NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
620308 | 5t4r | 30164 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ASP 1 HT1 ASP 1 5.278 -12.186 1.626 2 H2 ASP 1 HT2 ASP 1 6.100 -13.450 0.861 3 H3 ASP 1 HT3 ASP 1 5.334 -12.221 -0.036 4 HA ASP 1 HA ASP 1 7.527 -11.668 1.822 5 HB2 ASP 1 HB2 ASP 1 7.593 -11.901 -1.208 6 HB3 ASP 1 HB1 ASP 1 8.899 -11.249 -0.225 7 H CYS 2 H CYS 2 8.457 -9.396 1.051 8 HA CYS 2 HA CYS 2 6.183 -7.700 1.224 9 HB2 CYS 2 HB2 CYS 2 7.807 -5.937 1.344 10 HB3 CYS 2 HB1 CYS 2 8.081 -7.157 2.559 11 H ARG 3 H ARG 3 6.051 -5.820 0.031 12 HA ARG 3 HA ARG 3 6.472 -6.283 -2.828 13 HB2 ARG 3 HB2 ARG 3 4.297 -5.286 -1.277 14 HB3 ARG 3 HB1 ARG 3 4.856 -4.001 -2.320 15 HG2 ARG 3 HG2 ARG 3 3.114 -5.246 -3.452 16 HG3 ARG 3 HG1 ARG 3 4.656 -5.480 -4.272 17 HD2 ARG 3 HD2 ARG 3 3.472 -7.573 -4.137 18 HD3 ARG 3 HD1 ARG 3 4.913 -7.650 -3.126 19 HE ARG 3 HE ARG 3 2.821 -6.819 -1.518 20 HH11 ARG 3 HH11 ARG 3 3.622 -9.723 -3.380 21 HH12 ARG 3 HH12 ARG 3 2.743 -10.768 -2.367 22 HH21 ARG 3 HH21 ARG 3 1.600 -8.241 -0.184 23 HH22 ARG 3 HH22 ARG 3 1.546 -9.908 -0.529 24 H TYR 4 H TYR 4 7.807 -4.954 -4.011 25 HA TYR 4 HA TYR 4 9.138 -2.886 -2.594 26 HB2 TYR 4 HB2 TYR 4 9.524 -4.254 -5.248 27 HB3 TYR 4 HB1 TYR 4 10.475 -2.885 -4.720 28 HD1 TYR 4 HD1 TYR 4 10.008 -6.463 -4.492 29 HD2 TYR 4 HD2 TYR 4 11.986 -3.162 -2.631 30 HE1 TYR 4 HE1 TYR 4 11.545 -8.000 -3.364 31 HE2 TYR 4 HE2 TYR 4 13.517 -4.692 -1.534 32 HH TYR 4 HH TYR 4 13.699 -6.940 -0.876 33 H MET 5 H MET 5 9.622 -1.327 -5.044 34 HA MET 5 HA MET 5 7.430 0.467 -4.621 35 HB2 MET 5 HB2 MET 5 9.936 0.945 -5.309 36 HB3 MET 5 HB1 MET 5 9.301 0.752 -6.929 37 HG2 MET 5 HG2 MET 5 7.605 2.487 -6.410 38 HG3 MET 5 HG1 MET 5 8.395 2.681 -4.845 39 HE1 MET 5 HE1 MET 5 8.036 5.255 -6.097 40 HE2 MET 5 HE2 MET 5 9.665 5.944 -6.239 41 HE3 MET 5 HE3 MET 5 9.223 5.033 -4.798 42 H PHE 6 H PHE 6 5.744 0.909 -5.703 43 HA PHE 6 HA PHE 6 4.100 0.914 -7.187 44 HB2 PHE 6 HB2 PHE 6 5.943 -0.585 -9.073 45 HB3 PHE 6 HB1 PHE 6 4.347 0.012 -9.515 46 HD1 PHE 6 HD1 PHE 6 7.820 0.860 -8.961 47 HD2 PHE 6 HD2 PHE 6 3.939 2.452 -9.601 48 HE1 PHE 6 HE1 PHE 6 8.817 3.014 -9.506 49 HE2 PHE 6 HE2 PHE 6 4.928 4.636 -10.162 50 HZ PHE 6 HZ PHE 6 7.372 4.924 -10.115 51 H GLY 7 H GLY 7 5.136 -1.595 -5.528 52 HA2 GLY 7 HA2 GLY 7 3.154 -3.507 -6.425 53 HA3 GLY 7 HA1 GLY 7 4.233 -3.653 -5.037 54 H ASP 8 H ASP 8 1.259 -3.987 -5.270 55 HA ASP 8 HA ASP 8 -0.105 -1.796 -4.138 56 HB2 ASP 8 HB2 ASP 8 -1.290 -3.386 -5.264 57 HB3 ASP 8 HB1 ASP 8 -0.765 -4.734 -4.248 58 H CYS 9 H CYS 9 -0.865 -1.381 -2.092 59 HA CYS 9 HA CYS 9 0.150 -3.031 0.058 60 HB2 CYS 9 HB2 CYS 9 1.421 -1.234 1.066 61 HB3 CYS 9 HB1 CYS 9 1.892 -1.578 -0.616 62 H GLU 10 H GLU 10 -1.008 -2.814 1.954 63 HA GLU 10 HA GLU 10 -3.290 -0.958 1.948 64 HB2 GLU 10 HB2 GLU 10 -2.586 -3.149 3.908 65 HB3 GLU 10 HB1 GLU 10 -4.083 -2.247 3.841 66 HG2 GLU 10 HG2 GLU 10 -4.617 -3.319 1.717 67 HG3 GLU 10 HG1 GLU 10 -3.103 -4.227 1.812 68 H LYS 11 H LYS 11 -0.486 -2.119 3.698 69 HA LYS 11 HA LYS 11 -0.336 0.332 5.239 70 HB2 LYS 11 HB2 LYS 11 0.175 -0.958 7.202 71 HB3 LYS 11 HB1 LYS 11 -1.385 -1.456 6.595 72 HG2 LYS 11 HG2 LYS 11 0.111 -3.291 5.368 73 HG3 LYS 11 HG1 LYS 11 1.191 -2.935 6.709 74 HD2 LYS 11 HD2 LYS 11 -0.082 -4.720 7.456 75 HD3 LYS 11 HD1 LYS 11 -0.850 -3.316 8.203 76 HE2 LYS 11 HE2 LYS 11 -2.570 -4.757 7.306 77 HE3 LYS 11 HE1 LYS 11 -2.492 -3.288 6.337 78 HZ1 LYS 11 HZ1 LYS 11 -2.663 -5.242 4.905 79 HZ2 LYS 11 HZ2 LYS 11 -1.318 -5.917 5.626 80 HZ3 LYS 11 HZ3 LYS 11 -1.142 -4.543 4.675 81 H ASP 12 H ASP 12 1.880 0.069 6.372 82 HA ASP 12 HA ASP 12 3.772 0.083 4.189 83 HB2 ASP 12 HB2 ASP 12 4.336 0.432 7.133 84 HB3 ASP 12 HB1 ASP 12 5.434 0.814 5.809 85 H GLU 13 H GLU 13 2.777 -2.149 6.453 86 HA GLU 13 HA GLU 13 5.099 -3.771 6.797 87 HB2 GLU 13 HB2 GLU 13 2.820 -3.710 8.093 88 HB3 GLU 13 HB1 GLU 13 2.347 -4.785 6.767 89 HG2 GLU 13 HG2 GLU 13 3.010 -6.019 8.808 90 HG3 GLU 13 HG1 GLU 13 3.980 -6.410 7.388 91 H ASP 14 H ASP 14 2.708 -3.411 4.337 92 HA ASP 14 HA ASP 14 3.019 -6.000 3.172 93 HB2 ASP 14 HB2 ASP 14 1.800 -3.482 1.969 94 HB3 ASP 14 HB1 ASP 14 1.749 -5.128 1.338 95 H CYS 15 H CYS 15 4.445 -2.898 2.888 96 HA CYS 15 HA CYS 15 5.959 -3.532 0.524 97 HB2 CYS 15 HB2 CYS 15 6.261 -1.163 2.380 98 HB3 CYS 15 HB1 CYS 15 6.803 -1.328 0.725 99 H CYS 16 H CYS 16 8.307 -3.436 0.613 100 HA CYS 16 HA CYS 16 9.449 -4.796 2.770 101 HB2 CYS 16 HB2 CYS 16 10.821 -3.150 0.694 102 HB3 CYS 16 HB1 CYS 16 11.530 -4.443 1.544 103 H LYS 17 H LYS 17 11.465 -3.778 3.741 104 HA LYS 17 HA LYS 17 10.413 -1.560 5.285 105 HB2 LYS 17 HB2 LYS 17 12.789 -3.310 5.871 106 HB3 LYS 17 HB1 LYS 17 11.974 -2.206 6.990 107 HG2 LYS 17 HG2 LYS 17 9.889 -3.451 6.340 108 HG3 LYS 17 HG1 LYS 17 10.968 -4.670 5.726 109 HD2 LYS 17 HD2 LYS 17 11.959 -5.041 7.914 110 HD3 LYS 17 HD1 LYS 17 11.022 -3.708 8.599 111 HE2 LYS 17 HE2 LYS 17 9.871 -6.259 7.453 112 HE3 LYS 17 HE1 LYS 17 10.011 -5.879 9.167 113 HZ1 LYS 17 HZ1 LYS 17 7.743 -5.406 8.318 114 HZ2 LYS 17 HZ2 LYS 17 8.381 -4.328 7.205 115 HZ3 LYS 17 HZ3 LYS 17 8.503 -4.013 8.847 116 H HIS 18 H HIS 18 12.185 -1.940 2.872 117 HA HIS 18 HA HIS 18 13.902 0.419 3.246 118 HB2 HIS 18 HB2 HIS 18 13.586 -1.324 0.781 119 HB3 HIS 18 HB1 HIS 18 14.704 0.024 0.919 120 HD1 HIS 18 HD1 HIS 18 16.851 -0.382 2.336 121 HD2 HIS 18 HD2 HIS 18 14.315 -3.650 2.037 122 HE1 HIS 18 HE1 HIS 18 18.178 -2.365 3.112 123 H LEU 19 H LEU 19 10.772 -0.073 2.727 124 HA LEU 19 HA LEU 19 10.432 2.251 1.011 125 HB2 LEU 19 HB2 LEU 19 9.121 -0.430 0.674 126 HB3 LEU 19 HB1 LEU 19 8.484 1.019 -0.054 127 HG LEU 19 HG LEU 19 11.037 1.046 -0.984 128 HD11 LEU 19 HD11 LEU 19 11.628 -1.149 -1.745 129 HD12 LEU 19 HD12 LEU 19 10.273 -1.843 -0.861 130 HD13 LEU 19 HD13 LEU 19 11.606 -1.080 0.023 131 HD21 LEU 19 HD21 LEU 19 8.684 -0.352 -2.196 132 HD22 LEU 19 HD22 LEU 19 10.122 0.191 -3.060 133 HD23 LEU 19 HD23 LEU 19 9.053 1.368 -2.295 134 H GLY 20 H GLY 20 7.917 2.579 0.910 135 HA2 GLY 20 HA2 GLY 20 6.598 2.070 3.437 136 HA3 GLY 20 HA1 GLY 20 6.899 3.754 2.972 137 H CYS 21 H CYS 21 4.293 2.713 3.215 138 HA CYS 21 HA CYS 21 3.474 2.113 0.481 139 HB2 CYS 21 HB2 CYS 21 2.555 0.706 2.215 140 HB3 CYS 21 HB1 CYS 21 1.994 2.105 3.114 141 H LYS 22 H LYS 22 2.689 3.698 -0.881 142 HA LYS 22 HA LYS 22 1.690 6.071 0.427 143 HB2 LYS 22 HB2 LYS 22 2.382 5.566 -2.452 144 HB3 LYS 22 HB1 LYS 22 1.420 6.945 -1.949 145 HG2 LYS 22 HG2 LYS 22 4.152 6.232 -1.158 146 HG3 LYS 22 HG1 LYS 22 3.737 7.616 -2.196 147 HD2 LYS 22 HD2 LYS 22 2.351 8.342 -0.072 148 HD3 LYS 22 HD1 LYS 22 3.372 7.214 0.778 149 HE2 LYS 22 HE2 LYS 22 4.261 9.666 -0.753 150 HE3 LYS 22 HE1 LYS 22 4.351 9.405 0.987 151 HZ1 LYS 22 HZ1 LYS 22 5.929 8.061 -1.127 152 HZ2 LYS 22 HZ2 LYS 22 5.971 7.553 0.463 153 HZ3 LYS 22 HZ3 LYS 22 6.543 9.063 0.065 154 H ARG 23 H ARG 23 -0.184 6.158 0.902 155 HA ARG 23 HA ARG 23 -2.067 4.189 0.089 156 HB2 ARG 23 HB2 ARG 23 -2.325 6.619 1.825 157 HB3 ARG 23 HB1 ARG 23 -3.665 5.559 1.471 158 HG2 ARG 23 HG2 ARG 23 -2.862 4.962 3.609 159 HG3 ARG 23 HG1 ARG 23 -2.330 3.706 2.484 160 HD2 ARG 23 HD2 ARG 23 -0.098 4.562 2.517 161 HD3 ARG 23 HD1 ARG 23 -0.604 5.963 3.469 162 HE ARG 23 HE ARG 23 -1.418 3.927 4.968 163 HH11 ARG 23 HH11 ARG 23 1.770 4.703 3.617 164 HH12 ARG 23 HH12 ARG 23 2.608 3.834 4.824 165 HH21 ARG 23 HH21 ARG 23 -0.199 2.799 6.626 166 HH22 ARG 23 HH22 ARG 23 1.520 2.852 6.526 167 H LYS 24 H LYS 24 -1.053 6.953 -1.320 168 HA LYS 24 HA LYS 24 -3.687 7.780 -2.316 169 HB2 LYS 24 HB2 LYS 24 -2.072 9.546 -1.721 170 HB3 LYS 24 HB1 LYS 24 -0.922 8.882 -2.864 171 HG2 LYS 24 HG2 LYS 24 -1.935 10.852 -3.792 172 HG3 LYS 24 HG1 LYS 24 -2.452 9.444 -4.709 173 HD2 LYS 24 HD2 LYS 24 -4.351 10.894 -4.390 174 HD3 LYS 24 HD1 LYS 24 -4.585 9.451 -3.411 175 HE2 LYS 24 HE2 LYS 24 -5.231 11.461 -2.184 176 HE3 LYS 24 HE1 LYS 24 -3.849 10.689 -1.418 177 HZ1 LYS 24 HZ1 LYS 24 -2.408 12.319 -2.412 178 HZ2 LYS 24 HZ2 LYS 24 -3.614 13.120 -1.568 179 HZ3 LYS 24 HZ3 LYS 24 -3.660 13.040 -3.249 180 H MET 25 H MET 25 -0.921 6.021 -3.139 181 HA MET 25 HA MET 25 -1.820 5.790 -5.901 182 HB2 MET 25 HB2 MET 25 0.965 5.413 -4.746 183 HB3 MET 25 HB1 MET 25 0.478 5.085 -6.371 184 HG2 MET 25 HG2 MET 25 -0.005 7.813 -5.294 185 HG3 MET 25 HG1 MET 25 1.624 7.350 -5.758 186 HE1 MET 25 HE1 MET 25 -2.099 7.883 -6.998 187 HE2 MET 25 HE2 MET 25 -1.844 6.291 -7.754 188 HE3 MET 25 HE3 MET 25 -1.935 7.734 -8.741 189 H LYS 26 H LYS 26 -1.755 4.197 -2.977 190 HA LYS 26 HA LYS 26 -2.055 2.153 -2.225 191 HB2 LYS 26 HB2 LYS 26 -3.140 1.664 -4.999 192 HB3 LYS 26 HB1 LYS 26 -3.192 0.486 -3.723 193 HG2 LYS 26 HG2 LYS 26 -5.345 1.599 -3.819 194 HG3 LYS 26 HG1 LYS 26 -4.479 1.993 -2.328 195 HD2 LYS 26 HD2 LYS 26 -3.793 4.086 -3.257 196 HD3 LYS 26 HD1 LYS 26 -4.647 3.737 -4.751 197 HE2 LYS 26 HE2 LYS 26 -6.003 5.193 -3.270 198 HE3 LYS 26 HE1 LYS 26 -6.788 3.646 -3.582 199 HZ1 LYS 26 HZ1 LYS 26 -6.938 4.285 -1.271 200 HZ2 LYS 26 HZ2 LYS 26 -5.264 4.344 -1.117 201 HZ3 LYS 26 HZ3 LYS 26 -6.047 2.869 -1.427 202 H TYR 27 H TYR 27 0.349 2.874 -3.368 203 HA TYR 27 HA TYR 27 1.383 0.211 -3.553 204 HB2 TYR 27 HB2 TYR 27 2.856 0.530 -5.466 205 HB3 TYR 27 HB1 TYR 27 1.174 0.610 -5.905 206 HD1 TYR 27 HD1 TYR 27 3.920 2.986 -4.929 207 HD2 TYR 27 HD2 TYR 27 0.679 2.158 -7.544 208 HE1 TYR 27 HE1 TYR 27 4.449 4.994 -6.183 209 HE2 TYR 27 HE2 TYR 27 1.183 4.189 -8.824 210 HH TYR 27 HH TYR 27 2.273 6.307 -8.473 211 H CYS 28 H CYS 28 3.521 -0.057 -3.331 212 HA CYS 28 HA CYS 28 4.542 1.493 -1.216 213 HB2 CYS 28 HB2 CYS 28 5.870 -0.651 -2.858 214 HB3 CYS 28 HB1 CYS 28 6.383 -0.069 -1.274 215 H ALA 29 H ALA 29 5.942 3.029 -1.228 216 HA ALA 29 HA ALA 29 7.376 3.739 -3.673 217 HB1 ALA 29 HB1 ALA 29 5.647 5.401 -3.126 218 HB2 ALA 29 HB2 ALA 29 7.260 6.057 -2.888 219 HB3 ALA 29 HB3 ALA 29 6.304 5.548 -1.493 220 H TRP 30 H TRP 30 9.439 5.150 -2.745 221 HA TRP 30 HA TRP 30 10.762 3.211 -1.127 222 HB2 TRP 30 HB2 TRP 30 11.721 5.804 -2.306 223 HB3 TRP 30 HB1 TRP 30 12.736 4.810 -1.275 224 HD1 TRP 30 HD TRP 30 11.679 5.182 -4.794 225 HE1 TRP 30 HE1 TRP 30 12.602 3.192 -6.191 226 HE3 TRP 30 HE3 TRP 30 13.077 2.317 -1.055 227 HZ2 TRP 30 HZ2 TRP 30 13.792 0.675 -5.685 228 HZ3 TRP 30 HZ3 TRP 30 14.144 0.054 -1.477 229 HH2 TRP 30 HH TRP 30 14.474 -0.718 -3.773 230 H ASP 31 H ASP 31 8.691 5.448 -0.150 231 HA ASP 31 HA ASP 31 9.510 5.437 2.514 232 HB2 ASP 31 HB2 ASP 31 9.518 7.918 2.712 233 HB3 ASP 31 HB1 ASP 31 10.872 7.269 1.785 234 H PHE 32 H PHE 32 7.827 6.289 3.689 235 HA PHE 32 HA PHE 32 5.247 6.396 2.250 236 HB2 PHE 32 HB2 PHE 32 4.137 5.811 4.416 237 HB3 PHE 32 HB1 PHE 32 5.175 4.552 3.786 238 HD1 PHE 32 HD1 PHE 32 7.138 3.856 5.005 239 HD2 PHE 32 HD2 PHE 32 4.752 7.078 6.429 240 HE1 PHE 32 HE1 PHE 32 8.254 3.718 7.181 241 HE2 PHE 32 HE2 PHE 32 5.870 6.938 8.610 242 HZ PHE 32 HZ PHE 32 7.625 5.259 8.985 243 H THR 33 H THR 33 7.291 8.045 4.466 244 HA THR 33 HA THR 33 5.470 9.919 5.467 245 HB THR 33 HB THR 33 8.478 10.134 5.198 246 HG1 THR 33 HG1 THR 33 6.933 9.053 7.327 247 HG21 THR 33 HG21 THR 33 6.525 11.310 7.180 248 HG22 THR 33 HG22 THR 33 7.358 12.209 5.909 249 HG23 THR 33 HG23 THR 33 8.278 11.503 7.244 250 H PHE 34 H PHE 34 4.918 11.888 4.713 251 HA PHE 34 HA PHE 34 5.508 12.537 1.988 252 HB2 PHE 34 HB2 PHE 34 3.922 14.017 4.100 253 HB3 PHE 34 HB1 PHE 34 4.029 14.499 2.411 254 HD1 PHE 34 HD1 PHE 34 2.889 13.283 0.703 255 HD2 PHE 34 HD2 PHE 34 2.656 12.059 4.757 256 HE1 PHE 34 HE1 PHE 34 1.008 11.821 0.150 257 HE2 PHE 34 HE2 PHE 34 0.768 10.585 4.211 258 HZ PHE 34 HZ PHE 34 -0.057 10.467 1.898 259 H THR 35 H THR 35 7.339 13.458 1.463 260 HA THR 35 HA THR 35 8.384 15.654 3.014 261 HB THR 35 HB THR 35 9.401 13.728 4.122 262 HG1 THR 35 HG1 THR 35 11.357 14.943 2.440 263 HG21 THR 35 HG21 THR 35 10.419 12.928 1.388 264 HG22 THR 35 HG22 THR 35 9.220 12.067 2.349 265 HG23 THR 35 HG23 THR 35 10.888 12.170 2.910 Start of MODEL 2 1 H1 ASP 1 HT1 ASP 1 6.675 -11.774 3.177 2 H2 ASP 1 HT2 ASP 1 6.496 -13.202 2.269 3 H3 ASP 1 HT3 ASP 1 5.279 -12.026 2.281 4 HA ASP 1 HA ASP 1 7.994 -11.598 1.241 5 HB2 ASP 1 HB2 ASP 1 7.011 -11.621 -0.987 6 HB3 ASP 1 HB1 ASP 1 6.595 -13.133 -0.190 7 H CYS 2 H CYS 2 8.338 -9.428 0.571 8 HA CYS 2 HA CYS 2 6.157 -7.645 1.260 9 HB2 CYS 2 HB2 CYS 2 7.860 -5.963 1.284 10 HB3 CYS 2 HB1 CYS 2 8.073 -7.132 2.563 11 H ARG 3 H ARG 3 5.922 -5.900 0.041 12 HA ARG 3 HA ARG 3 6.273 -6.392 -2.805 13 HB2 ARG 3 HB2 ARG 3 4.395 -4.745 -1.184 14 HB3 ARG 3 HB1 ARG 3 4.774 -4.172 -2.797 15 HG2 ARG 3 HG2 ARG 3 2.748 -5.470 -2.858 16 HG3 ARG 3 HG1 ARG 3 4.028 -6.319 -3.714 17 HD2 ARG 3 HD2 ARG 3 2.875 -7.941 -2.487 18 HD3 ARG 3 HD1 ARG 3 4.375 -7.660 -1.601 19 HE ARG 3 HE ARG 3 2.232 -6.065 -0.646 20 HH11 ARG 3 HH11 ARG 3 3.623 -9.380 -0.417 21 HH12 ARG 3 HH12 ARG 3 2.806 -9.738 1.015 22 HH21 ARG 3 HH21 ARG 3 1.072 -6.715 1.428 23 HH22 ARG 3 HH22 ARG 3 1.380 -8.252 2.029 24 H TYR 4 H TYR 4 7.621 -5.200 -4.090 25 HA TYR 4 HA TYR 4 9.269 -3.304 -2.798 26 HB2 TYR 4 HB2 TYR 4 9.208 -4.557 -5.521 27 HB3 TYR 4 HB1 TYR 4 10.289 -3.274 -5.128 28 HD1 TYR 4 HD1 TYR 4 10.142 -6.703 -5.385 29 HD2 TYR 4 HD2 TYR 4 11.598 -3.686 -2.746 30 HE1 TYR 4 HE1 TYR 4 11.783 -8.286 -4.454 31 HE2 TYR 4 HE2 TYR 4 13.224 -5.252 -1.839 32 HH TYR 4 HH TYR 4 13.995 -8.127 -3.294 33 H MET 5 H MET 5 9.728 -1.619 -5.005 34 HA MET 5 HA MET 5 7.682 0.286 -4.520 35 HB2 MET 5 HB2 MET 5 10.172 0.678 -5.271 36 HB3 MET 5 HB1 MET 5 9.530 0.406 -6.880 37 HG2 MET 5 HG2 MET 5 7.917 2.212 -6.521 38 HG3 MET 5 HG1 MET 5 8.653 2.514 -4.950 39 HE1 MET 5 HE1 MET 5 9.378 4.865 -5.191 40 HE2 MET 5 HE2 MET 5 8.335 4.909 -6.624 41 HE3 MET 5 HE3 MET 5 9.965 5.614 -6.672 42 H PHE 6 H PHE 6 5.954 0.763 -5.549 43 HA PHE 6 HA PHE 6 4.238 0.803 -6.954 44 HB2 PHE 6 HB2 PHE 6 5.895 -0.749 -8.962 45 HB3 PHE 6 HB1 PHE 6 4.361 0.045 -9.290 46 HD1 PHE 6 HD1 PHE 6 4.249 2.570 -9.030 47 HD2 PHE 6 HD2 PHE 6 7.900 0.405 -9.124 48 HE1 PHE 6 HE1 PHE 6 5.466 4.639 -9.577 49 HE2 PHE 6 HE2 PHE 6 9.118 2.440 -9.652 50 HZ PHE 6 HZ PHE 6 7.911 4.569 -9.894 51 H GLY 7 H GLY 7 5.382 -1.804 -5.438 52 HA2 GLY 7 HA2 GLY 7 3.476 -3.751 -6.303 53 HA3 GLY 7 HA1 GLY 7 4.439 -3.806 -4.826 54 H ASP 8 H ASP 8 1.676 -4.440 -4.977 55 HA ASP 8 HA ASP 8 0.108 -2.156 -4.240 56 HB2 ASP 8 HB2 ASP 8 -0.847 -3.851 -5.440 57 HB3 ASP 8 HB1 ASP 8 -0.492 -5.104 -4.240 58 H CYS 9 H CYS 9 -0.754 -1.626 -2.299 59 HA CYS 9 HA CYS 9 0.069 -3.182 -0.025 60 HB2 CYS 9 HB2 CYS 9 1.321 -1.391 1.003 61 HB3 CYS 9 HB1 CYS 9 1.892 -1.760 -0.642 62 H GLU 10 H GLU 10 -1.056 -2.627 1.868 63 HA GLU 10 HA GLU 10 -3.240 -0.692 1.565 64 HB2 GLU 10 HB2 GLU 10 -2.940 -3.089 3.383 65 HB3 GLU 10 HB1 GLU 10 -4.251 -1.930 3.493 66 HG2 GLU 10 HG2 GLU 10 -3.666 -3.692 1.125 67 HG3 GLU 10 HG1 GLU 10 -4.923 -3.973 2.333 68 H LYS 11 H LYS 11 -0.573 -1.930 3.468 69 HA LYS 11 HA LYS 11 -0.319 0.595 4.796 70 HB2 LYS 11 HB2 LYS 11 0.085 -0.559 6.957 71 HB3 LYS 11 HB1 LYS 11 -1.569 -0.640 6.391 72 HG2 LYS 11 HG2 LYS 11 -1.110 -2.933 5.551 73 HG3 LYS 11 HG1 LYS 11 0.491 -2.834 6.284 74 HD2 LYS 11 HD2 LYS 11 -1.002 -4.017 7.760 75 HD3 LYS 11 HD1 LYS 11 -0.573 -2.470 8.484 76 HE2 LYS 11 HE2 LYS 11 -2.729 -1.525 7.695 77 HE3 LYS 11 HE1 LYS 11 -3.143 -3.092 7.008 78 HZ1 LYS 11 HZ1 LYS 11 -2.658 -2.558 9.888 79 HZ2 LYS 11 HZ2 LYS 11 -3.171 -4.025 9.210 80 HZ3 LYS 11 HZ3 LYS 11 -4.161 -2.673 9.149 81 H ASP 12 H ASP 12 1.873 0.221 6.225 82 HA ASP 12 HA ASP 12 3.802 0.025 4.111 83 HB2 ASP 12 HB2 ASP 12 4.326 0.390 7.068 84 HB3 ASP 12 HB1 ASP 12 5.483 0.631 5.769 85 H GLU 13 H GLU 13 2.541 -2.124 6.353 86 HA GLU 13 HA GLU 13 4.686 -3.926 6.791 87 HB2 GLU 13 HB2 GLU 13 1.794 -4.607 6.520 88 HB3 GLU 13 HB1 GLU 13 3.007 -5.579 7.323 89 HG2 GLU 13 HG2 GLU 13 1.848 -2.959 8.233 90 HG3 GLU 13 HG1 GLU 13 1.786 -4.516 9.041 91 H ASP 14 H ASP 14 2.564 -3.367 4.185 92 HA ASP 14 HA ASP 14 2.860 -5.879 2.899 93 HB2 ASP 14 HB2 ASP 14 1.928 -3.213 1.814 94 HB3 ASP 14 HB1 ASP 14 1.856 -4.770 0.992 95 H CYS 15 H CYS 15 4.581 -2.923 2.983 96 HA CYS 15 HA CYS 15 6.073 -3.476 0.558 97 HB2 CYS 15 HB2 CYS 15 6.344 -1.197 2.497 98 HB3 CYS 15 HB1 CYS 15 6.953 -1.285 0.853 99 H CYS 16 H CYS 16 8.411 -3.409 0.643 100 HA CYS 16 HA CYS 16 9.568 -4.900 2.711 101 HB2 CYS 16 HB2 CYS 16 10.921 -3.290 0.558 102 HB3 CYS 16 HB1 CYS 16 11.621 -4.571 1.463 103 H LYS 17 H LYS 17 11.846 -3.982 3.432 104 HA LYS 17 HA LYS 17 11.330 -2.328 5.654 105 HB2 LYS 17 HB2 LYS 17 13.947 -3.034 4.361 106 HB3 LYS 17 HB1 LYS 17 13.786 -2.254 5.924 107 HG2 LYS 17 HG2 LYS 17 12.695 -4.935 5.207 108 HG3 LYS 17 HG1 LYS 17 14.257 -4.640 5.984 109 HD2 LYS 17 HD2 LYS 17 13.065 -3.527 7.858 110 HD3 LYS 17 HD1 LYS 17 11.532 -3.891 7.073 111 HE2 LYS 17 HE2 LYS 17 11.946 -5.507 8.824 112 HE3 LYS 17 HE1 LYS 17 12.041 -6.291 7.250 113 HZ1 LYS 17 HZ1 LYS 17 14.371 -5.398 8.853 114 HZ2 LYS 17 HZ2 LYS 17 14.439 -6.238 7.383 115 HZ3 LYS 17 HZ3 LYS 17 13.818 -6.987 8.748 116 H HIS 18 H HIS 18 13.251 -1.688 2.881 117 HA HIS 18 HA HIS 18 13.647 1.092 3.541 118 HB2 HIS 18 HB2 HIS 18 14.431 -0.478 1.075 119 HB3 HIS 18 HB1 HIS 18 14.798 1.223 1.290 120 HD1 HIS 18 HD1 HIS 18 17.095 1.627 2.211 121 HD2 HIS 18 HD2 HIS 18 15.575 -2.057 3.368 122 HE1 HIS 18 HE1 HIS 18 18.929 0.488 3.516 123 H LEU 19 H LEU 19 10.830 0.125 2.882 124 HA LEU 19 HA LEU 19 10.213 2.184 0.865 125 HB2 LEU 19 HB2 LEU 19 9.062 -0.608 1.016 126 HB3 LEU 19 HB1 LEU 19 8.509 0.656 -0.058 127 HG LEU 19 HG LEU 19 11.317 -0.462 -0.192 128 HD11 LEU 19 HD11 LEU 19 9.672 -2.247 -0.578 129 HD12 LEU 19 HD12 LEU 19 10.573 -1.775 -2.031 130 HD13 LEU 19 HD13 LEU 19 8.913 -1.225 -1.809 131 HD21 LEU 19 HD21 LEU 19 11.196 0.403 -2.470 132 HD22 LEU 19 HD22 LEU 19 11.056 1.661 -1.251 133 HD23 LEU 19 HD23 LEU 19 9.614 1.099 -2.114 134 H GLY 20 H GLY 20 7.916 2.703 0.872 135 HA2 GLY 20 HA2 GLY 20 6.498 2.241 3.374 136 HA3 GLY 20 HA1 GLY 20 6.844 3.910 2.905 137 H CYS 21 H CYS 21 4.267 2.591 3.112 138 HA CYS 21 HA CYS 21 3.441 2.094 0.373 139 HB2 CYS 21 HB2 CYS 21 2.561 0.652 2.108 140 HB3 CYS 21 HB1 CYS 21 1.947 2.032 2.999 141 H LYS 22 H LYS 22 2.584 3.599 -0.952 142 HA LYS 22 HA LYS 22 1.797 6.126 0.206 143 HB2 LYS 22 HB2 LYS 22 2.130 5.230 -2.632 144 HB3 LYS 22 HB1 LYS 22 1.216 6.678 -2.244 145 HG2 LYS 22 HG2 LYS 22 4.037 6.095 -1.582 146 HG3 LYS 22 HG1 LYS 22 3.490 7.250 -2.820 147 HD2 LYS 22 HD2 LYS 22 2.245 8.353 -0.830 148 HD3 LYS 22 HD1 LYS 22 3.287 7.403 0.189 149 HE2 LYS 22 HE2 LYS 22 4.157 9.466 -1.839 150 HE3 LYS 22 HE1 LYS 22 4.282 9.586 -0.085 151 HZ1 LYS 22 HZ1 LYS 22 5.878 7.594 -0.279 152 HZ2 LYS 22 HZ2 LYS 22 6.406 9.057 -0.827 153 HZ3 LYS 22 HZ3 LYS 22 5.894 7.926 -1.943 154 H ARG 23 H ARG 23 0.000 6.377 0.943 155 HA ARG 23 HA ARG 23 -2.156 4.580 0.469 156 HB2 ARG 23 HB2 ARG 23 -1.886 7.080 2.104 157 HB3 ARG 23 HB1 ARG 23 -3.427 6.273 1.905 158 HG2 ARG 23 HG2 ARG 23 -2.497 5.628 3.981 159 HG3 ARG 23 HG1 ARG 23 -2.409 4.242 2.873 160 HD2 ARG 23 HD2 ARG 23 -0.031 4.695 2.566 161 HD3 ARG 23 HD1 ARG 23 -0.169 6.085 3.636 162 HE ARG 23 HE ARG 23 -1.187 3.975 5.064 163 HH11 ARG 23 HH11 ARG 23 1.967 4.668 3.622 164 HH12 ARG 23 HH12 ARG 23 2.839 3.820 4.815 165 HH21 ARG 23 HH21 ARG 23 0.050 2.869 6.749 166 HH22 ARG 23 HH22 ARG 23 1.764 2.875 6.624 167 H LYS 24 H LYS 24 -1.030 7.180 -1.179 168 HA LYS 24 HA LYS 24 -3.662 8.162 -1.973 169 HB2 LYS 24 HB2 LYS 24 -1.754 9.744 -1.621 170 HB3 LYS 24 HB1 LYS 24 -0.913 8.980 -2.958 171 HG2 LYS 24 HG2 LYS 24 -1.886 11.018 -3.742 172 HG3 LYS 24 HG1 LYS 24 -2.788 9.675 -4.445 173 HD2 LYS 24 HD2 LYS 24 -4.514 9.951 -2.698 174 HD3 LYS 24 HD1 LYS 24 -3.610 11.317 -2.051 175 HE2 LYS 24 HE2 LYS 24 -5.398 12.164 -3.417 176 HE3 LYS 24 HE1 LYS 24 -3.873 12.464 -4.235 177 HZ1 LYS 24 HZ1 LYS 24 -5.748 10.249 -4.851 178 HZ2 LYS 24 HZ2 LYS 24 -4.313 10.581 -5.705 179 HZ3 LYS 24 HZ3 LYS 24 -5.590 11.663 -5.729 180 H MET 25 H MET 25 -1.143 6.088 -2.937 181 HA MET 25 HA MET 25 -2.231 5.903 -5.655 182 HB2 MET 25 HB2 MET 25 0.571 5.326 -4.710 183 HB3 MET 25 HB1 MET 25 -0.030 5.219 -6.340 184 HG2 MET 25 HG2 MET 25 0.118 7.733 -4.705 185 HG3 MET 25 HG1 MET 25 1.227 7.269 -5.994 186 HE1 MET 25 HE1 MET 25 0.627 7.265 -8.539 187 HE2 MET 25 HE2 MET 25 -0.998 7.545 -9.164 188 HE3 MET 25 HE3 MET 25 -0.654 6.087 -8.233 189 H LYS 26 H LYS 26 -1.557 4.211 -2.771 190 HA LYS 26 HA LYS 26 -1.871 2.188 -1.993 191 HB2 LYS 26 HB2 LYS 26 -3.379 1.608 -4.552 192 HB3 LYS 26 HB1 LYS 26 -3.358 0.583 -3.130 193 HG2 LYS 26 HG2 LYS 26 -4.524 3.356 -3.333 194 HG3 LYS 26 HG1 LYS 26 -5.402 1.844 -3.110 195 HD2 LYS 26 HD2 LYS 26 -3.399 2.994 -1.192 196 HD3 LYS 26 HD1 LYS 26 -5.149 3.167 -0.996 197 HE2 LYS 26 HE2 LYS 26 -3.551 0.584 -0.968 198 HE3 LYS 26 HE1 LYS 26 -4.258 1.375 0.430 199 HZ1 LYS 26 HZ1 LYS 26 -5.836 0.277 -1.843 200 HZ2 LYS 26 HZ2 LYS 26 -6.450 0.854 -0.363 201 HZ3 LYS 26 HZ3 LYS 26 -5.503 -0.533 -0.418 202 H TYR 27 H TYR 27 0.372 2.815 -3.077 203 HA TYR 27 HA TYR 27 1.376 0.162 -3.588 204 HB2 TYR 27 HB2 TYR 27 2.792 0.580 -5.497 205 HB3 TYR 27 HB1 TYR 27 1.126 0.845 -5.922 206 HD1 TYR 27 HD1 TYR 27 4.129 2.789 -4.766 207 HD2 TYR 27 HD2 TYR 27 0.709 2.709 -7.285 208 HE1 TYR 27 HE1 TYR 27 4.830 4.914 -5.750 209 HE2 TYR 27 HE2 TYR 27 1.395 4.853 -8.267 210 HH TYR 27 HH TYR 27 4.507 6.240 -7.697 211 H CYS 28 H CYS 28 3.634 -0.060 -3.519 212 HA CYS 28 HA CYS 28 4.599 1.432 -1.272 213 HB2 CYS 28 HB2 CYS 28 5.898 -0.783 -2.850 214 HB3 CYS 28 HB1 CYS 28 6.471 -0.140 -1.313 215 H ALA 29 H ALA 29 5.955 3.009 -1.269 216 HA ALA 29 HA ALA 29 7.486 3.661 -3.677 217 HB1 ALA 29 HB1 ALA 29 7.267 6.018 -2.962 218 HB2 ALA 29 HB2 ALA 29 6.240 5.504 -1.628 219 HB3 ALA 29 HB3 ALA 29 5.694 5.295 -3.293 220 H TRP 30 H TRP 30 9.269 5.436 -2.541 221 HA TRP 30 HA TRP 30 10.754 3.589 -0.969 222 HB2 TRP 30 HB2 TRP 30 11.473 6.328 -1.970 223 HB3 TRP 30 HB1 TRP 30 12.549 5.355 -0.981 224 HD1 TRP 30 HD TRP 30 11.515 5.849 -4.510 225 HE1 TRP 30 HE1 TRP 30 12.622 4.050 -5.989 226 HE3 TRP 30 HE3 TRP 30 13.159 2.912 -0.911 227 HZ2 TRP 30 HZ2 TRP 30 14.046 1.611 -5.610 228 HZ3 TRP 30 HZ3 TRP 30 14.442 0.797 -1.445 229 HH2 TRP 30 HH TRP 30 14.854 0.188 -3.769 230 H ASP 31 H ASP 31 8.456 5.713 -0.066 231 HA ASP 31 HA ASP 31 8.969 5.400 2.641 232 HB2 ASP 31 HB2 ASP 31 10.572 7.191 1.966 233 HB3 ASP 31 HB1 ASP 31 9.208 8.206 1.496 234 H PHE 32 H PHE 32 7.201 6.529 3.665 235 HA PHE 32 HA PHE 32 4.771 6.327 2.072 236 HB2 PHE 32 HB2 PHE 32 3.553 6.552 4.219 237 HB3 PHE 32 HB1 PHE 32 4.743 5.263 4.278 238 HD1 PHE 32 HD1 PHE 32 6.792 5.535 5.614 239 HD2 PHE 32 HD2 PHE 32 3.729 8.499 5.631 240 HE1 PHE 32 HE1 PHE 32 7.739 6.507 7.656 241 HE2 PHE 32 HE2 PHE 32 4.672 9.462 7.674 242 HZ PHE 32 HZ PHE 32 6.681 8.472 8.693 243 H THR 33 H THR 33 6.892 8.685 3.220 244 HA THR 33 HA THR 33 5.007 10.880 3.093 245 HB THR 33 HB THR 33 8.004 11.113 3.384 246 HG1 THR 33 HG1 THR 33 7.451 9.543 4.826 247 HG21 THR 33 HG21 THR 33 7.372 12.998 4.833 248 HG22 THR 33 HG22 THR 33 5.671 12.585 4.605 249 HG23 THR 33 HG23 THR 33 6.627 13.160 3.236 250 H PHE 34 H PHE 34 5.373 12.613 1.554 251 HA PHE 34 HA PHE 34 7.063 11.934 -0.737 252 HB2 PHE 34 HB2 PHE 34 4.638 11.669 -1.264 253 HB3 PHE 34 HB1 PHE 34 4.381 13.351 -0.816 254 HD1 PHE 34 HD1 PHE 34 5.938 11.100 -3.262 255 HD2 PHE 34 HD2 PHE 34 4.930 15.124 -2.328 256 HE1 PHE 34 HE1 PHE 34 6.445 11.762 -5.568 257 HE2 PHE 34 HE2 PHE 34 5.442 15.792 -4.636 258 HZ PHE 34 HZ PHE 34 6.201 14.110 -6.260 259 H THR 35 H THR 35 8.749 13.244 -0.292 260 HA THR 35 HA THR 35 8.259 16.090 -0.339 261 HB THR 35 HB THR 35 9.763 14.836 1.987 262 HG1 THR 35 HG1 THR 35 7.185 15.435 1.589 263 HG21 THR 35 HG21 THR 35 9.130 17.737 1.383 264 HG22 THR 35 HG22 THR 35 10.727 16.995 1.275 265 HG23 THR 35 HG23 THR 35 9.925 17.139 2.840 Start of MODEL 3 1 H1 ASP 1 HT1 ASP 1 6.607 -13.313 1.566 2 H2 ASP 1 HT2 ASP 1 5.187 -12.404 1.430 3 H3 ASP 1 HT3 ASP 1 6.395 -11.882 2.436 4 HA ASP 1 HA ASP 1 7.833 -11.479 0.585 5 HB2 ASP 1 HB2 ASP 1 6.956 -11.615 -1.703 6 HB3 ASP 1 HB1 ASP 1 6.843 -13.196 -0.945 7 H CYS 2 H CYS 2 7.940 -9.334 0.215 8 HA CYS 2 HA CYS 2 5.689 -7.724 1.132 9 HB2 CYS 2 HB2 CYS 2 7.305 -6.024 1.308 10 HB3 CYS 2 HB1 CYS 2 7.961 -7.451 2.093 11 H ARG 3 H ARG 3 5.934 -5.567 -0.008 12 HA ARG 3 HA ARG 3 6.076 -6.009 -2.869 13 HB2 ARG 3 HB2 ARG 3 4.349 -4.178 -1.256 14 HB3 ARG 3 HB1 ARG 3 4.701 -3.796 -2.930 15 HG2 ARG 3 HG2 ARG 3 2.625 -4.909 -2.958 16 HG3 ARG 3 HG1 ARG 3 3.797 -6.121 -3.473 17 HD2 ARG 3 HD2 ARG 3 3.886 -6.909 -1.119 18 HD3 ARG 3 HD1 ARG 3 2.578 -5.763 -0.787 19 HE ARG 3 HE ARG 3 1.126 -7.024 -2.081 20 HH11 ARG 3 HH11 ARG 3 4.333 -8.520 -1.957 21 HH12 ARG 3 HH12 ARG 3 3.789 -10.110 -2.156 22 HH21 ARG 3 HH21 ARG 3 0.339 -9.258 -2.372 23 HH22 ARG 3 HH22 ARG 3 1.459 -10.530 -2.421 24 H TYR 4 H TYR 4 7.408 -4.831 -3.996 25 HA TYR 4 HA TYR 4 9.094 -3.014 -2.589 26 HB2 TYR 4 HB2 TYR 4 9.210 -4.498 -5.193 27 HB3 TYR 4 HB1 TYR 4 10.368 -3.258 -4.751 28 HD1 TYR 4 HD1 TYR 4 11.511 -3.572 -2.413 29 HD2 TYR 4 HD2 TYR 4 9.657 -6.721 -4.588 30 HE1 TYR 4 HE1 TYR 4 12.806 -5.208 -1.124 31 HE2 TYR 4 HE2 TYR 4 10.953 -8.373 -3.299 32 HH TYR 4 HH TYR 4 13.119 -8.399 -2.030 33 H MET 5 H MET 5 9.727 -1.569 -5.076 34 HA MET 5 HA MET 5 7.681 0.362 -4.709 35 HB2 MET 5 HB2 MET 5 10.170 0.758 -5.392 36 HB3 MET 5 HB1 MET 5 9.604 0.431 -7.016 37 HG2 MET 5 HG2 MET 5 7.968 2.235 -6.802 38 HG3 MET 5 HG1 MET 5 8.565 2.565 -5.178 39 HE1 MET 5 HE1 MET 5 8.373 4.977 -6.808 40 HE2 MET 5 HE2 MET 5 10.002 5.675 -6.771 41 HE3 MET 5 HE3 MET 5 9.332 4.937 -5.320 42 H PHE 6 H PHE 6 5.992 0.855 -5.827 43 HA PHE 6 HA PHE 6 4.290 0.798 -7.282 44 HB2 PHE 6 HB2 PHE 6 6.072 -0.856 -9.109 45 HB3 PHE 6 HB1 PHE 6 4.501 -0.205 -9.559 46 HD1 PHE 6 HD1 PHE 6 8.015 0.501 -9.057 47 HD2 PHE 6 HD2 PHE 6 4.214 2.237 -9.835 48 HE1 PHE 6 HE1 PHE 6 9.122 2.555 -9.745 49 HE2 PHE 6 HE2 PHE 6 5.314 4.322 -10.549 50 HZ PHE 6 HZ PHE 6 7.774 4.492 -10.510 51 H GLY 7 H GLY 7 5.318 -1.577 -5.464 52 HA2 GLY 7 HA2 GLY 7 3.413 -3.590 -6.279 53 HA3 GLY 7 HA1 GLY 7 4.460 -3.654 -4.865 54 H ASP 8 H ASP 8 1.668 -4.195 -4.963 55 HA ASP 8 HA ASP 8 0.093 -1.941 -4.170 56 HB2 ASP 8 HB2 ASP 8 -0.978 -3.573 -5.300 57 HB3 ASP 8 HB1 ASP 8 -0.339 -4.871 -4.281 58 H CYS 9 H CYS 9 -0.671 -1.386 -2.235 59 HA CYS 9 HA CYS 9 0.154 -2.951 0.061 60 HB2 CYS 9 HB2 CYS 9 1.453 -1.215 1.052 61 HB3 CYS 9 HB1 CYS 9 1.955 -1.493 -0.630 62 H GLU 10 H GLU 10 -1.048 -2.520 1.915 63 HA GLU 10 HA GLU 10 -3.180 -0.510 1.674 64 HB2 GLU 10 HB2 GLU 10 -2.975 -2.865 3.540 65 HB3 GLU 10 HB1 GLU 10 -4.345 -1.789 3.353 66 HG2 GLU 10 HG2 GLU 10 -4.684 -2.631 1.094 67 HG3 GLU 10 HG1 GLU 10 -3.302 -3.714 1.305 68 H LYS 11 H LYS 11 -0.537 -1.896 3.507 69 HA LYS 11 HA LYS 11 -0.475 0.374 5.302 70 HB2 LYS 11 HB2 LYS 11 -0.101 -1.170 7.136 71 HB3 LYS 11 HB1 LYS 11 -1.668 -1.453 6.415 72 HG2 LYS 11 HG2 LYS 11 -0.238 -3.231 5.019 73 HG3 LYS 11 HG1 LYS 11 0.771 -3.114 6.458 74 HD2 LYS 11 HD2 LYS 11 -0.663 -4.887 6.939 75 HD3 LYS 11 HD1 LYS 11 -1.400 -3.505 7.752 76 HE2 LYS 11 HE2 LYS 11 -3.147 -4.734 6.632 77 HE3 LYS 11 HE1 LYS 11 -2.903 -3.213 5.779 78 HZ1 LYS 11 HZ1 LYS 11 -3.124 -5.011 4.196 79 HZ2 LYS 11 HZ2 LYS 11 -1.925 -5.899 4.952 80 HZ3 LYS 11 HZ3 LYS 11 -1.512 -4.484 4.125 81 H ASP 12 H ASP 12 1.645 0.035 6.525 82 HA ASP 12 HA ASP 12 3.674 0.040 4.460 83 HB2 ASP 12 HB2 ASP 12 4.005 0.441 7.432 84 HB3 ASP 12 HB1 ASP 12 5.297 0.643 6.252 85 H GLU 13 H GLU 13 2.466 -2.241 6.518 86 HA GLU 13 HA GLU 13 4.718 -3.948 6.952 87 HB2 GLU 13 HB2 GLU 13 1.819 -4.664 6.753 88 HB3 GLU 13 HB1 GLU 13 3.068 -5.655 7.440 89 HG2 GLU 13 HG2 GLU 13 3.455 -4.139 9.266 90 HG3 GLU 13 HG1 GLU 13 2.371 -2.945 8.560 91 H ASP 14 H ASP 14 2.539 -3.366 4.360 92 HA ASP 14 HA ASP 14 2.873 -5.882 3.068 93 HB2 ASP 14 HB2 ASP 14 1.819 -3.273 1.910 94 HB3 ASP 14 HB1 ASP 14 1.805 -4.868 1.163 95 H CYS 15 H CYS 15 4.575 -2.902 3.133 96 HA CYS 15 HA CYS 15 6.086 -3.549 0.723 97 HB2 CYS 15 HB2 CYS 15 6.451 -1.149 2.492 98 HB3 CYS 15 HB1 CYS 15 6.902 -1.357 0.817 99 H CYS 16 H CYS 16 8.359 -3.651 0.816 100 HA CYS 16 HA CYS 16 9.439 -4.735 3.175 101 HB2 CYS 16 HB2 CYS 16 10.540 -4.189 0.497 102 HB3 CYS 16 HB1 CYS 16 11.660 -4.329 1.769 103 H LYS 17 H LYS 17 11.762 -3.982 3.470 104 HA LYS 17 HA LYS 17 11.709 -2.210 5.581 105 HB2 LYS 17 HB2 LYS 17 14.115 -2.850 3.912 106 HB3 LYS 17 HB1 LYS 17 14.090 -2.336 5.593 107 HG2 LYS 17 HG2 LYS 17 12.872 -4.311 6.163 108 HG3 LYS 17 HG1 LYS 17 12.956 -4.884 4.506 109 HD2 LYS 17 HD2 LYS 17 15.432 -4.826 4.628 110 HD3 LYS 17 HD1 LYS 17 15.310 -4.382 6.330 111 HE2 LYS 17 HE2 LYS 17 14.169 -6.460 6.829 112 HE3 LYS 17 HE1 LYS 17 14.192 -6.905 5.126 113 HZ1 LYS 17 HZ1 LYS 17 15.942 -8.002 6.374 114 HZ2 LYS 17 HZ2 LYS 17 16.586 -6.537 6.849 115 HZ3 LYS 17 HZ3 LYS 17 16.603 -6.985 5.212 116 H HIS 18 H HIS 18 13.284 -1.649 2.593 117 HA HIS 18 HA HIS 18 13.891 1.122 3.197 118 HB2 HIS 18 HB2 HIS 18 14.266 -0.340 0.576 119 HB3 HIS 18 HB1 HIS 18 14.931 1.235 0.973 120 HD1 HIS 18 HD1 HIS 18 15.871 -2.215 0.889 121 HD2 HIS 18 HD2 HIS 18 16.712 1.010 3.362 122 HE1 HIS 18 HE1 HIS 18 17.960 -2.837 2.153 123 H LEU 19 H LEU 19 10.986 0.180 2.685 124 HA LEU 19 HA LEU 19 10.302 2.413 0.935 125 HB2 LEU 19 HB2 LEU 19 9.217 -0.390 0.702 126 HB3 LEU 19 HB1 LEU 19 8.510 0.996 -0.087 127 HG LEU 19 HG LEU 19 11.034 1.140 -1.030 128 HD11 LEU 19 HD11 LEU 19 11.774 -1.072 -1.693 129 HD12 LEU 19 HD12 LEU 19 10.523 -1.797 -0.685 130 HD13 LEU 19 HD13 LEU 19 11.820 -0.853 0.058 131 HD21 LEU 19 HD21 LEU 19 8.791 -0.499 -2.151 132 HD22 LEU 19 HD22 LEU 19 10.180 0.100 -3.055 133 HD23 LEU 19 