NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
4791 | 1fsd | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H GLN 1 3HT GLN 1 -12.198 0.890 0.890 2 2H GLN 1 2HT GLN 1 -12.328 1.066 1.066 3 3H GLN 1 1HT GLN 1 -13.616 0.405 0.405 4 HA GLN 1 HA GLN 1 -14.067 2.493 2.493 5 1HB GLN 1 2HB GLN 1 -14.518 1.802 1.802 6 2HB GLN 1 1HB GLN 1 -13.619 3.298 3.298 7 1HG GLN 1 2HG GLN 1 -15.989 3.082 3.082 8 2HG GLN 1 1HG GLN 1 -16.128 3.596 3.596 9 1HE2 GLN 1 2HE2 GLN 1 -15.568 6.562 6.562 10 2HE2 GLN 1 1HE2 GLN 1 -16.643 5.251 5.251 11 H GLN 2 H GLN 2 -11.398 2.873 2.873 12 HA GLN 2 HA GLN 2 -10.611 5.494 5.494 13 1HB GLN 2 2HB GLN 2 -9.243 3.239 3.239 14 2HB GLN 2 1HB GLN 2 -8.476 4.808 4.808 15 1HG GLN 2 2HG GLN 2 -9.541 5.476 5.476 16 2HG GLN 2 1HG GLN 2 -11.020 5.473 5.473 17 1HE2 GLN 2 2HE2 GLN 2 -12.409 2.891 2.891 18 2HE2 GLN 2 1HE2 GLN 2 -12.648 4.269 4.269 19 H TYR 3 H TYR 3 -8.416 2.693 2.693 20 HA TYR 3 HA TYR 3 -7.809 3.567 3.567 21 1HB TYR 3 2HB TYR 3 -6.135 2.606 2.606 22 2HB TYR 3 1HB TYR 3 -5.551 2.422 2.422 23 HD1 TYR 3 2HD TYR 3 -7.207 4.993 4.993 24 HD2 TYR 3 1HD TYR 3 -4.306 4.179 4.179 25 HE1 TYR 3 2HE TYR 3 -6.596 7.398 7.398 26 HE2 TYR 3 1HE TYR 3 -3.698 6.577 6.577 27 HH TYR 3 HH TYR 3 -5.247 8.891 8.891 28 H THR 4 H THR 4 -8.543 2.119 2.119 29 HA THR 4 HA THR 4 -9.330 -0.586 -0.586 30 HB THR 4 HB THR 4 -8.870 0.547 0.547 31 HG1 THR 4 1HG THR 4 -10.672 1.718 1.718 32 1HG2 THR 4 3HG2 THR 4 -9.763 -1.886 -1.886 33 2HG2 THR 4 2HG2 THR 4 -11.288 -1.001 -1.001 34 3HG2 THR 4 1HG2 THR 4 -10.343 -1.060 -1.060 35 H ALA 5 H ALA 5 -6.275 0.707 0.707 36 HA ALA 5 HA ALA 5 -5.033 -1.206 -1.206 37 1HB ALA 5 2HB ALA 5 -4.318 1.098 1.098 38 2HB ALA 5 1HB ALA 5 -3.529 -0.038 -0.038 39 3HB ALA 5 3HB ALA 5 -3.128 -0.045 -0.045 40 H LYS 6 H LYS 6 -6.069 -3.249 -3.249 41 HA LYS 6 HA LYS 6 -5.360 -4.217 -4.217 42 1HB LYS 6 2HB LYS 6 -6.477 -6.268 -6.268 43 2HB LYS 6 1HB LYS 6 -7.435 -4.841 -4.841 44 1HG LYS 6 2HG LYS 6 -5.820 -5.046 -5.046 45 2HG LYS 6 1HG LYS 6 -6.068 -6.740 -6.740 46 1HD LYS 6 2HD LYS 6 -8.307 -4.717 -4.717 47 2HD LYS 6 1HD LYS 6 -7.813 -5.841 -5.841 48 1HE LYS 6 2HE LYS 6 -8.482 -6.900 -6.900 49 2HE LYS 6 1HE LYS 6 -9.780 -6.541 -6.541 50 1HZ LYS 6 1HZ LYS 6 -7.381 -8.188 -8.188 51 2HZ LYS 6 3HZ LYS 6 -8.910 -8.822 -8.822 52 3HZ LYS 6 2HZ LYS 6 -8.693 -7.894 -7.894 53 H ILE 7 H ILE 7 -2.963 -3.583 -3.583 54 HA ILE 7 HA ILE 7 -1.432 -5.120 -5.120 55 HB ILE 7 HB ILE 7 -0.558 -3.164 -3.164 56 1HG1 ILE 7 2HG1 ILE 7 1.016 -5.407 -5.407 57 2HG1 ILE 7 1HG1 ILE 7 1.093 -4.995 -4.995 58 1HG2 ILE 7 2HG2 ILE 7 -1.683 -4.205 -4.205 59 2HG2 ILE 7 1HG2 ILE 7 0.001 -3.758 -3.758 60 3HG2 ILE 7 3HG2 ILE 7 -1.139 -2.567 -2.567 61 1HD1 ILE 7 3HD1 ILE 7 1.506 -2.874 -2.874 62 2HD1 ILE 7 2HD1 ILE 7 2.836 -3.937 -3.937 63 3HD1 ILE 7 1HD1 ILE 7 2.067 -2.905 -2.905 64 H LYS 8 H LYS 8 -0.536 -5.853 -5.853 65 HA LYS 8 HA LYS 8 -0.212 -8.625 -8.625 66 1HB LYS 8 2HB LYS 8 0.614 -6.875 -6.875 67 2HB LYS 8 1HB LYS 8 -0.643 -7.711 -7.711 68 1HG LYS 8 2HG LYS 8 1.487 -9.193 -9.193 69 2HG LYS 8 1HG LYS 8 1.717 -8.713 -8.713 70 1HD LYS 8 2HD LYS 8 0.483 -10.452 -10.452 71 2HD LYS 8 1HD LYS 8 -0.870 -9.972 -9.972 72 1HE LYS 8 2HE LYS 8 0.682 -11.034 -11.034 73 2HE LYS 8 1HE LYS 8 1.282 -11.975 -11.975 74 1HZ LYS 8 3HZ LYS 8 -1.597 -11.566 -11.566 75 2HZ LYS 8 2HZ LYS 8 -0.722 -12.947 -12.947 76 3HZ LYS 8 1HZ LYS 8 -0.938 -12.587 -12.587 77 H GLY 9 H GLY 9 -2.895 -6.693 -6.693 78 1HA GLY 9 2HA GLY 9 -5.086 -8.024 -8.024 79 2HA GLY 9 1HA GLY 9 -4.474 -9.126 -9.126 80 H ARG 10 H ARG 10 -4.766 -5.552 -5.552 81 HA ARG 10 HA ARG 10 -6.571 -5.466 -5.466 82 1HB ARG 10 2HB ARG 10 -4.888 -3.925 -3.925 83 2HB ARG 10 1HB ARG 10 -4.601 -5.663 -5.663 84 1HG ARG 10 2HG ARG 10 -3.281 -4.607 -4.607 85 2HG ARG 10 1HG ARG 10 -2.855 -3.604 -3.604 86 1HD ARG 10 2HD ARG 10 -2.532 -6.623 -6.623 87 2HD ARG 10 1HD ARG 10 -1.238 -5.414 -5.414 88 HE ARG 10 HE ARG 10 -2.800 -6.387 -6.387 89 1HH1 ARG 10 1HH2 ARG 10 -1.091 -3.616 -3.616 90 2HH1 ARG 10 2HH2 ARG 10 -0.869 -2.909 -2.909 91 1HH2 ARG 10 1HH1 ARG 10 -2.483 -5.441 -5.441 92 2HH2 ARG 10 2HH1 ARG 10 -1.644 -3.931 -3.931 93 H THR 11 H THR 11 -7.736 -3.584 -3.584 94 HA THR 11 HA THR 11 -7.364 -1.612 -1.612 95 HB THR 11 HB THR 11 -9.289 -1.731 -1.731 96 HG1 THR 11 1HG THR 11 -9.452 -3.552 -3.552 97 1HG2 THR 11 2HG2 THR 11 -8.833 0.411 0.411 98 2HG2 THR 11 1HG2 THR 11 -9.970 -0.443 -0.443 99 3HG2 THR 11 3HG2 THR 11 -10.443 0.007 0.007 100 H PHE 12 H PHE 12 -6.076 0.198 0.198 101 HA PHE 12 HA PHE 12 -4.963 0.637 0.637 102 1HB PHE 12 2HB PHE 12 -4.462 1.680 1.680 103 2HB PHE 12 1HB PHE 12 -3.628 2.351 2.351 104 HD1 PHE 12 2HD PHE 12 -4.490 -0.995 -0.995 105 HD2 PHE 12 1HD PHE 12 -1.640 1.364 1.364 106 HE1 PHE 12 2HE PHE 12 -2.899 -2.876 -2.876 107 HE2 PHE 12 1HE PHE 12 -0.051 -0.540 -0.540 108 1HZ PHE 12 HZ PHE 12 -0.681 -2.659 -2.659 109 H ARG 13 H ARG 13 -5.015 2.729 2.729 110 HA ARG 13 HA ARG 13 -7.597 4.108 4.108 111 1HB ARG 13 2HB ARG 13 -6.134 3.423 3.423 112 2HB ARG 13 1HB ARG 13 -5.353 4.975 4.975 113 1HG ARG 13 2HG ARG 13 -7.924 5.751 5.751 114 2HG ARG 13 1HG ARG 13 -8.123 4.400 4.400 115 1HD ARG 13 2HD ARG 13 -6.103 5.479 5.479 116 2HD ARG 13 1HD ARG 13 -6.555 6.943 6.943 117 HE ARG 13 HE ARG 13 -8.979 6.045 6.045 118 1HH1 ARG 13 1HH2 ARG 13 -5.908 6.671 6.671 119 2HH1 ARG 13 2HH2 ARG 13 -6.644 7.065 7.065 120 1HH2 ARG 13 1HH1 ARG 13 -9.886 6.567 6.567 121 2HH2 ARG 13 2HH1 ARG 13 -8.871 7.009 7.009 122 H ASN 14 H ASN 14 -4.143 4.899 4.899 123 HA ASN 14 HA ASN 14 -4.965 7.253 7.253 124 1HB ASN 14 2HB ASN 14 -3.216 8.564 8.564 125 2HB ASN 14 1HB ASN 14 -4.375 7.939 7.939 126 1HD2 ASN 14 2HD2 ASN 14 -1.975 5.977 5.977 127 2HD2 ASN 14 1HD2 ASN 14 -3.593 6.484 6.484 128 H GLU 15 H GLU 15 -3.248 7.946 7.946 129 HA GLU 15 HA GLU 15 -2.009 5.792 5.792 130 1HB GLU 15 2HB GLU 15 -2.688 8.050 8.050 131 2HB GLU 15 1HB GLU 15 -1.328 8.744 8.744 132 1HG GLU 15 2HG GLU 15 0.267 7.563 7.563 133 2HG GLU 15 1HG GLU 15 -0.977 6.522 6.522 134 H LYS 16 H LYS 16 -0.800 8.064 8.064 135 HA LYS 16 HA LYS 16 1.961 7.686 7.686 136 1HB LYS 16 2HB LYS 16 -0.037 8.573 8.573 137 2HB LYS 16 1HB LYS 16 1.258 7.729 7.729 138 1HG LYS 16 2HG LYS 16 2.925 9.188 9.188 139 2HG LYS 16 1HG LYS 16 1.715 9.945 9.945 140 1HD LYS 16 2HD LYS 16 0.525 10.402 10.402 141 2HD LYS 16 1HD LYS 16 2.186 10.294 10.294 142 1HE LYS 16 2HE LYS 16 2.802 11.958 11.958 143 2HE LYS 16 1HE LYS 16 1.058 12.230 12.230 144 1HZ LYS 16 3HZ LYS 16 2.481 12.356 12.356 145 2HZ LYS 16 2HZ LYS 16 2.144 13.724 13.724 146 3HZ LYS 16 1HZ LYS 16 0.873 12.796 12.796 147 H GLU 17 H GLU 17 -0.320 5.732 5.732 148 HA GLU 17 HA GLU 17 1.663 3.816 3.816 149 1HB GLU 17 2HB GLU 17 -0.820 4.407 4.407 150 2HB GLU 17 1HB GLU 17 -1.236 3.112 3.112 151 1HG GLU 17 2HG GLU 17 -0.932 1.943 1.943 152 2HG GLU 17 1HG GLU 17 0.648 1.783 1.783 153 H LEU 18 H LEU 18 -0.821 3.685 3.685 154 HA LEU 18 HA LEU 18 -0.119 1.155 1.155 155 1HB LEU 18 2HB LEU 18 -2.115 2.458 2.458 156 2HB LEU 18 1HB LEU 18 -1.099 3.719 3.719 157 HG LEU 18 HG LEU 18 -0.261 2.138 2.138 158 1HD1 LEU 18 2HD1 LEU 18 -2.097 0.185 0.185 159 2HD1 LEU 18 1HD1 LEU 18 -1.414 -0.106 -0.106 160 3HD1 LEU 18 3HD1 LEU 18 -0.349 0.045 0.045 161 1HD2 LEU 18 2HD2 LEU 18 -2.453 3.445 3.445 162 2HD2 LEU 18 1HD2 LEU 18 -2.228 2.067 2.067 163 3HD2 LEU 18 3HD2 LEU 18 -3.272 1.920 1.920 164 H ARG 19 H ARG 19 1.460 4.272 4.272 165 HA ARG 19 HA ARG 19 3.323 3.512 3.512 166 1HB ARG 19 2HB ARG 19 2.459 5.819 5.819 167 2HB ARG 19 1HB ARG 19 3.140 5.890 5.890 168 1HG ARG 19 2HG ARG 19 5.332 5.999 5.999 169 2HG ARG 19 1HG ARG 19 4.937 5.210 5.210 170 1HD ARG 19 2HD ARG 19 3.655 7.858 7.858 171 2HD ARG 19 1HD ARG 19 5.363 7.838 7.838 172 HE ARG 19 HE ARG 19 3.115 7.152 7.152 173 1HH1 ARG 19 1HH2 ARG 19 6.474 6.453 6.453 174 2HH1 ARG 19 2HH2 ARG 19 6.788 5.902 5.902 175 1HH2 ARG 19 1HH1 ARG 19 3.564 6.428 6.428 176 2HH2 ARG 19 2HH1 ARG 19 5.160 5.888 5.888 177 H ASP 20 H ASP 20 3.176 3.718 3.718 178 HA ASP 20 HA ASP 20 6.053 3.126 3.126 179 1HB ASP 20 2HB ASP 20 4.300 4.504 4.504 180 2HB ASP 20 1HB ASP 20 4.044 2.920 2.920 181 H PHE 21 H PHE 21 3.495 1.252 1.252 182 HA PHE 21 HA PHE 21 4.020 -1.121 -1.121 183 1HB PHE 21 2HB PHE 21 1.773 -0.429 -0.429 184 2HB PHE 21 1HB PHE 21 2.396 -0.772 -0.772 185 HD1 PHE 21 2HD PHE 21 3.196 -3.068 -3.068 186 HD2 PHE 21 1HD PHE 21 1.112 -2.194 -2.194 187 HE1 PHE 21 2HE PHE 21 2.770 -5.491 -5.491 188 HE2 PHE 21 1HE PHE 21 0.703 -4.612 -4.612 189 1HZ PHE 21 HZ PHE 21 1.524 -6.261 -6.261 190 H ILE 22 H ILE 22 4.316 -0.171 -0.171 191 HA ILE 22 HA ILE 22 5.724 -2.459 -2.459 192 HB ILE 22 HB ILE 22 5.412 0.380 0.380 193 1HG1 ILE 22 2HG1 ILE 22 4.862 -1.952 -1.952 194 2HG1 ILE 22 1HG1 ILE 22 3.888 -1.853 -1.853 195 1HG2 ILE 22 3HG2 ILE 22 7.354 -1.630 -1.630 196 2HG2 ILE 22 2HG2 ILE 22 6.593 -0.427 -0.427 197 3HG2 ILE 22 1HG2 ILE 22 7.606 0.089 0.089 198 1HD1 ILE 22 3HD1 ILE 22 3.460 0.592 0.592 199 2HD1 ILE 22 2HD1 ILE 22 4.115 0.173 0.173 200 3HD1 ILE 22 1HD1 ILE 22 2.667 -0.636 -0.636 201 H GLU 23 H GLU 23 6.800 0.417 0.417 202 HA GLU 23 HA GLU 23 9.624 0.107 0.107 203 1HB GLU 23 2HB GLU 23 7.909 1.299 1.299 204 2HB GLU 23 1HB GLU 23 9.660 1.499 1.499 205 1HG GLU 23 2HG GLU 23 9.462 2.572 2.572 206 2HG GLU 23 1HG GLU 23 7.716 2.322 2.322 207 H LYS 24 H LYS 24 7.330 -1.091 -1.091 208 HA LYS 24 HA LYS 24 9.416 -2.778 -2.778 209 1HB LYS 24 2HB LYS 24 6.649 -1.792 -1.792 210 2HB LYS 24 1HB LYS 24 7.229 -3.235 -3.235 211 1HG LYS 24 2HG LYS 24 9.177 -1.020 -1.020 212 2HG LYS 24 1HG LYS 24 7.702 -0.659 -0.659 213 1HD LYS 24 2HD LYS 24 8.991 -3.314 -3.314 214 2HD LYS 24 1HD LYS 24 9.766 -1.893 -1.893 215 1HE LYS 24 2HE LYS 24 6.870 -1.845 -1.845 216 2HE LYS 24 1HE LYS 24 7.623 -3.289 -3.289 217 1HZ LYS 24 1HZ LYS 24 9.329 -1.848 -1.848 218 2HZ LYS 24 3HZ LYS 24 8.524 -0.481 -0.481 219 3HZ LYS 24 2HZ LYS 24 7.777 -1.458 -1.458 220 H PHE 25 H PHE 25 7.926 -3.179 -3.179 221 HA PHE 25 HA PHE 25 6.693 -5.857 -5.857 222 1HB PHE 25 2HB PHE 25 5.430 -4.132 -4.132 223 2HB PHE 25 1HB PHE 25 6.778 -3.836 -3.836 224 HD1 PHE 25 1HD PHE 25 5.655 -7.235 -7.235 225 HD2 PHE 25 2HD PHE 25 5.617 -4.166 -4.166 226 HE1 PHE 25 1HE PHE 25 4.722 -8.855 -8.855 227 HE2 PHE 25 2HE PHE 25 4.692 -5.792 -5.792 228 1HZ PHE 25 HZ PHE 25 4.243 -8.133 -8.133 229 H LYS 26 H LYS 26 9.735 -4.697 -4.697 230 HA LYS 26 HA LYS 26 11.679 -5.672 -5.672 231 1HB LYS 26 2HB LYS 26 10.492 -7.682 -7.682 232 2HB LYS 26 1HB LYS 26 10.018 -8.155 -8.155 233 1HG LYS 26 2HG LYS 26 12.033 -9.290 -9.290 234 2HG LYS 26 1HG LYS 26 12.591 -7.769 -7.769 235 1HD LYS 26 2HD LYS 26 14.043 -7.925 -7.925 236 2HD LYS 26 1HD LYS 26 12.718 -7.050 -7.050 237 1HE LYS 26 2HE LYS 26 11.788 -9.200 -9.200 238 2HE LYS 26 1HE LYS 26 13.162 -10.056 -10.056 239 1HZ LYS 26 2HZ LYS 26 14.656 -8.604 -8.604 240 2HZ LYS 26 1HZ LYS 26 13.315 -7.896 -7.896 241 3HZ LYS 26 3HZ LYS 26 13.666 -9.536 -9.536 242 H GLY 27 H GLY 27 9.625 -4.299 -4.299 243 1HA GLY 27 2HA GLY 27 10.384 -5.410 -5.410 244 2HA GLY 27 1HA GLY 27 8.723 -4.910 -4.910 245 H ARG 28 H ARG 28 9.216 -2.592 -2.592 246 HA ARG 28 HA ARG 28 9.571 -0.288 -0.288 247 1HB ARG 28 2HB ARG 28 11.922 -1.420 -1.420 248 2HB ARG 28 1HB ARG 28 11.994 -1.091 -1.091 249 1HG ARG 28 2HG ARG 28 11.196 1.328 1.328 250 2HG ARG 28 1HG ARG 28 12.001 0.818 0.818 251 1HD ARG 28 2HD ARG 28 13.315 0.657 0.657 252 2HD ARG 28 1HD ARG 28 13.527 2.025 2.025 253 HE ARG 28 HE ARG 28 14.009 -0.267 -0.267 254 1HH1 ARG 28 1HH2 ARG 28 15.377 1.203 1.203 255 2HH1 ARG 28 2HH2 ARG 28 16.955 0.565 0.565 256 1HH2 ARG 28 1HH1 ARG 28 16.067 -1.072 -1.072 257 2HH2 ARG 28 2HH1 ARG 28 17.344 -0.710 -0.710 Start of MODEL 2 1 1H GLN 1 3HT GLN 1 -10.161 9.057 9.057 2 2H GLN 1 2HT GLN 1 -8.961 9.934 9.934 3 3H GLN 1 1HT GLN 1 -8.526 8.654 8.654 4 HA GLN 1 HA GLN 1 -8.345 7.847 7.847 5 1HB GLN 1 2HB GLN 1 -10.741 9.555 9.555 6 2HB GLN 1 1HB GLN 1 -10.886 8.053 8.053 7 1HG GLN 1 2HG GLN 1 -8.382 8.768 8.768 8 2HG GLN 1 1HG GLN 1 -9.073 10.367 10.367 9 1HE2 GLN 1 2HE2 GLN 1 -10.475 10.251 10.251 10 2HE2 GLN 1 1HE2 GLN 1 -9.528 11.102 11.102 11 H GLN 2 H GLN 2 -8.804 6.588 6.588 12 HA GLN 2 HA GLN 2 -10.109 4.159 4.159 13 1HB GLN 2 2HB GLN 2 -11.911 6.084 6.084 14 2HB GLN 2 1HB GLN 2 -11.616 5.418 5.418 15 1HG GLN 2 2HG GLN 2 -13.288 3.983 3.983 16 2HG GLN 2 1HG GLN 2 -11.893 3.110 3.110 17 1HE2 GLN 2 2HE2 GLN 2 -13.048 3.371 3.371 18 2HE2 GLN 2 1HE2 GLN 2 -12.112 2.535 2.535 19 H TYR 3 H TYR 3 -8.265 3.195 3.195 20 HA TYR 3 HA TYR 3 -7.666 3.614 3.614 21 1HB TYR 3 2HB TYR 3 -6.070 2.565 2.565 22 2HB TYR 3 1HB TYR 3 -5.450 2.645 2.645 23 HD1 TYR 3 2HD TYR 3 -6.980 4.694 4.694 24 HD2 TYR 3 1HD TYR 3 -4.567 4.666 4.666 25 HE1 TYR 3 2HE TYR 3 -6.521 7.093 7.093 26 HE2 TYR 3 1HE TYR 3 -4.089 7.081 7.081 27 HH TYR 3 HH TYR 3 -5.553 9.087 9.087 28 H THR 4 H THR 4 -8.555 2.089 2.089 29 HA THR 4 HA THR 4 -9.340 -0.547 -0.547 30 HB THR 4 HB THR 4 -9.195 0.558 0.558 31 HG1 THR 4 1HG THR 4 -11.357 1.180 1.180 32 1HG2 THR 4 1HG2 THR 4 -10.735 -1.694 -1.694 33 2HG2 THR 4 3HG2 THR 4 -11.179 -1.017 -1.017 34 3HG2 THR 4 2HG2 THR 4 -9.611 -1.794 -1.794 35 H ALA 5 H ALA 5 -6.382 0.711 0.711 36 HA ALA 5 HA ALA 5 -5.278 -1.291 -1.291 37 1HB ALA 5 2HB ALA 5 -4.470 1.059 1.059 38 2HB ALA 5 1HB ALA 5 -3.576 -0.057 -0.057 39 3HB ALA 5 3HB ALA 5 -3.346 -0.097 -0.097 40 H LYS 6 H LYS 6 -6.042 -3.366 -3.366 41 HA LYS 6 HA LYS 6 -5.250 -4.201 -4.201 42 1HB LYS 6 2HB LYS 6 -6.341 -6.319 -6.319 43 2HB LYS 6 1HB LYS 6 -7.367 -4.922 -4.922 44 1HG LYS 6 2HG LYS 6 -5.716 -5.293 -5.293 45 2HG LYS 6 1HG LYS 6 -6.366 -6.873 -6.873 46 1HD LYS 6 2HD LYS 6 -8.550 -5.150 -5.150 47 2HD LYS 6 1HD LYS 6 -7.733 -4.561 -4.561 48 1HE LYS 6 2HE LYS 6 -8.884 -6.222 -6.222 49 2HE LYS 6 1HE LYS 6 -7.673 -7.309 -7.309 50 1HZ LYS 6 3HZ LYS 6 -9.059 -7.424 -7.424 51 2HZ LYS 6 2HZ LYS 6 -10.249 -6.489 -6.489 52 3HZ LYS 6 1HZ LYS 6 -9.864 -8.036 -8.036 53 H ILE 7 H ILE 7 -2.906 -3.567 -3.567 54 HA ILE 7 HA ILE 7 -1.398 -5.111 -5.111 55 HB ILE 7 HB ILE 7 -0.773 -3.766 -3.766 56 1HG1 ILE 7 2HG1 ILE 7 0.170 -2.798 -2.798 57 2HG1 ILE 7 1HG1 ILE 7 -1.556 -2.665 -2.665 58 1HG2 ILE 7 1HG2 ILE 7 0.938 -5.530 -5.530 59 2HG2 ILE 7 3HG2 ILE 7 1.581 -3.888 -3.888 60 3HG2 ILE 7 2HG2 ILE 7 1.285 -4.662 -4.662 61 1HD1 ILE 7 1HD1 ILE 7 0.619 -1.651 -1.651 62 2HD1 ILE 7 3HD1 ILE 7 -0.246 -0.638 -0.638 63 3HD1 ILE 7 2HD1 ILE 7 -1.118 -1.401 -1.401 64 H LYS 8 H LYS 8 -0.419 -5.713 -5.713 65 HA LYS 8 HA LYS 8 -0.004 -8.495 -8.495 66 1HB LYS 8 2HB LYS 8 0.950 -6.805 -6.805 67 2HB LYS 8 1HB LYS 8 -0.476 -7.214 -7.214 68 1HG LYS 8 2HG LYS 8 1.331 -9.350 -9.350 69 2HG LYS 8 1HG LYS 8 1.660 -8.595 -8.595 70 1HD LYS 8 2HD LYS 8 -1.027 -9.199 -9.199 71 2HD LYS 8 1HD LYS 8 -0.406 -10.560 -10.560 72 1HE LYS 8 2HE LYS 8 1.110 -9.666 -9.666 73 2HE LYS 8 1HE LYS 8 -0.338 -10.675 -10.675 74 1HZ LYS 8 3HZ LYS 8 0.588 -12.182 -12.182 75 2HZ LYS 8 2HZ LYS 8 2.016 -11.262 -11.262 76 3HZ LYS 8 1HZ LYS 8 1.560 -12.097 -12.097 77 H GLY 9 H GLY 9 -2.827 -6.663 -6.663 78 1HA GLY 9 2HA GLY 9 -4.968 -8.005 -8.005 79 2HA GLY 9 1HA GLY 9 -4.285 -9.167 -9.167 80 H ARG 10 H ARG 10 -4.571 -5.596 -5.596 81 HA ARG 10 HA ARG 10 -6.213 -5.669 -5.669 82 1HB ARG 10 2HB ARG 10 -4.476 -4.041 -4.041 83 2HB ARG 10 1HB ARG 10 -4.115 -5.765 -5.765 84 1HG ARG 10 2HG ARG 10 -3.099 -4.654 -4.654 85 2HG ARG 10 1HG ARG 10 -2.558 -3.644 -3.644 86 1HD ARG 10 2HD ARG 10 -2.219 -6.662 -6.662 87 2HD ARG 10 1HD ARG 10 -0.936 -5.456 -5.456 88 HE ARG 10 HE ARG 10 -2.088 -6.259 -6.259 89 1HH1 ARG 10 1HH2 ARG 10 -0.632 -3.601 -3.601 90 2HH1 ARG 10 2HH2 ARG 10 -0.081 -2.824 -2.824 91 1HH2 ARG 10 1HH1 ARG 10 -1.352 -5.217 -5.217 92 2HH2 ARG 10 2HH1 ARG 10 -0.483 -3.725 -3.725 93 H THR 11 H THR 11 -7.312 -3.746 -3.746 94 HA THR 11 HA THR 11 -7.424 -1.783 -1.783 95 HB THR 11 HB THR 11 -8.837 -1.981 -1.981 96 HG1 THR 11 1HG THR 11 -9.257 -3.729 -3.729 97 1HG2 THR 11 3HG2 THR 11 -9.034 -0.116 -0.116 98 2HG2 THR 11 2HG2 THR 11 -10.539 -0.605 -0.605 99 3HG2 THR 11 1HG2 THR 11 -9.280 0.196 0.196 100 H PHE 12 H PHE 12 -6.116 0.058 0.058 101 HA PHE 12 HA PHE 12 -4.519 0.491 0.491 102 1HB PHE 12 2HB PHE 12 -4.504 1.511 1.511 103 2HB PHE 12 1HB PHE 12 -3.435 2.186 2.186 104 HD1 PHE 12 1HD PHE 12 -4.570 -1.160 -1.160 105 HD2 PHE 12 2HD PHE 12 -1.360 1.186 1.186 106 HE1 PHE 12 1HE PHE 12 -3.025 -3.053 -3.053 107 HE2 PHE 12 2HE PHE 12 0.183 -0.730 -0.730 108 1HZ PHE 12 HZ PHE 12 -0.654 -2.850 -2.850 109 H ARG 13 H ARG 13 -4.954 2.049 2.049 110 HA ARG 13 HA ARG 13 -7.328 3.627 3.627 111 1HB ARG 13 2HB ARG 13 -4.762 3.485 3.485 112 2HB ARG 13 1HB ARG 13 -5.792 4.894 4.894 113 1HG ARG 13 2HG ARG 13 -7.585 3.597 3.597 114 2HG ARG 13 1HG ARG 13 -6.946 2.114 2.114 115 1HD ARG 13 2HD ARG 13 -5.659 1.677 1.677 116 2HD ARG 13 1HD ARG 13 -5.101 3.359 3.359 117 HE ARG 13 HE ARG 13 -7.898 3.151 3.151 118 1HH1 ARG 13 1HH2 ARG 13 -4.663 2.599 2.599 119 2HH1 ARG 13 2HH2 ARG 13 -5.138 2.826 2.826 120 1HH2 ARG 13 1HH1 ARG 13 -8.464 3.436 3.436 121 2HH2 ARG 13 2HH1 ARG 13 -7.266 3.295 3.295 122 H ASN 14 H ASN 14 -3.936 4.691 4.691 123 HA ASN 14 HA ASN 14 -4.997 7.048 7.048 124 1HB ASN 14 2HB ASN 14 -3.087 8.283 8.283 125 2HB ASN 14 1HB ASN 14 -4.145 7.616 7.616 126 1HD2 ASN 14 2HD2 ASN 14 -1.653 5.502 5.502 127 2HD2 ASN 14 1HD2 ASN 14 -3.259 6.040 6.040 128 H GLU 15 H GLU 15 -3.133 8.037 8.037 129 HA GLU 15 HA GLU 15 -2.185 6.013 6.013 130 1HB GLU 15 2HB GLU 15 -2.963 8.309 8.309 131 2HB GLU 15 1HB GLU 15 -1.568 8.968 8.968 132 1HG GLU 15 2HG GLU 15 -0.267 7.269 7.269 133 2HG GLU 15 1HG GLU 15 -1.685 7.546 7.546 134 H LYS 16 H LYS 16 -0.687 8.064 8.064 135 HA LYS 16 HA LYS 16 2.037 7.652 7.652 136 1HB LYS 16 2HB LYS 16 0.560 7.831 7.831 137 2HB LYS 16 1HB LYS 16 2.297 8.059 8.059 138 1HG LYS 16 2HG LYS 16 1.737 9.872 9.872 139 2HG LYS 16 1HG LYS 16 0.072 9.761 9.761 140 1HD LYS 16 2HD LYS 16 1.230 9.999 9.999 141 2HD LYS 16 1HD LYS 16 2.507 10.760 10.760 142 1HE LYS 16 2HE LYS 16 -0.330 11.609 11.609 143 2HE LYS 16 1HE LYS 16 0.520 12.237 12.237 144 1HZ LYS 16 3HZ LYS 16 1.650 12.242 12.242 145 2HZ LYS 16 2HZ LYS 16 0.886 13.583 13.583 146 3HZ LYS 16 1HZ LYS 16 2.320 12.966 12.966 147 H GLU 17 H GLU 17 -0.178 5.572 5.572 148 HA GLU 17 HA GLU 17 1.858 3.582 3.582 149 1HB GLU 17 2HB GLU 17 -0.839 4.155 4.155 150 2HB GLU 17 1HB GLU 17 -0.877 2.573 2.573 151 1HG GLU 17 2HG GLU 17 0.385 1.572 1.572 152 2HG GLU 17 1HG GLU 17 1.262 3.055 3.055 153 H LEU 18 H LEU 18 -0.618 3.996 3.996 154 HA LEU 18 HA LEU 18 -0.212 1.532 1.532 155 1HB LEU 18 2HB LEU 18 -2.111 3.092 3.092 156 2HB LEU 18 1HB LEU 18 -1.009 4.309 4.309 157 HG LEU 18 HG LEU 18 -0.437 2.817 2.817 158 1HD1 LEU 18 2HD1 LEU 18 -2.497 0.969 0.969 159 2HD1 LEU 18 1HD1 LEU 18 -1.742 0.734 0.734 160 3HD1 LEU 18 3HD1 LEU 18 -0.765 0.660 0.660 161 1HD2 LEU 18 3HD2 LEU 18 -2.555 4.361 4.361 162 2HD2 LEU 18 2HD2 LEU 18 -2.384 3.229 3.229 163 3HD2 LEU 18 1HD2 LEU 18 -3.437 2.834 2.834 164 H ARG 19 H ARG 19 1.716 4.415 4.415 165 HA ARG 19 HA ARG 19 3.433 3.656 3.656 166 1HB ARG 19 2HB ARG 19 2.975 6.142 6.142 167 2HB ARG 19 1HB ARG 19 4.338 6.006 6.006 168 1HG ARG 19 2HG ARG 19 1.680 5.252 5.252 169 2HG ARG 19 1HG ARG 19 1.922 6.965 6.965 170 1HD ARG 19 2HD ARG 19 3.786 7.110 7.110 171 2HD ARG 19 1HD ARG 19 3.933 5.343 5.343 172 HE ARG 19 HE ARG 19 2.163 5.332 5.332 173 1HH1 ARG 19 1HH2 ARG 19 2.208 8.365 8.365 174 2HH1 ARG 19 2HH2 ARG 19 0.971 9.064 9.064 175 1HH2 ARG 19 1HH1 ARG 19 0.566 6.277 6.277 176 2HH2 ARG 19 2HH1 ARG 19 0.048 7.896 7.896 177 H ASP 20 H ASP 20 3.324 3.711 3.711 178 HA ASP 20 HA ASP 20 6.290 3.311 3.311 179 1HB ASP 20 2HB ASP 20 4.782 5.088 5.088 180 2HB ASP 20 1HB ASP 20 4.570 3.730 3.730 181 H PHE 21 H PHE 21 3.465 1.461 1.461 182 HA PHE 21 HA PHE 21 4.299 -0.501 -0.501 183 1HB PHE 21 2HB PHE 21 1.932 -0.150 -0.150 184 2HB PHE 21 1HB PHE 21 2.117 -0.347 -0.347 185 HD1 PHE 21 2HD PHE 21 3.172 -2.278 -2.278 186 HD2 PHE 21 1HD PHE 21 1.277 -2.356 -2.356 187 HE1 PHE 21 2HE PHE 21 2.860 -4.727 -4.727 188 HE2 PHE 21 1HE PHE 21 0.986 -4.808 -4.808 189 1HZ PHE 21 HZ PHE 21 1.765 -5.996 -5.996 190 H ILE 22 H ILE 22 3.801 -0.493 -0.493 191 HA ILE 22 HA ILE 22 5.058 -2.935 -2.935 192 HB ILE 22 HB ILE 22 4.868 -0.340 -0.340 193 1HG1 ILE 22 2HG1 ILE 22 3.216 -2.872 -2.872 194 2HG1 ILE 22 1HG1 ILE 22 2.737 -1.425 -1.425 195 1HG2 ILE 22 1HG2 ILE 22 5.532 -3.132 -3.132 196 2HG2 ILE 22 3HG2 ILE 22 5.186 -1.756 -1.756 197 3HG2 ILE 22 2HG2 ILE 22 6.618 -1.742 -1.742 198 1HD1 ILE 22 1HD1 ILE 22 3.550 -1.012 -1.012 199 2HD1 ILE 22 3HD1 ILE 22 2.029 -1.868 -1.868 200 3HD1 ILE 22 2HD1 ILE 22 2.253 -0.252 -0.252 201 H GLU 23 H GLU 23 6.441 0.240 0.240 202 HA GLU 23 HA GLU 23 9.131 -0.240 -0.240 203 1HB GLU 23 2HB GLU 23 7.698 1.552 1.552 204 2HB GLU 23 1HB GLU 23 9.457 1.472 1.472 205 1HG GLU 23 2HG GLU 23 9.560 1.967 1.967 206 2HG GLU 23 1HG GLU 23 7.810 2.187 2.187 207 H LYS 24 H LYS 24 7.419 -0.779 -0.779 208 HA LYS 24 HA LYS 24 9.736 -2.244 -2.244 209 1HB LYS 24 2HB LYS 24 7.054 -1.242 -1.242 210 2HB LYS 24 1HB LYS 24 8.089 -2.271 -2.271 211 1HG LYS 24 2HG LYS 24 9.919 -0.453 -0.453 212 2HG LYS 24 1HG LYS 24 8.480 0.561 0.561 213 1HD LYS 24 2HD LYS 24 7.899 0.127 0.127 214 2HD LYS 24 1HD LYS 24 9.124 -1.134 -1.134 215 1HE LYS 24 2HE LYS 24 10.512 0.479 0.479 216 2HE LYS 24 1HE LYS 24 10.556 1.132 1.132 217 1HZ LYS 24 1HZ LYS 24 8.475 1.757 1.757 218 2HZ LYS 24 3HZ LYS 24 9.759 2.782 2.782 219 3HZ LYS 24 2HZ LYS 24 8.570 2.401 2.401 220 H PHE 25 H PHE 25 7.709 -3.134 -3.134 221 HA PHE 25 HA PHE 25 7.176 -5.836 -5.836 222 1HB PHE 25 2HB PHE 25 5.085 -4.716 -4.716 223 2HB PHE 25 1HB PHE 25 5.342 -3.862 -3.862 224 HD1 PHE 25 2HD PHE 25 5.664 -7.472 -7.472 225 HD2 PHE 25 1HD PHE 25 3.674 -4.487 -4.487 226 HE1 PHE 25 2HE PHE 25 4.508 -9.257 -9.257 227 HE2 PHE 25 1HE PHE 25 2.493 -6.287 -6.287 228 1HZ PHE 25 HZ PHE 25 2.906 -8.671 -8.671 229 H LYS 26 H LYS 26 9.412 -5.032 -5.032 230 HA LYS 26 HA LYS 26 8.864 -5.963 -5.963 231 1HB LYS 26 2HB LYS 26 11.047 -4.595 -4.595 232 2HB LYS 26 1HB LYS 26 11.552 -5.611 -5.611 233 1HG LYS 26 2HG LYS 26 9.799 -4.373 -4.373 234 2HG LYS 26 1HG LYS 26 9.707 -3.219 -3.219 235 1HD LYS 26 2HD LYS 26 11.315 -2.312 -2.312 236 2HD LYS 26 1HD LYS 26 12.255 -3.023 -3.023 237 1HE LYS 26 2HE LYS 26 12.000 -5.171 -5.171 238 2HE LYS 26 1HE LYS 26 12.116 -3.819 -3.819 239 1HZ LYS 26 2HZ LYS 26 13.916 -4.181 -4.181 240 2HZ LYS 26 1HZ LYS 26 14.308 -4.671 -4.671 241 3HZ LYS 26 3HZ LYS 26 14.065 -3.027 -3.027 242 H GLY 27 H GLY 27 8.119 -7.868 -7.868 243 1HA GLY 27 2HA GLY 27 8.491 -10.181 -10.181 244 2HA GLY 27 1HA GLY 27 10.199 -9.931 -9.931 245 H ARG 28 H ARG 28 8.673 -7.772 -7.772 246 HA ARG 28 HA ARG 28 9.127 -7.296 -7.296 247 1HB ARG 28 2HB ARG 28 7.781 -9.538 -9.538 248 2HB ARG 28 1HB ARG 28 9.300 -10.290 -10.290 249 1HG ARG 28 2HG ARG 28 8.285 -9.874 -9.874 250 2HG ARG 28 1HG ARG 28 9.297 -8.442 -8.442 251 1HD ARG 28 2HD ARG 28 7.147 -7.598 -7.598 252 2HD ARG 28 1HD ARG 28 7.221 -7.366 -7.366 253 HE ARG 28 HE ARG 28 6.172 -9.983 -9.983 254 1HH1 ARG 28 1HH2 ARG 28 5.369 -6.637 -6.637 255 2HH1 ARG 28 2HH2 ARG 28 3.724 -7.001 -7.001 256 1HH2 ARG 28 1HH1 ARG 28 4.036 -10.406 -10.406 257 2HH2 ARG 28 2HH1 ARG 28 2.975 -9.109 -9.109 Start of MODEL 3 1 1H GLN 1 3HT GLN 1 -9.869 9.374 9.374 2 2H GLN 1 2HT GLN 1 -8.559 10.281 10.281 3 3H GLN 1 1HT GLN 1 -8.282 8.867 8.867 4 HA GLN 1 HA GLN 1 -7.906 8.356 8.356 5 1HB GLN 1 2HB GLN 1 -10.508 9.864 9.864 6 2HB GLN 1 1HB GLN 1 -10.064 8.744 8.744 7 1HG GLN 1 2HG GLN 1 -8.258 10.021 10.021 8 2HG GLN 1 1HG GLN 1 -8.007 10.708 10.708 9 1HE2 GLN 1 2HE2 GLN 1 -9.503 13.637 13.637 10 2HE2 GLN 1 1HE2 GLN 1 -8.056 12.925 12.925 11 H GLN 2 H GLN 2 -8.600 6.840 6.840 12 HA GLN 2 HA GLN 2 -9.846 4.530 4.530 13 1HB GLN 2 2HB GLN 2 -11.829 6.039 6.039 14 2HB GLN 2 1HB GLN 2 -11.467 6.066 6.066 15 1HG GLN 2 2HG GLN 2 -12.105 3.863 3.863 16 2HG GLN 2 1HG GLN 2 -11.725 3.407 3.407 17 1HE2 GLN 2 2HE2 GLN 2 -15.480 3.697 3.697 18 2HE2 GLN 2 1HE2 GLN 2 -14.280 2.869 2.869 19 H TYR 3 H TYR 3 -8.071 3.466 3.466 20 HA TYR 3 HA TYR 3 -7.729 3.593 3.593 21 1HB TYR 3 2HB TYR 3 -5.936 2.701 2.701 22 2HB TYR 3 1HB TYR 3 -5.474 2.644 2.644 23 HD1 TYR 3 2HD TYR 3 -6.751 4.939 4.939 24 HD2 TYR 3 1HD TYR 3 -4.620 4.565 4.565 25 HE1 TYR 3 2HE TYR 3 -6.257 7.353 7.353 26 HE2 TYR 3 1HE TYR 3 -4.101 6.993 6.993 27 HH TYR 3 HH TYR 3 -5.683 9.160 9.160 28 H THR 4 H THR 4 -8.793 2.019 2.019 29 HA THR 4 HA THR 4 -9.458 -0.544 -0.544 30 HB THR 4 HB THR 4 -9.815 0.323 0.323 31 HG1 THR 4 1HG THR 4 -10.780 1.946 1.946 32 1HG2 THR 4 1HG2 THR 4 -10.342 -2.046 -2.046 33 2HG2 THR 4 3HG2 THR 4 -11.573 -1.380 -1.380 34 3HG2 THR 4 2HG2 THR 4 -11.711 -1.160 -1.160 35 H ALA 5 H ALA 5 -6.723 0.608 0.608 36 HA ALA 5 HA ALA 5 -5.991 -1.501 -1.501 37 1HB ALA 5 1HB ALA 5 -5.004 0.913 0.913 38 2HB ALA 5 3HB ALA 5 -3.918 -0.096 -0.096 39 3HB ALA 5 2HB ALA 5 -4.016 -0.315 -0.315 40 H LYS 6 H LYS 6 -6.702 -3.423 -3.423 41 HA LYS 6 HA LYS 6 -5.324 -4.105 -4.105 42 1HB LYS 6 2HB LYS 6 -7.025 -5.589 -5.589 43 2HB LYS 6 1HB LYS 6 -6.390 -6.375 -6.375 44 1HG LYS 6 2HG LYS 6 -7.587 -4.887 -4.887 45 2HG LYS 6 1HG LYS 6 -8.008 -3.821 -3.821 46 1HD LYS 6 2HD LYS 6 -8.872 -6.710 -6.710 47 2HD LYS 6 1HD LYS 6 -9.820 -5.474 -5.474 48 1HE LYS 6 2HE LYS 6 -9.556 -4.184 -4.184 49 2HE LYS 6 1HE LYS 6 -9.345 -5.833 -5.833 50 1HZ LYS 6 1HZ LYS 6 -11.555 -4.955 -4.955 51 2HZ LYS 6 3HZ LYS 6 -11.700 -5.187 -5.187 52 3HZ LYS 6 2HZ LYS 6 -11.355 -6.507 -6.507 53 H ILE 7 H ILE 7 -3.179 -3.513 -3.513 54 HA ILE 7 HA ILE 7 -1.935 -4.940 -4.940 55 HB ILE 7 HB ILE 7 -0.964 -3.018 -3.018 56 1HG1 ILE 7 2HG1 ILE 7 0.857 -5.309 -5.309 57 2HG1 ILE 7 1HG1 ILE 7 0.666 -4.675 -4.675 58 1HG2 ILE 7 2HG2 ILE 7 -1.641 -4.248 -4.248 59 2HG2 ILE 7 1HG2 ILE 7 0.057 -3.774 -3.774 60 3HG2 ILE 7 3HG2 ILE 7 -1.188 -2.576 -2.576 61 1HD1 ILE 7 1HD1 ILE 7 1.210 -2.618 -2.618 62 2HD1 ILE 7 3HD1 ILE 7 2.519 -3.777 -3.777 63 3HD1 ILE 7 2HD1 ILE 7 1.919 -2.833 -2.833 64 H LYS 8 H LYS 8 -0.439 -5.846 -5.846 65 HA LYS 8 HA LYS 8 -0.251 -8.597 -8.597 66 1HB LYS 8 2HB LYS 8 1.417 -7.313 -7.313 67 2HB LYS 8 1HB LYS 8 0.254 -7.268 -7.268 68 1HG LYS 8 2HG LYS 8 1.711 -9.105 -9.105 69 2HG LYS 8 1HG LYS 8 0.208 -9.816 -9.816 70 1HD LYS 8 2HD LYS 8 1.473 -9.547 -9.547 71 2HD LYS 8 1HD LYS 8 2.886 -9.679 -9.679 72 1HE LYS 8 2HE LYS 8 0.602 -11.641 -11.641 73 2HE LYS 8 1HE LYS 8 1.902 -11.891 -11.891 74 1HZ LYS 8 3HZ LYS 8 2.306 -11.366 -11.366 75 2HZ LYS 8 2HZ LYS 8 2.437 -12.891 -12.891 76 3HZ LYS 8 1HZ LYS 8 3.526 -11.651 -11.651 77 H GLY 9 H GLY 9 -2.593 -6.759 -6.759 78 1HA GLY 9 2HA GLY 9 -4.785 -8.169 -8.169 79 2HA GLY 9 1HA GLY 9 -3.805 -9.204 -9.204 80 H ARG 10 H ARG 10 -3.992 -5.658 -5.658 81 HA ARG 10 HA ARG 10 -5.011 -5.462 -5.462 82 1HB ARG 10 2HB ARG 10 -2.423 -5.574 -5.574 83 2HB ARG 10 1HB ARG 10 -2.569 -3.954 -3.954 84 1HG ARG 10 2HG ARG 10 -2.821 -3.033 -3.033 85 2HG ARG 10 1HG ARG 10 -4.114 -4.160 -4.160 86 1HD ARG 10 2HD ARG 10 -2.166 -5.884 -5.884 87 2HD ARG 10 1HD ARG 10 -1.150 -4.434 -4.434 88 HE ARG 10 HE ARG 10 -3.605 -4.269 -4.269 89 1HH1 ARG 10 1HH2 ARG 10 -0.269 -5.323 -5.323 90 2HH1 ARG 10 2HH2 ARG 10 -0.120 -5.230 -5.230 91 1HH2 ARG 10 1HH1 ARG 10 -3.368 -4.164 -4.164 92 2HH2 ARG 10 2HH1 ARG 10 -1.854 -4.581 -4.581 93 H THR 11 H THR 11 -6.393 -3.726 -3.726 94 HA THR 11 HA THR 11 -6.676 -1.862 -1.862 95 HB THR 11 HB THR 11 -8.273 -2.258 -2.258 96 HG1 THR 11 1HG THR 11 -8.729 -4.011 -4.011 97 1HG2 THR 11 1HG2 THR 11 -8.463 -0.003 -0.003 98 2HG2 THR 11 3HG2 THR 11 -9.067 -0.827 -0.827 99 3HG2 THR 11 2HG2 THR 11 -9.977 -0.904 -0.904 100 H PHE 12 H PHE 12 -5.961 0.270 0.270 101 HA PHE 12 HA PHE 12 -4.618 0.972 0.972 102 1HB PHE 12 2HB PHE 12 -4.274 1.930 1.930 103 2HB PHE 12 1HB PHE 12 -3.315 2.495 2.495 104 HD1 PHE 12 1HD PHE 12 -4.134 -0.441 -0.441 105 HD2 PHE 12 2HD PHE 12 -1.637 1.100 1.100 106 HE1 PHE 12 1HE PHE 12 -2.639 -2.399 -2.399 107 HE2 PHE 12 2HE PHE 12 -0.159 -0.869 -0.869 108 1HZ PHE 12 HZ PHE 12 -0.653 -2.622 -2.622 109 H ARG 13 H ARG 13 -5.057 2.928 2.928 110 HA ARG 13 HA ARG 13 -7.626 4.218 4.218 111 1HB ARG 13 2HB ARG 13 -5.459 4.719 4.719 112 2HB ARG 13 1HB ARG 13 -7.061 5.452 5.452 113 1HG ARG 13 2HG ARG 13 -8.036 3.575 3.575 114 2HG ARG 13 1HG ARG 13 -7.137 2.526 2.526 115 1HD ARG 13 2HD ARG 13 -5.483 2.129 2.129 116 2HD ARG 13 1HD ARG 13 -5.537 3.786 3.786 117 HE ARG 13 HE ARG 13 -7.153 1.542 1.542 118 1HH1 ARG 13 1HH2 ARG 13 -6.972 5.020 5.020 119 2HH1 ARG 13 2HH2 ARG 13 -8.068 5.302 5.302 120 1HH2 ARG 13 1HH1 ARG 13 -8.567 1.954 1.954 121 2HH2 ARG 13 2HH1 ARG 13 -8.964 3.587 3.587 122 H ASN 14 H ASN 14 -4.185 5.180 5.180 123 HA ASN 14 HA ASN 14 -4.900 7.559 7.559 124 1HB ASN 14 2HB ASN 14 -3.117 8.742 8.742 125 2HB ASN 14 1HB ASN 14 -4.222 8.043 8.043 126 1HD2 ASN 14 2HD2 ASN 14 -1.823 5.645 5.645 127 2HD2 ASN 14 1HD2 ASN 14 -3.488 5.937 5.937 128 H GLU 15 H GLU 15 -3.322 8.127 8.127 129 HA GLU 15 HA GLU 15 -2.183 5.961 5.961 130 1HB GLU 15 2HB GLU 15 -2.807 8.206 8.206 131 2HB GLU 15 1HB GLU 15 -1.447 8.901 8.901 132 1HG GLU 15 2HG GLU 15 0.143 7.649 7.649 133 2HG GLU 15 1HG GLU 15 -1.145 6.716 6.716 134 H LYS 16 H LYS 16 -0.742 8.185 8.185 135 HA LYS 16 HA LYS 16 1.983 7.663 7.663 136 1HB LYS 16 2HB LYS 16 0.351 8.987 8.987 137 2HB LYS 16 1HB LYS 16 1.001 7.712 7.712 138 1HG LYS 16 2HG LYS 16 3.119 8.559 8.559 139 2HG LYS 16 1HG LYS 16 2.979 9.064 9.064 140 1HD LYS 16 2HD LYS 16 2.941 11.147 11.147 141 2HD LYS 16 1HD LYS 16 1.220 10.779 10.779 142 1HE LYS 16 2HE LYS 16 2.170 9.591 9.591 143 2HE LYS 16 1HE LYS 16 3.253 10.991 10.991 144 1HZ LYS 16 3HZ LYS 16 0.295 11.112 11.112 145 2HZ LYS 16 2HZ LYS 16 1.153 11.534 11.534 146 3HZ LYS 16 1HZ LYS 16 1.365 12.428 12.428 147 H GLU 17 H GLU 17 -0.321 5.778 5.778 148 HA GLU 17 HA GLU 17 1.621 3.779 3.779 149 1HB GLU 17 2HB GLU 17 -1.195 4.390 4.390 150 2HB GLU 17 1HB GLU 17 -1.008 2.678 2.678 151 1HG GLU 17 2HG GLU 17 0.579 4.119 4.119 152 2HG GLU 17 1HG GLU 17 -0.888 3.191 3.191 153 H LEU 18 H LEU 18 -0.824 3.973 3.973 154 HA LEU 18 HA LEU 18 -0.372 1.414 1.414 155 1HB LEU 18 2HB LEU 18 -2.264 2.834 2.834 156 2HB LEU 18 1HB LEU 18 -1.194 4.124 4.124 157 HG LEU 18 HG LEU 18 -0.439 2.788 2.788 158 1HD1 LEU 18 2HD1 LEU 18 -1.867 0.614 0.614 159 2HD1 LEU 18 1HD1 LEU 18 -1.887 0.555 0.555 160 3HD1 LEU 18 3HD1 LEU 18 -0.350 0.548 0.548 161 1HD2 LEU 18 3HD2 LEU 18 -3.424 2.909 2.909 162 2HD2 LEU 18 2HD2 LEU 18 -2.409 3.998 3.998 163 3HD2 LEU 18 1HD2 LEU 18 -2.729 2.362 2.362 164 H ARG 19 H ARG 19 1.492 4.370 4.370 165 HA ARG 19 HA ARG 19 3.296 3.498 3.498 166 1HB ARG 19 2HB ARG 19 2.542 5.851 5.851 167 2HB ARG 19 1HB ARG 19 3.227 5.920 5.920 168 1HG ARG 19 2HG ARG 19 5.458 5.697 5.697 169 2HG ARG 19 1HG ARG 19 4.889 5.239 5.239 170 1HD ARG 19 2HD ARG 19 5.397 7.502 7.502 171 2HD ARG 19 1HD ARG 19 3.684 7.613 7.613 172 HE ARG 19 HE ARG 19 5.053 7.630 7.630 173 1HH1 ARG 19 1HH2 ARG 19 5.091 9.582 9.582 174 2HH1 ARG 19 2HH2 ARG 19 5.562 11.013 11.013 175 1HH2 ARG 19 1HH1 ARG 19 5.663 9.503 9.503 176 2HH2 ARG 19 2HH1 ARG 19 5.884 10.970 10.970 177 H ASP 20 H ASP 20 3.127 3.709 3.709 178 HA ASP 20 HA ASP 20 5.984 2.972 2.972 179 1HB ASP 20 2HB ASP 20 4.163 4.457 4.457 180 2HB ASP 20 1HB ASP 20 4.191 2.936 2.936 181 H PHE 21 H PHE 21 3.419 1.220 1.220 182 HA PHE 21 HA PHE 21 3.677 -1.076 -1.076 183 1HB PHE 21 2HB PHE 21 1.506 -0.339 -0.339 184 2HB PHE 21 1HB PHE 21 2.140 -0.623 -0.623 185 HD1 PHE 21 1HD PHE 21 1.203 -2.254 -2.254 186 HD2 PHE 21 2HD PHE 21 2.331 -2.827 -2.827 187 HE1 PHE 21 1HE PHE 21 0.617 -4.650 -4.650 188 HE2 PHE 21 2HE PHE 21 1.740 -5.229 -5.229 189 1HZ PHE 21 HZ PHE 21 0.880 -6.144 -6.144 190 H ILE 22 H ILE 22 4.189 -0.353 -0.353 191 HA ILE 22 HA ILE 22 5.476 -2.821 -2.821 192 HB ILE 22 HB ILE 22 5.726 -0.078 -0.078 193 1HG1 ILE 22 2HG1 ILE 22 3.958 -2.438 -2.438 194 2HG1 ILE 22 1HG1 ILE 22 3.411 -0.994 -0.994 195 1HG2 ILE 22 2HG2 ILE 22 7.358 -2.206 -2.206 196 2HG2 ILE 22 1HG2 ILE 22 6.041 -2.515 -2.515 197 3HG2 ILE 22 3HG2 ILE 22 6.923 -0.991 -0.991 198 1HD1 ILE 22 1HD1 ILE 22 4.493 0.232 0.232 199 2HD1 ILE 22 3HD1 ILE 22 4.197 -1.326 -1.326 200 3HD1 ILE 22 2HD1 ILE 22 2.854 -0.418 -0.418 201 H GLU 23 H GLU 23 6.624 0.211 0.211 202 HA GLU 23 HA GLU 23 9.438 -0.217 -0.217 203 1HB GLU 23 2HB GLU 23 8.284 1.910 1.910 204 2HB GLU 23 1HB GLU 23 7.887 1.172 1.172 205 1HG GLU 23 2HG GLU 23 10.225 0.947 0.947 206 2HG GLU 23 1HG GLU 23 10.716 1.458 1.458 207 H LYS 24 H LYS 24 7.104 -1.081 -1.081 208 HA LYS 24 HA LYS 24 9.128 -2.638 -2.638 209 1HB LYS 24 2HB LYS 24 6.217 -1.882 -1.882 210 2HB LYS 24 1HB LYS 24 7.053 -2.967 -2.967 211 1HG LYS 24 2HG LYS 24 8.280 -0.313 -0.313 212 2HG LYS 24 1HG LYS 24 7.006 -0.398 -0.398 213 1HD LYS 24 2HD LYS 24 8.290 -1.977 -1.977 214 2HD LYS 24 1HD LYS 24 9.518 -2.091 -2.091 215 1HE LYS 24 2HE LYS 24 10.574 -0.229 -0.229 216 2HE LYS 24 1HE LYS 24 9.054 0.687 0.687 217 1HZ LYS 24 3HZ LYS 24 9.751 -1.402 -1.402 218 2HZ LYS 24 2HZ LYS 24 10.093 0.245 0.245 219 3HZ LYS 24 1HZ LYS 24 8.484 -0.279 -0.279 220 H PHE 25 H PHE 25 7.580 -3.278 -3.278 221 HA PHE 25 HA PHE 25 6.517 -5.978 -5.978 222 1HB PHE 25 2HB PHE 25 5.174 -4.453 -4.453 223 2HB PHE 25 1HB PHE 25 6.537 -4.108 -4.108 224 HD1 PHE 25 2HD PHE 25 5.487 -7.481 -7.481 225 HD2 PHE 25 1HD PHE 25 5.666 -4.688 -4.688 226 HE1 PHE 25 2HE PHE 25 4.782 -9.272 -9.272 227 HE2 PHE 25 1HE PHE 25 4.956 -6.486 -6.486 228 1HZ PHE 25 HZ PHE 25 4.514 -8.776 -8.776 229 H LYS 26 H LYS 26 9.518 -4.732 -4.732 230 HA LYS 26 HA LYS 26 11.525 -5.685 -5.685 231 1HB LYS 26 2HB LYS 26 10.396 -7.669 -7.669 232 2HB LYS 26 1HB LYS 26 9.983 -8.265 -8.265 233 1HG LYS 26 2HG LYS 26 12.092 -9.266 -9.266 234 2HG LYS 26 1HG LYS 26 12.406 -8.116 -8.116 235 1HD LYS 26 2HD LYS 26 13.452 -6.604 -6.604 236 2HD LYS 26 1HD LYS 26 12.521 -7.106 -7.106 237 1HE LYS 26 2HE LYS 26 14.294 -9.197 -9.197 238 2HE LYS 26 1HE LYS 26 15.118 -7.822 -7.822 239 1HZ LYS 26 3HZ LYS 26 13.573 -8.065 -8.065 240 2HZ LYS 26 2HZ LYS 26 12.960 -9.484 -9.484 241 3HZ LYS 26 1HZ LYS 26 14.580 -9.414 -9.414 242 H GLY 27 H GLY 27 9.499 -4.480 -4.480 243 1HA GLY 27 2HA GLY 27 10.572 -5.398 -5.398 244 2HA GLY 27 1HA GLY 27 8.834 -5.626 -5.626 245 H ARG 28 H ARG 28 10.716 -2.980 -2.980 246 HA ARG 28 HA ARG 28 8.924 -0.913 -0.913 247 1HB ARG 28 2HB ARG 28 10.797 -0.832 -0.832 248 2HB ARG 28 1HB ARG 28 11.943 -0.798 -0.798 249 1HG ARG 28 2HG ARG 28 10.436 1.249 1.249 250 2HG ARG 28 1HG ARG 28 10.060 1.328 1.328 251 1HD ARG 28 2HD ARG 28 12.502 1.384 1.384 252 2HD ARG 28 1HD ARG 28 12.836 1.411 1.411 253 HE ARG 28 HE ARG 28 10.920 3.452 3.452 254 1HH1 ARG 28 1HH2 ARG 28 14.309 2.687 2.687 255 2HH1 ARG 28 2HH2 ARG 28 14.767 4.347 4.347 256 1HH2 ARG 28 1HH1 ARG 28 11.560 5.586 5.586 257 2HH2 ARG 28 2HH1 ARG 28 13.231 5.971 5.971 Start of MODEL 4 1 1H GLN 1 2HT GLN 1 -8.656 9.082 9.082 2 2H GLN 1 1HT GLN 1 -9.916 9.837 9.837 3 3H GLN 1 3HT GLN 1 -8.309 10.304 10.304 4 HA GLN 1 HA GLN 1 -7.788 8.225 8.225 5 1HB GLN 1 2HB GLN 1 -10.430 9.447 9.447 6 2HB GLN 1 1HB GLN 1 -9.415 8.433 8.433 7 1HG GLN 1 2HG GLN 1 -7.560 10.215 10.215 8 2HG GLN 1 1HG GLN 1 -8.990 11.240 11.240 9 1HE2 GLN 1 2HE2 GLN 1 -8.411 11.841 11.841 10 2HE2 GLN 1 1HE2 GLN 1 -8.266 12.489 12.489 11 H GLN 2 H GLN 2 -8.409 6.838 6.838 12 HA GLN 2 HA GLN 2 -10.011 4.624 4.624 13 1HB GLN 2 2HB GLN 2 -11.349 6.843 6.843 14 2HB GLN 2 1HB GLN 2 -11.454 5.432 5.432 15 1HG GLN 2 2HG GLN 2 -12.656 4.190 4.190 16 2HG GLN 2 1HG GLN 2 -12.015 5.095 5.095 17 1HE2 GLN 2 2HE2 GLN 2 -14.682 7.388 7.388 18 2HE2 GLN 2 1HE2 GLN 2 -13.318 6.763 6.763 19 H TYR 3 H TYR 3 -8.192 3.453 3.453 20 HA TYR 3 HA TYR 3 -7.547 3.566 3.566 21 1HB TYR 3 2HB TYR 3 -5.954 2.719 2.719 22 2HB TYR 3 1HB TYR 3 -5.352 2.634 2.634 23 HD1 TYR 3 2HD TYR 3 -6.810 4.952 4.952 24 HD2 TYR 3 1HD TYR 3 -4.455 4.550 4.550 25 HE1 TYR 3 2HE TYR 3 -6.326 7.370 7.370 26 HE2 TYR 3 1HE TYR 3 -3.948 6.982 6.982 27 HH TYR 3 HH TYR 3 -4.955 9.047 9.047 28 H THR 4 H THR 4 -8.739 2.037 2.037 29 HA THR 4 HA THR 4 -9.370 -0.534 -0.534 30 HB THR 4 HB THR 4 -9.811 0.430 0.430 31 HG1 THR 4 1HG THR 4 -11.720 1.290 1.290 32 1HG2 THR 4 1HG2 THR 4 -11.025 -1.711 -1.711 33 2HG2 THR 4 3HG2 THR 4 -11.890 -1.057 -1.057 34 3HG2 THR 4 2HG2 THR 4 -10.343 -1.871 -1.871 35 H ALA 5 H ALA 5 -6.682 0.624 0.624 36 HA ALA 5 HA ALA 5 -6.009 -1.526 -1.526 37 1HB ALA 5 2HB ALA 5 -4.730 0.791 0.791 38 2HB ALA 5 1HB ALA 5 -3.613 -0.525 -0.525 39 3HB ALA 5 3HB ALA 5 -4.569 0.203 0.203 40 H LYS 6 H LYS 6 -6.639 -3.434 -3.434 41 HA LYS 6 HA LYS 6 -5.256 -4.041 -4.041 42 1HB LYS 6 2HB LYS 6 -7.272 -5.214 -5.214 43 2HB LYS 6 1HB LYS 6 -6.293 -6.402 -6.402 44 1HG LYS 6 2HG LYS 6 -6.947 -5.568 -5.568 45 2HG LYS 6 1HG LYS 6 -7.588 -4.079 -4.079 46 1HD LYS 6 2HD LYS 6 -9.186 -5.688 -5.688 47 2HD LYS 6 1HD LYS 6 -8.767 -6.844 -6.844 48 1HE LYS 6 2HE LYS 6 -9.300 -4.652 -4.652 49 2HE LYS 6 1HE LYS 6 -10.424 -4.390 -4.390 50 1HZ LYS 6 1HZ LYS 6 -11.138 -6.707 -6.707 51 2HZ LYS 6 3HZ LYS 6 -10.122 -6.899 -6.899 52 3HZ LYS 6 2HZ LYS 6 -11.438 -5.827 -5.827 53 H ILE 7 H ILE 7 -3.061 -3.584 -3.584 54 HA ILE 7 HA ILE 7 -1.870 -5.139 -5.139 55 HB ILE 7 HB ILE 7 -0.792 -3.219 -3.219 56 1HG1 ILE 7 2HG1 ILE 7 0.903 -5.497 -5.497 57 2HG1 ILE 7 1HG1 ILE 7 0.728 -5.093 -5.093 58 1HG2 ILE 7 1HG2 ILE 7 -1.635 -4.137 -4.137 59 2HG2 ILE 7 3HG2 ILE 7 0.116 -3.943 -3.943 60 3HG2 ILE 7 2HG2 ILE 7 -0.903 -2.587 -2.587 61 1HD1 ILE 7 1HD1 ILE 7 1.430 -2.891 -2.891 62 2HD1 ILE 7 3HD1 ILE 7 2.690 -4.055 -4.055 63 3HD1 ILE 7 2HD1 ILE 7 1.906 -3.121 -3.121 64 H LYS 8 H LYS 8 -0.500 -5.915 -5.915 65 HA LYS 8 HA LYS 8 -0.440 -8.724 -8.724 66 1HB LYS 8 2HB LYS 8 1.086 -7.091 -7.091 67 2HB LYS 8 1HB LYS 8 0.043 -7.676 -7.676 68 1HG LYS 8 2HG LYS 8 1.230 -9.664 -9.664 69 2HG LYS 8 1HG LYS 8 2.252 -8.991 -8.991 70 1HD LYS 8 2HD LYS 8 0.350 -9.596 -9.596 71 2HD LYS 8 1HD LYS 8 -0.302 -10.574 -10.574 72 1HE LYS 8 2HE LYS 8 1.044 -12.144 -12.144 73 2HE LYS 8 1HE LYS 8 2.189 -11.511 -11.511 74 1HZ LYS 8 2HZ LYS 8 2.833 -9.807 -9.807 75 2HZ LYS 8 1HZ LYS 8 1.852 -10.575 -10.575 76 3HZ LYS 8 3HZ LYS 8 3.199 -11.384 -11.384 77 H GLY 9 H GLY 9 -2.597 -6.614 -6.614 78 1HA GLY 9 2HA GLY 9 -4.915 -7.779 -7.779 79 2HA GLY 9 1HA GLY 9 -4.027 -8.939 -8.939 80 H ARG 10 H ARG 10 -4.131 -5.370 -5.370 81 HA ARG 10 HA ARG 10 -4.920 -5.163 -5.163 82 1HB ARG 10 2HB ARG 10 -2.345 -5.420 -5.420 83 2HB ARG 10 1HB ARG 10 -2.443 -3.767 -3.767 84 1HG ARG 10 2HG ARG 10 -2.732 -2.872 -2.872 85 2HG ARG 10 1HG ARG 10 -3.824 -4.161 -4.161 86 1HD ARG 10 2HD ARG 10 -0.803 -4.457 -4.457 87 2HD ARG 10 1HD ARG 10 -1.683 -4.165 -4.165 88 HE ARG 10 HE ARG 10 -2.844 -6.391 -6.391 89 1HH1 ARG 10 1HH2 ARG 10 -0.108 -5.497 -5.497 90 2HH1 ARG 10 2HH2 ARG 10 0.114 -7.106 -7.106 91 1HH2 ARG 10 1HH1 ARG 10 -2.518 -8.457 -8.457 92 2HH2 ARG 10 2HH1 ARG 10 -1.233 -8.765 -8.765 93 H THR 11 H THR 11 -6.826 -3.950 -3.950 94 HA THR 11 HA THR 11 -6.626 -1.749 -1.749 95 HB THR 11 HB THR 11 -8.751 -2.808 -2.808 96 HG1 THR 11 1HG THR 11 -9.886 -0.864 -0.864 97 1HG2 THR 11 1HG2 THR 11 -7.696 -2.740 -2.740 98 2HG2 THR 11 3HG2 THR 11 -8.831 -1.391 -1.391 99 3HG2 THR 11 2HG2 THR 11 -9.403 -3.005 -3.005 100 H PHE 12 H PHE 12 -5.783 0.284 0.284 101 HA PHE 12 HA PHE 12 -4.584 0.884 0.884 102 1HB PHE 12 2HB PHE 12 -4.256 2.035 2.035 103 2HB PHE 12 1HB PHE 12 -3.311 2.529 2.529 104 HD1 PHE 12 1HD PHE 12 -4.016 -0.239 -0.239 105 HD2 PHE 12 2HD PHE 12 -1.640 1.060 1.060 106 HE1 PHE 12 1HE PHE 12 -2.432 -2.103 -2.103 107 HE2 PHE 12 2HE PHE 12 -0.085 -0.817 -0.817 108 1HZ PHE 12 HZ PHE 12 -0.471 -2.399 -2.399 109 H ARG 13 H ARG 13 -5.081 2.739 2.739 110 HA ARG 13 HA ARG 13 -7.654 4.034 4.034 111 1HB ARG 13 2HB ARG 13 -6.781 3.441 3.441 112 2HB ARG 13 1HB ARG 13 -5.443 4.566 4.566 113 1HG ARG 13 2HG ARG 13 -7.534 6.206 6.206 114 2HG ARG 13 1HG ARG 13 -8.295 5.117 5.117 115 1HD ARG 13 2HD ARG 13 -5.979 5.553 5.553 116 2HD ARG 13 1HD ARG 13 -6.095 7.084 7.084 117 HE ARG 13 HE ARG 13 -8.625 6.280 6.280 118 1HH1 ARG 13 1HH2 ARG 13 -5.592 7.944 7.944 119 2HH1 ARG 13 2HH2 ARG 13 -6.232 8.914 8.914 120 1HH2 ARG 13 1HH1 ARG 13 -9.409 7.556 7.556 121 2HH2 ARG 13 2HH1 ARG 13 -8.370 8.700 8.700 122 H ASN 14 H ASN 14 -4.230 4.873 4.873 123 HA ASN 14 HA ASN 14 -5.021 7.347 7.347 124 1HB ASN 14 2HB ASN 14 -3.187 8.512 8.512 125 2HB ASN 14 1HB ASN 14 -4.296 7.828 7.828 126 1HD2 ASN 14 2HD2 ASN 14 -1.885 5.617 5.617 127 