NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
5697 | 1hth | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H SER 1 HT3 SER 1 18.398 13.769 13.769 2 2H SER 1 HT2 SER 1 19.057 15.330 15.330 3 3H SER 1 HT1 SER 1 17.842 15.002 15.002 4 HA SER 1 HA SER 1 16.172 15.054 15.054 5 1HB SER 1 HB2 SER 1 16.685 17.243 17.243 6 2HB SER 1 HB1 SER 1 18.383 16.892 16.892 7 HG SER 1 HG SER 1 17.890 16.349 16.349 8 H VAL 2 HN VAL 2 15.438 14.700 14.700 9 HA VAL 2 HA VAL 2 17.130 12.610 12.610 10 HB VAL 2 HB VAL 2 15.089 11.681 11.681 11 1HG1 VAL 2 HG12 VAL 2 14.750 12.501 12.501 12 2HG1 VAL 2 HG11 VAL 2 13.818 11.233 11.233 13 3HG1 VAL 2 HG13 VAL 2 15.560 11.050 11.050 14 1HG2 VAL 2 HG21 VAL 2 13.770 14.151 14.151 15 2HG2 VAL 2 HG23 VAL 2 13.926 13.759 13.759 16 3HG2 VAL 2 HG22 VAL 2 12.892 12.778 12.778 17 H SER 3 HN SER 3 17.606 12.811 12.811 18 HA SER 3 HA SER 3 17.214 15.518 15.518 19 1HB SER 3 HB2 SER 3 19.331 13.757 13.757 20 2HB SER 3 HB1 SER 3 18.616 13.543 13.543 21 HG SER 3 HG SER 3 19.743 15.817 15.817 22 H GLU 4 HN GLU 4 16.538 15.738 15.738 23 HA GLU 4 HA GLU 4 14.053 14.398 14.398 24 1HB GLU 4 HB2 GLU 4 15.842 16.228 16.228 25 2HB GLU 4 HB1 GLU 4 14.491 15.431 15.431 26 1HG GLU 4 HG2 GLU 4 13.667 17.543 17.543 27 2HG GLU 4 HG1 GLU 4 13.007 16.312 16.312 28 H ILE 5 HN ILE 5 17.191 14.170 14.170 29 HA ILE 5 HA ILE 5 16.282 11.700 11.700 30 HB ILE 5 HB ILE 5 18.500 11.828 11.828 31 1HG1 ILE 5 HG12 ILE 5 19.376 14.399 14.399 32 2HG1 ILE 5 HG11 ILE 5 18.969 13.687 13.687 33 1HG2 ILE 5 HG21 ILE 5 16.310 13.309 13.309 34 2HG2 ILE 5 HG23 ILE 5 17.451 14.612 14.612 35 3HG2 ILE 5 HG22 ILE 5 17.783 13.457 13.457 36 1HD1 ILE 5 HD12 ILE 5 20.359 11.764 11.764 37 2HD1 ILE 5 HD11 ILE 5 21.309 13.240 13.240 38 3HD1 ILE 5 HD13 ILE 5 20.783 12.356 12.356 39 H GLN 6 HN GLN 6 16.648 11.710 11.710 40 HA GLN 6 HA GLN 6 19.145 10.288 10.288 41 1HB GLN 6 HB2 GLN 6 17.731 11.776 11.776 42 2HB GLN 6 HB1 GLN 6 16.772 10.314 10.314 43 1HG GLN 6 HG2 GLN 6 19.634 9.764 9.764 44 2HG GLN 6 HG1 GLN 6 19.140 10.953 10.953 45 1HE2 GLN 6 HE22 GLN 6 18.602 7.464 7.464 46 2HE2 GLN 6 HE21 GLN 6 19.951 8.255 8.255 47 H LEU 7 HN LEU 7 15.694 9.392 9.392 48 HA LEU 7 HA LEU 7 16.223 6.604 6.604 49 1HB LEU 7 HB2 LEU 7 13.880 8.195 8.195 50 2HB LEU 7 HB1 LEU 7 13.876 6.475 6.475 51 HG LEU 7 HG LEU 7 12.819 7.019 7.019 52 1HD1 LEU 7 HD13 LEU 7 14.577 4.949 4.949 53 2HD1 LEU 7 HD12 LEU 7 15.072 5.420 5.420 54 3HD1 LEU 7 HD11 LEU 7 13.408 4.921 4.921 55 1HD2 LEU 7 HD21 LEU 7 14.476 8.846 8.846 56 2HD2 LEU 7 HD23 LEU 7 14.266 7.676 7.676 57 3HD2 LEU 7 HD22 LEU 7 15.690 7.595 7.595 58 1HN NLE 8 HN NLE 8 16.764 8.580 8.580 59 HA NLE 8 HA NLE 8 16.624 6.436 6.436 60 1HB NLE 8 HB1 NLE 8 17.880 8.508 8.508 61 2HB NLE 8 HB2 NLE 8 16.978 9.380 9.380 62 1HG NLE 8 HG1 NLE 8 15.148 7.513 7.513 63 2HG NLE 8 HG2 NLE 8 16.005 8.033 8.033 64 1HD NLE 8 HD1 NLE 8 15.577 10.395 10.395 65 2HD NLE 8 HD2 NLE 8 14.076 9.489 9.489 66 1HE NLE 8 HE1 NLE 8 14.083 10.939 10.939 67 2HE NLE 8 HE2 NLE 8 13.861 9.228 9.228 68 3HE NLE 8 HE3 NLE 8 15.432 9.989 9.989 69 H HIS 9 HN HIS 9 18.806 7.788 7.788 70 HA HIS 9 HA HIS 9 21.251 7.059 7.059 71 1HB HIS 9 HB2 HIS 9 22.140 8.500 8.500 72 2HB HIS 9 HB1 HIS 9 20.545 8.703 8.703 73 HD1 HIS 9 HD1 HIS 9 23.866 7.220 7.220 74 HD2 HIS 9 HD2 HIS 9 20.034 6.909 6.909 75 HE1 HIS 9 HE1 HIS 9 24.130 6.084 6.084 76 H ASN 10 HN ASN 10 18.893 5.222 5.222 77 HA ASN 10 HA ASN 10 20.673 3.301 3.301 78 1HB ASN 10 HB2 ASN 10 17.678 3.451 3.451 79 2HB ASN 10 HB1 ASN 10 18.466 2.042 2.042 80 1HD2 ASN 10 HD22 ASN 10 18.764 5.579 5.579 81 2HD2 ASN 10 HD21 ASN 10 18.791 5.626 5.626 82 H LEU 11 HN LEU 11 18.335 3.244 3.244 83 HA LEU 11 HA LEU 11 20.072 1.181 1.181 84 1HB LEU 11 HB2 LEU 11 17.552 0.448 0.448 85 2HB LEU 11 HB1 LEU 11 18.463 -0.359 -0.359 86 HG LEU 11 HG LEU 11 16.911 2.052 2.052 87 1HD1 LEU 11 HD11 LEU 11 15.706 -0.166 -0.166 88 2HD1 LEU 11 HD13 LEU 11 15.118 -0.107 -0.107 89 3HD1 LEU 11 HD12 LEU 11 14.946 1.302 1.302 90 1HD2 LEU 11 HD21 LEU 11 18.306 0.019 0.019 91 2HD2 LEU 11 HD23 LEU 11 17.152 1.102 1.102 92 3HD2 LEU 11 HD22 LEU 11 16.625 -0.477 -0.477 93 H GLY 12 HN GLY 12 19.062 4.188 4.188 94 1HA GLY 12 HA2 GLY 12 18.362 4.003 4.003 95 2HA GLY 12 HA1 GLY 12 18.022 5.399 5.399 96 1HN ORN 13 HN ORN 13 21.089 3.715 3.715 97 HA ORN 13 HA ORN 13 22.366 5.996 5.996 98 1HB ORN 13 HB1 ORN 13 23.475 4.659 4.659 99 2HB ORN 13 HB2 ORN 13 22.591 6.185 6.185 100 1HG ORN 13 HG1 ORN 13 24.272 7.295 7.295 101 2HG ORN 13 HG2 ORN 13 25.006 5.775 5.775 102 1HD ORN 13 HD1 ORN 13 24.860 6.228 6.228 103 2HD ORN 13 HD2 ORN 13 25.970 7.272 7.272 104 1HNE ORN 13 HE1 ORN 13 26.287 4.489 4.489 105 H HIS 14 HN HIS 14 23.043 2.739 2.739 106 HA HIS 14 HA HIS 14 23.706 1.470 1.470 107 1HB HIS 14 HB2 HIS 14 25.621 3.473 3.473 108 2HB HIS 14 HB1 HIS 14 26.391 1.917 1.917 109 HD1 HIS 14 HD1 HIS 14 25.209 0.172 0.172 110 HD2 HIS 14 HD2 HIS 14 26.444 4.092 4.092 111 HE1 HIS 14 HE1 HIS 14 25.662 0.347 0.347 112 H LEU 15 HN LEU 15 23.810 -0.665 -0.665 113 HA LEU 15 HA LEU 15 24.046 -1.411 -1.411 114 1HB LEU 15 HB2 LEU 15 22.623 -2.667 -2.667 115 2HB LEU 15 HB1 LEU 15 24.082 -3.178 -3.178 116 HG LEU 15 HG LEU 15 24.087 -3.670 -3.670 117 1HD1 LEU 15 HD12 LEU 15 21.712 -4.179 -4.179 118 2HD1 LEU 15 HD11 LEU 15 22.381 -5.385 -5.385 119 3HD1 LEU 15 HD13 LEU 15 22.598 -5.563 -5.563 120 1HD2 LEU 15 HD23 LEU 15 25.613 -4.425 -4.425 121 2HD2 LEU 15 HD22 LEU 15 25.538 -5.323 -5.323 122 3HD2 LEU 15 HD21 LEU 15 24.543 -5.818 -5.818 123 H ASN 16 HN ASN 16 26.285 -0.623 -0.623 124 HA ASN 16 HA ASN 16 28.380 -2.471 -2.471 125 1HB ASN 16 HB2 ASN 16 27.883 -1.184 -1.184 126 2HB ASN 16 HB1 ASN 16 29.357 -0.465 -0.465 127 1HD2 ASN 16 HD22 ASN 16 30.233 -3.614 -3.614 128 2HD2 ASN 16 HD21 ASN 16 29.414 -2.189 -2.189 129 H GLU 17 HN GLU 17 27.059 0.473 0.473 130 HA GLU 17 HA GLU 17 29.567 1.811 1.811 131 1HB GLU 17 HB2 GLU 17 27.343 2.920 2.920 132 2HB GLU 17 HB1 GLU 17 26.809 2.635 2.635 133 1HG GLU 17 HG2 GLU 17 28.899 3.821 3.821 134 2HG GLU 17 HG1 GLU 17 29.197 4.265 4.265 135 1HN NLE 18 HN NLE 18 28.071 -0.783 -0.783 136 HA NLE 18 HA NLE 18 29.068 -0.111 -0.111 137 1HB NLE 18 HB1 NLE 18 26.396 -1.464 -1.464 138 2HB NLE 18 HB2 NLE 18 26.491 0.296 0.296 139 1HG NLE 18 HG1 NLE 18 27.866 -1.245 -1.245 140 2HG NLE 18 HG2 NLE 18 26.166 -0.791 -0.791 141 1HD NLE 18 HD1 NLE 18 28.489 1.108 1.108 142 2HD NLE 18 HD2 NLE 18 27.589 0.921 0.921 143 1HE NLE 18 HE1 NLE 18 26.798 2.273 2.273 144 2HE NLE 18 HE2 NLE 18 26.399 2.687 2.687 145 3HE NLE 18 HE3 NLE 18 25.532 1.387 1.387 146 H GLU 19 HN GLU 19 29.792 -1.954 -1.954 147 HA GLU 19 HA GLU 19 29.285 -4.632 -4.632 148 1HB GLU 19 HB2 GLU 19 30.683 -3.535 -3.535 149 2HB GLU 19 HB1 GLU 19 31.086 -5.164 -5.164 150 1HG GLU 19 HG2 GLU 19 28.326 -5.153 -5.153 151 2HG GLU 19 HG1 GLU 19 28.647 -4.184 -4.184 152 H ARG 20 HN ARG 20 32.410 -3.263 -3.263 153 HA ARG 20 HA ARG 20 33.705 -4.578 -4.578 154 1HB ARG 20 HB2 ARG 20 34.971 -2.814 -2.814 155 2HB ARG 20 HB1 ARG 20 35.791 -3.951 -3.951 156 1HG ARG 20 HG2 ARG 20 35.367 -5.679 -5.679 157 2HG ARG 20 HG1 ARG 20 33.656 -5.257 -5.257 158 1HD ARG 20 HD2 ARG 20 34.001 -3.777 -3.777 159 2HD ARG 20 HD1 ARG 20 35.736 -3.680 -3.680 160 HE ARG 20 HE ARG 20 35.925 -5.990 -5.990 161 1HH1 ARG 20 HH21 ARG 20 32.675 -5.006 -5.006 162 2HH1 ARG 20 HH22 ARG 20 32.253 -5.679 -5.679 163 1HH2 ARG 20 HH11 ARG 20 35.505 -6.579 -6.579 164 2HH2 ARG 20 HH12 ARG 20 33.854 -6.573 -6.573 165 H VAL 21 HN VAL 21 33.283 -1.193 -1.193 166 HA VAL 21 HA VAL 21 34.676 0.124 0.124 167 HB VAL 21 HB VAL 21 33.602 1.547 1.547 168 1HG1 VAL 21 HG13 VAL 21 31.215 -0.153 -0.153 169 2HG1 VAL 21 HG12 VAL 21 30.953 1.486 1.486 170 3HG1 VAL 21 HG11 VAL 21 31.864 0.328 0.328 171 1HG2 VAL 21 HG21 VAL 21 33.218 1.971 1.971 172 2HG2 VAL 21 HG23 VAL 21 32.841 3.145 3.145 173 3HG2 VAL 21 HG22 VAL 21 31.573 2.099 2.099 174 H GLU 22 HN GLU 22 31.806 -1.779 -1.779 175 HA GLU 22 HA GLU 22 31.020 -1.065 -1.065 176 1HB GLU 22 HB2 GLU 22 29.257 -2.254 -2.254 177 2HB GLU 22 HB1 GLU 22 30.299 -3.046 -3.046 178 1HG GLU 22 HG2 GLU 22 30.771 -4.839 -4.839 179 2HG GLU 22 HG1 GLU 22 30.524 -3.900 -3.900 180 H TRP 23 HN TRP 23 32.319 -4.030 -4.030 181 HA TRP 23 HA TRP 23 33.276 -4.986 -4.986 182 1HB TRP 23 HB2 TRP 23 33.533 -6.912 -6.912 183 2HB TRP 23 HB1 TRP 23 32.602 -6.062 -6.062 184 HD1 TRP 23 HD1 TRP 23 33.507 -6.537 -6.537 185 HE1 TRP 23 HE1 TRP 23 35.836 -6.958 -6.958 186 HE3 TRP 23 HE3 TRP 23 36.361 -5.872 -5.872 187 HZ2 TRP 23 HZ2 TRP 23 38.584 -7.010 -7.010 188 HZ3 TRP 23 HZ3 TRP 23 38.843 -6.110 -6.110 189 HH2 TRP 23 HH2 TRP 23 39.955 -6.666 -6.666 190 H LEU 24 HN LEU 24 35.079 -3.815 -3.815 191 HA LEU 24 HA LEU 24 37.677 -3.865 -3.865 192 1HB LEU 24 HB2 LEU 24 36.042 -2.098 -2.098 193 2HB LEU 24 HB1 LEU 24 37.206 -1.150 -1.150 194 HG LEU 24 HG LEU 24 39.050 -2.284 -2.284 195 1HD1 LEU 24 HD13 LEU 24 37.036 -4.395 -4.395 196 2HD1 LEU 24 HD12 LEU 24 38.089 -4.235 -4.235 197 3HD1 LEU 24 HD11 LEU 24 38.783 -4.534 -4.534 198 1HD2 LEU 24 HD21 LEU 24 37.748 -0.743 -0.743 199 2HD2 LEU 24 HD23 LEU 24 38.691 -1.970 -1.970 200 3HD2 LEU 24 HD22 LEU 24 36.948 -2.171 -2.171 201 H ARG 25 HN ARG 25 35.275 -1.637 -1.637 202 HA ARG 25 HA ARG 25 37.023 -0.111 -0.111 203 1HB ARG 25 HB2 ARG 25 34.769 0.640 0.640 204 2HB ARG 25 HB1 ARG 25 34.121 -0.901 -0.901 205 1HG ARG 25 HG2 ARG 25 34.848 -0.503 -0.503 206 2HG ARG 25 HG1 ARG 25 35.854 0.859 0.859 207 1HD ARG 25 HD2 ARG 25 34.089 2.302 2.302 208 2HD ARG 25 HD1 ARG 25 32.993 1.082 1.082 209 HE ARG 25 HE ARG 25 33.617 0.459 0.459 210 1HH1 ARG 25 HH11 ARG 25 33.049 3.429 3.429 211 2HH1 ARG 25 HH12 ARG 25 31.338 3.445 3.445 212 1HH2 ARG 25 HH21 ARG 25 30.892 0.139 0.139 213 2HH2 ARG 25 HH22 ARG 25 30.116 1.583 1.583 214 H LYS 26 HN LYS 26 35.090 -2.982 -2.982 215 HA LYS 26 HA LYS 26 36.186 -3.239 -3.239 216 1HB LYS 26 HB2 LYS 26 35.022 -5.297 -5.297 217 2HB LYS 26 HB1 LYS 26 35.454 -5.656 -5.656 218 1HG LYS 26 HG2 LYS 26 33.683 -4.491 -4.491 219 2HG LYS 26 HG1 LYS 26 33.799 -3.230 -3.230 220 1HD LYS 26 HD2 LYS 26 32.437 -4.349 -4.349 221 2HD LYS 26 HD1 LYS 26 32.951 -5.938 -5.938 222 1HE LYS 26 HE2 LYS 26 31.256 -4.076 -4.076 223 2HE LYS 26 HE1 LYS 26 30.562 -5.285 -5.285 224 1HZ LYS 26 HZ2 LYS 26 32.579 -5.974 -5.974 225 2HZ LYS 26 HZ1 LYS 26 30.913 -5.969 -5.969 226 3HZ LYS 26 HZ3 LYS 26 31.537 -7.018 -7.018 227 H LYS 27 HN LYS 27 37.686 -3.745 -3.745 228 HA LYS 27 HA LYS 27 39.414 -5.911 -5.911 229 1HB LYS 27 HB2 LYS 27 39.181 -4.330 -4.330 230 2HB LYS 27 HB1 LYS 27 40.425 -3.370 -3.370 231 1HG LYS 27 HG2 LYS 27 41.078 -6.212 -6.212 232 2HG LYS 27 HG1 LYS 27 40.866 -5.593 -5.593 233 1HD LYS 27 HD2 LYS 27 42.752 -4.341 -4.341 234 2HD LYS 27 HD1 LYS 27 42.385 -3.780 -3.780 235 1HE LYS 27 HE2 LYS 27 43.218 -5.858 -5.858 236 2HE LYS 27 HE1 LYS 27 43.466 -6.536 -6.536 237 1HZ LYS 27 HZ3 LYS 27 44.786 -4.046 -4.046 238 2HZ LYS 27 HZ2 LYS 27 45.487 -5.582 -5.582 239 3HZ LYS 27 HZ1 LYS 27 45.162 -4.985 -4.985 240 H LEU 28 HN LEU 28 39.632 -2.607 -2.607 241 HA LEU 28 HA LEU 28 42.204 -3.269 -3.269 242 1HB LEU 28 HB2 LEU 28 41.217 -0.929 -0.929 243 2HB LEU 28 HB1 LEU 28 41.027 -0.660 -0.660 244 HG LEU 28 HG LEU 28 43.262 0.067 0.067 245 1HD1 LEU 28 HD12 LEU 28 42.698 -1.025 -1.025 246 2HD1 LEU 28 HD11 LEU 28 43.793 -2.278 -2.278 247 3HD1 LEU 28 HD13 LEU 28 44.354 -0.611 -0.611 248 1HD2 LEU 28 HD22 LEU 28 43.203 -2.099 -2.099 249 2HD2 LEU 28 HD21 LEU 28 44.726 -1.393 -1.393 250 3HD2 LEU 28 HD23 LEU 28 44.068 -2.804 -2.804 251 H GLN 29 HN GLN 29 38.847 -2.422 -2.422 252 HA GLN 29 HA GLN 29 39.088 -2.172 -2.172 253 1HB GLN 29 HB2 GLN 29 36.938 -2.810 -2.810 254 2HB GLN 29 HB1 GLN 29 36.696 -3.519 -3.519 255 1HG GLN 29 HG2 GLN 29 37.635 -0.713 -0.713 256 2HG GLN 29 HG1 GLN 29 36.008 -0.961 -0.961 257 1HE2 GLN 29 HE22 GLN 29 36.360 -0.845 -0.845 258 2HE2 GLN 29 HE21 GLN 29 37.359 -0.062 -0.062 259 H ASP 30 HN ASP 30 37.954 -5.174 -5.174 260 HA ASP 30 HA ASP 30 38.682 -6.755 -6.755 261 1HB ASP 30 HB2 ASP 30 37.587 -7.368 -7.368 262 2HB ASP 30 HB1 ASP 30 38.197 -8.675 -8.675 263 H VAL 31 HN VAL 31 40.497 -5.419 -5.419 264 HA VAL 31 HA VAL 31 42.537 -6.006 -6.006 265 HB VAL 31 HB VAL 31 43.325 -5.144 -5.144 266 1HG1 VAL 31 HG11 VAL 31 42.528 -7.850 -7.850 267 2HG1 VAL 31 HG13 VAL 31 43.607 -6.764 -6.764 268 3HG1 VAL 31 HG12 VAL 31 41.955 -6.264 -6.264 269 1HG2 VAL 31 HG23 VAL 31 44.600 -7.828 -7.828 270 2HG2 VAL 31 HG22 VAL 31 45.042 -6.272 -6.272 271 3HG2 VAL 31 HG21 VAL 31 45.334 -6.580 -6.580 272 H HIS 32 HN HIS 32 42.173 -7.725 -7.725 273 HA HIS 32 HA HIS 32 41.636 -10.405 -10.405 274 1HB HIS 32 HB2 HIS 32 42.621 -8.945 -8.945 275 2HB HIS 32 HB1 HIS 32 43.234 -10.597 -10.597 276 HD1 HIS 32 HD1 HIS 32 41.438 -10.498 -10.498 277 HD2 HIS 32 HD2 HIS 32 39.870 -10.764 -10.764 278 HE1 HIS 32 HE1 HIS 32 39.078 -11.382 -11.382 279 H ASN 33 HN ASN 33 42.924 -10.905 -10.905 280 HA ASN 33 HA ASN 33 45.715 -10.679 -10.679 281 1HB ASN 33 HB2 ASN 33 44.016 -11.495 -11.495 282 2HB ASN 33 HB1 ASN 33 44.169 -13.082 -13.082 283 1HD2 ASN 33 HD22 ASN 33 47.318 -13.755 -13.755 284 2HD2 ASN 33 HD21 ASN 33 46.070 -14.303 -14.303 285 H PHE 34 HN PHE 34 43.806 -13.149 -13.149 286 HA PHE 34 HA PHE 34 44.470 -14.777 -14.777 287 1HB PHE 34 HB2 PHE 34 46.246 -12.560 -12.560 288 2HB PHE 34 HB1 PHE 34 47.185 -14.046 -14.046 289 HD1 PHE 34 HD2 PHE 34 43.757 -12.855 -12.855 290 HD2 PHE 34 HD1 PHE 34 47.359 -14.887 -14.887 291 HE1 PHE 34 HE2 PHE 34 42.816 -13.226 -13.226 292 HE2 PHE 34 HE1 PHE 34 46.418 -15.257 -15.257 293 HZ PHE 34 HZ PHE 34 44.148 -14.426 -14.426 Start of MODEL 2 1 1H SER 1 HT2 SER 1 5.555 -16.668 -16.668 2 2H SER 1 HT1 SER 1 4.081 -15.835 -15.835 3 3H SER 1 HT3 SER 1 4.336 -17.262 -17.262 4 HA SER 1 HA SER 1 5.916 -16.255 -16.255 5 1HB SER 1 HB2 SER 1 3.776 -14.163 -14.163 6 2HB SER 1 HB1 SER 1 4.588 -14.575 -14.575 7 HG SER 1 HG SER 1 2.353 -15.556 -15.556 8 H VAL 2 HN VAL 2 7.843 -15.234 -15.234 9 HA VAL 2 HA VAL 2 7.889 -12.708 -12.708 10 HB VAL 2 HB VAL 2 10.299 -14.481 -14.481 11 1HG1 VAL 2 HG11 VAL 2 9.284 -12.158 -12.158 12 2HG1 VAL 2 HG13 VAL 2 9.745 -13.430 -13.430 13 3HG1 VAL 2 HG12 VAL 2 10.921 -12.814 -12.814 14 1HG2 VAL 2 HG22 VAL 2 8.429 -16.006 -16.006 15 2HG2 VAL 2 HG21 VAL 2 9.455 -15.711 -15.711 16 3HG2 VAL 2 HG23 VAL 2 7.903 -14.888 -14.888 17 H SER 3 HN SER 3 9.232 -11.083 -11.083 18 HA SER 3 HA SER 3 10.103 -11.529 -11.529 19 1HB SER 3 HB2 SER 3 9.749 -9.045 -9.045 20 2HB SER 3 HB1 SER 3 10.471 -9.006 -9.006 21 HG SER 3 HG SER 3 8.578 -9.536 -9.536 22 H GLU 4 HN GLU 4 12.174 -12.221 -12.221 23 HA GLU 4 HA GLU 4 14.181 -12.038 -12.038 24 1HB GLU 4 HB2 GLU 4 14.012 -12.971 -12.971 25 2HB GLU 4 HB1 GLU 4 15.593 -12.318 -12.318 26 1HG GLU 4 HG2 GLU 4 16.041 -14.006 -14.006 27 2HG GLU 4 HG1 GLU 4 14.369 -14.103 -14.103 28 H ILE 5 HN ILE 5 13.479 -10.047 -10.047 29 HA ILE 5 HA ILE 5 15.733 -8.255 -8.255 30 HB ILE 5 HB ILE 5 13.668 -8.046 -8.046 31 1HG1 ILE 5 HG12 ILE 5 16.411 -8.751 -8.751 32 2HG1 ILE 5 HG11 ILE 5 15.668 -9.962 -9.962 33 1HG2 ILE 5 HG23 ILE 5 15.838 -6.336 -6.336 34 2HG2 ILE 5 HG22 ILE 5 16.050 -6.802 -6.802 35 3HG2 ILE 5 HG21 ILE 5 14.571 -5.988 -5.988 36 1HD1 ILE 5 HD11 ILE 5 14.413 -8.856 -8.856 37 2HD1 ILE 5 HD13 ILE 5 15.233 -10.413 -10.413 38 3HD1 ILE 5 HD12 ILE 5 13.744 -10.126 -10.126 39 H GLN 6 HN GLN 6 13.619 -8.425 -8.425 40 HA GLN 6 HA GLN 6 12.568 -5.630 -5.630 41 1HB GLN 6 HB2 GLN 6 10.743 -7.296 -7.296 42 2HB GLN 6 HB1 GLN 6 11.169 -8.015 -8.015 43 1HG GLN 6 HG2 GLN 6 9.319 -6.480 -6.480 44 2HG GLN 6 HG1 GLN 6 10.766 -5.785 -5.785 45 1HE2 GLN 6 HE22 GLN 6 8.907 -3.805 -3.805 46 2HE2 GLN 6 HE21 GLN 6 8.264 -5.220 -5.220 47 H LEU 7 HN LEU 7 13.470 -8.298 -8.298 48 HA LEU 7 HA LEU 7 13.574 -6.548 -6.548 49 1HB LEU 7 HB2 LEU 7 14.316 -9.367 -9.367 50 2HB LEU 7 HB1 LEU 7 15.127 -8.590 -8.590 51 HG LEU 7 HG LEU 7 13.004 -9.722 -9.722 52 1HD1 LEU 7 HD12 LEU 7 13.956 -7.248 -7.248 53 2HD1 LEU 7 HD11 LEU 7 12.276 -6.889 -6.889 54 3HD1 LEU 7 HD13 LEU 7 12.650 -8.110 -8.110 55 1HD2 LEU 7 HD23 LEU 7 11.980 -8.973 -8.973 56 2HD2 LEU 7 HD22 LEU 7 10.943 -9.163 -9.163 57 3HD2 LEU 7 HD21 LEU 7 11.482 -7.556 -7.556 58 1HN NLE 8 HN NLE 8 15.523 -6.917 -6.917 59 HA NLE 8 HA NLE 8 18.031 -6.123 -6.123 60 1HB NLE 8 HB1 NLE 8 17.317 -6.502 -6.502 61 2HB NLE 8 HB2 NLE 8 18.249 -7.612 -7.612 62 1HG NLE 8 HG1 NLE 8 19.710 -5.376 -5.376 63 2HG NLE 8 HG2 NLE 8 19.065 -5.029 -5.029 64 1HD NLE 8 HD1 NLE 8 20.501 -6.495 -6.495 65 2HD NLE 8 HD2 NLE 8 19.917 -7.781 -7.781 66 1HE NLE 8 HE1 NLE 8 22.298 -7.469 -7.469 67 2HE NLE 8 HE2 NLE 8 21.412 -6.888 -6.888 68 3HE NLE 8 HE3 NLE 8 22.065 -5.737 -5.737 69 H HIS 9 HN HIS 9 15.312 -4.833 -4.833 70 HA HIS 9 HA HIS 9 16.446 -2.207 -2.207 71 1HB HIS 9 HB2 HIS 9 14.622 -2.150 -2.150 72 2HB HIS 