HD23 LEU 19 9.032 1.236 -2.348 134 H GLY 20 H GLY 20 7.870 2.647 0.962 135 HA2 GLY 20 HA2 GLY 20 6.617 1.929 3.472 136 HA3 GLY 20 HA1 GLY 20 6.845 3.652 3.128 137 H CYS 21 H CYS 21 4.281 2.520 3.358 138 HA CYS 21 HA CYS 21 3.422 1.976 0.645 139 HB2 CYS 21 HB2 CYS 21 2.479 0.616 2.395 140 HB3 CYS 21 HB1 CYS 21 1.916 2.044 3.254 141 H LYS 22 H LYS 22 2.575 3.429 -0.714 142 HA LYS 22 HA LYS 22 1.636 5.917 0.426 143 HB2 LYS 22 HB2 LYS 22 2.236 5.187 -2.424 144 HB3 LYS 22 HB1 LYS 22 1.501 6.704 -1.924 145 HG2 LYS 22 HG2 LYS 22 4.073 5.635 -1.024 146 HG3 LYS 22 HG1 LYS 22 3.933 6.874 -2.297 147 HD2 LYS 22 HD2 LYS 22 2.803 8.316 -0.568 148 HD3 LYS 22 HD1 LYS 22 3.146 7.075 0.625 149 HE2 LYS 22 HE2 LYS 22 5.539 7.284 0.241 150 HE3 LYS 22 HE1 LYS 22 5.255 8.455 -1.039 151 HZ1 LYS 22 HZ1 LYS 22 4.505 10.039 0.560 152 HZ2 LYS 22 HZ2 LYS 22 5.968 9.373 1.117 153 HZ3 LYS 22 HZ3 LYS 22 4.516 8.896 1.804 154 H ARG 23 H ARG 23 -0.222 5.829 1.039 155 HA ARG 23 HA ARG 23 -2.130 3.973 0.064 156 HB2 ARG 23 HB2 ARG 23 -2.447 6.283 1.974 157 HB3 ARG 23 HB1 ARG 23 -3.704 5.122 1.606 158 HG2 ARG 23 HG2 ARG 23 -2.862 4.291 3.614 159 HG3 ARG 23 HG1 ARG 23 -1.956 3.402 2.375 160 HD2 ARG 23 HD2 ARG 23 -0.017 4.645 2.734 161 HD3 ARG 23 HD1 ARG 23 -0.869 5.846 3.716 162 HE ARG 23 HE ARG 23 -1.368 3.679 5.106 163 HH11 ARG 23 HH11 ARG 23 1.788 4.649 3.758 164 HH12 ARG 23 HH12 ARG 23 2.640 3.810 4.971 165 HH21 ARG 23 HH21 ARG 23 -0.143 2.648 6.730 166 HH22 ARG 23 HH22 ARG 23 1.572 2.770 6.706 167 H LYS 24 H LYS 24 -1.029 6.711 -1.260 168 HA LYS 24 HA LYS 24 -3.634 7.770 -2.078 169 HB2 LYS 24 HB2 LYS 24 -0.854 8.755 -2.777 170 HB3 LYS 24 HB1 LYS 24 -2.363 9.584 -3.127 171 HG2 LYS 24 HG2 LYS 24 -1.191 9.060 -0.398 172 HG3 LYS 24 HG1 LYS 24 -1.279 10.614 -1.229 173 HD2 LYS 24 HD2 LYS 24 -3.715 10.528 -1.156 174 HD3 LYS 24 HD1 LYS 24 -3.642 8.942 -0.387 175 HE2 LYS 24 HE2 LYS 24 -2.450 9.962 1.513 176 HE3 LYS 24 HE1 LYS 24 -2.642 11.541 0.759 177 HZ1 LYS 24 HZ1 LYS 24 -5.033 11.264 0.875 178 HZ2 LYS 24 HZ2 LYS 24 -4.351 11.124 2.414 179 HZ3 LYS 24 HZ3 LYS 24 -4.843 9.745 1.579 180 H MET 25 H MET 25 -0.945 5.956 -3.148 181 HA MET 25 HA MET 25 -2.066 5.851 -5.841 182 HB2 MET 25 HB2 MET 25 0.784 5.460 -4.942 183 HB3 MET 25 HB1 MET 25 0.178 5.197 -6.542 184 HG2 MET 25 HG2 MET 25 0.133 7.835 -5.104 185 HG3 MET 25 HG1 MET 25 1.280 7.359 -6.354 186 HE1 MET 25 HE1 MET 25 0.600 6.938 -8.909 187 HE2 MET 25 HE2 MET 25 -1.041 7.113 -9.527 188 HE3 MET 25 HE3 MET 25 -0.652 5.788 -8.433 189 H LYS 26 H LYS 26 -1.692 4.126 -3.043 190 HA LYS 26 HA LYS 26 -1.991 2.024 -2.374 191 HB2 LYS 26 HB2 LYS 26 -3.036 1.485 -5.163 192 HB3 LYS 26 HB1 LYS 26 -3.212 0.419 -3.782 193 HG2 LYS 26 HG2 LYS 26 -4.456 3.118 -4.184 194 HG3 LYS 26 HG1 LYS 26 -5.269 1.558 -3.994 195 HD2 LYS 26 HD2 LYS 26 -4.305 1.405 -1.716 196 HD3 LYS 26 HD1 LYS 26 -3.636 3.017 -1.949 197 HE2 LYS 26 HE2 LYS 26 -5.934 3.884 -2.282 198 HE3 LYS 26 HE1 LYS 26 -6.561 2.274 -1.932 199 HZ1 LYS 26 HZ1 LYS 26 -5.521 2.435 0.285 200 HZ2 LYS 26 HZ2 LYS 26 -6.642 3.665 0.024 201 HZ3 LYS 26 HZ3 LYS 26 -5.009 3.995 -0.098 202 H TYR 27 H TYR 27 0.425 2.826 -3.353 203 HA TYR 27 HA TYR 27 1.521 0.204 -3.622 204 HB2 TYR 27 HB2 TYR 27 3.024 0.562 -5.484 205 HB3 TYR 27 HB1 TYR 27 1.364 0.704 -5.992 206 HD1 TYR 27 HD1 TYR 27 0.777 2.537 -7.340 207 HD2 TYR 27 HD2 TYR 27 4.339 2.775 -5.028 208 HE1 TYR 27 HE1 TYR 27 1.395 4.615 -8.491 209 HE2 TYR 27 HE2 TYR 27 4.951 4.852 -6.165 210 HH TYR 27 HH TYR 27 4.481 5.914 -8.333 211 H CYS 28 H CYS 28 3.747 0.048 -3.423 212 HA CYS 28 HA CYS 28 4.591 1.676 -1.224 213 HB2 CYS 28 HB2 CYS 28 6.044 -0.562 -2.624 214 HB3 CYS 28 HB1 CYS 28 6.419 0.111 -1.041 215 H ALA 29 H ALA 29 5.957 3.259 -1.266 216 HA ALA 29 HA ALA 29 7.577 3.767 -3.661 217 HB1 ALA 29 HB1 ALA 29 6.399 5.734 -1.676 218 HB2 ALA 29 HB2 ALA 29 5.886 5.514 -3.351 219 HB3 ALA 29 HB3 ALA 29 7.494 6.154 -2.995 220 H TRP 30 H TRP 30 9.467 5.467 -2.552 221 HA TRP 30 HA TRP 30 10.846 3.513 -1.024 222 HB2 TRP 30 HB2 TRP 30 11.710 6.235 -1.934 223 HB3 TRP 30 HB1 TRP 30 12.747 5.130 -1.047 224 HD1 TRP 30 HD TRP 30 11.759 6.033 -4.425 225 HE1 TRP 30 HE1 TRP 30 12.661 4.266 -6.117 226 HE3 TRP 30 HE3 TRP 30 12.959 2.545 -1.177 227 HZ2 TRP 30 HZ2 TRP 30 13.738 1.659 -5.990 228 HZ3 TRP 30 HZ3 TRP 30 13.943 0.349 -1.938 229 HH2 TRP 30 HH TRP 30 14.310 -0.054 -4.319 230 H ASP 31 H ASP 31 8.577 5.538 0.018 231 HA ASP 31 HA ASP 31 9.474 5.515 2.661 232 HB2 ASP 31 HB2 ASP 31 9.440 7.861 3.061 233 HB3 ASP 31 HB1 ASP 31 10.515 7.558 1.694 234 H PHE 32 H PHE 32 7.755 5.994 3.910 235 HA PHE 32 HA PHE 32 5.160 5.995 2.562 236 HB2 PHE 32 HB2 PHE 32 4.183 5.633 4.901 237 HB3 PHE 32 HB1 PHE 32 5.090 4.311 4.207 238 HD1 PHE 32 HD1 PHE 32 7.158 3.572 5.218 239 HD2 PHE 32 HD2 PHE 32 5.021 6.882 6.799 240 HE1 PHE 32 HE1 PHE 32 8.471 3.419 7.281 241 HE2 PHE 32 HE2 PHE 32 6.343 6.747 8.873 242 HZ PHE 32 HZ PHE 32 8.069 5.008 9.114 243 H THR 33 H THR 33 7.197 7.940 4.546 244 HA THR 33 HA THR 33 6.051 10.303 3.681 245 HB THR 33 HB THR 33 4.335 9.648 5.499 246 HG1 THR 33 HG1 THR 33 4.093 11.667 5.957 247 HG21 THR 33 HG21 THR 33 5.937 8.617 7.084 248 HG22 THR 33 HG22 THR 33 4.991 9.902 7.836 249 HG23 THR 33 HG23 THR 33 6.658 10.204 7.351 250 H PHE 34 H PHE 34 7.306 12.100 4.768 251 HA PHE 34 HA PHE 34 10.059 11.378 4.999 252 HB2 PHE 34 HB2 PHE 34 9.309 13.501 3.971 253 HB3 PHE 34 HB1 PHE 34 8.669 14.024 5.520 254 HD1 PHE 34 HD1 PHE 34 10.144 14.847 7.247 255 HD2 PHE 34 HD2 PHE 34 11.697 13.446 3.545 256 HE1 PHE 34 HE1 PHE 34 12.304 15.901 7.764 257 HE2 PHE 34 HE2 PHE 34 13.864 14.496 4.059 258 HZ PHE 34 HZ PHE 34 14.168 15.722 6.168 259 H THR 35 H THR 35 10.697 10.347 6.786 260 HA THR 35 HA THR 35 9.591 11.153 9.355 261 HB THR 35 HB THR 35 10.682 8.968 10.107 262 HG1 THR 35 HG1 THR 35 11.584 7.762 8.640 263 HG21 THR 35 HG21 THR 35 8.838 7.606 9.211 264 HG22 THR 35 HG22 THR 35 8.500 8.856 8.015 265 HG23 THR 35 HG23 THR 35 8.259 9.189 9.729 Start of MODEL 4 1 H1 ASP 1 HT1 ASP 1 8.069 -13.745 1.399 2 H2 ASP 1 HT2 ASP 1 6.661 -12.871 1.082 3 H3 ASP 1 HT3 ASP 1 7.554 -12.518 2.455 4 HA ASP 1 HA ASP 1 9.377 -11.729 1.078 5 HB2 ASP 1 HB2 ASP 1 9.042 -11.435 -1.312 6 HB3 ASP 1 HB1 ASP 1 8.741 -13.125 -0.935 7 H CYS 2 H CYS 2 9.336 -9.388 0.522 8 HA CYS 2 HA CYS 2 6.834 -8.234 1.410 9 HB2 CYS 2 HB2 CYS 2 8.192 -6.196 1.580 10 HB3 CYS 2 HB1 CYS 2 8.593 -7.439 2.748 11 H ARG 3 H ARG 3 6.212 -6.344 0.398 12 HA ARG 3 HA ARG 3 6.276 -6.771 -2.461 13 HB2 ARG 3 HB2 ARG 3 4.181 -6.301 -1.039 14 HB3 ARG 3 HB1 ARG 3 4.716 -4.631 -1.019 15 HG2 ARG 3 HG2 ARG 3 3.034 -4.988 -2.735 16 HG3 ARG 3 HG1 ARG 3 4.599 -4.561 -3.443 17 HD2 ARG 3 HD2 ARG 3 3.448 -6.411 -4.647 18 HD3 ARG 3 HD1 ARG 3 5.029 -6.861 -4.037 19 HE ARG 3 HE ARG 3 2.478 -7.619 -2.747 20 HH11 ARG 3 HH11 ARG 3 5.828 -8.431 -3.592 21 HH12 ARG 3 HH12 ARG 3 5.765 -10.001 -2.926 22 HH21 ARG 3 HH21 ARG 3 2.373 -9.779 -1.901 23 HH22 ARG 3 HH22 ARG 3 3.723 -10.806 -2.005 24 H TYR 4 H TYR 4 7.421 -5.489 -3.901 25 HA TYR 4 HA TYR 4 9.108 -3.518 -2.744 26 HB2 TYR 4 HB2 TYR 4 8.964 -4.892 -5.393 27 HB3 TYR 4 HB1 TYR 4 10.111 -3.641 -5.038 28 HD1 TYR 4 HD1 TYR 4 11.394 -4.117 -2.576 29 HD2 TYR 4 HD2 TYR 4 9.810 -7.045 -5.258 30 HE1 TYR 4 HE1 TYR 4 12.924 -5.753 -1.688 31 HE2 TYR 4 HE2 TYR 4 11.354 -8.706 -4.319 32 HH TYR 4 HH TYR 4 13.527 -8.751 -3.116 33 H MET 5 H MET 5 9.544 -1.962 -5.018 34 HA MET 5 HA MET 5 7.603 0.067 -4.569 35 HB2 MET 5 HB2 MET 5 10.109 0.294 -5.284 36 HB3 MET 5 HB1 MET 5 9.475 0.067 -6.904 37 HG2 MET 5 HG2 MET 5 8.046 1.987 -6.661 38 HG3 MET 5 HG1 MET 5 8.574 2.174 -4.989 39 HE1 MET 5 HE1 MET 5 10.240 5.262 -6.599 40 HE2 MET 5 HE2 MET 5 9.339 4.648 -5.221 41 HE3 MET 5 HE3 MET 5 8.610 4.610 -6.835 42 H PHE 6 H PHE 6 5.985 0.799 -5.701 43 HA PHE 6 HA PHE 6 4.279 0.934 -7.139 44 HB2 PHE 6 HB2 PHE 6 5.969 -0.714 -9.035 45 HB3 PHE 6 HB1 PHE 6 4.449 0.063 -9.462 46 HD1 PHE 6 HD1 PHE 6 4.308 2.529 -9.498 47 HD2 PHE 6 HD2 PHE 6 7.982 0.483 -8.931 48 HE1 PHE 6 HE1 PHE 6 5.541 4.585 -10.073 49 HE2 PHE 6 HE2 PHE 6 9.222 2.497 -9.476 50 HZ PHE 6 HZ PHE 6 8.006 4.575 -10.069 51 H GLY 7 H GLY 7 5.021 -1.588 -5.457 52 HA2 GLY 7 HA2 GLY 7 2.996 -3.350 -6.509 53 HA3 GLY 7 HA1 GLY 7 4.004 -3.634 -5.089 54 H ASP 8 H ASP 8 1.055 -3.593 -5.661 55 HA ASP 8 HA ASP 8 -0.297 -1.495 -4.399 56 HB2 ASP 8 HB2 ASP 8 -1.435 -2.962 -5.720 57 HB3 ASP 8 HB1 ASP 8 -0.994 -4.390 -4.779 58 H CYS 9 H CYS 9 -1.068 -1.189 -2.367 59 HA CYS 9 HA CYS 9 -0.145 -3.032 -0.332 60 HB2 CYS 9 HB2 CYS 9 1.218 -1.420 0.813 61 HB3 CYS 9 HB1 CYS 9 1.660 -1.566 -0.903 62 H GLU 10 H GLU 10 -1.109 -2.754 1.665 63 HA GLU 10 HA GLU 10 -3.340 -0.851 1.776 64 HB2 GLU 10 HB2 GLU 10 -3.026 -3.635 2.860 65 HB3 GLU 10 HB1 GLU 10 -4.243 -2.531 3.483 66 HG2 GLU 10 HG2 GLU 10 -4.038 -3.230 0.576 67 HG3 GLU 10 HG1 GLU 10 -4.998 -4.176 1.711 68 H LYS 11 H LYS 11 -0.610 -2.367 3.394 69 HA LYS 11 HA LYS 11 -0.472 -0.093 5.153 70 HB2 LYS 11 HB2 LYS 11 0.278 -1.699 6.966 71 HB3 LYS 11 HB1 LYS 11 -1.444 -1.631 6.644 72 HG2 LYS 11 HG2 LYS 11 -1.313 -3.713 5.399 73 HG3 LYS 11 HG1 LYS 11 0.437 -3.758 5.625 74 HD2 LYS 11 HD2 LYS 11 0.189 -4.004 7.993 75 HD3 LYS 11 HD1 LYS 11 -1.544 -3.705 7.885 76 HE2 LYS 11 HE2 LYS 11 -1.864 -5.785 6.688 77 HE3 LYS 11 HE1 LYS 11 -0.122 -6.055 6.644 78 HZ1 LYS 11 HZ1 LYS 11 -0.058 -6.412 8.950 79 HZ2 LYS 11 HZ2 LYS 11 -1.408 -7.283 8.423 80 HZ3 LYS 11 HZ3 LYS 11 -1.617 -5.806 9.187 81 H ASP 12 H ASP 12 1.661 -0.010 6.119 82 HA ASP 12 HA ASP 12 3.572 -0.151 3.999 83 HB2 ASP 12 HB2 ASP 12 3.972 0.512 6.921 84 HB3 ASP 12 HB1 ASP 12 5.157 0.777 5.645 85 H GLU 13 H GLU 13 2.528 -2.223 6.329 86 HA GLU 13 HA GLU 13 4.833 -3.708 7.040 87 HB2 GLU 13 HB2 GLU 13 2.478 -3.621 8.105 88 HB3 GLU 13 HB1 GLU 13 2.087 -4.734 6.793 89 HG2 GLU 13 HG2 GLU 13 3.452 -6.427 7.637 90 HG3 GLU 13 HG1 GLU 13 4.281 -5.328 8.744 91 H ASP 14 H ASP 14 2.626 -3.680 4.382 92 HA ASP 14 HA ASP 14 3.054 -6.310 3.433 93 HB2 ASP 14 HB2 ASP 14 2.125 -3.888 1.854 94 HB3 ASP 14 HB1 ASP 14 1.996 -5.584 1.421 95 H CYS 15 H CYS 15 4.615 -3.216 2.976 96 HA CYS 15 HA CYS 15 6.260 -4.396 0.901 97 HB2 CYS 15 HB2 CYS 15 5.953 -1.502 1.688 98 HB3 CYS 15 HB1 CYS 15 6.923 -2.133 0.366 99 H CYS 16 H CYS 16 8.523 -3.730 0.850 100 HA CYS 16 HA CYS 16 9.861 -4.696 3.084 101 HB2 CYS 16 HB2 CYS 16 11.072 -3.082 0.871 102 HB3 CYS 16 HB1 CYS 16 11.811 -4.371 1.748 103 H LYS 17 H LYS 17 11.872 -3.398 3.850 104 HA LYS 17 HA LYS 17 10.770 -1.334 5.553 105 HB2 LYS 17 HB2 LYS 17 13.548 -2.476 5.465 106 HB3 LYS 17 HB1 LYS 17 12.842 -1.519 6.766 107 HG2 LYS 17 HG2 LYS 17 11.067 -3.183 6.865 108 HG3 LYS 17 HG1 LYS 17 12.012 -4.200 5.814 109 HD2 LYS 17 HD2 LYS 17 13.869 -4.290 7.357 110 HD3 LYS 17 HD1 LYS 17 13.056 -3.173 8.454 111 HE2 LYS 17 HE2 LYS 17 12.900 -5.507 9.194 112 HE3 LYS 17 HE1 LYS 17 11.323 -4.794 8.900 113 HZ1 LYS 17 HZ1 LYS 17 11.273 -5.954 6.740 114 HZ2 LYS 17 HZ2 LYS 17 11.432 -7.022 7.999 115 HZ3 LYS 17 HZ3 LYS 17 12.770 -6.647 7.070 116 H HIS 18 H HIS 18 12.854 -1.612 3.017 117 HA HIS 18 HA HIS 18 13.909 1.095 3.114 118 HB2 HIS 18 HB2 HIS 18 13.989 -0.822 0.744 119 HB3 HIS 18 HB1 HIS 18 14.831 0.704 0.850 120 HD1 HIS 18 HD1 HIS 18 15.772 -2.573 0.895 121 HD2 HIS 18 HD2 HIS 18 16.355 0.500 3.623 122 HE1 HIS 18 HE1 HIS 18 17.792 -3.219 2.252 123 H LEU 19 H LEU 19 10.886 0.169 2.622 124 HA LEU 19 HA LEU 19 10.328 2.338 0.756 125 HB2 LEU 19 HB2 LEU 19 9.145 -0.428 0.677 126 HB3 LEU 19 HB1 LEU 19 8.460 0.910 -0.179 127 HG LEU 19 HG LEU 19 10.947 0.998 -1.183 128 HD11 LEU 19 HD11 LEU 19 11.738 -0.907 0.119 129 HD12 LEU 19 HD12 LEU 19 11.790 -1.204 -1.621 130 HD13 LEU 19 HD13 LEU 19 10.499 -1.912 -0.650 131 HD21 LEU 19 HD21 LEU 19 10.081 -0.249 -3.079 132 HD22 LEU 19 HD22 LEU 19 8.925 0.924 -2.452 133 HD23 LEU 19 HD23 LEU 19 8.726 -0.794 -2.092 134 H GLY 20 H GLY 20 7.907 2.665 0.708 135 HA2 GLY 20 HA2 GLY 20 6.587 2.176 3.236 136 HA3 GLY 20 HA1 GLY 20 6.897 3.855 2.770 137 H CYS 21 H CYS 21 4.336 2.596 3.064 138 HA CYS 21 HA CYS 21 3.384 2.080 0.375 139 HB2 CYS 21 HB2 CYS 21 2.673 0.517 2.078 140 HB3 CYS 21 HB1 CYS 21 2.138 1.811 3.129 141 H LYS 22 H LYS 22 2.613 3.702 -0.854 142 HA LYS 22 HA LYS 22 1.809 6.204 0.379 143 HB2 LYS 22 HB2 LYS 22 1.961 5.370 -2.492 144 HB3 LYS 22 HB1 LYS 22 1.486 6.972 -1.953 145 HG2 LYS 22 HG2 LYS 22 4.016 5.658 -1.327 146 HG3 LYS 22 HG1 LYS 22 3.852 6.772 -2.715 147 HD2 LYS 22 HD2 LYS 22 3.228 8.552 -1.085 148 HD3 LYS 22 HD1 LYS 22 3.468 7.410 0.236 149 HE2 LYS 22 HE2 LYS 22 5.819 7.179 -0.390 150 HE3 LYS 22 HE1 LYS 22 5.583 8.326 -1.706 151 HZ1 LYS 22 HZ1 LYS 22 5.074 8.981 1.135 152 HZ2 LYS 22 HZ2 LYS 22 5.165 10.062 -0.136 153 HZ3 LYS 22 HZ3 LYS 22 6.558 9.252 0.398 154 H ARG 23 H ARG 23 -0.066 6.479 0.951 155 HA ARG 23 HA ARG 23 -2.147 4.612 0.435 156 HB2 ARG 23 HB2 ARG 23 -2.360 7.287 1.803 157 HB3 ARG 23 HB1 ARG 23 -3.430 5.905 1.989 158 HG2 ARG 23 HG2 ARG 23 -0.569 6.103 2.912 159 HG3 ARG 23 HG1 ARG 23 -2.013 6.101 3.927 160 HD2 ARG 23 HD2 ARG 23 -2.542 3.855 3.162 161 HD3 ARG 23 HD1 ARG 23 -1.116 3.898 2.119 162 HE ARG 23 HE ARG 23 0.265 3.994 4.096 163 HH11 ARG 23 HH11 ARG 23 -3.079 3.034 4.702 164 HH12 ARG 23 HH12 ARG 23 -2.706 2.096 6.063 165 HH21 ARG 23 HH21 ARG 23 0.780 2.671 5.986 166 HH22 ARG 23 HH22 ARG 23 -0.501 1.910 6.809 167 H LYS 24 H LYS 24 -0.982 7.274 -1.151 168 HA LYS 24 HA LYS 24 -3.659 7.994 -2.099 169 HB2 LYS 24 HB2 LYS 24 -2.689 9.962 -3.187 170 HB3 LYS 24 HB1 LYS 24 -2.268 9.912 -1.488 171 HG2 LYS 24 HG2 LYS 24 -0.017 9.101 -2.095 172 HG3 LYS 24 HG1 LYS 24 -0.500 9.182 -3.793 173 HD2 LYS 24 HD2 LYS 24 -0.877 11.571 -3.612 174 HD3 LYS 24 HD1 LYS 24 -0.451 11.518 -1.900 175 HE2 LYS 24 HE2 LYS 24 1.800 10.809 -2.463 176 HE3 LYS 24 HE1 LYS 24 1.380 10.777 -4.174 177 HZ1 LYS 24 HZ1 LYS 24 2.572 12.788 -3.596 178 HZ2 LYS 24 HZ2 LYS 24 1.421 13.197 -2.444 179 HZ3 LYS 24 HZ3 LYS 24 1.008 13.165 -4.080 180 H MET 25 H MET 25 -0.912 6.273 -2.975 181 HA MET 25 HA MET 25 -1.722 6.280 -5.790 182 HB2 MET 25 HB2 MET 25 0.971 5.440 -4.668 183 HB3 MET 25 HB1 MET 25 0.478 5.572 -6.317 184 HG2 MET 25 HG2 MET 25 0.789 7.867 -4.413 185 HG3 MET 25 HG1 MET 25 1.858 7.429 -5.731 186 HE1 MET 25 HE1 MET 25 -0.255 8.231 -8.913 187 HE2 MET 25 HE2 MET 25 -0.112 6.673 -8.107 188 HE3 MET 25 HE3 MET 25 1.309 7.702 -8.292 189 H LYS 26 H LYS 26 -1.526 4.439 -2.951 190 HA LYS 26 HA LYS 26 -2.067 2.360 -2.361 191 HB2 LYS 26 HB2 LYS 26 -3.136 2.055 -5.165 192 HB3 LYS 26 HB1 LYS 26 -3.430 0.951 -3.842 193 HG2 LYS 26 HG2 LYS 26 -4.327 3.822 -3.974 194 HG3 LYS 26 HG1 LYS 26 -5.345 2.386 -4.108 195 HD2 LYS 26 HD2 LYS 26 -3.661 3.096 -1.741 196 HD3 LYS 26 HD1 LYS 26 -5.394 3.444 -1.846 197 HE2 LYS 26 HE2 LYS 26 -5.829 1.005 -2.080 198 HE3 LYS 26 HE1 LYS 26 -4.102 0.694 -1.925 199 HZ1 LYS 26 HZ1 LYS 26 -5.880 1.850 0.149 200 HZ2 LYS 26 HZ2 LYS 26 -4.224 1.709 0.312 201 HZ3 LYS 26 HZ3 LYS 26 -5.179 0.318 0.160 202 H TYR 27 H TYR 27 0.332 2.978 -3.177 203 HA TYR 27 HA TYR 27 1.364 0.333 -3.511 204 HB2 TYR 27 HB2 TYR 27 2.829 0.619 -5.417 205 HB3 TYR 27 HB1 TYR 27 1.181 0.853 -5.923 206 HD1 TYR 27 HD1 TYR 27 4.244 2.779 -4.910 207 HD2 TYR 27 HD2 TYR 27 0.706 2.706 -7.271 208 HE1 TYR 27 HE1 TYR 27 4.964 4.797 -6.006 209 HE2 TYR 27 HE2 TYR 27 1.426 4.783 -8.373 210 HH TYR 27 HH TYR 27 4.604 6.026 -7.943 211 H CYS 28 H CYS 28 3.679 0.269 -3.442 212 HA CYS 28 HA CYS 28 4.489 2.234 -1.470 213 HB2 CYS 28 HB2 CYS 28 5.680 -0.453 -2.103 214 HB3 CYS 28 HB1 CYS 28 6.270 0.655 -0.865 215 H ALA 29 H ALA 29 6.197 3.424 -1.482 216 HA ALA 29 HA ALA 29 7.824 3.612 -3.917 217 HB1 ALA 29 HB1 ALA 29 6.275 5.506 -3.759 218 HB2 ALA 29 HB2 ALA 29 7.928 6.057 -3.475 219 HB3 ALA 29 HB3 ALA 29 6.818 5.842 -2.115 220 H TRP 30 H TRP 30 9.843 5.307 -2.825 221 HA TRP 30 HA TRP 30 11.082 3.347 -1.155 222 HB2 TRP 30 HB2 TRP 30 12.151 5.988 -2.128 223 HB3 TRP 30 HB1 TRP 30 13.058 4.835 -1.179 224 HD1 TRP 30 HD TRP 30 12.234 5.679 -4.604 225 HE1 TRP 30 HE1 TRP 30 13.121 3.823 -6.216 226 HE3 TRP 30 HE3 TRP 30 13.143 2.251 -1.203 227 HZ2 TRP 30 HZ2 TRP 30 14.087 1.144 -5.951 228 HZ3 TRP 30 HZ3 TRP 30 14.049 -0.004 -1.838 229 HH2 TRP 30 HH TRP 30 14.501 -0.528 -4.157 230 H ASP 31 H ASP 31 8.854 5.378 -0.228 231 HA ASP 31 HA ASP 31 9.630 5.479 2.443 232 HB2 ASP 31 HB2 ASP 31 9.610 7.840 2.711 233 HB3 ASP 31 HB1 ASP 31 10.804 7.449 1.464 234 H PHE 32 H PHE 32 7.830 6.496 3.510 235 HA PHE 32 HA PHE 32 5.376 6.160 1.964 236 HB2 PHE 32 HB2 PHE 32 4.174 5.818 4.141 237 HB3 PHE 32 HB1 PHE 32 5.223 4.509 3.642 238 HD1 PHE 32 HD1 PHE 32 7.225 4.005 4.923 239 HD2 PHE 32 HD2 PHE 32 4.629 7.172 6.053 240 HE1 PHE 32 HE1 PHE 32 8.272 4.072 7.130 241 HE2 PHE 32 HE2 PHE 32 5.681 7.249 8.259 242 HZ PHE 32 HZ PHE 32 7.508 5.693 8.808 243 H THR 33 H THR 33 7.005 8.384 4.123 244 HA THR 33 HA THR 33 4.940 10.241 3.308 245 HB THR 33 HB THR 33 4.409 9.573 5.640 246 HG1 THR 33 HG1 THR 33 3.691 11.514 5.519 247 HG21 THR 33 HG21 THR 33 6.669 9.106 6.464 248 HG22 THR 33 HG22 THR 33 5.879 10.308 7.486 249 HG23 THR 33 HG23 THR 33 7.089 10.810 6.303 250 H PHE 34 H PHE 34 5.558 12.356 3.129 251 HA PHE 34 HA PHE 34 8.239 12.707 2.227 252 HB2 PHE 34 HB2 PHE 34 7.479 14.982 1.607 253 HB3 PHE 34 HB1 PHE 34 6.399 13.738 1.002 254 HD1 PHE 34 HD1 PHE 34 4.159 13.456 1.994 255 HD2 PHE 34 HD2 PHE 34 6.751 16.601 3.223 256 HE1 PHE 34 HE1 PHE 34 2.254 14.613 3.032 257 HE2 PHE 34 HE2 PHE 34 4.850 17.763 4.265 258 HZ PHE 34 HZ PHE 34 2.599 16.770 4.173 259 H THR 35 H THR 35 9.689 14.311 2.959 260 HA THR 35 HA THR 35 9.662 14.737 5.835 261 HB THR 35 HB THR 35 11.740 15.600 3.802 262 HG1 THR 35 HG1 THR 35 11.096 13.121 4.840 263 HG21 THR 35 HG21 THR 35 11.911 15.034 6.772 264 HG22 THR 35 HG22 THR 35 11.927 16.633 6.029 265 HG23 THR 35 HG23 THR 35 13.257 15.512 5.737 Start of MODEL 5 1 H1 ASP 1 HT1 ASP 1 8.079 -13.229 1.763 2 H2 ASP 1 HT2 ASP 1 6.500 -12.597 1.755 3 H3 ASP 1 HT3 ASP 1 7.715 -11.811 2.602 4 HA ASP 1 HA ASP 1 8.881 -11.289 0.613 5 HB2 ASP 1 HB2 ASP 1 8.262 -13.145 -0.773 6 HB3 ASP 1 HB1 ASP 1 6.555 -12.683 -0.709 7 H CYS 2 H CYS 2 8.719 -9.257 0.495 8 HA CYS 2 HA CYS 2 6.153 -7.973 1.043 9 HB2 CYS 2 HB2 CYS 2 7.647 -6.024 1.412 10 HB3 CYS 2 HB1 CYS 2 7.747 -7.303 2.610 11 H ARG 3 H ARG 3 5.786 -6.015 0.038 12 HA ARG 3 HA ARG 3 6.086 -6.169 -2.815 13 HB2 ARG 3 HB2 ARG 3 4.844 -4.049 -1.069 14 HB3 ARG 3 HB1 ARG 3 4.760 -4.098 -2.814 15 HG2 ARG 3 HG2 ARG 3 3.632 -6.189 -0.984 16 HG3 ARG 3 HG1 ARG 3 2.722 -4.850 -1.674 17 HD2 ARG 3 HD2 ARG 3 3.301 -5.674 -3.928 18 HD3 ARG 3 HD1 ARG 3 4.078 -7.076 -3.190 19 HE ARG 3 HE ARG 3 1.397 -6.620 -2.329 20 HH11 ARG 3 HH11 ARG 3 3.320 -8.194 -4.868 21 HH12 ARG 3 HH12 ARG 3 2.172 -9.400 -5.185 22 HH21 ARG 3 HH21 ARG 3 -0.225 -8.213 -2.843 23 HH22 ARG 3 HH22 ARG 3 0.067 -9.376 -4.040 24 H TYR 4 H TYR 4 7.576 -5.124 -3.981 25 HA TYR 4 HA TYR 4 9.304 -3.262 -2.691 26 HB2 TYR 4 HB2 TYR 4 9.235 -4.671 -5.342 27 HB3 TYR 4 HB1 TYR 4 10.388 -3.410 -4.967 28 HD1 TYR 4 HD1 TYR 4 9.890 -6.857 -5.041 29 HD2 TYR 4 HD2 TYR 4 11.754 -3.855 -2.647 30 HE1 TYR 4 HE1 TYR 4 11.424 -8.536 -4.099 31 HE2 TYR 4 HE2 TYR 4 13.272 -5.519 -1.736 32 HH TYR 4 HH TYR 4 13.374 -7.924 -1.397 33 H MET 5 H MET 5 9.709 -1.782 -5.261 34 HA MET 5 HA MET 5 7.681 0.157 -4.668 35 HB2 MET 5 HB2 MET 5 10.177 0.573 -5.378 36 HB3 MET 5 HB1 MET 5 9.565 0.354 -7.003 37 HG2 MET 5 HG2 MET 5 7.947 2.157 -6.627 38 HG3 MET 5 HG1 MET 5 8.596 2.356 -5.002 39 HE1 MET 5 HE1 MET 5 8.367 4.904 -6.391 40 HE2 MET 5 HE2 MET 5 10.000 5.590 -6.373 41 HE3 MET 5 HE3 MET 5 9.397 4.737 -4.958 42 H PHE 6 H PHE 6 6.010 0.735 -5.739 43 HA PHE 6 HA PHE 6 4.291 0.780 -7.158 44 HB2 PHE 6 HB2 PHE 6 5.964 -0.882 -9.068 45 HB3 PHE 6 HB1 PHE 6 4.411 -0.159 -9.463 46 HD1 PHE 6 HD1 PHE 6 4.207 2.292 -9.624 47 HD2 PHE 6 HD2 PHE 6 7.955 0.390 -9.041 48 HE1 PHE 6 HE1 PHE 6 5.361 4.357 -10.308 49 HE2 PHE 6 HE2 PHE 6 9.121 2.422 -9.696 50 HZ PHE 6 HZ PHE 6 7.826 4.432 -10.349 51 H GLY 7 H GLY 7 5.337 -1.733 -5.508 52 HA2 GLY 7 HA2 GLY 7 3.392 -3.677 -6.287 53 HA3 GLY 7 HA1 GLY 7 4.372 -3.699 -4.820 54 H ASP 8 H ASP 8 1.461 -4.078 -5.273 55 HA ASP 8 HA ASP 8 0.017 -1.806 -4.330 56 HB2 ASP 8 HB2 ASP 8 -0.976 -3.383 -5.646 57 HB3 ASP 8 HB1 ASP 8 -0.711 -4.730 -4.527 58 H CYS 9 H CYS 9 -0.844 -1.412 -2.316 59 HA CYS 9 HA CYS 9 -0.060 -3.180 -0.175 60 HB2 CYS 9 HB2 CYS 9 1.299 -1.535 0.966 61 HB3 CYS 9 HB1 CYS 9 1.838 -1.843 -0.701 62 H GLU 10 H GLU 10 -1.081 -2.723 1.798 63 HA GLU 10 HA GLU 10 -3.171 -0.659 1.730 64 HB2 GLU 10 HB2 GLU 10 -2.941 -3.229 3.284 65 HB3 GLU 10 HB1 GLU 10 -4.122 -1.992 3.644 66 HG2 GLU 10 HG2 GLU 10 -3.935 -3.420 1.011 67 HG3 GLU 10 HG1 GLU 10 -5.010 -3.890 2.326 68 H LYS 11 H LYS 11 -0.491 -2.159 3.478 69 HA LYS 11 HA LYS 11 -0.318 0.188 5.169 70 HB2 LYS 11 HB2 LYS 11 0.298 -1.361 7.031 71 HB3 LYS 11 HB1 LYS 11 -1.389 -1.413 6.564 72 HG2 LYS 11 HG2 LYS 11 -0.809 -3.465 5.193 73 HG3 LYS 11 HG1 LYS 11 0.778 -3.425 5.952 74 HD2 LYS 11 HD2 LYS 11 -0.340 -3.583 8.167 75 HD3 LYS 11 HD1 LYS 11 -1.889 -3.739 7.338 76 HE2 LYS 11 HE2 LYS 11 0.454 -5.652 7.185 77 HE3 LYS 11 HE1 LYS 11 -1.070 -5.921 8.015 78 HZ1 LYS 11 HZ1 LYS 11 -2.172 -5.815 5.792 79 HZ2 LYS 11 HZ2 LYS 11 -1.116 -7.077 5.998 80 HZ3 LYS 11 HZ3 LYS 11 -0.631 -5.777 5.064 81 H ASP 12 H ASP 12 1.835 0.157 6.232 82 HA ASP 12 HA ASP 12 3.851 0.002 4.198 83 HB2 ASP 12 HB2 ASP 12 4.067 0.592 7.137 84 HB3 ASP 12 HB1 ASP 12 5.488 0.489 6.103 85 H GLU 13 H GLU 13 2.677 -2.182 6.392 86 HA GLU 13 HA GLU 13 5.017 -3.763 6.833 87 HB2 GLU 13 HB2 GLU 13 2.135 -4.483 6.997 88 HB3 GLU 13 HB1 GLU 13 3.439 -5.459 7.634 89 HG2 GLU 13 HG2 GLU 13 4.081 -3.613 9.160 90 HG3 GLU 13 HG1 GLU 13 2.714 -2.676 8.568 91 H ASP 14 H ASP 14 2.703 -3.460 4.349 92 HA ASP 14 HA ASP 14 3.110 -6.084 3.280 93 HB2 ASP 14 HB2 ASP 14 1.884 -3.701 1.848 94 HB3 ASP 14 HB1 ASP 14 1.812 -5.423 1.468 95 H CYS 15 H CYS 15 4.511 -2.964 3.010 96 HA CYS 15 HA CYS 15 5.998 -3.641 0.610 97 HB2 CYS 15 HB2 CYS 15 6.349 -1.164 2.310 98 HB3 CYS 15 HB1 CYS 15 6.780 -1.425 0.644 99 H CYS 16 H CYS 16 8.286 -3.629 0.658 100 HA CYS 16 HA CYS 16 9.474 -4.825 2.851 101 HB2 CYS 16 HB2 CYS 16 10.817 -3.290 0.657 102 HB3 CYS 16 HB1 CYS 16 11.535 -4.505 1.631 103 H LYS 17 H LYS 17 11.563 -3.793 3.683 104 HA LYS 17 HA LYS 17 10.621 -1.934 5.640 105 HB2 LYS 17 HB2 LYS 17 13.451 -2.813 5.164 106 HB3 LYS 17 HB1 LYS 17 12.787 -2.106 6.620 107 HG2 LYS 17 HG2 LYS 17 12.055 -4.763 5.460 108 HG3 LYS 17 HG1 LYS 17 13.107 -4.440 6.844 109 HD2 LYS 17 HD2 LYS 17 11.187 -3.380 8.003 110 HD3 LYS 17 HD1 LYS 17 10.170 -3.743 6.614 111 HE2 LYS 17 HE2 LYS 17 10.624 -6.161 6.985 112 HE3 LYS 17 HE1 LYS 17 11.493 -5.720 8.452 113 HZ1 LYS 17 HZ1 LYS 17 8.642 -5.168 7.890 114 HZ2 LYS 17 HZ2 LYS 17 9.459 -4.678 9.271 115 HZ3 LYS 17 HZ3 LYS 17 9.227 -6.319 8.972 116 H HIS 18 H HIS 18 13.041 -1.800 3.245 117 HA HIS 18 HA HIS 18 13.783 0.917 3.584 118 HB2 HIS 18 HB2 HIS 18 14.083 -0.827 1.139 119 HB3 HIS 18 HB1 HIS 18 14.794 0.772 1.296 120 HD1 HIS 18 HD1 HIS 18 15.586 -2.723 1.849 121 HD2 HIS 18 HD2 HIS 18 16.619 0.893 3.618 122 HE1 HIS 18 HE1 HIS 18 17.680 -3.160 3.174 123 H LEU 19 H LEU 19 10.827 -0.105 2.541 124 HA LEU 19 HA LEU 19 10.412 2.325 0.922 125 HB2 LEU 19 HB2 LEU 19 9.223 -0.416 0.599 126 HB3 LEU 19 HB1 LEU 19 8.553 0.991 -0.176 127 HG LEU 19 HG LEU 19 11.068 1.143 -1.099 128 HD11 LEU 19 HD11 LEU 19 10.629 -1.795 -0.731 129 HD12 LEU 19 HD12 LEU 19 11.870 -0.819 0.069 130 HD13 LEU 19 HD13 LEU 19 11.901 -1.041 -1.688 131 HD21 LEU 19 HD21 LEU 19 10.279 0.028 -3.109 132 HD22 LEU 19 HD22 LEU 19 9.085 1.142 -2.442 133 HD23 LEU 19 HD23 LEU 19 8.898 -0.599 -2.211 134 H GLY 20 H GLY 20 7.924 2.598 0.711 135 HA2 GLY 20 HA2 GLY 20 6.583 2.170 3.227 136 HA3 GLY 20 HA1 GLY 20 6.868 3.843 2.730 137 H CYS 21 H CYS 21 4.390 2.558 3.051 138 HA CYS 21 HA CYS 21 3.406 1.974 0.369 139 HB2 CYS 21 HB2 CYS 21 2.619 0.616 2.249 140 HB3 CYS 21 HB1 CYS 21 1.991 2.050 3.044 141 H LYS 22 H LYS 22 2.481 3.464 -0.960 142 HA LYS 22 HA LYS 22 1.878 6.047 0.182 143 HB2 LYS 22 HB2 LYS 22 2.086 5.150 -2.672 144 HB3 LYS 22 HB1 LYS 22 1.470 6.729 -2.203 145 HG2 LYS 22 HG2 LYS 22 4.050 5.604 -1.434 146 HG3 LYS 22 HG1 LYS 22 3.876 6.711 -2.825 147 HD2 LYS 22 HD2 LYS 22 2.969 8.382 -1.184 148 HD3 LYS 22 HD1 LYS 22 3.334 7.274 0.118 149 HE2 LYS 22 HE2 LYS 22 5.714 7.323 -0.486 150 HE3 LYS 22 HE1 LYS 22 5.354 8.425 -1.813 151 HZ1 LYS 22 HZ1 LYS 22 4.789 10.115 -0.311 152 HZ2 LYS 22 HZ2 LYS 22 6.210 9.452 0.338 153 HZ3 LYS 22 HZ3 LYS 22 4.715 9.073 0.993 154 H ARG 23 H ARG 23 0.138 6.471 0.834 155 HA ARG 23 HA ARG 23 -2.126 4.789 0.595 156 HB2 ARG 23 HB2 ARG 23 -1.508 7.349 1.993 157 HB3 ARG 23 HB1 ARG 23 -3.158 6.773 1.899 158 HG2 ARG 23 HG2 ARG 23 -1.978 6.251 3.978 159 HG3 ARG 23 HG1 ARG 23 -2.612 4.806 3.152 160 HD2 ARG 23 HD2 ARG 23 -0.267 4.448 2.351 161 HD3 ARG 23 HD1 ARG 23 0.225 5.814 3.355 162 HE ARG 23 HE ARG 23 -1.262 3.828 4.780 163 HH11 ARG 23 HH11 ARG 23 2.021 4.577 3.647 164 HH12 ARG 23 HH12 ARG 23 2.736 3.747 4.982 165 HH21 ARG 23 HH21 ARG 23 -0.189 2.702 6.499 166 HH22 ARG 23 HH22 ARG 23 1.533 2.703 6.542 167 H LYS 24 H LYS 24 -0.955 7.187 -1.314 168 HA LYS 24 HA LYS 24 -3.632 8.151 -2.032 169 HB2 LYS 24 HB2 LYS 24 -0.933 9.041 -3.037 170 HB3 LYS 24 HB1 LYS 24 -2.469 9.750 -3.506 171 HG2 LYS 24 HG2 LYS 24 -1.409 9.701 -0.688 172 HG3 LYS 24 HG1 LYS 24 -1.222 11.052 -1.796 173 HD2 LYS 24 HD2 LYS 24 -3.922 9.951 -1.020 174 HD3 LYS 24 HD1 LYS 24 -3.095 11.171 -0.071 175 HE2 LYS 24 HE2 LYS 24 -4.675 12.267 -1.513 176 HE3 LYS 24 HE1 LYS 24 -3.058 12.654 -2.068 177 HZ1 LYS 24 HZ1 LYS 24 -4.804 10.583 -3.309 178 HZ2 LYS 24 HZ2 LYS 24 -3.336 11.196 -3.936 179 HZ3 LYS 24 HZ3 LYS 24 -4.680 12.167 -3.823 180 H MET 25 H MET 25 -1.105 6.131 -3.097 181 HA MET 25 HA MET 25 -2.485 5.773 -5.641 182 HB2 MET 25 HB2 MET 25 0.399 5.729 -4.968 183 HB3 MET 25 HB1 MET 25 -0.217 4.893 -6.373 184 HG2 MET 25 HG2 MET 25 -0.488 7.824 -5.772 185 HG3 MET 25 HG1 MET 25 0.564 7.079 -6.982 186 HE1 MET 25 HE1 MET 25 -1.284 9.408 -7.796 187 HE2 MET 25 HE2 MET 25 -1.993 8.782 -9.295 188 HE3 MET 25 HE3 MET 25 -0.294 8.474 -8.920 189 H LYS 26 H LYS 26 -1.643 4.260 -2.785 190 HA LYS 26 HA LYS 26 -1.865 2.226 -1.955 191 HB2 LYS 26 HB2 LYS 26 -3.390 1.592 -4.490 192 HB3 LYS 26 HB1 LYS 26 -3.384 0.610 -3.030 193 HG2 LYS 26 HG2 LYS 26 -4.481 3.394 -3.342 194 HG3 LYS 26 HG1 LYS 26 -5.400 1.910 -3.086 195 HD2 LYS 26 HD2 LYS 26 -3.371 3.021 -1.175 196 HD3 LYS 26 HD1 LYS 26 -5.101 3.326 -1.020 197 HE2 LYS 26 HE2 LYS 26 -3.711 0.633 -0.886 198 HE3 LYS 26 HE1 LYS 26 -4.433 1.502 0.461 199 HZ1 LYS 26 HZ1 LYS 26 -5.934 0.483 -1.880 200 HZ2 LYS 26 HZ2 LYS 26 -6.589 1.205 -0.485 201 HZ3 LYS 26 HZ3 LYS 26 -5.797 -0.285 -0.385 202 H TYR 27 H TYR 27 0.347 2.912 -3.157 203 HA TYR 27 HA TYR 27 1.365 0.254 -3.609 204 HB2 TYR 27 HB2 TYR 27 2.681 0.554 -5.578 205 HB3 TYR 27 HB1 TYR 27 1.034 0.914 -5.976 206 HD1 TYR 27 HD1 TYR 27 4.345 2.477 -5.207 207 HD2 TYR 27 HD2 TYR 27 0.574 3.010 -7.164 208 HE1 TYR 27 HE1 TYR 27 5.204 4.454 -6.345 209 HE2 TYR 27 HE2 TYR 27 1.447 4.984 -8.267 210 HH TYR 27 HH TYR 27 3.165 6.607 -7.948 211 H CYS 28 H CYS 28 3.636 0.052 -3.626 212 HA CYS 28 HA CYS 28 4.591 1.608 -1.393 213 HB2 CYS 28 HB2 CYS 28 5.950 -0.686 -2.804 214 HB3 CYS 28 HB1 CYS 28 6.351 -0.026 -1.224 215 H ALA 29 H ALA 29 5.977 3.151 -1.464 216 HA ALA 29 HA ALA 29 7.638 3.571 -3.841 217 HB1 ALA 29 HB1 ALA 29 7.505 5.992 -3.330 218 HB2 ALA 29 HB2 ALA 29 6.402 5.636 -1.999 219 HB3 ALA 29 HB3 ALA 29 5.913 5.303 -3.663 220 H TRP 30 H TRP 30 9.469 5.375 -2.684 221 HA TRP 30 HA TRP 30 10.774 3.496 -0.938 222 HB2 TRP 30 HB2 TRP 30 11.745 6.117 -2.071 223 HB3 TRP 30 HB1 TRP 30 12.689 5.112 -0.991 224 HD1 TRP 30 HD TRP 30 11.807 5.508 -4.555 225 HE1 TRP 30 HE1 TRP 30 12.886 3.546 -5.929 226 HE3 TRP 30 HE3 TRP 30 13.150 2.657 -0.767 227 HZ2 TRP 30 HZ2 TRP 30 14.156 1.089 -5.373 228 HZ3 TRP 30 HZ3 TRP 30 14.322 0.450 -1.156 229 HH2 TRP 30 HH TRP 30 14.796 -0.290 -3.437 230 H ASP 31 H ASP 31 8.436 5.474 -0.138 231 HA ASP 31 HA ASP 31 9.141 5.632 2.544 232 HB2 ASP 31 HB2 ASP 31 9.334 7.983 2.794 233 HB3 ASP 31 HB1 ASP 31 10.346 7.514 1.430 234 H PHE 32 H PHE 32 7.326 6.765 3.534 235 HA PHE 32 HA PHE 32 4.860 6.283 1.982 236 HB2 PHE 32 HB2 PHE 32 3.649 5.726 4.014 237 HB3 PHE 32 HB1 PHE 32 5.084 4.728 3.899 238 HD1 PHE 32 HD1 PHE 32 3.315 7.258 5.798 239 HD2 PHE 32 HD2 PHE 32 6.975 5.123 5.447 240 HE1 PHE 32 HE1 PHE 32 3.915 7.928 8.086 241 HE2 PHE 32 HE2 PHE 32 7.585 5.792 7.735 242 HZ PHE 32 HZ PHE 32 6.054 7.195 9.057 243 H THR 33 H THR 33 6.512 8.523 4.051 244 HA THR 33 HA THR 33 4.618 10.235 4.949 245 HB THR 33 HB THR 33 6.499 11.966 4.677 246 HG1 THR 33 HG1 THR 33 7.429 10.274 2.999 247 HG21 THR 33 HG21 THR 33 7.770 10.881 6.519 248 HG22 THR 33 HG22 THR 33 6.894 9.379 6.207 249 HG23 THR 33 HG23 THR 33 6.029 10.803 6.768 250 H PHE 34 H PHE 34 3.090 11.384 3.982 251 HA PHE 34 HA PHE 34 3.682 12.433 1.325 252 HB2 PHE 34 HB2 PHE 34 1.254 12.443 0.879 253 HB3 PHE 34 HB1 PHE 34 1.883 10.830 1.183 254 HD1 PHE 34 HD1 PHE 34 1.276 9.672 3.290 255 HD2 PHE 34 HD2 PHE 34 -0.404 13.438 2.243 256 HE1 PHE 34 HE1 PHE 34 -0.529 9.318 4.912 257 HE2 PHE 34 HE2 PHE 34 -2.204 13.092 3.875 258 HZ PHE 34 HZ PHE 34 -2.267 11.029 5.213 259 H THR 35 H THR 35 3.797 14.513 1.085 260 HA THR 35 HA THR 35 2.171 16.352 2.439 261 HB THR 35 HB THR 35 3.640 15.981 4.332 262 HG1 THR 35 HG1 THR 35 4.904 18.261 3.701 263 HG21 THR 35 HG21 THR 35 5.551 15.007 3.162 264 HG22 THR 35 HG22 THR 35 6.058 16.328 4.215 