NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | position | program | type |
8068 | 1lfc | 4157 | cing | recoord | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H PHE 1 2H PHE 1 -12.336 2.290 1.588 2 2H PHE 1 1H PHE 1 -13.109 2.802 0.163 3 3H PHE 1 3H PHE 1 -13.617 1.381 0.938 4 HA PHE 1 HA PHE 1 -12.331 0.656 -0.893 5 1HB PHE 1 2HB PHE 1 -11.444 3.008 -1.171 6 2HB PHE 1 1HB PHE 1 -10.260 2.645 0.085 7 HD1 PHE 1 HD2 PHE 1 -11.619 0.657 -2.793 8 HD2 PHE 1 HD1 PHE 1 -8.158 2.327 -0.876 9 HE1 PHE 1 HE2 PHE 1 -10.160 -0.430 -4.480 10 HE2 PHE 1 HE1 PHE 1 -6.699 1.240 -2.561 11 HZ PHE 1 HZ PHE 1 -7.700 -0.139 -4.363 12 H LYS 2 H LYS 2 -11.460 -1.324 -0.404 13 HA LYS 2 HA LYS 2 -9.728 -1.550 2.034 14 1HB LYS 2 2HB LYS 2 -12.335 -2.447 1.731 15 2HB LYS 2 1HB LYS 2 -11.379 -3.884 1.368 16 1HG LYS 2 2HG LYS 2 -10.032 -3.101 3.526 17 2HG LYS 2 1HG LYS 2 -11.570 -2.328 3.914 18 1HD LYS 2 2HD LYS 2 -12.740 -4.396 3.890 19 2HD LYS 2 1HD LYS 2 -11.412 -5.226 3.078 20 1HE LYS 2 2HE LYS 2 -10.272 -4.161 5.423 21 2HE LYS 2 1HE LYS 2 -11.831 -4.849 5.921 22 1HZ LYS 2 2HZ LYS 2 -11.240 -6.809 4.490 23 2HZ LYS 2 1HZ LYS 2 -9.663 -6.182 4.399 24 3HZ LYS 2 3HZ LYS 2 -10.307 -6.638 5.899 25 H CYS 3 H CYS 3 -7.765 -1.803 0.907 26 HA CYS 3 HA CYS 3 -7.432 -3.337 -1.503 27 1HB CYS 3 2HB CYS 3 -5.970 -1.563 -0.096 28 2HB CYS 3 1HB CYS 3 -5.203 -3.055 0.446 29 H ARG 4 H ARG 4 -5.231 -4.964 -0.829 30 HA ARG 4 HA ARG 4 -6.200 -6.948 1.144 31 1HB ARG 4 2HB ARG 4 -7.461 -7.632 -0.732 32 2HB ARG 4 1HB ARG 4 -6.138 -7.298 -1.848 33 1HG ARG 4 2HG ARG 4 -5.730 -9.346 0.301 34 2HG ARG 4 1HG ARG 4 -6.666 -9.784 -1.128 35 1HD ARG 4 2HD ARG 4 -4.596 -8.614 -2.375 36 2HD ARG 4 1HD ARG 4 -3.760 -9.140 -0.901 37 HE ARG 4 HE ARG 4 -4.609 -11.444 -1.365 38 1HH1 ARG 4 1HH1 ARG 4 -5.872 -11.723 -4.750 39 2HH1 ARG 4 2HH1 ARG 4 -6.567 -11.760 -3.164 40 1HH2 ARG 4 1HH2 ARG 4 -2.921 -10.228 -3.710 41 2HH2 ARG 4 2HH2 ARG 4 -3.808 -10.855 -5.060 42 H ARG 5 H ARG 5 -3.710 -5.963 -1.195 43 HA ARG 5 HA ARG 5 -1.689 -7.282 0.552 44 1HB ARG 5 2HB ARG 5 -2.628 -8.175 -2.039 45 2HB ARG 5 1HB ARG 5 -0.901 -7.822 -2.091 46 1HG ARG 5 2HG ARG 5 -1.873 -9.321 0.286 47 2HG ARG 5 1HG ARG 5 -1.868 -10.193 -1.247 48 1HD ARG 5 2HD ARG 5 0.529 -9.530 -1.569 49 2HD ARG 5 1HD ARG 5 0.503 -8.806 0.051 50 HE ARG 5 HE ARG 5 -0.358 -11.639 -0.228 51 1HH1 ARG 5 1HH2 ARG 5 0.765 -9.474 1.969 52 2HH1 ARG 5 2HH2 ARG 5 2.087 -10.431 2.554 53 1HH2 ARG 5 2HH1 ARG 5 1.835 -12.797 0.032 54 2HH2 ARG 5 1HH1 ARG 5 2.691 -12.312 1.457 55 H TRP 6 H TRP 6 -1.141 -4.991 1.041 56 HA TRP 6 HA TRP 6 -0.327 -3.127 -0.967 57 1HB TRP 6 2HB TRP 6 0.307 -3.498 1.972 58 2HB TRP 6 1HB TRP 6 0.751 -2.058 1.055 59 HD1 TRP 6 HD1 TRP 6 -2.268 -3.943 2.346 60 HE1 TRP 6 HE1 TRP 6 -4.319 -2.386 2.206 61 HE3 TRP 6 HE3 TRP 6 -0.192 -0.064 -0.132 62 HZ2 TRP 6 HZ2 TRP 6 -4.980 0.219 1.171 63 HZ3 TRP 6 HZ3 TRP 6 -1.523 1.964 -0.698 64 HH2 TRP 6 HH2 TRP 6 -3.915 2.105 -0.048 65 H GLN 7 H GLN 7 1.232 -3.978 -2.426 66 HA GLN 7 HA GLN 7 3.567 -5.457 -1.394 67 1HB GLN 7 2HB GLN 7 2.643 -6.274 -3.414 68 2HB GLN 7 1HB GLN 7 2.467 -4.653 -4.087 69 1HG GLN 7 2HG GLN 7 4.816 -4.434 -4.436 70 2HG GLN 7 1HG GLN 7 5.170 -5.840 -3.431 71 1HE2 GLN 7 2HE2 GLN 7 5.258 -7.795 -6.362 72 2HE2 GLN 7 1HE2 GLN 7 6.059 -7.294 -4.952 73 H TRP 8 H TRP 8 5.192 -4.226 -0.507 74 HA TRP 8 HA TRP 8 5.671 -1.489 -0.769 75 1HB TRP 8 2HB TRP 8 7.288 -3.926 -0.153 76 2HB TRP 8 1HB TRP 8 8.128 -2.382 -0.323 77 HD1 TRP 8 HD1 TRP 8 6.137 -4.359 2.057 78 HE1 TRP 8 HE1 TRP 8 5.555 -2.966 4.138 79 HE3 TRP 8 HE3 TRP 8 7.434 0.240 0.391 80 HZ2 TRP 8 HZ2 TRP 8 5.641 -0.232 4.992 81 HZ3 TRP 8 HZ3 TRP 8 7.187 2.242 1.837 82 HH2 TRP 8 HH2 TRP 8 6.286 2.009 4.139 83 H ARG 9 H ARG 9 5.713 -0.549 -2.829 84 HA ARG 9 HA ARG 9 7.065 -1.818 -5.089 85 1HB ARG 9 2HB ARG 9 5.728 0.836 -4.526 86 2HB ARG 9 1HB ARG 9 6.497 0.500 -6.077 87 1HG ARG 9 2HG ARG 9 5.022 -1.323 -6.527 88 2HG ARG 9 1HG ARG 9 4.427 -1.342 -4.867 89 1HD ARG 9 2HD ARG 9 2.698 -0.156 -5.868 90 2HD ARG 9 1HD ARG 9 3.785 1.199 -5.502 91 HE ARG 9 HE ARG 9 4.633 0.136 -7.974 92 1HH1 ARG 9 1HH2 ARG 9 1.633 -0.185 -8.300 93 2HH1 ARG 9 2HH2 ARG 9 1.204 1.327 -9.026 94 1HH2 ARG 9 2HH1 ARG 9 4.186 2.883 -8.181 95 2HH2 ARG 9 1HH1 ARG 9 2.650 3.064 -8.959 96 H MET 10 H MET 10 8.603 -0.066 -6.329 97 HA MET 10 HA MET 10 10.920 0.257 -4.559 98 1HB MET 10 2HB MET 10 10.723 1.265 -7.384 99 2HB MET 10 1HB MET 10 12.093 0.525 -6.568 100 1HG MET 10 2HG MET 10 10.456 -1.567 -6.441 101 2HG MET 10 1HG MET 10 9.723 -0.781 -7.840 102 1HE MET 10 3HE MET 10 10.804 -3.460 -7.529 103 2HE MET 10 2HE MET 10 12.084 -3.875 -8.668 104 3HE MET 10 1HE MET 10 12.495 -3.450 -7.009 105 H LYS 11 H LYS 11 11.987 2.293 -4.215 106 HA LYS 11 HA LYS 11 10.659 4.809 -4.983 107 1HB LYS 11 2HB LYS 11 10.043 3.412 -2.556 108 2HB LYS 11 1HB LYS 11 10.894 4.902 -2.147 109 1HG LYS 11 2HG LYS 11 9.225 5.860 -4.038 110 2HG LYS 11 1HG LYS 11 8.236 4.535 -3.424 111 1HD LYS 11 2HD LYS 11 7.695 6.457 -2.094 112 2HD LYS 11 1HD LYS 11 8.706 5.420 -1.087 113 1HE LYS 11 2HE LYS 11 10.634 6.798 -1.427 114 2HE LYS 11 1HE LYS 11 9.849 7.687 -2.746 115 1HZ LYS 11 1HZ LYS 11 8.532 7.564 -0.123 116 2HZ LYS 11 3HZ LYS 11 9.820 8.647 -0.333 117 3HZ LYS 11 2HZ LYS 11 8.441 8.768 -1.317 118 H LYS 12 H LYS 12 11.859 6.303 -2.863 119 HA LYS 12 HA LYS 12 14.392 6.940 -3.898 120 1HB LYS 12 2HB LYS 12 13.637 7.142 -0.978 121 2HB LYS 12 1HB LYS 12 14.652 8.237 -1.910 122 1HG LYS 12 2HG LYS 12 12.180 8.110 -3.277 123 2HG LYS 12 1HG LYS 12 11.790 8.299 -1.567 124 1HD LYS 12 2HD LYS 12 12.901 10.341 -1.399 125 2HD LYS 12 1HD LYS 12 13.948 9.999 -2.777 126 1HE LYS 12 2HE LYS 12 12.485 10.972 -4.210 127 2HE LYS 12 1HE LYS 12 11.137 10.017 -3.561 128 1HZ LYS 12 2HZ LYS 12 12.334 12.398 -2.243 129 2HZ LYS 12 1HZ LYS 12 10.867 12.398 -3.101 130 3HZ LYS 12 3HZ LYS 12 11.013 11.495 -1.673 131 H LEU 13 H LEU 13 16.240 6.863 -1.870 132 HA LEU 13 HA LEU 13 17.333 4.221 -2.118 133 1HB LEU 13 2HB LEU 13 19.155 5.207 -0.800 134 2HB LEU 13 1HB LEU 13 18.611 6.345 -2.035 135 HG LEU 13 HG LEU 13 16.977 6.773 0.244 136 1HD1 LEU 13 3HD1 LEU 13 18.934 5.549 1.390 137 2HD1 LEU 13 2HD1 LEU 13 19.902 6.966 0.980 138 3HD1 LEU 13 1HD1 LEU 13 18.498 7.132 2.034 139 1HD2 LEU 13 2HD2 LEU 13 19.123 8.241 -1.258 140 2HD2 LEU 13 1HD2 LEU 13 17.408 8.625 -1.102 141 3HD2 LEU 13 3HD2 LEU 13 18.507 8.932 0.242 142 H GLY 14 H GLY 14 17.304 2.534 -0.665 143 1HA GLY 14 2HA GLY 14 16.467 1.248 1.122 144 2HA GLY 14 1HA GLY 14 17.142 2.554 2.088 145 H ALA 15 H ALA 15 14.342 2.521 -0.119 146 HA ALA 15 HA ALA 15 12.458 2.737 2.118 147 1HB ALA 15 1HB ALA 15 13.790 5.016 1.361 148 2HB ALA 15 3HB ALA 15 12.326 5.116 0.383 149 3HB ALA 15 2HB ALA 15 12.207 4.998 2.139 150 HA PRO 16 HA PRO 16 10.500 1.071 -1.621 151 1HB PRO 16 2HB PRO 16 8.898 -0.691 -0.257 152 2HB PRO 16 1HB PRO 16 10.590 -1.037 -0.675 153 1HG PRO 16 2HG PRO 16 9.414 -0.198 1.917 154 2HG PRO 16 1HG PRO 16 10.762 -1.295 1.589 155 1HD PRO 16 2HD PRO 16 11.031 1.325 2.419 156 2HD PRO 16 1HD PRO 16 12.286 0.392 1.575 157 H SER 17 H SER 17 7.967 0.772 -1.963 158 HA SER 17 HA SER 17 6.453 2.808 -0.370 159 1HB SER 17 2HB SER 17 7.370 2.908 -3.126 160 2HB SER 17 1HB SER 17 5.613 3.004 -3.050 161 HG SER 17 HG SER 17 7.075 4.501 -1.209 162 H ILE 18 H ILE 18 5.123 1.194 0.605 163 HA ILE 18 HA ILE 18 3.947 -0.970 -0.937 164 HB ILE 18 HB ILE 18 4.466 -0.442 1.696 165 1HG1 ILE 18 2HG1 ILE 18 2.355 -2.375 0.712 166 2HG1 ILE 18 1HG1 ILE 18 4.088 -2.640 0.554 167 1HG2 ILE 18 2HG2 ILE 18 1.470 -0.161 1.338 168 2HG2 ILE 18 1HG2 ILE 18 2.295 -0.386 2.879 169 3HG2 ILE 18 3HG2 ILE 18 2.564 1.084 1.944 170 1HD1 ILE 18 3HD1 ILE 18 3.812 -1.969 3.223 171 2HD1 ILE 18 2HD1 ILE 18 2.367 -2.929 2.908 172 3HD1 ILE 18 1HD1 ILE 18 3.963 -3.610 2.595 173 H THR 19 H THR 19 2.416 -0.587 -2.445 174 HA THR 19 HA THR 19 0.433 1.610 -1.965 175 HB THR 19 HB THR 19 1.211 0.222 -4.548 176 HG1 THR 19 HG1 THR 19 2.280 2.474 -4.675 177 1HG2 THR 19 2HG2 THR 19 -0.449 2.603 -3.796 178 2HG2 THR 19 1HG2 THR 19 0.388 2.590 -5.349 179 3HG2 THR 19 3HG2 THR 19 -0.790 1.332 -4.971 180 H CYS 20 H CYS 20 -1.751 1.042 -3.123 181 HA CYS 20 HA CYS 20 -2.710 -1.482 -1.998 182 1HB CYS 20 2HB CYS 20 -4.012 0.605 -1.957 183 2HB CYS 20 1HB CYS 20 -3.996 0.664 -3.719 184 H VAL 21 H VAL 21 -2.488 -3.397 -3.111 185 HA VAL 21 HA VAL 21 -2.400 -3.272 -6.091 186 HB VAL 21 HB VAL 21 -0.927 -5.101 -6.004 187 1HG1 VAL 21 1HG1 VAL 21 -0.565 -3.638 -3.375 188 2HG1 VAL 21 3HG1 VAL 21 0.625 -4.737 -4.068 189 3HG1 VAL 21 2HG1 VAL 21 0.200 -3.251 -4.916 190 1HG2 VAL 21 2HG2 VAL 21 -2.298 -5.743 -3.390 191 2HG2 VAL 21 1HG2 VAL 21 -2.203 -6.730 -4.850 192 3HG2 VAL 21 3HG2 VAL 21 -0.773 -6.507 -3.842 193 H ARG 22 H ARG 22 -4.773 -3.286 -4.340 194 HA ARG 22 HA ARG 22 -6.310 -5.324 -5.785 195 1HB ARG 22 2HB ARG 22 -5.182 -5.780 -3.149 196 2HB ARG 22 1HB ARG 22 -6.943 -5.866 -3.093 197 1HG ARG 22 2HG ARG 22 -5.981 -7.209 -5.459 198 2HG ARG 22 1HG ARG 22 -5.163 -7.852 -4.035 199 1HD ARG 22 2HD ARG 22 -7.086 -9.160 -3.993 200 2HD ARG 22 1HD ARG 22 -7.668 -7.772 -3.053 201 HE ARG 22 HE ARG 22 -8.602 -6.858 -5.188 202 1HH1 ARG 22 1HH2 ARG 22 -7.035 -8.767 -6.973 203 2HH1 ARG 22 2HH2 ARG 22 -8.277 -9.874 -7.452 204 1HH2 ARG 22 2HH1 ARG 22 -10.483 -8.888 -4.965 205 2HH2 ARG 22 1HH1 ARG 22 -10.229 -9.943 -6.315 206 H ARG 23 H ARG 23 -8.379 -4.511 -6.060 207 HA ARG 23 HA ARG 23 -9.160 -2.176 -4.376 208 1HB ARG 23 2HB ARG 23 -10.102 -3.177 -7.086 209 2HB ARG 23 1HB ARG 23 -10.591 -1.667 -6.326 210 1HG ARG 23 2HG ARG 23 -8.149 -1.014 -6.253 211 2HG ARG 23 1HG ARG 23 -7.816 -2.431 -7.249 212 1HD ARG 23 2HD ARG 23 -8.331 -1.209 -9.085 213 2HD ARG 23 1HD ARG 23 -9.988 -1.038 -8.472 214 HE ARG 23 HE ARG 23 -7.806 0.923 -8.110 215 1HH1 ARG 23 1HH2 ARG 23 -8.499 1.636 -5.703 216 2HH1 ARG 23 2HH2 ARG 23 -10.089 2.322 -5.714 217 1HH2 ARG 23 2HH1 ARG 23 -10.922 1.008 -8.814 218 2HH2 ARG 23 1HH1 ARG 23 -11.461 1.967 -7.475 219 H ALA 24 H ALA 24 -9.560 -4.498 -3.026 220 HA ALA 24 HA ALA 24 -12.127 -5.756 -3.579 221 1HB ALA 24 1HB ALA 24 -9.866 -6.333 -2.140 222 2HB ALA 24 3HB ALA 24 -10.981 -5.863 -0.856 223 3HB ALA 24 2HB ALA 24 -11.400 -7.182 -1.949 224 H PHE 25 HN PHE 25 -14.062 -4.767 -3.175 225 HA PHE 25 HA PHE 25 -14.602 -2.320 -2.054 226 1HB PHE 25 2HB PHE 25 -16.032 -4.926 -2.274 227 2HB PHE 25 1HB PHE 25 -16.774 -3.699 -1.248 228 HD1 PHE 25 HD2 PHE 25 -16.875 -1.269 -2.279 229 HD2 PHE 25 HD1 PHE 25 -16.444 -4.874 -4.574 230 HE1 PHE 25 HE2 PHE 25 -17.712 -0.087 -4.292 231 HE2 PHE 25 HE1 PHE 25 -17.282 -3.692 -6.587 232 HZ PHE 25 HZ PHE 25 -17.916 -1.299 -6.446 No H/Q in entry = 232 Start of MODEL 2 1 1H PHE 1 2H PHE 1 -8.139 2.965 2.330 2 2H PHE 1 1H PHE 1 -8.678 4.334 1.482 3 3H PHE 1 3H PHE 1 -9.746 3.490 2.493 4 HA PHE 1 HA PHE 1 -10.372 2.714 0.414 5 1HB PHE 1 2HB PHE 1 -8.470 3.998 -0.603 6 2HB PHE 1 1HB PHE 1 -7.401 2.652 -0.208 7 HD1 PHE 1 HD1 PHE 1 -10.510 3.528 -2.084 8 HD2 PHE 1 HD2 PHE 1 -7.252 0.765 -1.623 9 HE1 PHE 1 HE1 PHE 1 -11.202 2.365 -4.162 10 HE2 PHE 1 HE2 PHE 1 -7.945 -0.397 -3.701 11 HZ PHE 1 HZ PHE 1 -9.919 0.403 -4.971 12 H LYS 2 H LYS 2 -10.759 0.507 0.025 13 HA LYS 2 HA LYS 2 -9.612 -1.391 1.935 14 1HB LYS 2 2HB LYS 2 -11.984 -1.058 0.550 15 2HB LYS 2 1HB LYS 2 -11.232 -2.411 -0.296 16 1HG LYS 2 2HG LYS 2 -11.786 -3.788 1.391 17 2HG LYS 2 1HG LYS 2 -10.855 -2.797 2.514 18 1HD LYS 2 2HD LYS 2 -13.600 -1.917 1.656 19 2HD LYS 2 1HD LYS 2 -13.416 -3.115 2.938 20 1HE LYS 2 2HE LYS 2 -11.678 -1.378 3.914 21 2HE LYS 2 1HE LYS 2 -12.593 -0.225 2.921 22 1HZ LYS 2 2HZ LYS 2 -14.638 -1.373 3.897 23 2HZ LYS 2 1HZ LYS 2 -13.584 -1.983 5.082 24 3HZ LYS 2 3HZ LYS 2 -13.785 -0.307 4.908 25 H CYS 3 H CYS 3 -8.566 -3.421 1.230 26 HA CYS 3 HA CYS 3 -7.525 -3.631 -1.506 27 1HB CYS 3 2HB CYS 3 -6.209 -1.918 0.124 28 2HB CYS 3 1HB CYS 3 -5.383 -3.418 0.538 29 H ARG 4 H ARG 4 -5.284 -5.211 -0.847 30 HA ARG 4 HA ARG 4 -6.248 -7.377 0.926 31 1HB ARG 4 2HB ARG 4 -7.392 -7.984 -1.044 32 2HB ARG 4 1HB ARG 4 -6.053 -7.489 -2.076 33 1HG ARG 4 2HG ARG 4 -5.305 -9.569 -0.149 34 2HG ARG 4 1HG ARG 4 -6.565 -10.084 -1.272 35 1HD ARG 4 2HD ARG 4 -4.848 -8.778 -2.970 36 2HD ARG 4 1HD ARG 4 -3.721 -9.494 -1.801 37 HE ARG 4 HE ARG 4 -5.858 -11.293 -2.726 38 1HH1 ARG 4 2HH1 ARG 4 -3.075 -12.012 -1.654 39 2HH1 ARG 4 1HH1 ARG 4 -2.312 -12.592 -3.098 40 1HH2 ARG 4 1HH2 ARG 4 -4.693 -11.230 -5.221 41 2HH2 ARG 4 2HH2 ARG 4 -3.228 -12.149 -5.117 42 H ARG 5 H ARG 5 -3.705 -6.119 -1.218 43 HA ARG 5 HA ARG 5 -1.695 -7.399 0.552 44 1HB ARG 5 2HB ARG 5 -2.055 -9.120 -1.043 45 2HB ARG 5 1HB ARG 5 -2.133 -7.970 -2.378 46 1HG ARG 5 2HG ARG 5 0.154 -7.741 -2.498 47 2HG ARG 5 1HG ARG 5 0.377 -8.018 -0.770 48 1HD ARG 5 2HD ARG 5 -0.700 -10.425 -1.828 49 2HD ARG 5 1HD ARG 5 0.610 -9.924 -2.915 50 HE ARG 5 HE ARG 5 0.920 -10.678 -0.100 51 1HH1 ARG 5 2HH1 ARG 5 2.049 -8.492 -2.489 52 2HH1 ARG 5 1HH1 ARG 5 3.717 -8.652 -2.050 53 1HH2 ARG 5 1HH2 ARG 5 3.126 -11.081 0.353 54 2HH2 ARG 5 2HH2 ARG 5 4.327 -10.117 -0.441 55 H TRP 6 H TRP 6 -1.089 -5.192 1.087 56 HA TRP 6 HA TRP 6 -0.365 -3.231 -0.873 57 1HB TRP 6 2HB TRP 6 0.334 -3.700 2.038 58 2HB TRP 6 1HB TRP 6 0.725 -2.217 1.166 59 HD1 TRP 6 HD1 TRP 6 -2.236 -4.231 2.416 60 HE1 TRP 6 HE1 TRP 6 -4.317 -2.708 2.387 61 HE3 TRP 6 HE3 TRP 6 -0.266 -0.192 0.118 62 HZ2 TRP 6 HZ2 TRP 6 -5.039 -0.066 1.499 63 HZ3 TRP 6 HZ3 TRP 6 -1.641 1.840 -0.324 64 HH2 TRP 6 HH2 TRP 6 -4.026 1.902 0.365 65 H GLN 7 H GLN 7 1.152 -4.084 -2.391 66 HA GLN 7 HA GLN 7 3.537 -5.530 -1.453 67 1HB GLN 7 2HB GLN 7 2.566 -6.293 -3.475 68 2HB GLN 7 1HB GLN 7 2.382 -4.655 -4.102 69 1HG GLN 7 2HG GLN 7 4.795 -4.424 -4.338 70 2HG GLN 7 1HG GLN 7 5.050 -5.997 -3.582 71 1HE2 GLN 7 2HE2 GLN 7 4.066 -5.792 -7.518 72 2HE2 GLN 7 1HE2 GLN 7 4.206 -4.388 -6.574 73 H TRP 8 H TRP 8 5.058 -4.205 -0.463 74 HA TRP 8 HA TRP 8 5.528 -1.491 -0.707 75 1HB TRP 8 2HB TRP 8 7.218 -3.905 -0.212 76 2HB TRP 8 1HB TRP 8 8.012 -2.336 -0.353 77 HD1 TRP 8 HD1 TRP 8 6.138 -4.439 2.011 78 HE1 TRP 8 HE1 TRP 8 5.576 -3.133 4.151 79 HE3 TRP 8 HE3 TRP 8 7.275 0.247 0.470 80 HZ2 TRP 8 HZ2 TRP 8 5.614 -0.429 5.095 81 HZ3 TRP 8 HZ3 TRP 8 7.013 2.190 1.990 82 HH2 TRP 8 HH2 TRP 8 6.180 1.856 4.304 83 H ARG 9 H ARG 9 5.438 -0.533 -2.769 84 HA ARG 9 HA ARG 9 6.787 -1.708 -5.081 85 1HB ARG 9 2HB ARG 9 5.262 0.807 -4.419 86 2HB ARG 9 1HB ARG 9 6.110 0.670 -5.961 87 1HG ARG 9 2HG ARG 9 4.457 -1.669 -5.196 88 2HG ARG 9 1HG ARG 9 3.566 -0.197 -5.581 89 1HD ARG 9 2HD ARG 9 5.741 -1.306 -7.382 90 2HD ARG 9 1HD ARG 9 4.022 -1.699 -7.584 91 HE ARG 9 HE ARG 9 4.368 1.148 -7.310 92 1HH1 ARG 9 1HH2 ARG 9 6.303 -0.288 -9.418 93 2HH1 ARG 9 2HH2 ARG 9 5.455 0.133 -10.868 94 1HH2 ARG 9 2HH1 ARG 9 2.597 1.180 -9.208 95 2HH2 ARG 9 1HH1 ARG 9 3.357 0.964 -10.749 96 H MET 10 H MET 10 8.116 0.294 -6.320 97 HA MET 10 HA MET 10 10.549 0.553 -4.719 98 1HB MET 10 2HB MET 10 10.061 1.933 -7.338 99 2HB MET 10 1HB MET 10 11.523 1.150 -6.756 100 1HG MET 10 2HG MET 10 10.034 -1.026 -6.821 101 2HG MET 10 1HG MET 10 9.076 -0.089 -7.968 102 1HE MET 10 1HE MET 10 11.915 -1.800 -6.879 103 2HE MET 10 3HE MET 10 12.632 -2.472 -8.350 104 3HE MET 10 2HE MET 10 13.295 -1.007 -7.633 105 H LYS 11 H LYS 11 11.522 2.550 -4.132 106 HA LYS 11 HA LYS 11 10.075 5.094 -4.451 107 1HB LYS 11 2HB LYS 11 9.673 3.336 -2.205 108 2HB LYS 11 1HB LYS 11 10.457 4.817 -1.656 109 1HG LYS 11 2HG LYS 11 8.067 4.890 -3.497 110 2HG LYS 11 1HG LYS 11 7.884 4.826 -1.743 111 1HD LYS 11 2HD LYS 11 7.896 7.128 -2.118 112 2HD LYS 11 1HD LYS 11 9.600 6.821 -1.778 113 1HE LYS 11 2HE LYS 11 10.194 6.924 -4.080 114 2HE LYS 11 1HE LYS 11 8.505 6.762 -4.603 115 1HZ LYS 11 3HZ LYS 11 9.569 9.011 -2.977 116 2HZ LYS 11 2HZ LYS 11 9.278 9.085 -4.650 117 3HZ LYS 11 1HZ LYS 11 7.987 8.859 -3.568 118 H LYS 12 H LYS 12 11.353 6.351 -2.243 119 HA LYS 12 HA LYS 12 13.864 7.092 -3.310 120 1HB LYS 12 2HB LYS 12 13.233 7.044 -0.356 121 2HB LYS 12 1HB LYS 12 14.171 8.236 -1.248 122 1HG LYS 12 2HG LYS 12 11.763 8.357 -2.555 123 2HG LYS 12 1HG LYS 12 11.252 8.036 -0.897 124 1HD LYS 12 2HD LYS 12 13.189 9.920 -0.490 125 2HD LYS 12 1HD LYS 12 12.528 10.442 -2.040 126 1HE LYS 12 2HE LYS 12 10.632 11.204 -1.053 127 2HE LYS 12 1HE LYS 12 10.413 9.680 -0.171 128 1HZ LYS 12 1HZ LYS 12 12.420 10.498 1.188 129 2HZ LYS 12 3HZ LYS 12 12.029 12.032 0.581 130 3HZ LYS 12 2HZ LYS 12 10.896 11.175 1.514 131 H LEU 13 H LEU 13 15.800 6.782 -1.392 132 HA LEU 13 HA LEU 13 16.627 4.043 -1.824 133 1HB LEU 13 2HB LEU 13 17.749 6.618 -1.017 134 2HB LEU 13 1HB LEU 13 18.478 5.246 -0.173 135 HG LEU 13 HG LEU 13 18.092 4.512 -2.894 136 1HD1 LEU 13 1HD1 LEU 13 18.110 7.055 -3.176 137 2HD1 LEU 13 3HD1 LEU 13 19.782 7.010 -2.614 138 3HD1 LEU 13 2HD1 LEU 13 19.328 6.173 -4.099 139 1HD2 LEU 13 1HD2 LEU 13 20.400 4.949 -1.015 140 2HD2 LEU 13 3HD2 LEU 13 19.821 3.446 -1.732 141 3HD2 LEU 13 2HD2 LEU 13 20.721 4.601 -2.713 142 H GLY 14 H GLY 14 16.951 2.453 -0.245 143 1HA GLY 14 2HA GLY 14 16.403 1.265 1.701 144 2HA GLY 14 1HA GLY 14 16.855 2.749 2.544 145 H ALA 15 H ALA 15 14.291 2.998 0.234 146 HA ALA 15 HA ALA 15 12.229 2.671 2.368 147 1HB ALA 15 3HB ALA 15 13.164 5.180 1.053 148 2HB ALA 15 2HB ALA 15 11.438 5.029 1.382 149 3HB ALA 15 1HB ALA 15 12.600 4.922 2.704 150 HA PRO 16 HA PRO 16 10.359 1.232 -1.467 151 1HB PRO 16 2HB PRO 16 8.749 -0.629 -0.250 152 2HB PRO 16 1HB PRO 16 10.465 -0.913 -0.609 153 1HG PRO 16 2HG PRO 16 9.150 -0.386 1.964 154 2HG PRO 16 1HG PRO 16 10.673 -1.213 1.621 155 1HD PRO 16 2HD PRO 16 10.328 1.448 2.553 156 2HD PRO 16 1HD PRO 16 11.843 0.657 2.074 157 H SER 17 H SER 17 7.798 0.813 -1.851 158 HA SER 17 HA SER 17 6.229 2.833 -0.288 159 1HB SER 17 2HB SER 17 7.266 3.180 -2.851 160 2HB SER 17 1HB SER 17 5.598 2.699 -3.144 161 HG SER 17 HG SER 17 4.894 4.445 -2.089 162 H ILE 18 H ILE 18 4.975 1.162 0.736 163 HA ILE 18 HA ILE 18 3.800 -1.006 -0.811 164 HB ILE 18 HB ILE 18 4.381 -0.512 1.824 165 1HG1 ILE 18 2HG1 ILE 18 2.334 -2.501 0.809 166 2HG1 ILE 18 1HG1 ILE 18 4.077 -2.700 0.670 167 1HG2 ILE 18 1HG2 ILE 18 2.368 0.946 2.040 168 2HG2 ILE 18 3HG2 ILE 18 1.362 -0.438 1.608 169 3HG2 ILE 18 2HG2 ILE 18 2.313 -0.466 3.093 170 1HD1 ILE 18 1HD1 ILE 18 3.754 -2.091 3.345 171 2HD1 ILE 18 3HD1 ILE 18 2.337 -3.082 2.999 172 3HD1 ILE 18 2HD1 ILE 18 3.952 -3.717 2.689 173 H THR 19 H THR 19 2.252 -0.581 -2.285 174 HA THR 19 HA THR 19 0.249 1.567 -1.699 175 HB THR 19 HB THR 19 0.922 0.264 -4.349 176 HG1 THR 19 HG1 THR 19 2.672 1.403 -4.414 177 1HG2 THR 19 1HG2 THR 19 -0.560 2.700 -3.427 178 2HG2 THR 19 3HG2 THR 19 0.237 2.725 -5.000 179 3HG2 THR 19 2HG2 THR 19 -1.007 1.520 -4.660 180 H CYS 20 H CYS 20 -1.950 1.025 -2.805 181 HA CYS 20 HA CYS 20 -2.868 -1.554 -1.773 182 1HB CYS 20 2HB CYS 20 -4.179 0.522 -1.604 183 2HB CYS 20 1HB CYS 20 -4.203 0.665 -3.361 184 H VAL 21 H VAL 21 -2.499 -3.389 -2.998 185 HA VAL 21 HA VAL 21 -2.506 -3.115 -5.961 186 HB VAL 21 HB VAL 21 -1.044 -4.960 -5.976 187 1HG1 VAL 21 2HG1 VAL 21 -0.652 -3.627 -3.282 188 2HG1 VAL 21 1HG1 VAL 21 0.535 -4.675 -4.058 189 3HG1 VAL 21 3HG1 VAL 21 0.082 -3.148 -4.812 190 1HG2 VAL 21 1HG2 VAL 21 -2.324 -5.703 -3.336 191 2HG2 VAL 21 3HG2 VAL 21 -2.376 -6.601 -4.853 192 3HG2 VAL 21 2HG2 VAL 21 -0.870 -6.494 -3.942 193 H ARG 22 H ARG 22 -4.888 -3.223 -4.226 194 HA ARG 22 HA ARG 22 -6.410 -5.188 -5.784 195 1HB ARG 22 2HB ARG 22 -5.155 -6.066 -3.495 196 2HB ARG 22 1HB ARG 22 -6.756 -5.636 -2.892 197 1HG ARG 22 2HG ARG 22 -6.807 -7.091 -5.449 198 2HG ARG 22 1HG ARG 22 -6.130 -8.023 -4.112 199 1HD ARG 22 2HD ARG 22 -8.154 -7.430 -2.742 200 2HD ARG 22 1HD ARG 22 -8.850 -6.672 -4.188 201 HE ARG 22 HE ARG 22 -8.077 -9.564 -4.060 202 1HH1 ARG 22 1HH2 ARG 22 -8.391 -9.181 -6.774 203 2HH1 ARG 22 2HH2 ARG 22 -10.095 -9.175 -7.086 204 1HH2 ARG 22 2HH1 ARG 22 -10.965 -8.587 -3.780 205 2HH2 ARG 22 1HH1 ARG 22 -11.552 -8.839 -5.391 206 H ARG 23 H ARG 23 -8.541 -4.475 -5.944 207 HA ARG 23 HA ARG 23 -9.310 -2.169 -4.213 208 1HB ARG 23 2HB ARG 23 -10.316 -3.140 -6.909 209 2HB ARG 23 1HB ARG 23 -10.794 -1.646 -6.114 210 1HG ARG 23 2HG ARG 23 -8.355 -0.974 -6.107 211 2HG ARG 23 1HG ARG 23 -8.044 -2.372 -7.136 212 1HD ARG 23 2HD ARG 23 -9.692 -1.482 -8.794 213 2HD ARG 23 1HD ARG 23 -9.875 -0.034 -7.784 214 HE ARG 23 HE ARG 23 -7.323 -0.864 -9.105 215 1HH1 ARG 23 2HH1 ARG 23 -6.794 0.754 -6.704 216 2HH1 ARG 23 1HH1 ARG 23 -6.847 2.377 -7.304 217 1HH2 ARG 23 1HH2 ARG 23 -8.493 1.521 -10.234 218 2HH2 ARG 23 2HH2 ARG 23 -7.809 2.813 -9.303 219 H ALA 24 H ALA 24 -9.632 -4.521 -2.893 220 HA ALA 24 HA ALA 24 -12.208 -5.793 -3.403 221 1HB ALA 24 1HB ALA 24 -10.085 -6.743 -2.313 222 2HB ALA 24 3HB ALA 24 -10.547 -5.837 -0.873 223 3HB ALA 24 2HB ALA 24 -11.604 -7.104 -1.495 224 H PHE 25 HN PHE 25 -13.689 -3.954 -3.344 225 HA PHE 25 HA PHE 25 -14.010 -1.942 -1.504 226 1HB PHE 25 2HB PHE 25 -16.388 -2.101 -2.028 227 2HB PHE 25 1HB PHE 25 -15.459 -2.520 -3.467 228 HD1 PHE 25 HD1 PHE 25 -15.112 -4.943 -4.062 229 HD2 PHE 25 HD2 PHE 25 -17.816 -3.694 -0.968 230 HE1 PHE 25 HE1 PHE 25 -16.222 -7.159 -4.138 231 HE2 PHE 25 HE2 PHE 25 -18.925 -5.910 -1.042 232 HZ PHE 25 HZ PHE 25 -18.129 -7.643 -2.627 No H/Q in entry = 232 Start of MODEL 3 1 1H PHE 1 3H PHE 1 -7.980 2.844 -1.227 2 2H PHE 1 2H PHE 1 -8.972 4.220 -1.328 3 3H PHE 1 1H PHE 1 -8.148 3.868 0.115 4 HA PHE 1 HA PHE 1 -10.423 3.236 0.425 5 1HB PHE 1 2HB PHE 1 -11.414 1.667 -1.255 6 2HB PHE 1 1HB PHE 1 -10.942 3.209 -1.968 7 HD1 PHE 1 HD2 PHE 1 -10.037 -0.361 -1.614 8 HD2 PHE 1 HD1 PHE 1 -9.105 3.369 -3.531 9 HE1 PHE 1 HE2 PHE 1 -8.541 -1.548 -3.197 10 HE2 PHE 1 HE1 PHE 1 -7.610 2.182 -5.114 11 HZ PHE 1 HZ PHE 1 -7.327 -0.276 -4.947 12 H LYS 2 H LYS 2 -11.051 0.459 0.154 13 HA LYS 2 HA LYS 2 -9.110 -0.676 2.058 14 1HB LYS 2 2HB LYS 2 -11.872 -1.122 1.115 15 2HB LYS 2 1HB LYS 2 -10.997 -2.598 1.523 16 1HG LYS 2 2HG LYS 2 -10.735 -0.334 3.433 17 2HG LYS 2 1HG LYS 2 -12.306 -1.135 3.370 18 1HD LYS 2 2HD LYS 2 -10.458 -3.232 3.337 19 2HD LYS 2 1HD LYS 2 -9.802 -2.088 4.508 20 1HE LYS 2 2HE LYS 2 -11.271 -3.045 5.972 21 2HE LYS 2 1HE LYS 2 -12.512 -2.105 5.119 22 1HZ LYS 2 2HZ LYS 2 -12.423 -4.010 3.427 23 2HZ LYS 2 1HZ LYS 2 -11.684 -4.904 4.668 24 3HZ LYS 2 3HZ LYS 2 -13.247 -4.284 4.887 25 H CYS 3 H CYS 3 -7.292 -1.607 1.181 26 HA CYS 3 HA CYS 3 -7.432 -2.901 -1.494 27 1HB CYS 3 2HB CYS 3 -5.641 -1.237 -0.375 28 2HB CYS 3 1HB CYS 3 -4.948 -2.773 0.140 29 H ARG 4 H ARG 4 -5.311 -4.705 -1.060 30 HA ARG 4 HA ARG 4 -6.144 -6.553 1.087 31 1HB ARG 4 2HB ARG 4 -7.738 -7.263 -0.445 32 2HB ARG 4 1HB ARG 4 -6.743 -6.834 -1.832 33 1HG ARG 4 2HG ARG 4 -5.889 -9.059 0.006 34 2HG ARG 4 1HG ARG 4 -7.078 -9.360 -1.263 35 1HD ARG 4 2HD ARG 4 -5.227 -8.012 -2.712 36 2HD ARG 4 1HD ARG 4 -4.173 -8.777 -1.505 37 HE ARG 4 HE ARG 4 -5.797 -10.194 -3.509 38 1HH1 ARG 4 2HH1 ARG 4 -4.533 -10.347 -0.320 39 2HH1 ARG 4 1HH1 ARG 4 -4.110 -12.024 -0.418 40 1HH2 ARG 4 1HH2 ARG 4 -5.065 -12.343 -3.736 41 2HH2 ARG 4 2HH2 ARG 4 -4.411 -13.154 -2.352 42 H ARG 5 H ARG 5 -3.991 -5.844 -1.651 43 HA ARG 5 HA ARG 5 -1.889 -7.482 -0.276 44 1HB ARG 5 2HB ARG 5 -3.175 -7.854 -2.838 45 2HB ARG 5 1HB ARG 5 -1.445 -7.592 -3.060 46 1HG ARG 5 2HG ARG 5 -2.522 -9.531 -1.007 47 2HG ARG 5 1HG ARG 5 -2.185 -10.017 -2.670 48 1HD ARG 5 2HD ARG 5 0.134 -9.626 -2.445 49 2HD ARG 5 1HD ARG 5 -0.090 -8.589 -1.023 50 HE ARG 5 HE ARG 5 -0.093 -10.551 0.281 51 1HH1 ARG 5 2HH1 ARG 5 0.199 -11.522 -2.899 52 2HH1 ARG 5 1HH1 ARG 5 -0.532 -13.078 -2.686 53 1HH2 ARG 5 1HH2 ARG 5 -1.596 -12.428 0.550 54 2HH2 ARG 5 2HH2 ARG 5 -1.548 -13.591 -0.733 55 H TRP 6 H TRP 6 -1.257 -5.207 0.483 56 HA TRP 6 HA TRP 6 -0.377 -3.215 -1.367 57 1HB TRP 6 2HB TRP 6 0.279 -3.882 1.511 58 2HB TRP 6 1HB TRP 6 0.804 -2.398 0.715 59 HD1 TRP 6 HD1 TRP 6 -2.301 -4.187 1.912 60 HE1 TRP 6 HE1 TRP 6 -4.252 -2.504 1.955 61 HE3 TRP 6 HE3 TRP 6 -0.044 -0.254 -0.306 62 HZ2 TRP 6 HZ2 TRP 6 -4.774 0.209 1.145 63 HZ3 TRP 6 HZ3 TRP 6 -1.258 1.888 -0.675 64 HH2 TRP 6 HH2 TRP 6 -3.623 2.119 0.049 65 H GLN 7 H GLN 7 1.215 -3.756 -2.878 66 HA GLN 7 HA GLN 7 3.438 -5.555 -2.081 67 1HB GLN 7 2HB GLN 7 2.437 -6.045 -4.182 68 2HB GLN 7 1HB GLN 7 2.405 -4.344 -4.650 69 1HG GLN 7 2HG GLN 7 4.714 -4.283 -5.071 70 2HG GLN 7 1HG GLN 7 5.025 -5.717 -4.092 71 1HE2 GLN 7 2HE2 GLN 7 4.078 -6.132 -8.014 72 2HE2 GLN 7 1HE2 GLN 7 4.194 -4.600 -7.291 73 H TRP 8 H TRP 8 5.133 -4.522 -1.070 74 HA TRP 8 HA TRP 8 5.726 -1.788 -1.023 75 1HB TRP 8 2HB TRP 8 7.248 -4.337 -0.674 76 2HB TRP 8 1HB TRP 8 8.132 -2.808 -0.648 77 HD1 TRP 8 HD1 TRP 8 6.069 -4.990 1.456 78 HE1 TRP 8 HE1 TRP 8 5.471 -3.839 3.673 79 HE3 TRP 8 HE3 TRP 8 7.459 -0.262 0.346 80 HZ2 TRP 8 HZ2 TRP 8 5.579 -1.221 4.834 81 HZ3 TRP 8 HZ3 TRP 8 7.213 1.568 2.005 82 HH2 TRP 8 HH2 TRP 8 6.271 1.092 4.250 83 H ARG 9 H ARG 9 5.789 -0.655 -2.975 84 HA ARG 9 HA ARG 9 7.105 -1.726 -5.354 85 1HB ARG 9 2HB ARG 9 5.876 0.913 -4.526 86 2HB ARG 9 1HB ARG 9 6.590 0.672 -6.120 87 1HG ARG 9 2HG ARG 9 5.053 -1.166 -6.578 88 2HG ARG 9 1HG ARG 9 4.386 -1.050 -4.949 89 1HD ARG 9 2HD ARG 9 2.836 0.160 -6.290 90 2HD ARG 9 1HD ARG 9 3.860 1.430 -5.589 91 HE ARG 9 HE ARG 9 5.098 0.516 -7.986 92 1HH1 ARG 9 2HH1 ARG 9 2.009 1.752 -7.174 93 2HH1 ARG 9 1HH1 ARG 9 1.968 2.898 -8.471 94 1HH2 ARG 9 1HH2 ARG 9 5.187 2.194 -9.550 95 2HH2 ARG 9 2HH2 ARG 9 3.767 3.150 -9.816 96 H MET 10 H MET 10 8.714 0.034 -6.422 97 HA MET 10 HA MET 10 11.050 0.112 -4.677 98 1HB MET 10 2HB MET 10 10.783 1.529 -7.319 99 2HB MET 10 1HB MET 10 12.179 0.688 -6.656 100 1HG MET 10 2HG MET 10 10.266 -1.311 -6.791 101 2HG MET 10 1HG MET 10 9.962 -0.371 -8.252 102 1HE MET 10 3HE MET 10 10.547 -1.417 -10.056 103 2HE MET 10 2HE MET 10 12.003 -2.319 -10.464 104 3HE MET 10 1HE MET 10 10.818 -3.022 -9.366 105 H LYS 11 H LYS 11 12.178 2.080 -4.093 106 HA LYS 11 HA LYS 11 10.801 4.669 -4.408 107 1HB LYS 11 2HB LYS 11 9.551 3.825 -2.569 108 2HB LYS 11 1HB LYS 11 10.981 3.107 -1.826 109 1HG LYS 11 2HG LYS 11 11.890 5.308 -1.330 110 2HG LYS 11 1HG LYS 11 10.564 6.087 -2.193 111 1HD LYS 11 2HD LYS 11 9.016 5.610 -0.531 112 2HD LYS 11 1HD LYS 11 9.903 4.192 0.031 113 1HE LYS 11 2HE LYS 11 11.051 5.424 1.553 114 2HE LYS 11 1HE LYS 11 11.470 6.645 0.335 115 1HZ LYS 11 3HZ LYS 11 8.676 6.485 1.163 116 2HZ LYS 11 2HZ LYS 11 9.766 7.149 2.284 117 3HZ LYS 11 1HZ LYS 11 