2HD2 ASN 14 1HD2 ASN 14 -3.508 6.116 6.116 128 H GLU 15 H GLU 15 -3.114 8.134 8.134 129 HA GLU 15 HA GLU 15 -2.112 5.959 5.959 130 1HB GLU 15 2HB GLU 15 -2.740 8.217 8.217 131 2HB GLU 15 1HB GLU 15 -1.411 8.906 8.906 132 1HG GLU 15 2HG GLU 15 0.067 7.207 7.207 133 2HG GLU 15 1HG GLU 15 -1.293 7.177 7.177 134 H LYS 16 H LYS 16 -0.687 8.116 8.116 135 HA LYS 16 HA LYS 16 2.042 7.588 7.588 136 1HB LYS 16 2HB LYS 16 0.693 9.094 9.094 137 2HB LYS 16 1HB LYS 16 0.706 7.686 7.686 138 1HG LYS 16 2HG LYS 16 2.652 8.756 8.756 139 2HG LYS 16 1HG LYS 16 3.288 7.677 7.677 140 1HD LYS 16 2HD LYS 16 3.237 9.465 9.465 141 2HD LYS 16 1HD LYS 16 2.455 10.549 10.549 142 1HE LYS 16 2HE LYS 16 5.065 9.295 9.295 143 2HE LYS 16 1HE LYS 16 5.081 10.667 10.667 144 1HZ LYS 16 3HZ LYS 16 3.582 11.840 11.840 145 2HZ LYS 16 2HZ LYS 16 3.764 10.565 10.565 146 3HZ LYS 16 1HZ LYS 16 5.104 11.516 11.516 147 H GLU 17 H GLU 17 -0.362 5.648 5.648 148 HA GLU 17 HA GLU 17 1.555 3.644 3.644 149 1HB GLU 17 2HB GLU 17 -1.044 4.353 4.353 150 2HB GLU 17 1HB GLU 17 -1.284 2.875 2.875 151 1HG GLU 17 2HG GLU 17 0.505 1.817 1.817 152 2HG GLU 17 1HG GLU 17 0.319 3.232 3.232 153 H LEU 18 H LEU 18 -0.880 3.767 3.767 154 HA LEU 18 HA LEU 18 -0.313 1.247 1.247 155 1HB LEU 18 2HB LEU 18 -2.231 2.602 2.602 156 2HB LEU 18 1HB LEU 18 -1.194 3.935 3.935 157 HG LEU 18 HG LEU 18 -0.335 2.645 2.645 158 1HD1 LEU 18 3HD1 LEU 18 -0.448 0.408 0.408 159 2HD1 LEU 18 2HD1 LEU 18 -2.183 0.401 0.401 160 3HD1 LEU 18 1HD1 LEU 18 -1.039 0.379 0.379 161 1HD2 LEU 18 2HD2 LEU 18 -3.346 2.589 2.589 162 2HD2 LEU 18 1HD2 LEU 18 -2.366 3.832 3.832 163 3HD2 LEU 18 3HD2 LEU 18 -2.522 2.238 2.238 164 H ARG 19 H ARG 19 1.417 4.297 4.297 165 HA ARG 19 HA ARG 19 3.308 3.472 3.472 166 1HB ARG 19 2HB ARG 19 2.523 5.808 5.808 167 2HB ARG 19 1HB ARG 19 3.140 5.866 5.866 168 1HG ARG 19 2HG ARG 19 5.434 5.356 5.356 169 2HG ARG 19 1HG ARG 19 4.755 5.556 5.556 170 1HD ARG 19 2HD ARG 19 5.284 7.763 7.763 171 2HD ARG 19 1HD ARG 19 3.882 7.842 7.842 172 HE ARG 19 HE ARG 19 5.839 6.857 6.857 173 1HH1 ARG 19 1HH2 ARG 19 5.729 9.610 9.610 174 2HH1 ARG 19 2HH2 ARG 19 6.854 10.519 10.519 175 1HH2 ARG 19 1HH1 ARG 19 7.286 8.073 8.073 176 2HH2 ARG 19 2HH1 ARG 19 7.725 9.663 9.663 177 H ASP 20 H ASP 20 3.044 3.610 3.610 178 HA ASP 20 HA ASP 20 5.907 2.941 2.941 179 1HB ASP 20 2HB ASP 20 3.532 3.645 3.645 180 2HB ASP 20 1HB ASP 20 4.921 2.860 2.860 181 H PHE 21 H PHE 21 3.477 1.131 1.131 182 HA PHE 21 HA PHE 21 3.676 -1.185 -1.185 183 1HB PHE 21 2HB PHE 21 1.564 -0.503 -0.503 184 2HB PHE 21 1HB PHE 21 2.354 -0.769 -0.769 185 HD1 PHE 21 2HD PHE 21 1.232 -2.432 -2.432 186 HD2 PHE 21 1HD PHE 21 2.650 -2.957 -2.957 187 HE1 PHE 21 2HE PHE 21 0.705 -4.847 -4.847 188 HE2 PHE 21 1HE PHE 21 2.118 -5.377 -5.377 189 1HZ PHE 21 HZ PHE 21 1.145 -6.323 -6.323 190 H ILE 22 H ILE 22 4.189 -0.614 -0.614 191 HA ILE 22 HA ILE 22 5.787 -2.875 -2.875 192 HB ILE 22 HB ILE 22 5.612 -0.107 -0.107 193 1HG1 ILE 22 2HG1 ILE 22 4.736 -2.686 -2.686 194 2HG1 ILE 22 1HG1 ILE 22 3.732 -1.927 -1.927 195 1HG2 ILE 22 1HG2 ILE 22 7.227 -2.486 -2.486 196 2HG2 ILE 22 3HG2 ILE 22 6.694 -1.226 -1.226 197 3HG2 ILE 22 2HG2 ILE 22 7.776 -0.825 -0.825 198 1HD1 ILE 22 1HD1 ILE 22 4.754 -0.413 -0.413 199 2HD1 ILE 22 3HD1 ILE 22 3.214 -1.272 -1.272 200 3HD1 ILE 22 2HD1 ILE 22 3.475 0.063 0.063 201 H GLU 23 H GLU 23 6.608 0.216 0.216 202 HA GLU 23 HA GLU 23 9.467 -0.026 -0.026 203 1HB GLU 23 2HB GLU 23 8.082 2.026 2.026 204 2HB GLU 23 1HB GLU 23 7.744 1.303 1.303 205 1HG GLU 23 2HG GLU 23 10.023 1.395 1.395 206 2HG GLU 23 1HG GLU 23 10.568 1.687 1.687 207 H LYS 24 H LYS 24 6.983 -1.042 -1.042 208 HA LYS 24 HA LYS 24 8.986 -2.550 -2.550 209 1HB LYS 24 2HB LYS 24 7.262 -0.983 -0.983 210 2HB LYS 24 1HB LYS 24 6.013 -2.086 -2.086 211 1HG LYS 24 2HG LYS 24 6.786 -3.855 -3.855 212 2HG LYS 24 1HG LYS 24 8.292 -3.009 -3.009 213 1HD LYS 24 2HD LYS 24 5.753 -1.606 -1.606 214 2HD LYS 24 1HD LYS 24 6.212 -2.978 -2.978 215 1HE LYS 24 2HE LYS 24 8.588 -1.788 -1.788 216 2HE LYS 24 1HE LYS 24 7.609 -0.348 -0.348 217 1HZ LYS 24 3HZ LYS 24 7.042 -2.276 -2.276 218 2HZ LYS 24 2HZ LYS 24 7.842 -0.792 -0.792 219 3HZ LYS 24 1HZ LYS 24 6.226 -0.822 -0.822 220 H PHE 25 H PHE 25 7.856 -3.234 -3.234 221 HA PHE 25 HA PHE 25 7.104 -6.041 -6.041 222 1HB PHE 25 2HB PHE 25 4.996 -4.964 -4.964 223 2HB PHE 25 1HB PHE 25 5.607 -3.971 -3.971 224 HD1 PHE 25 2HD PHE 25 5.909 -7.643 -7.643 225 HD2 PHE 25 1HD PHE 25 4.374 -4.487 -4.487 226 HE1 PHE 25 2HE PHE 25 5.200 -9.320 -9.320 227 HE2 PHE 25 1HE PHE 25 3.644 -6.180 -6.180 228 1HZ PHE 25 HZ PHE 25 4.054 -8.594 -8.594 229 H LYS 26 H LYS 26 9.641 -4.985 -4.985 230 HA LYS 26 HA LYS 26 9.896 -5.597 -5.597 231 1HB LYS 26 2HB LYS 26 11.115 -3.678 -3.678 232 2HB LYS 26 1HB LYS 26 11.921 -4.823 -4.823 233 1HG LYS 26 2HG LYS 26 13.529 -4.784 -4.784 234 2HG LYS 26 1HG LYS 26 12.471 -5.965 -5.965 235 1HD LYS 26 2HD LYS 26 11.510 -4.341 -4.341 236 2HD LYS 26 1HD LYS 26 12.116 -3.003 -3.003 237 1HE LYS 26 2HE LYS 26 14.287 -3.194 -3.194 238 2HE LYS 26 1HE LYS 26 14.080 -4.908 -4.908 239 1HZ LYS 26 2HZ LYS 26 12.402 -4.227 -4.227 240 2HZ LYS 26 1HZ LYS 26 12.750 -2.597 -2.597 241 3HZ LYS 26 3HZ LYS 26 13.938 -3.596 -3.596 242 H GLY 27 H GLY 27 8.878 -7.702 -7.702 243 1HA GLY 27 2HA GLY 27 9.289 -10.014 -10.014 244 2HA GLY 27 1HA GLY 27 11.028 -9.679 -9.679 245 H ARG 28 H ARG 28 8.989 -7.790 -7.790 246 HA ARG 28 HA ARG 28 8.940 -7.552 -7.552 247 1HB ARG 28 2HB ARG 28 7.750 -9.813 -9.813 248 2HB ARG 28 1HB ARG 28 9.112 -10.551 -10.551 249 1HG ARG 28 2HG ARG 28 8.411 -9.827 -9.827 250 2HG ARG 28 1HG ARG 28 7.792 -8.302 -8.302 251 1HD ARG 28 2HD ARG 28 5.907 -9.688 -9.688 252 2HD ARG 28 1HD ARG 28 6.442 -11.013 -11.013 253 HE ARG 28 HE ARG 28 6.284 -8.889 -8.889 254 1HH1 ARG 28 1HH2 ARG 28 4.046 -10.247 -10.247 255 2HH1 ARG 28 2HH2 ARG 28 2.656 -9.762 -9.762 256 1HH2 ARG 28 1HH1 ARG 28 4.460 -8.280 -8.280 257 2HH2 ARG 28 2HH1 ARG 28 2.886 -8.659 -8.659 Start of MODEL 5 1 1H GLN 1 1HT GLN 1 -13.730 7.181 7.181 2 2H GLN 1 3HT GLN 1 -14.727 5.811 5.811 3 3H GLN 1 2HT GLN 1 -13.204 5.715 5.715 4 HA GLN 1 HA GLN 1 -13.157 4.692 4.692 5 1HB GLN 1 2HB GLN 1 -15.008 6.523 6.523 6 2HB GLN 1 1HB GLN 1 -13.604 7.425 7.425 7 1HG GLN 1 2HG GLN 1 -13.015 5.714 5.714 8 2HG GLN 1 1HG GLN 1 -14.142 4.568 4.568 9 1HE2 GLN 1 2HE2 GLN 1 -16.353 5.544 5.544 10 2HE2 GLN 1 1HE2 GLN 1 -15.359 4.306 4.306 11 H GLN 2 H GLN 2 -11.251 5.507 5.507 12 HA GLN 2 HA GLN 2 -9.420 7.500 7.500 13 1HB GLN 2 2HB GLN 2 -9.635 5.656 5.656 14 2HB GLN 2 1HB GLN 2 -7.993 6.082 6.082 15 1HG GLN 2 2HG GLN 2 -8.261 8.307 8.307 16 2HG GLN 2 1HG GLN 2 -9.987 8.294 8.294 17 1HE2 GLN 2 2HE2 GLN 2 -8.854 7.883 7.883 18 2HE2 GLN 2 1HE2 GLN 2 -7.837 8.452 8.452 19 H TYR 3 H TYR 3 -8.428 4.171 4.171 20 HA TYR 3 HA TYR 3 -7.386 3.868 3.868 21 1HB TYR 3 2HB TYR 3 -5.989 3.990 3.990 22 2HB TYR 3 1HB TYR 3 -5.421 2.763 2.763 23 HD1 TYR 3 1HD TYR 3 -6.320 6.382 6.382 24 HD2 TYR 3 2HD TYR 3 -3.987 3.347 3.347 25 HE1 TYR 3 1HE TYR 3 -5.198 8.125 8.125 26 HE2 TYR 3 2HE TYR 3 -2.839 5.094 5.094 27 HH TYR 3 HH TYR 3 -3.979 8.316 8.316 28 H THR 4 H THR 4 -8.567 2.162 2.162 29 HA THR 4 HA THR 4 -9.145 -0.149 -0.149 30 HB THR 4 HB THR 4 -9.844 0.422 0.422 31 HG1 THR 4 1HG THR 4 -10.892 1.981 1.981 32 1HG2 THR 4 3HG2 THR 4 -10.682 -1.621 -1.621 33 2HG2 THR 4 2HG2 THR 4 -11.854 -1.080 -1.080 34 3HG2 THR 4 1HG2 THR 4 -10.342 -1.826 -1.826 35 H ALA 5 H ALA 5 -6.613 0.804 0.804 36 HA ALA 5 HA ALA 5 -5.895 -1.276 -1.276 37 1HB ALA 5 1HB ALA 5 -4.757 0.988 0.988 38 2HB ALA 5 3HB ALA 5 -3.825 -0.130 -0.130 39 3HB ALA 5 2HB ALA 5 -3.803 -0.285 -0.285 40 H LYS 6 H LYS 6 -6.434 -3.369 -3.369 41 HA LYS 6 HA LYS 6 -5.475 -4.339 -4.339 42 1HB LYS 6 2HB LYS 6 -6.551 -6.435 -6.435 43 2HB LYS 6 1HB LYS 6 -7.619 -5.049 -5.049 44 1HG LYS 6 2HG LYS 6 -5.947 -5.399 -5.399 45 2HG LYS 6 1HG LYS 6 -6.827 -6.883 -6.883 46 1HD LYS 6 2HD LYS 6 -8.866 -5.232 -5.232 47 2HD LYS 6 1HD LYS 6 -7.898 -4.171 -4.171 48 1HE LYS 6 2HE LYS 6 -8.084 -6.974 -6.974 49 2HE LYS 6 1HE LYS 6 -9.599 -6.053 -6.053 50 1HZ LYS 6 1HZ LYS 6 -6.999 -5.018 -5.018 51 2HZ LYS 6 3HZ LYS 6 -8.167 -5.735 -5.735 52 3HZ LYS 6 2HZ LYS 6 -8.526 -4.293 -4.293 53 H ILE 7 H ILE 7 -3.160 -3.632 -3.632 54 HA ILE 7 HA ILE 7 -1.731 -5.056 -5.056 55 HB ILE 7 HB ILE 7 -0.821 -3.115 -3.115 56 1HG1 ILE 7 2HG1 ILE 7 0.891 -5.358 -5.358 57 2HG1 ILE 7 1HG1 ILE 7 0.826 -4.905 -4.905 58 1HG2 ILE 7 2HG2 ILE 7 -1.825 -4.169 -4.169 59 2HG2 ILE 7 1HG2 ILE 7 -0.095 -3.907 -3.907 60 3HG2 ILE 7 3HG2 ILE 7 -1.132 -2.575 -2.575 61 1HD1 ILE 7 2HD1 ILE 7 1.310 -2.757 -2.757 62 2HD1 ILE 7 1HD1 ILE 7 2.639 -3.846 -3.846 63 3HD1 ILE 7 3HD1 ILE 7 1.882 -2.877 -2.877 64 H LYS 8 H LYS 8 -0.567 -5.875 -5.875 65 HA LYS 8 HA LYS 8 -0.239 -8.630 -8.630 66 1HB LYS 8 2HB LYS 8 0.071 -6.807 -6.807 67 2HB LYS 8 1HB LYS 8 -0.247 -8.480 -8.480 68 1HG LYS 8 2HG LYS 8 1.753 -8.078 -8.078 69 2HG LYS 8 1HG LYS 8 2.240 -7.548 -7.548 70 1HD LYS 8 2HD LYS 8 2.004 -9.705 -9.705 71 2HD LYS 8 1HD LYS 8 0.985 -10.257 -10.257 72 1HE LYS 8 2HE LYS 8 3.677 -9.346 -9.346 73 2HE LYS 8 1HE LYS 8 3.658 -10.809 -10.809 74 1HZ LYS 8 2HZ LYS 8 1.949 -11.738 -11.738 75 2HZ LYS 8 1HZ LYS 8 1.965 -10.343 -10.343 76 3HZ LYS 8 3HZ LYS 8 3.327 -11.352 -11.352 77 H GLY 9 H GLY 9 -2.905 -6.771 -6.771 78 1HA GLY 9 2HA GLY 9 -5.078 -8.187 -8.187 79 2HA GLY 9 1HA GLY 9 -4.384 -9.213 -9.213 80 H ARG 10 H ARG 10 -4.654 -5.656 -5.656 81 HA ARG 10 HA ARG 10 -6.409 -5.459 -5.459 82 1HB ARG 10 2HB ARG 10 -4.660 -3.944 -3.944 83 2HB ARG 10 1HB ARG 10 -4.376 -5.686 -5.686 84 1HG ARG 10 2HG ARG 10 -3.197 -4.553 -4.553 85 2HG ARG 10 1HG ARG 10 -2.632 -3.690 -3.690 86 1HD ARG 10 2HD ARG 10 -2.503 -6.700 -6.700 87 2HD ARG 10 1HD ARG 10 -1.129 -5.574 -5.574 88 HE ARG 10 HE ARG 10 -2.333 -5.035 -5.035 89 1HH1 ARG 10 1HH2 ARG 10 -1.208 -7.973 -7.973 90 2HH1 ARG 10 2HH2 ARG 10 -0.845 -8.737 -8.737 91 1HH2 ARG 10 1HH1 ARG 10 -1.849 -6.063 -6.063 92 2HH2 ARG 10 2HH1 ARG 10 -1.204 -7.671 -7.671 93 H THR 11 H THR 11 -7.588 -3.596 -3.596 94 HA THR 11 HA THR 11 -7.133 -1.637 -1.637 95 HB THR 11 HB THR 11 -9.230 -0.692 -0.692 96 HG1 THR 11 1HG THR 11 -9.285 -1.802 -1.802 97 1HG2 THR 11 3HG2 THR 11 -9.049 -2.115 -2.115 98 2HG2 THR 11 2HG2 THR 11 -9.670 -3.413 -3.413 99 3HG2 THR 11 1HG2 THR 11 -10.613 -1.939 -1.939 100 H PHE 12 H PHE 12 -5.923 0.243 0.243 101 HA PHE 12 HA PHE 12 -4.944 0.627 0.627 102 1HB PHE 12 2HB PHE 12 -4.312 1.748 1.748 103 2HB PHE 12 1HB PHE 12 -3.535 2.353 2.353 104 HD1 PHE 12 1HD PHE 12 -4.340 -0.910 -0.910 105 HD2 PHE 12 2HD PHE 12 -1.612 1.296 1.296 106 HE1 PHE 12 1HE PHE 12 -2.777 -2.806 -2.806 107 HE2 PHE 12 2HE PHE 12 -0.044 -0.629 -0.629 108 1HZ PHE 12 HZ PHE 12 -0.629 -2.678 -2.678 109 H ARG 13 H ARG 13 -5.160 2.584 2.584 110 HA ARG 13 HA ARG 13 -7.691 3.996 3.996 111 1HB ARG 13 2HB ARG 13 -6.209 3.283 3.283 112 2HB ARG 13 1HB ARG 13 -5.542 4.898 4.898 113 1HG ARG 13 2HG ARG 13 -7.989 5.701 5.701 114 2HG ARG 13 1HG ARG 13 -8.402 4.126 4.126 115 1HD ARG 13 2HD ARG 13 -6.330 4.915 4.915 116 2HD ARG 13 1HD ARG 13 -7.161 6.449 6.449 117 HE ARG 13 HE ARG 13 -8.257 4.215 4.215 118 1HH1 ARG 13 1HH2 ARG 13 -9.060 6.880 6.880 119 2HH1 ARG 13 2HH2 ARG 13 -10.677 7.001 7.001 120 1HH2 ARG 13 1HH1 ARG 13 -10.358 4.408 4.408 121 2HH2 ARG 13 2HH1 ARG 13 -11.406 5.617 5.617 122 H ASN 14 H ASN 14 -4.375 4.548 4.548 123 HA ASN 14 HA ASN 14 -5.146 7.012 7.012 124 1HB ASN 14 2HB ASN 14 -3.492 8.386 8.386 125 2HB ASN 14 1HB ASN 14 -4.727 7.752 7.752 126 1HD2 ASN 14 2HD2 ASN 14 -2.358 6.106 6.106 127 2HD2 ASN 14 1HD2 ASN 14 -3.918 6.757 6.757 128 H GLU 15 H GLU 15 -3.248 7.864 7.864 129 HA GLU 15 HA GLU 15 -1.903 5.781 5.781 130 1HB GLU 15 2HB GLU 15 -2.538 8.234 8.234 131 2HB GLU 15 1HB GLU 15 -0.991 8.640 8.640 132 1HG GLU 15 2HG GLU 15 0.156 7.079 7.079 133 2HG GLU 15 1HG GLU 15 -1.391 6.684 6.684 134 H LYS 16 H LYS 16 -0.845 7.968 7.968 135 HA LYS 16 HA LYS 16 1.905 7.572 7.572 136 1HB LYS 16 2HB LYS 16 0.250 8.929 8.929 137 2HB LYS 16 1HB LYS 16 0.236 7.492 7.492 138 1HG LYS 16 2HG LYS 16 2.056 8.455 8.455 139 2HG LYS 16 1HG LYS 16 2.920 7.799 7.799 140 1HD LYS 16 2HD LYS 16 2.880 9.867 9.867 141 2HD LYS 16 1HD LYS 16 1.608 10.515 10.515 142 1HE LYS 16 2HE LYS 16 3.118 10.698 10.698 143 2HE LYS 16 1HE LYS 16 4.383 9.802 9.802 144 1HZ LYS 16 1HZ LYS 16 4.345 11.523 11.523 145 2HZ LYS 16 3HZ LYS 16 3.200 12.401 12.401 146 3HZ LYS 16 2HZ LYS 16 4.764 12.171 12.171 147 H GLU 17 H GLU 17 -0.574 5.430 5.430 148 HA GLU 17 HA GLU 17 1.364 3.527 3.527 149 1HB GLU 17 2HB GLU 17 -1.602 3.314 3.314 150 2HB GLU 17 1HB GLU 17 -0.701 2.148 2.148 151 1HG GLU 17 2HG GLU 17 -0.523 5.016 5.016 152 2HG GLU 17 1HG GLU 17 -2.039 4.175 4.175 153 H LEU 18 H LEU 18 -0.833 3.478 3.478 154 HA LEU 18 HA LEU 18 0.079 1.032 1.032 155 1HB LEU 18 2HB LEU 18 -1.887 2.390 2.390 156 2HB LEU 18 1HB LEU 18 -0.780 3.601 3.601 157 HG LEU 18 HG LEU 18 0.208 1.842 1.842 158 1HD1 LEU 18 3HD1 LEU 18 -1.939 0.197 0.197 159 2HD1 LEU 18 2HD1 LEU 18 -1.331 -0.226 -0.226 160 3HD1 LEU 18 1HD1 LEU 18 -0.233 -0.193 -0.193 161 1HD2 LEU 18 1HD2 LEU 18 -1.897 3.356 3.356 162 2HD2 LEU 18 3HD2 LEU 18 -1.442 2.074 2.074 163 3HD2 LEU 18 2HD2 LEU 18 -2.755 1.815 1.815 164 H ARG 19 H ARG 19 1.548 4.198 4.198 165 HA ARG 19 HA ARG 19 3.625 3.646 3.646 166 1HB ARG 19 2HB ARG 19 2.684 5.896 5.896 167 2HB ARG 19 1HB ARG 19 3.155 5.868 5.868 168 1HG ARG 19 2HG ARG 19 5.371 5.303 5.303 169 2HG