265 HG23 THR 35 HG23 THR 35 5.936 16.585 2.472 Start of MODEL 6 1 H1 ASP 1 HT1 ASP 1 6.787 -13.705 1.090 2 H2 ASP 1 HT2 ASP 1 5.684 -12.812 0.176 3 H3 ASP 1 HT3 ASP 1 5.830 -12.505 1.821 4 HA ASP 1 HA ASP 1 8.071 -11.728 1.485 5 HB2 ASP 1 HB2 ASP 1 8.802 -11.284 -0.864 6 HB3 ASP 1 HB1 ASP 1 8.652 -13.002 -0.514 7 H CYS 2 H CYS 2 8.446 -9.458 0.826 8 HA CYS 2 HA CYS 2 5.982 -7.966 1.132 9 HB2 CYS 2 HB2 CYS 2 7.547 -6.101 1.406 10 HB3 CYS 2 HB1 CYS 2 7.734 -7.370 2.601 11 H ARG 3 H ARG 3 5.833 -5.949 0.054 12 HA ARG 3 HA ARG 3 6.247 -6.298 -2.798 13 HB2 ARG 3 HB2 ARG 3 4.331 -4.753 -1.154 14 HB3 ARG 3 HB1 ARG 3 4.827 -4.014 -2.664 15 HG2 ARG 3 HG2 ARG 3 2.762 -5.265 -2.926 16 HG3 ARG 3 HG1 ARG 3 4.052 -5.963 -3.894 17 HD2 ARG 3 HD2 ARG 3 2.800 -7.721 -2.886 18 HD3 ARG 3 HD1 ARG 3 4.384 -7.657 -2.127 19 HE ARG 3 HE ARG 3 3.164 -6.336 -0.337 20 HH11 ARG 3 HH11 ARG 3 1.567 -8.865 -2.284 21 HH12 ARG 3 HH12 ARG 3 0.588 -9.421 -1.019 22 HH21 ARG 3 HH21 ARG 3 1.739 -7.150 1.445 23 HH22 ARG 3 HH22 ARG 3 0.686 -8.432 1.105 24 H TYR 4 H TYR 4 7.628 -5.152 -3.930 25 HA TYR 4 HA TYR 4 9.229 -3.206 -2.597 26 HB2 TYR 4 HB2 TYR 4 9.346 -4.669 -5.216 27 HB3 TYR 4 HB1 TYR 4 10.451 -3.389 -4.789 28 HD1 TYR 4 HD1 TYR 4 9.834 -6.861 -4.686 29 HD2 TYR 4 HD2 TYR 4 11.822 -3.753 -2.555 30 HE1 TYR 4 HE1 TYR 4 11.276 -8.517 -3.606 31 HE2 TYR 4 HE2 TYR 4 13.267 -5.408 -1.481 32 HH TYR 4 HH TYR 4 13.542 -8.539 -2.590 33 H MET 5 H MET 5 9.799 -1.728 -4.990 34 HA MET 5 HA MET 5 7.770 0.221 -4.740 35 HB2 MET 5 HB2 MET 5 10.251 0.488 -5.462 36 HB3 MET 5 HB1 MET 5 9.664 0.086 -7.062 37 HG2 MET 5 HG2 MET 5 8.102 1.971 -6.925 38 HG3 MET 5 HG1 MET 5 8.772 2.374 -5.345 39 HE1 MET 5 HE1 MET 5 9.714 4.646 -5.638 40 HE2 MET 5 HE2 MET 5 8.690 4.679 -7.082 41 HE3 MET 5 HE3 MET 5 10.362 5.268 -7.153 42 H PHE 6 H PHE 6 6.084 0.733 -5.883 43 HA PHE 6 HA PHE 6 4.385 0.706 -7.354 44 HB2 PHE 6 HB2 PHE 6 6.073 -1.126 -9.087 45 HB3 PHE 6 HB1 PHE 6 4.532 -0.430 -9.569 46 HD1 PHE 6 HD1 PHE 6 8.068 0.137 -9.098 47 HD2 PHE 6 HD2 PHE 6 4.350 1.987 -9.972 48 HE1 PHE 6 HE1 PHE 6 9.264 2.088 -9.900 49 HE2 PHE 6 HE2 PHE 6 5.538 3.977 -10.811 50 HZ PHE 6 HZ PHE 6 8.004 4.040 -10.779 51 H GLY 7 H GLY 7 5.439 -1.875 -5.638 52 HA2 GLY 7 HA2 GLY 7 3.453 -3.792 -6.345 53 HA3 GLY 7 HA1 GLY 7 4.433 -3.773 -4.878 54 H ASP 8 H ASP 8 1.532 -4.218 -5.239 55 HA ASP 8 HA ASP 8 0.179 -1.858 -4.363 56 HB2 ASP 8 HB2 ASP 8 -0.871 -3.481 -5.656 57 HB3 ASP 8 HB1 ASP 8 -0.738 -4.735 -4.418 58 H CYS 9 H CYS 9 -0.653 -1.402 -2.410 59 HA CYS 9 HA CYS 9 -0.025 -3.131 -0.204 60 HB2 CYS 9 HB2 CYS 9 1.364 -1.486 0.918 61 HB3 CYS 9 HB1 CYS 9 1.948 -1.899 -0.713 62 H GLU 10 H GLU 10 -1.190 -2.553 1.659 63 HA GLU 10 HA GLU 10 -3.115 -0.380 1.323 64 HB2 GLU 10 HB2 GLU 10 -3.294 -3.032 2.708 65 HB3 GLU 10 HB1 GLU 10 -4.339 -1.700 3.187 66 HG2 GLU 10 HG2 GLU 10 -4.160 -2.818 0.403 67 HG3 GLU 10 HG1 GLU 10 -5.391 -3.258 1.590 68 H LYS 11 H LYS 11 -0.734 -1.944 3.319 69 HA LYS 11 HA LYS 11 -0.563 0.472 4.897 70 HB2 LYS 11 HB2 LYS 11 0.111 -1.031 6.801 71 HB3 LYS 11 HB1 LYS 11 -1.592 -1.070 6.393 72 HG2 LYS 11 HG2 LYS 11 -1.075 -3.153 5.050 73 HG3 LYS 11 HG1 LYS 11 0.528 -3.116 5.775 74 HD2 LYS 11 HD2 LYS 11 -0.483 -3.278 8.000 75 HD3 LYS 11 HD1 LYS 11 -2.089 -3.298 7.268 76 HE2 LYS 11 HE2 LYS 11 0.084 -5.365 6.901 77 HE3 LYS 11 HE1 LYS 11 -1.393 -5.556 7.836 78 HZ1 LYS 11 HZ1 LYS 11 -1.634 -6.624 5.753 79 HZ2 LYS 11 HZ2 LYS 11 -1.192 -5.285 4.865 80 HZ3 LYS 11 HZ3 LYS 11 -2.656 -5.301 5.736 81 H ASP 12 H ASP 12 1.598 0.516 5.911 82 HA ASP 12 HA ASP 12 3.564 0.343 3.806 83 HB2 ASP 12 HB2 ASP 12 4.147 0.859 6.720 84 HB3 ASP 12 HB1 ASP 12 5.171 1.255 5.351 85 H GLU 13 H GLU 13 2.494 -1.744 6.097 86 HA GLU 13 HA GLU 13 4.852 -3.233 6.681 87 HB2 GLU 13 HB2 GLU 13 2.028 -4.131 6.796 88 HB3 GLU 13 HB1 GLU 13 3.372 -4.789 7.709 89 HG2 GLU 13 HG2 GLU 13 2.083 -2.078 8.074 90 HG3 GLU 13 HG1 GLU 13 2.100 -3.416 9.218 91 H ASP 14 H ASP 14 2.510 -3.148 4.151 92 HA ASP 14 HA ASP 14 2.944 -5.836 3.259 93 HB2 ASP 14 HB2 ASP 14 1.696 -3.580 1.646 94 HB3 ASP 14 HB1 ASP 14 1.604 -5.320 1.401 95 H CYS 15 H CYS 15 4.529 -2.894 3.018 96 HA CYS 15 HA CYS 15 5.999 -3.618 0.608 97 HB2 CYS 15 HB2 CYS 15 6.280 -1.121 2.272 98 HB3 CYS 15 HB1 CYS 15 6.851 -1.413 0.649 99 H CYS 16 H CYS 16 8.233 -3.663 0.709 100 HA CYS 16 HA CYS 16 9.425 -4.896 2.891 101 HB2 CYS 16 HB2 CYS 16 10.797 -3.400 0.686 102 HB3 CYS 16 HB1 CYS 16 11.438 -4.704 1.630 103 H LYS 17 H LYS 17 11.624 -3.952 3.619 104 HA LYS 17 HA LYS 17 11.007 -2.142 5.711 105 HB2 LYS 17 HB2 LYS 17 13.675 -3.063 4.697 106 HB3 LYS 17 HB1 LYS 17 13.382 -2.281 6.248 107 HG2 LYS 17 HG2 LYS 17 11.964 -3.957 6.887 108 HG3 LYS 17 HG1 LYS 17 12.091 -4.823 5.369 109 HD2 LYS 17 HD2 LYS 17 14.542 -5.081 5.776 110 HD3 LYS 17 HD1 LYS 17 14.314 -4.366 7.378 111 HE2 LYS 17 HE2 LYS 17 14.382 -6.814 7.452 112 HE3 LYS 17 HE1 LYS 17 12.834 -6.178 7.997 113 HZ1 LYS 17 HZ1 LYS 17 11.909 -6.682 5.802 114 HZ2 LYS 17 HZ2 LYS 17 12.504 -8.049 6.535 115 HZ3 LYS 17 HZ3 LYS 17 13.394 -7.300 5.296 116 H HIS 18 H HIS 18 13.079 -1.832 3.054 117 HA HIS 18 HA HIS 18 13.791 0.911 3.515 118 HB2 HIS 18 HB2 HIS 18 14.201 -0.722 1.002 119 HB3 HIS 18 HB1 HIS 18 14.786 0.908 1.236 120 HD1 HIS 18 HD1 HIS 18 15.904 -2.475 1.540 121 HD2 HIS 18 HD2 HIS 18 16.567 1.056 3.618 122 HE1 HIS 18 HE1 HIS 18 18.080 -2.790 2.768 123 H LEU 19 H LEU 19 10.867 -0.102 2.622 124 HA LEU 19 HA LEU 19 10.476 2.238 0.930 125 HB2 LEU 19 HB2 LEU 19 9.207 -0.461 0.623 126 HB3 LEU 19 HB1 LEU 19 8.577 0.971 -0.153 127 HG LEU 19 HG LEU 19 11.103 1.083 -1.030 128 HD11 LEU 19 HD11 LEU 19 10.614 -1.853 -0.718 129 HD12 LEU 19 HD12 LEU 19 11.869 -0.902 0.089 130 HD13 LEU 19 HD13 LEU 19 11.897 -1.108 -1.667 131 HD21 LEU 19 HD21 LEU 19 9.148 1.169 -2.403 132 HD22 LEU 19 HD22 LEU 19 8.905 -0.570 -2.221 133 HD23 LEU 19 HD23 LEU 19 10.318 0.040 -3.085 134 H GLY 20 H GLY 20 8.112 2.773 0.761 135 HA2 GLY 20 HA2 GLY 20 6.695 2.442 3.294 136 HA3 GLY 20 HA1 GLY 20 7.002 4.065 2.654 137 H CYS 21 H CYS 21 4.369 2.978 2.976 138 HA CYS 21 HA CYS 21 3.652 2.234 0.246 139 HB2 CYS 21 HB2 CYS 21 2.888 0.678 1.888 140 HB3 CYS 21 HB1 CYS 21 2.223 1.963 2.889 141 H LYS 22 H LYS 22 2.872 3.797 -1.020 142 HA LYS 22 HA LYS 22 1.847 6.224 0.125 143 HB2 LYS 22 HB2 LYS 22 1.783 5.148 -2.686 144 HB3 LYS 22 HB1 LYS 22 1.024 6.663 -2.223 145 HG2 LYS 22 HG2 LYS 22 3.849 6.001 -1.822 146 HG3 LYS 22 HG1 LYS 22 3.252 6.865 -3.274 147 HD2 LYS 22 HD2 LYS 22 2.368 8.604 -1.672 148 HD3 LYS 22 HD1 LYS 22 3.196 7.750 -0.374 149 HE2 LYS 22 HE2 LYS 22 5.348 8.105 -1.454 150 HE3 LYS 22 HE1 LYS 22 4.560 8.872 -2.827 151 HZ1 LYS 22 HZ1 LYS 22 3.869 10.686 -1.373 152 HZ2 LYS 22 HZ2 LYS 22 5.535 10.468 -1.315 153 HZ3 LYS 22 HZ3 LYS 22 4.590 9.931 -0.043 154 H ARG 23 H ARG 23 0.093 6.205 1.091 155 HA ARG 23 HA ARG 23 -1.759 4.078 0.757 156 HB2 ARG 23 HB2 ARG 23 -2.065 6.535 2.484 157 HB3 ARG 23 HB1 ARG 23 -3.007 5.057 2.598 158 HG2 ARG 23 HG2 ARG 23 -1.545 4.654 4.313 159 HG3 ARG 23 HG1 ARG 23 -0.577 4.035 2.972 160 HD2 ARG 23 HD2 ARG 23 0.633 6.123 2.811 161 HD3 ARG 23 HD1 ARG 23 -0.368 6.831 4.080 162 HE ARG 23 HE ARG 23 1.433 4.537 4.515 163 HH11 ARG 23 HH11 ARG 23 0.267 7.750 5.500 164 HH12 ARG 23 HH12 ARG 23 1.070 7.716 6.995 165 HH21 ARG 23 HH21 ARG 23 2.511 4.513 6.561 166 HH22 ARG 23 HH22 ARG 23 2.367 5.837 7.633 167 H LYS 24 H LYS 24 -1.191 6.919 -0.725 168 HA LYS 24 HA LYS 24 -3.993 7.489 -1.330 169 HB2 LYS 24 HB2 LYS 24 -2.535 9.412 -0.922 170 HB3 LYS 24 HB1 LYS 24 -1.425 8.871 -2.167 171 HG2 LYS 24 HG2 LYS 24 -2.778 10.748 -2.937 172 HG3 LYS 24 HG1 LYS 24 -3.115 9.295 -3.877 173 HD2 LYS 24 HD2 LYS 24 -5.131 8.911 -2.520 174 HD3 LYS 24 HD1 LYS 24 -4.798 10.396 -1.622 175 HE2 LYS 24 HE2 LYS 24 -4.997 11.686 -3.690 176 HE3 LYS 24 HE1 LYS 24 -5.301 10.211 -4.595 177 HZ1 LYS 24 HZ1 LYS 24 -7.316 9.877 -3.288 178 HZ2 LYS 24 HZ2 LYS 24 -7.359 11.363 -4.081 179 HZ3 LYS 24 HZ3 LYS 24 -7.031 11.304 -2.439 180 H MET 25 H MET 25 -1.240 5.906 -2.526 181 HA MET 25 HA MET 25 -2.439 5.750 -5.179 182 HB2 MET 25 HB2 MET 25 0.423 5.799 -4.360 183 HB3 MET 25 HB1 MET 25 -0.103 5.326 -5.959 184 HG2 MET 25 HG2 MET 25 -0.523 7.990 -4.628 185 HG3 MET 25 HG1 MET 25 0.558 7.634 -5.976 186 HE1 MET 25 HE1 MET 25 -1.988 6.818 -8.857 187 HE2 MET 25 HE2 MET 25 -1.337 5.638 -7.725 188 HE3 MET 25 HE3 MET 25 -0.291 6.897 -8.382 189 H LYS 26 H LYS 26 -1.862 3.842 -2.473 190 HA LYS 26 HA LYS 26 -1.760 1.737 -2.042 191 HB2 LYS 26 HB2 LYS 26 -3.340 1.737 -4.561 192 HB3 LYS 26 HB1 LYS 26 -2.857 0.197 -3.857 193 HG2 LYS 26 HG2 LYS 26 -5.076 0.830 -3.050 194 HG3 LYS 26 HG1 LYS 26 -3.838 0.839 -1.774 195 HD2 LYS 26 HD2 LYS 26 -3.619 3.194 -1.943 196 HD3 LYS 26 HD1 LYS 26 -4.861 3.255 -3.188 197 HE2 LYS 26 HE2 LYS 26 -5.780 3.812 -0.970 198 HE3 LYS 26 HE1 LYS 26 -6.530 2.366 -1.649 199 HZ1 LYS 26 HZ1 LYS 26 -4.347 2.355 0.392 200 HZ2 LYS 26 HZ2 LYS 26 -5.167 0.996 -0.198 201 HZ3 LYS 26 HZ3 LYS 26 -5.980 2.136 0.704 202 H TYR 27 H TYR 27 0.488 2.795 -3.090 203 HA TYR 27 HA TYR 27 1.677 0.256 -3.738 204 HB2 TYR 27 HB2 TYR 27 3.021 0.803 -5.639 205 HB3 TYR 27 HB1 TYR 27 1.346 1.028 -6.044 206 HD1 TYR 27 HD1 TYR 27 0.627 3.181 -6.869 207 HD2 TYR 27 HD2 TYR 27 4.523 2.747 -5.240 208 HE1 TYR 27 HE1 TYR 27 1.253 5.387 -7.761 209 HE2 TYR 27 HE2 TYR 27 5.154 4.941 -6.112 210 HH TYR 27 HH TYR 27 2.851 7.149 -7.378 211 H CYS 28 H CYS 28 3.787 0.030 -3.592 212 HA CYS 28 HA CYS 28 4.846 1.518 -1.387 213 HB2 CYS 28 HB2 CYS 28 6.123 -0.704 -2.972 214 HB3 CYS 28 HB1 CYS 28 6.587 -0.144 -1.368 215 H ALA 29 H ALA 29 6.305 3.030 -1.445 216 HA ALA 29 HA ALA 29 7.787 3.593 -3.912 217 HB1 ALA 29 HB1 ALA 29 6.005 5.264 -3.585 218 HB2 ALA 29 HB2 ALA 29 7.584 5.995 -3.333 219 HB3 ALA 29 HB3 ALA 29 6.580 5.566 -1.947 220 H TRP 30 H TRP 30 9.750 5.186 -3.078 221 HA TRP 30 HA TRP 30 11.165 3.451 -1.358 222 HB2 TRP 30 HB2 TRP 30 11.997 6.037 -2.625 223 HB3 TRP 30 HB1 TRP 30 13.050 5.100 -1.578 224 HD1 TRP 30 HD TRP 30 12.091 5.424 -5.074 225 HE1 TRP 30 HE1 TRP 30 13.006 3.419 -6.440 226 HE3 TRP 30 HE3 TRP 30 13.253 2.527 -1.277 227 HZ2 TRP 30 HZ2 TRP 30 14.111 0.842 -5.872 228 HZ3 TRP 30 HZ3 TRP 30 14.252 0.234 -1.642 229 HH2 TRP 30 HH TRP 30 14.657 -0.568 -3.901 230 H ASP 31 H ASP 31 9.066 5.789 -0.609 231 HA ASP 31 HA ASP 31 9.347 5.561 2.074 232 HB2 ASP 31 HB2 ASP 31 10.041 7.764 2.775 233 HB3 ASP 31 HB1 ASP 31 11.257 7.248 1.620 234 H PHE 32 H PHE 32 7.576 6.832 2.945 235 HA PHE 32 HA PHE 32 5.571 7.122 0.828 236 HB2 PHE 32 HB2 PHE 32 3.807 6.851 2.533 237 HB3 PHE 32 HB1 PHE 32 4.905 5.487 2.476 238 HD1 PHE 32 HD1 PHE 32 6.147 4.847 4.403 239 HD2 PHE 32 HD2 PHE 32 3.914 8.467 4.419 240 HE1 PHE 32 HE1 PHE 32 6.432 5.007 6.836 241 HE2 PHE 32 HE2 PHE 32 4.200 8.636 6.855 242 HZ PHE 32 HZ PHE 32 5.458 6.904 8.066 243 H THR 33 H THR 33 7.443 9.107 2.604 244 HA THR 33 HA THR 33 5.427 11.095 3.132 245 HB THR 33 HB THR 33 7.425 12.438 3.980 246 HG1 THR 33 HG1 THR 33 8.772 10.385 2.817 247 HG21 THR 33 HG21 THR 33 7.580 11.110 6.054 248 HG22 THR 33 HG22 THR 33 6.852 9.736 5.224 249 HG23 THR 33 HG23 THR 33 5.915 11.206 5.482 250 H PHE 34 H PHE 34 8.575 12.055 1.976 251 HA PHE 34 HA PHE 34 7.450 13.026 -0.521 252 HB2 PHE 34 HB2 PHE 34 8.982 14.755 1.450 253 HB3 PHE 34 HB1 PHE 34 8.594 15.223 -0.198 254 HD1 PHE 34 HD1 PHE 34 6.205 15.575 -0.835 255 HD2 PHE 34 HD2 PHE 34 7.415 14.986 3.203 256 HE1 PHE 34 HE1 PHE 34 4.069 16.518 -0.061 257 HE2 PHE 34 HE2 PHE 34 5.281 15.925 3.983 258 HZ PHE 34 HZ PHE 34 3.604 16.692 2.351 259 H THR 35 H THR 35 8.640 11.929 -1.876 260 HA THR 35 HA THR 35 11.368 11.198 -1.379 261 HB THR 35 HB THR 35 9.658 10.951 -3.860 262 HG1 THR 35 HG1 THR 35 10.037 9.363 -1.555 263 HG21 THR 35 HG21 THR 35 11.233 9.176 -4.507 264 HG22 THR 35 HG22 THR 35 12.190 9.502 -3.062 265 HG23 THR 35 HG23 THR 35 12.060 10.723 -4.330 Start of MODEL 7 1 H1 ASP 1 HT1 ASP 1 8.915 -13.144 2.096 2 H2 ASP 1 HT2 ASP 1 7.333 -12.565 2.280 3 H3 ASP 1 HT3 ASP 1 8.619 -11.706 2.922 4 HA ASP 1 HA ASP 1 9.461 -11.172 0.814 5 HB2 ASP 1 HB2 ASP 1 8.761 -13.156 -0.425 6 HB3 ASP 1 HB1 ASP 1 7.069 -12.715 -0.211 7 H CYS 2 H CYS 2 8.977 -9.119 0.228 8 HA CYS 2 HA CYS 2 6.412 -8.030 1.150 9 HB2 CYS 2 HB2 CYS 2 7.769 -5.976 1.313 10 HB3 CYS 2 HB1 CYS 2 8.085 -7.199 2.537 11 H ARG 3 H ARG 3 5.849 -6.101 0.084 12 HA ARG 3 HA ARG 3 6.043 -6.370 -2.781 13 HB2 ARG 3 HB2 ARG 3 4.596 -4.402 -1.008 14 HB3 ARG 3 HB1 ARG 3 4.547 -4.353 -2.760 15 HG2 ARG 3 HG2 ARG 3 3.599 -6.658 -1.077 16 HG3 ARG 3 HG1 ARG 3 2.562 -5.395 -1.746 17 HD2 ARG 3 HD2 ARG 3 3.358 -6.018 -4.010 18 HD3 ARG 3 HD1 ARG 3 4.250 -7.357 -3.291 19 HE ARG 3 HE ARG 3 1.716 -7.668 -2.392 20 HH11 ARG 3 HH11 ARG 3 3.182 -7.430 -5.607 21 HH12 ARG 3 HH12 ARG 3 1.991 -8.382 -6.363 22 HH21 ARG 3 HH21 ARG 3 0.079 -8.988 -3.459 23 HH22 ARG 3 HH22 ARG 3 0.214 -9.270 -5.137 24 H TYR 4 H TYR 4 7.482 -5.332 -3.984 25 HA TYR 4 HA TYR 4 9.144 -3.441 -2.712 26 HB2 TYR 4 HB2 TYR 4 9.204 -4.883 -5.342 27 HB3 TYR 4 HB1 TYR 4 10.342 -3.637 -4.886 28 HD1 TYR 4 HD1 TYR 4 11.748 -3.989 -2.724 29 HD2 TYR 4 HD2 TYR 4 9.582 -7.118 -4.670 30 HE1 TYR 4 HE1 TYR 4 13.128 -5.607 -1.622 31 HE2 TYR 4 HE2 TYR 4 10.988 -8.772 -3.511 32 HH TYR 4 HH TYR 4 13.060 -7.883 -0.934 33 H MET 5 H MET 5 9.746 -1.969 -5.108 34 HA MET 5 HA MET 5 7.823 0.058 -4.673 35 HB2 MET 5 HB2 MET 5 10.338 0.280 -5.396 36 HB3 MET 5 HB1 MET 5 9.706 0.003 -7.004 37 HG2 MET 5 HG2 MET 5 8.290 1.942 -6.827 38 HG3 MET 5 HG1 MET 5 8.846 2.200 -5.172 39 HE1 MET 5 HE1 MET 5 8.928 4.551 -7.098 40 HE2 MET 5 HE2 MET 5 10.579 5.163 -6.900 41 HE3 MET 5 HE3 MET 5 9.676 4.612 -5.493 42 H PHE 6 H PHE 6 6.150 0.633 -5.688 43 HA PHE 6 HA PHE 6 4.444 0.814 -7.098 44 HB2 PHE 6 HB2 PHE 6 5.989 -0.897 -9.074 45 HB3 PHE 6 HB1 PHE 6 4.498 -0.030 -9.425 46 HD1 PHE 6 HD1 PHE 6 4.517 2.490 -9.272 47 HD2 PHE 6 HD2 PHE 6 8.062 0.158 -9.217 48 HE1 PHE 6 HE1 PHE 6 5.835 4.486 -9.862 49 HE2 PHE 6 HE2 PHE 6 9.392 2.117 -9.784 50 HZ PHE 6 HZ PHE 6 8.282 4.307 -10.123 51 H GLY 7 H GLY 7 5.391 -1.885 -5.576 52 HA2 GLY 7 HA2 GLY 7 3.345 -3.688 -6.417 53 HA3 GLY 7 HA1 GLY 7 4.329 -3.809 -4.957 54 H ASP 8 H ASP 8 1.423 -4.119 -5.401 55 HA ASP 8 HA ASP 8 0.009 -1.880 -4.369 56 HB2 ASP 8 HB2 ASP 8 -1.054 -3.415 -5.670 57 HB3 ASP 8 HB1 ASP 8 -0.700 -4.793 -4.615 58 H CYS 9 H CYS 9 -0.820 -1.489 -2.360 59 HA CYS 9 HA CYS 9 -0.036 -3.255 -0.211 60 HB2 CYS 9 HB2 CYS 9 1.230 -1.539 0.935 61 HB3 CYS 9 HB1 CYS 9 1.795 -1.820 -0.732 62 H GLU 10 H GLU 10 -1.038 -2.684 1.796 63 HA GLU 10 HA GLU 10 -3.288 -0.807 1.615 64 HB2 GLU 10 HB2 GLU 10 -2.965 -3.438 3.003 65 HB3 GLU 10 HB1 GLU 10 -4.104 -2.249 3.623 66 HG2 GLU 10 HG2 GLU 10 -4.127 -3.287 0.819 67 HG3 GLU 10 HG1 GLU 10 -5.059 -4.007 2.127 68 H LYS 11 H LYS 11 -0.532 -2.032 3.388 69 HA LYS 11 HA LYS 11 -0.402 0.431 4.841 70 HB2 LYS 11 HB2 LYS 11 0.063 -0.876 6.961 71 HB3 LYS 11 HB1 LYS 11 -1.609 -0.857 6.440 72 HG2 LYS 11 HG2 LYS 11 -1.360 -3.074 5.498 73 HG3 LYS 11 HG1 LYS 11 0.333 -3.108 5.992 74 HD2 LYS 11 HD2 LYS 11 -0.289 -2.997 8.302 75 HD3 LYS 11 HD1 LYS 11 -1.992 -2.774 7.884 76 HE2 LYS 11 HE2 LYS 11 -2.070 -5.001 6.929 77 HE3 LYS 11 HE1 LYS 11 -0.342 -5.212 7.223 78 HZ1 LYS 11 HZ1 LYS 11 -0.750 -5.058 9.557 79 HZ2 LYS 11 HZ2 LYS 11 -1.722 -6.297 8.925 80 HZ3 LYS 11 HZ3 LYS 11 -2.389 -4.795 9.321 81 H ASP 12 H ASP 12 1.764 0.128 6.239 82 HA ASP 12 HA ASP 12 3.715 -0.131 4.180 83 HB2 ASP 12 HB2 ASP 12 3.955 0.608 7.072 84 HB3 ASP 12 HB1 ASP 12 5.373 0.419 6.044 85 H GLU 13 H GLU 13 2.479 -2.273 6.421 86 HA GLU 13 HA GLU 13 4.689 -4.017 6.815 87 HB2 GLU 13 HB2 GLU 13 1.760 -4.540 6.703 88 HB3 GLU 13 HB1 GLU 13 2.918 -5.808 6.994 89 HG2 GLU 13 HG2 GLU 13 3.725 -4.628 8.995 90 HG3 GLU 13 HG1 GLU 13 2.507 -3.380 8.734 91 H ASP 14 H ASP 14 2.459 -3.536 4.250 92 HA ASP 14 HA ASP 14 2.918 -5.983 2.919 93 HB2 ASP 14 HB2 ASP 14 1.916 -3.359 1.784 94 HB3 ASP 14 HB1 ASP 14 1.872 -4.943 1.016 95 H CYS 15 H CYS 15 4.482 -2.900 2.978 96 HA CYS 15 HA CYS 15 6.111 -3.547 0.647 97 HB2 CYS 15 HB2 CYS 15 6.276 -1.077 2.328 98 HB3 CYS 15 HB1 CYS 15 6.819 -1.321 0.691 99 H CYS 16 H CYS 16 8.329 -3.553 0.777 100 HA CYS 16 HA CYS 16 9.598 -4.721 2.931 101 HB2 CYS 16 HB2 CYS 16 10.905 -3.025 0.833 102 HB3 CYS 16 HB1 CYS 16 11.605 -4.376 1.633 103 H LYS 17 H LYS 17 11.732 -3.600 3.781 104 HA LYS 17 HA LYS 17 10.757 -1.766 5.750 105 HB2 LYS 17 HB2 LYS 17 13.632 -2.538 5.260 106 HB3 LYS 17 HB1 LYS 17 12.949 -1.837 6.719 107 HG2 LYS 17 HG2 LYS 17 11.420 -3.869 6.643 108 HG3 LYS 17 HG1 LYS 17 12.648 -4.555 5.611 109 HD2 LYS 17 HD2 LYS 17 13.358 -3.437 8.336 110 HD3 LYS 17 HD1 LYS 17 12.888 -5.111 8.118 111 HE2 LYS 17 HE2 LYS 17 15.288 -4.942 8.225 112 HE3 LYS 17 HE1 LYS 17 14.832 -5.423 6.605 113 HZ1 LYS 17 HZ1 LYS 17 16.602 -3.805 6.648 114 HZ2 LYS 17 HZ2 LYS 17 15.661 -2.703 7.471 115 HZ3 LYS 17 HZ3 LYS 17 15.268 -3.148 5.864 116 H HIS 18 H HIS 18 12.812 -1.539 3.084 117 HA HIS 18 HA HIS 18 13.485 1.253 3.608 118 HB2 HIS 18 HB2 HIS 18 14.303 -0.407 1.202 119 HB3 HIS 18 HB1 HIS 18 14.981 1.140 1.681 120 HD1 HIS 18 HD1 HIS 18 16.428 -1.797 1.459 121 HD2 HIS 18 HD2 HIS 18 15.473 0.342 4.886 122 HE1 HIS 18 HE1 HIS 18 17.936 -2.686 3.278 123 H LEU 19 H LEU 19 10.784 0.068 2.611 124 HA LEU 19 HA LEU 19 10.257 2.101 0.553 125 HB2 LEU 19 HB2 LEU 19 9.173 -0.720 0.730 126 HB3 LEU 19 HB1 LEU 19 8.643 0.478 -0.417 127 HG LEU 19 HG LEU 19 11.502 -0.529 -0.347 128 HD11 LEU 19 HD11 LEU 19 9.968 -2.392 -0.803 129 HD12 LEU 19 HD12 LEU 19 10.926 -1.891 -2.211 130 HD13 LEU 19 HD13 LEU 19 9.236 -1.410 -2.085 131 HD21 LEU 19 HD21 LEU 19 11.536 0.263 -2.615 132 HD22 LEU 19 HD22 LEU 19 11.187 1.576 -1.487 133 HD23 LEU 19 HD23 LEU 19 9.886 0.858 -2.457 134 H GLY 20 H GLY 20 7.960 2.672 0.510 135 HA2 GLY 20 HA2 GLY 20 6.570 2.182 3.043 136 HA3 GLY 20 HA1 GLY 20 6.859 3.844 2.533 137 H CYS 21 H CYS 21 4.370 2.514 2.931 138 HA CYS 21 HA CYS 21 3.322 1.995 0.261 139 HB2 CYS 21 HB2 CYS 21 2.615 0.541 2.057 140 HB3 CYS 21 HB1 CYS 21 2.027 1.909 2.989 141 H LYS 22 H LYS 22 2.971 3.765 -0.953 142 HA LYS 22 HA LYS 22 2.192 6.359 -0.041 143 HB2 LYS 22 HB2 LYS 22 1.763 4.989 -2.641 144 HB3 LYS 22 HB1 LYS 22 1.378 6.677 -2.379 145 HG2 LYS 22 HG2 LYS 22 4.030 5.560 -1.912 146 HG3 LYS 22 HG1 LYS 22 3.552 6.115 -3.545 147 HD2 LYS 22 HD2 LYS 22 3.112 8.364 -2.509 148 HD3 LYS 22 HD1 LYS 22 3.770 7.750 -0.988 149 HE2 LYS 22 HE2 LYS 22 5.915 7.386 -1.988 150 HE3 LYS 22 HE1 LYS 22 5.292 7.769 -3.590 151 HZ1 LYS 22 HZ1 LYS 22 4.939 10.035 -2.829 152 HZ2 LYS 22 HZ2 LYS 22 6.543 9.576 -2.684 153 HZ3 LYS 22 HZ3 LYS 22 5.578 9.661 -1.313 154 H ARG 23 H ARG 23 0.403 6.740 0.891 155 HA ARG 23 HA ARG 23 -1.800 5.009 1.047 156 HB2 ARG 23 HB2 ARG 23 -2.017 7.950 1.540 157 HB3 ARG 23 HB1 ARG 23 -2.860 6.646 2.340 158 HG2 ARG 23 HG2 ARG 23 0.008 7.468 2.710 159 HG3 ARG 23 HG1 ARG 23 -1.314 7.653 3.856 160 HD2 ARG 23 HD2 ARG 23 -1.503 5.152 3.802 161 HD3 ARG 23 HD1 ARG 23 0.041 5.165 2.926 162 HE ARG 23 HE ARG 23 -0.161 6.570 5.480 163 HH11 ARG 23 HH11 ARG 23 1.358 3.973 3.628 164 HH12 ARG 23 HH12 ARG 23 2.339 3.479 4.964 165 HH21 ARG 23 HH21 ARG 23 1.224 5.844 7.234 166 HH22 ARG 23 HH22 ARG 23 2.273 4.530 6.960 167 H LYS 24 H LYS 24 -0.884 7.261 -1.242 168 HA LYS 24 HA LYS 24 -3.680 7.990 -1.836 169 HB2 LYS 24 HB2 LYS 24 -1.172 9.185 -3.007 170 HB3 LYS 24 HB1 LYS 24 -2.805 9.737 -3.316 171 HG2 LYS 24 HG2 LYS 24 -1.370 9.802 -0.671 172 HG3 LYS 24 HG1 LYS 24 -1.647 11.173 -1.729 173 HD2 LYS 24 HD2 LYS 24 -3.840 9.566 -0.386 174 HD3 LYS 24 HD1 LYS 24 -3.163 11.047 0.263 175 HE2 LYS 24 HE2 LYS 24 -5.168 11.715 -0.778 176 HE3 LYS 24 HE1 LYS 24 -3.913 12.155 -1.923 177 HZ1 LYS 24 HZ1 LYS 24 -4.494 10.212 -3.265 178 HZ2 LYS 24 HZ2 LYS 24 -5.852 11.127 -2.964 179 HZ3 LYS 24 HZ3 LYS 24 -5.618 9.716 -2.104 180 H MET 25 H MET 25 -1.181 6.063 -2.906 181 HA MET 25 HA MET 25 -2.510 5.741 -5.496 182 HB2 MET 25 HB2 MET 25 0.318 5.115 -4.694 183 HB3 MET 25 HB1 MET 25 -0.393 4.776 -6.243 184 HG2 MET 25 HG2 MET 25 0.903 6.689 -6.559 185 HG3 MET 25 HG1 MET 25 -0.747 7.282 -6.461 186 HE1 MET 25 HE1 MET 25 1.593 10.061 -4.936 187 HE2 MET 25 HE2 MET 25 0.439 9.672 -6.218 188 HE3 MET 25 HE3 MET 25 2.019 8.887 -6.184 189 H LYS 26 H LYS 26 -1.400 4.280 -2.601 190 HA LYS 26 HA LYS 26 -1.411 2.365 -1.686 191 HB2 LYS 26 HB2 LYS 26 -3.518 1.666 -3.724 192 HB3 LYS 26 HB1 LYS 26 -2.939 0.495 -2.550 193 HG2 LYS 26 HG2 LYS 26 -4.251 3.132 -1.919 194 HG3 LYS 26 HG1 LYS 26 -4.990 1.531 -1.784 195 HD2 LYS 26 HD2 LYS 26 -3.233 0.910 -0.138 196 HD3 LYS 26 HD1 LYS 26 -2.619 2.558 -0.217 197 HE2 LYS 26 HE2 LYS 26 -4.041 2.247 1.722 198 HE3 LYS 26 HE1 LYS 26 -4.744 3.406 0.596 199 HZ1 LYS 26 HZ1 LYS 26 -6.377 1.840 1.473 200 HZ2 LYS 26 HZ2 LYS 26 -5.542 0.538 0.801 201 HZ3 LYS 26 HZ3 LYS 26 -6.236 1.709 -0.190 202 H TYR 27 H TYR 27 0.645 2.892 -2.860 203 HA TYR 27 HA TYR 27 1.519 0.235 -3.515 204 HB2 TYR 27 HB2 TYR 27 2.813 0.602 -5.496 205 HB3 TYR 27 HB1 TYR 27 1.172 1.063 -5.833 206 HD1 TYR 27 HD1 TYR 27 0.856 3.122 -6.981 207 HD2 TYR 27 HD2 TYR 27 4.490 2.524 -4.870 208 HE1 TYR 27 HE1 TYR 27 1.753 5.191 -7.924 209 HE2 TYR 27 HE2 TYR 27 5.386 4.599 -5.802 210 HH TYR 27 HH TYR 27 5.069 6.067 -7.583 211 H CYS 28 H CYS 28 3.773 -0.045 -3.595 212 HA CYS 28 HA CYS 28 4.862 1.380 -1.341 213 HB2 CYS 28 HB2 CYS 28 6.005 -0.922 -2.912 214 HB3 CYS 28 HB1 CYS 28 6.542 -0.354 -1.333 215 H ALA 29 H ALA 29 6.146 3.003 -1.531 216 HA ALA 29 HA ALA 29 7.791 3.321 -3.941 217 HB1 ALA 29 HB1 ALA 29 6.029 5.029 -3.835 218 HB2 ALA 29 HB2 ALA 29 7.619 5.747 -3.574 219 HB3 ALA 29 HB3 ALA 29 6.546 5.445 -2.202 220 H TRP 30 H TRP 30 9.407 5.415 -2.762 221 HA TRP 30 HA TRP 30 10.912 3.629 -1.149 222 HB2 TRP 30 HB2 TRP 30 11.610 6.378 -2.139 223 HB3 TRP 30 HB1 TRP 30 12.646 5.454 -1.064 224 HD1 TRP 30 HD TRP 30 11.909 5.901 -4.648 225 HE1 TRP 30 HE1 TRP 30 13.160 4.099 -6.027 226 HE3 TRP 30 HE3 TRP 30 13.211 2.950 -0.904 227 HZ2 TRP 30 HZ2 TRP 30 14.537 1.649 -5.502 228 HZ3 TRP 30 HZ3 TRP 30 14.526 0.841 -1.322 229 HH2 TRP 30 HH TRP 30 15.156 0.232 -3.593 230 H ASP 31 H ASP 31 8.506 5.689 -0.358 231 HA ASP 31 HA ASP 31 8.735 5.077 2.284 232 HB2 ASP 31 HB2 ASP 31 9.126 7.164 3.310 233 HB3 ASP 31 HB1 ASP 31 10.356 7.051 2.058 234 H PHE 32 H PHE 32 6.957 6.614 3.255 235 HA PHE 32 HA PHE 32 4.662 6.018 1.508 236 HB2 PHE 32 HB2 PHE 32 3.312 5.906 3.583 237 HB3 PHE 32 HB1 PHE 32 4.611 4.727 3.500 238 HD1 PHE 32 HD1 PHE 32 6.327 4.685 5.127 239 HD2 PHE 32 HD2 PHE 32 3.541 7.913 5.092 240 HE1 PHE 32 HE1 PHE 32 7.124 5.402 7.339 241 HE2 PHE 32 HE2 PHE 32 4.323 8.617 7.289 242 HZ PHE 32 HZ PHE 32 6.122 7.370 8.425 243 H THR 33 H THR 33 6.289 8.757 2.413 244 HA THR 33 HA THR 33 4.037 10.324 3.176 245 HB THR 33 HB THR 33 6.781 11.312 2.369 246 HG1 THR 33 HG1 THR 33 7.240 9.910 3.861 247 HG21 THR 33 HG21 THR 33 4.712 12.317 4.321 248 HG22 THR 33 HG22 THR 33 5.027 13.028 2.735 249 HG23 THR 33 HG23 THR 33 6.264 13.094 4.000 250 H PHE 34 H PHE 34 3.163 12.035 1.991 251 HA PHE 34 HA PHE 34 3.616 12.082 -0.891 252 HB2 PHE 34 HB2 PHE 34 1.649 10.661 -0.476 253 HB3 PHE 34 HB1 PHE 34 0.967 11.890 0.572 254 HD1 PHE 34 HD1 PHE 34 -0.324 13.666 -0.311 255 HD2 PHE 34 HD2 PHE 34 1.799 11.074 -2.924 256 HE1 PHE 34 HE1 PHE 34 -1.554 14.599 -2.226 257 HE2 PHE 34 HE2 PHE 34 0.576 12.007 -4.845 258 HZ PHE 34 HZ PHE 34 -1.102 13.769 -4.497 259 H THR 35 H THR 35 3.261 14.178 -1.732 260 HA THR 35 HA THR 35 2.369 16.255 0.078 261 HB THR 35 HB THR 35 5.045 16.396 -1.358 262 HG1 THR 35 HG1 THR 35 4.282 15.528 1.129 263 HG21 THR 35 HG21 THR 35 3.904 18.579 -1.144 264 HG22 THR 35 HG22 THR 35 5.337 18.497 -0.121 265 HG23 THR 35 HG23 THR 35 3.734 18.310 0.592 Start of MODEL 8 1 H1 ASP 1 HT1 ASP 1 5.752 -12.500 2.008 2 H2 ASP 1 HT2 ASP 1 6.672 -11.769 3.197 3 H3 ASP 1 HT3 ASP 1 7.224 -13.197 2.483 4 HA ASP 1 HA ASP 1 8.416 -11.318 1.621 5 HB2 ASP 1 HB2 ASP 1 7.990 -11.615 -0.772 6 HB3 ASP 1 HB1 ASP 1 7.869 -13.169 0.037 7 H CYS 2 H CYS 2 8.390 -9.265 0.638 8 HA CYS 2 HA CYS 2 5.950 -7.751 1.200 9 HB2 CYS 2 HB2 CYS 2 7.556 -5.902 1.337 10 HB3 CYS 2 HB1 CYS 2 7.700 -7.096 2.623 11 H ARG 3 H ARG 3 5.866 -5.786 -0.000 12 HA ARG 3 HA ARG 3 6.270 -6.250 -2.839 13 HB2 ARG 3 HB2 ARG 3 4.331 -4.756 -1.189 14 HB3 ARG 3 HB1 ARG 3 4.819 -3.965 -2.674 15 HG2 ARG 3 HG2 ARG 3 2.776 -5.248 -2.982 16 HG3 ARG 3 HG1 ARG 3 4.089 -5.878 -3.967 17 HD2 ARG 3 HD2 ARG 3 2.855 -7.692 -3.052 18 HD3 ARG 3 HD1 ARG 3 4.441 -7.645 -2.288 19 HE ARG 3 HE ARG 3 3.332 -6.612 -0.351 20 HH11 ARG 3 HH11 ARG 3 1.324 -8.437 -2.642 21 HH12 ARG 3 HH12 ARG 3 0.179 -8.924 -1.489 22 HH21 ARG 3 HH21 ARG 3 1.765 -7.330 1.263 23 HH22 ARG 3 HH22 ARG 3 0.419 -8.242 0.791 24 H TYR 4 H TYR 4 7.615 -5.006 -4.001 25 HA TYR 4 HA TYR 4 9.191 -3.073 -2.629 26 HB2 TYR 4 HB2 TYR 4 9.303 -4.430 -5.312 27 HB3 TYR 4 HB1 TYR 4 10.414 -3.174 -4.814 28 HD1 TYR 4 HD1 TYR 4 9.636 -6.665 -4.657 29 HD2 TYR 4 HD2 TYR 4 11.876 -3.596 -2.754 30 HE1 TYR 4 HE1 TYR 4 11.017 -8.364 -3.540 31 HE2 TYR 4 HE2 TYR 4 13.262 -5.281 -1.650 32 HH TYR 4 HH TYR 4 12.972 -7.683 -0.950 33 H MET 5 H MET 5 9.706 -1.498 -4.967 34 HA MET 5 HA MET 5 7.578 0.347 -4.635 35 HB2 MET 5 HB2 MET 5 10.086 0.769 -5.332 36 HB3 MET 5 HB1 MET 5 9.477 0.484 -6.949 37 HG2 MET 5 HG2 MET 5 7.909 2.301 -6.703 38 HG3 MET 5 HG1 MET 5 8.435 2.530 -5.037 39 HE1 MET 5 HE1 MET 5 8.358 5.055 -6.581 40 HE2 MET 5 HE2 MET 5 9.995 5.713 -6.410 41 HE3 MET 5 HE3 MET 5 9.219 4.931 -5.038 42 H PHE 6 H PHE 6 5.891 0.781 -5.733 43 HA PHE 6 HA PHE 6 4.198 0.700 -7.174 44 HB2 PHE 6 HB2 PHE 6 6.053 -0.795 -9.045 45 HB3 PHE 6 HB1 PHE 6 4.451 -0.210 -9.479 46 HD1 PHE 6 HD1 PHE 6 4.020 2.216 -9.566 47 HD2 PHE 6 HD2 PHE 6 7.914 0.644 -8.972 48 HE1 PHE 6 HE1 PHE 6 4.990 4.390 -10.180 49 HE2 PHE 6 HE2 PHE 6 8.902 2.784 -9.559 50 HZ PHE 6 HZ PHE 6 7.442 4.690 -10.181 51 H GLY 7 H GLY 7 5.196 -1.677 -5.392 52 HA2 GLY 7 HA2 GLY 7 3.319 -3.671 -6.349 53 HA3 GLY 7 HA1 GLY 7 4.343 -3.787 -4.913 54 H ASP 8 H ASP 8 1.414 -4.160 -5.270 55 HA ASP 8 HA ASP 8 -0.045 -1.960 -4.256 56 HB2 ASP 8 HB2 ASP 8 -1.145 -3.622 -5.400 57 HB3 ASP 8 HB1 ASP 8 -0.645 -4.911 -4.296 58 H CYS 9 H CYS 9 -0.819 -1.480 -2.252 59 HA CYS 9 HA CYS 9 0.052 -3.112 -0.019 60 HB2 CYS 9 HB2 CYS 9 1.395 -1.407 0.980 61 HB3 CYS 9 HB1 CYS 9 1.867 -1.660 -0.719 62 H GLU 10 H GLU 10 -1.044 -2.582 1.929 63 HA GLU 10 HA GLU 10 -3.041 -0.478 1.685 64 HB2 GLU 10 HB2 GLU 10 -3.200 -3.053 3.228 65 HB3 GLU 10 HB1 GLU 10 -4.383 -1.759 3.290 66 HG2 GLU 10 HG2 GLU 10 -4.690 -2.079 0.814 67 HG3 GLU 10 HG1 GLU 10 -3.708 -3.534 0.972 68 H LYS 11 H LYS 11 -0.624 -2.144 3.618 69 HA LYS 11 HA LYS 11 -0.507 0.221 5.257 70 HB2 LYS 11 HB2 LYS 11 0.114 -1.267 7.185 71 HB3 LYS 11 HB1 LYS 11 -1.564 -1.381 6.692 72 HG2 LYS 11 HG2 LYS 11 -1.082 -3.442 5.505 73 HG3 LYS 11 HG1 LYS 11 0.616 -3.321 5.960 74 HD2 LYS 11 HD2 LYS 11 0.030 -3.519 8.305 75 HD3 LYS 11 HD1 LYS 11 -1.689 -3.541 7.895 76 HE2 LYS 11 HE2 LYS 11 -1.438 -5.622 6.734 77 HE3 LYS 11 HE1 LYS 11 0.311 -5.569 6.927 78 HZ1 LYS 11 HZ1 LYS 11 -1.670 -5.842 9.126 79 HZ2 LYS 11 HZ2 LYS 11 0.021 -5.760 9.300 80 HZ3 LYS 11 HZ3 LYS 11 -0.684 -7.062 8.483 81 H ASP 12 H ASP 12 1.709 -0.031 6.501 82 HA ASP 12 HA ASP 12 3.581 0.061 4.330 83 HB2 ASP 12 HB2 ASP 12 4.091 0.463 7.275 84 HB3 ASP 12 HB1 ASP 12 5.260 0.746 5.990 85 H GLU 13 H GLU 13 2.609 -2.315 6.426 86 HA GLU 13 HA GLU 13 5.028 -3.836 6.623 87 HB2 GLU 13 HB2 GLU 13 2.201 -4.696 6.759 88 HB3 GLU 13 HB1 GLU 13 3.554 -5.731 7.136 89 HG2 GLU 13 HG2 GLU 13 4.223 -4.014 8.907 90 HG3 GLU 13 HG1 GLU 13 2.627 -3.303 8.659 91 H ASP 14 H ASP 14 2.575 -3.425 4.253 92 HA ASP 14 HA ASP 14 2.969 -5.884 2.929 93 HB2 ASP 14 HB2 ASP 14 1.865 -3.307 1.770 94 HB3 ASP 14 HB1 ASP 14 1.863 -4.928 1.078 95 H CYS 15 H CYS 15 4.588 -2.888 3.010 96 HA CYS 15 HA CYS 15 6.057 -3.431 0.558 97 HB2 CYS 15 HB2 CYS 15 6.351 -1.063 2.381 98 HB3 CYS 15 HB1 CYS 15 6.848 -1.232 0.718 99 H CYS 16 H CYS 16 8.281 -3.495 0.602 100 HA CYS 16 HA CYS 16 9.508 -4.816 2.714 101 HB2 CYS 16 HB2 CYS 16 10.784 -3.334 0.441 102 HB3 CYS 16 HB1 CYS 16 11.517 -4.574 1.417 103 H LYS 17 H LYS 17 11.838 -3.879 3.285 104 HA LYS 17 HA LYS 17 11.345 -2.280 5.539 105 HB2 LYS 17 HB2 LYS 17 13.981 -2.824 4.216 106 HB3 LYS 17 HB1 LYS 17 13.731 -2.269 5.863 107 HG2 LYS 17 HG2 LYS 17 12.789 -4.881 4.756 108 HG3 LYS 17 HG1 LYS 17 14.279 -4.620 5.664 109 HD2 LYS 17 HD2 LYS 17 12.910 -3.828 7.578 110 HD3 LYS 17 HD1 LYS 17 11.449 -4.162 6.646 111 HE2 LYS 17 HE2 LYS 17 11.841 -5.992 8.164 112 HE3 LYS 17 HE1 LYS 17 12.132 -6.535 6.513 113 HZ1 LYS 17 HZ1 LYS 17 13.851 -7.337 8.010 114 HZ2 LYS 17 HZ2 LYS 17 14.238 -5.775 8.476 115 HZ3 LYS 17 HZ3 LYS 17 14.520 -6.285 6.895 116 H HIS 18 H HIS 18 13.187 -1.522 2.719 117 HA HIS 18 HA HIS 18 13.648 1.199 3.491 118 HB2 HIS 18 HB2 HIS 18 14.146 -0.179 0.859 119 HB3 HIS 18 HB1 HIS 18 14.579 1.494 1.174 120 HD1 HIS 18 HD1 HIS 18 16.100 -1.730 1.140 121 HD2 HIS 18 HD2 HIS 18 16.322 1.573 3.645 122 HE1 HIS 18 HE1 HIS 18 18.270 -1.927 2.370 123 H LEU 19 H LEU 19 10.809 -0.010 2.542 124 HA LEU 19 HA LEU 19 10.109 2.436 1.059 125 HB2 LEU 19 HB2 LEU 19 9.113 -0.354 0.545 126 HB3 LEU 19 HB1 LEU 19 8.444 1.082 -0.188 127 HG LEU 19 HG LEU 19 10.998 1.347 -0.953 128 HD11 LEU 19 HD11 LEU 19 11.911 -0.784 -1.632 129 HD12 LEU 19 HD12 LEU 19 10.604 -1.620 -0.797 130 HD13 LEU 19 HD13 LEU 19 11.776 -0.669 0.127 131 HD21 LEU 19 HD21 LEU 19 8.930 -0.355 -2.299 132 HD22 LEU 19 HD22 LEU 19 10.345 0.356 -3.073 133 HD23 LEU 19 HD23 LEU 19 9.089 1.401 -2.402 134 H GLY 20 H GLY 