NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
2276 | 1bmx | 4220 | cing | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H CYS 1 2H CYS 1 24.592 4.106 4.106 2 2H CYS 1 3H CYS 1 24.063 4.991 4.991 3 3H CYS 1 1H CYS 1 25.298 3.899 3.899 4 HA CYS 1 HA CYS 1 23.276 2.912 2.912 5 1HB CYS 1 1HB CYS 1 21.802 4.526 4.526 6 2HB CYS 1 2HB CYS 1 22.087 3.575 3.575 7 HG CYS 1 HG CYS 1 19.745 2.977 2.977 8 H SER 2 H SER 2 24.203 0.888 0.888 9 HA SER 2 HA SER 2 24.511 -0.903 -0.903 10 1HB SER 2 1HB SER 2 26.972 -1.194 -1.194 11 2HB SER 2 2HB SER 2 26.565 0.455 0.455 12 HG SER 2 HG SER 2 28.184 0.380 0.380 13 H ILE 3 H ILE 3 26.410 -1.046 -1.046 14 HA ILE 3 HA ILE 3 24.879 -3.440 -3.440 15 HB ILE 3 HB ILE 3 27.347 -3.135 -3.135 16 1HG1 ILE 3 2HG1 ILE 3 27.291 -3.760 -3.760 17 2HG1 ILE 3 1HG1 ILE 3 25.575 -3.405 -3.405 18 1HG2 ILE 3 1HG2 ILE 3 27.351 -0.659 -0.659 19 2HG2 ILE 3 2HG2 ILE 3 26.492 -1.001 -1.001 20 3HG2 ILE 3 3HG2 ILE 3 28.137 -1.634 -1.634 21 1HD1 ILE 3 3HD1 ILE 3 26.924 -5.570 -5.570 22 2HD1 ILE 3 1HD1 ILE 3 26.051 -5.864 -5.864 23 3HD1 ILE 3 2HD1 ILE 3 25.166 -5.289 -5.289 24 H LEU 4 H LEU 4 24.860 -0.001 -0.001 25 HA LEU 4 HA LEU 4 22.318 -0.197 -0.197 26 1HB LEU 4 1HB LEU 4 22.453 2.228 2.228 27 2HB LEU 4 2HB LEU 4 23.859 1.471 1.471 28 HG LEU 4 HG LEU 4 24.050 2.558 2.558 29 1HD1 LEU 4 2HD2 LEU 4 22.955 4.408 4.408 30 2HD1 LEU 4 3HD2 LEU 4 24.222 4.318 4.318 31 3HD1 LEU 4 1HD2 LEU 4 24.628 4.837 4.837 32 1HD2 LEU 4 2HD1 LEU 4 26.093 2.467 2.467 33 2HD2 LEU 4 3HD1 LEU 4 26.087 1.388 1.388 34 3HD2 LEU 4 1HD1 LEU 4 26.413 3.108 3.108 35 H ASP 5 H ASP 5 21.589 -1.404 -1.404 36 HA ASP 5 HA ASP 5 19.856 0.398 0.398 37 1HB ASP 5 1HB ASP 5 21.887 -0.575 -0.575 38 2HB ASP 5 2HB ASP 5 21.348 -2.196 -2.196 39 HD2 ASP 5 HD2 ASP 5 19.512 -2.324 -2.324 40 H ILE 6 H ILE 6 20.024 -3.098 -3.098 41 HA ILE 6 HA ILE 6 17.019 -3.297 -3.297 42 HB ILE 6 HB ILE 6 19.042 -5.538 -5.538 43 1HG1 ILE 6 2HG1 ILE 6 17.749 -4.571 -4.571 44 2HG1 ILE 6 1HG1 ILE 6 19.430 -4.372 -4.372 45 1HG2 ILE 6 3HG2 ILE 6 16.051 -5.536 -5.536 46 2HG2 ILE 6 1HG2 ILE 6 17.071 -6.993 -6.993 47 3HG2 ILE 6 2HG2 ILE 6 16.654 -6.052 -6.052 48 1HD1 ILE 6 3HD1 ILE 6 19.773 -6.867 -6.867 49 2HD1 ILE 6 1HD1 ILE 6 18.094 -7.076 -7.076 50 3HD1 ILE 6 2HD1 ILE 6 19.284 -6.221 -6.221 51 H ARG 7 H ARG 7 17.042 -1.827 -1.827 52 HA ARG 7 HA ARG 7 17.361 -2.498 -2.498 53 1HB ARG 7 1HB ARG 7 17.303 -0.184 -0.184 54 2HB ARG 7 2HB ARG 7 15.577 -0.318 -0.318 55 1HG ARG 7 1HG ARG 7 16.085 1.133 1.133 56 2HG ARG 7 2HG ARG 7 15.112 -0.203 -0.203 57 1HD ARG 7 1HD ARG 7 18.204 -0.129 -0.129 58 2HD ARG 7 2HD ARG 7 17.093 0.582 0.582 59 HE ARG 7 HE ARG 7 16.152 -2.127 -2.127 60 1HH1 ARG 7 2HH2 ARG 7 18.981 -0.697 -0.697 61 2HH1 ARG 7 1HH2 ARG 7 19.372 -2.237 -2.237 62 1HH2 ARG 7 1HH1 ARG 7 16.573 -3.785 -3.785 63 2HH2 ARG 7 2HH1 ARG 7 18.042 -3.924 -3.924 64 H GLN 8 H GLN 8 14.527 -3.098 -3.098 65 HA GLN 8 HA GLN 8 12.341 -4.036 -4.036 66 1HB GLN 8 1HB GLN 8 13.976 -5.371 -5.371 67 2HB GLN 8 2HB GLN 8 12.389 -5.894 -5.894 68 1HG GLN 8 1HG GLN 8 13.229 -6.439 -6.439 69 2HG GLN 8 2HG GLN 8 14.828 -5.833 -5.833 70 1HE2 GLN 8 2HE2 GLN 8 15.695 -8.886 -8.886 71 2HE2 GLN 8 1HE2 GLN 8 16.174 -7.138 -7.138 72 H GLY 9 H GLY 9 11.250 -2.134 -2.134 73 1HA GLY 9 1HA GLY 9 9.744 -2.320 -2.320 74 2HA GLY 9 2HA GLY 9 10.801 -0.926 -0.926 75 HA PRO 10 HA PRO 10 7.611 -0.109 -0.109 76 1HB PRO 10 1HB PRO 10 5.216 -1.776 -1.776 77 2HB PRO 10 2HB PRO 10 5.844 -1.518 -1.518 78 1HG PRO 10 1HG PRO 10 6.300 -3.898 -3.898 79 2HG PRO 10 2HG PRO 10 7.623 -3.141 -3.141 80 1HD PRO 10 1HD PRO 10 7.161 -3.036 -3.036 81 2HD PRO 10 2HD PRO 10 8.656 -3.436 -3.436 82 H LYS 11 H LYS 11 6.120 1.501 1.501 83 HA LYS 11 HA LYS 11 4.970 2.643 2.643 84 1HB LYS 11 1HB LYS 11 6.950 4.019 4.019 85 2HB LYS 11 2HB LYS 11 6.052 4.870 4.870 86 1HG LYS 11 1HG LYS 11 7.102 3.509 3.509 87 2HG LYS 11 2HG LYS 11 7.908 2.497 2.497 88 1HD LYS 11 1HD LYS 11 9.120 4.668 4.668 89 2HD LYS 11 2HD LYS 11 8.453 5.461 5.461 90 1HE LYS 11 1HE LYS 11 10.660 4.824 4.824 91 2HE LYS 11 2HE LYS 11 9.606 3.661 3.661 92 1HZ LYS 11 1HZ LYS 11 10.099 2.044 2.044 93 2HZ LYS 11 2HZ LYS 11 11.096 3.142 3.142 94 3HZ LYS 11 3HZ LYS 11 11.488 2.481 2.481 95 H GLU 12 H GLU 12 5.200 4.058 4.058 96 HA GLU 12 HA GLU 12 2.432 4.995 4.995 97 1HB GLU 12 2HB GLU 12 4.540 4.591 4.591 98 2HB GLU 12 1HB GLU 12 2.921 5.034 5.034 99 1HG GLU 12 1HG GLU 12 4.455 6.711 6.711 100 2HG GLU 12 2HG GLU 12 4.676 6.938 6.938 101 HE2 GLU 12 HE2 GLU 12 2.159 9.165 9.165 102 HA PRO 13 HA PRO 13 0.788 0.892 0.892 103 1HB PRO 13 1HB PRO 13 2.823 -0.919 -0.919 104 2HB PRO 13 2HB PRO 13 1.986 -1.200 -1.200 105 1HG PRO 13 1HG PRO 13 4.572 -0.401 -0.401 106 2HG PRO 13 2HG PRO 13 3.408 0.425 0.425 107 1HD PRO 13 1HD PRO 13 4.437 1.343 1.343 108 2HD PRO 13 2HD PRO 13 4.379 2.300 2.300 109 H PHE 14 H PHE 14 2.434 0.952 0.952 110 HA PHE 14 HA PHE 14 0.476 -0.936 -0.936 111 1HB PHE 14 1HB PHE 14 3.056 -1.149 -1.149 112 2HB PHE 14 2HB PHE 14 3.139 0.307 0.307 113 HD1 PHE 14 HD1 PHE 14 1.075 -2.924 -2.924 114 HD2 PHE 14 HD2 PHE 14 3.923 -0.331 -0.331 115 HE1 PHE 14 HE1 PHE 14 1.139 -4.423 -4.423 116 HE2 PHE 14 HE2 PHE 14 3.994 -1.856 -1.856 117 HZ PHE 14 HZ PHE 14 2.603 -3.901 -3.901 118 H ARG 15 H ARG 15 1.308 2.480 2.480 119 HA ARG 15 HA ARG 15 -0.893 2.650 2.650 120 1HB ARG 15 1HB ARG 15 1.141 4.814 4.814 121 2HB ARG 15 2HB ARG 15 0.049 4.952 4.952 122 1HG ARG 15 1HG ARG 15 2.510 3.091 3.091 123 2HG ARG 15 2HG ARG 15 2.390 4.604 4.604 124 1HD ARG 15 1HD ARG 15 2.270 2.977 2.977 125 2HD ARG 15 2HD ARG 15 0.613 3.590 3.590 126 HE ARG 15 HE ARG 15 0.602 1.342 1.342 127 1HH1 ARG 15 2HH2 ARG 15 1.342 1.722 1.722 128 2HH1 ARG 15 1HH2 ARG 15 0.806 0.013 0.013 129 1HH2 ARG 15 1HH1 ARG 15 0.077 -0.557 -0.557 130 2HH2 ARG 15 2HH1 ARG 15 0.127 -1.224 -1.224 131 H ASP 16 H ASP 16 -0.557 3.451 3.451 132 HA ASP 16 HA ASP 16 -3.353 4.462 4.462 133 1HB ASP 16 1HB ASP 16 -1.585 3.497 3.497 134 2HB ASP 16 2HB ASP 16 -3.217 4.104 4.104 135 HD1 ASP 16 HD2 ASP 16 -0.138 6.626 6.626 136 H TYR 17 H TYR 17 -2.069 1.539 1.539 137 HA TYR 17 HA TYR 17 -4.380 -0.116 -0.116 138 1HB TYR 17 1HB TYR 17 -2.533 -1.541 -1.541 139 2HB TYR 17 2HB TYR 17 -1.585 -0.855 -0.855 140 HD1 TYR 17 HD2 TYR 17 -4.706 -2.993 -2.993 141 HD2 TYR 17 HD1 TYR 17 -1.201 -2.046 -2.046 142 HE1 TYR 17 HE2 TYR 17 -5.333 -4.676 -4.676 143 HE2 TYR 17 HE1 TYR 17 -1.837 -3.727 -3.727 144 HH TYR 17 HH TYR 17 -4.956 -5.350 -5.350 145 H VAL 18 H VAL 18 -2.431 0.460 0.460 146 HA VAL 18 HA VAL 18 -4.351 -0.156 -0.156 147 HB VAL 18 HB VAL 18 -1.964 0.928 0.928 148 1HG1 VAL 18 2HG1 VAL 18 -2.747 3.202 3.202 149 2HG1 VAL 18 3HG1 VAL 18 -3.384 3.531 3.531 150 3HG1 VAL 18 1HG1 VAL 18 -1.625 3.204 3.204 151 1HG2 VAL 18 1HG2 VAL 18 -3.309 0.127 0.127 152 2HG2 VAL 18 2HG2 VAL 18 -2.311 1.574 1.574 153 3HG2 VAL 18 3HG2 VAL 18 -4.059 1.743 1.743 154 H ASP 19 H ASP 19 -4.539 2.878 2.878 155 HA ASP 19 HA ASP 19 -6.325 4.020 4.020 156 1HB ASP 19 2HB ASP 19 -4.684 5.217 5.217 157 2HB ASP 19 1HB ASP 19 -5.997 5.027 5.027 158 HD1 ASP 19 HD2 ASP 19 -6.260 7.677 7.677 159 H ARG 20 H ARG 20 -6.766 2.576 2.576 160 HA ARG 20 HA ARG 20 -9.604 2.523 2.523 161 1HB ARG 20 1HB ARG 20 -7.623 2.750 2.750 162 2HB ARG 20 2HB ARG 20 -6.885 1.333 1.333 163 1HG ARG 20 1HG ARG 20 -8.399 -0.192 -0.192 164 2HG ARG 20 2HG ARG 20 -9.681 0.986 0.986 165 1HD ARG 20 1HD ARG 20 -8.707 0.377 0.377 166 2HD ARG 20 2HD ARG 20 -8.598 2.115 2.115 167 HE ARG 20 HE ARG 20 -6.075 1.395 1.395 168 1HH1 ARG 20 2HH2 ARG 20 -7.725 0.614 0.614 169 2HH1 ARG 20 1HH2 ARG 20 -6.154 0.628 0.628 170 1HH2 ARG 20 1HH1 ARG 20 -4.384 1.382 1.382 171 2HH2 ARG 20 2HH1 ARG 20 -4.329 1.022 1.022 172 H PHE 21 H PHE 21 -7.143 0.144 0.144 173 HA PHE 21 HA PHE 21 -8.948 -1.881 -1.881 174 1HB PHE 21 2HB PHE 21 -6.254 -1.774 -1.774 175 2HB PHE 21 1HB PHE 21 -6.487 -1.077 -1.077 176 HD1 PHE 21 HD1 PHE 21 -7.656 -4.107 -4.107 177 HD2 PHE 21 HD2 PHE 21 -6.382 -2.585 -2.585 178 HE1 PHE 21 HE1 PHE 21 -7.689 -6.388 -6.388 179 HE2 PHE 21 HE2 PHE 21 -6.410 -4.875 -4.875 180 HZ PHE 21 HZ PHE 21 -7.058 -6.776 -6.776 181 H TYR 22 H TYR 22 -7.772 0.925 0.925 182 HA TYR 22 HA TYR 22 -9.441 0.421 0.421 183 1HB TYR 22 1HB TYR 22 -7.271 1.919 1.919 184 2HB TYR 22 2HB TYR 22 -8.300 3.167 3.167 185 HD1 TYR 22 HD1 TYR 22 -7.458 1.135 1.135 186 HD2 TYR 22 HD2 TYR 22 -9.770 4.460 4.460 187 HE1 TYR 22 HE1 TYR 22 -7.873 1.854 1.854 188 HE2 TYR 22 HE2 TYR 22 -10.173 5.176 5.176 189 HH TYR 22 HH TYR 22 -8.554 3.600 3.600 190 H LYS 23 H LYS 23 -10.314 2.575 2.575 191 HA LYS 23 HA LYS 23 -12.994 2.906 2.906 192 1HB LYS 23 2HB LYS 23 -12.015 4.635 4.635 193 2HB LYS 23 1HB LYS 23 -12.014 3.372 3.372 194 1HG LYS 23 1HG LYS 23 -13.860 5.113 5.113 195 2HG LYS 23 2HG LYS 23 -14.432 3.451 3.451 196 1HD LYS 23 1HD LYS 23 -14.901 3.761 3.761 197 2HD LYS 23 2HD LYS 23 -14.509 5.470 5.470 198 1HE LYS 23 1HE LYS 23 -16.437 5.800 5.800 199 2HE LYS 23 2HE LYS 23 -16.665 4.049 4.049 200 1HZ LYS 23 3HZ LYS 23 -17.127 3.926 3.926 201 2HZ LYS 23 1HZ LYS 23 -17.066 5.560 5.560 202 3HZ LYS 23 2HZ LYS 23 -18.273 4.834 4.834 203 H THR 24 H THR 24 -11.709 0.582 0.582 204 HA THR 24 HA THR 24 -14.106 -0.948 -0.948 205 HB THR 24 HB THR 24 -11.367 -2.108 -2.108 206 HG1 THR 24 HG1 THR 24 -11.307 -0.678 -0.678 207 1HG2 THR 24 3HG2 THR 24 -13.775 -3.275 -3.275 208 2HG2 THR 24 1HG2 THR 24 -12.133 -3.959 -3.959 209 3HG2 THR 24 2HG2 THR 24 -13.088 -3.957 -3.957 210 H LEU 25 H LEU 25 -11.761 -1.555 -1.555 211 HA LEU 25 HA LEU 25 -13.649 -2.981 -2.981 212 1HB LEU 25 1HB LEU 25 -10.935 -2.517 -2.517 213 2HB LEU 25 2HB LEU 25 -11.393 -1.178 -1.178 214 HG LEU 25 HG LEU 25 -11.914 -4.193 -4.193 215 1HD1 LEU 25 2HD1 LEU 25 -9.540 -3.441 -3.441 216 2HD1 LEU 25 3HD1 LEU 25 -10.042 -2.199 -2.199 217 3HD1 LEU 25 1HD1 LEU 25 -10.224 -3.931 -3.931 218 1HD2 LEU 25 1HD2 LEU 25 -12.691 -1.863 -1.863 219 2HD2 LEU 25 2HD2 LEU 25 -13.774 -3.074 -3.074 220 3HD2 LEU 25 3HD2 LEU 25 -12.618 -3.575 -3.575 221 H ARG 26 H ARG 26 -13.064 0.660 0.660 222 HA ARG 26 HA ARG 26 -15.548 0.960 0.960 223 1HB ARG 26 1HB ARG 26 -13.701 2.987 2.987 224 2HB ARG 26 2HB ARG 26 -15.130 3.506 3.506 225 1HG ARG 26 2HG ARG 26 -12.992 1.841 1.841 226 2HG ARG 26 1HG ARG 26 -12.768 3.555 3.555 227 1HD ARG 26 1HD ARG 26 -14.723 4.159 4.159 228 2HD ARG 26 2HD ARG 26 -15.389 2.543 2.543 229 HE ARG 26 HE ARG 26 -13.807 1.636 1.636 230 1HH1 ARG 26 2HH2 ARG 26 -12.912 4.930 4.930 231 2HH1 ARG 26 1HH2 ARG 26 -11.568 4.862 4.862 232 1HH2 ARG 26 1HH1 ARG 26 -12.455 1.649 1.649 233 2HH2 ARG 26 2HH1 ARG 26 -11.385 3.098 3.098 234 H ALA 27 H ALA 27 -15.528 -0.355 -0.355 235 HA ALA 27 HA ALA 27 -18.386 0.417 0.417 236 1HB ALA 27 1HB ALA 27 -17.465 0.700 0.700 237 2HB ALA 27 2HB ALA 27 -16.893 -0.986 -0.986 238 3HB ALA 27 3HB ALA 27 -18.638 -0.638 -0.638 239 H GLU 28 H GLU 28 -16.098 -2.318 -2.318 240 HA GLU 28 HA GLU 28 -18.100 -4.319 -4.319 241 1HB GLU 28 1HB GLU 28 -15.375 -3.942 -3.942 242 2HB GLU 28 2HB GLU 28 -16.353 -5.390 -5.390 243 1HG GLU 28 1HG GLU 28 -15.969 -5.565 -5.565 244 2HG GLU 28 2HG GLU 28 -14.902 -4.234 -4.234 245 HE1 GLU 28 HE2 GLU 28 -13.772 -7.771 -7.771 246 H GLN 29 H GLN 29 -16.529 -1.880 -1.880 247 HA GLN 29 HA GLN 29 -18.281 -2.363 -2.363 248 1HB GLN 29 2HB GLN 29 -16.642 0.184 0.184 249 2HB GLN 29 1HB GLN 29 -17.454 -0.139 -0.139 250 1HG GLN 29 2HG GLN 29 -15.923 -2.379 -2.379 251 2HG GLN 29 1HG GLN 29 -14.987 -1.498 -1.498 252 1HE2 GLN 29 2HE2 GLN 29 -14.797 -0.285 -0.285 253 2HE2 GLN 29 1HE2 GLN 29 -16.175 -1.355 -1.355 254 H ALA 30 H ALA 30 -18.504 0.035 0.035 255 HA ALA 30 HA ALA 30 -21.272 0.438 0.438 256 1HB ALA 30 1HB ALA 30 -19.795 2.753 2.753 257 2HB ALA 30 2HB ALA 30 -21.520 2.771 2.771 258 3HB ALA 30 3HB ALA 30 -20.926 1.601 1.601 259 H SER 31 H SER 31 -21.608 0.868 0.868 260 HA SER 31 HA SER 31 -19.573 2.029 2.029 261 1HB SER 31 1HB SER 31 -21.247 1.583 1.583 262 2HB SER 31 2HB SER 31 -21.197 0.221 0.221 263 HG SER 31 HG SER 31 -23.021 2.346 