ARG 19 1HG ARG 19 4.686 6.920 6.920 170 1HD ARG 19 2HD ARG 19 5.354 7.573 7.573 171 2HD ARG 19 1HD ARG 19 5.236 5.928 5.928 172 HE ARG 19 HE ARG 19 7.278 6.109 6.109 173 1HH1 ARG 19 1HH2 ARG 19 6.615 6.747 6.747 174 2HH1 ARG 19 2HH2 ARG 19 8.279 6.618 6.618 175 1HH2 ARG 19 1HH1 ARG 19 9.416 5.949 5.949 176 2HH2 ARG 19 2HH1 ARG 19 9.848 6.170 6.170 177 H ASP 20 H ASP 20 3.158 3.474 3.474 178 HA ASP 20 HA ASP 20 6.059 2.880 2.880 179 1HB ASP 20 2HB ASP 20 4.596 4.491 4.491 180 2HB ASP 20 1HB ASP 20 3.882 3.032 3.032 181 H PHE 21 H PHE 21 3.697 1.060 1.060 182 HA PHE 21 HA PHE 21 3.911 -1.229 -1.229 183 1HB PHE 21 2HB PHE 21 1.751 -0.502 -0.502 184 2HB PHE 21 1HB PHE 21 2.443 -0.889 -0.889 185 HD1 PHE 21 2HD PHE 21 2.923 -3.200 -3.200 186 HD2 PHE 21 1HD PHE 21 1.171 -2.254 -2.254 187 HE1 PHE 21 2HE PHE 21 2.346 -5.588 -5.588 188 HE2 PHE 21 1HE PHE 21 0.604 -4.638 -4.638 189 1HZ PHE 21 HZ PHE 21 1.183 -6.310 -6.310 190 H ILE 22 H ILE 22 4.382 -0.573 -0.573 191 HA ILE 22 HA ILE 22 5.850 -2.970 -2.970 192 HB ILE 22 HB ILE 22 5.828 -0.293 -0.293 193 1HG1 ILE 22 2HG1 ILE 22 4.262 -2.844 -2.844 194 2HG1 ILE 22 1HG1 ILE 22 3.611 -1.393 -1.393 195 1HG2 ILE 22 2HG2 ILE 22 7.154 -2.884 -2.884 196 2HG2 ILE 22 1HG2 ILE 22 6.309 -2.143 -2.143 197 3HG2 ILE 22 3HG2 ILE 22 7.589 -1.260 -1.260 198 1HD1 ILE 22 3HD1 ILE 22 4.944 -0.944 -0.944 199 2HD1 ILE 22 2HD1 ILE 22 3.468 -1.906 -1.906 200 3HD1 ILE 22 1HD1 ILE 22 3.430 -0.284 -0.284 201 H GLU 23 H GLU 23 6.755 0.212 0.212 202 HA GLU 23 HA GLU 23 9.593 0.010 0.010 203 1HB GLU 23 2HB GLU 23 8.299 2.082 2.082 204 2HB GLU 23 1HB GLU 23 7.943 1.430 1.430 205 1HG GLU 23 2HG GLU 23 9.817 2.667 2.667 206 2HG GLU 23 1HG GLU 23 10.602 1.156 1.156 207 H LYS 24 H LYS 24 7.379 -0.852 -0.852 208 HA LYS 24 HA LYS 24 9.533 -2.109 -2.109 209 1HB LYS 24 2HB LYS 24 7.705 -0.742 -0.742 210 2HB LYS 24 1HB LYS 24 6.520 -1.891 -1.891 211 1HG LYS 24 2HG LYS 24 6.814 -3.217 -3.217 212 2HG LYS 24 1HG LYS 24 8.538 -3.348 -3.348 213 1HD LYS 24 2HD LYS 24 8.705 -2.311 -2.311 214 2HD LYS 24 1HD LYS 24 8.498 -0.866 -0.866 215 1HE LYS 24 2HE LYS 24 5.883 -1.608 -1.608 216 2HE LYS 24 1HE LYS 24 6.650 -2.063 -2.063 217 1HZ LYS 24 1HZ LYS 24 7.785 0.148 0.148 218 2HZ LYS 24 3HZ LYS 24 6.769 0.569 0.569 219 3HZ LYS 24 2HZ LYS 24 6.105 0.227 0.227 220 H PHE 25 H PHE 25 8.028 -3.082 -3.082 221 HA PHE 25 HA PHE 25 7.287 -5.825 -5.825 222 1HB PHE 25 2HB PHE 25 5.741 -4.596 -4.596 223 2HB PHE 25 1HB PHE 25 7.034 -4.088 -4.088 224 HD1 PHE 25 2HD PHE 25 6.587 -7.549 -7.549 225 HD2 PHE 25 1HD PHE 25 6.162 -4.856 -4.856 226 HE1 PHE 25 2HE PHE 25 6.153 -9.472 -9.472 227 HE2 PHE 25 1HE PHE 25 5.725 -6.793 -6.793 228 1HZ PHE 25 HZ PHE 25 5.720 -9.100 -9.100 229 H LYS 26 H LYS 26 8.859 -4.694 -4.694 230 HA LYS 26 HA LYS 26 11.482 -5.685 -5.685 231 1HB LYS 26 2HB LYS 26 9.462 -7.724 -7.724 232 2HB LYS 26 1HB LYS 26 10.544 -7.777 -7.777 233 1HG LYS 26 2HG LYS 26 12.489 -7.920 -7.920 234 2HG LYS 26 1HG LYS 26 11.436 -7.804 -7.804 235 1HD LYS 26 2HD LYS 26 11.541 -10.090 -10.090 236 2HD LYS 26 1HD LYS 26 10.252 -9.874 -9.874 237 1HE LYS 26 2HE LYS 26 11.741 -10.128 -10.128 238 2HE LYS 26 1HE LYS 26 13.169 -9.872 -9.872 239 1HZ LYS 26 3HZ LYS 26 11.244 -12.096 -12.096 240 2HZ LYS 26 2HZ LYS 26 12.678 -12.256 -12.256 241 3HZ LYS 26 1HZ LYS 26 12.746 -11.886 -11.886 242 H GLY 27 H GLY 27 8.805 -5.373 -5.373 243 1HA GLY 27 2HA GLY 27 10.307 -5.179 -5.179 244 2HA GLY 27 1HA GLY 27 8.676 -4.546 -4.546 245 H ARG 28 H ARG 28 9.335 -2.768 -2.768 246 HA ARG 28 HA ARG 28 9.981 -0.514 -0.514 247 1HB ARG 28 2HB ARG 28 12.170 -2.071 -2.071 248 2HB ARG 28 1HB ARG 28 12.413 -0.999 -0.999 249 1HG ARG 28 2HG ARG 28 12.205 0.964 0.964 250 2HG ARG 28 1HG ARG 28 11.920 -0.090 -0.090 251 1HD ARG 28 2HD ARG 28 14.139 -0.908 -0.908 252 2HD ARG 28 1HD ARG 28 14.420 -0.374 -0.374 253 HE ARG 28 HE ARG 28 13.782 1.965 1.965 254 1HH1 ARG 28 1HH2 ARG 28 16.188 -0.547 -0.547 255 2HH1 ARG 28 2HH2 ARG 28 17.339 0.524 0.524 256 1HH2 ARG 28 1HH1 ARG 28 15.301 3.314 3.314 257 2HH2 ARG 28 2HH1 ARG 28 16.844 2.687 2.687 Start of MODEL 6 1 1H GLN 1 2HT GLN 1 -14.932 2.603 2.603 2 2H GLN 1 1HT GLN 1 -15.096 0.919 0.919 3 3H GLN 1 3HT GLN 1 -13.817 1.722 1.722 4 HA GLN 1 HA GLN 1 -13.019 0.576 0.576 5 1HB GLN 1 2HB GLN 1 -15.477 1.913 1.913 6 2HB GLN 1 1HB GLN 1 -14.127 1.974 1.974 7 1HG GLN 1 2HG GLN 1 -14.019 -0.349 -0.349 8 2HG GLN 1 1HG GLN 1 -14.808 -0.623 -0.623 9 1HE2 GLN 1 2HE2 GLN 1 -17.099 -0.841 -0.841 10 2HE2 GLN 1 1HE2 GLN 1 -15.435 -1.170 -1.170 11 H GLN 2 H GLN 2 -11.169 1.737 1.737 12 HA GLN 2 HA GLN 2 -10.874 4.616 4.616 13 1HB GLN 2 2HB GLN 2 -9.217 2.297 2.297 14 2HB GLN 2 1HB GLN 2 -8.411 3.821 3.821 15 1HG GLN 2 2HG GLN 2 -8.953 3.996 3.996 16 2HG GLN 2 1HG GLN 2 -10.210 4.926 4.926 17 1HE2 GLN 2 2HE2 GLN 2 -12.824 2.734 2.734 18 2HE2 GLN 2 1HE2 GLN 2 -12.384 4.092 4.092 19 H TYR 3 H TYR 3 -8.517 2.204 2.204 20 HA TYR 3 HA TYR 3 -8.579 3.562 3.562 21 1HB TYR 3 2HB TYR 3 -6.407 2.438 2.438 22 2HB TYR 3 1HB TYR 3 -6.153 2.578 2.578 23 HD1 TYR 3 1HD TYR 3 -7.592 4.621 4.621 24 HD2 TYR 3 2HD TYR 3 -5.160 4.555 4.555 25 HE1 TYR 3 1HE TYR 3 -7.159 7.045 7.045 26 HE2 TYR 3 2HE TYR 3 -4.718 6.973 6.973 27 HH TYR 3 HH TYR 3 -5.487 8.693 8.693 28 H THR 4 H THR 4 -9.323 2.275 2.275 29 HA THR 4 HA THR 4 -9.903 -0.527 -0.527 30 HB THR 4 HB THR 4 -9.746 1.145 1.145 31 HG1 THR 4 1HG THR 4 -11.275 2.171 2.171 32 1HG2 THR 4 2HG2 THR 4 -10.823 -1.556 -1.556 33 2HG2 THR 4 1HG2 THR 4 -11.736 -0.566 -0.566 34 3HG2 THR 4 3HG2 THR 4 -10.060 -0.992 -0.992 35 H ALA 5 H ALA 5 -6.974 1.028 1.028 36 HA ALA 5 HA ALA 5 -5.770 -0.659 -0.659 37 1HB ALA 5 1HB ALA 5 -5.008 1.320 1.320 38 2HB ALA 5 3HB ALA 5 -3.757 0.101 0.101 39 3HB ALA 5 2HB ALA 5 -4.343 1.058 1.058 40 H LYS 6 H LYS 6 -6.469 -2.850 -2.850 41 HA LYS 6 HA LYS 6 -5.484 -4.006 -4.006 42 1HB LYS 6 2HB LYS 6 -6.760 -5.992 -5.992 43 2HB LYS 6 1HB LYS 6 -7.748 -4.533 -4.533 44 1HG LYS 6 2HG LYS 6 -7.901 -4.464 -4.464 45 2HG LYS 6 1HG LYS 6 -6.264 -5.074 -5.074 46 1HD LYS 6 2HD LYS 6 -6.925 -7.317 -7.317 47 2HD LYS 6 1HD LYS 6 -8.433 -6.864 -6.864 48 1HE LYS 6 2HE LYS 6 -9.222 -7.393 -7.393 49 2HE LYS 6 1HE LYS 6 -8.895 -5.662 -5.662 50 1HZ LYS 6 2HZ LYS 6 -6.651 -6.219 -6.219 51 2HZ LYS 6 1HZ LYS 6 -6.999 -7.876 -7.876 52 3HZ LYS 6 3HZ LYS 6 -7.813 -6.941 -6.941 53 H ILE 7 H ILE 7 -3.309 -3.235 -3.235 54 HA ILE 7 HA ILE 7 -2.159 -4.736 -4.736 55 HB ILE 7 HB ILE 7 -1.121 -2.786 -2.786 56 1HG1 ILE 7 2HG1 ILE 7 0.714 -5.023 -5.023 57 2HG1 ILE 7 1HG1 ILE 7 0.450 -4.549 -4.549 58 1HG2 ILE 7 3HG2 ILE 7 -1.727 -3.858 -3.858 59 2HG2 ILE 7 2HG2 ILE 7 -0.019 -3.421 -3.421 60 3HG2 ILE 7 1HG2 ILE 7 -1.251 -2.216 -2.216 61 1HD1 ILE 7 2HD1 ILE 7 1.221 -2.267 -2.267 62 2HD1 ILE 7 1HD1 ILE 7 1.476 -2.736 -2.736 63 3HD1 ILE 7 3HD1 ILE 7 2.459 -3.457 -3.457 64 H LYS 8 H LYS 8 -0.578 -5.504 -5.504 65 HA LYS 8 HA LYS 8 -0.164 -8.214 -8.214 66 1HB LYS 8 2HB LYS 8 0.714 -6.474 -6.474 67 2HB LYS 8 1HB LYS 8 -0.367 -7.444 -7.444 68 1HG LYS 8 2HG LYS 8 1.579 -8.799 -8.799 69 2HG LYS 8 1HG LYS 8 2.138 -8.186 -8.186 70 1HD LYS 8 2HD LYS 8 0.928 -9.726 -9.726 71 2HD LYS 8 1HD LYS 8 -0.378 -9.776 -9.776 72 1HE LYS 8 2HE LYS 8 0.583 -11.493 -11.493 73 2HE LYS 8 1HE LYS 8 2.212 -10.808 -10.808 74 1HZ LYS 8 3HZ LYS 8 0.717 -11.979 -11.979 75 2HZ LYS 8 2HZ LYS 8 1.795 -12.883 -12.883 76 3HZ LYS 8 1HZ LYS 8 2.358 -11.555 -11.555 77 H GLY 9 H GLY 9 -2.876 -6.599 -6.599 78 1HA GLY 9 2HA GLY 9 -5.029 -7.989 -7.989 79 2HA GLY 9 1HA GLY 9 -4.167 -9.226 -9.226 80 H ARG 10 H ARG 10 -4.748 -5.704 -5.704 81 HA ARG 10 HA ARG 10 -6.035 -6.055 -6.055 82 1HB ARG 10 2HB ARG 10 -4.197 -4.569 -4.569 83 2HB ARG 10 1HB ARG 10 -3.834 -6.278 -6.278 84 1HG ARG 10 2HG ARG 10 -3.036 -4.941 -4.941 85 2HG ARG 10 1HG ARG 10 -2.459 -3.961 -3.961 86 1HD ARG 10 2HD ARG 10 -2.037 -6.953 -6.953 87 2HD ARG 10 1HD ARG 10 -0.906 -5.865 -5.865 88 HE ARG 10 HE ARG 10 -1.253 -4.656 -4.656 89 1HH1 ARG 10 1HH2 ARG 10 -0.345 -7.883 -7.883 90 2HH1 ARG 10 2HH2 ARG 10 0.633 -8.149 -8.149 91 1HH2 ARG 10 1HH1 ARG 10 0.020 -5.046 -5.046 92 2HH2 ARG 10 2HH1 ARG 10 0.839 -6.563 -6.563 93 H THR 11 H THR 11 -7.038 -4.153 -4.153 94 HA THR 11 HA THR 11 -7.419 -2.015 -2.015 95 HB THR 11 HB THR 11 -8.470 -2.180 -2.180 96 HG1 THR 11 1HG THR 11 -9.507 -3.894 -3.894 97 1HG2 THR 11 1HG2 THR 11 -8.954 -0.495 -0.495 98 2HG2 THR 11 3HG2 THR 11 -10.431 -1.351 -1.351 99 3HG2 THR 11 2HG2 THR 11 -9.598 -0.352 -0.352 100 H PHE 12 H PHE 12 -6.376 0.004 0.004 101 HA PHE 12 HA PHE 12 -4.407 0.261 0.261 102 1HB PHE 12 2HB PHE 12 -4.726 1.432 1.432 103 2HB PHE 12 1HB PHE 12 -3.536 2.063 2.063 104 HD1 PHE 12 1HD PHE 12 -4.742 -1.316 -1.316 105 HD2 PHE 12 2HD PHE 12 -1.396 1.183 1.183 106 HE1 PHE 12 1HE PHE 12 -3.213 -3.134 -3.134 107 HE2 PHE 12 2HE PHE 12 0.151 -0.667 -0.667 108 1HZ PHE 12 HZ PHE 12 -0.774 -2.826 -2.826 109 H ARG 13 H ARG 13 -4.188 2.341 2.341 110 HA ARG 13 HA ARG 13 -6.790 3.650 3.650 111 1HB ARG 13 2HB ARG 13 -4.714 2.888 2.888 112 2HB ARG 13 1HB ARG 13 -4.289 4.579 4.579 113 1HG ARG 13 2HG ARG 13 -6.590 5.233 5.233 114 2HG ARG 13 1HG ARG 13 -6.924 3.541 3.541 115 1HD ARG 13 2HD ARG 13 -5.561 3.543 3.543 116 2HD ARG 13 1HD ARG 13 -4.477 4.781 4.781 117 HE ARG 13 HE ARG 13 -5.921 6.436 6.436 118 1HH1 ARG 13 1HH2 ARG 13 -7.569 3.354 3.354 119 2HH1 ARG 13 2HH2 ARG 13 -8.979 3.962 3.962 120 1HH2 ARG 13 1HH1 ARG 13 -7.765 7.180 7.180 121 2HH2 ARG 13 2HH1 ARG 13 -9.090 6.102 6.102 122 H ASN 14 H ASN 14 -3.504 4.625 4.625 123 HA ASN 14 HA ASN 14 -4.739 7.018 7.018 124 1HB ASN 14 2HB ASN 14 -2.851 8.352 8.352 125 2HB ASN 14 1HB ASN 14 -3.710 7.590 7.590 126 1HD2 ASN 14 2HD2 ASN 14 -0.966 5.539 5.539 127 2HD2 ASN 14 1HD2 ASN 14 -2.618 5.858 5.858 128 H GLU 15 H GLU 15 -3.373 7.894 7.894 129 HA GLU 15 HA GLU 15 -2.408 5.911 5.911 130 1HB GLU 15 2HB GLU 15 -3.237 8.269 8.269 131 2HB GLU 15 1HB GLU 15 -1.659 8.839 8.839 132 1HG GLU 15 2HG GLU 15 -0.711 7.145 7.145 133 2HG GLU 15 1HG GLU 15 -2.332 7.207 7.207 134 H LYS 16 H LYS 16 -0.699 8.017 8.017 135 HA LYS 16 HA LYS 16 1.971 7.534 7.534 136 1HB LYS 16 2HB LYS 16 0.666 8.888 8.888 137 2HB LYS 16 1HB LYS 16 1.343 7.561 7.561 138 1HG LYS 16 2HG LYS 16 3.555 8.112 8.112 139 2HG LYS 16 1HG LYS 16 2.783 9.663 9.663 140 1HD LYS 16 2HD LYS 16 3.737 10.219 10.219 141 2HD LYS 16 1HD LYS 16 2.266 9.479 9.479 142 1HE LYS 16 2HE LYS 16 3.794 7.257 7.257 143 2HE LYS 16 1HE LYS 16 5.060 8.461 8.461 144 1HZ LYS 16 1HZ LYS 16 3.598 9.293 9.293 145 2HZ LYS 16 3HZ LYS 16 2.632 7.917 7.917 146 3HZ LYS 16 2HZ LYS 16 4.252 7.747 7.747 147 H GLU 17 H GLU 17 -0.098 5.620 5.620 148 HA GLU 17 HA GLU 17 1.834 3.611 3.611 149 1HB GLU 17 2HB GLU 17 -0.869 4.201 4.201 150 2HB GLU 17 1HB GLU 17 -0.913 2.632 2.632 151 1HG GLU 17 2HG GLU 17 -0.700 2.255 2.255 152 2HG GLU 17 1HG GLU 17 0.827 1.820 1.820 153 H LEU 18 H LEU 18 -0.412 3.979 3.979 154 HA LEU 18 HA LEU 18 -0.071 1.469 1.469 155 1HB LEU 18 2HB LEU 18 -1.194 4.049 4.049 156 2HB LEU 18 1HB LEU 18 -0.135 3.718 3.718 157 HG LEU 18 HG LEU 18 -2.266 2.883 2.883 158 1HD1 LEU 18 3HD1 LEU 18 -0.113 1.212 1.212 159 2HD1 LEU 18 2HD1 LEU 18 -1.299 0.264 0.264 160 3HD1 LEU 18 1HD1 LEU 18 -1.658 0.798 0.798 161 1HD2 LEU 18 3HD2 LEU 18 -2.410 2.211 2.211 162 2HD2 LEU 18 2HD2 LEU 18 -3.699 2.641 2.641 163 3HD2 LEU 18 1HD2 LEU 18 -3.105 0.981 0.981 164 H ARG 19 H ARG 19 1.866 4.396 4.396 165 HA ARG 19 HA ARG 19 3.899 3.371 3.371 166 1HB ARG 19 2HB ARG 19 3.306 5.934 5.934 167 2HB ARG 19 1HB ARG 19 4.842 5.703 5.703 168 1HG ARG 19 2HG ARG 19 2.247 5.142 5.142 169 2HG ARG 19 1HG ARG 19 2.854 6.794 6.794 170 1HD ARG 19 2HD ARG 19 4.961 6.130 6.130 171 2HD ARG 19 1HD ARG 19 4.407 4.444 4.444 172 HE ARG 19 HE ARG 19 3.511 6.599 6.599 173 1HH1 ARG 19 1HH2 ARG 19 2.576 3.598 3.598 174 2HH1 ARG 19 2HH2 ARG 19 1.361 3.255 3.255 175 1HH2 ARG 19 1HH1 ARG 19 1.930 6.114 6.114 176 2HH2 ARG 19 2HH1 ARG 19 0.999 4.662 4.662 177 H ASP 20 H ASP 20 3.380 3.582 3.582 178 HA ASP 20 HA ASP 20 6.290 3.048 3.048 179 1HB ASP 20 2HB ASP 20 4.671 4.953 4.953 180 2HB ASP 20 1HB ASP 20 4.428 3.677 3.677 181 H PHE 21 H PHE 21 3.656 1.184 1.184 182 HA PHE 21 HA PHE 21 3.950 -0.584 -0.584 183 1HB PHE 21 2HB PHE 21 1.716 -0.357 -0.357 184 2HB PHE 21 1HB PHE 21 2.234 -0.513 -0.513 185 HD1 PHE 21 2HD PHE 21 3.102 -2.594 -2.594 186 HD2 PHE 21 1HD PHE 21 1.174 -2.421 -2.421 187 HE1 PHE 21 2HE PHE 21 2.760 -5.040 -5.040 188 HE2 PHE 21 1HE PHE 21 0.841 -4.879 -4.879 189 1HZ PHE 21 HZ PHE 21 1.625 -6.192 -6.192 190 H ILE 22 H ILE 22 4.170 -0.958 -0.958 191 HA ILE 22 HA ILE 22 5.631 -3.391 -3.391 192 HB ILE 22 HB ILE 22 5.584 -1.145 -1.145 193 1HG1 ILE 22 2HG1 ILE 22 3.336 -1.996 -1.996 194 2HG1 ILE 22 1HG1 ILE 22 3.810 -2.478 -2.478 195 1HG2 ILE 22 3HG2 ILE 22 7.438 -2.854 -2.854 196 2HG2 ILE 22 2HG2 ILE 22 6.176 -4.064 -4.064 197 3HG2 ILE 22 1HG2 ILE 22 6.338 -2.726 -2.726 198 1HD1 ILE 22 3HD1 ILE 22 4.645 -4.666 -4.666 199 2HD1 ILE 22 2HD1 ILE 22 3.731 -4.172 -4.172 200 3HD1 ILE 22 1HD1 ILE 22 2.899 -4.445 -4.445 201 H GLU 23 H GLU 23 6.662 -0.002 -0.002 202 HA GLU 23 HA GLU 23 9.468 -0.378 -0.378 203 1HB GLU 23 2HB GLU 23 8.169 1.784 1.784 204 2HB GLU 23 1HB GLU 23 8.017 1.632 1.632 205 1HG GLU 23 2HG GLU 23 9.943 2.861 2.861 206 2HG GLU 23 1HG GLU 23 10.698 1.292 1.292 207 H LYS 24 H LYS 24 7.398 -0.413 -0.413 208 HA LYS 24 HA LYS 24 9.623 -1.185 -1.185 209 1HB LYS 24 2HB LYS 24 7.767 0.385 0.385 210 2HB LYS 24 1HB LYS 24 6.626 -0.951 -0.951 211 1HG