20 7.827 2.826 1.004 135 HA2 GLY 20 HA2 GLY 20 6.445 2.008 3.437 136 HA3 GLY 20 HA1 GLY 20 6.619 3.721 3.032 137 H CYS 21 H CYS 21 4.135 2.545 3.235 138 HA CYS 21 HA CYS 21 3.305 1.821 0.550 139 HB2 CYS 21 HB2 CYS 21 2.410 0.538 2.385 140 HB3 CYS 21 HB1 CYS 21 1.822 1.998 3.170 141 H LYS 22 H LYS 22 2.612 3.344 -0.872 142 HA LYS 22 HA LYS 22 1.919 5.917 0.202 143 HB2 LYS 22 HB2 LYS 22 2.172 4.919 -2.606 144 HB3 LYS 22 HB1 LYS 22 1.461 6.486 -2.233 145 HG2 LYS 22 HG2 LYS 22 4.095 5.595 -1.303 146 HG3 LYS 22 HG1 LYS 22 3.896 6.516 -2.818 147 HD2 LYS 22 HD2 LYS 22 2.805 8.285 -1.406 148 HD3 LYS 22 HD1 LYS 22 3.250 7.370 0.023 149 HE2 LYS 22 HE2 LYS 22 5.595 7.592 -0.485 150 HE3 LYS 22 HE1 LYS 22 5.232 8.338 -2.037 151 HZ1 LYS 22 HZ1 LYS 22 5.883 9.962 -0.389 152 HZ2 LYS 22 HZ2 LYS 22 4.609 9.576 0.622 153 HZ3 LYS 22 HZ3 LYS 22 4.324 10.230 -0.897 154 H ARG 23 H ARG 23 0.168 6.353 0.869 155 HA ARG 23 HA ARG 23 -2.115 4.706 0.672 156 HB2 ARG 23 HB2 ARG 23 -1.747 7.506 1.724 157 HB3 ARG 23 HB1 ARG 23 -3.267 6.651 1.807 158 HG2 ARG 23 HG2 ARG 23 -2.254 6.540 3.947 159 HG3 ARG 23 HG1 ARG 23 -2.123 4.936 3.217 160 HD2 ARG 23 HD2 ARG 23 0.202 5.246 2.824 161 HD3 ARG 23 HD1 ARG 23 0.107 6.957 3.246 162 HE ARG 23 HE ARG 23 -0.619 6.093 5.508 163 HH11 ARG 23 HH11 ARG 23 1.695 4.358 3.509 164 HH12 ARG 23 HH12 ARG 23 2.564 3.686 4.812 165 HH21 ARG 23 HH21 ARG 23 0.646 5.159 7.346 166 HH22 ARG 23 HH22 ARG 23 1.966 4.137 6.948 167 H LYS 24 H LYS 24 -0.860 7.185 -1.162 168 HA LYS 24 HA LYS 24 -3.452 8.064 -2.231 169 HB2 LYS 24 HB2 LYS 24 -1.801 9.812 -1.844 170 HB3 LYS 24 HB1 LYS 24 -0.632 8.971 -2.852 171 HG2 LYS 24 HG2 LYS 24 -2.149 9.275 -4.786 172 HG3 LYS 24 HG1 LYS 24 -3.208 10.234 -3.763 173 HD2 LYS 24 HD2 LYS 24 -1.466 11.872 -3.442 174 HD3 LYS 24 HD1 LYS 24 -0.322 10.875 -4.348 175 HE2 LYS 24 HE2 LYS 24 -2.865 12.079 -5.447 176 HE3 LYS 24 HE1 LYS 24 -1.238 12.689 -5.737 177 HZ1 LYS 24 HZ1 LYS 24 -2.026 11.334 -7.581 178 HZ2 LYS 24 HZ2 LYS 24 -2.246 10.009 -6.576 179 HZ3 LYS 24 HZ3 LYS 24 -0.693 10.616 -6.848 180 H MET 25 H MET 25 -0.880 5.977 -2.924 181 HA MET 25 HA MET 25 -1.649 5.905 -5.749 182 HB2 MET 25 HB2 MET 25 1.011 5.022 -4.608 183 HB3 MET 25 HB1 MET 25 0.543 5.275 -6.258 184 HG2 MET 25 HG2 MET 25 0.824 7.443 -4.196 185 HG3 MET 25 HG1 MET 25 1.960 7.078 -5.489 186 HE1 MET 25 HE1 MET 25 -0.082 8.147 -8.659 187 HE2 MET 25 HE2 MET 25 -0.043 6.530 -7.958 188 HE3 MET 25 HE3 MET 25 1.439 7.485 -8.058 189 H LYS 26 H LYS 26 -1.582 4.192 -2.844 190 HA LYS 26 HA LYS 26 -2.023 2.139 -2.145 191 HB2 LYS 26 HB2 LYS 26 -3.217 1.702 -4.884 192 HB3 LYS 26 HB1 LYS 26 -3.429 0.660 -3.504 193 HG2 LYS 26 HG2 LYS 26 -4.392 3.498 -3.713 194 HG3 LYS 26 HG1 LYS 26 -5.399 2.042 -3.701 195 HD2 LYS 26 HD2 LYS 26 -4.449 1.535 -1.437 196 HD3 LYS 26 HD1 LYS 26 -3.654 3.103 -1.508 197 HE2 LYS 26 HE2 LYS 26 -6.655 2.666 -1.638 198 HE3 LYS 26 HE1 LYS 26 -5.777 3.157 -0.197 199 HZ1 LYS 26 HZ1 LYS 26 -6.805 5.031 -1.284 200 HZ2 LYS 26 HZ2 LYS 26 -6.020 4.727 -2.718 201 HZ3 LYS 26 HZ3 LYS 26 -5.132 5.207 -1.355 202 H TYR 27 H TYR 27 0.349 2.720 -3.105 203 HA TYR 27 HA TYR 27 1.351 0.079 -3.476 204 HB2 TYR 27 HB2 TYR 27 2.755 0.385 -5.449 205 HB3 TYR 27 HB1 TYR 27 1.070 0.516 -5.857 206 HD1 TYR 27 HD1 TYR 27 3.940 2.746 -4.936 207 HD2 TYR 27 HD2 TYR 27 0.539 2.155 -7.413 208 HE1 TYR 27 HE1 TYR 27 4.505 4.768 -6.165 209 HE2 TYR 27 HE2 TYR 27 1.089 4.199 -8.655 210 HH TYR 27 HH TYR 27 4.108 5.810 -8.235 211 H CYS 28 H CYS 28 3.616 -0.090 -3.450 212 HA CYS 28 HA CYS 28 4.568 1.510 -1.295 213 HB2 CYS 28 HB2 CYS 28 5.929 -0.688 -2.826 214 HB3 CYS 28 HB1 CYS 28 6.412 -0.043 -1.259 215 H ALA 29 H ALA 29 6.023 3.028 -1.298 216 HA ALA 29 HA ALA 29 7.626 3.588 -3.675 217 HB1 ALA 29 HB1 ALA 29 6.219 5.622 -1.931 218 HB2 ALA 29 HB2 ALA 29 5.783 5.221 -3.592 219 HB3 ALA 29 HB3 ALA 29 7.328 5.997 -3.249 220 H TRP 30 H TRP 30 9.357 5.431 -2.642 221 HA TRP 30 HA TRP 30 10.741 3.731 -0.857 222 HB2 TRP 30 HB2 TRP 30 11.485 6.438 -1.909 223 HB3 TRP 30 HB1 TRP 30 12.522 5.488 -0.861 224 HD1 TRP 30 HD TRP 30 11.736 6.008 -4.385 225 HE1 TRP 30 HE1 TRP 30 12.897 4.170 -5.835 226 HE3 TRP 30 HE3 TRP 30 12.940 2.925 -0.748 227 HZ2 TRP 30 HZ2 TRP 30 14.171 1.684 -5.396 228 HZ3 TRP 30 HZ3 TRP 30 14.156 0.754 -1.233 229 HH2 TRP 30 HH TRP 30 14.741 0.179 -3.536 230 H ASP 31 H ASP 31 8.306 5.704 -0.081 231 HA ASP 31 HA ASP 31 8.803 5.672 2.624 232 HB2 ASP 31 HB2 ASP 31 10.209 7.559 1.986 233 HB3 ASP 31 HB1 ASP 31 8.854 8.374 1.208 234 H PHE 32 H PHE 32 6.871 7.337 3.312 235 HA PHE 32 HA PHE 32 4.536 6.406 1.777 236 HB2 PHE 32 HB2 PHE 32 3.439 5.648 3.836 237 HB3 PHE 32 HB1 PHE 32 4.885 4.735 3.463 238 HD1 PHE 32 HD1 PHE 32 3.215 6.868 5.859 239 HD2 PHE 32 HD2 PHE 32 6.947 5.106 4.835 240 HE1 PHE 32 HE1 PHE 32 4.037 7.281 8.142 241 HE2 PHE 32 HE2 PHE 32 7.768 5.520 7.118 242 HZ PHE 32 HZ PHE 32 6.311 6.605 8.770 243 H THR 33 H THR 33 5.947 8.859 3.751 244 HA THR 33 HA THR 33 3.567 9.986 4.776 245 HB THR 33 HB THR 33 5.018 11.964 5.302 246 HG1 THR 33 HG1 THR 33 7.105 10.348 4.185 247 HG21 THR 33 HG21 THR 33 4.804 10.115 6.890 248 HG22 THR 33 HG22 THR 33 6.447 10.759 6.918 249 HG23 THR 33 HG23 THR 33 6.104 9.252 6.074 250 H PHE 34 H PHE 34 2.729 12.129 4.282 251 HA PHE 34 HA PHE 34 2.516 12.459 1.409 252 HB2 PHE 34 HB2 PHE 34 1.011 13.865 3.628 253 HB3 PHE 34 HB1 PHE 34 0.634 13.908 1.912 254 HD1 PHE 34 HD1 PHE 34 -0.112 11.781 0.790 255 HD2 PHE 34 HD2 PHE 34 0.190 12.173 5.011 256 HE1 PHE 34 HE1 PHE 34 -1.585 9.834 1.077 257 HE2 PHE 34 HE2 PHE 34 -1.271 10.233 5.303 258 HZ PHE 34 HZ PHE 34 -2.163 9.056 3.337 259 H THR 35 H THR 35 4.317 13.532 0.758 260 HA THR 35 HA THR 35 4.571 16.282 1.646 261 HB THR 35 HB THR 35 6.924 14.364 1.677 262 HG1 THR 35 HG1 THR 35 5.136 15.249 3.569 263 HG21 THR 35 HG21 THR 35 7.543 16.649 0.964 264 HG22 THR 35 HG22 THR 35 8.189 16.276 2.562 265 HG23 THR 35 HG23 THR 35 6.765 17.302 2.406 Start of MODEL 9 1 H1 ASP 1 HT1 ASP 1 8.723 -12.212 2.870 2 H2 ASP 1 HT2 ASP 1 9.143 -13.427 1.795 3 H3 ASP 1 HT3 ASP 1 7.551 -12.835 1.838 4 HA ASP 1 HA ASP 1 9.955 -11.283 1.079 5 HB2 ASP 1 HB2 ASP 1 9.083 -11.263 -1.178 6 HB3 ASP 1 HB1 ASP 1 9.186 -12.939 -0.658 7 H CYS 2 H CYS 2 9.103 -9.230 -0.152 8 HA CYS 2 HA CYS 2 6.767 -8.139 1.180 9 HB2 CYS 2 HB2 CYS 2 8.071 -6.096 1.254 10 HB3 CYS 2 HB1 CYS 2 8.573 -7.302 2.438 11 H ARG 3 H ARG 3 6.203 -6.160 0.113 12 HA ARG 3 HA ARG 3 6.465 -6.513 -2.759 13 HB2 ARG 3 HB2 ARG 3 4.593 -4.757 -1.176 14 HB3 ARG 3 HB1 ARG 3 4.579 -4.938 -2.925 15 HG2 ARG 3 HG2 ARG 3 4.010 -7.289 -2.705 16 HG3 ARG 3 HG1 ARG 3 4.078 -7.155 -0.943 17 HD2 ARG 3 HD2 ARG 3 2.308 -5.458 -1.068 18 HD3 ARG 3 HD1 ARG 3 2.225 -5.718 -2.803 19 HE ARG 3 HE ARG 3 1.825 -8.175 -1.857 20 HH11 ARG 3 HH11 ARG 3 0.337 -5.081 -1.060 21 HH12 ARG 3 HH12 ARG 3 -1.170 -5.724 -0.604 22 HH21 ARG 3 HH21 ARG 3 -0.275 -9.090 -1.218 23 HH22 ARG 3 HH22 ARG 3 -1.509 -8.072 -0.665 24 H TYR 4 H TYR 4 7.509 -5.113 -4.043 25 HA TYR 4 HA TYR 4 9.118 -3.147 -2.746 26 HB2 TYR 4 HB2 TYR 4 9.073 -4.416 -5.459 27 HB3 TYR 4 HB1 TYR 4 10.215 -3.190 -4.977 28 HD1 TYR 4 HD1 TYR 4 11.652 -3.788 -2.761 29 HD2 TYR 4 HD2 TYR 4 9.602 -6.627 -5.202 30 HE1 TYR 4 HE1 TYR 4 13.103 -5.540 -1.932 31 HE2 TYR 4 HE2 TYR 4 11.061 -8.403 -4.335 32 HH TYR 4 HH TYR 4 13.308 -8.582 -3.372 33 H MET 5 H MET 5 9.523 -1.515 -4.950 34 HA MET 5 HA MET 5 7.427 0.352 -4.630 35 HB2 MET 5 HB2 MET 5 9.929 0.701 -5.407 36 HB3 MET 5 HB1 MET 5 9.261 0.419 -7.000 37 HG2 MET 5 HG2 MET 5 7.699 2.258 -6.673 38 HG3 MET 5 HG1 MET 5 8.374 2.522 -5.067 39 HE1 MET 5 HE1 MET 5 9.188 4.878 -5.169 40 HE2 MET 5 HE2 MET 5 8.179 4.993 -6.618 41 HE3 MET 5 HE3 MET 5 9.822 5.655 -6.616 42 H PHE 6 H PHE 6 5.701 0.791 -5.727 43 HA PHE 6 HA PHE 6 4.007 0.714 -7.182 44 HB2 PHE 6 HB2 PHE 6 5.784 -0.948 -8.994 45 HB3 PHE 6 HB1 PHE 6 4.185 -0.361 -9.436 46 HD1 PHE 6 HD1 PHE 6 7.674 0.514 -8.901 47 HD2 PHE 6 HD2 PHE 6 3.820 2.008 -9.883 48 HE1 PHE 6 HE1 PHE 6 8.701 2.575 -9.675 49 HE2 PHE 6 HE2 PHE 6 4.837 4.104 -10.684 50 HZ PHE 6 HZ PHE 6 7.281 4.397 -10.589 51 H GLY 7 H GLY 7 5.222 -1.855 -5.546 52 HA2 GLY 7 HA2 GLY 7 3.241 -3.804 -6.206 53 HA3 GLY 7 HA1 GLY 7 4.277 -3.800 -4.778 54 H ASP 8 H ASP 8 1.444 -4.311 -4.961 55 HA ASP 8 HA ASP 8 -0.161 -2.073 -4.264 56 HB2 ASP 8 HB2 ASP 8 -1.153 -3.940 -5.162 57 HB3 ASP 8 HB1 ASP 8 -0.552 -5.022 -3.890 58 H CYS 9 H CYS 9 -0.866 -1.318 -2.338 59 HA CYS 9 HA CYS 9 -0.052 -2.758 0.023 60 HB2 CYS 9 HB2 CYS 9 1.381 -1.153 0.932 61 HB3 CYS 9 HB1 CYS 9 1.798 -1.321 -0.783 62 H GLU 10 H GLU 10 -1.201 -2.297 1.761 63 HA GLU 10 HA GLU 10 -3.045 -0.040 1.660 64 HB2 GLU 10 HB2 GLU 10 -3.486 -2.801 2.799 65 HB3 GLU 10 HB1 GLU 10 -4.569 -1.437 3.050 66 HG2 GLU 10 HG2 GLU 10 -4.956 -1.294 0.646 67 HG3 GLU 10 HG1 GLU 10 -3.852 -2.638 0.386 68 H LYS 11 H LYS 11 -0.609 -1.881 3.347 69 HA LYS 11 HA LYS 11 -0.492 0.169 5.346 70 HB2 LYS 11 HB2 LYS 11 0.127 -1.753 6.954 71 HB3 LYS 11 HB1 LYS 11 -1.573 -1.468 6.628 72 HG2 LYS 11 HG2 LYS 11 -1.549 -3.321 5.003 73 HG3 LYS 11 HG1 LYS 11 0.151 -3.603 5.365 74 HD2 LYS 11 HD2 LYS 11 -0.372 -4.224 7.622 75 HD3 LYS 11 HD1 LYS 11 -2.050 -3.719 7.422 76 HE2 LYS 11 HE2 LYS 11 -1.834 -6.156 7.310 77 HE3 LYS 11 HE1 LYS 11 -2.409 -5.489 5.788 78 HZ1 LYS 11 HZ1 LYS 11 0.393 -6.343 6.341 79 HZ2 LYS 11 HZ2 LYS 11 -0.193 -5.786 4.839 80 HZ3 LYS 11 HZ3 LYS 11 -0.758 -7.204 5.493 81 H ASP 12 H ASP 12 1.676 -0.028 6.409 82 HA ASP 12 HA ASP 12 3.626 -0.069 4.289 83 HB2 ASP 12 HB2 ASP 12 4.140 0.243 7.255 84 HB3 ASP 12 HB1 ASP 12 5.306 0.541 5.973 85 H GLU 13 H GLU 13 2.428 -2.319 6.340 86 HA GLU 13 HA GLU 13 4.610 -4.060 6.825 87 HB2 GLU 13 HB2 GLU 13 1.684 -4.600 6.561 88 HB3 GLU 13 HB1 GLU 13 2.857 -5.754 7.156 89 HG2 GLU 13 HG2 GLU 13 2.243 -3.096 8.421 90 HG3 GLU 13 HG1 GLU 13 1.679 -4.664 9.001 91 H ASP 14 H ASP 14 2.530 -3.494 4.132 92 HA ASP 14 HA ASP 14 2.908 -6.023 2.896 93 HB2 ASP 14 HB2 ASP 14 2.001 -3.453 1.553 94 HB3 ASP 14 HB1 ASP 14 1.745 -5.109 1.026 95 H CYS 15 H CYS 15 4.511 -2.997 2.963 96 HA CYS 15 HA CYS 15 6.124 -3.569 0.603 97 HB2 CYS 15 HB2 CYS 15 6.286 -1.145 2.349 98 HB3 CYS 15 HB1 CYS 15 6.788 -1.337 0.688 99 H CYS 16 H CYS 16 8.357 -3.557 0.714 100 HA CYS 16 HA CYS 16 9.684 -4.717 2.850 101 HB2 CYS 16 HB2 CYS 16 10.945 -2.943 0.796 102 HB3 CYS 16 HB1 CYS 16 11.662 -4.309 1.554 103 H LYS 17 H LYS 17 11.718 -3.582 3.757 104 HA LYS 17 HA LYS 17 10.724 -1.595 5.592 105 HB2 LYS 17 HB2 LYS 17 13.537 -2.590 5.261 106 HB3 LYS 17 HB1 LYS 17 12.863 -1.752 6.648 107 HG2 LYS 17 HG2 LYS 17 12.037 -4.449 5.664 108 HG3 LYS 17 HG1 LYS 17 13.137 -4.086 6.995 109 HD2 LYS 17 HD2 LYS 17 11.303 -2.984 8.202 110 HD3 LYS 17 HD1 LYS 17 10.230 -3.217 6.822 111 HE2 LYS 17 HE2 LYS 17 10.492 -5.675 7.119 112 HE3 LYS 17 HE1 LYS 17 11.421 -5.349 8.583 113 HZ1 LYS 17 HZ1 LYS 17 9.450 -4.202 9.485 114 HZ2 LYS 17 HZ2 LYS 17 9.124 -5.811 9.137 115 HZ3 LYS 17 HZ3 LYS 17 8.587 -4.606 8.105 116 H HIS 18 H HIS 18 13.140 -1.697 3.183 117 HA HIS 18 HA HIS 18 13.964 1.029 3.221 118 HB2 HIS 18 HB2 HIS 18 14.056 -0.952 0.944 119 HB3 HIS 18 HB1 HIS 18 14.658 0.686 0.798 120 HD1 HIS 18 HD1 HIS 18 15.768 -2.634 1.639 121 HD2 HIS 18 HD2 HIS 18 16.750 1.227 2.790 122 HE1 HIS 18 HE1 HIS 18 18.094 -2.758 2.567 123 H LEU 19 H LEU 19 10.927 0.063 2.603 124 HA LEU 19 HA LEU 19 10.443 2.342 0.874 125 HB2 LEU 19 HB2 LEU 19 9.243 -0.401 0.650 126 HB3 LEU 19 HB1 LEU 19 8.510 1.007 -0.079 127 HG LEU 19 HG LEU 19 10.941 1.212 -1.151 128 HD11 LEU 19 HD11 LEU 19 11.843 -0.752 -0.036 129 HD12 LEU 19 HD12 LEU 19 11.815 -0.919 -1.794 130 HD13 LEU 19 HD13 LEU 19 10.603 -1.745 -0.820 131 HD21 LEU 19 HD21 LEU 19 10.041 0.116 -3.108 132 HD22 LEU 19 HD22 LEU 19 8.859 1.171 -2.330 133 HD23 LEU 19 HD23 LEU 19 8.755 -0.582 -2.124 134 H GLY 20 H GLY 20 7.892 2.547 0.847 135 HA2 GLY 20 HA2 GLY 20 6.705 1.991 3.417 136 HA3 GLY 20 HA1 GLY 20 6.904 3.691 2.965 137 H CYS 21 H CYS 21 4.368 2.526 3.311 138 HA CYS 21 HA CYS 21 3.439 1.905 0.639 139 HB2 CYS 21 HB2 CYS 21 2.508 0.593 2.420 140 HB3 CYS 21 HB1 CYS 21 2.040 2.037 3.307 141 H LYS 22 H LYS 22 2.513 3.331 -0.710 142 HA LYS 22 HA LYS 22 1.751 5.882 0.425 143 HB2 LYS 22 HB2 LYS 22 2.450 5.107 -2.379 144 HB3 LYS 22 HB1 LYS 22 1.586 6.593 -2.011 145 HG2 LYS 22 HG2 LYS 22 4.188 5.784 -0.871 146 HG3 LYS 22 HG1 LYS 22 4.027 6.909 -2.241 147 HD2 LYS 22 HD2 LYS 22 2.630 8.343 -0.693 148 HD3 LYS 22 HD1 LYS 22 3.064 7.256 0.611 149 HE2 LYS 22 HE2 LYS 22 4.524 9.234 0.572 150 HE3 LYS 22 HE1 LYS 22 5.425 7.744 0.301 151 HZ1 LYS 22 HZ1 LYS 22 6.101 9.510 -1.200 152 HZ2 LYS 22 HZ2 LYS 22 4.552 9.605 -1.857 153 HZ3 LYS 22 HZ3 LYS 22 5.480 8.221 -2.051 154 H ARG 23 H ARG 23 -0.103 5.987 1.004 155 HA ARG 23 HA ARG 23 -2.179 4.253 0.087 156 HB2 ARG 23 HB2 ARG 23 -2.246 6.620 1.956 157 HB3 ARG 23 HB1 ARG 23 -3.616 5.583 1.626 158 HG2 ARG 23 HG2 ARG 23 -2.777 4.852 3.697 159 HG3 ARG 23 HG1 ARG 23 -2.185 3.694 2.497 160 HD2 ARG 23 HD2 ARG 23 0.002 4.563 2.615 161 HD3 ARG 23 HD1 ARG 23 -0.529 5.974 3.535 162 HE ARG 23 HE ARG 23 -1.313 3.946 5.087 163 HH11 ARG 23 HH11 ARG 23 1.882 4.651 3.687 164 HH12 ARG 23 HH12 ARG 23 2.707 3.839 4.935 165 HH21 ARG 23 HH21 ARG 23 -0.108 2.930 6.806 166 HH22 ARG 23 HH22 ARG 23 1.606 2.937 6.725 167 H LYS 24 H LYS 24 -0.849 6.932 -1.188 168 HA LYS 24 HA LYS 24 -3.325 8.173 -2.079 169 HB2 LYS 24 HB2 LYS 24 -1.477 9.642 -1.390 170 HB3 LYS 24 HB1 LYS 24 -0.421 8.886 -2.563 171 HG2 LYS 24 HG2 LYS 24 -1.167 11.079 -3.318 172 HG3 LYS 24 HG1 LYS 24 -1.739 9.805 -4.387 173 HD2 LYS 24 HD2 LYS 24 -3.496 11.458 -4.007 174 HD3 LYS 24 HD1 LYS 24 -3.952 9.910 -3.306 175 HE2 LYS 24 HE2 LYS 24 -3.321 10.709 -1.090 176 HE3 LYS 24 HE1 LYS 24 -2.779 12.237 -1.778 177 HZ1 LYS 24 HZ1 LYS 24 -5.559 11.218 -1.916 178 HZ2 LYS 24 HZ2 LYS 24 -5.020 12.757 -2.402 179 HZ3 LYS 24 HZ3 LYS 24 -5.011 12.332 -0.785 180 H MET 25 H MET 25 -0.796 6.096 -3.062 181 HA MET 25 HA MET 25 -1.849 6.040 -5.787 182 HB2 MET 25 HB2 MET 25 0.949 5.477 -4.808 183 HB3 MET 25 HB1 MET 25 0.357 5.118 -6.396 184 HG2 MET 25 HG2 MET 25 0.464 7.855 -5.164 185 HG3 MET 25 HG1 MET 25 1.566 7.216 -6.383 186 HE1 MET 25 HE1 MET 25 0.834 6.669 -8.908 187 HE2 MET 25 HE2 MET 25 -0.802 6.895 -9.522 188 HE3 MET 25 HE3 MET 25 -0.473 5.623 -8.347 189 H LYS 26 H LYS 26 -1.651 4.321 -2.963 190 HA LYS 26 HA LYS 26 -2.148 2.270 -2.270 191 HB2 LYS 26 HB2 LYS 26 -3.242 1.784 -5.045 192 HB3 LYS 26 HB1 LYS 26 -3.538 0.793 -3.635 193 HG2 LYS 26 HG2 LYS 26 -4.472 3.614 -4.080 194 HG3 LYS 26 HG1 LYS 26 -5.458 2.159 -3.901 195 HD2 LYS 26 HD2 LYS 26 -4.555 1.910 -1.596 196 HD3 LYS 26 HD1 LYS 26 -3.698 3.429 -1.833 197 HE2 LYS 26 HE2 LYS 26 -5.765 3.851 -0.596 198 HE3 LYS 26 HE1 LYS 26 -5.848 4.578 -2.195 199 HZ1 LYS 26 HZ1 LYS 26 -7.897 3.418 -1.570 200 HZ2 LYS 26 HZ2 LYS 26 -7.048 1.961 -1.490 201 HZ3 LYS 26 HZ3 LYS 26 -7.200 2.770 -2.955 202 H TYR 27 H TYR 27 0.303 2.854 -3.309 203 HA TYR 27 HA TYR 27 1.227 0.155 -3.551 204 HB2 TYR 27 HB2 TYR 27 2.714 0.436 -5.460 205 HB3 TYR 27 HB1 TYR 27 1.046 0.605 -5.924 206 HD1 TYR 27 HD1 TYR 27 3.792 2.913 -4.765 207 HD2 TYR 27 HD2 TYR 27 0.765 2.136 -7.635 208 HE1 TYR 27 HE1 TYR 27 4.454 4.920 -5.973 209 HE2 TYR 27 HE2 TYR 27 1.410 4.170 -8.862 210 HH TYR 27 HH TYR 27 4.300 5.792 -8.290 211 H CYS 28 H CYS 28 3.488 -0.085 -3.420 212 HA CYS 28 HA CYS 28 4.478 1.499 -1.261 213 HB2 CYS 28 HB2 CYS 28 5.882 -0.660 -2.834 214 HB3 CYS 28 HB1 CYS 28 6.322 -0.054 -1.243 215 H ALA 29 H ALA 29 5.954 3.042 -1.291 216 HA ALA 29 HA ALA 29 7.414 3.630 -3.762 217 HB1 ALA 29 HB1 ALA 29 7.248 6.022 -3.193 218 HB2 ALA 29 HB2 ALA 29 6.254 5.618 -1.794 219 HB3 ALA 29 HB3 ALA 29 5.646 5.319 -3.423 220 H TRP 30 H TRP 30 9.310 5.367 -2.804 221 HA TRP 30 HA TRP 30 10.782 3.531 -1.222 222 HB2 TRP 30 HB2 TRP 30 11.551 6.228 -2.278 223 HB3 TRP 30 HB1 TRP 30 12.608 5.273 -1.255 224 HD1 TRP 30 HD TRP 30 11.674 5.741 -4.765 225 HE1 TRP 30 HE1 TRP 30 12.754 3.862 -6.213 226 HE3 TRP 30 HE3 TRP 30 13.040 2.759 -1.087 227 HZ2 TRP 30 HZ2 TRP 30 14.043 1.363 -5.742 228 HZ3 TRP 30 HZ3 TRP 30 14.220 0.578 -1.552 229 HH2 TRP 30 HH TRP 30 14.695 -0.080 -3.848 230 H ASP 31 H ASP 31 8.568 5.648 -0.174 231 HA ASP 31 HA ASP 31 9.349 5.299 2.459 232 HB2 ASP 31 HB2 ASP 31 9.612 7.590 3.145 233 HB3 ASP 31 HB1 ASP 31 10.752 7.318 1.835 234 H PHE 32 H PHE 32 7.731 6.204 3.738 235 HA PHE 32 HA PHE 32 5.110 6.048 2.391 236 HB2 PHE 32 HB2 PHE 32 4.194 5.567 4.693 237 HB3 PHE 32 HB1 PHE 32 5.223 4.333 3.999 238 HD1 PHE 32 HD1 PHE 32 6.941 3.450 5.285 239 HD2 PHE 32 HD2 PHE 32 5.354 7.259 6.333 240 HE1 PHE 32 HE1 PHE 32 8.295 3.451 7.338 241 HE2 PHE 32 HE2 PHE 32 6.709 7.259 8.386 242 HZ PHE 32 HZ PHE 32 8.179 5.353 8.888 243 H THR 33 H THR 33 7.043 8.449 3.400 244 HA THR 33 HA THR 33 5.137 9.876 4.985 245 HB THR 33 HB THR 33 7.856 10.700 3.982 246 HG1 THR 33 HG1 THR 33 6.929 9.394 6.325 247 HG21 THR 33 HG21 THR 33 6.175 11.797 6.253 248 HG22 THR 33 HG22 THR 33 6.428 12.599 4.702 249 HG23 THR 33 HG23 THR 33 7.787 12.357 5.804 250 H PHE 34 H PHE 34 3.519 10.179 3.590 251 HA PHE 34 HA PHE 34 3.882 11.570 1.090 252 HB2 PHE 34 HB2 PHE 34 2.111 9.894 1.282 253 HB3 PHE 34 HB1 PHE 34 1.360 10.806 2.585 254 HD1 PHE 34 HD1 PHE 34 -0.272 12.384 2.100 255 HD2 PHE 34 HD2 PHE 34 2.328 11.052 -0.980 256 HE1 PHE 34 HE1 PHE 34 -1.593 13.632 0.460 257 HE2 PHE 34 HE2 PHE 34 1.009 12.302 -2.641 258 HZ PHE 34 HZ PHE 34 -0.957 13.596 -1.917 259 H THR 35 H THR 35 4.288 13.650 1.102 260 HA THR 35 HA THR 35 3.518 15.295 3.345 261 HB THR 35 HB THR 35 4.818 17.037 2.068 262 HG1 THR 35 HG1 THR 35 5.102 16.548 0.042 263 HG21 THR 35 HG21 THR 35 6.211 14.415 2.651 264 HG22 THR 35 HG22 THR 35 5.880 15.690 3.825 265 HG23 THR 35 HG23 THR 35 7.010 15.978 2.501 Start of MODEL 10 1 H1 ASP 1 HT1 ASP 1 5.748 -12.255 2.644 2 H2 ASP 1 HT2 ASP 1 7.115 -11.751 3.471 3 H3 ASP 1 HT3 ASP 1 7.146 -13.213 2.635 4 HA ASP 1 HA ASP 1 8.324 -11.439 1.453 5 HB2 ASP 1 HB2 ASP 1 5.721 -12.253 0.143 6 HB3 ASP 1 HB1 ASP 1 7.119 -11.592 -0.697 7 H CYS 2 H CYS 2 8.193 -9.393 0.365 8 HA CYS 2 HA CYS 2 5.935 -7.762 1.214 9 HB2 CYS 2 HB2 CYS 2 7.607 -5.991 1.297 10 HB3 CYS 2 HB1 CYS 2 7.727 -7.153 2.614 11 H ARG 3 H ARG 3 5.880 -5.818 -0.028 12 HA ARG 3 HA ARG 3 6.348 -6.390 -2.850 13 HB2 ARG 3 HB2 ARG 3 4.522 -4.506 -1.420 14 HB3 ARG 3 HB1 ARG 3 4.913 -4.232 -3.103 15 HG2 ARG 3 HG2 ARG 3 2.847 -5.384 -3.084 16 HG3 ARG 3 HG1 ARG 3 4.048 -6.599 -3.518 17 HD2 ARG 3 HD2 ARG 3 4.119 -7.287 -1.157 18 HD3 ARG 3 HD1 ARG 3 2.830 -6.115 -0.841 19 HE ARG 3 HE ARG 3 2.103 -7.895 -2.911 20 HH11 ARG 3 HH11 ARG 3 2.355 -7.718 0.635 21 HH12 ARG 3 HH12 ARG 3 1.218 -8.945 0.893 22 HH21 ARG 3 HH21 ARG 3 0.515 -9.601 -2.496 23 HH22 ARG 3 HH22 ARG 3 0.151 -10.023 -0.891 24 H TYR 4 H TYR 4 7.718 -5.215 -4.069 25 HA TYR 4 HA TYR 4 9.286 -3.282 -2.741 26 HB2 TYR 4 HB2 TYR 4 9.366 -4.573 -5.447 27 HB3 TYR 4 HB1 TYR 4 10.448 -3.304 -4.957 28 HD1 TYR 4 HD1 TYR 4 11.897 -3.677 -2.839 29 HD2 TYR 4 HD2 TYR 4 9.880 -6.822 -4.894 30 HE1 TYR 4 HE1 TYR 4 13.410 -5.278 -1.837 31 HE2 TYR 4 HE2 TYR 4 11.404 -8.455 -3.864 32 HH TYR 4 HH TYR 4 13.586 -8.526 -2.907 33 H MET 5 H MET 5 9.817 -1.628 -4.967 34 HA MET 5 HA MET 5 7.796 0.325 -4.535 35 HB2 MET 5 HB2 MET 5 10.301 0.646 -5.319 36 HB3 MET 5 HB1 MET 5 9.627 0.381 -6.913 37 HG2 MET 5 HG2 MET 5 8.109 2.261 -6.572 38 HG3 MET 5 HG1 MET 5 8.844 2.543 -4.994 39 HE1 MET 5 HE1 MET 5 9.666 4.922 -5.318 40 HE2 MET 5 HE2 MET 5 8.670 4.935 -6.781 41 HE3 MET 5 HE3 MET 5 10.328 5.560 -6.821 42 H PHE 6 H PHE 6 6.058 0.839 -5.558 43 HA PHE 6 HA PHE 6 4.304 0.845 -6.925 44 HB2 PHE 6 HB2 PHE 6 6.053 -0.570 -8.959 45 HB3 PHE 6 HB1 PHE 6 4.451 0.079 -9.289 46 HD1 PHE 6 HD1 PHE 6 7.950 0.806 -8.907 47 HD2 PHE 6 HD2 PHE 6 4.085 2.544 -9.175 48 HE1 PHE 6 HE1 PHE 6 8.975 2.959 -9.361 49 HE2 PHE 6 HE2 PHE 6 5.100 4.734 -9.654 50 HZ PHE 6 HZ PHE 6 7.551 4.952 -9.754 51 H GLY 7 H GLY 7 5.407 -1.726 -5.387 52 HA2 GLY 7 HA2 GLY 7 3.530 -3.683 -6.351 53 HA3 GLY 7 HA1 GLY 7 4.475 -3.794 -4.874 54 H ASP 8 H ASP 8 1.819 -4.480 -4.893 55 HA ASP 8 HA ASP 8 0.104 -2.281 -4.251 56 HB2 ASP 8 HB2 ASP 8 -0.766 -4.122 -5.278 57 HB3 ASP 8 HB1 ASP 8 -0.227 -5.247 -4.014 58 H CYS 9 H CYS 9 -0.648 -1.613 -2.332 59 HA CYS 9 HA CYS 9 0.171 -3.051 0.042 60 HB2 CYS 9 HB2 CYS 9 1.435 -1.269 0.985 61 HB3 CYS 9 HB1 CYS 9 1.962 -1.606 -0.681 62 H GLU 10 H GLU 10 -0.895 -2.449 1.879 63 HA GLU 10 HA GLU 10 -3.108 -0.533 1.663 64 HB2 GLU 10 HB2 GLU 10 -2.815 -3.183 3.037 65 HB3 GLU 10 HB1 GLU 10 -3.930 -1.983 3.670 66 HG2 GLU 10 HG2 GLU 10 -4.002 -2.929 0.834 67 HG3 GLU 10 HG1 GLU 10 -4.909 -3.715 2.128 68 H LYS 11 H LYS 11 -0.532 -1.954 3.550 69 HA LYS 11 HA LYS 11 -0.343 0.428 5.201 70 HB2 LYS 11 HB2 LYS 11 0.314 -1.152 7.045 71 HB3 LYS 11 HB1 LYS 11 -1.382 -1.220 6.609 72 HG2 LYS 11 HG2 LYS 11 -0.767 -3.205 5.145 73 HG3 LYS 11 HG1 LYS 11 0.804 -3.174 5.938 74 HD2 LYS 11 HD2 LYS 11 -0.249 -3.544 8.087 75 HD3 LYS 11 HD1 LYS 11 -1.847 -3.470 7.340 76 HE2 LYS 11 HE2 LYS 11 0.288 -5.544 6.833 77 HE3 LYS 11 HE1 LYS 11 -1.227 -5.782 7.695 78 HZ1 LYS 11 HZ1 LYS 11 -0.879 -5.281 4.770 79 HZ2 LYS 11 HZ2 LYS 11 -2.359 -5.168 5.557 80 HZ3 LYS 11 HZ3 LYS 11 -1.548 -6.627 5.540 81 H ASP 12 H ASP 12 1.916 0.143 6.336 82 HA ASP 12 HA ASP 12 3.784 0.122 4.125 83 HB2 ASP 12 HB2 ASP 12 4.387 0.442 7.071 84 HB3 ASP 12 HB1 ASP 12 5.510 0.744 5.753 85 H GLU 13 H GLU 13 2.681 -2.078 6.335 86 HA GLU 13 HA GLU 13 4.934 -3.766 6.702 87 HB2 GLU 13 HB2 GLU 13 2.524 -3.624 7.834 88 HB3 GLU 13 HB1 GLU 13 2.237 -4.869 6.618 89 HG2 GLU 13 HG2 GLU 13 2.860 -5.878 8.749 90 HG3 GLU 13 HG1 GLU 13 4.062 -6.205 7.496 91 H ASP 14 H ASP 14 2.636 -3.318 4.164 92 HA ASP 14 HA ASP 14 2.943 -5.940 3.071 93 HB2 ASP 14 HB2 ASP 14 1.823 -3.497 1.662 94 HB3 ASP 14 HB1 ASP 14 1.630 -5.199 1.246 95 H CYS 15 H CYS 15 4.497 -2.932 2.875 96 HA CYS 15 HA CYS 15 5.996 -3.564 0.479 97 HB2 CYS 15 HB2 CYS 15 6.259 -1.220 2.337 98 HB3 CYS 15 HB1 CYS 15 6.882 -1.368 0.706 99 H CYS 16 H CYS 16 8.284 -3.557 0.551 100 HA CYS 16 HA CYS 16 9.455 -4.971 2.643 101 HB2 CYS 16 HB2 CYS 16 10.763 -3.433 0.419 102 HB3 CYS 16 HB1 CYS 16 11.526 -4.640 1.369 103 H LYS 17 H LYS 17 11.780 -4.044 3.288 104 HA LYS 17 HA LYS 17 11.262 -2.525 5.578 105 HB2 LYS 17 HB2 LYS 17 13.891 -2.987 4.192 106 HB3 LYS 17 HB1 LYS 17 13.704 -2.331 5.806 107 HG2 LYS 17 HG2 LYS 17 12.563 -4.323 6.446 108 HG3 LYS 17 HG1 LYS 17 12.882 -5.046 4.873 109 HD2 LYS 17 HD2 LYS 17 15.303 -4.804 5.217 110 HD3 LYS 17 HD1 LYS 17 15.013 -4.061 6.787 111 HE2 LYS 17 HE2 LYS 17 14.197 -6.869 6.046 112 HE3 LYS 17 HE1 LYS 17 15.679 -6.451 6.899 113 HZ1 LYS 17 HZ1 LYS 17 13.943 -7.152 8.406 114 HZ2 LYS 17 HZ2 LYS 17 12.918 -5.926 7.891 115 HZ3 LYS 17 HZ3 LYS 17 14.342 -5.550 8.708 116 H HIS 18 H HIS 18 13.144 -1.662 2.891 117 HA HIS 18 HA HIS 18 13.425 1.113 3.662 118 HB2 HIS 18 HB2 HIS 18 14.325 -0.290 1.142 119 HB3 HIS 18 HB1 HIS 18 14.798 1.332 1.625 120 HD1 HIS 18 HD1 HIS 18 15.695 -2.215 2.083 121 HD2 HIS 18 HD2 HIS 18 16.460 1.405 3.968 122 HE1 HIS 18 HE1 HIS 18 17.641 -2.627 3.627 123 H LEU 19 H LEU 19 10.697 0.055 2.845 124 HA LEU 19 HA LEU 19 10.104 2.117 0.844 125 HB2 LEU 19 HB2 LEU 19 8.988 -0.683 0.963 126 HB3 LEU 19 HB1 LEU 19 8.452 0.579 -0.122 127 HG LEU 19 HG LEU 19 11.277 -0.480 -0.171 128 HD11 LEU 19 HD11 LEU 19 10.623 -1.835 -1.995 129 HD12 LEU 19 HD12 LEU 19 8.970 -1.236 -1.904 130 HD13 LEU 19 HD13 LEU 19 9.600 -2.266 -0.613 131 HD21 LEU 19 HD21 LEU 19 9.603 1.034 -2.153 132 HD22 LEU 19 HD22 LEU 19 11.238 0.422 -2.411 133 HD23 LEU 19 HD23 LEU 19 10.953 1.672 -1.204 134 H GLY 20 H GLY 20 7.948 2.830 0.928 135 HA2 GLY 20 HA2 GLY 20 6.474 2.237 3.388 136 HA3 GLY 20 HA1 GLY 20 6.807 3.912 2.935 137 H CYS 21 H CYS 21 4.227 2.693 3.152 138 HA CYS 21 HA CYS 21 3.402 2.156 0.416 139 HB2 CYS 21 HB2 CYS 21 2.522 0.717 2.153 140 HB3 CYS 21 HB1 CYS 21 1.901 2.102 3.036 141 H LYS 22 H LYS 22 2.686 3.731 -0.909 142 HA LYS 22 HA LYS 22 1.796 6.194 0.279 143 HB2 LYS 22 HB2 LYS 22 2.334 5.390 -2.544 144 HB3 LYS 22 HB1 LYS 22 1.336 6.794 -2.194 145 HG2 LYS 22 HG2 LYS 22 4.092 6.287 -1.300 146 HG3 LYS 22 HG1 LYS 22 3.653 7.439 -2.579 147 HD2 LYS 22 HD2 LYS 22 2.151 8.455 -0.680 148 HD3 LYS 22 HD1 LYS 22 3.200 7.581 0.402 149 HE2 LYS 22 HE2 LYS 22 4.041 9.686 -1.588 150 HE3 LYS 22 HE1 LYS 22 3.996 9.853 0.166 151 HZ1 LYS 22 HZ1 LYS 22 5.790 8.113 0.251 152 HZ2 LYS 22 HZ2 LYS 22 6.232 9.508 -0.538 153 HZ3 LYS 22 HZ3 LYS 22 5.850 8.163 -1.435 154 H ARG 23 H ARG 23 -0.016 6.329 0.992 155 HA ARG 23 HA ARG 23 -2.127 4.526 0.440 156 HB2 ARG 23 HB2 ARG 23 -1.938 7.040 2.054 157 HB3 ARG 23 HB1 ARG 23 -3.464 6.222 1.812 158 HG2 ARG 23 HG2 ARG 23 -2.571 5.632 3.930 159 HG3 ARG 23 HG1 ARG 23 -2.507 4.216 2.865 160 HD2 ARG 23 HD2 ARG 23 -0.113 4.587 2.582 161 HD3 ARG 23 HD1 ARG 23 -0.208 6.020 3.612 162 HE ARG 23 HE ARG 23 -1.316 3.950 5.047 163 HH11 ARG 23 HH11 ARG 23 1.875 4.617 3.694 164 HH12 ARG 23 HH12 ARG 23 2.719 3.763 4.906 165 HH21 ARG 23 HH21 ARG 23 -0.133 2.824 6.736 166 HH22 ARG 23 HH22 ARG 23 1.586 2.812 6.667 167 H LYS 24 H LYS 24 -1.036 6.995 -1.376 168 HA LYS 24 HA LYS 24 -3.654 8.126 -2.020 169 HB2 LYS 24 HB2 LYS 24 -0.945 8.717 -3.233 170 HB3 LYS 24 HB1 LYS 24 -2.419 9.637 -3.481 171 HG2 LYS 24 HG2 LYS 24 -0.968 9.349 -0.860 172 HG3 LYS 24 HG1 LYS 24 -0.859 10.738 -1.939 173 HD2 LYS 24 HD2 LYS 24 -3.235 11.181 -1.629 174 HD3 LYS 24 HD1 LYS 24 -3.381 9.752 -0.604 175 HE2 LYS 24 HE2 LYS 24 -3.220 11.791 0.739 176 HE3 LYS 24 HE1 LYS 24 -1.843 10.727 1.005 177 HZ1 LYS 24 HZ1 LYS 24 -0.522 12.144 -0.456 178 HZ2 LYS 24 HZ2 LYS 24 -1.178 13.041 0.796 179 HZ3 LYS 24 HZ3 LYS 24 -1.853 13.138 -0.731 180 H MET 25 H MET 25 -1.094 6.131 -3.259 181 HA MET 25 HA MET 25 -2.702 5.630 -5.639 182 HB2 MET 25 HB2 MET 25 0.226 5.684 -5.168 183 HB3 MET 25 HB1 MET 25 -0.470 4.943 -6.587 184 HG2 MET 25 HG2 MET 25 -0.798 7.831 -5.759 185 HG3 MET 25 HG1 MET 25 0.300 7.248 -7.006 186 HE1 MET 25 HE1 MET 25 -2.167 6.000 -9.775 187 HE2 MET 25 HE2 MET 25 -1.450 5.029 -8.493 188 HE3 MET 25 HE3 MET 25 -0.479 6.243 -9.327 189 H LYS 26 H LYS 26 -1.828 4.337 -2.793 190 HA LYS 26 HA LYS 26 -1.614 2.381 -1.850 191 HB2 LYS 26 HB2 LYS 26 -3.627 1.669 -3.961 192 HB3 LYS 26 HB1 LYS 26 -3.097 0.515 -2.748 193 HG2 LYS 26 HG2 LYS 26 -4.432 3.167 -2.194 194 HG3 LYS 26 HG1 LYS 26 -5.177 1.572 -2.050 195 HD2 LYS 26 HD2 LYS 26 -3.465 0.978 -0.342 196 HD3 LYS 26 HD1 LYS 26 -2.837 2.616 -0.446 197 HE2 LYS 26 HE2 LYS 26 -4.280 2.413 1.485 198 HE3 LYS 26 HE1 LYS 26 -5.008 3.490 0.297 199 HZ1 LYS 26 HZ1 LYS 26 -6.510 1.725 -0.362 200 HZ2 LYS 26 HZ2 LYS 26 -6.589 1.903 1.301 201 HZ3 LYS 26 HZ3 LYS 26 -5.729 0.621 0.638 202 H TYR 27 H TYR 27 0.490 2.885 -3.073 203 HA TYR 27 HA TYR 27 1.415 0.210 -3.587 204 HB2 TYR 27 HB2 TYR 27 2.794 0.635 -5.530 205 HB3 TYR 27 HB1 TYR 27 1.125 0.941 -5.917 206 HD1 TYR 27 HD1 TYR 27 0.707 2.848 -7.209 207 HD2 TYR 27 HD2 TYR 27 4.187 2.786 -4.785 208 HE1 TYR 27 HE1 TYR 27 1.408 5.022 -8.142 209 HE2 TYR 27 HE2 TYR 27 4.889 4.940 -5.691 210 HH TYR 27 HH TYR 27 4.526 6.309 -7.599 211 H CYS 28 H CYS 28 3.727 0.027 -3.624 212 HA CYS 28 HA CYS 28 4.686 1.422 -1.310 213 HB2 CYS 28 HB2 CYS 28 6.003 -0.704 -2.984 214 HB3 CYS 28 HB1 CYS 28 6.534 -0.153 -1.396 215 H ALA 29 H ALA 29 5.972 3.051 -1.269 216 HA ALA 29 HA ALA 29 7.535 3.804 -3.636 217 HB1 ALA 29 HB1 ALA 29 5.717 5.404 -3.206 218 HB2 ALA 29 HB2 ALA 29 7.282 6.130 -2.843 219 HB3 ALA 29 HB3 ALA 29 6.250 5.563 -1.532 220 H TRP 30 H TRP 30 9.314 5.536 -2.471 221 HA TRP 30 HA TRP 30 10.767 3.660 -0.943 222 HB2 TRP 30 HB2 TRP 30 11.545 6.407 -1.874 223 HB3 TRP 30 HB1 TRP 30 12.586 5.412 -0.869 224 HD1 TRP 30 HD TRP 30 11.704 5.976 -4.416 225 HE1 TRP 30 HE1 TRP 30 12.802 4.156 -5.886 226 HE3 TRP 30 HE3 TRP 30 13.074 2.918 -0.804 227 HZ2 TRP 30 HZ2 TRP 30 14.099 1.662 -5.483 228 HZ3 TRP 30 HZ3 TRP 30 14.273 0.768 -1.324 229 HH2 TRP 30 HH TRP 30 14.760 0.182 -3.633 230 H ASP 31 H ASP 31 8.543 5.858 0.028 231 HA ASP 31 HA ASP 31 8.910 5.183 2.660 232 HB2 ASP 31 HB2 ASP 31 9.484 7.284 3.696 233 HB3 ASP 31 HB1 ASP 31 10.711 6.929 2.487 234 H PHE 32 H PHE 32 7.165 5.847 3.790 235 HA PHE 32 HA PHE 32 4.933 6.598 2.149 236 HB2 PHE 32 HB2 PHE 32 3.486 6.467 4.186 237 HB3 PHE 32 HB1 PHE 32 4.405 5.008 3.906 238 HD1 PHE 32 HD1 PHE 32 6.231 4.409 5.424 239 HD2 PHE 32 HD2 PHE 32 3.774 7.790 6.158 240 HE1 PHE 32 HE1 PHE 32 6.988 4.442 7.758 241 HE2 PHE 32 HE2 PHE 32 4.534 7.838 8.499 242 HZ PHE 32 HZ PHE 32 6.140 6.162 9.299 243 H THR 33 H THR 33 6.381 8.119 4.981 244 HA THR 33 HA THR 33 6.378 10.670 3.746 245 HB THR 33 HB THR 33 4.628 10.330 6.206 246 HG1 THR 33 HG1 THR 33 4.054 10.079 3.569 247 HG21 THR 33 HG21 THR 33 5.715 12.527 6.028 248 HG22 THR 33 HG22 THR 33 3.973 12.667 5.799 249 HG23 THR 33 HG23 THR 33 5.047 12.730 4.406 250 H PHE 34 H PHE 34 8.550 10.144 4.237 251 HA PHE 34 HA PHE 34 9.309 10.170 7.064 252 HB2 PHE 34 HB2 PHE 34 10.382 8.513 5.558 253 HB3 PHE 34 HB1 PHE 34 11.051 9.832 4.615 254 HD1 PHE 34 HD1 PHE 34 11.111 8.248 7.964 255 HD2 PHE 34 HD2 PHE 34 13.076 10.853 5.238 256 HE1 PHE 34 HE1 PHE 34 13.095 8.257 9.411 257 HE2 PHE 34 HE2 PHE 34 15.066 10.873 6.683 258 HZ PHE 34 HZ PHE 34 15.077 9.571 8.773 259 H THR 35 H THR 35 9.556 12.039 7.990 260 HA THR 35 HA THR 35 10.383 14.342 6.389 261 HB THR 35 HB THR 35 9.275 14.296 9.200 262 HG1 THR 35 HG1 THR 35 8.094 14.172 6.673 263 HG21 THR 35 HG21 THR 35 10.479 16.358 8.555 264 HG22 THR 35 HG22 THR 35 8.749 16.651 8.738 265 HG23 THR 35 HG23 THR 35 9.452 16.502 7.128 