2.346 264 HXT SER 31 HO OH 32 -22.382 4.918 4.918 Start of MODEL 2 1 1H CYS 1 3H CYS 1 3.097 -14.861 -14.861 2 2H CYS 1 1H CYS 1 2.727 -16.299 -16.299 3 3H CYS 1 2H CYS 1 4.003 -16.194 -16.194 4 HA CYS 1 HA CYS 1 4.909 -16.261 -16.261 5 1HB CYS 1 1HB CYS 1 2.892 -13.936 -13.936 6 2HB CYS 1 2HB CYS 1 4.055 -14.505 -14.505 7 HG CYS 1 HG CYS 1 3.144 -16.788 -16.788 8 H SER 2 H SER 2 6.874 -15.196 -15.196 9 HA SER 2 HA SER 2 7.461 -12.440 -12.440 10 1HB SER 2 1HB SER 2 8.522 -14.776 -14.776 11 2HB SER 2 2HB SER 2 9.242 -13.163 -13.163 12 HG SER 2 HG SER 2 6.462 -13.241 -13.241 13 H ILE 3 H ILE 3 9.518 -15.353 -15.353 14 HA ILE 3 HA ILE 3 11.578 -14.007 -14.007 15 HB ILE 3 HB ILE 3 11.850 -16.064 -16.064 16 1HG1 ILE 3 1HG1 ILE 3 13.604 -17.207 -17.207 17 2HG1 ILE 3 2HG1 ILE 3 13.090 -16.295 -16.295 18 1HG2 ILE 3 1HG2 ILE 3 9.954 -17.449 -17.449 19 2HG2 ILE 3 2HG2 ILE 3 10.925 -17.652 -17.652 20 3HG2 ILE 3 3HG2 ILE 3 11.503 -18.315 -18.315 21 1HD1 ILE 3 2HD1 ILE 3 14.184 -15.011 -15.011 22 2HD1 ILE 3 3HD1 ILE 3 15.145 -15.341 -15.341 23 3HD1 ILE 3 1HD1 ILE 3 13.836 -14.146 -14.146 24 H LEU 4 H LEU 4 8.938 -15.888 -15.888 25 HA LEU 4 HA LEU 4 9.770 -14.929 -14.929 26 1HB LEU 4 1HB LEU 4 8.098 -16.606 -16.606 27 2HB LEU 4 2HB LEU 4 9.454 -17.285 -17.285 28 HG LEU 4 HG LEU 4 8.021 -17.779 -17.779 29 1HD1 LEU 4 3HD2 LEU 4 5.671 -16.775 -16.775 30 2HD1 LEU 4 1HD2 LEU 4 5.496 -17.710 -17.710 31 3HD1 LEU 4 2HD2 LEU 4 6.198 -16.083 -16.083 32 1HD2 LEU 4 2HD1 LEU 4 8.399 -19.501 -19.501 33 2HD2 LEU 4 3HD1 LEU 4 6.775 -19.667 -19.667 34 3HD2 LEU 4 1HD1 LEU 4 6.986 -18.920 -18.920 35 H ASP 5 H ASP 5 8.875 -13.051 -13.051 36 HA ASP 5 HA ASP 5 6.428 -11.891 -11.891 37 1HB ASP 5 1HB ASP 5 5.574 -13.441 -13.441 38 2HB ASP 5 2HB ASP 5 6.500 -12.587 -12.587 39 HD1 ASP 5 HD2 ASP 5 3.261 -10.817 -10.817 40 H ILE 6 H ILE 6 8.316 -11.183 -11.183 41 HA ILE 6 HA ILE 6 8.277 -8.214 -8.214 42 HB ILE 6 HB ILE 6 9.468 -9.613 -9.613 43 1HG1 ILE 6 1HG1 ILE 6 6.714 -8.288 -8.288 44 2HG1 ILE 6 2HG1 ILE 6 6.993 -9.971 -9.971 45 1HG2 ILE 6 3HG2 ILE 6 10.450 -7.303 -7.303 46 2HG2 ILE 6 1HG2 ILE 6 8.812 -6.615 -6.615 47 3HG2 ILE 6 2HG2 ILE 6 9.474 -7.263 -7.263 48 1HD1 ILE 6 1HD1 ILE 6 7.868 -9.416 -9.416 49 2HD1 ILE 6 2HD1 ILE 6 7.421 -7.707 -7.707 50 3HD1 ILE 6 3HD1 ILE 6 6.162 -8.963 -8.963 51 H ARG 7 H ARG 7 9.333 -8.787 -8.787 52 HA ARG 7 HA ARG 7 12.272 -8.510 -8.510 53 1HB ARG 7 1HB ARG 7 11.547 -10.974 -10.974 54 2HB ARG 7 2HB ARG 7 10.526 -10.836 -10.836 55 1HG ARG 7 1HG ARG 7 12.658 -10.479 -10.479 56 2HG ARG 7 2HG ARG 7 13.609 -10.550 -10.550 57 1HD ARG 7 1HD ARG 7 13.796 -12.724 -12.724 58 2HD ARG 7 2HD ARG 7 12.758 -12.922 -12.922 59 HE ARG 7 HE ARG 7 11.078 -12.420 -12.420 60 1HH1 ARG 7 2HH2 ARG 7 12.949 -14.960 -14.960 61 2HH1 ARG 7 1HH2 ARG 7 12.086 -16.246 -16.246 62 1HH2 ARG 7 1HH1 ARG 7 10.129 -13.828 -13.828 63 2HH2 ARG 7 2HH1 ARG 7 10.522 -15.617 -15.617 64 H GLN 8 H GLN 8 9.109 -8.059 -8.059 65 HA GLN 8 HA GLN 8 10.340 -7.129 -7.129 66 1HB GLN 8 1HB GLN 8 8.092 -9.212 -9.212 67 2HB GLN 8 2HB GLN 8 8.306 -8.340 -8.340 68 1HG GLN 8 1HG GLN 8 10.489 -9.308 -9.308 69 2HG GLN 8 2HG GLN 8 10.697 -9.865 -9.865 70 1HE2 GLN 8 2HE2 GLN 8 8.406 -12.248 -12.248 71 2HE2 GLN 8 1HE2 GLN 8 8.598 -10.457 -10.457 72 H GLY 9 H GLY 9 9.947 -5.016 -5.016 73 1HA GLY 9 1HA GLY 9 7.106 -4.073 -4.073 74 2HA GLY 9 2HA GLY 9 8.586 -3.265 -3.265 75 HA PRO 10 HA PRO 10 7.592 -2.333 -2.333 76 1HB PRO 10 1HB PRO 10 4.614 -1.809 -1.809 77 2HB PRO 10 2HB PRO 10 5.333 -2.311 -2.311 78 1HG PRO 10 1HG PRO 10 4.159 -4.201 -4.201 79 2HG PRO 10 2HG PRO 10 5.750 -4.569 -4.569 80 1HD PRO 10 1HD PRO 10 5.130 -3.685 -3.685 81 2HD PRO 10 2HD PRO 10 6.241 -4.964 -4.964 82 H LYS 11 H LYS 11 7.208 -0.232 -0.232 83 HA LYS 11 HA LYS 11 7.312 2.104 2.104 84 1HB LYS 11 1HB LYS 11 9.258 1.613 1.613 85 2HB LYS 11 2HB LYS 11 9.235 3.057 3.057 86 1HG LYS 11 1HG LYS 11 9.834 0.264 0.264 87 2HG LYS 11 2HG LYS 11 11.036 1.238 1.238 88 1HD LYS 11 1HD LYS 11 11.358 1.614 1.614 89 2HD LYS 11 2HD LYS 11 10.763 3.099 3.099 90 1HE LYS 11 1HE LYS 11 9.827 2.731 2.731 91 2HE LYS 11 2HE LYS 11 8.531 2.801 2.801 92 1HZ LYS 11 1HZ LYS 11 9.625 0.092 0.092 93 2HZ LYS 11 2HZ LYS 11 8.552 0.808 0.808 94 3HZ LYS 11 3HZ LYS 11 8.128 0.461 0.461 95 H GLU 12 H GLU 12 5.521 3.096 3.096 96 HA GLU 12 HA GLU 12 4.270 4.805 4.805 97 1HB GLU 12 2HB GLU 12 5.075 3.506 3.506 98 2HB GLU 12 1HB GLU 12 3.884 4.752 4.752 99 1HG GLU 12 1HG GLU 12 6.839 5.109 5.109 100 2HG GLU 12 2HG GLU 12 6.171 5.567 5.567 101 HE1 GLU 12 HE2 GLU 12 4.603 8.401 8.401 102 HA PRO 13 HA PRO 13 0.916 1.603 1.603 103 1HB PRO 13 1HB PRO 13 2.214 -1.030 -1.030 104 2HB PRO 13 2HB PRO 13 1.072 -0.766 -0.766 105 1HG PRO 13 1HG PRO 13 3.693 -1.041 -1.041 106 2HG PRO 13 2HG PRO 13 2.814 0.309 0.309 107 1HD PRO 13 1HD PRO 13 4.592 0.391 0.391 108 2HD PRO 13 2HD PRO 13 4.649 1.453 1.453 109 H PHE 14 H PHE 14 2.695 0.358 0.358 110 HA PHE 14 HA PHE 14 0.356 -0.782 -0.782 111 1HB PHE 14 1HB PHE 14 1.785 -1.530 -1.530 112 2HB PHE 14 2HB PHE 14 2.780 -1.510 -1.510 113 HD1 PHE 14 HD1 PHE 14 3.518 1.713 1.713 114 HD2 PHE 14 HD2 PHE 14 3.626 -1.766 -1.766 115 HE1 PHE 14 HE1 PHE 14 5.280 2.741 2.741 116 HE2 PHE 14 HE2 PHE 14 5.394 -0.717 -0.717 117 HZ PHE 14 HZ PHE 14 6.210 1.545 1.545 118 H ARG 15 H ARG 15 1.100 2.540 2.540 119 HA ARG 15 HA ARG 15 -0.861 2.737 2.737 120 1HB ARG 15 1HB ARG 15 1.591 4.443 4.443 121 2HB ARG 15 2HB ARG 15 0.211 5.350 5.350 122 1HG ARG 15 1HG ARG 15 1.618 5.171 5.171 123 2HG ARG 15 2HG ARG 15 0.160 4.331 4.331 124 1HD ARG 15 1HD ARG 15 2.840 2.995 2.995 125 2HD ARG 15 2HD ARG 15 2.316 3.314 3.314 126 HE ARG 15 HE ARG 15 0.606 1.525 1.525 127 1HH1 ARG 15 2HH2 ARG 15 2.580 1.676 1.676 128 2HH1 ARG 15 1HH2 ARG 15 2.162 -0.051 -0.051 129 1HH2 ARG 15 1HH1 ARG 15 0.177 -0.347 -0.347 130 2HH2 ARG 15 2HH1 ARG 15 0.843 -1.141 -1.141 131 H ASP 16 H ASP 16 -0.719 3.291 3.291 132 HA ASP 16 HA ASP 16 -3.444 4.477 4.477 133 1HB ASP 16 1HB ASP 16 -1.684 5.081 5.081 134 2HB ASP 16 2HB ASP 16 -1.816 3.417 3.417 135 HD1 ASP 16 HD2 ASP 16 -4.649 6.144 6.144 136 H TYR 17 H TYR 17 -2.210 1.613 1.613 137 HA TYR 17 HA TYR 17 -4.530 -0.046 -0.046 138 1HB TYR 17 1HB TYR 17 -2.809 -1.499 -1.499 139 2HB TYR 17 2HB TYR 17 -1.667 -0.816 -0.816 140 HD1 TYR 17 HD2 TYR 17 -4.752 -3.011 -3.011 141 HD2 TYR 17 HD1 TYR 17 -1.102 -1.936 -1.936 142 HE1 TYR 17 HE2 TYR 17 -5.182 -4.706 -4.706 143 HE2 TYR 17 HE1 TYR 17 -1.557 -3.621 -3.621 144 HH TYR 17 HH TYR 17 -4.595 -5.444 -5.444 145 H VAL 18 H VAL 18 -2.447 0.557 0.557 146 HA VAL 18 HA VAL 18 -4.316 -0.230 -0.230 147 HB VAL 18 HB VAL 18 -1.913 0.801 0.801 148 1HG1 VAL 18 2HG1 VAL 18 -2.676 3.144 3.144 149 2HG1 VAL 18 3HG1 VAL 18 -3.254 3.397 3.397 150 3HG1 VAL 18 1HG1 VAL 18 -1.516 3.020 3.020 151 1HG2 VAL 18 3HG2 VAL 18 -3.207 -0.062 -0.062 152 2HG2 VAL 18 1HG2 VAL 18 -2.192 1.366 1.366 153 3HG2 VAL 18 2HG2 VAL 18 -3.948 1.554 1.554 154 H ASP 19 H ASP 19 -4.528 2.903 2.903 155 HA ASP 19 HA ASP 19 -6.373 3.840 3.840 156 1HB ASP 19 1HB ASP 19 -4.769 5.353 5.353 157 2HB ASP 19 2HB ASP 19 -5.790 5.134 5.134 158 HD1 ASP 19 HD2 ASP 19 -7.130 7.327 7.327 159 H ARG 20 H ARG 20 -6.690 2.447 2.447 160 HA ARG 20 HA ARG 20 -9.527 2.563 2.563 161 1HB ARG 20 1HB ARG 20 -7.529 2.852 2.852 162 2HB ARG 20 2HB ARG 20 -6.887 1.328 1.328 163 1HG ARG 20 1HG ARG 20 -8.557 0.033 0.033 164 2HG ARG 20 2HG ARG 20 -9.724 1.335 1.335 165 1HD ARG 20 1HD ARG 20 -8.883 0.921 0.921 166 2HD ARG 20 2HD ARG 20 -8.520 2.563 2.563 167 HE ARG 20 HE ARG 20 -6.096 1.732 1.732 168 1HH1 ARG 20 2HH2 ARG 20 -7.898 0.239 0.239 169 2HH1 ARG 20 1HH2 ARG 20 -6.369 -0.043 -0.043 170 1HH2 ARG 20 1HH1 ARG 20 -4.481 1.507 1.507 171 2HH2 ARG 20 2HH1 ARG 20 -4.506 0.643 0.643 172 H PHE 21 H PHE 21 -7.113 0.104 0.104 173 HA PHE 21 HA PHE 21 -8.925 -1.929 -1.929 174 1HB PHE 21 2HB PHE 21 -6.247 -1.839 -1.839 175 2HB PHE 21 1HB PHE 21 -6.472 -1.137 -1.137 176 HD1 PHE 21 HD2 PHE 21 -7.417 -4.200 -4.200 177 HD2 PHE 21 HD1 PHE 21 -6.689 -2.573 -2.573 178 HE1 PHE 21 HE2 PHE 21 -7.531 -6.464 -6.464 179 HE2 PHE 21 HE1 PHE 21 -6.814 -4.839 -4.839 180 HZ PHE 21 HZ PHE 21 -7.228 -6.785 -6.785 181 H TYR 22 H TYR 22 -7.729 0.817 0.817 182 HA TYR 22 HA TYR 22 -9.503 0.409 0.409 183 1HB TYR 22 1HB TYR 22 -7.334 1.764 1.764 184 2HB TYR 22 2HB TYR 22 -8.116 2.969 2.969 185 HD1 TYR 22 HD2 TYR 22 -8.799 1.213 1.213 186 HD2 TYR 22 HD1 TYR 22 -8.645 4.938 4.938 187 HE1 TYR 22 HE2 TYR 22 -9.348 2.442 2.442 188 HE2 TYR 22 HE1 TYR 22 -9.172 6.147 6.147 189 HH TYR 22 HH TYR 22 -9.219 5.946 5.946 190 H LYS 23 H LYS 23 -10.248 2.479 2.479 191 HA LYS 23 HA LYS 23 -12.991 2.912 2.912 192 1HB LYS 23 2HB LYS 23 -11.805 4.537 4.537 193 2HB LYS 23 1HB LYS 23 -11.734 3.243 3.243 194 1HG LYS 23 1HG LYS 23 -13.441 5.151 5.151 195 2HG LYS 23 2HG LYS 23 -13.952 3.509 3.509 196 1HD LYS 23 1HD LYS 23 -15.753 4.786 4.786 197 2HD LYS 23 2HD LYS 23 -15.313 3.428 3.428 198 1HE LYS 23 1HE LYS 23 -13.925 5.072 5.072 199 2HE LYS 23 2HE LYS 23 -14.608 6.395 6.395 200 1HZ LYS 23 2HZ LYS 23 -16.263 4.297 4.297 201 2HZ LYS 23 3HZ LYS 23 -16.050 5.842 5.842 202 3HZ LYS 23 1HZ LYS 23 -16.894 5.544 5.544 203 H THR 24 H THR 24 -11.619 0.465 0.465 204 HA THR 24 HA THR 24 -14.040 -1.054 -1.054 205 HB THR 24 HB THR 24 -11.315 -2.207 -2.207 206 HG1 THR 24 HG1 THR 24 -11.246 -0.860 -0.860 207 1HG2 THR 24 2HG2 THR 24 -13.049 -4.042 -4.042 208 2HG2 THR 24 3HG2 THR 24 -13.692 -3.478 -3.478 209 3HG2 THR 24 1HG2 THR 24 -12.054 -4.165 -4.165 210 H LEU 25 H LEU 25 -11.725 -1.560 -1.560 211 HA LEU 25 HA LEU 25 -13.611 -2.892 -2.892 212 1HB LEU 25 1HB LEU 25 -11.105 -2.839 -2.839 213 2HB LEU 25 2HB LEU 25 -11.169 -1.123 -1.123 214 HG LEU 25 HG LEU 25 -12.447 -1.572 -1.572 215 1HD1 LEU 25 2HD1 LEU 25 -12.286 -4.555 -4.555 216 2HD1 LEU 25 3HD1 LEU 25 -12.710 -3.982 -3.982 217 3HD1 LEU 25 1HD1 LEU 25 -13.749 -3.590 -3.590 218 1HD2 LEU 25 3HD2 LEU 25 -9.957 -1.532 -1.532 219 2HD2 LEU 25 1HD2 LEU 25 -10.594 -2.641 -2.641 220 3HD2 LEU 25 2HD2 LEU 25 -9.909 -3.293 -3.293 221 H ARG 26 H ARG 26 -13.109 0.771 0.771 222 HA ARG 26 HA ARG 26 -15.660 0.891 0.891 223 1HB ARG 26 1HB ARG 26 -13.582 3.031 3.031 224 2HB ARG 26 2HB ARG 26 -15.143 3.485 3.485 225 1HG ARG 26 1HG ARG 26 -14.789 2.135 2.135 226 2HG ARG 26 2HG ARG 26 -13.215 1.579 1.579 227 1HD ARG 26 1HD ARG 26 -12.284 3.897 3.897 228 2HD ARG 26 2HD ARG 26 -13.899 4.547 4.547 229 HE ARG 26 HE ARG 26 -13.317 2.289 2.289 230 1HH1 ARG 26 2HH2 ARG 26 -12.405 5.612 5.612 231 2HH1 ARG 26 1HH2 ARG 26 -12.212 5.860 5.860 232 1HH2 ARG 26 1HH1 ARG 26 -13.034 2.561 2.561 233 2HH2 ARG 26 2HH1 ARG 26 -12.551 4.172 4.172 234 H ALA 27 H ALA 27 -15.530 -0.136 -0.136 235 HA ALA 27 HA ALA 27 -18.342 0.818 0.818 236 1HB ALA 27 2HB ALA 27 -17.300 0.887 0.887 237 2HB ALA 27 3HB ALA 27 -16.825 -0.821 -0.821 238 3HB ALA 27 1HB ALA 27 -18.545 -0.375 -0.375 239 H GLU 28 H GLU 28 -16.238 -2.135 -2.135 240 HA GLU 28 HA GLU 28 -18.470 -3.855 -3.855 241 1HB GLU 28 1HB GLU 28 -15.588 -3.767 -3.767 242 2HB GLU 28 2HB GLU 28 -16.705 -5.087 -5.087 243 1HG GLU 28 2HG GLU 28 -16.739 -5.607 -5.607 244 2HG GLU 28 1HG GLU 28 -15.672 -4.262 -4.262 245 HE2 GLU 28 HE2 GLU 28 -14.195 -7.669 -7.669 246 H GLN 29 H GLN 29 -16.482 -1.652 -1.652 247 HA GLN 29 HA GLN 29 -18.182 -1.861 -1.861 248 1HB GLN 29 2HB GLN 29 -16.235 0.412 0.412 249 2HB GLN 29 1HB GLN 29 -16.948 0.188 0.188 250 1HG GLN 29 2HG GLN 29 -15.742 -2.057 -2.057 251 2HG GLN 29 1HG GLN 29 -14.965 -1.723 -1.723 252 1HE2 GLN 29 2HE2 GLN 29 -12.501 -0.758 -0.758 253 2HE2 GLN 29 1HE2 GLN 29 -13.374 -2.273 -2.273 254 H ALA 30 H ALA 30 -18.473 0.232 0.232 255 HA ALA 30 HA ALA 30 -20.792 1.607 1.607 256 1HB ALA 30 3HB ALA 30 -18.830 3.037 3.037 257 2HB ALA 30 1HB ALA 30 -18.311 3.249 3.249 258 3HB ALA 30 2HB ALA 30 -19.849 3.943 3.943 259 H SER 31 H SER 31 -21.346 0.028 0.028 260 HA SER 31 HA SER 31 -22.638 -0.248 -0.248 261 1HB SER 31 1HB SER 31 -23.897 1.679 1.679 262 2HB SER 31 2HB SER 31 -23.845 1.787 1.787 263 