9.602 7.841 0.741 118 H LYS 12 H LYS 12 12.130 6.414 -3.232 119 HA LYS 12 HA LYS 12 14.927 6.123 -3.897 120 1HB LYS 12 2HB LYS 12 13.737 8.200 -2.060 121 2HB LYS 12 1HB LYS 12 15.050 8.390 -3.218 122 1HG LYS 12 2HG LYS 12 12.883 7.514 -4.759 123 2HG LYS 12 1HG LYS 12 12.187 8.680 -3.635 124 1HD LYS 12 2HD LYS 12 14.687 9.226 -5.254 125 2HD LYS 12 1HD LYS 12 13.069 9.686 -5.785 126 1HE LYS 12 2HE LYS 12 13.023 10.713 -3.273 127 2HE LYS 12 1HE LYS 12 14.753 10.870 -3.642 128 1HZ LYS 12 2HZ LYS 12 14.081 11.798 -5.834 129 2HZ LYS 12 1HZ LYS 12 12.475 11.839 -5.282 130 3HZ LYS 12 3HZ LYS 12 13.657 12.784 -4.517 131 H LEU 13 H LEU 13 16.294 7.248 -1.802 132 HA LEU 13 HA LEU 13 17.009 5.113 -0.144 133 1HB LEU 13 2HB LEU 13 18.174 6.826 1.135 134 2HB LEU 13 1HB LEU 13 18.230 7.263 -0.573 135 HG LEU 13 HG LEU 13 15.828 8.292 0.710 136 1HD1 LEU 13 1HD1 LEU 13 18.369 8.525 2.152 137 2HD1 LEU 13 3HD1 LEU 13 17.659 10.091 1.763 138 3HD1 LEU 13 2HD1 LEU 13 16.734 8.910 2.691 139 1HD2 LEU 13 3HD2 LEU 13 17.118 8.918 -1.488 140 2HD2 LEU 13 2HD2 LEU 13 16.360 10.201 -0.543 141 3HD2 LEU 13 1HD2 LEU 13 18.096 9.920 -0.415 142 H GLY 14 H GLY 14 16.535 4.682 2.116 143 1HA GLY 14 2HA GLY 14 15.256 5.296 4.151 144 2HA GLY 14 1HA GLY 14 13.982 5.890 3.089 145 H ALA 15 H ALA 15 13.069 4.167 1.579 146 HA ALA 15 HA ALA 15 13.312 1.369 2.250 147 1HB ALA 15 3HB ALA 15 12.007 2.913 4.142 148 2HB ALA 15 2HB ALA 15 10.675 2.245 3.198 149 3HB ALA 15 1HB ALA 15 11.840 1.166 3.967 150 HA PRO 16 HA PRO 16 10.720 0.823 -1.258 151 1HB PRO 16 2HB PRO 16 8.928 -1.134 -0.507 152 2HB PRO 16 1HB PRO 16 10.648 -1.450 -0.838 153 1HG PRO 16 2HG PRO 16 9.241 -1.137 1.763 154 2HG PRO 16 1HG PRO 16 10.548 -2.240 1.311 155 1HD PRO 16 2HD PRO 16 10.926 0.042 2.756 156 2HD PRO 16 1HD PRO 16 12.174 -0.688 1.721 157 H SER 17 H SER 17 8.174 0.563 -1.863 158 HA SER 17 HA SER 17 6.598 2.444 -0.141 159 1HB SER 17 2HB SER 17 7.223 2.511 -3.093 160 2HB SER 17 1HB SER 17 5.793 3.318 -2.457 161 HG SER 17 HG SER 17 8.257 3.723 -1.190 162 H ILE 18 H ILE 18 5.205 0.776 0.622 163 HA ILE 18 HA ILE 18 4.037 -1.204 -1.164 164 HB ILE 18 HB ILE 18 4.508 -0.962 1.518 165 1HG1 ILE 18 2HG1 ILE 18 2.388 -2.742 0.285 166 2HG1 ILE 18 1HG1 ILE 18 4.122 -3.034 0.183 167 1HG2 ILE 18 1HG2 ILE 18 1.554 -0.480 1.094 168 2HG2 ILE 18 3HG2 ILE 18 2.253 -1.040 2.613 169 3HG2 ILE 18 2HG2 ILE 18 2.686 0.547 1.976 170 1HD1 ILE 18 2HD1 ILE 18 3.746 -2.609 2.885 171 2HD1 ILE 18 1HD1 ILE 18 2.283 -3.479 2.425 172 3HD1 ILE 18 3HD1 ILE 18 3.867 -4.191 2.112 173 H THR 19 H THR 19 2.512 -0.667 -2.635 174 HA THR 19 HA THR 19 0.588 1.537 -1.983 175 HB THR 19 HB THR 19 1.442 0.339 -4.641 176 HG1 THR 19 HG1 THR 19 2.128 2.879 -3.646 177 1HG2 THR 19 2HG2 THR 19 -0.340 2.630 -3.840 178 2HG2 THR 19 1HG2 THR 19 0.471 2.621 -5.406 179 3HG2 THR 19 3HG2 THR 19 -0.661 1.334 -4.991 180 H CYS 20 H CYS 20 -1.594 1.117 -3.247 181 HA CYS 20 HA CYS 20 -2.663 -1.434 -2.291 182 1HB CYS 20 2HB CYS 20 -3.886 0.705 -2.178 183 2HB CYS 20 1HB CYS 20 -3.828 0.841 -3.936 184 H VAL 21 H VAL 21 -2.837 -3.294 -3.526 185 HA VAL 21 HA VAL 21 -2.637 -2.997 -6.494 186 HB VAL 21 HB VAL 21 -0.974 -4.623 -6.574 187 1HG1 VAL 21 1HG1 VAL 21 -0.741 -3.565 -3.744 188 2HG1 VAL 21 3HG1 VAL 21 0.544 -4.415 -4.602 189 3HG1 VAL 21 2HG1 VAL 21 -0.030 -2.855 -5.194 190 1HG2 VAL 21 3HG2 VAL 21 -2.396 -5.768 -4.185 191 2HG2 VAL 21 2HG2 VAL 21 -2.005 -6.540 -5.722 192 3HG2 VAL 21 1HG2 VAL 21 -0.737 -6.262 -4.529 193 H ARG 22 H ARG 22 -4.915 -3.309 -4.623 194 HA ARG 22 HA ARG 22 -6.362 -5.358 -6.141 195 1HB ARG 22 2HB ARG 22 -4.972 -6.499 -4.309 196 2HB ARG 22 1HB ARG 22 -6.053 -5.718 -3.154 197 1HG ARG 22 2HG ARG 22 -7.469 -7.447 -3.445 198 2HG ARG 22 1HG ARG 22 -7.752 -6.846 -5.080 199 1HD ARG 22 2HD ARG 22 -5.348 -8.578 -4.503 200 2HD ARG 22 1HD ARG 22 -6.934 -9.308 -4.824 201 HE ARG 22 HE ARG 22 -6.449 -7.281 -6.779 202 1HH1 ARG 22 2HH1 ARG 22 -4.489 -9.854 -5.795 203 2HH1 ARG 22 1HH1 ARG 22 -4.377 -10.585 -7.361 204 1HH2 ARG 22 1HH2 ARG 22 -6.693 -8.451 -8.813 205 2HH2 ARG 22 2HH2 ARG 22 -5.625 -9.791 -9.070 206 H ARG 23 H ARG 23 -8.687 -5.317 -5.614 207 HA ARG 23 HA ARG 23 -9.494 -2.732 -4.349 208 1HB ARG 23 2HB ARG 23 -10.543 -4.540 -6.501 209 2HB ARG 23 1HB ARG 23 -11.683 -3.507 -5.637 210 1HG ARG 23 2HG ARG 23 -9.391 -1.931 -6.263 211 2HG ARG 23 1HG ARG 23 -9.878 -2.780 -7.728 212 1HD ARG 23 2HD ARG 23 -12.233 -1.810 -6.366 213 2HD ARG 23 1HD ARG 23 -11.096 -0.474 -6.634 214 HE ARG 23 HE ARG 23 -11.648 -2.340 -8.888 215 1HH1 ARG 23 1HH2 ARG 23 -10.133 0.345 -8.969 216 2HH1 ARG 23 2HH2 ARG 23 -11.317 1.353 -9.732 217 1HH2 ARG 23 2HH1 ARG 23 -13.932 -0.863 -9.203 218 2HH2 ARG 23 1HH1 ARG 23 -13.468 0.669 -9.864 219 H ALA 24 H ALA 24 -11.332 -2.771 -2.890 220 HA ALA 24 HA ALA 24 -12.602 -5.216 -2.024 221 1HB ALA 24 2HB ALA 24 -9.980 -4.461 -0.946 222 2HB ALA 24 1HB ALA 24 -11.190 -4.705 0.314 223 3HB ALA 24 3HB ALA 24 -10.835 -6.000 -0.830 224 H PHE 25 HN PHE 25 -14.237 -3.400 -2.391 225 HA PHE 25 HA PHE 25 -14.552 -1.031 -1.037 226 1HB PHE 25 2HB PHE 25 -17.019 -1.659 -1.041 227 2HB PHE 25 1HB PHE 25 -16.195 -1.874 -2.585 228 HD1 PHE 25 HD2 PHE 25 -17.486 -3.630 0.415 229 HD2 PHE 25 HD1 PHE 25 -15.850 -4.056 -3.534 230 HE1 PHE 25 HE2 PHE 25 -18.089 -6.035 0.426 231 HE2 PHE 25 HE1 PHE 25 -16.454 -6.462 -3.524 232 HZ PHE 25 HZ PHE 25 -17.573 -7.451 -1.544 No H/Q in entry = 232 Start of MODEL 4 1 1H PHE 1 2H PHE 1 -8.201 2.553 2.696 2 2H PHE 1 1H PHE 1 -8.633 3.931 1.803 3 3H PHE 1 3H PHE 1 -9.768 3.195 2.826 4 HA PHE 1 HA PHE 1 -10.420 2.416 0.751 5 1HB PHE 1 2HB PHE 1 -8.250 3.495 -0.140 6 2HB PHE 1 1HB PHE 1 -7.508 1.915 0.112 7 HD1 PHE 1 HD1 PHE 1 -10.390 3.601 -1.568 8 HD2 PHE 1 HD2 PHE 1 -7.775 0.194 -1.477 9 HE1 PHE 1 HE1 PHE 1 -11.352 2.805 -3.712 10 HE2 PHE 1 HE2 PHE 1 -8.737 -0.601 -3.621 11 HZ PHE 1 HZ PHE 1 -10.525 0.704 -4.738 12 H LYS 2 H LYS 2 -10.677 0.154 0.083 13 HA LYS 2 HA LYS 2 -9.737 -1.747 2.181 14 1HB LYS 2 2HB LYS 2 -12.104 -1.331 0.496 15 2HB LYS 2 1HB LYS 2 -11.581 -3.016 0.539 16 1HG LYS 2 2HG LYS 2 -13.002 -2.872 2.403 17 2HG LYS 2 1HG LYS 2 -11.403 -2.646 3.115 18 1HD LYS 2 2HD LYS 2 -12.517 -0.125 2.178 19 2HD LYS 2 1HD LYS 2 -13.577 -0.904 3.352 20 1HE LYS 2 2HE LYS 2 -11.024 -1.261 4.431 21 2HE LYS 2 1HE LYS 2 -11.003 0.396 3.794 22 1HZ LYS 2 3HZ LYS 2 -13.380 0.462 4.806 23 2HZ LYS 2 2HZ LYS 2 -12.809 -0.805 5.783 24 3HZ LYS 2 1HZ LYS 2 -12.037 0.708 5.810 25 H CYS 3 H CYS 3 -7.902 -2.857 1.615 26 HA CYS 3 HA CYS 3 -7.600 -3.715 -1.249 27 1HB CYS 3 2HB CYS 3 -6.049 -1.941 0.050 28 2HB CYS 3 1HB CYS 3 -5.245 -3.427 0.547 29 H ARG 4 H ARG 4 -5.354 -5.341 -0.740 30 HA ARG 4 HA ARG 4 -6.266 -7.371 1.235 31 1HB ARG 4 2HB ARG 4 -7.441 -8.099 -0.664 32 2HB ARG 4 1HB ARG 4 -6.147 -7.618 -1.759 33 1HG ARG 4 2HG ARG 4 -5.321 -9.626 0.222 34 2HG ARG 4 1HG ARG 4 -6.582 -10.190 -0.876 35 1HD ARG 4 2HD ARG 4 -4.835 -8.835 -2.569 36 2HD ARG 4 1HD ARG 4 -3.755 -9.669 -1.434 37 HE ARG 4 HE ARG 4 -5.666 -10.976 -3.267 38 1HH1 ARG 4 2HH1 ARG 4 -4.074 -11.232 -0.245 39 2HH1 ARG 4 1HH1 ARG 4 -3.692 -12.912 -0.427 40 1HH2 ARG 4 1HH2 ARG 4 -4.964 -13.125 -3.646 41 2HH2 ARG 4 2HH2 ARG 4 -4.197 -13.983 -2.352 42 H ARG 5 H ARG 5 -3.755 -6.260 -1.025 43 HA ARG 5 HA ARG 5 -1.717 -7.440 0.787 44 1HB ARG 5 2HB ARG 5 -2.094 -9.251 -0.700 45 2HB ARG 5 1HB ARG 5 -2.211 -8.180 -2.097 46 1HG ARG 5 2HG ARG 5 0.123 -7.745 -2.095 47 2HG ARG 5 1HG ARG 5 0.322 -8.392 -0.466 48 1HD ARG 5 2HD ARG 5 -0.761 -10.223 -2.582 49 2HD ARG 5 1HD ARG 5 0.979 -9.873 -2.572 50 HE ARG 5 HE ARG 5 -0.528 -11.128 -0.327 51 1HH1 ARG 5 2HH1 ARG 5 1.160 -10.402 1.471 52 2HH1 ARG 5 1HH1 ARG 5 2.729 -11.063 1.156 53 1HH2 ARG 5 1HH2 ARG 5 2.033 -11.831 -2.153 54 2HH2 ARG 5 2HH2 ARG 5 3.224 -11.872 -0.896 55 H TRP 6 H TRP 6 -1.040 -5.251 1.202 56 HA TRP 6 HA TRP 6 -0.378 -3.390 -0.881 57 1HB TRP 6 2HB TRP 6 0.372 -3.681 2.040 58 2HB TRP 6 1HB TRP 6 0.712 -2.242 1.077 59 HD1 TRP 6 HD1 TRP 6 -2.212 -4.285 2.409 60 HE1 TRP 6 HE1 TRP 6 -4.313 -2.789 2.371 61 HE3 TRP 6 HE3 TRP 6 -0.301 -0.250 0.063 62 HZ2 TRP 6 HZ2 TRP 6 -5.071 -0.164 1.454 63 HZ3 TRP 6 HZ3 TRP 6 -1.700 1.760 -0.398 64 HH2 TRP 6 HH2 TRP 6 -4.085 1.802 0.296 65 H GLN 7 H GLN 7 1.213 -4.040 -2.354 66 HA GLN 7 HA GLN 7 3.582 -5.540 -1.399 67 1HB GLN 7 2HB GLN 7 2.614 -6.353 -3.403 68 2HB GLN 7 1HB GLN 7 2.408 -4.730 -4.060 69 1HG GLN 7 2HG GLN 7 4.704 -4.497 -4.537 70 2HG GLN 7 1HG GLN 7 5.155 -5.803 -3.440 71 1HE2 GLN 7 2HE2 GLN 7 4.902 -6.827 -7.183 72 2HE2 GLN 7 1HE2 GLN 7 5.437 -5.351 -6.537 73 H TRP 8 H TRP 8 5.134 -4.226 -0.481 74 HA TRP 8 HA TRP 8 5.558 -1.494 -0.770 75 1HB TRP 8 2HB TRP 8 7.255 -3.886 -0.181 76 2HB TRP 8 1HB TRP 8 8.040 -2.313 -0.343 77 HD1 TRP 8 HD1 TRP 8 6.133 -4.380 2.026 78 HE1 TRP 8 HE1 TRP 8 5.517 -3.032 4.126 79 HE3 TRP 8 HE3 TRP 8 7.274 0.284 0.413 80 HZ2 TRP 8 HZ2 TRP 8 5.520 -0.308 5.014 81 HZ3 TRP 8 HZ3 TRP 8 6.968 2.256 1.887 82 HH2 TRP 8 HH2 TRP 8 6.088 1.963 4.188 83 H ARG 9 H ARG 9 5.527 -0.579 -2.853 84 HA ARG 9 HA ARG 9 6.921 -1.816 -5.107 85 1HB ARG 9 2HB ARG 9 5.414 0.738 -4.548 86 2HB ARG 9 1HB ARG 9 6.266 0.519 -6.077 87 1HG ARG 9 2HG ARG 9 4.699 -1.835 -5.378 88 2HG ARG 9 1HG ARG 9 3.693 -0.390 -5.480 89 1HD ARG 9 2HD ARG 9 5.617 -0.456 -7.662 90 2HD ARG 9 1HD ARG 9 4.605 -1.914 -7.650 91 HE ARG 9 HE ARG 9 2.954 0.361 -7.123 92 1HH1 ARG 9 2HH1 ARG 9 5.185 -0.068 -9.606 93 2HH1 ARG 9 1HH1 ARG 9 4.036 0.066 -10.895 94 1HH2 ARG 9 1HH2 ARG 9 1.279 0.074 -8.792 95 2HH2 ARG 9 2HH2 ARG 9 1.825 0.147 -10.434 96 H MET 10 H MET 10 8.334 0.063 -6.372 97 HA MET 10 HA MET 10 10.676 0.450 -4.649 98 1HB MET 10 2HB MET 10 10.376 1.542 -7.430 99 2HB MET 10 1HB MET 10 11.787 0.815 -6.672 100 1HG MET 10 2HG MET 10 10.371 -1.364 -6.617 101 2HG MET 10 1HG MET 10 9.361 -0.556 -7.816 102 1HE MET 10 3HE MET 10 9.744 -2.540 -9.147 103 2HE MET 10 2HE MET 10 9.825 -1.240 -10.334 104 3HE MET 10 1HE MET 10 10.972 -2.575 -10.420 105 H LYS 11 H LYS 11 11.639 2.514 -4.237 106 HA LYS 11 HA LYS 11 10.182 4.989 -4.909 107 1HB LYS 11 2HB LYS 11 9.706 3.495 -2.503 108 2HB LYS 11 1HB LYS 11 10.477 5.025 -2.084 109 1HG LYS 11 2HG LYS 11 8.755 6.054 -3.767 110 2HG LYS 11 1HG LYS 11 7.867 4.555 -3.493 111 1HD LYS 11 2HD LYS 11 7.740 4.973 -1.124 112 2HD LYS 11 1HD LYS 11 8.851 6.337 -1.251 113 1HE LYS 11 2HE LYS 11 6.830 6.967 -3.073 114 2HE LYS 11 1HE LYS 11 5.965 6.282 -1.682 115 1HZ LYS 11 1HZ LYS 11 7.296 7.697 -0.222 116 2HZ LYS 11 3HZ LYS 11 8.058 8.390 -1.569 117 3HZ LYS 11 2HZ LYS 11 6.393 8.627 -1.321 118 H LYS 12 H LYS 12 11.359 6.492 -2.794 119 HA LYS 12 HA LYS 12 13.850 7.247 -3.863 120 1HB LYS 12 2HB LYS 12 13.128 7.388 -0.932 121 2HB LYS 12 1HB LYS 12 14.083 8.534 -1.866 122 1HG LYS 12 2HG LYS 12 11.591 8.309 -3.193 123 2HG LYS 12 1HG LYS 12 11.230 8.482 -1.475 124 1HD LYS 12 2HD LYS 12 12.988 10.311 -3.138 125 2HD LYS 12 1HD LYS 12 11.396 10.697 -2.483 126 1HE LYS 12 2HE LYS 12 12.307 10.348 -0.171 127 2HE LYS 12 1HE LYS 12 13.917 10.124 -0.885 128 1HZ LYS 12 2HZ LYS 12 12.344 12.436 -1.746 129 2HZ LYS 12 1HZ LYS 12 13.050 12.504 -0.202 130 3HZ LYS 12 3HZ LYS 12 14.027 12.277 -1.570 131 H LEU 13 H LEU 13 15.727 7.220 -1.859 132 HA LEU 13 HA LEU 13 16.898 4.609 -2.143 133 1HB LEU 13 2HB LEU 13 18.731 5.649 -0.896 134 2HB LEU 13 1HB LEU 13 18.107 6.782 -2.096 135 HG LEU 13 HG LEU 13 16.544 7.144 0.238 136 1HD1 LEU 13 2HD1 LEU 13 19.527 7.103 0.797 137 2HD1 LEU 13 1HD1 LEU 13 18.295 7.738 1.888 138 3HD1 LEU 13 3HD1 LEU 13 18.329 6.017 1.503 139 1HD2 LEU 13 2HD2 LEU 13 18.768 8.748 -1.057 140 2HD2 LEU 13 1HD2 LEU 13 17.034 8.911 -1.339 141 3HD2 LEU 13 3HD2 LEU 13 17.723 9.382 0.215 142 H GLY 14 H GLY 14 17.023 2.947 -0.648 143 1HA GLY 14 2HA GLY 14 16.275 1.644 1.166 144 2HA GLY 14 1HA GLY 14 16.871 3.007 2.106 145 H ALA 15 H ALA 15 14.079 2.792 -0.097 146 HA ALA 15 HA ALA 15 12.173 2.890 2.123 147 1HB ALA 15 1HB ALA 15 13.184 5.301 0.724 148 2HB ALA 15 3HB ALA 15 11.437 5.232 0.963 149 3HB ALA 15 2HB ALA 15 12.522 5.140 2.350 150 HA PRO 16 HA PRO 16 10.296 1.211 -1.641 151 1HB PRO 16 2HB PRO 16 8.723 -0.603 -0.314 152 2HB PRO 16 1HB PRO 16 10.431 -0.899 -0.705 153 1HG PRO 16 2HG PRO 16 9.184 -0.128 1.872 154 2HG PRO 16 1HG PRO 16 10.586 -1.159 1.558 155 1HD PRO 16 2HD PRO 16 10.703 1.476 2.407 156 2HD PRO 16 1HD PRO 16 12.028 0.592 1.620 157 H SER 17 H SER 17 7.737 0.762 -1.943 158 HA SER 17 HA SER 17 6.173 2.805 -0.415 159 1HB SER 17 2HB SER 17 5.252 3.111 -2.964 160 2HB SER 17 1HB SER 17 6.530 4.102 -2.268 161 HG SER 17 HG SER 17 6.706 2.567 -4.360 162 H ILE 18 H ILE 18 4.933 1.130 0.602 163 HA ILE 18 HA ILE 18 3.777 -1.063 -0.917 164 HB ILE 18 HB ILE 18 4.345 -0.508 1.707 165 1HG1 ILE 18 2HG1 ILE 18 2.320 -2.538 0.725 166 2HG1 ILE 18 1HG1 ILE 18 4.066 -2.724 0.613 167 1HG2 ILE 18 3HG2 ILE 18 1.348 -0.263 1.357 168 2HG2 ILE 18 2HG2 ILE 18 2.134 -0.614 2.897 169 3HG2 ILE 18 1HG2 ILE 18 2.435 0.921 2.083 170 1HD1 ILE 18 1HD1 ILE 18 3.718 -2.058 3.265 171 2HD1 ILE 18 3HD1 ILE 18 2.298 -3.050 2.935 172 3HD1 ILE 18 2HD1 ILE 18 3.913 -3.701 2.653 173 H THR 19 H THR 19 2.114 -0.785 -2.322 174 HA THR 19 HA THR 19 0.106 1.371 -1.751 175 HB THR 19 HB THR 19 1.237 1.902 -3.757 176 HG1 THR 19 HG1 THR 19 -0.330 1.063 -5.424 177 1HG2 THR 19 3HG2 THR 19 1.085 -1.052 -4.396 178 2HG2 THR 19 2HG2 THR 19 1.661 0.171 -5.528 179 3HG2 THR 19 1HG2 THR 19 2.537 -0.123 -4.025 180 H CYS 20 H CYS 20 -2.049 0.767 -2.983 181 HA CYS 20 HA CYS 20 -2.956 -1.792 -1.880 182 1HB CYS 20 2HB CYS 20 -4.313 0.273 -1.848 183 2HB CYS 20 1HB CYS 20 -4.292 0.319 -3.610 184 H VAL 21 H VAL 21 -2.639 -3.684 -3.016 185 HA VAL 21 HA VAL 21 -2.505 -3.505 -5.991 186 HB VAL 21 HB VAL 21 -0.917 -5.227 -5.905 187 1HG1 VAL 21 1HG1 VAL 21 -0.723 -3.863 -3.202 188 2HG1 VAL 21 3HG1 VAL 21 0.562 -4.828 -3.927 189 3HG1 VAL 21 2HG1 VAL 21 0.036 -3.334 -4.704 190 1HG2 VAL 21 1HG2 VAL 21 -2.255 -6.034 -3.310 191 2HG2 VAL 21 3HG2 VAL 21 -2.205 -6.937 -4.824 192 3HG2 VAL 21 2HG2 VAL 21 -0.739 -6.746 -3.863 193 H ARG 22 H ARG 22 -4.889 -3.713 -4.236 194 HA ARG 22 HA ARG 22 -6.311 -5.752 -5.784 195 1HB ARG 22 2HB ARG 22 -5.098 -6.971 -3.932 196 2HB ARG 22 1HB ARG 22 -6.064 -6.051 -2.777 197 1HG ARG 22 2HG ARG 22 -7.573 -7.732 -2.966 198 2HG ARG 22 1HG ARG 22 -7.978 -7.005 -4.521 199 1HD ARG 22 2HD ARG 22 -5.710 -8.527 -5.091 200 2HD ARG 22 1HD ARG 22 -6.647 -9.546 -3.981 201 HE ARG 22 HE ARG 22 -8.154 -9.829 -5.770 202 1HH1 ARG 22 1HH2 ARG 22 -9.757 -7.625 -5.880 203 2HH1 ARG 22 2HH2 ARG 22 -9.281 -6.703 -7.266 204 1HH2 ARG 22 2HH1 ARG 22 -6.195 -8.253 -7.567 205 2HH2 ARG 22 1HH1 ARG 22 -7.264 -7.059 -8.222 206 H ARG 23 H ARG 23 -8.112 -4.516 -6.281 207 HA ARG 23 HA ARG 23 -9.166 -2.623 -4.255 208 1HB ARG 23 2HB ARG 23 -9.826 -3.180 -7.168 209 2HB ARG 23 1HB ARG 23 -10.492 -1.854 -6.219 210 1HG ARG 23 2HG ARG 23 -8.160 -1.042 -5.805 211 2HG ARG 23 1HG ARG 23 -7.574 -2.297 -6.897 212 1HD ARG 23 2HD ARG 23 -8.077 -1.025 -8.704 213 2HD ARG 23 1HD ARG 23 -9.741 -0.797 -8.130 214 HE ARG 23 HE ARG 23 -8.971 1.113 -6.808 215 1HH1 ARG 23 1HH2 ARG 23 -6.279 -0.547 -8.037 216 2HH1 ARG 23 2HH2 ARG 23 -5.358 0.878 -8.385 217 1HH2 ARG 23 2HH1 ARG 23 -7.945 3.056 -7.618 218 2HH2 ARG 23 1HH1 ARG 23 -6.302 2.919 -8.148 219 H ALA 24 H ALA 24 -9.629 -5.113 -3.302 220 HA ALA 24 HA ALA 24 -11.986 -6.456 -4.239 221 1HB ALA 24 3HB ALA 24 -10.220 -7.366 -2.730 222 2HB ALA 24 2HB ALA 24 -10.780 -6.281 -1.458 223 3HB ALA 24 1HB ALA 24 -11.836 -7.563 -2.052 224 H PHE 25 HN PHE 25 -14.142 -5.990 -3.875 225 HA PHE 25 HA PHE 25 -15.122 -4.523 -1.625 226 1HB PHE 25 2HB PHE 25 -13.993 -3.062 -3.794 227 2HB PHE 25 1HB PHE 25 -15.732 -2.789 -3.785 228 HD1 PHE 25 HD2 PHE 25 -16.263 -3.131 -0.844 229 HD2 PHE 25 HD1 PHE 25 -13.187 -0.984 -2.937 230 HE1 PHE 25 HE2 PHE 25 -16.018 -1.597 1.090 231 HE2 PHE 25 HE1 PHE 25 -12.942 0.550 -1.004 232 HZ PHE 25 HZ PHE 25 -14.358 0.243 1.009 No H/Q in entry = 232 Start of MODEL 5 1 1H PHE 1 1H PHE 1 -7.021 3.494 1.345 2 2H PHE 1 3H PHE 1 -6.708 3.434 -0.322 3 3H PHE 1 2H PHE 1 -7.887 4.499 0.282 4 HA PHE 1 HA PHE 1 -9.453 2.879 0.536 5 1HB PHE 1 2HB PHE 1 -8.389 3.079 -1.824 6 2HB PHE 1 1HB PHE 1 -7.658 1.513 -1.472 7 HD1 PHE 1 HD2 PHE 1 -10.988 3.237 -1.298 8 HD2 PHE 1 HD1 PHE 1 -8.849 -0.421 -2.001 9 HE1 PHE 1 HE2 PHE 1 -13.115 2.107 -1.890 10 HE2 PHE 1 HE1 PHE 1 -10.975 -1.551 -2.594 11 HZ PHE 1 HZ PHE 1 -13.108 -0.287 -2.539 12 H LYS 2 H LYS 2 -10.018 0.851 1.439 13 HA LYS 2 HA LYS 2 -8.002 -0.430 3.108 14 1HB LYS 2 2HB LYS 2 -10.864 -0.264 2.814 15 2HB LYS 2 1HB LYS 2 -10.391 -1.959 2.945 16 1HG LYS 2 2HG LYS 2 -9.063 -1.408 4.974 17 2HG LYS 2 1HG LYS 2 -9.622 0.260 4.863 18 1HD LYS 2 2HD LYS 2 -11.670 -0.245 5.701 19 2HD LYS 2 1HD LYS 2 -11.788 -1.729 4.755 20 1HE LYS 2 2HE LYS 2 -11.540 -2.730 6.813 21 2HE LYS 2 1HE LYS 2 -9.818 -2.409 6.532 22 1HZ LYS 2 1HZ LYS 2 -11.586 -0.328 7.656 23 2HZ LYS 2 3HZ LYS 2 -10.873 -1.489 8.667 24 3HZ LYS 2 2HZ LYS 2 -9.894 -0.450 7.748 25 H CYS 3 H CYS 3 -6.618 -1.024 1.120 26 HA CYS 3 HA CYS 3 -7.535 -3.085 -0.703 27 1HB CYS 3 2HB CYS 3 -5.518 -1.312 -0.657 28 2HB CYS 3 1HB CYS 3 -4.652 -2.721 -0.053 29 H ARG 4 H ARG 4 -5.436 -4.906 -0.622 30 HA ARG 4 HA ARG 4 -5.567 -6.189 2.062 31 1HB ARG 4 2HB ARG 4 -6.240 -8.300 0.871 32 2HB ARG 4 1HB ARG 4 -7.452 -7.024 0.788 33 1HG ARG 4 2HG ARG 4 -7.354 -7.726 -1.435 34 2HG ARG 4 1HG ARG 4 -6.224 -6.374 -1.435 35 1HD ARG 4 2HD ARG 4 -4.695 -7.832 -2.277 36 2HD ARG 4 1HD ARG 4 -4.665 -8.576 -0.667 37 HE ARG 4 HE ARG 4 -6.703 -9.403 -2.695 38 1HH1 ARG 4 2HH1 ARG 4 -7.063 -10.814 -0.243 39 2HH1 ARG 4 1HH1 ARG 4 -6.019 -12.191 -0.363 40 1HH2 ARG 4 1HH2 ARG 4 -4.115 -10.856 -2.935 41 2HH2 ARG 4 2HH2 ARG 4 -4.350 -12.215 -1.887 42 H ARG 5 H ARG 5 -4.100 -6.078 -1.168 43 HA ARG 5 HA ARG 5 -1.745 -7.577 -0.071 44 1HB ARG 5 2HB ARG 5 -2.986 -8.722 -1.852 45 2HB ARG 5 1HB ARG 5 -2.826 -7.306 -2.889 46 1HG ARG 5 2HG ARG 5 -0.941 -8.297 -3.662 47 2HG ARG 5 1HG ARG 5 -0.214 -7.791 -2.137 48 1HD ARG 5 2HD ARG 5 -1.770 -10.364 -2.223 49 2HD ARG 5 1HD ARG 5 -0.100 -10.332 -2.822 50 HE ARG 5 HE ARG 5 -0.939 -9.747 -0.034 51 1HH1 ARG 5 2HH1 ARG 5 1.345 -11.192 -1.980 52 2HH1 ARG 5 1HH1 ARG 5 2.726 -10.644 -1.089 53 1HH2 ARG 5 1HH2 ARG 5 0.903 -8.487 0.922 54 2HH2 ARG 5 2HH2 ARG 5 2.475 -9.113 0.554 55 H TRP 6 H TRP 6 -1.074 -5.327 0.723 56 HA TRP 6 HA TRP 6 -0.363 -3.304 -1.197 57 1HB TRP 6 2HB TRP 6 0.399 -3.851 1.685 58 2HB TRP 6 1HB TRP 6 0.724 -2.339 0.839 59 HD1 TRP 6 HD1 TRP 6 -2.243 -4.527 1.875 60 HE1 TRP 6 HE1 TRP 6 -4.308 -3.003 2.093 61 HE3 TRP 6 HE3 TRP 6 -0.226 -0.192 0.287 62 HZ2 TRP 6 HZ2 TRP 6 -5.002 -0.242 1.654 63 HZ3 TRP 6 HZ3 TRP 6 -1.575 1.902 0.183 64 HH2 TRP 6 HH2 TRP 6 -3.964 1.876 0.865 65 H GLN 7 H GLN 7 1.107 -4.171 -2.752 66 HA GLN 7 HA GLN 7 3.477 -5.679 -1.864 67 1HB GLN 7 2HB GLN 7 2.372 -6.329 -3.905 68 2HB GLN 7 1HB GLN 7 2.419 -4.676 -4.520 69 1HG GLN 7 2HG GLN 7 4.367 -5.204 -5.523 70 2HG GLN 7 1HG GLN 7 5.087 -5.283 -3.915 71 1HE2 GLN 7 2HE2 GLN 7 4.009 -8.786 -5.779 72 2HE2 GLN 7 1HE2 GLN 7 3.292 -7.330 -6.273 73 H TRP 8 H TRP 8 4.895 -4.293 -0.760 74 HA TRP 8 HA TRP 8 5.422 -1.612 -1.006 75 1HB TRP 8 2HB TRP 8 7.088 -4.042 -0.499 76 2HB TRP 8 1HB TRP 8 7.897 -2.478 -0.615 77 HD1 TRP 8 HD1 TRP 8 5.973 -4.589 1.697 78 HE1 TRP 8 HE1 TRP 8 5.383 -3.299 3.840 79 HE3 TRP 8 HE3 TRP 8 7.166 0.112 0.224 80 HZ2 TRP 8 HZ2 TRP 8 5.423 -0.605 4.812 81 HZ3 TRP 8 HZ3 TRP 8 6.892 2.039 1.761 82 HH2 TRP 8 HH2 TRP 8 6.017 1.684 4.056 83 H ARG 9 H ARG 9 5.424 -0.605 -3.040 84 HA ARG 9 HA ARG 9 6.795 -1.773 -5.346 85 1HB ARG 9 2HB ARG 9 5.334 0.780 -4.678 86 2HB ARG 9 1HB ARG 9 6.192 0.620 -6.210 87 1HG ARG 9 2HG ARG 9 4.896 -1.395 -6.750 88 2HG ARG 9 1HG ARG 9 4.056 -1.283 -5.202 89 1HD ARG 9 2HD ARG 9 2.510 -0.144 -6.485 90 2HD ARG 9 1HD ARG 9 3.597 1.221 -6.163 91 HE ARG 9 HE ARG 9 4.814 0.336 -8.322 92 1HH1 ARG 9 1HH2 ARG 9 3.200 -1.586 -9.493 93 2HH1 ARG 9 2HH2 ARG 9 1.958 -0.736 -10.349 94 1HH2 ARG 9 2HH1 ARG 9 2.447 2.240 -8.638 95 2HH2 ARG 9 1HH1 ARG 9 1.532 1.431 -9.865 96 H MET 10 H MET 10 8.220 0.206 -6.512 97 HA MET 10 HA MET 10 10.568 0.443 -4.755 98 1HB MET 10 2HB MET 10 10.291 1.614 -7.510 99 2HB MET 10 1HB MET 10 11.707 0.899 -6.753 100 1HG MET 10 2HG MET 10 9.277 -0.538 -7.836 101 2HG MET 10 1HG MET 10 10.951 -0.703 -8.358 102 1HE MET 10 2HE MET 10 11.523 -2.691 -8.325 103 2HE MET 10 1HE MET 10 11.764 -3.810 -6.985 104 3HE MET 10 3HE MET 10 10.188 -3.704 -7.782 105 H LYS 11 H LYS 11 11.581 2.479 -4.292 106 HA LYS 11 HA LYS 11 10.169 5.001 -4.873 107 1HB LYS 11 2HB LYS 11 9.635 3.434 -2.534 108 2HB LYS 11 1HB LYS 11 10.459 4.914 -2.041 109 1HG LYS 11 2HG LYS 11 8.769 6.039 -3.740 110 2HG LYS 11 1HG LYS 11 7.819 4.590 -3.413 111 1HD LYS 11 2HD LYS 11 7.717 5.060 -1.078 112 2HD LYS 11 1HD LYS 11 8.977 6.288 -1.197 113 1HE LYS 11 2HE LYS 11 7.034 7.160 -3.006 114 2HE LYS 11 1HE LYS 11 6.104 6.572 -1.613 115 1HZ LYS 11 1HZ LYS 11 7.909 7.764 -0.251 116 2HZ LYS 11 3HZ LYS 11 8.235 8.614 -1.683 117 3HZ LYS 11 2HZ LYS 11 6.694 8.708 -0.973 118 H LYS 12 H LYS 12 11.363 6.397 -2.691 119 HA LYS 12 HA LYS 12 13.867 7.158 -3.723 120 1HB LYS 12 2HB LYS 12 13.139 7.185 -0.789 121 2HB LYS 12 1HB LYS 12 14.115 8.355 -1.671 122 1HG LYS 12 2HG LYS 12 11.894 8.599 -3.116 123 2HG LYS 12 1HG LYS 12 11.144 8.025 -1.626 124 1HD LYS 12 2HD LYS 12 13.192 10.124 -1.257 125 2HD LYS 12 1HD LYS 12 11.740 10.644 -2.114 126 1HE LYS 12 2HE LYS 12 11.164 10.993 0.153 127 2HE LYS 12 1HE LYS 12 10.473 9.392 -0.175 128 1HZ LYS 12 1HZ LYS 12 12.918 8.665 0.419 129 2HZ LYS 12 3HZ LYS 12 12.886 10.098 1.324 130 3HZ LYS 12 2HZ LYS 12 11.743 8.878 1.627 131 H LEU 13 H LEU 13 15.739 7.018 -1.717 132 HA LEU 13 HA LEU 13 16.875 4.408 -2.111 133 1HB LEU 13 2HB LEU 13 18.702 5.369 -0.771 134 2HB LEU 13 1HB LEU 13 18.133 6.535 -1.966 135 HG LEU 13 HG LEU 13 16.531 6.837 0.377 136 1HD1 LEU 13 1HD1 LEU 13 18.850 5.737 1.213 137 2HD1 LEU 13 3HD1 LEU 13 19.347 7.427 1.134 138 3HD1 LEU 13 2HD1 LEU 13 17.984 6.955 2.150 139 1HD2 LEU 13 3HD2 LEU 13 18.236 8.391 -1.424 140 2HD2 LEU 13 2HD2 LEU 13 16.744 8.865 -0.609 141 3HD2 LEU 13 1HD2 LEU 13 18.290 8.992 0.233 142 H GLY 14 H GLY 14 16.963 2.675 -0.698 143 1HA GLY 14 2HA GLY 14 16.188 1.299 1.049 144 2HA GLY 14 1HA GLY 14 16.799 2.608 2.056 145 H ALA 15 H ALA 15 14.015 2.536 -0.167 146 HA ALA 15 HA ALA 15 12.102 2.565 2.050 147 1HB ALA 15 3HB ALA 15 13.288 4.893 1.744 148 2HB ALA 15 2HB ALA 15 12.198 5.052 0.367 149 3HB ALA 15 1HB ALA 15 11.543 4.835 1.991 150 HA PRO 16 HA PRO 16 10.213 1.064 -1.782 151 1HB PRO 16 2HB PRO 16 8.605 -0.774 -0.531 152 2HB PRO 16 1HB PRO 16 10.310 -1.081 -0.926 153 1HG PRO 16 2HG PRO 16 9.064 -0.391 1.674 154 2HG PRO 16 1HG PRO 16 10.451 -1.432 1.324 155 1HD PRO 16 2HD PRO 16 10.606 1.167 2.275 156 2HD PRO 16 1HD PRO 16 11.920 0.292 1.461 157 H SER 17 H SER 17 7.649 0.669 -2.111 158 HA SER 17 HA SER 17 6.122 2.701 -0.528 159 1HB SER 17 2HB SER 17 7.092 2.885 -3.216 160 2HB SER 17 1HB SER 17 5.336 2.766 -3.278 161 HG SER 17 HG SER 17 5.159 4.610 -2.197 162 H ILE 18 H ILE 18 4.857 1.040 0.477 163 HA ILE 18 HA ILE 18 3.649 -1.104 -1.081 164 HB ILE 18 HB ILE 18 4.259 -0.597 1.560 165 1HG1 ILE 18 2HG1 ILE 18 2.329 -2.651 0.448 166 2HG1 ILE 18 1HG1 ILE 18 4.085 -2.796 0.491 167 1HG2 ILE 18 1HG2 ILE 18 2.204 0.793 1.805 168 2HG2 ILE 18 3HG2 ILE 18 1.239 -0.611 1.352 169 3HG2 ILE 18 2HG2 ILE 18 2.189 -0.637 2.837 170 1HD1 ILE 18 2HD1 ILE 18 3.601 -2.240 3.098 171 2HD1 ILE 18 1HD1 ILE 18 2.109 -3.085 2.685 172 3HD1 ILE 18 3HD1 ILE 18 3.667 -3.883 2.459 173 H THR 19 H THR 19 2.006 -0.707 -2.486 174 HA THR 19 HA THR 19 0.045 1.465 -1.828 175 HB THR 19 HB THR 19 1.461 1.684 -3.883 176 HG1 THR 19 HG1 THR 19 -0.718 2.485 -3.776 177 1HG2 THR 19 2HG2 THR 19 0.159 -0.968 -4.467 178 2HG2 THR 19 1HG2 THR 19 0.714 0.075 -5.778 179 3HG2 THR 19 3HG2 THR 19 1.863 -0.526 -4.581 180 H CYS 20 H CYS 20 -1.827 0.488 -3.849 181 HA CYS 20 HA CYS 20 -2.862 -1.922 -2.390 182 1HB CYS 20 2HB CYS 20 -4.285 -0.009 -2.132 183 2HB CYS 20 1HB CYS 20 -4.155 0.403 -3.841 184 H VAL 21 H VAL 21 -2.496 -3.758 -3.616 185 HA VAL 21 HA VAL 21 -2.635 -3.496 -6.584 186 HB VAL 21 HB VAL 21 -0.982 -5.141 -6.686 187 1HG1 VAL 21 1HG1 VAL 21 -0.655 -3.979 -3.905 188 2HG1 VAL 21 3HG1 VAL 21 0.601 -4.858 -4.773 189 3HG1 VAL 21 2HG1 VAL 21 0.005 -3.323 -5.403 190 1HG2 VAL 21 1HG2 VAL 21 -2.471 -6.261 -4.384 191 2HG2 VAL 21 3HG2 VAL 21 -1.735 -7.087 -5.758 192 3HG2 VAL 21 2HG2 VAL 21 -0.738 -6.586 -4.392 193 H ARG 22 H ARG 22 -4.810 -3.850 -4.568 194 HA ARG 22 HA ARG 22 -6.381 -5.812 -6.063 195 1HB ARG 22 2HB ARG 22 -4.820 -6.621 -3.849 196 2HB ARG 22 1HB ARG 22 -6.488 -6.579 -3.276 197 1HG ARG 22 2HG ARG 22 -7.098 -8.340 -4.561 198 2HG ARG 22 1HG ARG 22 -6.191 -7.753 -5.954 199 1HD ARG 22 2HD ARG 22 -4.288 -8.521 -3.966 200 2HD ARG 22 1HD ARG 22 -5.454 -9.847 -4.147 201 HE ARG 22 HE ARG 22 -4.746 -8.789 -6.729 202 1HH1 ARG 22 1HH2 ARG 22 -4.847 -11.670 -5.368 203 2HH1 ARG 22 2HH2 ARG 22 -3.262 -12.217 -5.800 204 1HH2 ARG 22 2HH1 ARG 22 -2.149 -9.076 -6.758 205 2HH2 ARG 22 1HH1 ARG 22 -1.734 -10.750 -6.586 206 H ARG 23 H ARG 23 -7.760 -3.904 -6.316 207 HA ARG 23 HA ARG 23 -8.813 -2.533 -3.957 208 1HB ARG 23 2HB ARG 23 -9.569 -2.547 -6.901 209 2HB ARG 23 1HB ARG 23 -10.174 -1.392 -5.714 210 1HG ARG 23 2HG ARG 23 -7.935 -0.556 -5.297 211 2HG ARG 23 1HG ARG 23 -7.236 -1.809 -6.325 212 1HD ARG 23 2HD ARG 23 -7.877 -0.752 -8.281 213 2HD ARG 23 1HD ARG 23 -9.313 -0.023 -7.536 214 HE ARG 23 HE ARG 23 -6.541 0.901 -6.872 215 1HH1 ARG 23 1HH2 ARG 23 -7.741 2.500 -5.167 216 2HH1 ARG 23 2HH2 ARG 23 -8.598 3.736 -6.026 217 1HH2 ARG 23 2HH1 ARG 23 -8.568 2.029 -9.044 218 2HH2 ARG 23 1HH1 ARG 23 -9.066 3.470 -8.221 219 H ALA 24 H ALA 24 -9.605 -4.640 -2.948 220 HA ALA 24 HA ALA 24 -11.948 -5.919 -4.188 221 1HB ALA 24 1HB ALA 24 -9.949 -6.697 -2.496 222 2HB ALA 24 3HB ALA 24 -11.255 -6.399 -1.349 223 3HB ALA 24 2HB ALA 24 -11.479 -7.557 -2.660 224 H PHE 25 HN PHE 25 -13.986 -5.102 -3.934 225 HA PHE 25 HA PHE 25 -14.806 -2.817 -2.652 226 1HB PHE 25 2HB PHE 25 -16.042 -5.430 -3.358 227 2HB PHE 25 1HB PHE 25 -16.984 -4.378 -2.301 228 HD1 PHE 25 HD2 PHE 25 -17.045 -1.826 -3.041 229 HD2 PHE 25 HD1 PHE 25 -16.215 -5.124 -5.664 230 HE1 PHE 25 HE2 PHE 25 -17.689 -0.436 -4.992 231 HE2 PHE 