LYS 24 2HG LYS 24 7.176 -1.796 -1.796 212 2HG LYS 24 1HG LYS 24 8.903 -1.642 -1.642 213 1HD LYS 24 2HD LYS 24 9.048 0.278 0.278 214 2HD LYS 24 1HD LYS 24 7.640 0.968 0.968 215 1HE LYS 24 2HE LYS 24 6.301 -0.726 -0.726 216 2HE LYS 24 1HE LYS 24 7.766 -0.647 -0.647 217 1HZ LYS 24 2HZ LYS 24 6.393 1.756 1.756 218 2HZ LYS 24 1HZ LYS 24 6.080 1.128 1.128 219 3HZ LYS 24 3HZ LYS 24 7.629 1.703 1.703 220 H PHE 25 H PHE 25 7.992 -2.881 -2.881 221 HA PHE 25 HA PHE 25 7.852 -5.390 -5.390 222 1HB PHE 25 2HB PHE 25 5.639 -4.728 -4.728 223 2HB PHE 25 1HB PHE 25 6.130 -4.117 -4.117 224 HD1 PHE 25 1HD PHE 25 6.517 -7.355 -7.355 225 HD2 PHE 25 2HD PHE 25 5.280 -5.342 -5.342 226 HE1 PHE 25 1HE PHE 25 5.965 -9.530 -9.530 227 HE2 PHE 25 2HE PHE 25 4.716 -7.536 -7.536 228 1HZ PHE 25 HZ PHE 25 5.058 -9.634 -9.634 229 H LYS 26 H LYS 26 7.545 -4.972 -4.972 230 HA LYS 26 HA LYS 26 8.781 -5.914 -5.914 231 1HB LYS 26 2HB LYS 26 10.292 -4.109 -4.109 232 2HB LYS 26 1HB LYS 26 11.354 -5.509 -5.509 233 1HG LYS 26 2HG LYS 26 11.247 -5.476 -5.476 234 2HG LYS 26 1HG LYS 26 9.932 -4.300 -4.300 235 1HD LYS 26 2HD LYS 26 11.348 -2.545 -2.545 236 2HD LYS 26 1HD LYS 26 12.604 -3.657 -3.657 237 1HE LYS 26 2HE LYS 26 11.872 -3.822 -3.822 238 2HE LYS 26 1HE LYS 26 12.768 -2.379 -2.379 239 1HZ LYS 26 3HZ LYS 26 13.530 -5.149 -5.149 240 2HZ LYS 26 2HZ LYS 26 14.209 -4.314 -4.314 241 3HZ LYS 26 1HZ LYS 26 14.423 -3.732 -3.732 242 H GLY 27 H GLY 27 7.921 -7.638 -7.638 243 1HA GLY 27 2HA GLY 27 8.162 -9.978 -9.978 244 2HA GLY 27 1HA GLY 27 9.778 -9.889 -9.889 245 H ARG 28 H ARG 28 8.571 -7.710 -7.710 246 HA ARG 28 HA ARG 28 9.382 -7.132 -7.132 247 1HB ARG 28 2HB ARG 28 9.675 -10.162 -10.162 248 2HB ARG 28 1HB ARG 28 9.648 -9.128 -9.128 249 1HG ARG 28 2HG ARG 28 7.384 -8.406 -8.406 250 2HG ARG 28 1HG ARG 28 7.404 -9.274 -9.274 251 1HD ARG 28 2HD ARG 28 7.587 -11.421 -11.421 252 2HD ARG 28 1HD ARG 28 7.683 -10.588 -10.588 253 HE ARG 28 HE ARG 28 5.373 -9.562 -9.562 254 1HH1 ARG 28 1HH2 ARG 28 6.543 -12.821 -12.821 255 2HH1 ARG 28 2HH2 ARG 28 4.950 -13.468 -13.468 256 1HH2 ARG 28 1HH1 ARG 28 3.333 -10.443 -10.443 257 2HH2 ARG 28 2HH1 ARG 28 3.152 -12.139 -12.139 Start of MODEL 7 1 1H GLN 1 1HT GLN 1 -15.282 5.150 5.150 2 2H GLN 1 3HT GLN 1 -15.346 4.669 4.669 3 3H GLN 1 2HT GLN 1 -16.034 3.685 3.685 4 HA GLN 1 HA GLN 1 -13.877 3.191 3.191 5 1HB GLN 1 2HB GLN 1 -14.688 2.768 2.768 6 2HB GLN 1 1HB GLN 1 -12.994 2.412 2.412 7 1HG GLN 1 2HG GLN 1 -13.607 0.443 0.443 8 2HG GLN 1 1HG GLN 1 -14.491 1.312 1.312 9 1HE2 GLN 1 2HE2 GLN 1 -17.430 -0.201 -0.201 10 2HE2 GLN 1 1HE2 GLN 1 -16.389 0.011 0.011 11 H GLN 2 H GLN 2 -11.544 3.482 3.482 12 HA GLN 2 HA GLN 2 -10.783 6.167 6.167 13 1HB GLN 2 2HB GLN 2 -9.957 4.362 4.362 14 2HB GLN 2 1HB GLN 2 -8.730 5.441 5.441 15 1HG GLN 2 2HG GLN 2 -10.196 7.372 7.372 16 2HG GLN 2 1HG GLN 2 -11.462 6.312 6.312 17 1HE2 GLN 2 2HE2 GLN 2 -9.864 5.803 5.803 18 2HE2 GLN 2 1HE2 GLN 2 -11.002 5.161 5.161 19 H TYR 3 H TYR 3 -8.503 3.502 3.502 20 HA TYR 3 HA TYR 3 -7.750 3.678 3.678 21 1HB TYR 3 2HB TYR 3 -6.266 3.401 3.401 22 2HB TYR 3 1HB TYR 3 -5.558 2.694 2.694 23 HD1 TYR 3 2HD TYR 3 -7.444 5.799 5.799 24 HD2 TYR 3 1HD TYR 3 -4.062 4.070 4.070 25 HE1 TYR 3 2HE TYR 3 -6.770 8.051 8.051 26 HE2 TYR 3 1HE TYR 3 -3.363 6.329 6.329 27 HH TYR 3 HH TYR 3 -4.542 8.566 8.566 28 H THR 4 H THR 4 -9.138 2.057 2.057 29 HA THR 4 HA THR 4 -9.193 -0.610 -0.610 30 HB THR 4 HB THR 4 -10.090 0.258 0.258 31 HG1 THR 4 1HG THR 4 -11.682 1.317 1.317 32 1HG2 THR 4 3HG2 THR 4 -10.188 -2.165 -2.165 33 2HG2 THR 4 2HG2 THR 4 -11.225 -1.758 -1.758 34 3HG2 THR 4 1HG2 THR 4 -11.783 -1.467 -1.467 35 H ALA 5 H ALA 5 -6.935 0.979 0.979 36 HA ALA 5 HA ALA 5 -6.140 -0.971 -0.971 37 1HB ALA 5 3HB ALA 5 -5.412 1.554 1.554 38 2HB ALA 5 2HB ALA 5 -4.050 0.650 0.650 39 3HB ALA 5 1HB ALA 5 -4.439 0.528 0.528 40 H LYS 6 H LYS 6 -6.301 -3.027 -3.027 41 HA LYS 6 HA LYS 6 -4.602 -3.543 -3.543 42 1HB LYS 6 2HB LYS 6 -5.491 -5.829 -5.829 43 2HB LYS 6 1HB LYS 6 -6.783 -4.638 -4.638 44 1HG LYS 6 2HG LYS 6 -5.966 -4.828 -4.828 45 2HG LYS 6 1HG LYS 6 -5.702 -6.475 -6.475 46 1HD LYS 6 2HD LYS 6 -8.287 -5.024 -5.024 47 2HD LYS 6 1HD LYS 6 -8.040 -5.913 -5.913 48 1HE LYS 6 2HE LYS 6 -7.964 -7.980 -7.980 49 2HE LYS 6 1HE LYS 6 -7.417 -7.275 -7.275 50 1HZ LYS 6 2HZ LYS 6 -9.593 -6.098 -6.098 51 2HZ LYS 6 1HZ LYS 6 -10.107 -7.029 -7.029 52 3HZ LYS 6 3HZ LYS 6 -9.720 -7.787 -7.787 53 H ILE 7 H ILE 7 -2.562 -4.380 -4.380 54 HA ILE 7 HA ILE 7 -1.319 -5.003 -5.003 55 HB ILE 7 HB ILE 7 0.648 -4.785 -4.785 56 1HG1 ILE 7 2HG1 ILE 7 -1.228 -2.400 -2.400 57 2HG1 ILE 7 1HG1 ILE 7 -0.997 -3.446 -3.446 58 1HG2 ILE 7 1HG2 ILE 7 0.457 -4.172 -4.172 59 2HG2 ILE 7 3HG2 ILE 7 0.221 -2.562 -2.562 60 3HG2 ILE 7 2HG2 ILE 7 1.687 -3.473 -3.473 61 1HD1 ILE 7 1HD1 ILE 7 1.590 -2.728 -2.728 62 2HD1 ILE 7 3HD1 ILE 7 0.697 -1.257 -1.257 63 3HD1 ILE 7 2HD1 ILE 7 0.601 -1.958 -1.958 64 H LYS 8 H LYS 8 -0.407 -5.945 -5.945 65 HA LYS 8 HA LYS 8 -0.077 -8.723 -8.723 66 1HB LYS 8 2HB LYS 8 1.539 -7.422 -7.422 67 2HB LYS 8 1HB LYS 8 0.308 -7.419 -7.419 68 1HG LYS 8 2HG LYS 8 1.817 -9.270 -9.270 69 2HG LYS 8 1HG LYS 8 0.270 -9.927 -9.927 70 1HD LYS 8 2HD LYS 8 1.113 -10.644 -10.644 71 2HD LYS 8 1HD LYS 8 2.274 -9.320 -9.320 72 1HE LYS 8 2HE LYS 8 3.817 -10.397 -10.397 73 2HE LYS 8 1HE LYS 8 2.583 -11.507 -11.507 74 1HZ LYS 8 2HZ LYS 8 3.495 -11.400 -11.400 75 2HZ LYS 8 1HZ LYS 8 3.988 -12.566 -12.566 76 3HZ LYS 8 3HZ LYS 8 2.364 -12.489 -12.489 77 H GLY 9 H GLY 9 -2.280 -6.715 -6.715 78 1HA GLY 9 2HA GLY 9 -4.611 -7.965 -7.965 79 2HA GLY 9 1HA GLY 9 -3.757 -9.065 -9.065 80 H ARG 10 H ARG 10 -3.665 -5.498 -5.498 81 HA ARG 10 HA ARG 10 -4.905 -5.258 -5.258 82 1HB ARG 10 2HB ARG 10 -2.248 -5.599 -5.599 83 2HB ARG 10 1HB ARG 10 -2.297 -3.860 -3.860 84 1HG ARG 10 2HG ARG 10 -2.869 -3.370 -3.370 85 2HG ARG 10 1HG ARG 10 -4.040 -4.690 -4.690 86 1HD ARG 10 2HD ARG 10 -1.899 -6.223 -6.223 87 2HD ARG 10 1HD ARG 10 -1.094 -4.731 -4.731 88 HE ARG 10 HE ARG 10 -3.060 -6.235 -6.235 89 1HH1 ARG 10 1HH2 ARG 10 -1.748 -3.053 -3.053 90 2HH1 ARG 10 2HH2 ARG 10 -2.233 -2.442 -2.442 91 1HH2 ARG 10 1HH1 ARG 10 -3.669 -5.401 -5.401 92 2HH2 ARG 10 2HH1 ARG 10 -3.308 -3.754 -3.754 93 H THR 11 H THR 11 -6.585 -3.992 -3.992 94 HA THR 11 HA THR 11 -6.034 -1.714 -1.714 95 HB THR 11 HB THR 11 -8.264 -2.773 -2.773 96 HG1 THR 11 1HG THR 11 -9.432 -0.855 -0.855 97 1HG2 THR 11 1HG2 THR 11 -7.668 -2.817 -2.817 98 2HG2 THR 11 3HG2 THR 11 -8.813 -1.480 -1.480 99 3HG2 THR 11 2HG2 THR 11 -9.280 -3.077 -3.077 100 H PHE 12 H PHE 12 -5.583 0.465 0.465 101 HA PHE 12 HA PHE 12 -4.698 0.768 0.768 102 1HB PHE 12 2HB PHE 12 -3.931 2.278 2.278 103 2HB PHE 12 1HB PHE 12 -3.115 2.357 2.357 104 HD1 PHE 12 2HD PHE 12 -1.803 0.439 0.439 105 HD2 PHE 12 1HD PHE 12 -3.714 0.311 0.311 106 HE1 PHE 12 2HE PHE 12 -0.435 -1.508 -1.508 107 HE2 PHE 12 1HE PHE 12 -2.320 -1.641 -1.641 108 1HZ PHE 12 HZ PHE 12 -0.681 -2.559 -2.559 109 H ARG 13 H ARG 13 -4.736 3.177 3.177 110 HA ARG 13 HA ARG 13 -7.498 4.184 4.184 111 1HB ARG 13 2HB ARG 13 -5.723 3.963 3.963 112 2HB ARG 13 1HB ARG 13 -5.426 5.632 5.632 113 1HG ARG 13 2HG ARG 13 -7.815 6.143 6.143 114 2HG ARG 13 1HG ARG 13 -8.152 4.467 4.467 115 1HD ARG 13 2HD ARG 13 -6.746 4.690 4.690 116 2HD ARG 13 1HD ARG 13 -6.390 6.373 6.373 117 HE ARG 13 HE ARG 13 -9.252 5.803 5.803 118 1HH1 ARG 13 1HH2 ARG 13 -6.482 6.717 6.717 119 2HH1 ARG 13 2HH2 ARG 13 -7.453 7.474 7.474 120 1HH2 ARG 13 1HH1 ARG 13 -10.467 6.792 6.792 121 2HH2 ARG 13 2HH1 ARG 13 -9.684 7.517 7.517 122 H ASN 14 H ASN 14 -4.211 5.038 5.038 123 HA ASN 14 HA ASN 14 -5.250 7.099 7.099 124 1HB ASN 14 2HB ASN 14 -3.613 8.748 8.748 125 2HB ASN 14 1HB ASN 14 -4.823 8.277 8.277 126 1HD2 ASN 14 2HD2 ASN 14 -2.421 7.027 7.027 127 2HD2 ASN 14 1HD2 ASN 14 -4.018 7.540 7.540 128 H GLU 15 H GLU 15 -3.280 7.940 7.940 129 HA GLU 15 HA GLU 15 -1.980 5.737 5.737 130 1HB GLU 15 2HB GLU 15 -2.492 8.031 8.031 131 2HB GLU 15 1HB GLU 15 -1.134 8.642 8.642 132 1HG GLU 15 2HG GLU 15 0.350 6.995 6.995 133 2HG GLU 15 1HG GLU 15 -1.016 6.549 6.549 134 H LYS 16 H LYS 16 -0.825 8.042 8.042 135 HA LYS 16 HA LYS 16 1.894 7.478 7.478 136 1HB LYS 16 2HB LYS 16 0.202 8.972 8.972 137 2HB LYS 16 1HB LYS 16 0.356 7.642 7.642 138 1HG LYS 16 2HG LYS 16 2.510 8.164 8.164 139 2HG LYS 16 1HG LYS 16 2.912 8.579 8.579 140 1HD LYS 16 2HD LYS 16 2.143 10.773 10.773 141 2HD LYS 16 1HD LYS 16 1.089 10.375 10.375 142 1HE LYS 16 2HE LYS 16 2.854 10.384 10.384 143 2HE LYS 16 1HE LYS 16 4.076 10.083 10.083 144 1HZ LYS 16 2HZ LYS 16 2.396 12.528 12.528 145 2HZ LYS 16 1HZ LYS 16 3.938 12.447 12.447 146 3HZ LYS 16 3HZ LYS 16 3.765 12.240 12.240 147 H GLU 17 H GLU 17 -0.710 5.610 5.610 148 HA GLU 17 HA GLU 17 1.103 3.656 3.656 149 1HB GLU 17 2HB GLU 17 -1.811 4.114 4.114 150 2HB GLU 17 1HB GLU 17 -1.342 2.418 2.418 151 1HG GLU 17 2HG GLU 17 -0.107 4.332 4.332 152 2HG GLU 17 1HG GLU 17 -1.806 3.926 3.926 153 H LEU 18 H LEU 18 -1.059 3.623 3.623 154 HA LEU 18 HA LEU 18 -0.346 1.070 1.070 155 1HB LEU 18 2HB LEU 18 -2.208 2.418 2.418 156 2HB LEU 18 1HB LEU 18 -1.103 3.693 3.693 157 HG LEU 18 HG LEU 18 -0.066 2.144 2.144 158 1HD1 LEU 18 1HD1 LEU 18 -0.580 0.051 0.051 159 2HD1 LEU 18 3HD1 LEU 18 -2.267 0.218 0.218 160 3HD1 LEU 18 2HD1 LEU 18 -1.020 -0.055 -0.055 161 1HD2 LEU 18 1HD2 LEU 18 -3.069 2.495 2.495 162 2HD2 LEU 18 3HD2 LEU 18 -1.836 3.498 3.498 163 3HD2 LEU 18 2HD2 LEU 18 -2.139 1.865 1.865 164 H ARG 19 H ARG 19 1.365 4.120 4.120 165 HA ARG 19 HA ARG 19 3.433 3.260 3.260 166 1HB ARG 19 2HB ARG 19 2.470 5.600 5.600 167 2HB ARG 19 1HB ARG 19 3.268 5.712 5.712 168 1HG ARG 19 2HG ARG 19 5.391 4.943 4.943 169 2HG ARG 19 1HG ARG 19 4.482 5.590 5.590 170 1HD ARG 19 2HD ARG 19 4.170 7.723 7.723 171 2HD ARG 19 1HD ARG 19 5.382 7.064 7.064 172 HE ARG 19 HE ARG 19 6.202 6.948 6.948 173 1HH1 ARG 19 1HH2 ARG 19 6.146 8.896 8.896 174 2HH1 ARG 19 2HH2 ARG 19 7.509 9.839 9.839 175 1HH2 ARG 19 1HH1 ARG 19 7.959 8.191 8.191 176 2HH2 ARG 19 2HH1 ARG 19 8.526 9.447 9.447 177 H ASP 20 H ASP 20 2.870 3.537 3.537 178 HA ASP 20 HA ASP 20 5.691 3.067 3.067 179 1HB ASP 20 2HB ASP 20 3.906 4.421 4.421 180 2HB ASP 20 1HB ASP 20 3.232 2.865 2.865 181 H PHE 21 H PHE 21 2.894 1.140 1.140 182 HA PHE 21 HA PHE 21 3.680 -1.263 -1.263 183 1HB PHE 21 2HB PHE 21 1.355 -0.700 -0.700 184 2HB PHE 21 1HB PHE 21 1.838 -0.792 -0.792 185 HD1 PHE 21 2HD PHE 21 2.489 -2.927 -2.927 186 HD2 PHE 21 1HD PHE 21 1.100 -2.698 -2.698 187 HE1 PHE 21 2HE PHE 21 2.177 -5.384 -5.384 188 HE2 PHE 21 1HE PHE 21 0.803 -5.151 -5.151 189 1HZ PHE 21 HZ PHE 21 1.335 -6.502 -6.502 190 H ILE 22 H ILE 22 4.079 0.045 0.045 191 HA ILE 22 HA ILE 22 5.270 -2.277 -2.277 192 HB ILE 22 HB ILE 22 4.447 0.268 0.268 193 1HG1 ILE 22 2HG1 ILE 22 5.326 -0.609 -0.609 194 2HG1 ILE 22 1HG1 ILE 22 5.717 -2.063 -2.063 195 1HG2 ILE 22 3HG2 ILE 22 6.876 0.993 0.993 196 2HG2 ILE 22 2HG2 ILE 22 7.302 0.036 0.036 197 3HG2 ILE 22 1HG2 ILE 22 6.206 1.408 1.408 198 1HD1 ILE 22 2HD1 ILE 22 3.292 -1.898 -1.898 199 2HD1 ILE 22 1HD1 ILE 22 3.018 -0.802 -0.802 200 3HD1 ILE 22 3HD1 ILE 22 3.520 -2.465 -2.465 201 H GLU 23 H GLU 23 6.567 0.415 0.415 202 HA GLU 23 HA GLU 23 9.352 -0.049 -0.049 203 1HB GLU 23 2HB GLU 23 8.174 1.902 1.902 204 2HB GLU 23 1HB GLU 23 7.900 0.858 0.858 205 1HG GLU 23 2HG GLU 23 10.445 0.443 0.443 206 2HG GLU 23 1HG GLU 23 10.530 1.841 1.841 207 H LYS 24 H LYS 24 6.978 -1.427 -1.427 208 HA LYS 24 HA LYS 24 8.999 -3.292 -3.292 209 1HB LYS 24 2HB LYS 24 7.453 -2.028 -2.028 210 2HB LYS 24 1HB LYS 24 6.074 -2.745 -2.745 211 1HG LYS 24 2HG LYS 24 6.507 -4.890 -4.890 212 2HG LYS 24 1HG LYS 24 8.179 -4.494 -4.494 213 1HD LYS 24 2HD LYS 24 5.908 -3.027 -3.027 214 2HD LYS 24 1HD LYS 24 6.442 -4.594 -4.594 215 1HE LYS 24 2HE LYS 24 8.844 -3.279 -3.279 216 2HE LYS 24 1HE LYS 24 7.767 -1.970 -1.970 217 1HZ LYS 24 3HZ LYS 24 6.964 -3.418 -3.418 218 2HZ LYS 24 2HZ LYS 24 8.067 -4.621 -4.621 219 3HZ LYS 24 1HZ LYS 24 8.631 -3.138 -3.138 220 H PHE 25 H PHE 25 7.343 -3.306 -3.306 221 HA PHE 25 HA PHE 25 6.125 -6.004 -6.004 222 1HB PHE 25 2HB PHE 25 4.951 -4.171 -4.171 223 2HB PHE 25 1HB PHE 25 6.356 -3.812 -3.812 224 HD1 PHE 25 2HD PHE 25 5.050 -7.227 -7.227 225 HD2 PHE 25 1HD PHE 25 5.418 -4.034 -4.034 226 HE1 PHE 25 2HE PHE 25 4.200 -8.730 -8.730 227 HE2 PHE 25 1HE PHE 25 4.567 -5.537 -5.537 228 1HZ PHE 25 HZ PHE 25 3.960 -7.884 -7.884 229 H LYS 26 H LYS 26 9.219 -4.902 -4.902 230 HA LYS 26 HA LYS 26 11.184 -5.818 -5.818 231 1HB LYS 26 2HB LYS 26 9.386 -8.222 -8.222 232 2HB LYS 26 1HB LYS 26 11.143 -8.231 -8.231 233 1HG LYS 26 2HG LYS 26 10.152 -6.988 -6.988 234 2HG LYS 26 1HG LYS 26 9.272 -8.496 -8.496 235 1HD LYS 26 2HD LYS 26 11.159 -9.212 -9.212 236 2HD LYS 26 1HD LYS 26 11.637 -9.506 -9.506 237 1HE LYS 26 2HE LYS 26 12.283 -6.772 -6.772 238 2HE LYS 26 1HE LYS 26 13.021 -7.922 -7.922 239 1HZ LYS 26 2HZ LYS 26 13.112 -8.171 -8.171 240 2HZ LYS 26 1HZ LYS 26 14.384 -7.568 -7.568 241 3HZ LYS 26 3HZ LYS 26 13.888 -9.182 -9.182 242 H GLY 27 H GLY 27 9.272 -4.315 -4.315 243 1HA GLY 27 2HA GLY 27 10.121 -5.276 -5.276 244 2HA GLY 27 1HA GLY 27 8.450 -4.779 -4.779 245 H ARG 28 H ARG 28 8.845 -2.577 -2.577 246 HA ARG 28 HA ARG 28 9.246 -0.266 -0.266 247 1HB ARG 28 2HB ARG 28 11.576 -1.419 -1.419 248 2HB ARG 28 1HB ARG 28 11.745 -0.987 -0.987 249 1HG ARG 28 2HG ARG 28 11.862 1.268 1.268 250 2HG ARG 28 1HG ARG 28 10.823 1.154 1.154 251 1HD ARG 28 2HD ARG 28 12.585 0.503 0.503 252 2HD ARG 28 