Start of MODEL 11 1 H1 ASP 1 HT1 ASP 1 4.049 -11.714 0.957 2 H2 ASP 1 HT2 ASP 1 4.876 -11.511 2.395 3 H3 ASP 1 HT3 ASP 1 4.987 -12.981 1.596 4 HA ASP 1 HA ASP 1 6.988 -11.668 1.287 5 HB2 ASP 1 HB2 ASP 1 5.239 -11.774 -1.181 6 HB3 ASP 1 HB1 ASP 1 6.954 -11.402 -1.212 7 H CYS 2 H CYS 2 7.780 -9.578 1.432 8 HA CYS 2 HA CYS 2 5.876 -7.532 1.335 9 HB2 CYS 2 HB2 CYS 2 7.744 -6.020 1.516 10 HB3 CYS 2 HB1 CYS 2 7.673 -7.135 2.841 11 H ARG 3 H ARG 3 5.873 -5.830 0.093 12 HA ARG 3 HA ARG 3 6.268 -6.470 -2.731 13 HB2 ARG 3 HB2 ARG 3 4.763 -4.148 -1.529 14 HB3 ARG 3 HB1 ARG 3 4.663 -4.736 -3.184 15 HG2 ARG 3 HG2 ARG 3 3.653 -6.099 -0.693 16 HG3 ARG 3 HG1 ARG 3 2.686 -5.365 -1.968 17 HD2 ARG 3 HD2 ARG 3 3.508 -7.039 -3.547 18 HD3 ARG 3 HD1 ARG 3 4.486 -7.768 -2.269 19 HE ARG 3 HE ARG 3 1.669 -7.536 -1.707 20 HH11 ARG 3 HH11 ARG 3 4.201 -9.653 -3.004 21 HH12 ARG 3 HH12 ARG 3 3.296 -11.080 -2.788 22 HH21 ARG 3 HH21 ARG 3 0.435 -9.528 -1.423 23 HH22 ARG 3 HH22 ARG 3 1.147 -11.007 -1.861 24 H TYR 4 H TYR 4 7.519 -5.170 -4.068 25 HA TYR 4 HA TYR 4 9.236 -3.350 -2.731 26 HB2 TYR 4 HB2 TYR 4 9.199 -4.618 -5.451 27 HB3 TYR 4 HB1 TYR 4 10.357 -3.413 -4.948 28 HD1 TYR 4 HD1 TYR 4 11.616 -3.966 -2.639 29 HD2 TYR 4 HD2 TYR 4 9.799 -6.871 -5.179 30 HE1 TYR 4 HE1 TYR 4 13.042 -5.669 -1.684 31 HE2 TYR 4 HE2 TYR 4 11.237 -8.607 -4.198 32 HH TYR 4 HH TYR 4 13.272 -8.804 -3.068 33 H MET 5 H MET 5 9.739 -1.710 -4.998 34 HA MET 5 HA MET 5 7.705 0.236 -4.527 35 HB2 MET 5 HB2 MET 5 10.230 0.550 -5.271 36 HB3 MET 5 HB1 MET 5 9.557 0.353 -6.876 37 HG2 MET 5 HG2 MET 5 8.051 2.229 -6.458 38 HG3 MET 5 HG1 MET 5 8.791 2.433 -4.870 39 HE1 MET 5 HE1 MET 5 9.670 4.787 -5.039 40 HE2 MET 5 HE2 MET 5 8.633 4.903 -6.470 41 HE3 MET 5 HE3 MET 5 10.297 5.515 -6.515 42 H PHE 6 H PHE 6 6.030 0.834 -5.651 43 HA PHE 6 HA PHE 6 4.328 0.869 -7.088 44 HB2 PHE 6 HB2 PHE 6 6.152 -0.619 -8.995 45 HB3 PHE 6 HB1 PHE 6 4.567 0.009 -9.433 46 HD1 PHE 6 HD1 PHE 6 8.033 0.781 -8.836 47 HD2 PHE 6 HD2 PHE 6 4.187 2.463 -9.468 48 HE1 PHE 6 HE1 PHE 6 9.070 2.924 -9.309 49 HE2 PHE 6 HE2 PHE 6 5.214 4.635 -9.962 50 HZ PHE 6 HZ PHE 6 7.657 4.880 -9.887 51 H GLY 7 H GLY 7 5.275 -1.648 -5.441 52 HA2 GLY 7 HA2 GLY 7 3.365 -3.568 -6.441 53 HA3 GLY 7 HA1 GLY 7 4.358 -3.720 -4.990 54 H ASP 8 H ASP 8 1.505 -4.132 -5.362 55 HA ASP 8 HA ASP 8 -0.042 -1.974 -4.325 56 HB2 ASP 8 HB2 ASP 8 -1.057 -3.550 -5.606 57 HB3 ASP 8 HB1 ASP 8 -0.542 -4.901 -4.582 58 H CYS 9 H CYS 9 -0.776 -1.533 -2.354 59 HA CYS 9 HA CYS 9 -0.139 -3.249 -0.134 60 HB2 CYS 9 HB2 CYS 9 1.369 -1.698 0.953 61 HB3 CYS 9 HB1 CYS 9 1.890 -2.111 -0.701 62 H GLU 10 H GLU 10 -1.158 -2.549 1.825 63 HA GLU 10 HA GLU 10 -2.947 -0.220 1.626 64 HB2 GLU 10 HB2 GLU 10 -3.128 -2.773 3.199 65 HB3 GLU 10 HB1 GLU 10 -3.881 -1.314 3.793 66 HG2 GLU 10 HG2 GLU 10 -5.466 -2.740 2.678 67 HG3 GLU 10 HG1 GLU 10 -5.278 -1.203 1.836 68 H LYS 11 H LYS 11 -0.469 -1.950 3.442 69 HA LYS 11 HA LYS 11 -0.164 0.357 5.177 70 HB2 LYS 11 HB2 LYS 11 0.457 -1.260 6.955 71 HB3 LYS 11 HB1 LYS 11 -1.224 -1.353 6.489 72 HG2 LYS 11 HG2 LYS 11 -0.662 -3.342 5.102 73 HG3 LYS 11 HG1 LYS 11 0.994 -3.238 5.690 74 HD2 LYS 11 HD2 LYS 11 0.174 -3.543 7.989 75 HD3 LYS 11 HD1 LYS 11 -1.472 -3.667 7.380 76 HE2 LYS 11 HE2 LYS 11 0.816 -5.562 6.791 77 HE3 LYS 11 HE1 LYS 11 -0.560 -5.879 7.830 78 HZ1 LYS 11 HZ1 LYS 11 -0.904 -6.942 5.776 79 HZ2 LYS 11 HZ2 LYS 11 -0.534 -5.610 4.869 80 HZ3 LYS 11 HZ3 LYS 11 -1.980 -5.632 5.767 81 H ASP 12 H ASP 12 2.043 0.121 6.237 82 HA ASP 12 HA ASP 12 3.941 0.152 4.064 83 HB2 ASP 12 HB2 ASP 12 4.456 0.478 7.031 84 HB3 ASP 12 HB1 ASP 12 5.626 0.781 5.752 85 H GLU 13 H GLU 13 2.830 -2.067 6.238 86 HA GLU 13 HA GLU 13 5.174 -3.691 6.569 87 HB2 GLU 13 HB2 GLU 13 2.300 -4.293 6.864 88 HB3 GLU 13 HB1 GLU 13 3.572 -5.413 7.288 89 HG2 GLU 13 HG2 GLU 13 4.445 -3.722 8.909 90 HG3 GLU 13 HG1 GLU 13 3.026 -2.736 8.561 91 H ASP 14 H ASP 14 2.682 -3.372 4.219 92 HA ASP 14 HA ASP 14 2.959 -5.983 3.157 93 HB2 ASP 14 HB2 ASP 14 1.906 -3.549 1.669 94 HB3 ASP 14 HB1 ASP 14 1.736 -5.261 1.292 95 H CYS 15 H CYS 15 4.520 -2.956 2.829 96 HA CYS 15 HA CYS 15 6.038 -3.660 0.464 97 HB2 CYS 15 HB2 CYS 15 6.343 -1.297 2.300 98 HB3 CYS 15 HB1 CYS 15 6.923 -1.460 0.651 99 H CYS 16 H CYS 16 8.405 -3.617 0.588 100 HA CYS 16 HA CYS 16 9.420 -4.963 2.809 101 HB2 CYS 16 HB2 CYS 16 10.840 -3.669 0.496 102 HB3 CYS 16 HB1 CYS 16 11.572 -4.756 1.601 103 H LYS 17 H LYS 17 11.759 -4.011 3.442 104 HA LYS 17 HA LYS 17 11.136 -2.432 5.670 105 HB2 LYS 17 HB2 LYS 17 13.834 -2.894 4.444 106 HB3 LYS 17 HB1 LYS 17 13.526 -2.320 6.074 107 HG2 LYS 17 HG2 LYS 17 12.652 -4.960 4.983 108 HG3 LYS 17 HG1 LYS 17 14.130 -4.675 5.907 109 HD2 LYS 17 HD2 LYS 17 12.743 -3.901 7.804 110 HD3 LYS 17 HD1 LYS 17 11.290 -4.216 6.854 111 HE2 LYS 17 HE2 LYS 17 11.718 -6.047 8.400 112 HE3 LYS 17 HE1 LYS 17 11.886 -6.579 6.725 113 HZ1 LYS 17 HZ1 LYS 17 14.282 -6.448 6.956 114 HZ2 LYS 17 HZ2 LYS 17 13.658 -7.422 8.172 115 HZ3 LYS 17 HZ3 LYS 17 14.130 -5.852 8.518 116 H HIS 18 H HIS 18 13.106 -1.538 2.997 117 HA HIS 18 HA HIS 18 13.357 1.216 3.892 118 HB2 HIS 18 HB2 HIS 18 14.405 -0.047 1.350 119 HB3 HIS 18 HB1 HIS 18 14.889 1.506 2.012 120 HD1 HIS 18 HD1 HIS 18 16.414 -1.506 1.623 121 HD2 HIS 18 HD2 HIS 18 15.598 0.719 5.027 122 HE1 HIS 18 HE1 HIS 18 18.024 -2.303 3.375 123 H LEU 19 H LEU 19 10.722 0.141 2.879 124 HA LEU 19 HA LEU 19 10.244 2.207 0.842 125 HB2 LEU 19 HB2 LEU 19 8.998 -0.544 1.058 126 HB3 LEU 19 HB1 LEU 19 8.573 0.678 -0.120 127 HG LEU 19 HG LEU 19 11.338 -0.538 0.011 128 HD11 LEU 19 HD11 LEU 19 10.691 -1.913 -1.818 129 HD12 LEU 19 HD12 LEU 19 9.033 -1.314 -1.730 130 HD13 LEU 19 HD13 LEU 19 9.694 -2.296 -0.408 131 HD21 LEU 19 HD21 LEU 19 11.431 0.203 -2.296 132 HD22 LEU 19 HD22 LEU 19 11.232 1.539 -1.169 133 HD23 LEU 19 HD23 LEU 19 9.850 0.965 -2.121 134 H GLY 20 H GLY 20 7.945 2.748 0.785 135 HA2 GLY 20 HA2 GLY 20 6.574 2.456 3.343 136 HA3 GLY 20 HA1 GLY 20 6.887 4.079 2.713 137 H CYS 21 H CYS 21 4.349 2.666 3.105 138 HA CYS 21 HA CYS 21 3.525 2.086 0.380 139 HB2 CYS 21 HB2 CYS 21 2.771 0.571 2.125 140 HB3 CYS 21 HB1 CYS 21 2.023 1.904 2.992 141 H LYS 22 H LYS 22 2.561 3.512 -0.868 142 HA LYS 22 HA LYS 22 1.672 5.928 0.400 143 HB2 LYS 22 HB2 LYS 22 2.453 5.281 -2.387 144 HB3 LYS 22 HB1 LYS 22 1.288 6.575 -2.133 145 HG2 LYS 22 HG2 LYS 22 3.978 6.410 -0.824 146 HG3 LYS 22 HG1 LYS 22 3.620 7.386 -2.261 147 HD2 LYS 22 HD2 LYS 22 1.871 8.567 -0.935 148 HD3 LYS 22 HD1 LYS 22 2.358 7.665 0.482 149 HE2 LYS 22 HE2 LYS 22 4.584 8.625 0.357 150 HE3 LYS 22 HE1 LYS 22 4.118 9.516 -1.093 151 HZ1 LYS 22 HZ1 LYS 22 2.478 10.738 0.222 152 HZ2 LYS 22 HZ2 LYS 22 3.997 10.873 0.910 153 HZ3 LYS 22 HZ3 LYS 22 2.881 9.841 1.596 154 H ARG 23 H ARG 23 -0.172 5.999 1.106 155 HA ARG 23 HA ARG 23 -2.263 4.233 0.295 156 HB2 ARG 23 HB2 ARG 23 -2.230 6.569 2.205 157 HB3 ARG 23 HB1 ARG 23 -3.673 5.638 1.873 158 HG2 ARG 23 HG2 ARG 23 -2.790 4.856 3.920 159 HG3 ARG 23 HG1 ARG 23 -2.442 3.625 2.699 160 HD2 ARG 23 HD2 ARG 23 -0.133 4.354 2.602 161 HD3 ARG 23 HD1 ARG 23 -0.488 5.676 3.715 162 HE ARG 23 HE ARG 23 -1.289 3.419 5.016 163 HH11 ARG 23 HH11 ARG 23 1.805 4.462 3.664 164 HH12 ARG 23 HH12 ARG 23 2.747 3.680 4.847 165 HH21 ARG 23 HH21 ARG 23 0.044 2.370 6.693 166 HH22 ARG 23 HH22 ARG 23 1.749 2.575 6.587 167 H LYS 24 H LYS 24 -1.096 6.926 -1.081 168 HA LYS 24 HA LYS 24 -3.600 8.157 -1.854 169 HB2 LYS 24 HB2 LYS 24 -1.604 9.535 -1.402 170 HB3 LYS 24 HB1 LYS 24 -0.727 8.682 -2.657 171 HG2 LYS 24 HG2 LYS 24 -2.350 9.555 -4.319 172 HG3 LYS 24 HG1 LYS 24 -3.098 10.503 -3.035 173 HD2 LYS 24 HD2 LYS 24 -0.209 10.722 -3.909 174 HD3 LYS 24 HD1 LYS 24 -1.496 11.807 -4.412 175 HE2 LYS 24 HE2 LYS 24 -0.577 11.392 -1.557 176 HE3 LYS 24 HE1 LYS 24 -0.116 12.736 -2.593 177 HZ1 LYS 24 HZ1 LYS 24 -2.880 12.119 -1.692 178 HZ2 LYS 24 HZ2 LYS 24 -2.444 13.396 -2.700 179 HZ3 LYS 24 HZ3 LYS 24 -1.898 13.354 -1.118 180 H MET 25 H MET 25 -1.063 6.108 -3.003 181 HA MET 25 HA MET 25 -2.377 5.915 -5.606 182 HB2 MET 25 HB2 MET 25 0.501 5.686 -4.846 183 HB3 MET 25 HB1 MET 25 -0.131 5.196 -6.384 184 HG2 MET 25 HG2 MET 25 -0.283 7.983 -5.245 185 HG3 MET 25 HG1 MET 25 0.832 7.447 -6.502 186 HE1 MET 25 HE1 MET 25 0.050 6.748 -8.962 187 HE2 MET 25 HE2 MET 25 -1.631 6.735 -9.489 188 HE3 MET 25 HE3 MET 25 -1.077 5.563 -8.296 189 H LYS 26 H LYS 26 -1.710 4.208 -2.818 190 HA LYS 26 HA LYS 26 -1.958 2.122 -2.117 191 HB2 LYS 26 HB2 LYS 26 -3.314 1.623 -4.772 192 HB3 LYS 26 HB1 LYS 26 -3.310 0.505 -3.417 193 HG2 LYS 26 HG2 LYS 26 -4.602 3.219 -3.550 194 HG3 LYS 26 HG1 LYS 26 -5.393 1.651 -3.382 195 HD2 LYS 26 HD2 LYS 26 -3.520 2.901 -1.403 196 HD3 LYS 26 HD1 LYS 26 -5.284 2.914 -1.226 197 HE2 LYS 26 HE2 LYS 26 -3.422 0.519 -1.193 198 HE3 LYS 26 HE1 LYS 26 -4.299 1.175 0.176 199 HZ1 LYS 26 HZ1 LYS 26 -6.357 0.457 -0.820 200 HZ2 LYS 26 HZ2 LYS 26 -5.266 -0.848 -0.786 201 HZ3 LYS 26 HZ3 LYS 26 -5.558 -0.040 -2.213 202 H TYR 27 H TYR 27 0.349 2.848 -3.141 203 HA TYR 27 HA TYR 27 1.415 0.215 -3.568 204 HB2 TYR 27 HB2 TYR 27 2.802 0.571 -5.505 205 HB3 TYR 27 HB1 TYR 27 1.124 0.796 -5.913 206 HD1 TYR 27 HD1 TYR 27 4.266 2.689 -5.120 207 HD2 TYR 27 HD2 TYR 27 0.503 2.721 -7.102 208 HE1 TYR 27 HE1 TYR 27 4.905 4.741 -6.267 209 HE2 TYR 27 HE2 TYR 27 1.129 4.788 -8.242 210 HH TYR 27 HH TYR 27 4.337 6.042 -8.195 211 H CYS 28 H CYS 28 3.662 0.010 -3.540 212 HA CYS 28 HA CYS 28 4.678 1.500 -1.321 213 HB2 CYS 28 HB2 CYS 28 6.006 -0.645 -2.961 214 HB3 CYS 28 HB1 CYS 28 6.505 -0.075 -1.372 215 H ALA 29 H ALA 29 6.021 3.096 -1.354 216 HA ALA 29 HA ALA 29 7.609 3.686 -3.748 217 HB1 ALA 29 HB1 ALA 29 5.865 5.379 -3.396 218 HB2 ALA 29 HB2 ALA 29 7.454 6.068 -3.063 219 HB3 ALA 29 HB3 ALA 29 6.395 5.603 -1.727 220 H TRP 30 H TRP 30 9.505 5.377 -2.610 221 HA TRP 30 HA TRP 30 10.862 3.494 -0.914 222 HB2 TRP 30 HB2 TRP 30 11.756 6.146 -2.036 223 HB3 TRP 30 HB1 TRP 30 12.730 5.185 -0.944 224 HD1 TRP 30 HD TRP 30 11.844 5.509 -4.546 225 HE1 TRP 30 HE1 TRP 30 13.025 3.627 -5.876 226 HE3 TRP 30 HE3 TRP 30 13.354 2.787 -0.709 227 HZ2 TRP 30 HZ2 TRP 30 14.465 1.250 -5.291 228 HZ3 TRP 30 HZ3 TRP 30 14.683 0.674 -1.075 229 HH2 TRP 30 HH TRP 30 15.203 -0.049 -3.348 230 H ASP 31 H ASP 31 8.566 5.596 -0.130 231 HA ASP 31 HA ASP 31 9.048 5.650 2.555 232 HB2 ASP 31 HB2 ASP 31 10.738 7.214 2.201 233 HB3 ASP 31 HB1 ASP 31 9.810 8.138 1.022 234 H PHE 32 H PHE 32 7.331 6.589 3.540 235 HA PHE 32 HA PHE 32 4.939 6.767 1.833 236 HB2 PHE 32 HB2 PHE 32 3.668 6.277 3.903 237 HB3 PHE 32 HB1 PHE 32 4.809 5.019 3.460 238 HD1 PHE 32 HD1 PHE 32 4.305 7.902 5.795 239 HD2 PHE 32 HD2 PHE 32 6.449 4.304 4.982 240 HE1 PHE 32 HE1 PHE 32 5.220 7.922 8.066 241 HE2 PHE 32 HE2 PHE 32 7.379 4.351 7.252 242 HZ PHE 32 HZ PHE 32 6.765 6.152 8.796 243 H THR 33 H THR 33 6.995 8.896 3.270 244 HA THR 33 HA THR 33 6.923 11.038 3.850 245 HB THR 33 HB THR 33 3.944 10.873 3.384 246 HG1 THR 33 HG1 THR 33 6.100 11.414 1.760 247 HG21 THR 33 HG21 THR 33 3.938 13.342 3.488 248 HG22 THR 33 HG22 THR 33 5.651 13.289 3.963 249 HG23 THR 33 HG23 THR 33 4.416 12.542 4.991 250 H PHE 34 H PHE 34 7.591 10.828 5.830 251 HA PHE 34 HA PHE 34 5.879 9.849 7.926 252 HB2 PHE 34 HB2 PHE 34 8.297 9.277 7.866 253 HB3 PHE 34 HB1 PHE 34 8.687 10.976 8.085 254 HD1 PHE 34 HD1 PHE 34 8.743 11.929 10.242 255 HD2 PHE 34 HD2 PHE 34 7.117 8.045 9.689 256 HE1 PHE 34 HE1 PHE 34 8.698 11.609 12.681 257 HE2 PHE 34 HE2 PHE 34 7.066 7.711 12.126 258 HZ PHE 34 HZ PHE 34 7.857 9.496 13.627 259 H THR 35 H THR 35 4.294 11.209 8.359 260 HA THR 35 HA THR 35 4.721 14.054 8.565 261 HB THR 35 HB THR 35 2.258 12.390 9.139 262 HG1 THR 35 HG1 THR 35 3.205 13.707 6.809 263 HG21 THR 35 HG21 THR 35 1.053 14.517 8.812 264 HG22 THR 35 HG22 THR 35 2.595 15.351 8.609 265 HG23 THR 35 HG23 THR 35 2.186 14.623 10.160 Start of MODEL 12 1 H1 ASP 1 HT1 ASP 1 5.291 -12.249 0.205 2 H2 ASP 1 HT2 ASP 1 5.578 -12.082 1.850 3 H3 ASP 1 HT3 ASP 1 6.327 -13.347 0.990 4 HA ASP 1 HA ASP 1 7.848 -11.571 1.466 5 HB2 ASP 1 HB2 ASP 1 7.011 -11.815 -1.432 6 HB3 ASP 1 HB1 ASP 1 8.467 -10.972 -0.914 7 H CYS 2 H CYS 2 8.440 -9.291 0.972 8 HA CYS 2 HA CYS 2 6.119 -7.656 1.280 9 HB2 CYS 2 HB2 CYS 2 7.765 -5.851 1.410 10 HB3 CYS 2 HB1 CYS 2 7.964 -7.085 2.635 11 H ARG 3 H ARG 3 5.921 -5.761 0.113 12 HA ARG 3 HA ARG 3 5.978 -6.251 -2.772 13 HB2 ARG 3 HB2 ARG 3 4.946 -3.819 -1.324 14 HB3 ARG 3 HB1 ARG 3 4.569 -4.329 -2.950 15 HG2 ARG 3 HG2 ARG 3 3.697 -5.703 -0.426 16 HG3 ARG 3 HG1 ARG 3 2.716 -4.613 -1.396 17 HD2 ARG 3 HD2 ARG 3 2.997 -6.202 -3.298 18 HD3 ARG 3 HD1 ARG 3 3.781 -7.312 -2.168 19 HE ARG 3 HE ARG 3 1.100 -6.265 -1.678 20 HH11 ARG 3 HH11 ARG 3 3.267 -9.057 -2.066 21 HH12 ARG 3 HH12 ARG 3 2.071 -10.202 -1.694 22 HH21 ARG 3 HH21 ARG 3 -0.534 -7.896 -1.146 23 HH22 ARG 3 HH22 ARG 3 -0.082 -9.553 -1.156 24 H TYR 4 H TYR 4 7.565 -5.265 -4.049 25 HA TYR 4 HA TYR 4 9.223 -3.340 -2.823 26 HB2 TYR 4 HB2 TYR 4 9.143 -4.648 -5.524 27 HB3 TYR 4 HB1 TYR 4 10.256 -3.376 -5.115 28 HD1 TYR 4 HD1 TYR 4 9.989 -6.801 -5.390 29 HD2 TYR 4 HD2 TYR 4 11.539 -3.862 -2.722 30 HE1 TYR 4 HE1 TYR 4 11.568 -8.446 -4.466 31 HE2 TYR 4 HE2 TYR 4 13.103 -5.495 -1.819 32 HH TYR 4 HH TYR 4 13.610 -8.514 -3.338 33 H MET 5 H MET 5 9.621 -1.705 -5.138 34 HA MET 5 HA MET 5 7.525 0.188 -4.598 35 HB2 MET 5 HB2 MET 5 10.031 0.596 -5.385 36 HB3 MET 5 HB1 MET 5 9.311 0.436 -6.980 37 HG2 MET 5 HG2 MET 5 7.682 2.188 -6.366 38 HG3 MET 5 HG1 MET 5 8.562 2.382 -4.851 39 HE1 MET 5 HE1 MET 5 9.260 4.750 -4.955 40 HE2 MET 5 HE2 MET 5 8.055 4.875 -6.249 41 HE3 MET 5 HE3 MET 5 9.652 5.630 -6.430 42 H PHE 6 H PHE 6 5.831 0.723 -5.656 43 HA PHE 6 HA PHE 6 4.126 0.742 -7.081 44 HB2 PHE 6 HB2 PHE 6 5.880 -0.805 -9.016 45 HB3 PHE 6 HB1 PHE 6 4.285 -0.167 -9.401 46 HD1 PHE 6 HD1 PHE 6 7.792 0.604 -8.915 47 HD2 PHE 6 HD2 PHE 6 3.935 2.254 -9.568 48 HE1 PHE 6 HE1 PHE 6 8.829 2.719 -9.525 49 HE2 PHE 6 HE2 PHE 6 4.963 4.403 -10.203 50 HZ PHE 6 HZ PHE 6 7.415 4.644 -10.184 51 H GLY 7 H GLY 7 5.237 -1.815 -5.488 52 HA2 GLY 7 HA2 GLY 7 3.271 -3.714 -6.343 53 HA3 GLY 7 HA1 GLY 7 4.290 -3.832 -4.904 54 H ASP 8 H ASP 8 1.291 -3.990 -5.465 55 HA ASP 8 HA ASP 8 -0.051 -1.791 -4.348 56 HB2 ASP 8 HB2 ASP 8 -1.183 -3.279 -5.628 57 HB3 ASP 8 HB1 ASP 8 -0.824 -4.672 -4.589 58 H CYS 9 H CYS 9 -0.794 -1.305 -2.384 59 HA CYS 9 HA CYS 9 0.061 -3.053 -0.225 60 HB2 CYS 9 HB2 CYS 9 1.324 -1.366 0.883 61 HB3 CYS 9 HB1 CYS 9 1.774 -1.460 -0.835 62 H GLU 10 H GLU 10 -0.962 -2.669 1.740 63 HA GLU 10 HA GLU 10 -3.333 -0.940 1.629 64 HB2 GLU 10 HB2 GLU 10 -2.812 -3.453 3.211 65 HB3 GLU 10 HB1 GLU 10 -4.284 -2.497 3.259 66 HG2 GLU 10 HG2 GLU 10 -4.749 -3.050 0.954 67 HG3 GLU 10 HG1 GLU 10 -3.227 -3.938 0.843 68 H LYS 11 H LYS 11 -0.619 -2.248 3.444 69 HA LYS 11 HA LYS 11 -0.683 -0.002 5.276 70 HB2 LYS 11 HB2 LYS 11 -0.010 -1.674 7.034 71 HB3 LYS 11 HB1 LYS 11 -1.684 -1.784 6.522 72 HG2 LYS 11 HG2 LYS 11 -0.936 -3.632 4.961 73 HG3 LYS 11 HG1 LYS 11 0.621 -3.574 5.777 74 HD2 LYS 11 HD2 LYS 11 -0.484 -4.104 7.894 75 HD3 LYS 11 HD1 LYS 11 -2.041 -4.153 7.063 76 HE2 LYS 11 HE2 LYS 11 0.319 -5.965 6.549 77 HE3 LYS 11 HE1 LYS 11 -1.168 -6.404 7.381 78 HZ1 LYS 11 HZ1 LYS 11 -2.369 -5.937 5.282 79 HZ2 LYS 11 HZ2 LYS 11 -1.263 -7.197 5.172 80 HZ3 LYS 11 HZ3 LYS 11 -0.877 -5.727 4.476 81 H ASP 12 H ASP 12 1.510 -0.153 6.475 82 HA ASP 12 HA ASP 12 3.474 -0.019 4.362 83 HB2 ASP 12 HB2 ASP 12 3.839 0.431 7.326 84 HB3 ASP 12 HB1 ASP 12 5.073 0.724 6.104 85 H GLU 13 H GLU 13 2.436 -2.344 6.445 86 HA GLU 13 HA GLU 13 4.838 -3.829 6.887 87 HB2 GLU 13 HB2 GLU 13 2.024 -4.761 6.791 88 HB3 GLU 13 HB1 GLU 13 3.361 -5.684 7.425 89 HG2 GLU 13 HG2 GLU 13 3.717 -3.820 9.104 90 HG3 GLU 13 HG1 GLU 13 2.156 -3.180 8.580 91 H ASP 14 H ASP 14 2.602 -3.501 4.305 92 HA ASP 14 HA ASP 14 3.126 -6.033 3.120 93 HB2 ASP 14 HB2 ASP 14 2.048 -3.565 1.698 94 HB3 ASP 14 HB1 ASP 14 2.009 -5.254 1.204 95 H CYS 15 H CYS 15 4.543 -2.881 3.067 96 HA CYS 15 HA CYS 15 6.115 -3.425 0.687 97 HB2 CYS 15 HB2 CYS 15 6.320 -1.064 2.508 98 HB3 CYS 15 HB1 CYS 15 6.797 -1.193 0.832 99 H CYS 16 H CYS 16 8.371 -3.394 0.717 100 HA CYS 16 HA CYS 16 9.631 -4.676 2.853 101 HB2 CYS 16 HB2 CYS 16 10.930 -3.167 0.596 102 HB3 CYS 16 HB1 CYS 16 11.617 -4.443 1.535 103 H LYS 17 H LYS 17 11.945 -3.617 3.462 104 HA LYS 17 HA LYS 17 11.283 -1.849 5.575 105 HB2 LYS 17 HB2 LYS 17 13.993 -2.550 4.505 106 HB3 LYS 17 HB1 LYS 17 13.647 -1.833 6.070 107 HG2 LYS 17 HG2 LYS 17 12.806 -4.549 5.128 108 HG3 LYS 17 HG1 LYS 17 14.156 -4.154 6.200 109 HD2 LYS 17 HD2 LYS 17 12.493 -3.174 7.798 110 HD3 LYS 17 HD1 LYS 17 11.206 -3.722 6.727 111 HE2 LYS 17 HE2 LYS 17 11.484 -5.303 8.531 112 HE3 LYS 17 HE1 LYS 17 11.983 -6.035 7.006 113 HZ1 LYS 17 HZ1 LYS 17 13.525 -6.528 8.806 114 HZ2 LYS 17 HZ2 LYS 17 13.832 -4.875 9.018 115 HZ3 LYS 17 HZ3 LYS 17 14.275 -5.641 7.589 116 H HIS 18 H HIS 18 13.335 -1.369 2.854 117 HA HIS 18 HA HIS 18 13.751 1.453 3.326 118 HB2 HIS 18 HB2 HIS 18 14.420 -0.235 0.898 119 HB3 HIS 18 HB1 HIS 18 14.861 1.454 1.060 120 HD1 HIS 18 HD1 HIS 18 17.298 1.641 1.656 121 HD2 HIS 18 HD2 HIS 18 15.514 -1.691 3.386 122 HE1 HIS 18 HE1 HIS 18 19.109 0.469 2.937 123 H LEU 19 H LEU 19 10.978 0.233 2.615 124 HA LEU 19 HA LEU 19 10.152 2.274 0.636 125 HB2 LEU 19 HB2 LEU 19 9.154 -0.572 0.919 126 HB3 LEU 19 HB1 LEU 19 8.586 0.616 -0.226 127 HG LEU 19 HG LEU 19 11.383 -0.538 -0.278 128 HD11 LEU 19 HD11 LEU 19 8.987 -1.251 -1.925 129 HD12 LEU 19 HD12 LEU 19 9.682 -2.260 -0.656 130 HD13 LEU 19 HD13 LEU 19 10.624 -1.871 -2.109 131 HD21 LEU 19 HD21 LEU 19 9.789 1.092 -2.236 132 HD22 LEU 19 HD22 LEU 19 11.292 0.257 -2.602 133 HD23 LEU 19 HD23 LEU 19 11.288 1.548 -1.406 134 H GLY 20 H GLY 20 7.684 2.241 0.754 135 HA2 GLY 20 HA2 GLY 20 6.561 1.674 3.317 136 HA3 GLY 20 HA1 GLY 20 6.785 3.396 2.986 137 H CYS 21 H CYS 21 4.237 2.446 3.288 138 HA CYS 21 HA CYS 21 3.294 1.875 0.607 139 HB2 CYS 21 HB2 CYS 21 2.429 0.460 2.368 140 HB3 CYS 21 HB1 CYS 21 1.919 1.860 3.296 141 H LYS 22 H LYS 22 2.578 3.421 -0.634 142 HA LYS 22 HA LYS 22 1.745 5.887 0.624 143 HB2 LYS 22 HB2 LYS 22 2.632 5.280 -2.165 144 HB3 LYS 22 HB1 LYS 22 1.707 6.733 -1.803 145 HG2 LYS 22 HG2 LYS 22 4.169 5.935 -0.400 146 HG3 LYS 22 HG1 LYS 22 4.210 7.031 -1.800 147 HD2 LYS 22 HD2 LYS 22 2.639 8.517 -0.484 148 HD3 LYS 22 HD1 LYS 22 2.836 7.444 0.881 149 HE2 LYS 22 HE2 LYS 22 4.325 9.381 1.084 150 HE3 LYS 22 HE1 LYS 22 5.245 7.889 0.933 151 HZ1 LYS 22 HZ1 LYS 22 6.190 9.657 -0.408 152 HZ2 LYS 22 HZ2 LYS 22 4.745 9.837 -1.270 153 HZ3 LYS 22 HZ3 LYS 22 5.631 8.435 -1.423 154 H ARG 23 H ARG 23 -0.149 6.141 1.042 155 HA ARG 23 HA ARG 23 -2.218 4.430 0.094 156 HB2 ARG 23 HB2 ARG 23 -2.227 6.830 1.908 157 HB3 ARG 23 HB1 ARG 23 -3.693 5.991 1.455 158 HG2 ARG 23 HG2 ARG 23 -3.021 5.297 3.623 159 HG3 ARG 23 HG1 ARG 23 -2.771 3.948 2.495 160 HD2 ARG 23 HD2 ARG 23 -0.400 4.385 2.519 161 HD3 ARG 23 HD1 ARG 23 -0.646 5.798 3.549 162 HE ARG 23 HE ARG 23 -1.810 3.677 4.862 163 HH11 ARG 23 HH11 ARG 23 1.457 4.406 3.744 164 HH12 ARG 23 HH12 ARG 23 2.217 3.575 5.017 165 HH21 ARG 23 HH21 ARG 23 -0.733 2.572 6.651 166 HH22 ARG 23 HH22 ARG 23 0.991 2.599 6.690 167 H LYS 24 H LYS 24 -0.816 7.125 -1.142 168 HA LYS 24 HA LYS 24 -3.284 8.245 -2.213 169 HB2 LYS 24 HB2 LYS 24 -0.401 9.045 -2.688 170 HB3 LYS 24 HB1 LYS 24 -1.791 9.875 -3.368 171 HG2 LYS 24 HG2 LYS 24 -2.550 10.415 -1.088 172 HG3 LYS 24 HG1 LYS 24 -1.104 9.637 -0.447 173 HD2 LYS 24 HD2 LYS 24 0.300 11.239 -1.645 174 HD3 LYS 24 HD1 LYS 24 -1.139 12.008 -2.317 175 HE2 LYS 24 HE2 LYS 24 -1.882 12.526 -0.017 176 HE3 LYS 24 HE1 LYS 24 -0.381 11.839 0.596 177 HZ1 LYS 24 HZ1 LYS 24 0.829 13.546 -0.694 178 HZ2 LYS 24 HZ2 LYS 24 -0.183 14.193 0.466 179 HZ3 LYS 24 HZ3 LYS 24 -0.649 14.238 -1.143 180 H MET 25 H MET 25 -0.695 6.188 -2.989 181 HA MET 25 HA MET 25 -1.528 6.113 -5.790 182 HB2 MET 25 HB2 MET 25 1.146 5.282 -4.641 183 HB3 MET 25 HB1 MET 25 0.689 5.442 -6.314 184 HG2 MET 25 HG2 MET 25 0.988 7.683 -4.329 185 HG3 MET 25 HG1 MET 25 2.047 7.321 -5.685 186 HE1 MET 25 HE1 MET 25 -0.213 8.282 -8.752 187 HE2 MET 25 HE2 MET 25 -0.004 6.685 -8.031 188 HE3 MET 25 HE3 MET 25 1.386 7.751 -8.232 189 H LYS 26 H LYS 26 -1.532 4.426 -2.889 190 HA LYS 26 HA LYS 26 -2.102 2.420 -2.152 191 HB2 LYS 26 HB2 LYS 26 -3.218 1.917 -4.926 192 HB3 LYS 26 HB1 LYS 26 -3.484 0.898 -3.540 193 HG2 LYS 26 HG2 LYS 26 -5.450 2.228 -3.770 194 HG3 LYS 26 HG1 LYS 26 -4.560 2.836 -2.373 195 HD2 LYS 26 HD2 LYS 26 -3.572 4.545 -3.810 196 HD3 LYS 26 HD1 LYS 26 -4.591 4.014 -5.138 197 HE2 LYS 26 HE2 LYS 26 -6.597 4.465 -3.726 198 HE3 LYS 26 HE1 LYS 26 -5.528 5.140 -2.498 199 HZ1 LYS 26 HZ1 LYS 26 -4.792 6.784 -4.181 200 HZ2 LYS 26 HZ2 LYS 26 -6.428 6.890 -3.827 201 HZ3 LYS 26 HZ3 LYS 26 -5.931 6.148 -5.248 202 H TYR 27 H TYR 27 0.349 2.892 -3.309 203 HA TYR 27 HA TYR 27 1.175 0.131 -3.442 204 HB2 TYR 27 HB2 TYR 27 2.686 0.336 -5.365 205 HB3 TYR 27 HB1 TYR 27 1.022 0.539 -5.833 206 HD1 TYR 27 HD1 TYR 27 3.852 2.766 -4.734 207 HD2 TYR 27 HD2 TYR 27 0.734 2.068 -7.536 208 HE1 TYR 27 HE1 TYR 27 4.554 4.741 -5.978 209 HE2 TYR 27 HE2 TYR 27 1.414 4.063 -8.791 210 HH TYR 27 HH TYR 27 2.649 6.012 -8.607 211 H CYS 28 H CYS 28 3.522 -0.151 -3.411 212 HA CYS 28 HA CYS 28 4.475 1.424 -1.237 213 HB2 CYS 28 HB2 CYS 28 5.752 -0.867 -2.717 214 HB3 CYS 28 HB1 CYS 28 6.298 -0.185 -1.187 215 H ALA 29 H ALA 29 5.875 2.930 -1.309 216 HA ALA 29 HA ALA 29 7.355 3.483 -3.781 217 HB1 ALA 29 HB1 ALA 29 7.272 5.860 -3.073 218 HB2 ALA 29 HB2 ALA 29 6.276 5.399 -1.695 219 HB3 ALA 29 HB3 ALA 29 5.657 5.204 -3.335 220 H TRP 30 H TRP 30 9.322 5.108 -2.776 221 HA TRP 30 HA TRP 30 10.743 3.333 -0.977 222 HB2 TRP 30 HB2 TRP 30 11.559 5.985 -2.203 223 HB3 TRP 30 HB1 TRP 30 12.586 5.005 -1.181 224 HD1 TRP 30 HD TRP 30 11.380 5.335 -4.686 225 HE1 TRP 30 HE1 TRP 30 12.561 3.561 -6.164 226 HE3 TRP 30 HE3 TRP 30 13.422 2.712 -1.070 227 HZ2 TRP 30 HZ2 TRP 30 14.208 1.274 -5.753 228 HZ3 TRP 30 HZ3 TRP 30 14.857 0.686 -1.579 229 HH2 TRP 30 HH TRP 30 15.216 0.009 -3.900 230 H ASP 31 H ASP 31 8.334 4.875 -0.076 231 HA ASP 31 HA ASP 31 9.378 6.076 2.272 232 HB2 ASP 31 HB2 ASP 31 9.772 7.689 0.611 233 HB3 ASP 31 HB1 ASP 31 8.097 7.623 0.080 234 H PHE 32 H PHE 32 7.912 5.899 3.749 235 HA PHE 32 HA PHE 32 5.263 4.831 3.202 236 HB2 PHE 32 HB2 PHE 32 5.003 4.646 5.625 237 HB3 PHE 32 HB1 PHE 32 6.569 4.014 5.163 238 HD1 PHE 32 HD1 PHE 32 8.589 5.048 5.933 239 HD2 PHE 32 HD2 PHE 32 4.812 6.796 6.858 240 HE1 PHE 32 HE1 PHE 32 9.658 6.476 7.633 241 HE2 PHE 32 HE2 PHE 32 5.878 8.208 8.557 242 HZ PHE 32 HZ PHE 32 8.301 8.054 8.945 243 H THR 33 H THR 33 3.602 5.976 5.019 244 HA THR 33 HA THR 33 3.311 8.565 3.759 245 HB THR 33 HB THR 33 1.354 6.866 5.269 246 HG1 THR 33 HG1 THR 33 2.194 6.388 3.007 247 HG21 THR 33 HG21 THR 33 -0.329 8.491 4.509 248 HG22 THR 33 HG22 THR 33 0.970 9.461 3.777 249 HG23 THR 33 HG23 THR 33 0.921 9.222 5.528 250 H PHE 34 H PHE 34 4.278 10.097 4.841 251 HA PHE 34 HA PHE 34 3.799 10.340 7.732 252 HB2 PHE 34 HB2 PHE 34 6.182 10.060 7.188 253 HB3 PHE 34 HB1 PHE 34 6.093 11.395 6.053 254 HD1 PHE 34 HD1 PHE 34 6.393 13.624 6.785 255 HD2 PHE 34 HD2 PHE 34 5.936 10.504 9.640 256 HE1 PHE 34 HE1 PHE 34 7.093 15.161 8.564 257 HE2 PHE 34 HE2 PHE 34 6.632 12.053 11.429 258 HZ PHE 34 HZ PHE 34 7.209 14.374 10.890 259 H THR 35 H THR 35 1.959 11.550 7.724 260 HA THR 35 HA THR 35 2.179 14.290 6.883 261 HB THR 35 HB THR 35 -0.093 12.575 5.803 262 HG1 THR 35 HG1 THR 35 2.370 13.093 4.869 263 HG21 THR 35 HG21 THR 35 -0.730 14.905 6.325 264 HG22 THR 35 HG22 THR 35 -0.733 14.608 4.587 265 HG23 THR 35 HG23 THR 35 0.605 15.485 5.328 Start of MODEL 13 1 H1 ASP 1 HT1 ASP 1 6.532 -13.473 1.469 2 H2 ASP 1 HT2 ASP 1 5.301 -12.411 0.948 3 H3 ASP 1 HT3 ASP 1 6.093 -12.119 2.372 4 HA ASP 1 HA ASP 1 8.135 -11.655 1.277 5 HB2 ASP 1 HB2 ASP 1 6.527 -12.165 -1.245 6 HB3 ASP 1 HB1 ASP 1 8.133 -11.451 -1.210 7 H CYS 2 H CYS 2 8.516 -9.439 0.903 8 HA CYS 2 HA CYS 2 6.146 -7.817 1.152 9 HB2 CYS 2 HB2 CYS 2 7.771 -6.016 1.375 10 HB3 CYS 2 HB1 CYS 2 7.873 -7.232 2.627 11 H ARG 3 H ARG 3 5.866 -6.020 0.006 12 HA ARG 3 HA ARG 3 6.230 -6.413 -2.840 13 HB2 ARG 3 HB2 ARG 3 4.645 -4.422 -1.239 14 HB3 ARG 3 HB1 ARG 3 4.777 -4.354 -2.987 15 HG2 ARG 3 HG2 ARG 3 3.672 -6.686 -1.440 16 HG3 ARG 3 HG1 ARG 3 2.708 -5.410 -2.193 17 HD2 ARG 3 HD2 ARG 3 3.630 -5.996 -4.373 18 HD3 ARG 3 HD1 ARG 3 4.601 -7.264 -3.636 19 HE ARG 3 HE ARG 3 1.907 -7.648 -2.998 20 HH11 ARG 3 HH11 ARG 3 4.134 -7.854 -5.755 21 HH12 ARG 3 HH12 ARG 3 3.265 -9.058 -6.584 22 HH21 ARG 3 HH21 ARG 3 0.693 -9.364 -4.134 23 HH22 ARG 3 HH22 ARG 3 1.272 -9.952 -5.619 24 H TYR 4 H TYR 4 7.634 -5.318 -4.097 25 HA TYR 4 HA TYR 4 9.308 -3.402 -2.892 26 HB2 TYR 4 HB2 TYR 4 9.129 -4.676 -5.605 27 HB3 TYR 4 HB1 TYR 4 10.268 -3.424 -5.227 28 HD1 TYR 4 HD1 TYR 4 11.294 -4.068 -2.585 29 HD2 TYR 4 HD2 TYR 4 10.295 -6.697 -5.798 30 HE1 TYR 4 HE1 TYR 4 12.861 -5.654 -1.753 31 HE2 TYR 4 HE2 TYR 4 11.904 -8.345 -4.920 32 HH TYR 4 HH TYR 4 13.210 -8.066 -1.821 33 H MET 5 H MET 5 9.685 -1.748 -5.116 34 HA MET 5 HA MET 5 7.601 0.121 -4.580 35 HB2 MET 5 HB2 MET 5 10.094 0.572 -5.310 36 HB3 MET 5 HB1 MET 5 9.443 0.383 -6.934 37 HG2 MET 5 HG2 MET 5 7.782 2.128 -6.435 38 HG3 MET 5 HG1 MET 5 8.542 2.317 -4.857 39 HE1 MET 5 HE1 MET 5 8.078 4.833 -6.382 40 HE2 MET 5 HE2 MET 5 9.670 5.608 -6.381 41 HE3 MET 5 HE3 MET 5 9.106 4.769 -4.942 42 H PHE 6 H PHE 6 5.938 0.715 -5.661 43 HA PHE 6 HA PHE 6 4.236 0.787 -7.086 44 HB2 PHE 6 HB2 PHE 6 5.968 -0.773 -9.021 45 HB3 PHE 6 HB1 PHE 6 4.386 -0.110 -9.416 46 HD1 PHE 6 HD1 PHE 6 4.074 2.321 -9.574 47 HD2 PHE 6 HD2 PHE 6 7.896 0.612 -8.875 48 HE1 PHE 6 HE1 PHE 6 5.136 4.455 -10.169 49 HE2 PHE 6 HE2 PHE 6 8.966 2.721 -9.451 50 HZ PHE 6 HZ PHE 6 7.590 4.665 -10.115 51 H GLY 7 H GLY 7 5.220 -1.777 -5.477 52 HA2 GLY 7 HA2 GLY 7 3.246 -3.651 -6.407 53 HA3 GLY 7 HA1 GLY 7 4.257 -3.806 -4.968 54 H ASP 8 H ASP 8 1.367 -4.148 -5.325 55 HA ASP 8 HA ASP 8 -0.077 -1.973 -4.232 56 HB2 ASP 8 HB2 ASP 8 -1.266 -3.507 -5.400 57 HB3 ASP 8 HB1 ASP 8 -0.665 -4.896 -4.476 58 H CYS 9 H CYS 9 -0.841 -1.567 -2.234 59 HA CYS 9 HA CYS 9 0.068 -3.233 -0.056 60 HB2 CYS 9 HB2 CYS 9 1.359 -1.472 0.984 61 HB3 CYS 9 HB1 CYS 9 1.875 -1.820 -0.684 62 H GLU 10 H GLU 10 -1.084 -2.882 1.838 63 HA GLU 10 HA GLU 10 -3.200 -0.858 1.730 64 HB2 GLU 10 HB2 GLU 10 -3.029 -3.430 3.300 65 HB3 GLU 10 HB1 GLU 10 -4.328 -2.258 3.425 66 HG2 GLU 10 HG2 GLU 10 -4.897 -2.677 1.073 67 HG3 GLU 10 HG1 GLU 10 -3.617 -3.890 1.001 68 H LYS 11 H LYS 11 -0.394 -2.115 3.305 69 HA LYS 11 HA LYS 11 -0.361 0.120 5.125 70 HB2 LYS 11 HB2 LYS 11 0.365 -1.455 6.928 71 HB3 LYS 11 HB1 LYS 11 -1.328 -1.586 6.480 72 HG2 LYS 11 HG2 LYS 11 -0.708 -3.523 5.032 73 HG3 LYS 11 HG1 LYS 11 0.916 -3.432 5.703 74 HD2 LYS 11 HD2 LYS 11 0.005 -3.807 7.934 75 HD3 LYS 11 HD1 LYS 11 -1.622 -3.866 7.257 76 HE2 LYS 11 HE2 LYS 11 0.632 -5.791 6.650 77 HE3 LYS 11 HE1 LYS 11 -0.764 -6.101 7.670 78 HZ1 LYS 11 HZ1 LYS 11 -1.136 -7.071 5.599 79 HZ2 LYS 11 HZ2 LYS 11 -0.735 -5.716 4.723 80 HZ3 LYS 11 HZ3 LYS 11 -2.165 -5.747 5.658 81 H ASP 12 H ASP 12 1.847 0.019 6.194 82 HA ASP 12 HA ASP 12 3.805 0.024 4.077 83 HB2 ASP 12 HB2 ASP 12 4.232 0.445 7.046 84 HB3 ASP 12 HB1 ASP 12 5.416 0.757 5.786 85 H GLU 13 H GLU 13 2.688 -2.185 6.264 86 HA GLU 13 HA GLU 13 5.036 -3.754 6.738 87 HB2 GLU 13 HB2 GLU 13 2.173 -4.536 6.835 88 HB3 GLU 13 HB1 GLU 13 3.488 -5.434 7.556 89 HG2 GLU 13 HG2 GLU 13 3.966 -3.440 9.025 90 HG3 GLU 13 HG1 GLU 13 2.495 -2.705 8.395 91 H ASP 14 H ASP 14 2.718 -3.480 4.211 92 HA ASP 14 HA ASP 14 3.154 -6.119 3.165 93 HB2 ASP 14 HB2 ASP 14 1.965 -3.768 1.640 94 HB3 ASP 14 HB1 ASP 14 1.882 -5.499 1.316 95 H CYS 15 H CYS 15 4.573 -3.033 2.983 96 HA CYS 15 HA CYS 15 6.103 -3.613 0.595 97 HB2 CYS 15 HB2 CYS 15 6.344 -1.290 2.490 98 HB3 CYS 15 HB1 CYS 15 6.906 -1.394 0.833 99 H CYS 16 H CYS 16 8.436 -3.551 0.716 100 HA CYS 16 HA CYS 16 9.570 -4.880 2.904 101 HB2 CYS 16 HB2 CYS 16 10.972 -3.358 0.712 102 HB3 CYS 16 HB1 CYS 16 11.639 -4.619 1.680 103 H LYS 17 H LYS 17 11.847 -3.761 3.648 104 HA LYS 17 HA LYS 17 10.992 -2.038 5.723 105 HB2 LYS 17 HB2 LYS 17 13.813 -2.553 4.822 106 HB3 LYS 17 HB1 LYS 17 13.311 -1.891 6.371 107 HG2 LYS 17 HG2 LYS 17 11.988 -3.961 6.641 108 HG3 LYS 17 HG1 LYS 17 12.889 -4.617 5.289 109 HD2 LYS 17 HD2 LYS 17 15.013 -4.207 6.427 110 HD3 LYS 17 HD1 LYS 17 14.142 -3.564 7.820 111 HE2 LYS 17 HE2 LYS 17 13.043 -5.746 8.114 112 HE3 LYS 17 HE1 LYS 17 13.966 -6.377 6.753 113 HZ1 LYS 17 HZ1 LYS 17 15.001 -6.986 8.816 114 HZ2 LYS 17 HZ2 LYS 17 15.068 -5.378 9.312 115 HZ3 LYS 17 HZ3 LYS 17 16.004 -5.890 8.003 116 H HIS 18 H HIS 18 12.999 -1.484 3.042 117 HA HIS 18 HA HIS 18 13.396 1.339 3.551 118 HB2 HIS 18 HB2 HIS 18 14.122 -0.345 1.153 119 HB3 HIS 18 HB1 HIS 18 14.514 1.359 1.288 120 HD1 HIS 18 HD1 HIS 18 16.773 1.824 2.243 121 HD2 HIS 18 HD2 HIS 18 15.359 -1.923 3.335 122 HE1 HIS 18 HE1 HIS 18 18.652 0.704 3.507 123 H LEU 19 H LEU 19 10.616 0.164 2.838 124 HA LEU 19 HA LEU 19 9.955 2.136 0.762 125 HB2 LEU 19 HB2 LEU 19 8.908 -0.681 1.037 126 HB3 LEU 19 HB1 LEU 19 8.346 0.501 -0.125 127 HG LEU 19 HG LEU 19 11.194 -0.510 -0.110 128 HD11 LEU 19 HD11 LEU 19 8.869 -1.493 -1.727 129 HD12 LEU 19 HD12 LEU 19 9.616 -2.370 -0.391 130 HD13 LEU 19 HD13 LEU 19 10.552 -2.009 -1.852 131 HD21 LEU 19 HD21 LEU 19 11.137 0.207 -2.416 132 HD22 LEU 19 HD22 LEU 19 10.818 1.545 -1.315 133 HD23 LEU 19 HD23 LEU 19 9.486 0.796 -2.210 134 H GLY 20 H GLY 20 7.905 2.919 0.876 135 HA2 GLY 20 HA2 GLY 20 6.394 2.395 3.336 