9 HB1 HIS 9 14.076 -3.675 -3.675 73 HD1 HIS 9 HD1 HIS 9 13.152 -0.180 -0.180 74 HD2 HIS 9 HD2 HIS 9 12.481 -3.232 -3.232 75 HE1 HIS 9 HE1 HIS 9 11.202 0.567 0.567 76 H ASN 10 HN ASN 10 15.429 -3.817 -3.817 77 HA ASN 10 HA ASN 10 14.103 -1.761 -1.761 78 1HB ASN 10 HB2 ASN 10 15.749 -4.164 -4.164 79 2HB ASN 10 HB1 ASN 10 15.116 -3.056 -3.056 80 1HD2 ASN 10 HD22 ASN 10 12.215 -4.839 -4.839 81 2HD2 ASN 10 HD21 ASN 10 13.573 -4.161 -4.161 82 H LEU 11 HN LEU 11 17.421 -2.195 -2.195 83 HA LEU 11 HA LEU 11 18.437 -0.372 -0.372 84 1HB LEU 11 HB2 LEU 11 19.564 -2.196 -2.196 85 2HB LEU 11 HB1 LEU 11 20.415 -0.651 -0.651 86 HG LEU 11 HG LEU 11 20.802 -0.854 -0.854 87 1HD1 LEU 11 HD11 LEU 11 18.737 -2.974 -2.974 88 2HD1 LEU 11 HD13 LEU 11 20.029 -3.295 -3.295 89 3HD1 LEU 11 HD12 LEU 11 19.026 -1.855 -1.855 90 1HD2 LEU 11 HD21 LEU 11 22.327 -2.096 -2.096 91 2HD2 LEU 11 HD23 LEU 11 22.222 -2.841 -2.841 92 3HD2 LEU 11 HD22 LEU 11 21.339 -3.537 -3.537 93 H GLY 12 HN GLY 12 19.355 -0.103 -0.103 94 1HA GLY 12 HA2 GLY 12 18.781 1.641 1.641 95 2HA GLY 12 HA1 GLY 12 17.934 2.480 2.480 96 1HN ORN 13 HN ORN 13 20.292 2.082 2.082 97 HA ORN 13 HA ORN 13 22.203 3.302 3.302 98 1HB ORN 13 HB1 ORN 13 23.326 4.140 4.140 99 2HB ORN 13 HB2 ORN 13 22.525 2.619 2.619 100 1HG ORN 13 HG1 ORN 13 23.750 1.433 1.433 101 2HG ORN 13 HG2 ORN 13 24.320 2.929 2.929 102 1HD ORN 13 HD1 ORN 13 24.983 2.503 2.503 103 2HD ORN 13 HD2 ORN 13 25.840 1.505 1.505 104 1HNE ORN 13 HE1 ORN 13 26.001 4.463 4.463 105 H HIS 14 HN HIS 14 22.038 5.341 5.341 106 HA HIS 14 HA HIS 14 21.028 7.478 7.478 107 1HB HIS 14 HB2 HIS 14 20.371 7.093 7.093 108 2HB HIS 14 HB1 HIS 14 19.854 8.459 8.459 109 HD1 HIS 14 HD1 HIS 14 18.697 7.429 7.429 110 HD2 HIS 14 HD2 HIS 14 18.344 5.241 5.241 111 HE1 HIS 14 HE1 HIS 14 16.746 5.847 5.847 112 H LEU 15 HN LEU 15 21.484 8.883 8.883 113 HA LEU 15 HA LEU 15 24.102 9.940 9.940 114 1HB LEU 15 HB2 LEU 15 21.910 10.768 10.768 115 2HB LEU 15 HB1 LEU 15 23.515 11.092 11.092 116 HG LEU 15 HG LEU 15 22.665 12.992 12.992 117 1HD1 LEU 15 HD13 LEU 15 25.167 11.648 11.648 118 2HD1 LEU 15 HD12 LEU 15 24.738 12.278 12.278 119 3HD1 LEU 15 HD11 LEU 15 24.834 13.367 13.367 120 1HD2 LEU 15 HD23 LEU 15 21.803 10.913 10.913 121 2HD2 LEU 15 HD22 LEU 15 21.644 12.647 12.647 122 3HD2 LEU 15 HD21 LEU 15 23.049 11.781 11.781 123 H ASN 16 HN ASN 16 23.445 7.167 7.167 124 HA ASN 16 HA ASN 16 25.167 7.278 7.278 125 1HB ASN 16 HB2 ASN 16 24.538 4.927 4.927 126 2HB ASN 16 HB1 ASN 16 23.093 5.899 5.899 127 1HD2 ASN 16 HD22 ASN 16 22.868 2.951 2.951 128 2HD2 ASN 16 HD21 ASN 16 22.889 3.189 3.189 129 H GLU 17 HN GLU 17 25.683 7.083 7.083 130 HA GLU 17 HA GLU 17 27.860 5.081 5.081 131 1HB GLU 17 HB2 GLU 17 26.133 5.467 5.467 132 2HB GLU 17 HB1 GLU 17 27.336 6.658 6.658 133 1HG GLU 17 HG2 GLU 17 28.537 4.976 4.976 134 2HG GLU 17 HG1 GLU 17 28.804 4.371 4.371 135 1HN NLE 18 HN NLE 18 27.377 8.553 8.553 136 HA NLE 18 HA NLE 18 30.256 8.984 8.984 137 1HB NLE 18 HB1 NLE 18 28.871 11.424 11.424 138 2HB NLE 18 HB2 NLE 18 27.885 10.465 10.465 139 1HG NLE 18 HG1 NLE 18 30.334 10.111 10.111 140 2HG NLE 18 HG2 NLE 18 30.539 11.723 11.723 141 1HD NLE 18 HD1 NLE 18 27.958 11.616 11.616 142 2HD NLE 18 HD2 NLE 18 29.120 10.966 10.966 143 1HE NLE 18 HE1 NLE 18 30.283 13.261 13.261 144 2HE NLE 18 HE2 NLE 18 28.671 13.697 13.697 145 3HE NLE 18 HE3 NLE 18 29.860 13.047 13.047 146 H GLU 19 HN GLU 19 28.743 8.035 8.035 147 HA GLU 19 HA GLU 19 29.888 10.016 10.016 148 1HB GLU 19 HB2 GLU 19 27.582 8.337 8.337 149 2HB GLU 19 HB1 GLU 19 28.651 7.786 7.786 150 1HG GLU 19 HG2 GLU 19 28.881 10.352 10.352 151 2HG GLU 19 HG1 GLU 19 27.364 10.473 10.473 152 H ARG 20 HN ARG 20 30.209 6.732 6.732 153 HA ARG 20 HA ARG 20 32.226 5.969 5.969 154 1HB ARG 20 HB2 ARG 20 32.333 3.889 3.889 155 2HB ARG 20 HB1 ARG 20 30.649 4.313 4.313 156 1HG ARG 20 HG2 ARG 20 30.742 5.490 5.490 157 2HG ARG 20 HG1 ARG 20 32.249 4.611 4.611 158 1HD ARG 20 HD2 ARG 20 30.357 3.356 3.356 159 2HD ARG 20 HD1 ARG 20 31.063 2.476 2.476 160 HE ARG 20 HE ARG 20 28.621 4.164 4.164 161 1HH1 ARG 20 HH21 ARG 20 28.520 3.325 3.325 162 2HH1 ARG 20 HH22 ARG 20 28.168 1.630 1.630 163 1HH2 ARG 20 HH11 ARG 20 28.985 1.071 1.071 164 2HH2 ARG 20 HH12 ARG 20 28.432 0.354 0.354 165 H VAL 21 HN VAL 21 32.233 6.970 6.970 166 HA VAL 21 HA VAL 21 34.921 6.455 6.455 167 HB VAL 21 HB VAL 21 34.857 8.740 8.740 168 1HG1 VAL 21 HG11 VAL 21 33.348 6.263 6.263 169 2HG1 VAL 21 HG13 VAL 21 32.668 7.646 7.646 170 3HG1 VAL 21 HG12 VAL 21 34.348 7.183 7.183 171 1HG2 VAL 21 HG21 VAL 21 33.060 9.614 9.614 172 2HG2 VAL 21 HG23 VAL 21 32.741 9.860 9.860 173 3HG2 VAL 21 HG22 VAL 21 31.928 8.560 8.560 174 H GLU 22 HN GLU 22 33.536 8.657 8.657 175 HA GLU 22 HA GLU 22 35.922 10.177 10.177 176 1HB GLU 22 HB2 GLU 22 34.071 11.245 11.245 177 2HB GLU 22 HB1 GLU 22 33.219 9.726 9.726 178 1HG GLU 22 HG2 GLU 22 34.146 9.374 9.374 179 2HG GLU 22 HG1 GLU 22 35.671 10.151 10.151 180 H TRP 23 HN TRP 23 34.134 7.935 7.935 181 HA TRP 23 HA TRP 23 36.254 7.266 7.266 182 1HB TRP 23 HB2 TRP 23 34.617 6.167 6.167 183 2HB TRP 23 HB1 TRP 23 33.552 6.940 6.940 184 HD1 TRP 23 HD1 TRP 23 31.838 5.309 5.309 185 HE1 TRP 23 HE1 TRP 23 31.746 2.780 2.780 186 HE3 TRP 23 HE3 TRP 23 36.600 4.136 4.136 187 HZ2 TRP 23 HZ2 TRP 23 33.545 0.524 0.524 188 HZ3 TRP 23 HZ3 TRP 23 37.462 1.798 1.798 189 HH2 TRP 23 HH2 TRP 23 35.925 -0.006 -0.006 190 H LEU 24 HN LEU 24 34.798 5.252 5.252 191 HA LEU 24 HA LEU 24 36.336 3.044 3.044 192 1HB LEU 24 HB2 LEU 24 34.885 4.510 4.510 193 2HB LEU 24 HB1 LEU 24 36.419 4.064 4.064 194 HG LEU 24 HG LEU 24 35.012 2.219 2.219 195 1HD1 LEU 24 HD12 LEU 24 37.232 1.807 1.807 196 2HD1 LEU 24 HD11 LEU 24 36.066 1.184 1.184 197 3HD1 LEU 24 HD13 LEU 24 36.162 0.477 0.477 198 1HD2 LEU 24 HD21 LEU 24 33.821 3.022 3.022 199 2HD2 LEU 24 HD23 LEU 24 33.067 2.251 2.251 200 3HD2 LEU 24 HD22 LEU 24 33.923 1.274 1.274 201 H ARG 25 HN ARG 25 37.434 6.124 6.124 202 HA ARG 25 HA ARG 25 39.983 5.320 5.320 203 1HB ARG 25 HB2 ARG 25 39.087 7.578 7.578 204 2HB ARG 25 HB1 ARG 25 39.219 7.953 7.953 205 1HG ARG 25 HG2 ARG 25 41.743 7.140 7.140 206 2HG ARG 25 HG1 ARG 25 41.357 7.727 7.727 207 1HD ARG 25 HD2 ARG 25 40.371 9.602 9.602 208 2HD ARG 25 HD1 ARG 25 42.074 9.271 9.271 209 HE ARG 25 HE ARG 25 41.012 10.325 10.325 210 1HH1 ARG 25 HH11 ARG 25 43.275 9.542 9.542 211 2HH1 ARG 25 HH12 ARG 25 44.580 10.506 10.506 212 1HH2 ARG 25 HH21 ARG 25 42.813 11.634 11.634 213 2HH2 ARG 25 HH22 ARG 25 44.319 11.688 11.688 214 H LYS 26 HN LYS 26 39.225 6.812 6.812 215 HA LYS 26 HA LYS 26 41.793 5.980 5.980 216 1HB LYS 26 HB2 LYS 26 39.341 7.363 7.363 217 2HB LYS 26 HB1 LYS 26 40.522 6.715 6.715 218 1HG LYS 26 HG2 LYS 26 41.478 8.778 8.778 219 2HG LYS 26 HG1 LYS 26 42.205 7.966 7.966 220 1HD LYS 26 HD2 LYS 26 40.917 9.100 9.100 221 2HD LYS 26 HD1 LYS 26 39.509 9.120 9.120 222 1HE LYS 26 HE2 LYS 26 41.144 10.728 10.728 223 2HE LYS 26 HE1 LYS 26 41.756 11.057 11.057 224 1HZ LYS 26 HZ2 LYS 26 38.868 11.114 11.114 225 2HZ LYS 26 HZ1 LYS 26 39.857 12.487 12.487 226 3HZ LYS 26 HZ3 LYS 26 39.653 11.756 11.756 227 H LYS 27 HN LYS 27 41.080 5.000 5.000 228 HA LYS 27 HA LYS 27 40.529 2.985 2.985 229 1HB LYS 27 HB2 LYS 27 38.223 3.534 3.534 230 2HB LYS 27 HB1 LYS 27 38.384 3.053 3.053 231 1HG LYS 27 HG2 LYS 27 37.254 1.292 1.292 232 2HG LYS 27 HG1 LYS 27 38.816 0.720 0.720 233 1HD LYS 27 HD2 LYS 27 39.805 0.830 0.830 234 2HD LYS 27 HD1 LYS 27 38.639 2.015 2.015 235 1HE LYS 27 HE2 LYS 27 37.704 0.205 0.205 236 2HE LYS 27 HE1 LYS 27 36.981 -0.067 -0.067 237 1HZ LYS 27 HZ3 LYS 27 39.421 -1.190 -1.190 238 2HZ LYS 27 HZ2 LYS 27 39.035 -1.551 -1.551 239 3HZ LYS 27 HZ1 LYS 27 37.995 -2.035 -2.035 240 H LEU 28 HN LEU 28 39.443 1.770 1.770 241 HA LEU 28 HA LEU 28 40.914 -0.589 -0.589 242 1HB LEU 28 HB2 LEU 28 39.611 1.043 1.043 243 2HB LEU 28 HB1 LEU 28 40.985 0.132 0.132 244 HG LEU 28 HG LEU 28 38.756 -1.082 -1.082 245 1HD1 LEU 28 HD12 LEU 28 38.978 -0.465 -0.465 246 2HD1 LEU 28 HD11 LEU 28 38.611 -2.158 -2.158 247 3HD1 LEU 28 HD13 LEU 28 37.555 -0.890 -0.890 248 1HD2 LEU 28 HD21 LEU 28 41.041 -2.179 -2.179 249 2HD2 LEU 28 HD23 LEU 28 39.748 -3.195 -3.195 250 3HD2 LEU 28 HD22 LEU 28 40.873 -2.404 -2.404 251 H GLN 29 HN GLN 29 41.950 2.551 2.551 252 HA GLN 29 HA GLN 29 44.453 1.888 1.888 253 1HB GLN 29 HB2 GLN 29 43.155 4.250 4.250 254 2HB GLN 29 HB1 GLN 29 44.528 4.297 4.297 255 1HG GLN 29 HG2 GLN 29 45.270 3.372 3.372 256 2HG GLN 29 HG1 GLN 29 44.600 5.003 5.003 257 1HE2 GLN 29 HE22 GLN 29 47.336 6.425 6.425 258 2HE2 GLN 29 HE21 GLN 29 45.738 6.666 6.666 259 H ASP 30 HN ASP 30 45.689 0.359 0.359 260 HA ASP 30 HA ASP 30 47.294 1.132 1.132 261 1HB ASP 30 HB2 ASP 30 44.848 0.710 0.710 262 2HB ASP 30 HB1 ASP 30 45.385 -0.970 -0.970 263 H VAL 31 HN VAL 31 45.713 -1.578 -1.578 264 HA VAL 31 HA VAL 31 46.538 -3.732 -3.732 265 HB VAL 31 HB VAL 31 48.580 -3.634 -3.634 266 1HG1 VAL 31 HG11 VAL 31 46.453 -2.639 -2.639 267 2HG1 VAL 31 HG13 VAL 31 47.016 -1.061 -1.061 268 3HG1 VAL 31 HG12 VAL 31 47.909 -1.930 -1.930 269 1HG2 VAL 31 HG21 VAL 31 49.722 -2.104 -2.104 270 2HG2 VAL 31 HG23 VAL 31 50.085 -1.800 -1.800 271 3HG2 VAL 31 HG22 VAL 31 48.935 -0.772 -0.772 272 H HIS 32 HN HIS 32 47.061 -2.776 -2.776 273 HA HIS 32 HA HIS 32 48.470 -3.289 -3.289 274 1HB HIS 32 HB2 HIS 32 49.069 -5.916 -5.916 275 2HB HIS 32 HB1 HIS 32 47.481 -5.340 -5.340 276 HD1 HIS 32 HD1 HIS 32 49.053 -7.428 -7.428 277 HD2 HIS 32 HD2 HIS 32 45.721 -4.924 -4.924 278 HE1 HIS 32 HE1 HIS 32 47.632 -8.100 -8.100 279 H ASN 33 HN ASN 33 50.052 -1.961 -1.961 280 HA ASN 33 HA ASN 33 52.434 -3.636 -3.636 281 1HB ASN 33 HB2 ASN 33 53.287 -1.695 -1.695 282 2HB ASN 33 HB1 ASN 33 51.611 -1.950 -1.950 283 1HD2 ASN 33 HD22 ASN 33 50.644 1.255 1.255 284 2HD2 ASN 33 HD21 ASN 33 50.346 -0.091 -0.091 285 H PHE 34 HN PHE 34 51.585 -3.020 -3.020 286 HA PHE 34 HA PHE 34 52.450 -2.105 -2.105 287 1HB PHE 34 HB2 PHE 34 55.242 -2.289 -2.289 288 2HB PHE 34 HB1 PHE 34 54.267 -3.369 -3.369 289 HD1 PHE 34 HD1 PHE 34 52.691 -5.013 -5.013 290 HD2 PHE 34 HD2 PHE 34 56.326 -3.198 -3.198 291 HE1 PHE 34 HE1 PHE 34 52.920 -6.788 -6.788 292 HE2 PHE 34 HE2 PHE 34 56.555 -4.973 -4.973 293 HZ PHE 34 HZ PHE 34 54.852 -6.768 -6.768 Start of MODEL 3 1 1H SER 1 HT1 SER 1 25.371 17.130 17.130 2 2H SER 1 HT3 SER 1 24.808 18.702 18.702 3 3H SER 1 HT2 SER 1 24.847 18.100 18.100 4 HA SER 1 HA SER 1 22.609 17.971 17.971 5 1HB SER 1 HB2 SER 1 23.584 16.591 16.591 6 2HB SER 1 HB1 SER 1 21.914 16.982 16.982 7 HG SER 1 HG SER 1 22.619 18.631 18.631 8 H VAL 2 HN VAL 2 24.000 16.493 16.493 9 HA VAL 2 HA VAL 2 23.077 13.704 13.704 10 HB VAL 2 HB VAL 2 24.977 12.963 12.963 11 1HG1 VAL 2 HG11 VAL 2 25.618 14.449 14.449 12 2HG1 VAL 2 HG13 VAL 2 26.724 13.330 13.330 13 3HG1 VAL 2 HG12 VAL 2 25.189 12.746 12.746 14 1HG2 VAL 2 HG23 VAL 2 25.164 15.744 15.744 15 2HG2 VAL 2 HG22 VAL 2 26.257 14.497 14.497 16 3HG2 VAL 2 HG21 VAL 2 26.601 15.312 15.312 17 H SER 3 HN SER 3 21.654 12.943 12.943 18 HA SER 3 HA SER 3 21.109 14.595 14.595 19 1HB SER 3 HB2 SER 3 19.509 13.089 13.089 20 2HB SER 3 HB1 SER 3 19.483 12.212 12.212 21 HG SER 3 HG SER 3 19.114 14.438 14.438 22 H GLU 4 HN GLU 4 23.490 12.756 12.756 23 HA GLU 4 HA GLU 4 23.174 10.437 10.437 24 1HB GLU 4 HB2 GLU 4 25.130 10.796 10.796 25 2HB GLU 4 HB1 GLU 4 25.648 12.137 12.137 26 1HG GLU 4 HG2 GLU 4 25.672 10.493 10.493 27 2HG GLU 4 HG1 GLU 4 25.464 9.211 9.211 28 H ILE 5 HN ILE 5 23.936 13.805 13.805 29 HA ILE 5 HA ILE 5 24.266 13.080 13.080 30 HB ILE 5 HB ILE 5 24.330 15.773 15.773 31 1HG1 ILE 5 HG12 ILE 5 26.714 14.472 14.472 32 2HG1 ILE 5 HG11 ILE 5 26.148 13.827 13.827 33 1HG2 ILE 5 HG21 ILE 5 24.214 15.010 15.010 34 2HG2 ILE 5 HG23 ILE 5 25.712 15.867 15.867 35 3HG2 ILE 5 HG22 ILE 5 24.158 16.620 16.620 36 1HD1 ILE 5 HD12 ILE 5 26.107 16.678 16.678 37 2HD1 ILE 5 HD11 ILE 5 27.680 16.193 16.193 38 3HD1 ILE 5 HD13 ILE 5 27.111 15.546 15.546 39 H GLN 6 HN GLN 6 21.658 12.872 12.872 40 HA GLN 6 HA GLN 6 20.020 14.578 14.578 41 1HB GLN 6 HB2 GLN 6 19.589 15.288 15.288 42 2HB GLN 6 HB1 GLN 6 19.461 13.621 13.621 43 1HG GLN 6 HG2 GLN 6 17.428 13.280 13.280 44 2HG GLN 6 HG1 GLN 6 17.595 14.858 14.858 45 1HE2 GLN 6 HE22 GLN 6 15.345 14.894 14.894 46 2HE2 GLN 6 HE21 GLN 6 15.450 13.731 13.731 47 H LEU 7 HN LEU 7 20.156 11.441 11.441 48 HA LEU 7 HA LEU 7 18.014 10.309 10.309 49 1HB LEU 7 HB2 LEU 7 19.931 9.346 9.346 50 2HB LEU 7 HB1 LEU 7 19.442 8.129 8.129 51 HG LEU 7 HG LEU 7 17.909 8.119 8.119 52 1HD1 LEU 7 HD13 LEU 7 17.138 7.812 7.812 53 2HD1 LEU 7 HD12 LEU 7 16.439 9.422 9.422 54 3HD1 LEU 7 HD11 LEU 7 15.896 8.113 8.113 55 1HD2 LEU 7 HD23 LEU 7 18.325 10.626 10.626 56 2HD2 LEU 7 HD22 LEU 7 16.676 10.043 10.043 57 3HD2 LEU 7 HD21 LEU 7 17.107 10.923 10.923 58 1HN NLE 8 HN NLE 8 21.113 11.148 11.148 59 HA NLE 8 HA NLE 8 21.544 9.062 9.062 60 1HB NLE 8 HB1 NLE 8 23.565 10.601 10.601 61 2HB NLE 8 HB2 NLE 8 23.124 11.456 11.456 62 1HG NLE 8 HG1 NLE 8 23.171 9.170 9.170 63 2HG NLE 8 HG2 NLE 8 23.958 8.563 8.563 64 1HD NLE 8 HD1 NLE 8 25.776 10.169 10.169 65 2HD NLE 8 HD2 NLE 8 24.960 10.907 10.907 66 1HE NLE 8 HE1 NLE 8 25.590 7.966 7.966 67 2HE NLE 8 HE2 NLE 8 26.847 9.136 9.136 68 3HE NLE 8 HE3 NLE 8 25.369 9.065 9.065 69 H HIS 9 HN HIS 9 20.258 12.236 12.236 70 HA HIS 9 HA HIS 9 20.475 13.146 13.146 71 1HB HIS 9 HB2 HIS 9 19.662 15.034 15.034 72 2HB HIS 9 HB1 HIS 9 19.568 14.162 14.162 73 HD1 HIS 9 HD1 HIS 9 17.442 15.057 15.057 74 HD2 HIS 9 HD2 HIS 9 16.963 13.589 13.589 75 HE1 HIS 9 HE1 HIS 9 14.952 15.047 15.047 76 H ASN 10 HN ASN 10 17.871 11.520 11.520 77 HA ASN 10 HA ASN 10 15.987 11.415 11.415 78 1HB ASN 10 HB2 ASN 10 16.367 9.408 9.408 79 2HB ASN 10 HB1 ASN 10 14.902 9.644 9.644 80 1HD2 ASN 10 HD22 ASN 10 15.775 12.220 12.220 81 2HD2 ASN 10 HD21 ASN 10 16.885 11.020 11.020 82 H LEU 11 HN LEU 11 18.931 9.677 9.677 83 HA LEU 11 HA LEU 11 18.203 7.892 7.892 84 1HB LEU 11 HB2 LEU 11 18.411 6.746 6.746 85 2HB LEU 11 HB1 LEU 11 20.132 7.129 7.129 86 HG LEU 11 HG LEU 11 19.505 6.050 6.050 87 1HD1 LEU 11 HD12 LEU 11 17.451 5.250 5.250 88 2HD1 LEU 11 HD11 LEU 11 18.617 3.980 3.980 89 3HD1 LEU 11 HD13 LEU 11 18.107 4.257 4.257 90 1HD2 LEU 11 HD21 LEU 11 20.829 4.892 4.892 91 2HD2 LEU 11 HD23 LEU 11 21.617 5.704 5.704 92 3HD2 LEU 11 HD22 LEU 11 20.882 4.117 4.117 93 H GLY 12 HN GLY 12 19.190 9.693 9.693 94 1HA GLY 12 HA2 GLY 12 22.149 9.867 9.867 95 2HA GLY 12 HA1 GLY 12 21.142 10.954 10.954 96 1HN ORN 13 HN ORN 13 20.047 9.956 9.956 97 HA ORN 13 HA ORN 13 20.548 9.071 9.071 98 1HB ORN 13 HB1 ORN 13 19.054 7.456 7.456 99 2HB ORN 13 HB2 ORN 13 19.987 6.742 6.742 100 1HG ORN 13 HG1 ORN 13 21.678 6.541 6.541 101 2HG ORN 13 HG2 ORN 13 20.082 6.172 6.172 102 1HD ORN 13 HD1 ORN 13 20.258 4.112 4.112 103 2HD ORN 13 HD2 ORN 13 20.253 4.848 4.848 104 1HNE ORN 13 HE1 ORN 13 22.885 5.097 5.097 105 H HIS 14 HN HIS 14 22.991 9.901 9.901 106 HA HIS 14 HA HIS 14 25.277 9.620 9.620 107 1HB HIS 14 HB2 HIS 14 23.937 7.980 7.980 108 2HB HIS 14 HB1 HIS 14 25.208 6.978 6.978 109 HD1 HIS 14 HD1 HIS 14 24.640 9.729 9.729 110 HD2 HIS 14 HD2 HIS 14 27.882 8.210 8.210 111 HE1 HIS 14 HE1 HIS 14 26.721 10.691 10.691 112 H LEU 15 HN LEU 15 26.701 8.990 8.990 113 HA LEU 15 HA LEU 15 25.920 6.792 6.792 114 1HB LEU 15 HB2 LEU 15 27.696 7.575 7.575 115 2HB LEU 15 HB1 LEU 15 26.830 8.992 8.992 116 HG LEU 15 HG LEU 15 28.860 8.366 8.366 117 1HD1 LEU 15 HD12 LEU 15 29.774 7.202 7.202 118 2HD1 LEU 15 HD11 LEU 15 30.089 8.853 8.853 119 3HD1 LEU 15 HD13 LEU 15 30.849 8.245 8.245 120 1HD2 LEU 15 HD23 LEU 15 27.742 10.579 10.579 121 2HD2 LEU 15 HD22 LEU 15 28.989 10.622 10.622 122 3HD2 LEU 15 HD21 LEU 15 29.445 10.607 10.607 123 H ASN 16 HN ASN 16 26.947 6.412 6.412 124 HA ASN 16 HA ASN 16 29.475 4.959 4.959 125 1HB ASN 16 HB2 ASN 16 29.707 4.875 4.875 126 2HB ASN 16 HB1 ASN 16 28.898 6.419 6.419 127 1HD2 ASN 16 HD22 ASN 16 25.679 4.512 4.512 128 2HD2 ASN 16 HD21 ASN 16 26.269 5.035 5.035 129 H GLU 17 HN GLU 17 26.229 4.279 4.279 130 HA GLU 17 HA GLU 17 26.237 1.585 1.585 131 1HB GLU 17 HB2 GLU 17 24.326 3.055 3.055 132 2HB GLU 17 HB1 GLU 17 24.052 1.404 1.404 133 1HG GLU 17 HG2 GLU 17 24.078 2.135 2.135 134 2HG GLU 17 HG1 GLU 17 24.499 3.776 3.776 135 1HN NLE 18 HN NLE 18 26.536 2.994 2.994 136 HA NLE 18 HA NLE 18 27.007 0.281 0.281 137 1HB NLE 18 HB1 NLE 18 27.042 2.840 2.840 138 2HB NLE 18 HB2 NLE 18 25.515 2.101 2.101 139 1HG NLE 18 HG1 NLE 18 25.992 0.102 0.102 140 2HG NLE 18 HG2 NLE 18 27.685 0.550 0.550 141 1HD NLE 18 HD1 NLE 18 25.696 2.485 2.485 142 2HD NLE 18 HD2 NLE 18 25.789 0.943 0.943 143 1HE NLE 18 HE1 NLE 18 27.395 2.292 2.292 144 2HE NLE 18 HE2 NLE 18 28.351 1.317 1.317 145 3HE NLE 18 HE3 NLE 18 27.964 2.991 2.991 146 H GLU 19 HN GLU 19 28.968 1.607 1.607 147 HA GLU 19 HA GLU 19 31.164 2.465 2.465 148 1HB GLU 19 