25 HE1 PHE 25 -16.858 -3.735 -7.615 232 HZ PHE 25 HZ PHE 25 -17.596 -1.390 -7.279 No H/Q in entry = 232 Start of MODEL 6 1 1H PHE 1 2H PHE 1 -7.776 2.417 2.755 2 2H PHE 1 1H PHE 1 -8.360 3.880 2.118 3 3H PHE 1 3H PHE 1 -9.336 2.959 3.155 4 HA PHE 1 HA PHE 1 -10.182 2.508 1.022 5 1HB PHE 1 2HB PHE 1 -8.088 3.612 0.058 6 2HB PHE 1 1HB PHE 1 -7.314 2.032 0.174 7 HD1 PHE 1 HD1 PHE 1 -10.201 3.850 -1.323 8 HD2 PHE 1 HD2 PHE 1 -7.745 0.326 -1.425 9 HE1 PHE 1 HE1 PHE 1 -11.264 3.170 -3.458 10 HE2 PHE 1 HE2 PHE 1 -8.809 -0.353 -3.561 11 HZ PHE 1 HZ PHE 1 -10.569 1.069 -4.576 12 H LYS 2 H LYS 2 -10.802 0.382 0.430 13 HA LYS 2 HA LYS 2 -9.878 -1.759 2.202 14 1HB LYS 2 2HB LYS 2 -11.813 -1.668 -0.138 15 2HB LYS 2 1HB LYS 2 -11.657 -3.013 0.993 16 1HG LYS 2 2HG LYS 2 -11.953 -0.564 2.474 17 2HG LYS 2 1HG LYS 2 -13.254 -0.688 1.289 18 1HD LYS 2 2HD LYS 2 -14.230 -1.968 2.915 19 2HD LYS 2 1HD LYS 2 -13.226 -3.235 2.208 20 1HE LYS 2 2HE LYS 2 -11.737 -1.636 4.153 21 2HE LYS 2 1HE LYS 2 -13.153 -2.426 4.873 22 1HZ LYS 2 2HZ LYS 2 -11.600 -3.981 2.957 23 2HZ LYS 2 1HZ LYS 2 -10.879 -3.713 4.472 24 3HZ LYS 2 3HZ LYS 2 -12.387 -4.485 4.376 25 H CYS 3 H CYS 3 -8.218 -3.135 1.710 26 HA CYS 3 HA CYS 3 -7.568 -3.626 -1.175 27 1HB CYS 3 2HB CYS 3 -6.138 -1.970 0.403 28 2HB CYS 3 1HB CYS 3 -5.370 -3.497 0.824 29 H ARG 4 H ARG 4 -5.378 -5.302 -0.614 30 HA ARG 4 HA ARG 4 -6.400 -7.455 1.158 31 1HB ARG 4 2HB ARG 4 -7.536 -8.003 -0.839 32 2HB ARG 4 1HB ARG 4 -6.167 -7.535 -1.845 33 1HG ARG 4 2HG ARG 4 -5.694 -9.720 0.119 34 2HG ARG 4 1HG ARG 4 -6.707 -10.105 -1.274 35 1HD ARG 4 2HD ARG 4 -4.980 -9.695 -2.810 36 2HD ARG 4 1HD ARG 4 -4.085 -8.667 -1.674 37 HE ARG 4 HE ARG 4 -3.593 -10.735 -0.357 38 1HH1 ARG 4 1HH2 ARG 4 -4.826 -13.009 -0.794 39 2HH1 ARG 4 2HH2 ARG 4 -4.211 -13.743 -2.237 40 1HH2 ARG 4 2HH1 ARG 4 -2.771 -10.822 -3.427 41 2HH2 ARG 4 1HH1 ARG 4 -3.047 -12.505 -3.728 42 H ARG 5 H ARG 5 -3.834 -6.283 -1.008 43 HA ARG 5 HA ARG 5 -1.829 -7.516 0.799 44 1HB ARG 5 2HB ARG 5 -2.313 -9.296 -0.751 45 2HB ARG 5 1HB ARG 5 -2.219 -8.194 -2.126 46 1HG ARG 5 2HG ARG 5 -0.149 -9.533 -1.905 47 2HG ARG 5 1HG ARG 5 0.170 -7.814 -1.674 48 1HD ARG 5 2HD ARG 5 -0.530 -8.942 0.872 49 2HD ARG 5 1HD ARG 5 0.749 -9.932 0.140 50 HE ARG 5 HE ARG 5 1.007 -6.956 0.181 51 1HH1 ARG 5 2HH1 ARG 5 1.800 -9.758 1.887 52 2HH1 ARG 5 1HH1 ARG 5 3.496 -9.418 1.988 53 1HH2 ARG 5 1HH2 ARG 5 3.338 -6.662 -0.110 54 2HH2 ARG 5 2HH2 ARG 5 4.367 -7.665 0.857 55 H TRP 6 H TRP 6 -1.152 -5.318 1.213 56 HA TRP 6 HA TRP 6 -0.517 -3.405 -0.797 57 1HB TRP 6 2HB TRP 6 0.455 -3.885 2.034 58 2HB TRP 6 1HB TRP 6 0.754 -2.400 1.128 59 HD1 TRP 6 HD1 TRP 6 -2.097 -4.447 2.600 60 HE1 TRP 6 HE1 TRP 6 -4.161 -2.915 2.799 61 HE3 TRP 6 HE3 TRP 6 -0.297 -0.336 0.285 62 HZ2 TRP 6 HZ2 TRP 6 -4.938 -0.241 2.065 63 HZ3 TRP 6 HZ3 TRP 6 -1.691 1.715 0.031 64 HH2 TRP 6 HH2 TRP 6 -4.010 1.761 0.921 65 H GLN 7 H GLN 7 1.138 -3.543 -2.286 66 HA GLN 7 HA GLN 7 3.440 -5.356 -1.700 67 1HB GLN 7 2HB GLN 7 2.366 -5.946 -3.715 68 2HB GLN 7 1HB GLN 7 2.094 -4.265 -4.170 69 1HG GLN 7 2HG GLN 7 4.190 -4.028 -5.052 70 2HG GLN 7 1HG GLN 7 4.932 -5.055 -3.825 71 1HE2 GLN 7 2HE2 GLN 7 3.448 -6.771 -7.247 72 2HE2 GLN 7 1HE2 GLN 7 2.972 -5.197 -6.825 73 H TRP 8 H TRP 8 5.346 -4.386 -1.133 74 HA TRP 8 HA TRP 8 5.732 -1.579 -0.969 75 1HB TRP 8 2HB TRP 8 7.427 -4.046 -0.865 76 2HB TRP 8 1HB TRP 8 8.202 -2.460 -0.828 77 HD1 TRP 8 HD1 TRP 8 6.427 -4.875 1.303 78 HE1 TRP 8 HE1 TRP 8 5.948 -3.873 3.619 79 HE3 TRP 8 HE3 TRP 8 7.504 -0.037 0.359 80 HZ2 TRP 8 HZ2 TRP 8 6.025 -1.317 4.915 81 HZ3 TRP 8 HZ3 TRP 8 7.303 1.693 2.129 82 HH2 TRP 8 HH2 TRP 8 6.560 1.056 4.409 83 H ARG 9 H ARG 9 5.612 -0.355 -2.846 84 HA ARG 9 HA ARG 9 6.675 -1.309 -5.399 85 1HB ARG 9 2HB ARG 9 5.437 1.218 -4.310 86 2HB ARG 9 1HB ARG 9 6.084 1.166 -5.949 87 1HG ARG 9 2HG ARG 9 4.478 -1.178 -5.484 88 2HG ARG 9 1HG ARG 9 3.545 0.263 -5.075 89 1HD ARG 9 2HD ARG 9 4.513 1.186 -7.353 90 2HD ARG 9 1HD ARG 9 4.720 -0.537 -7.722 91 HE ARG 9 HE ARG 9 2.179 -0.485 -6.721 92 1HH1 ARG 9 1HH2 ARG 9 1.863 2.362 -7.404 93 2HH1 ARG 9 2HH2 ARG 9 1.315 2.311 -9.047 94 1HH2 ARG 9 2HH1 ARG 9 2.321 -0.967 -9.562 95 2HH2 ARG 9 1HH1 ARG 9 1.575 0.427 -10.268 96 H MET 10 H MET 10 8.100 0.586 -6.546 97 HA MET 10 HA MET 10 10.581 0.706 -4.955 98 1HB MET 10 2HB MET 10 10.212 1.892 -7.688 99 2HB MET 10 1HB MET 10 11.604 1.048 -7.027 100 1HG MET 10 2HG MET 10 10.866 -0.749 -8.188 101 2HG MET 10 1HG MET 10 9.636 -0.889 -6.933 102 1HE MET 10 3HE MET 10 10.740 0.881 -10.018 103 2HE MET 10 2HE MET 10 10.124 -0.592 -10.764 104 3HE MET 10 1HE MET 10 9.337 0.950 -11.092 105 H LYS 11 H LYS 11 11.676 2.709 -4.539 106 HA LYS 11 HA LYS 11 10.367 5.278 -5.112 107 1HB LYS 11 2HB LYS 11 9.529 3.780 -2.917 108 2HB LYS 11 1HB LYS 11 10.654 4.950 -2.227 109 1HG LYS 11 2HG LYS 11 9.340 6.649 -3.774 110 2HG LYS 11 1HG LYS 11 8.069 5.430 -3.665 111 1HD LYS 11 2HD LYS 11 7.538 6.126 -1.594 112 2HD LYS 11 1HD LYS 11 9.194 5.842 -1.052 113 1HE LYS 11 2HE LYS 11 9.764 8.054 -1.231 114 2HE LYS 11 1HE LYS 11 8.794 8.283 -2.701 115 1HZ LYS 11 3HZ LYS 11 7.439 7.680 -0.163 116 2HZ LYS 11 2HZ LYS 11 7.976 9.267 -0.446 117 3HZ LYS 11 1HZ LYS 11 6.866 8.540 -1.507 118 H LYS 12 H LYS 12 11.538 6.599 -2.881 119 HA LYS 12 HA LYS 12 14.131 7.278 -3.788 120 1HB LYS 12 2HB LYS 12 13.020 7.382 -0.975 121 2HB LYS 12 1HB LYS 12 14.264 8.432 -1.655 122 1HG LYS 12 2HG LYS 12 12.012 8.524 -3.403 123 2HG LYS 12 1HG LYS 12 11.422 8.761 -1.758 124 1HD LYS 12 2HD LYS 12 12.205 10.868 -1.779 125 2HD LYS 12 1HD LYS 12 13.838 10.256 -2.040 126 1HE LYS 12 2HE LYS 12 13.321 11.738 -3.889 127 2HE LYS 12 1HE LYS 12 13.248 10.080 -4.520 128 1HZ LYS 12 3HZ LYS 12 10.856 11.314 -3.322 129 2HZ LYS 12 2HZ LYS 12 11.259 11.655 -4.936 130 3HZ LYS 12 1HZ LYS 12 10.954 10.055 -4.454 131 H LEU 13 H LEU 13 15.357 7.025 -1.082 132 HA LEU 13 HA LEU 13 17.239 5.060 -1.381 133 1HB LEU 13 2HB LEU 13 16.079 6.620 0.745 134 2HB LEU 13 1HB LEU 13 16.491 5.016 1.355 135 HG LEU 13 HG LEU 13 18.612 5.889 -0.345 136 1HD1 LEU 13 1HD1 LEU 13 17.557 7.934 1.597 137 2HD1 LEU 13 3HD1 LEU 13 19.283 7.844 1.248 138 3HD1 LEU 13 2HD1 LEU 13 18.138 8.171 -0.052 139 1HD2 LEU 13 2HD2 LEU 13 18.535 4.327 1.715 140 2HD2 LEU 13 1HD2 LEU 13 19.940 5.380 1.552 141 3HD2 LEU 13 3HD2 LEU 13 18.646 5.803 2.674 142 H GLY 14 H GLY 14 17.406 2.966 0.015 143 1HA GLY 14 2HA GLY 14 15.956 0.876 -0.914 144 2HA GLY 14 1HA GLY 14 16.514 0.892 0.757 145 H ALA 15 H ALA 15 14.778 3.180 1.472 146 HA ALA 15 HA ALA 15 12.519 1.861 2.498 147 1HB ALA 15 2HB ALA 15 13.577 4.504 2.249 148 2HB ALA 15 1HB ALA 15 11.865 4.573 1.832 149 3HB ALA 15 3HB ALA 15 12.365 3.927 3.395 150 HA PRO 16 HA PRO 16 10.483 1.335 -1.499 151 1HB PRO 16 2HB PRO 16 8.895 -0.754 -0.670 152 2HB PRO 16 1HB PRO 16 10.587 -0.945 -1.184 153 1HG PRO 16 2HG PRO 16 9.418 -0.955 1.530 154 2HG PRO 16 1HG PRO 16 10.837 -1.804 0.906 155 1HD PRO 16 2HD PRO 16 10.866 0.508 2.465 156 2HD PRO 16 1HD PRO 16 12.225 -0.130 1.519 157 H SER 17 H SER 17 7.909 0.939 -1.849 158 HA SER 17 HA SER 17 6.398 2.614 0.122 159 1HB SER 17 2HB SER 17 6.136 2.874 -2.877 160 2HB SER 17 1HB SER 17 5.613 4.009 -1.635 161 HG SER 17 HG SER 17 8.006 4.003 -1.115 162 H ILE 18 H ILE 18 5.183 0.799 0.864 163 HA ILE 18 HA ILE 18 3.977 -1.120 -0.954 164 HB ILE 18 HB ILE 18 4.651 -1.089 1.660 165 1HG1 ILE 18 2HG1 ILE 18 2.316 -2.731 0.671 166 2HG1 ILE 18 1HG1 ILE 18 3.969 -3.017 0.149 167 1HG2 ILE 18 3HG2 ILE 18 2.777 0.507 2.178 168 2HG2 ILE 18 2HG2 ILE 18 1.646 -0.764 1.710 169 3HG2 ILE 18 1HG2 ILE 18 2.719 -1.002 3.090 170 1HD1 ILE 18 1HD1 ILE 18 4.121 -2.803 2.942 171 2HD1 ILE 18 3HD1 ILE 18 2.687 -3.781 2.632 172 3HD1 ILE 18 2HD1 ILE 18 4.251 -4.282 1.990 173 H THR 19 H THR 19 2.270 -0.654 -2.237 174 HA THR 19 HA THR 19 0.313 1.430 -1.332 175 HB THR 19 HB THR 19 0.915 0.378 -4.115 176 HG1 THR 19 HG1 THR 19 1.978 2.517 -4.211 177 1HG2 THR 19 2HG2 THR 19 -0.844 2.500 -2.966 178 2HG2 THR 19 1HG2 THR 19 -0.063 2.824 -4.513 179 3HG2 THR 19 3HG2 THR 19 -1.127 1.429 -4.337 180 H CYS 20 H CYS 20 -1.939 0.936 -2.483 181 HA CYS 20 HA CYS 20 -2.816 -1.679 -1.510 182 1HB CYS 20 2HB CYS 20 -4.163 0.346 -1.250 183 2HB CYS 20 1HB CYS 20 -4.173 0.594 -2.996 184 H VAL 21 H VAL 21 -2.591 -3.502 -2.770 185 HA VAL 21 HA VAL 21 -2.582 -3.155 -5.731 186 HB VAL 21 HB VAL 21 -1.099 -4.964 -5.810 187 1HG1 VAL 21 2HG1 VAL 21 -0.754 -3.764 -3.051 188 2HG1 VAL 21 1HG1 VAL 21 0.411 -4.861 -3.785 189 3HG1 VAL 21 3HG1 VAL 21 0.078 -3.301 -4.536 190 1HG2 VAL 21 2HG2 VAL 21 -2.499 -5.892 -3.303 191 2HG2 VAL 21 1HG2 VAL 21 -2.379 -6.710 -4.861 192 3HG2 VAL 21 3HG2 VAL 21 -0.966 -6.599 -3.813 193 H ARG 22 H ARG 22 -4.940 -3.274 -3.969 194 HA ARG 22 HA ARG 22 -6.501 -5.198 -5.541 195 1HB ARG 22 2HB ARG 22 -5.313 -6.452 -3.648 196 2HB ARG 22 1HB ARG 22 -6.346 -5.548 -2.539 197 1HG ARG 22 2HG ARG 22 -7.937 -7.109 -2.869 198 2HG ARG 22 1HG ARG 22 -8.076 -6.528 -4.529 199 1HD ARG 22 2HD ARG 22 -5.812 -8.114 -4.655 200 2HD ARG 22 1HD ARG 22 -6.857 -9.008 -3.532 201 HE ARG 22 HE ARG 22 -8.458 -9.269 -5.279 202 1HH1 ARG 22 2HH1 ARG 22 -9.394 -7.555 -6.880 203 2HH1 ARG 22 1HH1 ARG 22 -8.322 -7.242 -8.204 204 1HH2 ARG 22 1HH2 ARG 22 -5.566 -8.669 -6.655 205 2HH2 ARG 22 2HH2 ARG 22 -6.155 -7.873 -8.078 206 H ARG 23 H ARG 23 -8.585 -4.390 -5.724 207 HA ARG 23 HA ARG 23 -9.336 -2.158 -3.889 208 1HB ARG 23 2HB ARG 23 -10.310 -2.961 -6.652 209 2HB ARG 23 1HB ARG 23 -10.764 -1.497 -5.789 210 1HG ARG 23 2HG ARG 23 -8.312 -0.888 -5.704 211 2HG ARG 23 1HG ARG 23 -8.010 -2.248 -6.787 212 1HD ARG 23 2HD ARG 23 -10.080 -0.946 -8.071 213 2HD ARG 23 1HD ARG 23 -9.136 0.400 -7.401 214 HE ARG 23 HE ARG 23 -7.439 -0.158 -8.938 215 1HH1 ARG 23 2HH1 ARG 23 -9.735 -2.689 -8.672 216 2HH1 ARG 23 1HH1 ARG 23 -8.791 -3.832 -9.567 217 1HH2 ARG 23 1HH2 ARG 23 -6.069 -1.712 -9.915 218 2HH2 ARG 23 2HH2 ARG 23 -6.716 -3.279 -10.272 219 H ALA 24 H ALA 24 -9.748 -4.561 -2.694 220 HA ALA 24 HA ALA 24 -12.282 -5.819 -3.322 221 1HB ALA 24 1HB ALA 24 -10.229 -6.708 -2.051 222 2HB ALA 24 3HB ALA 24 -10.828 -5.791 -0.669 223 3HB ALA 24 2HB ALA 24 -11.805 -7.089 -1.357 224 H PHE 25 HN PHE 25 -13.978 -4.284 -3.319 225 HA PHE 25 HA PHE 25 -14.471 -2.093 -1.741 226 1HB PHE 25 2HB PHE 25 -16.468 -4.276 -2.413 227 2HB PHE 25 1HB PHE 25 -16.829 -2.570 -2.155 228 HD1 PHE 25 HD2 PHE 25 -14.936 -1.056 -3.600 229 HD2 PHE 25 HD1 PHE 25 -16.629 -4.858 -4.661 230 HE1 PHE 25 HE2 PHE 25 -14.475 -0.593 -5.993 231 HE2 PHE 25 HE1 PHE 25 -16.170 -4.395 -7.054 232 HZ PHE 25 HZ PHE 25 -15.092 -2.263 -7.720 No H/Q in entry = 232 Start of MODEL 7 1 1H PHE 1 1H PHE 1 -12.234 1.003 1.535 2 2H PHE 1 3H PHE 1 -13.161 1.557 0.228 3 3H PHE 1 2H PHE 1 -13.282 -0.063 0.727 4 HA PHE 1 HA PHE 1 -11.916 -0.240 -1.125 5 1HB PHE 1 2HB PHE 1 -11.832 2.209 -1.399 6 2HB PHE 1 1HB PHE 1 -10.675 2.323 -0.073 7 HD1 PHE 1 HD1 PHE 1 -11.196 0.977 -3.500 8 HD2 PHE 1 HD2 PHE 1 -8.355 1.857 -0.401 9 HE1 PHE 1 HE1 PHE 1 -9.335 0.553 -5.084 10 HE2 PHE 1 HE2 PHE 1 -6.495 1.432 -1.984 11 HZ PHE 1 HZ PHE 1 -6.985 0.779 -4.326 12 H LYS 2 H LYS 2 -11.611 -0.731 1.976 13 HA LYS 2 HA LYS 2 -9.004 -0.858 2.874 14 1HB LYS 2 2HB LYS 2 -9.745 -2.933 4.038 15 2HB LYS 2 1HB LYS 2 -10.987 -1.681 4.077 16 1HG LYS 2 2HG LYS 2 -11.730 -2.871 1.804 17 2HG LYS 2 1HG LYS 2 -10.934 -4.253 2.559 18 1HD LYS 2 2HD LYS 2 -12.564 -2.897 4.512 19 2HD LYS 2 1HD LYS 2 -13.536 -3.272 3.089 20 1HE LYS 2 2HE LYS 2 -11.769 -5.292 4.517 21 2HE LYS 2 1HE LYS 2 -13.523 -5.151 4.748 22 1HZ LYS 2 1HZ LYS 2 -13.717 -5.311 2.274 23 2HZ LYS 2 3HZ LYS 2 -12.075 -5.733 2.223 24 3HZ LYS 2 2HZ LYS 2 -13.183 -6.736 3.032 25 H CYS 3 H CYS 3 -7.328 -1.254 1.408 26 HA CYS 3 HA CYS 3 -7.325 -3.077 -0.759 27 1HB CYS 3 2HB CYS 3 -5.644 -1.230 0.285 28 2HB CYS 3 1HB CYS 3 -4.820 -2.703 0.787 29 H ARG 4 H ARG 4 -5.136 -4.735 -0.345 30 HA ARG 4 HA ARG 4 -5.745 -6.484 1.961 31 1HB ARG 4 2HB ARG 4 -6.329 -8.346 0.520 32 2HB ARG 4 1HB ARG 4 -7.346 -6.968 0.102 33 1HG ARG 4 2HG ARG 4 -6.664 -7.509 -2.017 34 2HG ARG 4 1HG ARG 4 -5.290 -6.498 -1.569 35 1HD ARG 4 2HD ARG 4 -4.529 -8.657 -2.533 36 2HD ARG 4 1HD ARG 4 -4.060 -8.536 -0.826 37 HE ARG 4 HE ARG 4 -5.787 -10.113 -0.267 38 1HH1 ARG 4 2HH1 ARG 4 -8.108 -10.440 -1.154 39 2HH1 ARG 4 1HH1 ARG 4 -8.126 -11.175 -2.723 40 1HH2 ARG 4 1HH2 ARG 4 -4.776 -10.538 -3.351 41 2HH2 ARG 4 2HH2 ARG 4 -6.239 -11.230 -3.966 42 H ARG 5 H ARG 5 -3.718 -5.783 -0.870 43 HA ARG 5 HA ARG 5 -1.499 -7.261 0.497 44 1HB ARG 5 2HB ARG 5 -2.806 -7.718 -2.079 45 2HB ARG 5 1HB ARG 5 -1.056 -7.555 -2.227 46 1HG ARG 5 2HG ARG 5 -0.747 -9.257 -0.463 47 2HG ARG 5 1HG ARG 5 -2.497 -9.434 -0.332 48 1HD ARG 5 2HD ARG 5 -2.679 -10.389 -2.500 49 2HD ARG 5 1HD ARG 5 -1.061 -9.831 -2.968 50 HE ARG 5 HE ARG 5 -1.645 -12.114 -1.173 51 1HH1 ARG 5 1HH2 ARG 5 0.652 -9.668 -1.696 52 2HH1 ARG 5 2HH2 ARG 5 2.013 -10.738 -1.740 53 1HH2 ARG 5 2HH1 ARG 5 0.090 -13.620 -1.605 54 2HH2 ARG 5 1HH1 ARG 5 1.694 -12.975 -1.688 55 H TRP 6 H TRP 6 -0.964 -4.931 1.136 56 HA TRP 6 HA TRP 6 -0.226 -2.982 -0.818 57 1HB TRP 6 2HB TRP 6 0.544 -3.503 2.065 58 2HB TRP 6 1HB TRP 6 0.964 -2.026 1.198 59 HD1 TRP 6 HD1 TRP 6 -2.034 -3.952 2.497 60 HE1 TRP 6 HE1 TRP 6 -4.060 -2.356 2.549 61 HE3 TRP 6 HE3 TRP 6 0.017 0.054 0.214 62 HZ2 TRP 6 HZ2 TRP 6 -4.711 0.325 1.723 63 HZ3 TRP 6 HZ3 TRP 6 -1.295 2.140 -0.157 64 HH2 TRP 6 HH2 TRP 6 -3.658 2.274 0.595 65 H GLN 7 H GLN 7 1.224 -3.821 -2.395 66 HA GLN 7 HA GLN 7 3.593 -5.362 -1.569 67 1HB GLN 7 2HB GLN 7 2.564 -6.050 -3.582 68 2HB GLN 7 1HB GLN 7 2.363 -4.392 -4.148 69 1HG GLN 7 2HG GLN 7 4.477 -4.290 -4.989 70 2HG GLN 7 1HG GLN 7 5.161 -5.190 -3.635 71 1HE2 GLN 7 2HE2 GLN 7 4.299 -7.134 -7.062 72 2HE2 GLN 7 1HE2 GLN 7 4.176 -5.446 -6.923 73 H TRP 8 H TRP 8 5.217 -4.153 -0.628 74 HA TRP 8 HA TRP 8 5.746 -1.432 -0.782 75 1HB TRP 8 2HB TRP 8 7.351 -3.918 -0.378 76 2HB TRP 8 1HB TRP 8 8.210 -2.382 -0.511 77 HD1 TRP 8 HD1 TRP 8 6.309 -4.449 1.861 78 HE1 TRP 8 HE1 TRP 8 5.858 -3.162 4.040 79 HE3 TRP 8 HE3 TRP 8 7.599 0.214 0.374 80 HZ2 TRP 8 HZ2 TRP 8 6.033 -0.478 5.030 81 HZ3 TRP 8 HZ3 TRP 8 7.459 2.138 1.934 82 HH2 TRP 8 HH2 TRP 8 6.673 1.796 4.263 83 H ARG 9 H ARG 9 5.652 -0.416 -2.818 84 HA ARG 9 HA ARG 9 6.943 -1.559 -5.179 85 1HB ARG 9 2HB ARG 9 5.572 1.039 -4.458 86 2HB ARG 9 1HB ARG 9 6.287 0.783 -6.049 87 1HG ARG 9 2HG ARG 9 4.859 -1.126 -6.458 88 2HG ARG 9 1HG ARG 9 4.249 -1.080 -4.803 89 1HD ARG 9 2HD ARG 9 2.645 0.394 -5.417 90 2HD ARG 9 1HD ARG 9 3.883 1.513 -6.023 91 HE ARG 9 HE ARG 9 2.293 -0.231 -7.671 92 1HH1 ARG 9 1HH2 ARG 9 5.185 1.565 -7.370 93 2HH1 ARG 9 2HH2 ARG 9 5.777 1.156 -8.946 94 1HH2 ARG 9 2HH1 ARG 9 3.176 -1.028 -9.645 95 2HH2 ARG 9 1HH1 ARG 9 4.639 -0.312 -10.233 96 H MET 10 H MET 10 8.394 0.294 -6.395 97 HA MET 10 HA MET 10 10.790 0.543 -4.740 98 1HB MET 10 2HB MET 10 10.393 1.838 -7.422 99 2HB MET 10 1HB MET 10 11.829 1.058 -6.774 100 1HG MET 10 2HG MET 10 10.291 -1.093 -6.782 101 2HG MET 10 1HG MET 10 9.395 -0.188 -8.003 102 1HE MET 10 1HE MET 10 9.646 -0.717 -10.149 103 2HE MET 10 3HE MET 10 10.566 0.788 -10.282 104 3HE MET 10 2HE MET 10 11.123 -0.664 -11.108 105 H LYS 11 H LYS 11 11.825 2.552 -4.230 106 HA LYS 11 HA LYS 11 10.385 5.097 -4.634 107 1HB LYS 11 2HB LYS 11 10.027 3.433 -2.319 108 2HB LYS 11 1HB LYS 11 10.850 4.917 -1.837 109 1HG LYS 11 2HG LYS 11 8.268 4.748 -3.417 110 2HG LYS 11 1HG LYS 11 8.422 5.239 -1.730 111 1HD LYS 11 2HD LYS 11 9.145 7.322 -2.276 112 2HD LYS 11 1HD LYS 11 10.173 6.722 -3.579 113 1HE LYS 11 2HE LYS 11 8.404 6.725 -5.144 114 2HE LYS 11 1HE LYS 11 7.165 6.751 -3.874 115 1HZ LYS 11 2HZ LYS 11 9.164 8.908 -4.037 116 2HZ LYS 11 1HZ LYS 11 7.791 8.956 -5.037 117 3HZ LYS 11 3HZ LYS 11 7.611 8.940 -3.351 118 H LYS 12 H LYS 12 11.718 6.421 -2.495 119 HA LYS 12 HA LYS 12 14.162 7.201 -3.657 120 1HB LYS 12 2HB LYS 12 13.610 7.156 -0.685 121 2HB LYS 12 1HB LYS 12 14.536 8.344 -1.594 122 1HG LYS 12 2HG LYS 12 12.666 9.571 -1.819 123 2HG LYS 12 1HG LYS 12 11.978 8.272 -2.793 124 1HD LYS 12 2HD LYS 12 10.415 8.137 -1.151 125 2HD LYS 12 1HD LYS 12 11.669 7.286 -0.247 126 1HE LYS 12 2HE LYS 12 11.715 10.276 -0.161 127 2HE LYS 12 1HE LYS 12 10.468 9.440 0.784 128 1HZ LYS 12 1HZ LYS 12 12.375 7.908 1.481 129 2HZ LYS 12 3HZ LYS 12 13.403 9.142 0.939 130 3HZ LYS 12 2HZ LYS 12 12.301 9.447 2.196 131 H LEU 13 H LEU 13 16.149 6.997 -1.770 132 HA LEU 13 HA LEU 13 17.227 4.381 -2.291 133 1HB LEU 13 2HB LEU 13 19.162 5.294 -1.104 134 2HB LEU 13 1HB LEU 13 18.496 6.521 -2.183 135 HG LEU 13 HG LEU 13 17.096 6.758 0.270 136 1HD1 LEU 13 2HD1 LEU 13 19.754 5.736 0.663 137 2HD1 LEU 13 1HD1 LEU 13 19.688 7.400 1.244 138 3HD1 LEU 13 3HD1 LEU 13 18.564 6.198 1.879 139 1HD2 LEU 13 1HD2 LEU 13 17.936 8.450 -1.552 140 2HD2 LEU 13 3HD2 LEU 13 17.805 8.987 0.122 141 3HD2 LEU 13 2HD2 LEU 13 19.378 8.544 -0.542 142 H GLY 14 H GLY 14 17.427 2.633 -0.894 143 1HA GLY 14 2HA GLY 14 16.753 1.240 0.882 144 2HA GLY 14 1HA GLY 14 17.410 2.543 1.865 145 H ALA 15 H ALA 15 14.519 2.486 -0.214 146 HA ALA 15 HA ALA 15 12.707 2.467 2.082 147 1HB ALA 15 1HB ALA 15 13.951 4.859 1.425 148 2HB ALA 15 3HB ALA 15 12.388 4.985 0.619 149 3HB ALA 15 2HB ALA 15 12.464 4.703 2.359 150 HA PRO 16 HA PRO 16 10.616 1.110 -1.690 151 1HB PRO 16 2HB PRO 16 8.998 -0.703 -0.415 152 2HB PRO 16 1HB PRO 16 10.679 -1.053 -0.875 153 1HG PRO 16 2HG PRO 16 9.541 -0.387 1.778 154 2HG PRO 16 1HG PRO 16 10.898 -1.443 1.361 155 1HD PRO 16 2HD PRO 16 11.117 1.141 2.353 156 2HD PRO 16 1HD PRO 16 12.398 0.249 1.505 157 H SER 17 H SER 17 8.044 0.820 -1.964 158 HA SER 17 HA SER 17 6.621 2.847 -0.278 159 1HB SER 17 2HB SER 17 5.645 3.233 -2.829 160 2HB SER 17 1HB SER 17 6.890 4.224 -2.072 161 HG SER 17 HG SER 17 7.090 2.233 -4.007 162 H ILE 18 H ILE 18 5.331 1.196 0.715 163 HA ILE 18 HA ILE 18 4.027 -0.876 -0.855 164 HB ILE 18 HB ILE 18 4.703 -0.469 1.770 165 1HG1 ILE 18 2HG1 ILE 18 2.550 -2.354 0.779 166 2HG1 ILE 18 1HG1 ILE 18 4.278 -2.615 0.574 167 1HG2 ILE 18 2HG2 ILE 18 2.777 1.057 2.118 168 2HG2 ILE 18 1HG2 ILE 18 1.685 -0.238 1.626 169 3HG2 ILE 18 3HG2 ILE 18 2.650 -0.407 3.094 170 1HD1 ILE 18 3HD1 ILE 18 4.081 -2.065 3.269 171 2HD1 ILE 18 2HD1 ILE 18 2.604 -2.976 2.960 172 3HD1 ILE 18 1HD1 ILE 18 4.173 -3.682 2.571 173 H THR 19 H THR 19 2.399 -0.409 -2.236 174 HA THR 19 HA THR 19 0.472 1.770 -1.501 175 HB THR 19 HB THR 19 1.199 0.628 -4.219 176 HG1 THR 19 HG1 THR 19 2.057 2.992 -2.909 177 1HG2 THR 19 1HG2 THR 19 -0.517 2.908 -3.261 178 2HG2 THR 19 3HG2 THR 19 0.208 2.941 -4.869 179 3HG2 THR 19 2HG2 THR 19 -0.908 1.648 -4.430 180 H CYS 20 H CYS 20 -1.746 1.291 -2.699 181 HA CYS 20 HA CYS 20 -2.692 -1.296 -1.713 182 1HB CYS 20 2HB CYS 20 -3.987 0.793 -1.543 183 2HB CYS 20 1HB CYS 20 -3.996 0.942 -3.301 184 H VAL 21 H VAL 21 -2.663 -3.158 -2.937 185 HA VAL 21 HA VAL 21 -2.512 -2.854 -5.904 186 HB VAL 21 HB VAL 21 -1.090 -4.742 -5.923 187 1HG1 VAL 21 2HG1 VAL 21 -0.635 -3.323 -3.282 188 2HG1 VAL 21 1HG1 VAL 21 0.520 -4.432 -4.020 189 3HG1 VAL 21 3HG1 VAL 21 0.097 -2.928 -4.838 190 1HG2 VAL 21 1HG2 VAL 21 -2.336 -5.397 -3.244 191 2HG2 VAL 21 3HG2 VAL 21 -2.422 -6.334 -4.736 192 3HG2 VAL 21 2HG2 VAL 21 -0.902 -6.225 -3.850 193 H ARG 22 H ARG 22 -4.843 -3.036 -4.036 194 HA ARG 22 HA ARG 22 -6.464 -4.844 -5.670 195 1HB ARG 22 2HB ARG 22 -5.152 -6.156 -3.814 196 2HB ARG 22 1HB ARG 22 -6.353 -5.458 -2.725 197 1HG ARG 22 2HG ARG 22 -7.885 -6.962 -3.390 198 2HG ARG 22 1HG ARG 22 -7.677 -6.471 -5.070 199 1HD ARG 22 2HD ARG 22 -6.090 -8.571 -3.561 200 2HD ARG 22 1HD ARG 22 -7.092 -8.800 -5.008 201 HE ARG 22 HE ARG 22 -4.430 -7.504 -4.940 202 1HH1 ARG 22 2HH1 ARG 22 -7.432 -7.747 -6.579 203 2HH1 ARG 22 1HH1 ARG 22 -6.732 -7.702 -8.163 204 1HH2 ARG 22 1HH2 ARG 22 -3.464 -7.674 -7.007 205 2HH2 ARG 22 2HH2 ARG 22 -4.486 -7.662 -8.405 206 H ARG 23 H ARG 23 -8.684 -4.299 -5.484 207 HA ARG 23 HA ARG 23 -9.302 -2.103 -3.540 208 1HB ARG 23 2HB ARG 23 -11.030 -1.572 -5.406 209 2HB ARG 23 1HB ARG 23 -9.338 -1.205 -5.733 210 1HG ARG 23 2HG ARG 23 -9.075 -3.205 -7.038 211 2HG ARG 23 1HG ARG 23 -10.647 -3.817 -6.525 212 1HD ARG 23 2HD ARG 23 -11.772 -1.957 -7.700 213 2HD ARG 23 1HD ARG 23 -10.194 -1.331 -8.216 214 HE ARG 23 HE ARG 23 -10.106 -3.062 -9.818 215 1HH1 ARG 23 1HH2 ARG 23 -10.028 -5.521 -8.565 216 2HH1 ARG 23 2HH2 ARG 23 -11.603 -6.222 -8.737 217 1HH2 ARG 23 2HH1 ARG 23 -13.148 -3.213 -9.502 218 2HH2 ARG 23 1HH1 ARG 23 -13.369 -4.915 -9.268 219 H ALA 24 H ALA 24 -9.698 -4.473 -2.398 220 HA ALA 24 HA ALA 24 -12.117 -5.885 -3.028 221 1HB ALA 24 1HB ALA 24 -10.048 -6.426 -1.515 222 2HB ALA 24 3HB ALA 24 -10.966 -5.594 -0.259 223 3HB ALA 24 2HB ALA 24 -11.632 -7.032 -1.032 224 H PHE 25 HN PHE 25 -13.883 -4.435 -3.271 225 HA PHE 25 HA PHE 25 -14.632 -2.196 -1.871 226 1HB PHE 25 2HB PHE 25 -16.055 -4.518 -3.087 227 2HB PHE 25 1HB PHE 25 -17.022 -3.399 -2.125 228 HD1 PHE 25 HD2 PHE 25 -15.719 -0.821 -2.605 229 HD2 PHE 25 HD1 PHE 25 -16.539 -4.033 -5.338 230 HE1 PHE 25 HE2 PHE 25 -15.739 0.790 -4.491 231 HE2 PHE 25 HE1 PHE 25 -16.559 -2.422 -7.224 232 HZ PHE 25 HZ PHE 25 -16.158 -0.012 -6.801 No H/Q in entry = 232 Start of MODEL 8 1 1H PHE 1 2H PHE 1 -9.942 2.466 3.012 2 2H PHE 1 1H PHE 1 -10.385 3.575 1.803 3 3H PHE 1 3H PHE 1 -11.470 2.358 2.275 4 HA PHE 1 HA PHE 1 -10.570 1.608 0.240 5 1HB PHE 1 2HB PHE 1 -8.672 3.411 0.764 6 2HB PHE 1 1HB PHE 1 -7.783 1.975 1.273 7 HD1 PHE 1 HD1 PHE 1 -9.075 -0.004 -0.639 8 HD2 PHE 1 HD2 PHE 1 -7.478 3.937 -1.247 9 HE1 PHE 1 HE1 PHE 1 -8.608 -0.558 -3.011 10 HE2 PHE 1 HE2 PHE 1 -7.011 3.382 -3.619 11 HZ PHE 1 HZ PHE 1 -7.577 1.135 -4.501 12 H LYS 2 H LYS 2 -11.127 -0.516 0.648 13 HA LYS 2 HA LYS 2 -9.719 -2.010 2.802 14 1HB LYS 2 2HB LYS 2 -12.272 -2.159 1.283 15 2HB LYS 2 1HB LYS 2 -11.578 -3.701 1.786 16 1HG LYS 2 2HG LYS 2 -11.739 -3.188 4.057 17 2HG LYS 2 1HG LYS 2 -11.762 -1.448 3.764 18 1HD LYS 2 2HD LYS 2 -14.001 -1.909 4.301 19 2HD LYS 2 1HD LYS 2 -14.011 -1.922 2.537 20 1HE LYS 2 2HE LYS 2 -15.137 -3.925 3.019 21 2HE LYS 2 1HE LYS 2 -13.465 -4.502 2.874 22 1HZ LYS 2 3HZ LYS 2 -13.346 -3.804 5.353 23 2HZ LYS 2 2HZ LYS 2 -15.036 -3.967 5.305 24 3HZ LYS 2 1HZ LYS 2 -14.041 -5.295 4.942 25 H CYS 3 H CYS 3 -7.664 -2.287 1.676 26 HA CYS 3 HA CYS 3 -7.627 -3.655 -0.935 27 1HB CYS 3 2HB CYS 3 -6.015 -1.873 0.272 28 2HB CYS 3 1HB CYS 3 -5.209 -3.356 0.775 29 H ARG 4 H ARG 4 -5.394 -5.299 -0.493 30 HA ARG 4 HA ARG 4 -6.182 -7.263 1.586 31 1HB ARG 4 2HB ARG 4 -7.567 -7.995 -0.170 32 2HB ARG 4 1HB ARG 4 -6.367 -7.601 -1.398 33 1HG ARG 4 2HG ARG 4 -5.712 -9.674 0.670 34 2HG ARG 4 1HG ARG 4 -6.741 -10.112 -0.694 35 1HD ARG 4 2HD ARG 4 -4.812 -8.851 -2.070 36 2HD ARG 4 1HD ARG 4 -3.846 -9.374 -0.674 37 HE ARG 4 HE ARG 4 -5.547 -11.284 -2.237 38 1HH1 ARG 4 2HH1 ARG 4 -3.574 -11.232 0.402 39 2HH1 ARG 4 1HH1 ARG 4 -2.427 -12.395 -0.175 40 1HH2 ARG 4 1HH2 ARG 4 -3.685 -12.427 -3.406 41 2HH2 ARG 4 2HH2 ARG 4 -2.490 -13.071 -2.330 42 H ARG 5 H ARG 5 -3.876 -6.264 -0.927 43 HA ARG 5 HA ARG 5 -1.729 -7.597 0.662 44 1HB ARG 5 2HB ARG 5 -2.817 -8.400 -1.898 45 2HB ARG 5 1HB ARG 5 -1.104 -8.010 -2.050 46 1HG ARG 5 2HG ARG 5 -2.175 -9.790 0.149 47 2HG ARG 5 1HG ARG 5 -1.637 -10.423 -1.407 48 1HD ARG 5 2HD ARG 5 0.490 -8.842 -0.790 49 2HD ARG 5 1HD ARG 5 -0.027 -9.333 0.836 50 HE ARG 5 HE ARG 5 0.279 -11.654 0.193 51 1HH1 ARG 5 1HH2 ARG 5 0.036 -10.057 -2.722 52 2HH1 ARG 5 2HH2 ARG 5 1.374 -10.852 -3.483 53 1HH2 ARG 5 2HH1 ARG 5 2.462 -12.386 -0.571 54 2HH2 ARG 5 1HH1 ARG 5 2.747 -12.170 -2.266 55 H TRP 6 H TRP 6 -1.268 -5.262 1.190 56 HA TRP 6 HA TRP 6 -0.546 -3.357 -0.816 57 1HB TRP 6 2HB TRP 6 0.159 -3.734 2.106 58 2HB TRP 6 1HB TRP 6 0.537 -2.274 1.192 59 HD1 TRP 6 HD1 TRP 6 -2.387 -4.261 2.537 60 HE1 TRP 6 HE1 TRP 6 -4.491 -2.772 2.454 61 HE3 TRP 6 HE3 TRP 6 -0.499 -0.303 0.034 62 HZ2 TRP 6 HZ2 TRP 6 -5.261 -0.186 1.450 63 HZ3 TRP 6 HZ3 TRP 6 -1.908 1.683 -0.489 64 HH2 TRP 6 HH2 TRP 6 -4.289 1.741 0.218 65 H GLN 7 H GLN 7 1.016 -4.124 -2.312 66 HA GLN 7 HA GLN 7 3.412 -5.549 -1.334 67 1HB GLN 7 2HB GLN 7 2.470 -6.385 -3.339 68 2HB GLN 7 1HB GLN 7 2.235 -4.768 -4.002 69 1HG GLN 7 2HG GLN 7 4.722 -4.493 -4.089 70 2HG GLN 7 1HG GLN 7 4.888 -6.168 -3.560 71 1HE2 GLN 7 2HE2 GLN 7 4.033 -5.371 -7.437 72 2HE2 GLN 7 1HE2 GLN 7 4.290 -4.128 -6.311 73 H TRP 8 H TRP 8 5.034 -4.283 -0.497 74 HA TRP 8 HA TRP 8 5.412 -1.526 -0.750 75 1HB TRP 8 2HB TRP 8 7.126 -3.909 -0.187 76 2HB TRP 8 1HB TRP 8 7.904 -2.335 -0.360 77 HD1 TRP 8 HD1 TRP 8 6.032 -4.402 2.041 78 HE1 TRP 8 HE1 TRP 8 5.445 -3.050 4.146 79 HE3 TRP 8 HE3 TRP 8 7.136 0.253 0.395 80 HZ2 TRP 8 HZ2 TRP 8 5.453 -0.322 5.024 81 HZ3 TRP 8 HZ3 TRP 8 6.850 2.231 1.864 82 HH2 TRP 8 HH2 TRP 8 6.004 1.948 4.179 83 H ARG 9 H ARG 9 5.415 -0.546 -2.781 84 HA ARG 9 HA ARG 9 6.705 -1.770 -5.102 85 1HB ARG 9 2HB ARG 9 5.396 0.883 -4.464 86 2HB ARG 9 1HB ARG 9 6.079 0.535 -6.051 87 1HG ARG 9 2HG ARG 9 4.636 -1.546 -6.109 88 2HG ARG 9 1HG ARG 9 3.839 -0.947 -4.654 89 1HD ARG 9 2HD ARG 9 2.459 -0.128 -6.394 90 2HD ARG 9 1HD ARG 9 3.517 1.256 -6.054 91 HE ARG 9 HE ARG 9 4.954 -0.197 -7.911 92 1HH1 ARG 9 2HH1 ARG 9 1.624 -0.231 -8.100 93 2HH1 ARG 9 1HH1 ARG 9 1.517 0.557 -9.639 94 1HH2 ARG 9 1HH2 ARG 9 4.883 1.380 -9.752 95 2HH2 ARG 9 2HH2 ARG 9 3.362 1.469 -10.574 96 H MET 10 H MET 10 8.207 -0.031 -6.365 97 HA MET 10 HA MET 10 10.563 0.322 -4.651 98 1HB MET 10 2HB MET 10 10.292 1.296 -7.482 99 2HB MET 10 1HB MET 10 11.689 0.579 -6.689 100 1HG MET 10 2HG MET 10 10.116 -1.537 -6.504 101 2HG MET 10 1HG MET 10 9.283 -0.772 -7.857 102 1HE MET 10 2HE MET 10 10.818 0.682 -9.319 103 2HE MET 10 1HE MET 10 12.550 0.639 -8.997 104 3HE MET 10 3HE MET 10 11.895 -0.155 -10.436 105 H LYS 11 H LYS 11 11.626 2.376 -4.360 106 HA LYS 11 HA LYS 11 10.274 4.869 -5.133 107 1HB LYS 11 2HB LYS 11 9.692 3.487 -2.681 108 2HB LYS 11 1HB LYS 11 10.493 5.012 -2.310 109 1HG LYS 11 2HG LYS 11 8.705 5.670 -4.346 110 2HG LYS 11 1HG LYS 11 7.803 4.548 -3.328 111 1HD LYS 11 2HD LYS 11 7.392 6.367 -2.033 112 2HD LYS 11 1HD LYS 11 9.040 6.128 -1.452 113 1HE LYS 11 2HE LYS 11 9.545 8.183 -2.266 114 2HE LYS 11 1HE LYS 11 9.270 7.544 -3.899 115 1HZ LYS 11 2HZ LYS 11 6.868 7.901 -3.541 116 2HZ LYS 11 1HZ LYS 11 7.219 8.665 -2.063 117 3HZ LYS 11 3HZ LYS 11 7.754 9.351 -3.519 118 H LYS 12 H LYS 12 11.459 6.399 -3.036 119 HA LYS 