136 HA3 GLY 20 HA1 GLY 20 6.724 4.049 2.803 137 H CYS 21 H CYS 21 4.185 2.615 3.063 138 HA CYS 21 HA CYS 21 3.363 2.089 0.331 139 HB2 CYS 21 HB2 CYS 21 2.577 0.591 2.052 140 HB3 CYS 21 HB1 CYS 21 1.935 1.930 2.987 141 H LYS 22 H LYS 22 2.843 3.791 -0.941 142 HA LYS 22 HA LYS 22 1.998 6.313 0.154 143 HB2 LYS 22 HB2 LYS 22 1.959 5.215 -2.611 144 HB3 LYS 22 HB1 LYS 22 1.416 6.841 -2.238 145 HG2 LYS 22 HG2 LYS 22 4.099 5.810 -1.596 146 HG3 LYS 22 HG1 LYS 22 3.777 6.622 -3.142 147 HD2 LYS 22 HD2 LYS 22 2.999 8.607 -1.696 148 HD3 LYS 22 HD1 LYS 22 3.685 7.741 -0.324 149 HE2 LYS 22 HE2 LYS 22 5.878 7.767 -1.325 150 HE3 LYS 22 HE1 LYS 22 5.231 8.471 -2.802 151 HZ1 LYS 22 HZ1 LYS 22 4.686 10.461 -1.570 152 HZ2 LYS 22 HZ2 LYS 22 6.315 10.125 -1.467 153 HZ3 LYS 22 HZ3 LYS 22 5.324 9.822 -0.144 154 H ARG 23 H ARG 23 0.156 6.527 1.001 155 HA ARG 23 HA ARG 23 -2.062 4.793 0.649 156 HB2 ARG 23 HB2 ARG 23 -2.471 7.570 1.674 157 HB3 ARG 23 HB1 ARG 23 -3.199 6.077 2.212 158 HG2 ARG 23 HG2 ARG 23 -0.434 7.094 2.858 159 HG3 ARG 23 HG1 ARG 23 -1.810 6.999 3.943 160 HD2 ARG 23 HD2 ARG 23 -1.722 4.492 3.538 161 HD3 ARG 23 HD1 ARG 23 -0.146 4.804 2.793 162 HE ARG 23 HE ARG 23 -0.673 5.780 5.514 163 HH11 ARG 23 HH11 ARG 23 1.299 3.822 3.422 164 HH12 ARG 23 HH12 ARG 23 2.388 3.331 4.652 165 HH21 ARG 23 HH21 ARG 23 0.837 5.078 7.229 166 HH22 ARG 23 HH22 ARG 23 2.089 3.989 6.774 167 H LYS 24 H LYS 24 -0.878 7.239 -1.214 168 HA LYS 24 HA LYS 24 -3.457 8.292 -2.160 169 HB2 LYS 24 HB2 LYS 24 -1.655 9.912 -1.799 170 HB3 LYS 24 HB1 LYS 24 -0.611 9.010 -2.883 171 HG2 LYS 24 HG2 LYS 24 -2.128 9.532 -4.747 172 HG3 LYS 24 HG1 LYS 24 -3.116 10.497 -3.649 173 HD2 LYS 24 HD2 LYS 24 -1.227 11.993 -3.243 174 HD3 LYS 24 HD1 LYS 24 -0.199 10.988 -4.259 175 HE2 LYS 24 HE2 LYS 24 -1.580 11.468 -6.187 176 HE3 LYS 24 HE1 LYS 24 -2.676 12.421 -5.194 177 HZ1 LYS 24 HZ1 LYS 24 0.190 13.057 -5.630 178 HZ2 LYS 24 HZ2 LYS 24 -0.934 14.023 -4.820 179 HZ3 LYS 24 HZ3 LYS 24 -1.074 13.760 -6.471 180 H MET 25 H MET 25 -0.919 6.178 -2.998 181 HA MET 25 HA MET 25 -1.955 5.937 -5.723 182 HB2 MET 25 HB2 MET 25 0.812 5.457 -4.642 183 HB3 MET 25 HB1 MET 25 0.264 5.029 -6.229 184 HG2 MET 25 HG2 MET 25 0.270 7.815 -5.140 185 HG3 MET 25 HG1 MET 25 1.512 7.125 -6.189 186 HE1 MET 25 HE1 MET 25 1.337 8.881 -7.983 187 HE2 MET 25 HE2 MET 25 0.202 9.787 -6.972 188 HE3 MET 25 HE3 MET 25 -0.160 9.503 -8.684 189 H LYS 26 H LYS 26 -1.524 4.331 -2.764 190 HA LYS 26 HA LYS 26 -1.936 2.289 -1.983 191 HB2 LYS 26 HB2 LYS 26 -3.219 1.713 -4.667 192 HB3 LYS 26 HB1 LYS 26 -3.427 0.773 -3.199 193 HG2 LYS 26 HG2 LYS 26 -4.362 3.593 -3.688 194 HG3 LYS 26 HG1 LYS 26 -5.366 2.158 -3.481 195 HD2 LYS 26 HD2 LYS 26 -3.493 3.273 -1.435 196 HD3 LYS 26 HD1 LYS 26 -5.232 3.613 -1.440 197 HE2 LYS 26 HE2 LYS 26 -3.859 0.939 -1.054 198 HE3 LYS 26 HE1 LYS 26 -4.739 1.848 0.162 199 HZ1 LYS 26 HZ1 LYS 26 -6.786 1.515 -1.189 200 HZ2 LYS 26 HZ2 LYS 26 -6.121 0.099 -0.629 201 HZ3 LYS 26 HZ3 LYS 26 -5.905 0.521 -2.241 202 H TYR 27 H TYR 27 0.400 2.922 -3.049 203 HA TYR 27 HA TYR 27 1.360 0.240 -3.524 204 HB2 TYR 27 HB2 TYR 27 2.702 0.501 -5.462 205 HB3 TYR 27 HB1 TYR 27 1.085 0.988 -5.866 206 HD1 TYR 27 HD1 TYR 27 0.830 3.099 -7.076 207 HD2 TYR 27 HD2 TYR 27 4.445 2.346 -4.947 208 HE1 TYR 27 HE1 TYR 27 1.844 5.063 -8.081 209 HE2 TYR 27 HE2 TYR 27 5.456 4.332 -5.956 210 HH TYR 27 HH TYR 27 3.640 6.627 -7.733 211 H CYS 28 H CYS 28 3.559 -0.088 -3.458 212 HA CYS 28 HA CYS 28 4.640 1.341 -1.219 213 HB2 CYS 28 HB2 CYS 28 5.801 -0.927 -2.840 214 HB3 CYS 28 HB1 CYS 28 6.436 -0.325 -1.312 215 H ALA 29 H ALA 29 5.916 2.973 -1.329 216 HA ALA 29 HA ALA 29 7.504 3.430 -3.741 217 HB1 ALA 29 HB1 ALA 29 7.280 5.803 -3.314 218 HB2 ALA 29 HB2 ALA 29 6.328 5.478 -1.866 219 HB3 ALA 29 HB3 ALA 29 5.680 5.074 -3.459 220 H TRP 30 H TRP 30 9.249 5.360 -2.667 221 HA TRP 30 HA TRP 30 10.724 3.578 -0.990 222 HB2 TRP 30 HB2 TRP 30 11.522 6.238 -2.164 223 HB3 TRP 30 HB1 TRP 30 12.561 5.295 -1.109 224 HD1 TRP 30 HD TRP 30 11.614 5.626 -4.665 225 HE1 TRP 30 HE1 TRP 30 12.659 3.693 -6.041 226 HE3 TRP 30 HE3 TRP 30 13.038 2.792 -0.879 227 HZ2 TRP 30 HZ2 TRP 30 13.951 1.219 -5.497 228 HZ3 TRP 30 HZ3 TRP 30 14.210 0.595 -1.285 229 HH2 TRP 30 HH TRP 30 14.639 -0.152 -3.574 230 H ASP 31 H ASP 31 8.358 5.620 -0.232 231 HA ASP 31 HA ASP 31 8.663 5.458 2.452 232 HB2 ASP 31 HB2 ASP 31 10.397 7.055 2.300 233 HB3 ASP 31 HB1 ASP 31 9.442 8.121 1.268 234 H PHE 32 H PHE 32 6.886 6.282 3.413 235 HA PHE 32 HA PHE 32 4.570 6.302 1.672 236 HB2 PHE 32 HB2 PHE 32 3.270 6.180 3.829 237 HB3 PHE 32 HB1 PHE 32 4.386 4.855 3.542 238 HD1 PHE 32 HD1 PHE 32 3.751 7.872 5.562 239 HD2 PHE 32 HD2 PHE 32 6.276 4.497 4.978 240 HE1 PHE 32 HE1 PHE 32 4.790 8.269 7.751 241 HE2 PHE 32 HE2 PHE 32 7.314 4.889 7.169 242 HZ PHE 32 HZ PHE 32 6.572 6.779 8.558 243 H THR 33 H THR 33 6.294 8.627 3.574 244 HA THR 33 HA THR 33 4.348 10.443 4.275 245 HB THR 33 HB THR 33 7.121 11.239 3.467 246 HG1 THR 33 HG1 THR 33 7.682 9.626 4.622 247 HG21 THR 33 HG21 THR 33 6.928 12.661 5.459 248 HG22 THR 33 HG22 THR 33 5.333 11.990 5.788 249 HG23 THR 33 HG23 THR 33 5.595 12.970 4.345 250 H PHE 34 H PHE 34 3.358 12.087 3.283 251 HA PHE 34 HA PHE 34 3.723 12.409 0.403 252 HB2 PHE 34 HB2 PHE 34 1.525 13.356 2.232 253 HB3 PHE 34 HB1 PHE 34 1.551 13.558 0.486 254 HD1 PHE 34 HD1 PHE 34 0.564 11.498 3.168 255 HD2 PHE 34 HD2 PHE 34 1.739 11.415 -0.907 256 HE1 PHE 34 HE1 PHE 34 -0.475 9.295 2.917 257 HE2 PHE 34 HE2 PHE 34 0.698 9.215 -1.164 258 HZ PHE 34 HZ PHE 34 -0.412 8.158 0.742 259 H THR 35 H THR 35 3.102 14.790 -0.263 260 HA THR 35 HA THR 35 4.255 16.774 1.474 261 HB THR 35 HB THR 35 6.239 15.880 0.309 262 HG1 THR 35 HG1 THR 35 6.990 17.829 0.045 263 HG21 THR 35 HG21 THR 35 4.802 16.662 -2.239 264 HG22 THR 35 HG22 THR 35 5.158 15.016 -1.716 265 HG23 THR 35 HG23 THR 35 6.475 16.111 -2.134 Start of MODEL 14 1 H1 ASP 1 HT1 ASP 1 7.816 -12.630 1.856 2 H2 ASP 1 HT2 ASP 1 8.654 -13.521 0.715 3 H3 ASP 1 HT3 ASP 1 7.114 -12.873 0.340 4 HA ASP 1 HA ASP 1 9.574 -11.351 0.940 5 HB2 ASP 1 HB2 ASP 1 8.030 -11.719 -1.631 6 HB3 ASP 1 HB1 ASP 1 9.252 -10.484 -1.400 7 H CYS 2 H CYS 2 9.314 -9.092 0.622 8 HA CYS 2 HA CYS 2 6.689 -8.093 1.423 9 HB2 CYS 2 HB2 CYS 2 7.989 -6.000 1.568 10 HB3 CYS 2 HB1 CYS 2 8.471 -7.244 2.705 11 H ARG 3 H ARG 3 6.107 -6.088 0.373 12 HA ARG 3 HA ARG 3 6.228 -6.584 -2.479 13 HB2 ARG 3 HB2 ARG 3 4.018 -6.286 -1.346 14 HB3 ARG 3 HB1 ARG 3 4.484 -4.641 -0.944 15 HG2 ARG 3 HG2 ARG 3 2.990 -4.713 -2.852 16 HG3 ARG 3 HG1 ARG 3 4.574 -4.073 -3.287 17 HD2 ARG 3 HD2 ARG 3 3.775 -5.615 -5.014 18 HD3 ARG 3 HD1 ARG 3 5.198 -6.259 -4.209 19 HE ARG 3 HE ARG 3 3.098 -7.371 -2.888 20 HH11 ARG 3 HH11 ARG 3 4.121 -7.243 -6.292 21 HH12 ARG 3 HH12 ARG 3 3.458 -8.744 -6.705 22 HH21 ARG 3 HH21 ARG 3 2.128 -9.445 -3.474 23 HH22 ARG 3 HH22 ARG 3 2.273 -10.016 -5.064 24 H TYR 4 H TYR 4 7.483 -5.390 -3.821 25 HA TYR 4 HA TYR 4 9.054 -3.337 -2.663 26 HB2 TYR 4 HB2 TYR 4 9.087 -4.784 -5.297 27 HB3 TYR 4 HB1 TYR 4 10.248 -3.579 -4.797 28 HD1 TYR 4 HD1 TYR 4 9.326 -7.052 -4.652 29 HD2 TYR 4 HD2 TYR 4 11.722 -4.090 -2.718 30 HE1 TYR 4 HE1 TYR 4 10.676 -8.812 -3.610 31 HE2 TYR 4 HE2 TYR 4 13.060 -5.830 -1.706 32 HH TYR 4 HH TYR 4 12.923 -9.076 -2.698 33 H MET 5 H MET 5 9.579 -1.871 -4.988 34 HA MET 5 HA MET 5 7.546 0.071 -4.705 35 HB2 MET 5 HB2 MET 5 10.057 0.407 -5.325 36 HB3 MET 5 HB1 MET 5 9.506 0.119 -6.967 37 HG2 MET 5 HG2 MET 5 7.952 1.968 -6.788 38 HG3 MET 5 HG1 MET 5 8.466 2.238 -5.125 39 HE1 MET 5 HE1 MET 5 8.412 4.657 -6.907 40 HE2 MET 5 HE2 MET 5 10.033 5.344 -6.714 41 HE3 MET 5 HE3 MET 5 9.195 4.677 -5.318 42 H PHE 6 H PHE 6 5.943 0.704 -5.882 43 HA PHE 6 HA PHE 6 4.315 0.821 -7.395 44 HB2 PHE 6 HB2 PHE 6 6.076 -0.823 -9.235 45 HB3 PHE 6 HB1 PHE 6 4.591 -0.001 -9.711 46 HD1 PHE 6 HD1 PHE 6 4.512 2.541 -9.374 47 HD2 PHE 6 HD2 PHE 6 8.096 0.271 -9.325 48 HE1 PHE 6 HE1 PHE 6 5.812 4.590 -9.801 49 HE2 PHE 6 HE2 PHE 6 9.402 2.281 -9.731 50 HZ PHE 6 HZ PHE 6 8.264 4.468 -9.984 51 H GLY 7 H GLY 7 5.023 -1.648 -5.669 52 HA2 GLY 7 HA2 GLY 7 3.002 -3.446 -6.721 53 HA3 GLY 7 HA1 GLY 7 4.062 -3.713 -5.330 54 H ASP 8 H ASP 8 1.133 -3.861 -5.617 55 HA ASP 8 HA ASP 8 -0.126 -1.644 -4.397 56 HB2 ASP 8 HB2 ASP 8 -1.400 -2.998 -5.665 57 HB3 ASP 8 HB1 ASP 8 -0.970 -4.486 -4.805 58 H CYS 9 H CYS 9 -0.853 -1.273 -2.409 59 HA CYS 9 HA CYS 9 -0.107 -3.093 -0.294 60 HB2 CYS 9 HB2 CYS 9 1.339 -1.537 0.826 61 HB3 CYS 9 HB1 CYS 9 1.811 -1.747 -0.874 62 H GLU 10 H GLU 10 -1.213 -2.707 1.620 63 HA GLU 10 HA GLU 10 -3.283 -0.634 1.489 64 HB2 GLU 10 HB2 GLU 10 -3.202 -3.248 2.987 65 HB3 GLU 10 HB1 GLU 10 -4.469 -2.043 3.154 66 HG2 GLU 10 HG2 GLU 10 -5.121 -2.342 0.862 67 HG3 GLU 10 HG1 GLU 10 -3.771 -3.443 0.586 68 H LYS 11 H LYS 11 -0.736 -2.178 3.346 69 HA LYS 11 HA LYS 11 -0.696 0.103 5.112 70 HB2 LYS 11 HB2 LYS 11 -0.007 -1.606 6.901 71 HB3 LYS 11 HB1 LYS 11 -1.717 -1.441 6.540 72 HG2 LYS 11 HG2 LYS 11 -1.568 -3.465 5.119 73 HG3 LYS 11 HG1 LYS 11 0.137 -3.613 5.538 74 HD2 LYS 11 HD2 LYS 11 -0.390 -4.018 7.833 75 HD3 LYS 11 HD1 LYS 11 -2.081 -3.595 7.576 76 HE2 LYS 11 HE2 LYS 11 -1.802 -6.017 7.744 77 HE3 LYS 11 HE1 LYS 11 -2.362 -5.553 6.144 78 HZ1 LYS 11 HZ1 LYS 11 0.430 -6.292 6.867 79 HZ2 LYS 11 HZ2 LYS 11 -0.094 -5.868 5.299 80 HZ3 LYS 11 HZ3 LYS 11 -0.683 -7.235 6.054 81 H ASP 12 H ASP 12 1.396 0.234 6.183 82 HA ASP 12 HA ASP 12 3.476 0.158 4.268 83 HB2 ASP 12 HB2 ASP 12 3.478 0.723 7.212 84 HB3 ASP 12 HB1 ASP 12 4.970 0.657 6.283 85 H GLU 13 H GLU 13 2.330 -2.152 6.356 86 HA GLU 13 HA GLU 13 4.724 -3.621 6.917 87 HB2 GLU 13 HB2 GLU 13 1.885 -4.491 6.861 88 HB3 GLU 13 HB1 GLU 13 3.208 -5.404 7.557 89 HG2 GLU 13 HG2 GLU 13 3.634 -3.526 9.126 90 HG3 GLU 13 HG1 GLU 13 2.196 -2.739 8.489 91 H ASP 14 H ASP 14 2.579 -3.384 4.292 92 HA ASP 14 HA ASP 14 3.101 -5.976 3.251 93 HB2 ASP 14 HB2 ASP 14 1.925 -3.587 1.782 94 HB3 ASP 14 HB1 ASP 14 1.888 -5.293 1.334 95 H CYS 15 H CYS 15 4.475 -2.825 3.049 96 HA CYS 15 HA CYS 15 6.109 -3.526 0.762 97 HB2 CYS 15 HB2 CYS 15 6.259 -1.004 2.388 98 HB3 CYS 15 HB1 CYS 15 6.811 -1.284 0.759 99 H CYS 16 H CYS 16 8.315 -3.496 0.857 100 HA CYS 16 HA CYS 16 9.670 -4.677 2.953 101 HB2 CYS 16 HB2 CYS 16 10.864 -2.941 0.825 102 HB3 CYS 16 HB1 CYS 16 11.616 -4.277 1.623 103 H LYS 17 H LYS 17 11.836 -3.624 3.686 104 HA LYS 17 HA LYS 17 11.248 -1.748 5.765 105 HB2 LYS 17 HB2 LYS 17 13.963 -2.498 4.692 106 HB3 LYS 17 HB1 LYS 17 13.595 -1.847 6.277 107 HG2 LYS 17 HG2 LYS 17 12.388 -3.825 6.798 108 HG3 LYS 17 HG1 LYS 17 12.758 -4.513 5.226 109 HD2 LYS 17 HD2 LYS 17 15.186 -4.322 5.711 110 HD3 LYS 17 HD1 LYS 17 14.794 -3.746 7.330 111 HE2 LYS 17 HE2 LYS 17 15.381 -6.127 7.316 112 HE3 LYS 17 HE1 LYS 17 13.727 -5.868 7.854 113 HZ1 LYS 17 HZ1 LYS 17 14.532 -6.702 5.112 114 HZ2 LYS 17 HZ2 LYS 17 12.945 -6.535 5.660 115 HZ3 LYS 17 HZ3 LYS 17 13.932 -7.726 6.304 116 H HIS 18 H HIS 18 13.133 -1.677 2.943 117 HA HIS 18 HA HIS 18 14.015 1.041 3.028 118 HB2 HIS 18 HB2 HIS 18 13.949 -0.916 0.723 119 HB3 HIS 18 HB1 HIS 18 14.613 0.698 0.597 120 HD1 HIS 18 HD1 HIS 18 17.022 -0.012 0.194 121 HD2 HIS 18 HD2 HIS 18 15.407 -1.645 3.649 122 HE1 HIS 18 HE1 HIS 18 18.922 -1.109 1.390 123 H LEU 19 H LEU 19 10.924 0.046 2.555 124 HA LEU 19 HA LEU 19 10.332 2.332 0.824 125 HB2 LEU 19 HB2 LEU 19 9.200 -0.451 0.595 126 HB3 LEU 19 HB1 LEU 19 8.509 0.942 -0.194 127 HG LEU 19 HG LEU 19 10.955 1.111 -1.223 128 HD11 LEU 19 HD11 LEU 19 11.939 -1.020 -1.690 129 HD12 LEU 19 HD12 LEU 19 10.667 -1.833 -0.798 130 HD13 LEU 19 HD13 LEU 19 11.824 -0.804 0.065 131 HD21 LEU 19 HD21 LEU 19 8.923 0.934 -2.483 132 HD22 LEU 19 HD22 LEU 19 8.844 -0.799 -2.145 133 HD23 LEU 19 HD23 LEU 19 10.151 -0.151 -3.134 134 H GLY 20 H GLY 20 7.910 2.626 0.788 135 HA2 GLY 20 HA2 GLY 20 6.667 2.090 3.351 136 HA3 GLY 20 HA1 GLY 20 6.871 3.771 2.836 137 H CYS 21 H CYS 21 4.350 2.645 3.187 138 HA CYS 21 HA CYS 21 3.470 1.933 0.492 139 HB2 CYS 21 HB2 CYS 21 2.649 0.505 2.260 140 HB3 CYS 21 HB1 CYS 21 2.024 1.881 3.154 141 H LYS 22 H LYS 22 2.762 3.488 -0.836 142 HA LYS 22 HA LYS 22 1.887 5.993 0.304 143 HB2 LYS 22 HB2 LYS 22 2.079 5.064 -2.556 144 HB3 LYS 22 HB1 LYS 22 1.456 6.635 -2.073 145 HG2 LYS 22 HG2 LYS 22 4.103 5.586 -1.390 146 HG3 LYS 22 HG1 LYS 22 3.803 6.617 -2.822 147 HD2 LYS 22 HD2 LYS 22 3.042 8.395 -1.307 148 HD3 LYS 22 HD1 LYS 22 3.320 7.346 0.082 149 HE2 LYS 22 HE2 LYS 22 5.684 7.264 -0.409 150 HE3 LYS 22 HE1 LYS 22 5.441 8.239 -1.855 151 HZ1 LYS 22 HZ1 LYS 22 4.836 10.090 -0.531 152 HZ2 LYS 22 HZ2 LYS 22 6.261 9.427 0.166 153 HZ3 LYS 22 HZ3 LYS 22 4.752 9.135 0.861 154 H ARG 23 H ARG 23 0.051 6.068 1.042 155 HA ARG 23 HA ARG 23 -1.910 4.088 0.355 156 HB2 ARG 23 HB2 ARG 23 -2.316 6.427 2.233 157 HB3 ARG 23 HB1 ARG 23 -3.259 4.954 2.157 158 HG2 ARG 23 HG2 ARG 23 -1.993 4.551 4.045 159 HG3 ARG 23 HG1 ARG 23 -0.957 3.836 2.806 160 HD2 ARG 23 HD2 ARG 23 0.413 5.833 2.736 161 HD3 ARG 23 HD1 ARG 23 -0.666 6.650 3.865 162 HE ARG 23 HE ARG 23 0.972 4.306 4.491 163 HH11 ARG 23 HH11 ARG 23 -0.441 7.408 5.418 164 HH12 ARG 23 HH12 ARG 23 0.444 7.531 6.873 165 HH21 ARG 23 HH21 ARG 23 2.224 4.519 6.462 166 HH22 ARG 23 HH22 ARG 23 1.954 5.884 7.473 167 H LYS 24 H LYS 24 -0.912 6.930 -0.862 168 HA LYS 24 HA LYS 24 -3.553 7.927 -1.645 169 HB2 LYS 24 HB2 LYS 24 -0.784 8.961 -2.266 170 HB3 LYS 24 HB1 LYS 24 -2.282 9.737 -2.743 171 HG2 LYS 24 HG2 LYS 24 -1.379 9.289 0.093 172 HG3 LYS 24 HG1 LYS 24 -1.236 10.801 -0.805 173 HD2 LYS 24 HD2 LYS 24 -3.689 10.861 -1.017 174 HD3 LYS 24 HD1 LYS 24 -3.793 9.378 -0.065 175 HE2 LYS 24 HE2 LYS 24 -4.200 11.340 1.329 176 HE3 LYS 24 HE1 LYS 24 -2.724 10.507 1.817 177 HZ1 LYS 24 HZ1 LYS 24 -2.871 12.980 0.170 178 HZ2 LYS 24 HZ2 LYS 24 -1.452 12.173 0.550 179 HZ3 LYS 24 HZ3 LYS 24 -2.360 12.880 1.762 180 H MET 25 H MET 25 -0.914 6.097 -2.745 181 HA MET 25 HA MET 25 -1.817 6.296 -5.536 182 HB2 MET 25 HB2 MET 25 0.891 5.432 -4.507 183 HB3 MET 25 HB1 MET 25 0.402 5.656 -6.154 184 HG2 MET 25 HG2 MET 25 0.550 7.854 -4.114 185 HG3 MET 25 HG1 MET 25 1.760 7.516 -5.346 186 HE1 MET 25 HE1 MET 25 -0.128 6.800 -7.894 187 HE2 MET 25 HE2 MET 25 1.335 7.779 -7.928 188 HE3 MET 25 HE3 MET 25 -0.153 8.399 -8.642 189 H LYS 26 H LYS 26 -1.400 4.273 -2.841 190 HA LYS 26 HA LYS 26 -1.974 2.218 -2.307 191 HB2 LYS 26 HB2 LYS 26 -3.090 1.936 -5.100 192 HB3 LYS 26 HB1 LYS 26 -3.343 0.816 -3.777 193 HG2 LYS 26 HG2 LYS 26 -4.332 3.649 -3.955 194 HG3 LYS 26 HG1 LYS 26 -5.297 2.171 -3.904 195 HD2 LYS 26 HD2 LYS 26 -4.324 1.706 -1.658 196 HD3 LYS 26 HD1 LYS 26 -3.537 3.275 -1.751 197 HE2 LYS 26 HE2 LYS 26 -5.729 4.366 -1.943 198 HE3 LYS 26 HE1 LYS 26 -6.516 2.791 -1.813 199 HZ1 LYS 26 HZ1 LYS 26 -6.497 3.902 0.320 200 HZ2 LYS 26 HZ2 LYS 26 -4.842 4.108 0.232 201 HZ3 LYS 26 HZ3 LYS 26 -5.471 2.549 0.395 202 H TYR 27 H TYR 27 0.479 2.881 -3.256 203 HA TYR 27 HA TYR 27 1.407 0.208 -3.678 204 HB2 TYR 27 HB2 TYR 27 2.876 0.566 -5.585 205 HB3 TYR 27 HB1 TYR 27 1.208 0.783 -6.036 206 HD1 TYR 27 HD1 TYR 27 4.380 2.557 -5.287 207 HD2 TYR 27 HD2 TYR 27 0.537 2.828 -7.075 208 HE1 TYR 27 HE1 TYR 27 5.033 4.674 -6.338 209 HE2 TYR 27 HE2 TYR 27 1.177 4.955 -8.117 210 HH TYR 27 HH TYR 27 4.371 6.027 -8.280 211 H CYS 28 H CYS 28 3.594 -0.092 -3.514 212 HA CYS 28 HA CYS 28 4.650 1.448 -1.342 213 HB2 CYS 28 HB2 CYS 28 5.965 -0.804 -2.875 214 HB3 CYS 28 HB1 CYS 28 6.443 -0.178 -1.306 215 H ALA 29 H ALA 29 6.079 2.996 -1.404 216 HA ALA 29 HA ALA 29 7.621 3.518 -3.853 217 HB1 ALA 29 HB1 ALA 29 7.467 5.916 -3.271 218 HB2 ALA 29 HB2 ALA 29 6.418 5.509 -1.916 219 HB3 ALA 29 HB3 ALA 29 5.875 5.222 -3.570 220 H TRP 30 H TRP 30 9.509 5.259 -2.882 221 HA TRP 30 HA TRP 30 10.964 3.474 -1.189 222 HB2 TRP 30 HB2 TRP 30 11.740 6.147 -2.314 223 HB3 TRP 30 HB1 TRP 30 12.791 5.168 -1.317 224 HD1 TRP 30 HD TRP 30 11.877 5.745 -4.745 225 HE1 TRP 30 HE1 TRP 30 12.925 3.909 -6.289 226 HE3 TRP 30 HE3 TRP 30 13.093 2.565 -1.218 227 HZ2 TRP 30 HZ2 TRP 30 14.110 1.332 -5.924 228 HZ3 TRP 30 HZ3 TRP 30 14.196 0.353 -1.766 229 HH2 TRP 30 HH TRP 30 14.679 -0.222 -4.086 230 H ASP 31 H ASP 31 8.613 5.387 -0.265 231 HA ASP 31 HA ASP 31 9.393 5.601 2.379 232 HB2 ASP 31 HB2 ASP 31 9.438 7.976 2.608 233 HB3 ASP 31 HB1 ASP 31 10.556 7.514 1.325 234 H PHE 32 H PHE 32 7.603 6.898 3.345 235 HA PHE 32 HA PHE 32 5.122 6.363 1.889 236 HB2 PHE 32 HB2 PHE 32 3.960 5.817 4.011 237 HB3 PHE 32 HB1 PHE 32 5.244 4.692 3.641 238 HD1 PHE 32 HD1 PHE 32 7.553 5.234 4.859 239 HD2 PHE 32 HD2 PHE 32 3.748 6.635 6.120 240 HE1 PHE 32 HE1 PHE 32 8.423 5.555 7.141 241 HE2 PHE 32 HE2 PHE 32 4.612 6.971 8.386 242 HZ PHE 32 HZ PHE 32 6.954 6.432 8.902 243 H THR 33 H THR 33 6.500 8.454 4.424 244 HA THR 33 HA THR 33 4.439 10.396 3.656 245 HB THR 33 HB THR 33 4.874 11.341 5.999 246 HG1 THR 33 HG1 THR 33 6.776 9.940 6.317 247 HG21 THR 33 HG21 THR 33 3.555 8.636 5.673 248 HG22 THR 33 HG22 THR 33 2.790 10.197 5.388 249 HG23 THR 33 HG23 THR 33 3.286 9.740 7.019 250 H PHE 34 H PHE 34 7.577 9.885 3.072 251 HA PHE 34 HA PHE 34 8.603 12.446 3.885 252 HB2 PHE 34 HB2 PHE 34 10.087 10.455 3.805 253 HB3 PHE 34 HB1 PHE 34 9.853 10.367 2.064 254 HD1 PHE 34 HD1 PHE 34 11.279 11.546 0.631 255 HD2 PHE 34 HD2 PHE 34 11.156 12.555 4.761 256 HE1 PHE 34 HE1 PHE 34 13.201 13.046 0.317 257 HE2 PHE 34 HE2 PHE 34 13.081 14.055 4.456 258 HZ PHE 34 HZ PHE 34 14.105 14.301 2.230 259 H THR 35 H THR 35 7.889 10.910 0.792 260 HA THR 35 HA THR 35 7.990 13.527 -0.498 261 HB THR 35 HB THR 35 7.589 12.194 -2.611 262 HG1 THR 35 HG1 THR 35 8.280 9.876 -1.166 263 HG21 THR 35 HG21 THR 35 9.857 11.253 -2.681 264 HG22 THR 35 HG22 THR 35 9.959 11.386 -0.927 265 HG23 THR 35 HG23 THR 35 9.854 12.845 -1.916 Start of MODEL 15 1 H1 ASP 1 HT1 ASP 1 5.898 -12.391 1.348 2 H2 ASP 1 HT2 ASP 1 6.864 -12.141 2.685 3 H3 ASP 1 HT3 ASP 1 7.234 -13.389 1.601 4 HA ASP 1 HA ASP 1 8.696 -11.474 1.313 5 HB2 ASP 1 HB2 ASP 1 6.697 -11.856 -0.943 6 HB3 ASP 1 HB1 ASP 1 8.273 -11.096 -1.117 7 H CYS 2 H CYS 2 8.587 -9.161 0.089 8 HA CYS 2 HA CYS 2 6.240 -7.768 1.106 9 HB2 CYS 2 HB2 CYS 2 7.760 -5.899 1.322 10 HB3 CYS 2 HB1 CYS 2 7.993 -7.142 2.539 11 H ARG 3 H ARG 3 5.840 -5.871 0.034 12 HA ARG 3 HA ARG 3 6.259 -6.199 -2.816 13 HB2 ARG 3 HB2 ARG 3 4.567 -4.254 -1.282 14 HB3 ARG 3 HB1 ARG 3 4.848 -4.062 -2.992 15 HG2 ARG 3 HG2 ARG 3 2.785 -5.120 -2.882 16 HG3 ARG 3 HG1 ARG 3 3.892 -6.458 -3.176 17 HD2 ARG 3 HD2 ARG 3 3.908 -6.932 -0.766 18 HD3 ARG 3 HD1 ARG 3 2.783 -5.573 -0.562 19 HE ARG 3 HE ARG 3 1.705 -7.277 -2.431 20 HH11 ARG 3 HH11 ARG 3 2.424 -7.397 1.050 21 HH12 ARG 3 HH12 ARG 3 1.119 -8.403 1.434 22 HH21 ARG 3 HH21 ARG 3 -0.040 -8.680 -1.941 23 HH22 ARG 3 HH22 ARG 3 -0.324 -9.207 -0.349 24 H TYR 4 H TYR 4 7.633 -5.109 -4.037 25 HA TYR 4 HA TYR 4 9.270 -3.176 -2.767 26 HB2 TYR 4 HB2 TYR 4 9.330 -4.627 -5.411 27 HB3 TYR 4 HB1 TYR 4 10.480 -3.392 -4.930 28 HD1 TYR 4 HD1 TYR 4 11.812 -3.800 -2.717 29 HD2 TYR 4 HD2 TYR 4 9.701 -6.871 -4.811 30 HE1 TYR 4 HE1 TYR 4 13.133 -5.476 -1.586 31 HE2 TYR 4 HE2 TYR 4 11.044 -8.564 -3.633 32 HH TYR 4 HH TYR 4 13.010 -7.705 -0.951 33 H MET 5 H MET 5 9.759 -1.724 -5.221 34 HA MET 5 HA MET 5 7.704 0.179 -4.761 35 HB2 MET 5 HB2 MET 5 10.190 0.557 -5.502 36 HB3 MET 5 HB1 MET 5 9.551 0.293 -7.109 37 HG2 MET 5 HG2 MET 5 7.965 2.130 -6.760 38 HG3 MET 5 HG1 MET 5 8.666 2.380 -5.161 39 HE1 MET 5 HE1 MET 5 9.509 4.747 -5.288 40 HE2 MET 5 HE2 MET 5 8.463 4.850 -6.713 41 HE3 MET 5 HE3 MET 5 10.111 5.507 -6.759 42 H PHE 6 H PHE 6 5.982 0.652 -5.797 43 HA PHE 6 HA PHE 6 4.236 0.614 -7.163 44 HB2 PHE 6 HB2 PHE 6 5.990 -0.858 -9.153 45 HB3 PHE 6 HB1 PHE 6 4.378 -0.242 -9.504 46 HD1 PHE 6 HD1 PHE 6 3.978 2.191 -9.593 47 HD2 PHE 6 HD2 PHE 6 7.871 0.582 -9.043 48 HE1 PHE 6 HE1 PHE 6 4.959 4.369 -10.175 49 HE2 PHE 6 HE2 PHE 6 8.862 2.728 -9.603 50 HZ PHE 6 HZ PHE 6 7.406 4.649 -10.187 51 H GLY 7 H GLY 7 5.347 -1.864 -5.522 52 HA2 GLY 7 HA2 GLY 7 3.451 -3.879 -6.307 53 HA3 GLY 7 HA1 GLY 7 4.390 -3.855 -4.820 54 H ASP 8 H ASP 8 1.606 -4.457 -4.798 55 HA ASP 8 HA ASP 8 0.258 -1.925 -4.247 56 HB2 ASP 8 HB2 ASP 8 -0.780 -3.466 -5.619 57 HB3 ASP 8 HB1 ASP 8 -0.854 -4.737 -4.390 58 H CYS 9 H CYS 9 -0.570 -1.377 -2.355 59 HA CYS 9 HA CYS 9 -0.001 -3.146 -0.146 60 HB2 CYS 9 HB2 CYS 9 1.307 -1.466 1.002 61 HB3 CYS 9 HB1 CYS 9 1.919 -1.854 -0.625 62 H GLU 10 H GLU 10 -1.247 -2.747 1.638 63 HA GLU 10 HA GLU 10 -3.353 -0.734 1.323 64 HB2 GLU 10 HB2 GLU 10 -3.285 -3.213 3.040 65 HB3 GLU 10 HB1 GLU 10 -4.669 -2.164 2.768 66 HG2 GLU 10 HG2 GLU 10 -4.799 -2.818 0.460 67 HG3 GLU 10 HG1 GLU 10 -3.304 -3.739 0.598 68 H LYS 11 H LYS 11 -0.780 -2.068 3.270 69 HA LYS 11 HA LYS 11 -0.763 0.297 4.908 70 HB2 LYS 11 HB2 LYS 11 -0.122 -1.304 6.834 71 HB3 LYS 11 HB1 LYS 11 -1.825 -1.148 6.436 72 HG2 LYS 11 HG2 LYS 11 -1.680 -3.231 5.127 73 HG3 LYS 11 HG1 LYS 11 0.012 -3.387 5.590 74 HD2 LYS 11 HD2 LYS 11 -0.576 -3.642 7.892 75 HD3 LYS 11 HD1 LYS 11 -2.259 -3.236 7.556 76 HE2 LYS 11 HE2 LYS 11 -1.920 -5.654 7.887 77 HE3 LYS 11 HE1 LYS 11 -2.540 -5.285 6.289 78 HZ1 LYS 11 HZ1 LYS 11 -0.841 -6.935 6.195 79 HZ2 LYS 11 HZ2 LYS 11 0.274 -5.963 6.977 80 HZ3 LYS 11 HZ3 LYS 11 -0.267 -5.566 5.412 81 H ASP 12 H ASP 12 1.383 0.302 6.092 82 HA ASP 12 HA ASP 12 3.352 0.242 4.007 83 HB2 ASP 12 HB2 ASP 12 3.859 0.723 6.944 84 HB3 ASP 12 HB1 ASP 12 4.902 1.174 5.603 85 H GLU 13 H GLU 13 2.318 -1.949 6.248 86 HA GLU 13 HA GLU 13 4.743 -3.354 6.843 87 HB2 GLU 13 HB2 GLU 13 1.940 -4.364 6.866 88 HB3 GLU 13 HB1 GLU 13 3.300 -5.062 7.725 89 HG2 GLU 13 HG2 GLU 13 3.484 -2.921 9.021 90 HG3 GLU 13 HG1 GLU 13 1.969 -2.415 8.276 91 H ASP 14 H ASP 14 2.605 -3.213 4.227 92 HA ASP 14 HA ASP 14 3.035 -5.881 3.273 93 HB2 ASP 14 HB2 ASP 14 1.840 -3.566 1.713 94 HB3 ASP 14 HB1 ASP 14 1.696 -5.302 1.437 95 H CYS 15 H CYS 15 4.485 -2.808 2.994 96 HA CYS 15 HA CYS 15 5.989 -3.522 0.608 97 HB2 CYS 15 HB2 CYS 15 6.204 -1.002 2.258 98 HB3 CYS 15 HB1 CYS 15 6.777 -1.287 0.633 99 H CYS 16 H CYS 16 8.291 -3.399 0.685 100 HA CYS 16 HA CYS 16 9.476 -4.695 2.825 101 HB2 CYS 16 HB2 CYS 16 10.824 -3.040 0.727 102 HB3 CYS 16 HB1 CYS 16 11.528 -4.351 1.592 103 H LYS 17 H LYS 17 11.646 -3.672 3.666 104 HA LYS 17 HA LYS 17 10.700 -1.798 5.627 105 HB2 LYS 17 HB2 LYS 17 13.504 -2.815 5.355 106 HB3 LYS 17 HB1 LYS 17 12.680 -2.235 6.798 107 HG2 LYS 17 HG2 LYS 17 11.047 -4.103 6.396 108 HG3 LYS 17 HG1 LYS 17 12.224 -4.760 5.288 109 HD2 LYS 17 HD2 LYS 17 12.663 -5.842 7.339 110 HD3 LYS 17 HD1 LYS 17 13.923 -4.615 7.104 111 HE2 LYS 17 HE2 LYS 17 12.743 -3.106 8.635 112 HE3 LYS 17 HE1 LYS 17 11.475 -4.308 8.846 113 HZ1 LYS 17 HZ1 LYS 17 12.986 -4.394 10.677 114 HZ2 LYS 17 HZ2 LYS 17 14.313 -4.595 9.640 115 HZ3 LYS 17 HZ3 LYS 17 13.147 -5.807 9.765 116 H HIS 18 H HIS 18 12.865 -1.838 3.022 117 HA HIS 18 HA HIS 18 13.854 0.861 3.439 118 HB2 HIS 18 HB2 HIS 18 14.229 -0.938 1.016 119 HB3 HIS 18 HB1 HIS 18 15.004 0.616 1.250 120 HD1 HIS 18 HD1 HIS 18 15.978 -2.701 1.375 121 HD2 HIS 18 HD2 HIS 18 16.310 0.422 4.095 122 HE1 HIS 18 HE1 HIS 18 17.904 -3.290 2.897 123 H LEU 19 H LEU 19 10.920 -0.026 2.636 124 HA LEU 19 HA LEU 19 10.509 2.232 0.832 125 HB2 LEU 19 HB2 LEU 19 9.368 -0.539 0.545 126 HB3 LEU 19 HB1 LEU 19 8.648 0.847 -0.231 127 HG LEU 19 HG LEU 19 11.174 1.046 -1.165 128 HD11 LEU 19 HD11 LEU 19 11.949 -0.978 -0.040 129 HD12 LEU 19 HD12 LEU 19 12.005 -1.097 -1.806 130 HD13 LEU 19 HD13 LEU 19 10.715 -1.900 -0.922 131 HD21 LEU 19 HD21 LEU 19 10.364 -0.015 -3.196 132 HD22 LEU 19 HD22 LEU 19 9.176 1.084 -2.494 133 HD23 LEU 19 HD23 LEU 19 8.988 -0.660 -2.302 134 H GLY 20 H GLY 20 8.009 2.491 0.645 135 HA2 GLY 20 HA2 GLY 20 6.688 2.033 3.193 136 HA3 GLY 20 HA1 GLY 20 6.937 3.703 2.657 137 H CYS 21 H CYS 21 4.348 2.690 2.991 138 HA CYS 21 HA CYS 21 3.503 1.993 0.307 139 HB2 CYS 21 HB2 CYS 21 2.662 0.597 2.097 140 HB3 CYS 21 HB1 CYS 21 2.049 1.992 2.976 141 H LYS 22 H LYS 22 2.872 3.638 -0.996 142 HA LYS 22 HA LYS 22 2.092 6.124 0.238 143 HB2 LYS 22 HB2 LYS 22 2.171 5.269 -2.655 144 HB3 LYS 22 HB1 LYS 22 1.562 6.830 -2.134 145 HG2 LYS 22 HG2 LYS 22 4.211 5.735 -1.584 146 HG3 LYS 22 HG1 LYS 22 3.879 6.869 -2.933 147 HD2 LYS 22 HD2 LYS 22 3.213 8.560 -1.240 148 HD3 LYS 22 HD1 LYS 22 3.559 7.412 0.051 149 HE2 LYS 22 HE2 LYS 22 5.911 7.358 -0.649 150 HE3 LYS 22 HE1 LYS 22 5.552 8.540 -1.905 151 HZ1 LYS 22 HZ1 LYS 22 5.107 9.040 0.986 152 HZ2 LYS 22 HZ2 LYS 22 5.079 10.181 -0.252 153 HZ3 LYS 22 HZ3 LYS 22 6.528 9.430 0.194 154 H ARG 23 H ARG 23 0.325 6.213 1.096 155 HA ARG 23 HA ARG 23 -1.679 4.260 0.562 156 HB2 ARG 23 HB2 ARG 23 -1.921 6.644 2.410 157 HB3 ARG 23 HB1 ARG 23 -2.938 5.221 2.402 158 HG2 ARG 23 HG2 ARG 23 -1.587 4.777 4.227 159 HG3 ARG 23 HG1 ARG 23 -0.671 3.983 2.950 160 HD2 ARG 23 HD2 ARG 23 0.825 5.864 2.774 161 HD3 ARG 23 HD1 ARG 23 -0.156 6.797 3.905 162 HE ARG 23 HE ARG 23 1.356 4.368 4.618 163 HH11 ARG 23 HH11 ARG 23 0.373 7.694 5.325 164 HH12 ARG 23 HH12 ARG 23 1.175 7.778 6.821 165 HH21 ARG 23 HH21 ARG 23 2.403 4.449 6.702 166 HH22 ARG 23 HH22 ARG 23 2.361 5.882 7.637 167 H LYS 24 H LYS 24 -0.867 6.984 -1.001 168 HA LYS 24 HA LYS 24 -3.623 7.848 -1.482 169 HB2 LYS 24 HB2 LYS 24 -1.900 9.577 -1.191 170 HB3 LYS 24 HB1 LYS 24 -1.003 8.892 -2.536 171 HG2 LYS 24 HG2 LYS 24 -2.696 9.558 -4.089 172 HG3 LYS 24 HG1 LYS 24 -3.756 10.084 -2.781 173 HD2 LYS 24 HD2 LYS 24 -2.636 11.995 -3.829 174 HD3 LYS 24 HD1 LYS 24 -2.136 11.795 -2.150 175 HE2 LYS 24 HE2 LYS 24 -0.087 10.659 -2.916 176 HE3 LYS 24 HE1 LYS 24 -0.596 10.906 -4.585 177 HZ1 LYS 24 HZ1 LYS 24 -0.477 13.295 -4.208 178 HZ2 LYS 24 HZ2 LYS 24 0.995 12.561 -3.870 179 HZ3 LYS 24 HZ3 LYS 24 -0.014 13.033 -2.611 180 H MET 25 H MET 25 -1.049 6.090 -2.841 181 HA MET 25 HA MET 25 -2.521 5.790 -5.354 182 HB2 MET 25 HB2 MET 25 0.412 5.691 -4.771 183 HB3 MET 25 HB1 MET 25 -0.274 5.117 -6.266 184 HG2 MET 25 HG2 MET 25 -0.376 7.929 -5.185 185 HG3 MET 25 HG1 MET 25 0.572 7.360 -6.557 186 HE1 MET 25 HE1 MET 25 -2.324 6.458 -9.124 187 HE2 MET 25 HE2 MET 25 -1.639 5.366 -7.924 188 HE3 MET 25 HE3 MET 25 -0.582 6.432 -8.850 189 H LYS 26 H LYS 26 -1.588 4.227 -2.576 190 HA LYS 26 HA LYS 26 -1.704 2.164 -1.789 191 HB2 LYS 26 HB2 LYS 26 -3.373 1.639 -4.253 192 HB3 LYS 26 HB1 LYS 26 -3.226 0.541 -2.886 193 HG2 LYS 26 HG2 LYS 26 -4.403 3.311 -2.860 194 HG3 LYS 26 HG1 LYS 26 -5.271 1.782 -2.670 195 HD2 LYS 26 HD2 LYS 26 -4.014 1.348 -0.599 196 HD3 LYS 26 HD1 LYS 26 -3.152 2.863 -0.845 197 HE2 LYS 26 HE2 LYS 26 -4.962 3.093 0.815 198 HE3 LYS 26 HE1 LYS 26 -5.176 4.139 -0.582 199 HZ1 LYS 26 HZ1 LYS 26 -7.230 3.094 0.081 200 HZ2 LYS 26 HZ2 LYS 26 -6.570 1.556 -0.129 201 HZ3 LYS 26 HZ3 LYS 26 -6.793 2.571 -1.457 202 H TYR 27 H TYR 27 0.489 2.861 -3.075 203 HA TYR 27 HA TYR 27 1.439 0.202 -3.571 204 HB2 TYR 27 HB2 TYR 27 2.710 0.528 -5.585 205 HB3 TYR 27 HB1 TYR 27 1.030 0.849 -5.905 206 HD1 TYR 27 HD1 TYR 27 0.481 2.838 -7.042 207 HD2 TYR 27 HD2 TYR 27 4.295 2.530 -5.217 208 HE1 TYR 27 HE1 TYR 27 1.182 4.918 -8.153 209 HE2 TYR 27 HE2 TYR 27 5.005 4.601 -6.303 210 HH TYR 27 HH TYR 27 4.447 5.918 -8.223 211 H CYS 28 H CYS 28 3.685 -0.029 -3.654 212 HA CYS 28 HA CYS 28 4.727 1.475 -1.442 213 HB2 CYS 28 HB2 CYS 28 6.033 -0.770 -2.972 214 HB3 CYS 28 HB1 CYS 28 6.475 -0.160 -1.384 215 H ALA 29 H ALA 29 6.123 2.999 -1.507 216 HA ALA 29 HA ALA 29 7.679 3.520 -3.939 217 HB1 ALA 29 HB1 ALA 29 5.941 5.241 -3.615 218 HB2 ALA 29 HB2 ALA 29 7.549 5.910 -3.376 219 HB3 ALA 29 HB3 ALA 29 6.537 5.534 -1.978 220 H TRP 30 H TRP 30 9.556 5.275 -2.839 221 HA TRP 30 HA TRP 30 10.934 3.360 -1.186 222 HB2 TRP 30 HB2 TRP 30 11.859 5.978 -2.346 223 HB3 TRP 30 HB1 TRP 30 12.848 4.963 -1.313 224 HD1 TRP 30 HD TRP 30 11.850 5.406 -4.811 225 HE1 TRP 30 HE1 TRP 30 12.852 3.482 -6.255 226 HE3 TRP 30 HE3 TRP 30 13.217 2.470 -1.129 227 HZ2 TRP 30 HZ2 TRP 30 14.088 0.954 -5.777 228 HZ3 TRP 30 HZ3 TRP 30 14.330 0.238 -1.572 229 HH2 TRP 30 HH TRP 30 14.739 -0.479 -3.860 230 H ASP 31 H ASP 31 8.662 5.286 -0.260 231 HA ASP 31 HA ASP 31 9.385 5.363 2.405 232 HB2 ASP 31 HB2 ASP 31 9.437 7.753 2.753 233 HB3 ASP 31 HB1 ASP 31 10.650 7.338 1.540 234 H PHE 32 H PHE 32 7.607 6.335 3.473 235 HA PHE 32 HA PHE 32 5.136 6.272 1.904 236 HB2 PHE 32 HB2 PHE 32 3.918 5.707 4.066 237 HB3 PHE 32 HB1 PHE 32 4.948 4.449 3.422 238 HD1 PHE 32 HD1 PHE 32 4.434 6.824 6.161 239 HD2 PHE 32 HD2 PHE 32 6.936 3.743 4.640 240 HE1 PHE 32 HE1 PHE 32 5.496 6.586 8.368 241 HE2 PHE 32 HE2 PHE 32 7.997 3.515 6.830 242 HZ PHE 32 HZ PHE 32 7.279 4.937 8.703 243 H THR 33 H THR 33 6.554 7.778 4.754 244 HA THR 33 HA THR 33 5.499 10.335 3.973 245 HB THR 33 HB THR 33 4.958 9.087 6.700 246 HG1 THR 33 HG1 THR 33 2.775 9.259 6.117 247 HG21 THR 33 HG21 THR 33 4.231 11.815 5.622 248 HG22 THR 33 HG22 THR 33 5.450 11.477 6.851 249 HG23 THR 33 HG23 THR 33 3.746 11.167 7.189 250 H PHE 34 H PHE 34 7.434 11.295 3.875 251 HA PHE 34 HA PHE 34 9.612 10.447 5.502 252 HB2 PHE 34 HB2 PHE 34 9.971 11.242 3.193 253 HB3 PHE 34 HB1 PHE 34 9.399 12.837 3.663 254 HD1 PHE 34 HD1 PHE 34 10.864 14.412 4.615 255 HD2 PHE 34 HD2 PHE 34 12.094 10.366 4.208 256 HE1 PHE 34 HE1 PHE 34 13.161 15.058 5.211 257 HE2 PHE 34 HE2 PHE 34 14.395 10.998 4.805 258 HZ PHE 34 HZ PHE 34 14.930 13.349 5.308 259 H THR 35 H THR 35 9.367 10.812 7.580 260 HA THR 35 HA THR 35 8.785 13.534 8.484 261 HB THR 35 HB THR 35 8.983 10.969 10.095 262 HG1 THR 35 HG1 THR 35 6.860 12.277 8.773 263 HG21 THR 35 HG21 THR 35 7.846 12.266 11.844 264 HG22 THR 35 HG22 THR 35 7.838 13.682 10.795 265 HG23 THR 35 HG23 THR 35 9.367 13.041 11.394 Start of MODEL 16 1 H1 ASP 1 HT1 ASP 1 