HB2 GLU 19 30.566 2.503 2.503 149 2HB GLU 19 HB1 GLU 19 32.196 1.895 1.895 150 1HG GLU 19 HG2 GLU 19 31.038 4.496 4.496 151 2HG GLU 19 HG1 GLU 19 32.269 4.327 4.327 152 H ARG 20 HN ARG 20 30.514 -0.364 -0.364 153 HA ARG 20 HA ARG 20 32.907 -1.736 -1.736 154 1HB ARG 20 HB2 ARG 20 30.801 -3.119 -3.119 155 2HB ARG 20 HB1 ARG 20 32.551 -3.332 -3.332 156 1HG ARG 20 HG2 ARG 20 31.020 -0.946 -0.946 157 2HG ARG 20 HG1 ARG 20 31.865 -2.166 -2.166 158 1HD ARG 20 HD2 ARG 20 33.923 -1.445 -1.445 159 2HD ARG 20 HD1 ARG 20 32.993 0.044 0.044 160 HE ARG 20 HE ARG 20 33.689 0.563 0.563 161 1HH1 ARG 20 HH21 ARG 20 32.477 -0.658 -0.658 162 2HH1 ARG 20 HH22 ARG 20 33.429 -2.001 -2.001 163 1HH2 ARG 20 HH11 ARG 20 35.364 -2.120 -2.120 164 2HH2 ARG 20 HH12 ARG 20 35.065 -2.827 -2.827 165 H VAL 21 HN VAL 21 29.330 -2.436 -2.436 166 HA VAL 21 HA VAL 21 29.469 -4.608 -4.608 167 HB VAL 21 HB VAL 21 27.293 -3.826 -3.826 168 1HG1 VAL 21 HG12 VAL 21 27.814 -1.401 -1.401 169 2HG1 VAL 21 HG11 VAL 21 26.318 -1.728 -1.728 170 3HG1 VAL 21 HG13 VAL 21 27.809 -1.417 -1.417 171 1HG2 VAL 21 HG23 VAL 21 27.886 -4.278 -4.278 172 2HG2 VAL 21 HG22 VAL 21 26.537 -4.877 -4.877 173 3HG2 VAL 21 HG21 VAL 21 26.439 -3.290 -3.290 174 H GLU 22 HN GLU 22 30.204 -1.293 -1.293 175 HA GLU 22 HA GLU 22 30.367 -1.328 -1.328 176 1HB GLU 22 HB2 GLU 22 30.435 0.888 0.888 177 2HB GLU 22 HB1 GLU 22 31.064 0.468 0.468 178 1HG GLU 22 HG2 GLU 22 33.279 0.606 0.606 179 2HG GLU 22 HG1 GLU 22 32.916 0.181 0.181 180 H TRP 23 HN TRP 23 32.838 -0.998 -0.998 181 HA TRP 23 HA TRP 23 34.964 -1.863 -1.863 182 1HB TRP 23 HB2 TRP 23 36.190 -0.970 -0.970 183 2HB TRP 23 HB1 TRP 23 34.651 -0.423 -0.423 184 HD1 TRP 23 HD1 TRP 23 34.619 -0.685 -0.685 185 HE1 TRP 23 HE1 TRP 23 35.539 -2.381 -2.381 186 HE3 TRP 23 HE3 TRP 23 36.622 -4.045 -4.045 187 HZ2 TRP 23 HZ2 TRP 23 36.979 -4.874 -4.874 188 HZ3 TRP 23 HZ3 TRP 23 37.795 -6.086 -6.086 189 HH2 TRP 23 HH2 TRP 23 37.955 -6.508 -6.508 190 H LEU 24 HN LEU 24 33.474 -3.452 -3.452 191 HA LEU 24 HA LEU 24 34.756 -5.889 -5.889 192 1HB LEU 24 HB2 LEU 24 32.250 -4.853 -4.853 193 2HB LEU 24 HB1 LEU 24 31.946 -6.368 -6.368 194 HG LEU 24 HG LEU 24 33.321 -7.592 -7.592 195 1HD1 LEU 24 HD12 LEU 24 34.405 -4.866 -4.866 196 2HD1 LEU 24 HD11 LEU 24 34.592 -6.180 -6.180 197 3HD1 LEU 24 HD13 LEU 24 35.283 -6.323 -6.323 198 1HD2 LEU 24 HD21 LEU 24 31.476 -5.580 -5.580 199 2HD2 LEU 24 HD23 LEU 24 31.496 -7.332 -7.332 200 3HD2 LEU 24 HD22 LEU 24 32.588 -6.320 -6.320 201 H ARG 25 HN ARG 25 32.295 -4.773 -4.773 202 HA ARG 25 HA ARG 25 31.667 -7.106 -7.106 203 1HB ARG 25 HB2 ARG 25 30.675 -4.923 -4.923 204 2HB ARG 25 HB1 ARG 25 32.214 -4.386 -4.386 205 1HG ARG 25 HG2 ARG 25 31.833 -5.459 -5.459 206 2HG ARG 25 HG1 ARG 25 31.382 -6.947 -6.947 207 1HD ARG 25 HD2 ARG 25 29.188 -5.515 -5.515 208 2HD ARG 25 HD1 ARG 25 29.655 -4.704 -4.704 209 HE ARG 25 HE ARG 25 29.505 -7.665 -7.665 210 1HH1 ARG 25 HH21 ARG 25 29.549 -6.847 -6.847 211 2HH1 ARG 25 HH22 ARG 25 27.923 -6.446 -6.446 212 1HH2 ARG 25 HH11 ARG 25 26.821 -6.168 -6.168 213 2HH2 ARG 25 HH12 ARG 25 26.378 -6.062 -6.062 214 H LYS 26 HN LYS 26 34.493 -5.009 -5.009 215 HA LYS 26 HA LYS 26 35.533 -6.866 -6.866 216 1HB LYS 26 HB2 LYS 26 36.268 -4.220 -4.220 217 2HB LYS 26 HB1 LYS 26 37.630 -5.220 -5.220 218 1HG LYS 26 HG2 LYS 26 37.061 -5.107 -5.107 219 2HG LYS 26 HG1 LYS 26 35.331 -5.186 -5.186 220 1HD LYS 26 HD2 LYS 26 35.122 -2.913 -2.913 221 2HD LYS 26 HD1 LYS 26 36.719 -2.715 -2.715 222 1HE LYS 26 HE2 LYS 26 37.784 -3.046 -3.046 223 2HE LYS 26 HE1 LYS 26 36.218 -3.361 -3.361 224 1HZ LYS 26 HZ1 LYS 26 35.709 -1.026 -1.026 225 2HZ LYS 26 HZ3 LYS 26 37.382 -0.838 -0.838 226 3HZ LYS 26 HZ2 LYS 26 36.392 -1.166 -1.166 227 H LYS 27 HN LYS 27 35.149 -8.094 -8.094 228 HA LYS 27 HA LYS 27 37.984 -8.611 -8.611 229 1HB LYS 27 HB2 LYS 27 36.016 -7.786 -7.786 230 2HB LYS 27 HB1 LYS 27 35.736 -9.526 -9.526 231 1HG LYS 27 HG2 LYS 27 38.297 -8.050 -8.050 232 2HG LYS 27 HG1 LYS 27 37.294 -8.994 -8.994 233 1HD LYS 27 HD2 LYS 27 37.779 -11.030 -11.030 234 2HD LYS 27 HD1 LYS 27 38.851 -10.071 -10.071 235 1HE LYS 27 HE2 LYS 27 40.479 -10.645 -10.645 236 2HE LYS 27 HE1 LYS 27 39.742 -9.453 -9.453 237 1HZ LYS 27 HZ1 LYS 27 38.179 -11.545 -11.545 238 2HZ LYS 27 HZ3 LYS 27 39.623 -12.354 -12.354 239 3HZ LYS 27 HZ2 LYS 27 39.584 -11.222 -11.222 240 H LEU 28 HN LEU 28 34.911 -10.007 -10.007 241 HA LEU 28 HA LEU 28 36.053 -12.744 -12.744 242 1HB LEU 28 HB2 LEU 28 33.415 -11.625 -11.625 243 2HB LEU 28 HB1 LEU 28 33.447 -12.749 -12.749 244 HG LEU 28 HG LEU 28 34.923 -13.882 -13.882 245 1HD1 LEU 28 HD13 LEU 28 32.309 -12.580 -12.580 246 2HD1 LEU 28 HD12 LEU 28 32.643 -14.164 -14.164 247 3HD1 LEU 28 HD11 LEU 28 33.730 -12.812 -12.812 248 1HD2 LEU 28 HD21 LEU 28 33.108 -14.630 -14.630 249 2HD2 LEU 28 HD23 LEU 28 33.951 -15.701 -15.701 250 3HD2 LEU 28 HD22 LEU 28 32.345 -15.094 -15.094 251 H GLN 29 HN GLN 29 35.092 -10.243 -10.243 252 HA GLN 29 HA GLN 29 35.078 -11.836 -11.836 253 1HB GLN 29 HB2 GLN 29 34.178 -9.540 -9.540 254 2HB GLN 29 HB1 GLN 29 35.799 -8.909 -8.909 255 1HG GLN 29 HG2 GLN 29 36.566 -9.674 -9.674 256 2HG GLN 29 HG1 GLN 29 35.066 -10.559 -10.559 257 1HE2 GLN 29 HE22 GLN 29 34.950 -6.446 -6.446 258 2HE2 GLN 29 HE21 GLN 29 36.094 -7.181 -7.181 259 H ASP 30 HN ASP 30 37.604 -10.977 -10.977 260 HA ASP 30 HA ASP 30 39.656 -11.302 -11.302 261 1HB ASP 30 HB2 ASP 30 41.092 -10.865 -10.865 262 2HB ASP 30 HB1 ASP 30 40.556 -9.584 -9.584 263 H VAL 31 HN VAL 31 38.375 -13.622 -13.622 264 HA VAL 31 HA VAL 31 40.123 -15.203 -15.203 265 HB VAL 31 HB VAL 31 37.307 -15.711 -15.711 266 1HG1 VAL 31 HG13 VAL 31 39.366 -17.538 -17.538 267 2HG1 VAL 31 HG12 VAL 31 37.674 -17.760 -17.760 268 3HG1 VAL 31 HG11 VAL 31 38.163 -17.872 -17.872 269 1HG2 VAL 31 HG23 VAL 31 37.867 -14.189 -14.189 270 2HG2 VAL 31 HG22 VAL 31 36.677 -15.469 -15.469 271 3HG2 VAL 31 HG21 VAL 31 38.331 -15.685 -15.685 272 H HIS 32 HN HIS 32 41.769 -15.371 -15.371 273 HA HIS 32 HA HIS 32 41.019 -16.803 -16.803 274 1HB HIS 32 HB2 HIS 32 43.540 -16.490 -16.490 275 2HB HIS 32 HB1 HIS 32 42.543 -15.036 -15.036 276 HD1 HIS 32 HD1 HIS 32 44.777 -17.047 -17.047 277 HD2 HIS 32 HD2 HIS 32 43.367 -13.153 -13.153 278 HE1 HIS 32 HE1 HIS 32 45.952 -15.639 -15.639 279 H ASN 33 HN ASN 33 41.399 -17.800 -17.800 280 HA ASN 33 HA ASN 33 43.485 -19.794 -19.794 281 1HB ASN 33 HB2 ASN 33 41.612 -18.868 -18.868 282 2HB ASN 33 HB1 ASN 33 41.523 -20.627 -20.627 283 1HD2 ASN 33 HD22 ASN 33 44.712 -21.129 -21.129 284 2HD2 ASN 33 HD21 ASN 33 43.341 -21.847 -21.847 285 H PHE 34 HN PHE 34 39.996 -19.779 -19.779 286 HA PHE 34 HA PHE 34 40.057 -22.661 -22.661 287 1HB PHE 34 HB2 PHE 34 38.115 -21.767 -21.767 288 2HB PHE 34 HB1 PHE 34 37.786 -20.650 -20.650 289 HD1 PHE 34 HD2 PHE 34 38.021 -24.260 -24.260 290 HD2 PHE 34 HD1 PHE 34 36.613 -21.357 -21.357 291 HE1 PHE 34 HE2 PHE 34 36.733 -26.027 -26.027 292 HE2 PHE 34 HE1 PHE 34 35.325 -23.124 -23.124 293 HZ PHE 34 HZ PHE 34 35.385 -25.459 -25.459 Start of MODEL 4 1 1H SER 1 HT3 SER 1 -1.492 10.113 10.113 2 2H SER 1 HT2 SER 1 -2.565 8.817 8.817 3 3H SER 1 HT1 SER 1 -1.001 8.529 8.529 4 HA SER 1 HA SER 1 -0.820 7.917 7.917 5 1HB SER 1 HB2 SER 1 -1.711 9.557 9.557 6 2HB SER 1 HB1 SER 1 -2.904 8.621 8.621 7 HG SER 1 HG SER 1 -2.646 11.260 11.260 8 H VAL 2 HN VAL 2 1.227 8.723 8.723 9 HA VAL 2 HA VAL 2 2.329 11.079 11.079 10 HB VAL 2 HB VAL 2 2.314 10.404 10.404 11 1HG1 VAL 2 HG13 VAL 2 4.908 11.159 11.159 12 2HG1 VAL 2 HG12 VAL 2 4.597 11.486 11.486 13 3HG1 VAL 2 HG11 VAL 2 4.619 9.825 9.825 14 1HG2 VAL 2 HG23 VAL 2 2.747 12.855 12.855 15 2HG2 VAL 2 HG22 VAL 2 1.352 12.459 12.459 16 3HG2 VAL 2 HG21 VAL 2 2.884 12.904 12.904 17 H SER 3 HN SER 3 4.716 10.932 10.932 18 HA SER 3 HA SER 3 5.420 8.224 8.224 19 1HB SER 3 HB2 SER 3 5.904 10.698 10.698 20 2HB SER 3 HB1 SER 3 7.411 10.393 10.393 21 HG SER 3 HG SER 3 6.995 9.575 9.575 22 H GLU 4 HN GLU 4 5.292 8.478 8.478 23 HA GLU 4 HA GLU 4 7.810 8.983 8.983 24 1HB GLU 4 HB2 GLU 4 5.332 8.356 8.356 25 2HB GLU 4 HB1 GLU 4 6.159 6.814 6.814 26 1HG GLU 4 HG2 GLU 4 7.744 9.159 9.159 27 2HG GLU 4 HG1 GLU 4 6.279 8.908 8.908 28 H ILE 5 HN ILE 5 6.397 5.962 5.962 29 HA ILE 5 HA ILE 5 8.882 4.494 4.494 30 HB ILE 5 HB ILE 5 6.589 3.482 3.482 31 1HG1 ILE 5 HG12 ILE 5 6.031 2.589 2.589 32 2HG1 ILE 5 HG11 ILE 5 6.618 4.218 4.218 33 1HG2 ILE 5 HG23 ILE 5 8.913 2.305 2.305 34 2HG2 ILE 5 HG22 ILE 5 8.094 1.915 1.915 35 3HG2 ILE 5 HG21 ILE 5 7.411 1.381 1.381 36 1HD1 ILE 5 HD12 ILE 5 5.000 4.675 4.675 37 2HD1 ILE 5 HD11 ILE 5 4.145 3.355 3.355 38 3HD1 ILE 5 HD13 ILE 5 4.484 4.844 4.844 39 H GLN 6 HN GLN 6 9.977 6.243 6.243 40 HA GLN 6 HA GLN 6 10.520 4.973 4.973 41 1HB GLN 6 HB2 GLN 6 8.501 6.478 6.478 42 2HB GLN 6 HB1 GLN 6 9.541 7.844 7.844 43 1HG GLN 6 HG2 GLN 6 11.128 7.053 7.053 44 2HG GLN 6 HG1 GLN 6 9.899 5.880 5.880 45 1HE2 GLN 6 HE22 GLN 6 8.599 8.376 8.376 46 2HE2 GLN 6 HE21 GLN 6 9.295 6.832 6.832 47 H LEU 7 HN LEU 7 10.959 7.999 7.999 48 HA LEU 7 HA LEU 7 13.641 8.358 8.358 49 1HB LEU 7 HB2 LEU 7 11.913 9.710 9.710 50 2HB LEU 7 HB1 LEU 7 13.654 9.871 9.871 51 HG LEU 7 HG LEU 7 12.867 11.704 11.704 52 1HD1 LEU 7 HD12 LEU 7 14.974 10.035 10.035 53 2HD1 LEU 7 HD11 LEU 7 14.107 10.056 10.056 54 3HD1 LEU 7 HD13 LEU 7 14.664 11.567 11.567 55 1HD2 LEU 7 HD21 LEU 7 11.521 9.441 9.441 56 2HD2 LEU 7 HD23 LEU 7 10.930 11.071 11.071 57 3HD2 LEU 7 HD22 LEU 7 12.084 10.793 10.793 58 1HN NLE 8 HN NLE 8 12.304 6.240 6.240 59 HA NLE 8 HA NLE 8 14.648 5.953 5.953 60 1HB NLE 8 HB1 NLE 8 12.642 3.804 3.804 61 2HB NLE 8 HB2 NLE 8 11.942 5.399 5.399 62 1HG NLE 8 HG1 NLE 8 14.188 5.506 5.506 63 2HG NLE 8 HG2 NLE 8 13.744 3.804 3.804 64 1HD NLE 8 HD1 NLE 8 11.312 5.154 5.154 65 2HD NLE 8 HD2 NLE 8 12.436 6.161 6.161 66 1HE NLE 8 HE1 NLE 8 12.540 3.197 3.197 67 2HE NLE 8 HE2 NLE 8 11.209 4.091 4.091 68 3HE NLE 8 HE3 NLE 8 12.876 4.496 4.496 69 H HIS 9 HN HIS 9 13.366 4.793 4.793 70 HA HIS 9 HA HIS 9 14.743 2.247 2.247 71 1HB HIS 9 HB2 HIS 9 13.330 2.000 2.000 72 2HB HIS 9 HB1 HIS 9 12.804 3.659 3.659 73 HD1 HIS 9 HD1 HIS 9 15.482 1.683 1.683 74 HD2 HIS 9 HD2 HIS 9 13.578 5.390 5.390 75 HE1 HIS 9 HE1 HIS 9 16.265 2.784 2.784 76 H ASN 10 HN ASN 10 15.756 5.471 5.471 77 HA ASN 10 HA ASN 10 17.940 5.000 5.000 78 1HB ASN 10 HB2 ASN 10 17.328 7.329 7.329 79 2HB ASN 10 HB1 ASN 10 18.623 7.312 7.312 80 1HD2 ASN 10 HD22 ASN 10 14.723 7.478 7.478 81 2HD2 ASN 10 HD21 ASN 10 15.050 6.850 6.850 82 H LEU 11 HN LEU 11 17.503 5.127 5.127 83 HA LEU 11 HA LEU 11 20.138 5.307 5.307 84 1HB LEU 11 HB2 LEU 11 17.741 4.745 4.745 85 2HB LEU 11 HB1 LEU 11 18.546 3.181 3.181 86 HG LEU 11 HG LEU 11 20.589 4.614 4.614 87 1HD1 LEU 11 HD13 LEU 11 18.551 6.594 6.594 88 2HD1 LEU 11 HD12 LEU 11 18.883 6.426 6.426 89 3HD1 LEU 11 HD11 LEU 11 20.193 6.810 6.810 90 1HD2 LEU 11 HD23 LEU 11 18.769 3.040 3.040 91 2HD2 LEU 11 HD22 LEU 11 20.048 3.882 3.882 92 3HD2 LEU 11 HD21 LEU 11 18.426 4.570 4.570 93 H GLY 12 HN GLY 12 18.450 2.204 2.204 94 1HA GLY 12 HA2 GLY 12 19.324 0.280 0.280 95 2HA GLY 12 HA1 GLY 12 20.851 1.137 1.137 96 1HN ORN 13 HN ORN 13 19.116 0.663 0.663 97 HA ORN 13 HA ORN 13 19.690 -0.653 -0.653 98 1HB ORN 13 HB1 ORN 13 22.092 -1.736 -1.736 99 2HB ORN 13 HB2 ORN 13 20.479 -2.296 -2.296 100 1HG ORN 13 HG1 ORN 13 20.212 -3.448 -3.448 101 2HG ORN 13 HG2 ORN 13 21.011 -2.200 -2.200 102 1HD ORN 13 HD1 ORN 13 22.919 -3.428 -3.428 103 2HD ORN 13 HD2 ORN 13 22.094 -4.677 -4.677 104 1HNE ORN 13 HE1 ORN 13 22.941 -3.656 -3.656 105 H HIS 14 HN HIS 14 21.526 1.691 1.691 106 HA HIS 14 HA HIS 14 23.020 3.250 3.250 107 1HB HIS 14 HB2 HIS 14 21.660 2.594 2.594 108 2HB HIS 14 HB1 HIS 14 23.127 1.709 1.709 109 HD1 HIS 14 HD1 HIS 14 24.151 4.540 4.540 110 HD2 HIS 14 HD2 HIS 14 23.054 3.997 3.997 111 HE1 HIS 14 HE1 HIS 14 25.027 6.549 6.549 112 H LEU 15 HN LEU 15 25.214 3.296 3.296 113 HA LEU 15 HA LEU 15 26.600 0.719 0.719 114 1HB LEU 15 HB2 LEU 15 28.058 3.313 3.313 115 2HB LEU 15 HB1 LEU 15 28.168 1.860 1.860 116 HG LEU 15 HG LEU 15 26.001 3.970 3.970 117 1HD1 LEU 15 HD12 LEU 15 28.345 3.719 3.719 118 2HD1 LEU 15 HD11 LEU 15 27.172 2.948 2.948 119 3HD1 LEU 15 HD13 LEU 15 26.925 4.613 4.613 120 1HD2 LEU 15 HD21 LEU 15 25.805 1.118 1.118 121 2HD2 LEU 15 HD23 LEU 15 24.530 2.337 2.337 122 3HD2 LEU 15 HD22 LEU 15 25.471 2.047 2.047 123 H ASN 16 HN ASN 16 25.796 1.990 1.990 124 HA ASN 16 HA ASN 16 28.383 2.474 2.474 125 1HB ASN 16 HB2 ASN 16 25.746 3.170 3.170 126 2HB ASN 16 HB1 ASN 16 26.134 1.951 1.951 127 1HD2 ASN 16 HD22 ASN 16 27.594 4.628 4.628 128 2HD2 ASN 16 HD21 ASN 16 26.314 3.515 3.515 129 H GLU 17 HN GLU 17 26.602 -0.243 -0.243 130 HA GLU 17 HA GLU 17 27.294 -1.965 -1.965 131 1HB GLU 17 HB2 GLU 17 26.604 -2.907 -2.907 132 2HB GLU 17 HB1 GLU 17 26.302 -3.722 -3.722 133 1HG GLU 17 HG2 GLU 17 24.430 -2.484 -2.484 134 2HG GLU 17 HG1 GLU 17 25.062 -1.039 -1.039 135 1HN NLE 18 HN NLE 18 28.734 -0.985 -0.985 136 HA NLE 18 HA NLE 18 30.827 -3.065 -3.065 137 1HB NLE 18 HB1 NLE 18 31.056 -0.744 -0.744 138 2HB NLE 18 HB2 NLE 18 29.678 -1.815 -1.815 139 1HG NLE 18 HG1 NLE 18 32.154 -3.292 -3.292 140 2HG NLE 18 HG2 NLE 18 32.267 -2.237 -2.237 141 1HD NLE 18 HD1 NLE 18 29.957 -3.203 -3.203 142 2HD NLE 18 HD2 NLE 18 30.294 -4.461 -4.461 143 1HE NLE 18 HE1 NLE 18 32.581 -4.674 -4.674 144 2HE NLE 18 HE2 NLE 18 31.743 -3.842 -3.842 145 3HE NLE 18 HE3 NLE 18 31.142 -5.393 -5.393 146 H GLU 19 HN GLU 19 30.545 -1.000 -1.000 147 HA GLU 19 HA GLU 19 32.986 0.635 0.635 148 1HB GLU 19 HB2 GLU 19 30.535 0.984 0.984 149 2HB GLU 19 HB1 GLU 19 31.831 0.957 0.957 150 1HG GLU 19 HG2 GLU 19 33.064 2.659 2.659 151 2HG GLU 19 HG1 GLU 19 31.752 2.702 2.702 152 H ARG 20 HN ARG 20 31.853 -2.160 -2.160 153 HA ARG 20 HA ARG 20 34.274 -2.115 -2.115 154 1HB ARG 20 HB2 ARG 20 32.443 -4.479 -4.479 155 2HB ARG 20 HB1 ARG 20 33.185 -3.639 -3.639 156 1HG ARG 20 HG2 ARG 20 30.795 -2.725 -2.725 157 2HG ARG 20 HG1 ARG 20 30.811 -3.199 -3.199 158 1HD ARG 20 HD2 ARG 20 32.778 -1.188 -1.188 159 2HD ARG 20 HD1 ARG 20 31.369 -0.615 -0.615 160 HE ARG 20 HE ARG 20 30.166 -0.498 -0.498 161 1HH1 ARG 20 HH11 ARG 20 30.066 -2.500 -2.500 162 2HH1 ARG 20 HH12 ARG 20 31.381 -2.389 -2.389 163 1HH2 ARG 20 HH21 ARG 20 33.217 -0.195 -0.195 164 2HH2 ARG 20 HH22 ARG 20 33.164 -1.083 -1.083 165 H VAL 21 HN VAL 21 32.834 -4.690 -4.690 166 HA VAL 21 HA VAL 21 35.176 -6.235 -6.235 167 HB VAL 21 HB VAL 21 33.131 -6.908 -6.908 168 1HG1 VAL 21 HG11 VAL 21 33.116 -4.265 -4.265 169 2HG1 VAL 21 HG13 VAL 21 33.523 -5.174 -5.174 170 3HG1 VAL 21 HG12 VAL 21 32.043 -5.542 -5.542 171 1HG2 VAL 21 HG23 VAL 21 35.661 -7.323 -7.323 172 2HG2 VAL 21 HG22 VAL 21 34.257 -7.983 -7.983 173 3HG2 VAL 21 HG21 VAL 21 35.012 -6.499 -6.499 174 H GLU 22 HN GLU 22 34.480 -3.088 -3.088 175 HA GLU 22 HA GLU 22 36.712 -2.745 -2.745 176 1HB GLU 22 HB2 GLU 22 35.308 -0.924 -0.924 177 2HB GLU 22 HB1 GLU 22 34.681 -1.073 -1.073 178 1HG GLU 22 HG2 GLU 22 36.299 0.317 0.317 179 2HG GLU 22 HG1 GLU 22 37.505 -0.104 -0.104 180 H TRP 23 HN TRP 23 36.157 -1.300 -1.300 181 HA TRP 23 HA TRP 23 38.874 -0.730 -0.730 182 1HB TRP 23 HB2 TRP 23 38.018 0.325 0.325 183 2HB TRP 23 HB1 TRP 23 36.514 0.094 0.094 184 HD1 TRP 23 HD1 TRP 23 34.719 -0.510 -0.510 185 HE1 TRP 23 HE1 TRP 23 34.506 -1.958 -1.958 186 HE3 TRP 23 HE3 TRP 23 39.438 -2.140 -2.140 187 HZ2 TRP 23 HZ2 TRP 23 36.195 -3.601 -3.601 188 HZ3 TRP 23 HZ3 TRP 23 40.190 -3.630 -3.630 189 HH2 TRP 23 HH2 TRP 23 38.556 -4.371 -4.371 190 H LEU 24 HN LEU 24 36.808 -3.205 -3.205 191 HA LEU 24 HA LEU 24 38.586 -4.649 -4.649 192 1HB LEU 24 HB2 LEU 24 36.213 -5.302 -5.302 193 2HB LEU 24 HB1 LEU 24 37.235 -6.664 -6.664 194 HG LEU 24 HG LEU 24 37.153 -5.328 -5.328 195 1HD1 LEU 24 HD12 LEU 24 35.467 -3.770 -3.770 196 2HD1 LEU 24 HD11 LEU 24 34.339 -5.120 -5.120 197 3HD1 LEU 24 HD13 LEU 24 35.012 -4.402 -4.402 198 1HD2 LEU 24 HD22 LEU 24 36.432 -7.777 -7.777 199 2HD2 LEU 24 HD21 LEU 24 36.097 -7.222 -7.222 200 3HD2 LEU 24 HD23 LEU 24 34.844 -7.123 -7.123 201 H ARG 25 HN ARG 25 38.392 -4.623 -4.623 202 HA ARG 25 HA ARG 25 40.124 -6.829 -6.829 203 1HB ARG 25 HB2 ARG 25 38.738 -5.638 -5.638 204 2HB ARG 25 HB1 ARG 25 39.899 -4.312 -4.312 205 1HG ARG 25 HG2 ARG 25 41.391 -5.443 -5.443 206 2HG ARG 25 HG1 ARG 25 41.196 -6.912 -6.912 207 1HD ARG 25 HD2 ARG 25 38.985 -6.099 -6.099 208 2HD ARG 25 HD1 ARG 25 40.426 -6.857 -6.857 209 HE ARG 25 HE ARG 25 38.367 -8.259 -8.259 210 1HH1 ARG 25 HH11 ARG 25 39.746 -8.885 -8.885 211 2HH1 ARG 25 HH12 ARG 25 40.953 -10.051 -10.051 212 1HH2 ARG 25 HH21 ARG 25 40.809 -9.342 -9.342 213 2HH2 ARG 25 HH22 ARG 25 41.553 -10.313 -10.313 214 H LYS 26 HN LYS 26 40.891 -3.347 -3.347 215 HA LYS 26 HA LYS 26 43.709 -3.677 -3.677 216 1HB LYS 26 HB2 LYS 26 42.141 -1.517 -1.517 217 2HB LYS 26 HB1 LYS 26 43.862 -1.414 -1.414 218 1HG LYS 26 HG2 