12 HA LYS 12 13.993 7.038 -4.067 120 1HB LYS 12 2HB LYS 12 13.212 7.274 -1.156 121 2HB LYS 12 1HB LYS 12 14.235 8.360 -2.091 122 1HG LYS 12 2HG LYS 12 11.778 8.207 -3.482 123 2HG LYS 12 1HG LYS 12 11.370 8.419 -1.779 124 1HD LYS 12 2HD LYS 12 11.660 10.605 -2.874 125 2HD LYS 12 1HD LYS 12 12.911 10.351 -1.657 126 1HE LYS 12 2HE LYS 12 14.512 9.678 -3.393 127 2HE LYS 12 1HE LYS 12 13.257 9.852 -4.636 128 1HZ LYS 12 2HZ LYS 12 12.944 12.174 -3.723 129 2HZ LYS 12 1HZ LYS 12 14.417 11.959 -2.906 130 3HZ LYS 12 3HZ LYS 12 14.374 11.906 -4.600 131 H LEU 13 H LEU 13 15.825 7.005 -2.021 132 HA LEU 13 HA LEU 13 16.943 4.369 -2.229 133 1HB LEU 13 2HB LEU 13 18.758 5.386 -0.944 134 2HB LEU 13 1HB LEU 13 18.188 6.522 -2.167 135 HG LEU 13 HG LEU 13 16.559 6.961 0.088 136 1HD1 LEU 13 2HD1 LEU 13 18.857 5.726 1.005 137 2HD1 LEU 13 1HD1 LEU 13 19.257 7.437 1.145 138 3HD1 LEU 13 3HD1 LEU 13 17.830 6.797 1.958 139 1HD2 LEU 13 2HD2 LEU 13 17.842 8.455 -1.748 140 2HD2 LEU 13 1HD2 LEU 13 17.240 9.137 -0.238 141 3HD2 LEU 13 3HD2 LEU 13 18.940 8.692 -0.388 142 H GLY 14 H GLY 14 16.892 2.697 -0.768 143 1HA GLY 14 2HA GLY 14 16.056 1.431 1.033 144 2HA GLY 14 1HA GLY 14 16.745 2.742 1.985 145 H ALA 15 H ALA 15 13.927 2.702 -0.200 146 HA ALA 15 HA ALA 15 12.068 2.953 2.057 147 1HB ALA 15 3HB ALA 15 13.148 5.190 1.854 148 2HB ALA 15 2HB ALA 15 12.562 5.291 0.193 149 3HB ALA 15 1HB ALA 15 11.415 5.247 1.531 150 HA PRO 16 HA PRO 16 10.119 1.214 -1.673 151 1HB PRO 16 2HB PRO 16 8.617 -0.619 -0.283 152 2HB PRO 16 1HB PRO 16 10.309 -0.901 -0.750 153 1HG PRO 16 2HG PRO 16 9.178 -0.100 1.880 154 2HG PRO 16 1HG PRO 16 10.535 -1.177 1.514 155 1HD PRO 16 2HD PRO 16 10.809 1.430 2.351 156 2HD PRO 16 1HD PRO 16 12.031 0.539 1.417 157 H SER 17 H SER 17 7.595 0.846 -1.966 158 HA SER 17 HA SER 17 6.050 2.795 -0.299 159 1HB SER 17 2HB SER 17 6.866 2.946 -3.098 160 2HB SER 17 1HB SER 17 5.117 3.053 -2.923 161 HG SER 17 HG SER 17 5.729 4.603 -1.137 162 H ILE 18 H ILE 18 4.798 1.126 0.675 163 HA ILE 18 HA ILE 18 3.665 -1.057 -0.869 164 HB ILE 18 HB ILE 18 4.220 -0.548 1.757 165 1HG1 ILE 18 2HG1 ILE 18 2.142 -2.531 0.802 166 2HG1 ILE 18 1HG1 ILE 18 3.877 -2.742 0.592 167 1HG2 ILE 18 1HG2 ILE 18 1.219 -0.301 1.436 168 2HG2 ILE 18 3HG2 ILE 18 2.038 -0.612 2.966 169 3HG2 ILE 18 2HG2 ILE 18 2.306 0.909 2.115 170 1HD1 ILE 18 3HD1 ILE 18 3.649 -2.108 3.279 171 2HD1 ILE 18 2HD1 ILE 18 2.233 -3.117 2.986 172 3HD1 ILE 18 1HD1 ILE 18 3.844 -3.735 2.626 173 H THR 19 H THR 19 2.087 -0.715 -2.339 174 HA THR 19 HA THR 19 0.044 1.409 -1.796 175 HB THR 19 HB THR 19 0.827 0.065 -4.403 176 HG1 THR 19 HG1 THR 19 2.083 1.914 -4.729 177 1HG2 THR 19 1HG2 THR 19 -1.013 2.267 -3.595 178 2HG2 THR 19 3HG2 THR 19 -0.117 2.470 -5.100 179 3HG2 THR 19 2HG2 THR 19 -1.180 1.079 -4.888 180 H CYS 20 H CYS 20 -2.146 0.774 -2.914 181 HA CYS 20 HA CYS 20 -2.995 -1.785 -1.780 182 1HB CYS 20 2HB CYS 20 -4.355 0.273 -1.712 183 2HB CYS 20 1HB CYS 20 -4.399 0.310 -3.474 184 H VAL 21 H VAL 21 -2.825 -3.701 -2.903 185 HA VAL 21 HA VAL 21 -2.791 -3.553 -5.886 186 HB VAL 21 HB VAL 21 -1.205 -5.282 -5.864 187 1HG1 VAL 21 2HG1 VAL 21 -0.854 -3.867 -3.206 188 2HG1 VAL 21 1HG1 VAL 21 0.382 -4.860 -3.976 189 3HG1 VAL 21 3HG1 VAL 21 -0.172 -3.380 -4.758 190 1HG2 VAL 21 2HG2 VAL 21 -2.451 -6.050 -3.219 191 2HG2 VAL 21 1HG2 VAL 21 -2.375 -6.997 -4.705 192 3HG2 VAL 21 3HG2 VAL 21 -0.914 -6.731 -3.754 193 H ARG 22 H ARG 22 -5.083 -3.733 -4.015 194 HA ARG 22 HA ARG 22 -6.570 -5.817 -5.443 195 1HB ARG 22 2HB ARG 22 -5.217 -6.910 -3.555 196 2HB ARG 22 1HB ARG 22 -6.278 -6.047 -2.440 197 1HG ARG 22 2HG ARG 22 -7.749 -7.739 -2.658 198 2HG ARG 22 1HG ARG 22 -7.999 -7.220 -4.325 199 1HD ARG 22 2HD ARG 22 -5.577 -8.882 -3.797 200 2HD ARG 22 1HD ARG 22 -7.149 -9.704 -3.744 201 HE ARG 22 HE ARG 22 -6.104 -8.185 -6.095 202 1HH1 ARG 22 2HH1 ARG 22 -9.133 -8.832 -5.113 203 2HH1 ARG 22 1HH1 ARG 22 -9.537 -9.972 -6.352 204 1HH2 ARG 22 1HH2 ARG 22 -6.276 -10.304 -7.480 205 2HH2 ARG 22 2HH2 ARG 22 -7.920 -10.806 -7.692 206 H ARG 23 H ARG 23 -8.012 -4.064 -5.977 207 HA ARG 23 HA ARG 23 -9.156 -2.387 -3.871 208 1HB ARG 23 2HB ARG 23 -9.757 -2.842 -6.812 209 2HB ARG 23 1HB ARG 23 -10.531 -1.595 -5.834 210 1HG ARG 23 2HG ARG 23 -8.302 -0.638 -5.315 211 2HG ARG 23 1HG ARG 23 -7.555 -1.859 -6.345 212 1HD ARG 23 2HD ARG 23 -8.009 -0.647 -8.206 213 2HD ARG 23 1HD ARG 23 -9.716 -0.490 -7.745 214 HE ARG 23 HE ARG 23 -8.943 1.359 -6.176 215 1HH1 ARG 23 1HH1 ARG 23 -5.708 2.474 -7.538 216 2HH1 ARG 23 2HH1 ARG 23 -6.127 1.436 -6.217 217 1HH2 ARG 23 1HH2 ARG 23 -8.821 2.250 -9.048 218 2HH2 ARG 23 2HH2 ARG 23 -7.233 2.935 -9.142 219 H ALA 24 H ALA 24 -9.697 -4.792 -2.894 220 HA ALA 24 HA ALA 24 -12.183 -5.961 -3.903 221 1HB ALA 24 2HB ALA 24 -10.253 -6.360 -1.643 222 2HB ALA 24 1HB ALA 24 -11.843 -7.117 -1.533 223 3HB ALA 24 3HB ALA 24 -10.772 -7.506 -2.880 224 H PHE 25 HN PHE 25 -13.337 -3.753 -3.739 225 HA PHE 25 HA PHE 25 -13.922 -2.267 -1.505 226 1HB PHE 25 2HB PHE 25 -15.943 -3.363 -3.486 227 2HB PHE 25 1HB PHE 25 -16.072 -1.852 -2.587 228 HD1 PHE 25 HD1 PHE 25 -13.511 -0.596 -2.760 229 HD2 PHE 25 HD2 PHE 25 -15.555 -2.915 -5.744 230 HE1 PHE 25 HE1 PHE 25 -12.241 0.574 -4.540 231 HE2 PHE 25 HE2 PHE 25 -14.285 -1.744 -7.523 232 HZ PHE 25 HZ PHE 25 -12.627 0.000 -6.921 No H/Q in entry = 232 Start of MODEL 9 1 1H PHE 1 1H PHE 1 -9.833 2.820 0.738 2 2H PHE 1 3H PHE 1 -11.242 3.387 -0.017 3 3H PHE 1 2H PHE 1 -11.275 2.956 1.625 4 HA PHE 1 HA PHE 1 -12.279 1.154 0.495 5 1HB PHE 1 2HB PHE 1 -11.123 0.222 -1.511 6 2HB PHE 1 1HB PHE 1 -11.541 1.923 -1.717 7 HD1 PHE 1 HD2 PHE 1 -8.746 -0.302 -0.598 8 HD2 PHE 1 HD1 PHE 1 -9.880 3.487 -2.272 9 HE1 PHE 1 HE2 PHE 1 -6.357 0.241 -0.989 10 HE2 PHE 1 HE1 PHE 1 -7.493 4.031 -2.663 11 HZ PHE 1 HZ PHE 1 -5.731 2.407 -2.022 12 H LYS 2 H LYS 2 -11.291 -1.222 0.286 13 HA LYS 2 HA LYS 2 -9.156 -1.475 2.382 14 1HB LYS 2 2HB LYS 2 -11.519 -3.248 1.672 15 2HB LYS 2 1HB LYS 2 -10.342 -3.597 2.939 16 1HG LYS 2 2HG LYS 2 -11.001 -1.140 3.731 17 2HG LYS 2 1HG LYS 2 -12.492 -1.521 2.868 18 1HD LYS 2 2HD LYS 2 -12.765 -2.207 5.176 19 2HD LYS 2 1HD LYS 2 -12.626 -3.660 4.184 20 1HE LYS 2 2HE LYS 2 -11.071 -4.210 5.808 21 2HE LYS 2 1HE LYS 2 -10.004 -3.257 4.759 22 1HZ LYS 2 2HZ LYS 2 -11.166 -1.311 6.114 23 2HZ LYS 2 1HZ LYS 2 -11.238 -2.526 7.299 24 3HZ LYS 2 3HZ LYS 2 -9.742 -2.063 6.652 25 H CYS 3 H CYS 3 -7.371 -1.694 0.947 26 HA CYS 3 HA CYS 3 -7.320 -3.239 -1.452 27 1HB CYS 3 2HB CYS 3 -5.662 -1.540 -0.184 28 2HB CYS 3 1HB CYS 3 -4.901 -3.063 0.274 29 H ARG 4 H ARG 4 -5.123 -4.951 -1.026 30 HA ARG 4 HA ARG 4 -5.915 -6.931 1.017 31 1HB ARG 4 2HB ARG 4 -7.459 -7.596 -0.609 32 2HB ARG 4 1HB ARG 4 -6.385 -7.168 -1.939 33 1HG ARG 4 2HG ARG 4 -5.599 -9.364 -0.042 34 2HG ARG 4 1HG ARG 4 -6.742 -9.698 -1.344 35 1HD ARG 4 2HD ARG 4 -4.828 -8.332 -2.726 36 2HD ARG 4 1HD ARG 4 -3.835 -9.144 -1.500 37 HE ARG 4 HE ARG 4 -5.872 -10.718 -3.012 38 1HH1 ARG 4 1HH2 ARG 4 -4.269 -12.330 -1.268 39 2HH1 ARG 4 2HH2 ARG 4 -2.912 -12.804 -2.234 40 1HH2 ARG 4 2HH1 ARG 4 -3.409 -10.337 -4.619 41 2HH2 ARG 4 1HH1 ARG 4 -2.425 -11.676 -4.131 42 H ARG 5 H ARG 5 -3.754 -6.028 -1.656 43 HA ARG 5 HA ARG 5 -1.608 -7.613 -0.297 44 1HB ARG 5 2HB ARG 5 -2.882 -8.053 -2.835 45 2HB ARG 5 1HB ARG 5 -1.184 -7.656 -3.103 46 1HG ARG 5 2HG ARG 5 -2.101 -9.716 -1.083 47 2HG ARG 5 1HG ARG 5 -1.649 -10.121 -2.738 48 1HD ARG 5 2HD ARG 5 0.492 -10.257 -1.991 49 2HD ARG 5 1HD ARG 5 0.446 -8.492 -1.802 50 HE ARG 5 HE ARG 5 -0.469 -8.904 0.514 51 1HH1 ARG 5 2HH1 ARG 5 -0.966 -10.999 1.743 52 2HH1 ARG 5 1HH1 ARG 5 0.397 -12.060 1.871 53 1HH2 ARG 5 1HH2 ARG 5 2.221 -10.445 -0.598 54 2HH2 ARG 5 2HH2 ARG 5 2.202 -11.746 0.547 55 H TRP 6 H TRP 6 -1.034 -5.354 0.496 56 HA TRP 6 HA TRP 6 -0.222 -3.287 -1.298 57 1HB TRP 6 2HB TRP 6 0.524 -4.024 1.550 58 2HB TRP 6 1HB TRP 6 0.923 -2.481 0.794 59 HD1 TRP 6 HD1 TRP 6 -2.123 -4.583 1.738 60 HE1 TRP 6 HE1 TRP 6 -4.133 -2.995 2.018 61 HE3 TRP 6 HE3 TRP 6 0.044 -0.265 0.301 62 HZ2 TRP 6 HZ2 TRP 6 -4.728 -0.198 1.683 63 HZ3 TRP 6 HZ3 TRP 6 -1.231 1.876 0.281 64 HH2 TRP 6 HH2 TRP 6 -3.616 1.909 0.970 65 H GLN 7 H GLN 7 1.221 -4.124 -2.911 66 HA GLN 7 HA GLN 7 3.552 -5.734 -2.119 67 1HB GLN 7 2HB GLN 7 2.563 -6.307 -4.183 68 2HB GLN 7 1HB GLN 7 2.376 -4.621 -4.664 69 1HG GLN 7 2HG GLN 7 4.219 -5.697 -5.907 70 2HG GLN 7 1HG GLN 7 4.825 -4.404 -4.871 71 1HE2 GLN 7 2HE2 GLN 7 7.166 -6.992 -3.971 72 2HE2 GLN 7 1HE2 GLN 7 6.934 -5.708 -5.058 73 H TRP 8 H TRP 8 5.075 -4.517 -0.984 74 HA TRP 8 HA TRP 8 5.677 -1.831 -1.034 75 1HB TRP 8 2HB TRP 8 7.271 -4.339 -0.727 76 2HB TRP 8 1HB TRP 8 8.119 -2.790 -0.734 77 HD1 TRP 8 HD1 TRP 8 6.140 -5.009 1.424 78 HE1 TRP 8 HE1 TRP 8 5.603 -3.873 3.665 79 HE3 TRP 8 HE3 TRP 8 7.471 -0.265 0.301 80 HZ2 TRP 8 HZ2 TRP 8 5.730 -1.261 4.836 81 HZ3 TRP 8 HZ3 TRP 8 7.263 1.555 1.977 82 HH2 TRP 8 HH2 TRP 8 6.390 1.059 4.246 83 H ARG 9 H ARG 9 5.707 -0.661 -2.958 84 HA ARG 9 HA ARG 9 6.945 -1.705 -5.392 85 1HB ARG 9 2HB ARG 9 5.766 0.940 -4.505 86 2HB ARG 9 1HB ARG 9 6.400 0.683 -6.130 87 1HG ARG 9 2HG ARG 9 4.827 -1.490 -5.951 88 2HG ARG 9 1HG ARG 9 3.947 -0.423 -4.857 89 1HD ARG 9 2HD ARG 9 3.061 -0.100 -7.107 90 2HD ARG 9 1HD ARG 9 4.005 1.343 -6.684 91 HE ARG 9 HE ARG 9 5.950 -0.023 -7.841 92 1HH1 ARG 9 2HH1 ARG 9 4.665 -2.180 -9.107 93 2HH1 ARG 9 1HH1 ARG 9 4.045 -1.549 -10.596 94 1HH2 ARG 9 1HH2 ARG 9 4.266 1.764 -9.591 95 2HH2 ARG 9 2HH2 ARG 9 3.819 0.684 -10.870 96 H MET 10 H MET 10 8.536 0.037 -6.490 97 HA MET 10 HA MET 10 10.909 0.121 -4.790 98 1HB MET 10 2HB MET 10 10.609 1.500 -7.447 99 2HB MET 10 1HB MET 10 12.005 0.650 -6.797 100 1HG MET 10 2HG MET 10 10.442 -1.452 -6.882 101 2HG MET 10 1HG MET 10 9.514 -0.491 -8.033 102 1HE MET 10 2HE MET 10 10.626 0.919 -9.765 103 2HE MET 10 1HE MET 10 11.713 0.190 -10.945 104 3HE MET 10 3HE MET 10 10.124 -0.526 -10.640 105 H LYS 11 H LYS 11 12.049 2.092 -4.246 106 HA LYS 11 HA LYS 11 10.674 4.681 -4.587 107 1HB LYS 11 2HB LYS 11 9.946 3.090 -2.485 108 2HB LYS 11 1HB LYS 11 11.257 4.021 -1.760 109 1HG LYS 11 2HG LYS 11 9.030 5.122 -1.492 110 2HG LYS 11 1HG LYS 11 10.180 6.115 -2.390 111 1HD LYS 11 2HD LYS 11 9.103 5.767 -4.424 112 2HD LYS 11 1HD LYS 11 8.378 4.248 -3.897 113 1HE LYS 11 2HE LYS 11 6.497 5.562 -3.685 114 2HE LYS 11 1HE LYS 11 7.231 5.978 -2.124 115 1HZ LYS 11 1HZ LYS 11 8.515 7.718 -3.379 116 2HZ LYS 11 3HZ LYS 11 7.481 7.437 -4.694 117 3HZ LYS 11 2HZ LYS 11 6.849 8.016 -3.228 118 H LYS 12 H LYS 12 12.024 6.433 -3.404 119 HA LYS 12 HA LYS 12 14.803 6.150 -4.157 120 1HB LYS 12 2HB LYS 12 13.664 8.226 -2.286 121 2HB LYS 12 1HB LYS 12 14.939 8.417 -3.486 122 1HG LYS 12 2HG LYS 12 13.377 9.149 -4.933 123 2HG LYS 12 1HG LYS 12 12.689 7.524 -4.926 124 1HD LYS 12 2HD LYS 12 10.887 8.221 -3.769 125 2HD LYS 12 1HD LYS 12 11.905 8.973 -2.540 126 1HE LYS 12 2HE LYS 12 12.257 10.848 -4.349 127 2HE LYS 12 1HE LYS 12 10.761 10.191 -5.043 128 1HZ LYS 12 2HZ LYS 12 11.124 10.957 -2.194 129 2HZ LYS 12 1HZ LYS 12 10.317 11.900 -3.354 130 3HZ LYS 12 3HZ LYS 12 9.690 10.390 -2.907 131 H LEU 13 H LEU 13 16.228 7.276 -2.102 132 HA LEU 13 HA LEU 13 16.989 5.143 -0.464 133 1HB LEU 13 2HB LEU 13 18.189 6.860 0.782 134 2HB LEU 13 1HB LEU 13 18.202 7.288 -0.929 135 HG LEU 13 HG LEU 13 15.837 8.323 0.429 136 1HD1 LEU 13 1HD1 LEU 13 17.888 8.301 2.160 137 2HD1 LEU 13 3HD1 LEU 13 18.323 9.752 1.257 138 3HD1 LEU 13 2HD1 LEU 13 16.760 9.654 2.070 139 1HD2 LEU 13 3HD2 LEU 13 17.866 9.096 -1.549 140 2HD2 LEU 13 2HD2 LEU 13 16.161 9.540 -1.459 141 3HD2 LEU 13 1HD2 LEU 13 17.356 10.436 -0.522 142 H GLY 14 H GLY 14 16.589 4.727 1.817 143 1HA GLY 14 2HA GLY 14 15.365 5.345 3.885 144 2HA GLY 14 1HA GLY 14 14.059 5.927 2.857 145 H ALA 15 H ALA 15 13.111 4.195 1.383 146 HA ALA 15 HA ALA 15 13.383 1.401 2.063 147 1HB ALA 15 3HB ALA 15 12.118 2.957 3.977 148 2HB ALA 15 2HB ALA 15 10.769 2.263 3.078 149 3HB ALA 15 1HB ALA 15 11.966 1.206 3.825 150 HA PRO 16 HA PRO 16 10.694 0.833 -1.367 151 1HB PRO 16 2HB PRO 16 8.929 -1.126 -0.563 152 2HB PRO 16 1HB PRO 16 10.640 -1.438 -0.936 153 1HG PRO 16 2HG PRO 16 9.299 -1.121 1.698 154 2HG PRO 16 1HG PRO 16 10.601 -2.219 1.218 155 1HD PRO 16 2HD PRO 16 10.999 0.074 2.643 156 2HD PRO 16 1HD PRO 16 12.228 -0.660 1.588 157 H SER 17 H SER 17 8.141 0.578 -1.913 158 HA SER 17 HA SER 17 6.602 2.450 -0.148 159 1HB SER 17 2HB SER 17 7.766 3.205 -2.465 160 2HB SER 17 1HB SER 17 6.256 2.565 -3.107 161 HG SER 17 HG SER 17 5.145 3.956 -1.704 162 H ILE 18 H ILE 18 5.233 0.781 0.649 163 HA ILE 18 HA ILE 18 4.020 -1.197 -1.114 164 HB ILE 18 HB ILE 18 4.565 -0.947 1.568 165 1HG1 ILE 18 2HG1 ILE 18 2.511 -2.787 0.317 166 2HG1 ILE 18 1HG1 ILE 18 4.254 -3.028 0.255 167 1HG2 ILE 18 3HG2 ILE 18 2.577 0.536 1.867 168 2HG2 ILE 18 2HG2 ILE 18 1.554 -0.783 1.297 169 3HG2 ILE 18 1HG2 ILE 18 2.470 -0.962 2.794 170 1HD1 ILE 18 3HD1 ILE 18 3.842 -2.641 2.940 171 2HD1 ILE 18 2HD1 ILE 18 2.371 -3.495 2.471 172 3HD1 ILE 18 1HD1 ILE 18 3.949 -4.221 2.163 173 H THR 19 H THR 19 2.442 -0.657 -2.528 174 HA THR 19 HA THR 19 0.573 1.572 -1.831 175 HB THR 19 HB THR 19 1.956 1.720 -3.902 176 HG1 THR 19 HG1 THR 19 -0.004 1.803 -5.344 177 1HG2 THR 19 3HG2 THR 19 0.415 -0.777 -4.660 178 2HG2 THR 19 2HG2 THR 19 1.432 0.153 -5.759 179 3HG2 THR 19 1HG2 THR 19 2.153 -0.671 -4.376 180 H CYS 20 H CYS 20 -1.435 0.790 -3.706 181 HA CYS 20 HA CYS 20 -2.566 -1.586 -2.275 182 1HB CYS 20 2HB CYS 20 -3.762 0.553 -2.062 183 2HB CYS 20 1HB CYS 20 -3.840 0.699 -3.818 184 H VAL 21 H VAL 21 -2.547 -3.457 -3.481 185 HA VAL 21 HA VAL 21 -2.665 -3.185 -6.457 186 HB VAL 21 HB VAL 21 -1.201 -5.021 -6.592 187 1HG1 VAL 21 3HG1 VAL 21 -0.579 -3.677 -3.947 188 2HG1 VAL 21 2HG1 VAL 21 0.537 -4.729 -4.815 189 3HG1 VAL 21 1HG1 VAL 21 0.021 -3.207 -5.538 190 1HG2 VAL 21 2HG2 VAL 21 -2.250 -5.765 -3.851 191 2HG2 VAL 21 1HG2 VAL 21 -2.421 -6.667 -5.357 192 3HG2 VAL 21 3HG2 VAL 21 -0.846 -6.549 -4.575 193 H ARG 22 H ARG 22 -4.883 -3.262 -4.537 194 HA ARG 22 HA ARG 22 -6.533 -5.263 -5.907 195 1HB ARG 22 2HB ARG 22 -5.186 -5.808 -3.408 196 2HB ARG 22 1HB ARG 22 -6.933 -5.843 -3.165 197 1HG ARG 22 2HG ARG 22 -6.438 -7.162 -5.623 198 2HG ARG 22 1HG ARG 22 -5.265 -7.795 -4.467 199 1HD ARG 22 2HD ARG 22 -6.890 -8.755 -3.141 200 2HD ARG 22 1HD ARG 22 -8.082 -7.494 -3.512 201 HE ARG 22 HE ARG 22 -7.298 -9.218 -5.775 202 1HH1 ARG 22 2HH1 ARG 22 -9.624 -8.455 -6.676 203 2HH1 ARG 22 1HH1 ARG 22 -10.890 -9.329 -5.881 204 1HH2 ARG 22 1HH2 ARG 22 -8.880 -10.371 -3.253 205 2HH2 ARG 22 2HH2 ARG 22 -10.470 -10.414 -3.943 206 H ARG 23 H ARG 23 -8.557 -4.341 -6.082 207 HA ARG 23 HA ARG 23 -9.227 -2.105 -4.224 208 1HB ARG 23 2HB ARG 23 -10.318 -2.938 -6.934 209 2HB ARG 23 1HB ARG 23 -10.737 -1.463 -6.069 210 1HG ARG 23 2HG ARG 23 -8.297 -0.839 -6.094 211 2HG ARG 23 1HG ARG 23 -8.014 -2.227 -7.146 212 1HD ARG 23 2HD ARG 23 -8.344 -0.030 -8.382 213 2HD ARG 23 1HD ARG 23 -9.490 -1.302 -8.854 214 HE ARG 23 HE ARG 23 -11.214 -0.041 -7.842 215 1HH1 ARG 23 2HH1 ARG 23 -9.787 0.073 -5.155 216 2HH1 ARG 23 1HH1 ARG 23 -9.641 1.784 -4.923 217 1HH2 ARG 23 1HH2 ARG 23 -10.305 2.557 -8.238 218 2HH2 ARG 23 2HH2 ARG 23 -9.935 3.190 -6.669 219 H ALA 24 H ALA 24 -9.619 -4.468 -2.958 220 HA ALA 24 HA ALA 24 -12.169 -5.737 -3.463 221 1HB ALA 24 2HB ALA 24 -9.950 -5.799 -1.533 222 2HB ALA 24 1HB ALA 24 -11.515 -6.184 -0.815 223 3HB ALA 24 3HB ALA 24 -10.913 -7.130 -2.176 224 H PHE 25 HN PHE 25 -14.053 -4.570 -3.259 225 HA PHE 25 HA PHE 25 -14.582 -2.173 -2.030 226 1HB PHE 25 2HB PHE 25 -16.102 -4.678 -2.564 227 2HB PHE 25 1HB PHE 25 -16.880 -3.492 -1.517 228 HD1 PHE 25 HD2 PHE 25 -15.108 -3.801 -4.800 229 HD2 PHE 25 HD1 PHE 25 -17.972 -1.633 -2.446 230 HE1 PHE 25 HE2 PHE 25 -15.706 -2.439 -6.783 231 HE2 PHE 25 HE1 PHE 25 -18.571 -0.269 -4.430 232 HZ PHE 25 HZ PHE 25 -17.438 -0.672 -6.598 No H/Q in entry = 232 Start of MODEL 10 1 1H PHE 1 2H PHE 1 -7.907 3.813 0.962 2 2H PHE 1 1H PHE 1 -8.509 4.996 -0.098 3 3H PHE 1 3H PHE 1 -9.468 4.445 1.188 4 HA PHE 1 HA PHE 1 -10.386 3.206 -0.484 5 1HB PHE 1 2HB PHE 1 -8.944 4.280 -2.148 6 2HB PHE 1 1HB PHE 1 -7.582 3.278 -1.645 7 HD1 PHE 1 HD1 PHE 1 -11.165 2.330 -2.114 8 HD2 PHE 1 HD2 PHE 1 -7.125 1.904 -3.508 9 HE1 PHE 1 HE1 PHE 1 -11.894 0.550 -3.680 10 HE2 PHE 1 HE2 PHE 1 -7.854 0.125 -5.075 11 HZ PHE 1 HZ PHE 1 -10.237 -0.552 -5.161 12 H LYS 2 H LYS 2 -10.823 1.065 -0.054 13 HA LYS 2 HA LYS 2 -9.257 -0.466 1.784 14 1HB LYS 2 2HB LYS 2 -11.416 -1.176 -0.226 15 2HB LYS 2 1HB LYS 2 -10.833 -2.290 1.011 16 1HG LYS 2 2HG LYS 2 -12.218 0.368 1.431 17 2HG LYS 2 1HG LYS 2 -12.786 -1.230 1.918 18 1HD LYS 2 2HD LYS 2 -10.553 -1.323 3.282 19 2HD LYS 2 1HD LYS 2 -10.579 0.432 3.107 20 1HE LYS 2 2HE LYS 2 -12.794 0.543 4.152 21 2HE LYS 2 1HE LYS 2 -12.852 -1.228 4.260 22 1HZ LYS 2 1HZ LYS 2 -10.579 0.305 5.364 23 2HZ LYS 2 3HZ LYS 2 -11.981 0.046 6.283 24 3HZ LYS 2 2HZ LYS 2 -11.070 -1.279 5.734 25 H CYS 3 H CYS 3 -8.644 -2.871 1.019 26 HA CYS 3 HA CYS 3 -7.604 -3.226 -1.655 27 1HB CYS 3 2HB CYS 3 -6.181 -1.423 -0.232 28 2HB CYS 3 1HB CYS 3 -5.370 -2.903 0.274 29 H ARG 4 H ARG 4 -5.362 -4.798 -0.981 30 HA ARG 4 HA ARG 4 -6.166 -6.769 1.046 31 1HB ARG 4 2HB ARG 4 -7.656 -7.522 -0.596 32 2HB ARG 4 1HB ARG 4 -6.560 -7.109 -1.912 33 1HG ARG 4 2HG ARG 4 -5.735 -9.208 0.068 34 2HG ARG 4 1HG ARG 4 -6.876 -9.631 -1.210 35 1HD ARG 4 2HD ARG 4 -5.038 -8.310 -2.696 36 2HD ARG 4 1HD ARG 4 -3.987 -8.948 -1.417 37 HE ARG 4 HE ARG 4 -5.865 -10.689 -2.975 38 1HH1 ARG 4 1HH2 ARG 4 -4.464 -11.680 -0.450 39 2HH1 ARG 4 2HH2 ARG 4 -3.111 -12.522 -1.130 40 1HH2 ARG 4 2HH1 ARG 4 -3.439 -11.067 -4.260 41 2HH2 ARG 4 1HH1 ARG 4 -2.531 -12.175 -3.287 42 H ARG 5 H ARG 5 -3.975 -5.866 -1.603 43 HA ARG 5 HA ARG 5 -1.814 -7.353 -0.157 44 1HB ARG 5 2HB ARG 5 -3.026 -7.944 -2.675 45 2HB ARG 5 1HB ARG 5 -1.366 -7.430 -2.976 46 1HG ARG 5 2HG ARG 5 -1.019 -9.051 -0.806 47 2HG ARG 5 1HG ARG 5 -2.365 -9.854 -1.615 48 1HD ARG 5 2HD ARG 5 -0.847 -10.778 -3.026 49 2HD ARG 5 1HD ARG 5 -0.552 -9.150 -3.670 50 HE ARG 5 HE ARG 5 0.932 -10.289 -1.329 51 1HH1 ARG 5 2HH1 ARG 5 1.897 -7.897 -0.912 52 2HH1 ARG 5 1HH1 ARG 5 2.955 -7.447 -2.209 53 1HH2 ARG 5 1HH2 ARG 5 1.752 -9.867 -4.383 54 2HH2 ARG 5 2HH2 ARG 5 2.872 -8.563 -4.172 55 H TRP 6 H TRP 6 -1.284 -5.082 0.594 56 HA TRP 6 HA TRP 6 -0.516 -3.023 -1.227 57 1HB TRP 6 2HB TRP 6 0.236 -3.707 1.631 58 2HB TRP 6 1HB TRP 6 0.614 -2.168 0.856 59 HD1 TRP 6 HD1 TRP 6 -2.405 -4.306 1.814 60 HE1 TRP 6 HE1 TRP 6 -4.440 -2.743 2.065 61 HE3 TRP 6 HE3 TRP 6 -0.294 0.023 0.327 62 HZ2 TRP 6 HZ2 TRP 6 -5.073 0.041 1.687 63 HZ3 TRP 6 HZ3 TRP 6 -1.599 2.145 0.271 64 HH2 TRP 6 HH2 TRP 6 -3.989 2.154 0.949 65 H GLN 7 H GLN 7 0.939 -3.845 -2.829 66 HA GLN 7 HA GLN 7 3.288 -5.422 -2.050 67 1HB GLN 7 2HB GLN 7 2.340 -5.977 -4.129 68 2HB GLN 7 1HB GLN 7 2.090 -4.290 -4.571 69 1HG GLN 7 2HG GLN 7 4.203 -4.065 -5.392 70 2HG GLN 7 1HG GLN 7 4.910 -5.032 -4.097 71 1HE2 GLN 7 2HE2 GLN 7 5.173 -7.855 -6.168 72 2HE2 GLN 7 1HE2 GLN 7 5.752 -6.980 -4.833 73 H TRP 8 H TRP 8 4.807 -4.229 -0.897 74 HA TRP 8 HA TRP 8 5.377 -1.517 -0.928 75 1HB TRP 8 2HB TRP 8 6.934 -4.030 -0.504 76 2HB TRP 8 1HB TRP 8 7.811 -2.499 -0.526 77 HD1 TRP 8 HD1 TRP 8 5.754 -4.629 1.652 78 HE1 TRP 8 HE1 TRP 8 5.165 -3.406 3.834 79 HE3 TRP 8 HE3 TRP 8 7.142 0.075 0.395 80 HZ2 TRP 8 HZ2 TRP 8 5.278 -0.755 4.915 81 HZ3 TRP 8 HZ3 TRP 8 6.903 1.950 2.001 82 HH2 TRP 8 HH2 TRP 8 5.968 1.540 4.262 83 H ARG 9 H ARG 9 5.512 -0.368 -2.867 84 HA ARG 9 HA ARG 9 6.855 -1.448 -5.228 85 1HB ARG 9 2HB ARG 9 5.620 1.192 -4.413 86 2HB ARG 9 1HB ARG 9 6.384 0.968 -5.987 87 1HG ARG 9 2HG ARG 9 4.845 -1.180 -6.081 88 2HG ARG 9 1HG ARG 9 3.890 -0.288 -4.896 89 1HD ARG 9 2HD ARG 9 2.957 0.424 -6.945 90 2HD ARG 9 1HD ARG 9 4.141 1.703 -6.607 91 HE ARG 9 HE ARG 9 5.474 -0.404 -7.986 92 1HH1 ARG 9 1HH2 ARG 9 4.870 2.706 -8.496 93 2HH1 ARG 9 2HH2 ARG 9 4.400 2.600 -10.160 94 1HH2 ARG 9 2HH1 ARG 9 4.092 -0.854 -10.128 95 2HH2 ARG 9 1HH1 ARG 9 3.961 0.585 -11.084 96 H MET 10 H MET 10 8.483 0.347 -6.260 97 HA MET 10 HA MET 10 10.771 0.416 -4.421 98 1HB MET 10 2HB MET 10 10.669 1.653 -7.160 99 2HB MET 10 1HB MET 10 12.003 0.815 -6.377 100 1HG MET 10 2HG MET 10 10.458 -1.274 -6.458 101 2HG MET 10 1HG MET 10 9.545 -0.364 -7.661 102 1HE MET 10 1HE MET 10 10.134 0.514 -9.500 103 2HE MET 10 3HE MET 10 11.625 0.399 -10.447 104 3HE MET 10 2HE MET 10 10.448 -0.911 -10.487 105 H LYS 11 H LYS 11 11.920 2.376 -3.905 106 HA LYS 11 HA LYS 11 10.719 4.999 -4.484 107 1HB LYS 11 2HB LYS 11 9.970 3.433 -2.200 108 2HB LYS 11 1HB LYS 11 10.856 4.854 -1.649 109 1HG LYS 11 2HG LYS 11 9.016 5.561 -3.773 110 2HG LYS 11 1HG LYS 11 8.167 4.768 -2.447 111 1HD LYS 11 2HD LYS 11 10.187 6.908 -1.844 112 2HD LYS 11 1HD LYS 11 8.559 7.361 -2.351 113 1HE LYS 11 2HE LYS 11 8.333 5.285 -0.380 114 2HE LYS 11 1HE LYS 11 9.394 6.561 0.253 115 1HZ LYS 11 1HZ LYS 11 7.770 8.210 -0.448 116 2HZ LYS 11 3HZ LYS 11 6.747 6.990 -1.032 117 3HZ LYS 11 2HZ LYS 11 7.063 7.106 0.633 118 H LYS 12 H LYS 12 11.905 6.262 -2.216 119 HA LYS 12 HA LYS 12 14.503 6.856 -3.107 120 1HB LYS 12 2HB LYS 12 13.635 6.870 -0.211 121 2HB LYS 12 1HB LYS 12 14.741 7.983 -1.013 122 1HG LYS 12 2HG LYS 12 12.468 8.240 -2.545 123 2HG LYS 12 1HG LYS 12 11.802 8.014 -0.927 124 1HD LYS 12 2HD LYS 12 13.063 9.866 -0.059 125 2HD LYS 12 1HD LYS 12 14.006 9.995 -1.544 126 1HE LYS 12 2HE LYS 12 12.393 11.224 -2.577 127 2HE LYS 12 1HE LYS 12 11.099 10.157 -1.995 128 1HZ LYS 12 1HZ LYS 12 12.521 11.787 -0.025 129 2HZ LYS 12 3HZ LYS 12 11.407 12.578 -1.030 130 3HZ LYS 12 2HZ LYS 12 10.897 11.289 -0.048 131 H LEU 13 H LEU 13 16.257 6.537 -1.016 132 HA LEU 13 HA LEU 13 17.238 3.870 -1.433 133 1HB LEU 13 2HB LEU 13 19.052 4.665 0.020 134 2HB LEU 13 1HB LEU 13 18.612 5.914 -1.145 135 HG LEU 13 HG LEU 13 16.912 6.254 1.101 136 1HD1 LEU 13 3HD1 LEU 13 18.751 4.861 2.231 137 2HD1 LEU 13 2HD1 LEU 13 19.816 6.237 1.942 138 3HD1 LEU 13 1HD1 LEU 13 18.389 6.425 2.961 139 1HD2 LEU 13 2HD2 LEU 13 19.252 7.740 -0.096 140 2HD2 LEU 13 1HD2 LEU 13 17.536 8.126 -0.209 141 3HD2 LEU 13 3HD2 LEU 13 18.396 8.367 1.313 142 H GLY 14 H GLY 14 17.085 2.085 -0.111 143 1HA GLY 14 2HA GLY 14 16.125 0.711 1.542 144 2HA GLY 14 1HA GLY 14 16.818 1.911 2.628 145 H ALA 15 H ALA 15 14.102 2.171 0.330 146 HA ALA 15 HA ALA 15 12.147 2.293 2.511 147 1HB ALA 15 3HB ALA 15 13.529 4.525 2.265 148 2HB ALA 15 2HB ALA 15 12.452 4.801 0.895 149 3HB ALA 15 1HB ALA 15 11.784 4.594 2.514 150 HA PRO 16 HA PRO 16 10.285 1.019 -1.434 151 1HB PRO 16 2HB PRO 16 8.608 -0.827 -0.288 152 2HB PRO 16 1HB PRO 16 10.304 -1.172 -0.691 153 1HG PRO 16 2HG PRO 16 9.073 -0.545 1.937 154 2HG PRO 16 1HG PRO 16 10.398 -1.650 1.545 155 1HD PRO 16 2HD PRO 16 10.726 0.868 2.623 156 2HD PRO 16 1HD PRO 16 11.970 -0.013 1.712 157 H SER 17 H SER 17 7.762 0.824 -1.878 158 HA SER 17 HA SER 17 6.260 2.756 -0.148 159 1HB SER 17 2HB SER 17 5.435 3.182 -2.790 160 2HB SER 17 1HB SER 17 6.486 4.233 -1.849 161 HG SER 17 HG SER 17 7.324 3.426 -3.925 162 H ILE 18 H ILE 18 4.876 1.131 0.708 163 HA ILE 18 HA ILE 18 3.670 -0.903 -0.991 164 HB ILE 18 HB ILE 18 4.194 -0.550 1.688 165 1HG1 ILE 18 2HG1 ILE 18 2.212 -2.463 0.426 166 2HG1 ILE 18 1HG1 ILE 18 3.958 -2.685 0.493 167 1HG2 ILE 18 3HG2 ILE 18 2.186 0.912 1.923 168 2HG2 ILE 18 2HG2 ILE 18 1.184 -0.434 1.377 169 3HG2 ILE 18 1HG2 ILE 18 2.082 -0.558 2.890 170 1HD1 ILE 18 3HD1 ILE 18 3.443 -2.239 3.116 171 2HD1 ILE 18 2HD1 ILE 18 1.927 -2.999 2.631 172 3HD1 ILE 18 1HD1 ILE 18 3.455 -3.848 2.396 173 H THR 19 H THR 19 2.118 -0.396 -2.442 174 HA THR 19 HA THR 19 0.225 1.838 -1.825 175 HB THR 19 HB THR 19 1.586 2.024 -3.867 176 HG1 THR 19 HG1 THR 19 -0.378 2.874 -4.197 177 1HG2 THR 19 1HG2 THR 19 0.392 -0.689 -4.466 178 2HG2 THR 19 3HG2 THR 19 1.167 0.313 -5.692 179 3HG2 THR 19 2HG2 THR 19 2.100 -0.275 -4.317 180 H CYS 20 H CYS 20 -1.769 1.014 -3.685 181 HA CYS 20 HA CYS 20 -2.881 -1.355 -2.232 182 1HB CYS 20 2HB CYS 20 -4.109 0.770 -2.070 183 2HB CYS 20 1HB CYS 20 -4.168 0.886 -3.830 184 H VAL 21 H VAL 21 -2.915 -3.250 -3.405 185 HA VAL 21 HA VAL 21 -2.966 -3.019 -6.387 186 HB VAL 21 HB VAL 21 -1.461 -4.823 -6.485 187 1HG1 VAL 21 3HG1 VAL 21 -0.892 -3.431 -3.853 188 2HG1 VAL 21 2HG1 VAL 21 0.256 -4.464 -4.700 189 3HG1 VAL 21 1HG1 VAL 21 -0.294 -2.963 -5.444 190 1HG2 VAL 21 1HG2 VAL 21 -2.511 -5.551 -3.742 191 2HG2 VAL 21 3HG2 VAL 21 -2.656 -6.476 -5.235 192 3HG2 VAL 21 2HG2 VAL 21 -1.086 -6.314 -4.447 193 H ARG 22 H ARG 22 -5.211 -3.116 -4.503 194 HA ARG 22 HA ARG 22 -6.790 -5.174 -5.868 195 1HB ARG 22 2HB ARG 22 -5.438 -6.227 -3.919 196 2HB ARG 22 1HB ARG 22 -6.552 -5.356 -2.863 197 1HG ARG 22 2HG ARG 22 -8.062 -6.997 -3.143 198 2HG ARG 22 1HG ARG 22 -8.132 -6.606 -4.862 199 1HD ARG 22 2HD ARG 22 -5.833 -8.024 -4.849 200 2HD ARG 22 1HD ARG 22 -6.664 -8.802 -3.487 201 HE ARG 22 HE ARG 22 -8.641 -9.067 -5.065 202 1HH1 ARG 22 1HH2 ARG 22 -6.699 -7.436 -7.042 203 2HH1 ARG 22 2HH2 ARG 22 -6.436 -8.683 -8.214 204 1HH2 ARG 22 2HH1 ARG 22 -7.764 -11.197 -6.229 205 2HH2 ARG 22 1HH1 ARG 22 -7.039 -10.813 -7.754 206 H ARG 23 H ARG 23 -9.009 -4.652 -5.761 207 HA ARG 23 HA ARG 23 -9.660 -2.125 -4.319 208 1HB ARG 23 2HB ARG 23 -11.022 -3.631 -6.578 209 2HB ARG 23 1HB ARG 23 -11.483 -2.040 -5.984 210 1HG ARG 23 2HG ARG 23 -9.165 -1.234 -6.540 211 2HG ARG 23 1HG ARG 23 -8.866 -2.796 -7.302 212 1HD ARG 23 2HD ARG 23 -11.368 -1.786 -8.286 213 2HD ARG 23 1HD ARG 23 -10.132 -0.525 -8.467 214 HE ARG 23 HE ARG 23 -9.206 -3.197 -9.227 215 1HH1 ARG 23 1HH2 ARG 23 -9.449 0.002 -10.137 216 2HH1 ARG 23 2HH2 ARG 23 -9.631 -0.300 -11.832 217 1HH2 ARG 23 2HH1 ARG 23 -10.003 -3.726 -11.454 218 2HH2 ARG 23 1HH1 ARG 23 -9.945 -2.409 -12.578 219 H ALA 24 H ALA 24 -9.595 -4.165 -2.538 220 HA ALA 24 HA ALA 24 -11.866 -5.848 -2.280 221 1HB ALA 24 2HB ALA 24 -9.572 -5.028 -0.804 222 2HB ALA 24 1HB ALA 24 -10.963 -4.870 0.270 223 3HB ALA 24 3HB ALA 24 -10.609 -6.420 -0.493 224 H PHE 25 HN PHE 25 -13.987 -5.336 -1.909 225 HA PHE 25 HA PHE 25 -15.174 -2.861 -1.876 226 1HB PHE 25 2HB PHE 25 -16.957 -4.049 -0.460 227 2HB PHE 25 1HB PHE 25 -16.478 -4.862 -1.951 228 HD1 PHE 25 HD2 PHE 25 -15.931 -4.783 1.731 229 HD2 PHE 25 HD1 PHE 25 -15.422 -6.996 -1.916 230 HE1 PHE 25 HE2 PHE 25 -15.232 -6.773 3.036 231 HE2 PHE 25 HE1 PHE 25 -14.723 -8.986 -0.609 232 HZ PHE 25 