0.805 -3.911 225 HD2 LYS 28 2HD LYS 28 9.478 2.325 -1.295 226 HD3 LYS 28 1HD LYS 28 9.384 0.574 -1.437 227 HE2 LYS 28 2HE LYS 28 11.446 0.581 -2.779 228 HE3 LYS 28 1HE LYS 28 11.527 2.332 -2.620 229 HZ1 LYS 28 3HZ LYS 28 11.709 0.394 -0.373 230 HZ2 LYS 28 1HZ LYS 28 11.818 2.083 -0.238 231 HZ3 LYS 28 2HZ LYS 28 12.988 1.214 -1.085 232 H LEU 29 H LEU 29 9.156 6.283 -2.166 233 HA LEU 29 HA LEU 29 8.737 7.894 -4.513 234 HB2 LEU 29 2HB LEU 29 7.826 8.543 -2.309 235 HB3 LEU 29 1HB LEU 29 9.455 8.747 -1.710 236 HG LEU 29 HG LEU 29 9.783 10.606 -3.311 237 HD11 LEU 29 1HD1 LEU 29 7.845 11.546 -4.464 238 HD12 LEU 29 2HD1 LEU 29 6.863 10.186 -3.921 239 HD13 LEU 29 3HD1 LEU 29 8.205 9.917 -5.033 240 HD21 LEU 29 3HD2 LEU 29 9.057 11.047 -1.026 241 HD22 LEU 29 1HD2 LEU 29 7.373 10.874 -1.519 242 HD23 LEU 29 2HD2 LEU 29 8.343 12.206 -2.150 243 H TRP 30 H TRP 30 10.533 6.938 -5.628 244 HA TRP 30 HA TRP 30 12.744 8.661 -5.800 245 HB2 TRP 30 2HB TRP 30 13.475 7.336 -3.781 246 HB3 TRP 30 1HB TRP 30 13.360 5.887 -4.768 247 HD1 TRP 30 HD TRP 30 14.923 9.158 -5.775 248 HE1 TRP 30 1HE TRP 30 17.424 8.765 -6.366 249 HE3 TRP 30 3HE TRP 30 15.196 4.275 -4.527 250 HZ2 TRP 30 2HZ TRP 30 19.258 6.562 -6.272 251 HZ3 TRP 30 3HZ TRP 30 17.323 3.079 -4.784 252 HH2 TRP 30 HH TRP 30 19.309 4.204 -5.642 Start of MODEL 8 1 H1 TYR 1 H TYR 1 -11.261 4.270 2.099 2 HA TYR 1 HA TYR 1 -10.210 2.120 1.642 3 HB2 TYR 1 2HB TYR 1 -11.102 1.691 -0.675 4 HB3 TYR 1 1HB TYR 1 -12.271 2.338 0.465 5 HD1 TYR 1 2HD TYR 1 -10.284 3.059 -2.560 6 HD2 TYR 1 1HD TYR 1 -13.255 4.500 0.111 7 HE1 TYR 1 2HE TYR 1 -10.878 4.808 -4.169 8 HE2 TYR 1 1HE TYR 1 -13.861 6.239 -1.486 9 HH TYR 1 HH TYR 1 -12.745 6.216 -4.717 10 H CYS 2 H CYS 2 -8.897 4.825 0.250 11 HA CYS 2 HA CYS 2 -6.830 3.187 -0.944 12 HB2 CYS 2 2HB CYS 2 -7.802 5.868 -1.787 13 HB3 CYS 2 1HB CYS 2 -6.175 5.350 -2.213 14 H GLN 3 H GLN 3 -4.817 3.499 -0.684 15 HA GLN 3 HA GLN 3 -4.336 4.125 2.003 16 HB2 GLN 3 2HB GLN 3 -2.747 2.592 -0.063 17 HB3 GLN 3 1HB GLN 3 -2.060 2.971 1.508 18 HG2 GLN 3 2HG GLN 3 -3.016 0.723 1.371 19 HG3 GLN 3 1HG GLN 3 -3.798 1.620 2.640 20 HE21 GLN 3 1HE2 GLN 3 -5.746 1.112 2.694 21 HE22 GLN 3 2HE2 GLN 3 -6.826 1.037 1.344 22 H LYS 4 H LYS 4 -3.758 6.247 2.309 23 HA LYS 4 HA LYS 4 -1.968 7.509 0.379 24 HB2 LYS 4 2HB LYS 4 -3.771 8.594 2.505 25 HB3 LYS 4 1HB LYS 4 -2.640 9.592 1.598 26 HG2 LYS 4 2HG LYS 4 -3.753 9.080 -0.462 27 HG3 LYS 4 1HG LYS 4 -4.805 7.924 0.358 28 HD2 LYS 4 2HD LYS 4 -4.616 10.764 1.129 29 HD3 LYS 4 1HD LYS 4 -5.741 10.244 -0.135 30 HE2 LYS 4 2HE LYS 4 -5.697 9.286 2.758 31 HE3 LYS 4 1HE LYS 4 -6.879 10.382 2.055 32 HZ1 LYS 4 3HZ LYS 4 -6.533 7.491 1.306 33 HZ2 LYS 4 1HZ LYS 4 -7.560 8.586 0.550 34 HZ3 LYS 4 2HZ LYS 4 -7.814 8.183 2.139 35 H TRP 5 H TRP 5 -0.095 7.464 0.805 36 HA TRP 5 HA TRP 5 1.894 6.772 1.771 37 HB2 TRP 5 2HB TRP 5 1.312 9.197 2.757 38 HB3 TRP 5 1HB TRP 5 1.218 8.295 4.264 39 HD1 TRP 5 HD TRP 5 3.742 6.307 3.846 40 HE1 TRP 5 1HE TRP 5 6.121 7.276 3.899 41 HE3 TRP 5 3HE TRP 5 2.675 11.213 2.817 42 HZ2 TRP 5 2HZ TRP 5 7.386 9.761 3.545 43 HZ3 TRP 5 3HZ TRP 5 4.542 12.812 2.694 44 HH2 TRP 5 HH TRP 5 6.834 12.101 3.048 45 H MET 6 H MET 6 1.940 6.682 4.880 46 HA MET 6 HA MET 6 1.656 3.871 4.962 47 HB2 MET 6 2HB MET 6 2.214 4.000 7.349 48 HB3 MET 6 1HB MET 6 3.330 4.903 6.344 49 HG2 MET 6 2HG MET 6 2.196 6.982 6.989 50 HG3 MET 6 1HG MET 6 1.112 6.052 8.019 51 HE1 MET 6 3HE MET 6 2.816 8.520 9.056 52 HE2 MET 6 1HE MET 6 3.401 7.898 10.598 53 HE3 MET 6 2HE MET 6 1.743 7.577 10.087 54 H TRP 7 H TRP 7 -0.094 2.976 4.678 55 HA TRP 7 HA TRP 7 -2.241 3.210 6.688 56 HB2 TRP 7 2HB TRP 7 -2.502 3.093 3.681 57 HB3 TRP 7 1HB TRP 7 -3.748 2.380 4.686 58 HD1 TRP 7 HD TRP 7 -2.023 5.799 5.202 59 HE1 TRP 7 1HE TRP 7 -3.844 7.634 5.149 60 HE3 TRP 7 3HE TRP 7 -6.033 2.902 4.049 61 HZ2 TRP 7 2HZ TRP 7 -6.617 7.796 4.687 62 HZ3 TRP 7 3HZ TRP 7 -8.233 3.958 3.810 63 HH2 TRP 7 HH TRP 7 -8.518 6.342 4.118 64 H THR 8 H THR 8 -3.620 0.963 6.402 65 HA THR 8 HA THR 8 -1.546 -1.040 6.252 66 HB THR 8 HB THR 8 -3.408 -2.426 7.328 67 HG1 THR 8 1HG THR 8 -4.995 -1.152 8.376 68 HG21 THR 8 3HG2 THR 8 -2.231 -0.066 8.803 69 HG22 THR 8 1HG2 THR 8 -1.440 -1.620 8.549 70 HG23 THR 8 2HG2 THR 8 -2.882 -1.521 9.558 71 H CYS 9 H CYS 9 -1.948 -3.030 5.146 72 HA CYS 9 HA CYS 9 -3.947 -2.751 3.068 73 HB2 CYS 9 2HB CYS 9 -2.443 -4.226 1.658 74 HB3 CYS 9 1HB CYS 9 -1.806 -2.625 2.005 75 H ASP 10 H ASP 10 -4.410 -5.147 2.175 76 HA ASP 10 HA ASP 10 -4.491 -7.143 4.312 77 HB2 ASP 10 2HB ASP 10 -6.633 -5.579 4.329 78 HB3 ASP 10 1HB ASP 10 -6.885 -6.312 2.739 79 H SER 11 H SER 11 -6.212 -8.867 2.762 80 HA SER 11 HA SER 11 -4.467 -9.375 0.544 81 HB2 SER 11 2HB SER 11 -5.871 -11.453 0.435 82 HB3 SER 11 1HB SER 11 -5.061 -11.132 1.993 83 HG SER 11 HG SER 11 -7.707 -11.230 1.374 84 H GLU 12 H GLU 12 -7.690 -8.402 1.313 85 HA GLU 12 HA GLU 12 -8.640 -8.131 -1.401 86 HB2 GLU 12 2HB GLU 12 -9.605 -6.991 1.213 87 HB3 GLU 12 1HB GLU 12 -10.493 -6.900 -0.296 88 HG2 GLU 12 2HG GLU 12 -9.708 -9.465 1.048 89 HG3 GLU 12 1HG GLU 12 -11.260 -8.662 1.282 90 H ARG 13 H ARG 13 -7.630 -6.078 1.220 91 HA ARG 13 HA ARG 13 -7.803 -3.669 -0.254 92 HB2 ARG 13 2HB ARG 13 -8.165 -3.847 2.197 93 HB3 ARG 13 1HB ARG 13 -6.447 -4.159 2.386 94 HG2 ARG 13 2HG ARG 13 -6.914 -1.842 2.869 95 HG3 ARG 13 1HG ARG 13 -5.963 -1.988 1.384 96 HD2 ARG 13 2HD ARG 13 -7.811 -0.354 1.185 97 HD3 ARG 13 1HD ARG 13 -7.895 -1.677 0.027 98 HE ARG 13 HE ARG 13 -9.394 -2.202 2.377 99 HH11 ARG 13 1HH1 ARG 13 -9.478 -0.487 -0.700 100 HH12 ARG 13 2HH1 ARG 13 -11.176 -0.474 -0.824 101 HH21 ARG 13 1HH2 ARG 13 -11.688 -2.183 2.251 102 HH22 ARG 13 2HH2 ARG 13 -12.506 -1.479 0.934 103 H LYS 14 H LYS 14 -6.461 -3.217 -1.732 104 HA LYS 14 HA LYS 14 -3.632 -3.958 -1.546 105 HB2 LYS 14 2HB LYS 14 -5.360 -3.214 -3.922 106 HB3 LYS 14 1HB LYS 14 -3.649 -3.611 -4.009 107 HG2 LYS 14 2HG LYS 14 -4.054 -5.871 -3.322 108 HG3 LYS 14 1HG LYS 14 -5.735 -5.510 -2.957 109 HD2 LYS 14 2HD LYS 14 -4.548 -5.291 -5.720 110 HD3 LYS 14 1HD LYS 14 -5.339 -6.744 -5.117 111 HE2 LYS 14 2HE LYS 14 -6.616 -4.012 -5.384 112 HE3 LYS 14 1HE LYS 14 -6.858 -5.373 -6.469 113 HZ1 LYS 14 3HZ LYS 14 -8.692 -5.239 -4.925 114 HZ2 LYS 14 1HZ LYS 14 -7.674 -5.292 -3.586 115 HZ3 LYS 14 2HZ LYS 14 -7.824 -6.616 -4.583 116 H CYS 15 H CYS 15 -2.108 -2.270 -1.844 117 HA CYS 15 HA CYS 15 -3.066 0.193 -0.798 118 HB2 CYS 15 2HB CYS 15 -0.292 -0.344 -1.809 119 HB3 CYS 15 1HB CYS 15 -0.870 0.814 -0.601 120 H CYS 16 H CYS 16 -4.006 1.581 -1.993 121 HA CYS 16 HA CYS 16 -3.916 1.820 -4.794 122 HB2 CYS 16 2HB CYS 16 -4.736 3.828 -2.711 123 HB3 CYS 16 1HB CYS 16 -4.962 4.092 -4.435 124 H GLU 17 H GLU 17 -3.241 3.701 -6.044 125 HA GLU 17 HA GLU 17 -1.815 5.174 -6.899 126 HB2 GLU 17 2HB GLU 17 -2.185 6.256 -4.569 127 HB3 GLU 17 1HB GLU 17 -0.575 5.647 -4.202 128 HG2 GLU 17 2HG GLU 17 -0.459 7.958 -4.902 129 HG3 GLU 17 1HG GLU 17 0.317 6.915 -6.099 130 H GLY 18 H GLY 18 -1.147 2.338 -6.286 131 HA2 GLY 18 2HA GLY 18 0.563 0.916 -6.922 132 HA3 GLY 18 1HA GLY 18 1.434 2.335 -7.474 133 H MET 19 H MET 19 0.303 1.679 -4.187 134 HA MET 19 HA MET 19 3.074 2.038 -3.343 135 HB2 MET 19 2HB MET 19 0.554 2.023 -1.676 136 HB3 MET 19 1HB MET 19 2.173 2.350 -1.072 137 HG2 MET 19 2HG MET 19 2.261 4.285 -2.671 138 HG3 MET 19 1HG MET 19 0.560 3.989 -2.992 139 HE1 MET 19 3HE MET 19 0.414 7.210 -0.876 140 HE2 MET 19 1HE MET 19 -0.167 6.394 -2.323 141 HE3 MET 19 2HE MET 19 1.546 6.758 -2.151 142 H VAL 20 H VAL 20 3.891 0.671 -1.564 143 HA VAL 20 HA VAL 20 3.390 -2.068 -2.356 144 HB VAL 20 HB VAL 20 5.432 -2.650 -1.080 145 HG11 VAL 20 1HG1 VAL 20 5.606 -2.106 -3.423 146 HG12 VAL 20 2HG1 VAL 20 7.024 -1.515 -2.554 147 HG13 VAL 20 3HG1 VAL 20 5.753 -0.391 -3.040 148 HG21 VAL 20 3HG2 VAL 20 5.639 0.325 -0.571 149 HG22 VAL 20 1HG2 VAL 20 6.890 -0.865 -0.212 150 HG23 VAL 20 2HG2 VAL 20 5.350 -0.915 0.648 151 H CYS 21 H CYS 21 2.753 -3.685 -1.094 152 HA CYS 21 HA CYS 21 1.359 -2.951 1.351 153 HB2 CYS 21 2HB CYS 21 0.124 -4.287 -0.281 154 HB3 CYS 21 1HB CYS 21 1.410 -5.490 -0.268 155 H ARG 22 H ARG 22 2.391 -3.084 3.154 156 HA ARG 22 HA ARG 22 4.078 -5.377 3.826 157 HB2 ARG 22 2HB ARG 22 5.337 -3.224 2.899 158 HB3 ARG 22 1HB ARG 22 4.984 -2.585 4.501 159 HG2 ARG 22 2HG ARG 22 7.177 -3.473 4.616 160 HG3 ARG 22 1HG ARG 22 6.147 -4.654 5.427 161 HD2 ARG 22 2HD ARG 22 7.683 -5.824 3.987 162 HD3 ARG 22 1HD ARG 22 6.063 -5.955 3.299 163 HE ARG 22 HE ARG 22 7.731 -3.788 2.344 164 HH11 ARG 22 1HH1 ARG 22 6.538 -7.056 1.683 165 HH12 ARG 22 2HH1 ARG 22 6.888 -7.008 0.026 166 HH21 ARG 22 1HH2 ARG 22 8.252 -3.715 0.093 167 HH22 ARG 22 2HH2 ARG 22 7.899 -5.038 -0.915 168 H LEU 23 H LEU 23 4.755 -3.998 6.372 169 HA LEU 23 HA LEU 23 2.392 -4.398 7.838 170 HB2 LEU 23 2HB LEU 23 4.766 -2.664 8.568 171 HB3 LEU 23 1HB LEU 23 3.502 -3.130 9.681 172 HG LEU 23 HG LEU 23 5.491 -4.985 8.367 173 HD11 LEU 23 1HD1 LEU 23 6.446 -3.620 10.147 174 HD12 LEU 23 2HD1 LEU 23 6.326 -5.311 10.630 175 HD13 LEU 23 3HD1 LEU 23 5.159 -4.136 11.236 176 HD21 LEU 23 3HD2 LEU 23 3.259 -5.594 10.312 177 HD22 LEU 23 1HD2 LEU 23 4.510 -6.729 9.802 178 HD23 LEU 23 2HD2 LEU 23 3.351 -6.115 8.629 179 H TRP 24 H TRP 24 3.730 -1.599 6.301 180 HA TRP 24 HA TRP 24 1.074 -0.425 6.356 181 HB2 TRP 24 2HB TRP 24 3.694 0.969 6.878 182 HB3 TRP 24 1HB TRP 24 2.346 1.859 6.200 183 HD1 TRP 24 HD TRP 24 0.105 1.939 7.785 184 HE1 TRP 24 1HE TRP 24 -0.057 2.077 10.359 185 HE3 TRP 24 3HE TRP 24 4.769 0.327 8.910 186 HZ2 TRP 24 2HZ TRP 24 1.642 1.577 12.581 187 HZ3 TRP 24 3HZ TRP 24 5.458 0.179 11.279 188 HH2 TRP 24 HH TRP 24 3.918 0.795 13.069 189 H CYS 25 H CYS 25 0.569 0.636 4.483 190 HA CYS 25 HA CYS 25 2.058 -0.075 2.133 191 HB2 CYS 25 2HB CYS 25 -0.267 1.830 2.498 192 HB3 CYS 25 1HB CYS 25 0.359 1.245 0.962 193 H LYS 26 H LYS 26 3.584 1.181 1.288 194 HA LYS 26 HA LYS 26 3.660 3.994 2.046 195 HB2 LYS 26 2HB LYS 26 6.024 2.104 2.070 196 HB3 LYS 26 1HB LYS 26 6.192 3.845 2.029 197 HG2 LYS 26 2HG LYS 26 5.035 3.957 4.224 198 HG3 LYS 26 1HG LYS 26 4.996 2.191 4.254 199 HD2 LYS 26 2HD LYS 26 7.418 2.090 4.194 200 HD3 LYS 26 1HD LYS 26 7.521 3.835 3.999 201 HE2 LYS 26 2HE LYS 26 8.041 3.276 6.274 202 HE3 LYS 26 1HE LYS 26 6.486 4.096 6.241 203 HZ1 LYS 26 3HZ LYS 26 7.004 1.199 6.638 204 HZ2 LYS 26 1HZ LYS 26 5.455 1.828 6.367 205 HZ3 LYS 26 2HZ LYS 26 6.345 2.305 7.708 206 H LYS 27 H LYS 27 4.510 5.321 0.475 207 HA LYS 27 HA LYS 27 4.208 4.360 -2.174 208 HB2 LYS 27 2HB LYS 27 4.765 6.667 -2.837 209 HB3 LYS 27 1HB LYS 27 3.532 6.633 -1.590 210 HG2 LYS 27 2HG LYS 27 5.328 7.130 0.080 211 HG3 LYS 27 1HG LYS 27 6.432 7.346 -1.281 212 HD2 LYS 27 2HD LYS 27 4.911 9.090 -2.181 213 HD3 LYS 27 1HD LYS 27 3.910 8.909 -0.744 214 HE2 LYS 27 2HE LYS 27 5.352 10.814 -0.479 215 HE3 LYS 27 1HE LYS 27 5.848 9.552 0.645 216 HZ1 LYS 27 3HZ LYS 27 7.146 10.169 -1.953 217 HZ2 LYS 27 1HZ LYS 27 7.648 8.972 -0.894 218 HZ3 LYS 27 2HZ LYS 27 7.745 10.594 -0.449 219 H LYS 28 H LYS 28 5.826 4.367 -3.784 220 HA LYS 28 HA LYS 28 8.173 3.112 -2.763 221 HB2 LYS 28 2HB LYS 28 7.343 3.725 -5.596 222 HB3 LYS 28 1HB LYS 28 8.728 2.748 -5.142 223 HG2 LYS 28 2HG LYS 28 7.256 1.116 -4.084 224 HG3 LYS 28 1HG LYS 28 5.858 2.104 -4.492 225 HD2 LYS 28 2HD LYS 28 7.735 1.080 -6.604 226 HD3 LYS 28 1HD LYS 28 6.426 0.086 -5.990 227 HE2 LYS 28 2HE LYS 28 5.783 1.193 -8.065 228 HE3 LYS 28 1HE LYS 28 4.800 1.754 -6.727 229 HZ1 LYS 28 3HZ LYS 28 5.471 3.509 -8.242 230 HZ2 LYS 28 1HZ LYS 28 7.097 3.281 -7.889 231 HZ3 LYS 28 2HZ LYS 28 6.014 3.819 -6.709 232 H LEU 29 H LEU 29 10.188 3.796 -2.822 233 HA LEU 29 HA LEU 29 10.638 6.543 -2.458 234 HB2 LEU 29 2HB LEU 29 12.537 4.225 -2.684 235 HB3 LEU 29 1HB LEU 29 13.104 5.863 -2.495 236 HG LEU 29 HG LEU 29 13.182 4.730 -0.386 237 HD11 LEU 29 1HD1 LEU 29 12.664 7.079 -0.325 238 HD12 LEU 29 2HD1 LEU 29 11.887 6.224 1.002 239 HD13 LEU 29 3HD1 LEU 29 10.937 6.724 -0.394 240 HD21 LEU 29 3HD2 LEU 29 10.214 4.269 -0.657 241 HD22 LEU 29 1HD2 LEU 29 11.204 3.878 0.749 242 HD23 LEU 29 2HD2 LEU 29 11.462 3.030 -0.778 243 H TRP 30 H TRP 30 12.138 7.860 -3.487 244 HA TRP 30 HA TRP 30 11.978 7.682 -6.379 245 HB2 TRP 30 2HB TRP 30 12.674 10.064 -6.314 246 HB3 TRP 30 1HB TRP 30 11.223 9.792 -5.373 247 HD1 TRP 30 HD TRP 30 14.673 11.098 -5.146 248 HE1 TRP 30 1HE TRP 30 15.183 11.920 -2.731 249 HE3 TRP 30 3HE TRP 30 10.598 9.189 -2.769 250 HZ2 TRP 30 2HZ TRP 30 13.991 11.758 -0.181 251 HZ3 TRP 30 3HZ TRP 30 10.346 9.561 -0.349 252 HH2 TRP 30 HH TRP 30 12.012 10.822 0.910 Start of MODEL 9 1 H1 TYR 1 H TYR 1 -12.280 2.557 1.470 2 HA TYR 1 HA TYR 1 -11.439 5.155 1.175 3 HB2 TYR 1 2HB TYR 1 -10.429 3.820 3.701 4 HB3 TYR 1 1HB TYR 1 -9.760 5.278 2.998 5 HD1 TYR 1 2HD TYR 1 -11.228 7.354 2.932 6 HD2 TYR 1 1HD TYR 1 -12.223 3.895 5.190 7 HE1 TYR 1 2HE TYR 1 -12.742 8.699 4.301 8 HE2 TYR 1 1HE TYR 1 -13.737 5.222 6.568 9 HH TYR 1 HH TYR 1 -14.692 8.382 5.733 10 H CYS 2 H CYS 2 -8.849 5.034 1.190 11 HA CYS 2 HA CYS 2 -7.931 2.380 0.601 12 HB2 CYS 2 2HB CYS 2 -8.573 3.395 -1.605 13 HB3 CYS 2 1HB CYS 2 -7.412 4.686 -1.301 14 H GLN 3 H GLN 3 -5.415 2.695 0.152 15 HA GLN 3 HA GLN 3 -4.538 3.732 2.681 16 HB2 GLN 3 2HB GLN 3 -3.290 2.017 0.572 17 HB3 GLN 3 1HB GLN 3 -2.352 2.634 1.908 18 HG2 GLN 3 2HG GLN 3 -3.080 0.308 2.246 19 HG3 GLN 3 1HG GLN 3 -3.704 1.378 3.486 20 HE21 GLN 3 1HE2 GLN 3 -5.876 1.698 3.628 21 HE22 GLN 3 2HE2 GLN 3 -7.035 0.748 2.780 22 H LYS 4 H LYS 4 -3.988 5.807 2.708 23 HA LYS 4 HA LYS 4 -2.546 7.012 0.450 24 HB2 LYS 4 2HB LYS 4 -3.729 8.197 2.932 25 HB3 LYS 4 1HB LYS 4 -2.940 9.112 1.652 26 HG2 LYS 4 2HG LYS 4 -4.745 8.266 0.123 27 HG3 LYS 4 1HG LYS 4 -5.538 7.620 1.560 28 HD2 LYS 4 2HD LYS 4 -4.667 10.437 1.249 29 HD3 LYS 4 1HD LYS 4 -6.321 9.906 0.889 30 HE2 LYS 4 2HE LYS 4 -6.536 9.149 3.241 31 HE3 LYS 4 1HE LYS 4 -4.897 9.697 3.557 32 HZ1 LYS 4 3HZ LYS 4 -5.554 11.941 3.151 33 HZ2 LYS 4 1HZ LYS 4 -6.579 11.263 4.296 34 HZ3 LYS 4 2HZ LYS 4 -7.129 11.462 2.731 35 H TRP 5 H TRP 5 -0.502 6.872 0.617 36 HA TRP 5 HA TRP 5 1.629 6.341 1.463 37 HB2 TRP 5 2HB TRP 5 1.007 8.827 2.275 38 HB3 TRP 5 1HB TRP 5 1.071 8.066 3.856 39 HD1 TRP 5 HD TRP 5 3.775 6.168 3.368 40 HE1 TRP 5 1HE TRP 5 6.018 7.323 3.139 41 HE3 TRP 5 3HE TRP 5 2.199 10.932 2.166 42 HZ2 TRP 5 2HZ TRP 5 7.046 9.861 2.555 43 HZ3 TRP 5 3HZ TRP 5 3.920 12.648 1.800 44 HH2 TRP 5 HH TRP 5 6.283 12.120 1.992 45 H MET 6 H MET 6 1.877 6.627 4.567 46 HA MET 6 HA MET 6 1.688 3.844 4.992 47 HB2 MET 6 2HB MET 6 2.438 4.313 7.323 48 HB3 MET 6 1HB MET 6 3.482 4.945 6.066 49 HG2 MET 6 2HG MET 6 2.448 7.176 6.411 50 HG3 MET 6 1HG MET 6 1.543 6.495 7.760 51 HE1 MET 6 3HE MET 6 6.148 6.925 7.665 52 HE2 MET 6 1HE MET 6 5.085 7.431 6.357 53 HE3 MET 6 2HE MET 6 5.315 5.713 6.698 54 H TRP 7 H TRP 7 -0.006 2.890 4.979 55 HA TRP 7 HA TRP 7 -2.008 3.185 7.097 56 HB2 TRP 7 2HB TRP 7 -2.578 3.210 4.126 57 HB3 TRP 7 1HB TRP 7 -3.719 2.497 5.244 58 HD1 TRP 7 HD TRP 7 -1.927 5.925 5.585 59 HE1 TRP 7 1HE TRP 7 -3.741 7.744 5.679 60 HE3 TRP 7 3HE TRP 7 -6.034 3.007 4.931 61 HZ2 TRP 7 2HZ TRP 7 -6.531 7.924 5.503 62 HZ3 TRP 7 3HZ TRP 7 -8.255 4.080 4.898 63 HH2 TRP 7 HH TRP 7 -8.482 6.496 5.181 64 H THR 8 H THR 8 -3.328 1.072 7.158 65 HA THR 8 HA THR 8 -1.524 -1.051 6.521 66 HB THR 8 HB THR 8 -3.311 -2.393 7.799 67 HG1 THR 8 1HG THR 8 -5.039 -1.058 7.894 68 HG21 THR 8 3HG2 THR 8 -1.131 -1.757 8.736 69 HG22 THR 8 1HG2 THR 8 -2.394 -1.653 9.961 70 HG23 THR 8 2HG2 THR 8 -1.784 -0.187 9.193 71 H CYS 9 H CYS 9 -1.935 -2.675 5.108 72 HA CYS 9 HA CYS 9 -4.239 -2.311 3.341 73 HB2 CYS 9 2HB CYS 9 -2.817 -3.588 1.699 74 HB3 CYS 9 1HB CYS 9 -2.214 -1.992 2.129 75 H ASP 10 H ASP 10 -4.788 -4.436 2.222 76 HA ASP 10 HA ASP 10 -4.761 -6.678 4.119 77 HB2 ASP 10 2HB ASP 10 -6.983 -5.357 4.023 78 HB3 ASP 10 1HB ASP 10 -7.061 -5.837 2.332 79 H SER 11 H SER 11 -5.871 -8.527 2.432 80 HA SER 11 HA SER 11 -3.952 -8.685 0.278 81 HB2 SER 11 2HB SER 11 -6.202 -10.505 1.117 82 HB3 SER 11 1HB SER 11 -4.961 -10.913 -0.080 83 HG SER 11 HG SER 11 -4.394 -10.151 2.579 84 H GLU 12 H GLU 12 -7.314 -8.021 0.859 85 HA GLU 12 HA GLU 12 -7.980 -7.916 -1.957 86 HB2 GLU 12 2HB GLU 12 -9.560 -7.210 0.500 87 HB3 GLU 12 1HB GLU 12 -10.189 -7.186 -1.136 88 HG2 GLU 12 2HG GLU 12 -9.734 -9.597 -1.311 89 HG3 GLU 12 1HG GLU 12 -9.198 -9.584 0.373 90 H ARG 13 H ARG 13 -7.935 -5.689 0.781 91 HA ARG 13 HA ARG 13 -8.160 -3.396 -0.912 92 HB2 ARG 13 2HB ARG 13 -9.042 -3.564 1.455 93 HB3 ARG 13 1HB ARG 13 -7.376 -3.500 1.997 94 HG2 ARG 13 2HG ARG 13 -8.318 -1.311 2.200 95 HG3 ARG 13 1HG ARG 13 -7.137 -1.317 0.898 96 HD2 ARG 13 2HD ARG 13 -9.235 -0.066 0.367 97 HD3 ARG 13 1HD ARG 13 -8.832 -1.345 -0.773 98 HE ARG 13 HE ARG 13 -10.471 -2.629 0.867 99 HH11 ARG 13 1HH1 ARG 13 -10.930 0.628 -0.443 100 HH12 ARG 13 2HH1 ARG 13 -12.596 0.422 -0.711 101 HH21 ARG 13 1HH2 ARG 13 -12.697 -2.888 0.546 102 HH22 ARG 13 2HH2 ARG 13 -13.658 -1.657 -0.136 103 H LYS 14 H LYS 14 -6.548 -2.840 -2.059 104 HA LYS 14 HA LYS 14 -3.808 -3.478 -1.222 105 HB2 LYS 14 2HB LYS 14 -4.777 -2.675 -3.965 106 HB3 LYS 14 1HB LYS 14 -3.182 -3.272 -3.537 107 HG2 LYS 14 2HG LYS 14 -4.246 -5.440 -2.884 108 HG3 LYS 14 1HG LYS 14 -5.770 -4.809 -3.497 109 HD2 LYS 14 2HD LYS 14 -4.787 -6.160 -5.214 110 HD3 LYS 14 1HD LYS 14 -4.665 -4.475 -5.705 111 HE2 LYS 14 2HE LYS 14 -2.598 -5.682 -6.170 112 HE3 LYS 14 1HE LYS 14 -2.329 -4.416 -4.982 113 HZ1 LYS 14 3HZ LYS 14 -2.628 -7.325 -4.411 114 HZ2 LYS 14 1HZ LYS 14 -2.440 -6.128 -3.234 115 HZ3 LYS 14 2HZ LYS 14 -1.220 -6.420 -4.336 116 H CYS 15 H CYS 15 -2.164 -1.862 -1.845 117 HA CYS 15 HA CYS 15 -2.988 0.680 -0.824 118 HB2 CYS 15 2HB CYS 15 -0.287 0.046 -1.941 119 HB3 CYS 15 1HB CYS 15 -0.755 1.134 -0.625 120 H CYS 16 H CYS 16 -3.711 2.247 -2.114 121 HA CYS 16 HA CYS 16 -3.798 2.027 -4.920 122 HB2 CYS 16 2HB CYS 16 -4.344 4.393 -3.132 123 HB3 CYS 16 1HB CYS 16 -4.581 4.436 -4.875 124 H GLU 17 H GLU 17 -2.915 3.372 -6.513 125 HA GLU 17 HA GLU 17 -1.353 4.444 -7.670 126 HB2 GLU 17 2HB GLU 17 -1.433 6.126 -5.794 127 HB3 GLU 17 1HB GLU 17 -0.100 5.275 -5.034 128 HG2 GLU 17 2HG GLU 17 1.332 5.830 -6.915 129 HG3 GLU 17 1HG GLU 17 -0.017 6.629 -7.721 130 H GLY 18 H GLY 18 -1.085 1.774 -6.164 131 HA2 GLY 18 2HA GLY 18 0.251 -0.050 -6.474 132 HA3 GLY 18 1HA GLY 18 1.241 0.915 -7.560 133 H MET 19 H MET 19 0.455 1.074 -4.137 134 HA MET 19 HA MET 19 3.292 1.531 -3.593 135 HB2 MET 19 