LYS 26 43.327 -1.719 -1.719 219 2HG LYS 26 HG1 LYS 26 41.610 -1.724 -1.724 220 1HD LYS 26 HD2 LYS 26 41.567 0.531 0.531 221 2HD LYS 26 HD1 LYS 26 43.238 0.555 0.555 222 1HE LYS 26 HE2 LYS 26 43.479 1.644 1.644 223 2HE LYS 26 HE1 LYS 26 43.752 -0.023 -0.023 224 1HZ LYS 26 HZ3 LYS 26 41.050 0.244 0.244 225 2HZ LYS 26 HZ2 LYS 26 41.597 1.753 1.753 226 3HZ LYS 26 HZ1 LYS 26 42.095 0.326 0.326 227 H LYS 27 HN LYS 27 41.754 -4.685 -4.685 228 HA LYS 27 HA LYS 27 43.504 -4.168 -4.168 229 1HB LYS 27 HB2 LYS 27 40.990 -5.266 -5.266 230 2HB LYS 27 HB1 LYS 27 41.961 -6.667 -6.667 231 1HG LYS 27 HG2 LYS 27 42.105 -4.052 -4.052 232 2HG LYS 27 HG1 LYS 27 40.963 -5.326 -5.326 233 1HD LYS 27 HD2 LYS 27 42.678 -6.841 -6.841 234 2HD LYS 27 HD1 LYS 27 43.903 -5.922 -5.922 235 1HE LYS 27 HE2 LYS 27 42.453 -4.636 -4.636 236 2HE LYS 27 HE1 LYS 27 43.784 -5.747 -5.747 237 1HZ LYS 27 HZ2 LYS 27 44.194 -3.682 -3.682 238 2HZ LYS 27 HZ1 LYS 27 44.183 -3.192 -3.192 239 3HZ LYS 27 HZ3 LYS 27 45.299 -4.356 -4.356 240 H LEU 28 HN LEU 28 45.371 -5.170 -5.170 241 HA LEU 28 HA LEU 28 47.029 -6.844 -6.844 242 1HB LEU 28 HB2 LEU 28 45.400 -8.499 -8.499 243 2HB LEU 28 HB1 LEU 28 46.648 -9.051 -9.051 244 HG LEU 28 HG LEU 28 44.353 -7.614 -7.614 245 1HD1 LEU 28 HD12 LEU 28 44.148 -10.283 -10.283 246 2HD1 LEU 28 HD11 LEU 28 43.162 -9.930 -9.930 247 3HD1 LEU 28 HD13 LEU 28 43.011 -8.935 -8.935 248 1HD2 LEU 28 HD22 LEU 28 46.518 -9.266 -9.266 249 2HD2 LEU 28 HD21 LEU 28 45.260 -8.585 -8.585 250 3HD2 LEU 28 HD23 LEU 28 45.048 -10.186 -10.186 251 H GLN 29 HN GLN 29 45.946 -5.230 -5.230 252 HA GLN 29 HA GLN 29 48.527 -5.836 -5.836 253 1HB GLN 29 HB2 GLN 29 45.741 -5.718 -5.718 254 2HB GLN 29 HB1 GLN 29 47.113 -5.275 -5.275 255 1HG GLN 29 HG2 GLN 29 46.776 -7.613 -7.613 256 2HG GLN 29 HG1 GLN 29 48.179 -7.486 -7.486 257 1HE2 GLN 29 HE22 GLN 29 46.459 -9.863 -9.863 258 2HE2 GLN 29 HE21 GLN 29 47.749 -9.623 -9.623 259 H ASP 30 HN ASP 30 46.976 -3.562 -3.562 260 HA ASP 30 HA ASP 30 47.215 -1.259 -1.259 261 1HB ASP 30 HB2 ASP 30 46.503 -1.755 -1.755 262 2HB ASP 30 HB1 ASP 30 47.200 -0.173 -0.173 263 H VAL 31 HN VAL 31 49.318 -2.989 -2.989 264 HA VAL 31 HA VAL 31 51.327 -0.820 -0.820 265 HB VAL 31 HB VAL 31 52.631 -2.410 -2.410 266 1HG1 VAL 31 HG13 VAL 31 49.742 -1.883 -1.883 267 2HG1 VAL 31 HG12 VAL 31 50.929 -2.508 -2.508 268 3HG1 VAL 31 HG11 VAL 31 51.153 -0.914 -0.914 269 1HG2 VAL 31 HG23 VAL 31 50.894 -4.292 -4.292 270 2HG2 VAL 31 HG22 VAL 31 52.149 -4.613 -4.613 271 3HG2 VAL 31 HG21 VAL 31 50.497 -4.286 -4.286 272 H HIS 32 HN HIS 32 50.535 -2.234 -2.234 273 HA HIS 32 HA HIS 32 53.245 -2.739 -2.739 274 1HB HIS 32 HB2 HIS 32 51.764 -4.930 -4.930 275 2HB HIS 32 HB1 HIS 32 51.677 -5.041 -5.041 276 HD1 HIS 32 HD1 HIS 32 54.044 -4.987 -4.987 277 HD2 HIS 32 HD2 HIS 32 54.235 -5.637 -5.637 278 HE1 HIS 32 HE1 HIS 32 56.360 -5.894 -5.894 279 H ASN 33 HN ASN 33 51.689 -0.748 -0.748 280 HA ASN 33 HA ASN 33 51.505 -1.041 -1.041 281 1HB ASN 33 HB2 ASN 33 49.377 -2.467 -2.467 282 2HB ASN 33 HB1 ASN 33 48.699 -1.140 -1.140 283 1HD2 ASN 33 HD22 ASN 33 50.058 -4.393 -4.393 284 2HD2 ASN 33 HD21 ASN 33 49.854 -4.334 -4.334 285 H PHE 34 HN PHE 34 48.780 0.079 0.079 286 HA PHE 34 HA PHE 34 48.467 2.578 2.578 287 1HB PHE 34 HB2 PHE 34 47.577 1.310 1.310 288 2HB PHE 34 HB1 PHE 34 48.067 2.959 2.959 289 HD1 PHE 34 HD2 PHE 34 46.762 1.757 1.757 290 HD2 PHE 34 HD1 PHE 34 45.933 3.998 3.998 291 HE1 PHE 34 HE2 PHE 34 44.676 2.621 2.621 292 HE2 PHE 34 HE1 PHE 34 43.847 4.861 4.861 293 HZ PHE 34 HZ PHE 34 43.218 4.173 4.173 Start of MODEL 5 1 1H SER 1 HT1 SER 1 13.320 -9.235 -9.235 2 2H SER 1 HT3 SER 1 14.434 -10.471 -10.471 3 3H SER 1 HT2 SER 1 13.513 -10.514 -10.514 4 HA SER 1 HA SER 1 11.621 -11.198 -11.198 5 1HB SER 1 HB2 SER 1 12.222 -12.970 -12.970 6 2HB SER 1 HB1 SER 1 13.466 -12.873 -12.873 7 HG SER 1 HG SER 1 13.851 -12.783 -12.783 8 H VAL 2 HN VAL 2 10.986 -11.798 -11.798 9 HA VAL 2 HA VAL 2 9.990 -10.777 -10.777 10 HB VAL 2 HB VAL 2 12.745 -10.385 -10.385 11 1HG1 VAL 2 HG11 VAL 2 12.260 -7.968 -7.968 12 2HG1 VAL 2 HG13 VAL 2 11.458 -7.791 -7.791 13 3HG1 VAL 2 HG12 VAL 2 13.176 -8.181 -8.181 14 1HG2 VAL 2 HG23 VAL 2 10.440 -10.184 -10.184 15 2HG2 VAL 2 HG22 VAL 2 11.814 -11.289 -11.289 16 3HG2 VAL 2 HG21 VAL 2 12.010 -9.628 -9.628 17 H SER 3 HN SER 3 9.599 -8.317 -8.317 18 HA SER 3 HA SER 3 8.247 -6.980 -6.980 19 1HB SER 3 HB2 SER 3 7.133 -7.243 -7.243 20 2HB SER 3 HB1 SER 3 8.359 -6.201 -6.201 21 HG SER 3 HG SER 3 7.655 -4.532 -4.532 22 H GLU 4 HN GLU 4 8.585 -4.695 -4.695 23 HA GLU 4 HA GLU 4 11.382 -3.991 -3.991 24 1HB GLU 4 HB2 GLU 4 8.865 -2.976 -2.976 25 2HB GLU 4 HB1 GLU 4 9.911 -1.663 -1.663 26 1HG GLU 4 HG2 GLU 4 11.772 -3.047 -3.047 27 2HG GLU 4 HG1 GLU 4 10.383 -3.697 -3.697 28 H ILE 5 HN ILE 5 8.635 -2.775 -2.775 29 HA ILE 5 HA ILE 5 10.488 -1.033 -1.033 30 HB ILE 5 HB ILE 5 8.491 -0.108 -0.108 31 1HG1 ILE 5 HG12 ILE 5 6.397 -1.449 -1.449 32 2HG1 ILE 5 HG11 ILE 5 7.426 -2.700 -2.700 33 1HG2 ILE 5 HG22 ILE 5 9.115 0.493 0.493 34 2HG2 ILE 5 HG21 ILE 5 7.839 -0.610 -0.610 35 3HG2 ILE 5 HG23 ILE 5 7.440 0.811 0.811 36 1HD1 ILE 5 HD13 ILE 5 7.072 -0.546 -0.546 37 2HD1 ILE 5 HD12 ILE 5 5.502 -1.136 -1.136 38 3HD1 ILE 5 HD11 ILE 5 6.662 -2.252 -2.252 39 H GLN 6 HN GLN 6 10.695 -3.966 -3.966 40 HA GLN 6 HA GLN 6 10.022 -4.220 -4.220 41 1HB GLN 6 HB2 GLN 6 8.661 -5.799 -5.799 42 2HB GLN 6 HB1 GLN 6 10.048 -6.340 -6.340 43 1HG GLN 6 HG2 GLN 6 10.385 -7.935 -7.935 44 2HG GLN 6 HG1 GLN 6 10.828 -6.654 -6.654 45 1HE2 GLN 6 HE22 GLN 6 6.855 -7.721 -7.721 46 2HE2 GLN 6 HE21 GLN 6 7.619 -7.508 -7.508 47 H LEU 7 HN LEU 7 12.370 -4.953 -4.953 48 HA LEU 7 HA LEU 7 14.276 -6.034 -6.034 49 1HB LEU 7 HB2 LEU 7 14.033 -6.088 -6.088 50 2HB LEU 7 HB1 LEU 7 15.510 -5.179 -5.179 51 HG LEU 7 HG LEU 7 15.972 -7.606 -7.606 52 1HD1 LEU 7 HD11 LEU 7 17.156 -5.994 -5.994 53 2HD1 LEU 7 HD13 LEU 7 16.187 -6.759 -6.759 54 3HD1 LEU 7 HD12 LEU 7 17.324 -7.721 -7.721 55 1HD2 LEU 7 HD22 LEU 7 13.583 -7.692 -7.692 56 2HD2 LEU 7 HD21 LEU 7 14.407 -9.016 -9.016 57 3HD2 LEU 7 HD23 LEU 7 14.907 -8.540 -8.540 58 1HN NLE 8 HN NLE 8 13.274 -2.991 -2.991 59 HA NLE 8 HA NLE 8 15.859 -1.664 -1.664 60 1HB NLE 8 HB1 NLE 8 13.088 -0.463 -0.463 61 2HB NLE 8 HB2 NLE 8 14.246 -0.686 -0.686 62 1HG NLE 8 HG1 NLE 8 15.822 0.626 0.626 63 2HG NLE 8 HG2 NLE 8 14.259 1.283 1.283 64 1HD NLE 8 HD1 NLE 8 14.017 1.472 1.472 65 2HD NLE 8 HD2 NLE 8 15.767 1.639 1.639 66 1HE NLE 8 HE1 NLE 8 15.427 3.449 3.449 67 2HE NLE 8 HE2 NLE 8 13.683 3.299 3.299 68 3HE NLE 8 HE3 NLE 8 14.691 3.845 3.845 69 H HIS 9 HN HIS 9 13.112 -2.851 -2.851 70 HA HIS 9 HA HIS 9 13.210 -1.108 -1.108 71 1HB HIS 9 HB2 HIS 9 11.182 -2.097 -2.097 72 2HB HIS 9 HB1 HIS 9 11.577 -3.260 -3.260 73 HD1 HIS 9 HD1 HIS 9 11.151 -2.930 -2.930 74 HD2 HIS 9 HD2 HIS 9 12.880 -5.681 -5.681 75 HE1 HIS 9 HE1 HIS 9 11.517 -5.053 -5.053 76 H ASN 10 HN ASN 10 15.034 -3.814 -3.814 77 HA ASN 10 HA ASN 10 15.887 -4.723 -4.723 78 1HB ASN 10 HB2 ASN 10 17.057 -5.216 -5.216 79 2HB ASN 10 HB1 ASN 10 17.546 -6.055 -6.055 80 1HD2 ASN 10 HD22 ASN 10 13.909 -6.934 -6.934 81 2HD2 ASN 10 HD21 ASN 10 14.710 -5.501 -5.501 82 H LEU 11 HN LEU 11 17.275 -2.654 -2.654 83 HA LEU 11 HA LEU 11 19.240 -1.704 -1.704 84 1HB LEU 11 HB2 LEU 11 20.392 -3.089 -3.089 85 2HB LEU 11 HB1 LEU 11 19.719 -2.095 -2.095 86 HG LEU 11 HG LEU 11 20.944 -0.349 -0.349 87 1HD1 LEU 11 HD11 LEU 11 22.163 -2.719 -2.719 88 2HD1 LEU 11 HD13 LEU 11 23.050 -2.158 -2.158 89 3HD1 LEU 11 HD12 LEU 11 23.047 -1.194 -1.194 90 1HD2 LEU 11 HD23 LEU 11 20.951 -0.957 -0.957 91 2HD2 LEU 11 HD22 LEU 11 21.214 0.588 0.588 92 3HD2 LEU 11 HD21 LEU 11 22.564 -0.520 -0.520 93 H GLY 12 HN GLY 12 17.849 0.099 0.099 94 1HA GLY 12 HA2 GLY 12 17.133 1.912 1.912 95 2HA GLY 12 HA1 GLY 12 16.698 2.127 2.127 96 1HN ORN 13 HN ORN 13 20.002 1.406 1.406 97 HA ORN 13 HA ORN 13 21.951 2.642 2.642 98 1HB ORN 13 HB1 ORN 13 20.242 4.732 4.732 99 2HB ORN 13 HB2 ORN 13 21.337 3.593 3.593 100 1HG ORN 13 HG1 ORN 13 23.148 4.872 4.872 101 2HG ORN 13 HG2 ORN 13 22.637 5.121 5.121 102 1HD ORN 13 HD1 ORN 13 20.857 6.720 6.720 103 2HD ORN 13 HD2 ORN 13 21.904 6.703 6.703 104 1HNE ORN 13 HE1 ORN 13 22.397 8.242 8.242 105 H HIS 14 HN HIS 14 20.798 2.454 2.454 106 HA HIS 14 HA HIS 14 19.912 4.994 4.994 107 1HB HIS 14 HB2 HIS 14 19.184 2.834 2.834 108 2HB HIS 14 HB1 HIS 14 20.840 2.477 2.477 109 HD1 HIS 14 HD1 HIS 14 18.419 5.401 5.401 110 HD2 HIS 14 HD2 HIS 14 21.275 3.255 3.255 111 HE1 HIS 14 HE1 HIS 14 18.448 6.385 6.385 112 H LEU 15 HN LEU 15 22.448 3.364 3.364 113 HA LEU 15 HA LEU 15 23.994 5.861 5.861 114 1HB LEU 15 HB2 LEU 15 25.121 5.088 5.088 115 2HB LEU 15 HB1 LEU 15 23.530 4.356 4.356 116 HG LEU 15 HG LEU 15 25.909 2.965 2.965 117 1HD1 LEU 15 HD13 LEU 15 25.160 3.383 3.383 118 2HD1 LEU 15 HD12 LEU 15 25.207 1.669 1.669 119 3HD1 LEU 15 HD11 LEU 15 26.631 2.675 2.675 120 1HD2 LEU 15 HD23 LEU 15 23.064 2.207 2.207 121 2HD2 LEU 15 HD22 LEU 15 24.006 1.893 1.893 122 3HD2 LEU 15 HD21 LEU 15 24.319 0.967 0.967 123 H ASN 16 HN ASN 16 23.760 3.733 3.733 124 HA ASN 16 HA ASN 16 26.472 2.727 2.727 125 1HB ASN 16 HB2 ASN 16 24.398 1.666 1.666 126 2HB ASN 16 HB1 ASN 16 24.335 3.020 3.020 127 1HD2 ASN 16 HD22 ASN 16 26.921 -0.006 -0.006 128 2HD2 ASN 16 HD21 ASN 16 25.789 -0.053 -0.053 129 H GLU 17 HN GLU 17 24.943 5.731 5.731 130 HA GLU 17 HA GLU 17 26.426 6.654 6.654 131 1HB GLU 17 HB2 GLU 17 24.512 7.724 7.724 132 2HB GLU 17 HB1 GLU 17 25.894 8.821 8.821 133 1HG GLU 17 HG2 GLU 17 24.355 9.480 9.480 134 2HG GLU 17 HG1 GLU 17 25.791 8.781 8.781 135 1HN NLE 18 HN NLE 18 26.971 7.036 7.036 136 HA NLE 18 HA NLE 18 29.670 8.120 8.120 137 1HB NLE 18 HB1 NLE 18 28.402 7.590 7.590 138 2HB NLE 18 HB2 NLE 18 28.122 9.075 9.075 139 1HG NLE 18 HG1 NLE 18 30.666 9.319 9.319 140 2HG NLE 18 HG2 NLE 18 30.742 8.030 8.030 141 1HD NLE 18 HD1 NLE 18 29.588 9.333 9.333 142 2HD NLE 18 HD2 NLE 18 29.040 10.495 10.495 143 1HE NLE 18 HE1 NLE 18 31.780 10.599 10.599 144 2HE NLE 18 HE2 NLE 18 31.600 10.353 10.353 145 3HE NLE 18 HE3 NLE 18 30.825 11.732 11.732 146 H GLU 19 HN GLU 19 28.904 5.277 5.277 147 HA GLU 19 HA GLU 19 30.548 3.826 3.826 148 1HB GLU 19 HB2 GLU 19 28.267 2.991 2.991 149 2HB GLU 19 HB1 GLU 19 29.139 2.593 2.593 150 1HG GLU 19 HG2 GLU 19 29.963 0.725 0.725 151 2HG GLU 19 HG1 GLU 19 30.644 1.665 1.665 152 H ARG 20 HN ARG 20 30.585 4.890 4.890 153 HA ARG 20 HA ARG 20 33.009 3.296 3.296 154 1HB ARG 20 HB2 ARG 20 31.807 5.415 5.415 155 2HB ARG 20 HB1 ARG 20 32.737 3.990 3.990 156 1HG ARG 20 HG2 ARG 20 30.942 2.562 2.562 157 2HG ARG 20 HG1 ARG 20 30.172 3.550 3.550 158 1HD ARG 20 HD2 ARG 20 28.805 4.286 4.286 159 2HD ARG 20 HD1 ARG 20 30.187 5.220 5.220 160 HE ARG 20 HE ARG 20 29.236 2.660 2.660 161 1HH1 ARG 20 HH11 ARG 20 30.266 5.648 5.648 162 2HH1 ARG 20 HH12 ARG 20 31.486 5.142 5.142 163 1HH2 ARG 20 HH21 ARG 20 31.358 1.812 1.812 164 2HH2 ARG 20 HH22 ARG 20 32.105 2.972 2.972 165 H VAL 21 HN VAL 21 32.208 6.832 6.832 166 HA VAL 21 HA VAL 21 34.823 7.786 7.786 167 HB VAL 21 HB VAL 21 34.273 9.652 9.652 168 1HG1 VAL 21 HG11 VAL 21 32.207 8.554 8.554 169 2HG1 VAL 21 HG13 VAL 21 31.714 9.885 9.885 170 3HG1 VAL 21 HG12 VAL 21 33.067 10.091 10.091 171 1HG2 VAL 21 HG21 VAL 21 32.334 7.636 7.636 172 2HG2 VAL 21 HG23 VAL 21 33.396 8.744 8.744 173 3HG2 VAL 21 HG22 VAL 21 31.928 9.349 9.349 174 H GLU 22 HN GLU 22 33.491 5.917 5.917 175 HA GLU 22 HA GLU 22 35.618 6.147 6.147 176 1HB GLU 22 HB2 GLU 22 33.851 5.050 5.050 177 2HB GLU 22 HB1 GLU 22 33.262 4.413 4.413 178 1HG GLU 22 HG2 GLU 22 34.535 2.483 2.483 179 2HG GLU 22 HG1 GLU 22 35.818 3.259 3.259 180 H TRP 23 HN TRP 23 34.722 3.396 3.396 181 HA TRP 23 HA TRP 23 37.199 2.087 2.087 182 1HB TRP 23 HB2 TRP 23 36.162 0.461 0.461 183 2HB TRP 23 HB1 TRP 23 34.750 1.373 1.373 184 HD1 TRP 23 HD1 TRP 23 33.135 1.514 1.514 185 HE1 TRP 23 HE1 TRP 23 33.273 1.720 1.720 186 HE3 TRP 23 HE3 TRP 23 38.091 1.692 1.692 187 HZ2 TRP 23 HZ2 TRP 23 35.311 1.914 1.914 188 HZ3 TRP 23 HZ3 TRP 23 39.194 1.867 1.867 189 HH2 TRP 23 HH2 TRP 23 37.790 1.988 1.988 190 H LEU 24 HN LEU 24 35.904 3.911 3.911 191 HA LEU 24 HA LEU 24 37.898 3.969 3.969 192 1HB LEU 24 HB2 LEU 24 35.937 5.914 5.914 193 2HB LEU 24 HB1 LEU 24 37.308 6.645 6.645 194 HG LEU 24 HG LEU 24 36.883 4.692 4.692 195 1HD1 LEU 24 HD12 LEU 24 34.977 3.957 3.957 196 2HD1 LEU 24 HD11 LEU 24 34.049 5.193 5.193 197 3HD1 LEU 24 HD13 LEU 24 34.722 3.831 3.831 198 1HD2 LEU 24 HD23 LEU 24 36.086 7.432 7.432 199 2HD2 LEU 24 HD22 LEU 24 36.423 6.519 6.519 200 3HD2 LEU 24 HD21 LEU 24 34.790 6.545 6.545 201 H ARG 25 HN ARG 25 38.025 5.808 5.808 202 HA ARG 25 HA ARG 25 40.702 6.823 6.823 203 1HB ARG 25 HB2 ARG 25 39.207 8.294 8.294 204 2HB ARG 25 HB1 ARG 25 39.032 7.089 7.089 205 1HG ARG 25 HG2 ARG 25 41.486 7.228 7.228 206 2HG ARG 25 HG1 ARG 25 41.594 8.509 8.509 207 1HD ARG 25 HD2 ARG 25 39.989 8.584 8.584 208 2HD ARG 25 HD1 ARG 25 41.434 9.528 9.528 209 HE ARG 25 HE ARG 25 38.777 9.916 9.916 210 1HH1 ARG 25 HH21 ARG 25 41.392 10.711 10.711 211 2HH1 ARG 25 HH22 ARG 25 41.460 12.398 12.398 212 1HH2 ARG 25 HH11 ARG 25 39.106 12.186 12.186 213 2HH2 ARG 25 HH12 ARG 25 40.165 13.234 13.234 214 H LYS 26 HN LYS 26 39.287 4.350 4.350 215 HA LYS 26 HA LYS 26 41.983 3.669 3.669 216 1HB LYS 26 HB2 LYS 26 39.196 2.743 2.743 217 2HB LYS 26 HB1 LYS 26 40.664 2.065 2.065 218 1HG LYS 26 HG2 LYS 26 41.275 4.145 4.145 219 2HG LYS 26 HG1 LYS 26 40.095 5.033 5.033 220 1HD LYS 26 HD2 LYS 26 38.346 4.455 4.455 221 2HD LYS 26 HD1 LYS 26 39.007 2.855 2.855 222 1HE LYS 26 HE2 LYS 26 40.270 5.368 5.368 223 2HE LYS 26 HE1 LYS 26 38.975 4.527 4.527 224 1HZ LYS 26 HZ3 LYS 26 40.345 2.489 2.489 225 2HZ LYS 26 HZ2 LYS 26 41.613 3.414 3.414 226 3HZ LYS 26 HZ1 LYS 26 41.059 3.718 3.718 227 H LYS 27 HN LYS 27 41.395 3.166 3.166 228 HA LYS 27 HA LYS 27 41.084 0.204 0.204 229 1HB LYS 27 HB2 LYS 27 39.862 2.017 2.017 230 2HB LYS 27 HB1 LYS 27 41.315 1.772 1.772 231 1HG LYS 27 HG2 LYS 27 39.270 -0.290 -0.290 232 2HG LYS 27 HG1 LYS 27 39.773 0.136 0.136 233 1HD LYS 27 HD2 LYS 27 42.148 -0.624 -0.624 234 2HD LYS 27 HD1 LYS 27 41.218 -1.504 -1.504 235 1HE LYS 27 HE2 LYS 27 41.204 -3.112 -3.112 236 2HE LYS 27 HE1 LYS 27 39.807 -2.186 -2.186 237 1HZ LYS 27 HZ1 LYS 27 41.302 -0.904 -0.904 238 2HZ LYS 27 HZ3 LYS 27 42.604 -1.877 -1.877 239 3HZ LYS 27 HZ2 LYS 27 41.314 -2.558 -2.558 240 H LEU 28 HN LEU 28 43.122 2.688 2.688 241 HA LEU 28 HA LEU 28 45.190 0.679 0.679 242 1HB LEU 28 HB2 LEU 28 45.302 3.687 3.687 243 2HB LEU 28 HB1 LEU 28 46.391 2.499 2.499 244 HG LEU 28 HG LEU 28 43.705 1.732 1.732 245 1HD1 LEU 28 HD11 LEU 28 43.458 4.298 4.298 246 2HD1 LEU 28 HD13 LEU 28 44.310 4.477 4.477 247 3HD1 LEU 28 HD12 LEU 28 42.767 3.623 3.623 248 1HD2 LEU 28 HD23 LEU 28 46.187 2.594 2.594 249 2HD2 LEU 28 HD22 LEU 28 45.344 1.045 1.045 250 3HD2 LEU 28 HD21 LEU 28 44.683 2.440 2.440 251 H GLN 29 HN GLN 29 44.332 2.052 2.052 252 HA GLN 29 HA GLN 29 47.159 2.136 2.136 253 1HB GLN 29 HB2 GLN 29 46.090 4.455 4.455 254 2HB GLN 29 HB1 GLN 29 45.015 3.972 3.972 255 1HG GLN 29 HG2 GLN 29 47.834 3.380 3.380 256 2HG GLN 29 HG1 GLN 29 47.519 5.101 5.101 257 1HE2 GLN 29 HE21 GLN 29 47.678 2.843 2.843 258 2HE2 GLN 29 HE22 GLN 29 46.542 3.488 3.488 259 H ASP 30 HN ASP 30 45.252 -0.041 -0.041 260 HA ASP 30 HA ASP 30 44.743 -0.158 -0.158 261 1HB ASP 30 HB2 ASP 30 42.757 -0.282 -0.282 262 2HB ASP 30 HB1 ASP 30 43.349 -1.909 -1.909 263 H VAL 31 HN VAL 31 45.354 -2.327 -2.327 264 HA VAL 31 HA VAL 31 47.727 -3.480 -3.480 265 HB VAL 31 HB VAL 31 46.602 -4.287 -4.287 266 1HG1 VAL 31 HG11 VAL 31 44.310 -4.041 -4.041 267 2HG1 VAL 31 HG13 VAL 31 44.518 -5.789 -5.789 268 3HG1 VAL 31 HG12 VAL 31 44.421 -4.997 -4.997 269 1HG2 VAL 31 HG22 VAL 31 47.967 -5.942 -5.942 270 2HG2 VAL 31 HG21 VAL 31 47.014 -6.592 -6.592 271 3HG2 VAL 31 HG23 VAL 31 46.394 -6.676 -6.676 272 H HIS 32 HN HIS 32 47.980 -3.421 -3.421 273 HA HIS 32 HA HIS 32 47.261 -5.905 -5.905 274 1HB HIS 32 HB2 HIS 32 45.791 -5.086 -5.086 275 2HB HIS 32 HB1 HIS 32 45.149 -4.457 -4.457 276 HD1 HIS 32 HD1 HIS 32 47.712 -2.317 -2.317 277 HD2 HIS 32 HD2 HIS 32 44.639 -2.720 -2.720 278 HE1 HIS 32 HE1 HIS 32 47.550 -0.100 -0.100 279 H ASN 33 HN ASN 33 49.670 -4.496 -4.496 280 HA ASN 33 HA ASN 33 50.565 -3.518 -3.518 281 1HB ASN 33 HB2 ASN 33 52.720 -3.118 -3.118 282 2HB ASN 33 HB1 ASN 33 51.449 -1.923 -1.923 283 1HD2 ASN 33 HD22 ASN 33 50.102 -2.290 -2.290 284 2HD2 ASN 33 HD21 ASN 33 49.834 -1.668 -1.668 285 H PHE 34 HN PHE 34 52.397 -5.181 -5.181 286 HA PHE 34 HA PHE 34 52.644 -7.690 -7.690 287 1HB PHE 34 HB2 PHE 34 54.913 -7.460 -7.460 288 2HB PHE 34 HB1 PHE 34 53.742 -6.420 -6.420 289 HD1 PHE 34 HD2 PHE 34 56.537 -6.501 -6.501 290 HD2 PHE 34 HD1 PHE 34 53.874 -4.015 -4.015 291 HE1 PHE 34 HE2 PHE 34 57.923 -4.518 -4.518 292 HE2 PHE 34 HE1 