HG SER 31 HG SER 31 -21.921 3.230 3.230 264 HXT SER 31 HO OH 32 -20.370 2.274 2.274 Start of MODEL 3 1 1H CYS 1 1H CYS 1 -5.430 -9.451 -9.451 2 2H CYS 1 2H CYS 1 -6.726 -9.408 -9.408 3 3H CYS 1 3H CYS 1 -6.060 -7.997 -7.997 4 HA CYS 1 HA CYS 1 -5.305 -8.286 -8.286 5 1HB CYS 1 1HB CYS 1 -5.867 -10.755 -10.755 6 2HB CYS 1 2HB CYS 1 -4.453 -11.096 -11.096 7 HG CYS 1 HG CYS 1 -3.939 -11.766 -11.766 8 H SER 2 H SER 2 -3.571 -6.901 -6.901 9 HA SER 2 HA SER 2 -1.058 -7.458 -7.458 10 1HB SER 2 1HB SER 2 -1.051 -5.254 -5.254 11 2HB SER 2 2HB SER 2 -2.540 -6.074 -6.074 12 HG SER 2 HG SER 2 -2.216 -4.024 -4.024 13 H ILE 3 H ILE 3 0.754 -6.316 -6.316 14 HA ILE 3 HA ILE 3 0.981 -5.867 -5.867 15 HB ILE 3 HB ILE 3 2.720 -6.727 -6.727 16 1HG1 ILE 3 1HG1 ILE 3 3.312 -6.567 -6.567 17 2HG1 ILE 3 2HG1 ILE 3 4.638 -6.095 -6.095 18 1HG2 ILE 3 2HG2 ILE 3 2.652 -4.738 -4.738 19 2HG2 ILE 3 3HG2 ILE 3 3.341 -3.706 -3.706 20 3HG2 ILE 3 1HG2 ILE 3 4.291 -5.061 -5.061 21 1HD1 ILE 3 3HD1 ILE 3 4.153 -3.611 -3.611 22 2HD1 ILE 3 1HD1 ILE 3 2.968 -4.225 -4.225 23 3HD1 ILE 3 2HD1 ILE 3 4.678 -4.653 -4.653 24 H LEU 4 H LEU 4 0.831 -3.369 -3.369 25 HA LEU 4 HA LEU 4 0.645 -1.169 -1.169 26 1HB LEU 4 1HB LEU 4 0.315 0.320 0.320 27 2HB LEU 4 2HB LEU 4 1.651 -0.756 -0.756 28 HG LEU 4 HG LEU 4 0.040 -2.246 -2.246 29 1HD1 LEU 4 3HD2 LEU 4 -1.615 0.374 0.374 30 2HD1 LEU 4 1HD2 LEU 4 -1.825 -0.977 -0.977 31 3HD1 LEU 4 2HD2 LEU 4 -2.179 -1.213 -1.213 32 1HD2 LEU 4 3HD1 LEU 4 1.905 -0.855 -0.855 33 2HD2 LEU 4 1HD1 LEU 4 0.500 -0.821 -0.821 34 3HD2 LEU 4 2HD1 LEU 4 0.849 0.579 0.579 35 H ASP 5 H ASP 5 -1.393 -3.237 -3.237 36 HA ASP 5 HA ASP 5 -3.894 -1.535 -1.535 37 1HB ASP 5 1HB ASP 5 -4.317 -2.956 -2.956 38 2HB ASP 5 2HB ASP 5 -3.961 -4.418 -4.418 39 HD2 ASP 5 HD2 ASP 5 -7.080 -4.580 -4.580 40 H ILE 6 H ILE 6 -2.716 -4.841 -4.841 41 HA ILE 6 HA ILE 6 -3.312 -4.373 -4.373 42 HB ILE 6 HB ILE 6 -2.492 -7.010 -7.010 43 1HG1 ILE 6 1HG1 ILE 6 -5.271 -5.845 -5.845 44 2HG1 ILE 6 2HG1 ILE 6 -4.669 -6.366 -6.366 45 1HG2 ILE 6 2HG2 ILE 6 -1.950 -6.747 -6.747 46 2HG2 ILE 6 3HG2 ILE 6 -3.643 -6.315 -6.315 47 3HG2 ILE 6 1HG2 ILE 6 -3.211 -7.951 -7.951 48 1HD1 ILE 6 1HD1 ILE 6 -4.581 -8.776 -8.776 49 2HD1 ILE 6 2HD1 ILE 6 -5.368 -8.247 -8.247 50 3HD1 ILE 6 3HD1 ILE 6 -6.222 -8.061 -8.061 51 H ARG 7 H ARG 7 -1.667 -2.822 -2.822 52 HA ARG 7 HA ARG 7 1.168 -3.604 -3.604 53 1HB ARG 7 1HB ARG 7 1.617 -1.209 -1.209 54 2HB ARG 7 2HB ARG 7 0.430 -1.556 -1.556 55 1HG ARG 7 1HG ARG 7 -1.426 -0.685 -0.685 56 2HG ARG 7 2HG ARG 7 -0.203 -0.371 -0.371 57 1HD ARG 7 1HD ARG 7 -0.591 1.734 1.734 58 2HD ARG 7 2HD ARG 7 0.973 1.233 1.233 59 HE ARG 7 HE ARG 7 -1.131 0.361 0.361 60 1HH1 ARG 7 2HH2 ARG 7 0.233 3.358 3.358 61 2HH1 ARG 7 1HH2 ARG 7 -0.250 4.237 4.237 62 1HH2 ARG 7 1HH1 ARG 7 -1.595 1.356 1.356 63 2HH2 ARG 7 2HH1 ARG 7 -1.280 3.152 3.152 64 H GLN 8 H GLN 8 -1.158 -3.014 -3.014 65 HA GLN 8 HA GLN 8 0.520 -2.029 -2.029 66 1HB GLN 8 1HB GLN 8 -2.076 -3.664 -3.664 67 2HB GLN 8 2HB GLN 8 -1.374 -2.555 -2.555 68 1HG GLN 8 2HG GLN 8 -2.823 -1.058 -1.058 69 2HG GLN 8 1HG GLN 8 -1.582 -0.745 -0.745 70 1HE2 GLN 8 2HE2 GLN 8 -5.086 -2.162 -2.162 71 2HE2 GLN 8 1HE2 GLN 8 -4.828 -1.777 -1.777 72 H GLY 9 H GLY 9 2.426 -3.287 -3.287 73 1HA GLY 9 1HA GLY 9 2.424 -5.952 -5.952 74 2HA GLY 9 2HA GLY 9 3.820 -5.118 -5.118 75 HA PRO 10 HA PRO 10 2.672 -2.970 -2.970 76 1HB PRO 10 2HB PRO 10 1.981 -4.679 -4.679 77 2HB PRO 10 1HB PRO 10 0.899 -3.840 -3.840 78 1HG PRO 10 1HG PRO 10 2.000 -6.719 -6.719 79 2HG PRO 10 2HG PRO 10 0.288 -6.241 -6.241 80 1HD PRO 10 1HD PRO 10 1.714 -6.676 -6.676 81 2HD PRO 10 2HD PRO 10 0.604 -5.271 -5.271 82 H LYS 11 H LYS 11 4.206 -2.322 -2.322 83 HA LYS 11 HA LYS 11 6.323 -3.524 -3.524 84 1HB LYS 11 1HB LYS 11 8.259 -3.348 -3.348 85 2HB LYS 11 2HB LYS 11 7.140 -4.584 -4.584 86 1HG LYS 11 1HG LYS 11 6.484 -3.320 -3.320 87 2HG LYS 11 2HG LYS 11 7.314 -1.858 -1.858 88 1HD LYS 11 1HD LYS 11 9.522 -2.986 -2.986 89 2HD LYS 11 2HD LYS 11 8.767 -4.518 -4.518 90 1HE LYS 11 1HE LYS 11 9.763 -3.599 -3.599 91 2HE LYS 11 2HE LYS 11 8.015 -3.686 -3.686 92 1HZ LYS 11 3HZ LYS 11 9.365 -1.113 -1.113 93 2HZ LYS 11 1HZ LYS 11 9.095 -1.454 -1.454 94 3HZ LYS 11 2HZ LYS 11 7.841 -1.289 -1.289 95 H GLU 12 H GLU 12 5.733 -0.849 -0.849 96 HA GLU 12 HA GLU 12 6.772 1.172 1.172 97 1HB GLU 12 2HB GLU 12 7.006 1.250 1.250 98 2HB GLU 12 1HB GLU 12 7.360 2.612 2.612 99 1HG GLU 12 1HG GLU 12 9.270 1.514 1.514 100 2HG GLU 12 2HG GLU 12 8.831 -0.066 -0.066 101 HE1 GLU 12 HE2 GLU 12 10.858 2.500 2.500 102 HA PRO 13 HA PRO 13 2.833 3.440 3.440 103 1HB PRO 13 1HB PRO 13 1.265 0.964 0.964 104 2HB PRO 13 2HB PRO 13 1.203 2.614 2.614 105 1HG PRO 13 1HG PRO 13 2.610 0.754 0.754 106 2HG PRO 13 2HG PRO 13 3.403 2.327 2.327 107 1HD PRO 13 1HD PRO 13 3.720 -0.254 -0.254 108 2HD PRO 13 2HD PRO 13 5.003 0.780 0.780 109 H PHE 14 H PHE 14 2.821 0.662 0.662 110 HA PHE 14 HA PHE 14 -0.064 0.439 0.439 111 1HB PHE 14 1HB PHE 14 0.539 -1.592 -1.592 112 2HB PHE 14 2HB PHE 14 1.751 -1.415 -1.415 113 HD1 PHE 14 HD2 PHE 14 4.128 -0.415 -0.415 114 HD2 PHE 14 HD1 PHE 14 1.137 -2.004 -2.004 115 HE1 PHE 14 HE2 PHE 14 5.830 -0.741 -0.741 116 HE2 PHE 14 HE1 PHE 14 2.864 -2.335 -2.335 117 HZ PHE 14 HZ PHE 14 5.207 -1.698 -1.698 118 H ARG 15 H ARG 15 0.969 2.938 2.938 119 HA ARG 15 HA ARG 15 -0.895 2.878 2.878 120 1HB ARG 15 1HB ARG 15 1.272 4.916 4.916 121 2HB ARG 15 2HB ARG 15 -0.139 5.508 5.508 122 1HG ARG 15 1HG ARG 15 1.665 5.323 5.323 123 2HG ARG 15 2HG ARG 15 0.352 4.323 4.323 124 1HD ARG 15 1HD ARG 15 2.849 3.220 3.220 125 2HD ARG 15 2HD ARG 15 2.791 3.423 3.423 126 HE ARG 15 HE ARG 15 0.879 1.616 1.616 127 1HH1 ARG 15 2HH2 ARG 15 2.469 2.191 2.191 128 2HH1 ARG 15 1HH2 ARG 15 1.790 0.650 0.650 129 1HH2 ARG 15 1HH1 ARG 15 0.220 -0.107 -0.107 130 2HH2 ARG 15 2HH1 ARG 15 0.543 -0.591 -0.591 131 H ASP 16 H ASP 16 -0.784 3.578 3.578 132 HA ASP 16 HA ASP 16 -3.617 4.453 4.453 133 1HB ASP 16 1HB ASP 16 -1.815 5.078 5.078 134 2HB ASP 16 2HB ASP 16 -2.036 3.434 3.434 135 HD2 ASP 16 HD2 ASP 16 -4.691 6.355 6.355 136 H TYR 17 H TYR 17 -2.281 1.703 1.703 137 HA TYR 17 HA TYR 17 -4.485 -0.108 -0.108 138 1HB TYR 17 1HB TYR 17 -2.703 -1.550 -1.550 139 2HB TYR 17 2HB TYR 17 -1.611 -0.818 -0.818 140 HD1 TYR 17 HD1 TYR 17 -4.622 -3.113 -3.113 141 HD2 TYR 17 HD2 TYR 17 -1.102 -1.770 -1.770 142 HE1 TYR 17 HE1 TYR 17 -5.048 -4.722 -4.722 143 HE2 TYR 17 HE2 TYR 17 -1.528 -3.384 -3.384 144 HH TYR 17 HH TYR 17 -4.483 -5.344 -5.344 145 H VAL 18 H VAL 18 -2.416 0.738 0.738 146 HA VAL 18 HA VAL 18 -4.176 -0.134 -0.134 147 HB VAL 18 HB VAL 18 -1.844 1.016 1.016 148 1HG1 VAL 18 2HG1 VAL 18 -2.711 3.314 3.314 149 2HG1 VAL 18 3HG1 VAL 18 -3.299 3.556 3.556 150 3HG1 VAL 18 1HG1 VAL 18 -1.545 3.261 3.261 151 1HG2 VAL 18 1HG2 VAL 18 -3.113 0.117 0.117 152 2HG2 VAL 18 2HG2 VAL 18 -2.179 1.598 1.598 153 3HG2 VAL 18 3HG2 VAL 18 -3.936 1.691 1.691 154 H ASP 19 H ASP 19 -4.555 2.946 2.946 155 HA ASP 19 HA ASP 19 -6.522 3.785 3.785 156 1HB ASP 19 1HB ASP 19 -4.918 5.388 5.388 157 2HB ASP 19 2HB ASP 19 -5.900 5.144 5.144 158 HD2 ASP 19 HD2 ASP 19 -8.145 7.528 7.528 159 H ARG 20 H ARG 20 -6.631 2.194 2.194 160 HA ARG 20 HA ARG 20 -9.419 2.357 2.357 161 1HB ARG 20 1HB ARG 20 -7.299 2.511 2.511 162 2HB ARG 20 2HB ARG 20 -6.772 0.989 0.989 163 1HG ARG 20 1HG ARG 20 -8.931 -0.093 -0.093 164 2HG ARG 20 2HG ARG 20 -9.264 1.450 1.450 165 1HD ARG 20 1HD ARG 20 -6.664 -0.203 -0.203 166 2HD ARG 20 2HD ARG 20 -8.015 -0.325 -0.325 167 HE ARG 20 HE ARG 20 -6.073 2.004 2.004 168 1HH1 ARG 20 2HH2 ARG 20 -9.050 0.953 0.953 169 2HH1 ARG 20 1HH2 ARG 20 -8.938 2.208 2.208 170 1HH2 ARG 20 1HH1 ARG 20 -5.948 3.393 3.393 171 2HH2 ARG 20 2HH1 ARG 20 -7.258 3.520 3.520 172 H PHE 21 H PHE 21 -7.096 -0.110 -0.110 173 HA PHE 21 HA PHE 21 -8.998 -2.132 -2.132 174 1HB PHE 21 1HB PHE 21 -6.387 -2.169 -2.169 175 2HB PHE 21 2HB PHE 21 -6.339 -1.276 -1.276 176 HD1 PHE 21 HD1 PHE 21 -7.490 -4.549 -4.549 177 HD2 PHE 21 HD2 PHE 21 -6.451 -2.437 -2.437 178 HE1 PHE 21 HE1 PHE 21 -7.439 -6.677 -6.677 179 HE2 PHE 21 HE2 PHE 21 -6.405 -4.569 -4.569 180 HZ PHE 21 HZ PHE 21 -6.899 -6.689 -6.689 181 H TYR 22 H TYR 22 -7.671 0.482 0.482 182 HA TYR 22 HA TYR 22 -9.518 0.056 0.056 183 1HB TYR 22 1HB TYR 22 -7.176 1.224 1.224 184 2HB TYR 22 2HB TYR 22 -7.934 2.625 2.625 185 HD1 TYR 22 HD2 TYR 22 -8.288 0.274 0.274 186 HD2 TYR 22 HD1 TYR 22 -8.622 4.328 4.328 187 HE1 TYR 22 HE2 TYR 22 -8.766 1.028 1.028 188 HE2 TYR 22 HE1 TYR 22 -9.060 5.077 5.077 189 HH TYR 22 HH TYR 22 -8.813 2.872 2.872 190 H LYS 23 H LYS 23 -9.997 2.332 2.332 191 HA LYS 23 HA LYS 23 -12.640 3.073 3.073 192 1HB LYS 23 2HB LYS 23 -11.335 4.552 4.552 193 2HB LYS 23 1HB LYS 23 -11.411 3.238 3.238 194 1HG LYS 23 1HG LYS 23 -12.956 5.035 5.035 195 2HG LYS 23 2HG LYS 23 -13.900 3.637 3.637 196 1HD LYS 23 1HD LYS 23 -13.665 5.020 5.020 197 2HD LYS 23 2HD LYS 23 -13.567 6.324 6.324 198 1HE LYS 23 1HE LYS 23 -15.870 6.164 6.164 199 2HE LYS 23 2HE LYS 23 -15.730 5.440 5.440 200 1HZ LYS 23 3HZ LYS 23 -15.467 3.188 3.188 201 2HZ LYS 23 1HZ LYS 23 -16.167 4.020 4.020 202 3HZ LYS 23 2HZ LYS 23 -16.989 3.798 3.798 203 H THR 24 H THR 24 -11.600 0.512 0.512 204 HA THR 24 HA THR 24 -14.156 -0.761 -0.761 205 HB THR 24 HB THR 24 -11.492 -2.092 -2.092 206 HG1 THR 24 HG1 THR 24 -11.380 -0.731 -0.731 207 1HG2 THR 24 2HG2 THR 24 -14.003 -3.166 -3.166 208 2HG2 THR 24 3HG2 THR 24 -12.393 -3.923 -3.923 209 3HG2 THR 24 1HG2 THR 24 -13.290 -3.853 -3.853 210 H LEU 25 H LEU 25 -11.818 -1.551 -1.551 211 HA LEU 25 HA LEU 25 -13.707 -2.804 -2.804 212 1HB LEU 25 1HB LEU 25 -11.237 -2.758 -2.758 213 2HB LEU 25 2HB LEU 25 -11.275 -1.015 -1.015 214 HG LEU 25 HG LEU 25 -12.618 -1.236 -1.236 215 1HD1 LEU 25 3HD1 LEU 25 -12.405 -4.289 -4.289 216 2HD1 LEU 25 1HD1 LEU 25 -12.949 -3.490 -3.490 217 3HD1 LEU 25 2HD1 LEU 25 -13.890 -3.317 -3.317 218 1HD2 LEU 25 2HD2 LEU 25 -10.160 -1.136 -1.136 219 2HD2 LEU 25 3HD2 LEU 25 -10.803 -2.142 -2.142 220 3HD2 LEU 25 1HD2 LEU 25 -10.049 -2.915 -2.915 221 H ARG 26 H ARG 26 -13.099 0.840 0.840 222 HA ARG 26 HA ARG 26 -15.528 1.166 1.166 223 1HB ARG 26 1HB ARG 26 -13.666 3.168 3.168 224 2HB ARG 26 2HB ARG 26 -15.080 3.683 3.683 225 1HG ARG 26 1HG ARG 26 -14.193 2.609 2.609 226 2HG ARG 26 2HG ARG 26 -12.721 2.144 2.144 227 1HD ARG 26 1HD ARG 26 -12.278 4.596 4.596 228 2HD ARG 26 2HD ARG 26 -13.751 5.079 5.079 229 HE ARG 26 HE ARG 26 -11.247 3.833 3.833 230 1HH1 ARG 26 2HH2 ARG 26 -14.347 5.406 5.406 231 2HH1 ARG 26 1HH2 ARG 26 -13.793 5.897 5.897 232 1HH2 ARG 26 1HH1 ARG 26 -10.702 4.461 4.461 233 2HH2 ARG 26 2HH1 ARG 26 -11.853 5.373 5.373 234 H ALA 27 H ALA 27 -15.608 -0.025 -0.025 235 HA ALA 27 HA ALA 27 -18.448 0.860 0.860 236 1HB ALA 27 2HB ALA 27 -17.339 0.995 0.995 237 2HB ALA 27 3HB ALA 27 -16.898 -0.725 -0.725 238 3HB ALA 27 1HB ALA 27 -18.607 -0.244 -0.244 239 H GLU 28 H GLU 28 -16.322 -2.039 -2.039 240 HA GLU 28 HA GLU 28 -18.556 -3.807 -3.807 241 1HB GLU 28 1HB GLU 28 -15.703 -3.732 -3.732 242 2HB GLU 28 2HB GLU 28 -16.826 -5.060 -5.060 243 1HG GLU 28 2HG GLU 28 -16.812 -5.491 -5.491 244 2HG GLU 28 1HG GLU 28 -15.708 -4.158 -4.158 245 HE2 GLU 28 HE2 GLU 28 -14.174 -7.588 -7.588 246 H GLN 29 H GLN 29 -16.579 -1.712 -1.712 247 HA GLN 29 HA GLN 29 -18.402 -1.731 -1.731 248 1HB GLN 29 1HB GLN 29 -16.453 0.474 0.474 249 2HB GLN 29 2HB GLN 29 -17.237 0.461 0.461 250 1HG GLN 29 1HG GLN 29 -15.077 -1.488 -1.488 251 2HG GLN 29 2HG GLN 29 -14.865 -0.245 -0.245 252 1HE2 GLN 29 2HE2 GLN 29 -16.181 -2.369 -2.369 253 2HE2 GLN 29 1HE2 GLN 29 -15.933 -0.609 -0.609 254 H ALA 30 H ALA 30 -18.307 0.298 0.298 255 HA ALA 30 HA ALA 30 -19.763 1.959 1.959 256 1HB ALA 30 3HB ALA 30 -21.705 0.487 0.487 257 2HB ALA 30 1HB ALA 30 -21.781 1.367 1.367 258 3HB ALA 30 2HB ALA 30 -22.088 2.225 2.225 259 H SER 31 H SER 31 -18.072 3.337 3.337 260 HA SER 31 HA SER 31 -18.775 5.625 5.625 261 1HB SER 31 1HB SER 31 -17.435 4.099 4.099 262 2HB SER 31 2HB SER 31 -16.178 3.941 3.941 263 HG SER 31 HG SER 31 -16.943 6.424 