2HB MET 19 0.885 1.771 -1.764 136 HB3 MET 19 1HB MET 19 2.540 2.131 -1.301 137 HG2 MET 19 2HG MET 19 2.600 3.931 -2.960 138 HG3 MET 19 1HG MET 19 0.937 3.564 -3.404 139 HE1 MET 19 3HE MET 19 0.195 6.079 -2.995 140 HE2 MET 19 1HE MET 19 1.878 6.458 -2.616 141 HE3 MET 19 2HE MET 19 0.592 6.975 -1.529 142 H VAL 20 H VAL 20 4.351 0.301 -1.908 143 HA VAL 20 HA VAL 20 3.750 -2.453 -2.282 144 HB VAL 20 HB VAL 20 5.928 -1.155 -0.635 145 HG11 VAL 20 1HG1 VAL 20 5.481 -3.426 0.085 146 HG12 VAL 20 2HG1 VAL 20 7.040 -3.340 -0.741 147 HG13 VAL 20 3HG1 VAL 20 5.629 -4.004 -1.572 148 HG21 VAL 20 3HG2 VAL 20 6.005 -2.318 -3.415 149 HG22 VAL 20 1HG2 VAL 20 7.379 -1.666 -2.526 150 HG23 VAL 20 2HG2 VAL 20 6.058 -0.601 -3.017 151 H CYS 21 H CYS 21 2.505 -3.578 -1.147 152 HA CYS 21 HA CYS 21 1.351 -2.750 1.369 153 HB2 CYS 21 2HB CYS 21 0.058 -3.931 -0.435 154 HB3 CYS 21 1HB CYS 21 1.199 -5.261 -0.140 155 H ARG 22 H ARG 22 2.508 -3.029 3.129 156 HA ARG 22 HA ARG 22 3.751 -5.573 3.776 157 HB2 ARG 22 2HB ARG 22 4.871 -2.904 3.441 158 HB3 ARG 22 1HB ARG 22 5.648 -3.915 4.689 159 HG2 ARG 22 2HG ARG 22 5.330 -4.368 1.749 160 HG3 ARG 22 1HG ARG 22 6.855 -3.914 2.525 161 HD2 ARG 22 2HD ARG 22 6.857 -6.089 3.672 162 HD3 ARG 22 1HD ARG 22 5.319 -6.503 2.909 163 HE ARG 22 HE ARG 22 7.508 -5.797 1.165 164 HH11 ARG 22 1HH1 ARG 22 5.689 -8.459 2.670 165 HH12 ARG 22 2HH1 ARG 22 6.116 -9.602 1.498 166 HH21 ARG 22 1HH2 ARG 22 8.072 -7.410 -0.490 167 HH22 ARG 22 2HH2 ARG 22 7.478 -8.985 -0.338 168 H LEU 23 H LEU 23 4.866 -4.158 6.122 169 HA LEU 23 HA LEU 23 2.882 -4.281 8.040 170 HB2 LEU 23 2HB LEU 23 5.160 -2.282 7.998 171 HB3 LEU 23 1HB LEU 23 4.233 -2.726 9.411 172 HG LEU 23 HG LEU 23 6.060 -4.577 7.875 173 HD11 LEU 23 1HD1 LEU 23 7.502 -4.431 9.829 174 HD12 LEU 23 2HD1 LEU 23 6.409 -3.249 10.546 175 HD13 LEU 23 3HD1 LEU 23 7.286 -2.855 9.067 176 HD21 LEU 23 3HD2 LEU 23 4.213 -5.781 8.913 177 HD22 LEU 23 1HD2 LEU 23 4.540 -4.985 10.453 178 HD23 LEU 23 2HD2 LEU 23 5.720 -6.102 9.768 179 H TRP 24 H TRP 24 3.898 -1.440 6.212 180 HA TRP 24 HA TRP 24 1.174 -0.478 6.236 181 HB2 TRP 24 2HB TRP 24 3.601 1.105 7.087 182 HB3 TRP 24 1HB TRP 24 2.255 1.936 6.341 183 HD1 TRP 24 HD TRP 24 -0.037 1.993 7.752 184 HE1 TRP 24 1HE TRP 24 -0.473 1.788 10.300 185 HE3 TRP 24 3HE TRP 24 4.396 0.057 9.101 186 HZ2 TRP 24 2HZ TRP 24 0.938 0.911 12.580 187 HZ3 TRP 24 3HZ TRP 24 4.827 -0.451 11.488 188 HH2 TRP 24 HH TRP 24 3.129 -0.027 13.181 189 H CYS 25 H CYS 25 0.657 0.531 4.338 190 HA CYS 25 HA CYS 25 2.376 0.126 2.060 191 HB2 CYS 25 2HB CYS 25 -0.013 1.965 2.321 192 HB3 CYS 25 1HB CYS 25 0.679 1.319 0.838 193 H LYS 26 H LYS 26 3.645 1.800 1.127 194 HA LYS 26 HA LYS 26 3.375 4.459 2.223 195 HB2 LYS 26 2HB LYS 26 6.037 3.011 2.105 196 HB3 LYS 26 1HB LYS 26 5.833 4.710 2.498 197 HG2 LYS 26 2HG LYS 26 4.511 3.984 4.517 198 HG3 LYS 26 1HG LYS 26 4.985 2.328 4.149 199 HD2 LYS 26 2HD LYS 26 6.832 4.631 4.791 200 HD3 LYS 26 1HD LYS 26 6.454 3.267 5.839 201 HE2 LYS 26 2HE LYS 26 7.743 3.094 3.160 202 HE3 LYS 26 1HE LYS 26 8.647 3.096 4.676 203 HZ1 LYS 26 3HZ LYS 26 6.703 0.989 3.779 204 HZ2 LYS 26 1HZ LYS 26 7.445 1.019 5.291 205 HZ3 LYS 26 2HZ LYS 26 8.363 0.816 3.917 206 H LYS 27 H LYS 27 4.553 6.015 0.756 207 HA LYS 27 HA LYS 27 3.975 5.184 -1.893 208 HB2 LYS 27 2HB LYS 27 4.726 7.399 -2.631 209 HB3 LYS 27 1HB LYS 27 3.591 7.503 -1.298 210 HG2 LYS 27 2HG LYS 27 5.278 8.161 0.210 211 HG3 LYS 27 1HG LYS 27 6.562 7.679 -0.902 212 HD2 LYS 27 2HD LYS 27 6.284 10.118 -0.861 213 HD3 LYS 27 1HD LYS 27 5.918 9.454 -2.451 214 HE2 LYS 27 2HE LYS 27 3.482 9.525 -1.814 215 HE3 LYS 27 1HE LYS 27 3.959 10.382 -0.350 216 HZ1 LYS 27 3HZ LYS 27 4.903 12.133 -1.738 217 HZ2 LYS 27 1HZ LYS 27 3.274 11.913 -2.128 218 HZ3 LYS 27 2HZ LYS 27 4.472 11.289 -3.119 219 H LYS 28 H LYS 28 5.414 5.235 -3.655 220 HA LYS 28 HA LYS 28 7.912 3.982 -2.898 221 HB2 LYS 28 2HB LYS 28 7.975 3.418 -5.425 222 HB3 LYS 28 1HB LYS 28 6.794 2.592 -4.420 223 HG2 LYS 28 2HG LYS 28 5.089 4.191 -5.152 224 HG3 LYS 28 1HG LYS 28 6.274 4.938 -6.228 225 HD2 LYS 28 2HD LYS 28 6.423 2.925 -7.522 226 HD3 LYS 28 1HD LYS 28 5.450 2.038 -6.341 227 HE2 LYS 28 2HE LYS 28 3.548 3.487 -6.805 228 HE3 LYS 28 1HE LYS 28 4.501 4.396 -7.968 229 HZ1 LYS 28 3HZ LYS 28 3.864 1.506 -8.201 230 HZ2 LYS 28 1HZ LYS 28 4.635 2.458 -9.353 231 HZ3 LYS 28 2HZ LYS 28 3.021 2.723 -8.995 232 H LEU 29 H LEU 29 9.811 4.819 -3.223 233 HA LEU 29 HA LEU 29 9.891 7.605 -4.086 234 HB2 LEU 29 2HB LEU 29 11.875 5.937 -2.526 235 HB3 LEU 29 1HB LEU 29 12.217 7.556 -3.079 236 HG LEU 29 HG LEU 29 10.257 8.327 -1.650 237 HD11 LEU 29 1HD1 LEU 29 9.125 6.206 -1.344 238 HD12 LEU 29 2HD1 LEU 29 9.579 6.910 0.208 239 HD13 LEU 29 3HD1 LEU 29 10.515 5.574 -0.461 240 HD21 LEU 29 3HD2 LEU 29 12.628 7.070 -0.282 241 HD22 LEU 29 1HD2 LEU 29 11.572 8.298 0.415 242 HD23 LEU 29 2HD2 LEU 29 12.561 8.683 -0.992 243 H TRP 30 H TRP 30 9.793 5.225 -5.853 244 HA TRP 30 HA TRP 30 11.933 6.049 -7.623 245 HB2 TRP 30 2HB TRP 30 12.824 4.073 -6.330 246 HB3 TRP 30 1HB TRP 30 11.470 3.136 -6.938 247 HD1 TRP 30 HD TRP 30 11.741 2.046 -9.227 248 HE1 TRP 30 1HE TRP 30 13.597 2.017 -11.037 249 HE3 TRP 30 3HE TRP 30 14.728 5.716 -7.339 250 HZ2 TRP 30 2HZ TRP 30 16.026 3.395 -11.556 251 HZ3 TRP 30 3HZ TRP 30 16.793 6.304 -8.537 252 HH2 TRP 30 HH TRP 30 17.422 5.163 -10.602 Start of MODEL 10 1 H1 TYR 1 H TYR 1 -11.237 4.133 2.432 2 HA TYR 1 HA TYR 1 -11.074 2.060 1.153 3 HB2 TYR 1 2HB TYR 1 -11.382 4.384 -0.775 4 HB3 TYR 1 1HB TYR 1 -11.994 2.753 -0.998 5 HD1 TYR 1 2HD TYR 1 -12.475 5.948 0.719 6 HD2 TYR 1 1HD TYR 1 -14.035 2.036 0.139 7 HE1 TYR 1 2HE TYR 1 -14.579 6.657 1.717 8 HE2 TYR 1 1HE TYR 1 -16.163 2.734 1.138 9 HH TYR 1 HH TYR 1 -16.854 6.042 1.737 10 H CYS 2 H CYS 2 -8.790 4.334 0.985 11 HA CYS 2 HA CYS 2 -7.020 2.685 -0.597 12 HB2 CYS 2 2HB CYS 2 -7.725 5.504 -1.255 13 HB3 CYS 2 1HB CYS 2 -6.111 4.905 -1.617 14 H GLN 3 H GLN 3 -4.900 2.974 -0.229 15 HA GLN 3 HA GLN 3 -4.322 3.838 2.443 16 HB2 GLN 3 2HB GLN 3 -2.796 2.330 0.318 17 HB3 GLN 3 1HB GLN 3 -2.032 2.880 1.792 18 HG2 GLN 3 2HG GLN 3 -2.684 0.485 1.828 19 HG3 GLN 3 1HG GLN 3 -3.386 1.418 3.133 20 HE21 GLN 3 1HE2 GLN 3 -5.585 1.663 3.210 21 HE22 GLN 3 2HE2 GLN 3 -6.678 0.773 2.223 22 H LYS 4 H LYS 4 -3.881 5.943 2.672 23 HA LYS 4 HA LYS 4 -2.393 7.331 0.556 24 HB2 LYS 4 2HB LYS 4 -3.910 8.330 2.954 25 HB3 LYS 4 1HB LYS 4 -2.977 9.376 1.883 26 HG2 LYS 4 2HG LYS 4 -4.439 8.642 0.017 27 HG3 LYS 4 1HG LYS 4 -5.399 7.738 1.189 28 HD2 LYS 4 2HD LYS 4 -4.831 10.661 1.336 29 HD3 LYS 4 1HD LYS 4 -6.313 10.001 0.623 30 HE2 LYS 4 2HE LYS 4 -6.851 8.959 2.807 31 HE3 LYS 4 1HE LYS 4 -5.389 9.654 3.493 32 HZ1 LYS 4 3HZ LYS 4 -7.334 10.943 4.039 33 HZ2 LYS 4 1HZ LYS 4 -7.694 11.195 2.422 34 HZ3 LYS 4 2HZ LYS 4 -6.295 11.858 3.115 35 H TRP 5 H TRP 5 -0.422 7.375 0.767 36 HA TRP 5 HA TRP 5 1.649 6.668 1.546 37 HB2 TRP 5 2HB TRP 5 1.109 9.124 2.500 38 HB3 TRP 5 1HB TRP 5 1.242 8.280 4.040 39 HD1 TRP 5 HD TRP 5 3.785 6.521 3.866 40 HE1 TRP 5 1HE TRP 5 6.103 7.470 3.319 41 HE3 TRP 5 3HE TRP 5 2.420 10.925 1.612 42 HZ2 TRP 5 2HZ TRP 5 7.225 9.723 2.148 43 HZ3 TRP 5 3HZ TRP 5 4.205 12.420 0.816 44 HH2 TRP 5 HH TRP 5 6.558 11.825 1.081 45 H MET 6 H MET 6 1.969 6.741 4.646 46 HA MET 6 HA MET 6 1.809 3.930 4.947 47 HB2 MET 6 2HB MET 6 2.470 4.283 7.294 48 HB3 MET 6 1HB MET 6 3.502 5.131 6.159 49 HG2 MET 6 2HG MET 6 2.261 7.214 6.669 50 HG3 MET 6 1HG MET 6 1.343 6.323 7.881 51 HE1 MET 6 3HE MET 6 2.002 8.054 9.710 52 HE2 MET 6 1HE MET 6 2.925 8.983 8.530 53 HE3 MET 6 2HE MET 6 3.658 8.544 10.075 54 H TRP 7 H TRP 7 0.095 2.925 4.823 55 HA TRP 7 HA TRP 7 -1.965 3.114 6.895 56 HB2 TRP 7 2HB TRP 7 -2.420 3.292 3.923 57 HB3 TRP 7 1HB TRP 7 -3.577 2.435 4.920 58 HD1 TRP 7 HD TRP 7 -1.928 5.866 5.594 59 HE1 TRP 7 1HE TRP 7 -3.800 7.594 5.889 60 HE3 TRP 7 3HE TRP 7 -5.891 2.871 4.634 61 HZ2 TRP 7 2HZ TRP 7 -6.599 7.677 5.712 62 HZ3 TRP 7 3HZ TRP 7 -8.162 3.846 4.702 63 HH2 TRP 7 HH TRP 7 -8.478 6.218 5.234 64 H THR 8 H THR 8 -3.276 0.976 6.805 65 HA THR 8 HA THR 8 -1.352 -1.108 6.338 66 HB THR 8 HB THR 8 -3.081 -2.458 7.588 67 HG1 THR 8 1HG THR 8 -4.923 -1.444 7.484 68 HG21 THR 8 3HG2 THR 8 -2.535 -1.453 9.755 69 HG22 THR 8 1HG2 THR 8 -2.021 0.025 8.940 70 HG23 THR 8 2HG2 THR 8 -1.126 -1.472 8.691 71 H CYS 9 H CYS 9 -1.849 -2.983 5.116 72 HA CYS 9 HA CYS 9 -3.918 -2.559 3.089 73 HB2 CYS 9 2HB CYS 9 -2.454 -4.214 1.763 74 HB3 CYS 9 1HB CYS 9 -1.859 -2.570 1.957 75 H ASP 10 H ASP 10 -4.758 -4.695 2.151 76 HA ASP 10 HA ASP 10 -5.003 -6.702 4.266 77 HB2 ASP 10 2HB ASP 10 -7.325 -5.435 2.768 78 HB3 ASP 10 1HB ASP 10 -7.439 -6.929 3.665 79 H SER 11 H SER 11 -6.614 -8.492 3.087 80 HA SER 11 HA SER 11 -4.945 -9.768 1.266 81 HB2 SER 11 2HB SER 11 -7.883 -10.249 1.758 82 HB3 SER 11 1HB SER 11 -6.688 -11.418 1.185 83 HG SER 11 HG SER 11 -5.593 -11.155 3.148 84 H GLU 12 H GLU 12 -8.033 -8.054 0.776 85 HA GLU 12 HA GLU 12 -7.389 -8.014 -2.072 86 HB2 GLU 12 2HB GLU 12 -10.056 -7.753 -0.723 87 HB3 GLU 12 1HB GLU 12 -9.804 -7.464 -2.437 88 HG2 GLU 12 2HG GLU 12 -8.924 -9.786 -2.618 89 HG3 GLU 12 1HG GLU 12 -9.389 -10.037 -0.938 90 H ARG 13 H ARG 13 -7.393 -6.054 0.607 91 HA ARG 13 HA ARG 13 -7.872 -3.703 -1.012 92 HB2 ARG 13 2HB ARG 13 -8.681 -3.781 1.387 93 HB3 ARG 13 1HB ARG 13 -6.989 -3.755 1.861 94 HG2 ARG 13 2HG ARG 13 -7.995 -1.513 1.988 95 HG3 ARG 13 1HG ARG 13 -6.648 -1.640 0.842 96 HD2 ARG 13 2HD ARG 13 -8.630 -0.309 0.032 97 HD3 ARG 13 1HD ARG 13 -8.073 -1.593 -1.031 98 HE ARG 13 HE ARG 13 -10.025 -2.765 0.454 99 HH11 ARG 13 1HH1 ARG 13 -10.007 0.225 -1.410 100 HH12 ARG 13 2HH1 ARG 13 -11.585 0.029 -2.007 101 HH21 ARG 13 1HH2 ARG 13 -12.177 -3.039 -0.315 102 HH22 ARG 13 2HH2 ARG 13 -12.894 -1.878 -1.334 103 H LYS 14 H LYS 14 -6.377 -3.130 -2.215 104 HA LYS 14 HA LYS 14 -3.613 -3.741 -1.553 105 HB2 LYS 14 2HB LYS 14 -4.940 -3.042 -4.154 106 HB3 LYS 14 1HB LYS 14 -3.222 -3.354 -3.967 107 HG2 LYS 14 2HG LYS 14 -3.651 -5.642 -3.323 108 HG3 LYS 14 1HG LYS 14 -5.390 -5.355 -3.347 109 HD2 LYS 14 2HD LYS 14 -3.571 -5.115 -5.744 110 HD3 LYS 14 1HD LYS 14 -4.555 -6.529 -5.360 111 HE2 LYS 14 2HE LYS 14 -6.579 -5.191 -5.524 112 HE3 LYS 14 1HE LYS 14 -5.632 -3.748 -5.846 113 HZ1 LYS 14 3HZ LYS 14 -5.806 -6.146 -7.582 114 HZ2 LYS 14 1HZ LYS 14 -4.837 -4.788 -7.881 115 HZ3 LYS 14 2HZ LYS 14 -6.524 -4.652 -7.839 116 H CYS 15 H CYS 15 -2.084 -2.157 -1.703 117 HA CYS 15 HA CYS 15 -2.954 0.339 -0.724 118 HB2 CYS 15 2HB CYS 15 -0.222 -0.160 -1.830 119 HB3 CYS 15 1HB CYS 15 -0.761 0.843 -0.467 120 H CYS 16 H CYS 16 -3.825 1.783 -1.912 121 HA CYS 16 HA CYS 16 -3.835 1.842 -4.735 122 HB2 CYS 16 2HB CYS 16 -4.665 3.986 -2.789 123 HB3 CYS 16 1HB CYS 16 -5.018 4.008 -4.514 124 H GLU 17 H GLU 17 -3.197 3.693 -6.115 125 HA GLU 17 HA GLU 17 -1.691 4.974 -7.085 126 HB2 GLU 17 2HB GLU 17 -1.926 6.397 -4.977 127 HB3 GLU 17 1HB GLU 17 -0.520 5.559 -4.340 128 HG2 GLU 17 2HG GLU 17 0.859 6.462 -6.118 129 HG3 GLU 17 1HG GLU 17 -0.546 7.228 -6.846 130 H GLY 18 H GLY 18 -1.270 2.155 -6.152 131 HA2 GLY 18 2HA GLY 18 0.222 0.502 -6.672 132 HA3 GLY 18 1HA GLY 18 1.160 1.716 -7.531 133 H MET 19 H MET 19 0.303 1.369 -4.118 134 HA MET 19 HA MET 19 3.141 1.745 -3.460 135 HB2 MET 19 2HB MET 19 0.744 1.656 -1.612 136 HB3 MET 19 1HB MET 19 2.386 2.075 -1.155 137 HG2 MET 19 2HG MET 19 2.252 4.056 -2.574 138 HG3 MET 19 1HG MET 19 0.604 3.615 -3.006 139 HE1 MET 19 3HE MET 19 -0.420 5.872 -2.268 140 HE2 MET 19 1HE MET 19 1.235 6.416 -1.984 141 HE3 MET 19 2HE MET 19 -0.005 6.679 -0.759 142 H VAL 20 H VAL 20 4.113 0.272 -1.922 143 HA VAL 20 HA VAL 20 3.301 -2.430 -2.583 144 HB VAL 20 HB VAL 20 5.723 -1.514 -1.009 145 HG11 VAL 20 1HG1 VAL 20 5.124 -3.823 -0.567 146 HG12 VAL 20 2HG1 VAL 20 6.623 -3.733 -1.494 147 HG13 VAL 20 3HG1 VAL 20 5.112 -4.169 -2.296 148 HG21 VAL 20 3HG2 VAL 20 6.991 -1.884 -3.073 149 HG22 VAL 20 1HG2 VAL 20 5.772 -0.626 -3.283 150 HG23 VAL 20 2HG2 VAL 20 5.493 -2.246 -3.926 151 H CYS 21 H CYS 21 2.382 -3.837 -1.224 152 HA CYS 21 HA CYS 21 1.353 -2.944 1.281 153 HB2 CYS 21 2HB CYS 21 0.054 -4.459 -0.115 154 HB3 CYS 21 1HB CYS 21 1.339 -5.657 -0.056 155 H ARG 22 H ARG 22 2.158 -3.217 3.218 156 HA ARG 22 HA ARG 22 4.132 -5.202 3.885 157 HB2 ARG 22 2HB ARG 22 5.234 -3.033 2.830 158 HB3 ARG 22 1HB ARG 22 4.807 -2.290 4.363 159 HG2 ARG 22 2HG ARG 22 7.094 -2.985 4.475 160 HG3 ARG 22 1HG ARG 22 6.166 -4.069 5.509 161 HD2 ARG 22 2HD ARG 22 7.705 -5.392 4.235 162 HD3 ARG 22 1HD ARG 22 6.087 -5.694 3.616 163 HE ARG 22 HE ARG 22 7.520 -3.626 2.228 164 HH11 ARG 22 1HH1 ARG 22 6.781 -7.092 2.274 165 HH12 ARG 22 2HH1 ARG 22 7.277 -7.344 0.662 166 HH21 ARG 22 1HH2 ARG 22 8.194 -3.989 0.074 167 HH22 ARG 22 2HH2 ARG 22 8.108 -5.535 -0.632 168 H LEU 23 H LEU 23 4.747 -3.696 6.368 169 HA LEU 23 HA LEU 23 2.437 -4.181 7.942 170 HB2 LEU 23 2HB LEU 23 4.738 -2.290 8.505 171 HB3 LEU 23 1HB LEU 23 3.569 -2.833 9.681 172 HG LEU 23 HG LEU 23 5.549 -4.609 8.274 173 HD11 LEU 23 1HD1 LEU 23 6.657 -3.048 9.770 174 HD12 LEU 23 2HD1 LEU 23 6.689 -4.676 10.446 175 HD13 LEU 23 3HD1 LEU 23 5.550 -3.482 11.070 176 HD21 LEU 23 3HD2 LEU 23 4.875 -6.265 9.968 177 HD22 LEU 23 1HD2 LEU 23 3.522 -5.799 8.937 178 HD23 LEU 23 2HD2 LEU 23 3.657 -5.142 10.567 179 H TRP 24 H TRP 24 3.791 -1.392 6.408 180 HA TRP 24 HA TRP 24 1.190 -0.137 6.291 181 HB2 TRP 24 2HB TRP 24 3.777 1.157 7.146 182 HB3 TRP 24 1HB TRP 24 2.475 2.101 6.457 183 HD1 TRP 24 HD TRP 24 0.222 2.265 7.928 184 HE1 TRP 24 1HE TRP 24 -0.110 2.130 10.495 185 HE3 TRP 24 3HE TRP 24 4.614 0.112 9.128 186 HZ2 TRP 24 2HZ TRP 24 1.360 1.209 12.734 187 HZ3 TRP 24 3HZ TRP 24 5.128 -0.376 11.509 188 HH2 TRP 24 HH TRP 24 3.522 0.172 13.262 189 H CYS 25 H CYS 25 0.797 0.442 4.299 190 HA CYS 25 HA CYS 25 2.698 0.019 2.190 191 HB2 CYS 25 2HB CYS 25 0.175 1.680 2.088 192 HB3 CYS 25 1HB CYS 25 0.987 0.864 0.758 193 H LYS 26 H LYS 26 4.122 1.576 1.486 194 HA LYS 26 HA LYS 26 3.463 4.316 2.198 195 HB2 LYS 26 2HB LYS 26 6.234 3.106 2.189 196 HB3 LYS 26 1HB LYS 26 5.879 4.815 2.392 197 HG2 LYS 26 2HG LYS 26 4.536 4.067 4.459 198 HG3 LYS 26 1HG LYS 26 5.415 2.547 4.301 199 HD2 LYS 26 2HD LYS 26 6.626 5.295 4.641 200 HD3 LYS 26 1HD LYS 26 6.554 4.037 5.867 201 HE2 LYS 26 2HE LYS 26 8.019 3.841 3.244 202 HE3 LYS 26 1HE LYS 26 8.765 4.271 4.779 203 HZ1 LYS 26 3HZ LYS 26 8.167 2.087 5.638 204 HZ2 LYS 26 1HZ LYS 26 9.092 1.924 4.243 205 HZ3 LYS 26 2HZ LYS 26 7.436 1.672 4.179 206 H LYS 27 H LYS 27 4.433 5.842 0.664 207 HA LYS 27 HA LYS 27 4.057 4.719 -1.939 208 HB2 LYS 27 2HB LYS 27 4.145 6.919 -2.810 209 HB3 LYS 27 1HB LYS 27 3.215 7.020 -1.325 210 HG2 LYS 27 2HG LYS 27 5.136 7.962 -0.167 211 HG3 LYS 27 1HG LYS 27 6.117 7.783 -1.622 212 HD2 LYS 27 2HD LYS 27 3.675 9.539 -1.319 213 HD3 LYS 27 1HD LYS 27 5.346 10.087 -1.359 214 HE2 LYS 27 2HE LYS 27 3.863 8.733 -3.636 215 HE3 LYS 27 1HE LYS 27 4.212 10.441 -3.485 216 HZ1 LYS 27 3HZ LYS 27 6.306 8.309 -3.827 217 HZ2 LYS 27 1HZ LYS 27 6.581 9.971 -3.657 218 HZ3 LYS 27 2HZ LYS 27 5.756 9.393 -4.971 219 H LYS 28 H LYS 28 5.542 4.713 -3.552 220 HA LYS 28 HA LYS 28 8.200 4.181 -2.730 221 HB2 LYS 28 2HB LYS 28 6.949 4.439 -5.472 222 HB3 LYS 28 1HB LYS 28 8.592 3.878 -5.183 223 HG2 LYS 28 2HG LYS 28 7.763 1.976 -3.932 224 HG3 LYS 28 1HG LYS 28 6.110 2.545 -4.106 225 HD2 LYS 28 2HD LYS 28 7.911 1.743 -6.396 226 HD3 LYS 28 1HD LYS 28 6.702 0.697 -5.655 227 HE2 LYS 28 2HE LYS 28 4.957 2.348 -6.279 228 HE3 LYS 28 1HE LYS 28 6.191 3.298 -7.106 229 HZ1 LYS 28 3HZ LYS 28 4.981 1.890 -8.647 230 HZ2 LYS 28 1HZ LYS 28 5.398 0.517 -7.787 231 HZ3 LYS 28 2HZ LYS 28 6.577 1.414 -8.585 232 H LEU 29 H LEU 29 9.835 5.523 -2.649 233 HA LEU 29 HA LEU 29 9.423 8.247 -3.614 234 HB2 LEU 29 2HB LEU 29 11.235 7.234 -1.418 235 HB3 LEU 29 1HB LEU 29 11.242 8.880 -2.013 236 HG LEU 29 HG LEU 29 8.965 7.512 -0.571 237 HD11 LEU 29 1HD1 LEU 29 9.430 9.129 1.195 238 HD12 LEU 29 2HD1 LEU 29 10.781 9.768 0.263 239 HD13 LEU 29 3HD1 LEU 29 10.839 8.117 0.879 240 HD21 LEU 29 3HD2 LEU 29 9.178 10.327 -1.644 241 HD22 LEU 29 1HD2 LEU 29 7.887 9.723 -0.605 242 HD23 LEU 29 2HD2 LEU 29 8.088 9.066 -2.224 243 H TRP 30 H TRP 30 10.400 8.693 -5.336 244 HA TRP 30 HA TRP 30 12.669 7.064 -6.202 245 HB2 TRP 30 2HB TRP 30 10.923 8.962 -7.771 246 HB3 TRP 30 1HB TRP 30 12.154 7.908 -8.450 247 HD1 TRP 30 HD TRP 30 8.571 8.022 -7.624 248 HE1 TRP 30 1HE TRP 30 7.480 5.696 -7.938 249 HE3 TRP 30 3HE TRP 30 12.813 5.223 -8.039 250 HZ2 TRP 30 2HZ TRP 30 8.350 3.023 -8.318 251 HZ3 TRP 30 3HZ TRP 30 12.605 2.796 -8.369 252 HH2 TRP 30 HH TRP 30 10.419 1.725 -8.502 Start of MODEL 11 1 H1 TYR 1 H TYR 1 -9.879 2.268 3.585 2 HA TYR 1 HA TYR 1 -10.662 1.213 1.748 3 HB2 TYR 1 2HB TYR 1 -11.808 3.910 0.984 4 HB3 TYR 1 1HB TYR 1 -12.116 2.401 0.136 5 HD1 TYR 1 2HD TYR 1 -13.458 0.622 1.240 6 HD2 TYR 1 1HD TYR 1 -12.971 4.463 2.999 7 HE1 TYR 1 2HE TYR 1 -15.368 0.183 2.706 8 HE2 TYR 1 1HE TYR 1 -14.877 4.037 4.472 9 HH TYR 1 HH TYR 1 -16.201 0.966 4.895 10 H CYS 2 H CYS 2 -9.010 4.175 1.598 11 HA CYS 2 HA CYS 2 -7.448 3.118 -0.613 12 HB2 CYS 2 2HB CYS 2 -8.913 4.868 -1.483 13 HB3 CYS 2 1HB CYS 2 -8.179 5.998 -0.310 14 H GLN 3 H GLN 3 -5.557 3.172 -0.317 15 HA GLN 3 HA GLN 3 -4.635 3.823 2.308 16 HB2 GLN 3 2HB GLN 3 -3.569 1.943 0.235 17 HB3 GLN 3 1HB GLN 3 -2.546 2.449 1.578 18 HG2 GLN 3 2HG GLN 3 -3.658 0.333 2.001 19 HG3 GLN 3 1HG GLN 3 -4.070 1.573 3.180 20 HE21 GLN 3 1HE2 GLN 3 -5.919 0.966 3.794 21 HE22 GLN 3 2HE2 GLN 3 -7.315 0.839 2.787 22 H LYS 4 H LYS 4 -3.917 5.992 2.246 23 HA LYS 4 HA LYS 4 -2.142 6.733 0.038 24 HB2 LYS 4 2HB LYS 4 -3.720 8.408 1.959 25 HB3 LYS 4 1HB LYS 4 -2.629 9.070 0.729 26 HG2 LYS 4 2HG LYS 4 -4.016 7.850 -0.971 27 HG3 LYS 4 1HG LYS 4 -5.152 7.495 0.331 28 HD2 LYS 4 2HD LYS 4 -4.237 10.207 -0.469 29 HD3 LYS 4 1HD LYS 4 -5.741 9.468 -1.037 30 HE2 LYS 4 2HE LYS 4 -6.501 9.332 1.320 31 HE3 LYS 4 1HE LYS 4 -5.012 10.132 1.823 32 HZ1 LYS 4 3HZ LYS 4 -6.914 11.644 1.637 33 HZ2 LYS 4 1HZ LYS 4 -7.022 11.313 -0.004 34 HZ3 LYS 4 2HZ LYS 4 -5.662 12.094 0.622 35 H TRP 5 H TRP 5 -0.185 6.545 0.401 36 HA TRP 5 HA TRP 5 1.808 6.130 1.417 37 HB2 TRP 5 2HB TRP 5 1.637 8.625 1.739 38 HB3 TRP 5 1HB TRP 5 0.932 8.342 3.318 39 HD1 TRP 5 HD TRP 5 4.086 6.311 2.157 40 HE1 TRP 5 1HE TRP 5 6.038 6.998 3.598 41 HE3 TRP 5 3HE TRP 5 1.876 10.125 4.774 42 HZ2 TRP 5 2HZ TRP 5 6.629 8.885 5.630 43 HZ3 TRP 5 3HZ TRP 5 3.227 11.313 6.472 44 HH2 TRP 5 HH