6.022 -11.753 3.199 2 H2 ASP 1 HT2 ASP 1 7.478 -11.012 3.450 3 H3 ASP 1 HT3 ASP 1 7.447 -12.671 3.129 4 HA ASP 1 HA ASP 1 8.155 -11.411 1.197 5 HB2 ASP 1 HB2 ASP 1 5.346 -12.509 0.939 6 HB3 ASP 1 HB1 ASP 1 6.375 -12.090 -0.425 7 H CYS 2 H CYS 2 8.371 -9.303 1.046 8 HA CYS 2 HA CYS 2 6.031 -7.629 1.350 9 HB2 CYS 2 HB2 CYS 2 7.699 -5.865 1.372 10 HB3 CYS 2 HB1 CYS 2 7.811 -7.000 2.703 11 H ARG 3 H ARG 3 5.775 -5.925 0.040 12 HA ARG 3 HA ARG 3 6.171 -6.522 -2.780 13 HB2 ARG 3 HB2 ARG 3 4.545 -4.388 -1.391 14 HB3 ARG 3 HB1 ARG 3 4.585 -4.640 -3.132 15 HG2 ARG 3 HG2 ARG 3 3.556 -6.578 -1.063 16 HG3 ARG 3 HG1 ARG 3 2.581 -5.592 -2.155 17 HD2 ARG 3 HD2 ARG 3 3.532 -6.762 -4.077 18 HD3 ARG 3 HD1 ARG 3 4.556 -7.708 -3.000 19 HE ARG 3 HE ARG 3 1.805 -7.946 -2.358 20 HH11 ARG 3 HH11 ARG 3 4.271 -9.152 -4.640 21 HH12 ARG 3 HH12 ARG 3 3.532 -10.657 -4.853 22 HH21 ARG 3 HH21 ARG 3 0.824 -10.056 -2.656 23 HH22 ARG 3 HH22 ARG 3 1.528 -11.185 -3.721 24 H TYR 4 H TYR 4 7.472 -5.355 -4.096 25 HA TYR 4 HA TYR 4 9.238 -3.546 -2.854 26 HB2 TYR 4 HB2 TYR 4 9.022 -4.728 -5.599 27 HB3 TYR 4 HB1 TYR 4 10.249 -3.591 -5.113 28 HD1 TYR 4 HD1 TYR 4 11.407 -4.310 -2.707 29 HD2 TYR 4 HD2 TYR 4 9.718 -6.951 -5.607 30 HE1 TYR 4 HE1 TYR 4 12.808 -6.078 -1.884 31 HE2 TYR 4 HE2 TYR 4 11.132 -8.767 -4.757 32 HH TYR 4 HH TYR 4 12.821 -8.491 -1.819 33 H MET 5 H MET 5 9.744 -1.871 -5.037 34 HA MET 5 HA MET 5 7.767 0.093 -4.476 35 HB2 MET 5 HB2 MET 5 10.292 0.435 -5.165 36 HB3 MET 5 HB1 MET 5 9.649 0.308 -6.793 37 HG2 MET 5 HG2 MET 5 8.102 2.126 -6.319 38 HG3 MET 5 HG1 MET 5 8.796 2.257 -4.704 39 HE1 MET 5 HE1 MET 5 8.536 4.770 -6.239 40 HE2 MET 5 HE2 MET 5 10.160 5.470 -6.198 41 HE3 MET 5 HE3 MET 5 9.516 4.679 -4.765 42 H PHE 6 H PHE 6 6.116 0.755 -5.572 43 HA PHE 6 HA PHE 6 4.454 0.904 -7.013 44 HB2 PHE 6 HB2 PHE 6 6.215 -0.575 -8.984 45 HB3 PHE 6 HB1 PHE 6 4.657 0.144 -9.386 46 HD1 PHE 6 HD1 PHE 6 4.387 2.621 -9.210 47 HD2 PHE 6 HD2 PHE 6 8.160 0.709 -8.865 48 HE1 PHE 6 HE1 PHE 6 5.510 4.767 -9.616 49 HE2 PHE 6 HE2 PHE 6 9.293 2.819 -9.253 50 HZ PHE 6 HZ PHE 6 7.967 4.883 -9.646 51 H GLY 7 H GLY 7 5.258 -1.642 -5.390 52 HA2 GLY 7 HA2 GLY 7 3.275 -3.477 -6.434 53 HA3 GLY 7 HA1 GLY 7 4.261 -3.690 -4.985 54 H ASP 8 H ASP 8 1.343 -3.919 -5.436 55 HA ASP 8 HA ASP 8 -0.114 -1.761 -4.381 56 HB2 ASP 8 HB2 ASP 8 -1.078 -3.455 -5.579 57 HB3 ASP 8 HB1 ASP 8 -0.699 -4.711 -4.391 58 H CYS 9 H CYS 9 -0.845 -1.256 -2.390 59 HA CYS 9 HA CYS 9 -0.034 -2.939 -0.151 60 HB2 CYS 9 HB2 CYS 9 1.426 -1.346 0.879 61 HB3 CYS 9 HB1 CYS 9 1.862 -1.612 -0.824 62 H GLU 10 H GLU 10 -1.088 -2.548 1.794 63 HA GLU 10 HA GLU 10 -3.193 -0.485 1.823 64 HB2 GLU 10 HB2 GLU 10 -2.863 -3.093 3.291 65 HB3 GLU 10 HB1 GLU 10 -3.857 -1.826 3.969 66 HG2 GLU 10 HG2 GLU 10 -5.193 -3.478 2.820 67 HG3 GLU 10 HG1 GLU 10 -5.305 -1.916 2.024 68 H LYS 11 H LYS 11 -0.422 -1.846 3.493 69 HA LYS 11 HA LYS 11 -0.291 0.502 5.191 70 HB2 LYS 11 HB2 LYS 11 0.117 -0.872 7.105 71 HB3 LYS 11 HB1 LYS 11 -1.408 -1.322 6.407 72 HG2 LYS 11 HG2 LYS 11 0.075 -3.138 5.177 73 HG3 LYS 11 HG1 LYS 11 1.151 -2.815 6.531 74 HD2 LYS 11 HD2 LYS 11 -0.167 -4.638 7.184 75 HD3 LYS 11 HD1 LYS 11 -0.823 -3.238 8.036 76 HE2 LYS 11 HE2 LYS 11 -2.633 -4.588 7.116 77 HE3 LYS 11 HE1 LYS 11 -2.573 -3.025 6.306 78 HZ1 LYS 11 HZ1 LYS 11 -2.870 -4.770 4.692 79 HZ2 LYS 11 HZ2 LYS 11 -1.558 -5.609 5.268 80 HZ3 LYS 11 HZ3 LYS 11 -1.313 -4.161 4.453 81 H ASP 12 H ASP 12 1.919 0.151 6.372 82 HA ASP 12 HA ASP 12 3.828 0.180 4.182 83 HB2 ASP 12 HB2 ASP 12 4.356 0.550 7.135 84 HB3 ASP 12 HB1 ASP 12 5.570 0.729 5.876 85 H GLU 13 H GLU 13 2.759 -2.072 6.336 86 HA GLU 13 HA GLU 13 5.047 -3.790 6.568 87 HB2 GLU 13 HB2 GLU 13 2.172 -4.481 6.758 88 HB3 GLU 13 HB1 GLU 13 3.494 -5.441 7.362 89 HG2 GLU 13 HG2 GLU 13 2.740 -2.699 8.404 90 HG3 GLU 13 HG1 GLU 13 2.456 -4.237 9.218 91 H ASP 14 H ASP 14 2.620 -3.275 4.202 92 HA ASP 14 HA ASP 14 2.832 -5.854 3.022 93 HB2 ASP 14 HB2 ASP 14 1.768 -3.288 1.763 94 HB3 ASP 14 HB1 ASP 14 1.676 -4.942 1.156 95 H CYS 15 H CYS 15 4.505 -2.890 2.891 96 HA CYS 15 HA CYS 15 6.016 -3.523 0.493 97 HB2 CYS 15 HB2 CYS 15 6.290 -1.199 2.385 98 HB3 CYS 15 HB1 CYS 15 6.902 -1.329 0.743 99 H CYS 16 H CYS 16 8.379 -3.448 0.634 100 HA CYS 16 HA CYS 16 9.460 -4.850 2.794 101 HB2 CYS 16 HB2 CYS 16 10.875 -3.319 0.624 102 HB3 CYS 16 HB1 CYS 16 11.565 -4.551 1.597 103 H LYS 17 H LYS 17 11.714 -3.833 3.582 104 HA LYS 17 HA LYS 17 10.772 -2.076 5.642 105 HB2 LYS 17 HB2 LYS 17 13.592 -2.923 5.075 106 HB3 LYS 17 HB1 LYS 17 12.970 -2.255 6.577 107 HG2 LYS 17 HG2 LYS 17 12.204 -4.871 5.343 108 HG3 LYS 17 HG1 LYS 17 13.281 -4.592 6.715 109 HD2 LYS 17 HD2 LYS 17 11.410 -3.701 8.009 110 HD3 LYS 17 HD1 LYS 17 10.353 -3.806 6.605 111 HE2 LYS 17 HE2 LYS 17 10.703 -6.288 6.628 112 HE3 LYS 17 HE1 LYS 17 11.554 -6.089 8.160 113 HZ1 LYS 17 HZ1 LYS 17 9.196 -6.654 8.485 114 HZ2 LYS 17 HZ2 LYS 17 8.762 -5.276 7.626 115 HZ3 LYS 17 HZ3 LYS 17 9.546 -5.117 9.105 116 H HIS 18 H HIS 18 13.163 -1.775 3.226 117 HA HIS 18 HA HIS 18 13.610 1.027 3.719 118 HB2 HIS 18 HB2 HIS 18 14.579 -0.696 1.425 119 HB3 HIS 18 HB1 HIS 18 15.049 0.976 1.670 120 HD1 HIS 18 HD1 HIS 18 16.011 -2.426 2.606 121 HD2 HIS 18 HD2 HIS 18 16.482 1.394 4.168 122 HE1 HIS 18 HE1 HIS 18 17.887 -2.582 4.266 123 H LEU 19 H LEU 19 10.901 -0.040 2.742 124 HA LEU 19 HA LEU 19 10.491 1.974 0.636 125 HB2 LEU 19 HB2 LEU 19 9.075 -0.682 0.983 126 HB3 LEU 19 HB1 LEU 19 8.677 0.527 -0.209 127 HG LEU 19 HG LEU 19 11.353 -0.885 -0.135 128 HD11 LEU 19 HD11 LEU 19 8.977 -1.379 -1.880 129 HD12 LEU 19 HD12 LEU 19 9.555 -2.469 -0.608 130 HD13 LEU 19 HD13 LEU 19 10.574 -2.099 -2.021 131 HD21 LEU 19 HD21 LEU 19 11.508 -0.101 -2.410 132 HD22 LEU 19 HD22 LEU 19 11.434 1.223 -1.251 133 HD23 LEU 19 HD23 LEU 19 10.006 0.804 -2.216 134 H GLY 20 H GLY 20 8.039 2.508 0.596 135 HA2 GLY 20 HA2 GLY 20 6.786 2.424 3.221 136 HA3 GLY 20 HA1 GLY 20 7.193 4.026 2.596 137 H CYS 21 H CYS 21 4.544 2.751 3.121 138 HA CYS 21 HA CYS 21 3.579 2.260 0.419 139 HB2 CYS 21 HB2 CYS 21 2.865 0.680 2.059 140 HB3 CYS 21 HB1 CYS 21 2.266 1.955 3.109 141 H LYS 22 H LYS 22 2.752 3.801 -0.808 142 HA LYS 22 HA LYS 22 1.501 6.072 0.457 143 HB2 LYS 22 HB2 LYS 22 2.379 5.487 -2.306 144 HB3 LYS 22 HB1 LYS 22 0.985 6.540 -2.118 145 HG2 LYS 22 HG2 LYS 22 3.628 6.961 -0.794 146 HG3 LYS 22 HG1 LYS 22 3.124 7.754 -2.301 147 HD2 LYS 22 HD2 LYS 22 1.108 8.603 -0.991 148 HD3 LYS 22 HD1 LYS 22 1.905 8.028 0.458 149 HE2 LYS 22 HE2 LYS 22 3.820 9.447 0.030 150 HE3 LYS 22 HE1 LYS 22 3.118 9.978 -1.491 151 HZ1 LYS 22 HZ1 LYS 22 2.087 10.582 1.247 152 HZ2 LYS 22 HZ2 LYS 22 1.288 10.971 -0.181 153 HZ3 LYS 22 HZ3 LYS 22 2.765 11.657 0.136 154 H ARG 23 H ARG 23 -0.428 5.935 1.104 155 HA ARG 23 HA ARG 23 -2.142 3.811 0.243 156 HB2 ARG 23 HB2 ARG 23 -2.610 6.089 2.161 157 HB3 ARG 23 HB1 ARG 23 -3.799 4.858 1.800 158 HG2 ARG 23 HG2 ARG 23 -2.859 4.224 3.841 159 HG3 ARG 23 HG1 ARG 23 -2.090 3.196 2.631 160 HD2 ARG 23 HD2 ARG 23 -0.069 4.507 2.734 161 HD3 ARG 23 HD1 ARG 23 -0.859 5.695 3.760 162 HE ARG 23 HE ARG 23 -1.251 3.573 5.222 163 HH11 ARG 23 HH11 ARG 23 1.825 4.477 3.675 164 HH12 ARG 23 HH12 ARG 23 2.772 3.776 4.907 165 HH21 ARG 23 HH21 ARG 23 0.106 2.663 6.876 166 HH22 ARG 23 HH22 ARG 23 1.813 2.804 6.723 167 H LYS 24 H LYS 24 -1.485 6.831 -0.837 168 HA LYS 24 HA LYS 24 -4.160 7.433 -1.820 169 HB2 LYS 24 HB2 LYS 24 -2.710 9.278 -1.025 170 HB3 LYS 24 HB1 LYS 24 -1.524 8.863 -2.252 171 HG2 LYS 24 HG2 LYS 24 -3.182 9.377 -3.994 172 HG3 LYS 24 HG1 LYS 24 -4.316 9.871 -2.740 173 HD2 LYS 24 HD2 LYS 24 -2.785 11.629 -2.042 174 HD3 LYS 24 HD1 LYS 24 -1.621 11.110 -3.267 175 HE2 LYS 24 HE2 LYS 24 -3.286 11.574 -5.009 176 HE3 LYS 24 HE1 LYS 24 -4.400 12.156 -3.773 177 HZ1 LYS 24 HZ1 LYS 24 -3.234 13.964 -4.853 178 HZ2 LYS 24 HZ2 LYS 24 -1.755 13.318 -4.424 179 HZ3 LYS 24 HZ3 LYS 24 -2.777 13.900 -3.230 180 H MET 25 H MET 25 -1.244 5.978 -2.730 181 HA MET 25 HA MET 25 -1.955 6.117 -5.564 182 HB2 MET 25 HB2 MET 25 0.747 5.528 -4.339 183 HB3 MET 25 HB1 MET 25 0.361 5.707 -6.019 184 HG2 MET 25 HG2 MET 25 0.112 7.893 -3.980 185 HG3 MET 25 HG1 MET 25 1.448 7.702 -5.110 186 HE1 MET 25 HE1 MET 25 -0.086 6.818 -7.794 187 HE2 MET 25 HE2 MET 25 1.209 8.012 -7.736 188 HE3 MET 25 HE3 MET 25 -0.310 8.395 -8.549 189 H LYS 26 H LYS 26 -1.665 4.101 -2.870 190 HA LYS 26 HA LYS 26 -1.954 1.940 -2.439 191 HB2 LYS 26 HB2 LYS 26 -3.075 1.849 -5.232 192 HB3 LYS 26 HB1 LYS 26 -3.157 0.518 -4.105 193 HG2 LYS 26 HG2 LYS 26 -4.383 3.239 -3.670 194 HG3 LYS 26 HG1 LYS 26 -5.256 1.763 -4.104 195 HD2 LYS 26 HD2 LYS 26 -3.558 2.068 -1.649 196 HD3 LYS 26 HD1 LYS 26 -5.305 2.329 -1.645 197 HE2 LYS 26 HE2 LYS 26 -5.678 0.016 -2.348 198 HE3 LYS 26 HE1 LYS 26 -3.944 -0.256 -2.472 199 HZ1 LYS 26 HZ1 LYS 26 -3.747 0.069 -0.123 200 HZ2 LYS 26 HZ2 LYS 26 -4.809 -1.174 -0.455 201 HZ3 LYS 26 HZ3 LYS 26 -5.414 0.335 0.038 202 H TYR 27 H TYR 27 0.397 2.779 -3.166 203 HA TYR 27 HA TYR 27 1.548 0.228 -3.752 204 HB2 TYR 27 HB2 TYR 27 2.996 0.714 -5.583 205 HB3 TYR 27 HB1 TYR 27 1.349 1.020 -6.065 206 HD1 TYR 27 HD1 TYR 27 0.816 3.138 -7.042 207 HD2 TYR 27 HD2 TYR 27 4.498 2.686 -4.980 208 HE1 TYR 27 HE1 TYR 27 1.560 5.334 -7.861 209 HE2 TYR 27 HE2 TYR 27 5.244 4.869 -5.788 210 HH TYR 27 HH TYR 27 4.823 6.411 -7.480 211 H CYS 28 H CYS 28 3.716 0.033 -3.555 212 HA CYS 28 HA CYS 28 4.720 1.503 -1.305 213 HB2 CYS 28 HB2 CYS 28 5.974 -0.719 -2.907 214 HB3 CYS 28 HB1 CYS 28 6.513 -0.134 -1.336 215 H ALA 29 H ALA 29 6.128 3.057 -1.356 216 HA ALA 29 HA ALA 29 7.667 3.619 -3.793 217 HB1 ALA 29 HB1 ALA 29 6.682 5.509 -1.630 218 HB2 ALA 29 HB2 ALA 29 6.026 5.383 -3.260 219 HB3 ALA 29 HB3 ALA 29 7.669 5.972 -3.021 220 H TRP 30 H TRP 30 9.686 5.204 -2.632 221 HA TRP 30 HA TRP 30 10.998 3.215 -1.039 222 HB2 TRP 30 HB2 TRP 30 11.942 5.914 -2.012 223 HB3 TRP 30 HB1 TRP 30 12.893 4.902 -0.933 224 HD1 TRP 30 HD TRP 30 12.124 5.381 -4.546 225 HE1 TRP 30 HE1 TRP 30 13.254 3.505 -5.910 226 HE3 TRP 30 HE3 TRP 30 13.421 2.466 -0.761 227 HZ2 TRP 30 HZ2 TRP 30 14.556 1.018 -5.359 228 HZ3 TRP 30 HZ3 TRP 30 14.650 0.310 -1.163 229 HH2 TRP 30 HH TRP 30 15.191 -0.374 -3.434 230 H ASP 31 H ASP 31 9.141 5.834 -0.487 231 HA ASP 31 HA ASP 31 8.813 5.436 2.231 232 HB2 ASP 31 HB2 ASP 31 11.077 6.672 2.239 233 HB3 ASP 31 HB1 ASP 31 10.236 8.041 1.522 234 H PHE 32 H PHE 32 6.972 6.563 2.724 235 HA PHE 32 HA PHE 32 5.545 7.620 0.453 236 HB2 PHE 32 HB2 PHE 32 3.602 7.861 1.990 237 HB3 PHE 32 HB1 PHE 32 4.258 6.237 1.971 238 HD1 PHE 32 HD1 PHE 32 4.080 9.364 3.933 239 HD2 PHE 32 HD2 PHE 32 4.980 5.219 3.968 240 HE1 PHE 32 HE1 PHE 32 4.153 9.409 6.391 241 HE2 PHE 32 HE2 PHE 32 5.062 5.261 6.429 242 HZ PHE 32 HZ PHE 32 4.649 7.354 7.635 243 H THR 33 H THR 33 7.578 8.792 2.809 244 HA THR 33 HA THR 33 6.483 11.439 3.017 245 HB THR 33 HB THR 33 9.225 10.544 3.883 246 HG1 THR 33 HG1 THR 33 7.967 9.007 4.733 247 HG21 THR 33 HG21 THR 33 7.211 12.478 5.055 248 HG22 THR 33 HG22 THR 33 8.636 12.930 4.122 249 HG23 THR 33 HG23 THR 33 8.822 12.156 5.696 250 H PHE 34 H PHE 34 6.534 12.137 0.848 251 HA PHE 34 HA PHE 34 9.086 12.303 -0.528 252 HB2 PHE 34 HB2 PHE 34 6.300 13.143 -1.341 253 HB3 PHE 34 HB1 PHE 34 7.721 13.463 -2.319 254 HD1 PHE 34 HD1 PHE 34 8.762 11.728 -3.585 255 HD2 PHE 34 HD2 PHE 34 5.484 10.854 -1.025 256 HE1 PHE 34 HE1 PHE 34 8.509 9.539 -4.668 257 HE2 PHE 34 HE2 PHE 34 5.226 8.658 -2.102 258 HZ PHE 34 HZ PHE 34 6.739 7.999 -3.928 259 H THR 35 H THR 35 6.929 14.297 1.306 260 HA THR 35 HA THR 35 8.913 16.426 1.173 261 HB THR 35 HB THR 35 7.023 17.058 -0.361 262 HG1 THR 35 HG1 THR 35 6.711 19.108 0.556 263 HG21 THR 35 HG21 THR 35 5.377 17.033 2.174 264 HG22 THR 35 HG22 THR 35 5.192 15.935 0.807 265 HG23 THR 35 HG23 THR 35 4.844 17.653 0.611 Start of MODEL 17 1 H1 ASP 1 HT1 ASP 1 7.181 -13.681 0.931 2 H2 ASP 1 HT2 ASP 1 6.006 -12.632 0.288 3 H3 ASP 1 HT3 ASP 1 6.407 -12.538 1.905 4 HA ASP 1 HA ASP 1 8.589 -11.750 1.407 5 HB2 ASP 1 HB2 ASP 1 7.644 -11.956 -1.467 6 HB3 ASP 1 HB1 ASP 1 9.077 -11.082 -0.956 7 H CYS 2 H CYS 2 8.876 -9.478 1.271 8 HA CYS 2 HA CYS 2 6.444 -7.969 1.345 9 HB2 CYS 2 HB2 CYS 2 7.980 -6.078 1.517 10 HB3 CYS 2 HB1 CYS 2 8.128 -7.216 2.826 11 H ARG 3 H ARG 3 6.115 -6.179 0.132 12 HA ARG 3 HA ARG 3 6.623 -6.707 -2.682 13 HB2 ARG 3 HB2 ARG 3 4.733 -4.814 -1.310 14 HB3 ARG 3 HB1 ARG 3 4.814 -5.079 -3.056 15 HG2 ARG 3 HG2 ARG 3 4.128 -7.316 -2.840 16 HG3 ARG 3 HG1 ARG 3 4.306 -7.281 -1.081 17 HD2 ARG 3 HD2 ARG 3 2.523 -5.543 -1.073 18 HD3 ARG 3 HD1 ARG 3 2.300 -5.870 -2.793 19 HE ARG 3 HE ARG 3 2.213 -8.293 -1.661 20 HH11 ARG 3 HH11 ARG 3 0.341 -5.345 -1.312 21 HH12 ARG 3 HH12 ARG 3 -1.041 -6.078 -0.624 22 HH21 ARG 3 HH21 ARG 3 0.320 -9.359 -0.688 23 HH22 ARG 3 HH22 ARG 3 -1.030 -8.418 -0.259 24 H TYR 4 H TYR 4 7.626 -5.291 -4.050 25 HA TYR 4 HA TYR 4 9.273 -3.382 -2.746 26 HB2 TYR 4 HB2 TYR 4 9.275 -4.702 -5.436 27 HB3 TYR 4 HB1 TYR 4 10.369 -3.428 -4.988 28 HD1 TYR 4 HD1 TYR 4 11.649 -3.907 -2.595 29 HD2 TYR 4 HD2 TYR 4 10.072 -6.868 -5.239 30 HE1 TYR 4 HE1 TYR 4 13.217 -5.519 -1.712 31 HE2 TYR 4 HE2 TYR 4 11.654 -8.509 -4.313 32 HH TYR 4 HH TYR 4 13.428 -7.938 -1.489 33 H MET 5 H MET 5 9.719 -1.768 -4.992 34 HA MET 5 HA MET 5 7.635 0.131 -4.634 35 HB2 MET 5 HB2 MET 5 10.172 0.455 -5.397 36 HB3 MET 5 HB1 MET 5 9.477 0.224 -6.990 37 HG2 MET 5 HG2 MET 5 7.921 2.078 -6.536 38 HG3 MET 5 HG1 MET 5 8.738 2.279 -4.983 39 HE1 MET 5 HE1 MET 5 9.392 4.712 -5.265 40 HE2 MET 5 HE2 MET 5 8.387 4.725 -6.722 41 HE3 MET 5 HE3 MET 5 10.017 5.420 -6.753 42 H PHE 6 H PHE 6 5.962 0.606 -5.692 43 HA PHE 6 HA PHE 6 4.246 0.601 -7.061 44 HB2 PHE 6 HB2 PHE 6 5.986 -0.893 -9.047 45 HB3 PHE 6 HB1 PHE 6 4.380 -0.250 -9.390 46 HD1 PHE 6 HD1 PHE 6 7.887 0.527 -8.953 47 HD2 PHE 6 HD2 PHE 6 4.004 2.175 -9.453 48 HE1 PHE 6 HE1 PHE 6 8.896 2.672 -9.498 49 HE2 PHE 6 HE2 PHE 6 5.004 4.356 -10.027 50 HZ PHE 6 HZ PHE 6 7.454 4.614 -10.052 51 H GLY 7 H GLY 7 5.348 -1.926 -5.467 52 HA2 GLY 7 HA2 GLY 7 3.402 -3.893 -6.206 53 HA3 GLY 7 HA1 GLY 7 4.320 -3.849 -4.702 54 H ASP 8 H ASP 8 1.492 -4.336 -5.022 55 HA ASP 8 HA ASP 8 0.066 -1.898 -4.377 56 HB2 ASP 8 HB2 ASP 8 -0.901 -3.541 -5.643 57 HB3 ASP 8 HB1 ASP 8 -0.797 -4.798 -4.398 58 H CYS 9 H CYS 9 -0.857 -1.400 -2.390 59 HA CYS 9 HA CYS 9 -0.028 -3.127 -0.207 60 HB2 CYS 9 HB2 CYS 9 1.205 -1.406 0.939 61 HB3 CYS 9 HB1 CYS 9 1.758 -1.638 -0.735 62 H GLU 10 H GLU 10 -1.124 -2.854 1.708 63 HA GLU 10 HA GLU 10 -3.455 -1.078 1.646 64 HB2 GLU 10 HB2 GLU 10 -2.853 -3.448 3.434 65 HB3 GLU 10 HB1 GLU 10 -4.345 -2.529 3.396 66 HG2 GLU 10 HG2 GLU 10 -4.742 -3.335 1.099 67 HG3 GLU 10 HG1 GLU 10 -3.259 -4.279 1.224 68 H LYS 11 H LYS 11 -0.709 -2.351 3.447 69 HA LYS 11 HA LYS 11 -0.601 0.051 5.069 70 HB2 LYS 11 HB2 LYS 11 0.186 -1.495 6.909 71 HB3 LYS 11 HB1 LYS 11 -1.532 -1.498 6.568 72 HG2 LYS 11 HG2 LYS 11 -1.245 -3.577 5.280 73 HG3 LYS 11 HG1 LYS 11 0.474 -3.566 5.667 74 HD2 LYS 11 HD2 LYS 11 -0.086 -3.665 8.055 75 HD3 LYS 11 HD1 LYS 11 -1.801 -3.712 7.652 76 HE2 LYS 11 HE2 LYS 11 -1.486 -5.821 6.499 77 HE3 LYS 11 HE1 LYS 11 0.249 -5.761 6.814 78 HZ1 LYS 11 HZ1 LYS 11 -0.888 -7.209 8.365 79 HZ2 LYS 11 HZ2 LYS 11 -1.881 -5.942 8.865 80 HZ3 LYS 11 HZ3 LYS 11 -0.222 -5.889 9.170 81 H ASP 12 H ASP 12 1.615 0.109 6.115 82 HA ASP 12 HA ASP 12 3.536 0.033 4.000 83 HB2 ASP 12 HB2 ASP 12 3.841 0.654 6.935 84 HB3 ASP 12 HB1 ASP 12 5.220 0.572 5.854 85 H GLU 13 H GLU 13 2.510 -2.160 6.249 86 HA GLU 13 HA GLU 13 4.819 -3.750 6.596 87 HB2 GLU 13 HB2 GLU 13 1.937 -4.424 6.720 88 HB3 GLU 13 HB1 GLU 13 3.188 -5.559 7.113 89 HG2 GLU 13 HG2 GLU 13 2.405 -4.666 9.225 90 HG3 GLU 13 HG1 GLU 13 3.997 -3.993 8.928 91 H ASP 14 H ASP 14 2.515 -3.435 4.037 92 HA ASP 14 HA ASP 14 2.989 -6.019 2.942 93 HB2 ASP 14 HB2 ASP 14 1.885 -3.577 1.485 94 HB3 ASP 14 HB1 ASP 14 1.909 -5.269 0.998 95 H CYS 15 H CYS 15 4.536 -2.994 2.836 96 HA CYS 15 HA CYS 15 6.134 -3.620 0.490 97 HB2 CYS 15 HB2 CYS 15 6.329 -1.228 2.284 98 HB3 CYS 15 HB1 CYS 15 6.878 -1.390 0.631 99 H CYS 16 H CYS 16 8.435 -3.602 0.651 100 HA CYS 16 HA CYS 16 9.577 -4.788 2.879 101 HB2 CYS 16 HB2 CYS 16 10.949 -3.311 0.646 102 HB3 CYS 16 HB1 CYS 16 11.684 -4.443 1.702 103 H LYS 17 H LYS 17 11.781 -3.708 3.619 104 HA LYS 17 HA LYS 17 11.001 -1.991 5.710 105 HB2 LYS 17 HB2 LYS 17 13.768 -2.544 4.694 106 HB3 LYS 17 HB1 LYS 17 13.365 -1.820 6.239 107 HG2 LYS 17 HG2 LYS 17 12.627 -4.579 5.351 108 HG3 LYS 17 HG1 LYS 17 13.979 -4.133 6.403 109 HD2 LYS 17 HD2 LYS 17 12.313 -3.163 7.990 110 HD3 LYS 17 HD1 LYS 17 11.026 -3.765 6.944 111 HE2 LYS 17 HE2 LYS 17 13.100 -5.438 8.348 112 HE3 LYS 17 HE1 LYS 17 11.420 -5.257 8.844 113 HZ1 LYS 17 HZ1 LYS 17 12.380 -6.496 6.319 114 HZ2 LYS 17 HZ2 LYS 17 10.764 -6.323 6.754 115 HZ3 LYS 17 HZ3 LYS 17 11.770 -7.316 7.652 116 H HIS 18 H HIS 18 13.113 -1.361 3.078 117 HA HIS 18 HA HIS 18 13.379 1.443 3.734 118 HB2 HIS 18 HB2 HIS 18 14.402 0.018 1.267 119 HB3 HIS 18 HB1 HIS 18 14.930 1.581 1.880 120 HD1 HIS 18 HD1 HIS 18 15.980 -1.812 1.847 121 HD2 HIS 18 HD2 HIS 18 15.983 1.191 4.714 122 HE1 HIS 18 HE1 HIS 18 17.638 -2.522 3.607 123 H LEU 19 H LEU 19 10.785 0.190 2.678 124 HA LEU 19 HA LEU 19 10.190 2.209 0.619 125 HB2 LEU 19 HB2 LEU 19 9.096 -0.592 0.917 126 HB3 LEU 19 HB1 LEU 19 8.563 0.585 -0.261 127 HG LEU 19 HG LEU 19 11.375 -0.505 -0.203 128 HD11 LEU 19 HD11 LEU 19 9.739 -2.306 -0.560 129 HD12 LEU 19 HD12 LEU 19 10.703 -1.927 -1.995 130 HD13 LEU 19 HD13 LEU 19 9.040 -1.354 -1.878 131 HD21 LEU 19 HD21 LEU 19 9.762 0.940 -2.286 132 HD22 LEU 19 HD22 LEU 19 11.367 0.250 -2.515 133 HD23 LEU 19 HD23 LEU 19 11.140 1.574 -1.377 134 H GLY 20 H GLY 20 7.853 2.599 0.549 135 HA2 GLY 20 HA2 GLY 20 6.488 2.215 3.077 136 HA3 GLY 20 HA1 GLY 20 6.761 3.875 2.532 137 H CYS 21 H CYS 21 4.307 2.633 2.948 138 HA CYS 21 HA CYS 21 3.255 1.989 0.309 139 HB2 CYS 21 HB2 CYS 21 2.523 0.605 2.160 140 HB3 CYS 21 HB1 CYS 21 1.966 2.005 3.059 141 H LYS 22 H LYS 22 2.851 3.704 -0.967 142 HA LYS 22 HA LYS 22 2.160 6.261 0.080 143 HB2 LYS 22 HB2 LYS 22 1.911 5.155 -2.699 144 HB3 LYS 22 HB1 LYS 22 1.503 6.804 -2.280 145 HG2 LYS 22 HG2 LYS 22 4.135 5.542 -1.931 146 HG3 LYS 22 HG1 LYS 22 3.743 6.536 -3.349 147 HD2 LYS 22 HD2 LYS 22 3.255 8.389 -1.607 148 HD3 LYS 22 HD1 LYS 22 4.085 7.348 -0.447 149 HE2 LYS 22 HE2 LYS 22 6.069 7.340 -1.945 150 HE3 LYS 22 HE1 LYS 22 5.234 8.469 -3.002 151 HZ1 LYS 22 HZ1 LYS 22 6.620 9.754 -1.695 152 HZ2 LYS 22 HZ2 LYS 22 6.340 8.915 -0.304 153 HZ3 LYS 22 HZ3 LYS 22 5.126 9.943 -0.906 154 H ARG 23 H ARG 23 0.395 6.652 0.913 155 HA ARG 23 HA ARG 23 -1.886 4.939 0.773 156 HB2 ARG 23 HB2 ARG 23 -1.636 7.667 2.040 157 HB3 ARG 23 HB1 ARG 23 -2.836 6.436 2.410 158 HG2 ARG 23 HG2 ARG 23 0.123 6.305 2.977 159 HG3 ARG 23 HG1 ARG 23 -1.183 6.477 4.154 160 HD2 ARG 23 HD2 ARG 23 -2.074 4.331 3.438 161 HD3 ARG 23 HD1 ARG 23 -0.722 4.206 2.298 162 HE ARG 23 HE ARG 23 0.773 4.241 4.274 163 HH11 ARG 23 HH11 ARG 23 -2.530 3.044 4.691 164 HH12 ARG 23 HH12 ARG 23 -2.133 2.010 6.000 165 HH21 ARG 23 HH21 ARG 23 1.305 2.739 6.052 166 HH22 ARG 23 HH22 ARG 23 0.048 1.857 6.792 167 H LYS 24 H LYS 24 -0.721 7.281 -1.167 168 HA LYS 24 HA LYS 24 -3.284 8.538 -1.797 169 HB2 LYS 24 HB2 LYS 24 -1.209 9.889 -1.704 170 HB3 LYS 24 HB1 LYS 24 -0.535 8.924 -3.006 171 HG2 LYS 24 HG2 LYS 24 -2.436 9.697 -4.444 172 HG3 LYS 24 HG1 LYS 24 -2.893 10.792 -3.143 173 HD2 LYS 24 HD2 LYS 24 -0.261 10.783 -4.636 174 HD3 LYS 24 HD1 LYS 24 -1.563 11.951 -4.833 175 HE2 LYS 24 HE2 LYS 24 -1.254 12.632 -2.465 176 HE3 LYS 24 HE1 LYS 24 0.091 11.501 -2.351 177 HZ1 LYS 24 HZ1 LYS 24 -0.055 13.862 -4.137 178 HZ2 LYS 24 HZ2 LYS 24 1.205 12.753 -4.121 179 HZ3 LYS 24 HZ3 LYS 24 0.910 13.702 -2.764 180 H MET 25 H MET 25 -0.958 6.267 -2.937 181 HA MET 25 HA MET 25 -2.435 5.993 -5.450 182 HB2 MET 25 HB2 MET 25 0.466 5.608 -4.853 183 HB3 MET 25 HB1 MET 25 -0.295 5.167 -6.358 184 HG2 MET 25 HG2 MET 25 -0.138 7.947 -5.200 185 HG3 MET 25 HG1 MET 25 0.808 7.312 -6.546 186 HE1 MET 25 HE1 MET 25 -0.179 6.749 -8.930 187 HE2 MET 25 HE2 MET 25 -1.895 6.843 -9.328 188 HE3 MET 25 HE3 MET 25 -1.323 5.630 -8.188 189 H LYS 26 H LYS 26 -1.574 4.433 -2.613 190 HA LYS 26 HA LYS 26 -1.836 2.429 -1.751 191 HB2 LYS 26 HB2 LYS 26 -3.499 1.832 -4.209 192 HB3 LYS 26 HB1 LYS 26 -3.409 0.808 -2.782 193 HG2 LYS 26 HG2 LYS 26 -4.528 3.593 -2.960 194 HG3 LYS 26 HG1 LYS 26 -5.412 2.097 -2.636 195 HD2 LYS 26 HD2 LYS 26 -4.100 1.824 -0.559 196 HD3 LYS 26 HD1 LYS 26 -3.302 3.355 -0.906 197 HE2 LYS 26 HE2 LYS 26 -5.071 3.716 0.713 198 HE3 LYS 26 HE1 LYS 26 -5.475 4.497 -0.812 199 HZ1 LYS 26 HZ1 LYS 26 -6.975 2.696 -1.333 200 HZ2 LYS 26 HZ2 LYS 26 -7.359 3.270 0.212 201 HZ3 LYS 26 HZ3 LYS 26 -6.500 1.851 0.036 202 H TYR 27 H TYR 27 0.410 2.951 -2.980 203 HA TYR 27 HA TYR 27 1.258 0.242 -3.424 204 HB2 TYR 27 HB2 TYR 27 2.561 0.492 -5.460 205 HB3 TYR 27 HB1 TYR 27 0.876 0.775 -5.782 206 HD1 TYR 27 HD1 TYR 27 4.078 2.587 -5.107 207 HD2 TYR 27 HD2 TYR 27 0.314 2.640 -7.079 208 HE1 TYR 27 HE1 TYR 27 4.753 4.607 -6.302 209 HE2 TYR 27 HE2 TYR 27 0.973 4.676 -8.274 210 HH TYR 27 HH TYR 27 4.172 5.854 -8.338 211 H CYS 28 H CYS 28 3.561 -0.071 -3.589 212 HA CYS 28 HA CYS 28 4.680 1.384 -1.395 213 HB2 CYS 28 HB2 CYS 28 5.836 -0.872 -3.029 214 HB3 CYS 28 HB1 CYS 28 6.439 -0.287 -1.482 215 H ALA 29 H ALA 29 6.042 2.950 -1.539 216 HA ALA 29 HA ALA 29 7.597 3.340 -3.986 217 HB1 ALA 29 HB1 ALA 29 7.472 5.770 -3.514 218 HB2 ALA 29 HB2 ALA 29 6.392 5.406 -2.165 219 HB3 ALA 29 HB3 ALA 29 5.880 5.066 -3.818 220 H TRP 30 H TRP 30 9.399 5.216 -2.969 221 HA TRP 30 HA TRP 30 10.845 3.530 -1.200 222 HB2 TRP 30 HB2 TRP 30 11.564 6.209 -2.378 223 HB3 TRP 30 HB1 TRP 30 12.610 5.330 -1.287 224 HD1 TRP 30 HD TRP 30 11.757 5.577 -4.864 225 HE1 TRP 30 HE1 TRP 30 12.968 3.655 -6.187 226 HE3 TRP 30 HE3 TRP 30 13.194 2.867 -1.007 227 HZ2 TRP 30 HZ2 TRP 30 14.351 1.276 -5.556 228 HZ3 TRP 30 HZ3 TRP 30 14.489 0.744 -1.337 229 HH2 TRP 30 HH TRP 30 15.036 -0.013 -3.591 230 H ASP 31 H ASP 31 8.385 5.462 -0.486 231 HA ASP 31 HA ASP 31 8.750 5.302 2.185 232 HB2 ASP 31 HB2 ASP 31 8.810 7.652 2.825 233 HB3 ASP 31 HB1 ASP 31 10.228 7.221 1.865 234 H PHE 32 H PHE 32 6.952 6.580 3.103 235 HA PHE 32 HA PHE 32 4.574 5.992 1.463 236 HB2 PHE 32 HB2 PHE 32 3.317 5.924 3.580 237 HB3 PHE 32 HB1 PHE 32 4.641 4.776 3.527 238 HD1 PHE 32 HD1 PHE 32 3.663 8.123 4.912 239 HD2 PHE 32 HD2 PHE 32 6.228 4.743 5.224 240 HE1 PHE 32 HE1 PHE 32 4.447 8.923 7.092 241 HE2 PHE 32 HE2 PHE 32 7.032 5.557 7.402 242 HZ PHE 32 HZ PHE 32 6.142 7.649 8.338 243 H THR 33 H THR 33 6.241 8.718 1.880 244 HA THR 33 HA THR 33 5.831 10.904 1.911 245 HB THR 33 HB THR 33 2.888 10.155 1.815 246 HG1 THR 33 HG1 THR 33 3.195 11.122 -0.352 247 HG21 THR 33 HG21 THR 33 4.184 12.854 1.478 248 HG22 THR 33 HG22 THR 33 3.185 12.295 2.829 249 HG23 THR 33 HG23 THR 33 2.464 12.496 1.224 250 H PHE 34 H PHE 34 6.450 11.737 3.754 251 HA PHE 34 HA PHE 34 5.684 10.631 6.226 252 HB2 PHE 34 HB2 PHE 34 7.294 13.114 5.637 253 HB3 PHE 34 HB1 PHE 34 7.131 12.374 7.227 254 HD1 PHE 34 HD1 PHE 34 7.926 9.997 7.533 255 HD2 PHE 34 HD2 PHE 34 8.898 12.331 4.112 256 HE1 PHE 34 HE1 PHE 34 9.795 8.481 7.032 257 HE2 PHE 34 HE2 PHE 34 10.768 10.816 3.608 258 HZ PHE 34 HZ PHE 34 11.217 8.893 5.064 259 H THR 35 H THR 35 3.772 10.833 6.960 260 HA THR 35 HA THR 35 2.711 13.367 7.773 261 HB THR 35 HB THR 35 1.118 11.550 5.931 262 HG1 THR 35 HG1 THR 35 2.844 13.520 5.368 263 HG21 THR 35 HG21 THR 35 -0.242 12.728 7.603 264 HG22 THR 35 HG22 THR 35 -0.556 13.349 5.983 265 HG23 THR 35 HG23 THR 35 0.465 14.262 7.093 Start of MODEL 18 1 H1 ASP 1 HT1 ASP 1 5.826 -13.358 0.031 2 H2 ASP 1 HT2 ASP 1 4.937 -12.017 -0.531 3 H3 ASP 1 HT3 ASP 1 5.162 -12.238 1.114 4 HA ASP 1 HA ASP 1 7.484 -11.807 0.930 5 HB2 ASP 1 HB2 ASP 1 6.838 -11.363 -2.011 6 HB3 ASP 1 HB1 ASP 1 8.384 -11.014 -1.253 7 H CYS 2 H CYS 2 8.274 -9.410 0.340 8 HA CYS 2 HA CYS 2 6.031 -7.733 1.027 9 HB2 CYS 2 HB2 CYS 2 7.776 -6.037 1.289 10 HB3 CYS 2 HB1 CYS 2 7.938 -7.360 2.416 11 H ARG 3 H ARG 3 6.101 -5.579 0.071 12 HA ARG 3 HA ARG 3 6.194 -5.865 -2.839 13 HB2 ARG 3 HB2 ARG 3 4.840 -3.789 -1.135 14 HB3 ARG 3 HB1 ARG 3 4.681 -3.954 -2.867 15 HG2 ARG 3 HG2 ARG 3 3.782 -5.950 -0.815 16 HG3 ARG 3 HG1 ARG 3 2.747 -4.800 -1.656 17 HD2 ARG 3 HD2 ARG 3 3.300 -5.872 -3.780 18 HD3 ARG 3 HD1 ARG 3 4.326 -7.036 -2.931 19 HE ARG 3 HE ARG 3 1.791 -7.022 -1.778 20 HH11 ARG 3 HH11 ARG 3 3.257 -8.029 -4.841 21 HH12 ARG 3 HH12 ARG 3 2.189 -9.319 -5.112 22 HH21 ARG 3 HH21 ARG 3 0.290 -8.768 -2.136 23 HH22 ARG 3 HH22 ARG 3 0.442 -9.759 -3.492 24 H TYR 4 H TYR 4 7.555 -4.635 -4.019 25 HA TYR 4 HA TYR 4 9.267 -2.757 -2.692 26 HB2 TYR 4 HB2 TYR 4 9.137 -3.955 -5.443 27 HB3 TYR 4 HB1 TYR 4 10.361 -2.835 -4.895 28 HD1 TYR 4 HD1 TYR 4 9.405 -6.212 -5.208 29 HD2 TYR 4 HD2 TYR 4 11.842 -3.624 -2.856 30 HE1 TYR 4 HE1 TYR 4 10.747 -8.124 -4.489 31 HE2 TYR 4 HE2 TYR 4 13.179 -5.506 -2.152 32 HH TYR 4 HH TYR 4 13.076 -7.874 -1.980 33 H MET 5 H MET 5 9.644 -1.121 -4.991 34 HA MET 5 HA MET 5 7.453 0.587 -4.752 35 HB2 MET 5 HB2 MET 5 9.718 1.382 -5.467 36 HB3 MET 5 HB1 MET 5 9.472 0.591 -7.015 37 HG2 MET 5 HG2 MET 5 7.436 2.016 -7.322 38 HG3 MET 5 HG1 MET 5 7.889 2.880 -5.862 39 HE1 MET 5 HE1 MET 5 10.055 4.413 -5.685 40 HE2 MET 5 HE2 MET 5 11.235 4.571 -6.997 41 HE3 MET 5 HE3 MET 5 11.048 3.030 -6.159 42 H PHE 6 H PHE 6 5.666 0.819 -5.909 43 HA PHE 6 HA PHE 6 4.020 0.569 -7.425 44 HB2 PHE 6 HB2 PHE 6 5.879 -1.215 -9.030 45 HB3 PHE 6 HB1 PHE 6 4.270 -0.722 -9.544 46 HD1 PHE 6 HD1 PHE 6 3.835 1.622 -10.112 47 HD2 PHE 6 HD2 PHE 6 7.721 0.232 -9.171 48 HE1 PHE 6 HE1 PHE 6 4.803 3.665 -11.110 49 HE2 PHE 6 HE2 PHE 6 8.708 2.228 -10.100 50 HZ PHE 6 HZ PHE 6 7.252 3.978 -11.118 51 H GLY 7 H GLY 7 5.323 -1.828 -5.584 52 HA2 GLY 7 HA2 GLY 7 3.369 -3.833 -6.157 53 HA3 GLY 7 HA1 GLY 7 4.450 -3.797 -4.763 54 H ASP 8 H ASP 8 1.489 -4.219 -5.055 55 HA ASP 8 HA ASP 8 0.122 -1.883 -4.173 56 HB2 ASP 8 HB2 ASP 8 -0.841 -3.549 -5.429 57 HB3 ASP 8 HB1 ASP 8 -0.757 -4.765 -4.141 58 H CYS 9 H CYS 9 -0.641 -1.328 -2.253 59 HA CYS 9 HA CYS 9 0.158 -2.983 -0.009 60 HB2 CYS 9 HB2 CYS 9 1.415 -1.231 1.046 61 HB3 CYS 9 HB1 CYS 9 1.934 -1.501 -0.635 62 H GLU 10 H GLU 10 -0.947 -2.525 1.921 63 HA GLU 10 HA GLU 10 -3.244 -0.716 1.696 64 HB2 GLU 10 HB2 GLU 10 -2.805 -3.172 3.403 65 HB3 GLU 10 HB1 GLU 10 -4.222 -2.144 3.476 66 HG2 GLU 10 HG2 GLU 10 -4.841 -2.768 1.219 67 HG3 GLU 10 HG1 GLU 10 -3.359 -3.707 1.047 68 H LYS 11 H LYS 11 -0.520 -1.894 3.566 69 HA LYS 11 HA LYS 11 -0.426 0.555 5.097 70 HB2 LYS 11 HB2 LYS 11 0.174 -0.900 7.102 71 HB3 LYS 11 HB1 LYS 11 -1.520 -0.865 6.652 72 HG2 LYS 11 HG2 LYS 11 -1.224 -3.010 5.474 73 HG3 LYS 11 HG1 LYS 11 0.460 -3.036 5.991 74 HD2 LYS 11 HD2 LYS 11 -0.228 -3.121 8.312 75 HD3 LYS 11 HD1 LYS 11 -1.923 -2.985 7.836 76 HE2 LYS 11 HE2 LYS 11 -1.822 -5.109 6.701 77 HE3 LYS 11 HE1 LYS 11 -0.091 -5.228 6.999 78 HZ1 LYS 11 HZ1 LYS 11 -1.375 -6.563 8.556 79 HZ2 LYS 11 HZ2 LYS 11 -2.177 -5.193 9.117 80 HZ3 LYS 11 HZ3 LYS 11 -0.490 -5.346 9.316 81 H ASP 12 H ASP 12 1.835 0.278 6.423 82 HA ASP 12 HA ASP 12 3.738 0.178 4.268 83 HB2 ASP 12 HB2 ASP 12 4.291 0.622 7.215 84 HB3 ASP 12 HB1 ASP 12 5.445 0.849 5.910 85 H GLU 13 H GLU 13 2.593 -2.040 6.469 86 HA GLU 13 HA GLU 13 4.856 -3.749 6.815 87 HB2 GLU 13 HB2 GLU 13 1.987 -4.482 6.708 88 HB3 GLU 13 HB1 GLU 13 3.255 -5.481 7.382 89 HG2 GLU 13 HG2 GLU 13 3.679 -3.433 8.971 90 HG3 GLU 13 HG1 GLU 13 2.040 -2.986 8.513 91 H ASP 14 H ASP 14 2.599 -3.235 4.313 92 HA ASP 14 HA ASP 14 2.860 -5.720 3.016 93 HB2 ASP 14 HB2 ASP 14 2.019 -3.022 1.975 94 HB3 ASP 14 HB1 ASP 14 2.022 -4.535 1.077 95 H CYS 15 H CYS 15 4.633 -2.781 3.043 96 HA CYS 15 HA CYS 15 6.116 -3.373 0.640 97 HB2 CYS 15 HB2 CYS 15 6.619 -1.171 2.618 98 HB3 CYS 15 HB1 CYS 15 7.059 -1.245 0.924 99 H CYS 16 H CYS 16 8.391 -3.545 0.660 100 HA CYS 16 HA CYS 16 9.557 -5.102 2.651 101 HB2 CYS 16 HB2 CYS 16 10.855 -3.420 0.525 102 HB3 CYS 16 HB1 CYS 16 11.611 -4.735 1.343 103 H LYS 17 H LYS 17 11.901 -4.191 3.352 104 HA LYS 17 HA LYS 17 11.256 -2.653 5.623 105 HB2 LYS 17 HB2 LYS 17 13.948 -3.324 4.493 106 HB3 LYS 17 HB1 LYS 17 13.658 -2.635 6.082 107 HG2 LYS 17 HG2 LYS 17 12.184 -4.509 6.511 108 HG3 LYS 17 HG1 LYS 17 12.763 -5.282 5.045 109 HD2 LYS 17 HD2 LYS 17 14.079 -6.184 6.866 110 HD3 LYS 17 HD1 LYS 17 15.090 -5.098 5.910 111 HE2 LYS 17 HE2 LYS 17 15.485 -4.775 8.297 112 HE3 LYS 17 HE1 LYS 17 14.782 -3.332 7.589 113 HZ1 LYS 17 HZ1 LYS 17 12.617 -4.000 8.503 114 HZ2 LYS 17 HZ2 LYS 17 13.762 -3.825 9.690 115 HZ3 LYS 17 HZ3 LYS 17 13.315 -5.373 9.198 116 H HIS 18 H HIS 18 13.173 -1.988 2.920 117 HA HIS 18 HA HIS 18 13.775 0.725 3.674 118 HB2 HIS 18 HB2 HIS 18 14.293 -0.690 1.060 119 HB3 HIS 18 HB1 HIS 18 14.830 0.941 1.425 120 HD1 HIS 18 HD1 HIS 18 17.170 1.052 2.270 121 HD2 HIS 18 HD2 HIS 18 15.405 -2.619 3.065 122 HE1 HIS 18 HE1 HIS 18 18.966 -0.372 3.308 123 H LEU 19 H LEU 19 10.878 -0.322 2.680 124 HA LEU 19 HA LEU 19 10.398 2.152 1.181 125 HB2 LEU 19 HB2 LEU 19 9.218 -0.553 0.596 126 HB3 LEU 19 HB1 LEU 19 8.582 0.935 -0.064 127 HG LEU 19 HG LEU 19 11.171 1.110 -0.852 128 HD11 LEU 19 HD11 LEU 19 11.794 -1.063 0.022 129 HD12 LEU 19 HD12 LEU 19 11.851 -1.011 -1.755 130 HD13 LEU 19 HD13 LEU 19 10.503 -1.796 -0.950 131 HD21 LEU 19 HD21 LEU 19 9.235 1.427 -2.261 132 HD22 LEU 19 HD22 LEU 19 8.971 -0.323 -2.293 133 HD23 LEU 19 HD23 LEU 19 10.417 0.362 -3.026 134 H GLY 20 H GLY 20 8.093 2.707 1.046 135 HA2 GLY 20 HA2 GLY 20 6.625 2.145 3.514 136 HA3 GLY 20 HA1 GLY 