1HD ARG 28 13.556 -0.118 -0.118 253 HE ARG 28 HE ARG 28 13.021 2.727 2.727 254 1HH1 ARG 28 1HH2 ARG 28 15.099 0.370 0.370 255 2HH1 ARG 28 2HH2 ARG 28 16.404 1.489 1.489 256 1HH2 ARG 28 1HH1 ARG 28 14.733 4.139 4.139 257 2HH2 ARG 28 2HH1 ARG 28 16.202 3.602 3.602 Start of MODEL 8 1 1H GLN 1 2HT GLN 1 -13.718 1.533 1.533 2 2H GLN 1 1HT GLN 1 -12.815 0.588 0.588 3 3H GLN 1 3HT GLN 1 -14.478 0.312 0.312 4 HA GLN 1 HA GLN 1 -15.024 2.394 2.394 5 1HB GLN 1 2HB GLN 1 -14.094 0.191 0.191 6 2HB GLN 1 1HB GLN 1 -12.834 1.309 1.309 7 1HG GLN 1 2HG GLN 1 -14.852 2.869 2.869 8 2HG GLN 1 1HG GLN 1 -15.780 1.369 1.369 9 1HE2 GLN 1 2HE2 GLN 1 -13.858 -0.044 -0.044 10 2HE2 GLN 1 1HE2 GLN 1 -14.486 -0.514 -0.514 11 H GLN 2 H GLN 2 -11.468 1.928 1.928 12 HA GLN 2 HA GLN 2 -11.161 4.909 4.909 13 1HB GLN 2 2HB GLN 2 -9.563 2.608 2.608 14 2HB GLN 2 1HB GLN 2 -8.871 4.223 4.223 15 1HG GLN 2 2HG GLN 2 -10.778 5.133 5.133 16 2HG GLN 2 1HG GLN 2 -11.378 3.488 3.488 17 1HE2 GLN 2 2HE2 GLN 2 -8.450 2.590 2.590 18 2HE2 GLN 2 1HE2 GLN 2 -9.289 1.966 1.966 19 H TYR 3 H TYR 3 -8.780 2.365 2.365 20 HA TYR 3 HA TYR 3 -8.480 3.597 3.597 21 1HB TYR 3 2HB TYR 3 -6.542 2.522 2.522 22 2HB TYR 3 1HB TYR 3 -6.095 2.599 2.599 23 HD1 TYR 3 2HD TYR 3 -7.762 4.738 4.738 24 HD2 TYR 3 1HD TYR 3 -5.064 4.544 4.544 25 HE1 TYR 3 2HE TYR 3 -7.320 7.170 7.170 26 HE2 TYR 3 1HE TYR 3 -4.618 6.963 6.963 27 HH TYR 3 HH TYR 3 -6.492 9.050 9.050 28 H THR 4 H THR 4 -9.182 2.246 2.246 29 HA THR 4 HA THR 4 -9.691 -0.572 -0.572 30 HB THR 4 HB THR 4 -9.474 0.894 0.894 31 HG1 THR 4 1HG THR 4 -11.582 1.580 1.580 32 1HG2 THR 4 2HG2 THR 4 -10.018 -1.701 -1.701 33 2HG2 THR 4 1HG2 THR 4 -11.637 -1.037 -1.037 34 3HG2 THR 4 3HG2 THR 4 -10.780 -0.790 -0.790 35 H ALA 5 H ALA 5 -6.814 1.100 1.100 36 HA ALA 5 HA ALA 5 -5.465 -0.571 -0.571 37 1HB ALA 5 3HB ALA 5 -4.880 1.509 1.509 38 2HB ALA 5 2HB ALA 5 -3.576 0.327 0.327 39 3HB ALA 5 1HB ALA 5 -4.097 1.188 1.188 40 H LYS 6 H LYS 6 -6.086 -2.779 -2.779 41 HA LYS 6 HA LYS 6 -5.233 -3.830 -3.830 42 1HB LYS 6 2HB LYS 6 -6.689 -4.842 -4.842 43 2HB LYS 6 1HB LYS 6 -6.146 -5.968 -5.968 44 1HG LYS 6 2HG LYS 6 -7.312 -4.375 -4.375 45 2HG LYS 6 1HG LYS 6 -8.122 -3.703 -3.703 46 1HD LYS 6 2HD LYS 6 -8.857 -6.034 -6.034 47 2HD LYS 6 1HD LYS 6 -8.195 -6.582 -6.582 48 1HE LYS 6 2HE LYS 6 -9.682 -4.836 -4.836 49 2HE LYS 6 1HE LYS 6 -10.489 -4.652 -4.652 50 1HZ LYS 6 2HZ LYS 6 -10.073 -7.243 -7.243 51 2HZ LYS 6 1HZ LYS 6 -11.534 -6.375 -6.375 52 3HZ LYS 6 3HZ LYS 6 -10.923 -7.002 -7.002 53 H ILE 7 H ILE 7 -2.890 -3.320 -3.320 54 HA ILE 7 HA ILE 7 -1.350 -4.409 -4.409 55 HB ILE 7 HB ILE 7 -0.740 -3.889 -3.889 56 1HG1 ILE 7 2HG1 ILE 7 -0.187 -2.239 -2.239 57 2HG1 ILE 7 1HG1 ILE 7 -1.545 -1.969 -1.969 58 1HG2 ILE 7 1HG2 ILE 7 0.987 -4.798 -4.798 59 2HG2 ILE 7 3HG2 ILE 7 1.639 -3.553 -3.553 60 3HG2 ILE 7 2HG2 ILE 7 1.139 -5.105 -5.105 61 1HD1 ILE 7 3HD1 ILE 7 1.125 -2.149 -2.149 62 2HD1 ILE 7 2HD1 ILE 7 0.848 -0.725 -0.725 63 3HD1 ILE 7 1HD1 ILE 7 -0.223 -1.070 -1.070 64 H LYS 8 H LYS 8 -0.691 -5.863 -5.863 65 HA LYS 8 HA LYS 8 -0.411 -8.490 -8.490 66 1HB LYS 8 2HB LYS 8 -0.049 -7.103 -7.103 67 2HB LYS 8 1HB LYS 8 -0.599 -8.763 -8.763 68 1HG LYS 8 2HG LYS 8 1.698 -8.058 -8.058 69 2HG LYS 8 1HG LYS 8 1.942 -8.402 -8.402 70 1HD LYS 8 2HD LYS 8 0.273 -10.474 -10.474 71 2HD LYS 8 1HD LYS 8 1.500 -10.255 -10.255 72 1HE LYS 8 2HE LYS 8 2.436 -11.831 -11.831 73 2HE LYS 8 1HE LYS 8 3.217 -10.285 -10.285 74 1HZ LYS 8 2HZ LYS 8 0.733 -11.294 -11.294 75 2HZ LYS 8 1HZ LYS 8 2.281 -11.402 -11.402 76 3HZ LYS 8 3HZ LYS 8 1.584 -9.883 -9.883 77 H GLY 9 H GLY 9 -3.027 -6.703 -6.703 78 1HA GLY 9 2HA GLY 9 -5.271 -7.805 -7.805 79 2HA GLY 9 1HA GLY 9 -4.697 -9.154 -9.154 80 H ARG 10 H ARG 10 -4.557 -5.619 -5.619 81 HA ARG 10 HA ARG 10 -6.264 -5.932 -5.932 82 1HB ARG 10 2HB ARG 10 -4.364 -4.281 -4.281 83 2HB ARG 10 1HB ARG 10 -4.303 -6.028 -6.028 84 1HG ARG 10 2HG ARG 10 -2.852 -6.122 -6.122 85 2HG ARG 10 1HG ARG 10 -2.807 -4.358 -4.358 86 1HD ARG 10 2HD ARG 10 -2.048 -5.956 -5.956 87 2HD ARG 10 1HD ARG 10 -0.863 -5.602 -5.602 88 HE ARG 10 HE ARG 10 -2.227 -3.181 -3.181 89 1HH1 ARG 10 1HH2 ARG 10 -0.041 -5.424 -5.424 90 2HH1 ARG 10 2HH2 ARG 10 0.652 -4.201 -4.201 91 1HH2 ARG 10 1HH1 ARG 10 -1.302 -1.635 -1.635 92 2HH2 ARG 10 2HH1 ARG 10 -0.052 -2.078 -2.078 93 H THR 11 H THR 11 -7.260 -3.999 -3.999 94 HA THR 11 HA THR 11 -7.524 -1.888 -1.888 95 HB THR 11 HB THR 11 -8.962 -1.099 -1.099 96 HG1 THR 11 1HG THR 11 -9.827 -2.984 -2.984 97 1HG2 THR 11 3HG2 THR 11 -9.532 -2.767 -2.767 98 2HG2 THR 11 2HG2 THR 11 -10.779 -2.700 -2.700 99 3HG2 THR 11 1HG2 THR 11 -10.216 -1.214 -1.214 100 H PHE 12 H PHE 12 -6.461 0.108 0.108 101 HA PHE 12 HA PHE 12 -4.588 0.377 0.377 102 1HB PHE 12 2HB PHE 12 -4.790 1.528 1.528 103 2HB PHE 12 1HB PHE 12 -3.612 2.117 2.117 104 HD1 PHE 12 1HD PHE 12 -4.890 -1.144 -1.144 105 HD2 PHE 12 2HD PHE 12 -1.534 1.081 1.081 106 HE1 PHE 12 1HE PHE 12 -3.404 -3.036 -3.036 107 HE2 PHE 12 2HE PHE 12 -0.043 -0.835 -0.835 108 1HZ PHE 12 HZ PHE 12 -0.987 -2.893 -2.893 109 H ARG 13 H ARG 13 -4.335 2.529 2.529 110 HA ARG 13 HA ARG 13 -6.938 3.866 3.866 111 1HB ARG 13 2HB ARG 13 -5.210 3.126 3.126 112 2HB ARG 13 1HB ARG 13 -4.264 4.523 4.523 113 1HG ARG 13 2HG ARG 13 -6.329 5.939 5.939 114 2HG ARG 13 1HG ARG 13 -7.056 4.525 4.525 115 1HD ARG 13 2HD ARG 13 -4.337 5.112 5.112 116 2HD ARG 13 1HD ARG 13 -5.525 6.381 6.381 117 HE ARG 13 HE ARG 13 -6.529 3.675 3.675 118 1HH1 ARG 13 1HH2 ARG 13 -4.820 6.407 6.407 119 2HH1 ARG 13 2HH2 ARG 13 -5.205 5.960 5.960 120 1HH2 ARG 13 1HH1 ARG 13 -7.000 3.136 3.136 121 2HH2 ARG 13 2HH1 ARG 13 -6.426 4.130 4.130 122 H ASN 14 H ASN 14 -3.637 4.742 4.742 123 HA ASN 14 HA ASN 14 -4.824 7.109 7.109 124 1HB ASN 14 2HB ASN 14 -2.917 8.442 8.442 125 2HB ASN 14 1HB ASN 14 -3.827 7.762 7.762 126 1HD2 ASN 14 2HD2 ASN 14 -1.179 5.620 5.620 127 2HD2 ASN 14 1HD2 ASN 14 -2.841 5.934 5.934 128 H GLU 15 H GLU 15 -3.298 7.969 7.969 129 HA GLU 15 HA GLU 15 -2.388 5.903 5.903 130 1HB GLU 15 2HB GLU 15 -3.142 8.272 8.272 131 2HB GLU 15 1HB GLU 15 -1.557 8.810 8.810 132 1HG GLU 15 2HG GLU 15 -0.436 7.554 7.554 133 2HG GLU 15 1HG GLU 15 -1.935 6.745 6.745 134 H LYS 16 H LYS 16 -0.649 8.032 8.032 135 HA LYS 16 HA LYS 16 2.016 7.403 7.403 136 1HB LYS 16 2HB LYS 16 0.819 8.976 8.976 137 2HB LYS 16 1HB LYS 16 1.243 7.641 7.641 138 1HG LYS 16 2HG LYS 16 3.516 7.972 7.972 139 2HG LYS 16 1HG LYS 16 3.338 8.654 8.654 140 1HD LYS 16 2HD LYS 16 2.303 10.690 10.690 141 2HD LYS 16 1HD LYS 16 2.645 10.017 10.017 142 1HE LYS 16 2HE LYS 16 5.090 9.871 9.871 143 2HE LYS 16 1HE LYS 16 4.648 10.845 10.845 144 1HZ LYS 16 3HZ LYS 16 3.623 12.460 12.460 145 2HZ LYS 16 2HZ LYS 16 4.197 11.562 11.562 146 3HZ LYS 16 1HZ LYS 16 5.292 12.306 12.306 147 H GLU 17 H GLU 17 -0.189 5.699 5.699 148 HA GLU 17 HA GLU 17 1.648 3.653 3.653 149 1HB GLU 17 2HB GLU 17 -1.153 4.323 4.323 150 2HB GLU 17 1HB GLU 17 -1.020 2.615 2.615 151 1HG GLU 17 2HG GLU 17 0.630 2.339 2.339 152 2HG GLU 17 1HG GLU 17 0.327 4.013 4.013 153 H LEU 18 H LEU 18 -0.484 4.002 4.002 154 HA LEU 18 HA LEU 18 -0.230 1.402 1.402 155 1HB LEU 18 2HB LEU 18 -1.268 3.976 3.976 156 2HB LEU 18 1HB LEU 18 -0.165 3.580 3.580 157 HG LEU 18 HG LEU 18 -2.302 2.762 2.762 158 1HD1 LEU 18 2HD1 LEU 18 -0.132 1.008 1.008 159 2HD1 LEU 18 1HD1 LEU 18 -1.554 0.110 0.110 160 3HD1 LEU 18 3HD1 LEU 18 -1.496 0.791 0.791 161 1HD2 LEU 18 3HD2 LEU 18 -2.461 2.029 2.029 162 2HD2 LEU 18 2HD2 LEU 18 -3.715 2.640 2.640 163 3HD2 LEU 18 1HD2 LEU 18 -3.265 0.933 0.933 164 H ARG 19 H ARG 19 1.808 4.254 4.254 165 HA ARG 19 HA ARG 19 3.842 3.074 3.074 166 1HB ARG 19 2HB ARG 19 3.094 5.414 5.414 167 2HB ARG 19 1HB ARG 19 3.570 5.722 5.722 168 1HG ARG 19 2HG ARG 19 5.860 5.581 5.581 169 2HG ARG 19 1HG ARG 19 5.585 4.651 4.651 170 1HD ARG 19 2HD ARG 19 4.266 7.261 7.261 171 2HD ARG 19 1HD ARG 19 6.016 7.410 7.410 172 HE ARG 19 HE ARG 19 5.586 5.388 5.388 173 1HH1 ARG 19 1HH2 ARG 19 5.196 8.844 8.844 174 2HH1 ARG 19 2HH2 ARG 19 5.419 9.154 9.154 175 1HH2 ARG 19 1HH1 ARG 19 5.869 5.836 5.836 176 2HH2 ARG 19 2HH1 ARG 19 5.795 7.472 7.472 177 H ASP 20 H ASP 20 3.239 3.412 3.412 178 HA ASP 20 HA ASP 20 6.122 3.006 3.006 179 1HB ASP 20 2HB ASP 20 4.199 4.625 4.625 180 2HB ASP 20 1HB ASP 20 4.073 3.245 3.245 181 H PHE 21 H PHE 21 3.238 1.126 1.126 182 HA PHE 21 HA PHE 21 3.959 -0.885 -0.885 183 1HB PHE 21 2HB PHE 21 1.632 -0.639 -0.639 184 2HB PHE 21 1HB PHE 21 1.926 -0.638 -0.638 185 HD1 PHE 21 1HD PHE 21 3.083 -2.911 -2.911 186 HD2 PHE 21 2HD PHE 21 0.939 -2.526 -2.526 187 HE1 PHE 21 1HE PHE 21 2.831 -5.367 -5.367 188 HE2 PHE 21 2HE PHE 21 0.689 -4.989 -4.989 189 1HZ PHE 21 HZ PHE 21 1.627 -6.414 -6.414 190 H ILE 22 H ILE 22 3.981 -0.657 -0.657 191 HA ILE 22 HA ILE 22 5.230 -3.171 -3.171 192 HB ILE 22 HB ILE 22 5.249 -0.607 -0.607 193 1HG1 ILE 22 2HG1 ILE 22 3.497 -3.075 -3.075 194 2HG1 ILE 22 1HG1 ILE 22 3.011 -1.527 -1.527 195 1HG2 ILE 22 2HG2 ILE 22 6.011 -3.449 -3.449 196 2HG2 ILE 22 1HG2 ILE 22 5.597 -2.246 -2.246 197 3HG2 ILE 22 3HG2 ILE 22 6.995 -1.994 -1.994 198 1HD1 ILE 22 1HD1 ILE 22 3.944 -1.869 -1.869 199 2HD1 ILE 22 3HD1 ILE 22 2.249 -1.884 -1.884 200 3HD1 ILE 22 2HD1 ILE 22 3.219 -0.430 -0.430 201 H GLU 23 H GLU 23 6.510 0.003 0.003 202 HA GLU 23 HA GLU 23 9.266 -0.393 -0.393 203 1HB GLU 23 2HB GLU 23 8.064 1.734 1.734 204 2HB GLU 23 1HB GLU 23 8.052 1.116 1.116 205 1HG GLU 23 2HG GLU 23 10.600 0.841 0.841 206 2HG GLU 23 1HG GLU 23 10.431 1.875 1.875 207 H LYS 24 H LYS 24 7.559 -0.740 -0.740 208 HA LYS 24 HA LYS 24 9.648 -2.125 -2.125 209 1HB LYS 24 2HB LYS 24 7.736 -1.023 -1.023 210 2HB LYS 24 1HB LYS 24 6.611 -2.117 -2.117 211 1HG LYS 24 2HG LYS 24 7.221 -3.935 -3.935 212 2HG LYS 24 1HG LYS 24 8.805 -3.256 -3.256 213 1HD LYS 24 2HD LYS 24 7.339 -1.355 -1.355 214 2HD LYS 24 1HD LYS 24 6.138 -2.645 -2.645 215 1HE LYS 24 2HE LYS 24 8.365 -3.975 -3.975 216 2HE LYS 24 1HE LYS 24 8.663 -2.345 -2.345 217 1HZ LYS 24 2HZ LYS 24 6.397 -2.312 -2.312 218 2HZ LYS 24 1HZ LYS 24 6.142 -3.892 -3.892 219 3HZ LYS 24 3HZ LYS 24 7.274 -3.609 -3.609 220 H PHE 25 H PHE 25 7.301 -3.132 -3.132 221 HA PHE 25 HA PHE 25 7.774 -6.011 -6.011 222 1HB PHE 25 2HB PHE 25 5.479 -5.414 -5.414 223 2HB PHE 25 1HB PHE 25 5.779 -4.276 -4.276 224 HD1 PHE 25 1HD PHE 25 6.838 -7.815 -7.815 225 HD2 PHE 25 2HD PHE 25 4.596 -5.000 -5.000 226 HE1 PHE 25 1HE PHE 25 6.393 -9.582 -9.582 227 HE2 PHE 25 2HE PHE 25 4.122 -6.783 -6.783 228 1HZ PHE 25 HZ PHE 25 5.020 -9.074 -9.074 229 H LYS 26 H LYS 26 9.840 -4.146 -4.146 230 HA LYS 26 HA LYS 26 10.207 -4.322 -4.322 231 1HB LYS 26 2HB LYS 26 11.607 -3.077 -3.077 232 2HB LYS 26 1HB LYS 26 12.315 -4.627 -4.627 233 1HG LYS 26 2HG LYS 26 13.860 -4.160 -4.160 234 2HG LYS 26 1HG LYS 26 12.608 -4.673 -4.673 235 1HD LYS 26 2HD LYS 26 12.659 -1.829 -1.829 236 2HD LYS 26 1HD LYS 26 13.751 -2.330 -2.330 237 1HE LYS 26 2HE LYS 26 12.054 -2.136 -2.136 238 2HE LYS 26 1HE LYS 26 11.149 -3.383 -3.383 239 1HZ LYS 26 2HZ LYS 26 11.300 -0.541 -0.541 240 2HZ LYS 26 1HZ LYS 26 10.024 -1.173 -1.173 241 3HZ LYS 26 3HZ LYS 26 10.301 -1.754 -1.754 242 H GLY 27 H GLY 27 10.550 -6.618 -6.618 243 1HA GLY 27 2HA GLY 27 10.486 -8.867 -8.867 244 2HA GLY 27 1HA GLY 27 11.985 -8.737 -8.737 245 H ARG 28 H ARG 28 8.885 -7.618 -7.618 246 HA ARG 28 HA ARG 28 7.674 -8.152 -8.152 247 1HB ARG 28 2HB ARG 28 7.247 -10.021 -10.021 248 2HB ARG 28 1HB ARG 28 8.440 -10.979 -10.979 249 1HG ARG 28 2HG ARG 28 6.153 -9.684 -9.684 250 2HG ARG 28 1HG ARG 28 5.923 -11.226 -11.226 251 1HD ARG 28 2HD ARG 28 8.209 -11.803 -11.803 252 2HD ARG 28 1HD ARG 28 7.526 -10.616 -10.616 253 HE ARG 28 HE ARG 28 5.768 -12.126 -12.126 254 1HH1 ARG 28 1HH2 ARG 28 7.449 -13.077 -13.077 255 2HH1 ARG 28 2HH2 ARG 28 6.576 -14.562 -14.562 256 1HH2 ARG 28 1HH1 ARG 28 4.662 -14.059 -14.059 257 2HH2 ARG 28 2HH1 ARG 28 5.016 -15.114 -15.114 Start of MODEL 9 1 1H GLN 1 2HT GLN 1 -8.215 7.846 7.846 2 2H GLN 1 1HT GLN 1 -7.960 8.281 8.281 3 3H GLN 1 3HT GLN 1 -8.195 9.484 9.484 4 HA GLN 1 HA GLN 1 -10.468 8.937 8.937 5 1HB GLN 1 2HB GLN 1 -9.336 9.976 9.976 6 2HB GLN 1 1HB GLN 1 -10.190 8.608 8.608 7 1HG GLN 1 2HG GLN 1 -12.292 9.350 9.350 8 2HG GLN 1 1HG GLN 1 -11.461 10.678 10.678 9 1HE2 GLN 1 2HE2 GLN 1 -11.458 12.761 12.761 10 2HE2 GLN 1 1HE2 GLN 1 -11.033 12.582 12.582 11 H GLN 2 H GLN 2 -9.108 6.732 6.732 12 HA GLN 2 HA GLN 2 -10.049 4.325 4.325 13 1HB GLN 2 2HB GLN 2 -12.082 5.905 5.905 14 2HB GLN 2 1HB GLN 2 -11.768 4.643 4.643 15 1HG GLN 2 2HG GLN 2 -11.797 3.104 3.104 16 2HG GLN 2 1HG GLN 2 -12.830 4.406 4.406 17 1HE2 GLN 2 2HE2 GLN 2 -14.864 1.811 1.811 18 2HE2 GLN 2 1HE2 GLN 2 -13.730 1.673 1.673 19 H TYR 3 H TYR 3 -8.153 3.431 3.431 20 HA TYR 3 HA TYR 3 -7.423 3.644 3.644 21 1HB TYR 3 2HB TYR 3 -6.026 2.593 2.593 22 2HB TYR 3 1HB TYR 3 -5.291 2.634 2.634 23 HD1 TYR 3 1HD TYR 3 -6.855 4.730 4.730 24 HD2 TYR 3 2HD TYR 3 -4.397 4.653 4.653 25 HE1 TYR 3 1HE TYR 3 -6.374 7.127 7.127 26 HE2 TYR 3 2HE TYR 3 -3.887 7.059 7.059 27 HH TYR 3 HH TYR 3 -5.039 9.053 9.053 28 H THR 4 H THR 4 -8.320 2.136 2.136 29 HA THR 4 HA THR 4 -9.191 -0.478 -0.478 30 HB THR 4 HB THR 4 -8.982 0.662 0.662 31 HG1 THR 4 1HG THR 4 -10.945 1.515 1.515 32 1HG2 THR 4 2HG2 THR 4 -10.467 -1.673 -1.673 33 2HG2 THR 4 1HG2 THR 4 -10.962 -0.942 -0.942 34 3HG2 THR 4 3HG2 THR 4 -9.366 -1.675 -1.675 35 H ALA 5 H ALA 5 -6.186 0.715 0.715 36 HA ALA 5 HA ALA 5 -5.075 -1.282 -1.282 37 1HB ALA 5 1HB ALA 5 -4.254 1.023 1.023 38 2HB ALA 