PHE 34 55.262 -2.032 -2.032 293 HZ PHE 34 HZ PHE 34 57.287 -2.284 -2.284 Start of MODEL 6 1 1H SER 1 HT3 SER 1 19.559 -9.453 -9.453 2 2H SER 1 HT2 SER 1 18.527 -8.260 -8.260 3 3H SER 1 HT1 SER 1 19.465 -7.935 -7.935 4 HA SER 1 HA SER 1 18.009 -8.870 -8.870 5 1HB SER 1 HB2 SER 1 16.519 -8.420 -8.420 6 2HB SER 1 HB1 SER 1 15.687 -9.229 -9.229 7 HG SER 1 HG SER 1 15.372 -7.210 -7.210 8 H VAL 2 HN VAL 2 17.875 -10.664 -10.664 9 HA VAL 2 HA VAL 2 16.824 -13.077 -13.077 10 HB VAL 2 HB VAL 2 17.750 -14.158 -14.158 11 1HG1 VAL 2 HG12 VAL 2 15.569 -12.954 -12.954 12 2HG1 VAL 2 HG11 VAL 2 16.410 -11.484 -11.484 13 3HG1 VAL 2 HG13 VAL 2 16.380 -12.883 -12.883 14 1HG2 VAL 2 HG23 VAL 2 19.558 -11.996 -11.996 15 2HG2 VAL 2 HG22 VAL 2 19.467 -13.221 -13.221 16 3HG2 VAL 2 HG21 VAL 2 18.580 -11.707 -11.707 17 H SER 3 HN SER 3 18.546 -15.135 -15.135 18 HA SER 3 HA SER 3 20.601 -14.747 -14.747 19 1HB SER 3 HB2 SER 3 19.356 -16.723 -16.723 20 2HB SER 3 HB1 SER 3 19.379 -17.160 -17.160 21 HG SER 3 HG SER 3 21.288 -17.515 -17.515 22 H GLU 4 HN GLU 4 20.800 -13.750 -13.750 23 HA GLU 4 HA GLU 4 23.124 -15.342 -15.342 24 1HB GLU 4 HB2 GLU 4 22.802 -14.406 -14.406 25 2HB GLU 4 HB1 GLU 4 21.151 -14.417 -14.417 26 1HG GLU 4 HG2 GLU 4 21.431 -12.058 -12.058 27 2HG GLU 4 HG1 GLU 4 23.057 -12.055 -12.055 28 H ILE 5 HN ILE 5 22.278 -12.025 -12.025 29 HA ILE 5 HA ILE 5 25.132 -11.247 -11.247 30 HB ILE 5 HB ILE 5 23.269 -9.708 -9.708 31 1HG1 ILE 5 HG12 ILE 5 24.838 -8.628 -8.628 32 2HG1 ILE 5 HG11 ILE 5 25.575 -8.972 -8.972 33 1HG2 ILE 5 HG22 ILE 5 22.100 -10.477 -10.477 34 2HG2 ILE 5 HG21 ILE 5 22.683 -8.848 -8.848 35 3HG2 ILE 5 HG23 ILE 5 21.580 -9.125 -9.125 36 1HD1 ILE 5 HD12 ILE 5 23.091 -7.331 -7.331 37 2HD1 ILE 5 HD11 ILE 5 24.550 -6.559 -6.559 38 3HD1 ILE 5 HD13 ILE 5 24.525 -7.211 -7.211 39 H GLN 6 HN GLN 6 24.374 -13.304 -13.304 40 HA GLN 6 HA GLN 6 24.211 -11.973 -11.973 41 1HB GLN 6 HB2 GLN 6 22.970 -14.067 -14.067 42 2HB GLN 6 HB1 GLN 6 24.469 -14.904 -14.904 43 1HG GLN 6 HG2 GLN 6 25.215 -13.899 -13.899 44 2HG GLN 6 HG1 GLN 6 23.477 -13.973 -13.973 45 1HE2 GLN 6 HE22 GLN 6 23.821 -17.669 -17.669 46 2HE2 GLN 6 HE21 GLN 6 23.230 -16.350 -16.350 47 H LEU 7 HN LEU 7 26.526 -14.132 -14.132 48 HA LEU 7 HA LEU 7 28.532 -13.872 -13.872 49 1HB LEU 7 HB2 LEU 7 28.668 -14.656 -14.656 50 2HB LEU 7 HB1 LEU 7 30.099 -14.629 -14.629 51 HG LEU 7 HG LEU 7 29.188 -16.881 -16.881 52 1HD1 LEU 7 HD12 LEU 7 29.828 -15.486 -15.486 53 2HD1 LEU 7 HD11 LEU 7 28.146 -15.848 -15.848 54 3HD1 LEU 7 HD13 LEU 7 29.282 -17.162 -17.162 55 1HD2 LEU 7 HD23 LEU 7 26.824 -15.932 -15.932 56 2HD2 LEU 7 HD22 LEU 7 26.924 -17.383 -17.383 57 3HD2 LEU 7 HD21 LEU 7 26.614 -15.817 -15.817 58 1HN NLE 8 HN NLE 8 27.402 -11.760 -11.760 59 HA NLE 8 HA NLE 8 29.868 -10.138 -10.138 60 1HB NLE 8 HB1 NLE 8 28.427 -8.615 -8.615 61 2HB NLE 8 HB2 NLE 8 27.092 -9.744 -9.744 62 1HG NLE 8 HG1 NLE 8 27.866 -10.837 -10.837 63 2HG NLE 8 HG2 NLE 8 29.218 -11.360 -11.360 64 1HD NLE 8 HD1 NLE 8 30.328 -10.326 -10.326 65 2HD NLE 8 HD2 NLE 8 30.210 -9.001 -9.001 66 1HE NLE 8 HE1 NLE 8 27.827 -9.215 -9.215 67 2HE NLE 8 HE2 NLE 8 29.288 -8.966 -8.966 68 3HE NLE 8 HE3 NLE 8 28.854 -7.815 -7.815 69 H HIS 9 HN HIS 9 26.857 -10.363 -10.363 70 HA HIS 9 HA HIS 9 26.829 -7.652 -7.652 71 1HB HIS 9 HB2 HIS 9 24.788 -8.235 -8.235 72 2HB HIS 9 HB1 HIS 9 24.965 -9.641 -9.641 73 HD1 HIS 9 HD1 HIS 9 25.769 -8.602 -8.602 74 HD2 HIS 9 HD2 HIS 9 24.911 -12.047 -12.047 75 HE1 HIS 9 HE1 HIS 9 25.594 -10.492 -10.492 76 H ASN 10 HN ASN 10 28.727 -10.351 -10.351 77 HA ASN 10 HA ASN 10 29.008 -10.057 -10.057 78 1HB ASN 10 HB2 ASN 10 30.631 -11.385 -11.385 79 2HB ASN 10 HB1 ASN 10 31.260 -11.268 -11.268 80 1HD2 ASN 10 HD22 ASN 10 27.667 -13.244 -13.244 81 2HD2 ASN 10 HD21 ASN 10 27.834 -11.730 -11.730 82 H LEU 11 HN LEU 11 31.177 -9.078 -9.078 83 HA LEU 11 HA LEU 11 32.145 -6.882 -6.882 84 1HB LEU 11 HB2 LEU 11 33.653 -9.033 -9.033 85 2HB LEU 11 HB1 LEU 11 34.061 -7.729 -7.729 86 HG LEU 11 HG LEU 11 34.513 -6.245 -6.245 87 1HD1 LEU 11 HD11 LEU 11 33.397 -8.578 -8.578 88 2HD1 LEU 11 HD13 LEU 11 34.899 -7.985 -7.985 89 3HD1 LEU 11 HD12 LEU 11 33.519 -6.901 -6.901 90 1HD2 LEU 11 HD21 LEU 11 35.995 -8.803 -8.803 91 2HD2 LEU 11 HD23 LEU 11 36.510 -7.141 -7.141 92 3HD2 LEU 11 HD22 LEU 11 36.501 -7.787 -7.787 93 H GLY 12 HN GLY 12 30.579 -5.485 -5.485 94 1HA GLY 12 HA2 GLY 12 31.012 -3.580 -3.580 95 2HA GLY 12 HA1 GLY 12 31.304 -4.844 -4.844 96 1HN ORN 13 HN ORN 13 28.789 -3.605 -3.605 97 HA ORN 13 HA ORN 13 26.789 -4.489 -4.489 98 1HB ORN 13 HB1 ORN 13 26.358 -5.999 -5.999 99 2HB ORN 13 HB2 ORN 13 25.216 -4.702 -4.702 100 1HG ORN 13 HG1 ORN 13 27.623 -3.984 -3.984 101 2HG ORN 13 HG2 ORN 13 27.351 -5.686 -5.686 102 1HD ORN 13 HD1 ORN 13 25.483 -5.257 -5.257 103 2HD ORN 13 HD2 ORN 13 24.936 -3.989 -3.989 104 1HNE ORN 13 HE1 ORN 13 27.256 -3.198 -3.198 105 H HIS 14 HN HIS 14 27.220 -2.318 -2.318 106 HA HIS 14 HA HIS 14 26.258 -0.049 -0.049 107 1HB HIS 14 HB2 HIS 14 24.510 -1.328 -1.328 108 2HB HIS 14 HB1 HIS 14 24.334 0.363 0.363 109 HD1 HIS 14 HD1 HIS 14 22.886 -2.756 -2.756 110 HD2 HIS 14 HD2 HIS 14 24.234 0.395 0.395 111 HE1 HIS 14 HE1 HIS 14 21.746 -3.013 -3.013 112 H LEU 15 HN LEU 15 27.440 1.629 1.629 113 HA LEU 15 HA LEU 15 28.832 1.377 1.377 114 1HB LEU 15 HB2 LEU 15 28.598 3.870 3.870 115 2HB LEU 15 HB1 LEU 15 29.884 3.457 3.457 116 HG LEU 15 HG LEU 15 29.246 1.894 1.894 117 1HD1 LEU 15 HD13 LEU 15 30.542 4.368 4.368 118 2HD1 LEU 15 HD12 LEU 15 31.844 3.185 3.185 119 3HD1 LEU 15 HD11 LEU 15 30.610 3.280 3.280 120 1HD2 LEU 15 HD21 LEU 15 31.294 1.660 1.660 121 2HD2 LEU 15 HD23 LEU 15 30.262 0.403 0.403 122 3HD2 LEU 15 HD22 LEU 15 31.629 1.023 1.023 123 H ASN 16 HN ASN 16 25.747 2.043 2.043 124 HA ASN 16 HA ASN 16 25.282 4.317 4.317 125 1HB ASN 16 HB2 ASN 16 23.780 3.481 3.481 126 2HB ASN 16 HB1 ASN 16 23.210 2.268 2.268 127 1HD2 ASN 16 HD22 ASN 16 21.300 4.570 4.570 128 2HD2 ASN 16 HD21 ASN 16 21.914 2.991 2.991 129 H GLU 17 HN GLU 17 25.595 0.875 0.875 130 HA GLU 17 HA GLU 17 24.454 0.913 0.913 131 1HB GLU 17 HB2 GLU 17 24.735 -1.506 -1.506 132 2HB GLU 17 HB1 GLU 17 23.967 -0.991 -0.991 133 1HG GLU 17 HG2 GLU 17 26.527 -0.819 -0.819 134 2HG GLU 17 HG1 GLU 17 26.714 -2.059 -2.059 135 1HN NLE 18 HN NLE 18 27.404 1.525 1.525 136 HA NLE 18 HA NLE 18 28.857 0.866 0.866 137 1HB NLE 18 HB1 NLE 18 30.519 1.070 1.070 138 2HB NLE 18 HB2 NLE 18 29.356 -0.253 -0.253 139 1HG NLE 18 HG1 NLE 18 30.162 -0.901 -0.901 140 2HG NLE 18 HG2 NLE 18 31.484 0.243 0.243 141 1HD NLE 18 HD1 NLE 18 30.833 -2.120 -2.120 142 2HD NLE 18 HD2 NLE 18 32.172 -2.038 -2.038 143 1HE NLE 18 HE1 NLE 18 31.895 -0.816 -0.816 144 2HE NLE 18 HE2 NLE 18 33.352 -1.266 -1.266 145 3HE NLE 18 HE3 NLE 18 32.546 0.264 0.264 146 H GLU 19 HN GLU 19 27.501 3.354 3.354 147 HA GLU 19 HA GLU 19 29.822 5.171 5.171 148 1HB GLU 19 HB2 GLU 19 27.712 5.359 5.359 149 2HB GLU 19 HB1 GLU 19 26.893 5.931 5.931 150 1HG GLU 19 HG2 GLU 19 28.540 7.758 7.758 151 2HG GLU 19 HG1 GLU 19 29.358 7.190 7.190 152 H ARG 20 HN ARG 20 27.764 3.954 3.954 153 HA ARG 20 HA ARG 20 28.070 6.330 6.330 154 1HB ARG 20 HB2 ARG 20 26.540 5.246 5.246 155 2HB ARG 20 HB1 ARG 20 25.941 4.890 4.890 156 1HG ARG 20 HG2 ARG 20 27.266 2.723 2.723 157 2HG ARG 20 HG1 ARG 20 27.512 3.062 3.062 158 1HD ARG 20 HD2 ARG 20 24.912 2.560 2.560 159 2HD ARG 20 HD1 ARG 20 25.582 1.675 1.675 160 HE ARG 20 HE ARG 20 24.994 4.503 4.503 161 1HH1 ARG 20 HH21 ARG 20 23.108 1.835 1.835 162 2HH1 ARG 20 HH22 ARG 20 22.251 1.811 1.811 163 1HH2 ARG 20 HH11 ARG 20 24.249 4.226 4.226 164 2HH2 ARG 20 HH12 ARG 20 22.896 3.164 3.164 165 H VAL 21 HN VAL 21 29.070 2.829 2.829 166 HA VAL 21 HA VAL 21 30.612 3.084 3.084 167 HB VAL 21 HB VAL 21 30.452 0.934 0.934 168 1HG1 VAL 21 HG13 VAL 21 31.566 2.599 2.599 169 2HG1 VAL 21 HG12 VAL 21 32.286 0.995 0.995 170 3HG1 VAL 21 HG11 VAL 21 30.545 1.164 1.164 171 1HG2 VAL 21 HG22 VAL 21 32.526 1.623 1.623 172 2HG2 VAL 21 HG21 VAL 21 32.644 0.183 0.183 173 3HG2 VAL 21 HG23 VAL 21 33.366 1.699 1.699 174 H GLU 22 HN GLU 22 31.036 4.435 4.435 175 HA GLU 22 HA GLU 22 33.754 5.356 5.356 176 1HB GLU 22 HB2 GLU 22 33.069 5.663 5.663 177 2HB GLU 22 HB1 GLU 22 31.378 5.800 5.800 178 1HG GLU 22 HG2 GLU 22 31.480 8.096 8.096 179 2HG GLU 22 HG1 GLU 22 33.180 8.083 8.083 180 H TRP 23 HN TRP 23 30.785 7.206 7.206 181 HA TRP 23 HA TRP 23 31.860 9.473 9.473 182 1HB TRP 23 HB2 TRP 23 29.799 10.360 10.360 183 2HB TRP 23 HB1 TRP 23 29.644 8.936 8.936 184 HD1 TRP 23 HD1 TRP 23 27.360 7.972 7.972 185 HE1 TRP 23 HE1 TRP 23 25.605 7.705 7.705 186 HE3 TRP 23 HE3 TRP 23 29.920 9.985 9.985 187 HZ2 TRP 23 HZ2 TRP 23 25.352 8.319 8.319 188 HZ3 TRP 23 HZ3 TRP 23 28.951 10.197 10.197 189 HH2 TRP 23 HH2 TRP 23 26.667 9.339 9.339 190 H LEU 24 HN LEU 24 29.687 7.001 7.001 191 HA LEU 24 HA LEU 24 29.601 7.735 7.735 192 1HB LEU 24 HB2 LEU 24 29.408 5.236 5.236 193 2HB LEU 24 HB1 LEU 24 29.932 5.006 5.006 194 HG LEU 24 HG LEU 24 27.927 6.848 6.848 195 1HD1 LEU 24 HD13 LEU 24 27.555 6.386 6.386 196 2HD1 LEU 24 HD12 LEU 24 26.834 4.877 4.877 197 3HD1 LEU 24 HD11 LEU 24 26.154 6.418 6.418 198 1HD2 LEU 24 HD23 LEU 24 28.456 4.180 4.180 199 2HD2 LEU 24 HD22 LEU 24 27.183 5.205 5.205 200 3HD2 LEU 24 HD21 LEU 24 26.843 4.157 4.157 201 H ARG 25 HN ARG 25 32.256 6.008 6.008 202 HA ARG 25 HA ARG 25 33.909 5.238 5.238 203 1HB ARG 25 HB2 ARG 25 34.592 5.023 5.023 204 2HB ARG 25 HB1 ARG 25 34.766 6.775 6.775 205 1HG ARG 25 HG2 ARG 25 36.965 5.821 5.821 206 2HG ARG 25 HG1 ARG 25 36.470 6.676 6.676 207 1HD ARG 25 HD2 ARG 25 37.347 4.558 4.558 208 2HD ARG 25 HD1 ARG 25 35.593 4.457 4.457 209 HE ARG 25 HE ARG 25 35.544 2.988 2.988 210 1HH1 ARG 25 HH11 ARG 25 37.377 3.703 3.703 211 2HH1 ARG 25 HH12 ARG 25 38.790 2.738 2.738 212 1HH2 ARG 25 HH21 ARG 25 37.926 1.927 1.927 213 2HH2 ARG 25 HH22 ARG 25 39.100 1.733 1.733 214 H LYS 26 HN LYS 26 33.612 8.553 8.553 215 HA LYS 26 HA LYS 26 35.321 9.631 9.631 216 1HB LYS 26 HB2 LYS 26 33.819 10.752 10.752 217 2HB LYS 26 HB1 LYS 26 34.340 11.842 11.842 218 1HG LYS 26 HG2 LYS 26 36.512 11.717 11.717 219 2HG LYS 26 HG1 LYS 26 36.436 9.966 9.966 220 1HD LYS 26 HD2 LYS 26 36.664 10.497 10.497 221 2HD LYS 26 HD1 LYS 26 34.920 10.739 10.739 222 1HE LYS 26 HE2 LYS 26 36.910 12.954 12.954 223 2HE LYS 26 HE1 LYS 26 36.232 12.651 12.651 224 1HZ LYS 26 HZ1 LYS 26 34.505 12.999 12.999 225 2HZ LYS 26 HZ3 LYS 26 35.053 14.330 14.330 226 3HZ LYS 26 HZ2 LYS 26 34.092 13.143 13.143 227 H LYS 27 HN LYS 27 33.153 8.228 8.228 228 HA LYS 27 HA LYS 27 31.666 10.432 10.432 229 1HB LYS 27 HB2 LYS 27 30.297 9.453 9.453 230 2HB LYS 27 HB1 LYS 27 30.319 7.919 7.919 231 1HG LYS 27 HG2 LYS 27 28.271 9.353 9.353 232 2HG LYS 27 HG1 LYS 27 29.155 8.859 8.859 233 1HD LYS 27 HD2 LYS 27 30.176 11.002 11.002 234 2HD LYS 27 HD1 LYS 27 29.681 11.492 11.492 235 1HE LYS 27 HE2 LYS 27 27.762 10.874 10.874 236 2HE LYS 27 HE1 LYS 27 28.256 12.499 12.499 237 1HZ LYS 27 HZ2 LYS 27 27.507 11.433 11.433 238 2HZ LYS 27 HZ1 LYS 27 26.416 10.680 10.680 239 3HZ LYS 27 HZ3 LYS 27 26.497 12.373 12.373 240 H LEU 28 HN LEU 28 32.265 6.908 6.908 241 HA LEU 28 HA LEU 28 31.708 6.661 6.661 242 1HB LEU 28 HB2 LEU 28 31.468 4.863 4.863 243 2HB LEU 28 HB1 LEU 28 33.175 4.570 4.570 244 HG LEU 28 HG LEU 28 32.062 4.699 4.699 245 1HD1 LEU 28 HD13 LEU 28 30.003 3.972 3.972 246 2HD1 LEU 28 HD12 LEU 28 30.252 2.717 2.717 247 3HD1 LEU 28 HD11 LEU 28 29.839 4.358 4.358 248 1HD2 LEU 28 HD23 LEU 28 32.999 2.578 2.578 249 2HD2 LEU 28 HD22 LEU 28 33.574 2.988 2.988 250 3HD2 LEU 28 HD21 LEU 28 32.104 2.034 2.034 251 H GLN 29 HN GLN 29 34.419 7.420 7.420 252 HA GLN 29 HA GLN 29 36.453 6.580 6.580 253 1HB GLN 29 HB2 GLN 29 36.826 6.799 6.799 254 2HB GLN 29 HB1 GLN 29 36.750 8.549 8.549 255 1HG GLN 29 HG2 GLN 29 38.755 8.639 8.639 256 2HG GLN 29 HG1 GLN 29 38.583 7.004 7.004 257 1HE2 GLN 29 HE22 GLN 29 41.082 6.265 6.265 258 2HE2 GLN 29 HE21 GLN 29 40.838 6.606 6.606 259 H ASP 30 HN ASP 30 34.415 9.340 9.340 260 HA ASP 30 HA ASP 30 35.910 10.690 10.690 261 1HB ASP 30 HB2 ASP 30 35.952 11.634 11.634 262 2HB ASP 30 HB1 ASP 30 34.565 12.495 12.495 263 H VAL 31 HN VAL 31 33.685 9.042 9.042 264 HA VAL 31 HA VAL 31 31.320 10.807 10.807 265 HB VAL 31 HB VAL 31 31.123 8.410 8.410 266 1HG1 VAL 31 HG11 VAL 31 32.735 8.030 8.030 267 2HG1 VAL 31 HG13 VAL 31 31.183 7.259 7.259 268 3HG1 VAL 31 HG12 VAL 31 32.114 6.793 6.793 269 1HG2 VAL 31 HG22 VAL 31 29.563 9.866 9.866 270 2HG2 VAL 31 HG21 VAL 31 29.010 8.678 8.678 271 3HG2 VAL 31 HG23 VAL 31 29.514 8.155 8.155 272 H HIS 32 HN HIS 32 33.030 12.006 12.006 273 HA HIS 32 HA HIS 32 31.906 11.938 11.938 274 1HB HIS 32 HB2 HIS 32 33.525 9.757 9.757 275 2HB HIS 32 HB1 HIS 32 34.669 10.939 10.939 276 HD1 HIS 32 HD1 HIS 32 33.541 8.462 8.462 277 HD2 HIS 32 HD2 HIS 32 32.157 12.387 12.387 278 HE1 HIS 32 HE1 HIS 32 32.424 8.677 8.677 279 H ASN 33 HN ASN 33 34.809 12.589 12.589 280 HA ASN 33 HA ASN 33 36.058 14.572 14.572 281 1HB ASN 33 HB2 ASN 33 34.098 15.821 15.821 282 2HB ASN 33 HB1 ASN 33 35.086 16.628 16.628 283 1HD2 ASN 33 HD22 ASN 33 32.696 16.195 16.195 284 2HD2 ASN 33 HD21 ASN 33 34.134 16.938 16.938 285 H PHE 34 HN PHE 34 37.870 13.754 13.754 286 HA PHE 34 HA PHE 34 37.986 13.609 13.609 287 1HB PHE 34 HB2 PHE 34 40.342 13.678 13.678 288 2HB PHE 34 HB1 PHE 34 40.255 12.922 12.922 289 HD1 PHE 34 HD2 PHE 34 38.177 11.196 11.196 290 HD2 PHE 34 HD1 PHE 34 40.175 12.262 12.262 291 HE1 PHE 34 HE2 PHE 34 37.395 9.086 9.086 292 HE2 PHE 34 HE1 PHE 34 39.393 10.154 10.154 293 HZ PHE 34 HZ PHE 34 38.003 8.565 8.565 Start of MODEL 7 1 1H SER 1 HT3 SER 1 5.512 17.052 17.052 2 2H SER 1 HT2 SER 1 5.649 17.060 17.060 3 3H SER 1 HT1 SER 1 5.014 18.411 18.411 4 HA SER 1 HA SER 1 7.085 18.995 18.995 5 1HB SER 1 HB2 SER 1 6.653 19.266 19.266 6 2HB SER 1 HB1 SER 1 7.879 18.013 18.013 7 HG SER 1 HG SER 1 9.171 19.408 19.408 8 H VAL 2 HN VAL 2 7.481 17.204 17.204 9 HA VAL 2 HA VAL 2 8.688 15.355 15.355 10 HB VAL 2 HB VAL 2 11.057 15.557 15.557 11 1HG1 VAL 2 HG12 VAL 2 9.380 17.792 17.792 12 2HG1 VAL 2 HG11 VAL 2 10.753 18.380 18.380 13 3HG1 VAL 2 HG13 VAL 2 11.024 17.505 17.505 14 1HG2 VAL 2 HG23 VAL 2 10.785 15.671 15.671 15 2HG2 VAL 2 HG22 VAL 2 12.077 16.638 16.638 16 3HG2 VAL 2 HG21 VAL 2 10.566 17.406 17.406 17 H SER 3 HN SER 3 10.510 13.636 13.636 18 HA SER 3 HA SER 3 8.941 12.245 12.245 19 1HB SER 3 HB2 SER 3 10.785 11.448 11.448 20 2HB SER 3 HB1 SER 3 10.978 10.541 10.541 21 HG SER 3 HG SER 3 8.610 10.319 10.319 22 H GLU 4 HN GLU 4 10.017 11.376 11.376 23 HA GLU 4 HA GLU 4 12.134 13.164 13.164 24 1HB GLU 4 HB2 GLU 4 10.132 11.349 11.349 25 2HB GLU 4 HB1 GLU 4 11.705 11.241 11.241 26 1HG GLU 4 HG2 GLU 4 11.666 13.809 13.809 27 2HG GLU 4 HG1 GLU 4 9.955 13.679 13.679 28 H ILE 5 HN ILE 5 11.677 9.634 9.634 29 HA ILE 5 HA ILE 5 14.593 9.231 9.231 30 HB ILE 5 HB ILE 5 12.361 7.225 7.225 31 1HG1 ILE 5 HG12 ILE 5 13.402 6.946 6.946 32 2HG1 ILE 5 HG11 ILE 5 13.259 8.690 8.690 33 1HG2 ILE 5 HG23 ILE 5 15.146 6.948 6.948 34 2HG2 ILE 5 HG22 ILE 5 14.755 6.273 6.273 35 3HG2 ILE 5 HG21 ILE 5 13.964 5.645 5.645 36 1HD1 ILE 5 HD12 ILE 5 10.986 6.920 6.920 37 2HD1 ILE 5 HD11 ILE 5 11.190 7.305 7.305 38 3HD1 ILE 5 HD13 ILE 5 10.952 8.600 8.600 39 H GLN 6 HN GLN 6 13.852 10.719 10.719 40 HA GLN 6 HA GLN 6 13.992 8.806 8.806 41 1HB GLN 6 HB2 GLN 6 12.403 10.539 10.539 42 2HB GLN 6 HB1 GLN 6 13.498 11.787 11.787 43 1HG GLN 6 HG2 GLN 6 15.011 11.332 11.332 44 2HG GLN 6 HG1 GLN 6 13.839 10.164 10.164 45 1HE2 GLN 6 HE22 GLN 6 12.934 14.171 14.171 46 2HE2 GLN 6 HE21 GLN 6 14.113 13.637 13.637 47 H LEU 7 HN LEU 7 15.813 11.602 11.602 48 HA LEU 7 HA LEU 7 17.970 11.303 11.303 49 1HB LEU 7 HB2 LEU 7 17.306 13.100 13.100 50 2HB LEU 7 HB1 LEU 7 18.911 12.457 12.457 51 HG LEU 7 HG LEU 7 19.244 14.386 14.386 52 1HD1 LEU 7 HD13 LEU 7 20.104 11.853 11.853 53 2HD1 LEU 7 HD12 LEU 7 19.441 12.482 12.482 54 3HD1 LEU 7 HD11 LEU 7 20.717 13.364 13.364 55 1HD2 LEU 7 HD23 LEU 7 16.867 14.417 14.417 56 2HD2 LEU 7 HD22 LEU 7 18.074 14.738 14.738 57 3HD2 LEU 7 HD21 LEU 7 17.316 13.149 13.149 58 1HN NLE 8 HN NLE 8 16.988 9.447 9.447 59 HA NLE 8 HA NLE 8 19.667 8.436 8.436 60 1HB NLE 8 HB1 NLE 8 18.116 6.756 6.756 61 2HB NLE 8 HB2 NLE 8 16.859 7.942 7.942 62 1HG NLE 8 HG1 NLE 8 18.720 9.636 9.636 63 2HG NLE 8 HG2 NLE 8 19.286 8.196 8.196 64 1HD NLE 8 HD1 NLE 8 17.421 8.096 8.096 65 2HD NLE 8 HD2 NLE 8 16.360 8.746 8.746 66 1HE NLE 8 HE1 NLE 8 18.317 10.732 10.732 67 2HE NLE 8 HE2 NLE 8 17.488 10.141 10.141 68 3HE NLE 8 HE3 NLE 8 16.558 10.821 10.821 69 H HIS 9 HN HIS 9 16.980 7.747 7.747 70 HA HIS 9 HA HIS 9 17.479 4.964 4.964 71 1HB HIS 9 HB2 HIS 9 15.576 5.193 5.193 72 2HB HIS 9 HB1 HIS 9 15.593 6.899 6.899 73 HD1 HIS 9 HD1 HIS 9 16.379 4.511 4.511 74 HD2 HIS 9 HD2 HIS 9 16.511 8.620 8.620 75 HE1 HIS 9 HE1 HIS 