6.424 264 HXT SER 31 HO OH 32 -17.070 7.757 7.757 Start of MODEL 4 1 1H CYS 1 1H CYS 1 4.177 -10.988 -10.988 2 2H CYS 1 2H CYS 1 4.976 -11.339 -11.339 3 3H CYS 1 3H CYS 1 4.090 -9.935 -9.935 4 HA CYS 1 HA CYS 1 2.800 -11.546 -11.546 5 1HB CYS 1 1HB CYS 1 4.106 -13.492 -13.492 6 2HB CYS 1 2HB CYS 1 3.185 -13.286 -13.286 7 HG CYS 1 HG CYS 1 2.269 -15.336 -15.336 8 H SER 2 H SER 2 0.423 -12.310 -12.310 9 HA SER 2 HA SER 2 -0.767 -10.152 -10.152 10 1HB SER 2 1HB SER 2 -2.063 -11.753 -11.753 11 2HB SER 2 2HB SER 2 -2.908 -10.616 -10.616 12 HG SER 2 HG SER 2 -1.471 -8.972 -8.972 13 H ILE 3 H ILE 3 -1.781 -13.450 -13.450 14 HA ILE 3 HA ILE 3 -3.156 -13.814 -13.814 15 HB ILE 3 HB ILE 3 -4.010 -14.687 -14.687 16 1HG1 ILE 3 2HG1 ILE 3 -4.711 -16.997 -16.997 17 2HG1 ILE 3 1HG1 ILE 3 -3.581 -16.895 -16.895 18 1HG2 ILE 3 2HG2 ILE 3 -1.789 -15.579 -15.579 19 2HG2 ILE 3 3HG2 ILE 3 -1.903 -16.943 -16.943 20 3HG2 ILE 3 1HG2 ILE 3 -3.147 -16.716 -16.716 21 1HD1 ILE 3 1HD1 ILE 3 -5.962 -14.949 -14.949 22 2HD1 ILE 3 2HD1 ILE 3 -5.960 -16.333 -16.333 23 3HD1 ILE 3 3HD1 ILE 3 -4.895 -14.951 -14.951 24 H LEU 4 H LEU 4 -0.310 -15.660 -15.660 25 HA LEU 4 HA LEU 4 0.259 -16.561 -16.561 26 1HB LEU 4 1HB LEU 4 1.737 -17.209 -17.209 27 2HB LEU 4 2HB LEU 4 2.144 -17.864 -17.864 28 HG LEU 4 HG LEU 4 -0.546 -18.354 -18.354 29 1HD1 LEU 4 3HD2 LEU 4 1.369 -19.395 -19.395 30 2HD1 LEU 4 1HD2 LEU 4 1.911 -20.219 -20.219 31 3HD1 LEU 4 2HD2 LEU 4 0.346 -20.637 -20.637 32 1HD2 LEU 4 2HD1 LEU 4 0.650 -19.724 -19.724 33 2HD2 LEU 4 3HD1 LEU 4 -0.765 -18.641 -18.641 34 3HD2 LEU 4 1HD1 LEU 4 -0.846 -20.213 -20.213 35 H ASP 5 H ASP 5 0.355 -14.202 -14.202 36 HA ASP 5 HA ASP 5 3.272 -13.258 -13.258 37 1HB ASP 5 1HB ASP 5 1.906 -12.466 -12.466 38 2HB ASP 5 2HB ASP 5 0.973 -11.454 -11.454 39 HD1 ASP 5 HD2 ASP 5 3.536 -9.171 -9.171 40 H ILE 6 H ILE 6 -0.006 -12.724 -12.724 41 HA ILE 6 HA ILE 6 0.949 -10.363 -10.363 42 HB ILE 6 HB ILE 6 -1.922 -11.407 -11.407 43 1HG1 ILE 6 2HG1 ILE 6 -0.392 -9.231 -9.231 44 2HG1 ILE 6 1HG1 ILE 6 -1.025 -10.727 -10.727 45 1HG2 ILE 6 2HG2 ILE 6 -1.402 -9.945 -9.945 46 2HG2 ILE 6 3HG2 ILE 6 -0.735 -8.694 -8.694 47 3HG2 ILE 6 1HG2 ILE 6 -2.467 -9.116 -9.116 48 1HD1 ILE 6 3HD1 ILE 6 -3.397 -9.969 -9.969 49 2HD1 ILE 6 1HD1 ILE 6 -2.719 -8.372 -8.372 50 3HD1 ILE 6 2HD1 ILE 6 -2.529 -8.994 -8.994 51 H ARG 7 H ARG 7 2.261 -11.860 -11.860 52 HA ARG 7 HA ARG 7 1.063 -12.319 -12.319 53 1HB ARG 7 1HB ARG 7 1.839 -14.479 -14.479 54 2HB ARG 7 2HB ARG 7 3.445 -13.840 -13.840 55 1HG ARG 7 1HG ARG 7 2.385 -13.760 -13.760 56 2HG ARG 7 2HG ARG 7 2.548 -15.359 -15.359 57 1HD ARG 7 1HD ARG 7 4.892 -15.283 -15.283 58 2HD ARG 7 2HD ARG 7 5.008 -13.557 -13.557 59 HE ARG 7 HE ARG 7 4.853 -15.166 -15.166 60 1HH1 ARG 7 2HH2 ARG 7 4.501 -11.946 -11.946 61 2HH1 ARG 7 1HH2 ARG 7 4.648 -11.177 -11.177 62 1HH2 ARG 7 1HH1 ARG 7 5.092 -14.245 -14.245 63 2HH2 ARG 7 2HH1 ARG 7 5.063 -12.431 -12.431 64 H GLN 8 H GLN 8 1.406 -9.934 -9.934 65 HA GLN 8 HA GLN 8 3.876 -8.668 -8.668 66 1HB GLN 8 1HB GLN 8 1.231 -7.732 -7.732 67 2HB GLN 8 2HB GLN 8 2.598 -6.665 -6.665 68 1HG GLN 8 1HG GLN 8 2.537 -7.041 -7.041 69 2HG GLN 8 2HG GLN 8 1.126 -8.063 -8.063 70 1HE2 GLN 8 2HE2 GLN 8 -1.018 -5.177 -5.177 71 2HE2 GLN 8 1HE2 GLN 8 -0.892 -7.003 -7.003 72 H GLY 9 H GLY 9 5.337 -7.819 -7.819 73 1HA GLY 9 1HA GLY 9 5.134 -8.227 -8.227 74 2HA GLY 9 2HA GLY 9 6.653 -8.231 -8.231 75 HA PRO 10 HA PRO 10 4.962 -3.767 -3.767 76 1HB PRO 10 2HB PRO 10 3.057 -2.685 -2.685 77 2HB PRO 10 1HB PRO 10 2.667 -3.764 -3.764 78 1HG PRO 10 1HG PRO 10 3.084 -4.531 -4.531 79 2HG PRO 10 2HG PRO 10 1.686 -4.928 -4.928 80 1HD PRO 10 1HD PRO 10 3.724 -6.728 -6.728 81 2HD PRO 10 2HD PRO 10 2.956 -6.573 -6.573 82 H LYS 11 H LYS 11 5.510 -1.699 -1.699 83 HA LYS 11 HA LYS 11 6.532 -1.095 -1.095 84 1HB LYS 11 1HB LYS 11 8.118 -0.329 -0.329 85 2HB LYS 11 2HB LYS 11 8.373 0.356 0.356 86 1HG LYS 11 1HG LYS 11 10.014 -1.221 -1.221 87 2HG LYS 11 2HG LYS 11 8.705 -2.163 -2.163 88 1HD LYS 11 1HD LYS 11 8.378 -2.891 -2.891 89 2HD LYS 11 2HD LYS 11 10.012 -2.299 -2.299 90 1HE LYS 11 1HE LYS 11 10.338 -4.622 -4.622 91 2HE LYS 11 2HE LYS 11 10.625 -3.923 -3.923 92 1HZ LYS 11 3HZ LYS 11 8.044 -4.340 -4.340 93 2HZ LYS 11 1HZ LYS 11 8.084 -5.255 -5.255 94 3HZ LYS 11 2HZ LYS 11 8.980 -5.712 -5.712 95 H GLU 12 H GLU 12 6.229 0.804 0.804 96 HA GLU 12 HA GLU 12 5.000 3.085 3.085 97 1HB GLU 12 2HB GLU 12 4.879 4.164 4.164 98 2HB GLU 12 1HB GLU 12 6.448 3.458 3.458 99 1HG GLU 12 1HG GLU 12 4.241 2.206 2.206 100 2HG GLU 12 2HG GLU 12 5.346 3.429 3.429 101 HE2 GLU 12 HE2 GLU 12 7.758 1.251 1.251 102 HA PRO 13 HA PRO 13 0.554 1.655 1.655 103 1HB PRO 13 1HB PRO 13 0.982 -1.298 -1.298 104 2HB PRO 13 2HB PRO 13 -0.132 -0.605 -0.605 105 1HG PRO 13 1HG PRO 13 2.156 -1.766 -1.766 106 2HG PRO 13 2HG PRO 13 1.724 -0.180 -0.180 107 1HD PRO 13 1HD PRO 13 3.634 -0.744 -0.744 108 2HD PRO 13 2HD PRO 13 3.957 0.217 0.217 109 H PHE 14 H PHE 14 2.493 0.386 0.386 110 HA PHE 14 HA PHE 14 0.361 -0.778 -0.778 111 1HB PHE 14 1HB PHE 14 2.954 -1.200 -1.200 112 2HB PHE 14 2HB PHE 14 3.165 0.253 0.253 113 HD1 PHE 14 HD2 PHE 14 1.002 -2.902 -2.902 114 HD2 PHE 14 HD1 PHE 14 3.773 -0.311 -0.311 115 HE1 PHE 14 HE2 PHE 14 0.963 -4.384 -4.384 116 HE2 PHE 14 HE1 PHE 14 3.754 -1.828 -1.828 117 HZ PHE 14 HZ PHE 14 2.342 -3.858 -3.858 118 H ARG 15 H ARG 15 1.081 2.625 2.625 119 HA ARG 15 HA ARG 15 -0.820 2.865 2.865 120 1HB ARG 15 1HB ARG 15 1.566 4.590 4.590 121 2HB ARG 15 2HB ARG 15 0.208 5.454 5.454 122 1HG ARG 15 1HG ARG 15 1.827 5.286 5.286 123 2HG ARG 15 2HG ARG 15 0.416 4.437 4.437 124 1HD ARG 15 1HD ARG 15 2.922 3.038 3.038 125 2HD ARG 15 2HD ARG 15 2.763 3.425 3.425 126 HE ARG 15 HE ARG 15 0.843 1.561 1.561 127 1HH1 ARG 15 2HH2 ARG 15 2.262 2.375 2.375 128 2HH1 ARG 15 1HH2 ARG 15 1.569 0.870 0.870 129 1HH2 ARG 15 1HH1 ARG 15 0.220 -0.148 -0.148 130 2HH2 ARG 15 2HH1 ARG 15 0.474 -0.506 -0.506 131 H ASP 16 H ASP 16 -0.856 3.199 3.199 132 HA ASP 16 HA ASP 16 -3.558 4.442 4.442 133 1HB ASP 16 1HB ASP 16 -2.008 4.979 4.979 134 2HB ASP 16 2HB ASP 16 -1.987 3.262 3.262 135 HD1 ASP 16 HD2 ASP 16 -5.064 5.595 5.595 136 H TYR 17 H TYR 17 -2.234 1.574 1.574 137 HA TYR 17 HA TYR 17 -4.583 -0.142 -0.142 138 1HB TYR 17 1HB TYR 17 -2.809 -1.564 -1.564 139 2HB TYR 17 2HB TYR 17 -1.688 -0.818 -0.818 140 HD1 TYR 17 HD2 TYR 17 -4.635 -3.176 -3.176 141 HD2 TYR 17 HD1 TYR 17 -1.213 -1.733 -1.733 142 HE1 TYR 17 HE2 TYR 17 -5.079 -4.782 -4.782 143 HE2 TYR 17 HE1 TYR 17 -1.677 -3.323 -3.323 144 HH TYR 17 HH TYR 17 -4.627 -5.266 -5.266 145 H VAL 18 H VAL 18 -2.407 0.648 0.648 146 HA VAL 18 HA VAL 18 -4.151 -0.048 -0.048 147 HB VAL 18 HB VAL 18 -1.796 1.065 1.065 148 1HG1 VAL 18 2HG1 VAL 18 -2.637 3.309 3.309 149 2HG1 VAL 18 3HG1 VAL 18 -3.170 3.689 3.689 150 3HG1 VAL 18 1HG1 VAL 18 -1.432 3.335 3.335 151 1HG2 VAL 18 2HG2 VAL 18 -3.012 0.327 0.327 152 2HG2 VAL 18 3HG2 VAL 18 -1.990 1.783 1.783 153 3HG2 VAL 18 1HG2 VAL 18 -3.754 1.947 1.947 154 H ASP 19 H ASP 19 -4.530 2.999 2.999 155 HA ASP 19 HA ASP 19 -6.413 3.915 3.915 156 1HB ASP 19 1HB ASP 19 -4.839 5.468 5.468 157 2HB ASP 19 2HB ASP 19 -5.822 5.173 5.173 158 HD2 ASP 19 HD2 ASP 19 -7.815 7.808 7.808 159 H ARG 20 H ARG 20 -6.645 2.323 2.323 160 HA ARG 20 HA ARG 20 -9.468 2.535 2.535 161 1HB ARG 20 1HB ARG 20 -7.466 2.793 2.793 162 2HB ARG 20 2HB ARG 20 -6.881 1.234 1.234 163 1HG ARG 20 1HG ARG 20 -8.591 0.027 0.027 164 2HG ARG 20 2HG ARG 20 -9.730 1.357 1.357 165 1HD ARG 20 1HD ARG 20 -8.962 1.116 1.116 166 2HD ARG 20 2HD ARG 20 -8.457 2.655 2.655 167 HE ARG 20 HE ARG 20 -6.094 1.842 1.842 168 1HH1 ARG 20 2HH2 ARG 20 -8.071 -0.472 -0.472 169 2HH1 ARG 20 1HH2 ARG 20 -6.631 -1.153 -1.153 170 1HH2 ARG 20 1HH1 ARG 20 -4.591 1.270 1.270 171 2HH2 ARG 20 2HH1 ARG 20 -4.714 -0.221 -0.221 172 H PHE 21 H PHE 21 -7.089 0.072 0.072 173 HA PHE 21 HA PHE 21 -8.985 -1.994 -1.994 174 1HB PHE 21 1HB PHE 21 -6.352 -2.008 -2.008 175 2HB PHE 21 2HB PHE 21 -6.341 -1.219 -1.219 176 HD1 PHE 21 HD1 PHE 21 -7.603 -4.334 -4.334 177 HD2 PHE 21 HD2 PHE 21 -6.395 -2.581 -2.581 178 HE1 PHE 21 HE1 PHE 21 -7.607 -6.561 -6.561 179 HE2 PHE 21 HE2 PHE 21 -6.405 -4.810 -4.810 180 HZ PHE 21 HZ PHE 21 -7.002 -6.804 -6.804 181 H TYR 22 H TYR 22 -7.653 0.611 0.611 182 HA TYR 22 HA TYR 22 -9.485 0.206 0.206 183 1HB TYR 22 1HB TYR 22 -7.283 1.538 1.538 184 2HB TYR 22 2HB TYR 22 -8.028 2.794 2.794 185 HD1 TYR 22 HD2 TYR 22 -8.385 0.945 0.945 186 HD2 TYR 22 HD1 TYR 22 -9.182 4.587 4.587 187 HE1 TYR 22 HE2 TYR 22 -9.238 1.978 1.978 188 HE2 TYR 22 HE1 TYR 22 -10.036 5.610 5.610 189 HH TYR 22 HH TYR 22 -10.196 5.379 5.379 190 H LYS 23 H LYS 23 -10.079 2.414 2.414 191 HA LYS 23 HA LYS 23 -12.794 2.952 2.952 192 1HB LYS 23 2HB LYS 23 -11.509 4.523 4.523 193 2HB LYS 23 1HB LYS 23 -11.527 3.239 3.239 194 1HG LYS 23 1HG LYS 23 -13.123 5.230 5.230 195 2HG LYS 23 2HG LYS 23 -13.754 3.622 3.622 196 1HD LYS 23 1HD LYS 23 -15.433 5.033 5.033 197 2HD LYS 23 2HD LYS 23 -15.046 3.650 3.650 198 1HE LYS 23 1HE LYS 23 -13.476 5.215 5.215 199 2HE LYS 23 2HE LYS 23 -14.131 6.571 6.571 200 1HZ LYS 23 3HZ LYS 23 -15.869 4.563 4.563 201 2HZ LYS 23 1HZ LYS 23 -15.470 6.040 6.040 202 3HZ LYS 23 2HZ LYS 23 -16.411 5.919 5.919 203 H THR 24 H THR 24 -11.552 0.478 0.478 204 HA THR 24 HA THR 24 -14.061 -0.874 -0.874 205 HB THR 24 HB THR 24 -11.404 -2.193 -2.193 206 HG1 THR 24 HG1 THR 24 -11.255 -0.785 -0.785 207 1HG2 THR 24 2HG2 THR 24 -13.237 -3.928 -3.928 208 2HG2 THR 24 3HG2 THR 24 -13.844 -3.250 -3.250 209 3HG2 THR 24 1HG2 THR 24 -12.247 -4.036 -4.036 210 H LEU 25 H LEU 25 -11.807 -1.606 -1.606 211 HA LEU 25 HA LEU 25 -13.774 -2.911 -2.911 212 1HB LEU 25 1HB LEU 25 -11.258 -2.836 -2.836 213 2HB LEU 25 2HB LEU 25 -11.337 -1.156 -1.156 214 HG LEU 25 HG LEU 25 -10.981 -2.862 -2.862 215 1HD1 LEU 25 1HD2 LEU 25 -11.814 -0.534 -0.534 216 2HD1 LEU 25 2HD2 LEU 25 -13.480 -1.153 -1.153 217 3HD1 LEU 25 3HD2 LEU 25 -12.304 -1.760 -1.760 218 1HD2 LEU 25 3HD1 LEU 25 -12.605 -4.632 -4.632 219 2HD2 LEU 25 1HD1 LEU 25 -12.842 -4.200 -4.200 220 3HD2 LEU 25 2HD1 LEU 25 -13.966 -3.592 -3.592 221 H ARG 26 H ARG 26 -13.125 0.726 0.726 222 HA ARG 26 HA ARG 26 -15.623 1.032 1.032 223 1HB ARG 26 1HB ARG 26 -13.875 3.224 3.224 224 2HB ARG 26 2HB ARG 26 -15.134 3.519 3.519 225 1HG ARG 26 2HG ARG 26 -12.391 2.257 2.257 226 2HG ARG 26 1HG ARG 26 -12.943 3.863 3.863 227 1HD ARG 26 1HD ARG 26 -14.686 2.776 2.776 228 2HD ARG 26 2HD ARG 26 -13.961 1.198 1.198 229 HE ARG 26 HE ARG 26 -11.797 3.046 3.046 230 1HH1 ARG 26 2HH2 ARG 26 -14.329 1.243 1.243 231 2HH1 ARG 26 1HH2 ARG 26 -13.615 1.654 1.654 232 1HH2 ARG 26 1HH1 ARG 26 -11.018 3.390 3.390 233 2HH2 ARG 26 2HH1 ARG 26 -11.780 2.750 2.750 234 H ALA 27 H ALA 27 -15.637 -0.042 -0.042 235 HA ALA 27 HA ALA 27 -18.368 1.111 1.111 236 1HB ALA 27 3HB ALA 27 -16.943 1.648 1.648 237 2HB ALA 27 1HB ALA 27 -16.573 -0.080 -0.080 238 3HB ALA 27 2HB ALA 27 -18.237 0.514 0.514 239 H GLU 28 H GLU 28 -16.460 -1.997 -1.997 240 HA GLU 28 HA GLU 28 -18.689 -3.807 -3.807 241 1HB GLU 28 1HB GLU 28 -15.935 -3.846 -3.846 242 2HB GLU 28 2HB GLU 28 -17.031 -5.214 -5.214 243 1HG GLU 28 2HG GLU 28 -16.859 -5.377 -5.377 244 2HG GLU 28 1HG GLU 28 -15.790 -4.001 -4.001 245 HE2 GLU 28 HE2 GLU 28 -14.355 -7.549 -7.549 246 H GLN 29 H GLN 29 -17.072 -1.966 -1.966 247 HA GLN 29 HA GLN 29 -19.064 -2.652 -2.652 248 1HB GLN 29 2HB GLN 29 -17.229 -0.160 -0.160 249 2HB GLN 29 1HB GLN 29 -18.208 -0.629 -0.629 250 1HG GLN 29 2HG GLN 29 -16.846 -2.913 -2.913 251 2HG GLN 29 1HG GLN 29 -15.739 -2.052 -2.052 252 1HE2 GLN 29 2HE2 GLN 29 -15.079 -1.519 -1.519 253 2HE2 GLN 29 1HE2 GLN 29 -15.983 -2.926 -2.926 254 H ALA 30 H ALA 30 -18.758 0.230 0.230 255 HA ALA 30 HA ALA 30 -21.414 1.252 1.252 256 1HB ALA 30 3HB ALA 30 -19.460 2.833 2.833 257 2HB ALA 30 1HB ALA 30 -19.284 2.476 2.476 258 3HB ALA 30 2HB ALA 30 -20.735 3.298 3.298 259 H SER 31 H SER 31 -22.204 -0.863 -0.863 260 HA SER 31 HA SER 31 -23.096 -0.439 -0.439 261 1HB SER 31 1HB SER 31 -22.407 -3.005 -3.005 