HZ PHE 25 -14.629 -8.873 1.866 No H/Q in entry = 232 Start of MODEL 11 1 1H PHE 1 2H PHE 1 -6.326 2.488 1.992 2 2H PHE 1 1H PHE 1 -7.186 3.953 1.991 3 3H PHE 1 3H PHE 1 -7.591 2.734 3.099 4 HA PHE 1 HA PHE 1 -9.214 2.757 1.318 5 1HB PHE 1 2HB PHE 1 -7.785 3.871 -0.302 6 2HB PHE 1 1HB PHE 1 -6.676 2.499 -0.325 7 HD1 PHE 1 HD1 PHE 1 -10.025 3.699 -1.322 8 HD2 PHE 1 HD2 PHE 1 -7.217 0.455 -1.513 9 HE1 PHE 1 HE1 PHE 1 -11.380 2.632 -3.103 10 HE2 PHE 1 HE2 PHE 1 -8.571 -0.613 -3.295 11 HZ PHE 1 HZ PHE 1 -10.653 0.475 -4.090 12 H LYS 2 H LYS 2 -10.229 0.778 1.302 13 HA LYS 2 HA LYS 2 -9.282 -1.565 2.426 14 1HB LYS 2 2HB LYS 2 -11.365 -0.768 0.490 15 2HB LYS 2 1HB LYS 2 -10.946 -2.481 0.441 16 1HG LYS 2 2HG LYS 2 -11.576 -2.834 2.672 17 2HG LYS 2 1HG LYS 2 -11.436 -1.123 3.081 18 1HD LYS 2 2HD LYS 2 -13.345 -1.025 1.135 19 2HD LYS 2 1HD LYS 2 -13.698 -2.590 1.869 20 1HE LYS 2 2HE LYS 2 -13.244 -0.929 4.066 21 2HE LYS 2 1HE LYS 2 -14.171 0.084 2.943 22 1HZ LYS 2 1HZ LYS 2 -15.437 -2.201 2.615 23 2HZ LYS 2 3HZ LYS 2 -14.917 -2.440 4.212 24 3HZ LYS 2 2HZ LYS 2 -15.881 -1.095 3.827 25 H CYS 3 H CYS 3 -8.384 -3.542 1.534 26 HA CYS 3 HA CYS 3 -7.450 -3.688 -1.224 27 1HB CYS 3 2HB CYS 3 -5.983 -2.042 0.326 28 2HB CYS 3 1HB CYS 3 -5.200 -3.570 0.719 29 H ARG 4 H ARG 4 -5.229 -5.349 -0.738 30 HA ARG 4 HA ARG 4 -6.171 -7.530 1.038 31 1HB ARG 4 2HB ARG 4 -7.401 -8.057 -0.907 32 2HB ARG 4 1HB ARG 4 -6.084 -7.573 -1.973 33 1HG ARG 4 2HG ARG 4 -5.361 -9.727 -0.107 34 2HG ARG 4 1HG ARG 4 -6.633 -10.168 -1.247 35 1HD ARG 4 2HD ARG 4 -4.765 -8.760 -2.800 36 2HD ARG 4 1HD ARG 4 -3.792 -9.808 -1.750 37 HE ARG 4 HE ARG 4 -6.114 -10.882 -3.307 38 1HH1 ARG 4 2HH1 ARG 4 -5.556 -13.198 -2.316 39 2HH1 ARG 4 1HH1 ARG 4 -4.042 -13.780 -2.924 40 1HH2 ARG 4 1HH2 ARG 4 -2.990 -10.669 -4.036 41 2HH2 ARG 4 2HH2 ARG 4 -2.589 -12.348 -3.897 42 H ARG 5 H ARG 5 -3.686 -6.281 -1.179 43 HA ARG 5 HA ARG 5 -1.635 -7.638 0.485 44 1HB ARG 5 2HB ARG 5 -2.096 -9.310 -1.145 45 2HB ARG 5 1HB ARG 5 -2.182 -8.120 -2.445 46 1HG ARG 5 2HG ARG 5 0.178 -7.721 -2.360 47 2HG ARG 5 1HG ARG 5 0.340 -8.617 -0.849 48 1HD ARG 5 2HD ARG 5 -0.326 -9.746 -3.588 49 2HD ARG 5 1HD ARG 5 1.090 -10.110 -2.581 50 HE ARG 5 HE ARG 5 -1.699 -10.977 -1.992 51 1HH1 ARG 5 1HH2 ARG 5 1.080 -10.268 -0.287 52 2HH1 ARG 5 2HH2 ARG 5 1.283 -11.845 0.403 53 1HH2 ARG 5 2HH1 ARG 5 -1.195 -13.302 -1.537 54 2HH2 ARG 5 1HH1 ARG 5 -0.006 -13.562 -0.306 55 H TRP 6 H TRP 6 -0.969 -5.456 1.049 56 HA TRP 6 HA TRP 6 -0.296 -3.456 -0.888 57 1HB TRP 6 2HB TRP 6 0.525 -4.005 1.977 58 2HB TRP 6 1HB TRP 6 0.882 -2.501 1.126 59 HD1 TRP 6 HD1 TRP 6 -2.037 -4.552 2.428 60 HE1 TRP 6 HE1 TRP 6 -4.109 -3.019 2.546 61 HE3 TRP 6 HE3 TRP 6 -0.137 -0.429 0.223 62 HZ2 TRP 6 HZ2 TRP 6 -4.850 -0.339 1.798 63 HZ3 TRP 6 HZ3 TRP 6 -1.515 1.625 -0.078 64 HH2 TRP 6 HH2 TRP 6 -3.871 1.669 0.708 65 H GLN 7 H GLN 7 1.160 -4.240 -2.485 66 HA GLN 7 HA GLN 7 3.552 -5.766 -1.703 67 1HB GLN 7 2HB GLN 7 2.518 -6.426 -3.725 68 2HB GLN 7 1HB GLN 7 2.298 -4.760 -4.257 69 1HG GLN 7 2HG GLN 7 4.557 -4.512 -4.841 70 2HG GLN 7 1HG GLN 7 5.067 -5.854 -3.815 71 1HE2 GLN 7 1HE2 GLN 7 5.622 -7.661 -5.028 72 2HE2 GLN 7 2HE2 GLN 7 4.900 -8.116 -6.496 73 H TRP 8 H TRP 8 5.175 -4.552 -0.755 74 HA TRP 8 HA TRP 8 5.650 -1.821 -0.851 75 1HB TRP 8 2HB TRP 8 7.333 -4.273 -0.552 76 2HB TRP 8 1HB TRP 8 8.130 -2.699 -0.617 77 HD1 TRP 8 HD1 TRP 8 6.269 -4.929 1.645 78 HE1 TRP 8 HE1 TRP 8 5.781 -3.764 3.883 79 HE3 TRP 8 HE3 TRP 8 7.468 -0.184 0.395 80 HZ2 TRP 8 HZ2 TRP 8 5.892 -1.128 5.002 81 HZ3 TRP 8 HZ3 TRP 8 7.276 1.663 2.045 82 HH2 TRP 8 HH2 TRP 8 6.485 1.194 4.348 83 H ARG 9 H ARG 9 5.604 -0.673 -2.776 84 HA ARG 9 HA ARG 9 6.744 -1.734 -5.252 85 1HB ARG 9 2HB ARG 9 5.600 0.926 -4.354 86 2HB ARG 9 1HB ARG 9 6.125 0.617 -6.009 87 1HG ARG 9 2HG ARG 9 4.579 -1.513 -5.772 88 2HG ARG 9 1HG ARG 9 3.809 -0.552 -4.510 89 1HD ARG 9 2HD ARG 9 3.301 1.228 -6.061 90 2HD ARG 9 1HD ARG 9 4.289 0.473 -7.329 91 HE ARG 9 HE ARG 9 2.665 -1.462 -7.238 92 1HH1 ARG 9 1HH2 ARG 9 1.691 1.703 -7.405 93 2HH1 ARG 9 2HH2 ARG 9 0.048 1.428 -6.932 94 1HH2 ARG 9 2HH1 ARG 9 0.588 -1.868 -6.004 95 2HH2 ARG 9 1HH1 ARG 9 -0.577 -0.594 -6.138 96 H MET 10 H MET 10 8.276 -0.021 -6.444 97 HA MET 10 HA MET 10 10.704 0.153 -4.818 98 1HB MET 10 2HB MET 10 10.329 1.383 -7.537 99 2HB MET 10 1HB MET 10 11.742 0.566 -6.880 100 1HG MET 10 2HG MET 10 11.052 -1.258 -8.022 101 2HG MET 10 1HG MET 10 9.782 -1.401 -6.806 102 1HE MET 10 1HE MET 10 8.313 -2.441 -7.717 103 2HE MET 10 3HE MET 10 6.940 -1.344 -7.928 104 3HE MET 10 2HE MET 10 7.532 -2.293 -9.289 105 H LYS 11 H LYS 11 11.836 2.154 -4.403 106 HA LYS 11 HA LYS 11 10.441 4.714 -4.861 107 1HB LYS 11 2HB LYS 11 9.443 3.532 -2.823 108 2HB LYS 11 1HB LYS 11 11.010 3.760 -2.045 109 1HG LYS 11 2HG LYS 11 9.920 6.186 -3.324 110 2HG LYS 11 1HG LYS 11 8.970 5.586 -1.963 111 1HD LYS 11 2HD LYS 11 10.701 5.888 -0.441 112 2HD LYS 11 1HD LYS 11 11.950 5.757 -1.680 113 1HE LYS 11 2HE LYS 11 11.943 8.071 -1.208 114 2HE LYS 11 1HE LYS 11 10.859 7.975 -2.610 115 1HZ LYS 11 2HZ LYS 11 9.971 7.792 0.220 116 2HZ LYS 11 1HZ LYS 11 9.874 9.202 -0.722 117 3HZ LYS 11 3HZ LYS 11 8.974 7.832 -1.156 118 H LYS 12 H LYS 12 11.801 6.510 -3.665 119 HA LYS 12 HA LYS 12 14.557 6.247 -4.528 120 1HB LYS 12 2HB LYS 12 13.469 8.336 -2.643 121 2HB LYS 12 1HB LYS 12 14.690 8.524 -3.899 122 1HG LYS 12 2HG LYS 12 12.426 7.603 -5.262 123 2HG LYS 12 1HG LYS 12 11.798 8.775 -4.102 124 1HD LYS 12 2HD LYS 12 14.065 9.263 -6.058 125 2HD LYS 12 1HD LYS 12 12.424 9.892 -6.206 126 1HE LYS 12 2HE LYS 12 13.446 10.527 -3.581 127 2HE LYS 12 1HE LYS 12 14.580 11.096 -4.822 128 1HZ LYS 12 1HZ LYS 12 12.596 11.955 -6.045 129 2HZ LYS 12 3HZ LYS 12 11.664 11.624 -4.669 130 3HZ LYS 12 2HZ LYS 12 12.922 12.763 -4.587 131 H LEU 13 H LEU 13 16.044 7.408 -2.540 132 HA LEU 13 HA LEU 13 16.860 5.295 -0.893 133 1HB LEU 13 2HB LEU 13 18.138 7.016 0.249 134 2HB LEU 13 1HB LEU 13 18.056 7.435 -1.463 135 HG LEU 13 HG LEU 13 15.766 8.501 -0.038 136 1HD1 LEU 13 3HD1 LEU 13 17.892 8.408 1.646 137 2HD1 LEU 13 2HD1 LEU 13 18.228 9.925 0.812 138 3HD1 LEU 13 1HD1 LEU 13 16.701 9.707 1.667 139 1HD2 LEU 13 3HD2 LEU 13 17.366 9.114 -2.226 140 2HD2 LEU 13 2HD2 LEU 13 16.096 10.144 -1.565 141 3HD2 LEU 13 1HD2 LEU 13 17.771 10.377 -1.064 142 H GLY 14 H GLY 14 16.571 4.966 1.429 143 1HA GLY 14 2HA GLY 14 15.425 5.641 3.522 144 2HA GLY 14 1HA GLY 14 14.076 6.187 2.528 145 H ALA 15 H ALA 15 13.078 4.407 1.148 146 HA ALA 15 HA ALA 15 13.393 1.636 1.894 147 1HB ALA 15 2HB ALA 15 11.927 3.387 3.657 148 2HB ALA 15 1HB ALA 15 10.838 2.166 2.999 149 3HB ALA 15 3HB ALA 15 12.293 1.674 3.864 150 HA PRO 16 HA PRO 16 10.584 0.966 -1.414 151 1HB PRO 16 2HB PRO 16 8.897 -1.014 -0.500 152 2HB PRO 16 1HB PRO 16 10.597 -1.297 -0.940 153 1HG PRO 16 2HG PRO 16 9.361 -0.961 1.744 154 2HG PRO 16 1HG PRO 16 10.668 -2.036 1.229 155 1HD PRO 16 2HD PRO 16 11.067 0.295 2.594 156 2HD PRO 16 1HD PRO 16 12.270 -0.434 1.508 157 H SER 17 H SER 17 8.016 0.642 -1.845 158 HA SER 17 HA SER 17 6.504 2.507 -0.051 159 1HB SER 17 2HB SER 17 6.745 2.510 -3.075 160 2HB SER 17 1HB SER 17 5.589 3.494 -2.183 161 HG SER 17 HG SER 17 7.731 4.035 -0.973 162 H ILE 18 H ILE 18 5.205 0.811 0.812 163 HA ILE 18 HA ILE 18 3.978 -1.213 -0.886 164 HB ILE 18 HB ILE 18 4.611 -0.946 1.759 165 1HG1 ILE 18 2HG1 ILE 18 2.465 -2.780 0.666 166 2HG1 ILE 18 1HG1 ILE 18 4.192 -3.027 0.446 167 1HG2 ILE 18 1HG2 ILE 18 1.623 -0.544 1.517 168 2HG2 ILE 18 3HG2 ILE 18 2.430 -1.078 2.992 169 3HG2 ILE 18 2HG2 ILE 18 2.777 0.517 2.325 170 1HD1 ILE 18 1HD1 ILE 18 4.005 -2.619 3.163 171 2HD1 ILE 18 3HD1 ILE 18 2.523 -3.506 2.815 172 3HD1 ILE 18 2HD1 ILE 18 4.086 -4.199 2.384 173 H THR 19 H THR 19 2.323 -0.765 -2.235 174 HA THR 19 HA THR 19 0.367 1.371 -1.452 175 HB THR 19 HB THR 19 1.139 0.275 -4.178 176 HG1 THR 19 HG1 THR 19 2.840 1.430 -3.453 177 1HG2 THR 19 2HG2 THR 19 -0.796 2.344 -3.210 178 2HG2 THR 19 1HG2 THR 19 0.029 2.610 -4.746 179 3HG2 THR 19 3HG2 THR 19 -0.970 1.174 -4.519 180 H CYS 20 H CYS 20 -1.860 0.880 -2.598 181 HA CYS 20 HA CYS 20 -2.746 -1.747 -1.663 182 1HB CYS 20 2HB CYS 20 -4.073 0.304 -1.394 183 2HB CYS 20 1HB CYS 20 -4.116 0.524 -3.144 184 H VAL 21 H VAL 21 -2.656 -3.567 -2.940 185 HA VAL 21 HA VAL 21 -2.606 -3.181 -5.901 186 HB VAL 21 HB VAL 21 -1.168 -5.045 -6.006 187 1HG1 VAL 21 2HG1 VAL 21 -0.695 -3.771 -3.297 188 2HG1 VAL 21 1HG1 VAL 21 0.458 -4.823 -4.113 189 3HG1 VAL 21 3HG1 VAL 21 0.014 -3.277 -4.835 190 1HG2 VAL 21 3HG2 VAL 21 -2.444 -5.841 -3.386 191 2HG2 VAL 21 2HG2 VAL 21 -2.429 -6.729 -4.910 192 3HG2 VAL 21 1HG2 VAL 21 -0.953 -6.594 -3.954 193 H ARG 22 H ARG 22 -4.932 -3.348 -4.076 194 HA ARG 22 HA ARG 22 -6.531 -5.212 -5.675 195 1HB ARG 22 2HB ARG 22 -5.286 -6.000 -3.204 196 2HB ARG 22 1HB ARG 22 -7.037 -5.985 -2.985 197 1HG ARG 22 2HG ARG 22 -5.590 -7.374 -5.259 198 2HG ARG 22 1HG ARG 22 -6.222 -8.179 -3.822 199 1HD ARG 22 2HD ARG 22 -8.455 -7.835 -4.449 200 2HD ARG 22 1HD ARG 22 -8.047 -6.462 -5.498 201 HE ARG 22 HE ARG 22 -7.043 -8.069 -7.086 202 1HH1 ARG 22 1HH2 ARG 22 -6.423 -10.428 -5.567 203 2HH1 ARG 22 2HH2 ARG 22 -7.773 -11.480 -5.832 204 1HH2 ARG 22 2HH1 ARG 22 -9.861 -8.954 -6.964 205 2HH2 ARG 22 1HH1 ARG 22 -9.719 -10.647 -6.623 206 H ARG 23 H ARG 23 -8.658 -4.473 -5.716 207 HA ARG 23 HA ARG 23 -9.332 -2.238 -3.859 208 1HB ARG 23 2HB ARG 23 -10.469 -3.122 -6.534 209 2HB ARG 23 1HB ARG 23 -10.930 -1.666 -5.660 210 1HG ARG 23 2HG ARG 23 -8.496 -0.967 -5.737 211 2HG ARG 23 1HG ARG 23 -8.226 -2.311 -6.846 212 1HD ARG 23 2HD ARG 23 -9.677 -1.368 -8.502 213 2HD ARG 23 1HD ARG 23 -10.329 -0.183 -7.352 214 HE ARG 23 HE ARG 23 -7.480 -0.173 -8.282 215 1HH1 ARG 23 2HH1 ARG 23 -8.354 1.377 -5.789 216 2HH1 ARG 23 1HH1 ARG 23 -8.588 2.960 -6.454 217 1HH2 ARG 23 1HH2 ARG 23 -8.644 1.859 -9.742 218 2HH2 ARG 23 2HH2 ARG 23 -8.753 3.232 -8.692 219 H ALA 24 H ALA 24 -9.578 -4.650 -2.620 220 HA ALA 24 HA ALA 24 -12.080 -6.021 -3.008 221 1HB ALA 24 2HB ALA 24 -9.876 -5.856 -1.016 222 2HB ALA 24 1HB ALA 24 -11.407 -6.504 -0.427 223 3HB ALA 24 3HB ALA 24 -10.588 -7.275 -1.786 224 H PHE 25 HN PHE 25 -13.732 -4.366 -3.100 225 HA PHE 25 HA PHE 25 -14.239 -2.212 -1.470 226 1HB PHE 25 2HB PHE 25 -16.249 -4.334 -2.284 227 2HB PHE 25 1HB PHE 25 -16.587 -2.630 -1.985 228 HD1 PHE 25 HD2 PHE 25 -14.270 -1.325 -3.281 229 HD2 PHE 25 HD1 PHE 25 -16.687 -4.627 -4.587 230 HE1 PHE 25 HE2 PHE 25 -13.716 -0.797 -5.640 231 HE2 PHE 25 HE1 PHE 25 -16.133 -4.100 -6.946 232 HZ PHE 25 HZ PHE 25 -14.648 -2.185 -7.473 No H/Q in entry = 232 Start of MODEL 12 1 1H PHE 1 1H PHE 1 -8.227 3.542 1.919 2 2H PHE 1 3H PHE 1 -7.378 3.644 0.454 3 3H PHE 1 2H PHE 1 -8.633 4.741 0.786 4 HA PHE 1 HA PHE 1 -10.293 3.193 0.409 5 1HB PHE 1 2HB PHE 1 -9.022 3.829 -1.607 6 2HB PHE 1 1HB PHE 1 -7.912 2.484 -1.337 7 HD1 PHE 1 HD1 PHE 1 -11.629 3.038 -1.465 8 HD2 PHE 1 HD2 PHE 1 -8.299 0.576 -2.604 9 HE1 PHE 1 HE1 PHE 1 -13.167 1.523 -2.685 10 HE2 PHE 1 HE2 PHE 1 -9.837 -0.939 -3.824 11 HZ PHE 1 HZ PHE 1 -12.271 -0.466 -3.866 12 H LYS 2 H LYS 2 -11.011 0.950 0.397 13 HA LYS 2 HA LYS 2 -9.755 -0.719 2.387 14 1HB LYS 2 2HB LYS 2 -12.056 -0.805 0.492 15 2HB LYS 2 1HB LYS 2 -11.506 -2.348 1.145 16 1HG LYS 2 2HG LYS 2 -11.713 -1.459 3.436 17 2HG LYS 2 1HG LYS 2 -12.262 0.087 2.787 18 1HD LYS 2 2HD LYS 2 -14.183 -1.080 1.713 19 2HD LYS 2 1HD LYS 2 -13.655 -2.586 2.462 20 1HE LYS 2 2HE LYS 2 -13.728 -1.119 4.684 21 2HE LYS 2 1HE LYS 2 -14.899 -0.178 3.738 22 1HZ LYS 2 3HZ LYS 2 -15.972 -2.327 3.151 23 2HZ LYS 2 2HZ LYS 2 -14.959 -3.100 4.274 24 3HZ LYS 2 1HZ LYS 2 -16.084 -1.938 4.798 25 H CYS 3 H CYS 3 -7.818 -1.727 1.962 26 HA CYS 3 HA CYS 3 -7.516 -3.109 -0.686 27 1HB CYS 3 2HB CYS 3 -6.136 -0.920 0.171 28 2HB CYS 3 1HB CYS 3 -5.094 -2.216 0.748 29 H ARG 4 H ARG 4 -5.078 -4.328 -0.046 30 HA ARG 4 HA ARG 4 -5.136 -5.730 2.482 31 1HB ARG 4 2HB ARG 4 -7.118 -6.762 1.698 32 2HB ARG 4 1HB ARG 4 -6.491 -6.905 0.056 33 1HG ARG 4 2HG ARG 4 -4.943 -8.284 2.190 34 2HG ARG 4 1HG ARG 4 -6.514 -8.977 1.782 35 1HD ARG 4 2HD ARG 4 -5.513 -8.502 -0.718 36 2HD ARG 4 1HD ARG 4 -4.028 -8.891 0.174 37 HE ARG 4 HE ARG 4 -5.875 -10.789 1.039 38 1HH1 ARG 4 1HH2 ARG 4 -3.350 -11.077 -0.806 39 2HH1 ARG 4 2HH2 ARG 4 -4.036 -12.024 -2.083 40 1HH2 ARG 4 2HH1 ARG 4 -7.314 -11.438 -1.115 41 2HH2 ARG 4 1HH1 ARG 4 -6.280 -12.230 -2.258 42 H ARG 5 H ARG 5 -4.506 -6.755 -0.883 43 HA ARG 5 HA ARG 5 -1.884 -7.832 -0.118 44 1HB ARG 5 2HB ARG 5 -3.520 -8.866 -1.731 45 2HB ARG 5 1HB ARG 5 -3.186 -7.534 -2.838 46 1HG ARG 5 2HG ARG 5 -0.656 -8.447 -2.084 47 2HG ARG 5 1HG ARG 5 -1.603 -9.918 -2.299 48 1HD ARG 5 2HD ARG 5 -2.378 -8.962 -4.533 49 2HD ARG 5 1HD ARG 5 -1.132 -7.715 -4.327 50 HE ARG 5 HE ARG 5 -0.007 -10.315 -3.828 51 1HH1 ARG 5 1HH2 ARG 5 -1.781 -9.967 -6.500 52 2HH1 ARG 5 2HH2 ARG 5 -0.482 -9.872 -7.642 53 1HH2 ARG 5 2HH1 ARG 5 1.965 -9.443 -5.222 54 2HH2 ARG 5 1HH1 ARG 5 1.638 -9.575 -6.918 55 H TRP 6 H TRP 6 -1.682 -5.168 0.430 56 HA TRP 6 HA TRP 6 -1.018 -3.288 -1.483 57 1HB TRP 6 2HB TRP 6 0.268 -3.999 1.166 58 2HB TRP 6 1HB TRP 6 0.604 -2.506 0.290 59 HD1 TRP 6 HD1 TRP 6 -2.332 -4.367 1.919 60 HE1 TRP 6 HE1 TRP 6 -4.134 -2.632 2.526 61 HE3 TRP 6 HE3 TRP 6 -0.222 -0.234 -0.086 62 HZ2 TRP 6 HZ2 TRP 6 -4.606 0.186 2.208 63 HZ3 TRP 6 HZ3 TRP 6 -1.340 1.983 0.066 64 HH2 TRP 6 HH2 TRP 6 -3.532 2.194 1.213 65 H GLN 7 H GLN 7 1.421 -2.585 -1.913 66 HA GLN 7 HA GLN 7 3.231 -4.903 -2.308 67 1HB GLN 7 2HB GLN 7 1.938 -5.019 -4.301 68 2HB GLN 7 1HB GLN 7 1.908 -3.264 -4.475 69 1HG GLN 7 2HG GLN 7 4.322 -3.246 -4.921 70 2HG GLN 7 1HG GLN 7 4.388 -4.994 -4.699 71 1HE2 GLN 7 2HE2 GLN 7 3.250 -5.703 -7.961 72 2HE2 GLN 7 1HE2 GLN 7 3.813 -6.314 -6.480 73 H TRP 8 H TRP 8 4.762 -3.806 -0.957 74 HA TRP 8 HA TRP 8 5.516 -1.147 -0.867 75 1HB TRP 8 2HB TRP 8 6.948 -3.768 -0.658 76 2HB TRP 8 1HB TRP 8 7.896 -2.282 -0.592 77 HD1 TRP 8 HD1 TRP 8 5.819 -4.483 1.472 78 HE1 TRP 8 HE1 TRP 8 5.338 -3.416 3.759 79 HE3 TRP 8 HE3 TRP 8 7.354 0.257 0.554 80 HZ2 TRP 8 HZ2 TRP 8 5.585 -0.873 5.046 81 HZ3 TRP 8 HZ3 TRP 8 7.236 2.001 2.313 82 HH2 TRP 8 HH2 TRP 8 6.347 1.440 4.560 83 H ARG 9 H ARG 9 5.827 0.163 -2.672 84 HA ARG 9 HA ARG 9 6.883 -0.885 -5.188 85 1HB ARG 9 2HB ARG 9 5.953 1.742 -4.061 86 2HB ARG 9 1HB ARG 9 6.809 1.719 -5.602 87 1HG ARG 9 2HG ARG 9 4.958 -0.367 -5.807 88 2HG ARG 9 1HG ARG 9 4.070 0.932 -5.010 89 1HD ARG 9 2HD ARG 9 3.756 1.620 -7.194 90 2HD ARG 9 1HD ARG 9 5.348 2.361 -6.938 91 HE ARG 9 HE ARG 9 6.206 0.006 -7.749 92 1HH1 ARG 9 2HH1 ARG 9 3.117 -0.331 -8.420 93 2HH1 ARG 9 1HH1 ARG 9 3.202 -0.183 -10.144 94 1HH2 ARG 9 1HH2 ARG 9 6.440 1.058 -10.143 95 2HH2 ARG 9 2HH2 ARG 9 5.083 0.603 -11.120 96 H MET 10 H MET 10 8.667 0.883 -6.131 97 HA MET 10 HA MET 10 11.003 0.561 -4.316 98 1HB MET 10 2HB MET 10 10.947 1.418 -7.215 99 2HB MET 10 1HB MET 10 12.261 0.649 -6.335 100 1HG MET 10 2HG MET 10 10.924 -1.411 -6.113 101 2HG MET 10 1HG MET 10 9.601 -0.644 -6.991 102 1HE MET 10 3HE MET 10 10.928 -3.187 -7.256 103 2HE MET 10 2HE MET 10 11.223 -3.497 -8.965 104 3HE MET 10 1HE MET 10 12.582 -3.197 -7.884 105 H LYS 11 H LYS 11 12.559 2.423 -4.240 106 HA LYS 11 HA LYS 11 11.789 5.071 -5.104 107 1HB LYS 11 2HB LYS 11 10.422 4.017 -2.890 108 2HB LYS 11 1HB LYS 11 11.595 5.151 -2.222 109 1HG LYS 11 2HG LYS 11 10.786 6.772 -4.070 110 2HG LYS 11 1HG LYS 11 9.403 5.688 -4.220 111 1HD LYS 11 2HD LYS 11 9.117 5.931 -1.691 112 2HD LYS 11 1HD LYS 11 10.271 7.261 -1.789 113 1HE LYS 11 2HE LYS 11 8.449 7.778 -3.857 114 2HE LYS 11 1HE LYS 11 7.447 7.250 -2.490 115 1HZ LYS 11 3HZ LYS 11 9.087 8.727 -1.145 116 2HZ LYS 11 2HZ LYS 11 9.348 9.490 -2.640 117 3HZ LYS 11 1HZ LYS 11 7.790 9.449 -1.965 118 H LYS 12 H LYS 12 12.839 6.420 -2.818 119 HA LYS 12 HA LYS 12 15.564 6.659 -3.408 120 1HB LYS 12 2HB LYS 12 14.292 7.041 -0.689 121 2HB LYS 12 1HB LYS 12 15.667 7.918 -1.359 122 1HG LYS 12 2HG LYS 12 13.978 8.538 -3.277 123 2HG LYS 12 1HG LYS 12 12.758 8.143 -2.068 124 1HD LYS 12 2HD LYS 12 14.569 9.700 -0.654 125 2HD LYS 12 1HD LYS 12 14.514 10.477 -2.236 126 1HE LYS 12 2HE LYS 12 11.861 9.678 -1.221 127 2HE LYS 12 1HE LYS 12 12.669 10.921 -0.247 128 1HZ LYS 12 2HZ LYS 12 12.463 10.992 -3.209 129 2HZ LYS 12 1HZ LYS 12 11.428 11.843 -2.166 130 3HZ LYS 12 3HZ LYS 12 13.083 12.211 -2.202 131 H LEU 13 H LEU 13 16.940 6.448 -1.026 132 HA LEU 13 HA LEU 13 18.305 4.096 -1.042 133 1HB LEU 13 2HB LEU 13 18.551 4.525 1.492 134 2HB LEU 13 1HB LEU 13 18.992 5.835 0.398 135 HG LEU 13 HG LEU 13 16.163 5.941 1.008 136 1HD1 LEU 13 1HD1 LEU 13 17.694 4.987 3.153 137 2HD1 LEU 13 3HD1 LEU 13 17.513 6.713 3.465 138 3HD1 LEU 13 2HD1 LEU 13 16.085 5.701 3.249 139 1HD2 LEU 13 1HD2 LEU 13 18.139 7.676 0.314 140 2HD2 LEU 13 3HD2 LEU 13 16.612 8.185 1.036 141 3HD2 LEU 13 2HD2 LEU 13 18.043 7.986 2.047 142 H GLY 14 H GLY 14 16.909 2.292 -1.533 143 1HA GLY 14 2HA GLY 14 15.439 0.526 -1.028 144 2HA GLY 14 1HA GLY 14 16.310 0.542 0.500 145 H ALA 15 H ALA 15 14.227 3.163 -0.639 146 HA ALA 15 HA ALA 15 12.491 2.657 1.747 147 1HB ALA 15 1HB ALA 15 13.605 4.986 0.352 148 2HB ALA 15 3HB ALA 15 11.889 5.156 0.725 149 3HB ALA 15 2HB ALA 15 13.046 4.840 2.019 150 HA PRO 16 HA PRO 16 9.957 1.368 -1.868 151 1HB PRO 16 2HB PRO 16 8.617 -0.588 -0.457 152 2HB PRO 16 1HB PRO 16 10.190 -0.849 -1.245 153 1HG PRO 16 2HG PRO 16 9.593 -0.234 1.617 154 2HG PRO 16 1HG PRO 16 10.724 -1.415 0.932 155 1HD PRO 16 2HD PRO 16 11.559 0.971 1.876 156 2HD PRO 16 1HD PRO 16 12.330 0.183 0.478 157 H SER 17 H SER 17 7.431 1.090 -1.825 158 HA SER 17 HA SER 17 6.145 2.753 0.291 159 1HB SER 17 2HB SER 17 6.351 3.299 -2.670 160 2HB SER 17 1HB SER 17 5.008 3.944 -1.730 161 HG SER 17 HG SER 17 6.918 5.319 -1.898 162 H ILE 18 H ILE 18 4.925 0.916 0.956 163 HA ILE 18 HA ILE 18 3.660 -0.956 -0.770 164 HB ILE 18 HB ILE 18 4.024 -0.490 1.957 165 1HG1 ILE 18 2HG1 ILE 18 2.292 -2.614 0.662 166 2HG1 ILE 18 1HG1 ILE 18 4.053 -2.658 0.735 167 1HG2 ILE 18 2HG2 ILE 18 1.063 -0.508 1.318 168 2HG2 ILE 18 1HG2 ILE 18 1.742 -0.820 2.916 169 3HG2 ILE 18 3HG2 ILE 18 1.952 0.761 2.161 170 1HD1 ILE 18 2HD1 ILE 18 3.524 -2.232 3.342 171 2HD1 ILE 18 1HD1 ILE 18 2.052 -3.092 2.893 172 3HD1 ILE 18 3HD1 ILE 18 3.626 -3.850 2.648 173 H THR 19 H THR 19 2.191 -0.412 -2.319 174 HA THR 19 HA THR 19 0.271 1.818 -1.780 175 HB THR 19 HB THR 19 1.119 0.422 -4.341 176 HG1 THR 19 HG1 THR 19 1.740 3.067 -3.721 177 1HG2 THR 19 3HG2 THR 19 -0.683 2.768 -3.749 178 2HG2 THR 19 2HG2 THR 19 0.095 2.573 -5.320 179 3HG2 THR 19 1HG2 THR 19 -1.025 1.345 -4.732 180 H CYS 20 H CYS 20 -1.941 1.383 -2.938 181 HA CYS 20 HA CYS 20 -3.023 -1.103 -1.842 182 1HB CYS 20 2HB CYS 20 -4.188 1.086 -1.783 183 2HB CYS 20 1HB CYS 20 -4.245 1.097 -3.544 184 H VAL 21 H VAL 21 -3.119 -2.995 -2.965 185 HA VAL 21 HA VAL 21 -3.351 -2.901 -5.930 186 HB VAL 21 HB VAL 21 -1.096 -3.368 -5.886 187 1HG1 VAL 21 2HG1 VAL 21 -1.631 -4.121 -3.039 188 2HG1 VAL 21 1HG1 VAL 21 -0.139 -4.679 -3.794 189 3HG1 VAL 21 3HG1 VAL 21 -0.483 -2.953 -3.693 190 1HG2 VAL 21 3HG2 VAL 21 -2.242 -5.545 -6.534 191 2HG2 VAL 21 2HG2 VAL 21 -0.582 -5.702 -5.959 192 3HG2 VAL 21 1HG2 VAL 21 -1.927 -6.099 -4.890 193 H ARG 22 H ARG 22 -5.281 -3.371 -3.852 194 HA ARG 22 HA ARG 22 -6.397 -5.901 -4.835 195 1HB ARG 22 2HB ARG 22 -4.831 -5.729 -2.414 196 2HB ARG 22 1HB ARG 22 -6.490 -6.182 -2.018 197 1HG ARG 22 2HG ARG 22 -4.775 -7.539 -4.120 198 2HG ARG 22 1HG ARG 22 -5.077 -8.170 -2.502 199 1HD ARG 22 2HD ARG 22 -7.589 -7.988 -3.086 200 2HD ARG 22 1HD ARG 22 -7.048 -7.823 -4.769 201 HE ARG 22 HE ARG 22 -6.770 -10.237 -3.101 202 1HH1 ARG 22 2HH1 ARG 22 -5.403 -8.400 -5.663 203 2HH1 ARG 22 1HH1 ARG 22 -4.961 -9.785 -6.605 204 1HH2 ARG 22 1HH2 ARG 22 -6.373 -12.063 -4.405 205 2HH2 ARG 22 2HH2 ARG 22 -5.510 -11.858 -5.894 206 H ARG 23 H ARG 23 -8.237 -4.650 -5.441 207 HA ARG 23 HA ARG 23 -9.556 -2.865 -3.537 208 1HB ARG 23 2HB ARG 23 -10.396 -4.023 -6.216 209 2HB ARG 23 1HB ARG 23 -11.160 -2.656 -5.408 210 1HG ARG 23 2HG ARG 23 -9.219 -1.295 -5.646 211 2HG ARG 23 1HG ARG 23 -8.215 -2.678 -6.087 212 1HD ARG 23 2HD ARG 23 -10.402 -2.590 -7.929 213 2HD ARG 23 1HD ARG 23 -9.695 -0.963 -7.839 214 HE ARG 23 HE ARG 23 -8.357 -3.335 -8.874 215 1HH1 ARG 23 2HH1 ARG 23 -6.144 -3.154 -7.446 216 2HH1 ARG 23 1HH1 ARG 23 -5.311 -1.692 -7.855 217 1HH2 ARG 23 1HH2 ARG 23 -8.079 -0.214 -9.329 218 2HH2 ARG 23 2HH2 ARG 23 -6.406 -0.027 -8.921 219 H ALA 24 H ALA 24 -10.090 -4.289 -1.754 220 HA ALA 24 HA ALA 24 -11.977 -6.523 -2.349 221 1HB ALA 24 2HB ALA 24 -9.847 -6.688 -0.909 222 2HB ALA 24 1HB ALA 24 -10.729 -5.751 0.296 223 3HB ALA 24 3HB ALA 24 -11.328 -7.334 -0.201 224 H PHE 25 HN PHE 25 -14.041 -5.630 -2.516 225 HA PHE 25 HA PHE 25 -15.150 -3.356 -1.455 226 1HB PHE 25 2HB PHE 25 -16.441 -6.101 -1.500 227 2HB PHE 25 1HB PHE 25 -17.273 -4.551 -1.617 228 HD1 PHE 25 HD2 PHE 25 -15.830 -2.958 -3.467 229 HD2 PHE 25 HD1 PHE 25 -16.445 -7.208 -3.550 230 HE1 PHE 25 HE2 PHE 25 -15.493 -2.958 -5.924 231 HE2 PHE 25 HE1 PHE 25 -16.107 -7.209 -6.007 232 HZ PHE 25 HZ PHE 25 -15.631 -5.084 -7.193 No H/Q in entry = 232 Start of MODEL 13 1 1H PHE 1 1H PHE 1 -12.892 0.743 0.707 2 2H PHE 1 3H PHE 1 -13.590 1.235 -0.758 3 3H PHE 1 2H PHE 1 -13.652 -0.398 -0.296 4 HA PHE 1 HA PHE 1 -11.951 -0.311 -1.901 5 1HB PHE 1 2HB PHE 1 -11.899 2.149 -1.913 6 2HB PHE 1 1HB PHE 1 -11.096 2.151 -0.342 7 HD1 PHE 1 HD1 PHE 1 -10.493 -0.179 -3.186 8 HD2 PHE 1 HD2 PHE 1 -8.980 3.103 -0.864 9 HE1 PHE 1 HE1 PHE 1 -8.293 -0.399 -4.308 10 HE2 PHE 1 HE2 PHE 1 -6.780 2.883 -1.988 11 HZ PHE 1 HZ PHE 1 -6.436 1.132 -3.709 12 H LYS 2 H LYS 2 -12.216 -1.941 0.311 13 HA LYS 2 HA LYS 2 -9.895 -1.827 2.073 14 1HB LYS 2 2HB LYS 2 -12.195 -3.661 1.489 15 2HB LYS 2 1HB LYS 2 -10.841 -4.287 2.430 16 1HG LYS 2 2HG LYS 2 -12.490 -1.825 3.075 17 2HG LYS 2 1HG LYS 2 -12.513 -3.359 3.948 18 1HD LYS 2 2HD LYS 2 -9.874 -2.855 4.065 19 2HD LYS 2 1HD LYS 2 -10.467 -1.195 3.972 20 1HE LYS 2 2HE LYS 2 -10.421 -1.691 6.309 21 2HE LYS 2 1HE LYS 2 -12.123 -1.897 5.849 22 1HZ LYS 2 2HZ LYS 2 -10.211 -4.136 5.636 23 2HZ LYS 2 1HZ LYS 2 -10.989 -3.804 7.109 24 3HZ LYS 2 3HZ LYS 2 -11.905 -4.192 5.736 25 H CYS 3 H CYS 3 -7.963 -1.972 0.878 26 HA CYS 3 HA CYS 3 -7.455 -3.568 -1.406 27 1HB CYS 3 2HB CYS 3 -6.106 -1.756 0.060 28 2HB CYS 3 1HB CYS 3 -5.325 -3.224 0.644 29 H ARG 4 H ARG 4 -5.241 -5.134 -0.648 30 HA ARG 4 HA ARG 4 -6.270 -7.174 1.250 31 1HB ARG 4 2HB ARG 4 -7.319 -7.903 -0.736 32 2HB ARG 4 1HB ARG 4 -5.927 -7.471 -1.728 33 1HG ARG 4 2HG ARG 4 -5.224 -9.404 0.338 34 2HG ARG 4 1HG ARG 4 -6.493 -10.008 -0.729 35 1HD ARG 4 2HD ARG 4 -4.499 -8.660 -2.318 36 2HD ARG 4 1HD ARG 4 -3.719 -9.882 -1.295 37 HE ARG 4 HE ARG 4 -6.146 -10.547 -2.917 38 1HH1 ARG 4 1HH2 ARG 4 -5.725 -12.928 -1.776 39 2HH1 ARG 4 2HH2 ARG 4 -4.370 -13.683 -2.549 40 1HH2 ARG 4 2HH1 ARG 4 -3.186 -10.737 -3.942 41 2HH2 ARG 4 1HH1 ARG 4 -2.934 -12.442 -3.776 42 H ARG 5 H ARG 5 -3.641 -6.062 -0.874 43 HA ARG 5 HA ARG 5 -1.696 -7.151 1.080 44 1HB ARG 5 2HB ARG 5 -2.276 -8.952 -0.557 45 2HB ARG 5 1HB ARG 5 -1.684 -7.911 -1.852 46 1HG ARG 5 2HG ARG 5 0.279 -8.031 0.254 47 2HG ARG 5 1HG ARG 5 -0.164 -9.668 -0.232 48 1HD ARG 5 2HD ARG 5 0.121 -7.963 -2.568 49 2HD ARG 5 1HD ARG 5 1.605 -7.960 -1.593 50 HE ARG 5 HE ARG 5 0.678 -10.634 -1.691 51 1HH1 ARG 5 1HH1 ARG 5 1.914 -9.526 -5.241 52 2HH1 ARG 5 2HH1 ARG 5 0.724 -8.631 -4.355 53 1HH2 ARG 5 1HH2 ARG 5 2.710 -11.609 -2.586 54 2HH2 ARG 5 2HH2 ARG 5 3.038 -11.212 -4.239 55 H TRP 6 H TRP 6 -1.039 -4.944 1.413 56 HA TRP 6 HA TRP 6 -0.309 -3.157 -0.702 57 1HB TRP 6 2HB TRP 6 0.414 -3.385 2.233 58 2HB TRP 6 1HB TRP 6 0.778 -1.975 1.238 59 HD1 TRP 6 HD1 TRP 6 -2.166 -3.942 2.621 60 HE1 TRP 6 HE1 TRP 6 -4.257 -2.435 2.517 61 HE3 TRP 6 HE3 TRP 6 -0.221 -0.008 0.131 62 HZ2 TRP 6 HZ2 TRP 6 -4.996 0.156 1.501 63 HZ3 TRP 6 HZ3 TRP 6 -1.606 1.991 -0.410 64 HH2 TRP 6 HH2 TRP 6 -3.993 2.072 0.273 65 H GLN 7 H GLN 7 1.233 -4.014 -2.150 66 HA GLN 7 HA GLN 7 3.600 -5.447 -1.129 67 1HB GLN 7 2HB GLN 7 2.648 -6.332 -3.105 68 2HB GLN 7 1HB GLN 7 2.428 -4.734 -3.817 69 1HG GLN 7 2HG GLN 7 4.316 -5.879 -4.887 70 2HG GLN 7 1HG GLN 7 4.892 -4.484 -3.975 71 1HE2 GLN 7 2HE2 GLN 7 5.550 -8.186 -2.287 72 2HE2 GLN 7 1HE2 GLN 7 4.112 -7.920 -3.149 73 H TRP 8 H TRP 8 5.173 -4.116 -0.258 74 HA TRP 8 HA TRP 8 5.618 -1.404 -0.618 75 1HB TRP 8 2HB TRP 8 7.333 -3.783 -0.032 76 2HB TRP 8 1HB TRP 8 8.097 -2.202 -0.216 77 HD1 TRP 8 HD1 TRP 8 6.195 -4.260 2.173 78 HE1 TRP 8 HE1 TRP 8 5.605 -2.909 4.277 79 HE3 TRP 8 HE3 TRP 8 7.362 0.377 0.544 80 HZ2 TRP 8 HZ2 TRP 8 5.631 -0.182 5.157 81 HZ3 TRP 8 HZ3 TRP 8 7.078 2.359 2.012 82 HH2 TRP 8 HH2 TRP 8 6.211 2.083 4.319 83 H ARG 9 H ARG 9 5.631 -0.443 -2.640 84 HA ARG 9 HA ARG 9 6.844 -1.731 -4.969 85 1HB ARG 9 2HB ARG 9 5.644 0.982 -4.358 86 2HB ARG 9 1HB ARG 9 6.243 0.548 -5.957 87 1HG ARG 9 2HG ARG 9 4.707 -1.607 -5.504 88 2HG ARG 9 1HG ARG 9 3.839 -0.442 -4.504 89 1HD ARG 9 2HD ARG 9 2.826 0.256 -6.415 90 2HD ARG 9 1HD ARG 9 4.392 0.945 -6.884 91 HE ARG 9 HE ARG 9 4.122 -1.939 -7.388 92 1HH1 ARG 9 1HH2 ARG 9 5.999 -0.289 -8.953 93 2HH1 ARG 9 2HH2 ARG 9 5.152 -0.043 -10.444 94 1HH2 ARG 9 2HH1 ARG 9 2.066 -0.949 -9.149 95 2HH2 ARG 9 1HH1 ARG 9 2.926 -0.417 -10.555 96 H MET 10 H MET 10 8.391 -0.122 -6.283 97 HA MET 10 HA MET 10 10.751 0.280 -4.577 98 1HB MET 10 2HB MET 10 10.547 1.058 -7.470 99 2HB MET 10 1HB MET 10 11.901 0.337 -6.611 100 1HG MET 10 2HG MET 10 11.243 -1.624 -7.525 101 2HG MET 10 1HG MET 10 9.925 -1.584 -6.354 102 1HE MET 10 3HE MET 10 11.386 -0.635 -9.455 103 2HE MET 10 2HE MET 10 10.334 -1.537 -10.543 104 3HE MET 10 1HE MET 10 10.164 0.212 -10.415 105 H LYS 11 H LYS 11 11.833 2.331 -4.394 106 HA LYS 11 HA LYS 11 10.564 4.783 -5.400 107 1HB LYS 11 2HB LYS 11 9.478 3.659 -3.165 108 2HB LYS 11 1HB LYS 11 10.697 4.713 -2.447 109 1HG LYS 11 2HG LYS 11 8.714 6.038 -2.645 110 2HG LYS 11 1HG LYS 11 9.786 6.569 -3.940 111 1HD LYS 11 2HD LYS 11 8.499 5.592 -5.596 112 2HD LYS 11 1HD LYS 11 7.876 4.341 -4.519 113 1HE LYS 11 2HE LYS 11 6.754 6.428 -3.297 114 2HE LYS 11 1HE LYS 11 6.912 7.150 -4.910 115 1HZ LYS 11 3HZ LYS 11 5.843 4.419 -4.485 116 2HZ LYS 11 2HZ LYS 11 4.838 5.789 -4.516 117 3HZ LYS 11 1HZ LYS 11 5.751 5.369 -5.887 118 H LYS 12 H LYS 12 11.604 6.424 -3.328 119 HA LYS 12 HA LYS 12 14.245 6.983 -4.173 120 1HB LYS 12 2HB LYS 12 12.996 7.489 -1.465 121 2HB LYS 12 1HB LYS 12 14.248 8.453 -2.250 122 1HG LYS 12 2HG LYS 12 12.679 9.663 -3.310 123 2HG LYS 12 1HG LYS 12 12.033 8.199 -4.052 124 1HD LYS 12 2HD LYS 12 10.171 8.741 -2.840 125 2HD LYS 12 1HD LYS 12 11.044 7.926 -1.543 126 1HE LYS 12 2HE LYS 12 10.393 10.028 -0.609 127 2HE LYS 12 1HE LYS 12 12.095 10.255 -1.060 128 1HZ LYS 12 2HZ LYS 12 10.964 10.821 -3.363 129 2HZ LYS 12 1HZ LYS 12 9.680 11.281 -2.350 130 3HZ LYS 12 3HZ LYS 12 11.203 12.008 -2.172 131 H LEU 13 H LEU 13 15.315 7.145 -1.398 132 HA LEU 13 HA LEU 13 17.214 5.178 -1.293 133 1HB LEU 13 2HB LEU 13 15.962 7.047 0.488 134 2HB LEU 13 1HB LEU 13 16.275 5.553 1.371 135 HG LEU 13 HG LEU 13 18.525 6.167 -0.315 136 1HD1 LEU 13 3HD1 LEU 13 17.260 8.494 0.484 137 2HD1 LEU 13 2HD1 LEU 13 18.455 8.245 1.757 138 3HD1 LEU 13 1HD1 LEU 13 18.969 8.356 0.073 139 1HD2 LEU 13 3HD2 LEU 13 17.891 5.279 2.352 140 2HD2 LEU 13 2HD2 LEU 13 19.400 5.086 1.459 141 3HD2 LEU 13 1HD2 LEU 13 19.130 6.530 2.434 142 H GLY 14 H GLY 14 17.306 3.328 0.423 143 1HA GLY 14 2HA GLY 14 15.927 1.099 -0.260 144 2HA GLY 14 1HA GLY 14 16.380 1.380 1.419 145 H ALA 15 H ALA 15 14.594 3.725 1.668 146 HA ALA 15 HA ALA 15 12.277 2.539 2.736 147 1HB ALA 15 3HB ALA 15 12.891 5.258 1.562 148 2HB ALA 15 2HB ALA 15 11.345 4.911 2.336 149 3HB ALA 15 1HB ALA 15 12.840 4.794 3.263 150 HA PRO 16 HA PRO 16 10.509 1.420 -1.266 151 1HB PRO 16 2HB PRO 16 8.826 -0.501 -0.242 152 2HB PRO 16 1HB PRO 16 10.546 -0.785 -0.598 153 1HG PRO 16 2HG PRO 16 9.193 -0.345 1.997 154 2HG PRO 16 1HG PRO 16 10.620 -1.316 1.615 155 1HD PRO 16 2HD PRO 16 10.640 1.200 2.798 156 2HD PRO 16 1HD PRO 16 12.027 0.408 2.023 157 H SER 17 H SER 17 7.966 1.005 -1.750 158 HA SER 17 HA SER 17 6.358 2.994 -0.186 159 1HB SER 17 2HB SER 17 6.693 2.724 -3.190 160 2HB SER 17 1HB SER 17 5.508 3.775 -2.420 161 HG SER 17 HG SER 17 8.242 3.892 -1.735 162 H ILE 18 H ILE 18 5.065 1.352 0.783 163 HA ILE 18 HA ILE 18 3.930 -0.842 -0.759 164 HB ILE 18 HB ILE 18 4.467 -0.320 1.869 165 1HG1 ILE 18 2HG1 ILE 18 2.384 -2.285 0.883 166 2HG1 ILE 18 1HG1 ILE 18 4.121 -2.522 0.745 167 1HG2 ILE 18 1HG2 ILE 18 1.483 0.002 1.499 168 2HG2 ILE 18 3HG2 ILE 18 2.254 -0.370 3.041 169 3HG2 ILE 18 2HG2 ILE 18 2.595 1.159 2.231 170 1HD1 ILE 18 1HD1 ILE 18 3.802 -1.849 3.411 171 2HD1 ILE 18 3HD1 ILE 18 2.383 -2.842 3.079 172 3HD1 ILE 18 2HD1 ILE 18 3.998 -3.487 2.787 173 H THR 19 H THR 19 2.310 -0.553 -2.194 174 HA THR 19 HA THR 19 0.291 1.602 -1.668 175 HB THR 19 HB THR 19 1.135 0.303 -4.280 176 HG1 THR 19 HG1 THR 19 2.854 1.464 -3.800 177 1HG2 THR 19 1HG2 THR 19 -0.763 2.478 -3.497 178 2HG2 THR 19 3HG2 THR 19 0.111 2.636 -5.021 179 3HG2 THR 19 2HG2 THR 19 -0.930 1.240 -4.743 180 H CYS 20 H CYS 20 -1.870 0.963 -2.900 181 HA CYS 20 HA CYS 20 -2.762 -1.580 -1.760 182 1HB CYS 20 2HB CYS 20 -4.139 0.456 -1.767 183 2HB CYS 20 1HB CYS 20 -4.082 0.505 -3.530 184 H VAL 21 H VAL 21 -2.612 -3.518 -2.845 185 HA VAL 21 HA VAL 21 -2.368 -3.421 -5.820 186 HB VAL 21 HB VAL 21 -0.921 -5.276 -5.649 187 1HG1 VAL 21 2HG1 VAL 21 -0.612 -3.708 -3.075 188 2HG1 VAL 21 1HG1 VAL 21 0.590 -4.836 -3.698 189 3HG1 VAL 21 3HG1 VAL 21 0.186 -3.384 -4.615 190 1HG2 VAL 21 1HG2 VAL 21 -2.203 -5.785 -2.950 191 2HG2 VAL 21 3HG2 VAL 21 -2.365 -6.770 -4.403 192 3HG2 VAL 21 2HG2 VAL 21 -0.816 -6.684 -3.564 193 H ARG 22 H ARG 22 -4.801 -3.446 -4.129 194 HA ARG 22 HA ARG 22 -6.289 -5.468 -5.642 195 1HB ARG 22 2HB ARG 22 -5.164 -6.628 -3.667 196 2HB ARG 22 1HB ARG 22 -6.204 -5.660 -2.621 197 1HG ARG 22 2HG ARG 22 -7.786 -7.245 -2.884 198 2HG ARG 22 1HG ARG 22 -7.931 -6.714 -4.559 199 1HD ARG 22 2HD ARG 22 -5.731 -8.630 -3.822 200 2HD ARG 22 1HD ARG 22 -7.378 -9.240 -4.074 201 HE ARG 22 HE ARG 22 -5.631 -8.203 -6.151 202 1HH1 ARG 22 1HH2 ARG 22 -7.165 -6.467 -7.307 203 2HH1 ARG 22 2HH2 ARG 22 -8.606 -7.223 -7.899 204 1HH2 ARG 22 2HH1 ARG 22 -8.237 -10.063 -5.943 205 2HH2 ARG 22 1HH1 ARG 22 -9.213 -9.259 -7.127 206 H ARG 23 H ARG 23 -8.416 -4.764 -5.872 207 HA ARG 23 HA ARG 23 -9.215 -2.385 -4.258 208 1HB ARG 23 2HB ARG 23 -10.179 -3.492 -6.917 209 2HB ARG 23 1HB ARG 23 -10.686 -1.968 -6.199 210 1HG ARG 23 2HG ARG 23 -8.252 -1.271 -6.188 211 2HG ARG 23 1HG ARG 23 -7.915 -2.709 -7.152 212 1HD ARG 23 2HD ARG 23 -8.486 -1.544 -9.009 213 2HD ARG 23 1HD ARG 23 -10.134 -1.387 -8.367 214 HE ARG 23 HE ARG 23 -8.271 0.464 -7.110 215 1HH1 ARG 23 1HH2 ARG 23 -9.276 0.061 -10.294 216 2HH1 ARG 23 2HH2 ARG 23 -9.975 1.638 -10.455 217 1HH2 ARG 23 2HH1 ARG 23 -9.621 2.427 -7.097 218 2HH2 ARG 23 1HH1 ARG 23 -10.171 2.977 -8.644 219 H ALA 24 H ALA 24 -9.538 -4.683 -2.840 220 HA ALA 24 HA ALA 24 -12.174 -5.892 -3.313 221 1HB ALA 24 2HB ALA 24 -10.002 -6.926 -2.341 222 2HB ALA 24 1HB ALA 24 -10.451 -6.114 -0.843 223 3HB ALA 24 3HB ALA 24 -11.521 -7.329 -1.543 224 H PHE 25 HN PHE 25 -13.600 -4.039 -3.102 225 HA PHE 25 HA PHE 25 -13.739 -2.055 -1.210 226 1HB PHE 25 2HB PHE 25 -15.708 -3.764 -2.653 227 2HB PHE 25 1HB PHE 25 -16.339 -2.744 -1.360 228 HD1 PHE 25 HD2 PHE 25 -14.285 -2.675 -4.475 229 HD2 PHE 25 HD1 PHE 25 -16.630 -0.417 -1.673 230 HE1 PHE 25 HE2 PHE 25 -14.174 -0.701 -5.972 231 HE2 PHE 25 HE1 PHE 25 -16.519 1.557 -3.170 232 HZ PHE 25 HZ PHE 25 -15.291 1.415 -5.320 No H/Q in entry = 232 Start of MODEL 14 1 1H PHE 1 1H PHE 1 -9.943 2.340 1.984 2 2H PHE 1 3H PHE 1 -9.896 3.777 1.085 3 3H PHE 1 2H PHE 1 -11.216 2.721 0.924 4 HA PHE 1 HA PHE 1 -10.058 2.120 -0.941 5 1HB PHE 1 2HB PHE 1 -8.309 3.863 0.002 6 2HB PHE 1 1HB PHE 1 -7.429 2.413 0.483 7 HD1 PHE 1 HD1 PHE 1 -8.625 0.735 -1.900 8 HD2 PHE 1 HD2 PHE 1 -6.598 4.513 -1.640 9 HE1 PHE 1 HE1 PHE 1 -7.809 0.457 -4.225 10 HE2 PHE 1 HE2 PHE 1 -5.782 4.235 -3.966 11 HZ PHE 1 HZ PHE 1 -6.387 2.207 -5.259 12 H LYS 2 H LYS 2 -11.164 0.270 0.654 13 HA LYS 2 HA LYS 2 -9.712 -1.621 2.071 14 1HB LYS 2 2HB LYS 2 -11.913 -1.928 0.009 15 2HB LYS 2 1HB LYS 2 -11.401 -3.241 1.071 16 1HG LYS 2 2HG LYS 2 -11.982 -0.648 2.395 17 2HG LYS 2 1HG LYS 2 -13.371 -1.507 1.728 18 1HD LYS 2 2HD LYS 2 -12.717 -3.538 2.968 19 2HD LYS 2 1HD LYS 2 -11.328 -2.680 3.638 20 1HE LYS 2 2HE LYS 2 -14.018 -1.414 3.983 21 2HE LYS 2 1HE LYS 2 -13.624 -2.819 4.994 22 1HZ LYS 2 1HZ LYS 2 -11.442 -1.711 5.435 23 2HZ LYS 2 3HZ LYS 2 -12.060 -0.314 4.697 24 3HZ LYS 2 2HZ LYS 2 -12.784 -0.917 6.110 25 H CYS 3 H CYS 3 -8.093 -3.068 1.572 26 HA CYS 3 HA CYS 3 -7.496 -3.569 -1.328 27 1HB CYS 3 2HB CYS 3 -6.043 -1.968 0.283 28 2HB CYS 3 1HB CYS 3 -5.299 -3.515 0.676 29 H ARG 4 H ARG 4 -5.330 -5.288 -0.796 30 HA ARG 4 HA ARG 4 -6.392 -7.464 0.925 31 1HB ARG 4 2HB ARG 4 -7.522 -7.929 -1.107 32 2HB ARG 4 1HB ARG 4 -6.117 -7.497 -2.078 33 1HG ARG 4 2HG ARG 4 -5.464 -9.624 -0.216 34 2HG ARG 4 1HG ARG 4 -6.834 -10.074 -1.233 35 1HD ARG 4 2HD ARG 4 -5.206 -8.940 -3.101 36 2HD ARG 4 1HD ARG 4 -4.003 -9.625 -1.990 37 HE ARG 4 HE ARG 4 -6.046 -11.167 -3.484 38 1HH1 ARG 4 1HH2 ARG 4 -4.437 -11.228 -0.513 39 2HH1 ARG 4 2HH2 ARG 4 -3.807 -12.831 -0.700 40 1HH2 ARG 4 2HH1 ARG 4 -4.870 -13.151 -3.985 41 2HH2 ARG 4 1HH1 ARG 4 -4.051 -13.919 -2.666 42 H ARG 5 H ARG 5 -3.796 -6.283 -1.198 43 HA ARG 5 HA ARG 5 -1.822 -7.589 0.589 44 1HB ARG 5 2HB ARG 5 -2.414 -9.294 -1.061 45 2HB ARG 5 1HB ARG 5 -2.106 -8.158 -2.375 46 1HG ARG 5 2HG ARG 5 0.232 -8.071 -0.862 47 2HG ARG 5 1HG ARG 5 -0.215 -9.778 -0.853 48 1HD ARG 5 2HD ARG 5 0.194 -10.022 -3.092 49 2HD ARG 5 1HD ARG 5 -0.472 -8.423 -3.482 50 HE ARG 5 HE ARG 5 1.666 -7.453 -3.025 51 1HH1 ARG 5 1HH2 ARG 5 1.651 -9.993 -0.913 52 2HH1 ARG 5 2HH2 ARG 5 3.272 -10.521 -1.221 53 1HH2 ARG 5 2HH1 ARG 5 3.699 -8.470 -3.984 54 2HH2 ARG 5 1HH1 ARG 5 4.431 -9.659 -2.959 55 H TRP 6 H TRP 6 -1.154 -5.383 1.045 56 HA TRP 6 HA TRP 6 -0.450 -3.460 -0.929 57 1HB TRP 6 2HB TRP 6 0.437 -3.980 1.920 58 2HB TRP 6 1HB TRP 6 0.796 -2.494 1.037 59 HD1 TRP 6 HD1 TRP 6 -2.133 -4.483 2.427 60 HE1 TRP 6 HE1 TRP 6 -4.172 -2.908 2.572 61 HE3 TRP 6 HE3 TRP 6 -0.197 -0.412 0.147 62 HZ2 TRP 6 HZ2 TRP 6 -4.876 -0.222 1.815 63 HZ3 TRP 6 HZ3 TRP 6 -1.544 1.664 -0.145 64 HH2 TRP 6 HH2 TRP 6 -3.882 1.759 0.688 65 H GLN 7 H GLN 7 1.104 -3.885 -2.494 66 HA GLN 7 HA GLN 7 3.413 -5.622 -1.849 67 1HB GLN 7 2HB GLN 7 3.690 -5.619 -4.258 68 2HB GLN 7 1HB GLN 7 1.977 -5.830 -3.910 69 1HG GLN 7 2HG GLN 7 1.853 -3.239 -4.085 70 2HG GLN 7 1HG GLN 7 3.406 -3.374 -4.910 71 1HE2 GLN 7 2HE2 GLN 7 0.828 -3.597 -7.564 72 2HE2 GLN 7 1HE2 GLN 7 1.390 -2.410 -6.488 73 H TRP 8 H TRP 8 5.232 -4.617 -1.047 74 HA TRP 8 HA TRP 8 5.708 -1.837 -0.945 75 1HB TRP 8 2HB TRP 8 7.321 -4.346 -0.727 76 2HB TRP 8 1HB TRP 8 8.159 -2.792 -0.728 77 HD1 TRP 8 HD1 TRP 8 6.267 -5.063 1.451 78 HE1 TRP 8 HE1 TRP 8 5.775 -3.965 3.721 79 HE3 TRP 8 HE3 TRP 8 7.500 -0.294 0.352 80 HZ2 TRP 8 HZ2 TRP 8 5.899 -1.365 4.922 81 HZ3 TRP 8 HZ3 TRP 8 7.313 1.504 2.055 82 HH2 TRP 8 HH2 TRP 8 6.511 0.971 4.341 83 H ARG 9 H ARG 9 5.664 -0.651 -2.859 84 HA ARG 9 HA ARG 9 6.820 -1.666 -5.345 85 1HB ARG 9 2HB ARG 9 5.627 0.939 -4.375 86 2HB ARG 9 1HB ARG 9 6.259 0.759 -6.010 87 1HG ARG 9 2HG ARG 9 4.687 -1.500 -5.704 88 2HG ARG 9 1HG ARG 9 3.764 -0.256 -4.862 89 1HD ARG 9 2HD ARG 9 3.278 0.857 -6.797 90 2HD ARG 9 1HD ARG 9 4.906 0.602 -7.458 91 HE ARG 9 HE ARG 9 2.873 -1.597 -7.358 92 1HH1 ARG 9 1HH2 ARG 9 5.990 -1.283 -8.229 93 2HH1 ARG 9 2HH2 ARG 9 5.789 -1.618 -9.918 94 1HH2 ARG 9 2HH1 ARG 9 2.331 -1.385 -9.823 95 2HH2 ARG 9 1HH1 ARG 9 3.718 -1.676 -10.820 96 H MET 10 H MET 10 8.341 0.135 -6.478 97 HA MET 10 HA MET 10 10.775 0.218 -4.848 98 1HB MET 10 2HB MET 10 10.412 1.543 -7.522 99 2HB MET 10 1HB MET 10 11.817 0.693 -6.893 100 1HG MET 10 2HG MET 10 10.169 -1.380 -6.889 101 2HG MET 10 1HG MET 10 9.321 -0.429 -8.108 102 1HE MET 10 2HE MET 10 12.309 -1.782 -6.721 103 2HE MET 10 1HE MET 10 12.901 -2.837 -8.001 104 3HE MET 10 3HE MET 10 13.616 -1.237 -7.769 105 H LYS 11 H LYS 11 11.916 2.196 -4.360 106 HA LYS 11 HA LYS 11 10.550 4.781 -4.743 107 1HB LYS 11 2HB LYS 11 9.584 3.451 -2.723 108 2HB LYS 11 1HB LYS 11 11.112 3.842 -1.931 109 1HG LYS 11 2HG LYS 11 10.099 6.214 -3.188 110 2HG LYS 11 1HG LYS 11 8.819 5.505 -2.203 111 1HD LYS 11 2HD LYS 11 11.076 5.251 -0.603 112 2HD LYS 11 1HD LYS 11 11.286 6.829 -1.363 113 1HE LYS 11 2HE LYS 11 9.041 7.514 -0.622 114 2HE LYS 11 1HE LYS 11 8.786 5.917 0.110 115 1HZ LYS 11 3HZ LYS 11 10.932 6.325 1.334 116 2HZ LYS 11 2HZ LYS 11 10.825 7.946 0.833 117 3HZ LYS 11 1HZ LYS 11 9.619 7.278 1.828 118 H LYS 12 H LYS 12 11.914 6.534 -3.522 119 HA LYS 12 HA LYS 12 14.678 6.260 -4.339 120 1HB LYS 12 2HB LYS 12 13.574 8.310 -2.417 121 2HB LYS 12 1HB LYS 12 14.827 8.518 -3.638 122 1HG LYS 12 2HG LYS 12 13.239 9.271 -5.044 123 2HG LYS 12 1HG LYS 12 12.554 7.645 -5.050 124 1HD LYS 12 2HD LYS 12 10.722 8.849 -4.300 125 2HD LYS 12 1HD LYS 12 11.484 8.460 -2.757 126 1HE LYS 12 2HE LYS 12 11.018 10.818 -2.681 127 2HE LYS 12 1HE LYS 12 12.757 10.690 -3.013 128 1HZ LYS 12 2HZ LYS 12 10.792 10.711 -5.216 129 2HZ LYS 12 1HZ LYS 12 11.348 12.169 -4.546 130 3HZ LYS 12 3HZ LYS 12 12.446 11.093 -5.263 131 H LEU 13 H LEU 13 16.141 7.361 -2.297 132 HA LEU 13 HA LEU 13 16.932 5.201 -0.703 133 1HB LEU 13 2HB LEU 13 18.177 6.895 0.525 134 2HB LEU 13 1HB LEU 13 18.143 7.347 -1.180 135 HG LEU 13 HG LEU 13 15.823 8.378 0.251 136 1HD1 LEU 13 1HD1 LEU 13 18.587 9.228 1.173 137 2HD1 LEU 13 3HD1 LEU 13 17.090 10.076 1.558 138 3HD1 LEU 13 2HD1 LEU 13 17.356 8.441 2.162 139 1HD2 LEU 13 3HD2 LEU 13 17.863 9.207 -1.716 140 2HD2 LEU 13 2HD2 LEU 13 16.140 9.578 -1.659 141 3HD2 LEU 13 1HD2 LEU 13 17.276 10.512 -0.685 142 H GLY 14 H GLY 14 16.605 4.793 1.599 143 1HA GLY 14 2HA GLY 14 15.433 5.401 3.697 144 2HA GLY 14 1HA GLY 14 14.097 5.979 2.703 145 H ALA 15 H ALA 15 13.108 4.253 1.261 146 HA ALA 15 HA ALA 15 13.417 1.455 1.908 147 1HB ALA 15 2HB ALA 15 11.914 3.153 3.709 148 2HB ALA 15 1HB ALA 15 10.867 1.909 3.026 149 3HB ALA 15 3HB ALA 15 12.335 1.449 3.888 150 HA PRO 16 HA PRO 16 10.611 0.908 -1.428 151 1HB PRO 16 2HB PRO 16 8.917 -1.100 -0.587 152 2HB PRO 16 1HB PRO 16 10.617 -1.370 -1.036 153 1HG PRO 16 2HG PRO 16 9.379 -1.134 1.656 154 2HG PRO 16 1HG PRO 16 10.689 -2.186 1.104 155 1HD PRO 16 2HD PRO 16 11.078 0.097 2.555 156 2HD PRO 16 1HD PRO 16 12.287 -0.596 1.452 157 H SER 17 H SER 17 8.037 0.598 -1.866 158 HA SER 17 HA SER 17 6.530 2.409 -0.013 159 1HB SER 17 2HB SER 17 7.027 2.577 -2.977 160 2HB SER 17 1HB SER 17 5.563 3.275 -2.293 161 HG SER 17 HG SER 17 8.168 3.802 -1.305 162 H ILE 18 H ILE 18 5.229 0.683 0.791 163 HA ILE 18 HA ILE 18 4.002 -1.280 -0.974 164 HB ILE 18 HB ILE 18 4.627 -1.130 1.665 165 1HG1 ILE 18 2HG1 ILE 18 2.366 -2.831 0.598 166 2HG1 ILE 18 1HG1 ILE 18 4.061 -3.135 0.248 167 1HG2 ILE 18 3HG2 ILE 18 1.650 -0.628 1.488 168 2HG2 ILE 18 2HG2 ILE 18 2.489 -1.173 2.940 169 3HG2 ILE 18 1HG2 ILE 18 2.850 0.412 2.256 170 1HD1 ILE 18 2HD1 ILE 18 4.014 -2.807 3.010 171 2HD1 ILE 18 1HD1 ILE 18 2.541 -3.717 2.670 172 3HD1 ILE 18 3HD1 ILE 18 4.106 -4.346 2.154 173 H THR 19 H THR 19 2.350 -0.795 -2.313 174 HA THR 19 HA THR 19 0.423 1.356 -1.506 175 HB THR 19 HB THR 19 1.088 0.235 -4.249 176 HG1 THR 19 HG1 THR 19 1.890 2.751 -3.317 177 1HG2 THR 19 1HG2 THR 19 -0.607 2.494 -3.222 178 2HG2 THR 19 3HG2 THR 19 0.115 2.590 -4.828 179 3HG2 THR 19 2HG2 THR 19 -0.998 1.278 -4.438 180 H CYS 20 H CYS 20 -1.816 0.894 -2.665 181 HA CYS 20 HA CYS 20 -2.753 -1.700 -1.687 182 1HB CYS 20 2HB CYS 20 -4.039 0.384 -1.457 183 2HB CYS 20 1HB CYS 20 -4.077 0.569 -3.210 184 H VAL 21 H VAL 21 -2.760 -3.546 -2.932 185 HA VAL 21 HA VAL 21 -2.639 -3.213 -5.898 186 HB VAL 21 HB VAL 21 -1.293 -5.151 -5.944 187 1HG1 VAL 21 1HG1 VAL 21 -0.785 -3.840 -3.257 188 2HG1 VAL 21 3HG1 VAL 21 0.337 -4.939 -4.059 189 3HG1 VAL 21 2HG1 VAL 21 -0.060 -3.389 -4.801 190 1HG2 VAL 21 2HG2 VAL 21 -2.506 -5.812 -3.244 191 2HG2 VAL 21 1HG2 VAL 21 -2.767 -6.667 -4.765 192 3HG2 VAL 21 3HG2 VAL 21 -1.191 -6.731 -3.976 193 H ARG 22 H ARG 22 -5.004 -3.260 -4.103 194 HA ARG 22 HA ARG 22 -6.650 -5.080 -5.709 195 1HB ARG 22 2HB ARG 22 -5.549 -6.496 -3.941 196 2HB ARG 22 1HB ARG 22 -6.366 -5.518 -2.721 197 1HG ARG 22 2HG ARG 22 -8.013 -7.079 -2.918 198 2HG ARG 22 1HG ARG 22 -8.460 -6.154 -4.352 199 1HD ARG 22 2HD ARG 22 -7.167 -7.639 -5.786 200 2HD ARG 22 1HD ARG 22 -6.538 -8.510 -4.372 201 HE ARG 22 HE ARG 22 -8.788 -9.354 -3.947 202 1HH1 ARG 22 2HH1 ARG 22 -10.390 -7.117 -5.092 203 2HH1 ARG 22 1HH1 ARG 22 -10.989 -7.803 -6.565 204 1HH2 ARG 22 1HH2 ARG 22 -8.699 -10.407 -6.591 205 2HH2 ARG 22 2HH2 ARG 22 -10.032 -9.667 -7.414 206 H ARG 23 H ARG 23 -8.763 -4.287 -5.769 207 HA ARG 23 HA ARG 23 -9.384 -2.026 -3.920 208 1HB ARG 23 2HB ARG 23 -10.466 -2.797 -6.652 209 2HB ARG 23 1HB ARG 23 -10.862 -1.328 -5.770 210 1HG ARG 23 2HG ARG 23 -8.381 -0.794 -5.751 211 2HG ARG 23 1HG ARG 23 -8.171 -2.128 -6.885 212 1HD ARG 23 2HD ARG 23 -10.316 -0.211 -7.607 213 2HD ARG 23 1HD ARG 23 -8.663 0.431 -7.683 214 HE ARG 23 HE ARG 23 -9.585 -2.016 -9.137 215 1HH1 ARG 23 1HH2 ARG 23 -6.819 -0.365 -8.187 216 2HH1 ARG 23 2HH2 ARG 23 -6.132 -0.246 -9.772 217 1HH2 ARG 23 2HH1 ARG 23 -8.958 -1.461 -11.374 218 2HH2 ARG 23 1HH1 ARG 23 -7.344 -0.866 -11.577 219 H ALA 24 H ALA 24 -9.802 -4.444 -2.743 220 HA ALA 24 HA ALA 24 -12.484 -5.496 -3.279 221 1HB ALA 24 3HB ALA 24 -10.430 -5.919 -1.084 222 2HB ALA 24 2HB ALA 24 -11.905 -6.871 -1.255 223 3HB ALA 24 1HB ALA 24 -10.667 -6.929 -2.510 224 H PHE 25 HN PHE 25 -13.526 -3.275 -2.968 225 HA PHE 25 HA PHE 25 -13.620 -1.682 -0.735 226 1HB PHE 25 2HB PHE 25 -15.883 -1.179 -1.414 227 2HB PHE 25 1HB PHE 25 -14.982 -1.587 -2.875 228 HD1 PHE 25 HD1 PHE 25 -17.485 -2.779 -0.431 229 HD2 PHE 25 HD2 PHE 25 -15.412 -3.638 -4.094 230 HE1 PHE 25 HE1 PHE 25 -19.081 -4.618 -0.904 231 HE2 PHE 25 HE2 PHE 25 -17.007 -5.476 -4.567 232 HZ PHE 25 HZ PHE 25 -18.842 -5.967 -2.972 No H/Q in entry = 232 Start of MODEL 15 1 1H PHE 1 1H PHE 1 -10.917 2.152 2.532 2 2H PHE 1 3H PHE 1 -9.483 3.055 2.460 3 3H PHE 1 2H PHE 1 -10.704 3.307 1.305 4 HA PHE 1 HA PHE 1 -10.262 1.332 0.189 5 1HB PHE 1 2HB PHE 1 -8.138 3.113 1.027 6 2HB PHE 1 1HB PHE 1 -7.490 1.501 0.715 7 HD1 PHE 1 HD2 PHE 1 -9.426 4.308 -0.751 8 HD2 PHE 1 HD1 PHE 1 -7.418 0.587 -1.502 9 HE1 PHE 1 HE2 PHE 1 -9.592 4.711 -3.192 10 HE2 PHE 1 HE1 PHE 1 -7.583 0.989 -3.943 11 HZ PHE 1 HZ PHE 1 -8.671 3.052 -4.788 12 H LYS 2 H LYS 2 -10.896 -0.653 1.058 13 HA LYS 2 HA LYS 2 -9.348 -1.789 3.333 14 1HB LYS 2 2HB LYS 2 -11.979 -2.312 1.966 15 2HB LYS 2 1HB LYS 2 -11.269 -3.547 3.006 16 1HG LYS 2 2HG LYS 2 -12.520 -2.369 4.563 17 2HG LYS 2 1HG LYS 2 -10.986 -1.506 4.676 18 1HD LYS 2 2HD LYS 2 -11.830 0.141 3.001 19 2HD LYS 2 1HD LYS 2 -13.387 -0.687 3.015 20 1HE LYS 2 2HE LYS 2 -13.695 1.062 4.582 21 2HE LYS 2 1HE LYS 2 -13.269 -0.318 5.614 22 1HZ LYS 2 1HZ LYS 2 -11.071 1.211 4.455 23 2HZ LYS 2 3HZ LYS 2 -11.938 1.960 5.706 24 3HZ LYS 2 2HZ LYS 2 -11.187 0.460 5.975 25 H CYS 3 H CYS 3 -7.590 -1.835 1.379 26 HA CYS 3 HA CYS 3 -7.706 -3.767 -0.684 27 1HB CYS 3 2HB CYS 3 -5.931 -1.956 0.184 28 2HB CYS 3 1HB CYS 3 -5.180 -3.395 0.861 29 H ARG 4 H ARG 4 -5.636 -5.541 -0.233 30 HA ARG 4 HA ARG 4 -6.403 -7.163 2.141 31 1HB ARG 4 2HB ARG 4 -6.814 -9.089 0.692 32 2HB ARG 4 1HB ARG 4 -7.833 -7.741 0.188 33 1HG ARG 4 2HG ARG 4 -6.982 -8.320 -1.870 34 2HG ARG 4 1HG ARG 4 -5.710 -7.217 -1.349 35 1HD ARG 4 2HD ARG 4 -4.443 -9.082 -1.974 36 2HD ARG 4 1HD ARG 4 -4.708 -9.431 -0.254 37 HE ARG 4 HE ARG 4 -5.772 -10.993 -2.391 38 1HH1 ARG 4 2HH1 ARG 4 -8.395 -10.253 -2.014 39 2HH1 ARG 4 1HH1 ARG 4 -8.929 -11.011 -0.550 40 1HH2 ARG 4 1HH2 ARG 4 -5.721 -11.633 0.610 41 2HH2 ARG 4 2HH2 ARG 4 -7.415 -11.792 0.935 42 H ARG 5 H ARG 5 -4.156 -6.606 -0.548 43 HA ARG 5 HA ARG 5 -1.976 -7.757 1.122 44 1HB ARG 5 2HB ARG 5 -2.847 -9.574 -0.280 45 2HB ARG 5 1HB ARG 5 -2.668 -8.569 -1.718 46 1HG ARG 5 2HG ARG 5 -0.274 -8.535 -1.495 47 2HG ARG 5 1HG ARG 5 -0.355 -9.286 0.099 48 1HD ARG 5 2HD ARG 5 -1.770 -10.999 -1.681 49 2HD ARG 5 1HD ARG 5 -0.229 -10.588 -2.460 50 HE ARG 5 HE ARG 5 0.459 -11.070 0.187 51 1HH1 ARG 5 2HH1 ARG 5 -1.973 -12.846 -1.257 52 2HH1 ARG 5 1HH1 ARG 5 -1.167 -14.376 -1.160 53 1HH2 ARG 5 1HH2 ARG 5 1.853 -13.018 -0.130 54 2HH2 ARG 5 2HH2 ARG 5 0.999 -14.473 -0.523 55 H TRP 6 H TRP 6 -1.009 -5.683 1.290 56 HA TRP 6 HA TRP 6 -0.650 -3.886 -0.905 57 1HB TRP 6 2HB TRP 6 0.724 -4.250 1.771 58 2HB TRP 6 1HB TRP 6 0.907 -2.829 0.738 59 HD1 TRP 6 HD1 TRP 6 -1.841 -4.762 2.613 60 HE1 TRP 6 HE1 TRP 6 -3.761 -3.121 3.105 61 HE3 TRP 6 HE3 TRP 6 -0.075 -0.678 0.227 62 HZ2 TRP 6 HZ2 TRP 6 -4.451 -0.387 2.559 63 HZ3 TRP 6 HZ3 TRP 6 -1.357 1.459 0.210 64 HH2 TRP 6 HH2 TRP 6 -3.544 1.605 1.379 65 H GLN 7 H GLN 7 1.642 -3.256 -1.641 66 HA GLN 7 HA GLN 7 3.570 -5.520 -1.666 67 1HB GLN 7 2HB GLN 7 2.381 -6.062 -3.605 68 2HB GLN 7 1HB GLN 7 2.015 -4.379 -3.975 69 1HG GLN 7 2HG GLN 7 4.023 -4.037 -5.036 70 2HG GLN 7 1HG GLN 7 4.894 -5.136 -3.965 71 1HE2 GLN 7 2HE2 GLN 7 4.885 -7.537 -6.542 72 2HE2 GLN 7 1HE2 GLN 7 5.790 -6.650 -5.412 73 H TRP 8 H TRP 8 5.016 -4.144 -0.490 74 HA TRP 8 HA TRP 8 5.669 -1.502 -0.715 75 1HB TRP 8 2HB TRP 8 7.217 -4.020 -0.314 76 2HB TRP 8 1HB TRP 8 8.128 -2.521 -0.492 77 HD1 TRP 8 HD1 TRP 8 6.261 -4.493 1.962 78 HE1 TRP 8 HE1 TRP 8 5.888 -3.163 4.130 79 HE3 TRP 8 HE3 TRP 8 7.577 0.139 0.369 80 HZ2 TRP 8 HZ2 TRP 8 6.128 -0.472 5.073 81 HZ3 TRP 8 HZ3 TRP 8 7.508 2.082 1.907 82 HH2 TRP 8 HH2 TRP 8 6.781 1.781 4.260 83 H ARG 9 H ARG 9 5.405 -0.625 -2.848 84 HA ARG 9 HA ARG 9 6.830 -1.737 -5.144 85 1HB ARG 9 2HB ARG 9 5.068 0.595 -4.487 86 2HB ARG 9 1HB ARG 9 6.020 0.667 -5.970 87 1HG ARG 9 2HG ARG 9 5.018 -1.333 -6.821 88 2HG ARG 9 1HG ARG 9 4.281 -1.706 -5.262 89 1HD ARG 9 2HD ARG 9 2.712 -0.674 -7.013 90 2HD ARG 9 1HD ARG 9 2.759 0.164 -5.449 91 HE ARG 9 HE ARG 9 4.356 1.044 -7.827 92 1HH1 ARG 9 2HH1 ARG 9 5.572 2.842 -6.555 93 2HH1 ARG 9 1HH1 ARG 9 4.493 4.009 -5.867 94 1HH2 ARG 9 1HH2 ARG 9 1.681 2.012 -6.223 95 2HH2 ARG 9 2HH2 ARG 9 2.290 3.539 -5.679 96 H MET 10 H MET 10 8.007 0.365 -6.398 97 HA MET 10 HA MET 10 10.412 0.807 -4.779 98 1HB MET 10 2HB MET 10 9.887 2.083 -7.442 99 2HB MET 10 1HB MET 10 11.377 1.387 -6.821 100 1HG MET 10 2HG MET 10 9.678 -0.790 -6.848 101 2HG MET 10 1HG MET 10 9.194 0.093 -8.296 102 1HE MET 10 2HE MET 10 11.721 -1.149 -6.107 103 2HE MET 10 1HE MET 10 12.535 -2.344 -7.113 104 3HE MET 10 3HE MET 10 13.264 -0.753 -6.858 105 H LYS 11 H LYS 11 11.231 2.887 -4.228 106 HA LYS 11 HA LYS 11 9.459 5.251 -4.561 107 1HB LYS 11 2HB LYS 11 9.208 3.662 -2.365 108 2HB LYS 11 1HB LYS 11 10.457 4.780 -1.814 109 1HG LYS 11 2HG LYS 11 8.143 5.578 -1.300 110 2HG LYS 11 1HG LYS 11 9.041 6.692 -2.331 111 1HD LYS 11 2HD LYS 11 7.578 4.655 -3.850 112 2HD LYS 11 1HD LYS 11 6.524 5.686 -2.882 113 1HE LYS 11 2HE LYS 11 6.884 7.477 -4.233 114 2HE LYS 11 1HE LYS 11 8.636 7.192 -4.266 115 1HZ LYS 11 2HZ LYS 11 7.931 5.117 -5.642 116 2HZ LYS 11 1HZ LYS 11 6.537 6.033 -5.967 117 3HZ LYS 11 3HZ LYS 11 8.063 6.630 -6.404 118 H LYS 12 H LYS 12 10.904 6.673 -2.502 119 HA LYS 12 HA LYS 12 12.982 7.883 -3.960 120 1HB LYS 12 2HB LYS 12 12.948 7.575 -0.954 121 2HB LYS 12 1HB LYS 12 13.538 8.944 -1.894 122 1HG LYS 12 2HG LYS 12 11.503 9.886 -1.742 123 2HG LYS 12 1HG LYS 12 10.843 8.540 -2.673 124 1HD LYS 12 2HD LYS 12 9.852 7.658 -0.850 125 2HD LYS 12 1HD LYS 12 11.337 7.780 0.093 126 1HE LYS 12 2HE LYS 12 10.554 10.426 -0.109 127 2HE LYS 12 1HE LYS 12 9.009 9.570 0.066 128 1HZ LYS 12 1HZ LYS 12 10.185 8.240 1.857 129 2HZ LYS 12 3HZ LYS 12 11.382 9.441 1.831 130 3HZ LYS 12 2HZ LYS 12 9.785 9.844 2.246 131 H LEU 13 H LEU 13 15.262 7.890 -2.434 132 HA LEU 13 HA LEU 13 16.760 5.709 -3.420 133 1HB LEU 13 2HB LEU 13 18.511 6.643 -1.951 134 2HB LEU 13 1HB LEU 13 17.625 7.929 -2.771 135 HG LEU 13 HG LEU 13 16.198 7.366 -0.390 136 1HD1 LEU 13 1HD1 LEU 13 18.836 6.559 -0.026 137 2HD1 LEU 13 3HD1 LEU 13 18.816 8.202 0.612 138 3HD1 LEU 13 2HD1 LEU 13 17.705 6.993 1.255 139 1HD2 LEU 13 1HD2 LEU 13 16.595 9.540 -1.705 140 2HD2 LEU 13 3HD2 LEU 13 16.594 9.672 0.054 141 3HD2 LEU 13 2HD2 LEU 13 18.121 9.658 -0.828 142 H GLY 14 H GLY 14 16.995 3.643 -2.673 143 1HA GLY 14 2HA GLY 14 16.609 1.755 -1.314 144 2HA GLY 14 1HA GLY 14 17.379 2.757 -0.086 145 H ALA 15 H ALA 15 14.206 2.958 -1.704 146 HA ALA 15 HA ALA 15 12.854 2.465 0.885 147 1HB ALA 15 3HB ALA 15 13.228 5.086 -0.457 148 2HB ALA 15 2HB ALA 15 11.604 4.765 0.152 149 3HB ALA 15 1HB ALA 15 12.983 4.726 1.251 150 HA PRO 16 HA PRO 16 10.119 0.917 -2.295 151 1HB PRO 16 2HB PRO 16 8.766 -0.812 -0.652 152 2HB PRO 16 1HB PRO 16 10.383 -1.152 -1.300 153 1HG PRO 16 2HG PRO 16 9.579 -0.427 1.424 154 2HG PRO 16 1HG PRO 16 11.029 -1.264 0.858 155 1HD PRO 16 2HD PRO 16 10.774 1.476 1.618 156 2HD PRO 16 1HD PRO 16 12.215 0.644 0.996 157 H SER 17 H SER 17 7.510 0.441 -2.035 158 HA SER 17 HA SER 17 6.247 2.544 -0.350 159 1HB SER 17 2HB SER 17 6.996 3.116 -2.888 160 2HB SER 17 1HB SER 17 5.411 2.415 -3.203 161 HG SER 17 HG SER 17 5.992 4.508 -1.368 162 H ILE 18 H ILE 18 5.170 0.812 0.775 163 HA ILE 18 HA ILE 18 3.818 -1.353 -0.520 164 HB ILE 18 HB ILE 18 4.462 -0.528 2.055 165 1HG1 ILE 18 2HG1 ILE 18 2.600 -2.773 1.234 166 2HG1 ILE 18 1HG1 ILE 18 4.359 -2.840 1.172 167 1HG2 ILE 18 1HG2 ILE 18 1.455 -0.506 1.712 168 2HG2 ILE 18 3HG2 ILE 18 2.249 -0.749 3.267 169 3HG2 ILE 18 2HG2 ILE 18 2.466 0.767 2.395 170 1HD1 ILE 18 3HD1 ILE 18 4.083 -2.074 3.725 171 2HD1 ILE 18 2HD1 ILE 18 2.538 -2.903 3.533 172 3HD1 ILE 18 1HD1 ILE 18 4.047 -3.774 3.255 173 H THR 19 H THR 19 2.166 -1.079 -1.941 174 HA THR 19 HA THR 19 0.136 1.058 -1.370 175 HB THR 19 HB THR 19 0.962 -0.120 -4.041 176 HG1 THR 19 HG1 THR 19 1.858 2.235 -3.998 177 1HG2 THR 19 3HG2 THR 19 -0.842 2.095 -3.132 178 2HG2 THR 19 2HG2 THR 19 -0.020 2.236 -4.686 179 3HG2 THR 19 1HG2 THR 19 -1.109 0.882 -4.383 180 H CYS 20 H CYS 20 -2.024 0.442 -2.560 181 HA CYS 20 HA CYS 20 -2.849 -2.186 -1.573 182 1HB CYS 20 2HB CYS 20 -4.315 -0.266 -1.386 183 2HB CYS 20 1HB CYS 20 -4.195 0.053 -3.117 184 H VAL 21 H VAL 21 -2.647 -4.038 -2.785 185 HA VAL 21 HA VAL 21 -2.479 -3.733 -5.748 186 HB VAL 21 HB VAL 21 -0.847 -5.382 -5.739 187 1HG1 VAL 21 2HG1 VAL 21 -0.807 -4.339 -2.895 188 2HG1 VAL 21 1HG1 VAL 21 0.475 -5.330 -3.581 189 3HG1 VAL 21 3HG1 VAL 21 0.123 -3.747 -4.271 190 1HG2 VAL 21 2HG2 VAL 21 -2.555 -6.584 -3.611 191 2HG2 VAL 21 1HG2 VAL 21 -1.842 -7.334 -5.040 192 3HG2 VAL 21 3HG2 VAL 21 -0.847 -7.024 -3.618 193 H ARG 22 H ARG 22 -4.838 -3.994 -3.956 194 HA ARG 22 HA ARG 22 -6.331 -5.924 -5.580 195 1HB ARG 22 2HB ARG 22 -5.031 -6.759 -3.236 196 2HB ARG 22 1HB ARG 22 -6.722 -6.565 -2.773 197 1HG ARG 22 2HG ARG 22 -6.295 -8.838 -3.610 198 2HG ARG 22 1HG ARG 22 -7.409 -7.979 -4.672 199 1HD ARG 22 2HD ARG 22 -5.634 -7.517 -6.265 200 2HD ARG 22 1HD ARG 22 -4.415 -8.181 -5.158 201 HE ARG 22 HE ARG 22 -6.670 -9.908 -6.082 202 1HH1 ARG 22 1HH2 ARG 22 -3.924 -10.290 -4.434 203 2HH1 ARG 22 2HH2 ARG 22 -3.117 -11.341 -5.550 204 1HH2 ARG 22 2HH1 ARG 22 -5.375 -10.781 -8.121 205 2HH2 ARG 22 1HH1 ARG 22 -3.939 -11.618 -7.637 206 H ARG 23 H ARG 23 -7.604 -3.973 -6.017 207 HA ARG 23 HA ARG 23 -8.830 -2.506 -3.803 208 1HB ARG 23 2HB ARG 23 -9.224 -2.561 -6.813 209 2HB ARG 23 1HB ARG 23 -10.003 -1.398 -5.743 210 1HG ARG 23 2HG ARG 23 -7.781 -0.640 -4.957 211 2HG ARG 23 1HG ARG 23 -7.013 -1.781 -6.062 212 1HD ARG 23 2HD ARG 23 -8.704 -0.463 -7.771 213 2HD ARG 23 1HD ARG 23 -8.258 0.835 -6.645 214 HE ARG 23 HE ARG 23 -5.995 -0.819 -7.493 215 1HH1 ARG 23 1HH2 ARG 23 -5.861 2.096 -6.725 216 2HH1 ARG 23 2HH2 ARG 23 -5.594 2.852 -8.260 217 1HH2 ARG 23 2HH1 ARG 23 -6.564 0.075 -10.095 218 2HH2 ARG 23 1HH1 ARG 23 -5.993 1.708 -10.168 219 H ALA 24 H ALA 24 -9.568 -4.962 -3.164 220 HA ALA 24 HA ALA 24 -11.884 -6.055 -4.478 221 1HB ALA 24 1HB ALA 24 -10.103 -6.757 -2.486 222 2HB ALA 24 3HB ALA 24 -11.595 -6.495 -1.581 223 3HB ALA 24 2HB ALA 24 -11.558 -7.665 -2.899 224 H PHE 25 HN PHE 25 -13.404 -4.311 -4.767 225 HA PHE 25 HA PHE 25 -14.303 -2.366 -3.051 226 1HB PHE 25 2HB PHE 25 -15.525 -4.135 -5.106 227 2HB PHE 25 1HB PHE 25 -16.645 -3.213 -4.102 228 HD1 PHE 25 HD2 PHE 25 -16.007 -0.667 -3.752 229 HD2 PHE 25 HD1 PHE 25 -14.613 -3.113 -6.997 230 HE1 PHE 25 HE2 PHE 25 -15.525 1.371 -5.082 231 HE2 PHE 25 HE1 PHE 25 -14.131 -1.075 -8.326 232 HZ PHE 25 HZ PHE 25 -14.588 1.166 -7.368 No H/Q in entry = 232 