9 16.747 5.609 5.609 76 H ASN 10 HN ASN 10 19.075 7.853 7.853 77 HA ASN 10 HA ASN 10 20.352 6.639 6.639 78 1HB ASN 10 HB2 ASN 10 20.929 9.244 9.244 79 2HB ASN 10 HB1 ASN 10 21.608 8.765 8.765 80 1HD2 ASN 10 HD22 ASN 10 17.708 10.006 10.006 81 2HD2 ASN 10 HD21 ASN 10 18.552 9.633 9.633 82 H LEU 11 HN LEU 11 21.226 7.422 7.422 83 HA LEU 11 HA LEU 11 23.985 6.927 6.927 84 1HB LEU 11 HB2 LEU 11 22.214 7.428 7.428 85 2HB LEU 11 HB1 LEU 11 22.544 5.721 5.721 86 HG LEU 11 HG LEU 11 24.164 7.000 7.000 87 1HD1 LEU 11 HD11 LEU 11 25.387 5.922 5.922 88 2HD1 LEU 11 HD13 LEU 11 26.274 6.242 6.242 89 3HD1 LEU 11 HD12 LEU 11 25.034 4.989 4.989 90 1HD2 LEU 11 HD23 LEU 11 24.440 8.485 8.485 91 2HD2 LEU 11 HD22 LEU 11 24.183 9.135 9.135 92 3HD2 LEU 11 HD21 LEU 11 25.760 8.487 8.487 93 H GLY 12 HN GLY 12 21.358 4.542 4.542 94 1HA GLY 12 HA2 GLY 12 21.413 2.338 2.338 95 2HA GLY 12 HA1 GLY 12 23.164 2.483 2.483 96 1HN ORN 13 HN ORN 13 21.890 3.529 3.529 97 HA ORN 13 HA ORN 13 21.698 2.472 2.472 98 1HB ORN 13 HB1 ORN 13 22.755 -0.060 -0.060 99 2HB ORN 13 HB2 ORN 13 21.044 0.368 0.368 100 1HG ORN 13 HG1 ORN 13 20.851 0.100 0.100 101 2HG ORN 13 HG2 ORN 13 22.556 0.451 0.451 102 1HD ORN 13 HD1 ORN 13 22.365 -1.884 -1.884 103 2HD ORN 13 HD2 ORN 13 21.310 -2.101 -2.101 104 1HNE ORN 13 HE1 ORN 13 23.723 -1.117 -1.117 105 H HIS 14 HN HIS 14 24.546 1.967 1.967 106 HA HIS 14 HA HIS 14 26.780 2.459 2.459 107 1HB HIS 14 HB2 HIS 14 25.559 4.017 4.017 108 2HB HIS 14 HB1 HIS 14 26.155 2.792 2.792 109 HD1 HIS 14 HD1 HIS 14 27.865 4.555 4.555 110 HD2 HIS 14 HD2 HIS 14 28.447 3.605 3.605 111 HE1 HIS 14 HE1 HIS 14 30.166 5.416 5.416 112 H LEU 15 HN LEU 15 28.437 1.098 1.098 113 HA LEU 15 HA LEU 15 27.600 -1.577 -1.577 114 1HB LEU 15 HB2 LEU 15 30.482 -0.809 -0.809 115 2HB LEU 15 HB1 LEU 15 29.675 -2.296 -2.296 116 HG LEU 15 HG LEU 15 29.602 0.400 0.400 117 1HD1 LEU 15 HD11 LEU 15 31.080 -2.029 -2.029 118 2HD1 LEU 15 HD13 LEU 15 30.021 -1.815 -1.815 119 3HD1 LEU 15 HD12 LEU 15 31.168 -0.549 -0.549 120 1HD2 LEU 15 HD23 LEU 15 27.545 -1.637 -1.637 121 2HD2 LEU 15 HD22 LEU 15 27.498 -0.076 -0.076 122 3HD2 LEU 15 HD21 LEU 15 28.141 -1.490 -1.490 123 H ASN 16 HN ASN 16 27.491 0.740 0.740 124 HA ASN 16 HA ASN 16 29.547 0.181 0.181 125 1HB ASN 16 HB2 ASN 16 28.542 2.408 2.408 126 2HB ASN 16 HB1 ASN 16 26.942 1.723 1.723 127 1HD2 ASN 16 HD22 ASN 16 27.659 2.547 2.547 128 2HD2 ASN 16 HD21 ASN 16 26.818 3.042 3.042 129 H GLU 17 HN GLU 17 26.489 -1.153 -1.153 130 HA GLU 17 HA GLU 17 25.764 -2.231 -2.231 131 1HB GLU 17 HB2 GLU 17 24.273 -3.733 -3.733 132 2HB GLU 17 HB1 GLU 17 24.097 -2.038 -2.038 133 1HG GLU 17 HG2 GLU 17 25.931 -2.605 -2.605 134 2HG GLU 17 HG1 GLU 17 25.423 -4.271 -4.271 135 1HN NLE 18 HN NLE 18 27.831 -3.364 -3.364 136 HA NLE 18 HA NLE 18 28.429 -5.804 -5.804 137 1HB NLE 18 HB1 NLE 18 29.282 -5.638 -5.638 138 2HB NLE 18 HB2 NLE 18 27.555 -5.823 -5.823 139 1HG NLE 18 HG1 NLE 18 28.773 -7.622 -7.622 140 2HG NLE 18 HG2 NLE 18 29.700 -7.777 -7.777 141 1HD NLE 18 HD1 NLE 18 27.422 -7.908 -7.908 142 2HD NLE 18 HD2 NLE 18 26.728 -8.158 -8.158 143 1HE NLE 18 HE1 NLE 18 28.161 -10.034 -10.034 144 2HE NLE 18 HE2 NLE 18 27.226 -10.347 -10.347 145 3HE NLE 18 HE3 NLE 18 28.927 -9.897 -9.897 146 H GLU 19 HN GLU 19 29.560 -2.973 -2.973 147 HA GLU 19 HA GLU 19 32.372 -3.470 -3.470 148 1HB GLU 19 HB2 GLU 19 30.811 -1.175 -1.175 149 2HB GLU 19 HB1 GLU 19 31.829 -1.009 -1.009 150 1HG GLU 19 HG2 GLU 19 32.916 -0.028 -0.028 151 2HG GLU 19 HG1 GLU 19 33.837 -1.397 -1.397 152 H ARG 20 HN ARG 20 30.311 -3.651 -3.651 153 HA ARG 20 HA ARG 20 32.515 -3.464 -3.464 154 1HB ARG 20 HB2 ARG 20 29.736 -4.509 -4.509 155 2HB ARG 20 HB1 ARG 20 30.839 -3.657 -3.657 156 1HG ARG 20 HG2 ARG 20 30.598 -1.625 -1.625 157 2HG ARG 20 HG1 ARG 20 29.357 -2.485 -2.485 158 1HD ARG 20 HD2 ARG 20 27.804 -2.250 -2.250 159 2HD ARG 20 HD1 ARG 20 28.987 -2.511 -2.511 160 HE ARG 20 HE ARG 20 29.660 -0.126 -0.126 161 1HH1 ARG 20 HH21 ARG 20 27.413 -0.791 -0.791 162 2HH1 ARG 20 HH22 ARG 20 26.403 0.578 0.578 163 1HH2 ARG 20 HH11 ARG 20 28.066 1.464 1.464 164 2HH2 ARG 20 HH12 ARG 20 26.771 1.855 1.855 165 H VAL 21 HN VAL 21 30.423 -6.057 -6.057 166 HA VAL 21 HA VAL 21 31.429 -8.225 -8.225 167 HB VAL 21 HB VAL 21 31.085 -9.604 -9.604 168 1HG1 VAL 21 HG13 VAL 21 29.089 -7.344 -7.344 169 2HG1 VAL 21 HG12 VAL 21 28.777 -8.832 -8.832 170 3HG1 VAL 21 HG11 VAL 21 29.064 -8.891 -8.891 171 1HG2 VAL 21 HG23 VAL 21 32.191 -7.638 -7.638 172 2HG2 VAL 21 HG22 VAL 21 31.066 -8.775 -8.775 173 3HG2 VAL 21 HG21 VAL 21 30.504 -7.182 -7.182 174 H GLU 22 HN GLU 22 32.997 -6.130 -6.130 175 HA GLU 22 HA GLU 22 35.424 -7.642 -7.642 176 1HB GLU 22 HB2 GLU 22 35.468 -5.934 -5.934 177 2HB GLU 22 HB1 GLU 22 34.337 -4.969 -4.969 178 1HG GLU 22 HG2 GLU 22 36.018 -3.871 -3.871 179 2HG GLU 22 HG1 GLU 22 37.165 -5.199 -5.199 180 H TRP 23 HN TRP 23 34.856 -4.650 -4.650 181 HA TRP 23 HA TRP 23 37.226 -4.816 -4.816 182 1HB TRP 23 HB2 TRP 23 36.607 -2.751 -2.751 183 2HB TRP 23 HB1 TRP 23 35.570 -2.854 -2.854 184 HD1 TRP 23 HD1 TRP 23 33.331 -1.905 -1.905 185 HE1 TRP 23 HE1 TRP 23 31.765 -1.748 -1.748 186 HE3 TRP 23 HE3 TRP 23 36.050 -4.531 -4.531 187 HZ2 TRP 23 HZ2 TRP 23 31.722 -2.638 -2.638 188 HZ3 TRP 23 HZ3 TRP 23 35.290 -4.888 -4.888 189 HH2 TRP 23 HH2 TRP 23 33.115 -3.951 -3.951 190 H LEU 24 HN LEU 24 33.879 -5.462 -5.462 191 HA LEU 24 HA LEU 24 33.972 -6.341 -6.341 192 1HB LEU 24 HB2 LEU 24 32.587 -7.200 -7.200 193 2HB LEU 24 HB1 LEU 24 32.766 -8.499 -8.499 194 HG LEU 24 HG LEU 24 31.623 -7.259 -7.259 195 1HD1 LEU 24 HD12 LEU 24 32.739 -5.097 -5.097 196 2HD1 LEU 24 HD11 LEU 24 31.598 -4.926 -4.926 197 3HD1 LEU 24 HD13 LEU 24 31.021 -4.924 -4.924 198 1HD2 LEU 24 HD23 LEU 24 30.380 -7.139 -7.139 199 2HD2 LEU 24 HD22 LEU 24 29.973 -8.197 -8.197 200 3HD2 LEU 24 HD21 LEU 24 29.512 -6.496 -6.496 201 H ARG 25 HN ARG 25 35.463 -8.018 -8.018 202 HA ARG 25 HA ARG 25 36.205 -10.409 -10.409 203 1HB ARG 25 HB2 ARG 25 36.293 -10.356 -10.356 204 2HB ARG 25 HB1 ARG 25 37.434 -9.011 -9.011 205 1HG ARG 25 HG2 ARG 25 39.214 -10.359 -10.359 206 2HG ARG 25 HG1 ARG 25 38.277 -11.396 -11.396 207 1HD ARG 25 HD2 ARG 25 37.774 -12.857 -12.857 208 2HD ARG 25 HD1 ARG 25 37.448 -11.566 -11.566 209 HE ARG 25 HE ARG 25 39.596 -11.984 -11.984 210 1HH1 ARG 25 HH11 ARG 25 41.058 -10.774 -10.774 211 2HH1 ARG 25 HH12 ARG 25 41.998 -12.092 -12.092 212 1HH2 ARG 25 HH21 ARG 25 40.110 -14.528 -14.528 213 2HH2 ARG 25 HH22 ARG 25 41.461 -14.218 -14.218 214 H LYS 26 HN LYS 26 38.183 -7.523 -7.523 215 HA LYS 26 HA LYS 26 40.339 -8.389 -8.389 216 1HB LYS 26 HB2 LYS 26 39.759 -6.021 -6.021 217 2HB LYS 26 HB1 LYS 26 40.930 -5.808 -5.808 218 1HG LYS 26 HG2 LYS 26 42.390 -6.618 -6.618 219 2HG LYS 26 HG1 LYS 26 41.781 -8.175 -8.175 220 1HD LYS 26 HD2 LYS 26 40.064 -8.132 -8.132 221 2HD LYS 26 HD1 LYS 26 40.726 -6.603 -6.603 222 1HE LYS 26 HE2 LYS 26 42.732 -7.594 -7.594 223 2HE LYS 26 HE1 LYS 26 42.504 -9.013 -9.013 224 1HZ LYS 26 HZ3 LYS 26 40.728 -8.332 -8.332 225 2HZ LYS 26 HZ2 LYS 26 42.061 -9.376 -9.376 226 3HZ LYS 26 HZ1 LYS 26 40.762 -9.779 -9.779 227 H LYS 27 HN LYS 27 37.354 -7.421 -7.421 228 HA LYS 27 HA LYS 27 37.424 -5.279 -5.279 229 1HB LYS 27 HB2 LYS 27 35.461 -6.792 -6.792 230 2HB LYS 27 HB1 LYS 27 36.240 -7.980 -7.980 231 1HG LYS 27 HG2 LYS 27 36.120 -5.271 -5.271 232 2HG LYS 27 HG1 LYS 27 34.540 -6.010 -6.010 233 1HD LYS 27 HD2 LYS 27 35.598 -8.115 -8.115 234 2HD LYS 27 HD1 LYS 27 36.806 -6.983 -6.983 235 1HE LYS 27 HE2 LYS 27 33.832 -7.009 -7.009 236 2HE LYS 27 HE1 LYS 27 35.148 -7.044 -7.044 237 1HZ LYS 27 HZ2 LYS 27 35.769 -4.790 -4.790 238 2HZ LYS 27 HZ1 LYS 27 34.293 -4.775 -4.775 239 3HZ LYS 27 HZ3 LYS 27 34.301 -4.860 -4.860 240 H LEU 28 HN LEU 28 38.423 -8.601 -8.601 241 HA LEU 28 HA LEU 28 39.433 -7.843 -7.843 242 1HB LEU 28 HB2 LEU 28 39.965 -10.179 -10.179 243 2HB LEU 28 HB1 LEU 28 40.842 -9.998 -9.998 244 HG LEU 28 HG LEU 28 38.093 -9.529 -9.529 245 1HD1 LEU 28 HD11 LEU 28 38.622 -12.041 -12.041 246 2HD1 LEU 28 HD13 LEU 28 37.158 -11.740 -11.740 247 3HD1 LEU 28 HD12 LEU 28 37.545 -10.716 -10.716 248 1HD2 LEU 28 HD22 LEU 28 40.214 -11.526 -11.526 249 2HD2 LEU 28 HD21 LEU 28 39.316 -10.440 -10.440 250 3HD2 LEU 28 HD23 LEU 28 38.550 -11.905 -11.905 251 H GLN 29 HN GLN 29 40.926 -7.991 -7.991 252 HA GLN 29 HA GLN 29 43.536 -7.167 -7.167 253 1HB GLN 29 HB2 GLN 29 42.669 -8.508 -8.508 254 2HB GLN 29 HB1 GLN 29 43.397 -6.991 -6.991 255 1HG GLN 29 HG2 GLN 29 45.301 -7.592 -7.592 256 2HG GLN 29 HG1 GLN 29 44.646 -9.228 -9.228 257 1HE2 GLN 29 HE22 GLN 29 45.739 -9.766 -9.766 258 2HE2 GLN 29 HE21 GLN 29 44.687 -10.307 -10.307 259 H ASP 30 HN ASP 30 41.409 -5.334 -5.334 260 HA ASP 30 HA ASP 30 42.388 -3.019 -3.019 261 1HB ASP 30 HB2 ASP 30 40.048 -3.907 -3.907 262 2HB ASP 30 HB1 ASP 30 39.510 -3.263 -3.263 263 H VAL 31 HN VAL 31 42.697 -4.260 -4.260 264 HA VAL 31 HA VAL 31 41.788 -1.934 -1.934 265 HB VAL 31 HB VAL 31 42.908 -4.642 -4.642 266 1HG1 VAL 31 HG13 VAL 31 42.903 -2.155 -2.155 267 2HG1 VAL 31 HG12 VAL 31 41.784 -3.276 -3.276 268 3HG1 VAL 31 HG11 VAL 31 43.470 -3.737 -3.737 269 1HG2 VAL 31 HG22 VAL 31 40.202 -3.394 -3.394 270 2HG2 VAL 31 HG21 VAL 31 40.688 -5.065 -5.065 271 3HG2 VAL 31 HG23 VAL 31 40.507 -4.470 -4.470 272 H HIS 32 HN HIS 32 43.383 -0.442 -0.442 273 HA HIS 32 HA HIS 32 45.428 0.701 0.701 274 1HB HIS 32 HB2 HIS 32 45.204 -0.836 -0.836 275 2HB HIS 32 HB1 HIS 32 46.826 -1.163 -1.163 276 HD1 HIS 32 HD1 HIS 32 48.516 0.488 0.488 277 HD2 HIS 32 HD2 HIS 32 44.724 2.204 2.204 278 HE1 HIS 32 HE1 HIS 32 48.764 2.890 2.890 279 H ASN 33 HN ASN 33 45.471 -0.390 -0.390 280 HA ASN 33 HA ASN 33 46.853 -2.680 -2.680 281 1HB ASN 33 HB2 ASN 33 46.056 -0.351 -0.351 282 2HB ASN 33 HB1 ASN 33 47.793 -0.450 -0.450 283 1HD2 ASN 33 HD22 ASN 33 45.346 -3.384 -3.384 284 2HD2 ASN 33 HD21 ASN 33 44.777 -2.381 -2.381 285 H PHE 34 HN PHE 34 48.192 0.270 0.270 286 HA PHE 34 HA PHE 34 50.313 0.619 0.619 287 1HB PHE 34 HB2 PHE 34 50.038 -2.209 -2.209 288 2HB PHE 34 HB1 PHE 34 51.652 -1.837 -1.837 289 HD1 PHE 34 HD1 PHE 34 52.579 0.444 0.444 290 HD2 PHE 34 HD2 PHE 34 50.089 -2.722 -2.722 291 HE1 PHE 34 HE1 PHE 34 53.339 0.934 0.934 292 HE2 PHE 34 HE2 PHE 34 50.850 -2.233 -2.233 293 HZ PHE 34 HZ PHE 34 52.474 -0.404 -0.404 Start of MODEL 8 1 1H SER 1 HT3 SER 1 8.607 18.116 18.116 2 2H SER 1 HT2 SER 1 10.108 18.512 18.512 3 3H SER 1 HT1 SER 1 8.924 17.722 17.722 4 HA SER 1 HA SER 1 9.443 15.707 15.707 5 1HB SER 1 HB2 SER 1 11.871 17.039 17.039 6 2HB SER 1 HB1 SER 1 11.762 15.461 15.461 7 HG SER 1 HG SER 1 10.985 16.944 16.944 8 H VAL 2 HN VAL 2 10.924 14.831 14.831 9 HA VAL 2 HA VAL 2 10.058 15.987 15.987 10 HB VAL 2 HB VAL 2 7.822 15.363 15.363 11 1HG1 VAL 2 HG11 VAL 2 9.073 13.447 13.447 12 2HG1 VAL 2 HG13 VAL 2 8.131 12.518 12.518 13 3HG1 VAL 2 HG12 VAL 2 7.340 13.731 13.731 14 1HG2 VAL 2 HG23 VAL 2 9.090 13.165 13.165 15 2HG2 VAL 2 HG22 VAL 2 8.452 14.696 14.696 16 3HG2 VAL 2 HG21 VAL 2 7.358 13.488 13.488 17 H SER 3 HN SER 3 10.802 14.725 14.725 18 HA SER 3 HA SER 3 13.156 13.219 13.219 19 1HB SER 3 HB2 SER 3 11.462 12.738 12.738 20 2HB SER 3 HB1 SER 3 13.214 12.868 12.868 21 HG SER 3 HG SER 3 12.415 14.765 14.765 22 H GLU 4 HN GLU 4 12.956 11.467 11.467 23 HA GLU 4 HA GLU 4 10.767 9.534 9.534 24 1HB GLU 4 HB2 GLU 4 13.120 9.240 9.240 25 2HB GLU 4 HB1 GLU 4 11.521 8.510 8.510 26 1HG GLU 4 HG2 GLU 4 10.922 10.255 10.255 27 2HG GLU 4 HG1 GLU 4 11.051 11.276 11.276 28 H ILE 5 HN ILE 5 14.210 9.822 9.822 29 HA ILE 5 HA ILE 5 14.307 7.008 7.008 30 HB ILE 5 HB ILE 5 16.596 8.941 8.941 31 1HG1 ILE 5 HG12 ILE 5 15.773 9.288 9.288 32 2HG1 ILE 5 HG11 ILE 5 17.231 8.298 8.298 33 1HG2 ILE 5 HG23 ILE 5 16.742 6.629 6.629 34 2HG2 ILE 5 HG22 ILE 5 16.421 5.993 5.993 35 3HG2 ILE 5 HG21 ILE 5 17.898 6.905 6.905 36 1HD1 ILE 5 HD11 ILE 5 15.046 6.516 6.516 37 2HD1 ILE 5 HD13 ILE 5 14.589 7.656 7.656 38 3HD1 ILE 5 HD12 ILE 5 16.070 6.712 6.712 39 H GLN 6 HN GLN 6 12.773 9.208 9.208 40 HA GLN 6 HA GLN 6 14.270 9.594 9.594 41 1HB GLN 6 HB2 GLN 6 12.821 11.406 11.406 42 2HB GLN 6 HB1 GLN 6 11.429 10.324 10.324 43 1HG GLN 6 HG2 GLN 6 11.053 10.839 10.839 44 2HG GLN 6 HG1 GLN 6 12.619 10.144 10.144 45 1HE2 GLN 6 HE22 GLN 6 12.249 13.997 13.997 46 2HE2 GLN 6 HE21 GLN 6 11.023 12.827 12.827 47 H LEU 7 HN LEU 7 11.639 7.596 7.596 48 HA LEU 7 HA LEU 7 10.918 6.516 6.516 49 1HB LEU 7 HB2 LEU 7 10.258 5.926 5.926 50 2HB LEU 7 HB1 LEU 7 10.045 4.605 4.605 51 HG LEU 7 HG LEU 7 7.996 6.044 6.044 52 1HD1 LEU 7 HD13 LEU 7 8.624 4.734 4.734 53 2HD1 LEU 7 HD12 LEU 7 9.169 6.271 6.271 54 3HD1 LEU 7 HD11 LEU 7 7.477 6.054 6.054 55 1HD2 LEU 7 HD21 LEU 7 9.803 8.096 8.096 56 2HD2 LEU 7 HD23 LEU 7 9.134 8.201 8.201 57 3HD2 LEU 7 HD22 LEU 7 8.064 8.282 8.282 58 1HN NLE 8 HN NLE 8 13.551 6.106 6.106 59 HA NLE 8 HA NLE 8 14.159 3.351 3.351 60 1HB NLE 8 HB1 NLE 8 16.104 5.154 5.154 61 2HB NLE 8 HB2 NLE 8 14.752 4.447 4.447 62 1HG NLE 8 HG1 NLE 8 15.494 2.199 2.199 63 2HG NLE 8 HG2 NLE 8 16.983 3.021 3.021 64 1HD NLE 8 HD1 NLE 8 16.952 3.798 3.798 65 2HD NLE 8 HD2 NLE 8 15.944 2.363 2.363 66 1HE NLE 8 HE1 NLE 8 17.996 1.354 1.354 67 2HE NLE 8 HE2 NLE 8 17.907 1.307 1.307 68 3HE NLE 8 HE3 NLE 8 18.828 2.579 2.579 69 H HIS 9 HN HIS 9 14.655 6.595 6.595 70 HA HIS 9 HA HIS 9 17.107 6.159 6.159 71 1HB HIS 9 HB2 HIS 9 17.120 8.424 8.424 72 2HB HIS 9 HB1 HIS 9 15.619 8.373 8.373 73 HD1 HIS 9 HD1 HIS 9 16.958 8.843 8.843 74 HD2 HIS 9 HD2 HIS 9 13.288 8.984 8.984 75 HE1 HIS 9 HE1 HIS 9 15.305 9.850 9.850 76 H ASN 10 HN ASN 10 13.973 5.145 5.145 77 HA ASN 10 HA ASN 10 13.844 5.584 5.584 78 1HB ASN 10 HB2 ASN 10 12.099 4.020 4.020 79 2HB ASN 10 HB1 ASN 10 11.771 4.164 4.164 80 1HD2 ASN 10 HD22 ASN 10 11.435 7.554 7.554 81 2HD2 ASN 10 HD21 ASN 10 12.511 6.332 6.332 82 H LEU 11 HN LEU 11 14.278 2.791 2.791 83 HA LEU 11 HA LEU 11 14.939 1.093 1.093 84 1HB LEU 11 HB2 LEU 11 14.020 0.644 0.644 85 2HB LEU 11 HB1 LEU 11 15.338 -0.435 -0.435 86 HG LEU 11 HG LEU 11 14.067 -0.961 -0.961 87 1HD1 LEU 11 HD12 LEU 11 12.674 1.202 1.202 88 2HD1 LEU 11 HD11 LEU 11 11.697 0.275 0.275 89 3HD1 LEU 11 HD13 LEU 11 11.829 -0.247 -0.247 90 1HD2 LEU 11 HD23 LEU 11 12.678 -1.531 -1.531 91 2HD2 LEU 11 HD22 LEU 11 13.987 -2.478 -2.478 92 3HD2 LEU 11 HD21 LEU 11 12.411 -2.424 -2.424 93 H GLY 12 HN GLY 12 16.456 2.026 2.026 94 1HA GLY 12 HA2 GLY 12 18.766 2.633 2.633 95 2HA GLY 12 HA1 GLY 12 19.089 1.990 1.990 96 1HN ORN 13 HN ORN 13 17.158 0.031 0.031 97 HA ORN 13 HA ORN 13 17.562 -2.169 -2.169 98 1HB ORN 13 HB1 ORN 13 18.433 -0.670 -0.670 99 2HB ORN 13 HB2 ORN 13 19.154 -2.278 -2.278 100 1HG ORN 13 HG1 ORN 13 21.004 -1.212 -1.212 101 2HG ORN 13 HG2 ORN 13 20.353 0.340 0.340 102 1HD ORN 13 HD1 ORN 13 21.607 0.126 0.126 103 2HD ORN 13 HD2 ORN 13 20.548 -1.201 -1.201 104 1HNE ORN 13 HE1 ORN 13 22.302 -2.682 -2.682 105 H HIS 14 HN HIS 14 18.743 -1.468 -1.468 106 HA HIS 14 HA HIS 14 20.009 -2.660 -2.660 107 1HB HIS 14 HB2 HIS 14 20.956 -4.426 -4.426 108 2HB HIS 14 HB1 HIS 14 20.863 -4.814 -4.814 109 HD1 HIS 14 HD1 HIS 14 19.001 -5.187 -5.187 110 HD2 HIS 14 HD2 HIS 14 17.989 -4.739 -4.739 111 HE1 HIS 14 HE1 HIS 14 16.595 -5.947 -5.947 112 H LEU 15 HN LEU 15 22.004 -2.201 -2.201 113 HA LEU 15 HA LEU 15 23.815 -0.640 -0.640 114 1HB LEU 15 HB2 LEU 15 25.100 -0.415 -0.415 115 2HB LEU 15 HB1 LEU 15 23.457 0.227 0.227 116 HG LEU 15 HG LEU 15 23.438 -2.585 -2.585 117 1HD1 LEU 15 HD13 LEU 15 25.756 -1.312 -1.312 118 2HD1 LEU 15 HD12 LEU 15 24.663 -1.228 -1.228 119 3HD1 LEU 15 HD11 LEU 15 25.061 -2.790 -2.790 120 1HD2 LEU 15 HD21 LEU 15 21.868 -0.478 -0.478 121 2HD2 LEU 15 HD23 LEU 15 21.913 -1.860 -1.860 122 3HD2 LEU 15 HD22 LEU 15 22.837 -0.405 -0.405 123 H ASN 16 HN ASN 16 23.580 -3.565 -3.565 124 HA ASN 16 HA ASN 16 26.110 -4.702 -4.702 125 1HB ASN 16 HB2 ASN 16 23.965 -6.032 -6.032 126 2HB ASN 16 HB1 ASN 16 24.343 -5.823 -5.823 127 1HD2 ASN 16 HD22 ASN 16 26.931 -8.083 -8.083 128 2HD2 ASN 16 HD21 ASN 16 26.062 -6.828 -6.828 129 H GLU 17 HN GLU 17 25.048 -2.759 -2.759 130 HA GLU 17 HA GLU 17 26.979 -3.587 -3.587 131 1HB GLU 17 HB2 GLU 17 25.608 -0.898 -0.898 132 2HB GLU 17 HB1 GLU 17 26.344 -1.540 -1.540 133 1HG GLU 17 HG2 GLU 17 24.626 -3.027 -3.027 134 2HG GLU 17 HG1 GLU 17 24.254 -3.201 -3.201 135 1HN NLE 18 HN NLE 18 26.916 -1.108 -1.108 136 HA NLE 18 HA NLE 18 29.695 -0.316 -0.316 137 1HB NLE 18 HB1 NLE 18 28.003 0.861 0.861 138 2HB NLE 18 HB2 NLE 18 27.796 1.357 1.357 139 1HG NLE 18 HG1 NLE 18 30.399 1.681 1.681 140 2HG NLE 18 HG2 NLE 18 30.172 1.727 1.727 141 1HD NLE 18 HD1 NLE 18 29.448 3.854 3.854 142 2HD NLE 18 HD2 NLE 18 28.163 3.364 3.364 143 1HE NLE 18 HE1 NLE 18 30.552 4.847 4.847 144 2HE NLE 18 HE2 NLE 18 29.236 4.418 4.418 145 3HE NLE 18 HE3 NLE 18 30.603 3.322 3.322 146 H GLU 19 HN GLU 19 28.976 -2.935 -2.935 147 HA GLU 19 HA GLU 19 