262 2HB SER 31 2HB SER 31 -23.448 -3.054 -3.054 263 HG SER 31 HG SER 31 -20.832 -1.871 -1.871 264 HXT SER 31 HO OH 32 -26.300 -0.177 -0.177 Start of MODEL 5 1 1H CYS 1 3H CYS 1 -14.988 5.084 5.084 2 2H CYS 1 1H CYS 1 -14.372 6.616 6.616 3 3H CYS 1 2H CYS 1 -13.997 5.539 5.539 4 HA CYS 1 HA CYS 1 -12.075 5.646 5.646 5 1HB CYS 1 1HB CYS 1 -14.187 5.174 5.174 6 2HB CYS 1 2HB CYS 1 -12.442 5.280 5.280 7 HG CYS 1 HG CYS 1 -13.548 7.508 7.508 8 H SER 2 H SER 2 -10.827 3.763 3.763 9 HA SER 2 HA SER 2 -12.129 1.083 1.083 10 1HB SER 2 2HB SER 2 -9.743 0.348 0.348 11 2HB SER 2 1HB SER 2 -10.113 1.723 1.723 12 HG SER 2 HG SER 2 -8.106 1.953 1.953 13 H ILE 3 H ILE 3 -11.044 -0.730 -0.730 14 HA ILE 3 HA ILE 3 -11.481 -0.495 -0.495 15 HB ILE 3 HB ILE 3 -12.317 -2.479 -2.479 16 1HG1 ILE 3 1HG1 ILE 3 -11.582 -4.247 -4.247 17 2HG1 ILE 3 2HG1 ILE 3 -10.466 -3.092 -3.092 18 1HG2 ILE 3 3HG2 ILE 3 -10.192 -2.829 -2.829 19 2HG2 ILE 3 1HG2 ILE 3 -9.368 -3.413 -3.413 20 3HG2 ILE 3 2HG2 ILE 3 -10.767 -4.303 -4.303 21 1HD1 ILE 3 2HD1 ILE 3 -13.552 -2.725 -2.725 22 2HD1 ILE 3 3HD1 ILE 3 -12.645 -3.264 -3.264 23 3HD1 ILE 3 1HD1 ILE 3 -12.430 -1.612 -1.612 24 H LEU 4 H LEU 4 -8.643 -0.900 -0.900 25 HA LEU 4 HA LEU 4 -6.734 -0.638 -0.638 26 1HB LEU 4 1HB LEU 4 -6.179 -0.764 -0.764 27 2HB LEU 4 2HB LEU 4 -4.948 -0.714 -0.714 28 HG LEU 4 HG LEU 4 -6.960 -3.016 -3.016 29 1HD1 LEU 4 2HD2 LEU 4 -5.352 -2.841 -2.841 30 2HD1 LEU 4 3HD2 LEU 4 -3.973 -2.860 -2.860 31 3HD1 LEU 4 1HD2 LEU 4 -5.025 -4.286 -4.286 32 1HD2 LEU 4 3HD1 LEU 4 -4.455 -2.826 -2.826 33 2HD2 LEU 4 1HD1 LEU 4 -6.151 -2.904 -2.904 34 3HD2 LEU 4 2HD1 LEU 4 -5.423 -4.293 -4.293 35 H ASP 5 H ASP 5 -8.191 1.357 1.357 36 HA ASP 5 HA ASP 5 -6.778 3.857 3.857 37 1HB ASP 5 1HB ASP 5 -9.091 3.273 3.273 38 2HB ASP 5 2HB ASP 5 -9.792 3.496 3.496 39 HD2 ASP 5 HD2 ASP 5 -9.843 6.904 6.904 40 H ILE 6 H ILE 6 -9.118 3.404 3.404 41 HA ILE 6 HA ILE 6 -7.419 5.126 5.126 42 HB ILE 6 HB ILE 6 -10.231 4.007 4.007 43 1HG1 ILE 6 1HG1 ILE 6 -9.292 6.724 6.724 44 2HG1 ILE 6 2HG1 ILE 6 -10.294 5.541 5.541 45 1HG2 ILE 6 3HG2 ILE 6 -8.843 4.586 4.586 46 2HG2 ILE 6 1HG2 ILE 6 -8.529 6.205 6.205 47 3HG2 ILE 6 2HG2 ILE 6 -10.175 5.715 5.715 48 1HD1 ILE 6 2HD1 ILE 6 -12.142 5.901 5.901 49 2HD1 ILE 6 3HD1 ILE 6 -11.172 7.233 7.233 50 3HD1 ILE 6 1HD1 ILE 6 -11.743 7.337 7.337 51 H ARG 7 H ARG 7 -5.926 3.427 3.427 52 HA ARG 7 HA ARG 7 -6.081 1.013 1.013 53 1HB ARG 7 2HB ARG 7 -3.715 2.554 2.554 54 2HB ARG 7 1HB ARG 7 -3.518 0.989 0.989 55 1HG ARG 7 1HG ARG 7 -4.656 -0.211 -0.211 56 2HG ARG 7 2HG ARG 7 -5.688 1.098 1.098 57 1HD ARG 7 1HD ARG 7 -2.644 1.068 1.068 58 2HD ARG 7 2HD ARG 7 -3.866 0.384 0.384 59 HE ARG 7 HE ARG 7 -4.731 3.106 3.106 60 1HH1 ARG 7 2HH2 ARG 7 -2.227 1.541 1.541 61 2HH1 ARG 7 1HH2 ARG 7 -2.107 2.958 2.958 62 1HH2 ARG 7 1HH1 ARG 7 -4.548 4.663 4.663 63 2HH2 ARG 7 2HH1 ARG 7 -3.381 4.658 4.658 64 H GLN 8 H GLN 8 -6.607 3.394 3.394 65 HA GLN 8 HA GLN 8 -4.495 3.971 3.971 66 1HB GLN 8 1HB GLN 8 -7.539 4.417 4.417 67 2HB GLN 8 2HB GLN 8 -6.402 5.030 5.030 68 1HG GLN 8 1HG GLN 8 -5.153 6.298 6.298 69 2HG GLN 8 2HG GLN 8 -6.409 5.804 5.804 70 1HE2 GLN 8 2HE2 GLN 8 -7.277 8.841 8.841 71 2HE2 GLN 8 1HE2 GLN 8 -5.691 7.912 7.912 72 H GLY 9 H GLY 9 -3.694 2.072 2.072 73 1HA GLY 9 1HA GLY 9 -4.838 1.078 1.078 74 2HA GLY 9 2HA GLY 9 -4.572 -0.145 -0.145 75 HA PRO 10 HA PRO 10 -0.439 1.013 1.013 76 1HB PRO 10 2HB PRO 10 -0.345 -0.697 -0.697 77 2HB PRO 10 1HB PRO 10 -1.101 0.900 0.900 78 1HG PRO 10 1HG PRO 10 -2.466 -1.824 -1.824 79 2HG PRO 10 2HG PRO 10 -2.954 -0.533 -0.533 80 1HD PRO 10 1HD PRO 10 -4.158 -0.831 -0.831 81 2HD PRO 10 2HD PRO 10 -3.892 0.798 0.798 82 H LYS 11 H LYS 11 1.451 -0.076 -0.076 83 HA LYS 11 HA LYS 11 1.640 -2.970 -2.970 84 1HB LYS 11 1HB LYS 11 2.911 -0.787 -0.787 85 2HB LYS 11 2HB LYS 11 3.209 -2.503 -2.503 86 1HG LYS 11 1HG LYS 11 1.674 -2.470 -2.470 87 2HG LYS 11 2HG LYS 11 0.540 -2.702 -2.702 88 1HD LYS 11 1HD LYS 11 0.300 -0.111 -0.111 89 2HD LYS 11 2HD LYS 11 1.279 -0.022 -0.022 90 1HE LYS 11 1HE LYS 11 -0.446 -1.337 -1.337 91 2HE LYS 11 2HE LYS 11 -1.372 -1.638 -1.638 92 1HZ LYS 11 1HZ LYS 11 -1.625 0.795 0.795 93 2HZ LYS 11 2HZ LYS 11 -0.834 1.129 1.129 94 3HZ LYS 11 3HZ LYS 11 -2.304 0.389 0.389 95 H GLU 12 H GLU 12 3.858 -0.105 -0.105 96 HA GLU 12 HA GLU 12 5.956 -1.641 -1.641 97 1HB GLU 12 2HB GLU 12 5.681 1.378 1.378 98 2HB GLU 12 1HB GLU 12 7.081 0.674 0.674 99 1HG GLU 12 1HG GLU 12 7.557 -0.786 -0.786 100 2HG GLU 12 2HG GLU 12 6.122 -0.195 -0.195 101 HE1 GLU 12 HE2 GLU 12 7.503 2.814 2.814 102 HA PRO 13 HA PRO 13 5.054 0.611 0.611 103 1HB PRO 13 1HB PRO 13 2.657 2.400 2.400 104 2HB PRO 13 2HB PRO 13 4.356 2.874 2.874 105 1HG PRO 13 1HG PRO 13 3.034 3.567 3.567 106 2HG PRO 13 2HG PRO 13 4.763 3.125 3.125 107 1HD PRO 13 1HD PRO 13 2.363 1.209 1.209 108 2HD PRO 13 2HD PRO 13 3.625 1.553 1.553 109 H PHE 14 H PHE 14 2.685 1.289 1.289 110 HA PHE 14 HA PHE 14 0.513 -0.346 -0.346 111 1HB PHE 14 1HB PHE 14 0.627 -2.116 -2.116 112 2HB PHE 14 2HB PHE 14 2.202 -2.172 -2.172 113 HD1 PHE 14 HD2 PHE 14 3.815 -0.201 -0.201 114 HD2 PHE 14 HD1 PHE 14 0.843 -3.089 -3.089 115 HE1 PHE 14 HE2 PHE 14 4.869 -0.409 -0.409 116 HE2 PHE 14 HE1 PHE 14 1.934 -3.308 -3.308 117 HZ PHE 14 HZ PHE 14 3.946 -1.970 -1.970 118 H ARG 15 H ARG 15 0.519 2.123 2.123 119 HA ARG 15 HA ARG 15 -0.856 2.831 2.831 120 1HB ARG 15 1HB ARG 15 1.796 3.839 3.839 121 2HB ARG 15 2HB ARG 15 0.698 5.131 5.131 122 1HG ARG 15 1HG ARG 15 1.373 5.680 5.680 123 2HG ARG 15 2HG ARG 15 -0.115 4.888 4.888 124 1HD ARG 15 1HD ARG 15 2.753 3.703 3.703 125 2HD ARG 15 2HD ARG 15 1.801 4.361 4.361 126 HE ARG 15 HE ARG 15 0.670 1.899 1.899 127 1HH1 ARG 15 2HH2 ARG 15 2.304 3.032 3.032 128 2HH1 ARG 15 1HH2 ARG 15 2.016 1.429 1.429 129 1HH2 ARG 15 1HH1 ARG 15 0.450 0.180 0.180 130 2HH2 ARG 15 2HH1 ARG 15 1.005 -0.120 -0.120 131 H ASP 16 H ASP 16 -0.847 3.459 3.459 132 HA ASP 16 HA ASP 16 -3.668 4.334 4.334 133 1HB ASP 16 1HB ASP 16 -2.104 4.949 4.949 134 2HB ASP 16 2HB ASP 16 -2.250 3.263 3.263 135 HD1 ASP 16 HD2 ASP 16 -5.200 5.924 5.924 136 H TYR 17 H TYR 17 -2.195 1.634 1.634 137 HA TYR 17 HA TYR 17 -4.337 -0.320 -0.320 138 1HB TYR 17 1HB TYR 17 -2.388 -1.655 -1.655 139 2HB TYR 17 2HB TYR 17 -1.476 -0.775 -0.775 140 HD1 TYR 17 HD1 TYR 17 -4.252 -3.324 -3.324 141 HD2 TYR 17 HD2 TYR 17 -1.263 -1.490 -1.490 142 HE1 TYR 17 HE1 TYR 17 -4.779 -4.882 -4.882 143 HE2 TYR 17 HE2 TYR 17 -1.776 -3.037 -3.037 144 HH TYR 17 HH TYR 17 -3.166 -4.686 -4.686 145 H VAL 18 H VAL 18 -2.363 0.617 0.617 146 HA VAL 18 HA VAL 18 -4.173 -0.032 -0.032 147 HB VAL 18 HB VAL 18 -1.805 1.060 1.060 148 1HG1 VAL 18 2HG1 VAL 18 -2.624 3.322 3.322 149 2HG1 VAL 18 3HG1 VAL 18 -3.203 3.685 3.685 150 3HG1 VAL 18 1HG1 VAL 18 -1.454 3.343 3.343 151 1HG2 VAL 18 3HG2 VAL 18 -3.055 0.326 0.326 152 2HG2 VAL 18 1HG2 VAL 18 -2.079 1.811 1.811 153 3HG2 VAL 18 2HG2 VAL 18 -3.841 1.930 1.930 154 H ASP 19 H ASP 19 -4.487 2.982 2.982 155 HA ASP 19 HA ASP 19 -6.341 4.035 4.035 156 1HB ASP 19 2HB ASP 19 -4.679 5.255 5.255 157 2HB ASP 19 1HB ASP 19 -6.064 5.102 5.102 158 HD1 ASP 19 HD2 ASP 19 -6.123 7.635 7.635 159 H ARG 20 H ARG 20 -6.606 2.455 2.455 160 HA ARG 20 HA ARG 20 -9.423 2.575 2.575 161 1HB ARG 20 1HB ARG 20 -7.212 2.810 2.810 162 2HB ARG 20 2HB ARG 20 -6.828 1.181 1.181 163 1HG ARG 20 1HG ARG 20 -8.823 0.331 0.331 164 2HG ARG 20 2HG ARG 20 -9.355 1.998 1.998 165 1HD ARG 20 1HD ARG 20 -7.089 2.493 2.493 166 2HD ARG 20 2HD ARG 20 -6.662 0.786 0.786 167 HE ARG 20 HE ARG 20 -9.085 0.580 0.580 168 1HH1 ARG 20 2HH2 ARG 20 -6.280 2.651 2.651 169 2HH1 ARG 20 1HH2 ARG 20 -6.635 2.539 2.539 170 1HH2 ARG 20 1HH1 ARG 20 -9.340 0.547 0.547 171 2HH2 ARG 20 2HH1 ARG 20 -8.174 1.455 1.455 172 H PHE 21 H PHE 21 -7.052 0.136 0.136 173 HA PHE 21 HA PHE 21 -8.911 -1.932 -1.932 174 1HB PHE 21 1HB PHE 21 -6.303 -1.929 -1.929 175 2HB PHE 21 2HB PHE 21 -6.302 -1.001 -1.001 176 HD1 PHE 21 HD1 PHE 21 -7.375 -4.326 -4.326 177 HD2 PHE 21 HD2 PHE 21 -6.438 -2.097 -2.097 178 HE1 PHE 21 HE1 PHE 21 -7.347 -6.412 -6.412 179 HE2 PHE 21 HE2 PHE 21 -6.414 -4.192 -4.192 180 HZ PHE 21 HZ PHE 21 -6.861 -6.350 -6.350 181 H TYR 22 H TYR 22 -7.673 0.755 0.755 182 HA TYR 22 HA TYR 22 -9.499 0.266 0.266 183 1HB TYR 22 1HB TYR 22 -7.264 1.619 1.619 184 2HB TYR 22 2HB TYR 22 -8.128 2.948 2.948 185 HD1 TYR 22 HD1 TYR 22 -8.157 0.639 0.639 186 HD2 TYR 22 HD2 TYR 22 -9.150 4.551 4.551 187 HE1 TYR 22 HE1 TYR 22 -8.742 1.360 1.360 188 HE2 TYR 22 HE2 TYR 22 -9.707 5.270 5.270 189 HH TYR 22 HH TYR 22 -9.092 3.221 3.221 190 H LYS 23 H LYS 23 -10.148 2.514 2.514 191 HA LYS 23 HA LYS 23 -12.843 3.033 3.033 192 1HB LYS 23 2HB LYS 23 -11.657 4.662 4.662 193 2HB LYS 23 1HB LYS 23 -11.619 3.383 3.383 194 1HG LYS 23 1HG LYS 23 -13.288 5.072 5.072 195 2HG LYS 23 2HG LYS 23 -14.123 3.589 3.589 196 1HD LYS 23 1HD LYS 23 -14.021 4.926 4.926 197 2HD LYS 23 2HD LYS 23 -14.054 6.251 6.251 198 1HE LYS 23 1HE LYS 23 -16.330 5.860 5.860 199 2HE LYS 23 2HE LYS 23 -16.109 5.173 5.173 200 1HZ LYS 23 1HZ LYS 23 -15.660 2.930 2.930 201 2HZ LYS 23 2HZ LYS 23 -16.395 3.653 3.653 202 3HZ LYS 23 3HZ LYS 23 -17.234 3.419 3.419 203 H THR 24 H THR 24 -11.631 0.630 0.630 204 HA THR 24 HA THR 24 -14.106 -0.803 -0.803 205 HB THR 24 HB THR 24 -11.375 -1.990 -1.990 206 HG1 THR 24 HG1 THR 24 -11.303 -0.616 -0.616 207 1HG2 THR 24 3HG2 THR 24 -13.838 -3.160 -3.160 208 2HG2 THR 24 1HG2 THR 24 -12.195 -3.841 -3.841 209 3HG2 THR 24 2HG2 THR 24 -13.075 -3.842 -3.842 210 H LEU 25 H LEU 25 -11.712 -1.490 -1.490 211 HA LEU 25 HA LEU 25 -13.449 -2.950 -2.950 212 1HB LEU 25 1HB LEU 25 -10.942 -2.633 -2.633 213 2HB LEU 25 2HB LEU 25 -11.161 -0.967 -0.967 214 HG LEU 25 HG LEU 25 -10.479 -2.638 -2.638 215 1HD1 LEU 25 1HD2 LEU 25 -11.346 -0.372 -0.372 216 2HD1 LEU 25 2HD2 LEU 25 -12.995 -1.022 -1.022 217 3HD1 LEU 25 3HD2 LEU 25 -11.747 -1.594 -1.594 218 1HD2 LEU 25 2HD1 LEU 25 -12.053 -4.515 -4.515 219 2HD2 LEU 25 3HD1 LEU 25 -12.136 -4.067 -4.067 220 3HD2 LEU 25 1HD1 LEU 25 -13.424 -3.551 -3.551 221 H ARG 26 H ARG 26 -13.157 0.737 0.737 222 HA ARG 26 HA ARG 26 -15.592 0.807 0.807 223 1HB ARG 26 1HB ARG 26 -13.936 2.999 2.999 224 2HB ARG 26 2HB ARG 26 -15.383 3.388 3.388 225 1HG ARG 26 1HG ARG 26 -14.398 2.372 2.372 226 2HG ARG 26 2HG ARG 26 -12.883 2.073 2.073 227 1HD ARG 26 1HD ARG 26 -12.584 4.494 4.494 228 2HD ARG 26 2HD ARG 26 -14.108 4.912 4.912 229 HE ARG 26 HE ARG 26 -11.590 3.883 3.883 230 1HH1 ARG 26 2HH2 ARG 26 -14.976 4.635 4.635 231 2HH1 ARG 26 1HH2 ARG 26 -14.713 4.841 4.841 232 1HH2 ARG 26 1HH1 ARG 26 -11.334 4.246 4.246 233 2HH2 ARG 26 2HH1 ARG 26 -12.734 4.612 4.612 234 H ALA 27 H ALA 27 -15.602 -0.224 -0.224 235 HA ALA 27 HA ALA 27 -18.460 0.580 0.580 236 1HB ALA 27 2HB ALA 27 -17.119 0.880 0.880 237 2HB ALA 27 3HB ALA 27 -16.632 -0.827 -0.827 238 3HB ALA 27 1HB ALA 27 -18.336 -0.395 -0.395 239 H GLU 28 H GLU 28 -16.291 -2.323 -2.323 240 HA GLU 28 HA GLU 28 -18.360 -4.270 -4.270 241 1HB GLU 28 1HB GLU 28 -15.507 -4.025 -4.025 242 2HB GLU 28 2HB GLU 28 -16.490 -5.469 -5.469 243 1HG GLU 28 2HG GLU 28 -16.475 -5.782 -5.782 244 2HG GLU 28 1HG GLU 28 -15.604 -4.289 -4.289 245 HE2 GLU 28 HE2 GLU 28 -13.641 -7.563 -7.563 246 H GLN 29 H GLN 29 -16.623 -2.195 -2.195 247 HA GLN 29 HA GLN 29 -18.498 -2.673 -2.673 248 1HB GLN 29 2HB GLN 29 -16.779 -0.158 -0.158 249 2HB GLN 29 1HB GLN 29 -17.641 -0.488 -0.488 250 1HG GLN 29 2HG GLN 29 -16.190 -2.592 -2.592 251 2HG GLN 29 1HG GLN 29 -15.241 -2.082 -2.082 252 1HE2 GLN 29 2HE2 GLN 29 -14.164 -0.447 -0.447 253 2HE2 GLN 29 1HE2 GLN 29 -15.177 -1.975 -1.975 254 H ALA 30 H ALA 30 -18.626 -0.451 -0.451 255 HA ALA 30 HA ALA 30 -19.870 1.530 1.530 256 1HB ALA 30 1HB ALA 30 -21.685 -0.216 -0.216 257 2HB ALA 30 2HB ALA 30 -22.103 0.024 0.024 258 3HB ALA 30 3HB ALA 30 -22.339 1.343 1.343 259 H SER 31 H SER 31 -18.374 2.701 2.701 260 HA SER 31 HA SER 31 -19.718 4.435 4.435 261 1HB SER 31 1HB SER 31 -17.528 2.411 2.411 262 2HB SER 31 2HB SER 31 -17.998 3.811 3.811 263 HG SER 31 