TRP 5 5.554 10.693 6.881 45 H MET 6 H MET 6 2.084 6.504 4.476 46 HA MET 6 HA MET 6 1.913 3.773 4.993 47 HB2 MET 6 2HB MET 6 2.453 4.331 7.348 48 HB3 MET 6 1HB MET 6 3.518 5.077 6.168 49 HG2 MET 6 2HG MET 6 2.303 7.193 6.426 50 HG3 MET 6 1HG MET 6 1.256 6.437 7.624 51 HE1 MET 6 3HE MET 6 3.398 8.794 9.848 52 HE2 MET 6 1HE MET 6 1.772 8.277 9.405 53 HE3 MET 6 2HE MET 6 2.778 9.126 8.229 54 H TRP 7 H TRP 7 0.168 2.730 4.901 55 HA TRP 7 HA TRP 7 -1.960 3.195 6.879 56 HB2 TRP 7 2HB TRP 7 -2.363 2.940 3.897 57 HB3 TRP 7 1HB TRP 7 -3.591 2.400 5.023 58 HD1 TRP 7 HD TRP 7 -1.589 5.703 4.855 59 HE1 TRP 7 1HE TRP 7 -3.264 7.659 4.863 60 HE3 TRP 7 3HE TRP 7 -5.897 3.027 4.932 61 HZ2 TRP 7 2HZ TRP 7 -6.044 8.006 4.899 62 HZ3 TRP 7 3HZ TRP 7 -8.043 4.250 4.944 63 HH2 TRP 7 HH TRP 7 -8.084 6.697 4.923 64 H THR 8 H THR 8 -3.336 1.202 7.077 65 HA THR 8 HA THR 8 -1.660 -1.102 6.791 66 HB THR 8 HB THR 8 -3.599 -2.173 8.067 67 HG1 THR 8 1HG THR 8 -5.182 -0.669 7.578 68 HG21 THR 8 3HG2 THR 8 -1.532 -1.446 9.179 69 HG22 THR 8 1HG2 THR 8 -2.933 -1.139 10.204 70 HG23 THR 8 2HG2 THR 8 -2.180 0.188 9.321 71 H CYS 9 H CYS 9 -2.091 -2.787 5.406 72 HA CYS 9 HA CYS 9 -4.268 -2.350 3.510 73 HB2 CYS 9 2HB CYS 9 -2.780 -3.796 1.971 74 HB3 CYS 9 1HB CYS 9 -2.275 -2.146 2.291 75 H ASP 10 H ASP 10 -4.859 -4.535 2.370 76 HA ASP 10 HA ASP 10 -5.164 -6.591 4.442 77 HB2 ASP 10 2HB ASP 10 -7.301 -5.633 2.494 78 HB3 ASP 10 1HB ASP 10 -7.416 -7.072 3.467 79 H SER 11 H SER 11 -6.317 -8.545 2.968 80 HA SER 11 HA SER 11 -4.188 -9.190 1.171 81 HB2 SER 11 2HB SER 11 -5.349 -10.867 2.706 82 HB3 SER 11 1HB SER 11 -6.748 -10.754 1.642 83 HG SER 11 HG SER 11 -5.592 -11.654 0.008 84 H GLU 12 H GLU 12 -7.633 -8.480 0.935 85 HA GLU 12 HA GLU 12 -7.519 -8.420 -1.949 86 HB2 GLU 12 2HB GLU 12 -9.651 -7.778 0.035 87 HB3 GLU 12 1HB GLU 12 -9.898 -7.509 -1.675 88 HG2 GLU 12 2HG GLU 12 -9.281 -10.155 -0.344 89 HG3 GLU 12 1HG GLU 12 -10.864 -9.639 -0.924 90 H ARG 13 H ARG 13 -7.567 -6.115 0.694 91 HA ARG 13 HA ARG 13 -7.894 -3.845 -1.030 92 HB2 ARG 13 2HB ARG 13 -8.663 -3.880 1.373 93 HB3 ARG 13 1HB ARG 13 -6.970 -3.849 1.837 94 HG2 ARG 13 2HG ARG 13 -7.869 -1.639 2.020 95 HG3 ARG 13 1HG ARG 13 -6.700 -1.692 0.701 96 HD2 ARG 13 2HD ARG 13 -8.702 -0.401 0.112 97 HD3 ARG 13 1HD ARG 13 -8.513 -1.814 -0.922 98 HE ARG 13 HE ARG 13 -10.110 -2.687 1.073 99 HH11 ARG 13 1HH1 ARG 13 -10.362 -0.016 -1.223 100 HH12 ARG 13 2HH1 ARG 13 -12.057 0.040 -1.204 101 HH21 ARG 13 1HH2 ARG 13 -12.416 -2.563 1.196 102 HH22 ARG 13 2HH2 ARG 13 -13.276 -1.455 0.243 103 H LYS 14 H LYS 14 -6.361 -3.184 -2.266 104 HA LYS 14 HA LYS 14 -3.572 -3.697 -1.573 105 HB2 LYS 14 2HB LYS 14 -4.788 -2.803 -4.189 106 HB3 LYS 14 1HB LYS 14 -3.135 -3.368 -3.938 107 HG2 LYS 14 2HG LYS 14 -3.929 -5.573 -3.364 108 HG3 LYS 14 1HG LYS 14 -5.598 -5.029 -3.468 109 HD2 LYS 14 2HD LYS 14 -5.147 -4.507 -5.897 110 HD3 LYS 14 1HD LYS 14 -3.605 -5.338 -5.698 111 HE2 LYS 14 2HE LYS 14 -5.278 -6.873 -6.586 112 HE3 LYS 14 1HE LYS 14 -4.780 -7.361 -4.967 113 HZ1 LYS 14 3HZ LYS 14 -7.182 -7.515 -5.195 114 HZ2 LYS 14 1HZ LYS 14 -7.272 -5.904 -5.668 115 HZ3 LYS 14 2HZ LYS 14 -6.831 -6.301 -4.093 116 H CYS 15 H CYS 15 -2.053 -1.910 -2.152 117 HA CYS 15 HA CYS 15 -3.079 0.442 -0.869 118 HB2 CYS 15 2HB CYS 15 -0.257 -0.076 -1.803 119 HB3 CYS 15 1HB CYS 15 -0.801 1.083 -0.591 120 H CYS 16 H CYS 16 -3.635 2.258 -1.869 121 HA CYS 16 HA CYS 16 -3.992 2.530 -4.624 122 HB2 CYS 16 2HB CYS 16 -3.768 4.690 -2.532 123 HB3 CYS 16 1HB CYS 16 -4.452 4.884 -4.137 124 H GLU 17 H GLU 17 -3.059 4.244 -6.042 125 HA GLU 17 HA GLU 17 -1.429 5.352 -7.096 126 HB2 GLU 17 2HB GLU 17 -0.500 5.478 -4.327 127 HB3 GLU 17 1HB GLU 17 0.435 6.281 -5.607 128 HG2 GLU 17 2HG GLU 17 -2.438 6.800 -4.773 129 HG3 GLU 17 1HG GLU 17 -1.061 7.827 -4.385 130 H GLY 18 H GLY 18 -1.121 2.418 -6.160 131 HA2 GLY 18 2HA GLY 18 0.270 0.698 -6.798 132 HA3 GLY 18 1HA GLY 18 1.267 1.884 -7.644 133 H MET 19 H MET 19 0.310 1.582 -4.259 134 HA MET 19 HA MET 19 3.118 1.909 -3.586 135 HB2 MET 19 2HB MET 19 0.659 2.107 -1.834 136 HB3 MET 19 1HB MET 19 2.306 2.300 -1.250 137 HG2 MET 19 2HG MET 19 2.565 4.220 -2.825 138 HG3 MET 19 1HG MET 19 0.873 4.030 -3.243 139 HE1 MET 19 3HE MET 19 0.860 7.313 -1.161 140 HE2 MET 19 1HE MET 19 0.371 6.546 -2.670 141 HE3 MET 19 2HE MET 19 2.080 6.763 -2.311 142 H VAL 20 H VAL 20 3.912 0.597 -1.721 143 HA VAL 20 HA VAL 20 3.227 -2.142 -2.398 144 HB VAL 20 HB VAL 20 5.541 -1.689 -2.743 145 HG11 VAL 20 1HG1 VAL 20 5.861 0.279 -1.441 146 HG12 VAL 20 2HG1 VAL 20 7.048 -0.926 -0.919 147 HG13 VAL 20 3HG1 VAL 20 5.609 -0.615 0.051 148 HG21 VAL 20 3HG2 VAL 20 5.277 -3.217 -0.154 149 HG22 VAL 20 1HG2 VAL 20 6.674 -3.261 -1.230 150 HG23 VAL 20 2HG2 VAL 20 5.118 -3.884 -1.777 151 H CYS 21 H CYS 21 2.194 -3.464 -1.117 152 HA CYS 21 HA CYS 21 1.340 -2.641 1.488 153 HB2 CYS 21 2HB CYS 21 -0.195 -3.888 0.015 154 HB3 CYS 21 1HB CYS 21 0.941 -5.224 -0.050 155 H ARG 22 H ARG 22 2.060 -3.333 3.372 156 HA ARG 22 HA ARG 22 3.878 -5.488 3.844 157 HB2 ARG 22 2HB ARG 22 5.222 -3.466 2.765 158 HB3 ARG 22 1HB ARG 22 4.921 -2.679 4.304 159 HG2 ARG 22 2HG ARG 22 7.108 -3.623 4.377 160 HG3 ARG 22 1HG ARG 22 6.091 -4.621 5.412 161 HD2 ARG 22 2HD ARG 22 7.463 -6.078 4.112 162 HD3 ARG 22 1HD ARG 22 5.816 -6.190 3.494 163 HE ARG 22 HE ARG 22 7.536 -4.300 2.140 164 HH11 ARG 22 1HH1 ARG 22 6.197 -7.567 2.143 165 HH12 ARG 22 2HH1 ARG 22 6.598 -7.901 0.531 166 HH21 ARG 22 1HH2 ARG 22 8.121 -4.749 -0.083 167 HH22 ARG 22 2HH2 ARG 22 7.734 -6.251 -0.780 168 H LEU 23 H LEU 23 4.778 -3.889 6.232 169 HA LEU 23 HA LEU 23 2.541 -4.362 7.924 170 HB2 LEU 23 2HB LEU 23 4.906 -2.547 8.442 171 HB3 LEU 23 1HB LEU 23 3.787 -3.135 9.648 172 HG LEU 23 HG LEU 23 5.730 -4.815 8.076 173 HD11 LEU 23 1HD1 LEU 23 6.809 -5.122 10.247 174 HD12 LEU 23 2HD1 LEU 23 5.666 -3.983 10.959 175 HD13 LEU 23 3HD1 LEU 23 6.809 -3.435 9.735 176 HD21 LEU 23 3HD2 LEU 23 5.028 -6.639 9.571 177 HD22 LEU 23 1HD2 LEU 23 3.699 -6.067 8.562 178 HD23 LEU 23 2HD2 LEU 23 3.791 -5.585 10.253 179 H TRP 24 H TRP 24 3.795 -1.575 6.279 180 HA TRP 24 HA TRP 24 1.171 -0.351 6.397 181 HB2 TRP 24 2HB TRP 24 3.794 0.961 7.088 182 HB3 TRP 24 1HB TRP 24 2.490 1.919 6.423 183 HD1 TRP 24 HD TRP 24 0.286 2.172 7.962 184 HE1 TRP 24 1HE TRP 24 0.007 2.064 10.523 185 HE3 TRP 24 3HE TRP 24 4.633 -0.117 9.072 186 HZ2 TRP 24 2HZ TRP 24 1.503 1.103 12.748 187 HZ3 TRP 24 3HZ TRP 24 5.184 -0.620 11.444 188 HH2 TRP 24 HH TRP 24 3.633 -0.010 13.237 189 H CYS 25 H CYS 25 0.603 0.498 4.474 190 HA CYS 25 HA CYS 25 2.083 -0.060 2.113 191 HB2 CYS 25 2HB CYS 25 -0.098 1.995 2.561 192 HB3 CYS 25 1HB CYS 25 0.474 1.423 1.002 193 H LYS 26 H LYS 26 3.645 1.146 1.192 194 HA LYS 26 HA LYS 26 3.937 3.930 1.988 195 HB2 LYS 26 2HB LYS 26 6.170 1.882 1.942 196 HB3 LYS 26 1HB LYS 26 6.405 3.617 2.065 197 HG2 LYS 26 2HG LYS 26 5.360 3.691 4.204 198 HG3 LYS 26 1HG LYS 26 4.829 2.021 4.077 199 HD2 LYS 26 2HD LYS 26 6.753 2.087 5.525 200 HD3 LYS 26 1HD LYS 26 7.257 1.354 4.004 201 HE2 LYS 26 2HE LYS 26 8.984 2.890 4.549 202 HE3 LYS 26 1HE LYS 26 7.986 3.675 3.320 203 HZ1 LYS 26 3HZ LYS 26 6.878 4.941 5.089 204 HZ2 LYS 26 1HZ LYS 26 8.546 5.188 5.117 205 HZ3 LYS 26 2HZ LYS 26 7.842 4.180 6.226 206 H LYS 27 H LYS 27 5.180 5.132 0.403 207 HA LYS 27 HA LYS 27 4.417 4.232 -2.198 208 HB2 LYS 27 2HB LYS 27 5.131 6.447 -2.971 209 HB3 LYS 27 1HB LYS 27 4.036 6.553 -1.606 210 HG2 LYS 27 2HG LYS 27 5.945 6.983 -0.123 211 HG3 LYS 27 1HG LYS 27 7.027 6.916 -1.517 212 HD2 LYS 27 2HD LYS 27 5.733 8.769 -2.547 213 HD3 LYS 27 1HD LYS 27 4.769 8.868 -1.075 214 HE2 LYS 27 2HE LYS 27 6.478 10.570 -1.021 215 HE3 LYS 27 1HE LYS 27 6.833 9.352 0.198 216 HZ1 LYS 27 3HZ LYS 27 8.506 8.409 -1.210 217 HZ2 LYS 27 1HZ LYS 27 8.799 10.057 -1.095 218 HZ3 LYS 27 2HZ LYS 27 8.119 9.413 -2.493 219 H LYS 28 H LYS 28 5.709 3.936 -3.924 220 HA LYS 28 HA LYS 28 8.138 2.581 -3.376 221 HB2 LYS 28 2HB LYS 28 6.816 3.345 -5.968 222 HB3 LYS 28 1HB LYS 28 8.281 2.386 -5.867 223 HG2 LYS 28 2HG LYS 28 7.106 0.649 -4.669 224 HG3 LYS 28 1HG LYS 28 5.633 1.620 -4.660 225 HD2 LYS 28 2HD LYS 28 5.473 1.501 -7.050 226 HD3 LYS 28 1HD LYS 28 7.042 0.707 -7.168 227 HE2 LYS 28 2HE LYS 28 4.631 -0.430 -5.758 228 HE3 LYS 28 1HE LYS 28 5.114 -0.840 -7.401 229 HZ1 LYS 28 3HZ LYS 28 6.735 -1.342 -4.943 230 HZ2 LYS 28 1HZ LYS 28 7.209 -1.695 -6.517 231 HZ3 LYS 28 2HZ LYS 28 5.908 -2.498 -5.854 232 H LEU 29 H LEU 29 9.733 3.732 -2.730 233 HA LEU 29 HA LEU 29 10.444 6.266 -3.926 234 HB2 LEU 29 2HB LEU 29 10.693 5.801 -1.484 235 HB3 LEU 29 1HB LEU 29 11.867 4.566 -1.871 236 HG LEU 29 HG LEU 29 13.351 6.304 -2.820 237 HD11 LEU 29 1HD1 LEU 29 11.711 7.959 -3.452 238 HD12 LEU 29 2HD1 LEU 29 12.857 8.668 -2.311 239 HD13 LEU 29 3HD1 LEU 29 11.252 8.187 -1.767 240 HD21 LEU 29 3HD2 LEU 29 14.001 7.279 -0.667 241 HD22 LEU 29 1HD2 LEU 29 13.635 5.559 -0.519 242 HD23 LEU 29 2HD2 LEU 29 12.465 6.760 0.027 243 H TRP 30 H TRP 30 11.428 2.948 -3.773 244 HA TRP 30 HA TRP 30 13.143 3.290 -6.113 245 HB2 TRP 30 2HB TRP 30 14.635 3.228 -4.204 246 HB3 TRP 30 1HB TRP 30 13.839 1.806 -3.565 247 HD1 TRP 30 HD TRP 30 15.834 2.842 -6.580 248 HE1 TRP 30 1HE TRP 30 17.311 0.821 -7.358 249 HE3 TRP 30 3HE TRP 30 14.157 -0.600 -3.282 250 HZ2 TRP 30 2HZ TRP 30 17.655 -1.888 -6.592 251 HZ3 TRP 30 3HZ TRP 30 15.087 -2.875 -3.335 252 HH2 TRP 30 HH TRP 30 16.799 -3.500 -4.957 Start of MODEL 12 1 H1 TYR 1 H TYR 1 -9.780 3.677 2.411 2 HA TYR 1 HA TYR 1 -11.155 2.345 0.918 3 HB2 TYR 1 2HB TYR 1 -12.597 4.283 0.278 4 HB3 TYR 1 1HB TYR 1 -11.243 4.965 -0.608 5 HD1 TYR 1 2HD TYR 1 -13.625 2.140 -0.507 6 HD2 TYR 1 1HD TYR 1 -10.761 4.265 -2.823 7 HE1 TYR 1 2HE TYR 1 -14.325 0.900 -2.495 8 HE2 TYR 1 1HE TYR 1 -11.450 3.031 -4.821 9 HH TYR 1 HH TYR 1 -14.264 1.134 -4.953 10 H CYS 2 H CYS 2 -8.926 4.872 0.341 11 HA CYS 2 HA CYS 2 -7.118 2.979 -0.884 12 HB2 CYS 2 2HB CYS 2 -7.869 5.667 -1.885 13 HB3 CYS 2 1HB CYS 2 -6.230 5.093 -2.174 14 H GLN 3 H GLN 3 -5.034 3.257 -0.547 15 HA GLN 3 HA GLN 3 -4.495 4.115 2.156 16 HB2 GLN 3 2HB GLN 3 -2.994 2.480 0.107 17 HB3 GLN 3 1HB GLN 3 -2.325 2.873 1.671 18 HG2 GLN 3 2HG GLN 3 -3.343 0.539 1.347 19 HG3 GLN 3 1HG GLN 3 -3.805 1.397 2.797 20 HE21 GLN 3 1HE2 GLN 3 -5.917 1.873 3.110 21 HE22 GLN 3 2HE2 GLN 3 -7.203 1.400 2.077 22 H LYS 4 H LYS 4 -3.885 6.209 2.351 23 HA LYS 4 HA LYS 4 -2.141 7.414 0.283 24 HB2 LYS 4 2HB LYS 4 -3.588 8.676 2.603 25 HB3 LYS 4 1HB LYS 4 -2.646 9.539 1.391 26 HG2 LYS 4 2HG LYS 4 -4.286 8.805 -0.298 27 HG3 LYS 4 1HG LYS 4 -5.231 8.063 1.003 28 HD2 LYS 4 2HD LYS 4 -5.254 10.256 2.144 29 HD3 LYS 4 1HD LYS 4 -4.468 10.934 0.720 30 HE2 LYS 4 2HE LYS 4 -6.369 10.269 -0.665 31 HE3 LYS 4 1HE LYS 4 -7.125 9.539 0.757 32 HZ1 LYS 4 3HZ LYS 4 -7.200 11.754 1.765 33 HZ2 LYS 4 1HZ LYS 4 -8.091 11.693 0.336 34 HZ3 LYS 4 2HZ LYS 4 -6.576 12.433 0.356 35 H TRP 5 H TRP 5 -0.168 7.224 0.680 36 HA TRP 5 HA TRP 5 1.787 6.620 1.684 37 HB2 TRP 5 2HB TRP 5 1.625 9.040 2.343 38 HB3 TRP 5 1HB TRP 5 0.818 8.563 3.826 39 HD1 TRP 5 HD TRP 5 3.960 6.779 2.454 40 HE1 TRP 5 1HE TRP 5 5.854 7.021 4.201 41 HE3 TRP 5 3HE TRP 5 1.652 9.920 5.723 42 HZ2 TRP 5 2HZ TRP 5 6.298 8.356 6.623 43 HZ3 TRP 5 3HZ TRP 5 2.868 10.634 7.735 44 HH2 TRP 5 HH TRP 5 5.154 9.862 8.172 45 H MET 6 H MET 6 1.998 6.543 4.758 46 HA MET 6 HA MET 6 1.780 3.797 4.898 47 HB2 MET 6 2HB MET 6 2.251 4.021 7.343 48 HB3 MET 6 1HB MET 6 3.383 4.861 6.300 49 HG2 MET 6 2HG MET 6 2.320 6.988 6.820 50 HG3 MET 6 1HG MET 6 1.104 6.164 7.789 51 HE1 MET 6 3HE MET 6 2.842 3.978 9.398 52 HE2 MET 6 1HE MET 6 1.575 5.000 10.085 53 HE3 MET 6 2HE MET 6 3.151 4.917 10.859 54 H TRP 7 H TRP 7 -0.038 2.815 4.659 55 HA TRP 7 HA TRP 7 -2.130 3.090 6.723 56 HB2 TRP 7 2HB TRP 7 -2.548 2.871 3.732 57 HB3 TRP 7 1HB TRP 7 -3.765 2.296 4.849 58 HD1 TRP 7 HD TRP 7 -1.848 5.648 4.834 59 HE1 TRP 7 1HE TRP 7 -3.573 7.575 4.735 60 HE3 TRP 7 3HE TRP 7 -6.125 2.917 4.547 61 HZ2 TRP 7 2HZ TRP 7 -6.337 7.884 4.553 62 HZ3 TRP 7 3HZ TRP 7 -8.276 4.102 4.407 63 HH2 TRP 7 HH TRP 7 -8.363 6.548 4.411 64 H THR 8 H THR 8 -3.427 0.977 6.776 65 HA THR 8 HA THR 8 -1.513 -1.157 6.524 66 HB THR 8 HB THR 8 -3.458 -2.400 7.714 67 HG1 THR 8 1HG THR 8 -5.138 -1.079 7.537 68 HG21 THR 8 3HG2 THR 8 -2.036 -0.081 9.046 69 HG22 THR 8 1HG2 THR 8 -1.382 -1.705 8.839 70 HG23 THR 8 2HG2 THR 8 -2.774 -1.442 9.890 71 H CYS 9 H CYS 9 -1.936 -3.119 5.358 72 HA CYS 9 HA CYS 9 -4.026 -2.881 3.324 73 HB2 CYS 9 2HB CYS 9 -2.467 -4.106 1.794 74 HB3 CYS 9 1HB CYS 9 -1.917 -2.494 2.235 75 H ASP 10 H ASP 10 -4.578 -5.071 2.370 76 HA ASP 10 HA ASP 10 -4.253 -7.321 4.187 77 HB2 ASP 10 2HB ASP 10 -6.941 -6.123 3.462 78 HB3 ASP 10 1HB ASP 10 -6.755 -7.752 4.084 79 H SER 11 H SER 11 -5.835 -9.134 3.049 80 HA SER 11 HA SER 11 -4.646 -9.687 0.595 81 HB2 SER 11 2HB SER 11 -6.477 -11.452 0.518 82 HB3 SER 11 1HB SER 11 -5.443 -11.471 1.949 83 HG SER 11 HG SER 11 -8.106 -11.109 1.769 84 H GLU 12 H GLU 12 -7.762 -8.304 1.443 85 HA GLU 12 HA GLU 12 -8.485 -7.988 -1.352 86 HB2 GLU 12 2HB GLU 12 -9.930 -7.285 1.174 87 HB3 GLU 12 1HB GLU 12 -10.598 -7.086 -0.427 88 HG2 GLU 12 2HG GLU 12 -9.801 -9.671 0.898 89 HG3 GLU 12 1HG GLU 12 -11.443 -9.105 0.601 90 H ARG 13 H ARG 13 -6.745 -6.254 0.899 91 HA ARG 13 HA ARG 13 -7.659 -3.747 -0.264 92 HB2 ARG 13 2HB ARG 13 -7.840 -3.997 2.216 93 HB3 ARG 13 1HB ARG 13 -6.083 -4.050 2.280 94 HG2 ARG 13 2HG ARG 13 -6.798 -1.821 2.774 95 HG3 ARG 13 1HG ARG 13 -6.034 -1.843 1.186 96 HD2 ARG 13 2HD ARG 13 -8.102 -0.504 1.217 97 HD3 ARG 13 1HD ARG 13 -8.176 -1.841 0.079 98 HE ARG 13 HE ARG 13 -9.246 -2.618 2.570 99 HH11 ARG 13 1HH1 ARG 13 -10.041 -0.797 -0.359 100 HH12 ARG 13 2HH1 ARG 13 -11.725 -0.840 -0.103 101 HH21 ARG 13 1HH2 ARG 13 -11.585 -2.577 2.973 102 HH22 ARG 13 2HH2 ARG 13 -12.615 -1.811 1.865 103 H LYS 14 H LYS 14 -6.481 -3.253 -1.846 104 HA LYS 14 HA LYS 14 -3.605 -3.792 -1.866 105 HB2 LYS 14 2HB LYS 14 -3.613 -3.394 -4.250 106 HB3 LYS 14 1HB LYS 14 -4.947 -4.469 -3.894 107 HG2 LYS 14 2HG LYS 14 -5.287 -1.498 -4.276 108 HG3 LYS 14 1HG LYS 14 -5.377 -2.649 -5.604 109 HD2 LYS 14 2HD LYS 14 -7.295 -3.725 -4.521 110 HD3 LYS 14 1HD LYS 14 -7.170 -2.594 -3.172 111 HE2 LYS 14 2HE LYS 14 -7.637 -0.735 -4.597 112 HE3 LYS 14 1HE LYS 14 -7.606 -1.760 -6.023 113 HZ1 LYS 14 3HZ LYS 14 -9.564 -1.976 -3.798 114 HZ2 LYS 14 1HZ LYS 14 -9.540 -2.915 -5.193 115 HZ3 LYS 14 2HZ LYS 14 -9.862 -1.272 -5.302 116 H CYS 15 H CYS 15 -2.119 -2.109 -2.116 117 HA CYS 15 HA CYS 15 -3.057 0.330 -0.950 118 HB2 CYS 15 2HB CYS 15 -0.261 -0.226 -1.902 119 HB3 CYS 15 1HB CYS 15 -0.845 0.876 -0.646 120 H CYS 16 H CYS 16 -3.884 1.812 -2.119 121 HA CYS 16 HA CYS 16 -3.721 2.029 -4.934 122 HB2 CYS 16 2HB CYS 16 -4.718 3.994 -2.886 123 HB3 CYS 16 1HB CYS 16 -4.969 4.180 -4.616 124 H GLU 17 H GLU 17 -3.065 3.972 -6.141 125 HA GLU 17 HA GLU 17 -1.609 5.422 -6.959 126 HB2 GLU 17 2HB GLU 17 -2.023 6.654 -4.772 127 HB3 GLU 17 1HB GLU 17 -0.568 5.889 -4.148 128 HG2 GLU 17 2HG GLU 17 0.709 6.983 -5.990 129 HG3 GLU 17 1HG GLU 17 -0.768 7.815 -6.452 130 H GLY 18 H GLY 18 -1.036 2.607 -6.301 131 HA2 GLY 18 2HA GLY 18 0.636 1.097 -6.767 132 HA3 GLY 18 1HA GLY 18 1.544 2.445 -7.444 133 H MET 19 H MET 19 0.449 1.434 -4.242 134 HA MET 19 HA MET 19 3.172 1.949 -3.291 135 HB2 MET 19 2HB MET 19 0.565 2.012 -1.750 136 HB3 MET 19 1HB MET 19 2.157 2.191 -1.019 137 HG2 MET 19 2HG MET 19 2.518 4.192 -2.427 138 HG3 MET 19 1HG MET 19 0.867 4.029 -3.015 139 HE1 MET 19 3HE MET 19 0.691 7.183 -0.748 140 HE2 MET 19 1HE MET 19 0.294 6.493 -2.318 141 HE3 MET 19 2HE MET 19 1.972 6.668 -1.830 142 H VAL 20 H VAL 20 3.910 0.477 -1.576 143 HA VAL 20 HA VAL 20 3.184 -2.204 -2.425 144 HB VAL 20 HB VAL 20 5.236 -2.973 -1.271 145 HG11 VAL 20 1HG1 VAL 20 5.291 -2.384 -3.624 146 HG12 VAL 20 2HG1 VAL 20 6.815 -1.996 -2.833 147 HG13 VAL 20 3HG1 VAL 20 5.665 -0.709 -3.209 148 HG21 VAL 20 3HG2 VAL 20 5.707 -0.031 -0.743 149 HG22 VAL 20 1HG2 VAL 20 6.876 -1.325 -0.466 150 HG23 VAL 20 2HG2 VAL 20 5.382 -1.266 0.473 151 H CYS 21 H CYS 21 2.525 -3.819 -1.123 152 HA CYS 21 HA CYS 21 1.262 -3.019 1.341 153 HB2 CYS 21 2HB CYS 21 0.055 -4.487 -0.233 154 HB3 CYS 21 1HB CYS 21 1.320 -5.695 -0.081 155 H ARG 22 H ARG 22 2.035 -3.347 3.278 156 HA ARG 22 HA ARG 22 4.064 -5.292 3.931 157 HB2 ARG 22 2HB ARG 22 5.002 -3.022 2.846 158 HB3 ARG 22 1HB ARG 22 4.699 -2.410 4.461 159 HG2 ARG 22 2HG ARG 22 7.018 -3.070 4.155 160 HG3 ARG 22 1HG ARG 22 6.237 -4.065 5.382 161 HD2 ARG 22 2HD ARG 22 7.682 -5.340 3.762 162 HD3 ARG 22 1HD ARG 22 6.024 -5.908 3.854 163 HE ARG 22 HE ARG 22 5.582 -4.969 1.764 164 HH11 ARG 22 1HH1 ARG 22 9.006 -4.611 2.644 165 HH12 ARG 22 2HH1 ARG 22 9.552 -4.453 1.053 166 HH21 ARG 22 1HH2 ARG 22 6.353 -4.782 -0.454 167 HH22 ARG 22 2HH2 ARG 22 8.008 -4.530 -0.743 168 H LEU 23 H LEU 23 4.694 -3.822 6.417 169 HA LEU 23 HA LEU 23 2.366 -4.228 7.966 170 HB2 LEU 23 2HB LEU 23 4.675 -2.347 8.584 171 HB3 LEU 23 1HB LEU 23 3.482 -2.902 9.724 172 HG LEU 23 HG LEU 23 5.530 -4.653 8.376 173 HD11 LEU 23 1HD1 LEU 23 5.352 -3.625 11.197 174 HD12 LEU 23 2HD1 LEU 23 6.523 -3.122 9.977 175 HD13 LEU 23 3HD1 LEU 23 6.541 -4.775 10.587 176 HD21 LEU 23 3HD2 LEU 23 3.481 -5.874 8.882 177 HD22 LEU 23 1HD2 LEU 23 3.511 -5.259 10.536 178 HD23 LEU 23 2HD2 LEU 23 4.777 -6.350 9.977 179 H TRP 24 H TRP 24 3.747 -1.460 6.385 180 HA TRP 24 HA TRP 24 1.108 -0.268 6.266 181 HB2 TRP 24 2HB TRP 24 3.659 1.115 7.049 182 HB3 TRP 24 1HB TRP 24 2.341 2.006 6.312 183 HD1 TRP 24 HD TRP 24 0.014 2.060 7.725 184 HE1 TRP 24 1HE TRP 24 -0.369 2.012 10.283 185 HE3 TRP 24 3HE TRP 24 4.534 0.277 9.103 186 HZ2 TRP 24 2HZ TRP 24 1.130 1.305 12.592 187 HZ3 TRP 24 3HZ TRP 24 5.024 -0.067 11.505 188 HH2 TRP 24 HH TRP 24 3.356 0.439 13.201 189 H CYS 25 H CYS 25 0.584 0.425 4.340 190 HA CYS 25 HA CYS 25 2.145 -0.128 2.045 191 HB2 CYS 25 2HB CYS 25 -0.186 1.777 2.354 192 HB3 CYS 25 1HB CYS 25 0.460 1.160 0.841 193 H LYS 26 H LYS 26 3.740 1.072 1.252 194 HA LYS 26 HA LYS 26 3.674 3.927 1.684 195 HB2 LYS 26 2HB LYS 26 6.090 2.189 2.204 196 HB3 LYS 26 1HB LYS 26 6.183 3.923 1.962 197 HG2 LYS 26 2HG LYS 26 4.666 4.218 3.913 198 HG3 LYS 26 1HG LYS 26 4.776 2.479 4.194 199 HD2 LYS 26 2HD LYS 26 7.147 2.634 4.533 200 HD3 LYS 26 1HD LYS 26 7.138 4.337 4.074 201 HE2 LYS 26 2HE LYS 26 5.639 4.778 6.007 202 HE3 LYS 26 1HE LYS 26 5.846 3.100 6.501 203 HZ1 LYS 26 3HZ LYS 26 7.332 4.624 7.668 204 HZ2 LYS 26 1HZ LYS 