30.003 -2.661 -2.661 148 1HB GLU 19 HB2 GLU 19 28.209 -4.370 -4.370 149 2HB GLU 19 HB1 GLU 19 29.657 -5.324 -5.324 150 1HG GLU 19 HG2 GLU 19 28.853 -5.935 -5.935 151 2HG GLU 19 HG1 GLU 19 30.328 -4.990 -4.990 152 H ARG 20 HN ARG 20 30.968 -4.691 -4.691 153 HA ARG 20 HA ARG 20 33.746 -4.774 -4.774 154 1HB ARG 20 HB2 ARG 20 32.846 -6.041 -6.041 155 2HB ARG 20 HB1 ARG 20 34.083 -6.583 -6.583 156 1HG ARG 20 HG2 ARG 20 32.409 -7.218 -7.218 157 2HG ARG 20 HG1 ARG 20 31.125 -6.514 -6.514 158 1HD ARG 20 HD2 ARG 20 31.390 -8.173 -8.173 159 2HD ARG 20 HD1 ARG 20 32.896 -8.754 -8.754 160 HE ARG 20 HE ARG 20 31.618 -9.848 -9.848 161 1HH1 ARG 20 HH21 ARG 20 29.517 -7.452 -7.452 162 2HH1 ARG 20 HH22 ARG 20 28.118 -8.453 -8.453 163 1HH2 ARG 20 HH11 ARG 20 29.896 -11.425 -11.425 164 2HH2 ARG 20 HH12 ARG 20 28.332 -10.700 -10.700 165 H VAL 21 HN VAL 21 32.012 -3.504 -3.504 166 HA VAL 21 HA VAL 21 34.244 -2.567 -2.567 167 HB VAL 21 HB VAL 21 31.776 -0.890 -0.890 168 1HG1 VAL 21 HG12 VAL 21 33.985 -0.807 -0.807 169 2HG1 VAL 21 HG11 VAL 21 32.372 -0.308 -0.308 170 3HG1 VAL 21 HG13 VAL 21 33.172 0.523 0.523 171 1HG2 VAL 21 HG22 VAL 21 32.239 -3.046 -3.046 172 2HG2 VAL 21 HG21 VAL 21 31.076 -3.098 -3.098 173 3HG2 VAL 21 HG23 VAL 21 30.858 -1.949 -1.949 174 H GLU 22 HN GLU 22 32.987 -1.647 -1.647 175 HA GLU 22 HA GLU 22 34.470 0.775 0.775 176 1HB GLU 22 HB2 GLU 22 33.022 0.646 0.646 177 2HB GLU 22 HB1 GLU 22 32.746 -1.067 -1.067 178 1HG GLU 22 HG2 GLU 22 34.444 -1.734 -1.734 179 2HG GLU 22 HG1 GLU 22 35.322 -0.212 -0.212 180 H TRP 23 HN TRP 23 34.894 -2.444 -2.444 181 HA TRP 23 HA TRP 23 37.564 -1.950 -1.950 182 1HB TRP 23 HB2 TRP 23 37.363 -3.994 -3.994 183 2HB TRP 23 HB1 TRP 23 35.672 -3.627 -3.627 184 HD1 TRP 23 HD1 TRP 23 34.419 -5.653 -5.653 185 HE1 TRP 23 HE1 TRP 23 34.906 -7.800 -7.800 186 HE3 TRP 23 HE3 TRP 23 39.118 -4.667 -4.667 187 HZ2 TRP 23 HZ2 TRP 23 37.077 -8.951 -8.951 188 HZ3 TRP 23 HZ3 TRP 23 40.446 -6.280 -6.280 189 HH2 TRP 23 HH2 TRP 23 39.410 -8.423 -8.423 190 H LEU 24 HN LEU 24 36.305 -3.942 -3.942 191 HA LEU 24 HA LEU 24 38.436 -4.975 -4.975 192 1HB LEU 24 HB2 LEU 24 35.939 -3.742 -3.742 193 2HB LEU 24 HB1 LEU 24 37.194 -3.635 -3.635 194 HG LEU 24 HG LEU 24 36.045 -5.690 -5.690 195 1HD1 LEU 24 HD12 LEU 24 38.620 -5.706 -5.706 196 2HD1 LEU 24 HD11 LEU 24 38.411 -6.569 -6.569 197 3HD1 LEU 24 HD13 LEU 24 37.797 -7.265 -7.265 198 1HD2 LEU 24 HD23 LEU 24 36.029 -5.778 -5.778 199 2HD2 LEU 24 HD22 LEU 24 34.800 -6.302 -6.302 200 3HD2 LEU 24 HD21 LEU 24 36.188 -7.335 -7.335 201 H ARG 25 HN ARG 25 37.778 -1.512 -1.512 202 HA ARG 25 HA ARG 25 40.047 -0.859 -0.859 203 1HB ARG 25 HB2 ARG 25 38.211 0.605 0.605 204 2HB ARG 25 HB1 ARG 25 37.962 0.766 0.766 205 1HG ARG 25 HG2 ARG 25 39.036 2.781 2.781 206 2HG ARG 25 HG1 ARG 25 40.033 2.029 2.029 207 1HD ARG 25 HD2 ARG 25 41.260 0.794 0.794 208 2HD ARG 25 HD1 ARG 25 40.336 1.703 1.703 209 HE ARG 25 HE ARG 25 42.290 2.923 2.923 210 1HH1 ARG 25 HH11 ARG 25 41.423 5.293 5.293 211 2HH1 ARG 25 HH12 ARG 25 41.646 5.719 5.719 212 1HH2 ARG 25 HH21 ARG 25 42.127 2.450 2.450 213 2HH2 ARG 25 HH22 ARG 25 42.044 4.110 4.110 214 H LYS 26 HN LYS 26 39.230 -0.560 -0.560 215 HA LYS 26 HA LYS 26 41.991 0.429 0.429 216 1HB LYS 26 HB2 LYS 26 41.199 0.876 0.876 217 2HB LYS 26 HB1 LYS 26 40.221 1.694 1.694 218 1HG LYS 26 HG2 LYS 26 38.619 -0.274 -0.274 219 2HG LYS 26 HG1 LYS 26 39.533 -0.826 -0.826 220 1HD LYS 26 HD2 LYS 26 37.555 0.536 0.536 221 2HD LYS 26 HD1 LYS 26 39.070 1.276 1.276 222 1HE LYS 26 HE2 LYS 26 39.024 2.836 2.836 223 2HE LYS 26 HE1 LYS 26 37.673 1.994 1.994 224 1HZ LYS 26 HZ1 LYS 26 37.455 3.122 3.122 225 2HZ LYS 26 HZ3 LYS 26 37.166 4.076 4.076 226 3HZ LYS 26 HZ2 LYS 26 36.210 2.702 2.702 227 H LYS 27 HN LYS 27 39.818 -2.105 -2.105 228 HA LYS 27 HA LYS 27 41.849 -3.404 -3.404 229 1HB LYS 27 HB2 LYS 27 39.613 -3.973 -3.973 230 2HB LYS 27 HB1 LYS 27 39.211 -4.321 -4.321 231 1HG LYS 27 HG2 LYS 27 39.524 -6.373 -6.373 232 2HG LYS 27 HG1 LYS 27 40.571 -6.319 -6.319 233 1HD LYS 27 HD2 LYS 27 42.450 -5.583 -5.583 234 2HD LYS 27 HD1 LYS 27 41.427 -5.361 -5.361 235 1HE LYS 27 HE2 LYS 27 41.027 -8.026 -8.026 236 2HE LYS 27 HE1 LYS 27 42.768 -7.745 -7.745 237 1HZ LYS 27 HZ3 LYS 27 41.489 -6.636 -6.636 238 2HZ LYS 27 HZ2 LYS 27 41.146 -8.294 -8.294 239 3HZ LYS 27 HZ1 LYS 27 42.757 -7.760 -7.760 240 H LEU 28 HN LEU 28 43.702 -4.158 -4.158 241 HA LEU 28 HA LEU 28 45.132 -5.377 -5.377 242 1HB LEU 28 HB2 LEU 28 42.789 -6.907 -6.907 243 2HB LEU 28 HB1 LEU 28 43.150 -6.894 -6.894 244 HG LEU 28 HG LEU 28 44.312 -8.763 -8.763 245 1HD1 LEU 28 HD13 LEU 28 45.946 -6.436 -6.436 246 2HD1 LEU 28 HD12 LEU 28 46.732 -7.936 -7.936 247 3HD1 LEU 28 HD11 LEU 28 45.556 -7.947 -7.947 248 1HD2 LEU 28 HD21 LEU 28 44.419 -7.636 -7.636 249 2HD2 LEU 28 HD23 LEU 28 45.930 -8.401 -8.401 250 3HD2 LEU 28 HD22 LEU 28 45.746 -6.652 -6.652 251 H GLN 29 HN GLN 29 44.005 -2.847 -2.847 252 HA GLN 29 HA GLN 29 44.725 -3.133 -3.133 253 1HB GLN 29 HB2 GLN 29 42.298 -3.728 -3.728 254 2HB GLN 29 HB1 GLN 29 41.942 -2.148 -2.148 255 1HG GLN 29 HG2 GLN 29 41.786 -1.430 -1.430 256 2HG GLN 29 HG1 GLN 29 43.548 -1.504 -1.504 257 1HE2 GLN 29 HE22 GLN 29 43.229 -3.738 -3.738 258 2HE2 GLN 29 HE21 GLN 29 43.773 -2.218 -2.218 259 H ASP 30 HN ASP 30 45.602 -1.694 -1.694 260 HA ASP 30 HA ASP 30 45.451 1.074 1.074 261 1HB ASP 30 HB2 ASP 30 44.533 0.156 0.156 262 2HB ASP 30 HB1 ASP 30 45.912 1.228 1.228 263 H VAL 31 HN VAL 31 47.408 -1.442 -1.442 264 HA VAL 31 HA VAL 31 49.750 -1.624 -1.624 265 HB VAL 31 HB VAL 31 49.840 1.379 1.379 266 1HG1 VAL 31 HG12 VAL 31 51.775 -0.710 -0.710 267 2HG1 VAL 31 HG11 VAL 31 51.753 0.387 0.387 268 3HG1 VAL 31 HG13 VAL 31 52.051 1.015 1.015 269 1HG2 VAL 31 HG21 VAL 31 48.272 0.801 0.801 270 2HG2 VAL 31 HG23 VAL 31 49.747 1.536 1.536 271 3HG2 VAL 31 HG22 VAL 31 49.516 -0.209 -0.209 272 H HIS 32 HN HIS 32 50.348 -2.638 -2.638 273 HA HIS 32 HA HIS 32 50.800 -0.922 -0.922 274 1HB HIS 32 HB2 HIS 32 48.984 -3.192 -3.192 275 2HB HIS 32 HB1 HIS 32 50.165 -3.443 -3.443 276 HD1 HIS 32 HD1 HIS 32 50.305 -1.493 -1.493 277 HD2 HIS 32 HD2 HIS 32 46.974 -1.363 -1.363 278 HE1 HIS 32 HE1 HIS 32 48.633 0.051 0.051 279 H ASN 33 HN ASN 33 51.213 -4.421 -4.421 280 HA ASN 33 HA ASN 33 54.159 -3.995 -3.995 281 1HB ASN 33 HB2 ASN 33 53.857 -6.553 -6.553 282 2HB ASN 33 HB1 ASN 33 53.766 -5.185 -5.185 283 1HD2 ASN 33 HD22 ASN 33 50.351 -5.683 -5.683 284 2HD2 ASN 33 HD21 ASN 33 51.766 -4.800 -4.800 285 H PHE 34 HN PHE 34 51.744 -6.306 -6.306 286 HA PHE 34 HA PHE 34 53.738 -7.019 -7.019 287 1HB PHE 34 HB2 PHE 34 52.286 -8.676 -8.676 288 2HB PHE 34 HB1 PHE 34 51.329 -8.687 -8.687 289 HD1 PHE 34 HD1 PHE 34 54.694 -9.342 -9.342 290 HD2 PHE 34 HD2 PHE 34 52.137 -9.723 -9.723 291 HE1 PHE 34 HE1 PHE 34 56.335 -10.874 -10.874 292 HE2 PHE 34 HE2 PHE 34 53.779 -11.255 -11.255 293 HZ PHE 34 HZ PHE 34 55.877 -11.831 -11.831 Start of MODEL 9 1 1H SER 1 HT1 SER 1 20.220 11.853 11.853 2 2H SER 1 HT3 SER 1 18.526 11.925 11.925 3 3H SER 1 HT2 SER 1 19.436 13.137 13.137 4 HA SER 1 HA SER 1 18.883 11.907 11.907 5 1HB SER 1 HB2 SER 1 18.862 9.323 9.323 6 2HB SER 1 HB1 SER 1 17.546 10.223 10.223 7 HG SER 1 HG SER 1 19.857 9.794 9.794 8 H VAL 2 HN VAL 2 20.478 11.652 11.652 9 HA VAL 2 HA VAL 2 23.155 10.778 10.778 10 HB VAL 2 HB VAL 2 22.813 12.106 12.106 11 1HG1 VAL 2 HG13 VAL 2 24.928 11.369 11.369 12 2HG1 VAL 2 HG12 VAL 2 24.885 13.132 13.132 13 3HG1 VAL 2 HG11 VAL 2 25.051 12.227 12.227 14 1HG2 VAL 2 HG23 VAL 2 22.049 13.280 13.280 15 2HG2 VAL 2 HG22 VAL 2 21.703 13.843 13.843 16 3HG2 VAL 2 HG21 VAL 2 23.249 14.227 14.227 17 H SER 3 HN SER 3 20.838 9.076 9.076 18 HA SER 3 HA SER 3 21.731 7.988 7.988 19 1HB SER 3 HB2 SER 3 19.809 6.744 6.744 20 2HB SER 3 HB1 SER 3 19.957 6.382 6.382 21 HG SER 3 HG SER 3 19.089 8.324 8.324 22 H GLU 4 HN GLU 4 23.890 7.342 7.342 23 HA GLU 4 HA GLU 4 24.356 5.323 5.323 24 1HB GLU 4 HB2 GLU 4 26.131 6.973 6.973 25 2HB GLU 4 HB1 GLU 4 26.769 5.531 5.531 26 1HG GLU 4 HG2 GLU 4 26.989 6.663 6.663 27 2HG GLU 4 HG1 GLU 4 25.265 7.036 7.036 28 H ILE 5 HN ILE 5 25.720 5.474 5.474 29 HA ILE 5 HA ILE 5 25.178 2.575 2.575 30 HB ILE 5 HB ILE 5 26.804 2.515 2.515 31 1HG1 ILE 5 HG12 ILE 5 25.822 4.479 4.479 32 2HG1 ILE 5 HG11 ILE 5 27.580 4.416 4.416 33 1HG2 ILE 5 HG23 ILE 5 27.375 4.061 4.061 34 2HG2 ILE 5 HG22 ILE 5 28.452 4.502 4.502 35 3HG2 ILE 5 HG21 ILE 5 28.349 2.824 2.824 36 1HD1 ILE 5 HD12 ILE 5 27.226 5.917 5.917 37 2HD1 ILE 5 HD11 ILE 5 25.747 6.345 6.345 38 3HD1 ILE 5 HD13 ILE 5 27.316 6.623 6.623 39 H GLN 6 HN GLN 6 23.105 4.757 4.757 40 HA GLN 6 HA GLN 6 22.356 4.595 4.595 41 1HB GLN 6 HB2 GLN 6 21.432 6.122 6.122 42 2HB GLN 6 HB1 GLN 6 20.223 5.778 5.778 43 1HG GLN 6 HG2 GLN 6 22.884 7.170 7.170 44 2HG GLN 6 HG1 GLN 6 21.285 7.908 7.908 45 1HE2 GLN 6 HE22 GLN 6 22.788 6.067 6.067 46 2HE2 GLN 6 HE21 GLN 6 23.709 6.353 6.353 47 H LEU 7 HN LEU 7 21.202 3.353 3.353 48 HA LEU 7 HA LEU 7 18.886 2.090 2.090 49 1HB LEU 7 HB2 LEU 7 20.313 2.037 2.037 50 2HB LEU 7 HB1 LEU 7 19.495 0.524 0.524 51 HG LEU 7 HG LEU 7 17.991 2.069 2.069 52 1HD1 LEU 7 HD12 LEU 7 17.516 1.015 1.015 53 2HD1 LEU 7 HD11 LEU 7 16.397 2.298 2.298 54 3HD1 LEU 7 HD13 LEU 7 16.537 0.847 0.847 55 1HD2 LEU 7 HD22 LEU 7 19.156 4.127 4.127 56 2HD2 LEU 7 HD21 LEU 7 17.401 4.205 4.205 57 3HD2 LEU 7 HD23 LEU 7 18.136 3.851 3.851 58 1HN NLE 8 HN NLE 8 22.111 1.436 1.436 59 HA NLE 8 HA NLE 8 21.775 -1.454 -1.454 60 1HB NLE 8 HB1 NLE 8 24.126 0.447 0.447 61 2HB NLE 8 HB2 NLE 8 23.924 -0.867 -0.867 62 1HG NLE 8 HG1 NLE 8 25.245 -1.977 -1.977 63 2HG NLE 8 HG2 NLE 8 23.685 -2.270 -2.270 64 1HD NLE 8 HD1 NLE 8 24.127 0.005 0.005 65 2HD NLE 8 HD2 NLE 8 25.806 -0.258 -0.258 66 1HE NLE 8 HE1 NLE 8 24.423 -2.584 -2.584 67 2HE NLE 8 HE2 NLE 8 24.738 -1.226 -1.226 68 3HE NLE 8 HE3 NLE 8 26.073 -2.008 -2.008 69 H HIS 9 HN HIS 9 21.957 1.614 1.614 70 HA HIS 9 HA HIS 9 22.119 0.517 0.517 71 1HB HIS 9 HB2 HIS 9 22.703 2.667 2.667 72 2HB HIS 9 HB1 HIS 9 22.400 3.063 3.063 73 HD1 HIS 9 HD1 HIS 9 21.280 3.878 3.878 74 HD2 HIS 9 HD2 HIS 9 19.456 3.686 3.686 75 HE1 HIS 9 HE1 HIS 9 19.131 5.204 5.204 76 H ASN 10 HN ASN 10 19.667 1.222 1.222 77 HA ASN 10 HA ASN 10 17.474 1.281 1.281 78 1HB ASN 10 HB2 ASN 10 17.676 1.414 1.414 79 2HB ASN 10 HB1 ASN 10 16.116 1.149 1.149 80 1HD2 ASN 10 HD22 ASN 10 17.592 4.871 4.871 81 2HD2 ASN 10 HD21 ASN 10 18.216 3.592 3.592 82 H LEU 11 HN LEU 11 17.915 -0.783 -0.783 83 HA LEU 11 HA LEU 11 16.625 -2.996 -2.996 84 1HB LEU 11 HB2 LEU 11 15.662 -2.411 -2.411 85 2HB LEU 11 HB1 LEU 11 17.221 -2.716 -2.716 86 HG LEU 11 HG LEU 11 16.237 -4.922 -4.922 87 1HD1 LEU 11 HD12 LEU 11 14.690 -3.878 -3.878 88 2HD1 LEU 11 HD11 LEU 11 14.774 -5.618 -5.618 89 3HD1 LEU 11 HD13 LEU 11 14.091 -4.562 -4.562 90 1HD2 LEU 11 HD22 LEU 11 18.034 -4.468 -4.468 91 2HD2 LEU 11 HD21 LEU 11 17.721 -5.991 -5.991 92 3HD2 LEU 11 HD23 LEU 11 16.791 -5.564 -5.564 93 H GLY 12 HN GLY 12 19.707 -1.931 -1.931 94 1HA GLY 12 HA2 GLY 12 20.803 -4.686 -4.686 95 2HA GLY 12 HA1 GLY 12 21.707 -3.199 -3.199 96 1HN ORN 13 HN ORN 13 19.739 -3.131 -3.131 97 HA ORN 13 HA ORN 13 22.089 -2.933 -2.933 98 1HB ORN 13 HB1 ORN 13 19.539 -3.334 -3.334 99 2HB ORN 13 HB2 ORN 13 19.463 -2.052 -2.052 100 1HG ORN 13 HG1 ORN 13 21.274 -0.864 -0.864 101 2HG ORN 13 HG2 ORN 13 21.701 -2.243 -2.243 102 1HD ORN 13 HD1 ORN 13 19.069 -1.828 -1.828 103 2HD ORN 13 HD2 ORN 13 19.633 -0.182 -0.182 104 1HNE ORN 13 HE1 ORN 13 21.098 -0.399 -0.399 105 H HIS 14 HN HIS 14 23.008 -5.073 -5.073 106 HA HIS 14 HA HIS 14 21.537 -7.459 -7.459 107 1HB HIS 14 HB2 HIS 14 24.520 -7.083 -7.083 108 2HB HIS 14 HB1 HIS 14 23.648 -8.615 -8.615 109 HD1 HIS 14 HD1 HIS 14 21.924 -8.998 -8.998 110 HD2 HIS 14 HD2 HIS 14 24.454 -5.716 -5.716 111 HE1 HIS 14 HE1 HIS 14 21.789 -8.320 -8.320 112 H LEU 15 HN LEU 15 24.309 -8.228 -8.228 113 HA LEU 15 HA LEU 15 23.253 -7.666 -7.666 114 1HB LEU 15 HB2 LEU 15 25.532 -8.986 -8.986 115 2HB LEU 15 HB1 LEU 15 24.044 -9.818 -9.818 116 HG LEU 15 HG LEU 15 25.920 -8.931 -8.931 117 1HD1 LEU 15 HD11 LEU 15 26.523 -10.853 -10.853 118 2HD1 LEU 15 HD13 LEU 15 26.548 -11.600 -11.600 119 3HD1 LEU 15 HD12 LEU 15 27.578 -10.209 -10.209 120 1HD2 LEU 15 HD21 LEU 15 23.485 -10.220 -10.220 121 2HD2 LEU 15 HD23 LEU 15 24.640 -10.311 -10.311 122 3HD2 LEU 15 HD22 LEU 15 24.613 -11.573 -11.573 123 H ASN 16 HN ASN 16 24.643 -5.665 -5.665 124 HA ASN 16 HA ASN 16 27.086 -4.890 -4.890 125 1HB ASN 16 HB2 ASN 16 27.032 -2.937 -2.937 126 2HB ASN 16 HB1 ASN 16 26.360 -4.233 -4.233 127 1HD2 ASN 16 HD22 ASN 16 24.122 -1.126 -1.126 128 2HD2 ASN 16 HD21 ASN 16 25.801 -1.276 -1.276 129 H GLU 17 HN GLU 17 23.783 -4.608 -4.608 130 HA GLU 17 HA GLU 17 23.840 -2.140 -2.140 131 1HB GLU 17 HB2 GLU 17 21.958 -4.224 -4.224 132 2HB GLU 17 HB1 GLU 17 21.985 -3.967 -3.967 133 1HG GLU 17 HG2 GLU 17 20.683 -2.164 -2.164 134 2HG GLU 17 HG1 GLU 17 22.057 -1.392 -1.392 135 1HN NLE 18 HN NLE 18 24.441 -5.523 -5.523 136 HA NLE 18 HA NLE 18 25.055 -4.819 -4.819 137 1HB NLE 18 HB1 NLE 18 25.628 -7.542 -7.542 138 2HB NLE 18 HB2 NLE 18 23.941 -7.037 -7.037 139 1HG NLE 18 HG1 NLE 18 24.036 -6.410 -6.410 140 2HG NLE 18 HG2 NLE 18 25.686 -7.033 -7.033 141 1HD NLE 18 HD1 NLE 18 23.399 -8.738 -8.738 142 2HD NLE 18 HD2 NLE 18 23.779 -8.625 -8.625 143 1HE NLE 18 HE1 NLE 18 24.895 -10.495 -10.495 144 2HE NLE 18 HE2 NLE 18 25.814 -9.711 -9.711 145 3HE NLE 18 HE3 NLE 18 26.012 -9.186 -9.186 146 H GLU 19 HN GLU 19 26.724 -3.894 -3.894 147 HA GLU 19 HA GLU 19 29.241 -5.399 -5.399 148 1HB GLU 19 HB2 GLU 19 28.113 -3.734 -3.734 149 2HB GLU 19 HB1 GLU 19 29.629 -3.004 -3.004 150 1HG GLU 19 HG2 GLU 19 30.866 -4.987 -4.987 151 2HG GLU 19 HG1 GLU 19 29.396 -5.944 -5.944 152 H ARG 20 HN ARG 20 27.694 -2.650 -2.650 153 HA ARG 20 HA ARG 20 30.216 -1.334 -1.334 154 1HB ARG 20 HB2 ARG 20 27.442 -0.730 -0.730 155 2HB ARG 20 HB1 ARG 20 28.834 0.351 0.351 156 1HG ARG 20 HG2 ARG 20 28.663 -0.181 -0.181 157 2HG ARG 20 HG1 ARG 20 26.988 -0.553 -0.553 158 1HD ARG 20 HD2 ARG 20 26.644 1.656 1.656 159 2HD ARG 20 HD1 ARG 20 28.362 2.034 2.034 160 HE ARG 20 HE ARG 20 26.424 2.233 2.233 161 1HH1 ARG 20 HH11 ARG 20 29.444 3.187 3.187 162 2HH1 ARG 20 HH12 ARG 20 30.166 2.799 2.799 163 1HH2 ARG 20 HH21 ARG 20 27.453 0.946 0.946 164 2HH2 ARG 20 HH22 ARG 20 29.038 1.529 1.529 165 H VAL 21 HN VAL 21 27.604 -3.171 -3.171 166 HA VAL 21 HA VAL 21 28.667 -2.991 -2.991 167 HB VAL 21 HB VAL 21 26.668 -4.327 -4.327 168 1HG1 VAL 21 HG13 VAL 21 28.469 -6.065 -6.065 169 2HG1 VAL 21 HG12 VAL 21 26.837 -6.521 -6.521 170 3HG1 VAL 21 HG11 VAL 21 27.087 -5.112 -5.112 171 1HG2 VAL 21 HG21 VAL 21 29.027 -6.032 -6.032 172 2HG2 VAL 21 HG23 VAL 21 27.990 -5.057 -5.057 173 3HG2 VAL 21 HG22 VAL 21 27.341 -6.490 -6.490 174 H GLU 22 HN GLU 22 29.953 -4.510 -4.510 175 HA GLU 22 HA GLU 22 32.060 -6.039 -6.039 176 1HB GLU 22 HB2 GLU 22 31.937 -6.747 -6.747 177 2HB GLU 22 HB1 GLU 22 31.204 -5.236 -5.236 178 1HG GLU 22 HG2 GLU 22 33.254 -4.220 -4.220 179 2HG GLU 22 HG1 GLU 22 34.124 -5.221 -5.221 180 H TRP 23 HN TRP 23 32.179 -3.199 -3.199 181 HA TRP 23 HA TRP 23 34.769 -2.389 -2.389 182 1HB TRP 23 HB2 TRP 23 34.578 -0.965 -0.965 183 2HB TRP 23 HB1 TRP 23 33.170 -1.934 -1.934 184 HD1 TRP 23 HD1 TRP 23 31.286 -0.486 -0.486 185 HE1 TRP 23 HE1 TRP 23 30.421 1.891 1.891 186 HE3 TRP 23 HE3 TRP 23 34.508 0.733 0.733 187 HZ2 TRP 23 HZ2 TRP 23 31.077 4.054 4.054 188 HZ3 TRP 23 HZ3 TRP 23 34.439 2.946 2.946 189 HH2 TRP 23 HH2 TRP 23 32.705 4.604 4.604 190 H LEU 24 HN LEU 24 31.587 -0.962 -0.962 191 HA LEU 24 HA LEU 24 32.144 1.099 1.099 192 1HB LEU 24 HB2 LEU 24 30.017 -0.778 -0.778 193 2HB LEU 24 HB1 LEU 24 30.315 -0.561 -0.561 194 HG LEU 24 HG LEU 24 29.922 1.787 1.787 195 1HD1 LEU 24 HD11 LEU 24 30.598 1.307 1.307 196 2HD1 LEU 24 HD13 LEU 24 29.348 2.518 2.518 197 3HD1 LEU 24 HD12 LEU 24 30.937 2.709 2.709 198 1HD2 LEU 24 HD22 LEU 24 27.919 0.211 0.211 199 2HD2 LEU 24 HD21 LEU 24 27.681 1.887 1.887 200 3HD2 LEU 24 HD23 LEU 24 27.988 0.643 0.643 201 H ARG 25 HN ARG 25 32.374 -2.350 -2.350 202 HA ARG 25 HA ARG 25 32.968 -2.149 -2.149 203 1HB ARG 25 HB2 ARG 25 32.828 -4.334 -4.334 204 2HB ARG 25 HB1 ARG 25 34.119 -3.985 -3.985 205 1HG ARG 25 HG2 ARG 25 35.763 -4.393 -4.393 206 2HG ARG 25 HG1 ARG 25 34.869 -3.626 -3.626 207 1HD ARG 25 HD2 ARG 25 35.217 -6.147 -6.147 208 2HD ARG 25 HD1 ARG 25 33.555 -5.582 -5.582 209 HE ARG 25 HE ARG 25 34.452 -6.497 -6.497 210 1HH1 ARG 25 HH21 ARG 25 31.921 -6.623 -6.623 211 2HH1 ARG 25 HH22 ARG 25 31.196 -7.964 -7.964 212 1HH2 ARG 25 HH11 ARG 25 33.833 -8.369 -8.369 213 2HH2 ARG 25 HH12 ARG 25 32.280 -8.955 -8.955 214 H LYS 26 HN LYS 26 35.329 -1.968 -1.968 215 HA LYS 26 HA LYS 26 37.492 -1.177 -1.177 216 1HB LYS 26 HB2 LYS 26 38.858 -1.366 -1.366 217 2HB LYS 26 HB1 LYS 26 37.533 -2.437 -2.437 218 1HG LYS 26 HG2 