HG SER 31 -20.081 2.189 2.189 264 HXT SER 31 HO OH 32 -17.551 6.618 6.618 Start of MODEL 6 1 1H CYS 1 2H CYS 1 13.332 8.585 8.585 2 2H CYS 1 3H CYS 1 14.254 9.718 9.718 3 3H CYS 1 1H CYS 1 14.932 8.298 8.298 4 HA CYS 1 HA CYS 1 15.581 10.081 10.081 5 1HB CYS 1 1HB CYS 1 12.501 10.560 10.560 6 2HB CYS 1 2HB CYS 1 13.621 11.399 11.399 7 HG CYS 1 HG CYS 1 12.998 12.975 12.975 8 H SER 2 H SER 2 14.647 10.137 10.137 9 HA SER 2 HA SER 2 14.379 7.171 7.171 10 1HB SER 2 1HB SER 2 15.866 7.724 7.724 11 2HB SER 2 2HB SER 2 16.643 8.106 8.106 12 HG SER 2 HG SER 2 16.910 9.781 9.781 13 H ILE 3 H ILE 3 14.094 10.039 10.039 14 HA ILE 3 HA ILE 3 11.992 8.836 8.836 15 HB ILE 3 HB ILE 3 13.757 10.444 10.444 16 1HG1 ILE 3 1HG1 ILE 3 12.295 11.707 11.707 17 2HG1 ILE 3 2HG1 ILE 3 10.858 11.185 11.185 18 1HG2 ILE 3 3HG2 ILE 3 13.470 12.234 12.234 19 2HG2 ILE 3 1HG2 ILE 3 11.891 12.670 12.670 20 3HG2 ILE 3 2HG2 ILE 3 13.391 12.885 12.885 21 1HD1 ILE 3 1HD1 ILE 3 12.918 9.283 9.283 22 2HD1 ILE 3 2HD1 ILE 3 11.359 9.787 9.787 23 3HD1 ILE 3 3HD1 ILE 3 11.388 8.770 8.770 24 H LEU 4 H LEU 4 11.469 11.283 11.283 25 HA LEU 4 HA LEU 4 8.434 10.877 10.877 26 1HB LEU 4 1HB LEU 4 8.182 12.832 12.832 27 2HB LEU 4 2HB LEU 4 9.088 13.212 13.212 28 HG LEU 4 HG LEU 4 11.254 13.167 13.167 29 1HD1 LEU 4 3HD2 LEU 4 9.328 12.979 12.979 30 2HD1 LEU 4 1HD2 LEU 4 11.046 13.434 13.434 31 3HD1 LEU 4 2HD2 LEU 4 10.595 11.806 11.806 32 1HD2 LEU 4 2HD1 LEU 4 10.060 15.294 15.294 33 2HD2 LEU 4 3HD1 LEU 4 10.826 15.406 15.406 34 3HD2 LEU 4 1HD1 LEU 4 9.067 15.156 15.156 35 H ASP 5 H ASP 5 10.260 8.955 8.955 36 HA ASP 5 HA ASP 5 8.929 8.236 8.236 37 1HB ASP 5 1HB ASP 5 11.470 8.867 8.867 38 2HB ASP 5 2HB ASP 5 11.783 7.381 7.381 39 HD1 ASP 5 HD2 ASP 5 10.737 5.490 5.490 40 H ILE 6 H ILE 6 10.767 6.513 6.513 41 HA ILE 6 HA ILE 6 8.451 4.544 4.544 42 HB ILE 6 HB ILE 6 11.090 4.704 4.704 43 1HG1 ILE 6 2HG1 ILE 6 10.288 3.009 3.009 44 2HG1 ILE 6 1HG1 ILE 6 11.663 4.064 4.064 45 1HG2 ILE 6 1HG2 ILE 6 9.055 3.695 3.695 46 2HG2 ILE 6 2HG2 ILE 6 8.817 2.562 2.562 47 3HG2 ILE 6 3HG2 ILE 6 10.275 2.469 2.469 48 1HD1 ILE 6 2HD1 ILE 6 12.664 2.497 2.497 49 2HD1 ILE 6 3HD1 ILE 6 11.342 1.351 1.351 50 3HD1 ILE 6 1HD1 ILE 6 12.499 1.794 1.794 51 H ARG 7 H ARG 7 7.298 6.477 6.477 52 HA ARG 7 HA ARG 7 7.512 8.260 8.260 53 1HB ARG 7 2HB ARG 7 6.740 8.659 8.659 54 2HB ARG 7 1HB ARG 7 5.217 7.873 7.873 55 1HG ARG 7 1HG ARG 7 4.557 9.714 9.714 56 2HG ARG 7 2HG ARG 7 6.195 10.316 10.316 57 1HD ARG 7 1HD ARG 7 4.937 11.819 11.819 58 2HD ARG 7 2HD ARG 7 6.202 11.048 11.048 59 HE ARG 7 HE ARG 7 3.268 10.068 10.068 60 1HH1 ARG 7 2HH2 ARG 7 6.162 10.807 10.807 61 2HH1 ARG 7 1HH2 ARG 7 5.224 10.676 10.676 62 1HH2 ARG 7 1HH1 ARG 7 2.314 9.848 9.848 63 2HH2 ARG 7 2HH1 ARG 7 3.179 10.115 10.115 64 H GLN 8 H GLN 8 6.631 5.338 5.338 65 HA GLN 8 HA GLN 8 5.680 4.198 4.198 66 1HB GLN 8 1HB GLN 8 6.065 7.059 7.059 67 2HB GLN 8 2HB GLN 8 5.718 5.678 5.678 68 1HG GLN 8 2HG GLN 8 7.746 4.477 4.477 69 2HG GLN 8 1HG GLN 8 8.098 5.641 5.641 70 1HE2 GLN 8 2HE2 GLN 8 9.749 7.803 7.803 71 2HE2 GLN 8 1HE2 GLN 8 9.108 7.597 7.597 72 H GLY 9 H GLY 9 3.683 3.883 3.883 73 1HA GLY 9 1HA GLY 9 1.208 5.266 5.266 74 2HA GLY 9 2HA GLY 9 1.193 4.410 4.410 75 HA PRO 10 HA PRO 10 -0.238 1.019 1.019 76 1HB PRO 10 2HB PRO 10 -0.248 -1.176 -1.176 77 2HB PRO 10 1HB PRO 10 -1.308 0.217 0.217 78 1HG PRO 10 1HG PRO 10 1.380 -0.311 -0.311 79 2HG PRO 10 2HG PRO 10 -0.168 0.096 0.096 80 1HD PRO 10 1HD PRO 10 1.764 2.013 2.013 81 2HD PRO 10 2HD PRO 10 0.018 2.409 2.409 82 H LYS 11 H LYS 11 0.304 -0.662 -0.662 83 HA LYS 11 HA LYS 11 1.397 -2.503 -2.503 84 1HB LYS 11 1HB LYS 11 2.703 -4.018 -4.018 85 2HB LYS 11 2HB LYS 11 1.450 -3.485 -3.485 86 1HG LYS 11 1HG LYS 11 3.092 -2.207 -2.207 87 2HG LYS 11 2HG LYS 11 4.383 -2.514 -2.514 88 1HD LYS 11 1HD LYS 11 4.120 -4.995 -4.995 89 2HD LYS 11 2HD LYS 11 2.803 -4.689 -4.689 90 1HE LYS 11 1HE LYS 11 4.423 -3.358 -3.358 91 2HE LYS 11 2HE LYS 11 5.735 -3.692 -3.692 92 1HZ LYS 11 2HZ LYS 11 4.149 -5.830 -5.830 93 2HZ LYS 11 3HZ LYS 11 5.686 -5.392 -5.392 94 3HZ LYS 11 1HZ LYS 11 5.374 -6.135 -6.135 95 H GLU 12 H GLU 12 3.807 -0.222 -0.222 96 HA GLU 12 HA GLU 12 5.816 -0.751 -0.751 97 1HB GLU 12 2HB GLU 12 6.233 0.317 0.317 98 2HB GLU 12 1HB GLU 12 5.403 1.769 1.769 99 1HG GLU 12 1HG GLU 12 7.151 2.135 2.135 100 2HG GLU 12 2HG GLU 12 7.914 0.594 0.594 101 HE2 GLU 12 HE2 GLU 12 8.991 3.053 3.053 102 HA PRO 13 HA PRO 13 3.842 3.151 3.151 103 1HB PRO 13 1HB PRO 13 0.895 2.375 2.375 104 2HB PRO 13 2HB PRO 13 1.566 4.014 4.014 105 1HG PRO 13 1HG PRO 13 0.952 3.359 3.359 106 2HG PRO 13 2HG PRO 13 2.556 4.084 4.084 107 1HD PRO 13 1HD PRO 13 1.855 1.108 1.108 108 2HD PRO 13 2HD PRO 13 3.154 2.044 2.044 109 H PHE 14 H PHE 14 1.879 0.231 0.231 110 HA PHE 14 HA PHE 14 0.348 -0.530 -0.530 111 1HB PHE 14 1HB PHE 14 3.125 -0.483 -0.483 112 2HB PHE 14 2HB PHE 14 1.758 -1.048 -1.048 113 HD1 PHE 14 HD1 PHE 14 3.801 -1.795 -1.795 114 HD2 PHE 14 HD2 PHE 14 0.749 -3.231 -3.231 115 HE1 PHE 14 HE1 PHE 14 3.937 -4.025 -4.025 116 HE2 PHE 14 HE2 PHE 14 0.889 -5.450 -5.450 117 HZ PHE 14 HZ PHE 14 2.480 -5.857 -5.857 118 H ARG 15 H ARG 15 1.300 2.612 2.612 119 HA ARG 15 HA ARG 15 -0.891 2.777 2.777 120 1HB ARG 15 1HB ARG 15 1.060 4.927 4.927 121 2HB ARG 15 2HB ARG 15 0.058 5.082 5.082 122 1HG ARG 15 1HG ARG 15 2.485 3.187 3.187 123 2HG ARG 15 2HG ARG 15 2.449 4.730 4.730 124 1HD ARG 15 1HD ARG 15 2.414 3.193 3.193 125 2HD ARG 15 2HD ARG 15 0.755 3.803 3.803 126 HE ARG 15 HE ARG 15 0.604 1.485 1.485 127 1HH1 ARG 15 2HH2 ARG 15 1.676 1.971 1.971 128 2HH1 ARG 15 1HH2 ARG 15 1.218 0.264 0.264 129 1HH2 ARG 15 1HH1 ARG 15 0.118 -0.395 -0.395 130 2HH2 ARG 15 2HH1 ARG 15 0.380 -1.020 -1.020 131 H ASP 16 H ASP 16 -0.848 3.448 3.448 132 HA ASP 16 HA ASP 16 -3.601 4.560 4.560 133 1HB ASP 16 1HB ASP 16 -2.002 5.203 5.203 134 2HB ASP 16 2HB ASP 16 -2.085 3.523 3.523 135 HD1 ASP 16 HD2 ASP 16 -5.270 5.967 5.967 136 H TYR 17 H TYR 17 -2.263 1.715 1.715 137 HA TYR 17 HA TYR 17 -4.548 -0.017 -0.017 138 1HB TYR 17 1HB TYR 17 -2.752 -1.391 -1.391 139 2HB TYR 17 2HB TYR 17 -1.664 -0.750 -0.750 140 HD1 TYR 17 HD2 TYR 17 -4.676 -3.022 -3.022 141 HD2 TYR 17 HD1 TYR 17 -1.242 -1.862 -1.862 142 HE1 TYR 17 HE2 TYR 17 -5.242 -4.693 -4.693 143 HE2 TYR 17 HE1 TYR 17 -1.815 -3.533 -3.533 144 HH TYR 17 HH TYR 17 -4.868 -5.287 -5.287 145 H VAL 18 H VAL 18 -2.391 0.589 0.589 146 HA VAL 18 HA VAL 18 -4.174 -0.142 -0.142 147 HB VAL 18 HB VAL 18 -1.836 1.015 1.015 148 1HG1 VAL 18 2HG1 VAL 18 -2.710 3.287 3.287 149 2HG1 VAL 18 3HG1 VAL 18 -3.311 3.570 3.570 150 3HG1 VAL 18 1HG1 VAL 18 -1.548 3.300 3.300 151 1HG2 VAL 18 3HG2 VAL 18 -3.086 0.160 0.160 152 2HG2 VAL 18 1HG2 VAL 18 -2.158 1.657 1.657 153 3HG2 VAL 18 2HG2 VAL 18 -3.917 1.735 1.735 154 H ASP 19 H ASP 19 -4.532 2.878 2.878 155 HA ASP 19 HA ASP 19 -6.397 3.895 3.895 156 1HB ASP 19 2HB ASP 19 -4.752 5.193 5.193 157 2HB ASP 19 1HB ASP 19 -6.065 5.006 5.006 158 HD2 ASP 19 HD2 ASP 19 -7.859 7.607 7.607 159 H ARG 20 H ARG 20 -6.636 2.355 2.355 160 HA ARG 20 HA ARG 20 -9.462 2.399 2.399 161 1HB ARG 20 1HB ARG 20 -7.366 2.610 2.610 162 2HB ARG 20 2HB ARG 20 -6.821 1.069 1.069 163 1HG ARG 20 1HG ARG 20 -8.872 -0.050 -0.050 164 2HG ARG 20 2HG ARG 20 -9.434 1.525 1.525 165 1HD ARG 20 1HD ARG 20 -7.347 1.854 1.854 166 2HD ARG 20 2HD ARG 20 -6.653 0.360 0.360 167 HE ARG 20 HE ARG 20 -8.799 0.679 0.679 168 1HH1 ARG 20 2HH2 ARG 20 -7.447 -1.617 -1.617 169 2HH1 ARG 20 1HH2 ARG 20 -8.002 -3.047 -3.047 170 1HH2 ARG 20 1HH1 ARG 20 -9.422 -0.945 -0.945 171 2HH2 ARG 20 2HH1 ARG 20 -9.063 -2.651 -2.651 172 H PHE 21 H PHE 21 -7.076 -0.013 -0.013 173 HA PHE 21 HA PHE 21 -8.974 -2.055 -2.055 174 1HB PHE 21 1HB PHE 21 -6.324 -2.052 -2.052 175 2HB PHE 21 2HB PHE 21 -6.339 -1.293 -1.293 176 HD1 PHE 21 HD2 PHE 21 -7.518 -4.392 -4.392 177 HD2 PHE 21 HD1 PHE 21 -6.478 -2.679 -2.679 178 HE1 PHE 21 HE2 PHE 21 -7.520 -6.637 -6.637 179 HE2 PHE 21 HE1 PHE 21 -6.479 -4.927 -4.927 180 HZ PHE 21 HZ PHE 21 -6.994 -6.907 -6.907 181 H TYR 22 H TYR 22 -7.662 0.610 0.610 182 HA TYR 22 HA TYR 22 -9.494 0.161 0.161 183 1HB TYR 22 1HB TYR 22 -7.240 1.430 1.430 184 2HB TYR 22 2HB TYR 22 -7.997 2.766 2.766 185 HD1 TYR 22 HD1 TYR 22 -8.434 0.580 0.580 186 HD2 TYR 22 HD2 TYR 22 -9.001 4.483 4.483 187 HE1 TYR 22 HE1 TYR 22 -9.331 1.397 1.397 188 HE2 TYR 22 HE2 TYR 22 -9.867 5.296 5.296 189 HH TYR 22 HH TYR 22 -10.024 4.791 4.791 190 H LYS 23 H LYS 23 -10.047 2.375 2.375 191 HA LYS 23 HA LYS 23 -12.721 3.011 3.011 192 1HB LYS 23 2HB LYS 23 -11.412 4.477 4.477 193 2HB LYS 23 1HB LYS 23 -11.527 3.159 3.159 194 1HG LYS 23 1HG LYS 23 -13.007 4.992 4.992 195 2HG LYS 23 2HG LYS 23 -13.945 3.551 3.551 196 1HD LYS 23 1HD LYS 23 -13.646 5.729 5.729 197 2HD LYS 23 2HD LYS 23 -14.796 5.893 5.893 198 1HE LYS 23 1HE LYS 23 -15.881 3.654 3.654 199 2HE LYS 23 2HE LYS 23 -14.806 3.564 3.564 200 1HZ LYS 23 1HZ LYS 23 -15.741 5.753 5.753 201 2HZ LYS 23 2HZ LYS 23 -16.861 5.710 5.710 202 3HZ LYS 23 3HZ LYS 23 -16.839 4.530 4.530 203 H THR 24 H THR 24 -11.569 0.439 0.439 204 HA THR 24 HA THR 24 -14.097 -0.907 -0.907 205 HB THR 24 HB THR 24 -11.416 -2.187 -2.187 206 HG1 THR 24 HG1 THR 24 -11.311 -0.844 -0.844 207 1HG2 THR 24 2HG2 THR 24 -13.871 -3.347 -3.347 208 2HG2 THR 24 3HG2 THR 24 -12.253 -4.087 -4.087 209 3HG2 THR 24 1HG2 THR 24 -13.202 -3.965 -3.965 210 H LEU 25 H LEU 25 -11.780 -1.575 -1.575 211 HA LEU 25 HA LEU 25 -13.638 -2.802 -2.802 212 1HB LEU 25 1HB LEU 25 -11.123 -2.641 -2.641 213 2HB LEU 25 2HB LEU 25 -11.227 -0.927 -0.927 214 HG LEU 25 HG LEU 25 -10.710 -2.457 -2.457 215 1HD1 LEU 25 3HD2 LEU 25 -11.390 -0.084 -0.084 216 2HD1 LEU 25 1HD2 LEU 25 -13.092 -0.568 -0.568 217 3HD1 LEU 25 2HD2 LEU 25 -11.920 -1.134 -1.134 218 1HD2 LEU 25 3HD1 LEU 25 -12.402 -4.266 -4.266 219 2HD2 LEU 25 1HD1 LEU 25 -12.516 -3.611 -3.611 220 3HD2 LEU 25 2HD1 LEU 25 -13.717 -3.146 -3.146 221 H ARG 26 H ARG 26 -13.086 0.846 0.846 222 HA ARG 26 HA ARG 26 -15.511 1.172 1.172 223 1HB ARG 26 1HB ARG 26 -13.769 3.232 3.232 224 2HB ARG 26 2HB ARG 26 -15.075 3.704 3.704 225 1HG ARG 26 2HG ARG 26 -12.521 2.250 2.250 226 2HG ARG 26 1HG ARG 26 -12.827 3.969 3.969 227 1HD ARG 26 1HD ARG 26 -14.732 3.565 3.565 228 2HD ARG 26 2HD ARG 26 -14.572 1.814 1.814 229 HE ARG 26 HE ARG 26 -11.991 3.036 3.036 230 1HH1 ARG 26 2HH2 ARG 26 -15.014 1.804 1.804 231 2HH1 ARG 26 1HH2 ARG 26 -14.256 1.317 1.317 232 1HH2 ARG 26 1HH1 ARG 26 -11.200 2.600 2.600 233 2HH2 ARG 26 2HH1 ARG 26 -12.183 1.823 1.823 234 H ALA 27 H ALA 27 -15.602 0.029 0.029 235 HA ALA 27 HA ALA 27 -18.416 0.999 0.999 236 1HB ALA 27 2HB ALA 27 -17.149 1.339 1.339 237 2HB ALA 27 3HB ALA 27 -16.706 -0.383 -0.383 238 3HB ALA 27 1HB ALA 27 -18.405 0.104 0.104 239 H GLU 28 H GLU 28 -16.424 -2.026 -2.026 240 HA GLU 28 HA GLU 28 -18.633 -3.817 -3.817 241 1HB GLU 28 1HB GLU 28 -15.758 -3.763 -3.763 242 2HB GLU 28 2HB GLU 28 -16.859 -5.112 -5.112 243 1HG GLU 28 2HG GLU 28 -16.963 -5.455 -5.455 244 2HG GLU 28 1HG GLU 28 -15.847 -4.133 -4.133 245 HE1 GLU 28 HE2 GLU 28 -13.067 -5.859 -5.859 246 H GLN 29 H GLN 29 -16.840 -1.707 -1.707 247 HA GLN 29 HA GLN 29 -18.458 -2.211 -2.211 248 1HB GLN 29 1HB GLN 29 -16.946 0.322 0.322 249 2HB GLN 29 2HB GLN 29 -17.668 0.181 0.181 250 1HG GLN 29 1HG GLN 29 -15.451 -1.748 -1.748 251 2HG GLN 29 2HG GLN 29 -15.124 -0.239 -0.239 252 1HE2 GLN 29 2HE2 GLN 29 -16.289 -3.277 -3.277 253 2HE2 GLN 29 1HE2 GLN 29 -16.441 -3.434 -3.434 254 H ALA 30 H ALA 30 -18.887 0.222 0.222 255 HA ALA 30 HA ALA 30 -21.267 1.442 1.442 256 1HB ALA 30 2HB ALA 30 -19.712 2.505 2.505 257 2HB ALA 30 3HB ALA 30 -20.407 1.384 1.384 258 3HB ALA 30 1HB ALA 30 -21.429 2.598 2.598 259 H SER 31 H SER 31 -20.948 -1.410 -1.410 260 HA SER 31 HA SER 31 -23.631 -1.376 -1.376 261 1HB SER 31 1HB SER 31 -21.556 -3.658 -3.658 262 2HB SER 31 2HB SER 31 -22.969 -3.746 -3.746 263 HG SER 31 HG SER 31 -20.775 -1.926 -1.926 264 HXT SER 31 HO OH 32 -24.217 -0.895 -0.895 Start of MODEL 7 1 1H CYS 1 2H CYS 