26 8.025 5.095 6.220 205 HZ3 LYS 26 2HZ LYS 26 8.227 3.517 6.779 206 H LYS 27 H LYS 27 5.254 5.008 0.242 207 HA LYS 27 HA LYS 27 4.667 3.983 -2.397 208 HB2 LYS 27 2HB LYS 27 5.208 6.288 -3.118 209 HB3 LYS 27 1HB LYS 27 3.921 6.198 -1.928 210 HG2 LYS 27 2HG LYS 27 5.511 6.866 -0.180 211 HG3 LYS 27 1HG LYS 27 6.778 6.991 -1.404 212 HD2 LYS 27 2HD LYS 27 5.502 8.691 -2.574 213 HD3 LYS 27 1HD LYS 27 4.197 8.547 -1.397 214 HE2 LYS 27 2HE LYS 27 5.765 9.269 0.373 215 HE3 LYS 27 1HE LYS 27 7.016 9.477 -0.853 216 HZ1 LYS 27 3HZ LYS 27 5.937 11.557 -0.327 217 HZ2 LYS 27 1HZ LYS 27 4.433 10.937 -0.754 218 HZ3 LYS 27 2HZ LYS 27 5.637 11.145 -1.923 219 H LYS 28 H LYS 28 6.402 5.120 -3.960 220 HA LYS 28 HA LYS 28 8.717 3.539 -3.886 221 HB2 LYS 28 2HB LYS 28 9.405 4.844 -5.852 222 HB3 LYS 28 1HB LYS 28 7.732 4.320 -5.976 223 HG2 LYS 28 2HG LYS 28 6.987 6.573 -5.316 224 HG3 LYS 28 1HG LYS 28 8.667 7.088 -5.205 225 HD2 LYS 28 2HD LYS 28 7.781 7.824 -7.316 226 HD3 LYS 28 1HD LYS 28 8.935 6.528 -7.618 227 HE2 LYS 28 2HE LYS 28 6.988 6.219 -9.019 228 HE3 LYS 28 1HE LYS 28 7.044 4.938 -7.813 229 HZ1 LYS 28 3HZ LYS 28 5.372 6.158 -6.528 230 HZ2 LYS 28 1HZ LYS 28 4.806 5.813 -8.066 231 HZ3 LYS 28 2HZ LYS 28 5.319 7.359 -7.714 232 H LEU 29 H LEU 29 10.847 4.112 -3.555 233 HA LEU 29 HA LEU 29 11.303 5.800 -1.377 234 HB2 LEU 29 2HB LEU 29 13.241 4.503 -3.288 235 HB3 LEU 29 1HB LEU 29 13.780 5.513 -1.969 236 HG LEU 29 HG LEU 29 12.667 3.906 -0.382 237 HD11 LEU 29 1HD1 LEU 29 12.140 1.660 -1.149 238 HD12 LEU 29 2HD1 LEU 29 12.408 2.161 -2.818 239 HD13 LEU 29 3HD1 LEU 29 11.080 2.861 -1.890 240 HD21 LEU 29 3HD2 LEU 29 14.431 2.219 -0.544 241 HD22 LEU 29 1HD2 LEU 29 15.057 3.853 -0.764 242 HD23 LEU 29 2HD2 LEU 29 14.830 2.799 -2.161 243 H TRP 30 H TRP 30 11.067 7.828 -1.403 244 HA TRP 30 HA TRP 30 11.816 9.422 -3.746 245 HB2 TRP 30 2HB TRP 30 9.481 9.582 -2.965 246 HB3 TRP 30 1HB TRP 30 10.031 10.112 -1.392 247 HD1 TRP 30 HD TRP 30 9.460 11.263 -4.885 248 HE1 TRP 30 1HE TRP 30 9.637 13.855 -4.988 249 HE3 TRP 30 3HE TRP 30 11.264 12.130 -0.206 250 HZ2 TRP 30 2HZ TRP 30 10.442 15.954 -3.296 251 HZ3 TRP 30 3HZ TRP 30 11.717 14.456 0.482 252 HH2 TRP 30 HH TRP 30 11.310 16.318 -1.033 Start of MODEL 13 1 H1 TYR 1 H TYR 1 -10.475 6.520 1.425 2 HA TYR 1 HA TYR 1 -11.477 4.343 1.498 3 HB2 TYR 1 2HB TYR 1 -11.127 4.379 -1.508 4 HB3 TYR 1 1HB TYR 1 -11.848 3.108 -0.542 5 HD1 TYR 1 2HD TYR 1 -14.115 3.401 0.388 6 HD2 TYR 1 1HD TYR 1 -12.349 6.302 -2.162 7 HE1 TYR 1 2HE TYR 1 -16.329 4.376 -0.029 8 HE2 TYR 1 1HE TYR 1 -14.534 7.276 -2.593 9 HH TYR 1 HH TYR 1 -17.296 6.509 -0.766 10 H CYS 2 H CYS 2 -8.981 5.650 -0.425 11 HA CYS 2 HA CYS 2 -7.467 3.201 -0.391 12 HB2 CYS 2 2HB CYS 2 -7.146 5.716 -1.959 13 HB3 CYS 2 1HB CYS 2 -5.876 4.504 -1.855 14 H GLN 3 H GLN 3 -5.299 3.157 -0.082 15 HA GLN 3 HA GLN 3 -4.548 4.166 2.492 16 HB2 GLN 3 2HB GLN 3 -3.424 2.228 0.495 17 HB3 GLN 3 1HB GLN 3 -2.534 2.636 1.931 18 HG2 GLN 3 2HG GLN 3 -3.734 0.479 2.079 19 HG3 GLN 3 1HG GLN 3 -4.252 1.610 3.315 20 HE21 GLN 3 1HE2 GLN 3 -6.316 2.329 3.317 21 HE22 GLN 3 2HE2 GLN 3 -7.536 1.702 2.296 22 H LYS 4 H LYS 4 -3.783 6.257 2.321 23 HA LYS 4 HA LYS 4 -1.961 6.840 0.112 24 HB2 LYS 4 2HB LYS 4 -3.452 8.646 1.973 25 HB3 LYS 4 1HB LYS 4 -2.331 9.193 0.730 26 HG2 LYS 4 2HG LYS 4 -3.714 8.241 -1.003 27 HG3 LYS 4 1HG LYS 4 -4.821 7.589 0.210 28 HD2 LYS 4 2HD LYS 4 -4.125 10.443 -0.051 29 HD3 LYS 4 1HD LYS 4 -5.514 9.733 -0.899 30 HE2 LYS 4 2HE LYS 4 -5.088 9.800 2.118 31 HE3 LYS 4 1HE LYS 4 -6.196 10.830 1.227 32 HZ1 LYS 4 3HZ LYS 4 -6.435 7.843 1.379 33 HZ2 LYS 4 1HZ LYS 4 -7.468 8.916 0.589 34 HZ3 LYS 4 2HZ LYS 4 -7.338 8.969 2.251 35 H TRP 5 H TRP 5 -0.058 6.653 0.510 36 HA TRP 5 HA TRP 5 1.930 6.206 1.521 37 HB2 TRP 5 2HB TRP 5 1.320 8.750 2.221 38 HB3 TRP 5 1HB TRP 5 1.418 8.024 3.824 39 HD1 TRP 5 HD TRP 5 3.894 5.993 3.158 40 HE1 TRP 5 1HE TRP 5 6.242 6.987 2.888 41 HE3 TRP 5 3HE TRP 5 2.617 10.852 2.191 42 HZ2 TRP 5 2HZ TRP 5 7.409 9.505 2.347 43 HZ3 TRP 5 3HZ TRP 5 4.418 12.486 1.810 44 HH2 TRP 5 HH TRP 5 6.762 11.816 1.891 45 H MET 6 H MET 6 2.156 6.452 4.598 46 HA MET 6 HA MET 6 1.792 3.669 4.933 47 HB2 MET 6 2HB MET 6 2.529 3.941 7.255 48 HB3 MET 6 1HB MET 6 3.605 4.710 6.104 49 HG2 MET 6 2HG MET 6 2.625 6.886 6.672 50 HG3 MET 6 1HG MET 6 1.573 6.095 7.841 51 HE1 MET 6 3HE MET 6 3.576 3.858 9.062 52 HE2 MET 6 1HE MET 6 2.449 4.835 10.008 53 HE3 MET 6 2HE MET 6 4.146 4.743 10.472 54 H TRP 7 H TRP 7 0.028 2.773 4.879 55 HA TRP 7 HA TRP 7 -1.994 3.307 6.965 56 HB2 TRP 7 2HB TRP 7 -2.499 3.022 4.001 57 HB3 TRP 7 1HB TRP 7 -3.763 2.593 5.125 58 HD1 TRP 7 HD TRP 7 -1.503 5.741 5.044 59 HE1 TRP 7 1HE TRP 7 -3.007 7.807 4.932 60 HE3 TRP 7 3HE TRP 7 -6.007 3.417 4.841 61 HZ2 TRP 7 2HZ TRP 7 -5.746 8.387 4.772 62 HZ3 TRP 7 3HZ TRP 7 -8.038 4.807 4.690 63 HH2 TRP 7 HH TRP 7 -7.886 7.245 4.662 64 H THR 8 H THR 8 -3.652 1.296 6.806 65 HA THR 8 HA THR 8 -1.931 -0.996 6.927 66 HB THR 8 HB THR 8 -4.074 -2.012 7.929 67 HG1 THR 8 1HG THR 8 -5.768 -0.771 7.871 68 HG21 THR 8 3HG2 THR 8 -3.699 -0.915 10.109 69 HG22 THR 8 1HG2 THR 8 -2.792 0.363 9.302 70 HG23 THR 8 2HG2 THR 8 -2.169 -1.286 9.314 71 H CYS 9 H CYS 9 -2.327 -2.870 5.667 72 HA CYS 9 HA CYS 9 -4.273 -2.512 3.508 73 HB2 CYS 9 2HB CYS 9 -2.640 -3.693 2.013 74 HB3 CYS 9 1HB CYS 9 -2.160 -2.076 2.508 75 H ASP 10 H ASP 10 -4.820 -4.534 2.413 76 HA ASP 10 HA ASP 10 -4.731 -6.867 4.194 77 HB2 ASP 10 2HB ASP 10 -7.082 -5.785 2.601 78 HB3 ASP 10 1HB ASP 10 -7.032 -7.420 3.233 79 H SER 11 H SER 11 -5.412 -8.836 2.731 80 HA SER 11 HA SER 11 -3.735 -8.789 0.417 81 HB2 SER 11 2HB SER 11 -5.727 -10.880 1.319 82 HB3 SER 11 1HB SER 11 -4.388 -11.113 0.193 83 HG SER 11 HG SER 11 -3.227 -10.147 2.278 84 H GLU 12 H GLU 12 -7.026 -8.274 1.166 85 HA GLU 12 HA GLU 12 -7.972 -8.560 -1.570 86 HB2 GLU 12 2HB GLU 12 -9.453 -7.790 0.942 87 HB3 GLU 12 1HB GLU 12 -10.183 -8.167 -0.613 88 HG2 GLU 12 2HG GLU 12 -8.568 -10.082 1.055 89 HG3 GLU 12 1HG GLU 12 -10.328 -10.029 0.982 90 H ARG 13 H ARG 13 -7.140 -6.108 0.731 91 HA ARG 13 HA ARG 13 -8.064 -4.015 -1.106 92 HB2 ARG 13 2HB ARG 13 -8.899 -4.104 1.326 93 HB3 ARG 13 1HB ARG 13 -7.264 -3.643 1.769 94 HG2 ARG 13 2HG ARG 13 -8.493 -1.645 1.727 95 HG3 ARG 13 1HG ARG 13 -7.538 -1.655 0.255 96 HD2 ARG 13 2HD ARG 13 -9.879 -0.935 -0.155 97 HD3 ARG 13 1HD ARG 13 -9.451 -2.386 -1.060 98 HE ARG 13 HE ARG 13 -10.555 -3.221 1.344 99 HH11 ARG 13 1HH1 ARG 13 -11.735 -1.447 -1.490 100 HH12 ARG 13 2HH1 ARG 13 -13.328 -2.011 -1.330 101 HH21 ARG 13 1HH2 ARG 13 -12.707 -3.954 1.548 102 HH22 ARG 13 2HH2 ARG 13 -13.916 -3.438 0.473 103 H LYS 14 H LYS 14 -6.390 -3.347 -2.296 104 HA LYS 14 HA LYS 14 -3.713 -3.660 -1.168 105 HB2 LYS 14 2HB LYS 14 -2.837 -3.427 -3.423 106 HB3 LYS 14 1HB LYS 14 -3.984 -4.748 -3.315 107 HG2 LYS 14 2HG LYS 14 -5.694 -3.387 -4.385 108 HG3 LYS 14 1HG LYS 14 -4.581 -2.017 -4.456 109 HD2 LYS 14 2HD LYS 14 -4.116 -4.690 -5.785 110 HD3 LYS 14 1HD LYS 14 -4.767 -3.267 -6.595 111 HE2 LYS 14 2HE LYS 14 -2.722 -2.053 -6.218 112 HE3 LYS 14 1HE LYS 14 -2.068 -3.352 -5.231 113 HZ1 LYS 14 3HZ LYS 14 -2.705 -3.550 -8.124 114 HZ2 LYS 14 1HZ LYS 14 -2.086 -4.781 -7.160 115 HZ3 LYS 14 2HZ LYS 14 -1.165 -3.412 -7.453 116 H CYS 15 H CYS 15 -2.123 -2.029 -1.636 117 HA CYS 15 HA CYS 15 -3.088 0.502 -0.789 118 HB2 CYS 15 2HB CYS 15 -0.301 -0.179 -1.694 119 HB3 CYS 15 1HB CYS 15 -0.831 1.052 -0.542 120 H CYS 16 H CYS 16 -3.806 1.978 -2.094 121 HA CYS 16 HA CYS 16 -3.712 1.729 -4.937 122 HB2 CYS 16 2HB CYS 16 -4.702 4.031 -3.273 123 HB3 CYS 16 1HB CYS 16 -5.034 3.780 -4.976 124 H GLU 17 H GLU 17 -3.179 3.676 -6.346 125 HA GLU 17 HA GLU 17 -1.737 5.089 -7.283 126 HB2 GLU 17 2HB GLU 17 -2.088 6.374 -5.079 127 HB3 GLU 17 1HB GLU 17 -0.568 5.671 -4.552 128 HG2 GLU 17 2HG GLU 17 0.492 6.724 -6.579 129 HG3 GLU 17 1HG GLU 17 -1.023 7.586 -6.824 130 H GLY 18 H GLY 18 -1.154 2.298 -6.466 131 HA2 GLY 18 2HA GLY 18 0.489 0.776 -6.947 132 HA3 GLY 18 1HA GLY 18 1.408 2.108 -7.640 133 H MET 19 H MET 19 0.245 1.645 -4.359 134 HA MET 19 HA MET 19 2.983 2.031 -3.444 135 HB2 MET 19 2HB MET 19 0.336 2.191 -1.988 136 HB3 MET 19 1HB MET 19 1.887 2.330 -1.168 137 HG2 MET 19 2HG MET 19 2.410 4.303 -2.533 138 HG3 MET 19 1HG MET 19 0.859 4.147 -3.346 139 HE1 MET 19 3HE MET 19 1.808 6.864 -2.074 140 HE2 MET 19 1HE MET 19 0.355 7.380 -1.219 141 HE3 MET 19 2HE MET 19 0.225 6.660 -2.821 142 H VAL 20 H VAL 20 3.633 0.671 -1.549 143 HA VAL 20 HA VAL 20 2.986 -2.065 -2.338 144 HB VAL 20 HB VAL 20 5.120 -2.731 -1.303 145 HG11 VAL 20 1HG1 VAL 20 5.104 -2.199 -3.658 146 HG12 VAL 20 2HG1 VAL 20 6.621 -1.656 -2.940 147 HG13 VAL 20 3HG1 VAL 20 5.350 -0.491 -3.301 148 HG21 VAL 20 3HG2 VAL 20 5.525 0.225 -0.827 149 HG22 VAL 20 1HG2 VAL 20 6.742 -1.032 -0.604 150 HG23 VAL 20 2HG2 VAL 20 5.304 -1.008 0.417 151 H CYS 21 H CYS 21 2.415 -3.618 -0.915 152 HA CYS 21 HA CYS 21 1.340 -2.689 1.625 153 HB2 CYS 21 2HB CYS 21 -0.157 -3.937 0.102 154 HB3 CYS 21 1HB CYS 21 1.030 -5.246 0.116 155 H ARG 22 H ARG 22 2.675 -2.829 3.222 156 HA ARG 22 HA ARG 22 4.232 -5.287 3.707 157 HB2 ARG 22 2HB ARG 22 5.464 -3.211 2.791 158 HB3 ARG 22 1HB ARG 22 5.127 -2.468 4.342 159 HG2 ARG 22 2HG ARG 22 7.399 -3.365 4.336 160 HG3 ARG 22 1HG ARG 22 6.425 -4.285 5.474 161 HD2 ARG 22 2HD ARG 22 6.157 -6.066 3.829 162 HD3 ARG 22 1HD ARG 22 7.067 -5.123 2.647 163 HE ARG 22 HE ARG 22 8.552 -5.502 5.025 164 HH11 ARG 22 1HH1 ARG 22 7.542 -7.279 2.119 165 HH12 ARG 22 2HH1 ARG 22 8.917 -8.284 2.097 166 HH21 ARG 22 1HH2 ARG 22 10.376 -6.841 5.000 167 HH22 ARG 22 2HH2 ARG 22 10.622 -8.018 3.787 168 H LEU 23 H LEU 23 5.015 -3.751 6.198 169 HA LEU 23 HA LEU 23 2.853 -4.489 7.879 170 HB2 LEU 23 2HB LEU 23 5.003 -2.423 8.417 171 HB3 LEU 23 1HB LEU 23 3.988 -3.175 9.627 172 HG LEU 23 HG LEU 23 6.107 -4.551 7.977 173 HD11 LEU 23 1HD1 LEU 23 7.011 -3.084 9.689 174 HD12 LEU 23 2HD1 LEU 23 7.276 -4.777 10.100 175 HD13 LEU 23 3HD1 LEU 23 6.000 -3.865 10.904 176 HD21 LEU 23 3HD2 LEU 23 4.319 -5.642 10.152 177 HD22 LEU 23 1HD2 LEU 23 5.671 -6.496 9.407 178 HD23 LEU 23 2HD2 LEU 23 4.261 -6.069 8.441 179 H TRP 24 H TRP 24 3.814 -1.592 6.262 180 HA TRP 24 HA TRP 24 1.117 -0.532 6.518 181 HB2 TRP 24 2HB TRP 24 3.729 0.894 6.948 182 HB3 TRP 24 1HB TRP 24 2.352 1.780 6.340 183 HD1 TRP 24 HD TRP 24 0.327 2.166 8.041 184 HE1 TRP 24 1HE TRP 24 0.254 2.150 10.630 185 HE3 TRP 24 3HE TRP 24 4.660 -0.214 8.886 186 HZ2 TRP 24 2HZ TRP 24 1.883 1.227 12.751 187 HZ3 TRP 24 3HZ TRP 24 5.395 -0.656 11.237 188 HH2 TRP 24 HH TRP 24 4.012 0.066 13.116 189 H CYS 25 H CYS 25 0.449 0.472 4.639 190 HA CYS 25 HA CYS 25 1.747 -0.126 2.166 191 HB2 CYS 25 2HB CYS 25 -0.312 1.978 2.849 192 HB3 CYS 25 1HB CYS 25 0.202 1.567 1.219 193 H LYS 26 H LYS 26 3.416 0.866 1.349 194 HA LYS 26 HA LYS 26 3.877 3.640 2.099 195 HB2 LYS 26 2HB LYS 26 5.946 1.447 2.171 196 HB3 LYS 26 1HB LYS 26 6.349 3.154 2.169 197 HG2 LYS 26 2HG LYS 26 5.102 3.424 4.271 198 HG3 LYS 26 1HG LYS 26 4.772 1.691 4.272 199 HD2 LYS 26 2HD LYS 26 7.144 1.218 4.373 200 HD3 LYS 26 1HD LYS 26 7.509 2.942 4.288 201 HE2 LYS 26 2HE LYS 26 6.298 3.288 6.386 202 HE3 LYS 26 1HE LYS 26 5.969 1.563 6.474 203 HZ1 LYS 26 3HZ LYS 26 7.858 2.194 7.831 204 HZ2 LYS 26 1HZ LYS 26 8.688 2.770 6.486 205 HZ3 LYS 26 2HZ LYS 26 8.327 1.134 6.621 206 H LYS 27 H LYS 27 5.744 4.453 0.626 207 HA LYS 27 HA LYS 27 4.780 3.781 -2.012 208 HB2 LYS 27 2HB LYS 27 6.587 6.024 -1.106 209 HB3 LYS 27 1HB LYS 27 5.952 5.817 -2.734 210 HG2 LYS 27 2HG LYS 27 3.655 5.984 -1.775 211 HG3 LYS 27 1HG LYS 27 4.389 6.406 -0.231 212 HD2 LYS 27 2HD LYS 27 4.708 7.935 -2.814 213 HD3 LYS 27 1HD LYS 27 3.647 8.379 -1.484 214 HE2 LYS 27 2HE LYS 27 5.592 8.647 -0.022 215 HE3 LYS 27 1HE LYS 27 6.658 8.175 -1.343 216 HZ1 LYS 27 3HZ LYS 27 6.596 10.556 -1.150 217 HZ2 LYS 27 1HZ LYS 27 4.908 10.574 -1.289 218 HZ3 LYS 27 2HZ LYS 27 5.860 10.101 -2.590 219 H LYS 28 H LYS 28 6.159 3.216 -3.653 220 HA LYS 28 HA LYS 28 8.292 1.530 -2.882 221 HB2 LYS 28 2HB LYS 28 7.063 0.922 -4.798 222 HB3 LYS 28 1HB LYS 28 7.286 2.502 -5.552 223 HG2 LYS 28 2HG LYS 28 8.618 0.791 -6.655 224 HG3 LYS 28 1HG LYS 28 9.649 1.990 -5.883 225 HD2 LYS 28 2HD LYS 28 9.878 0.450 -3.963 226 HD3 LYS 28 1HD LYS 28 8.999 -0.774 -4.880 227 HE2 LYS 28 2HE LYS 28 10.696 -0.723 -6.620 228 HE3 LYS 28 1HE LYS 28 11.548 0.568 -5.778 229 HZ1 LYS 28 3HZ LYS 28 12.604 -1.520 -5.327 230 HZ2 LYS 28 1HZ LYS 28 11.163 -2.205 -4.783 231 HZ3 LYS 28 2HZ LYS 28 11.889 -0.959 -3.923 232 H LEU 29 H LEU 29 10.284 2.014 -2.545 233 HA LEU 29 HA LEU 29 11.140 4.750 -2.958 234 HB2 LEU 29 2HB LEU 29 12.590 2.515 -1.513 235 HB3 LEU 29 1HB LEU 29 13.150 4.162 -1.631 236 HG LEU 29 HG LEU 29 12.343 3.995 0.519 237 HD11 LEU 29 1HD1 LEU 29 11.530 5.998 -0.475 238 HD12 LEU 29 2HD1 LEU 29 10.366 5.387 0.700 239 HD13 LEU 29 3HD1 LEU 29 10.069 5.176 -1.024 240 HD21 LEU 29 3HD2 LEU 29 9.897 2.561 -0.500 241 HD22 LEU 29 1HD2 LEU 29 10.189 3.016 1.178 242 HD23 LEU 29 2HD2 LEU 29 11.243 1.845 0.387 243 H TRP 30 H TRP 30 12.557 5.350 -4.414 244 HA TRP 30 HA TRP 30 13.745 3.255 -6.106 245 HB2 TRP 30 2HB TRP 30 13.142 6.136 -6.832 246 HB3 TRP 30 1HB TRP 30 13.794 4.912 -7.911 247 HD1 TRP 30 HD TRP 30 10.627 6.403 -6.819 248 HE1 TRP 30 1HE TRP 30 8.622 5.093 -7.755 249 HE3 TRP 30 3HE TRP 30 13.088 2.242 -8.418 250 HZ2 TRP 30 2HZ TRP 30 8.152 2.603 -9.019 251 HZ3 TRP 30 3HZ TRP 30 11.792 0.440 -9.474 252 HH2 TRP 30 HH TRP 30 9.375 0.623 -9.765 Start of MODEL 14 1 H1 TYR 1 H TYR 1 -10.781 8.127 0.054 2 HA TYR 1 HA TYR 1 -10.639 6.952 2.497 3 HB2 TYR 1 2HB TYR 1 -12.027 5.572 0.188 4 HB3 TYR 1 1HB TYR 1 -12.475 5.534 1.887 5 HD1 TYR 1 2HD TYR 1 -13.186 7.833 2.930 6 HD2 TYR 1 1HD TYR 1 -13.056 7.042 -1.246 7 HE1 TYR 1 2HE TYR 1 -14.697 9.728 2.522 8 HE2 TYR 1 1HE TYR 1 -14.546 8.922 -1.663 9 HH TYR 1 HH TYR 1 -16.254 10.205 -0.412 10 H CYS 2 H CYS 2 -8.691 6.342 0.055 11 HA CYS 2 HA CYS 2 -8.255 3.502 0.576 12 HB2 CYS 2 2HB CYS 2 -8.474 4.372 -1.824 13 HB3 CYS 2 1HB CYS 2 -6.933 5.176 -1.576 14 H GLN 3 H GLN 3 -5.664 3.181 0.104 15 HA GLN 3 HA GLN 3 -4.571 4.166 2.559 16 HB2 GLN 3 2HB GLN 3 -3.578 2.201 0.494 17 HB3 GLN 3 1HB GLN 3 -2.617 2.673 1.872 18 HG2 GLN 3 2HG GLN 3 -3.722 0.489 2.146 19 HG3 GLN 3 1HG GLN 3 -4.199 1.643 3.381 20 HE21 GLN 3 1HE2 GLN 3 -6.280 2.335 3.465 21 HE22 GLN 3 2HE2 GLN 3 -7.537 1.616 2.540 22 H LYS 4 H LYS 4 -3.946 6.255 2.240 23 HA LYS 4 HA LYS 4 -2.191 6.839 -0.033 24 HB2 LYS 4 2HB LYS 4 -3.659 8.638 1.881 25 HB3 LYS 4 1HB LYS 4 -2.550 9.223 0.632 26 HG2 LYS 4 2HG LYS 4 -4.008 8.107 -1.057 27 HG3 LYS 4 1HG LYS 4 -5.121 7.724 0.258 28 HD2 LYS 4 2HD LYS 4 -4.202 10.470 -0.371 29 HD3 LYS 4 1HD LYS 4 -5.651 9.783 -1.118 30 HE2 LYS 4 2HE LYS 4 -6.548 9.410 1.210 31 HE3 LYS 4 1HE LYS 4 -5.150 10.278 1.835 32 HZ1 LYS 4 3HZ LYS 4 -7.199 11.400 0.001 33 HZ2 LYS 4 1HZ LYS 4 -5.871 12.246 0.615 34 HZ3 LYS 4 2HZ LYS 4 -7.092 11.714 1.642 35 H TRP 5 H TRP 5 -0.275 6.604 0.281 36 HA TRP 5 HA TRP 5 1.701 6.063 1.228 37 HB2 TRP 5 2HB TRP 5 1.590 8.612 1.587 38 HB3 TRP 5 1HB TRP 5 1.177 8.253 3.260 39 HD1 TRP 5 HD TRP 5 3.757 5.973 1.623 40 HE1 TRP 5 1HE TRP 5 6.085 6.460 2.604 41 HE3 TRP 5 3HE TRP 5 2.653 10.183 4.284 42 HZ2 TRP 5 2HZ TRP 5 7.294 8.359 4.284 43 HZ3 TRP 5 3HZ TRP 5 4.468 11.277 5.560 44 HH2 TRP 5 HH TRP 5 6.730 10.375 5.552 45 H MET 6 H MET 6 2.137 6.481 4.257 46 HA MET 6 HA MET 6 1.818 3.801 4.875 47 HB2 MET 6 2HB MET 6 2.409 4.439 7.226 48 HB3 MET 6 1HB MET 6 3.530 4.990 5.991 49 HG2 MET 6 2HG MET 6 2.572 7.233 6.110 50 HG3 MET 6 1HG MET 6 1.414 6.682 7.316 51 HE1 MET 6 3HE MET 6 2.182 8.719 8.872 52 HE2 MET 6 1HE MET 6 3.357 9.216 7.655 53 HE3 MET 6 2HE MET 6 3.858 9.015 9.335 54 H TRP 7 H TRP 7 0.010 2.865 4.856 55 HA TRP 7 HA TRP 7 -1.988 3.328 6.964 56 HB2 TRP 7 2HB TRP 7 -2.609 3.077 3.998 57 HB3 TRP 7 1HB TRP 7 -3.783 2.654 5.223 58 HD1 TRP 7 HD TRP 7 -1.621 5.861 4.882 59 HE1 TRP 7 1HE TRP 7 -3.193 7.882 4.837 60 HE3 TRP 7 3HE TRP 7 -6.071 3.419 5.081 61 HZ2 TRP 7 2HZ TRP 7 -5.949 8.393 4.850 62 HZ3 TRP 7 3HZ TRP 7 -8.150 4.753 5.039 63 HH2 TRP 7 HH TRP 7 -8.060 7.210 4.917 64 H THR 8 H THR 8 -3.575 1.162 6.728 65 HA THR 8 HA THR 8 -1.645 -0.952 6.420 66 HB THR 8 HB THR 8 -3.355 -2.221 7.832 67 HG1 THR 8 1HG THR 8 -4.281 -0.350 9.289 68 HG21 THR 8 3HG2 THR 8 -1.827 0.087 9.048 69 HG22 THR 8 1HG2 THR 8 -1.153 -1.490 8.637 70 HG23 THR 8 2HG2 THR 8 -2.364 -1.360 9.906 71 H CYS 9 H CYS 9 -2.059 -2.770 5.264 72 HA CYS 9 HA CYS 9 -4.246 -2.578 3.326 73 HB2 CYS 9 2HB CYS 9 -2.665 -3.993 1.948 74 HB3 CYS 9 1HB CYS 9 -2.173 -2.325 2.241 75 H ASP 10 H ASP 10 -4.585 -4.873 2.302 76 HA ASP 10 HA ASP 10 -4.656 -6.977 4.337 77 HB2 ASP 10 2HB ASP 10 -6.899 -5.700 4.315 78 HB3 ASP 10 1HB ASP 10 -7.038 -6.172 2.629 79 H SER 11 H SER 11 -5.867 -8.902 2.796 80 HA SER 11 HA SER 11 -3.962 -9.419 0.743 81 HB2 SER 11 2HB SER 11 -6.547 -10.829 1.368 82 HB3 SER 11 1HB SER 11 -5.136 -11.498 0.552 83 HG SER 11 HG SER 11 -5.447 -11.989 2.861 84 H GLU 12 H GLU 12 -7.378 -8.554 0.986 85 HA GLU 12 HA GLU 12 -7.616 -8.366 -1.913 86 HB2 GLU 12 2HB GLU 12 -9.622 -8.062 0.310 87 HB3 GLU 12 1HB GLU 12 -10.007 -7.630 -1.340 88 HG2 GLU 12 2HG GLU 12 -10.880 -9.826 -0.861 89 HG3 GLU 12 1HG GLU 12 -9.571 -9.962 -2.022 90 H ARG 13 H ARG 13 -6.983 -6.388 0.748 91 HA ARG 13 HA ARG 13 -7.776 -4.006 -0.717 92 HB2 ARG 13 2HB ARG 13 -8.471 -4.148 1.651 93 HB3 ARG 13 1HB ARG 13 -6.781 -4.234 2.121 94 HG2 ARG 13 2HG ARG 13 -7.613 -1.985 2.464 95 HG3 ARG 13 1HG ARG 13 -6.396 -2.050 1.179 96 HD2 ARG 13 2HD ARG 13 -8.304 -0.587 0.623 97 HD3 ARG 13 1HD ARG 13 -8.054 -1.900 -0.520 98 HE ARG 13 HE ARG 13 -9.896 -2.804 1.323 99 HH11 ARG 13 1HH1 ARG 13 -9.759 -0.206 -1.083 100 HH12 ARG 13 2HH1 ARG 13 -11.450 -0.163 -1.303 101 HH21 ARG 13 1HH2 ARG 13 -12.161 -2.754 0.978 102 HH22 ARG 13 2HH2 ARG 13 -12.855 -1.655 -0.115 103 H LYS 14 H LYS 14 -6.396 -3.278 -2.005 104 HA LYS 14 HA LYS 14 -3.528 -3.664 -1.557 105 HB2 LYS 14 2HB LYS 14 -5.015 -3.019 -4.108 106 HB3 LYS 14 1HB LYS 14 -3.281 -3.267 -3.967 107 HG2 LYS 14 2HG LYS 14 -3.655 -5.575 -3.295 108 HG3 LYS 14 1HG LYS 14 -5.398 -5.336 -3.412 109 HD2 LYS 14 2HD LYS 14 -5.143 -4.806 -5.801 110 HD3 LYS 14 1HD LYS 14 -3.409 -5.096 -5.670 111 HE2 LYS 14 2HE LYS 14 -3.890 -7.417 -4.961 112 HE3 LYS 14 1HE LYS 14 -5.607 -7.104 -5.185 113 HZ1 LYS 14 3HZ LYS 14 -3.551 -6.954 -7.321 114 HZ2 LYS 14 1HZ LYS 14 -5.210 -6.707 -7.520 115 HZ3 LYS 14 2HZ LYS 14 -4.626 -8.226 -7.085 116 H CYS 15 H CYS 15 -2.146 -1.938 -1.806 117 HA CYS 15 HA CYS 15 -3.213 0.534 -0.879 118 HB2 CYS 15 2HB CYS 15 -0.380 0.020 -1.717 119 HB3 CYS 15 1HB CYS 15 -1.006 1.103 -0.469 120 H CYS 16 H CYS 16 -3.885 2.111 -2.136 121 HA CYS 16 HA CYS 16 -3.720 2.152 -4.952 122 HB2 CYS 16 2HB CYS 16 -4.501 4.331 -2.998 123 HB3 CYS 16 1HB CYS 16 -4.683 4.451 -4.742 124 H GLU 17 H GLU 17 -2.899 4.118 -6.203 125 HA GLU 17 HA GLU 17 -1.316 5.452 -6.969 126 HB2 GLU 17 2HB GLU 17 -1.624 6.644 -4.791 127 HB3 GLU 17 1HB GLU 17 -0.391 5.625 -4.079 128 HG2 GLU 17 2HG GLU 17 0.509 7.801 -4.568 129 HG3 GLU 17 1HG GLU 17 1.241 6.575 -5.611 130 H GLY 18 H GLY 18 -1.025 2.524 -6.454 131 HA2 GLY 18 2HA GLY 18 0.467 0.874 -6.989 132 HA3 GLY 18 1HA GLY 18 1.507 2.137 -7.639 133 H MET 19 H MET 19 0.344 1.680 -4.343 134 HA MET 19 HA MET 19 3.128 1.804 -3.505 135 HB2 MET 19 2HB MET 19 0.590 2.165 -1.901 136 HB3 MET 19 1HB MET 19 2.205 2.215 -1.208 137 HG2 MET 19 2HG MET 19 2.739 4.121 -2.702 138 HG3 MET 19 1HG MET 19 1.079 4.089 -3.281 139 HE1 MET 19 3HE MET 19 2.422 6.720 -2.194 140 HE2 MET 19 1HE MET 19 1.189 7.343 -1.097 141 HE3 MET 19 2HE MET 19 0.724 6.672 -2.653 142 H VAL 20 H VAL 20 3.748 0.443 -1.612 143 HA VAL 20 HA VAL 20 2.968 -2.264 -2.377 144 HB VAL 20 HB VAL 20 5.453 -1.345 -0.909 145 HG11 VAL 20 1HG1 VAL 20 4.865 -3.641 -0.361 146 HG12 VAL 20 2HG1 VAL 20 6.306 -3.606 -1.380 147 HG13 VAL 20 3HG1 VAL 20 4.744 -4.034 -2.075 148 HG21 VAL 20 3HG2 VAL 20 5.441 -0.529 -3.203 149 HG22 VAL 20 1HG2 VAL 20 5.092 -2.152 -3.796 150 HG23 VAL 20 2HG2 VAL 20 6.635 -1.814 -3.018 151 H CYS 21 H CYS 21 2.057 -3.608 -1.021 152 HA CYS 21 HA CYS 21 1.206 -2.747 1.572 153 HB2 CYS 21 2HB CYS 21 -0.308 -4.063 0.192 154 HB3 CYS 21 1HB CYS 21 0.881 -5.349 0.060 155 H ARG 22 H ARG 22 1.979 -3.443 3.497 156 HA ARG 22 HA ARG 22 3.764 -5.582 3.947 157 HB2 ARG 22 2HB ARG 22 5.056 -3.543 2.734 158 HB3 ARG 22 1HB ARG 22 5.037 -2.899 4.363 159 HG2 ARG 22 2HG ARG 22 7.132 -4.019 3.932 160 HG3 ARG 22 1HG ARG 22 6.228 -4.916 5.152 161 HD2 ARG 22 2HD ARG 22 6.039 -5.632 2.249 162 HD3 ARG 22 1HD ARG 22 7.384 -6.229 3.219 163 HE ARG 22 HE ARG 22 5.509 -7.154 4.691 164 HH11 ARG 22 1HH1 ARG 22 5.096 -6.811 1.190 165 HH12 ARG 22 2HH1 ARG 22 4.183 -8.242 1.025 166 HH21 ARG 22 1HH2 ARG 22 4.290 -9.129 4.439 167 HH22 ARG 22 2HH2 ARG 22 3.727 -9.596 2.902 168 H LEU 23 H LEU 23 4.931 -4.068 6.225 169 HA LEU 23 HA LEU 23 2.958 -4.251 8.165 170 HB2 LEU 23 2HB LEU 23 4.340 -2.854 9.645 171 HB3 LEU 23 1HB LEU 23 5.315 -4.036 8.824 172 HG LEU 23 HG LEU 23 5.194 -1.120 8.010 173 HD11 LEU 23 1HD1 LEU 23 7.329 -0.883 9.169 174 HD12 LEU 23 2HD1 LEU 23 7.212 -2.548 9.735 175 HD13 LEU 23 3HD1 LEU 23 6.049 -1.344 10.290 176 HD21 LEU 23 3HD2 LEU 23 7.319 -1.622 6.876 177 HD22 LEU 23 1HD2 LEU 23 5.999 -2.603 6.240 178 HD23 LEU 23 2HD2 LEU 23 7.169 -3.313 7.352 179 H TRP 24 H TRP 24 3.806 -1.559 6.152 180 HA TRP 24 HA TRP 24 1.161 -0.486 6.445 181 HB2 TRP 24 2HB TRP 24 3.691 0.991 7.093 182 HB3 TRP 24 1HB TRP 24 2.426 1.881 6.278 183 HD1 TRP 24 HD TRP 24 0.059 2.081 7.667 184 HE1 TRP 24 1HE TRP 24 -0.330 2.253 10.209 185 HE3 TRP 24 3HE TRP 24 4.505 0.282 9.246 186 HZ2 TRP 24 2HZ TRP 24 1.085 1.691 12.571 187 HZ3 TRP 24 3HZ TRP 24 4.944 0.127 11.676 188 HH2 TRP 24 HH TRP 24 3.251 0.825 13.297 189 H CYS 25 H CYS 25 0.504 0.434 4.560 190 HA CYS 25 HA CYS 25 1.841 -0.184 2.127 191 HB2 CYS 25 2HB CYS 25 -0.310 1.858 2.737 192 HB3 CYS 25 1HB CYS 25 0.222 1.404 1.125 193 H LYS 26 H LYS 26 3.554 0.840 1.412 194 HA LYS 26 HA LYS 26 3.740 3.680 1.896 195 HB2 LYS 26 2HB LYS 26 5.987 1.726 2.461 196 HB3 LYS 26 1HB LYS 26 6.225 3.463 2.292 197 HG2 LYS 26 2HG LYS 26 4.735 3.867 4.172 198 HG3 LYS 26 1HG LYS 26 4.456 2.144 4.348 199 HD2 LYS 26 2HD LYS 26 6.061 2.862 6.005 200 HD3 LYS 26 1HD LYS 26 6.901 1.881 4.807 201 HE2 LYS 26 2HE LYS 26 7.763 3.857 3.726 202 HE3 LYS 26 1HE LYS 26 6.820 4.897 4.789 203 HZ1 LYS 26 3HZ LYS 26 9.131 4.751 5.454 204 HZ2 LYS 26 1HZ LYS 26 9.013 3.087 5.646 205 HZ3 LYS 26 2HZ LYS 26 8.132 4.120 6.653 206 H LYS 27 H LYS 27 5.486 4.612 0.466 207 HA LYS 27 HA LYS 27 4.803 3.502 -2.111 208 HB2 LYS 27 2HB LYS 27 5.390 5.726 -3.008 209 HB3 LYS 27 1HB LYS 27 4.099 5.755 -1.819 210 HG2 LYS 27 2HG LYS 27 5.709 6.519 -0.122 211 HG3 LYS 27 1HG LYS 27 6.965 6.548 -1.362 212 HD2 LYS 27 2HD LYS 27 5.699 8.197 -2.627 213 HD3 LYS 27 1HD LYS 27 4.402 8.131 -1.432 214 HE2 LYS 27 2HE LYS 27 5.993 8.927 0.284 215 HE3 LYS 27 1HE LYS 27 7.230 9.055 -0.966 216 HZ1 LYS 27 3HZ LYS 27 4.670 10.530 -0.946 217 HZ2 LYS 27 1HZ LYS 27 5.892 10.698 -2.091 218 HZ3 LYS 27 2HZ LYS 27 6.164 11.170 -0.498 219 H LYS 28 H LYS 28 6.220 3.079 -3.619 220 HA LYS 28 HA LYS 28 8.987 2.792 -2.782 221 HB2 LYS 28 2HB LYS 28 7.678 0.932 -3.823 222 HB3 LYS 28 1HB LYS 28 7.620 1.940 -5.276 223 HG2 LYS 28 2HG LYS 28 10.061 1.820 -5.453 224 HG3 LYS 28 1HG LYS 28 10.108 0.795 -4.014 225 HD2 LYS 28 2HD LYS 28 8.683 -0.850 -5.161 226 HD3 LYS 28 1HD LYS 28 8.714 0.153 -6.607 227 HE2 LYS 28 2HE LYS 28 11.137 -0.120 -6.748 228 HE3 LYS 28 1HE LYS 28 11.113 -1.116 -5.290 229 HZ1 LYS 28 3HZ LYS 28 9.806 -1.740 -7.877 230 HZ2 LYS 28 1HZ LYS 28 9.661 -2.677 -6.470 231 HZ3 LYS 28 2HZ LYS 28 11.162 -2.493 -7.234 232 H LEU 29 H LEU 29 9.363 4.835 -2.845 233 HA LEU 29 HA LEU 29 8.957 6.498 -5.203 234 HB2 LEU 29 2HB LEU 29 8.652 7.466 -2.957 235 HB3 LEU 29 1HB LEU 29 10.325 7.127 -2.579 236 HG LEU 29 HG LEU 29 10.997 8.720 -4.379 237 HD11 LEU 29 1HD1 LEU 29 9.336 10.300 -5.223 238 HD12 LEU 29 2HD1 LEU 29 8.058 9.376 -4.433 239 HD13 LEU 29 3HD1 LEU 29 8.993 8.650 -5.740 240 HD21 LEU 29 3HD2 LEU 29 10.464 10.733 -3.087 241 HD22 LEU 29 1HD2 LEU 29 10.957 9.400 -2.044 242 HD23 LEU 29 2HD2 LEU 29 9.252 9.827 -2.183 243 H TRP 30 H TRP 30 11.697 5.670 -3.165 244 HA TRP 30 HA TRP 30 13.912 5.472 -3.511 245 HB2 TRP 30 2HB TRP 30 13.067 3.386 -4.588 246 HB3 TRP 30 1HB TRP 30 13.070 4.227 -6.132 247 HD1 TRP 30 HD TRP 30 15.232 4.078 -7.475 248 HE1 TRP 30 1HE TRP 30 17.656 3.314 -6.987 249 HE3 TRP 30 3HE TRP 30 14.827 3.332 -2.453 250 HZ2 TRP 30 2HZ TRP 30 19.165 2.492 -4.741 251 HZ3 TRP 30 3HZ TRP 30 16.793 2.561 -1.204 252 HH2 TRP 30 HH TRP 30 18.912 2.149 -2.325 Start of MODEL 15 1 H1 TYR 1 H TYR 1 -10.204 3.824 2.450 2 HA TYR 1 HA TYR 1 -11.702 3.423 0.532 3 HB2 TYR 1 2HB TYR 1 -10.637 6.153 -0.224 4 HB3 TYR 1 1HB TYR 1 -11.656 5.125 -1.212 5 HD1 TYR 1 1HD TYR 1 -14.064 4.746 -0.462 6 HD2 TYR 1 2HD TYR 1 -11.528 7.673 1.295 7 HE1 TYR 1 1HE TYR 1 -16.034 5.941 0.386 8 HE2 TYR 1 2HE TYR 1 -13.466 8.860 2.156 9 HH TYR 1 HH TYR 1 -15.858 9.099 1.544 10 H CYS 2 H CYS 2 -8.837 5.422 0.511 11 HA CYS 2 HA CYS 2 -7.354 3.280 -0.731 12 HB2 CYS 2 2HB CYS 2 -7.589 6.093 -1.661 13 HB3 CYS 2 1HB CYS 2 -6.085 5.226 -1.925 14 H GLN 3 H GLN 3 -5.311 3.160 -0.285 15 HA GLN 3 HA GLN 3 -4.662 4.064 2.293 16 HB2 GLN 3 2HB GLN 3 -3.523 2.035 0.405 17 HB3 GLN 3 1HB GLN 3 -2.568 2.564 1.782 18 HG2 GLN 3 2HG GLN 3 -3.814 0.510 2.219 19 HG3 GLN 3 1HG GLN 3 -4.230 1.804 3.325 20 HE21 GLN 3 1HE2 GLN 3 -6.128 1.293 3.849 21 HE22 GLN 3 2HE2 GLN 3 -7.475 1.243 2.756 22 H LYS 4 H LYS 4 -3.764 6.136 2.290 23 HA LYS 4 HA LYS 4 -1.903 6.852 0.135 24 HB2 LYS 4 2HB LYS 4 -3.293 8.536 2.178 25 HB3 LYS 4 1HB LYS 4 -2.171 9.152 0.963 26 HG2 LYS 4 2HG LYS 4 -3.747 8.230 -0.762 27 HG3 LYS 4 1HG LYS 4 -4.883 7.937 0.559 28 HD2 LYS 4 2HD LYS 4 -3.612 10.540 -0.106 29 HD3 LYS 4 1HD LYS 4 -5.255 10.098 -0.587 30 HE2 LYS 4 2HE LYS 4 -5.857 9.895 1.808 31 HE3 LYS 4 1HE LYS 4 -4.220 10.374 2.249 32 HZ1 LYS 4 3HZ LYS 4 -5.810 12.196 2.377 33 HZ2 LYS 4 1HZ LYS 4 -6.124 12.063 0.730 34 HZ3 LYS 4 2HZ LYS 4 -4.588 12.527 1.263 35 H TRP 5 H TRP 5 0.060 6.513 0.552 36 HA TRP 5 HA TRP 5 2.018 6.012 1.609 37 HB2 TRP 5 2HB TRP 5 1.570 8.580 2.193 38 HB3 TRP 5 1HB TRP 5 1.349 7.954 3.819 39 HD1 TRP 5 HD TRP 5 3.813 5.720 3.503 40 HE1 TRP 5 1HE TRP 5 6.216 6.578 3.707 41 HE3 TRP 5 3HE TRP 5 2.983 10.678 2.552 42 HZ2 TRP 5 2HZ TRP 5 7.600 9.039 3.484 43 HZ3 TRP 5 3HZ TRP 5 4.904 12.216 2.572 44 HH2 TRP 5 HH TRP 5 7.164 11.408 3.028 45 H MET 6 H MET 6 2.134 6.302 4.686 46 HA MET 6 HA MET 6 1.659 3.540 5.113 47 HB2 MET 6 2HB MET 6 2.282 3.904 7.474 48 HB3 MET 6 1HB MET 6 3.450 4.510 6.316 49 HG2 MET 6 2HG MET 6 2.642 6.783 6.697 50 HG3 MET 6 1HG MET 6 1.461 6.163 7.849 51 HE1 MET 6 3HE MET 6 5.163 4.806 7.431 52 HE2 MET 6 1HE MET 6 6.030 5.891 8.512 53 HE3 MET 6 2HE MET 6 5.291 6.520 7.036 54 H TRP 7 H TRP 7 -0.064 2.680 4.991 55 HA TRP 7 HA TRP 7 -2.130 3.123 7.027 56 HB2 TRP 7 2HB TRP 7 -2.627 2.903 4.035 57 HB3 TRP 7 1HB TRP 7 -3.855 2.509 5.220 58 HD1 TRP 7 HD TRP 7 -1.631 5.670 5.008 59 HE1 TRP 7 1HE TRP 7 -3.183 7.744 4.871 60 HE3 TRP 7 3HE TRP 7 -6.124 3.306 4.873 61 HZ2 TRP 7 2HZ TRP 7 -5.914 8.283 4.706 62 HZ3 TRP 7 3HZ TRP 7 -8.165 4.663 4.708 63 HH2 TRP 7 HH TRP 7 -8.046 7.118 4.626 64 H THR 8 H THR 8 -3.448 1.022 7.229 65 HA THR 8 HA THR 8 -1.635 -1.128 6.804 66 HB THR 8 HB THR 8 -3.517 -2.439 7.917 67 HG1 THR 8 1HG THR 8 -5.288 -1.118 7.578 68 HG21 THR 8 3HG2 THR 8 -3.014 -1.475 10.133 69 HG22 THR 8 1HG2 THR 8 -2.336 -0.054 9.343 70 HG23 THR 8 2HG2 THR 8 -1.565 -1.627 9.140 71 H CYS 9 H CYS 9 -1.835 -2.808 5.368 72 HA CYS 9 HA CYS 9 -3.966 -2.498 3.398 73 HB2 CYS 9 2HB CYS 9 -2.431 -3.761 1.843 74 HB3 CYS 9 1HB CYS 9 -1.890 -2.151 2.285 75 H ASP 10 H ASP 10 -4.774 -4.477 2.459 76 HA ASP 10 HA ASP 10 -4.679 -6.693 4.390 77 HB2 ASP 10 2HB ASP 10 -7.064 -5.777 2.747 78 HB3 ASP 10 1HB ASP 10 -6.997 -7.207 3.758 79 H SER 11 H SER 11 -5.929 -8.607 3.053 80 HA SER 11 HA SER 11 -4.147 -9.345 1.021 81 HB2 SER 11 2HB SER 11 -5.921 -11.218 0.859 82 HB3 SER 11 1HB SER 11 -5.011 -11.051 2.366 83 HG SER 11 HG SER 11 -7.430 -11.217 2.425 84 H GLU 12 H GLU 12 -7.529 -8.244 1.061 85 HA GLU 12 HA GLU 12 -7.524 -8.195 -1.857 86 HB2 GLU 12 2HB GLU 12 -9.767 -7.544 0.049 87 HB3 GLU 12 1HB GLU 12 -9.896 -7.697 -1.695 88 HG2 GLU 12 2HG GLU 12 -9.245 -10.055 -1.506 89 HG3 GLU 12 1HG GLU 12 -9.217 -9.879 0.248 90 H ARG 13 H ARG 13 -7.123 -6.089 0.799 91 HA ARG 13 HA ARG 13 -7.845 -3.768 -0.753 92 HB2 ARG 13 2HB ARG 13 -8.365 -3.790 1.659 93 HB3 ARG 13 1HB ARG 13 -6.648 -3.886 2.012 94 HG2 ARG 13 2HG ARG 13 -7.539 -1.598 2.296 95 HG3 ARG 13 1HG ARG 13 -6.273 -1.722 1.067 96 HD2 ARG 13 2HD ARG 13 -8.289 -0.285 0.481 97 HD3 ARG 13 1HD ARG 13 -7.787 -1.487 -0.704 98 HE ARG 13 HE ARG 13 -9.613 -2.887 0.480 99 HH11 ARG 13 1HH1 ARG 13 -9.887 0.621 -0.144 100 HH12 ARG 13 2HH1 ARG 13 -11.553 0.529 -0.396 101 HH21 ARG 13 1HH2 ARG 13 -11.844 -2.957 0.117 102 HH22 ARG 13 2HH2 ARG 13 -12.706 -1.535 -0.247 103 H LYS 14 H LYS 14 -6.580 -2.926 -2.100 104 HA LYS 14 HA LYS 14 -3.728 -3.516 -2.020 105 HB2 LYS 14 2HB LYS 14 -5.283 -2.136 -4.209 106 HB3 LYS 14 1HB LYS 14 -3.682 -2.843 -4.323 107 HG2 LYS 14 2HG LYS 14 -6.307 -4.300 -4.049 108 HG3 LYS 14 1HG LYS 14 -5.246 -4.262 -5.453 109 HD2 LYS 14 2HD LYS 14 -4.574 -5.480 -2.770 110 HD3 LYS 14 1HD LYS 14 -5.103 -6.364 -4.195 111 HE2 LYS 14 2HE LYS 14 -3.114 -5.632 -5.402 112 HE3 LYS 14 1HE LYS 14 -2.587 -4.711 -3.993 113 HZ1 LYS 14 3HZ LYS 14 -2.985 -7.648 -4.046 114 HZ2 LYS 14 1HZ LYS 14 -2.411 -6.749 -2.747 115 HZ3 LYS 14 2HZ LYS 14 -1.487 -6.872 -4.148 116 H CYS 15 H CYS 15 -2.236 -1.783 -2.281 117 HA CYS 15 HA CYS 15 -3.190 0.585 -0.959 118 HB2 CYS 15 2HB CYS 15 -0.368 0.002 -1.855 119 HB3 CYS 15 1HB CYS 15 -0.971 1.142 -0.642 120 H CYS 16 H CYS 16 -4.029 1.989 -2.169 121 HA CYS 16 HA CYS 16 -4.049 2.067 -4.952 122 HB2 CYS 16 2HB CYS 16 -4.731 4.240 -2.998 123 HB3 CYS 16 1HB CYS 16 -5.073 4.327 -4.719 124 H GLU 17 H GLU 17 -3.305 3.574 -6.463 125 HA GLU 17 HA GLU 17 -1.866 4.830 -7.572 126 HB2 GLU 17 2HB GLU 17 -2.112 6.373 -5.527 127 HB3 GLU 17 1HB GLU 17 -0.607 5.684 -4.952 128 HG2 GLU 17 2HG GLU 17 -0.209 7.814 -6.024 129 HG3 GLU 17 1HG GLU 17 0.523 6.492 -6.948 130 H GLY 18 H GLY 18 -1.316 2.114 -6.213 131 HA2 GLY 18 2HA GLY 18 0.222 0.472 -6.662 132 HA3 GLY 18 1HA GLY 18 1.162 1.658 -7.561 133 H MET 19 H MET 19 0.159 1.430 -4.163 134 HA MET 19 HA MET 19 2.935 2.012 -3.482 135 HB2 MET 19 2HB MET 19 0.446 2.126 -1.770 136 HB3 MET 19 1HB MET 19 2.058 2.454 -1.149 137 HG2 MET 19 2HG MET 19 2.221 4.297 -2.861 138 HG3 MET 19 1HG MET 19 0.536 3.991 -3.250 139 HE1 MET 19 3HE MET 19 0.317 7.396 -1.388 140 HE2 MET 19 1HE MET 19 -0.144 6.486 -2.826 141 HE3 MET 19 2HE MET 19 1.553 6.853 -2.523 142 H VAL 20 H VAL 20 3.804 0.869 -1.517 143 HA VAL 20 HA VAL 20 3.682 -1.948 -2.232 144 HB VAL 20 HB VAL 20 5.492 -0.669 -0.185 145 HG11 VAL 20 1HG1 VAL 20 7.014 -2.503 -0.730 146 HG12 VAL 20 2HG1 VAL 20 5.841 -3.126 -1.884 147 HG13 VAL 20 3HG1 VAL 20 5.449 -3.095 -0.167 148 HG21 VAL 20 3HG2 VAL 20 5.959 -0.850 -3.162 149 HG22 VAL 20 1HG2 VAL 20 7.179 -0.391 -1.972 150 HG23 VAL 20 2HG2 VAL 20 5.759 0.622 -2.215 151 H CYS 21 H CYS 21 2.816 -3.508 -0.964 152 HA CYS 21 HA CYS 21 1.480 -2.744 1.512 153 HB2 CYS 21 2HB CYS 21 0.373 -4.181 -0.309 154 HB3 CYS 21 1HB CYS 21 1.664 -5.320 0.145 155 H ARG 22 H ARG 22 2.525 -2.999 3.284 156 HA ARG 22 HA ARG 22 4.432 -5.158 3.761 157 HB2 ARG 22 2HB ARG 22 4.607 -2.252 3.887 158 HB3 ARG 22 1HB ARG 22 5.710 -3.145 4.962 159 HG2 ARG 22 2HG ARG 22 5.524 -2.994 1.977 160 HG3 ARG 22 1HG ARG 22 6.843 -2.345 2.961 161 HD2 ARG 22 2HD ARG 22 7.370 -4.692 3.632 162 HD3 ARG 22 1HD ARG 22 6.139 -5.240 2.489 163 HE ARG 22 HE ARG 22 8.083 -3.532 1.321 164 HH11 ARG 22 1HH1 ARG 22 7.366 -6.889 2.183 165 HH12 ARG 22 2HH1 ARG 22 8.528 -7.564 1.149 166 HH21 ARG 22 1HH2 ARG 22 9.675 -4.480 -0.153 167 HH22 ARG 22 2HH2 ARG 22 9.849 -6.172 -0.214 168 H LEU 23 H LEU 23 4.969 -3.766 6.295 169 HA LEU 23 HA LEU 23 2.791 -4.493 7.960 170 HB2 LEU 23 2HB LEU 23 4.877 -2.346 8.515 171 HB3 LEU 23 1HB LEU 23 3.785 -2.996 9.706 172 HG LEU 23 HG LEU 23 5.858 -3.942 10.162 173 HD11 LEU 23 1HD1 LEU 23 4.339 -6.008 8.632 174 HD12 LEU 23 2HD1 LEU 23 4.111 -5.550 10.319 175 HD13 LEU 23 3HD1 LEU 23 5.612 -6.326 9.810 176 HD21 LEU 23 3HD2 LEU 23 7.041 -3.404 8.110 177 HD22 LEU 23 1HD2 LEU 23 6.160 -4.667 7.252 178 HD23 LEU 23 2HD2 LEU 23 7.289 -5.097 8.537 179 H TRP 24 H TRP 24 3.597 -1.673 6.186 180 HA TRP 24 HA TRP 24 0.902 -0.629 6.415 181 HB2 TRP 24 2HB TRP 24 3.474 0.900 6.837 182 HB3 TRP 24 1HB TRP 24 2.022 1.705 6.294 183 HD1 TRP 24 HD TRP 24 0.007 1.833 8.057 184 HE1 TRP 24 1HE TRP 24 0.049 1.828 10.672 185 HE3 TRP 24 3HE TRP 24 4.655 0.033 8.742 186 HZ2 TRP 24 2HZ TRP 24 1.868 1.148 12.713 187 HZ3 TRP 24 3HZ TRP 24 5.525 -0.274 11.049 188 HH2 TRP 24 HH TRP 24 4.143 0.281 12.985 189 H CYS 25 H CYS 25 0.311 0.368 4.482 190 HA CYS 25 HA CYS 25 1.745 -0.145 2.070 191 HB2 CYS 25 2HB CYS 25 -0.356 1.946 2.695 192 HB3 CYS 25 1HB CYS 25 0.212 1.518 1.087 193 H LYS 26 H LYS 26 3.302 0.997 1.241 194 HA LYS 26 HA LYS 26 3.892 3.630 2.392 195 HB2 LYS 26 2HB LYS 26 5.887 1.440 1.759 196 HB3 LYS 26 1HB LYS 26 6.283 3.064 2.299 197 HG2 LYS 26 2HG LYS 26 5.301 2.660 4.454 198 HG3 LYS 26 1HG LYS 26 4.663 1.107 3.921 199 HD2 LYS 26 2HD LYS 26 6.636 0.770 5.283 200 HD3 LYS 26 1HD LYS 26 6.966 0.292 3.620 201 HE2 LYS 26 2HE LYS 26 8.071 2.461 3.242 202 HE3 LYS 26 1HE LYS 26 7.757 2.889 4.924 203 HZ1 LYS 26 3HZ LYS 26 9.097 0.978 5.592 204 HZ2 LYS 26 1HZ LYS 26 9.991 2.047 4.639 205 HZ3 LYS 26 2HZ LYS 26 9.395 0.616 3.986 206 H LYS 27 H LYS 27 4.546 5.098 0.836 207 HA LYS 27 HA LYS 27 4.068 4.237 -1.834 208 HB2 LYS 27 2HB LYS 27 4.460 6.544 -2.519 209 HB3 LYS 27 1HB LYS 27 3.357 6.475 -1.163 210 HG2 LYS 27 2HG LYS 27 5.086 7.224 0.331 211 HG3 LYS 27 1HG LYS 27 6.278 7.168 -0.978 212 HD2 LYS 27 2HD LYS 27 4.970 8.814 -2.231 213 HD3 LYS 27 1HD LYS 27 3.802 8.879 -0.916 214 HE2 LYS 27 2HE LYS 27 5.527 9.728 0.577 215 HE3 LYS 27 1HE LYS 27 6.712 9.624 -0.725 216 HZ1 LYS 27 3HZ LYS 27 5.886 11.864 -0.500 217 HZ2 LYS 27 1HZ LYS 27 4.292 11.360 -0.735 218 HZ3 LYS 27 2HZ LYS 27 5.411 11.227 -1.974 219 H LYS 28 H LYS 28 5.737 5.035 -3.543 220 HA LYS 28 HA LYS 28 7.979 3.377 -2.921 221 HB2 LYS 28 2HB LYS 28 7.232 4.746 -5.502 222 HB3 LYS 28 1HB LYS 28 8.472 3.507 -5.307 223 HG2 LYS 28 2HG LYS 28 6.792 1.885 -4.608 224 HG3 LYS 28 1HG LYS 28 5.536 3.108 -4.728 225 HD2 LYS 28 2HD LYS 28 5.448 1.677 -6.662 226 HD3 LYS 28 1HD LYS 28 6.001 3.273 -7.157 227 HE2 LYS 28 2HE LYS 28 8.289 2.497 -7.223 228 HE3 LYS 28 1HE LYS 28 7.798 0.928 -6.595 229 HZ1 LYS 28 3HZ LYS 28 8.130 0.910 -8.998 230 HZ2 LYS 28 1HZ LYS 28 6.942 2.072 -9.199 231 HZ3 LYS 28 2HZ LYS 28 6.535 0.548 -8.618 232 H LEU 29 H LEU 29 9.202 4.393 -1.609 233 HA LEU 29 HA LEU 29 10.187 7.077 -2.080 234 HB2 LEU 29 2HB LEU 29 10.848 5.059 0.071 235 HB3 LEU 29 1HB LEU 29 11.406 6.716 0.042 236 HG LEU 29 HG LEU 29 8.517 5.863 0.304 237 HD11 LEU 29 1HD1 LEU 29 8.713 6.638 2.610 238 HD12 LEU 29 2HD1 LEU 29 10.430 6.952 2.361 239 HD13 LEU 29 3HD1 LEU 29 9.816 5.300 2.285 240 HD21 LEU 29 3HD2 LEU 29 8.116 8.224 0.844 241 HD22 LEU 29 1HD2 LEU 29 8.745 8.034 -0.792 242 HD23 LEU 29 2HD2 LEU 29 9.807 8.587 0.502 243 H TRP 30 H TRP 30 12.292 7.540 -2.642 244 HA TRP 30 HA TRP 30 13.865 5.236 -3.578 245 HB2 TRP 30 2HB TRP 30 13.641 7.940 -4.918 246 HB3 TRP 30 1HB TRP 30 14.603 6.586 -5.491 247 HD1 TRP 30 HD TRP 30 11.339 8.164 -5.964 248 HE1 TRP 30 1HE TRP 30 9.728 6.632 -7.262 249 HE3 TRP 30 3HE TRP 30 13.925 3.767 -5.607 250 HZ2 TRP 30 2HZ TRP 30 9.575 3.933 -8.032 251 HZ3 TRP 30 3HZ TRP 30 12.971 1.752 -6.649 252 HH2 TRP 30 HH TRP 30 10.843 1.834 -7.832 Start of MODEL 16 1 H1 TYR 1 H TYR 1 -11.263 4.484 0.147 2 HA TYR 1 HA TYR 1 -10.579 3.301 2.738 3 HB2 TYR 1 2HB TYR 1 -11.742 1.961 0.287 4 HB3 TYR 1 1HB TYR 1 -11.225 1.123 1.742 5 HD1 TYR 1 2HD TYR 1 -12.472 1.498 3.878 6 HD2 TYR 1 1HD TYR 1 -13.872 3.005 0.159 7 HE1 TYR 1 2HE TYR 1 -14.714 1.779 4.844 8 HE2 TYR 1 1HE TYR 1 -16.112 3.299 1.111 9 HH TYR 1 HH TYR 1 -17.432 2.317 2.955 10 H CYS 2 H CYS 2 -9.312 4.535 0.054 11 HA CYS 2 HA CYS 2 -7.300 2.603 -0.494 12 HB2 CYS 2 2HB CYS 2 -7.695 5.448 -1.325 13 HB3 CYS 2 1HB CYS 2 -6.121 4.699 -1.531 14 H GLN 3 H GLN 3 -5.122 2.840 -0.122 15 HA GLN 3 HA GLN 3 -4.552 3.635 2.584 16 HB2 GLN 3 2HB GLN 3 -3.141 2.138 0.417 17 HB3 GLN 3 1HB GLN 3 -2.247 2.628 1.823 18 HG2 GLN 3 2HG GLN 3 -2.987 0.289 1.934 19 HG3 GLN 3 1HG GLN 3 -3.702 1.239 3.227 20 HE21 GLN 3 1HE2 GLN 3 -5.858 1.517 3.285 21 HE22 GLN 3 2HE2 GLN 3 -6.973 0.730 2.243 22 H LYS 4 H LYS 4 -4.429 5.819 2.605 23 HA LYS 4 HA LYS 4 -2.894 7.171 0.545 24 HB2 LYS 4 2HB LYS 4 -4.484 8.150 2.878 25 HB3 LYS 4 1HB LYS 4 -3.612 9.224 1.799 26 HG2 LYS 4 2HG LYS 4 -4.949 8.381 -0.087 27 HG3 LYS 4 1HG LYS 4 -5.838 7.353 1.037 28 HD2 LYS 4 2HD LYS 4 -5.611 10.308 1.285 29 HD3 LYS 4 1HD LYS 4 -6.962 9.514 0.454 30 HE2 LYS 4 2HE LYS 4 -7.473 8.296 2.551 31 HE3 LYS 4 1HE LYS 4 -6.165 9.154 3.356 32 HZ1 LYS 4 3HZ LYS 4 -8.334 10.092 3.791 33 HZ2 LYS 4 1HZ LYS 4 -8.553 10.445 2.167 34 HZ3 LYS 4 2HZ LYS 4 -7.334 11.208 3.068 35 H TRP 5 H TRP 5 -0.956 7.354 0.700 36 HA TRP 5 HA TRP 5 1.179 6.956 1.415 37 HB2 TRP 5 2HB TRP 5 0.711 9.323 2.217 38 HB3 TRP 5 1HB TRP 5 0.342 8.651 3.798 39 HD1 TRP 5 HD TRP 5 3.332 7.248 1.824 40 HE1 TRP 5 1HE TRP 5 5.494 7.910 3.007 41 HE3 TRP 5 3HE TRP 5 1.374 10.400 5.325 42 HZ2 TRP 5 2HZ TRP 5 6.281 9.548 5.189 43 HZ3 TRP 5 3HZ TRP 5 2.905 11.471 6.937 44 HH2 TRP 5 HH TRP 5 5.305 11.046 6.860 45 H MET 6 H MET 6 1.843 6.825 4.418 46 HA MET 6 HA MET 6 1.846 4.055 4.468 47 HB2 MET 6 2HB MET 6 2.725 4.218 6.811 48 HB3 MET 6 1HB MET 6 3.613 5.141 5.611 49 HG2 MET 6 2HG MET 6 2.604 7.190 6.418 50 HG3 MET 6 1HG MET 6 1.596 6.274 7.535 51 HE1 MET 6 3HE MET 6 6.205 6.559 7.911 52 HE2 MET 6 1HE MET 6 5.283 7.327 6.620 53 HE3 MET 6 2HE MET 6 5.411 5.567 6.691 54 H TRP 7 H TRP 7 0.144 2.887 4.539 55 HA TRP 7 HA TRP 7 -1.679 3.009 6.860 56 HB2 TRP 7 2HB TRP 7 -2.428 2.952 3.952 57 HB3 TRP 7 1HB TRP 7 -3.443 2.111 5.104 58 HD1 TRP 7 HD TRP 7 -1.906 5.638 5.422 59 HE1 TRP 7 1HE TRP 7 -3.860 7.325 5.742 60 HE3 TRP 7 3HE TRP 7 -5.811 2.432 4.990 61 HZ2 TRP 7 2HZ TRP 7 -6.662 7.274 5.790 62 HZ3 TRP 7 3HZ TRP 7 -8.101 3.316 5.169 63 HH2 TRP 7 HH TRP 7 -8.509 5.688 5.563 64 H THR 8 H THR 8 -3.068 0.845 6.793 65 HA THR 8 HA THR 8 -1.161 -1.306 6.466 66 HB THR 8 HB THR 8 -3.069 -2.581 7.621 67 HG1 THR 8 1HG THR 8 -4.584 -0.767 7.122 68 HG21 THR 8 3HG2 THR 8 -2.434 -1.706 9.832 69 HG22 THR 8 1HG2 THR 8 -1.744 -0.278 9.061 70 HG23 THR 8 2HG2 THR 8 -1.030 -1.865 8.781 71 H CYS 9 H CYS 9 -1.803 -3.265 5.334 72 HA CYS 9 HA CYS 9 -3.751 -2.699 3.225 73 HB2 CYS 9 2HB CYS 9 -2.417 -4.246 1.813 74 HB3 CYS 9 1HB CYS 9 -1.574 -2.772 2.263 75 H ASP 10 H ASP 10 -4.719 -4.600 2.253 76 HA ASP 10 HA ASP 10 -4.945 -6.931 4.010 77 HB2 ASP 10 2HB ASP 10 -7.185 -5.462 2.558 78 HB3 ASP 10 1HB ASP 10 -7.349 -7.067 3.231 79 H SER 11 H SER 11 -6.156 -8.681 2.414 80 HA SER 11 HA SER 11 -4.463 -8.749 0.113 81 HB2 SER 11 2HB SER 11 -5.756 -10.909 -0.298 82 HB3 SER 11 1HB SER 11 -4.828 -10.831 1.201 83 HG SER 11 HG SER 11 -7.402 -11.293 0.903 84 H GLU 12 H GLU 12 -7.843 -8.288 0.840 85 HA GLU 12 HA GLU 12 -8.633 -7.964 -1.900 86 HB2 GLU 12 2HB GLU 12 -10.089 -7.292 0.645 87 HB3 GLU 12 1HB GLU 12 -10.797 -7.294 -0.963 88 HG2 GLU 12 2HG GLU 12 -10.353 -9.684 -1.148 89 HG3 GLU 12 1HG GLU 12 -9.646 -9.666 0.466 90 H ARG 13 H ARG 13 -7.569 -5.887 0.671 91 HA ARG 13 HA ARG 13 -8.258 -3.580 -0.978 92 HB2 ARG 13 2HB ARG 13 -8.996 -3.557 1.427 93 HB3 ARG 13 1HB ARG 13 -7.299 -3.571 1.881 94 HG2 ARG 13 2HG ARG 13 -8.126 -1.325 1.997 95 HG3 ARG 13 1HG ARG 13 -6.958 -1.486 0.690 96 HD2 ARG 13 2HD ARG 13 -8.918 -0.129 0.042 97 HD3 ARG 13 1HD ARG 13 -8.698 -1.551 -0.969 98 HE ARG 13 HE ARG 13 -10.428 -2.326 1.010 99 HH11 ARG 13 1HH1 ARG 13 -10.428 0.132 -1.525 100 HH12 ARG 13 2HH1 ARG 13 -12.111 0.210 -1.688 101 HH21 ARG 13 1HH2 ARG 13 -12.782 -2.281 0.788 102 HH22 ARG 13 2HH2 ARG 13 -13.507 -1.217 -0.302 103 H LYS 14 H LYS 14 -6.743 -3.089 -2.282 104 HA LYS 14 HA LYS 14 -3.986 -3.683 -1.550 105 HB2 LYS 14 2HB LYS 14 -5.136 -3.163 -4.302 106 HB3 LYS 14 1HB LYS 14 -3.480 -3.641 -3.947 107 HG2 LYS 14 2HG LYS 14 -4.350 -5.760 -2.976 108 HG3 LYS 14 1HG LYS 14 -5.965 -5.283 -3.485 109 HD2 LYS 14 2HD LYS 14 -5.140 -5.196 -5.828 110 HD3 LYS 14 1HD LYS 14 -3.584 -5.799 -5.264 111 HE2 LYS 14 2HE LYS 14 -6.241 -7.224 -5.050 112 HE3 LYS 14 1HE LYS 14 -4.934 -7.621 -6.160 113 HZ1 LYS 14 3HZ LYS 14 -3.539 -8.143 -4.179 114 HZ2 LYS 14 1HZ LYS 14 -4.907 -9.115 -4.286 115 HZ3 LYS 14 2HZ LYS 14 -4.884 -7.870 -3.193 116 H CYS 15 H CYS 15 -2.454 -2.182 -1.610 117 HA CYS 15 HA CYS 15 -3.356 0.367 -0.880 118 HB2 CYS 15 2HB CYS 15 -0.534 -0.637 -1.248 119 HB3 CYS 15 1HB CYS 15 -1.048 0.841 -0.404 120 H CYS 16 H CYS 16 -3.932 1.831 -2.068 121 HA CYS 16 HA CYS 16 -3.648 1.914 -4.877 122 HB2 CYS 16 2HB CYS 16 -4.610 4.108 -3.016 123 HB3 CYS 16 1HB CYS 16 -4.963 3.968 -4.738 124 H GLU 17 H GLU 17 -2.725 3.714 -6.151 125 HA GLU 17 HA GLU 17 -1.116 5.075 -6.859 126 HB2 GLU 17 2HB GLU 17 -0.694 5.266 -3.993 127 HB3 GLU 17 1HB GLU 17 0.492 6.065 -5.049 128 HG2 GLU 17 2HG GLU 17 -2.487 6.580 -4.749 129 HG3 GLU 17 1HG GLU 17 -1.197 7.654 -4.219 130 H GLY 18 H GLY 18 -0.841 2.196 -5.983 131 HA2 GLY 18 2HA GLY 18 0.657 0.514 -6.508 132 HA3 GLY 18 1HA GLY 18 1.716 1.751 -7.177 133 H MET 19 H MET 19 0.448 1.220 -3.923 134 HA MET 19 HA MET 19 3.136 1.700 -2.920 135 HB2 MET 19 2HB MET 19 0.468 1.630 -1.530 136 HB3 MET 19 1HB MET 19 2.003 1.885 -0.707 137 HG2 MET 19 2HG MET 19 2.355 3.908 -2.023 138 HG3 MET 19 1HG MET 19 0.805 3.649 -2.822 139 HE1 MET 19 3HE MET 19 0.125 6.076 -2.186 140 HE2 MET 19 1HE MET 19 1.619 6.358 -1.299 141 HE3 MET 19 2HE MET 19 0.065 6.702 -0.540 142 H VAL 20 H VAL 20 4.105 0.268 -1.451 143 HA VAL 20 HA VAL 20 3.497 -2.471 -2.067 144 HB VAL 20 HB VAL 20 5.531 -3.051 -0.720 145 HG11 VAL 20 1HG1 VAL 20 7.123 -2.072 -2.311 146 HG12 VAL 20 2HG1 VAL 20 5.875 -0.947 -2.848 147 HG13 VAL 20 3HG1 VAL 20 5.674 -2.679 -3.113 148 HG21 VAL 20 3HG2 VAL 20 7.033 -1.239 -0.006 149 HG22 VAL 20 1HG2 VAL 20 5.499 -1.169 0.859 150 HG23 VAL 20 2HG2 VAL 20 5.818 -0.046 -0.463 151 H CYS 21 H CYS 21 2.396 -3.883 -0.975 152 HA CYS 21 HA CYS 21 1.066 -3.282 1.490 153 HB2 CYS 21 2HB CYS 21 0.128 -4.795 -0.299 154 HB3 CYS 21 1HB CYS 21 1.497 -5.850 0.093 155 H ARG 22 H ARG 22 2.279 -3.155 3.254 156 HA ARG 22 HA ARG 22 3.941 -5.366 4.073 157 HB2 ARG 22 2HB ARG 22 4.639 -2.595 3.435 158 HB3 ARG 22 1HB ARG 22 5.588 -3.383 4.716 159 HG2 ARG 22 2HG ARG 22 5.257 -4.103 1.830 160 HG3 ARG 22 1HG ARG 22 6.723 -3.414 2.537 161 HD2 ARG 22 2HD ARG 22 6.892 -5.478 3.946 162 HD3 ARG 22 1HD ARG 22 5.517 -6.134 3.066 163 HE ARG 22 HE ARG 22 7.173 -5.525 1.082 164 HH11 ARG 22 1HH1 ARG 22 7.734 -7.287 4.093 165 HH12 ARG 22 2HH1 ARG 22 8.944 -8.292 3.446 166 HH21 ARG 22 1HH2 ARG 22 8.829 -6.939 0.183 167 HH22 ARG 22 2HH2 ARG 22 9.549 -8.097 1.187 168 H LEU 23 H LEU 23 4.938 -3.632 6.213 169 HA LEU 23 HA LEU 23 2.810 -3.796 8.076 170 HB2 LEU 23 2HB LEU 23 5.332 -2.095 8.282 171 HB3 LEU 23 1HB LEU 23 4.221 -2.400 9.584 172 HG LEU 23 HG LEU 23 4.859 -4.844 9.436 173 HD11 LEU 23 1HD1 LEU 23 7.073 -3.797 7.685 174 HD12 LEU 23 2HD1 LEU 23 5.794 -4.911 7.201 175 HD13 LEU 23 3HD1 LEU 23 6.992 -5.408 8.395 176 HD21 LEU 23 3HD2 LEU 23 5.716 -3.376 11.167 177 HD22 LEU 23 1HD2 LEU 23 7.019 -2.855 10.099 178 HD23 LEU 23 2HD2 LEU 23 6.953 -4.527 10.657 179 H TRP 24 H TRP 24 4.234 -1.229 6.215 180 HA TRP 24 HA TRP 24 1.749 0.268 6.312 181 HB2 TRP 24 2HB TRP 24 4.509 1.340 6.832 182 HB3 TRP 24 1HB TRP 24 3.257 2.361 6.155 183 HD1 TRP 24 HD TRP 24 0.988 2.590 7.791 184 HE1 TRP 24 1HE TRP 24 0.915 2.857 10.341 185 HE3 TRP 24 3HE TRP 24 5.610 0.778 8.872 186 HZ2 TRP 24 2HZ TRP 24 2.643 2.360 12.541 187 HZ3 TRP 24 3HZ TRP 24 6.341 0.709 11.228 188 HH2 TRP 24 HH TRP 24 4.880 1.487 13.018 189 H CYS 25 H CYS 25 1.102 0.529 4.348 190 HA CYS 25 HA CYS 25 2.784 0.087 2.090 191 HB2 CYS 25 2HB CYS 25 -0.012 1.194 2.323 192 HB3 CYS 25 1HB CYS 25 0.804 0.887 0.792 193 H LYS 26 H LYS 26 4.026 1.472 1.136 194 HA LYS 26 HA LYS 26 3.488 4.331 1.295 195 HB2 LYS 26 2HB LYS 26 6.168 3.014 1.829 196 HB3 LYS 26 1HB LYS 26 5.933 4.733 1.582 197 HG2 LYS 26 2HG LYS 26 4.659 4.919 3.597 198 HG3 LYS 26 1HG LYS 26 4.652 3.172 3.816 199 HD2 LYS 26 2HD LYS 26 6.294 4.188 5.294 200 HD3 LYS 26 1HD LYS 26 7.105 3.225 4.064 201 HE2 LYS 26 2HE LYS 26 7.596 5.247 2.792 202 HE3 LYS 26 1HE LYS 26 6.763 6.221 4.004 203 HZ1 LYS 26 3HZ LYS 26 9.231 4.610 4.442 204 HZ2 LYS 26 1HZ LYS 26 8.412 5.480 5.633 205 HZ3 LYS 26 2HZ LYS 26 9.113 6.290 4.368 206 H LYS 27 H LYS 27 4.912 5.441 -0.399 207 HA LYS 27 HA LYS 27 4.415 4.063 -2.846 208 HB2 LYS 27 2HB LYS 27 5.914 6.648 -2.468 209 HB3 LYS 27 1HB LYS 27 5.207 6.053 -3.956 210 HG2 LYS 27 2HG LYS 27 2.968 6.229 -2.827 211 HG3 LYS 27 1HG LYS 27 3.798 7.079 -1.514 212 HD2 LYS 27 2HD LYS 27 3.635 7.926 -4.417 213 HD3 LYS 27 1HD LYS 27 2.832 8.695 -3.052 214 HE2 LYS 27 2HE LYS 27 5.812 8.548 -3.530 215 HE3 LYS 27 1HE LYS 27 4.796 9.960 -3.755 216 HZ1 LYS 27 3HZ LYS 27 6.019 9.991 -1.663 217 HZ2 LYS 27 1HZ LYS 27 5.231 8.602 -1.150 218 HZ3 LYS 27 2HZ LYS 27 4.358 10.026 -1.401 219 H LYS 28 H LYS 28 5.800 3.084 -4.110 220 HA LYS 28 HA LYS 28 8.531 2.890 -3.156 221 HB2 LYS 28 2HB LYS 28 8.721 0.988 -4.777 222 HB3 LYS 28 1HB LYS 28 7.616 0.717 -3.444 223 HG2 LYS 28 2HG LYS 28 5.714 1.054 -4.876 224 HG3 LYS 28 1HG LYS 28 6.756 1.554 -6.209 225 HD2 LYS 28 2HD LYS 28 6.829 -1.174 -4.923 226 HD3 LYS 28 1HD LYS 28 5.928 -0.796 -6.389 227 HE2 LYS 28 2HE LYS 28 8.016 -0.112 -7.476 228 HE3 LYS 28 1HE LYS 28 8.920 -0.539 -6.025 229 HZ1 LYS 28 3HZ LYS 28 7.337 -2.398 -7.701 230 HZ2 LYS 28 1HZ LYS 28 8.192 -2.826 -6.307 231 HZ3 LYS 28 2HZ LYS 28 9.010 -2.275 -7.672 232 H LEU 29 H LEU 29 9.625 4.517 -3.909 233 HA LEU 29 HA LEU 29 9.223 5.468 -6.608 234 HB2 LEU 29 2HB LEU 29 9.555 7.031 -4.715 235 HB3 LEU 29 1HB LEU 29 11.145 6.355 -4.450 236 HG LEU 29 HG LEU 29 11.890 7.237 -6.619 237 HD11 LEU 29 1HD1 LEU 29 9.124 8.438 -6.773 238 HD12 LEU 29 2HD1 LEU 29 9.767 7.168 -7.816 239 HD13 LEU 29 3HD1 LEU 29 10.463 8.786 -7.866 240 HD21 LEU 29 3HD2 LEU 29 10.562 9.282 -4.847 241 HD22 LEU 29 1HD2 LEU 29 11.848 9.600 -6.009 242 HD23 LEU 29 2HD2 LEU 29 12.162 8.580 -4.607 243 H TRP 30 H TRP 30 11.260 3.411 -4.803 244 HA TRP 30 HA TRP 30 12.886 2.869 -7.183 245 HB2 TRP 30 2HB TRP 30 13.885 2.865 -4.311 246 HB3 TRP 30 1HB TRP 30 14.806 2.367 -5.716 247 HD1 TRP 30 HD TRP 30 15.553 4.272 -7.345 248 HE1 TRP 30 1HE TRP 30 16.048 6.811 -6.937 249 HE3 TRP 30 3HE TRP 30 13.147 4.809 -2.927 250 HZ2 TRP 30 2HZ TRP 30 15.465 8.731 -4.944 251 HZ3 TRP 30 3HZ TRP 30 13.148 6.999 -1.814 252 HH2 TRP 30 HH TRP 30 14.290 8.918 -2.808 Start of MODEL 17 1 H1 TYR 1 H TYR 1 -11.092 4.742 1.783 2 HA TYR 1 HA TYR 1 -10.606 2.532 1.575 3 HB2 TYR 1 2HB TYR 1 -11.259 2.904 -1.362 4 HB3 TYR 1 1HB TYR 1 -10.970 1.361 -0.571 5 HD1 TYR 1 1HD TYR 1 -12.617 0.544 1.142 6 HD2 TYR 1 2HD TYR 1 -13.380 3.947 -1.291 7 HE1 TYR 1 1HE TYR 1 -15.012 0.370 1.654 8 HE2 TYR 1 2HE TYR 1 -15.764 3.785 -0.791 9 HH TYR 1 HH TYR 1 -17.371 2.088 -0.074 10 H CYS 2 H CYS 2 -9.190 5.022 -0.074 11 HA CYS 2 HA CYS 2 -6.977 3.446 -0.983 12 HB2 CYS 2 2HB CYS 2 -7.748 6.275 -1.463 13 HB3 CYS 2 1HB CYS 2 -6.099 5.738 -1.777 14 H GLN 3 H GLN 3 -4.995 3.606 -0.455 15 HA GLN 3 HA GLN 3 -4.608 4.128 2.277 16 HB2 GLN 3 2HB GLN 3 -2.967 2.717 0.165 17 HB3 GLN 3 1HB GLN 3 -2.236 3.134 1.706 18 HG2 GLN 3 2HG GLN 3 -3.057 0.844 1.653 19 HG3 GLN 3 1HG GLN 3 -3.844 1.790 2.904 20 HE21 GLN 3 1HE2 GLN 3 -5.671 0.929 3.078 21 HE22 GLN 3 2HE2 GLN 3 -6.858 0.828 1.834 22 H LYS 4 H LYS 4 -3.886 6.215 2.815 23 HA LYS 4 HA LYS 4 -2.376 7.687 0.788 24 HB2 LYS 4 2HB LYS 4 -3.672 8.557 3.357 25 HB3 LYS 4 1HB LYS 4 -2.760 9.634 2.303 26 HG2 LYS 4 2HG LYS 4 -4.381 9.107 0.488 27 HG3 LYS 4 1HG LYS 4 -5.322 8.191 1.667 28 HD2 LYS 4 2HD LYS 4 -4.544 11.048 1.973 29 HD3 LYS 4 1HD LYS 4 -6.093 10.544 1.282 30 HE2 LYS 4 2HE LYS 4 -6.672 9.441 3.389 31 HE3 LYS 4 1HE LYS 4 -5.106 9.875 4.069 32 HZ1 LYS 4 3HZ LYS 4 -5.689 12.183 3.854 33 HZ2 LYS 4 1HZ LYS 4 -6.809 11.377 4.820 34 HZ3 LYS 4 2HZ LYS 4 -7.202 11.811 3.220 35 H TRP 5 H TRP 5 -0.388 7.592 0.849 36 HA TRP 5 HA TRP 5 1.643 6.597 1.400 37 HB2 TRP 5 2HB TRP 5 1.436 9.048 2.463 38 HB3 TRP 5 1HB TRP 5 1.643 8.141 3.957 39 HD1 TRP 5 HD TRP 5 3.981 6.332 3.759 40 HE1 TRP 5 1HE TRP 5 6.311 6.994 2.904 41 HE3 TRP 5 3HE TRP 5 2.715 10.481 1.054 42 HZ2 TRP 5 2HZ TRP 5 7.459 8.991 1.299 43 HZ3 TRP 5 3HZ TRP 5 4.489 11.705 -0.111 44 HH2 TRP 5 HH TRP 5 6.809 10.977 0.003 45 H MET 6 H MET 6 2.127 6.569 4.525 46 HA MET 6 HA MET 6 1.873 3.776 4.663 47 HB2 MET 6 2HB MET 6 2.590 3.916 7.008 48 HB3 MET 6 1HB MET 6 3.614 4.854 5.936 49 HG2 MET 6 2HG MET 6 2.590 6.894 6.693 50 HG3 MET 6 1HG MET 6 1.427 5.987 7.654 51 HE1 MET 6 3HE MET 6 3.598 7.561 10.437 52 HE2 MET 6 1HE MET 6 1.986 7.382 9.756 53 HE3 MET 6 2HE MET 6 3.204 8.336 8.902 54 H TRP 7 H TRP 7 0.056 2.863 4.536 55 HA TRP 7 HA TRP 7 -1.875 3.143 6.744 56 HB2 TRP 7 2HB TRP 7 -2.472 3.243 3.806 57 HB3 TRP 7 1HB TRP 7 -3.610 2.451 4.877 58 HD1 TRP 7 HD TRP 7 -1.800 5.836 5.377 59 HE1 TRP 7 1HE TRP 7 -3.589 7.654 5.682 60 HE3 TRP 7 3HE TRP 7 -5.937 2.964 4.714 61 HZ2 TRP 7 2HZ TRP 7 -6.393 7.834 5.655 62 HZ3 TRP 7 3HZ TRP 7 -8.146 4.026 4.866 63 HH2 TRP 7 HH TRP 7 -8.361 6.424 5.327 64 H THR 8 H THR 8 -3.233 1.124 6.859 65 HA THR 8 HA THR 8 -1.481 -1.093 6.430 66 HB THR 8 HB THR 8 -3.301 -2.300 7.684 67 HG1 THR 8 1HG THR 8 -5.105 -1.254 7.541 68 HG21 THR 8 3HG2 THR 8 -1.364 -1.362 8.844 69 HG22 THR 8 1HG2 THR 8 -2.818 -1.191 9.827 70 HG23 THR 8 2HG2 THR 8 -2.173 0.200 8.954 71 H CYS 9 H CYS 9 -1.870 -2.786 5.028 72 HA CYS 9 HA CYS 9 -4.178 -2.509 3.253 73 HB2 CYS 9 2HB CYS 9 -2.785 -3.820 1.619 74 HB3 CYS 9 1HB CYS 9 -2.164 -2.212 1.984 75 H ASP 10 H ASP 10 -4.563 -4.828 2.231 76 HA ASP 10 HA ASP 10 -4.420 -6.846 4.346 77 HB2 ASP 10 2HB ASP 10 -6.918 -6.059 2.788 78 HB3 ASP 10 1HB ASP 10 -6.762 -7.492 3.785 79 H SER 11 H SER 11 -5.563 -8.929 3.063 80 HA SER 11 HA SER 11 -3.784 -9.390 0.892 81 HB2 SER 11 2HB SER 11 -4.640 -11.211 2.425 82 HB3 SER 11 1HB SER 11 -6.230 -10.999 1.701 83 HG SER 11 HG SER 11 -4.053 -12.324 0.777 84 H GLU 12 H GLU 12 -7.202 -8.731 1.273 85 HA GLU 12 HA GLU 12 -7.807 -8.581 -1.520 86 HB2 GLU 12 2HB GLU 12 -9.257 -7.620 0.921 87 HB3 GLU 12 1HB GLU 12 -9.902 -7.503 -0.700 88 HG2 GLU 12 2HG GLU 12 -9.829 -9.954 -0.865 89 HG3 GLU 12 1HG GLU 12 -9.236 -10.024 0.798 90 H ARG 13 H ARG 13 -7.439 -6.236 1.085 91 HA ARG 13 HA ARG 13 -7.817 -4.027 -0.651 92 HB2 ARG 13 2HB ARG 13 -8.492 -3.912 1.690 93 HB3 ARG 13 1HB ARG 13 -6.822 -4.106 2.189 94 HG2 ARG 13 2HG ARG 13 -7.510 -1.768 2.357 95 HG3 ARG 13 1HG ARG 13 -6.236 -2.027 1.153 96 HD2 ARG 13 2HD ARG 13 -8.000 -0.460 0.416 97 HD3 ARG 13 1HD ARG 13 -7.751 -1.840 -0.650 98 HE ARG 13 HE ARG 13 -9.824 -2.331 1.210 99 HH11 ARG 13 1HH1 ARG 13 -9.131 -0.500 -1.750 100 HH12 ARG 13 2HH1 ARG 13 -10.756 -0.509 -2.295 101 HH21 ARG 13 1HH2 ARG 13 -12.063 -2.342 0.409 102 HH22 ARG 13 2HH2 ARG 13 -12.413 -1.563 -1.066 103 H LYS 14 H LYS 14 -6.433 -3.358 -1.987 104 HA LYS 14 HA LYS 14 -3.595 -3.774 -1.516 105 HB2 LYS 14 2HB LYS 14 -3.315 -3.207 -3.910 106 HB3 LYS 14 1HB LYS 14 -4.350 -4.597 -3.651 107 HG2 LYS 14 2HG LYS 14 -6.309 -3.144 -3.961 108 HG3 LYS 14 1HG LYS 14 -5.220 -1.805 -4.332 109 HD2 LYS 14 2HD LYS 14 -4.289 -3.098 -6.191 110 HD3 LYS 14 1HD LYS 14 -5.398 -4.418 -5.816 111 HE2 LYS 14 2HE LYS 14 -6.331 -3.154 -7.617 112 HE3 LYS 14 1HE LYS 14 -7.259 -2.874 -6.133 113 HZ1 LYS 14 3HZ LYS 14 -6.841 -0.806 -7.378 114 HZ2 LYS 14 1HZ LYS 14 -5.184 -1.023 -7.169 115 HZ3 LYS 14 2HZ LYS 14 -6.183 -0.768 -5.841 116 H CYS 15 H CYS 15 -2.162 -1.950 -2.177 117 HA CYS 15 HA CYS 15 -3.107 0.397 -0.765 118 HB2 CYS 15 2HB CYS 15 -0.381 -0.099 -1.917 119 HB3 CYS 15 1HB CYS 15 -0.860 0.984 -0.610 120 H CYS 16 H CYS 16 -3.950 1.999 -1.858 121 HA CYS 16 HA CYS 16 -3.897 2.301 -4.643 122 HB2 CYS 16 2HB CYS 16 -4.568 4.263 -2.466 123 HB3 CYS 16 1HB CYS 16 -4.692 4.690 -4.166 124 H GLU 17 H GLU 17 -3.027 4.051 -5.925 125 HA GLU 17 HA GLU 17 -1.470 5.359 -6.786 126 HB2 GLU 17 2HB GLU 17 -1.497 6.505 -4.505 127 HB3 GLU 17 1HB GLU 17 -0.122 5.507 -4.067 128 HG2 GLU 17 2HG GLU 17 0.594 7.713 -4.743 129 HG3 GLU 17 1HG GLU 17 1.149 6.481 -5.888 130 H GLY 18 H GLY 18 -1.319 2.436 -6.122 131 HA2 GLY 18 2HA GLY 18 -0.021 0.638 -6.669 132 HA3 GLY 18 1HA GLY 18 0.976 1.750 -7.596 133 H MET 19 H MET 19 0.266 1.502 -4.163 134 HA MET 19 HA MET 19 3.134 1.695 -3.693 135 HB2 MET 19 2HB MET 19 0.835 2.078 -1.781 136 HB3 MET 19 1HB MET 19 2.529 2.195 -1.323 137 HG2 MET 19 2HG MET 19 2.750 4.021 -3.046 138 HG3 MET 19 1HG MET 19 0.999 3.967 -3.206 139 HE1 MET 19 3HE MET 19 0.221 3.346 -0.108 140 HE2 MET 19 1HE MET 19 -0.659 4.459 -1.158 141 HE3 MET 19 2HE MET 19 -0.115 4.990 0.432 142 H VAL 20 H VAL 20 4.014 0.438 -1.848 143 HA VAL 20 HA VAL 20 3.369 -2.294 -2.469 144 HB VAL 20 HB VAL 20 5.711 -1.701 -2.555 145 HG11 VAL 20 1HG1 VAL 20 5.508 -0.957 0.349 146 HG12 VAL 20 2HG1 VAL 20 5.728 0.152 -1.002 147 HG13 VAL 20 3HG1 VAL 20 6.992 -1.009 -0.607 148 HG21 VAL 20 3HG2 VAL 20 5.179 -3.463 -0.164 149 HG22 VAL 20 1HG2 VAL 20 6.691 -3.395 -1.070 150 HG23 VAL 20 2HG2 VAL 20 5.216 -3.980 -1.847 151 H CYS 21 H CYS 21 2.414 -3.688 -1.248 152 HA CYS 21 HA CYS 21 1.136 -2.858 1.175 153 HB2 CYS 21 2HB CYS 21 -0.023 -4.246 -0.515 154 HB3 CYS 21 1HB CYS 21 1.153 -5.525 -0.262 155 H ARG 22 H ARG 22 1.601 -3.531 3.207 156 HA ARG 22 HA ARG 22 3.473 -5.517 3.937 157 HB2 ARG 22 2HB ARG 22 4.888 -3.526 2.999 158 HB3 ARG 22 1HB ARG 22 4.279 -2.603 4.355 159 HG2 ARG 22 2HG ARG 22 6.529 -3.397 4.757 160 HG3 ARG 22 1HG ARG 22 5.434 -4.147 5.907 161 HD2 ARG 22 2HD ARG 22 5.374 -6.150 4.435 162 HD3 ARG 22 1HD ARG 22 6.561 -5.369 3.396 163 HE ARG 22 HE ARG 22 7.746 -5.277 5.793 164 HH11 ARG 22 1HH1 ARG 22 6.145 -7.937 4.112 165 HH12 ARG 22 2HH1 ARG 22 7.206 -9.133 4.677 166 HH21 ARG 22 1HH2 ARG 22 9.218 -6.945 6.603 167 HH22 ARG 22 2HH2 ARG 22 8.995 -8.562 6.123 168 H LEU 23 H LEU 23 3.933 -4.278 6.554 169 HA LEU 23 HA LEU 23 1.424 -4.293 7.792 170 HB2 LEU 23 2HB LEU 23 3.926 -2.829 8.649 171 HB3 LEU 23 1HB LEU 23 2.547 -3.146 9.675 172 HG LEU 23 HG LEU 23 4.417 -5.207 8.524 173 HD11 LEU 23 1HD1 LEU 23 5.110 -5.521 10.829 174 HD12 LEU 23 2HD1 LEU 23 4.008 -4.244 11.344 175 HD13 LEU 23 3HD1 LEU 23 5.384 -3.856 10.313 176 HD21 LEU 23 3HD2 LEU 23 2.052 -5.524 10.372 177 HD22 LEU 23 1HD2 LEU 23 3.185 -6.796 9.916 178 HD23 LEU 23 2HD2 LEU 23 2.142 -6.074 8.698 179 H TRP 24 H TRP 24 3.350 -1.764 6.373 180 HA TRP 24 HA TRP 24 0.997 -0.107 6.183 181 HB2 TRP 24 2HB TRP 24 3.647 0.789 7.302 182 HB3 TRP 24 1HB TRP 24 2.588 1.945 6.514 183 HD1 TRP 24 HD TRP 24 0.247 2.480 7.755 