LYS 26 36.498 -0.237 -0.237 219 2HG LYS 26 HG1 LYS 26 38.174 0.312 0.312 220 1HD LYS 26 HD2 LYS 26 38.566 -2.115 -2.115 221 2HD LYS 26 HD1 LYS 26 36.902 -1.864 -1.864 222 1HE LYS 26 HE2 LYS 26 37.509 -0.295 -0.295 223 2HE LYS 26 HE1 LYS 26 38.577 0.511 0.511 224 1HZ LYS 26 HZ2 LYS 26 40.035 -1.590 -1.590 225 2HZ LYS 26 HZ1 LYS 26 39.162 -1.677 -1.677 226 3HZ LYS 26 HZ3 LYS 26 40.074 -0.293 -0.293 227 H LYS 27 HN LYS 27 35.190 0.636 0.636 228 HA LYS 27 HA LYS 27 36.258 3.074 3.074 229 1HB LYS 27 HB2 LYS 27 33.842 2.442 2.442 230 2HB LYS 27 HB1 LYS 27 33.584 2.678 2.678 231 1HG LYS 27 HG2 LYS 27 33.078 4.652 4.652 232 2HG LYS 27 HG1 LYS 27 33.896 4.991 4.991 233 1HD LYS 27 HD2 LYS 27 36.065 4.997 4.997 234 2HD LYS 27 HD1 LYS 27 35.313 4.523 4.523 235 1HE LYS 27 HE2 LYS 27 34.695 7.081 7.081 236 2HE LYS 27 HE1 LYS 27 35.767 6.971 6.971 237 1HZ LYS 27 HZ1 LYS 27 33.905 6.082 6.082 238 2HZ LYS 27 HZ3 LYS 27 32.883 6.271 6.271 239 3HZ LYS 27 HZ2 LYS 27 33.571 7.636 7.636 240 H LEU 28 HN LEU 28 35.706 1.582 1.582 241 HA LEU 28 HA LEU 28 37.075 3.893 3.893 242 1HB LEU 28 HB2 LEU 28 35.429 3.798 3.798 243 2HB LEU 28 HB1 LEU 28 34.733 4.378 4.378 244 HG LEU 28 HG LEU 28 34.263 1.757 1.757 245 1HD1 LEU 28 HD13 LEU 28 35.325 1.180 1.180 246 2HD1 LEU 28 HD12 LEU 28 34.139 2.188 2.188 247 3HD1 LEU 28 HD11 LEU 28 33.617 0.742 0.742 248 1HD2 LEU 28 HD22 LEU 28 32.784 4.066 4.066 249 2HD2 LEU 28 HD21 LEU 28 32.220 2.707 2.707 250 3HD2 LEU 28 HD23 LEU 28 32.162 2.616 2.616 251 H GLN 29 HN GLN 29 37.393 0.833 0.833 252 HA GLN 29 HA GLN 29 38.240 0.060 0.060 253 1HB GLN 29 HB2 GLN 29 36.574 -1.309 -1.309 254 2HB GLN 29 HB1 GLN 29 38.109 -2.179 -2.179 255 1HG GLN 29 HG2 GLN 29 38.007 -2.089 -2.089 256 2HG GLN 29 HG1 GLN 29 36.337 -1.550 -1.550 257 1HE2 GLN 29 HE22 GLN 29 37.300 -5.404 -5.404 258 2HE2 GLN 29 HE21 GLN 29 38.521 -4.226 -4.226 259 H ASP 30 HN ASP 30 39.346 0.918 0.918 260 HA ASP 30 HA ASP 30 41.836 -0.679 -0.679 261 1HB ASP 30 HB2 ASP 30 40.473 0.836 0.836 262 2HB ASP 30 HB1 ASP 30 42.236 0.791 0.791 263 H VAL 31 HN VAL 31 40.786 2.724 2.724 264 HA VAL 31 HA VAL 31 42.008 4.698 4.698 265 HB VAL 31 HB VAL 31 42.796 4.774 4.774 266 1HG1 VAL 31 HG12 VAL 31 40.309 3.325 3.325 267 2HG1 VAL 31 HG11 VAL 31 40.813 3.193 3.193 268 3HG1 VAL 31 HG13 VAL 31 40.527 4.780 4.780 269 1HG2 VAL 31 HG23 VAL 31 44.072 2.557 2.557 270 2HG2 VAL 31 HG22 VAL 31 43.289 2.833 2.833 271 3HG2 VAL 31 HG21 VAL 31 42.542 1.761 1.761 272 H HIS 32 HN HIS 32 43.445 2.683 2.683 273 HA HIS 32 HA HIS 32 46.223 2.743 2.743 274 1HB HIS 32 HB2 HIS 32 44.756 1.706 1.706 275 2HB HIS 32 HB1 HIS 32 46.490 1.994 1.994 276 HD1 HIS 32 HD1 HIS 32 47.701 1.067 1.067 277 HD2 HIS 32 HD2 HIS 32 44.429 -0.933 -0.933 278 HE1 HIS 32 HE1 HIS 32 47.717 -1.264 -1.264 279 H ASN 33 HN ASN 33 44.730 4.014 4.014 280 HA ASN 33 HA ASN 33 46.800 5.741 5.741 281 1HB ASN 33 HB2 ASN 33 44.704 5.276 5.276 282 2HB ASN 33 HB1 ASN 33 43.850 6.392 6.392 283 1HD2 ASN 33 HD22 ASN 33 45.034 8.352 8.352 284 2HD2 ASN 33 HD21 ASN 33 43.977 7.044 7.044 285 H PHE 34 HN PHE 34 43.933 6.645 6.645 286 HA PHE 34 HA PHE 34 45.519 8.274 8.274 287 1HB PHE 34 HB2 PHE 34 44.380 9.509 9.509 288 2HB PHE 34 HB1 PHE 34 43.891 10.309 10.309 289 HD1 PHE 34 HD1 PHE 34 45.818 10.730 10.730 290 HD2 PHE 34 HD2 PHE 34 46.450 10.043 10.043 291 HE1 PHE 34 HE1 PHE 34 48.049 11.802 11.802 292 HE2 PHE 34 HE2 PHE 34 48.681 11.115 11.115 293 HZ PHE 34 HZ PHE 34 49.480 11.995 11.995 Start of MODEL 10 1 1H SER 1 HT2 SER 1 14.598 2.437 2.437 2 2H SER 1 HT1 SER 1 14.079 0.821 0.821 3 3H SER 1 HT3 SER 1 14.770 1.564 1.564 4 HA SER 1 HA SER 1 16.395 0.123 0.123 5 1HB SER 1 HB2 SER 1 17.082 0.380 0.380 6 2HB SER 1 HB1 SER 1 15.336 0.147 0.147 7 HG SER 1 HG SER 1 15.034 2.222 2.222 8 H VAL 2 HN VAL 2 15.892 3.078 3.078 9 HA VAL 2 HA VAL 2 18.464 4.308 4.308 10 HB VAL 2 HB VAL 2 16.921 5.590 5.590 11 1HG1 VAL 2 HG12 VAL 2 18.502 6.256 6.256 12 2HG1 VAL 2 HG11 VAL 2 17.074 7.275 7.275 13 3HG1 VAL 2 HG13 VAL 2 18.260 7.180 7.180 14 1HG2 VAL 2 HG23 VAL 2 15.655 4.903 4.903 15 2HG2 VAL 2 HG22 VAL 2 14.948 4.820 4.820 16 3HG2 VAL 2 HG21 VAL 2 15.213 6.386 6.386 17 H SER 3 HN SER 3 19.567 5.414 5.414 18 HA SER 3 HA SER 3 20.305 3.122 3.122 19 1HB SER 3 HB2 SER 3 21.610 5.525 5.525 20 2HB SER 3 HB1 SER 3 21.692 5.442 5.442 21 HG SER 3 HG SER 3 22.895 3.690 3.690 22 H GLU 4 HN GLU 4 17.763 4.887 4.887 23 HA GLU 4 HA GLU 4 17.978 5.936 5.936 24 1HB GLU 4 HB2 GLU 4 15.537 5.796 5.796 25 2HB GLU 4 HB1 GLU 4 15.737 6.792 6.792 26 1HG GLU 4 HG2 GLU 4 17.873 7.194 7.194 27 2HG GLU 4 HG1 GLU 4 16.276 7.604 7.604 28 H ILE 5 HN ILE 5 16.205 3.433 3.433 29 HA ILE 5 HA ILE 5 14.988 2.330 2.330 30 HB ILE 5 HB ILE 5 14.225 2.191 2.191 31 1HG1 ILE 5 HG12 ILE 5 13.881 -0.459 -0.459 32 2HG1 ILE 5 HG11 ILE 5 13.477 0.913 0.913 33 1HG2 ILE 5 HG22 ILE 5 16.490 0.966 0.966 34 2HG2 ILE 5 HG21 ILE 5 15.649 -0.452 -0.452 35 3HG2 ILE 5 HG23 ILE 5 15.015 0.399 0.399 36 1HD1 ILE 5 HD13 ILE 5 12.229 1.765 1.765 37 2HD1 ILE 5 HD12 ILE 5 12.226 0.049 0.049 38 3HD1 ILE 5 HD11 ILE 5 11.454 0.605 0.605 39 H GLN 6 HN GLN 6 15.480 -0.433 -0.433 40 HA GLN 6 HA GLN 6 17.113 -2.108 -2.108 41 1HB GLN 6 HB2 GLN 6 18.476 -0.533 -0.533 42 2HB GLN 6 HB1 GLN 6 19.317 -0.066 -0.066 43 1HG GLN 6 HG2 GLN 6 20.614 -1.887 -1.887 44 2HG GLN 6 HG1 GLN 6 19.236 -2.814 -2.814 45 1HE2 GLN 6 HE22 GLN 6 19.839 -2.603 -2.603 46 2HE2 GLN 6 HE21 GLN 6 20.437 -1.358 -1.358 47 H LEU 7 HN LEU 7 18.664 0.805 0.805 48 HA LEU 7 HA LEU 7 19.149 -0.569 -0.569 49 1HB LEU 7 HB2 LEU 7 19.896 1.898 1.898 50 2HB LEU 7 HB1 LEU 7 18.994 2.301 2.301 51 HG LEU 7 HG LEU 7 21.353 2.018 2.018 52 1HD1 LEU 7 HD13 LEU 7 19.497 1.136 1.136 53 2HD1 LEU 7 HD12 LEU 7 19.895 -0.470 -0.470 54 3HD1 LEU 7 HD11 LEU 7 21.104 0.462 0.462 55 1HD2 LEU 7 HD21 LEU 7 20.966 -0.558 -0.558 56 2HD2 LEU 7 HD23 LEU 7 22.259 0.633 0.633 57 3HD2 LEU 7 HD22 LEU 7 22.212 -0.443 -0.443 58 1HN NLE 8 HN NLE 8 16.428 0.853 0.853 59 HA NLE 8 HA NLE 8 15.083 1.337 1.337 60 1HB NLE 8 HB1 NLE 8 14.098 1.559 1.559 61 2HB NLE 8 HB2 NLE 8 14.618 2.895 2.895 62 1HG NLE 8 HG1 NLE 8 12.665 1.419 1.419 63 2HG NLE 8 HG2 NLE 8 12.023 1.671 1.671 64 1HD NLE 8 HD1 NLE 8 12.230 4.034 4.034 65 2HD NLE 8 HD2 NLE 8 13.283 3.914 3.914 66 1HE NLE 8 HE1 NLE 8 11.141 2.627 2.627 67 2HE NLE 8 HE2 NLE 8 10.316 3.656 3.656 68 3HE NLE 8 HE3 NLE 8 11.301 4.380 4.380 69 H HIS 9 HN HIS 9 15.454 -1.097 -1.097 70 HA HIS 9 HA HIS 9 13.024 -2.564 -2.564 71 1HB HIS 9 HB2 HIS 9 13.737 -3.783 -3.783 72 2HB HIS 9 HB1 HIS 9 15.087 -2.666 -2.666 73 HD1 HIS 9 HD1 HIS 9 14.480 -6.146 -6.146 74 HD2 HIS 9 HD2 HIS 9 17.265 -3.663 -3.663 75 HE1 HIS 9 HE1 HIS 9 16.377 -7.641 -7.641 76 H ASN 10 HN ASN 10 16.236 -2.512 -2.512 77 HA ASN 10 HA ASN 10 16.157 -4.966 -4.966 78 1HB ASN 10 HB2 ASN 10 17.412 -2.308 -2.308 79 2HB ASN 10 HB1 ASN 10 17.720 -3.823 -3.823 80 1HD2 ASN 10 HD22 ASN 10 19.482 -3.131 -3.131 81 2HD2 ASN 10 HD21 ASN 10 18.350 -2.037 -2.037 82 H LEU 11 HN LEU 11 15.529 -1.745 -1.745 83 HA LEU 11 HA LEU 11 12.995 -2.333 -2.333 84 1HB LEU 11 HB2 LEU 11 14.258 -4.076 -4.076 85 2HB LEU 11 HB1 LEU 11 15.278 -2.810 -2.810 86 HG LEU 11 HG LEU 11 13.451 -1.834 -1.834 87 1HD1 LEU 11 HD13 LEU 11 11.707 -3.661 -3.661 88 2HD1 LEU 11 HD12 LEU 11 11.115 -2.729 -2.729 89 3HD1 LEU 11 HD11 LEU 11 11.749 -1.899 -1.899 90 1HD2 LEU 11 HD22 LEU 11 13.145 -4.851 -4.851 91 2HD2 LEU 11 HD21 LEU 11 14.324 -3.909 -3.909 92 3HD2 LEU 11 HD23 LEU 11 12.602 -3.725 -3.725 93 H GLY 12 HN GLY 12 14.020 -0.079 -0.079 94 1HA GLY 12 HA2 GLY 12 13.702 2.237 2.237 95 2HA GLY 12 HA1 GLY 12 13.867 1.838 1.838 96 1HN ORN 13 HN ORN 13 16.326 0.286 0.286 97 HA ORN 13 HA ORN 13 18.302 1.994 1.994 98 1HB ORN 13 HB1 ORN 13 18.261 1.978 1.978 99 2HB ORN 13 HB2 ORN 13 17.694 3.323 3.323 100 1HG ORN 13 HG1 ORN 13 19.855 3.764 3.764 101 2HG ORN 13 HG2 ORN 13 20.459 2.174 2.174 102 1HD ORN 13 HD1 ORN 13 19.539 3.378 3.378 103 2HD ORN 13 HD2 ORN 13 20.434 4.633 4.633 104 1HNE ORN 13 HE1 ORN 13 22.005 2.289 2.289 105 H HIS 14 HN HIS 14 19.607 0.738 0.738 106 HA HIS 14 HA HIS 14 19.789 -2.018 -2.018 107 1HB HIS 14 HB2 HIS 14 21.021 -0.759 -0.759 108 2HB HIS 14 HB1 HIS 14 22.364 -0.857 -0.857 109 HD1 HIS 14 HD1 HIS 14 20.332 -3.696 -3.696 110 HD2 HIS 14 HD2 HIS 14 23.043 -2.821 -2.821 111 HE1 HIS 14 HE1 HIS 14 21.011 -5.910 -5.910 112 H LEU 15 HN LEU 15 20.995 -2.972 -2.972 113 HA LEU 15 HA LEU 15 21.872 -1.181 -1.181 114 1HB LEU 15 HB2 LEU 15 20.635 -3.376 -3.376 115 2HB LEU 15 HB1 LEU 15 22.123 -4.198 -4.198 116 HG LEU 15 HG LEU 15 21.537 -3.682 -3.682 117 1HD1 LEU 15 HD11 LEU 15 23.841 -4.330 -4.330 118 2HD1 LEU 15 HD13 LEU 15 24.344 -3.068 -3.068 119 3HD1 LEU 15 HD12 LEU 15 23.591 -4.543 -4.543 120 1HD2 LEU 15 HD22 LEU 15 21.420 -1.182 -1.182 121 2HD2 LEU 15 HD21 LEU 15 22.449 -1.632 -1.632 122 3HD2 LEU 15 HD23 LEU 15 23.171 -1.243 -1.243 123 H ASN 16 HN ASN 16 23.346 -1.885 -1.885 124 HA ASN 16 HA ASN 16 25.986 -2.664 -2.664 125 1HB ASN 16 HB2 ASN 16 24.685 -2.531 -2.531 126 2HB ASN 16 HB1 ASN 16 26.256 -1.731 -1.731 127 1HD2 ASN 16 HD22 ASN 16 26.485 -5.546 -5.546 128 2HD2 ASN 16 HD21 ASN 16 25.378 -4.440 -4.440 129 H GLU 17 HN GLU 17 24.199 0.206 0.206 130 HA GLU 17 HA GLU 17 26.381 2.017 2.017 131 1HB GLU 17 HB2 GLU 17 24.806 3.779 3.779 132 2HB GLU 17 HB1 GLU 17 23.991 2.599 2.599 133 1HG GLU 17 HG2 GLU 17 23.260 1.435 1.435 134 2HG GLU 17 HG1 GLU 17 23.804 2.884 2.884 135 1HN NLE 18 HN NLE 18 24.759 0.987 0.987 136 HA NLE 18 HA NLE 18 26.730 2.506 2.506 137 1HB NLE 18 HB1 NLE 18 24.980 0.721 0.721 138 2HB NLE 18 HB2 NLE 18 24.067 1.764 1.764 139 1HG NLE 18 HG1 NLE 18 24.469 2.761 2.761 140 2HG NLE 18 HG2 NLE 18 25.076 3.746 3.746 141 1HD NLE 18 HD1 NLE 18 27.046 3.751 3.751 142 2HD NLE 18 HD2 NLE 18 27.221 2.083 2.083 143 1HE NLE 18 HE1 NLE 18 25.852 1.442 1.442 144 2HE NLE 18 HE2 NLE 18 26.150 3.088 3.088 145 3HE NLE 18 HE3 NLE 18 27.504 1.994 1.994 146 H GLU 19 HN GLU 19 27.300 0.032 0.032 147 HA GLU 19 HA GLU 19 28.234 -1.830 -1.830 148 1HB GLU 19 HB2 GLU 19 27.035 -2.437 -2.437 149 2HB GLU 19 HB1 GLU 19 28.695 -2.371 -2.371 150 1HG GLU 19 HG2 GLU 19 27.949 -3.935 -3.935 151 2HG GLU 19 HG1 GLU 19 27.875 -4.648 -4.648 152 H ARG 20 HN ARG 20 29.415 0.388 0.388 153 HA ARG 20 HA ARG 20 32.227 -0.403 -0.403 154 1HB ARG 20 HB2 ARG 20 31.297 1.907 1.907 155 2HB ARG 20 HB1 ARG 20 32.794 0.984 0.984 156 1HG ARG 20 HG2 ARG 20 31.768 -0.818 -0.818 157 2HG ARG 20 HG1 ARG 20 30.200 -0.479 -0.479 158 1HD ARG 20 HD2 ARG 20 29.579 0.612 0.612 159 2HD ARG 20 HD1 ARG 20 30.887 1.768 1.768 160 HE ARG 20 HE ARG 20 31.325 -0.793 -0.793 161 1HH1 ARG 20 HH11 ARG 20 30.626 2.374 2.374 162 2HH1 ARG 20 HH12 ARG 20 32.057 2.714 2.714 163 1HH2 ARG 20 HH21 ARG 20 33.619 -0.268 -0.268 164 2HH2 ARG 20 HH22 ARG 20 33.752 1.217 1.217 165 H VAL 21 HN VAL 21 30.374 2.725 2.725 166 HA VAL 21 HA VAL 21 32.334 4.158 4.158 167 HB VAL 21 HB VAL 21 30.522 5.433 5.433 168 1HG1 VAL 21 HG12 VAL 21 29.766 4.463 4.463 169 2HG1 VAL 21 HG11 VAL 21 29.117 5.909 5.909 170 3HG1 VAL 21 HG13 VAL 21 30.833 5.815 5.815 171 1HG2 VAL 21 HG23 VAL 21 28.795 3.078 3.078 172 2HG2 VAL 21 HG22 VAL 21 29.176 3.575 3.575 173 3HG2 VAL 21 HG21 VAL 21 28.167 4.602 4.602 174 H GLU 22 HN GLU 22 30.402 1.458 1.458 175 HA GLU 22 HA GLU 22 30.900 1.469 1.469 176 1HB GLU 22 HB2 GLU 22 29.293 -0.141 -0.141 177 2HB GLU 22 HB1 GLU 22 29.950 -0.444 -0.444 178 1HG GLU 22 HG2 GLU 22 31.407 -2.076 -2.076 179 2HG GLU 22 HG1 GLU 22 31.621 -1.329 -1.329 180 H TRP 23 HN TRP 23 32.137 -0.736 -0.736 181 HA TRP 23 HA TRP 23 34.385 -1.562 -1.562 182 1HB TRP 23 HB2 TRP 23 34.722 -2.954 -2.954 183 2HB TRP 23 HB1 TRP 23 33.105 -2.431 -2.431 184 HD1 TRP 23 HD1 TRP 23 32.932 -2.077 -2.077 185 HE1 TRP 23 HE1 TRP 23 34.452 -1.157 -1.157 186 HE3 TRP 23 HE3 TRP 23 36.954 -0.909 -0.909 187 HZ2 TRP 23 HZ2 TRP 23 37.107 -0.070 -0.070 188 HZ3 TRP 23 HZ3 TRP 23 39.021 0.049 0.049 189 HH2 TRP 23 HH2 TRP 23 39.088 0.482 0.482 190 H LEU 24 HN LEU 24 34.300 0.655 0.655 191 HA LEU 24 HA LEU 24 36.857 1.582 1.582 192 1HB LEU 24 HB2 LEU 24 34.202 2.753 2.753 193 2HB LEU 24 HB1 LEU 24 35.473 3.930 3.930 194 HG LEU 24 HG LEU 24 36.780 2.295 2.295 195 1HD1 LEU 24 HD12 LEU 24 34.500 0.995 0.995 196 2HD1 LEU 24 HD11 LEU 24 34.014 2.293 2.293 197 3HD1 LEU 24 HD13 LEU 24 35.391 1.271 1.271 198 1HD2 LEU 24 HD23 LEU 24 35.208 4.764 4.764 199 2HD2 LEU 24 HD22 LEU 24 36.833 4.407 4.407 200 3HD2 LEU 24 HD21 LEU 24 35.428 3.922 3.922 201 H ARG 25 HN ARG 25 34.572 2.208 2.208 202 HA ARG 25 HA ARG 25 35.904 4.373 4.373 203 1HB ARG 25 HB2 ARG 25 33.756 3.713 3.713 204 2HB ARG 25 HB1 ARG 25 34.317 2.071 2.071 205 1HG ARG 25 HG2 ARG 25 35.898 4.182 4.182 206 2HG ARG 25 HG1 ARG 25 34.236 4.028 4.028 207 1HD ARG 25 HD2 ARG 25 34.658 2.044 2.044 208 2HD ARG 25 HD1 ARG 25 35.551 1.437 1.437 209 HE ARG 25 HE ARG 25 37.430 3.027 3.027 210 1HH1 ARG 25 HH11 ARG 25 37.159 3.837 3.837 211 2HH1 ARG 25 HH12 ARG 25 37.252 2.488 2.488 212 1HH2 ARG 25 HH21 ARG 25 36.665 0.127 0.127 213 2HH2 ARG 25 HH22 ARG 25 36.973 0.386 0.386 214 H LYS 26 HN LYS 26 36.291 0.871 0.871 215 HA LYS 26 HA LYS 26 38.438 1.088 1.088 216 1HB LYS 26 HB2 LYS 26 38.665 -1.225 -1.225 217 2HB LYS 26 HB1 LYS 26 37.014 -0.988 -0.988 218 1HG LYS 26 HG2 LYS 26 38.068 -0.739 -0.739 219 2HG LYS 26 HG1 LYS 26 39.509 -1.457 -1.457 220 1HD LYS 26 HD2 LYS 26 36.737 -2.683 -2.683 221 2HD LYS 26 HD1 LYS 26 38.149 -3.220 -3.220 222 1HE LYS 26 HE2 LYS 26 39.245 -3.372 -3.372 223 2HE LYS 26 HE1 LYS 26 37.564 -3.503 -3.503 224 1HZ LYS 26 HZ3 LYS 26 38.241 -5.135 -5.135 225 2HZ LYS 26 HZ2 LYS 26 39.065 -5.561 -5.561 226 3HZ LYS 26 HZ1 LYS 26 37.366 -5.533 -5.533 227 H LYS 27 HN LYS 27 38.353 1.477 1.477 228 HA LYS 27 HA LYS 27 41.043 0.940 0.940 229 1HB LYS 27 HB2 LYS 27 38.891 1.821 1.821 230 2HB LYS 27 HB1 LYS 27 39.794 3.330 3.330 231 1HG LYS 27 HG2 LYS 27 41.611 1.197 1.197 232 2HG LYS 27 HG1 LYS 27 40.272 1.193 1.193 233 1HD LYS 27 HD2 LYS 27 40.627 3.708 3.708 234 2HD LYS 27 HD1 LYS 27 42.137 3.481 3.481 235 1HE LYS 27 HE2 LYS 27 42.082 1.481 1.481 236 2HE LYS 27 HE1 LYS 27 41.590 2.981 2.981 237 1HZ LYS 27 HZ1 LYS 27 44.009 2.641 2.641 238 2HZ LYS 27 HZ3 LYS 27 43.998 2.700 2.700 239 3HZ LYS 27 HZ2 LYS 27 43.540 4.067 4.067 240 H LEU 28 HN LEU 28 39.600 3.794 3.794 241 HA LEU 28 HA LEU 28 42.183 5.220 5.220 242 1HB LEU 28 HB2 LEU 28 39.379 5.887 5.887 243 2HB LEU 28 HB1 LEU 28 40.710 6.841 6.841 244 HG LEU 28 HG LEU 28 39.683 7.720 7.720 245 1HD1 LEU 28 HD12 LEU 28 42.431 7.446 7.446 246 2HD1 LEU 28 HD11 LEU 28 42.341 7.438 7.438 247 3HD1 LEU 28 HD13 LEU 28 41.663 8.787 8.787 248 1HD2 LEU 28 HD22 LEU 28 41.152 5.301 5.301 249 2HD2 LEU 28 HD21 LEU 28 39.404 5.529 5.529 250 3HD2 LEU 28 HD23 LEU 28 40.432 6.586 6.586 251 H GLN 29 HN GLN 29 39.981 3.791 3.791 252 HA GLN 29 HA GLN 29 41.956 4.297 4.297 253 1HB GLN 29 HB2 GLN 29 39.149 3.903 3.903 254 2HB GLN 29 HB1 GLN 29 39.819 2.559 2.559 255 1HG GLN 29 HG2 GLN 29 40.876 5.292 5.292 256 2HG GLN 29 HG1 GLN 29 39.254 4.905 4.905 257 1HE2 GLN 29 HE22 GLN 29 40.392 2.502 2.502 258 2HE2 GLN 29 HE21 GLN 29 39.050 3.018 3.018 259 H ASP 30 HN ASP 30 42.549 2.420 2.420 260 HA ASP 30 HA ASP 30 42.500 -0.256 -0.256 261 1HB ASP 30 HB2 ASP 30 42.583 0.420 0.420 262 2HB ASP 30 HB1 ASP 30 44.317 0.590 0.590 263 H VAL 31 HN VAL 31 45.010 2.218 2.218 264 HA VAL 31 HA VAL 31 47.008 2.612 2.612 265 HB VAL 31 HB VAL 31 46.178 0.407 0.407 266 1HG1 VAL 31 HG13 VAL 31 48.489 1.475 1.475 267 2HG1 VAL 31 HG12 VAL 31 47.683 2.983 2.983 268 3HG1 VAL 31 HG11 VAL 31 47.554 1.579 1.579 269 1HG2 VAL 31 HG22 VAL 31 44.909 2.999 2.999 270 2HG2 VAL 31 HG21 VAL 31 44.319 1.632 1.632 271 3HG2 VAL 31 HG23 VAL 31 45.410 2.806 2.806 272 H HIS 32 HN HIS 32 48.980 1.867 1.867 273 HA HIS 32 HA HIS 32 49.381 -0.432 -0.432 274 1HB HIS 32 HB2 HIS 32 51.754 -0.192 -0.192 275 2HB HIS 32 HB1 HIS 32 51.054 1.423 1.423 276 HD1 HIS 32 HD1 HIS 32 52.977 -0.772 -0.772 277 HD2 HIS 32 HD2 HIS 32 50.547 2.581 2.581 278 HE1 HIS 32 HE1 HIS 32 53.473 0.146 0.146 279 H ASN 33 HN ASN 33 49.795 -0.074 -0.074 280 HA ASN 33 HA ASN 33 50.183 -1.750 -1.750 281 1HB ASN 33 HB2 ASN 33 47.722 -1.610 -1.610 282 2HB ASN 33 HB1 ASN 33 47.806 -2.873 -2.873 283 1HD2 ASN 33 HD22 ASN 33 47.431 -4.055 -4.055 284 2HD2 ASN 33 HD21 ASN 33 46.923 -2.561 -2.561 285 H PHE 34 HN PHE 34 52.207 -2.660 -2.660 286 HA PHE 34 HA PHE 34 53.588 -4.378 -4.378 287 1HB PHE 34 HB2 PHE 34 52.189 -5.575 -5.575 288 2HB PHE 34 HB1 PHE 34 51.101 -6.058 -6.058 289 HD1 PHE 34 HD1 PHE 34 54.744 -6.104 -6.104 290 HD2 PHE 34 HD2 PHE 34 51.507 -8.049 -8.049 291 HE1 PHE 34 HE1 PHE 34 56.232 -8.014 -8.014 292 HE2 PHE 34 HE2 PHE 34 52.995 -9.958 -9.958 293 HZ PHE 34 HZ PHE 34 55.357 -9.941 -9.941
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