20 6.944 3.814 3.022 137 H CYS 21 H CYS 21 4.356 2.817 3.253 138 HA CYS 21 HA CYS 21 3.544 2.100 0.542 139 HB2 CYS 21 HB2 CYS 21 2.663 0.695 2.247 140 HB3 CYS 21 HB1 CYS 21 2.113 2.071 3.188 141 H LYS 22 H LYS 22 2.607 3.480 -0.833 142 HA LYS 22 HA LYS 22 1.672 5.994 0.243 143 HB2 LYS 22 HB2 LYS 22 2.478 5.172 -2.502 144 HB3 LYS 22 HB1 LYS 22 1.329 6.490 -2.309 145 HG2 LYS 22 HG2 LYS 22 3.981 6.324 -1.004 146 HG3 LYS 22 HG1 LYS 22 3.678 7.255 -2.494 147 HD2 LYS 22 HD2 LYS 22 1.926 8.504 -1.144 148 HD3 LYS 22 HD1 LYS 22 2.527 7.682 0.280 149 HE2 LYS 22 HE2 LYS 22 4.753 8.613 -0.093 150 HE3 LYS 22 HE1 LYS 22 4.165 9.448 -1.528 151 HZ1 LYS 22 HZ1 LYS 22 2.576 10.624 -0.053 152 HZ2 LYS 22 HZ2 LYS 22 4.183 10.972 0.212 153 HZ3 LYS 22 HZ3 LYS 22 3.361 9.946 1.291 154 H ARG 23 H ARG 23 -0.183 6.058 0.879 155 HA ARG 23 HA ARG 23 -2.160 4.155 0.149 156 HB2 ARG 23 HB2 ARG 23 -2.286 6.599 1.894 157 HB3 ARG 23 HB1 ARG 23 -3.667 5.568 1.593 158 HG2 ARG 23 HG2 ARG 23 -2.798 4.950 3.698 159 HG3 ARG 23 HG1 ARG 23 -2.334 3.687 2.557 160 HD2 ARG 23 HD2 ARG 23 -0.083 4.516 2.508 161 HD3 ARG 23 HD1 ARG 23 -0.535 5.907 3.500 162 HE ARG 23 HE ARG 23 -1.322 3.783 4.967 163 HH11 ARG 23 HH11 ARG 23 1.832 4.640 3.576 164 HH12 ARG 23 HH12 ARG 23 2.708 3.885 4.826 165 HH21 ARG 23 HH21 ARG 23 -0.065 2.817 6.695 166 HH22 ARG 23 HH22 ARG 23 1.638 2.929 6.608 167 H LYS 24 H LYS 24 -1.157 6.919 -1.298 168 HA LYS 24 HA LYS 24 -3.845 7.698 -2.159 169 HB2 LYS 24 HB2 LYS 24 -1.179 8.943 -2.850 170 HB3 LYS 24 HB1 LYS 24 -2.749 9.589 -3.298 171 HG2 LYS 24 HG2 LYS 24 -1.653 9.322 -0.498 172 HG3 LYS 24 HG1 LYS 24 -1.814 10.814 -1.421 173 HD2 LYS 24 HD2 LYS 24 -4.281 10.480 -1.449 174 HD3 LYS 24 HD1 LYS 24 -4.066 9.039 -0.459 175 HE2 LYS 24 HE2 LYS 24 -3.034 10.395 1.296 176 HE3 LYS 24 HE1 LYS 24 -3.268 11.844 0.321 177 HZ1 LYS 24 HZ1 LYS 24 -5.673 11.475 0.479 178 HZ2 LYS 24 HZ2 LYS 24 -4.975 11.586 2.012 179 HZ3 LYS 24 HZ3 LYS 24 -5.408 10.096 1.403 180 H MET 25 H MET 25 -1.082 5.996 -3.132 181 HA MET 25 HA MET 25 -2.116 5.803 -5.859 182 HB2 MET 25 HB2 MET 25 0.721 5.454 -4.873 183 HB3 MET 25 HB1 MET 25 0.162 5.192 -6.492 184 HG2 MET 25 HG2 MET 25 0.036 7.829 -5.052 185 HG3 MET 25 HG1 MET 25 1.261 7.369 -6.231 186 HE1 MET 25 HE1 MET 25 -0.824 7.176 -9.553 187 HE2 MET 25 HE2 MET 25 -0.440 5.839 -8.475 188 HE3 MET 25 HE3 MET 25 0.782 7.060 -8.834 189 H LYS 26 H LYS 26 -1.771 4.183 -2.996 190 HA LYS 26 HA LYS 26 -2.053 2.108 -2.247 191 HB2 LYS 26 HB2 LYS 26 -3.211 1.574 -4.978 192 HB3 LYS 26 HB1 LYS 26 -3.293 0.464 -3.626 193 HG2 LYS 26 HG2 LYS 26 -4.548 3.186 -3.800 194 HG3 LYS 26 HG1 LYS 26 -5.371 1.619 -3.726 195 HD2 LYS 26 HD2 LYS 26 -4.279 1.274 -1.499 196 HD3 LYS 26 HD1 LYS 26 -3.694 2.926 -1.623 197 HE2 LYS 26 HE2 LYS 26 -6.620 2.121 -1.643 198 HE3 LYS 26 HE1 LYS 26 -5.762 2.744 -0.243 199 HZ1 LYS 26 HZ1 LYS 26 -5.402 4.827 -1.460 200 HZ2 LYS 26 HZ2 LYS 26 -7.039 4.470 -1.307 201 HZ3 LYS 26 HZ3 LYS 26 -6.282 4.224 -2.778 202 H TYR 27 H TYR 27 0.346 2.799 -3.323 203 HA TYR 27 HA TYR 27 1.382 0.122 -3.525 204 HB2 TYR 27 HB2 TYR 27 2.833 0.365 -5.427 205 HB3 TYR 27 HB1 TYR 27 1.188 0.617 -5.932 206 HD1 TYR 27 HD1 TYR 27 0.678 2.579 -7.196 207 HD2 TYR 27 HD2 TYR 27 4.346 2.392 -5.052 208 HE1 TYR 27 HE1 TYR 27 1.468 4.619 -8.323 209 HE2 TYR 27 HE2 TYR 27 5.121 4.397 -6.160 210 HH TYR 27 HH TYR 27 4.729 5.576 -8.173 211 H CYS 28 H CYS 28 3.620 -0.055 -3.381 212 HA CYS 28 HA CYS 28 4.539 1.640 -1.250 213 HB2 CYS 28 HB2 CYS 28 5.880 -0.716 -2.562 214 HB3 CYS 28 HB1 CYS 28 6.402 0.073 -1.078 215 H ALA 29 H ALA 29 6.170 2.982 -1.225 216 HA ALA 29 HA ALA 29 7.749 3.495 -3.629 217 HB1 ALA 29 HB1 ALA 29 7.531 5.933 -3.121 218 HB2 ALA 29 HB2 ALA 29 6.390 5.534 -1.835 219 HB3 ALA 29 HB3 ALA 29 5.979 5.189 -3.516 220 H TRP 30 H TRP 30 9.649 5.162 -2.600 221 HA TRP 30 HA TRP 30 10.855 3.384 -0.753 222 HB2 TRP 30 HB2 TRP 30 11.864 6.029 -1.779 223 HB3 TRP 30 HB1 TRP 30 12.738 5.036 -0.636 224 HD1 TRP 30 HD TRP 30 12.101 5.403 -4.294 225 HE1 TRP 30 HE1 TRP 30 13.366 3.522 -5.547 226 HE3 TRP 30 HE3 TRP 30 13.347 2.608 -0.372 227 HZ2 TRP 30 HZ2 TRP 30 14.725 1.148 -4.919 228 HZ3 TRP 30 HZ3 TRP 30 14.658 0.484 -0.710 229 HH2 TRP 30 HH TRP 30 15.318 -0.207 -2.949 230 H ASP 31 H ASP 31 8.729 5.807 -0.174 231 HA ASP 31 HA ASP 31 9.005 5.522 2.576 232 HB2 ASP 31 HB2 ASP 31 10.878 7.070 2.200 233 HB3 ASP 31 HB1 ASP 31 9.760 8.243 1.501 234 H PHE 32 H PHE 32 7.311 6.167 3.545 235 HA PHE 32 HA PHE 32 4.968 6.665 1.992 236 HB2 PHE 32 HB2 PHE 32 3.779 6.574 4.226 237 HB3 PHE 32 HB1 PHE 32 4.679 5.140 3.769 238 HD1 PHE 32 HD1 PHE 32 6.600 4.429 5.036 239 HD2 PHE 32 HD2 PHE 32 4.549 8.016 6.055 240 HE1 PHE 32 HE1 PHE 32 7.761 4.472 7.195 241 HE2 PHE 32 HE2 PHE 32 5.716 8.061 8.221 242 HZ PHE 32 HZ PHE 32 7.320 6.289 8.793 243 H THR 33 H THR 33 7.136 8.761 3.772 244 HA THR 33 HA THR 33 5.150 10.885 3.875 245 HB THR 33 HB THR 33 8.030 10.896 4.869 246 HG1 THR 33 HG1 THR 33 7.354 9.854 6.580 247 HG21 THR 33 HG21 THR 33 6.957 13.122 4.680 248 HG22 THR 33 HG22 THR 33 7.237 12.680 6.365 249 HG23 THR 33 HG23 THR 33 5.620 12.545 5.676 250 H PHE 34 H PHE 34 7.174 9.622 1.685 251 HA PHE 34 HA PHE 34 8.650 11.650 0.506 252 HB2 PHE 34 HB2 PHE 34 8.968 9.391 -0.197 253 HB3 PHE 34 HB1 PHE 34 7.285 9.223 -0.658 254 HD1 PHE 34 HD1 PHE 34 10.377 11.096 -1.531 255 HD2 PHE 34 HD2 PHE 34 6.680 9.483 -2.870 256 HE1 PHE 34 HE1 PHE 34 10.971 11.654 -3.848 257 HE2 PHE 34 HE2 PHE 34 7.268 10.039 -5.185 258 HZ PHE 34 HZ PHE 34 9.417 11.129 -5.678 259 H THR 35 H THR 35 8.211 13.297 -0.932 260 HA THR 35 HA THR 35 5.776 13.483 -2.360 261 HB THR 35 HB THR 35 4.998 14.234 -0.111 262 HG1 THR 35 HG1 THR 35 4.026 16.096 -0.818 263 HG21 THR 35 HG21 THR 35 7.069 15.207 0.732 264 HG22 THR 35 HG22 THR 35 5.773 16.404 0.781 265 HG23 THR 35 HG23 THR 35 6.995 16.473 -0.491 Start of MODEL 19 1 H1 ASP 1 HT1 ASP 1 7.481 -13.195 2.461 2 H2 ASP 1 HT2 ASP 1 6.113 -12.193 2.510 3 H3 ASP 1 HT3 ASP 1 7.530 -11.722 3.273 4 HA ASP 1 HA ASP 1 8.660 -11.467 1.210 5 HB2 ASP 1 HB2 ASP 1 7.427 -13.204 -0.058 6 HB3 ASP 1 HB1 ASP 1 5.972 -12.222 0.033 7 H CYS 2 H CYS 2 8.740 -9.303 0.621 8 HA CYS 2 HA CYS 2 6.434 -7.778 1.469 9 HB2 CYS 2 HB2 CYS 2 7.995 -5.936 1.522 10 HB3 CYS 2 HB1 CYS 2 8.308 -7.160 2.738 11 H ARG 3 H ARG 3 6.016 -5.966 0.337 12 HA ARG 3 HA ARG 3 5.984 -6.469 -2.513 13 HB2 ARG 3 HB2 ARG 3 4.014 -5.686 -1.068 14 HB3 ARG 3 HB1 ARG 3 4.800 -4.118 -1.068 15 HG2 ARG 3 HG2 ARG 3 3.169 -4.051 -2.746 16 HG3 ARG 3 HG1 ARG 3 4.733 -4.194 -3.554 17 HD2 ARG 3 HD2 ARG 3 3.059 -5.659 -4.583 18 HD3 ARG 3 HD1 ARG 3 4.364 -6.597 -3.862 19 HE ARG 3 HE ARG 3 2.555 -6.504 -1.883 20 HH11 ARG 3 HH11 ARG 3 2.117 -7.334 -5.292 21 HH12 ARG 3 HH12 ARG 3 0.934 -8.518 -4.978 22 HH21 ARG 3 HH21 ARG 3 0.968 -8.107 -1.470 23 HH22 ARG 3 HH22 ARG 3 0.254 -8.979 -2.759 24 H TYR 4 H TYR 4 7.331 -5.427 -3.961 25 HA TYR 4 HA TYR 4 9.176 -3.527 -2.957 26 HB2 TYR 4 HB2 TYR 4 8.798 -4.898 -5.602 27 HB3 TYR 4 HB1 TYR 4 10.073 -3.757 -5.244 28 HD1 TYR 4 HD1 TYR 4 9.767 -6.959 -5.897 29 HD2 TYR 4 HD2 TYR 4 11.015 -4.605 -2.542 30 HE1 TYR 4 HE1 TYR 4 11.143 -8.817 -5.078 31 HE2 TYR 4 HE2 TYR 4 12.359 -6.414 -1.759 32 HH TYR 4 HH TYR 4 12.354 -8.941 -1.992 33 H MET 5 H MET 5 9.541 -2.031 -5.307 34 HA MET 5 HA MET 5 7.621 -0.030 -4.686 35 HB2 MET 5 HB2 MET 5 10.121 0.265 -5.364 36 HB3 MET 5 HB1 MET 5 9.525 0.126 -7.002 37 HG2 MET 5 HG2 MET 5 8.020 2.013 -6.593 38 HG3 MET 5 HG1 MET 5 8.666 2.108 -4.955 39 HE1 MET 5 HE1 MET 5 9.413 4.498 -4.989 40 HE2 MET 5 HE2 MET 5 8.593 4.690 -6.546 41 HE3 MET 5 HE3 MET 5 10.245 5.287 -6.319 42 H PHE 6 H PHE 6 6.019 0.775 -5.783 43 HA PHE 6 HA PHE 6 4.322 1.038 -7.166 44 HB2 PHE 6 HB2 PHE 6 5.957 -0.494 -9.192 45 HB3 PHE 6 HB1 PHE 6 4.398 0.244 -9.551 46 HD1 PHE 6 HD1 PHE 6 7.910 0.839 -8.836 47 HD2 PHE 6 HD2 PHE 6 4.167 2.655 -9.668 48 HE1 PHE 6 HE1 PHE 6 9.049 2.940 -9.240 49 HE2 PHE 6 HE2 PHE 6 5.301 4.797 -10.099 50 HZ PHE 6 HZ PHE 6 7.749 4.952 -9.887 51 H GLY 7 H GLY 7 5.160 -1.735 -5.835 52 HA2 GLY 7 HA2 GLY 7 3.036 -3.373 -6.848 53 HA3 GLY 7 HA1 GLY 7 4.066 -3.718 -5.457 54 H ASP 8 H ASP 8 1.200 -3.905 -5.724 55 HA ASP 8 HA ASP 8 -0.189 -1.781 -4.504 56 HB2 ASP 8 HB2 ASP 8 -1.283 -3.332 -5.754 57 HB3 ASP 8 HB1 ASP 8 -0.809 -4.701 -4.735 58 H CYS 9 H CYS 9 -0.748 -1.347 -2.516 59 HA CYS 9 HA CYS 9 0.085 -3.132 -0.380 60 HB2 CYS 9 HB2 CYS 9 1.455 -1.484 0.694 61 HB3 CYS 9 HB1 CYS 9 1.881 -1.666 -1.024 62 H GLU 10 H GLU 10 -0.930 -2.688 1.605 63 HA GLU 10 HA GLU 10 -3.296 -0.946 1.422 64 HB2 GLU 10 HB2 GLU 10 -2.693 -3.310 3.198 65 HB3 GLU 10 HB1 GLU 10 -4.216 -2.432 3.113 66 HG2 GLU 10 HG2 GLU 10 -4.662 -3.231 0.944 67 HG3 GLU 10 HG1 GLU 10 -3.025 -3.857 0.763 68 H LYS 11 H LYS 11 -0.503 -2.025 3.243 69 HA LYS 11 HA LYS 11 -0.451 0.395 4.784 70 HB2 LYS 11 HB2 LYS 11 0.108 -1.142 6.798 71 HB3 LYS 11 HB1 LYS 11 -1.577 -0.903 6.371 72 HG2 LYS 11 HG2 LYS 11 -1.539 -3.046 5.143 73 HG3 LYS 11 HG1 LYS 11 0.126 -3.289 5.659 74 HD2 LYS 11 HD2 LYS 11 -0.501 -3.517 7.912 75 HD3 LYS 11 HD1 LYS 11 -2.103 -2.837 7.619 76 HE2 LYS 11 HE2 LYS 11 -2.242 -5.243 7.920 77 HE3 LYS 11 HE1 LYS 11 -2.694 -4.795 6.283 78 HZ1 LYS 11 HZ1 LYS 11 -1.330 -6.723 6.261 79 HZ2 LYS 11 HZ2 LYS 11 -0.131 -6.017 7.161 80 HZ3 LYS 11 HZ3 LYS 11 -0.426 -5.488 5.560 81 H ASP 12 H ASP 12 1.683 0.399 5.980 82 HA ASP 12 HA ASP 12 3.750 0.081 4.044 83 HB2 ASP 12 HB2 ASP 12 3.929 0.781 6.976 84 HB3 ASP 12 HB1 ASP 12 5.290 0.823 5.862 85 H GLU 13 H GLU 13 2.480 -1.912 6.345 86 HA GLU 13 HA GLU 13 4.654 -3.545 7.144 87 HB2 GLU 13 HB2 GLU 13 2.386 -3.404 8.204 88 HB3 GLU 13 HB1 GLU 13 1.783 -4.258 6.784 89 HG2 GLU 13 HG2 GLU 13 3.134 -6.175 7.337 90 HG3 GLU 13 HG1 GLU 13 3.767 -5.336 8.758 91 H ASP 14 H ASP 14 2.662 -3.350 4.364 92 HA ASP 14 HA ASP 14 3.104 -6.034 3.467 93 HB2 ASP 14 HB2 ASP 14 1.993 -3.722 1.866 94 HB3 ASP 14 HB1 ASP 14 1.828 -5.443 1.559 95 H CYS 15 H CYS 15 4.544 -2.934 3.114 96 HA CYS 15 HA CYS 15 6.067 -3.649 0.749 97 HB2 CYS 15 HB2 CYS 15 6.278 -1.172 2.465 98 HB3 CYS 15 HB1 CYS 15 6.878 -1.395 0.832 99 H CYS 16 H CYS 16 8.433 -3.441 0.824 100 HA CYS 16 HA CYS 16 9.627 -4.745 2.995 101 HB2 CYS 16 HB2 CYS 16 10.999 -3.103 0.893 102 HB3 CYS 16 HB1 CYS 16 11.657 -4.441 1.744 103 H LYS 17 H LYS 17 11.712 -3.671 3.880 104 HA LYS 17 HA LYS 17 10.800 -1.758 5.802 105 HB2 LYS 17 HB2 LYS 17 13.590 -2.654 5.190 106 HB3 LYS 17 HB1 LYS 17 13.074 -1.758 6.604 107 HG2 LYS 17 HG2 LYS 17 12.149 -4.496 5.854 108 HG3 LYS 17 HG1 LYS 17 13.442 -4.098 6.992 109 HD2 LYS 17 HD2 LYS 17 10.511 -3.326 7.247 110 HD3 LYS 17 HD1 LYS 17 11.306 -4.613 8.142 111 HE2 LYS 17 HE2 LYS 17 11.936 -1.654 8.335 112 HE3 LYS 17 HE1 LYS 17 11.055 -2.611 9.514 113 HZ1 LYS 17 HZ1 LYS 17 13.313 -2.325 10.219 114 HZ2 LYS 17 HZ2 LYS 17 13.921 -2.909 8.789 115 HZ3 LYS 17 HZ3 LYS 17 13.091 -3.950 9.834 116 H HIS 18 H HIS 18 13.121 -1.632 3.298 117 HA HIS 18 HA HIS 18 13.684 1.155 3.597 118 HB2 HIS 18 HB2 HIS 18 14.380 -0.750 1.370 119 HB3 HIS 18 HB1 HIS 18 14.840 0.948 1.344 120 HD1 HIS 18 HD1 HIS 18 15.971 -2.310 2.584 121 HD2 HIS 18 HD2 HIS 18 16.563 1.685 3.538 122 HE1 HIS 18 HE1 HIS 18 18.028 -2.233 4.034 123 H LEU 19 H LEU 19 10.908 -0.104 2.591 124 HA LEU 19 HA LEU 19 10.441 2.126 0.773 125 HB2 LEU 19 HB2 LEU 19 9.247 -0.634 0.694 126 HB3 LEU 19 HB1 LEU 19 8.524 0.727 -0.133 127 HG LEU 19 HG LEU 19 10.986 0.878 -1.155 128 HD11 LEU 19 HD11 LEU 19 11.857 -1.272 -1.684 129 HD12 LEU 19 HD12 LEU 19 10.597 -2.045 -0.738 130 HD13 LEU 19 HD13 LEU 19 11.829 -1.052 0.075 131 HD21 LEU 19 HD21 LEU 19 10.131 -0.323 -3.080 132 HD22 LEU 19 HD22 LEU 19 8.963 0.816 -2.391 133 HD23 LEU 19 HD23 LEU 19 8.793 -0.926 -2.097 134 H GLY 20 H GLY 20 7.962 2.448 0.621 135 HA2 GLY 20 HA2 GLY 20 6.635 2.224 3.177 136 HA3 GLY 20 HA1 GLY 20 6.978 3.857 2.591 137 H CYS 21 H CYS 21 4.418 2.670 2.927 138 HA CYS 21 HA CYS 21 3.513 2.034 0.231 139 HB2 CYS 21 HB2 CYS 21 2.778 0.558 1.988 140 HB3 CYS 21 HB1 CYS 21 2.203 1.908 2.949 141 H LYS 22 H LYS 22 2.899 3.722 -1.016 142 HA LYS 22 HA LYS 22 1.967 6.152 0.209 143 HB2 LYS 22 HB2 LYS 22 2.000 5.243 -2.665 144 HB3 LYS 22 HB1 LYS 22 1.286 6.760 -2.157 145 HG2 LYS 22 HG2 LYS 22 4.034 5.871 -1.815 146 HG3 LYS 22 HG1 LYS 22 3.529 7.049 -3.066 147 HD2 LYS 22 HD2 LYS 22 2.690 8.369 -0.950 148 HD3 LYS 22 HD1 LYS 22 3.797 7.328 -0.067 149 HE2 LYS 22 HE2 LYS 22 4.473 9.264 -2.280 150 HE3 LYS 22 HE1 LYS 22 4.887 9.417 -0.579 151 HZ1 LYS 22 HZ1 LYS 22 6.310 7.399 -0.867 152 HZ2 LYS 22 HZ2 LYS 22 6.779 8.708 -1.802 153 HZ3 LYS 22 HZ3 LYS 22 5.943 7.457 -2.524 154 H ARG 23 H ARG 23 0.128 6.207 1.028 155 HA ARG 23 HA ARG 23 -1.714 4.078 0.525 156 HB2 ARG 23 HB2 ARG 23 -2.166 6.473 2.324 157 HB3 ARG 23 HB1 ARG 23 -3.093 4.986 2.320 158 HG2 ARG 23 HG2 ARG 23 -1.757 4.650 4.176 159 HG3 ARG 23 HG1 ARG 23 -0.754 3.917 2.918 160 HD2 ARG 23 HD2 ARG 23 0.542 5.984 2.729 161 HD3 ARG 23 HD1 ARG 23 -0.467 6.734 3.964 162 HE ARG 23 HE ARG 23 1.078 4.330 4.564 163 HH11 ARG 23 HH11 ARG 23 0.541 7.807 5.064 164 HH12 ARG 23 HH12 ARG 23 1.638 7.923 6.343 165 HH21 ARG 23 HH21 ARG 23 2.616 4.527 6.309 166 HH22 ARG 23 HH22 ARG 23 2.814 6.033 7.105 167 H LYS 24 H LYS 24 -1.048 6.981 -0.815 168 HA LYS 24 HA LYS 24 -3.837 7.554 -1.514 169 HB2 LYS 24 HB2 LYS 24 -2.351 9.416 -0.826 170 HB3 LYS 24 HB1 LYS 24 -1.338 9.089 -2.225 171 HG2 LYS 24 HG2 LYS 24 -3.115 9.696 -3.711 172 HG3 LYS 24 HG1 LYS 24 -4.231 9.877 -2.356 173 HD2 LYS 24 HD2 LYS 24 -2.815 11.664 -1.455 174 HD3 LYS 24 HD1 LYS 24 -1.751 11.506 -2.853 175 HE2 LYS 24 HE2 LYS 24 -3.531 12.134 -4.337 176 HE3 LYS 24 HE1 LYS 24 -4.682 12.144 -3.004 177 HZ1 LYS 24 HZ1 LYS 24 -2.347 13.963 -3.255 178 HZ2 LYS 24 HZ2 LYS 24 -3.508 13.985 -2.032 179 HZ3 LYS 24 HZ3 LYS 24 -3.947 14.350 -3.614 180 H MET 25 H MET 25 -1.024 6.124 -2.668 181 HA MET 25 HA MET 25 -2.090 6.097 -5.392 182 HB2 MET 25 HB2 MET 25 0.733 5.833 -4.401 183 HB3 MET 25 HB1 MET 25 0.242 5.559 -6.051 184 HG2 MET 25 HG2 MET 25 -0.042 8.150 -4.547 185 HG3 MET 25 HG1 MET 25 1.173 7.786 -5.770 186 HE1 MET 25 HE1 MET 25 0.607 7.408 -8.354 187 HE2 MET 25 HE2 MET 25 -1.026 7.485 -9.013 188 HE3 MET 25 HE3 MET 25 -0.572 6.155 -7.951 189 H LYS 26 H LYS 26 -1.702 4.263 -2.670 190 HA LYS 26 HA LYS 26 -2.010 2.181 -2.090 191 HB2 LYS 26 HB2 LYS 26 -3.256 1.932 -4.834 192 HB3 LYS 26 HB1 LYS 26 -3.294 0.654 -3.642 193 HG2 LYS 26 HG2 LYS 26 -5.412 1.831 -3.556 194 HG3 LYS 26 HG1 LYS 26 -4.478 2.173 -2.092 195 HD2 LYS 26 HD2 LYS 26 -3.756 4.259 -2.990 196 HD3 LYS 26 HD1 LYS 26 -4.602 3.974 -4.487 197 HE2 LYS 26 HE2 LYS 26 -5.935 5.484 -3.094 198 HE3 LYS 26 HE1 LYS 26 -6.768 3.946 -3.281 199 HZ1 LYS 26 HZ1 LYS 26 -5.165 4.747 -0.901 200 HZ2 LYS 26 HZ2 LYS 26 -6.039 3.322 -1.041 201 HZ3 LYS 26 HZ3 LYS 26 -6.829 4.806 -1.002 202 H TYR 27 H TYR 27 0.388 2.950 -3.270 203 HA TYR 27 HA TYR 27 1.388 0.247 -3.708 204 HB2 TYR 27 HB2 TYR 27 2.792 0.650 -5.600 205 HB3 TYR 27 HB1 TYR 27 1.139 1.004 -6.014 206 HD1 TYR 27 HD1 TYR 27 4.434 2.519 -5.200 207 HD2 TYR 27 HD2 TYR 27 0.610 3.174 -6.921 208 HE1 TYR 27 HE1 TYR 27 5.233 4.641 -6.130 209 HE2 TYR 27 HE2 TYR 27 1.405 5.306 -7.848 210 HH TYR 27 HH TYR 27 3.204 7.004 -7.267 211 H CYS 28 H CYS 28 3.599 -0.049 -3.604 212 HA CYS 28 HA CYS 28 4.668 1.466 -1.392 213 HB2 CYS 28 HB2 CYS 28 5.941 -0.857 -2.866 214 HB3 CYS 28 HB1 CYS 28 6.444 -0.191 -1.325 215 H ALA 29 H ALA 29 6.145 2.933 -1.475 216 HA ALA 29 HA ALA 29 7.721 3.350 -3.906 217 HB1 ALA 29 HB1 ALA 29 6.565 5.438 -2.043 218 HB2 ALA 29 HB2 ALA 29 6.001 5.089 -3.675 219 HB3 ALA 29 HB3 ALA 29 7.612 5.759 -3.429 220 H TRP 30 H TRP 30 9.627 5.119 -2.798 221 HA TRP 30 HA TRP 30 10.883 3.228 -1.060 222 HB2 TRP 30 HB2 TRP 30 11.910 5.824 -2.173 223 HB3 TRP 30 HB1 TRP 30 12.837 4.828 -1.063 224 HD1 TRP 30 HD TRP 30 12.085 5.206 -4.657 225 HE1 TRP 30 HE1 TRP 30 13.075 3.215 -5.968 226 HE3 TRP 30 HE3 TRP 30 13.151 2.306 -0.808 227 HZ2 TRP 30 HZ2 TRP 30 14.187 0.687 -5.385 228 HZ3 TRP 30 HZ3 TRP 30 14.208 0.038 -1.168 229 HH2 TRP 30 HH TRP 30 14.703 -0.728 -3.435 230 H ASP 31 H ASP 31 8.695 5.461 -0.365 231 HA ASP 31 HA ASP 31 9.048 5.318 2.343 232 HB2 ASP 31 HB2 ASP 31 9.461 7.633 2.925 233 HB3 ASP 31 HB1 ASP 31 10.764 7.089 1.875 234 H PHE 32 H PHE 32 7.380 6.609 3.275 235 HA PHE 32 HA PHE 32 4.977 6.317 1.599 236 HB2 PHE 32 HB2 PHE 32 3.765 6.115 3.803 237 HB3 PHE 32 HB1 PHE 32 4.869 4.814 3.385 238 HD1 PHE 32 HD1 PHE 32 6.460 4.126 4.918 239 HD2 PHE 32 HD2 PHE 32 4.708 7.979 5.385 240 HE1 PHE 32 HE1 PHE 32 7.591 4.376 7.078 241 HE2 PHE 32 HE2 PHE 32 5.841 8.227 7.552 242 HZ PHE 32 HZ PHE 32 7.283 6.422 8.397 243 H THR 33 H THR 33 6.752 8.891 2.439 244 HA THR 33 HA THR 33 4.647 10.455 3.616 245 HB THR 33 HB THR 33 7.430 11.267 2.741 246 HG1 THR 33 HG1 THR 33 6.368 10.285 5.186 247 HG21 THR 33 HG21 THR 33 5.879 13.153 3.156 248 HG22 THR 33 HG22 THR 33 7.138 13.066 4.395 249 HG23 THR 33 HG23 THR 33 5.512 12.473 4.743 250 H PHE 34 H PHE 34 3.354 11.900 2.521 251 HA PHE 34 HA PHE 34 2.868 11.690 -0.205 252 HB2 PHE 34 HB2 PHE 34 2.317 14.113 1.527 253 HB3 PHE 34 HB1 PHE 34 1.639 13.840 -0.063 254 HD1 PHE 34 HD1 PHE 34 0.414 11.420 -0.217 255 HD2 PHE 34 HD2 PHE 34 0.958 13.745 3.290 256 HE1 PHE 34 HE1 PHE 34 -1.544 10.332 0.807 257 HE2 PHE 34 HE2 PHE 34 -0.986 12.663 4.323 258 HZ PHE 34 HZ PHE 34 -2.242 10.951 3.079 259 H THR 35 H THR 35 4.566 14.306 1.425 260 HA THR 35 HA THR 35 5.754 15.069 -1.146 261 HB THR 35 HB THR 35 5.571 16.692 1.397 262 HG1 THR 35 HG1 THR 35 3.856 16.397 -0.845 263 HG21 THR 35 HG21 THR 35 7.359 17.388 -0.156 264 HG22 THR 35 HG22 THR 35 6.066 18.586 -0.099 265 HG23 THR 35 HG23 THR 35 6.181 17.478 -1.466 Start of MODEL 20 1 H1 ASP 1 HT1 ASP 1 5.471 -12.497 0.409 2 H2 ASP 1 HT2 ASP 1 5.989 -12.290 1.974 3 H3 ASP 1 HT3 ASP 1 6.644 -13.534 1.030 4 HA ASP 1 HA ASP 1 8.160 -11.628 1.213 5 HB2 ASP 1 HB2 ASP 1 8.610 -11.341 -1.161 6 HB3 ASP 1 HB1 ASP 1 8.082 -12.994 -0.905 7 H CYS 2 H CYS 2 8.529 -9.324 0.626 8 HA CYS 2 HA CYS 2 6.113 -7.791 1.113 9 HB2 CYS 2 HB2 CYS 2 7.712 -5.956 1.321 10 HB3 CYS 2 HB1 CYS 2 7.892 -7.218 2.525 11 H ARG 3 H ARG 3 5.884 -5.831 0.039 12 HA ARG 3 HA ARG 3 6.124 -6.243 -2.839 13 HB2 ARG 3 HB2 ARG 3 4.637 -4.063 -1.375 14 HB3 ARG 3 HB1 ARG 3 4.432 -4.549 -3.056 15 HG2 ARG 3 HG2 ARG 3 3.676 -6.098 -0.593 16 HG3 ARG 3 HG1 ARG 3 2.592 -5.376 -1.782 17 HD2 ARG 3 HD2 ARG 3 3.321 -6.933 -3.465 18 HD3 ARG 3 HD1 ARG 3 4.585 -7.545 -2.399 19 HE ARG 3 HE ARG 3 1.819 -7.740 -1.573 20 HH11 ARG 3 HH11 ARG 3 4.703 -9.344 -2.822 21 HH12 ARG 3 HH12 ARG 3 4.343 -10.888 -2.234 22 HH21 ARG 3 HH21 ARG 3 1.245 -9.893 -0.750 23 HH22 ARG 3 HH22 ARG 3 2.242 -11.232 -1.086 24 H TYR 4 H TYR 4 7.477 -5.078 -4.088 25 HA TYR 4 HA TYR 4 9.181 -3.232 -2.814 26 HB2 TYR 4 HB2 TYR 4 8.995 -4.346 -5.590 27 HB3 TYR 4 HB1 TYR 4 10.166 -3.176 -5.089 28 HD1 TYR 4 HD1 TYR 4 9.739 -6.572 -5.594 29 HD2 TYR 4 HD2 TYR 4 11.451 -3.865 -2.774 30 HE1 TYR 4 HE1 TYR 4 11.255 -8.338 -4.795 31 HE2 TYR 4 HE2 TYR 4 12.941 -5.593 -1.998 32 HH TYR 4 HH TYR 4 13.032 -8.021 -1.934 33 H MET 5 H MET 5 9.642 -1.480 -4.806 34 HA MET 5 HA MET 5 7.547 0.394 -4.405 35 HB2 MET 5 HB2 MET 5 10.080 0.802 -5.055 36 HB3 MET 5 HB1 MET 5 9.467 0.652 -6.695 37 HG2 MET 5 HG2 MET 5 7.855 2.451 -6.229 38 HG3 MET 5 HG1 MET 5 8.570 2.611 -4.625 39 HE1 MET 5 HE1 MET 5 9.325 5.020 -4.662 40 HE2 MET 5 HE2 MET 5 8.302 5.161 -6.102 41 HE3 MET 5 HE3 MET 5 9.937 5.851 -6.090 42 H PHE 6 H PHE 6 5.829 0.856 -5.559 43 HA PHE 6 HA PHE 6 4.227 0.876 -7.111 44 HB2 PHE 6 HB2 PHE 6 6.079 -0.682 -8.949 45 HB3 PHE 6 HB1 PHE 6 4.524 -0.004 -9.423 46 HD1 PHE 6 HD1 PHE 6 4.238 2.470 -9.463 47 HD2 PHE 6 HD2 PHE 6 8.022 0.643 -8.839 48 HE1 PHE 6 HE1 PHE 6 5.354 4.594 -9.993 49 HE2 PHE 6 HE2 PHE 6 9.143 2.745 -9.353 50 HZ PHE 6 HZ PHE 6 7.809 4.738 -9.941 51 H GLY 7 H GLY 7 5.195 -1.654 -5.400 52 HA2 GLY 7 HA2 GLY 7 3.227 -3.561 -6.363 53 HA3 GLY 7 HA1 GLY 7 4.238 -3.729 -4.931 54 H ASP 8 H ASP 8 1.349 -4.078 -5.243 55 HA ASP 8 HA ASP 8 -0.074 -1.841 -4.213 56 HB2 ASP 8 HB2 ASP 8 -1.163 -3.440 -5.439 57 HB3 ASP 8 HB1 ASP 8 -0.766 -4.760 -4.332 58 H CYS 9 H CYS 9 -0.798 -1.357 -2.231 59 HA CYS 9 HA CYS 9 0.007 -3.056 -0.024 60 HB2 CYS 9 HB2 CYS 9 1.396 -1.386 1.005 61 HB3 CYS 9 HB1 CYS 9 1.867 -1.686 -0.684 62 H GLU 10 H GLU 10 -1.024 -2.519 1.942 63 HA GLU 10 HA GLU 10 -3.171 -0.522 1.736 64 HB2 GLU 10 HB2 GLU 10 -2.928 -2.903 3.558 65 HB3 GLU 10 HB1 GLU 10 -4.298 -1.820 3.447 66 HG2 GLU 10 HG2 GLU 10 -4.833 -2.610 1.253 67 HG3 GLU 10 HG1 GLU 10 -3.358 -3.574 1.195 68 H LYS 11 H LYS 11 -0.526 -1.946 3.601 69 HA LYS 11 HA LYS 11 -0.270 0.537 5.034 70 HB2 LYS 11 HB2 LYS 11 0.215 -0.668 7.145 71 HB3 LYS 11 HB1 LYS 11 -1.452 -0.826 6.642 72 HG2 LYS 11 HG2 LYS 11 -0.978 -3.094 5.827 73 HG3 LYS 11 HG1 LYS 11 0.705 -2.910 6.330 74 HD2 LYS 11 HD2 LYS 11 0.025 -2.612 8.624 75 HD3 LYS 11 HD1 LYS 11 -1.677 -2.711 8.175 76 HE2 LYS 11 HE2 LYS 11 0.377 -4.920 7.926 77 HE3 LYS 11 HE1 LYS 11 -0.856 -4.804 9.172 78 HZ1 LYS 11 HZ1 LYS 11 -1.563 -6.315 7.490 79 HZ2 LYS 11 HZ2 LYS 11 -1.282 -5.231 6.275 80 HZ3 LYS 11 HZ3 LYS 11 -2.538 -4.947 7.374 81 H ASP 12 H ASP 12 1.924 0.237 6.356 82 HA ASP 12 HA ASP 12 3.819 0.052 4.211 83 HB2 ASP 12 HB2 ASP 12 4.351 0.493 7.147 84 HB3 ASP 12 HB1 ASP 12 5.521 0.703 5.852 85 H GLU 13 H GLU 13 2.645 -2.117 6.466 86 HA GLU 13 HA GLU 13 4.802 -3.884 6.936 87 HB2 GLU 13 HB2 GLU 13 2.511 -3.949 8.030 88 HB3 GLU 13 HB1 GLU 13 1.958 -4.577 6.472 89 HG2 GLU 13 HG2 GLU 13 2.254 -6.360 8.140 90 HG3 GLU 13 HG1 GLU 13 3.260 -6.561 6.709 91 H ASP 14 H ASP 14 2.490 -3.504 4.361 92 HA ASP 14 HA ASP 14 2.944 -5.926 3.005 93 HB2 ASP 14 HB2 ASP 14 1.979 -3.278 1.899 94 HB3 ASP 14 HB1 ASP 14 1.945 -4.829 1.073 95 H CYS 15 H CYS 15 4.555 -2.881 2.988 96 HA CYS 15 HA CYS 15 6.100 -3.481 0.619 97 HB2 CYS 15 HB2 CYS 15 6.392 -1.171 2.506 98 HB3 CYS 15 HB1 CYS 15 6.928 -1.281 0.841 99 H CYS 16 H CYS 16 8.377 -3.496 0.681 100 HA CYS 16 HA CYS 16 9.591 -4.914 2.749 101 HB2 CYS 16 HB2 CYS 16 10.921 -3.283 0.599 102 HB3 CYS 16 HB1 CYS 16 11.608 -4.595 1.470 103 H LYS 17 H LYS 17 11.884 -3.943 3.478 104 HA LYS 17 HA LYS 17 11.156 -2.226 5.650 105 HB2 LYS 17 HB2 LYS 17 13.928 -2.910 4.746 106 HB3 LYS 17 HB1 LYS 17 13.440 -2.328 6.317 107 HG2 LYS 17 HG2 LYS 17 12.771 -5.013 5.140 108 HG3 LYS 17 HG1 LYS 17 14.046 -4.655 6.288 109 HD2 LYS 17 HD2 LYS 17 12.307 -5.555 7.625 110 HD3 LYS 17 HD1 LYS 17 12.110 -3.816 7.817 111 HE2 LYS 17 HE2 LYS 17 10.304 -3.855 6.114 112 HE3 LYS 17 HE1 LYS 17 10.545 -5.583 5.931 113 HZ1 LYS 17 HZ1 LYS 17 9.744 -4.276 8.457 114 HZ2 LYS 17 HZ2 LYS 17 9.825 -5.932 8.155 115 HZ3 LYS 17 HZ3 LYS 17 8.678 -4.983 7.367 116 H HIS 18 H HIS 18 13.296 -1.777 3.005 117 HA HIS 18 HA HIS 18 13.825 0.995 3.575 118 HB2 HIS 18 HB2 HIS 18 14.403 -0.619 1.080 119 HB3 HIS 18 HB1 HIS 18 14.927 1.040 1.310 120 HD1 HIS 18 HD1 HIS 18 17.276 1.228 2.185 121 HD2 HIS 18 HD2 HIS 18 15.494 -2.367 3.251 122 HE1 HIS 18 HE1 HIS 18 19.050 -0.112 3.369 123 H LEU 19 H LEU 19 10.976 -0.052 2.795 124 HA LEU 19 HA LEU 19 10.358 2.076 0.856 125 HB2 LEU 19 HB2 LEU 19 9.152 -0.691 1.037 126 HB3 LEU 19 HB1 LEU 19 8.616 0.582 -0.030 127 HG LEU 19 HG LEU 19 11.399 -0.578 -0.210 128 HD11 LEU 19 HD11 LEU 19 8.957 -1.287 -1.789 129 HD12 LEU 19 HD12 LEU 19 9.685 -2.324 -0.562 130 HD13 LEU 19 HD13 LEU 19 10.594 -1.887 -2.027 131 HD21 LEU 19 HD21 LEU 19 9.678 0.973 -2.118 132 HD22 LEU 19 HD22 LEU 19 11.270 0.294 -2.456 133 HD23 LEU 19 HD23 LEU 19 11.102 1.572 -1.256 134 H GLY 20 H GLY 20 7.902 2.370 0.877 135 HA2 GLY 20 HA2 GLY 20 6.629 1.960 3.445 136 HA3 GLY 20 HA1 GLY 20 6.896 3.638 2.949 137 H CYS 21 H CYS 21 4.333 2.782 3.232 138 HA CYS 21 HA CYS 21 3.463 2.035 0.526 139 HB2 CYS 21 HB2 CYS 21 2.595 0.638 2.292 140 HB3 CYS 21 HB1 CYS 21 1.986 2.041 3.157 141 H LYS 22 H LYS 22 2.543 3.452 -0.824 142 HA LYS 22 HA LYS 22 1.699 5.979 0.289 143 HB2 LYS 22 HB2 LYS 22 2.607 5.199 -2.408 144 HB3 LYS 22 HB1 LYS 22 1.356 6.434 -2.331 145 HG2 LYS 22 HG2 LYS 22 3.873 6.540 -0.755 146 HG3 LYS 22 HG1 LYS 22 3.723 7.275 -2.366 147 HD2 LYS 22 HD2 LYS 22 1.920 7.903 -0.014 148 HD3 LYS 22 HD1 LYS 22 3.356 8.856 -0.388 149 HE2 LYS 22 HE2 LYS 22 2.358 9.318 -2.633 150 HE3 LYS 22 HE1 LYS 22 0.908 8.455 -2.125 151 HZ1 LYS 22 HZ1 LYS 22 0.619 10.115 -0.344 152 HZ2 LYS 22 HZ2 LYS 22 0.652 10.863 -1.839 153 HZ3 LYS 22 HZ3 LYS 22 2.001 10.916 -0.866 154 H ARG 23 H ARG 23 -0.144 6.114 0.920 155 HA ARG 23 HA ARG 23 -2.174 4.276 0.276 156 HB2 ARG 23 HB2 ARG 23 -2.165 6.769 1.931 157 HB3 ARG 23 HB1 ARG 23 -3.625 5.843 1.657 158 HG2 ARG 23 HG2 ARG 23 -2.728 5.260 3.772 159 HG3 ARG 23 HG1 ARG 23 -2.509 3.888 2.676 160 HD2 ARG 23 HD2 ARG 23 -0.142 4.493 2.459 161 HD3 ARG 23 HD1 ARG 23 -0.410 5.877 3.521 162 HE ARG 23 HE ARG 23 -1.370 3.699 4.856 163 HH11 ARG 23 HH11 ARG 23 1.856 4.629 3.667 164 HH12 ARG 23 HH12 ARG 23 2.681 3.862 4.949 165 HH21 ARG 23 HH21 ARG 23 -0.169 2.682 6.614 166 HH22 ARG 23 HH22 ARG 23 1.552 2.801 6.601 167 H LYS 24 H LYS 24 -1.218 7.030 -1.243 168 HA LYS 24 HA LYS 24 -3.875 7.770 -2.228 169 HB2 LYS 24 HB2 LYS 24 -2.348 9.577 -1.675 170 HB3 LYS 24 HB1 LYS 24 -1.130 8.917 -2.752 171 HG2 LYS 24 HG2 LYS 24 -2.717 9.311 -4.647 172 HG3 LYS 24 HG1 LYS 24 -3.761 10.163 -3.509 173 HD2 LYS 24 HD2 LYS 24 -2.076 11.795 -3.079 174 HD3 LYS 24 HD1 LYS 24 -0.882 10.872 -3.995 175 HE2 LYS 24 HE2 LYS 24 -2.272 11.203 -6.018 176 HE3 LYS 24 HE1 LYS 24 -3.350 12.214 -5.055 177 HZ1 LYS 24 HZ1 LYS 24 -1.756 13.514 -6.316 178 HZ2 LYS 24 HZ2 LYS 24 -0.478 12.747 -5.545 179 HZ3 LYS 24 HZ3 LYS 24 -1.520 13.729 -4.659 180 H MET 25 H MET 25 -1.090 6.010 -3.076 181 HA MET 25 HA MET 25 -1.952 5.932 -5.871 182 HB2 MET 25 HB2 MET 25 0.809 5.246 -4.834 183 HB3 MET 25 HB1 MET 25 0.264 5.473 -6.462 184 HG2 MET 25 HG2 MET 25 0.497 7.631 -4.390 185 HG3 MET 25 HG1 MET 25 1.545 7.384 -5.781 186 HE1 MET 25 HE1 MET 25 0.681 7.680 -8.319 187 HE2 MET 25 HE2 MET 25 -0.930 8.258 -8.739 188 HE3 MET 25 HE3 MET 25 -0.726 6.655 -8.031 189 H LYS 26 H LYS 26 -1.786 4.185 -3.029 190 HA LYS 26 HA LYS 26 -2.137 2.082 -2.378 191 HB2 LYS 26 HB2 LYS 26 -3.112 1.551 -5.195 192 HB3 LYS 26 HB1 LYS 26 -3.389 0.537 -3.799 193 HG2 LYS 26 HG2 LYS 26 -4.508 3.284 -4.282 194 HG3 LYS 26 HG1 LYS 26 -5.393 1.759 -4.139 195 HD2 LYS 26 HD2 LYS 26 -4.619 1.555 -1.816 196 HD3 LYS 26 HD1 LYS 26 -3.765 3.087 -2.008 197 HE2 LYS 26 HE2 LYS 26 -5.924 4.198 -2.460 198 HE3 LYS 26 HE1 LYS 26 -6.747 2.668 -2.151 199 HZ1 LYS 26 HZ1 LYS 26 -6.743 4.132 -0.205 200 HZ2 LYS 26 HZ2 LYS 26 -5.071 4.147 -0.221 201 HZ3 LYS 26 HZ3 LYS 26 -5.887 2.706 0.113 202 H TYR 27 H TYR 27 0.323 2.834 -3.291 203 HA TYR 27 HA TYR 27 1.365 0.187 -3.657 204 HB2 TYR 27 HB2 TYR 27 2.820 0.529 -5.517 205 HB3 TYR 27 HB1 TYR 27 1.180 0.841 -6.006 206 HD1 TYR 27 HD1 TYR 27 4.273 2.655 -4.861 207 HD2 TYR 27 HD2 TYR 27 0.830 2.759 -7.364 208 HE1 TYR 27 HE1 TYR 27 5.116 4.680 -5.905 209 HE2 TYR 27 HE2 TYR 27 1.671 4.828 -8.398 210 HH TYR 27 HH TYR 27 3.236 6.625 -7.984 211 H CYS 28 H CYS 28 3.547 -0.035 -3.450 212 HA CYS 28 HA CYS 28 4.495 1.487 -1.228 213 HB2 CYS 28 HB2 CYS 28 5.848 -0.713 -2.779 214 HB3 CYS 28 HB1 CYS 28 6.393 -0.058 -1.238 215 H ALA 29 H ALA 29 5.970 2.949 -1.126 216 HA ALA 29 HA ALA 29 7.484 3.755 -3.497 217 HB1 ALA 29 HB1 ALA 29 7.284 6.086 -2.649 218 HB2 ALA 29 HB2 ALA 29 6.239 5.503 -1.350 219 HB3 ALA 29 HB3 ALA 29 5.710 5.380 -3.030 220 H TRP 30 H TRP 30 9.206 5.566 -2.009 221 HA TRP 30 HA TRP 30 10.681 3.486 -0.671 222 HB2 TRP 30 HB2 TRP 30 11.524 6.292 -1.403 223 HB3 TRP 30 HB1 TRP 30 12.530 5.190 -0.477 224 HD1 TRP 30 HD TRP 30 11.581 6.001 -3.986 225 HE1 TRP 30 HE1 TRP 30 12.675 4.293 -5.578 226 HE3 TRP 30 HE3 TRP 30 13.142 2.774 -0.593 227 HZ2 TRP 30 HZ2 TRP 30 14.045 1.802 -5.367 228 HZ3 TRP 30 HZ3 TRP 30 14.382 0.683 -1.272 229 HH2 TRP 30 HH TRP 30 14.807 0.239 -3.635 230 H ASP 31 H ASP 31 8.434 5.595 0.317 231 HA ASP 31 HA ASP 31 8.755 5.006 2.994 232 HB2 ASP 31 HB2 ASP 31 10.427 6.820 2.766 233 HB3 ASP 31 HB1 ASP 31 9.208 7.875 2.061 234 H PHE 32 H PHE 32 6.897 6.303 3.962 235 HA PHE 32 HA PHE 32 4.630 5.951 2.213 236 HB2 PHE 32 HB2 PHE 32 3.249 6.620 4.206 237 HB3 PHE 32 HB1 PHE 32 4.282 5.226 4.463 238 HD1 PHE 32 HD1 PHE 32 3.859 8.819 5.204 239 HD2 PHE 32 HD2 PHE 32 5.946 5.243 6.105 240 HE1 PHE 32 HE1 PHE 32 4.788 9.869 7.221 241 HE2 PHE 32 HE2 PHE 32 6.881 6.281 8.113 242 HZ PHE 32 HZ PHE 32 6.305 8.602 8.675 243 H THR 33 H THR 33 6.670 8.465 2.984 244 HA THR 33 HA THR 33 4.800 10.563 2.293 245 HB THR 33 HB THR 33 7.750 10.774 2.842 246 HG1 THR 33 HG1 THR 33 7.015 9.783 4.615 247 HG21 THR 33 HG21 THR 33 6.643 12.775 1.944 248 HG22 THR 33 HG22 THR 33 7.124 13.033 3.622 249 HG23 THR 33 HG23 THR 33 5.439 12.687 3.229 250 H PHE 34 H PHE 34 4.543 10.889 0.144 251 HA PHE 34 HA PHE 34 6.812 11.208 -1.587 252 HB2 PHE 34 HB2 PHE 34 6.292 8.740 -1.665 253 HB3 PHE 34 HB1 PHE 34 4.671 9.149 -2.192 254 HD1 PHE 34 HD1 PHE 34 4.209 9.606 -4.460 255 HD2 PHE 34 HD2 PHE 34 8.227 9.222 -3.133 256 HE1 PHE 34 HE1 PHE 34 4.968 9.505 -6.801 257 HE2 PHE 34 HE2 PHE 34 8.998 9.126 -5.465 258 HZ PHE 34 HZ PHE 34 7.369 9.268 -7.303 259 H THR 35 H THR 35 6.306 12.984 -2.712 260 HA THR 35 HA THR 35 3.495 13.799 -2.814 261 HB THR 35 HB THR 35 5.974 15.461 -3.308 262 HG1 THR 35 HG1 THR 35 6.042 15.132 -1.210 263 HG21 THR 35 HG21 THR 35 3.087 16.265 -2.865 264 HG22 THR 35 HG22 THR 35 3.936 16.326 -4.409 265 HG23 THR 35 HG23 THR 35 4.443 17.374 -3.083
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