Start of MODEL 16 1 1H PHE 1 2H PHE 1 -9.164 3.322 0.707 2 2H PHE 1 1H PHE 1 -10.514 4.078 0.008 3 3H PHE 1 3H PHE 1 -10.569 3.579 1.628 4 HA PHE 1 HA PHE 1 -11.790 1.961 0.425 5 1HB PHE 1 2HB PHE 1 -10.583 0.928 -1.586 6 2HB PHE 1 1HB PHE 1 -11.092 2.605 -1.777 7 HD1 PHE 1 HD1 PHE 1 -8.207 0.376 -1.153 8 HD2 PHE 1 HD2 PHE 1 -9.486 4.409 -1.892 9 HE1 PHE 1 HE1 PHE 1 -5.856 1.045 -1.568 10 HE2 PHE 1 HE2 PHE 1 -7.135 5.078 -2.308 11 HZ PHE 1 HZ PHE 1 -5.320 3.396 -2.146 12 H LYS 2 H LYS 2 -11.206 -0.487 0.258 13 HA LYS 2 HA LYS 2 -9.109 -1.080 2.313 14 1HB LYS 2 2HB LYS 2 -11.861 -1.844 1.854 15 2HB LYS 2 1HB LYS 2 -10.838 -3.281 1.899 16 1HG LYS 2 2HG LYS 2 -10.154 -2.896 4.086 17 2HG LYS 2 1HG LYS 2 -10.442 -1.160 3.979 18 1HD LYS 2 2HD LYS 2 -12.481 -1.440 4.882 19 2HD LYS 2 1HD LYS 2 -12.932 -2.487 3.535 20 1HE LYS 2 2HE LYS 2 -11.232 -3.627 5.737 21 2HE LYS 2 1HE LYS 2 -12.981 -3.453 5.992 22 1HZ LYS 2 1HZ LYS 2 -12.964 -4.394 3.522 23 2HZ LYS 2 3HZ LYS 2 -11.545 -5.131 4.087 24 3HZ LYS 2 2HZ LYS 2 -13.020 -5.411 4.881 25 H CYS 3 H CYS 3 -7.256 -1.811 1.327 26 HA CYS 3 HA CYS 3 -7.350 -3.163 -1.291 27 1HB CYS 3 2HB CYS 3 -5.628 -1.461 -0.125 28 2HB CYS 3 1HB CYS 3 -4.880 -2.981 0.359 29 H ARG 4 H ARG 4 -5.176 -4.905 -0.900 30 HA ARG 4 HA ARG 4 -5.965 -6.833 1.202 31 1HB ARG 4 2HB ARG 4 -7.495 -7.514 -0.439 32 2HB ARG 4 1HB ARG 4 -6.393 -7.128 -1.758 33 1HG ARG 4 2HG ARG 4 -5.661 -9.282 0.207 34 2HG ARG 4 1HG ARG 4 -6.784 -9.640 -1.108 35 1HD ARG 4 2HD ARG 4 -4.873 -8.371 -2.531 36 2HD ARG 4 1HD ARG 4 -3.867 -9.039 -1.230 37 HE ARG 4 HE ARG 4 -4.972 -10.602 -3.315 38 1HH1 ARG 4 1HH2 ARG 4 -6.991 -11.729 -1.750 39 2HH1 ARG 4 2HH2 ARG 4 -6.215 -12.893 -0.729 40 1HH2 ARG 4 2HH1 ARG 4 -3.041 -11.574 -1.188 41 2HH2 ARG 4 1HH1 ARG 4 -3.979 -12.805 -0.411 42 H ARG 5 H ARG 5 -3.800 -6.001 -1.491 43 HA ARG 5 HA ARG 5 -1.649 -7.541 -0.086 44 1HB ARG 5 2HB ARG 5 -2.918 -8.031 -2.625 45 2HB ARG 5 1HB ARG 5 -1.210 -7.670 -2.880 46 1HG ARG 5 2HG ARG 5 -2.023 -9.573 -0.700 47 2HG ARG 5 1HG ARG 5 -1.931 -10.138 -2.368 48 1HD ARG 5 2HD ARG 5 0.366 -9.943 -2.447 49 2HD ARG 5 1HD ARG 5 0.385 -8.545 -1.354 50 HE ARG 5 HE ARG 5 0.756 -10.127 0.354 51 1HH1 ARG 5 1HH2 ARG 5 0.155 -12.080 -2.210 52 2HH1 ARG 5 2HH2 ARG 5 -0.762 -13.277 -1.359 53 1HH2 ARG 5 2HH1 ARG 5 -1.068 -11.374 1.523 54 2HH2 ARG 5 1HH1 ARG 5 -1.455 -12.877 0.755 55 H TRP 6 H TRP 6 -1.049 -5.283 0.654 56 HA TRP 6 HA TRP 6 -0.255 -3.252 -1.194 57 1HB TRP 6 2HB TRP 6 0.503 -3.917 1.666 58 2HB TRP 6 1HB TRP 6 0.894 -2.391 0.872 59 HD1 TRP 6 HD1 TRP 6 -2.141 -4.481 1.880 60 HE1 TRP 6 HE1 TRP 6 -4.154 -2.893 2.131 61 HE3 TRP 6 HE3 TRP 6 0.004 -0.193 0.327 62 HZ2 TRP 6 HZ2 TRP 6 -4.761 -0.107 1.729 63 HZ3 TRP 6 HZ3 TRP 6 -1.279 1.944 0.259 64 HH2 TRP 6 HH2 TRP 6 -3.661 1.985 0.959 65 H GLN 7 H GLN 7 1.181 -4.127 -2.792 66 HA GLN 7 HA GLN 7 3.515 -5.717 -1.977 67 1HB GLN 7 2HB GLN 7 2.527 -6.325 -4.029 68 2HB GLN 7 1HB GLN 7 2.330 -4.649 -4.535 69 1HG GLN 7 2HG GLN 7 4.527 -4.450 -5.219 70 2HG GLN 7 1HG GLN 7 5.109 -5.628 -4.041 71 1HE2 GLN 7 2HE2 GLN 7 5.015 -7.081 -7.572 72 2HE2 GLN 7 1HE2 GLN 7 5.619 -5.606 -6.989 73 H TRP 8 H TRP 8 5.026 -4.468 -0.852 74 HA TRP 8 HA TRP 8 5.632 -1.787 -0.956 75 1HB TRP 8 2HB TRP 8 7.225 -4.288 -0.599 76 2HB TRP 8 1HB TRP 8 8.075 -2.741 -0.637 77 HD1 TRP 8 HD1 TRP 8 6.090 -4.913 1.565 78 HE1 TRP 8 HE1 TRP 8 5.556 -3.731 3.783 79 HE3 TRP 8 HE3 TRP 8 7.431 -0.194 0.347 80 HZ2 TRP 8 HZ2 TRP 8 5.687 -1.096 4.901 81 HZ3 TRP 8 HZ3 TRP 8 7.225 1.659 1.986 82 HH2 TRP 8 HH2 TRP 8 6.351 1.212 4.264 83 H ARG 9 H ARG 9 5.668 -0.653 -2.900 84 HA ARG 9 HA ARG 9 6.907 -1.740 -5.314 85 1HB ARG 9 2HB ARG 9 5.750 0.933 -4.480 86 2HB ARG 9 1HB ARG 9 6.357 0.621 -6.106 87 1HG ARG 9 2HG ARG 9 4.779 -1.498 -5.943 88 2HG ARG 9 1HG ARG 9 3.950 -0.517 -4.733 89 1HD ARG 9 2HD ARG 9 3.066 0.853 -6.317 90 2HD ARG 9 1HD ARG 9 4.619 0.994 -7.166 91 HE ARG 9 HE ARG 9 3.359 -1.637 -7.432 92 1HH1 ARG 9 1HH2 ARG 9 5.128 0.218 -9.295 93 2HH1 ARG 9 2HH2 ARG 9 4.029 0.395 -10.623 94 1HH2 ARG 9 2HH1 ARG 9 1.300 -0.835 -8.872 95 2HH2 ARG 9 1HH1 ARG 9 1.862 -0.202 -10.383 96 H MET 10 H MET 10 8.513 -0.035 -6.439 97 HA MET 10 HA MET 10 10.882 0.068 -4.743 98 1HB MET 10 2HB MET 10 10.566 1.429 -7.409 99 2HB MET 10 1HB MET 10 11.975 0.600 -6.756 100 1HG MET 10 2HG MET 10 10.390 -1.508 -6.804 101 2HG MET 10 1HG MET 10 9.512 -0.566 -8.009 102 1HE MET 10 3HE MET 10 10.738 0.804 -9.752 103 2HE MET 10 2HE MET 10 11.776 -0.042 -10.897 104 3HE MET 10 1HE MET 10 10.165 -0.666 -10.552 105 H LYS 11 H LYS 11 12.039 2.043 -4.231 106 HA LYS 11 HA LYS 11 10.665 4.632 -4.564 107 1HB LYS 11 2HB LYS 11 10.081 2.986 -2.386 108 2HB LYS 11 1HB LYS 11 11.257 4.134 -1.744 109 1HG LYS 11 2HG LYS 11 9.378 5.531 -3.421 110 2HG LYS 11 1HG LYS 11 8.500 4.582 -2.222 111 1HD LYS 11 2HD LYS 11 9.409 5.739 -0.435 112 2HD LYS 11 1HD LYS 11 10.884 6.147 -1.315 113 1HE LYS 11 2HE LYS 11 9.962 8.041 -2.232 114 2HE LYS 11 1HE LYS 11 8.359 7.297 -2.400 115 1HZ LYS 11 2HZ LYS 11 9.361 7.613 0.314 116 2HZ LYS 11 1HZ LYS 11 8.936 9.051 -0.487 117 3HZ LYS 11 3HZ LYS 11 7.787 7.819 -0.293 118 H LYS 12 H LYS 12 12.038 6.400 -3.501 119 HA LYS 12 HA LYS 12 14.816 6.066 -4.221 120 1HB LYS 12 2HB LYS 12 13.684 8.214 -2.427 121 2HB LYS 12 1HB LYS 12 14.971 8.354 -3.622 122 1HG LYS 12 2HG LYS 12 12.891 7.498 -5.182 123 2HG LYS 12 1HG LYS 12 12.046 8.487 -3.990 124 1HD LYS 12 2HD LYS 12 14.329 9.330 -5.792 125 2HD LYS 12 1HD LYS 12 12.679 9.955 -5.787 126 1HE LYS 12 2HE LYS 12 13.016 10.892 -3.533 127 2HE LYS 12 1HE LYS 12 14.667 10.241 -3.505 128 1HZ LYS 12 2HZ LYS 12 13.871 11.793 -5.848 129 2HZ LYS 12 1HZ LYS 12 14.144 12.659 -4.412 130 3HZ LYS 12 3HZ LYS 12 15.379 11.701 -5.072 131 H LEU 13 H LEU 13 16.241 7.251 -2.198 132 HA LEU 13 HA LEU 13 16.988 5.171 -0.491 133 1HB LEU 13 2HB LEU 13 18.181 6.920 0.712 134 2HB LEU 13 1HB LEU 13 18.199 7.308 -1.009 135 HG LEU 13 HG LEU 13 15.824 8.374 0.288 136 1HD1 LEU 13 2HD1 LEU 13 18.507 8.869 1.522 137 2HD1 LEU 13 1HD1 LEU 13 17.387 10.224 1.386 138 3HD1 LEU 13 3HD1 LEU 13 16.921 8.781 2.288 139 1HD2 LEU 13 2HD2 LEU 13 16.803 9.021 -1.936 140 2HD2 LEU 13 1HD2 LEU 13 16.536 10.396 -0.863 141 3HD2 LEU 13 3HD2 LEU 13 18.162 9.747 -1.077 142 H GLY 14 H GLY 14 16.564 4.806 1.791 143 1HA GLY 14 2HA GLY 14 15.329 5.481 3.835 144 2HA GLY 14 1HA GLY 14 14.032 6.042 2.783 145 H ALA 15 H ALA 15 13.085 4.279 1.346 146 HA ALA 15 HA ALA 15 13.344 1.501 2.092 147 1HB ALA 15 3HB ALA 15 12.061 3.119 3.955 148 2HB ALA 15 2HB ALA 15 10.727 2.373 3.076 149 3HB ALA 15 1HB ALA 15 11.937 1.362 3.866 150 HA PRO 16 HA PRO 16 10.664 0.860 -1.333 151 1HB PRO 16 2HB PRO 16 8.892 -1.076 -0.488 152 2HB PRO 16 1HB PRO 16 10.604 -1.401 -0.847 153 1HG PRO 16 2HG PRO 16 9.255 -1.019 1.775 154 2HG PRO 16 1HG PRO 16 10.556 -2.130 1.325 155 1HD PRO 16 2HD PRO 16 10.955 0.195 2.696 156 2HD PRO 16 1HD PRO 16 12.184 -0.565 1.664 157 H SER 17 H SER 17 8.111 0.601 -1.881 158 HA SER 17 HA SER 17 6.573 2.519 -0.163 159 1HB SER 17 2HB SER 17 7.692 2.965 -2.713 160 2HB SER 17 1HB SER 17 5.970 2.725 -2.995 161 HG SER 17 HG SER 17 6.654 4.925 -2.465 162 H ILE 18 H ILE 18 5.198 0.871 0.673 163 HA ILE 18 HA ILE 18 3.981 -1.142 -1.050 164 HB ILE 18 HB ILE 18 4.530 -0.840 1.626 165 1HG1 ILE 18 2HG1 ILE 18 2.480 -2.705 0.402 166 2HG1 ILE 18 1HG1 ILE 18 4.223 -2.946 0.358 167 1HG2 ILE 18 2HG2 ILE 18 2.562 0.645 1.927 168 2HG2 ILE 18 1HG2 ILE 18 1.522 -0.651 1.336 169 3HG2 ILE 18 3HG2 ILE 18 2.417 -0.856 2.841 170 1HD1 ILE 18 2HD1 ILE 18 3.806 -2.514 3.030 171 2HD1 ILE 18 1HD1 ILE 18 2.324 -3.355 2.576 172 3HD1 ILE 18 3HD1 ILE 18 3.891 -4.109 2.283 173 H THR 19 H THR 19 2.389 -0.643 -2.461 174 HA THR 19 HA THR 19 0.518 1.598 -1.795 175 HB THR 19 HB THR 19 1.900 1.742 -3.864 176 HG1 THR 19 HG1 THR 19 -0.008 2.758 -4.069 177 1HG2 THR 19 3HG2 THR 19 0.396 -0.782 -4.603 178 2HG2 THR 19 2HG2 THR 19 1.404 0.151 -5.709 179 3HG2 THR 19 1HG2 THR 19 2.130 -0.650 -4.315 180 H CYS 20 H CYS 20 -1.485 0.787 -3.666 181 HA CYS 20 HA CYS 20 -2.610 -1.575 -2.209 182 1HB CYS 20 2HB CYS 20 -3.817 0.567 -2.061 183 2HB CYS 20 1HB CYS 20 -3.882 0.666 -3.820 184 H VAL 21 H VAL 21 -2.707 -3.475 -3.376 185 HA VAL 21 HA VAL 21 -2.727 -3.254 -6.359 186 HB VAL 21 HB VAL 21 -1.236 -5.071 -6.447 187 1HG1 VAL 21 1HG1 VAL 21 -0.662 -3.678 -3.816 188 2HG1 VAL 21 3HG1 VAL 21 0.481 -4.718 -4.664 189 3HG1 VAL 21 2HG1 VAL 21 -0.060 -3.213 -5.408 190 1HG2 VAL 21 1HG2 VAL 21 -2.391 -5.790 -3.754 191 2HG2 VAL 21 3HG2 VAL 21 -2.369 -6.752 -5.232 192 3HG2 VAL 21 2HG2 VAL 21 -0.881 -6.507 -4.317 193 H ARG 22 H ARG 22 -4.957 -3.364 -4.427 194 HA ARG 22 HA ARG 22 -6.575 -5.368 -5.826 195 1HB ARG 22 2HB ARG 22 -5.288 -6.626 -4.063 196 2HB ARG 22 1HB ARG 22 -6.085 -5.632 -2.843 197 1HG ARG 22 2HG ARG 22 -7.870 -6.998 -2.895 198 2HG ARG 22 1HG ARG 22 -8.098 -6.629 -4.605 199 1HD ARG 22 2HD ARG 22 -6.298 -8.379 -5.096 200 2HD ARG 22 1HD ARG 22 -6.457 -8.873 -3.398 201 HE ARG 22 HE ARG 22 -8.883 -9.277 -3.858 202 1HH1 ARG 22 1HH2 ARG 22 -9.099 -7.820 -6.453 203 2HH1 ARG 22 2HH2 ARG 22 -9.054 -9.110 -7.607 204 1HH2 ARG 22 2HH1 ARG 22 -7.788 -11.429 -5.361 205 2HH2 ARG 22 1HH1 ARG 22 -8.312 -11.154 -6.989 206 H ARG 23 H ARG 23 -7.965 -3.567 -6.305 207 HA ARG 23 HA ARG 23 -8.956 -1.838 -4.164 208 1HB ARG 23 2HB ARG 23 -9.697 -2.274 -7.075 209 2HB ARG 23 1HB ARG 23 -10.362 -0.985 -6.073 210 1HG ARG 23 2HG ARG 23 -8.082 -0.125 -5.665 211 2HG ARG 23 1HG ARG 23 -7.423 -1.403 -6.685 212 1HD ARG 23 2HD ARG 23 -7.593 0.513 -8.114 213 2HD ARG 23 1HD ARG 23 -8.997 -0.489 -8.530 214 HE ARG 23 HE ARG 23 -10.016 1.032 -6.519 215 1HH1 ARG 23 1HH2 ARG 23 -8.319 3.268 -6.612 216 2HH1 ARG 23 2HH2 ARG 23 -8.865 4.219 -7.952 217 1HH2 ARG 23 2HH1 ARG 23 -10.644 1.624 -9.410 218 2HH2 ARG 23 1HH1 ARG 23 -10.182 3.289 -9.536 219 H ALA 24 H ALA 24 -9.588 -4.158 -3.106 220 HA ALA 24 HA ALA 24 -12.101 -5.312 -4.033 221 1HB ALA 24 2HB ALA 24 -9.993 -5.812 -2.132 222 2HB ALA 24 1HB ALA 24 -11.552 -5.951 -1.319 223 3HB ALA 24 3HB ALA 24 -11.210 -6.936 -2.741 224 H PHE 25 HN PHE 25 -13.779 -3.777 -3.977 225 HA PHE 25 HA PHE 25 -14.292 -1.670 -2.293 226 1HB PHE 25 2HB PHE 25 -16.662 -2.113 -2.780 227 2HB PHE 25 1HB PHE 25 -15.678 -2.467 -4.201 228 HD1 PHE 25 HD1 PHE 25 -17.187 -4.088 -1.184 229 HD2 PHE 25 HD2 PHE 25 -15.765 -4.590 -5.207 230 HE1 PHE 25 HE1 PHE 25 -18.033 -6.420 -1.193 231 HE2 PHE 25 HE2 PHE 25 -16.610 -6.921 -5.215 232 HZ PHE 25 HZ PHE 25 -17.744 -7.836 -3.208 No H/Q in entry = 232 Start of MODEL 17 1 1H PHE 1 3H PHE 1 -8.760 3.688 3.609 2 2H PHE 1 2H PHE 1 -9.809 4.398 2.476 3 3H PHE 1 1H PHE 1 -10.415 3.322 3.643 4 HA PHE 1 HA PHE 1 -10.262 2.192 1.518 5 1HB PHE 1 2HB PHE 1 -8.198 3.943 1.183 6 2HB PHE 1 1HB PHE 1 -7.309 2.455 1.512 7 HD1 PHE 1 HD1 PHE 1 -8.043 0.333 0.194 8 HD2 PHE 1 HD2 PHE 1 -9.057 4.343 -0.966 9 HE1 PHE 1 HE1 PHE 1 -8.490 -0.448 -2.117 10 HE2 PHE 1 HE2 PHE 1 -9.504 3.561 -3.276 11 HZ PHE 1 HZ PHE 1 -9.220 1.166 -3.853 12 H LYS 2 H LYS 2 -9.469 -0.056 1.392 13 HA LYS 2 HA LYS 2 -7.861 -1.062 3.666 14 1HB LYS 2 2HB LYS 2 -10.812 -1.504 3.232 15 2HB LYS 2 1HB LYS 2 -9.846 -2.696 4.103 16 1HG LYS 2 2HG LYS 2 -9.073 -0.884 5.639 17 2HG LYS 2 1HG LYS 2 -10.158 0.235 4.814 18 1HD LYS 2 2HD LYS 2 -10.993 -2.303 6.251 19 2HD LYS 2 1HD LYS 2 -11.224 -0.658 6.846 20 1HE LYS 2 2HE LYS 2 -12.680 -0.137 4.936 21 2HE LYS 2 1HE LYS 2 -12.415 -1.764 4.275 22 1HZ LYS 2 3HZ LYS 2 -13.210 -1.591 7.074 23 2HZ LYS 2 2HZ LYS 2 -14.408 -1.218 5.928 24 3HZ LYS 2 1HZ LYS 2 -13.640 -2.733 5.896 25 H CYS 3 H CYS 3 -6.499 -1.638 1.761 26 HA CYS 3 HA CYS 3 -7.498 -3.512 -0.242 27 1HB CYS 3 2HB CYS 3 -5.468 -1.758 -0.111 28 2HB CYS 3 1HB CYS 3 -4.599 -3.213 0.363 29 H ARG 4 H ARG 4 -5.418 -5.346 -0.357 30 HA ARG 4 HA ARG 4 -5.503 -6.831 2.225 31 1HB ARG 4 2HB ARG 4 -6.167 -8.848 0.867 32 2HB ARG 4 1HB ARG 4 -7.394 -7.582 0.924 33 1HG ARG 4 2HG ARG 4 -7.320 -8.130 -1.357 34 2HG ARG 4 1HG ARG 4 -6.270 -6.719 -1.262 35 1HD ARG 4 2HD ARG 4 -4.620 -7.970 -2.181 36 2HD ARG 4 1HD ARG 4 -4.624 -8.967 -0.712 37 HE ARG 4 HE ARG 4 -6.844 -9.762 -2.295 38 1HH1 ARG 4 1HH2 ARG 4 -3.750 -10.655 -1.433 39 2HH1 ARG 4 2HH2 ARG 4 -3.462 -11.679 -2.800 40 1HH2 ARG 4 2HH1 ARG 4 -6.336 -10.697 -4.474 41 2HH2 ARG 4 1HH1 ARG 4 -4.926 -11.702 -4.523 42 H ARG 5 H ARG 5 -4.010 -6.377 -0.956 43 HA ARG 5 HA ARG 5 -1.668 -7.990 0.004 44 1HB ARG 5 2HB ARG 5 -2.863 -9.041 -1.834 45 2HB ARG 5 1HB ARG 5 -2.817 -7.543 -2.764 46 1HG ARG 5 2HG ARG 5 -0.953 -8.483 -3.689 47 2HG ARG 5 1HG ARG 5 -0.170 -7.868 -2.233 48 1HD ARG 5 2HD ARG 5 -1.368 -10.370 -1.554 49 2HD ARG 5 1HD ARG 5 -0.444 -10.599 -3.052 50 HE ARG 5 HE ARG 5 0.682 -9.514 -0.507 51 1HH1 ARG 5 1HH2 ARG 5 1.024 -11.761 -2.964 52 2HH1 ARG 5 2HH2 ARG 5 2.720 -11.508 -3.207 53 1HH2 ARG 5 2HH1 ARG 5 2.872 -8.734 -1.132 54 2HH2 ARG 5 1HH1 ARG 5 3.766 -9.795 -2.169 55 H TRP 6 H TRP 6 -1.035 -5.756 0.945 56 HA TRP 6 HA TRP 6 -0.292 -3.642 -0.868 57 1HB TRP 6 2HB TRP 6 0.379 -4.340 1.998 58 2HB TRP 6 1HB TRP 6 0.839 -2.818 1.234 59 HD1 TRP 6 HD1 TRP 6 -2.140 -4.723 2.501 60 HE1 TRP 6 HE1 TRP 6 -4.185 -3.157 2.516 61 HE3 TRP 6 HE3 TRP 6 -0.164 -0.755 0.080 62 HZ2 TRP 6 HZ2 TRP 6 -4.885 -0.516 1.614 63 HZ3 TRP 6 HZ3 TRP 6 -1.513 1.294 -0.345 64 HH2 TRP 6 HH2 TRP 6 -3.872 1.413 0.419 65 H GLN 7 H GLN 7 1.175 -4.499 -2.458 66 HA GLN 7 HA GLN 7 3.552 -6.011 -1.582 67 1HB GLN 7 2HB GLN 7 2.382 -6.627 -3.624 68 2HB GLN 7 1HB GLN 7 2.537 -4.985 -4.250 69 1HG GLN 7 2HG GLN 7 4.399 -5.795 -5.279 70 2HG GLN 7 1HG GLN 7 5.147 -5.587 -3.695 71 1HE2 GLN 7 2HE2 GLN 7 5.115 -9.238 -5.156 72 2HE2 GLN 7 1HE2 GLN 7 5.104 -7.798 -6.056 73 H TRP 8 H TRP 8 5.141 -4.751 -0.627 74 HA TRP 8 HA TRP 8 5.608 -2.025 -0.802 75 1HB TRP 8 2HB TRP 8 7.303 -4.454 -0.408 76 2HB TRP 8 1HB TRP 8 8.094 -2.880 -0.520 77 HD1 TRP 8 HD1 TRP 8 6.271 -5.046 1.815 78 HE1 TRP 8 HE1 TRP 8 5.743 -3.806 4.002 79 HE3 TRP 8 HE3 TRP 8 7.352 -0.323 0.383 80 HZ2 TRP 8 HZ2 TRP 8 5.782 -1.127 5.017 81 HZ3 TRP 8 HZ3 TRP 8 7.106 1.581 1.957 82 HH2 TRP 8 HH2 TRP 8 6.318 1.182 4.275 83 H ARG 9 H ARG 9 5.494 -0.995 -2.809 84 HA ARG 9 HA ARG 9 6.753 -2.109 -5.202 85 1HB ARG 9 2HB ARG 9 5.417 0.503 -4.449 86 2HB ARG 9 1HB ARG 9 6.037 0.192 -6.069 87 1HG ARG 9 2HG ARG 9 4.595 -1.800 -6.248 88 2HG ARG 9 1HG ARG 9 3.976 -1.499 -4.623 89 1HD ARG 9 2HD ARG 9 2.404 -0.143 -5.528 90 2HD ARG 9 1HD ARG 9 3.701 0.937 -6.079 91 HE ARG 9 HE ARG 9 2.626 -1.355 -7.673 92 1HH1 ARG 9 2HH1 ARG 9 5.061 -1.103 -8.905 93 2HH1 ARG 9 1HH1 ARG 9 4.984 0.305 -9.911 94 1HH2 ARG 9 1HH2 ARG 9 2.219 1.634 -8.293 95 2HH2 ARG 9 2HH2 ARG 9 3.375 1.855 -9.564 96 H MET 10 H MET 10 8.198 -0.327 -6.441 97 HA MET 10 HA MET 10 10.615 -0.026 -4.851 98 1HB MET 10 2HB MET 10 10.072 1.293 -7.506 99 2HB MET 10 1HB MET 10 11.574 0.593 -6.912 100 1HG MET 10 2HG MET 10 9.770 -1.539 -6.871 101 2HG MET 10 1HG MET 10 9.403 -0.688 -8.371 102 1HE MET 10 1HE MET 10 10.727 -0.119 -10.062 103 2HE MET 10 3HE MET 10 12.212 -0.908 -10.608 104 3HE MET 10 2HE MET 10 10.699 -1.808 -10.562 105 H LYS 11 H LYS 11 11.653 2.034 -4.405 106 HA LYS 11 HA LYS 11 10.076 4.512 -4.665 107 1HB LYS 11 2HB LYS 11 9.880 2.801 -2.396 108 2HB LYS 11 1HB LYS 11 10.786 4.228 -1.891 109 1HG LYS 11 2HG LYS 11 8.085 4.223 -3.272 110 2HG LYS 11 1HG LYS 11 8.390 4.623 -1.581 111 1HD LYS 11 2HD LYS 11 9.903 6.476 -2.369 112 2HD LYS 11 1HD LYS 11 9.367 6.139 -4.015 113 1HE LYS 11 2HE LYS 11 7.232 6.968 -3.636 114 2HE LYS 11 1HE LYS 11 7.276 6.572 -1.906 115 1HZ LYS 11 2HZ LYS 11 9.060 8.587 -3.154 116 2HZ LYS 11 1HZ LYS 11 7.571 8.992 -2.443 117 3HZ LYS 11 3HZ LYS 11 8.804 8.312 -1.498 118 H LYS 12 H LYS 12 11.365 6.393 -3.778 119 HA LYS 12 HA LYS 12 14.131 6.235 -4.578 120 1HB LYS 12 2HB LYS 12 12.910 8.344 -2.797 121 2HB LYS 12 1HB LYS 12 14.146 8.544 -4.036 122 1HG LYS 12 2HG LYS 12 11.909 7.419 -5.347 123 2HG LYS 12 1HG LYS 12 11.278 8.702 -4.314 124 1HD LYS 12 2HD LYS 12 13.658 9.703 -5.486 125 2HD LYS 12 1HD LYS 12 12.735 8.944 -6.784 126 1HE LYS 12 2HE LYS 12 11.003 10.491 -5.012 127 2HE LYS 12 1HE LYS 12 12.270 11.494 -5.747 128 1HZ LYS 12 1HZ LYS 12 11.708 10.169 -7.861 129 2HZ LYS 12 3HZ LYS 12 10.249 9.805 -7.078 130 3HZ LYS 12 2HZ LYS 12 10.660 11.422 -7.393 131 H LEU 13 H LEU 13 15.539 7.579 -2.640 132 HA LEU 13 HA LEU 13 16.502 5.603 -0.916 133 1HB LEU 13 2HB LEU 13 17.601 7.466 0.203 134 2HB LEU 13 1HB LEU 13 17.530 7.809 -1.526 135 HG LEU 13 HG LEU 13 15.129 8.731 -0.166 136 1HD1 LEU 13 1HD1 LEU 13 17.803 9.421 0.974 137 2HD1 LEU 13 3HD1 LEU 13 16.627 10.725 0.804 138 3HD1 LEU 13 2HD1 LEU 13 16.236 9.306 1.776 139 1HD2 LEU 13 1HD2 LEU 13 16.140 9.345 -2.457 140 2HD2 LEU 13 3HD2 LEU 13 15.524 10.675 -1.476 141 3HD2 LEU 13 2HD2 LEU 13 17.259 10.367 -1.555 142 H GLY 14 H GLY 14 16.178 5.249 1.380 143 1HA GLY 14 2HA GLY 14 14.974 5.877 3.457 144 2HA GLY 14 1HA GLY 14 13.605 6.331 2.444 145 H ALA 15 H ALA 15 12.733 4.477 1.070 146 HA ALA 15 HA ALA 15 13.204 1.738 1.862 147 1HB ALA 15 3HB ALA 15 11.649 3.423 3.596 148 2HB ALA 15 2HB ALA 15 10.601 2.172 2.929 149 3HB ALA 15 1HB ALA 15 12.062 1.722 3.806 150 HA PRO 16 HA PRO 16 10.462 0.833 -1.455 151 1HB PRO 16 2HB PRO 16 8.821 -1.168 -0.497 152 2HB PRO 16 1HB PRO 16 10.536 -1.411 -0.904 153 1HG PRO 16 2HG PRO 16 9.254 -1.016 1.750 154 2HG PRO 16 1HG PRO 16 10.593 -2.078 1.289 155 1HD PRO 16 2HD PRO 16 10.928 0.299 2.578 156 2HD PRO 16 1HD PRO 16 12.153 -0.423 1.512 157 H SER 17 H SER 17 7.905 0.409 -1.906 158 HA SER 17 HA SER 17 6.323 2.309 -0.208 159 1HB SER 17 2HB SER 17 7.244 2.555 -2.938 160 2HB SER 17 1HB SER 17 5.482 2.532 -2.902 161 HG SER 17 HG SER 17 5.738 4.120 -1.134 162 H ILE 18 H ILE 18 5.068 0.617 0.728 163 HA ILE 18 HA ILE 18 3.899 -1.511 -0.882 164 HB ILE 18 HB ILE 18 4.511 -1.099 1.754 165 1HG1 ILE 18 2HG1 ILE 18 2.428 -3.049 0.736 166 2HG1 ILE 18 1HG1 ILE 18 4.167 -3.257 0.550 167 1HG2 ILE 18 2HG2 ILE 18 1.503 -0.870 1.516 168 2HG2 ILE 18 1HG2 ILE 18 2.381 -1.180 3.015 169 3HG2 ILE 18 3HG2 ILE 18 2.596 0.353 2.169 170 1HD1 ILE 18 2HD1 ILE 18 3.904 -2.703 3.246 171 2HD1 ILE 18 1HD1 ILE 18 2.481 -3.690 2.907 172 3HD1 ILE 18 3HD1 ILE 18 4.092 -4.313 2.550 173 H THR 19 H THR 19 2.275 -1.107 -2.292 174 HA THR 19 HA THR 19 0.246 0.985 -1.581 175 HB THR 19 HB THR 19 0.953 -0.094 -4.322 176 HG1 THR 19 HG1 THR 19 2.818 0.782 -3.541 177 1HG2 THR 19 3HG2 THR 19 -0.505 2.328 -3.263 178 2HG2 THR 19 2HG2 THR 19 0.110 2.259 -4.915 179 3HG2 THR 19 1HG2 THR 19 -1.100 1.094 -4.373 180 H CYS 20 H CYS 20 -1.957 0.461 -2.640 181 HA CYS 20 HA CYS 20 -2.769 -2.232 -1.832 182 1HB CYS 20 2HB CYS 20 -4.244 -0.414 -1.379 183 2HB CYS 20 1HB CYS 20 -4.088 0.222 -3.016 184 H VAL 21 H VAL 21 -2.344 -3.931 -3.222 185 HA VAL 21 HA VAL 21 -2.473 -3.425 -6.152 186 HB VAL 21 HB VAL 21 -0.925 -5.185 -6.362 187 1HG1 VAL 21 1HG1 VAL 21 -0.513 -4.099 -3.560 188 2HG1 VAL 21 3HG1 VAL 21 0.697 -5.001 -4.472 189 3HG1 VAL 21 2HG1 VAL 21 0.146 -3.430 -5.053 190 1HG2 VAL 21 1HG2 VAL 21 -2.469 -6.301 -4.109 191 2HG2 VAL 21 3HG2 VAL 21 -1.692 -7.127 -5.459 192 3HG2 VAL 21 2HG2 VAL 21 -0.744 -6.657 -4.049 193 H ARG 22 H ARG 22 -4.695 -3.883 -4.193 194 HA ARG 22 HA ARG 22 -6.318 -5.634 -5.886 195 1HB ARG 22 2HB ARG 22 -5.022 -7.217 -4.487 196 2HB ARG 22 1HB ARG 22 -5.615 -6.410 -3.035 197 1HG ARG 22 2HG ARG 22 -7.136 -8.159 -3.217 198 2HG ARG 22 1HG ARG 22 -7.980 -6.889 -4.102 199 1HD ARG 22 2HD ARG 22 -7.113 -7.775 -6.236 200 2HD ARG 22 1HD ARG 22 -6.241 -9.045 -5.356 201 HE ARG 22 HE ARG 22 -8.431 -9.912 -4.592 202 1HH1 ARG 22 2HH1 ARG 22 -10.720 -8.870 -4.648 203 2HH1 ARG 22 1HH1 ARG 22 -11.301 -8.635 -6.262 204 1HH2 ARG 22 1HH2 ARG 22 -8.182 -9.019 -7.725 205 2HH2 ARG 22 2HH2 ARG 22 -9.864 -8.719 -8.004 206 H ARG 23 H ARG 23 -7.566 -3.593 -5.936 207 HA ARG 23 HA ARG 23 -8.630 -2.491 -3.446 208 1HB ARG 23 2HB ARG 23 -9.244 -2.079 -6.392 209 2HB ARG 23 1HB ARG 23 -9.905 -1.084 -5.096 210 1HG ARG 23 2HG ARG 23 -7.636 -0.444 -4.402 211 2HG ARG 23 1HG ARG 23 -6.953 -1.463 -5.669 212 1HD ARG 23 2HD ARG 23 -7.482 0.032 -7.339 213 2HD ARG 23 1HD ARG 23 -8.980 0.548 -6.537 214 HE ARG 23 HE ARG 23 -6.523 1.283 -5.106 215 1HH1 ARG 23 1HH2 ARG 23 -8.495 2.122 -7.781 216 2HH1 ARG 23 2HH2 ARG 23 -8.429 3.826 -7.477 217 1HH2 ARG 23 2HH1 ARG 23 -6.610 3.500 -4.542 218 2HH2 ARG 23 1HH1 ARG 23 -7.362 4.606 -5.644 219 H ALA 24 H ALA 24 -9.416 -4.900 -2.990 220 HA ALA 24 HA ALA 24 -11.628 -6.074 -4.288 221 1HB ALA 24 1HB ALA 24 -10.666 -5.955 -1.424 222 2HB ALA 24 3HB ALA 24 -12.040 -6.956 -1.895 223 3HB ALA 24 2HB ALA 24 -10.448 -7.259 -2.592 224 H PHE 25 HN PHE 25 -13.482 -4.947 -4.797 225 HA PHE 25 HA PHE 25 -14.535 -2.620 -3.789 226 1HB PHE 25 2HB PHE 25 -15.636 -5.136 -4.943 227 2HB PHE 25 1HB PHE 25 -16.800 -4.013 -4.240 228 HD1 PHE 25 HD1 PHE 25 -16.764 -1.579 -5.004 229 HD2 PHE 25 HD2 PHE 25 -14.653 -4.706 -7.055 230 HE1 PHE 25 HE1 PHE 25 -16.607 -0.148 -7.024 231 HE2 PHE 25 HE2 PHE 25 -14.496 -3.275 -9.075 232 HZ PHE 25 HZ PHE 25 -15.473 -0.996 -9.059 No H/Q in entry = 232 Start of MODEL 18 1 1H PHE 1 2H PHE 1 -8.074 2.417 -1.592 2 2H PHE 1 1H PHE 1 -9.051 3.783 -1.847 3 3H PHE 1 3H PHE 1 -8.276 3.565 -0.355 4 HA PHE 1 HA PHE 1 -10.534 2.956 -0.015 5 1HB PHE 1 2HB PHE 1 -11.442 1.180 -1.638 6 2HB PHE 1 1HB PHE 1 -11.200 2.795 -2.303 7 HD1 PHE 1 HD2 PHE 1 -9.422 -0.472 -1.844 8 HD2 PHE 1 HD1 PHE 1 -9.885 3.076 -4.220 9 HE1 PHE 1 HE2 PHE 1 -7.860 -1.398 -3.532 10 HE2 PHE 1 HE1 PHE 1 -8.322 2.150 -5.908 11 HZ PHE 1 HZ PHE 1 -7.309 -0.087 -5.565 12 H LYS 2 H LYS 2 -11.300 0.759 0.830 13 HA LYS 2 HA LYS 2 -9.497 -0.505 2.506 14 1HB LYS 2 2HB LYS 2 -12.087 -0.736 2.059 15 2HB LYS 2 1HB LYS 2 -11.595 -2.112 1.070 16 1HG LYS 2 2HG LYS 2 -11.131 -3.377 2.884 17 2HG LYS 2 1HG LYS 2 -10.245 -2.066 3.664 18 1HD LYS 2 2HD LYS 2 -12.139 -1.226 4.718 19 2HD LYS 2 1HD LYS 2 -13.234 -1.898 3.510 20 1HE LYS 2 2HE LYS 2 -11.704 -3.963 4.938 21 2HE LYS 2 1HE LYS 2 -12.773 -3.019 5.993 22 1HZ LYS 2 1HZ LYS 2 -13.698 -3.970 3.357 23 2HZ LYS 2 3HZ LYS 2 -13.783 -4.984 4.713 24 3HZ LYS 2 2HZ LYS 2 -14.623 -3.507 4.704 25 H CYS 3 H CYS 3 -7.500 -1.265 1.848 26 HA CYS 3 HA CYS 3 -7.348 -2.897 -0.656 27 1HB CYS 3 2HB CYS 3 -5.902 -0.753 0.205 28 2HB CYS 3 1HB CYS 3 -4.900 -2.082 0.782 29 H ARG 4 H ARG 4 -4.959 -4.199 -0.030 30 HA ARG 4 HA ARG 4 -5.042 -5.597 2.497 31 1HB ARG 4 2HB ARG 4 -7.064 -6.564 1.750 32 2HB ARG 4 1HB ARG 4 -6.478 -6.712 0.094 33 1HG ARG 4 2HG ARG 4 -4.965 -8.171 2.210 34 2HG ARG 4 1HG ARG 4 -6.546 -8.811 1.761 35 1HD ARG 4 2HD ARG 4 -5.495 -8.313 -0.713 36 2HD ARG 4 1HD ARG 4 -4.033 -8.751 0.193 37 HE ARG 4 HE ARG 4 -5.418 -10.779 0.992 38 1HH1 ARG 4 1HH2 ARG 4 -7.911 -10.075 -0.494 39 2HH1 ARG 4 2HH2 ARG 4 -7.758 -11.018 -1.939 40 1HH2 ARG 4 2HH1 ARG 4 -4.365 -11.597 -1.517 41 2HH2 ARG 4 1HH1 ARG 4 -5.750 -11.880 -2.518 42 H ARG 5 H ARG 5 -4.463 -6.567 -0.896 43 HA ARG 5 HA ARG 5 -1.895 -7.789 -0.155 44 1HB ARG 5 2HB ARG 5 -3.849 -8.305 -1.981 45 2HB ARG 5 1HB ARG 5 -2.678 -7.458 -2.992 46 1HG ARG 5 2HG ARG 5 -1.838 -9.696 -1.148 47 2HG ARG 5 1HG ARG 5 -2.413 -10.015 -2.784 48 1HD ARG 5 2HD ARG 5 -0.240 -7.973 -2.318 49 2HD ARG 5 1HD ARG 5 0.152 -9.699 -2.448 50 HE ARG 5 HE ARG 5 -1.620 -8.627 -4.550 51 1HH1 ARG 5 1HH2 ARG 5 1.634 -8.373 -3.746 52 2HH1 ARG 5 2HH2 ARG 5 2.232 -9.036 -5.231 53 1HH2 ARG 5 2HH1 ARG 5 -0.900 -9.980 -6.379 54 2HH2 ARG 5 1HH1 ARG 5 0.798 -9.946 -6.722 55 H TRP 6 H TRP 6 -1.598 -5.134 0.431 56 HA TRP 6 HA TRP 6 -0.848 -3.262 -1.457 57 1HB TRP 6 2HB TRP 6 0.410 -4.055 1.182 58 2HB TRP 6 1HB TRP 6 0.800 -2.564 0.324 59 HD1 TRP 6 HD1 TRP 6 -2.185 -4.336 1.954 60 HE1 TRP 6 HE1 TRP 6 -3.931 -2.553 2.577 61 HE3 TRP 6 HE3 TRP 6 0.031 -0.253 -0.047 62 HZ2 TRP 6 HZ2 TRP 6 -4.325 0.277 2.276 63 HZ3 TRP 6 HZ3 TRP 6 -1.024 1.993 0.122 64 HH2 TRP 6 HH2 TRP 6 -3.201 2.258 1.284 65 H GLN 7 H GLN 7 1.603 -2.657 -1.905 66 HA GLN 7 HA GLN 7 3.321 -5.044 -2.311 67 1HB GLN 7 2HB GLN 7 2.028 -5.093 -4.305 68 2HB GLN 7 1HB GLN 7 2.058 -3.337 -4.461 69 1HG GLN 7 2HG GLN 7 4.256 -3.307 -5.239 70 2HG GLN 7 1HG GLN 7 4.647 -4.858 -4.494 71 1HE2 GLN 7 2HE2 GLN 7 3.149 -4.763 -8.263 72 2HE2 GLN 7 1HE2 GLN 7 3.422 -3.337 -7.385 73 H TRP 8 H TRP 8 4.865 -3.994 -0.918 74 HA TRP 8 HA TRP 8 5.742 -1.381 -0.819 75 1HB TRP 8 2HB TRP 8 7.036 -4.065 -0.605 76 2HB TRP 8 1HB TRP 8 8.079 -2.644 -0.586 77 HD1 TRP 8 HD1 TRP 8 5.949 -4.680 1.573 78 HE1 TRP 8 HE1 TRP 8 5.561 -3.539 3.842 79 HE3 TRP 8 HE3 TRP 8 7.667 -0.036 0.502 80 HZ2 TRP 8 HZ2 TRP 8 5.941 -0.974 5.056 81 HZ3 TRP 8 HZ3 TRP 8 7.655 1.756 2.217 82 HH2 TRP 8 HH2 TRP 8 6.791 1.291 4.495 83 H ARG 9 H ARG 9 5.642 -0.317 -2.895 84 HA ARG 9 HA ARG 9 7.074 -1.374 -5.211 85 1HB ARG 9 2HB ARG 9 5.457 1.015 -4.442 86 2HB ARG 9 1HB ARG 9 6.524 1.180 -5.837 87 1HG ARG 9 2HG ARG 9 5.483 -1.092 -6.595 88 2HG ARG 9 1HG ARG 9 4.198 -0.691 -5.455 89 1HD ARG 9 2HD ARG 9 3.445 0.242 -7.507 90 2HD ARG 9 1HD ARG 9 4.166 1.627 -6.664 91 HE ARG 9 HE ARG 9 6.281 1.122 -7.965 92 1HH1 ARG 9 1HH2 ARG 9 5.549 -1.468 -9.167 93 2HH1 ARG 9 2HH2 ARG 9 4.994 -1.024 -10.745 94 1HH2 ARG 9 2HH1 ARG 9 4.559 2.321 -9.940 95 2HH2 ARG 9 1HH1 ARG 9 4.433 1.122 -11.184 96 H MET 10 H MET 10 8.467 0.706 -6.253 97 HA MET 10 HA MET 10 10.842 0.808 -4.533 98 1HB MET 10 2HB MET 10 10.536 2.330 -7.098 99 2HB MET 10 1HB MET 10 11.928 1.441 -6.495 100 1HG MET 10 2HG MET 10 10.156 -0.596 -6.748 101 2HG MET 10 1HG MET 10 9.595 0.463 -8.043 102 1HE MET 10 2HE MET 10 12.035 -1.638 -6.456 103 2HE MET 10 1HE MET 10 11.701 -2.647 -7.861 104 3HE MET 10 3HE MET 10 13.324 -1.991 -7.605 105 H LYS 11 H LYS 11 11.807 2.757 -3.785 106 HA LYS 11 HA LYS 11 10.311 5.304 -4.026 107 1HB LYS 11 2HB LYS 11 9.832 3.505 -1.947 108 2HB LYS 11 1HB LYS 11 10.925 4.699 -1.246 109 1HG LYS 11 2HG LYS 11 9.346 6.440 -2.401 110 2HG LYS 11 1HG LYS 11 8.190 5.109 -2.425 111 1HD LYS 11 2HD LYS 11 8.476 4.828 0.020 112 2HD LYS 11 1HD LYS 11 9.599 6.187 0.035 113 1HE LYS 11 2HE LYS 11 6.740 6.400 -0.967 114 2HE LYS 11 1HE LYS 11 7.247 6.837 0.677 115 1HZ LYS 11 1HZ LYS 11 8.946 8.292 -0.315 116 2HZ LYS 11 3HZ LYS 11 8.334 7.946 -1.858 117 3HZ LYS 11 2HZ LYS 11 7.371 8.775 -0.730 118 H LYS 12 H LYS 12 11.671 6.367 -1.704 119 HA LYS 12 HA LYS 12 14.000 7.468 -2.831 120 1HB LYS 12 2HB LYS 12 13.649 6.887 0.114 121 2HB LYS 12 1HB