184 HE1 TRP 24 1HE TRP 24 -0.467 2.234 10.220 185 HE3 TRP 24 3HE TRP 24 3.960 -0.544 9.305 186 HZ2 TRP 24 2HZ TRP 24 0.459 0.902 12.541 187 HZ3 TRP 24 3HZ TRP 24 4.017 -1.299 11.683 188 HH2 TRP 24 HH TRP 24 2.289 -0.574 13.257 189 H CYS 25 H CYS 25 0.642 0.426 4.259 190 HA CYS 25 HA CYS 25 2.293 -0.152 2.043 191 HB2 CYS 25 2HB CYS 25 0.038 1.839 2.230 192 HB3 CYS 25 1HB CYS 25 0.685 1.104 0.772 193 H LYS 26 H LYS 26 3.865 1.072 1.220 194 HA LYS 26 HA LYS 26 3.805 3.935 1.671 195 HB2 LYS 26 2HB LYS 26 6.293 2.225 2.057 196 HB3 LYS 26 1HB LYS 26 6.256 3.979 2.067 197 HG2 LYS 26 2HG LYS 26 4.741 3.851 4.056 198 HG3 LYS 26 1HG LYS 26 5.022 2.113 4.082 199 HD2 LYS 26 2HD LYS 26 7.441 2.541 4.337 200 HD3 LYS 26 1HD LYS 26 7.108 4.274 4.372 201 HE2 LYS 26 2HE LYS 26 5.608 3.855 6.341 202 HE3 LYS 26 1HE LYS 26 6.186 2.195 6.349 203 HZ1 LYS 26 3HZ LYS 26 8.453 3.067 6.659 204 HZ2 LYS 26 1HZ LYS 26 7.418 3.514 7.917 205 HZ3 LYS 26 2HZ LYS 26 7.817 4.630 6.731 206 H LYS 27 H LYS 27 5.068 5.016 0.032 207 HA LYS 27 HA LYS 27 4.838 3.536 -2.408 208 HB2 LYS 27 2HB LYS 27 5.568 5.671 -3.540 209 HB3 LYS 27 1HB LYS 27 4.081 5.756 -2.611 210 HG2 LYS 27 2HG LYS 27 5.246 6.892 -0.808 211 HG3 LYS 27 1HG LYS 27 6.772 6.741 -1.679 212 HD2 LYS 27 2HD LYS 27 5.780 8.986 -1.930 213 HD3 LYS 27 1HD LYS 27 5.919 8.150 -3.474 214 HE2 LYS 27 2HE LYS 27 3.539 7.559 -3.370 215 HE3 LYS 27 1HE LYS 27 3.405 8.364 -1.806 216 HZ1 LYS 27 3HZ LYS 27 2.611 9.726 -3.649 217 HZ2 LYS 27 1HZ LYS 27 4.141 9.712 -4.357 218 HZ3 LYS 27 2HZ LYS 27 3.889 10.444 -2.858 219 H LYS 28 H LYS 28 6.436 3.220 -3.926 220 HA LYS 28 HA LYS 28 8.791 2.146 -2.829 221 HB2 LYS 28 2HB LYS 28 8.060 2.716 -5.713 222 HB3 LYS 28 1HB LYS 28 9.415 1.732 -5.183 223 HG2 LYS 28 2HG LYS 28 7.913 0.113 -4.198 224 HG3 LYS 28 1HG LYS 28 6.522 1.111 -4.611 225 HD2 LYS 28 2HD LYS 28 6.737 -0.682 -6.229 226 HD3 LYS 28 1HD LYS 28 7.093 0.854 -7.010 227 HE2 LYS 28 2HE LYS 28 8.690 -0.827 -7.730 228 HE3 LYS 28 1HE LYS 28 9.506 0.393 -6.759 229 HZ1 LYS 28 3HZ LYS 28 9.432 -1.123 -4.870 230 HZ2 LYS 28 1HZ LYS 28 10.219 -1.833 -6.168 231 HZ3 LYS 28 2HZ LYS 28 8.654 -2.289 -5.802 232 H LEU 29 H LEU 29 10.357 3.319 -2.083 233 HA LEU 29 HA LEU 29 11.307 5.679 -3.557 234 HB2 LEU 29 2HB LEU 29 10.936 5.452 -0.560 235 HB3 LEU 29 1HB LEU 29 11.675 6.799 -1.392 236 HG LEU 29 HG LEU 29 8.783 5.985 -1.669 237 HD11 LEU 29 1HD1 LEU 29 8.327 8.016 -0.382 238 HD12 LEU 29 2HD1 LEU 29 10.060 8.232 -0.122 239 HD13 LEU 29 3HD1 LEU 29 9.231 6.825 0.548 240 HD21 LEU 29 3HD2 LEU 29 10.265 8.418 -2.652 241 HD22 LEU 29 1HD2 LEU 29 8.528 8.148 -2.786 242 HD23 LEU 29 2HD2 LEU 29 9.651 7.104 -3.660 243 H TRP 30 H TRP 30 12.240 3.073 -3.696 244 HA TRP 30 HA TRP 30 14.098 1.812 -3.682 245 HB2 TRP 30 2HB TRP 30 15.485 4.232 -2.480 246 HB3 TRP 30 1HB TRP 30 16.318 2.808 -3.065 247 HD1 TRP 30 HD TRP 30 14.954 6.073 -4.133 248 HE1 TRP 30 1HE TRP 30 15.334 6.422 -6.698 249 HE3 TRP 30 3HE TRP 30 16.381 1.348 -5.388 250 HZ2 TRP 30 2HZ TRP 30 16.144 4.878 -8.902 251 HZ3 TRP 30 3HZ TRP 30 16.947 0.856 -7.731 252 HH2 TRP 30 HH TRP 30 16.828 2.590 -9.447 Start of MODEL 18 1 H1 TYR 1 H TYR 1 -11.088 2.252 0.624 2 HA TYR 1 HA TYR 1 -10.946 5.020 0.841 3 HB2 TYR 1 2HB TYR 1 -10.092 3.449 3.285 4 HB3 TYR 1 1HB TYR 1 -9.703 5.137 2.977 5 HD1 TYR 1 2HD TYR 1 -11.480 6.844 3.040 6 HD2 TYR 1 1HD TYR 1 -12.245 2.795 4.083 7 HE1 TYR 1 2HE TYR 1 -13.567 7.525 4.108 8 HE2 TYR 1 1HE TYR 1 -14.340 3.460 5.158 9 HH TYR 1 HH TYR 1 -15.347 5.454 6.138 10 H CYS 2 H CYS 2 -9.009 5.660 0.120 11 HA CYS 2 HA CYS 2 -7.263 3.536 -0.695 12 HB2 CYS 2 2HB CYS 2 -7.567 6.364 -1.517 13 HB3 CYS 2 1HB CYS 2 -6.051 5.527 -1.820 14 H GLN 3 H GLN 3 -5.193 3.432 -0.341 15 HA GLN 3 HA GLN 3 -4.537 4.132 2.280 16 HB2 GLN 3 2HB GLN 3 -3.257 2.348 0.212 17 HB3 GLN 3 1HB GLN 3 -2.393 2.754 1.685 18 HG2 GLN 3 2HG GLN 3 -3.556 0.613 1.836 19 HG3 GLN 3 1HG GLN 3 -4.094 1.758 3.050 20 HE21 GLN 3 1HE2 GLN 3 -6.014 1.170 3.401 21 HE22 GLN 3 2HE2 GLN 3 -7.288 1.180 2.235 22 H LYS 4 H LYS 4 -3.690 6.214 2.461 23 HA LYS 4 HA LYS 4 -1.980 7.256 0.326 24 HB2 LYS 4 2HB LYS 4 -3.359 8.576 2.624 25 HB3 LYS 4 1HB LYS 4 -2.314 9.420 1.485 26 HG2 LYS 4 2HG LYS 4 -3.922 8.724 -0.312 27 HG3 LYS 4 1HG LYS 4 -4.977 8.124 0.974 28 HD2 LYS 4 2HD LYS 4 -3.857 10.861 0.850 29 HD3 LYS 4 1HD LYS 4 -5.453 10.462 0.188 30 HE2 LYS 4 2HE LYS 4 -6.191 9.774 2.433 31 HE3 LYS 4 1HE LYS 4 -4.588 10.092 3.079 32 HZ1 LYS 4 3HZ LYS 4 -6.334 12.167 1.870 33 HZ2 LYS 4 1HZ LYS 4 -4.850 12.402 2.632 34 HZ3 LYS 4 2HZ LYS 4 -6.186 11.882 3.519 35 H TRP 5 H TRP 5 0.018 6.940 0.662 36 HA TRP 5 HA TRP 5 2.045 6.449 1.673 37 HB2 TRP 5 2HB TRP 5 1.665 8.924 2.266 38 HB3 TRP 5 1HB TRP 5 1.084 8.374 3.825 39 HD1 TRP 5 HD TRP 5 4.155 6.440 2.636 40 HE1 TRP 5 1HE TRP 5 6.205 7.278 3.909 41 HE3 TRP 5 3HE TRP 5 2.131 10.580 4.848 42 HZ2 TRP 5 2HZ TRP 5 6.904 9.389 5.616 43 HZ3 TRP 5 3HZ TRP 5 3.566 11.958 6.292 44 HH2 TRP 5 HH TRP 5 5.912 11.367 6.667 45 H MET 6 H MET 6 2.156 6.570 4.770 46 HA MET 6 HA MET 6 1.835 3.789 5.069 47 HB2 MET 6 2HB MET 6 2.384 4.088 7.452 48 HB3 MET 6 1HB MET 6 3.512 4.877 6.365 49 HG2 MET 6 2HG MET 6 2.454 7.034 6.842 50 HG3 MET 6 1HG MET 6 1.324 6.230 7.931 51 HE1 MET 6 3HE MET 6 5.063 7.216 7.275 52 HE2 MET 6 1HE MET 6 5.195 5.467 7.452 53 HE3 MET 6 2HE MET 6 5.877 6.529 8.680 54 H TRP 7 H TRP 7 0.086 2.856 4.873 55 HA TRP 7 HA TRP 7 -2.067 3.231 6.849 56 HB2 TRP 7 2HB TRP 7 -2.391 3.104 3.846 57 HB3 TRP 7 1HB TRP 7 -3.639 2.481 4.906 58 HD1 TRP 7 HD TRP 7 -1.739 5.843 5.216 59 HE1 TRP 7 1HE TRP 7 -3.467 7.737 5.174 60 HE3 TRP 7 3HE TRP 7 -5.949 3.085 4.437 61 HZ2 TRP 7 2HZ TRP 7 -6.230 8.038 4.848 62 HZ3 TRP 7 3HZ TRP 7 -8.100 4.257 4.266 63 HH2 TRP 7 HH TRP 7 -8.225 6.697 4.467 64 H THR 8 H THR 8 -3.557 1.145 6.679 65 HA THR 8 HA THR 8 -1.707 -1.055 6.518 66 HB THR 8 HB THR 8 -3.662 -2.238 7.708 67 HG1 THR 8 1HG THR 8 -5.298 -1.098 8.331 68 HG21 THR 8 3HG2 THR 8 -2.986 -1.330 9.897 69 HG22 THR 8 1HG2 THR 8 -2.243 0.049 9.088 70 HG23 THR 8 2HG2 THR 8 -1.589 -1.570 8.847 71 H CYS 9 H CYS 9 -2.044 -2.814 5.199 72 HA CYS 9 HA CYS 9 -4.213 -2.550 3.270 73 HB2 CYS 9 2HB CYS 9 -2.723 -3.771 1.679 74 HB3 CYS 9 1HB CYS 9 -2.120 -2.188 2.143 75 H ASP 10 H ASP 10 -4.480 -4.867 2.151 76 HA ASP 10 HA ASP 10 -4.475 -6.953 4.192 77 HB2 ASP 10 2HB ASP 10 -6.698 -5.653 4.245 78 HB3 ASP 10 1HB ASP 10 -6.913 -6.177 2.578 79 H SER 11 H SER 11 -5.692 -8.891 2.775 80 HA SER 11 HA SER 11 -3.912 -9.352 0.576 81 HB2 SER 11 2HB SER 11 -6.307 -10.902 1.533 82 HB3 SER 11 1HB SER 11 -5.081 -11.499 0.413 83 HG SER 11 HG SER 11 -4.194 -10.480 2.822 84 H GLU 12 H GLU 12 -7.253 -8.431 1.095 85 HA GLU 12 HA GLU 12 -7.838 -8.468 -1.751 86 HB2 GLU 12 2HB GLU 12 -9.435 -7.394 0.555 87 HB3 GLU 12 1HB GLU 12 -10.030 -7.613 -1.084 88 HG2 GLU 12 2HG GLU 12 -9.732 -10.037 -0.829 89 HG3 GLU 12 1HG GLU 12 -9.163 -9.776 0.821 90 H ARG 13 H ARG 13 -7.694 -6.124 0.872 91 HA ARG 13 HA ARG 13 -7.916 -3.871 -0.828 92 HB2 ARG 13 2HB ARG 13 -8.727 -3.800 1.454 93 HB3 ARG 13 1HB ARG 13 -7.102 -4.064 2.060 94 HG2 ARG 13 2HG ARG 13 -7.499 -1.776 2.337 95 HG3 ARG 13 1HG ARG 13 -6.463 -1.903 0.933 96 HD2 ARG 13 2HD ARG 13 -9.460 -1.602 0.780 97 HD3 ARG 13 1HD ARG 13 -8.345 -0.248 0.753 98 HE ARG 13 HE ARG 13 -8.344 -2.365 -1.301 99 HH11 ARG 13 1HH1 ARG 13 -8.272 1.086 -0.413 100 HH12 ARG 13 2HH1 ARG 13 -8.164 1.599 -2.021 101 HH21 ARG 13 1HH2 ARG 13 -8.103 -1.598 -3.482 102 HH22 ARG 13 2HH2 ARG 13 -8.036 0.071 -3.793 103 H LYS 14 H LYS 14 -6.399 -3.319 -2.119 104 HA LYS 14 HA LYS 14 -3.585 -3.732 -1.476 105 HB2 LYS 14 2HB LYS 14 -4.888 -2.789 -4.041 106 HB3 LYS 14 1HB LYS 14 -3.193 -3.191 -3.830 107 HG2 LYS 14 2HG LYS 14 -5.498 -5.113 -3.595 108 HG3 LYS 14 1HG LYS 14 -4.415 -4.965 -4.978 109 HD2 LYS 14 2HD LYS 14 -2.526 -5.615 -3.552 110 HD3 LYS 14 1HD LYS 14 -3.617 -5.752 -2.173 111 HE2 LYS 14 2HE LYS 14 -3.169 -7.941 -3.123 112 HE3 LYS 14 1HE LYS 14 -4.862 -7.506 -3.330 113 HZ1 LYS 14 3HZ LYS 14 -2.769 -7.235 -5.411 114 HZ2 LYS 14 1HZ LYS 14 -4.402 -6.925 -5.631 115 HZ3 LYS 14 2HZ LYS 14 -3.874 -8.502 -5.345 116 H CYS 15 H CYS 15 -2.142 -1.894 -1.971 117 HA CYS 15 HA CYS 15 -3.252 0.469 -0.766 118 HB2 CYS 15 2HB CYS 15 -0.435 0.085 -1.752 119 HB3 CYS 15 1HB CYS 15 -1.044 1.162 -0.490 120 H CYS 16 H CYS 16 -4.092 2.000 -1.961 121 HA CYS 16 HA CYS 16 -4.144 2.117 -4.737 122 HB2 CYS 16 2HB CYS 16 -4.670 4.263 -2.706 123 HB3 CYS 16 1HB CYS 16 -4.975 4.492 -4.422 124 H GLU 17 H GLU 17 -3.344 3.725 -6.220 125 HA GLU 17 HA GLU 17 -1.778 4.705 -7.379 126 HB2 GLU 17 2HB GLU 17 -0.954 5.464 -4.686 127 HB3 GLU 17 1HB GLU 17 0.157 5.869 -6.010 128 HG2 GLU 17 2HG GLU 17 -1.115 7.827 -5.660 129 HG3 GLU 17 1HG GLU 17 -1.950 7.046 -6.994 130 H GLY 18 H GLY 18 -1.436 2.007 -5.961 131 HA2 GLY 18 2HA GLY 18 -0.050 0.204 -6.353 132 HA3 GLY 18 1HA GLY 18 0.877 1.229 -7.444 133 H MET 19 H MET 19 0.172 1.314 -3.990 134 HA MET 19 HA MET 19 2.999 1.868 -3.527 135 HB2 MET 19 2HB MET 19 0.643 2.049 -1.631 136 HB3 MET 19 1HB MET 19 2.304 2.399 -1.181 137 HG2 MET 19 2HG MET 19 2.332 4.202 -2.879 138 HG3 MET 19 1HG MET 19 0.630 3.879 -3.197 139 HE1 MET 19 3HE MET 19 1.626 6.756 -2.520 140 HE2 MET 19 1HE MET 19 0.452 7.280 -1.312 141 HE3 MET 19 2HE MET 19 -0.081 6.368 -2.721 142 H VAL 20 H VAL 20 3.995 0.794 -1.600 143 HA VAL 20 HA VAL 20 3.835 -2.018 -2.146 144 HB VAL 20 HB VAL 20 5.584 -0.563 -0.163 145 HG11 VAL 20 1HG1 VAL 20 5.452 -2.944 0.297 146 HG12 VAL 20 2HG1 VAL 20 7.052 -2.535 -0.325 147 HG13 VAL 20 3HG1 VAL 20 5.868 -3.311 -1.377 148 HG21 VAL 20 3HG2 VAL 20 6.178 -1.329 -3.025 149 HG22 VAL 20 1HG2 VAL 20 7.346 -0.660 -1.886 150 HG23 VAL 20 2HG2 VAL 20 5.967 0.308 -2.406 151 H CYS 21 H CYS 21 2.473 -3.254 -1.188 152 HA CYS 21 HA CYS 21 1.272 -2.640 1.347 153 HB2 CYS 21 2HB CYS 21 -0.078 -3.749 -0.358 154 HB3 CYS 21 1HB CYS 21 1.071 -5.075 -0.452 155 H ARG 22 H ARG 22 2.029 -3.212 3.235 156 HA ARG 22 HA ARG 22 3.709 -5.509 3.733 157 HB2 ARG 22 2HB ARG 22 5.016 -3.289 2.819 158 HB3 ARG 22 1HB ARG 22 4.868 -2.880 4.520 159 HG2 ARG 22 2HG ARG 22 6.999 -3.909 4.145 160 HG3 ARG 22 1HG ARG 22 5.998 -5.031 5.074 161 HD2 ARG 22 2HD ARG 22 5.441 -6.221 2.971 162 HD3 ARG 22 1HD ARG 22 6.485 -5.109 2.094 163 HE ARG 22 HE ARG 22 7.853 -6.378 4.212 164 HH11 ARG 22 1HH1 ARG 22 6.733 -6.894 0.887 165 HH12 ARG 22 2HH1 ARG 22 7.838 -8.135 0.544 166 HH21 ARG 22 1HH2 ARG 22 9.368 -8.079 3.748 167 HH22 ARG 22 2HH2 ARG 22 9.386 -8.826 2.212 168 H LEU 23 H LEU 23 4.603 -4.068 6.200 169 HA LEU 23 HA LEU 23 2.365 -4.443 7.878 170 HB2 LEU 23 2HB LEU 23 4.777 -2.653 8.330 171 HB3 LEU 23 1HB LEU 23 3.549 -2.921 9.537 172 HG LEU 23 HG LEU 23 4.188 -5.356 9.530 173 HD11 LEU 23 1HD1 LEU 23 6.359 -5.977 8.634 174 HD12 LEU 23 2HD1 LEU 23 6.513 -4.379 7.899 175 HD13 LEU 23 3HD1 LEU 23 5.246 -5.480 7.359 176 HD21 LEU 23 3HD2 LEU 23 4.952 -3.843 11.258 177 HD22 LEU 23 1HD2 LEU 23 6.320 -3.359 10.254 178 HD23 LEU 23 2HD2 LEU 23 6.210 -5.011 10.858 179 H TRP 24 H TRP 24 3.702 -1.609 6.383 180 HA TRP 24 HA TRP 24 1.066 -0.382 6.389 181 HB2 TRP 24 2HB TRP 24 3.700 0.895 7.093 182 HB3 TRP 24 1HB TRP 24 2.404 1.864 6.423 183 HD1 TRP 24 HD TRP 24 0.170 2.075 7.949 184 HE1 TRP 24 1HE TRP 24 -0.110 1.988 10.510 185 HE3 TRP 24 3HE TRP 24 4.575 -0.105 9.088 186 HZ2 TRP 24 2HZ TRP 24 1.412 1.084 12.749 187 HZ3 TRP 24 3HZ TRP 24 5.130 -0.562 11.467 188 HH2 TRP 24 HH TRP 24 3.569 0.032 13.245 189 H CYS 25 H CYS 25 0.571 0.553 4.503 190 HA CYS 25 HA CYS 25 2.077 -0.026 2.136 191 HB2 CYS 25 2HB CYS 25 -0.122 2.004 2.572 192 HB3 CYS 25 1HB CYS 25 0.452 1.404 1.025 193 H LYS 26 H LYS 26 3.645 1.223 1.269 194 HA LYS 26 HA LYS 26 3.604 4.047 1.868 195 HB2 LYS 26 2HB LYS 26 6.107 2.383 2.189 196 HB3 LYS 26 1HB LYS 26 6.083 4.138 2.159 197 HG2 LYS 26 2HG LYS 26 4.475 3.864 4.202 198 HG3 LYS 26 1HG LYS 26 5.170 2.248 4.293 199 HD2 LYS 26 2HD LYS 26 6.637 4.884 4.450 200 HD3 LYS 26 1HD LYS 26 6.412 3.715 5.745 201 HE2 LYS 26 2HE LYS 26 7.948 3.251 3.208 202 HE3 LYS 26 1HE LYS 26 8.678 3.662 4.756 203 HZ1 LYS 26 3HZ LYS 26 7.127 1.188 4.163 204 HZ2 LYS 26 1HZ LYS 26 7.799 1.564 5.663 205 HZ3 LYS 26 2HZ LYS 26 8.772 1.264 4.322 206 H LYS 27 H LYS 27 4.981 5.242 0.393 207 HA LYS 27 HA LYS 27 4.820 4.010 -2.238 208 HB2 LYS 27 2HB LYS 27 4.997 6.363 -3.056 209 HB3 LYS 27 1HB LYS 27 3.590 6.067 -2.048 210 HG2 LYS 27 2HG LYS 27 4.761 7.101 -0.147 211 HG3 LYS 27 1HG LYS 27 6.137 7.437 -1.203 212 HD2 LYS 27 2HD LYS 27 4.714 8.807 -2.629 213 HD3 LYS 27 1HD LYS 27 3.326 8.448 -1.603 214 HE2 LYS 27 2HE LYS 27 4.426 9.543 0.284 215 HE3 LYS 27 1HE LYS 27 5.827 9.886 -0.732 216 HZ1 LYS 27 3HZ LYS 27 4.457 11.270 -2.126 217 HZ2 LYS 27 1HZ LYS 27 4.321 11.779 -0.518 218 HZ3 LYS 27 2HZ LYS 27 3.084 10.885 -1.235 219 H LYS 28 H LYS 28 6.655 5.169 -3.711 220 HA LYS 28 HA LYS 28 9.087 4.292 -2.391 221 HB2 LYS 28 2HB LYS 28 8.585 4.843 -5.310 222 HB3 LYS 28 1HB LYS 28 10.033 4.126 -4.599 223 HG2 LYS 28 2HG LYS 28 8.789 2.185 -3.880 224 HG3 LYS 28 1HG LYS 28 7.281 2.906 -4.434 225 HD2 LYS 28 2HD LYS 28 8.124 2.846 -6.741 226 HD3 LYS 28 1HD LYS 28 9.613 2.090 -6.166 227 HE2 LYS 28 2HE LYS 28 8.294 0.205 -5.284 228 HE3 LYS 28 1HE LYS 28 6.827 0.964 -5.884 229 HZ1 LYS 28 3HZ LYS 28 9.087 0.027 -7.572 230 HZ2 LYS 28 1HZ LYS 28 7.666 0.737 -8.133 231 HZ3 LYS 28 2HZ LYS 28 7.605 -0.750 -7.369 232 H LEU 29 H LEU 29 9.347 6.051 -1.186 233 HA LEU 29 HA LEU 29 9.939 8.617 -2.498 234 HB2 LEU 29 2HB LEU 29 8.322 8.425 -0.526 235 HB3 LEU 29 1HB LEU 29 9.690 8.001 0.467 236 HG LEU 29 HG LEU 29 9.459 10.673 -0.942 237 HD11 LEU 29 1HD1 LEU 29 8.688 11.561 1.198 238 HD12 LEU 29 2HD1 LEU 29 8.613 9.921 1.847 239 HD13 LEU 29 3HD1 LEU 29 7.551 10.396 0.523 240 HD21 LEU 29 3HD2 LEU 29 11.062 11.402 0.753 241 HD22 LEU 29 1HD2 LEU 29 11.713 10.058 -0.185 242 HD23 LEU 29 2HD2 LEU 29 11.089 9.776 1.441 243 H TRP 30 H TRP 30 11.246 6.083 -0.508 244 HA TRP 30 HA TRP 30 13.934 6.924 -1.252 245 HB2 TRP 30 2HB TRP 30 14.776 6.130 0.995 246 HB3 TRP 30 1HB TRP 30 13.775 7.564 1.074 247 HD1 TRP 30 HD TRP 30 11.696 7.474 2.534 248 HE1 TRP 30 1HE TRP 30 10.657 5.731 4.140 249 HE3 TRP 30 3HE TRP 30 14.481 3.399 1.229 250 HZ2 TRP 30 2HZ TRP 30 10.989 2.999 4.758 251 HZ3 TRP 30 3HZ TRP 30 14.055 1.261 2.376 252 HH2 TRP 30 HH TRP 30 12.351 1.075 4.097 Start of MODEL 19 1 H1 TYR 1 H TYR 1 -10.053 2.953 2.885 2 HA TYR 1 HA TYR 1 -11.993 2.941 1.179 3 HB2 TYR 1 2HB TYR 1 -11.124 5.843 1.133 4 HB3 TYR 1 1HB TYR 1 -12.390 5.104 0.169 5 HD1 TYR 1 2HD TYR 1 -14.571 4.550 1.219 6 HD2 TYR 1 1HD TYR 1 -11.514 6.574 3.371 7 HE1 TYR 1 2HE TYR 1 -16.214 5.252 2.891 8 HE2 TYR 1 1HE TYR 1 -13.142 7.282 5.044 9 HH TYR 1 HH TYR 1 -15.553 7.644 5.205 10 H CYS 2 H CYS 2 -9.182 4.959 1.489 11 HA CYS 2 HA CYS 2 -7.757 3.488 -0.542 12 HB2 CYS 2 2HB CYS 2 -8.754 5.274 -1.813 13 HB3 CYS 2 1HB CYS 2 -8.261 6.458 -0.595 14 H GLN 3 H GLN 3 -5.626 3.780 -0.310 15 HA GLN 3 HA GLN 3 -4.834 4.271 2.460 16 HB2 GLN 3 2HB GLN 3 -3.463 2.864 0.150 17 HB3 GLN 3 1HB GLN 3 -2.654 3.231 1.663 18 HG2 GLN 3 2HG GLN 3 -3.604 0.860 1.274 19 HG3 GLN 3 1HG GLN 3 -3.819 1.573 2.848 20 HE21 GLN 3 1HE2 GLN 3 -5.827 2.084 3.497 21 HE22 GLN 3 2HE2 GLN 3 -7.276 1.574 2.731 22 H LYS 4 H LYS 4 -4.306 6.359 2.849 23 HA LYS 4 HA LYS 4 -2.901 7.896 0.774 24 HB2 LYS 4 2HB LYS 4 -3.948 8.684 3.508 25 HB3 LYS 4 1HB LYS 4 -3.048 9.759 2.464 26 HG2 LYS 4 2HG LYS 4 -5.363 10.307 2.366 27 HG3 LYS 4 1HG LYS 4 -4.892 9.617 0.817 28 HD2 LYS 4 2HD LYS 4 -5.952 7.530 1.400 29 HD3 LYS 4 1HD LYS 4 -6.289 8.118 3.026 30 HE2 LYS 4 2HE LYS 4 -8.265 8.218 1.595 31 HE3 LYS 4 1HE LYS 4 -7.763 9.813 2.143 32 HZ1 LYS 4 3HZ LYS 4 -8.378 9.800 -0.213 33 HZ2 LYS 4 1HZ LYS 4 -7.161 8.690 -0.561 34 HZ3 LYS 4 2HZ LYS 4 -6.766 10.219 -0.012 35 H TRP 5 H TRP 5 -0.825 7.606 0.724 36 HA TRP 5 HA TRP 5 1.256 6.841 1.312 37 HB2 TRP 5 2HB TRP 5 1.202 9.221 2.190 38 HB3 TRP 5 1HB TRP 5 0.766 8.573 3.763 39 HD1 TRP 5 HD TRP 5 3.440 6.782 1.679 40 HE1 TRP 5 1HE TRP 5 5.713 7.042 2.853 41 HE3 TRP 5 3HE TRP 5 2.103 10.098 5.302 42 HZ2 TRP 5 2HZ TRP 5 6.795 8.450 5.016 43 HZ3 TRP 5 3HZ TRP 5 3.827 10.855 6.899 44 HH2 TRP 5 HH TRP 5 6.119 10.047 6.752 45 H MET 6 H MET 6 1.819 6.667 4.378 46 HA MET 6 HA MET 6 1.651 3.863 4.417 47 HB2 MET 6 2HB MET 6 2.535 4.004 6.732 48 HB3 MET 6 1HB MET 6 3.482 4.884 5.545 49 HG2 MET 6 2HG MET 6 2.484 6.973 6.322 50 HG3 MET 6 1HG MET 6 1.528 6.071 7.500 51 HE1 MET 6 3HE MET 6 3.386 8.517 8.279 52 HE2 MET 6 1HE MET 6 4.155 7.891 9.737 53 HE3 MET 6 2HE MET 6 2.440 7.593 9.447 54 H TRP 7 H TRP 7 -0.129 2.909 4.391 55 HA TRP 7 HA TRP 7 -1.874 3.022 6.758 56 HB2 TRP 7 2HB TRP 7 -2.763 3.055 3.866 57 HB3 TRP 7 1HB TRP 7 -3.791 2.356 5.102 58 HD1 TRP 7 HD TRP 7 -1.879 5.703 5.340 59 HE1 TRP 7 1HE TRP 7 -3.582 7.608 5.616 60 HE3 TRP 7 3HE TRP 7 -6.154 3.003 4.936 61 HZ2 TRP 7 2HZ TRP 7 -6.365 7.921 5.666 62 HZ3 TRP 7 3HZ TRP 7 -8.324 4.183 5.102 63 HH2 TRP 7 HH TRP 7 -8.406 6.603 5.460 64 H THR 8 H THR 8 -3.229 0.899 6.808 65 HA THR 8 HA THR 8 -1.339 -1.201 6.368 66 HB THR 8 HB THR 8 -3.124 -2.518 7.600 67 HG1 THR 8 1HG THR 8 -4.729 -1.403 8.560 68 HG21 THR 8 3HG2 THR 8 -1.097 -1.664 8.675 69 HG22 THR 8 1HG2 THR 8 -2.480 -1.564 9.764 70 HG23 THR 8 2HG2 THR 8 -1.891 -0.114 8.949 71 H CYS 9 H CYS 9 -1.633 -2.972 5.060 72 HA CYS 9 HA CYS 9 -3.821 -2.757 3.149 73 HB2 CYS 9 2HB CYS 9 -2.350 -4.141 1.684 74 HB3 CYS 9 1HB CYS 9 -1.702 -2.552 2.074 75 H ASP 10 H ASP 10 -4.263 -4.998 2.153 76 HA ASP 10 HA ASP 10 -4.039 -7.252 3.939 77 HB2 ASP 10 2HB ASP 10 -6.733 -6.168 2.965 78 HB3 ASP 10 1HB ASP 10 -6.475 -7.771 3.617 79 H SER 11 H SER 11 -5.636 -8.964 2.424 80 HA SER 11 HA SER 11 -4.096 -9.153 0.044 81 HB2 SER 11 2HB SER 11 -4.813 -11.172 1.240 82 HB3 SER 11 1HB SER 11 -6.503 -10.745 0.996 83 HG SER 11 HG SER 11 -6.404 -11.318 -0.995 84 H GLU 12 H GLU 12 -7.485 -8.413 0.769 85 HA GLU 12 HA GLU 12 -7.963 -7.721 -2.003 86 HB2 GLU 12 2HB GLU 12 -9.790 -7.617 0.399 87 HB3 GLU 12 1HB GLU 12 -10.271 -7.058 -1.191 88 HG2 GLU 12 2HG GLU 12 -11.166 -9.233 -0.839 89 HG3 GLU 12 1HG GLU 12 -9.890 -9.357 -2.043 90 H ARG 13 H ARG 13 -7.236 -6.169 0.963 91 HA ARG 13 HA ARG 13 -7.872 -3.540 -0.021 92 HB2 ARG 13 2HB ARG 13 -7.943 -4.013 2.418 93 HB3 ARG 13 1HB ARG 13 -6.206 -4.311 2.378 94 HG2 ARG 13 2HG ARG 13 -6.090 -2.154 2.991 95 HG3 ARG 13 1HG ARG 13 -6.240 -1.904 1.267 96 HD2 ARG 13 2HD ARG 