1 14.884 -9.750 -9.750 2 2H CYS 1 3H CYS 1 15.365 -8.265 -8.265 3 3H CYS 1 1H CYS 1 16.447 -9.519 -9.519 4 HA CYS 1 HA CYS 1 15.804 -9.233 -9.233 5 1HB CYS 1 1HB CYS 1 13.680 -7.987 -7.987 6 2HB CYS 1 2HB CYS 1 12.928 -9.499 -9.499 7 HG CYS 1 HG CYS 1 11.977 -8.876 -8.876 8 H SER 2 H SER 2 15.988 -11.090 -11.090 9 HA SER 2 HA SER 2 15.481 -13.806 -13.806 10 1HB SER 2 2HB SER 2 17.509 -14.609 -14.609 11 2HB SER 2 1HB SER 2 17.942 -13.103 -13.103 12 HG SER 2 HG SER 2 17.527 -12.146 -12.146 13 H ILE 3 H ILE 3 15.783 -15.465 -15.465 14 HA ILE 3 HA ILE 3 13.333 -15.242 -15.242 15 HB ILE 3 HB ILE 3 13.991 -17.383 -17.383 16 1HG1 ILE 3 2HG1 ILE 3 13.566 -18.939 -18.939 17 2HG1 ILE 3 1HG1 ILE 3 13.703 -17.580 -17.580 18 1HG2 ILE 3 2HG2 ILE 3 16.492 -17.303 -17.303 19 2HG2 ILE 3 3HG2 ILE 3 16.158 -17.621 -17.621 20 3HG2 ILE 3 1HG2 ILE 3 15.742 -18.840 -18.840 21 1HD1 ILE 3 1HD1 ILE 3 11.592 -17.808 -17.808 22 2HD1 ILE 3 2HD1 ILE 3 11.308 -18.191 -18.191 23 3HD1 ILE 3 3HD1 ILE 3 11.650 -16.519 -16.519 24 H LEU 4 H LEU 4 16.805 -14.881 -14.881 25 HA LEU 4 HA LEU 4 16.337 -14.550 -14.550 26 1HB LEU 4 1HB LEU 4 18.890 -14.327 -14.327 27 2HB LEU 4 2HB LEU 4 18.879 -14.203 -14.203 28 HG LEU 4 HG LEU 4 18.066 -16.752 -16.752 29 1HD1 LEU 4 2HD2 LEU 4 20.488 -16.206 -16.206 30 2HD1 LEU 4 3HD2 LEU 4 20.708 -16.068 -16.068 31 3HD1 LEU 4 1HD2 LEU 4 20.290 -17.637 -17.637 32 1HD2 LEU 4 1HD1 LEU 4 18.568 -16.294 -16.294 33 2HD2 LEU 4 2HD1 LEU 4 16.998 -16.665 -16.665 34 3HD2 LEU 4 3HD1 LEU 4 18.290 -17.875 -17.875 35 H ASP 5 H ASP 5 15.050 -12.742 -12.742 36 HA ASP 5 HA ASP 5 16.196 -10.016 -10.016 37 1HB ASP 5 1HB ASP 5 14.650 -10.694 -10.694 38 2HB ASP 5 2HB ASP 5 14.904 -9.057 -9.057 39 HD1 ASP 5 HD2 ASP 5 18.369 -9.074 -9.074 40 H ILE 6 H ILE 6 13.354 -12.049 -12.049 41 HA ILE 6 HA ILE 6 11.414 -9.785 -9.785 42 HB ILE 6 HB ILE 6 10.927 -12.800 -12.800 43 1HG1 ILE 6 1HG1 ILE 6 10.594 -10.910 -10.910 44 2HG1 ILE 6 2HG1 ILE 6 11.838 -12.124 -12.124 45 1HG2 ILE 6 1HG2 ILE 6 9.138 -11.296 -11.296 46 2HG2 ILE 6 2HG2 ILE 6 8.981 -10.411 -10.411 47 3HG2 ILE 6 3HG2 ILE 6 8.511 -12.127 -12.127 48 1HD1 ILE 6 1HD1 ILE 6 10.093 -13.959 -13.959 49 2HD1 ILE 6 2HD1 ILE 6 8.846 -12.724 -12.724 50 3HD1 ILE 6 3HD1 ILE 6 10.134 -13.043 -13.043 51 H ARG 7 H ARG 7 12.692 -9.089 -9.089 52 HA ARG 7 HA ARG 7 11.957 -10.002 -10.002 53 1HB ARG 7 2HB ARG 7 13.570 -7.583 -7.583 54 2HB ARG 7 1HB ARG 7 13.366 -7.914 -7.914 55 1HG ARG 7 1HG ARG 7 14.509 -10.085 -10.085 56 2HG ARG 7 2HG ARG 7 14.581 -10.035 -10.035 57 1HD ARG 7 1HD ARG 7 16.078 -7.911 -7.911 58 2HD ARG 7 2HD ARG 7 16.019 -8.068 -8.068 59 HE ARG 7 HE ARG 7 17.569 -9.916 -9.916 60 1HH1 ARG 7 2HH2 ARG 7 16.413 -9.346 -9.346 61 2HH1 ARG 7 1HH2 ARG 7 17.556 -10.601 -10.601 62 1HH2 ARG 7 1HH1 ARG 7 18.939 -11.250 -11.250 63 2HH2 ARG 7 2HH1 ARG 7 18.944 -11.517 -11.517 64 H GLN 8 H GLN 8 9.674 -9.069 -9.069 65 HA GLN 8 HA GLN 8 8.751 -6.563 -6.563 66 1HB GLN 8 1HB GLN 8 7.493 -8.885 -8.885 67 2HB GLN 8 2HB GLN 8 6.643 -7.381 -7.381 68 1HG GLN 8 2HG GLN 8 8.447 -6.035 -6.035 69 2HG GLN 8 1HG GLN 8 9.436 -7.436 -7.436 70 1HE2 GLN 8 2HE2 GLN 8 6.341 -6.957 -6.957 71 2HE2 GLN 8 1HE2 GLN 8 6.263 -6.120 -6.120 72 H GLY 9 H GLY 9 9.045 -7.456 -7.456 73 1HA GLY 9 1HA GLY 9 6.382 -8.191 -8.191 74 2HA GLY 9 2HA GLY 9 7.823 -7.730 -7.730 75 HA PRO 10 HA PRO 10 4.794 -4.004 -4.004 76 1HB PRO 10 1HB PRO 10 3.292 -3.896 -3.896 77 2HB PRO 10 2HB PRO 10 2.850 -4.684 -4.684 78 1HG PRO 10 1HG PRO 10 4.126 -5.933 -5.933 79 2HG PRO 10 2HG PRO 10 2.759 -6.574 -6.574 80 1HD PRO 10 1HD PRO 10 5.338 -7.526 -7.526 81 2HD PRO 10 2HD PRO 10 4.223 -7.428 -7.428 82 H LYS 11 H LYS 11 5.369 -2.138 -2.138 83 HA LYS 11 HA LYS 11 7.358 -1.384 -1.384 84 1HB LYS 11 1HB LYS 11 7.849 -1.259 -1.259 85 2HB LYS 11 2HB LYS 11 8.852 -0.405 -0.405 86 1HG LYS 11 1HG LYS 11 9.746 -2.429 -2.429 87 2HG LYS 11 2HG LYS 11 8.470 -3.432 -3.432 88 1HD LYS 11 1HD LYS 11 9.312 -2.846 -2.846 89 2HD LYS 11 2HD LYS 11 10.741 -2.131 -2.131 90 1HE LYS 11 1HE LYS 11 11.272 -4.415 -4.415 91 2HE LYS 11 2HE LYS 11 9.783 -5.071 -5.071 92 1HZ LYS 11 1HZ LYS 11 10.845 -4.171 -4.171 93 2HZ LYS 11 2HZ LYS 11 12.273 -4.348 -4.348 94 3HZ LYS 11 3HZ LYS 11 11.274 -5.649 -5.649 95 H GLU 12 H GLU 12 6.188 0.246 0.246 96 HA GLU 12 HA GLU 12 5.524 2.754 2.754 97 1HB GLU 12 2HB GLU 12 6.511 2.683 2.683 98 2HB GLU 12 1HB GLU 12 5.030 1.977 1.977 99 1HG GLU 12 1HG GLU 12 3.758 4.080 4.080 100 2HG GLU 12 2HG GLU 12 5.251 4.766 4.766 101 HE1 GLU 12 HE2 GLU 12 6.476 5.617 5.617 102 HA PRO 13 HA PRO 13 0.819 1.724 1.724 103 1HB PRO 13 1HB PRO 13 0.925 -1.318 -1.318 104 2HB PRO 13 2HB PRO 13 -0.185 -0.402 -0.402 105 1HG PRO 13 1HG PRO 13 1.903 -1.649 -1.649 106 2HG PRO 13 2HG PRO 13 1.618 0.053 0.053 107 1HD PRO 13 1HD PRO 13 3.596 -1.035 -1.035 108 2HD PRO 13 2HD PRO 13 3.918 0.123 0.123 109 H PHE 14 H PHE 14 2.469 -0.052 -0.052 110 HA PHE 14 HA PHE 14 0.171 -0.984 -0.984 111 1HB PHE 14 1HB PHE 14 1.664 -1.828 -1.828 112 2HB PHE 14 2HB PHE 14 2.648 -1.755 -1.755 113 HD1 PHE 14 HD2 PHE 14 3.941 0.888 0.888 114 HD2 PHE 14 HD1 PHE 14 2.909 -1.484 -1.484 115 HE1 PHE 14 HE2 PHE 14 5.698 1.990 1.990 116 HE2 PHE 14 HE1 PHE 14 4.669 -0.354 -0.354 117 HZ PHE 14 HZ PHE 14 6.064 1.386 1.386 118 H ARG 15 H ARG 15 1.055 2.317 2.317 119 HA ARG 15 HA ARG 15 -0.776 2.642 2.642 120 1HB ARG 15 1HB ARG 15 1.336 4.625 4.625 121 2HB ARG 15 2HB ARG 15 0.366 4.896 4.896 122 1HG ARG 15 1HG ARG 15 2.636 2.812 2.812 123 2HG ARG 15 2HG ARG 15 2.740 4.375 4.375 124 1HD ARG 15 1HD ARG 15 2.611 2.886 2.886 125 2HD ARG 15 2HD ARG 15 1.002 3.626 3.626 126 HE ARG 15 HE ARG 15 0.669 1.288 1.288 127 1HH1 ARG 15 2HH2 ARG 15 1.771 1.765 1.765 128 2HH1 ARG 15 1HH2 ARG 15 1.298 0.061 0.061 129 1HH2 ARG 15 1HH1 ARG 15 0.141 -0.560 -0.560 130 2HH2 ARG 15 2HH1 ARG 15 0.377 -1.194 -1.194 131 H ASP 16 H ASP 16 -0.826 3.178 3.178 132 HA ASP 16 HA ASP 16 -3.428 4.584 4.584 133 1HB ASP 16 1HB ASP 16 -2.052 4.963 4.963 134 2HB ASP 16 2HB ASP 16 -2.124 3.241 3.241 135 HD1 ASP 16 HD2 ASP 16 -3.879 6.097 6.097 136 H TYR 17 H TYR 17 -2.185 1.510 1.510 137 HA TYR 17 HA TYR 17 -4.684 0.008 0.008 138 1HB TYR 17 1HB TYR 17 -3.001 -1.433 -1.433 139 2HB TYR 17 2HB TYR 17 -1.817 -0.828 -0.828 140 HD1 TYR 17 HD2 TYR 17 -4.941 -2.953 -2.953 141 HD2 TYR 17 HD1 TYR 17 -1.246 -2.044 -2.044 142 HE1 TYR 17 HE2 TYR 17 -5.396 -4.701 -4.701 143 HE2 TYR 17 HE1 TYR 17 -1.718 -3.787 -3.787 144 HH TYR 17 HH TYR 17 -4.796 -5.546 -5.546 145 H VAL 18 H VAL 18 -2.423 0.503 0.503 146 HA VAL 18 HA VAL 18 -4.185 -0.081 -0.081 147 HB VAL 18 HB VAL 18 -1.795 0.977 0.977 148 1HG1 VAL 18 2HG1 VAL 18 -2.602 3.204 3.204 149 2HG1 VAL 18 3HG1 VAL 18 -3.112 3.651 3.651 150 3HG1 VAL 18 1HG1 VAL 18 -1.381 3.268 3.268 151 1HG2 VAL 18 3HG2 VAL 18 -2.993 0.330 0.330 152 2HG2 VAL 18 1HG2 VAL 18 -1.961 1.786 1.786 153 3HG2 VAL 18 2HG2 VAL 18 -3.725 1.956 1.956 154 H ASP 19 H ASP 19 -4.462 2.957 2.957 155 HA ASP 19 HA ASP 19 -6.268 4.019 4.019 156 1HB ASP 19 2HB ASP 19 -4.669 5.267 5.267 157 2HB ASP 19 1HB ASP 19 -6.026 5.060 5.060 158 HD2 ASP 19 HD2 ASP 19 -7.665 7.779 7.779 159 H ARG 20 H ARG 20 -6.653 2.486 2.486 160 HA ARG 20 HA ARG 20 -9.500 2.573 2.573 161 1HB ARG 20 1HB ARG 20 -7.410 2.839 2.839 162 2HB ARG 20 2HB ARG 20 -6.880 1.260 1.260 163 1HG ARG 20 1HG ARG 20 -8.802 0.185 0.185 164 2HG ARG 20 2HG ARG 20 -9.437 1.788 1.788 165 1HD ARG 20 1HD ARG 20 -7.237 2.375 2.375 166 2HD ARG 20 2HD ARG 20 -6.582 0.784 0.784 167 HE ARG 20 HE ARG 20 -8.993 0.220 0.220 168 1HH1 ARG 20 2HH2 ARG 20 -5.995 1.927 1.927 169 2HH1 ARG 20 1HH2 ARG 20 -6.099 1.476 1.476 170 1HH2 ARG 20 1HH1 ARG 20 -9.049 -0.229 -0.229 171 2HH2 ARG 20 2HH1 ARG 20 -7.736 0.326 0.326 172 H PHE 21 H PHE 21 -7.105 0.136 0.136 173 HA PHE 21 HA PHE 21 -9.013 -1.892 -1.892 174 1HB PHE 21 1HB PHE 21 -6.347 -1.903 -1.903 175 2HB PHE 21 2HB PHE 21 -6.391 -1.211 -1.211 176 HD1 PHE 21 HD2 PHE 21 -7.677 -4.166 -4.166 177 HD2 PHE 21 HD1 PHE 21 -6.527 -2.726 -2.726 178 HE1 PHE 21 HE2 PHE 21 -7.793 -6.459 -6.459 179 HE2 PHE 21 HE1 PHE 21 -6.645 -5.025 -5.025 180 HZ PHE 21 HZ PHE 21 -7.273 -6.892 -6.892 181 H TYR 22 H TYR 22 -7.683 0.783 0.783 182 HA TYR 22 HA TYR 22 -9.482 0.394 0.394 183 1HB TYR 22 1HB TYR 22 -7.272 1.817 1.817 184 2HB TYR 22 2HB TYR 22 -8.200 3.067 3.067 185 HD1 TYR 22 HD2 TYR 22 -7.863 1.055 1.055 186 HD2 TYR 22 HD1 TYR 22 -9.499 4.625 4.625 187 HE1 TYR 22 HE2 TYR 22 -8.431 1.890 1.890 188 HE2 TYR 22 HE1 TYR 22 -10.044 5.468 5.468 189 HH TYR 22 HH TYR 22 -8.921 3.846 3.846 190 H LYS 23 H LYS 23 -10.170 2.488 2.488 191 HA LYS 23 HA LYS 23 -12.890 2.978 2.978 192 1HB LYS 23 2HB LYS 23 -11.756 4.577 4.577 193 2HB LYS 23 1HB LYS 23 -11.630 3.249 3.249 194 1HG LYS 23 1HG LYS 23 -13.349 4.894 4.894 195 2HG LYS 23 2HG LYS 23 -14.106 3.358 3.358 196 1HD LYS 23 1HD LYS 23 -14.290 4.589 4.589 197 2HD LYS 23 2HD LYS 23 -14.188 5.994 5.994 198 1HE LYS 23 1HE LYS 23 -16.506 5.596 5.596 199 2HE LYS 23 2HE LYS 23 -16.137 5.036 5.036 200 1HZ LYS 23 1HZ LYS 23 -15.795 2.699 2.699 201 2HZ LYS 23 2HZ LYS 23 -16.674 3.319 3.319 202 3HZ LYS 23 3HZ LYS 23 -17.355 3.179 3.179 203 H THR 24 H THR 24 -11.600 0.498 0.498 204 HA THR 24 HA THR 24 -14.058 -0.969 -0.969 205 HB THR 24 HB THR 24 -11.350 -2.177 -2.177 206 HG1 THR 24 HG1 THR 24 -11.259 -0.740 -0.740 207 1HG2 THR 24 1HG2 THR 24 -13.787 -3.274 -3.274 208 2HG2 THR 24 2HG2 THR 24 -12.172 -4.021 -4.021 209 3HG2 THR 24 3HG2 THR 24 -13.140 -3.969 -3.969 210 H LEU 25 H LEU 25 -11.697 -1.509 -1.509 211 HA LEU 25 HA LEU 25 -13.473 -2.898 -2.898 212 1HB LEU 25 1HB LEU 25 -11.016 -2.621 -2.621 213 2HB LEU 25 2HB LEU 25 -11.205 -0.884 -0.884 214 HG LEU 25 HG LEU 25 -12.514 -1.171 -1.171 215 1HD1 LEU 25 2HD2 LEU 25 -12.025 -4.200 -4.200 216 2HD1 LEU 25 3HD2 LEU 25 -12.595 -3.448 -3.448 217 3HD1 LEU 25 1HD2 LEU 25 -13.591 -3.366 -3.366 218 1HD2 LEU 25 3HD1 LEU 25 -10.068 -0.842 -0.842 219 2HD2 LEU 25 1HD1 LEU 25 -10.611 -1.857 -1.857 220 3HD2 LEU 25 2HD1 LEU 25 -9.798 -2.606 -2.606 221 H ARG 26 H ARG 26 -13.157 0.778 0.778 222 HA ARG 26 HA ARG 26 -15.697 0.907 0.907 223 1HB ARG 26 1HB ARG 26 -13.954 3.097 3.097 224 2HB ARG 26 2HB ARG 26 -15.449 3.443 3.443 225 1HG ARG 26 1HG ARG 26 -14.508 2.308 2.308 226 2HG ARG 26 2HG ARG 26 -12.955 2.140 2.140 227 1HD ARG 26 1HD ARG 26 -12.901 4.673 4.673 228 2HD ARG 26 2HD ARG 26 -14.397 4.845 4.845 229 HE ARG 26 HE ARG 26 -11.670 3.995 3.995 230 1HH1 ARG 26 2HH2 ARG 26 -15.026 4.132 4.132 231 2HH1 ARG 26 1HH2 ARG 26 -14.670 4.318 4.318 232 1HH2 ARG 26 1HH1 ARG 26 -11.280 4.345 4.345 233 2HH2 ARG 26 2HH1 ARG 26 -12.611 4.446 4.446 234 H ALA 27 H ALA 27 -15.573 -0.328 -0.328 235 HA ALA 27 HA ALA 27 -18.451 0.345 0.345 236 1HB ALA 27 2HB ALA 27 -17.359 0.531 0.531 237 2HB ALA 27 3HB ALA 27 -16.737 -1.128 -1.128 238 3HB ALA 27 1HB ALA 27 -18.485 -0.837 -0.837 239 H GLU 28 H GLU 28 -16.097 -2.372 -2.372 240 HA GLU 28 HA GLU 28 -18.173 -4.325 -4.325 241 1HB GLU 28 1HB GLU 28 -15.373 -3.978 -3.978 242 2HB GLU 28 2HB GLU 28 -16.376 -5.402 -5.402 243 1HG GLU 28 2HG GLU 28 -16.250 -5.865 -5.865 244 2HG GLU 28 1HG GLU 28 -15.275 -4.436 -4.436 245 HE2 GLU 28 HE2 GLU 28 -13.608 -7.745 -7.745 246 H GLN 29 H GLN 29 -16.483 -2.006 -2.006 247 HA GLN 29 HA GLN 29 -18.331 -2.196 -2.196 248 1HB GLN 29 1HB GLN 29 -16.662 0.233 0.233 249 2HB GLN 29 2HB GLN 29 -17.466 0.121 0.121 250 1HG GLN 29 2HG GLN 29 -15.983 -1.870 -1.870 251 2HG GLN 29 1HG GLN 29 -15.153 -1.678 -1.678 252 1HE2 GLN 29 1HE2 GLN 29 -12.996 0.036 0.036 253 2HE2 GLN 29 2HE2 GLN 29 -13.523 -1.663 -1.663 254 H ALA 30 H ALA 30 -18.310 -0.085 -0.085 255 HA ALA 30 HA ALA 30 -19.855 1.406 1.406 256 1HB ALA 30 2HB ALA 30 -21.235 -0.728 -0.728 257 2HB ALA 30 3HB ALA 30 -21.988 -0.295 -0.295 258 3HB ALA 30 1HB ALA 30 -22.258 0.719 0.719 259 H SER 31 H SER 31 -21.136 1.080 1.080 260 HA SER 31 HA SER 31 -20.498 3.868 3.868 261 1HB SER 31 1HB SER 31 -23.497 3.367 3.367 262 2HB SER 31 2HB SER 31 -22.919 4.739 4.739 263 HG SER 31 HG SER 31 -21.627 4.257 