LYS 12 14.443 8.272 -0.629 122 1HG LYS 12 2HG LYS 12 11.833 8.262 -1.681 123 2HG LYS 12 1HG LYS 12 11.647 7.929 0.041 124 1HD LYS 12 2HD LYS 12 11.753 10.213 0.192 125 2HD LYS 12 1HD LYS 12 13.489 9.903 0.164 126 1HE LYS 12 2HE LYS 12 11.944 10.275 -2.409 127 2HE LYS 12 1HE LYS 12 12.593 11.663 -1.512 128 1HZ LYS 12 3HZ LYS 12 14.741 10.364 -1.422 129 2HZ LYS 12 2HZ LYS 12 14.076 9.342 -2.605 130 3HZ LYS 12 1HZ LYS 12 14.317 10.989 -2.942 131 H LEU 13 H LEU 13 16.113 7.074 -1.131 132 HA LEU 13 HA LEU 13 17.376 4.744 -2.177 133 1HB LEU 13 2HB LEU 13 19.199 5.451 -0.679 134 2HB LEU 13 1HB LEU 13 18.490 6.846 -1.494 135 HG LEU 13 HG LEU 13 16.966 6.434 0.858 136 1HD1 LEU 13 3HD1 LEU 13 19.385 5.233 1.299 137 2HD1 LEU 13 2HD1 LEU 13 19.724 6.883 1.820 138 3HD1 LEU 13 1HD1 LEU 13 18.407 5.977 2.563 139 1HD2 LEU 13 3HD2 LEU 13 18.695 8.466 -0.388 140 2HD2 LEU 13 2HD2 LEU 13 17.138 8.658 0.418 141 3HD2 LEU 13 1HD2 LEU 13 18.621 8.582 1.370 142 H GLY 14 H GLY 14 17.469 2.673 -1.376 143 1HA GLY 14 2HA GLY 14 16.837 0.839 -0.035 144 2HA GLY 14 1HA GLY 14 17.574 1.799 1.243 145 H ALA 15 H ALA 15 14.585 2.288 -0.635 146 HA ALA 15 HA ALA 15 12.941 1.827 1.774 147 1HB ALA 15 1HB ALA 15 13.784 4.469 0.736 148 2HB ALA 15 3HB ALA 15 12.066 4.326 1.108 149 3HB ALA 15 2HB ALA 15 13.268 4.014 2.360 150 HA PRO 16 HA PRO 16 10.471 0.843 -1.843 151 1HB PRO 16 2HB PRO 16 8.860 -0.972 -0.558 152 2HB PRO 16 1HB PRO 16 10.496 -1.353 -1.137 153 1HG PRO 16 2HG PRO 16 9.531 -0.898 1.604 154 2HG PRO 16 1HG PRO 16 10.921 -1.828 1.033 155 1HD PRO 16 2HD PRO 16 10.945 0.768 2.161 156 2HD PRO 16 1HD PRO 16 12.309 -0.097 1.422 157 H SER 17 H SER 17 7.830 0.544 -1.868 158 HA SER 17 HA SER 17 6.577 2.542 -0.043 159 1HB SER 17 2HB SER 17 7.450 3.052 -2.686 160 2HB SER 17 1HB SER 17 5.696 2.915 -2.774 161 HG SER 17 HG SER 17 6.787 4.364 -0.655 162 H ILE 18 H ILE 18 5.318 0.785 0.835 163 HA ILE 18 HA ILE 18 3.912 -1.145 -0.742 164 HB ILE 18 HB ILE 18 4.434 -0.591 1.933 165 1HG1 ILE 18 2HG1 ILE 18 2.481 -2.625 0.820 166 2HG1 ILE 18 1HG1 ILE 18 4.233 -2.811 0.844 167 1HG2 ILE 18 1HG2 ILE 18 1.470 -0.304 1.405 168 2HG2 ILE 18 3HG2 ILE 18 2.129 -0.758 2.977 169 3HG2 ILE 18 2HG2 ILE 18 2.523 0.811 2.275 170 1HD1 ILE 18 1HD1 ILE 18 3.724 -2.159 3.454 171 2HD1 ILE 18 3HD1 ILE 18 2.278 -3.079 3.038 172 3HD1 ILE 18 2HD1 ILE 18 3.872 -3.810 2.856 173 H THR 19 H THR 19 2.439 -0.568 -2.275 174 HA THR 19 HA THR 19 0.623 1.749 -1.731 175 HB THR 19 HB THR 19 1.397 0.338 -4.306 176 HG1 THR 19 HG1 THR 19 3.155 1.416 -3.570 177 1HG2 THR 19 3HG2 THR 19 -0.271 2.773 -3.679 178 2HG2 THR 19 2HG2 THR 19 0.483 2.548 -5.258 179 3HG2 THR 19 1HG2 THR 19 -0.699 1.378 -4.670 180 H CYS 20 H CYS 20 -1.606 1.408 -2.872 181 HA CYS 20 HA CYS 20 -2.779 -1.048 -1.801 182 1HB CYS 20 2HB CYS 20 -3.863 1.179 -1.710 183 2HB CYS 20 1HB CYS 20 -3.914 1.222 -3.472 184 H VAL 21 H VAL 21 -2.937 -2.922 -2.948 185 HA VAL 21 HA VAL 21 -3.177 -2.776 -5.910 186 HB VAL 21 HB VAL 21 -0.944 -3.332 -5.895 187 1HG1 VAL 21 2HG1 VAL 21 -1.475 -4.064 -3.045 188 2HG1 VAL 21 1HG1 VAL 21 -0.019 -4.690 -3.815 189 3HG1 VAL 21 3HG1 VAL 21 -0.285 -2.949 -3.715 190 1HG2 VAL 21 1HG2 VAL 21 -2.137 -5.455 -6.568 191 2HG2 VAL 21 3HG2 VAL 21 -0.506 -5.694 -5.943 192 3HG2 VAL 21 2HG2 VAL 21 -1.899 -6.031 -4.918 193 H ARG 22 H ARG 22 -5.114 -3.202 -3.835 194 HA ARG 22 HA ARG 22 -6.329 -5.675 -4.846 195 1HB ARG 22 2HB ARG 22 -4.691 -6.327 -3.021 196 2HB ARG 22 1HB ARG 22 -5.689 -5.406 -1.894 197 1HG ARG 22 2HG ARG 22 -6.820 -7.358 -1.625 198 2HG ARG 22 1HG ARG 22 -7.572 -6.943 -3.166 199 1HD ARG 22 2HD ARG 22 -4.962 -8.216 -3.537 200 2HD ARG 22 1HD ARG 22 -6.110 -9.258 -2.673 201 HE ARG 22 HE ARG 22 -7.748 -8.697 -4.548 202 1HH1 ARG 22 2HH1 ARG 22 -6.656 -6.828 -6.286 203 2HH1 ARG 22 1HH1 ARG 22 -5.681 -7.714 -7.411 204 1HH2 ARG 22 1HH2 ARG 22 -5.488 -10.547 -5.419 205 2HH2 ARG 22 2HH2 ARG 22 -5.020 -9.819 -6.921 206 H ARG 23 H ARG 23 -8.119 -4.348 -5.438 207 HA ARG 23 HA ARG 23 -9.356 -2.524 -3.519 208 1HB ARG 23 2HB ARG 23 -10.927 -2.191 -5.376 209 2HB ARG 23 1HB ARG 23 -9.276 -2.204 -5.992 210 1HG ARG 23 2HG ARG 23 -9.732 -4.792 -6.272 211 2HG ARG 23 1HG ARG 23 -11.421 -4.280 -6.274 212 1HD ARG 23 2HD ARG 23 -10.880 -2.648 -8.101 213 2HD ARG 23 1HD ARG 23 -9.239 -3.319 -8.159 214 HE ARG 23 HE ARG 23 -10.156 -5.416 -8.937 215 1HH1 ARG 23 2HH1 ARG 23 -12.750 -5.150 -7.328 216 2HH1 ARG 23 1HH1 ARG 23 -13.911 -4.992 -8.604 217 1HH2 ARG 23 1HH2 ARG 23 -11.541 -4.272 -11.031 218 2HH2 ARG 23 2HH2 ARG 23 -13.227 -4.495 -10.700 219 H ALA 24 H ALA 24 -10.040 -3.815 -1.735 220 HA ALA 24 HA ALA 24 -11.924 -6.057 -2.302 221 1HB ALA 24 3HB ALA 24 -9.879 -6.203 -0.769 222 2HB ALA 24 2HB ALA 24 -10.755 -5.145 0.339 223 3HB ALA 24 1HB ALA 24 -11.405 -6.736 -0.061 224 H PHE 25 HN PHE 25 -13.961 -5.144 -2.625 225 HA PHE 25 HA PHE 25 -15.097 -2.811 -1.731 226 1HB PHE 25 2HB PHE 25 -16.065 -5.586 -2.243 227 2HB PHE 25 1HB PHE 25 -17.203 -4.464 -1.496 228 HD1 PHE 25 HD2 PHE 25 -14.944 -4.935 -4.421 229 HD2 PHE 25 HD1 PHE 25 -18.229 -2.728 -2.754 230 HE1 PHE 25 HE2 PHE 25 -15.352 -3.877 -6.627 231 HE2 PHE 25 HE1 PHE 25 -18.638 -1.670 -4.959 232 HZ PHE 25 HZ PHE 25 -17.199 -2.244 -6.896 No H/Q in entry = 232 Start of MODEL 19 1 1H PHE 1 2H PHE 1 -10.307 2.806 3.174 2 2H PHE 1 1H PHE 1 -9.085 3.614 2.313 3 3H PHE 1 3H PHE 1 -10.709 3.819 1.870 4 HA PHE 1 HA PHE 1 -10.827 1.842 0.770 5 1HB PHE 1 2HB PHE 1 -8.557 3.414 0.434 6 2HB PHE 1 1HB PHE 1 -7.905 1.778 0.541 7 HD1 PHE 1 HD1 PHE 1 -8.898 -0.033 -0.955 8 HD2 PHE 1 HD2 PHE 1 -9.681 4.153 -1.517 9 HE1 PHE 1 HE1 PHE 1 -9.644 -0.484 -3.277 10 HE2 PHE 1 HE2 PHE 1 -10.427 3.702 -3.839 11 HZ PHE 1 HZ PHE 1 -10.409 1.384 -4.719 12 H LYS 2 H LYS 2 -10.677 -0.418 0.921 13 HA LYS 2 HA LYS 2 -9.178 -1.470 3.297 14 1HB LYS 2 2HB LYS 2 -10.944 -3.303 3.100 15 2HB LYS 2 1HB LYS 2 -11.557 -1.706 3.530 16 1HG LYS 2 2HG LYS 2 -12.422 -1.319 1.377 17 2HG LYS 2 1HG LYS 2 -11.401 -2.558 0.646 18 1HD LYS 2 2HD LYS 2 -13.390 -3.725 0.736 19 2HD LYS 2 1HD LYS 2 -12.749 -4.135 2.326 20 1HE LYS 2 2HE LYS 2 -14.066 -2.367 3.373 21 2HE LYS 2 1HE LYS 2 -14.634 -1.813 1.784 22 1HZ LYS 2 1HZ LYS 2 -15.390 -4.191 1.446 23 2HZ LYS 2 3HZ LYS 2 -15.168 -4.406 3.113 24 3HZ LYS 2 2HZ LYS 2 -16.294 -3.267 2.548 25 H CYS 3 H CYS 3 -7.328 -1.469 1.586 26 HA CYS 3 HA CYS 3 -7.322 -3.217 -0.667 27 1HB CYS 3 2HB CYS 3 -5.643 -1.415 0.418 28 2HB CYS 3 1HB CYS 3 -4.869 -2.892 0.988 29 H ARG 4 H ARG 4 -5.123 -4.890 -0.156 30 HA ARG 4 HA ARG 4 -5.954 -6.721 2.032 31 1HB ARG 4 2HB ARG 4 -7.327 -7.568 0.336 32 2HB ARG 4 1HB ARG 4 -6.166 -7.176 -0.929 33 1HG ARG 4 2HG ARG 4 -5.225 -9.119 1.099 34 2HG ARG 4 1HG ARG 4 -6.521 -9.687 0.046 35 1HD ARG 4 2HD ARG 4 -4.531 -8.244 -1.501 36 2HD ARG 4 1HD ARG 4 -3.784 -9.580 -0.602 37 HE ARG 4 HE ARG 4 -6.135 -9.902 -2.429 38 1HH1 ARG 4 2HH1 ARG 4 -4.183 -11.411 -0.114 39 2HH1 ARG 4 1HH1 ARG 4 -3.913 -12.849 -1.041 40 1HH2 ARG 4 1HH2 ARG 4 -5.461 -11.623 -3.891 41 2HH2 ARG 4 2HH2 ARG 4 -4.637 -12.970 -3.179 42 H ARG 5 H ARG 5 -3.651 -5.962 -0.570 43 HA ARG 5 HA ARG 5 -1.494 -7.138 1.123 44 1HB ARG 5 2HB ARG 5 -2.057 -8.923 -0.343 45 2HB ARG 5 1HB ARG 5 -2.240 -7.834 -1.719 46 1HG ARG 5 2HG ARG 5 0.137 -7.406 -1.784 47 2HG ARG 5 1HG ARG 5 0.385 -8.285 -0.274 48 1HD ARG 5 2HD ARG 5 0.596 -10.224 -1.422 49 2HD ARG 5 1HD ARG 5 -1.007 -9.988 -2.147 50 HE ARG 5 HE ARG 5 1.392 -8.577 -3.247 51 1HH1 ARG 5 2HH1 ARG 5 -1.818 -9.258 -3.794 52 2HH1 ARG 5 1HH1 ARG 5 -1.614 -9.859 -5.406 53 1HH2 ARG 5 1HH2 ARG 5 1.849 -9.913 -5.230 54 2HH2 ARG 5 2HH2 ARG 5 0.462 -10.230 -6.218 55 H TRP 6 H TRP 6 -0.719 -4.970 1.487 56 HA TRP 6 HA TRP 6 -0.194 -3.112 -0.636 57 1HB TRP 6 2HB TRP 6 0.789 -3.432 2.214 58 2HB TRP 6 1HB TRP 6 1.061 -1.991 1.232 59 HD1 TRP 6 HD1 TRP 6 -1.849 -4.073 2.618 60 HE1 TRP 6 HE1 TRP 6 -3.883 -2.508 2.862 61 HE3 TRP 6 HE3 TRP 6 0.103 0.113 0.610 62 HZ2 TRP 6 HZ2 TRP 6 -4.578 0.227 2.275 63 HZ3 TRP 6 HZ3 TRP 6 -1.231 2.216 0.446 64 HH2 TRP 6 HH2 TRP 6 -3.571 2.270 1.277 65 H GLN 7 H GLN 7 1.251 -3.831 -2.235 66 HA GLN 7 HA GLN 7 3.656 -5.373 -1.477 67 1HB GLN 7 2HB GLN 7 2.543 -6.114 -3.433 68 2HB GLN 7 1HB GLN 7 2.318 -4.470 -4.030 69 1HG GLN 7 2HG GLN 7 4.133 -5.749 -5.223 70 2HG GLN 7 1HG GLN 7 4.684 -4.242 -4.487 71 1HE2 GLN 7 2HE2 GLN 7 7.181 -5.987 -2.738 72 2HE2 GLN 7 1HE2 GLN 7 6.742 -4.625 -3.649 73 H TRP 8 H TRP 8 5.277 -4.098 -0.610 74 HA TRP 8 HA TRP 8 5.749 -1.381 -0.843 75 1HB TRP 8 2HB TRP 8 7.459 -3.812 -0.509 76 2HB TRP 8 1HB TRP 8 8.236 -2.233 -0.643 77 HD1 TRP 8 HD1 TRP 8 6.463 -4.414 1.738 78 HE1 TRP 8 HE1 TRP 8 6.020 -3.182 3.950 79 HE3 TRP 8 HE3 TRP 8 7.576 0.307 0.312 80 HZ2 TRP 8 HZ2 TRP 8 6.132 -0.513 4.984 81 HZ3 TRP 8 HZ3 TRP 8 7.408 2.201 1.908 82 HH2 TRP 8 HH2 TRP 8 6.683 1.793 4.246 83 H ARG 9 H ARG 9 5.556 -0.370 -2.859 84 HA ARG 9 HA ARG 9 6.724 -1.518 -5.284 85 1HB ARG 9 2HB ARG 9 5.250 0.970 -4.460 86 2HB ARG 9 1HB ARG 9 6.044 0.923 -6.034 87 1HG ARG 9 2HG ARG 9 4.788 -1.483 -6.064 88 2HG ARG 9 1HG ARG 9 3.659 -0.555 -5.077 89 1HD ARG 9 2HD ARG 9 3.173 -0.434 -7.556 90 2HD ARG 9 1HD ARG 9 3.475 1.154 -6.823 91 HE ARG 9 HE ARG 9 5.956 -0.010 -7.694 92 1HH1 ARG 9 2HH1 ARG 9 3.208 1.850 -8.578 93 2HH1 ARG 9 1HH1 ARG 9 3.856 2.338 -10.108 94 1HH2 ARG 9 1HH2 ARG 9 6.749 0.456 -9.783 95 2HH2 ARG 9 2HH2 ARG 9 5.861 1.549 -10.790 96 H MET 10 H MET 10 8.009 0.485 -6.565 97 HA MET 10 HA MET 10 10.527 0.698 -5.081 98 1HB MET 10 2HB MET 10 9.962 2.086 -7.679 99 2HB MET 10 1HB MET 10 11.418 1.246 -7.164 100 1HG MET 10 2HG MET 10 9.746 -0.848 -7.155 101 2HG MET 10 1HG MET 10 8.923 0.138 -8.364 102 1HE MET 10 2HE MET 10 10.265 -2.673 -8.394 103 2HE MET 10 1HE MET 10 11.690 -2.845 -9.415 104 3HE MET 10 3HE MET 10 11.862 -2.343 -7.727 105 H LYS 11 H LYS 11 11.536 2.679 -4.523 106 HA LYS 11 HA LYS 11 10.163 5.252 -4.836 107 1HB LYS 11 2HB LYS 11 9.314 3.609 -2.798 108 2HB LYS 11 1HB LYS 11 10.538 4.590 -1.994 109 1HG LYS 11 2HG LYS 11 8.305 5.649 -1.859 110 2HG LYS 11 1HG LYS 11 9.439 6.642 -2.776 111 1HD LYS 11 2HD LYS 11 8.471 6.045 -4.848 112 2HD LYS 11 1HD LYS 11 7.635 4.654 -4.154 113 1HE LYS 11 2HE LYS 11 6.592 6.683 -2.639 114 2HE LYS 11 1HE LYS 11 6.818 7.495 -4.202 115 1HZ LYS 11 2HZ LYS 11 5.917 5.171 -5.048 116 2HZ LYS 11 1HZ LYS 11 5.146 5.193 -3.533 117 3HZ LYS 11 3HZ LYS 11 4.868 6.445 -4.644 118 H LYS 12 H LYS 12 11.416 6.419 -2.540 119 HA LYS 12 HA LYS 12 13.954 7.149 -3.540 120 1HB LYS 12 2HB LYS 12 13.315 6.989 -0.594 121 2HB LYS 12 1HB LYS 12 14.258 8.210 -1.440 122 1HG LYS 12 2HG LYS 12 12.374 9.453 -1.487 123 2HG LYS 12 1HG LYS 12 11.787 8.322 -2.706 124 1HD LYS 12 2HD LYS 12 10.288 7.411 -1.283 125 2HD LYS 12 1HD LYS 12 11.483 7.282 0.008 126 1HE LYS 12 2HE LYS 12 10.984 9.393 0.867 127 2HE LYS 12 1HE LYS 12 10.387 9.995 -0.693 128 1HZ LYS 12 3HZ LYS 12 8.566 8.353 -0.522 129 2HZ LYS 12 2HZ LYS 12 9.090 7.964 1.046 130 3HZ LYS 12 1HZ LYS 12 8.512 9.525 0.703 131 H LEU 13 H LEU 13 15.881 6.724 -1.652 132 HA LEU 13 HA LEU 13 16.570 3.936 -2.119 133 1HB LEU 13 2HB LEU 13 17.875 6.480 -1.472 134 2HB LEU 13 1HB LEU 13 18.614 5.078 -0.688 135 HG LEU 13 HG LEU 13 17.941 4.341 -3.346 136 1HD1 LEU 13 1HD1 LEU 13 18.377 7.085 -3.250 137 2HD1 LEU 13 3HD1 LEU 13 19.954 6.437 -3.699 138 3HD1 LEU 13 2HD1 LEU 13 18.538 6.069 -4.683 139 1HD2 LEU 13 1HD2 LEU 13 19.752 3.401 -1.932 140 2HD2 LEU 13 3HD2 LEU 13 20.369 3.937 -3.496 141 3HD2 LEU 13 2HD2 LEU 13 20.630 4.926 -2.059 142 H GLY 14 H GLY 14 17.176 2.462 -0.444 143 1HA GLY 14 2HA GLY 14 16.737 1.357 1.578 144 2HA GLY 14 1HA GLY 14 17.194 2.896 2.313 145 H ALA 15 H ALA 15 14.478 2.893 0.147 146 HA ALA 15 HA ALA 15 12.518 2.521 2.331 147 1HB ALA 15 2HB ALA 15 13.681 4.937 2.152 148 2HB ALA 15 1HB ALA 15 12.403 5.162 0.957 149 3HB ALA 15 3HB ALA 15 11.992 4.744 2.621 150 HA PRO 16 HA PRO 16 10.650 1.378 -1.632 151 1HB PRO 16 2HB PRO 16 9.030 -0.560 -0.543 152 2HB PRO 16 1HB PRO 16 10.732 -0.838 -0.977 153 1HG PRO 16 2HG PRO 16 9.501 -0.399 1.680 154 2HG PRO 16 1HG PRO 16 10.897 -1.385 1.229 155 1HD PRO 16 2HD PRO 16 11.018 1.115 2.421 156 2HD PRO 16 1HD PRO 16 12.345 0.329 1.542 157 H SER 17 H SER 17 8.068 0.981 -1.981 158 HA SER 17 HA SER 17 6.571 2.942 -0.277 159 1HB SER 17 2HB SER 17 7.473 3.215 -2.971 160 2HB SER 17 1HB SER 17 5.719 3.058 -3.014 161 HG SER 17 HG SER 17 6.854 4.709 -1.067 162 H ILE 18 H ILE 18 5.306 1.289 0.724 163 HA ILE 18 HA ILE 18 4.041 -0.827 -0.841 164 HB ILE 18 HB ILE 18 4.772 -0.434 1.770 165 1HG1 ILE 18 2HG1 ILE 18 2.641 -2.354 0.799 166 2HG1 ILE 18 1HG1 ILE 18 4.373 -2.581 0.584 167 1HG2 ILE 18 2HG2 ILE 18 1.762 -0.152 1.641 168 2HG2 ILE 18 1HG2 ILE 18 2.675 -0.519 3.105 169 3HG2 ILE 18 3HG2 ILE 18 2.901 1.029 2.290 170 1HD1 ILE 18 2HD1 ILE 18 4.221 -2.067 3.273 171 2HD1 ILE 18 1HD1 ILE 18 2.716 -2.943 2.993 172 3HD1 ILE 18 3HD1 ILE 18 4.259 -3.684 2.569 173 H THR 19 H THR 19 2.309 -0.454 -2.124 174 HA THR 19 HA THR 19 0.405 1.737 -1.370 175 HB THR 19 HB THR 19 1.734 1.866 -3.524 176 HG1 THR 19 HG1 THR 19 -0.354 2.838 -3.229 177 1HG2 THR 19 3HG2 THR 19 0.068 -0.588 -4.121 178 2HG2 THR 19 2HG2 THR 19 0.886 0.359 -5.364 179 3HG2 THR 19 1HG2 THR 19 1.828 -0.466 -4.121 180 H CYS 20 H CYS 20 -1.642 0.855 -3.153 181 HA CYS 20 HA CYS 20 -2.643 -1.512 -1.630 182 1HB CYS 20 2HB CYS 20 -3.959 0.570 -1.623 183 2HB CYS 20 1HB CYS 20 -4.000 0.564 -3.386 184 H VAL 21 H VAL 21 -2.790 -3.477 -2.689 185 HA VAL 21 HA VAL 21 -2.682 -3.426 -5.677 186 HB VAL 21 HB VAL 21 -1.081 -5.130 -5.634 187 1HG1 VAL 21 2HG1 VAL 21 -0.718 -3.677 -2.997 188 2HG1 VAL 21 1HG1 VAL 21 0.511 -4.694 -3.746 189 3HG1 VAL 21 3HG1 VAL 21 -0.030 -3.226 -4.558 190 1HG2 VAL 21 2HG2 VAL 21 -2.403 -5.902 -3.044 191 2HG2 VAL 21 1HG2 VAL 21 -2.123 -6.882 -4.483 192 3HG2 VAL 21 3HG2 VAL 21 -0.780 -6.487 -3.410 193 H ARG 22 H ARG 22 -4.947 -3.545 -3.766 194 HA ARG 22 HA ARG 22 -6.445 -5.675 -5.109 195 1HB ARG 22 2HB ARG 22 -5.110 -6.091 -2.580 196 2HB ARG 22 1HB ARG 22 -6.855 -6.232 -2.367 197 1HG ARG 22 2HG ARG 22 -5.633 -7.569 -4.744 198 2HG ARG 22 1HG ARG 22 -5.386 -8.313 -3.164 199 1HD ARG 22 2HD ARG 22 -7.409 -9.306 -3.696 200 2HD ARG 22 1HD ARG 22 -8.042 -7.801 -2.998 201 HE ARG 22 HE ARG 22 -7.525 -7.124 -5.630 202 1HH1 ARG 22 1HH2 ARG 22 -8.085 -10.120 -6.031 203 2HH1 ARG 22 2HH2 ARG 22 -9.773 -10.082 -6.417 204 1HH2 ARG 22 2HH1 ARG 22 -10.234 -6.842 -5.269 205 2HH2 ARG 22 1HH1 ARG 22 -10.990 -8.225 -5.987 206 H ARG 23 H ARG 23 -7.921 -3.970 -5.674 207 HA ARG 23 HA ARG 23 -9.043 -2.230 -3.604 208 1HB ARG 23 2HB ARG 23 -9.666 -2.790 -6.522 209 2HB ARG 23 1HB ARG 23 -10.484 -1.546 -5.578 210 1HG ARG 23 2HG ARG 23 -8.249 -0.535 -5.070 211 2HG ARG 23 1HG ARG 23 -7.517 -1.709 -6.162 212 1HD ARG 23 2HD ARG 23 -9.807 -0.281 -7.347 213 2HD ARG 23 1HD ARG 23 -8.430 0.766 -6.950 214 HE ARG 23 HE ARG 23 -7.421 -1.616 -8.145 215 1HH1 ARG 23 1HH1 ARG 23 -9.222 0.257 -10.983 216 2HH1 ARG 23 2HH1 ARG 23 -10.004 -0.544 -9.661 217 1HH2 ARG 23 1HH2 ARG 23 -6.078 0.165 -9.523 218 2HH2 ARG 23 2HH2 ARG 23 -6.999 0.659 -10.904 219 H ALA 24 H ALA 24 -9.459 -4.752 -2.681 220 HA ALA 24 HA ALA 24 -11.788 -6.150 -3.502 221 1HB ALA 24 1HB ALA 24 -9.825 -6.323 -1.560 222 2HB ALA 24 3HB ALA 24 -11.280 -6.034 -0.607 223 3HB ALA 24 2HB ALA 24 -11.205 -7.414 -1.701 224 H PHE 25 HN PHE 25 -13.832 -5.306 -3.627 225 HA PHE 25 HA PHE 25 -14.838 -2.911 -2.738 226 1HB PHE 25 2HB PHE 25 -16.029 -5.665 -3.019 227 2HB PHE 25 1HB PHE 25 -17.039 -4.294 -2.563 228 HD1 PHE 25 HD1 PHE 25 -16.879 -2.168 -4.056 229 HD2 PHE 25 HD2 PHE 25 -15.548 -6.063 -5.282 230 HE1 PHE 25 HE1 PHE 25 -16.996 -1.460 -6.430 231 HE2 PHE 25 HE2 PHE 25 -15.665 -5.356 -7.657 232 HZ PHE 25 HZ PHE 25 -16.389 -3.054 -8.230 No H/Q in entry = 232 Start of MODEL 20 1 1H PHE 1 3H PHE 1 -12.722 2.517 2.017 2 2H PHE 1 2H PHE 1 -11.361 3.526 1.891 3 3H PHE 1 1H PHE 1 -12.644 3.683 0.789 4 HA PHE 1 HA PHE 1 -12.171 1.544 -0.178 5 1HB PHE 1 2HB PHE 1 -11.001 3.628 -0.895 6 2HB PHE 1 1HB PHE 1 -9.701 3.262 0.240 7 HD1 PHE 1 HD1 PHE 1 -8.660 0.844 0.025 8 HD2 PHE 1 HD2 PHE 1 -10.839 2.844 -3.090 9 HE1 PHE 1 HE1 PHE 1 -7.597 -0.629 -1.665 10 HE2 PHE 1 HE2 PHE 1 -9.777 1.371 -4.779 11 HZ PHE 1 HZ PHE 1 -8.156 -0.365 -4.066 12 H LYS 2 H LYS 2 -11.010 -0.442 -0.075 13 HA LYS 2 HA LYS 2 -9.227 -0.858 2.287 14 1HB LYS 2 2HB LYS 2 -11.853 -1.496 2.357 15 2HB LYS 2 1HB LYS 2 -11.220 -2.969 1.621 16 1HG LYS 2 2HG LYS 2 -9.472 -2.235 3.758 17 2HG LYS 2 1HG LYS 2 -11.126 -2.196 4.370 18 1HD LYS 2 2HD LYS 2 -11.228 -4.488 2.935 19 2HD LYS 2 1HD LYS 2 -9.525 -4.499 3.396 20 1HE LYS 2 2HE LYS 2 -10.230 -4.123 5.786 21 2HE LYS 2 1HE LYS 2 -11.913 -4.338 5.265 22 1HZ LYS 2 1HZ LYS 2 -11.025 -6.437 4.127 23 2HZ LYS 2 3HZ LYS 2 -9.690 -6.281 5.161 24 3HZ LYS 2 2HZ LYS 2 -11.246 -6.483 5.811 25 H CYS 3 H CYS 3 -7.346 -1.570 1.350 26 HA CYS 3 HA CYS 3 -7.344 -2.987 -1.224 27 1HB CYS 3 2HB CYS 3 -5.669 -1.265 -0.012 28 2HB CYS 3 1HB CYS 3 -4.930 -2.778 0.504 29 H ARG 4 H ARG 4 -5.168 -4.710 -0.727 30 HA ARG 4 HA ARG 4 -5.999 -6.607 1.381 31 1HB ARG 4 2HB ARG 4 -7.533 -7.322 -0.231 32 2HB ARG 4 1HB ARG 4 -6.453 -6.936 -1.568 33 1HG ARG 4 2HG ARG 4 -5.687 -9.083 0.393 34 2HG ARG 4 1HG ARG 4 -6.823 -9.446 -0.908 35 1HD ARG 4 2HD ARG 4 -4.785 -8.037 -2.198 36 2HD ARG 4 1HD ARG 4 -3.926 -9.086 -1.053 37 HE ARG 4 HE ARG 4 -6.117 -10.342 -2.597 38 1HH1 ARG 4 1HH2 ARG 4 -4.702 -12.462 -1.804 39 2HH1 ARG 4 2HH2 ARG 4 -3.344 -12.654 -2.862 40 1HH2 ARG 4 2HH1 ARG 4 -3.518 -9.423 -4.107 41 2HH2 ARG 4 1HH1 ARG 4 -2.673 -10.934 -4.165 42 H ARG 5 H ARG 5 -3.805 -5.828 -1.307 43 HA ARG 5 HA ARG 5 -1.691 -7.392 0.127 44 1HB ARG 5 2HB ARG 5 -2.936 -7.873 -2.425 45 2HB ARG 5 1HB ARG 5 -1.220 -7.539 -2.658 46 1HG ARG 5 2HG ARG 5 -1.560 -9.248 -0.363 47 2HG ARG 5 1HG ARG 5 -2.391 -9.953 -1.750 48 1HD ARG 5 2HD ARG 5 -0.058 -9.133 -2.923 49 2HD ARG 5 1HD ARG 5 0.508 -9.574 -1.300 50 HE ARG 5 HE ARG 5 -1.352 -11.527 -2.400 51 1HH1 ARG 5 2HH1 ARG 5 1.239 -10.811 -4.120 52 2HH1 ARG 5 1HH1 ARG 5 2.214 -12.182 -3.703 53 1HH2 ARG 5 1HH2 ARG 5 0.189 -13.150 -1.059 54 2HH2 ARG 5 2HH2 ARG 5 1.619 -13.506 -1.970 55 H TRP 6 H TRP 6 -1.109 -5.108 0.856 56 HA TRP 6 HA TRP 6 -0.242 -3.117 -0.996 57 1HB TRP 6 2HB TRP 6 0.450 -3.759 1.887 58 2HB TRP 6 1HB TRP 6 0.881 -2.250 1.083 59 HD1 TRP 6 HD1 TRP 6 -2.205 -4.277 2.062 60 HE1 TRP 6 HE1 TRP 6 -4.198 -2.655 2.248 61 HE3 TRP 6 HE3 TRP 6 0.035 -0.046 0.479 62 HZ2 TRP 6 HZ2 TRP 6 -4.754 0.132 1.788 63 HZ3 TRP 6 HZ3 TRP 6 -1.213 2.107 0.351 64 HH2 TRP 6 HH2 TRP 6 -3.609 2.195 1.005 65 H GLN 7 H GLN 7 1.207 -4.031 -2.558 66 HA GLN 7 HA GLN 7 3.505 -5.645 -1.685 67 1HB GLN 7 2HB GLN 7 2.540 -6.261 -3.747 68 2HB GLN 7 1HB GLN 7 2.379 -4.588 -4.276 69 1HG GLN 7 2HG GLN 7 4.724 -4.383 -4.673 70 2HG GLN 7 1HG GLN 7 5.074 -5.877 -3.802 71 1HE2 GLN 7 2HE2 GLN 7 5.207 -7.062 -7.223 72 2HE2 GLN 7 1HE2 GLN 7 6.178 -6.328 -6.041 73 H TRP 8 H TRP 8 5.028 -4.421 -0.561 74 HA TRP 8 HA TRP 8 5.671 -1.741 -0.692 75 1HB TRP 8 2HB TRP 8 7.190 -4.268 -0.223 76 2HB TRP 8 1HB TRP 8 8.090 -2.751 -0.293 77 HD1 TRP 8 HD1 TRP 8 6.017 -4.790 1.950 78 HE1 TRP 8 HE1 TRP 8 5.470 -3.509 4.111 79 HE3 TRP 8 HE3 TRP 8 7.481 -0.149 0.574 80 HZ2 TRP 8 HZ2 TRP 8 5.642 -0.837 5.129 81 HZ3 TRP 8 HZ3 TRP 8 7.292 1.770 2.139 82 HH2 TRP 8 HH2 TRP 8 6.370 1.429 4.417 83 H ARG 9 H ARG 9 5.786 -0.655 -2.669 84 HA ARG 9 HA ARG 9 7.102 -1.824 -5.007 85 1HB ARG 9 2HB ARG 9 5.901 0.856 -4.272 86 2HB ARG 9 1HB ARG 9 6.643 0.567 -5.845 87 1HG ARG 9 2HG ARG 9 5.095 -1.508 -5.967 88 2HG ARG 9 1HG ARG 9 4.200 -0.741 -4.655 89 1HD ARG 9 2HD ARG 9 3.549 1.080 -5.987 90 2HD ARG 9 1HD ARG 9 4.877 0.832 -7.139 91 HE ARG 9 HE ARG 9 3.597 -1.471 -7.515 92 1HH1 ARG 9 2HH1 ARG 9 1.120 -1.690 -6.968 93 2HH1 ARG 9 1HH1 ARG 9 0.170 -0.525 -7.827 94 1HH2 ARG 9 1HH2 ARG 9 2.878 1.489 -8.626 95 2HH2 ARG 9 2HH2 ARG 9 1.164 1.275 -8.765 96 H MET 10 H MET 10 8.754 -0.070 -6.091 97 HA MET 10 HA MET 10 10.855 0.362 -4.016 98 1HB MET 10 2HB MET 10 11.755 0.627 -6.755 99 2HB MET 10 1HB MET 10 12.282 -0.504 -5.524 100 1HG MET 10 2HG MET 10 9.837 -0.879 -7.277 101 2HG MET 10 1HG MET 10 11.391 -1.667 -7.523 102 1HE MET 10 3HE MET 10 8.587 -2.578 -7.328 103 2HE MET 10 2HE MET 10 9.313 -4.168 -7.105 104 3HE MET 10 1HE MET 10 8.118 -3.582 -5.949 105 H LYS 11 H LYS 11 11.596 2.401 -3.652 106 HA LYS 11 HA LYS 11 10.795 4.582 -5.531 107 1HB LYS 11 2HB LYS 11 10.468 5.873 -3.313 108 2HB LYS 11 1HB LYS 11 9.224 4.712 -3.761 109 1HG LYS 11 2HG LYS 11 9.727 3.330 -2.023 110 2HG LYS 11 1HG LYS 11 11.464 3.586 -2.200 111 1HD LYS 11 2HD LYS 11 11.428 5.025 -0.473 112 2HD LYS 11 1HD LYS 11 10.304 6.055 -1.360 113 1HE LYS 11 2HE LYS 11 8.652 4.014 -0.505 114 2HE LYS 11 1HE LYS 11 9.766 4.206 0.864 115 1HZ LYS 11 2HZ LYS 11 9.434 6.693 0.481 116 2HZ LYS 11 1HZ LYS 11 8.065 6.254 -0.424 117 3HZ LYS 11 3HZ LYS 11 8.162 5.843 1.220 118 H LYS 12 H LYS 12 11.991 6.680 -4.228 119 HA LYS 12 HA LYS 12 14.757 6.424 -4.869 120 1HB LYS 12 2HB LYS 12 13.589 8.341 -2.846 121 2HB LYS 12 1HB LYS 12 14.919 8.623 -3.966 122 1HG LYS 12 2HG LYS 12 13.059 8.080 -5.783 123 2HG LYS 12 1HG LYS 12 11.974 8.604 -4.494 124 1HD LYS 12 2HD LYS 12 14.257 10.390 -4.743 125 2HD LYS 12 1HD LYS 12 13.370 10.265 -6.262 126 1HE LYS 12 2HE LYS 12 11.574 11.390 -5.427 127 2HE LYS 12 1HE LYS 12 11.630 10.505 -3.890 128 1HZ LYS 12 2HZ LYS 12 13.602 12.581 -4.678 129 2HZ LYS 12 1HZ LYS 12 12.252 12.893 -3.694 130 3HZ LYS 12 3HZ LYS 12 13.458 11.825 -3.164 131 H LEU 13 H LEU 13 16.168 7.396 -2.710 132 HA LEU 13 HA LEU 13 16.813 5.066 -1.228 133 1HB LEU 13 2HB LEU 13 18.328 6.553 -0.086 134 2HB LEU 13 1HB LEU 13 18.210 7.122 -1.751 135 HG LEU 13 HG LEU 13 16.105 8.327 -0.212 136 1HD1 LEU 13 3HD1 LEU 13 17.922 7.759 1.599 137 2HD1 LEU 13 2HD1 LEU 13 18.807 9.095 0.861 138 3HD1 LEU 13 1HD1 LEU 13 17.212 9.373 1.562 139 1HD2 LEU 13 1HD2 LEU 13 17.504 9.027 -2.339 140 2HD2 LEU 13 3HD2 LEU 13 16.882 10.267 -1.250 141 3HD2 LEU 13 2HD2 LEU 13 18.571 9.768 -1.145 142 H GLY 14 H GLY 14 16.716 4.975 1.238 143 1HA GLY 14 2HA GLY 14 15.588 5.754 3.290 144 2HA GLY 14 1HA GLY 14 14.220 6.232 2.286 145 H ALA 15 H ALA 15 13.218 4.355 1.033 146 HA ALA 15 HA ALA 15 13.539 1.643 1.982 147 1HB ALA 15 3HB ALA 15 12.371 3.375 3.792 148 2HB ALA 15 2HB ALA 15 10.971 2.629 3.021 149 3HB ALA 15 1HB ALA 15 12.186 1.621 3.808 150 HA PRO 16 HA PRO 16 10.659 0.765 -1.228 151 1HB PRO 16 2HB PRO 16 8.915 -1.081 -0.167 152 2HB PRO 16 1HB PRO 16 10.610 -1.450 -0.560 153 1HG PRO 16 2HG PRO 16 9.357 -0.869 2.068 154 2HG PRO 16 1HG PRO 16 10.651 -2.003 1.659 155 1HD PRO 16 2HD PRO 16 11.055 0.444 2.829 156 2HD PRO 16 1HD PRO 16 12.275 -0.418 1.868 157 H SER 17 H SER 17 8.129 0.583 -1.708 158 HA SER 17 HA SER 17 6.638 2.546 -0.001 159 1HB SER 17 2HB SER 17 7.748 2.967 -2.554 160 2HB SER 17 1HB SER 17 6.026 2.731 -2.838 161 HG SER 17 HG SER 17 6.242 4.855 -2.356 162 H ILE 18 H ILE 18 5.235 0.940 0.859 163 HA ILE 18 HA ILE 18 4.002 -1.094 -0.818 164 HB ILE 18 HB ILE 18 4.516 -0.711 1.856 165 1HG1 ILE 18 2HG1 ILE 18 2.471 -2.594 0.654 166 2HG1 ILE 18 1HG1 ILE 18 4.213 -2.854 0.656 167 1HG2 ILE 18 1HG2 ILE 18 2.541 0.804 2.053 168 2HG2 ILE 18 3HG2 ILE 18 1.511 -0.528 1.529 169 3HG2 ILE 18 2HG2 ILE 18 2.400 -0.646 3.048 170 1HD1 ILE 18 2HD1 ILE 18 3.749 -2.336 3.302 171 2HD1 ILE 18 1HD1 ILE 18 2.260 -3.166 2.847 172 3HD1 ILE 18 3HD1 ILE 18 3.819 -3.956 2.607 173 H THR 19 H THR 19 2.465 -0.584 -2.288 174 HA THR 19 HA THR 19 0.620 1.703 -1.728 175 HB THR 19 HB THR 19 1.990 1.802 -3.772 176 HG1 THR 19 HG1 THR 19 0.343 2.467 -4.908 177 1HG2 THR 19 3HG2 THR 19 1.455 -0.988 -3.816 178 2HG2 THR 19 2HG2 THR 19 0.763 -0.302 -5.286 179 3HG2 THR 19 1HG2 THR 19 2.472 -0.065 -4.922 180 H CYS 20 H CYS 20 -1.387 0.878 -3.576 181 HA CYS 20 HA CYS 20 -2.564 -1.425 -2.066 182 1HB CYS 20 2HB CYS 20 -3.731 0.738 -1.949 183 2HB CYS 20 1HB CYS 20 -3.790 0.817 -3.710 184 H VAL 21 H VAL 21 -2.531 -3.341 -3.206 185 HA VAL 21 HA VAL 21 -2.624 -3.177 -6.189 186 HB VAL 21 HB VAL 21 -1.181 -5.034 -6.240 187 1HG1 VAL 21 2HG1 VAL 21 -0.569 -3.597 -3.643 188 2HG1 VAL 21 1HG1 VAL 21 0.544 -4.690 -4.461 189 3HG1 VAL 21 3HG1 VAL 21 0.048 -3.190 -5.244 190 1HG2 VAL 21 2HG2 VAL 21 -2.258 -5.658 -3.481 191 2HG2 VAL 21 1HG2 VAL 21 -2.437 -6.613 -4.952 192 3HG2 VAL 21 3HG2 VAL 21 -0.863 -6.489 -4.166 193 H ARG 22 H ARG 22 -4.866 -3.163 -4.293 194 HA ARG 22 HA ARG 22 -6.520 -5.192 -5.614 195 1HB ARG 22 2HB ARG 22 -5.196 -5.689 -3.107 196 2HB ARG 22 1HB ARG 22 -6.939 -5.647 -2.838 197 1HG ARG 22 2HG ARG 22 -5.528 -7.307 -4.949 198 2HG ARG 22 1HG ARG 22 -6.185 -7.923 -3.433 199 1HD ARG 22 2HD ARG 22 -8.425 -7.507 -4.098 200 2HD ARG 22 1HD ARG 22 -7.919 -6.424 -5.410 201 HE ARG 22 HE ARG 22 -6.792 -9.094 -5.681 202 1HH1 ARG 22 1HH2 ARG 22 -8.475 -6.760 -7.289 203 2HH1 ARG 22 2HH2 ARG 22 -9.534 -7.825 -8.149 204 1HH2 ARG 22 2HH1 ARG 22 -8.619 -10.632 -6.332 205 2HH2 ARG 22 1HH1 ARG 22 -9.617 -10.017 -7.607 206 H ARG 23 H ARG 23 -8.501 -4.207 -5.885 207 HA ARG 23 HA ARG 23 -9.191 -1.941 -4.072 208 1HB ARG 23 2HB ARG 23 -10.206 -2.781 -6.810 209 2HB ARG 23 1HB ARG 23 -10.624 -1.289 -5.974 210 1HG ARG 23 2HG ARG 23 -8.174 -0.712 -5.924 211 2HG ARG 23 1HG ARG 23 -7.882 -2.117 -6.948 212 1HD ARG 23 2HD ARG 23 -9.394 -1.175 -8.674 213 2HD ARG 23 1HD ARG 23 -9.655 0.251 -7.651 214 HE ARG 23 HE ARG 23 -7.196 0.685 -7.816 215 1HH1 ARG 23 1HH2 ARG 23 -8.983 -0.383 -10.437 216 2HH1 ARG 23 2HH2 ARG 23 -7.624 -0.754 -11.444 217 1HH2 ARG 23 2HH1 ARG 23 -5.290 -0.287 -8.922 218 2HH2 ARG 23 1HH1 ARG 23 -5.533 -0.700 -10.587 219 H ALA 24 H ALA 24 -9.670 -4.284 -2.799 220 HA ALA 24 HA ALA 24 -12.234 -5.500 -3.381 221 1HB ALA 24 1HB ALA 24 -10.001 -5.900 -1.717 222 2HB ALA 24 3HB ALA 24 -11.357 -5.662 -0.616 223 3HB ALA 24 2HB ALA 24 -11.423 -6.936 -1.832 224 H PHE 25 HN PHE 25 -14.249 -4.776 -2.788 225 HA PHE 25 HA PHE 25 -14.939 -2.247 -1.973 226 1HB PHE 25 2HB PHE 25 -16.113 -4.972 -1.667 227 2HB PHE 25 1HB PHE 25 -16.894 -3.658 -0.788 228 HD1 PHE 25 HD1 PHE 25 -15.975 -4.934 -4.131 229 HD2 PHE 25 HD2 PHE 25 -18.028 -1.856 -1.949 230 HE1 PHE 25 HE1 PHE 25 -17.068 -4.179 -6.225 231 HE2 PHE 25 HE2 PHE 25 -19.122 -1.101 -4.043 232 HZ PHE 25 HZ PHE 25 -18.642 -2.263 -6.181 No H/Q in entry = 232
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