13 -8.450 -1.747 3.303 97 HD3 ARG 13 1HD ARG 13 -7.738 -0.423 2.394 98 HE ARG 13 HE ARG 13 -9.435 -2.548 1.299 99 HH11 ARG 13 1HH1 ARG 13 -7.899 0.562 0.736 100 HH12 ARG 13 2HH1 ARG 13 -9.183 1.205 -0.195 101 HH21 ARG 13 1HH2 ARG 13 -11.153 -1.737 -0.046 102 HH22 ARG 13 2HH2 ARG 13 -11.102 -0.149 -0.668 103 H LYS 14 H LYS 14 -6.738 -3.089 -1.724 104 HA LYS 14 HA LYS 14 -3.849 -3.459 -1.701 105 HB2 LYS 14 2HB LYS 14 -4.026 -2.835 -4.140 106 HB3 LYS 14 1HB LYS 14 -4.794 -4.350 -3.696 107 HG2 LYS 14 2HG LYS 14 -6.979 -3.250 -3.693 108 HG3 LYS 14 1HG LYS 14 -6.208 -1.722 -4.118 109 HD2 LYS 14 2HD LYS 14 -6.048 -4.218 -5.783 110 HD3 LYS 14 1HD LYS 14 -7.251 -2.956 -6.040 111 HE2 LYS 14 2HE LYS 14 -4.257 -2.623 -6.177 112 HE3 LYS 14 1HE LYS 14 -5.338 -2.716 -7.557 113 HZ1 LYS 14 3HZ LYS 14 -4.825 -0.409 -7.079 114 HZ2 LYS 14 1HZ LYS 14 -5.384 -0.562 -5.491 115 HZ3 LYS 14 2HZ LYS 14 -6.440 -0.712 -6.785 116 H CYS 15 H CYS 15 -2.482 -1.736 -1.976 117 HA CYS 15 HA CYS 15 -3.635 0.695 -0.952 118 HB2 CYS 15 2HB CYS 15 -0.762 -0.147 -1.253 119 HB3 CYS 15 1HB CYS 15 -1.322 1.296 -0.405 120 H CYS 16 H CYS 16 -3.914 2.430 -1.992 121 HA CYS 16 HA CYS 16 -4.004 2.731 -4.695 122 HB2 CYS 16 2HB CYS 16 -3.603 4.905 -2.652 123 HB3 CYS 16 1HB CYS 16 -4.358 5.072 -4.233 124 H GLU 17 H GLU 17 -2.809 4.031 -6.150 125 HA GLU 17 HA GLU 17 -1.040 4.774 -7.271 126 HB2 GLU 17 2HB GLU 17 -0.159 5.192 -4.522 127 HB3 GLU 17 1HB GLU 17 0.931 5.629 -5.854 128 HG2 GLU 17 2HG GLU 17 -1.822 6.710 -5.188 129 HG3 GLU 17 1HG GLU 17 -0.295 7.581 -5.058 130 H GLY 18 H GLY 18 -1.107 1.977 -5.913 131 HA2 GLY 18 2HA GLY 18 0.112 0.045 -6.297 132 HA3 GLY 18 1HA GLY 18 1.172 0.987 -7.338 133 H MET 19 H MET 19 0.335 1.034 -3.932 134 HA MET 19 HA MET 19 3.156 1.408 -3.264 135 HB2 MET 19 2HB MET 19 0.671 1.466 -1.543 136 HB3 MET 19 1HB MET 19 2.293 1.729 -0.928 137 HG2 MET 19 2HG MET 19 2.488 3.709 -2.368 138 HG3 MET 19 1HG MET 19 0.849 3.424 -2.946 139 HE1 MET 19 3HE MET 19 1.755 6.205 -1.776 140 HE2 MET 19 1HE MET 19 0.376 6.595 -0.748 141 HE3 MET 19 2HE MET 19 0.115 5.855 -2.326 142 H VAL 20 H VAL 20 4.174 0.054 -1.692 143 HA VAL 20 HA VAL 20 3.660 -2.713 -2.294 144 HB VAL 20 HB VAL 20 5.742 -1.522 -0.435 145 HG11 VAL 20 1HG1 VAL 20 6.970 -3.615 -0.775 146 HG12 VAL 20 2HG1 VAL 20 5.643 -4.231 -1.760 147 HG13 VAL 20 3HG1 VAL 20 5.389 -3.905 -0.045 148 HG21 VAL 20 3HG2 VAL 20 7.301 -1.741 -2.323 149 HG22 VAL 20 1HG2 VAL 20 5.991 -0.614 -2.678 150 HG23 VAL 20 2HG2 VAL 20 5.961 -2.243 -3.354 151 H CYS 21 H CYS 21 2.735 -4.198 -1.014 152 HA CYS 21 HA CYS 21 1.362 -3.329 1.363 153 HB2 CYS 21 2HB CYS 21 0.439 -4.995 -0.356 154 HB3 CYS 21 1HB CYS 21 1.695 -6.066 0.280 155 H ARG 22 H ARG 22 2.166 -3.474 3.325 156 HA ARG 22 HA ARG 22 4.093 -5.432 4.157 157 HB2 ARG 22 2HB ARG 22 4.516 -2.590 3.652 158 HB3 ARG 22 1HB ARG 22 5.315 -3.211 5.102 159 HG2 ARG 22 2HG ARG 22 5.661 -3.986 2.217 160 HG3 ARG 22 1HG ARG 22 6.846 -3.113 3.198 161 HD2 ARG 22 2HD ARG 22 6.949 -5.163 4.661 162 HD3 ARG 22 1HD ARG 22 5.957 -5.985 3.459 163 HE ARG 22 HE ARG 22 8.309 -4.761 2.387 164 HH11 ARG 22 1HH1 ARG 22 6.960 -7.709 3.766 165 HH12 ARG 22 2HH1 ARG 22 8.235 -8.721 3.270 166 HH21 ARG 22 1HH2 ARG 22 10.104 -6.155 1.695 167 HH22 ARG 22 2HH2 ARG 22 10.072 -7.799 2.078 168 H LEU 23 H LEU 23 4.654 -3.900 6.505 169 HA LEU 23 HA LEU 23 2.305 -4.139 8.064 170 HB2 LEU 23 2HB LEU 23 4.728 -2.389 8.549 171 HB3 LEU 23 1HB LEU 23 3.482 -2.707 9.734 172 HG LEU 23 HG LEU 23 5.358 -4.766 8.568 173 HD11 LEU 23 1HD1 LEU 23 5.269 -3.470 11.283 174 HD12 LEU 23 2HD1 LEU 23 6.485 -3.195 10.036 175 HD13 LEU 23 3HD1 LEU 23 6.342 -4.780 10.796 176 HD21 LEU 23 3HD2 LEU 23 4.442 -6.232 10.325 177 HD22 LEU 23 1HD2 LEU 23 3.205 -5.749 9.163 178 HD23 LEU 23 2HD2 LEU 23 3.277 -4.980 10.746 179 H TRP 24 H TRP 24 3.805 -1.455 6.382 180 HA TRP 24 HA TRP 24 1.218 -0.182 6.151 181 HB2 TRP 24 2HB TRP 24 3.774 1.131 7.045 182 HB3 TRP 24 1HB TRP 24 2.534 2.054 6.221 183 HD1 TRP 24 HD TRP 24 0.183 2.303 7.509 184 HE1 TRP 24 1HE TRP 24 -0.356 2.291 10.033 185 HE3 TRP 24 3HE TRP 24 4.455 0.198 9.146 186 HZ2 TRP 24 2HZ TRP 24 0.941 1.491 12.437 187 HZ3 TRP 24 3HZ TRP 24 4.783 -0.168 11.586 188 HH2 TRP 24 HH TRP 24 3.057 0.472 13.179 189 H CYS 25 H CYS 25 0.838 0.508 4.182 190 HA CYS 25 HA CYS 25 2.762 -0.025 2.112 191 HB2 CYS 25 2HB CYS 25 0.028 1.232 2.036 192 HB3 CYS 25 1HB CYS 25 1.022 0.918 0.621 193 H LYS 26 H LYS 26 4.208 1.306 1.562 194 HA LYS 26 HA LYS 26 3.702 4.182 1.724 195 HB2 LYS 26 2HB LYS 26 6.269 2.632 2.127 196 HB3 LYS 26 1HB LYS 26 6.205 4.370 1.884 197 HG2 LYS 26 2HG LYS 26 5.022 4.684 3.918 198 HG3 LYS 26 1HG LYS 26 4.796 2.955 4.123 199 HD2 LYS 26 2HD LYS 26 6.600 3.837 5.567 200 HD3 LYS 26 1HD LYS 26 7.177 2.634 4.416 201 HE2 LYS 26 2HE LYS 26 8.046 4.415 2.974 202 HE3 LYS 26 1HE LYS 26 7.424 5.629 4.092 203 HZ1 LYS 26 3HZ LYS 26 9.425 3.577 4.841 204 HZ2 LYS 26 1HZ LYS 26 8.934 4.896 5.748 205 HZ3 LYS 26 2HZ LYS 26 9.844 5.127 4.345 206 H LYS 27 H LYS 27 5.049 5.293 0.006 207 HA LYS 27 HA LYS 27 4.447 3.958 -2.432 208 HB2 LYS 27 2HB LYS 27 5.267 5.965 -3.559 209 HB3 LYS 27 1HB LYS 27 4.120 6.348 -2.284 210 HG2 LYS 27 2HG LYS 27 5.885 7.103 -0.842 211 HG3 LYS 27 1HG LYS 27 7.112 6.550 -1.983 212 HD2 LYS 27 2HD LYS 27 6.827 8.951 -2.179 213 HD3 LYS 27 1HD LYS 27 6.263 8.150 -3.643 214 HE2 LYS 27 2HE LYS 27 3.933 8.306 -2.757 215 HE3 LYS 27 1HE LYS 27 4.562 9.230 -1.399 216 HZ1 LYS 27 3HZ LYS 27 5.365 10.887 -2.975 217 HZ2 LYS 27 1HZ LYS 27 3.707 10.689 -3.101 218 HZ3 LYS 27 2HZ LYS 27 4.706 10.014 -4.258 219 H LYS 28 H LYS 28 5.956 3.712 -4.151 220 HA LYS 28 HA LYS 28 8.323 2.354 -3.240 221 HB2 LYS 28 2HB LYS 28 6.907 1.457 -5.023 222 HB3 LYS 28 1HB LYS 28 7.257 2.882 -6.000 223 HG2 LYS 28 2HG LYS 28 9.608 2.223 -6.087 224 HG3 LYS 28 1HG LYS 28 9.239 0.791 -5.128 225 HD2 LYS 28 2HD LYS 28 7.681 0.042 -6.869 226 HD3 LYS 28 1HD LYS 28 8.097 1.459 -7.834 227 HE2 LYS 28 2HE LYS 28 10.435 0.694 -7.903 228 HE3 LYS 28 1HE LYS 28 9.977 -0.738 -6.984 229 HZ1 LYS 28 3HZ LYS 28 10.069 -1.212 -9.344 230 HZ2 LYS 28 1HZ LYS 28 8.937 -0.016 -9.668 231 HZ3 LYS 28 2HZ LYS 28 8.500 -1.374 -8.790 232 H LEU 29 H LEU 29 10.238 3.221 -3.173 233 HA LEU 29 HA LEU 29 10.585 5.898 -4.304 234 HB2 LEU 29 2HB LEU 29 12.014 4.585 -2.018 235 HB3 LEU 29 1HB LEU 29 12.677 5.982 -2.826 236 HG LEU 29 HG LEU 29 10.529 7.193 -2.202 237 HD11 LEU 29 1HD1 LEU 29 9.306 6.364 -0.294 238 HD12 LEU 29 2HD1 LEU 29 10.240 4.870 -0.337 239 HD13 LEU 29 3HD1 LEU 29 9.161 5.271 -1.674 240 HD21 LEU 29 3HD2 LEU 29 11.327 7.659 0.058 241 HD22 LEU 29 1HD2 LEU 29 12.641 7.623 -1.117 242 HD23 LEU 29 2HD2 LEU 29 12.387 6.255 -0.035 243 H TRP 30 H TRP 30 12.296 2.825 -4.067 244 HA TRP 30 HA TRP 30 14.254 3.848 -5.977 245 HB2 TRP 30 2HB TRP 30 15.141 2.662 -4.025 246 HB3 TRP 30 1HB TRP 30 14.193 1.240 -4.443 247 HD1 TRP 30 HD TRP 30 15.440 -0.529 -5.791 248 HE1 TRP 30 1HE TRP 30 17.612 -0.596 -7.217 249 HE3 TRP 30 3HE TRP 30 16.670 4.422 -5.654 250 HZ2 TRP 30 2HZ TRP 30 19.557 1.211 -8.145 251 HZ3 TRP 30 3HZ TRP 30 18.690 5.174 -6.833 252 HH2 TRP 30 HH TRP 30 20.102 3.598 -8.051 Start of MODEL 20 1 H1 TYR 1 H TYR 1 -9.179 4.763 3.400 2 HA TYR 1 HA TYR 1 -10.410 2.423 3.287 3 HB2 TYR 1 2HB TYR 1 -11.743 4.218 1.240 4 HB3 TYR 1 1HB TYR 1 -12.011 2.488 1.443 5 HD1 TYR 1 1HD TYR 1 -12.922 1.716 3.720 6 HD2 TYR 1 2HD TYR 1 -13.088 5.739 2.384 7 HE1 TYR 1 1HE TYR 1 -14.696 2.169 5.337 8 HE2 TYR 1 2HE TYR 1 -14.866 6.210 3.998 9 HH TYR 1 HH TYR 1 -16.600 4.927 5.236 10 H CYS 2 H CYS 2 -9.209 5.056 1.448 11 HA CYS 2 HA CYS 2 -7.652 3.284 -0.256 12 HB2 CYS 2 2HB CYS 2 -8.724 5.107 -1.379 13 HB3 CYS 2 1HB CYS 2 -8.064 6.260 -0.206 14 H GLN 3 H GLN 3 -5.485 3.434 -0.221 15 HA GLN 3 HA GLN 3 -4.471 3.930 2.455 16 HB2 GLN 3 2HB GLN 3 -3.175 2.491 0.118 17 HB3 GLN 3 1HB GLN 3 -2.372 2.810 1.642 18 HG2 GLN 3 2HG GLN 3 -3.225 0.484 1.430 19 HG3 GLN 3 1HG GLN 3 -3.838 1.349 2.829 20 HE21 GLN 3 1HE2 GLN 3 -5.968 1.753 2.991 21 HE22 GLN 3 2HE2 GLN 3 -7.157 1.180 1.886 22 H LYS 4 H LYS 4 -4.283 6.063 2.544 23 HA LYS 4 HA LYS 4 -2.717 7.475 0.538 24 HB2 LYS 4 2HB LYS 4 -4.250 8.353 2.957 25 HB3 LYS 4 1HB LYS 4 -3.327 9.456 1.937 26 HG2 LYS 4 2HG LYS 4 -4.757 8.880 0.042 27 HG3 LYS 4 1HG LYS 4 -5.655 7.759 1.075 28 HD2 LYS 4 2HD LYS 4 -5.274 10.608 1.735 29 HD3 LYS 4 1HD LYS 4 -6.639 10.082 0.729 30 HE2 LYS 4 2HE LYS 4 -7.383 8.600 2.568 31 HE3 LYS 4 1HE LYS 4 -6.026 9.122 3.555 32 HZ1 LYS 4 3HZ LYS 4 -8.211 10.893 2.592 33 HZ2 LYS 4 1HZ LYS 4 -6.935 11.336 3.599 34 HZ3 LYS 4 2HZ LYS 4 -8.079 10.243 4.146 35 H TRP 5 H TRP 5 -0.746 7.487 0.778 36 HA TRP 5 HA TRP 5 1.364 6.927 1.575 37 HB2 TRP 5 2HB TRP 5 0.574 9.255 2.732 38 HB3 TRP 5 1HB TRP 5 0.894 8.287 4.169 39 HD1 TRP 5 HD TRP 5 3.542 6.899 3.804 40 HE1 TRP 5 1HE TRP 5 5.713 8.116 3.181 41 HE3 TRP 5 3HE TRP 5 1.535 11.143 1.787 42 HZ2 TRP 5 2HZ TRP 5 6.477 10.557 1.982 43 HZ3 TRP 5 3HZ TRP 5 3.049 12.869 0.925 44 HH2 TRP 5 HH TRP 5 5.462 12.584 1.023 45 H MET 6 H MET 6 1.742 6.803 4.650 46 HA MET 6 HA MET 6 1.705 3.989 4.779 47 HB2 MET 6 2HB MET 6 2.419 4.186 7.124 48 HB3 MET 6 1HB MET 6 3.353 5.222 6.062 49 HG2 MET 6 2HG MET 6 2.029 7.143 6.820 50 HG3 MET 6 1HG MET 6 1.121 6.080 7.887 51 HE1 MET 6 3HE MET 6 2.580 8.720 8.878 52 HE2 MET 6 1HE MET 6 3.303 8.151 10.383 53 HE3 MET 6 2HE MET 6 1.672 7.646 9.943 54 H TRP 7 H TRP 7 0.028 2.883 4.652 55 HA TRP 7 HA TRP 7 -2.009 2.992 6.766 56 HB2 TRP 7 2HB TRP 7 -2.483 2.991 3.800 57 HB3 TRP 7 1HB TRP 7 -3.612 2.169 4.859 58 HD1 TRP 7 HD TRP 7 -2.003 5.684 5.125 59 HE1 TRP 7 1HE TRP 7 -3.881 7.388 5.422 60 HE3 TRP 7 3HE TRP 7 -5.927 2.521 4.858 61 HZ2 TRP 7 2HZ TRP 7 -6.688 7.396 5.519 62 HZ3 TRP 7 3HZ TRP 7 -8.217 3.448 5.058 63 HH2 TRP 7 HH TRP 7 -8.555 5.865 5.377 64 H THR 8 H THR 8 -3.352 0.836 6.558 65 HA THR 8 HA THR 8 -1.369 -1.252 6.348 66 HB THR 8 HB THR 8 -3.230 -2.592 7.443 67 HG1 THR 8 1HG THR 8 -4.338 -0.062 8.043 68 HG21 THR 8 3HG2 THR 8 -2.848 -1.592 9.664 69 HG22 THR 8 1HG2 THR 8 -2.219 -0.137 8.891 70 HG23 THR 8 2HG2 THR 8 -1.355 -1.665 8.727 71 H CYS 9 H CYS 9 -1.951 -3.253 5.227 72 HA CYS 9 HA CYS 9 -3.877 -2.808 3.078 73 HB2 CYS 9 2HB CYS 9 -2.287 -4.198 1.678 74 HB3 CYS 9 1HB CYS 9 -1.756 -2.563 2.062 75 H ASP 10 H ASP 10 -4.742 -4.781 2.189 76 HA ASP 10 HA ASP 10 -4.573 -7.022 4.030 77 HB2 ASP 10 2HB ASP 10 -7.142 -5.791 2.988 78 HB3 ASP 10 1HB ASP 10 -7.049 -7.431 3.601 79 H SER 11 H SER 11 -6.081 -8.829 2.813 80 HA SER 11 HA SER 11 -4.582 -9.568 0.583 81 HB2 SER 11 2HB SER 11 -6.473 -11.285 0.390 82 HB3 SER 11 1HB SER 11 -5.569 -11.254 1.904 83 HG SER 11 HG SER 11 -7.902 -11.333 2.050 84 H GLU 12 H GLU 12 -7.846 -8.278 0.904 85 HA GLU 12 HA GLU 12 -8.123 -7.997 -1.960 86 HB2 GLU 12 2HB GLU 12 -9.960 -7.343 0.323 87 HB3 GLU 12 1HB GLU 12 -10.389 -7.145 -1.365 88 HG2 GLU 12 2HG GLU 12 -9.679 -9.741 0.006 89 HG3 GLU 12 1HG GLU 12 -11.298 -9.218 -0.458 90 H ARG 13 H ARG 13 -7.330 -6.096 0.785 91 HA ARG 13 HA ARG 13 -7.917 -3.592 -0.533 92 HB2 ARG 13 2HB ARG 13 -8.250 -3.925 1.930 93 HB3 ARG 13 1HB ARG 13 -6.506 -4.042 2.087 94 HG2 ARG 13 2HG ARG 13 -7.180 -1.827 2.689 95 HG3 ARG 13 1HG ARG 13 -6.292 -1.774 1.171 96 HD2 ARG 13 2HD ARG 13 -8.299 -0.331 1.172 97 HD3 ARG 13 1HD ARG 13 -8.335 -1.558 -0.088 98 HE ARG 13 HE ARG 13 -9.663 -2.754 1.916 99 HH11 ARG 13 1HH1 ARG 13 -10.078 0.456 0.496 100 HH12 ARG 13 2HH1 ARG 13 -11.762 0.482 0.738 101 HH21 ARG 13 1HH2 ARG 13 -11.879 -2.696 2.296 102 HH22 ARG 13 2HH2 ARG 13 -12.828 -1.344 1.860 103 H LYS 14 H LYS 14 -6.563 -2.896 -1.990 104 HA LYS 14 HA LYS 14 -3.749 -3.453 -1.603 105 HB2 LYS 14 2HB LYS 14 -3.590 -3.077 -4.174 106 HB3 LYS 14 1HB LYS 14 -4.165 -4.602 -3.525 107 HG2 LYS 14 2HG LYS 14 -5.545 -4.088 -5.369 108 HG3 LYS 14 1HG LYS 14 -6.493 -3.793 -3.919 109 HD2 LYS 14 2HD LYS 14 -6.930 -2.042 -5.509 110 HD3 LYS 14 1HD LYS 14 -6.001 -1.373 -4.168 111 HE2 LYS 14 2HE LYS 14 -3.976 -1.421 -5.484 112 HE3 LYS 14 1HE LYS 14 -4.802 -2.268 -6.791 113 HZ1 LYS 14 3HZ LYS 14 -6.205 -0.294 -7.088 114 HZ2 LYS 14 1HZ LYS 14 -4.583 0.082 -7.294 115 HZ3 LYS 14 2HZ LYS 14 -5.365 0.509 -5.880 116 H CYS 15 H CYS 15 -2.242 -2.011 -1.704 117 HA CYS 15 HA CYS 15 -2.880 0.534 -0.706 118 HB2 CYS 15 2HB CYS 15 -0.243 -0.227 -1.928 119 HB3 CYS 15 1HB CYS 15 -0.552 0.876 -0.594 120 H CYS 16 H CYS 16 -3.540 2.222 -1.708 121 HA CYS 16 HA CYS 16 -3.892 2.602 -4.404 122 HB2 CYS 16 2HB CYS 16 -3.521 4.711 -2.285 123 HB3 CYS 16 1HB CYS 16 -4.252 4.964 -3.862 124 H GLU 17 H GLU 17 -2.881 3.780 -5.957 125 HA GLU 17 HA GLU 17 -1.340 4.754 -7.198 126 HB2 GLU 17 2HB GLU 17 -1.152 6.285 -5.129 127 HB3 GLU 17 1HB GLU 17 0.295 5.377 -4.732 128 HG2 GLU 17 2HG GLU 17 0.896 7.414 -5.869 129 HG3 GLU 17 1HG GLU 17 1.256 6.025 -6.900 130 H GLY 18 H GLY 18 -1.236 1.960 -6.152 131 HA2 GLY 18 2HA GLY 18 -0.011 0.074 -6.626 132 HA3 GLY 18 1HA GLY 18 0.958 1.081 -7.692 133 H MET 19 H MET 19 0.470 1.151 -4.216 134 HA MET 19 HA MET 19 3.375 1.261 -3.879 135 HB2 MET 19 2HB MET 19 1.132 1.821 -1.941 136 HB3 MET 19 1HB MET 19 2.837 1.967 -1.541 137 HG2 MET 19 2HG MET 19 1.288 3.567 -3.573 138 HG3 MET 19 1HG MET 19 1.981 4.147 -2.057 139 HE1 MET 19 3HE MET 19 4.099 5.882 -4.945 140 HE2 MET 19 1HE MET 19 2.982 6.161 -3.611 141 HE3 MET 19 2HE MET 19 2.412 5.398 -5.097 142 H VAL 20 H VAL 20 4.324 -0.080 -2.096 143 HA VAL 20 HA VAL 20 3.350 -2.759 -2.524 144 HB VAL 20 HB VAL 20 5.793 -2.258 -2.670 145 HG11 VAL 20 1HG1 VAL 20 5.675 -1.936 0.309 146 HG12 VAL 20 2HG1 VAL 20 6.000 -0.669 -0.867 147 HG13 VAL 20 3HG1 VAL 20 7.143 -1.999 -0.668 148 HG21 VAL 20 3HG2 VAL 20 5.072 -4.298 -0.570 149 HG22 VAL 20 1HG2 VAL 20 6.598 -4.237 -1.453 150 HG23 VAL 20 2HG2 VAL 20 5.090 -4.553 -2.313 151 H CYS 21 H CYS 21 2.612 -4.195 -1.068 152 HA CYS 21 HA CYS 21 1.347 -3.122 1.270 153 HB2 CYS 21 2HB CYS 21 0.162 -4.762 -0.130 154 HB3 CYS 21 1HB CYS 21 1.456 -5.924 0.104 155 H ARG 22 H ARG 22 2.110 -3.274 3.269 156 HA ARG 22 HA ARG 22 4.141 -5.161 4.035 157 HB2 ARG 22 2HB ARG 22 5.141 -2.964 2.907 158 HB3 ARG 22 1HB ARG 22 4.692 -2.219 4.427 159 HG2 ARG 22 2HG ARG 22 7.033 -2.827 4.440 160 HG3 ARG 22 1HG ARG 22 6.164 -3.815 5.615 161 HD2 ARG 22 2HD ARG 22 6.125 -5.679 4.078 162 HD3 ARG 22 1HD ARG 22 6.838 -4.687 2.809 163 HE ARG 22 HE ARG 22 8.587 -4.610 4.927 164 HH11 ARG 22 1HH1 ARG 22 7.224 -7.139 2.872 165 HH12 ARG 22 2HH1 ARG 22 8.633 -8.089 2.855 166 HH21 ARG 22 1HH2 ARG 22 10.486 -5.881 4.951 167 HH22 ARG 22 2HH2 ARG 22 10.569 -7.355 4.082 168 H LEU 23 H LEU 23 4.660 -3.624 6.489 169 HA LEU 23 HA LEU 23 2.203 -4.009 7.847 170 HB2 LEU 23 2HB LEU 23 4.671 -2.474 8.720 171 HB3 LEU 23 1HB LEU 23 3.307 -2.806 9.760 172 HG LEU 23 HG LEU 23 4.967 -4.330 10.376 173 HD11 LEU 23 1HD1 LEU 23 4.046 -6.515 9.888 174 HD12 LEU 23 2HD1 LEU 23 3.082 -5.822 8.588 175 HD13 LEU 23 3HD1 LEU 23 2.790 -5.333 10.258 176 HD21 LEU 23 3HD2 LEU 23 6.452 -4.143 8.453 177 HD22 LEU 23 1HD2 LEU 23 5.321 -5.073 7.472 178 HD23 LEU 23 2HD2 LEU 23 6.143 -5.839 8.832 179 H TRP 24 H TRP 24 3.804 -1.345 6.374 180 HA TRP 24 HA TRP 24 1.290 0.091 6.295 181 HB2 TRP 24 2HB TRP 24 3.952 1.220 7.143 182 HB3 TRP 24 1HB TRP 24 2.708 2.243 6.459 183 HD1 TRP 24 HD TRP 24 0.398 2.421 7.923 184 HE1 TRP 24 1HE TRP 24 0.079 2.331 10.486 185 HE3 TRP 24 3HE TRP 24 4.791 0.247 9.166 186 HZ2 TRP 24 2HZ TRP 24 1.530 1.453 12.732 187 HZ3 TRP 24 3HZ TRP 24 5.289 -0.194 11.557 188 HH2 TRP 24 HH TRP 24 3.679 0.405 13.298 189 H CYS 25 H CYS 25 0.837 0.406 4.253 190 HA CYS 25 HA CYS 25 2.688 0.067 2.103 191 HB2 CYS 25 2HB CYS 25 0.167 1.738 2.036 192 HB3 CYS 25 1HB CYS 25 0.960 0.911 0.704 193 H LYS 26 H LYS 26 4.242 1.540 1.602 194 HA LYS 26 HA LYS 26 3.639 4.329 2.277 195 HB2 LYS 26 2HB LYS 26 6.351 3.000 2.217 196 HB3 LYS 26 1HB LYS 26 6.076 4.716 2.453 197 HG2 LYS 26 2HG LYS 26 4.856 4.211 4.522 198 HG3 LYS 26 1HG LYS 26 5.215 2.499 4.303 199 HD2 LYS 26 2HD LYS 26 7.627 3.046 4.323 200 HD3 LYS 26 1HD LYS 26 7.222 4.731 4.635 201 HE2 LYS 26 2HE LYS 26 7.780 3.734 6.721 202 HE3 LYS 26 1HE LYS 26 6.033 3.967 6.699 203 HZ1 LYS 26 3HZ LYS 26 6.635 1.803 7.574 204 HZ2 LYS 26 1HZ LYS 26 7.487 1.448 6.181 205 HZ3 LYS 26 2HZ LYS 26 5.826 1.565 6.094 206 H LYS 27 H LYS 27 4.756 5.860 0.854 207 HA LYS 27 HA LYS 27 4.289 5.102 -1.869 208 HB2 LYS 27 2HB LYS 27 5.471 7.637 -0.718 209 HB3 LYS 27 1HB LYS 27 5.004 7.387 -2.391 210 HG2 LYS 27 2HG LYS 27 2.667 7.158 -1.712 211 HG3 LYS 27 1HG LYS 27 3.139 7.367 -0.026 212 HD2 LYS 27 2HD LYS 27 2.289 9.459 -0.919 213 HD3 LYS 27 1HD LYS 27 4.002 9.608 -0.549 214 HE2 LYS 27 2HE LYS 27 4.539 9.273 -2.926 215 HE3 LYS 27 1HE LYS 27 2.820 9.141 -3.294 216 HZ1 LYS 27 3HZ LYS 27 2.573 11.449 -2.473 217 HZ2 LYS 27 1HZ LYS 27 3.617 11.326 -3.786 218 HZ3 LYS 27 2HZ LYS 27 4.231 11.536 -2.238 219 H LYS 28 H LYS 28 5.694 4.417 -3.261 220 HA LYS 28 HA LYS 28 8.358 3.847 -2.589 221 HB2 LYS 28 2HB LYS 28 8.587 3.225 -4.999 222 HB3 LYS 28 1HB LYS 28 7.185 2.499 -4.234 223 HG2 LYS 28 2HG LYS 28 5.751 4.224 -5.260 224 HG3 LYS 28 1HG LYS 28 7.174 4.900 -6.048 225 HD2 LYS 28 2HD LYS 28 5.962 3.524 -7.613 226 HD3 LYS 28 1HD LYS 28 7.492 2.739 -7.226 227 HE2 LYS 28 2HE LYS 28 6.334 1.264 -5.659 228 HE3 LYS 28 1HE LYS 28 4.809 2.071 -6.012 229 HZ1 LYS 28 3HZ LYS 28 6.427 0.395 -7.865 230 HZ2 LYS 28 1HZ LYS 28 5.090 1.307 -8.357 231 HZ3 LYS 28 2HZ LYS 28 4.902 0.080 -7.231 232 H LEU 29 H LEU 29 9.977 5.212 -2.460 233 HA LEU 29 HA LEU 29 10.205 7.403 -4.273 234 HB2 LEU 29 2HB LEU 29 10.480 9.069 -2.402 235 HB3 LEU 29 1HB LEU 29 8.850 8.521 -2.695 236 HG LEU 29 HG LEU 29 9.203 6.935 -0.709 237 HD11 LEU 29 1HD1 LEU 29 11.609 7.076 -0.499 238 HD12 LEU 29 2HD1 LEU 29 10.819 7.631 0.978 239 HD13 LEU 29 3HD1 LEU 29 11.496 8.802 -0.154 240 HD21 LEU 29 3HD2 LEU 29 8.623 8.686 0.897 241 HD22 LEU 29 1HD2 LEU 29 7.759 8.865 -0.632 242 HD23 LEU 29 2HD2 LEU 29 9.137 9.906 -0.269 243 H TRP 30 H TRP 30 12.293 8.579 -3.851 244 HA TRP 30 HA TRP 30 14.248 6.627 -2.853 245 HB2 TRP 30 2HB TRP 30 14.451 6.940 -5.278 246 HB3 TRP 30 1HB TRP 30 14.595 8.677 -5.052 247 HD1 TRP 30 HD TRP 30 16.944 9.595 -4.802 248 HE1 TRP 30 1HE TRP 30 19.319 8.571 -4.462 249 HE3 TRP 30 3HE TRP 30 15.640 4.722 -4.066 250 HZ2 TRP 30 2HZ TRP 30 20.440 6.048 -3.966 251 HZ3 TRP 30 3HZ TRP 30 17.414 3.067 -3.664 252 HH2 TRP 30 HH TRP 30 19.762 3.722 -3.618
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