4.257 264 HXT SER 31 HO OH 32 -22.685 1.523 1.523 Start of MODEL 8 1 1H CYS 1 2H CYS 1 17.825 3.429 3.429 2 2H CYS 1 3H CYS 1 19.010 2.261 2.261 3 3H CYS 1 1H CYS 1 18.071 2.682 2.682 4 HA CYS 1 HA CYS 1 20.179 3.815 3.815 5 1HB CYS 1 1HB CYS 1 20.904 3.531 3.531 6 2HB CYS 1 2HB CYS 1 19.782 4.798 4.798 7 HG CYS 1 HG CYS 1 22.409 4.944 4.944 8 H SER 2 H SER 2 18.776 6.521 6.521 9 HA SER 2 HA SER 2 16.698 7.261 7.261 10 1HB SER 2 1HB SER 2 18.532 7.410 7.410 11 2HB SER 2 2HB SER 2 19.453 8.507 8.507 12 HG SER 2 HG SER 2 17.008 8.947 8.947 13 H ILE 3 H ILE 3 18.815 9.883 9.883 14 HA ILE 3 HA ILE 3 18.227 11.873 11.873 15 HB ILE 3 HB ILE 3 20.001 10.388 10.388 16 1HG1 ILE 3 2HG1 ILE 3 20.106 11.855 11.855 17 2HG1 ILE 3 1HG1 ILE 3 18.566 12.580 12.580 18 1HG2 ILE 3 2HG2 ILE 3 18.263 8.834 8.834 19 2HG2 ILE 3 3HG2 ILE 3 17.757 10.182 10.182 20 3HG2 ILE 3 1HG2 ILE 3 19.414 9.526 9.526 21 1HD1 ILE 3 2HD1 ILE 3 21.129 12.694 12.694 22 2HD1 ILE 3 3HD1 ILE 3 20.537 13.991 13.991 23 3HD1 ILE 3 1HD1 ILE 3 19.598 13.534 13.534 24 H LEU 4 H LEU 4 15.932 10.763 10.763 25 HA LEU 4 HA LEU 4 13.538 10.612 10.612 26 1HB LEU 4 1HB LEU 4 14.181 13.274 13.274 27 2HB LEU 4 2HB LEU 4 12.546 12.770 12.770 28 HG LEU 4 HG LEU 4 14.647 13.098 13.098 29 1HD1 LEU 4 3HD2 LEU 4 14.308 15.297 15.297 30 2HD1 LEU 4 1HD2 LEU 4 12.545 15.161 15.161 31 3HD1 LEU 4 2HD2 LEU 4 13.586 15.348 15.348 32 1HD2 LEU 4 1HD1 LEU 4 11.547 12.954 12.954 33 2HD2 LEU 4 2HD1 LEU 4 12.675 11.699 11.699 34 3HD2 LEU 4 3HD1 LEU 4 12.616 13.264 13.264 35 H ASP 5 H ASP 5 14.938 9.070 9.070 36 HA ASP 5 HA ASP 5 13.087 8.694 8.694 37 1HB ASP 5 1HB ASP 5 15.079 10.466 10.466 38 2HB ASP 5 2HB ASP 5 16.120 9.073 9.073 39 HD2 ASP 5 HD2 ASP 5 15.373 9.708 9.708 40 H ILE 6 H ILE 6 16.223 7.605 7.605 41 HA ILE 6 HA ILE 6 15.908 4.968 4.968 42 HB ILE 6 HB ILE 6 18.323 5.926 5.926 43 1HG1 ILE 6 2HG1 ILE 6 17.663 6.119 6.119 44 2HG1 ILE 6 1HG1 ILE 6 17.834 7.454 7.454 45 1HG2 ILE 6 1HG2 ILE 6 18.141 3.368 3.368 46 2HG2 ILE 6 2HG2 ILE 6 17.955 3.651 3.651 47 3HG2 ILE 6 3HG2 ILE 6 19.483 4.052 4.052 48 1HD1 ILE 6 3HD1 ILE 6 20.279 6.915 6.915 49 2HD1 ILE 6 1HD1 ILE 6 20.149 5.641 5.641 50 3HD1 ILE 6 2HD1 ILE 6 19.865 7.342 7.342 51 H ARG 7 H ARG 7 14.136 4.711 4.711 52 HA ARG 7 HA ARG 7 14.239 3.746 3.746 53 1HB ARG 7 1HB ARG 7 12.288 4.734 4.734 54 2HB ARG 7 2HB ARG 7 12.027 3.157 3.157 55 1HG ARG 7 1HG ARG 7 12.016 3.417 3.417 56 2HG ARG 7 2HG ARG 7 10.771 4.239 4.239 57 1HD ARG 7 1HD ARG 7 9.686 2.291 2.291 58 2HD ARG 7 2HD ARG 7 10.214 1.977 1.977 59 HE ARG 7 HE ARG 7 12.352 0.886 0.886 60 1HH1 ARG 7 2HH2 ARG 7 8.909 0.324 0.324 61 2HH1 ARG 7 1HH2 ARG 7 9.134 -1.233 -1.233 62 1HH2 ARG 7 1HH1 ARG 7 12.546 -1.003 -1.003 63 2HH2 ARG 7 2HH1 ARG 7 11.129 -1.950 -1.950 64 H GLN 8 H GLN 8 14.712 1.852 1.852 65 HA GLN 8 HA GLN 8 15.019 -0.500 -0.500 66 1HB GLN 8 1HB GLN 8 16.132 -0.271 -0.271 67 2HB GLN 8 2HB GLN 8 16.289 -1.717 -1.717 68 1HG GLN 8 1HG GLN 8 17.576 -0.497 -0.497 69 2HG GLN 8 2HG GLN 8 17.328 1.028 1.028 70 1HE2 GLN 8 2HE2 GLN 8 20.275 -1.386 -1.386 71 2HE2 GLN 8 1HE2 GLN 8 18.954 -2.077 -2.077 72 H GLY 9 H GLY 9 12.794 -0.700 -0.700 73 1HA GLY 9 1HA GLY 9 11.203 -2.783 -2.783 74 2HA GLY 9 2HA GLY 9 11.247 -2.237 -2.237 75 HA PRO 10 HA PRO 10 7.682 -0.280 -0.280 76 1HB PRO 10 1HB PRO 10 6.025 -1.039 -1.039 77 2HB PRO 10 2HB PRO 10 5.627 -1.230 -1.230 78 1HG PRO 10 1HG PRO 10 6.398 -3.419 -3.419 79 2HG PRO 10 2HG PRO 10 6.955 -3.218 -3.218 80 1HD PRO 10 1HD PRO 10 8.523 -2.659 -2.659 81 2HD PRO 10 2HD PRO 10 9.058 -3.451 -3.451 82 H LYS 11 H LYS 11 6.782 1.633 1.633 83 HA LYS 11 HA LYS 11 6.942 3.382 3.382 84 1HB LYS 11 1HB LYS 11 8.109 5.197 5.197 85 2HB LYS 11 2HB LYS 11 9.097 3.762 3.762 86 1HG LYS 11 1HG LYS 11 8.915 3.404 3.404 87 2HG LYS 11 2HG LYS 11 7.854 4.812 4.812 88 1HD LYS 11 1HD LYS 11 9.615 6.286 6.286 89 2HD LYS 11 2HD LYS 11 10.702 4.902 4.902 90 1HE LYS 11 1HE LYS 11 10.701 4.594 4.594 91 2HE LYS 11 2HE LYS 11 9.564 5.937 5.937 92 1HZ LYS 11 1HZ LYS 11 12.295 6.256 6.256 93 2HZ LYS 11 2HZ LYS 11 11.994 6.666 6.666 94 3HZ LYS 11 3HZ LYS 11 11.249 7.465 7.465 95 H GLU 12 H GLU 12 6.115 3.661 3.661 96 HA GLU 12 HA GLU 12 3.762 5.437 5.437 97 1HB GLU 12 2HB GLU 12 5.005 4.477 4.477 98 2HB GLU 12 1HB GLU 12 3.556 5.450 5.450 99 1HG GLU 12 1HG GLU 12 4.685 7.358 7.358 100 2HG GLU 12 2HG GLU 12 6.131 6.431 6.431 101 HE1 GLU 12 HE2 GLU 12 5.491 7.831 7.831 102 HA PRO 13 HA PRO 13 1.000 1.863 1.863 103 1HB PRO 13 1HB PRO 13 2.574 -0.567 -0.567 104 2HB PRO 13 2HB PRO 13 1.573 -0.425 -0.425 105 1HG PRO 13 1HG PRO 13 4.264 -0.303 -0.303 106 2HG PRO 13 2HG PRO 13 3.276 0.918 0.918 107 1HD PRO 13 1HD PRO 13 4.715 1.203 1.203 108 2HD PRO 13 2HD PRO 13 4.808 2.300 2.300 109 H PHE 14 H PHE 14 2.769 0.844 0.844 110 HA PHE 14 HA PHE 14 0.431 -0.504 -0.504 111 1HB PHE 14 1HB PHE 14 1.828 -1.245 -1.245 112 2HB PHE 14 2HB PHE 14 2.839 -1.197 -1.197 113 HD1 PHE 14 HD2 PHE 14 3.392 2.115 2.115 114 HD2 PHE 14 HD1 PHE 14 3.824 -1.618 -1.618 115 HE1 PHE 14 HE2 PHE 14 5.144 3.092 3.092 116 HE2 PHE 14 HE1 PHE 14 5.599 -0.621 -0.621 117 HZ PHE 14 HZ PHE 14 6.262 1.736 1.736 118 H ARG 15 H ARG 15 0.981 2.820 2.820 119 HA ARG 15 HA ARG 15 -0.922 3.020 3.020 120 1HB ARG 15 1HB ARG 15 1.236 4.918 4.918 121 2HB ARG 15 2HB ARG 15 -0.220 5.688 5.688 122 1HG ARG 15 1HG ARG 15 1.302 5.844 5.844 123 2HG ARG 15 2HG ARG 15 0.003 4.839 4.839 124 1HD ARG 15 1HD ARG 15 2.784 3.812 3.812 125 2HD ARG 15 2HD ARG 15 2.339 4.202 4.202 126 HE ARG 15 HE ARG 15 0.701 2.077 2.077 127 1HH1 ARG 15 2HH2 ARG 15 3.057 2.645 2.645 128 2HH1 ARG 15 1HH2 ARG 15 2.856 0.943 0.943 129 1HH2 ARG 15 1HH1 ARG 15 0.505 0.237 0.237 130 2HH2 ARG 15 2HH1 ARG 15 1.453 -0.357 -0.357 131 H ASP 16 H ASP 16 -0.866 3.455 3.455 132 HA ASP 16 HA ASP 16 -3.738 4.242 4.242 133 1HB ASP 16 1HB ASP 16 -1.791 3.416 3.416 134 2HB ASP 16 2HB ASP 16 -3.500 3.675 3.675 135 HD1 ASP 16 HD2 ASP 16 -3.396 7.122 7.122 136 H TYR 17 H TYR 17 -2.331 1.649 1.649 137 HA TYR 17 HA TYR 17 -4.477 -0.259 -0.259 138 1HB TYR 17 1HB TYR 17 -2.757 -1.716 -1.716 139 2HB TYR 17 2HB TYR 17 -1.570 -0.874 -0.874 140 HD1 TYR 17 HD2 TYR 17 -4.514 -3.195 -3.195 141 HD2 TYR 17 HD1 TYR 17 -0.823 -1.710 -1.710 142 HE1 TYR 17 HE2 TYR 17 -4.717 -4.735 -4.735 143 HE2 TYR 17 HE1 TYR 17 -1.045 -3.231 -3.231 144 HH TYR 17 HH TYR 17 -2.287 -4.837 -4.837 145 H VAL 18 H VAL 18 -2.361 0.710 0.710 146 HA VAL 18 HA VAL 18 -4.161 -0.073 -0.073 147 HB VAL 18 HB VAL 18 -1.804 1.062 1.062 148 1HG1 VAL 18 2HG1 VAL 18 -2.684 3.367 3.367 149 2HG1 VAL 18 3HG1 VAL 18 -3.231 3.619 3.619 150 3HG1 VAL 18 1HG1 VAL 18 -1.481 3.302 3.302 151 1HG2 VAL 18 3HG2 VAL 18 -3.066 0.206 0.206 152 2HG2 VAL 18 1HG2 VAL 18 -2.107 1.684 1.684 153 3HG2 VAL 18 2HG2 VAL 18 -3.870 1.798 1.798 154 H ASP 19 H ASP 19 -4.516 2.986 2.986 155 HA ASP 19 HA ASP 19 -6.434 3.889 3.889 156 1HB ASP 19 1HB ASP 19 -4.861 5.460 5.460 157 2HB ASP 19 2HB ASP 19 -5.778 5.145 5.145 158 HD2 ASP 19 HD2 ASP 19 -8.143 7.493 7.493 159 H ARG 20 H ARG 20 -6.583 2.314 2.314 160 HA ARG 20 HA ARG 20 -9.369 2.464 2.464 161 1HB ARG 20 1HB ARG 20 -7.242 2.586 2.586 162 2HB ARG 20 2HB ARG 20 -6.745 1.047 1.047 163 1HG ARG 20 1HG ARG 20 -8.834 -0.045 -0.045 164 2HG ARG 20 2HG ARG 20 -9.324 1.537 1.537 165 1HD ARG 20 1HD ARG 20 -7.144 1.693 1.693 166 2HD ARG 20 2HD ARG 20 -6.661 0.099 0.099 167 HE ARG 20 HE ARG 20 -9.299 -0.220 -0.220 168 1HH1 ARG 20 2HH2 ARG 20 -6.068 0.491 0.491 169 2HH1 ARG 20 1HH2 ARG 20 -6.392 -0.150 -0.150 170 1HH2 ARG 20 1HH1 ARG 20 -9.640 -0.946 -0.946 171 2HH2 ARG 20 2HH1 ARG 20 -8.334 -0.928 -0.928 172 H PHE 21 H PHE 21 -7.062 -0.002 -0.002 173 HA PHE 21 HA PHE 21 -9.014 -1.997 -1.997 174 1HB PHE 21 1HB PHE 21 -6.369 -2.061 -2.061 175 2HB PHE 21 2HB PHE 21 -6.378 -1.280 -1.280 176 HD1 PHE 21 HD1 PHE 21 -7.552 -4.375 -4.375 177 HD2 PHE 21 HD2 PHE 21 -6.621 -2.629 -2.629 178 HE1 PHE 21 HE1 PHE 21 -7.640 -6.603 -6.603 179 HE2 PHE 21 HE2 PHE 21 -6.709 -4.864 -4.864 180 HZ PHE 21 HZ PHE 21 -7.218 -6.851 -6.851 181 H TYR 22 H TYR 22 -7.663 0.613 0.613 182 HA TYR 22 HA TYR 22 -9.456 0.237 0.237 183 1HB TYR 22 1HB TYR 22 -7.223 1.559 1.559 184 2HB TYR 22 2HB TYR 22 -8.040 2.839 2.839 185 HD1 TYR 22 HD2 TYR 22 -7.982 0.931 0.931 186 HD2 TYR 22 HD1 TYR 22 -9.220 4.550 4.550 187 HE1 TYR 22 HE2 TYR 22 -8.502 1.944 1.944 188 HE2 TYR 22 HE1 TYR 22 -9.732 5.555 5.555 189 HH TYR 22 HH TYR 22 -8.944 3.890 3.890 190 H LYS 23 H LYS 23 -10.086 2.438 2.438 191 HA LYS 23 HA LYS 23 -12.759 3.027 3.027 192 1HB LYS 23 2HB LYS 23 -11.378 4.590 4.590 193 2HB LYS 23 1HB LYS 23 -11.607 3.381 3.381 194 1HG LYS 23 1HG LYS 23 -13.021 5.335 5.335 195 2HG LYS 23 2HG LYS 23 -14.017 3.919 3.919 196 1HD LYS 23 1HD LYS 23 -13.495 5.790 5.790 197 2HD LYS 23 2HD LYS 23 -14.637 6.265 6.265 198 1HE LYS 23 1HE LYS 23 -16.002 4.156 4.156 199 2HE LYS 23 2HE LYS 23 -14.872 3.611 3.611 200 1HZ LYS 23 1HZ LYS 23 -15.406 5.740 5.740 201 2HZ LYS 23 2HZ LYS 23 -16.673 5.990 5.990 202 3HZ LYS 23 3HZ LYS 23 -16.605 4.622 4.622 203 H THR 24 H THR 24 -11.619 0.614 0.614 204 HA THR 24 HA THR 24 -14.149 -0.692 -0.692 205 HB THR 24 HB THR 24 -11.485 -2.012 -2.012 206 HG1 THR 24 HG1 THR 24 -11.303 -0.594 -0.594 207 1HG2 THR 24 1HG2 THR 24 -13.301 -3.771 -3.771 208 2HG2 THR 24 2HG2 THR 24 -13.910 -3.035 -3.035 209 3HG2 THR 24 3HG2 THR 24 -12.303 -3.800 -3.800 210 H LEU 25 H LEU 25 -11.858 -1.543 -1.543 211 HA LEU 25 HA LEU 25 -13.849 -2.914 -2.914 212 1HB LEU 25 1HB LEU 25 -11.328 -3.103 -3.103 213 2HB LEU 25 2HB LEU 25 -11.208 -1.512 -1.512 214 HG LEU 25 HG LEU 25 -13.110 -3.461 -3.461 215 1HD1 LEU 25 1HD2 LEU 25 -11.306 -4.995 -4.995 216 2HD1 LEU 25 2HD2 LEU 25 -10.077 -3.910 -3.910 217 3HD1 LEU 25 3HD2 LEU 25 -11.301 -4.699 -4.699 218 1HD2 LEU 25 1HD1 LEU 25 -12.673 -1.167 -1.167 219 2HD2 LEU 25 2HD1 LEU 25 -12.170 -2.451 -2.451 220 3HD2 LEU 25 3HD1 LEU 25 -10.947 -1.555 -1.555 221 H ARG 26 H ARG 26 -13.050 0.726 0.726 222 HA ARG 26 HA ARG 26 -15.510 0.888 0.888 223 1HB ARG 26 1HB ARG 26 -13.579 3.079 3.079 224 2HB ARG 26 2HB ARG 26 -15.004 3.405 3.405 225 1HG ARG 26 1HG ARG 26 -14.029 1.684 1.684 226 2HG ARG 26 2HG ARG 26 -12.504 1.822 1.822 227 1HD ARG 26 1HD ARG 26 -12.269 4.202 4.202 228 2HD ARG 26 2HD ARG 26 -13.967 4.310 4.310 229 HE ARG 26 HE ARG 26 -12.696 2.185 2.185 230 1HH1 ARG 26 2HH2 ARG 26 -12.602 5.640 5.640 231 2HH1 ARG 26 1HH2 ARG 26 -12.458 5.816 5.816 232 1HH2 ARG 26 1HH1 ARG 26 -12.544 2.388 2.388 233 2HH2 ARG 26 2HH1 ARG 26 -12.419 4.024 4.024 234 H ALA 27 H ALA 27 -15.521 -0.029 -0.029 235 HA ALA 27 HA ALA 27 -18.322 0.983 0.983 236 1HB ALA 27 3HB ALA 27 -17.244 1.058 1.058 237 2HB ALA 27 1HB ALA 27 -16.872 -0.677 -0.677 238 3HB ALA 27 2HB ALA 27 -18.561 -0.132 -0.132 239 H GLU 28 H GLU 28 -16.297 -2.047 -2.047 240 HA GLU 28 HA GLU 28 -18.750 -3.583 -3.583 241 1HB GLU 28 1HB GLU 28 -17.469 -5.404 -5.404 242 2HB GLU 28 2HB GLU 28 -16.500 -4.487 -4.487 243 1HG GLU 28 2HG GLU 28 -15.257 -3.640 -3.640 244 2HG GLU 28 1HG GLU 28 -16.090 -4.799 -4.799 245 HE1 GLU 28 HE2 GLU 28 -14.306 -7.536 -7.536 246 H GLN 29 H GLN 29 -16.453 -1.779 -1.779 247 HA GLN 29 HA GLN 29 -18.268 -1.906 -1.906 248 1HB GLN 29 2HB GLN 29 -16.217 0.295 0.295 249 2HB GLN 29 1HB GLN 29 -17.018 0.075 0.075 250 1HG GLN 29 2HG GLN 29 -15.823 -2.212 -2.212 251 2HG GLN 29 1HG GLN 29 -14.882 -1.727 -1.727 252 1HE2 GLN 29 2HE2 GLN 29 -13.121 -0.709 -0.709 253 2HE2 GLN 29 1HE2 GLN 29 -13.933 -2.256 -2.256 254 H ALA 30 H ALA 30 -18.289 0.141 0.141 255 HA ALA 30 HA ALA 30 -19.148 2.283 2.283 256 1HB ALA 30 1HB ALA 30 -21.387 1.290 1.290 257 2HB ALA 30 2HB ALA 30 -21.164 1.903 1.903 258 3HB ALA 30 3HB ALA 30 -21.296 3.039 3.039 259 H SER 31 H SER 31 -19.215 2.340 2.340 260 HA SER 31 HA SER 31 -17.234 4.728 4.728 261 1HB SER 31 1HB SER 31 -19.384 5.419 5.419 262 2HB SER 31 2HB SER 31 -19.413 4.025 4.025 263 HG SER 31 HG SER 31 -17.460 4.803 4.803 264 HXT SER 31 HO OH 32 -15.274 1.893 1.893
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