5 3HB ALA 5 -3.368 -0.179 -0.179 39 3HB ALA 5 2HB ALA 5 -3.160 -0.098 -0.098 40 H LYS 6 H LYS 6 -5.939 -3.340 -3.340 41 HA LYS 6 HA LYS 6 -5.318 -4.263 -4.263 42 1HB LYS 6 2HB LYS 6 -6.373 -6.349 -6.349 43 2HB LYS 6 1HB LYS 6 -7.358 -4.931 -4.931 44 1HG LYS 6 2HG LYS 6 -5.478 -5.351 -5.351 45 2HG LYS 6 1HG LYS 6 -6.362 -6.844 -6.844 46 1HD LYS 6 2HD LYS 6 -8.445 -5.202 -5.202 47 2HD LYS 6 1HD LYS 6 -7.398 -4.179 -4.179 48 1HE LYS 6 2HE LYS 6 -7.592 -7.059 -7.059 49 2HE LYS 6 1HE LYS 6 -8.987 -6.019 -6.019 50 1HZ LYS 6 2HZ LYS 6 -7.446 -4.394 -4.394 51 2HZ LYS 6 1HZ LYS 6 -6.160 -5.479 -5.479 52 3HZ LYS 6 3HZ LYS 6 -7.417 -5.875 -5.875 53 H ILE 7 H ILE 7 -2.912 -3.729 -3.729 54 HA ILE 7 HA ILE 7 -1.262 -5.151 -5.151 55 HB ILE 7 HB ILE 7 -0.821 -4.144 -4.144 56 1HG1 ILE 7 2HG1 ILE 7 -0.110 -2.938 -2.938 57 2HG1 ILE 7 1HG1 ILE 7 -1.541 -2.501 -2.501 58 1HG2 ILE 7 1HG2 ILE 7 0.918 -5.811 -5.811 59 2HG2 ILE 7 3HG2 ILE 7 1.281 -4.781 -4.781 60 3HG2 ILE 7 2HG2 ILE 7 1.557 -4.190 -4.190 61 1HD1 ILE 7 2HD1 ILE 7 1.301 -2.283 -2.283 62 2HD1 ILE 7 1HD1 ILE 7 0.381 -0.936 -0.936 63 3HD1 ILE 7 3HD1 ILE 7 -0.161 -1.723 -1.723 64 H LYS 8 H LYS 8 -0.849 -6.045 -6.045 65 HA LYS 8 HA LYS 8 -0.497 -8.833 -8.833 66 1HB LYS 8 2HB LYS 8 -0.270 -7.047 -7.047 67 2HB LYS 8 1HB LYS 8 -0.583 -8.743 -8.743 68 1HG LYS 8 2HG LYS 8 1.560 -7.991 -7.991 69 2HG LYS 8 1HG LYS 8 1.895 -7.954 -7.954 70 1HD LYS 8 2HD LYS 8 0.616 -10.371 -10.371 71 2HD LYS 8 1HD LYS 8 2.367 -10.162 -10.162 72 1HE LYS 8 2HE LYS 8 1.164 -9.669 -9.669 73 2HE LYS 8 1HE LYS 8 1.000 -11.340 -11.340 74 1HZ LYS 8 2HZ LYS 8 3.533 -9.796 -9.796 75 2HZ LYS 8 1HZ LYS 8 3.154 -10.856 -10.856 76 3HZ LYS 8 3HZ LYS 8 3.319 -11.453 -11.453 77 H GLY 9 H GLY 9 -3.108 -6.831 -6.831 78 1HA GLY 9 2HA GLY 9 -5.349 -8.072 -8.072 79 2HA GLY 9 1HA GLY 9 -4.760 -9.205 -9.205 80 H ARG 10 H ARG 10 -4.595 -5.640 -5.640 81 HA ARG 10 HA ARG 10 -6.379 -5.473 -5.473 82 1HB ARG 10 2HB ARG 10 -4.597 -3.901 -3.901 83 2HB ARG 10 1HB ARG 10 -4.279 -5.633 -5.633 84 1HG ARG 10 2HG ARG 10 -3.230 -4.582 -4.582 85 2HG ARG 10 1HG ARG 10 -2.650 -3.599 -3.599 86 1HD ARG 10 2HD ARG 10 -2.411 -6.625 -6.625 87 2HD ARG 10 1HD ARG 10 -1.089 -5.453 -5.453 88 HE ARG 10 HE ARG 10 -2.249 -4.785 -4.785 89 1HH1 ARG 10 1HH2 ARG 10 -0.879 -7.702 -7.702 90 2HH1 ARG 10 2HH2 ARG 10 -0.383 -8.307 -8.307 91 1HH2 ARG 10 1HH1 ARG 10 -1.589 -5.605 -5.605 92 2HH2 ARG 10 2HH1 ARG 10 -0.782 -7.134 -7.134 93 H THR 11 H THR 11 -7.647 -3.677 -3.677 94 HA THR 11 HA THR 11 -7.343 -1.734 -1.734 95 HB THR 11 HB THR 11 -9.170 -1.541 -1.541 96 HG1 THR 11 1HG THR 11 -10.368 -3.139 -3.139 97 1HG2 THR 11 1HG2 THR 11 -8.912 0.095 0.095 98 2HG2 THR 11 3HG2 THR 11 -10.036 -1.071 -1.071 99 3HG2 THR 11 2HG2 THR 11 -10.469 -0.200 -0.200 100 H PHE 12 H PHE 12 -6.035 0.074 0.074 101 HA PHE 12 HA PHE 12 -4.805 0.548 0.548 102 1HB PHE 12 2HB PHE 12 -4.447 1.570 1.570 103 2HB PHE 12 1HB PHE 12 -3.539 2.246 2.246 104 HD1 PHE 12 1HD PHE 12 -4.454 -1.063 -1.063 105 HD2 PHE 12 2HD PHE 12 -1.574 1.210 1.210 106 HE1 PHE 12 1HE PHE 12 -2.862 -2.955 -2.955 107 HE2 PHE 12 2HE PHE 12 0.002 -0.697 -0.697 108 1HZ PHE 12 HZ PHE 12 -0.637 -2.776 -2.776 109 H ARG 13 H ARG 13 -5.066 2.378 2.378 110 HA ARG 13 HA ARG 13 -7.553 3.873 3.873 111 1HB ARG 13 2HB ARG 13 -6.110 3.054 3.054 112 2HB ARG 13 1HB ARG 13 -5.306 4.608 4.608 113 1HG ARG 13 2HG ARG 13 -8.265 4.704 4.704 114 2HG ARG 13 1HG ARG 13 -7.570 4.268 4.268 115 1HD ARG 13 2HD ARG 13 -7.204 6.480 6.480 116 2HD ARG 13 1HD ARG 13 -5.989 6.417 6.417 117 HE ARG 13 HE ARG 13 -8.512 6.559 6.559 118 1HH1 ARG 13 1HH2 ARG 13 -6.540 8.534 8.534 119 2HH1 ARG 13 2HH2 ARG 13 -7.198 10.014 10.014 120 1HH2 ARG 13 1HH1 ARG 13 -9.335 8.497 8.497 121 2HH2 ARG 13 2HH1 ARG 13 -8.762 9.995 9.995 122 H ASN 14 H ASN 14 -4.088 4.814 4.814 123 HA ASN 14 HA ASN 14 -4.914 7.258 7.258 124 1HB ASN 14 2HB ASN 14 -3.068 8.398 8.398 125 2HB ASN 14 1HB ASN 14 -4.155 7.671 7.671 126 1HD2 ASN 14 2HD2 ASN 14 -1.725 5.398 5.398 127 2HD2 ASN 14 1HD2 ASN 14 -3.361 5.846 5.846 128 H GLU 15 H GLU 15 -3.080 8.114 8.114 129 HA GLU 15 HA GLU 15 -2.075 6.032 6.032 130 1HB GLU 15 2HB GLU 15 -2.779 8.325 8.325 131 2HB GLU 15 1HB GLU 15 -1.407 8.979 8.979 132 1HG GLU 15 2HG GLU 15 -0.020 7.295 7.295 133 2HG GLU 15 1HG GLU 15 -1.420 7.409 7.409 134 H LYS 16 H LYS 16 -0.634 8.108 8.108 135 HA LYS 16 HA LYS 16 2.096 7.655 7.655 136 1HB LYS 16 2HB LYS 16 0.773 9.084 9.084 137 2HB LYS 16 1HB LYS 16 0.855 7.648 7.648 138 1HG LYS 16 2HG LYS 16 3.261 7.656 7.656 139 2HG LYS 16 1HG LYS 16 3.285 8.921 8.921 140 1HD LYS 16 2HD LYS 16 2.610 10.580 10.580 141 2HD LYS 16 1HD LYS 16 1.914 9.413 9.413 142 1HE LYS 16 2HE LYS 16 4.279 8.553 8.553 143 2HE LYS 16 1HE LYS 16 4.854 9.972 9.972 144 1HZ LYS 16 3HZ LYS 16 3.421 11.338 11.338 145 2HZ LYS 16 2HZ LYS 16 3.153 9.950 9.950 146 3HZ LYS 16 1HZ LYS 16 4.720 10.587 10.587 147 H GLU 17 H GLU 17 -0.198 5.621 5.621 148 HA GLU 17 HA GLU 17 1.792 3.636 3.636 149 1HB GLU 17 2HB GLU 17 -0.849 4.271 4.271 150 2HB GLU 17 1HB GLU 17 -1.000 2.736 2.736 151 1HG GLU 17 2HG GLU 17 0.445 1.624 1.624 152 2HG GLU 17 1HG GLU 17 1.019 3.144 3.144 153 H LEU 18 H LEU 18 -0.773 3.737 3.737 154 HA LEU 18 HA LEU 18 -0.165 1.261 1.261 155 1HB LEU 18 2HB LEU 18 -2.168 2.620 2.620 156 2HB LEU 18 1HB LEU 18 -1.167 3.904 3.904 157 HG LEU 18 HG LEU 18 -0.442 2.432 2.432 158 1HD1 LEU 18 1HD1 LEU 18 -2.250 0.360 0.360 159 2HD1 LEU 18 3HD1 LEU 18 -1.413 0.173 0.173 160 3HD1 LEU 18 2HD1 LEU 18 -0.488 0.292 0.292 161 1HD2 LEU 18 2HD2 LEU 18 -2.631 3.710 3.710 162 2HD2 LEU 18 1HD2 LEU 18 -2.512 2.320 2.320 163 3HD2 LEU 18 3HD2 LEU 18 -3.444 2.200 2.200 164 H ARG 19 H ARG 19 1.473 4.351 4.351 165 HA ARG 19 HA ARG 19 3.241 3.650 3.650 166 1HB ARG 19 2HB ARG 19 2.392 5.953 5.953 167 2HB ARG 19 1HB ARG 19 3.134 5.990 5.990 168 1HG ARG 19 2HG ARG 19 5.276 5.274 5.274 169 2HG ARG 19 1HG ARG 19 4.382 6.289 6.289 170 1HD ARG 19 2HD ARG 19 4.210 7.825 7.825 171 2HD ARG 19 1HD ARG 19 5.783 7.050 7.050 172 HE ARG 19 HE ARG 19 5.424 7.999 7.999 173 1HH1 ARG 19 1HH2 ARG 19 6.434 8.876 8.876 174 2HH1 ARG 19 2HH2 ARG 19 7.438 10.169 10.169 175 1HH2 ARG 19 1HH1 ARG 19 6.737 9.682 9.682 176 2HH2 ARG 19 2HH1 ARG 19 7.608 10.623 10.623 177 H ASP 20 H ASP 20 3.198 3.687 3.687 178 HA ASP 20 HA ASP 20 6.099 3.025 3.025 179 1HB ASP 20 2HB ASP 20 5.018 4.690 4.690 180 2HB ASP 20 1HB ASP 20 4.011 3.392 3.392 181 H PHE 21 H PHE 21 3.647 1.230 1.230 182 HA PHE 21 HA PHE 21 3.893 -1.028 -1.028 183 1HB PHE 21 2HB PHE 21 1.734 -0.282 -0.282 184 2HB PHE 21 1HB PHE 21 2.402 -0.726 -0.726 185 HD1 PHE 21 2HD PHE 21 1.198 -2.016 -2.016 186 HD2 PHE 21 1HD PHE 21 2.759 -3.037 -3.037 187 HE1 PHE 21 2HE PHE 21 0.602 -4.382 -4.382 188 HE2 PHE 21 1HE PHE 21 2.157 -5.412 -5.412 189 1HZ PHE 21 HZ PHE 21 1.078 -6.086 -6.086 190 H ILE 22 H ILE 22 4.193 -0.559 -0.559 191 HA ILE 22 HA ILE 22 5.689 -2.918 -2.918 192 HB ILE 22 HB ILE 22 5.635 -0.255 -0.255 193 1HG1 ILE 22 2HG1 ILE 22 4.067 -2.817 -2.817 194 2HG1 ILE 22 1HG1 ILE 22 3.424 -1.343 -1.343 195 1HG2 ILE 22 3HG2 ILE 22 7.453 -2.243 -2.243 196 2HG2 ILE 22 2HG2 ILE 22 6.133 -2.754 -2.754 197 3HG2 ILE 22 1HG2 ILE 22 6.854 -1.158 -1.158 198 1HD1 ILE 22 1HD1 ILE 22 4.079 -0.145 -0.145 199 2HD1 ILE 22 3HD1 ILE 22 4.393 -1.737 -1.737 200 3HD1 ILE 22 2HD1 ILE 22 2.766 -1.312 -1.312 201 H GLU 23 H GLU 23 6.637 0.302 0.302 202 HA GLU 23 HA GLU 23 9.473 0.023 0.023 203 1HB GLU 23 2HB GLU 23 8.228 2.152 2.152 204 2HB GLU 23 1HB GLU 23 7.865 1.619 1.619 205 1HG GLU 23 2HG GLU 23 10.017 1.956 1.956 206 2HG GLU 23 1HG GLU 23 10.724 1.559 1.559 207 H LYS 24 H LYS 24 7.233 -0.657 -0.657 208 HA LYS 24 HA LYS 24 9.398 -1.913 -1.913 209 1HB LYS 24 2HB LYS 24 7.692 -0.268 -0.268 210 2HB LYS 24 1HB LYS 24 6.450 -1.481 -1.481 211 1HG LYS 24 2HG LYS 24 6.895 -2.221 -2.221 212 2HG LYS 24 1HG LYS 24 8.344 -2.934 -2.934 213 1HD LYS 24 2HD LYS 24 9.731 -1.314 -1.314 214 2HD LYS 24 1HD LYS 24 8.492 -0.061 -0.061 215 1HE LYS 24 2HE LYS 24 7.561 -0.658 -0.658 216 2HE LYS 24 1HE LYS 24 8.106 -2.342 -2.342 217 1HZ LYS 24 2HZ LYS 24 10.393 -1.582 -1.582 218 2HZ LYS 24 1HZ LYS 24 9.867 0.025 0.025 219 3HZ LYS 24 3HZ LYS 24 9.484 -1.110 -1.110 220 H PHE 25 H PHE 25 7.991 -3.013 -3.013 221 HA PHE 25 HA PHE 25 6.816 -5.532 -5.532 222 1HB PHE 25 2HB PHE 25 5.467 -4.295 -4.295 223 2HB PHE 25 1HB PHE 25 6.844 -4.004 -4.004 224 HD1 PHE 25 1HD PHE 25 6.093 -7.307 -7.307 225 HD2 PHE 25 2HD PHE 25 5.858 -4.822 -4.822 226 HE1 PHE 25 1HE PHE 25 5.493 -9.286 -9.286 227 HE2 PHE 25 2HE PHE 25 5.257 -6.816 -6.816 228 1HZ PHE 25 HZ PHE 25 5.076 -9.047 -9.047 229 H LYS 26 H LYS 26 8.606 -4.899 -4.899 230 HA LYS 26 HA LYS 26 11.053 -6.212 -6.212 231 1HB LYS 26 2HB LYS 26 8.760 -7.937 -7.937 232 2HB LYS 26 1HB LYS 26 9.881 -8.250 -8.250 233 1HG LYS 26 2HG LYS 26 10.690 -8.164 -8.164 234 2HG LYS 26 1HG LYS 26 10.326 -9.647 -9.647 235 1HD LYS 26 2HD LYS 26 12.340 -7.710 -7.710 236 2HD LYS 26 1HD LYS 26 12.814 -8.833 -8.833 237 1HE LYS 26 2HE LYS 26 11.396 -10.440 -10.440 238 2HE LYS 26 1HE LYS 26 12.357 -9.366 -9.366 239 1HZ LYS 26 2HZ LYS 26 14.268 -9.835 -9.835 240 2HZ LYS 26 1HZ LYS 26 13.328 -11.044 -11.044 241 3HZ LYS 26 3HZ LYS 26 13.748 -11.179 -11.179 242 H GLY 27 H GLY 27 8.561 -5.690 -5.690 243 1HA GLY 27 2HA GLY 27 10.286 -5.818 -5.818 244 2HA GLY 27 1HA GLY 27 8.672 -5.107 -5.107 245 H ARG 28 H ARG 28 9.160 -3.177 -3.177 246 HA ARG 28 HA ARG 28 9.864 -0.927 -0.927 247 1HB ARG 28 2HB ARG 28 11.914 -2.278 -2.278 248 2HB ARG 28 1HB ARG 28 12.397 -2.140 -2.140 249 1HG ARG 28 2HG ARG 28 12.978 0.064 0.064 250 2HG ARG 28 1HG ARG 28 11.688 0.404 0.404 251 1HD ARG 28 2HD ARG 28 13.911 0.559 0.559 252 2HD ARG 28 1HD ARG 28 12.980 -0.791 -0.791 253 HE ARG 28 HE ARG 28 14.335 -1.919 -1.919 254 1HH1 ARG 28 1HH2 ARG 28 15.285 -0.129 -0.129 255 2HH1 ARG 28 2HH2 ARG 28 16.824 -0.911 -0.911 256 1HH2 ARG 28 1HH1 ARG 28 16.334 -2.906 -2.906 257 2HH2 ARG 28 2HH1 ARG 28 17.414 -2.466 -2.466 Start of MODEL 10 1 1H GLN 1 1HT GLN 1 -9.382 9.206 9.206 2 2H GLN 1 3HT GLN 1 -8.354 10.256 10.256 3 3H GLN 1 2HT GLN 1 -7.765 8.767 8.767 4 HA GLN 1 HA GLN 1 -8.125 8.472 8.472 5 1HB GLN 1 2HB GLN 1 -10.321 9.160 9.160 6 2HB GLN 1 1HB GLN 1 -9.460 10.516 10.516 7 1HG GLN 1 2HG GLN 1 -10.981 10.756 10.756 8 2HG GLN 1 1HG GLN 1 -11.289 9.024 9.024 9 1HE2 GLN 1 2HE2 GLN 1 -13.617 11.341 11.341 10 2HE2 GLN 1 1HE2 GLN 1 -12.279 12.003 12.003 11 H GLN 2 H GLN 2 -8.586 6.966 6.966 12 HA GLN 2 HA GLN 2 -9.815 4.616 4.616 13 1HB GLN 2 2HB GLN 2 -11.731 6.346 6.346 14 2HB GLN 2 1HB GLN 2 -11.450 5.865 5.865 15 1HG GLN 2 2HG GLN 2 -13.186 4.438 4.438 16 2HG GLN 2 1HG GLN 2 -11.722 3.462 3.462 17 1HE2 GLN 2 2HE2 GLN 2 -13.320 4.249 4.249 18 2HE2 GLN 2 1HE2 GLN 2 -13.963 4.972 4.972 19 H TYR 3 H TYR 3 -7.993 3.607 3.607 20 HA TYR 3 HA TYR 3 -7.604 3.786 3.786 21 1HB TYR 3 2HB TYR 3 -5.832 2.877 2.877 22 2HB TYR 3 1HB TYR 3 -5.348 2.849 2.849 23 HD1 TYR 3 2HD TYR 3 -6.707 5.100 5.100 24 HD2 TYR 3 1HD TYR 3 -4.468 4.786 4.786 25 HE1 TYR 3 2HE TYR 3 -6.242 7.516 7.516 26 HE2 TYR 3 1HE TYR 3 -3.975 7.216 7.216 27 HH TYR 3 HH TYR 3 -5.443 9.337 9.337 28 H THR 4 H THR 4 -8.462 2.165 2.165 29 HA THR 4 HA THR 4 -9.385 -0.326 -0.326 30 HB THR 4 HB THR 4 -8.951 0.380 0.380 31 HG1 THR 4 1HG THR 4 -11.207 0.917 0.917 32 1HG2 THR 4 1HG2 THR 4 -9.580 -1.965 -1.965 33 2HG2 THR 4 3HG2 THR 4 -11.002 -1.376 -1.376 34 3HG2 THR 4 2HG2 THR 4 -10.854 -1.120 -1.120 35 H ALA 5 H ALA 5 -6.294 0.689 0.689 36 HA ALA 5 HA ALA 5 -5.078 -1.395 -1.395 37 1HB ALA 5 1HB ALA 5 -4.348 0.764 0.764 38 2HB ALA 5 3HB ALA 5 -3.290 -0.628 -0.628 39 3HB ALA 5 2HB ALA 5 -3.441 0.099 0.099 40 H LYS 6 H LYS 6 -5.953 -3.463 -3.463 41 HA LYS 6 HA LYS 6 -5.472 -4.387 -4.387 42 1HB LYS 6 2HB LYS 6 -7.279 -5.015 -5.015 43 2HB LYS 6 1HB LYS 6 -6.657 -6.445 -6.445 44 1HG LYS 6 2HG LYS 6 -7.327 -4.722 -4.722 45 2HG LYS 6 1HG LYS 6 -8.622 -4.483 -4.483 46 1HD LYS 6 2HD LYS 6 -9.354 -6.293 -6.293 47 2HD LYS 6 1HD LYS 6 -8.758 -7.046 -7.046 48 1HE LYS 6 2HE LYS 6 -7.287 -8.260 -8.260 49 2HE LYS 6 1HE LYS 6 -6.541 -6.764 -6.764 50 1HZ LYS 6 2HZ LYS 6 -9.044 -7.952 -7.952 51 2HZ LYS 6 1HZ LYS 6 -7.514 -8.112 -8.112 52 3HZ LYS 6 3HZ LYS 6 -8.235 -6.582 -6.582 53 H ILE 7 H ILE 7 -3.192 -3.888 -3.888 54 HA ILE 7 HA ILE 7 -1.970 -5.663 -5.663 55 HB ILE 7 HB ILE 7 -0.900 -3.698 -3.698 56 1HG1 ILE 7 2HG1 ILE 7 0.755 -5.873 -5.873 57 2HG1 ILE 7 1HG1 ILE 7 0.674 -5.567 -5.567 58 1HG2 ILE 7 2HG2 ILE 7 -1.548 -4.571 -4.571 59 2HG2 ILE 7 1HG2 ILE 7 -0.013 -3.725 -3.725 60 3HG2 ILE 7 3HG2 ILE 7 -1.511 -2.959 -2.959 61 1HD1 ILE 7 2HD1 ILE 7 1.374 -3.386 -3.386 62 2HD1 ILE 7 1HD1 ILE 7 2.603 -4.467 -4.467 63 3HD1 ILE 7 3HD1 ILE 7 1.666 -3.433 -3.433 64 H LYS 8 H LYS 8 -0.611 -6.213 -6.213 65 HA LYS 8 HA LYS 8 -0.422 -9.025 -9.025 66 1HB LYS 8 2HB LYS 8 0.677 -7.131 -7.131 67 2HB LYS 8 1HB LYS 8 -0.345 -8.019 -8.019 68 1HG LYS 8 2HG LYS 8 1.415 -9.529 -9.529 69 2HG LYS 8 1HG LYS 8 2.115 -8.839 -8.839 70 1HD LYS 8 2HD LYS 8 1.042 -10.314 -10.314 71 2HD LYS 8 1HD LYS 8 -0.423 -10.319 -10.319 72 1HE LYS 8 2HE LYS 8 1.126 -11.588 -11.588 73 2HE LYS 8 1HE LYS 8 2.048 -11.999 -11.999 74 1HZ LYS 8 2HZ LYS 8 0.001 -12.737 -12.737 75 2HZ LYS 8 1HZ LYS 8 -0.880 -12.365 -12.365 76 3HZ LYS 8 3HZ LYS 8 0.275 -13.606 -13.606 77 H GLY 9 H GLY 9 -2.926 -7.011 -7.011 78 1HA GLY 9 2HA GLY 9 -5.166 -8.327 -8.327 79 2HA GLY 9 1HA GLY 9 -4.341 -9.351 -9.351 80 H ARG 10 H ARG 10 -4.333 -5.823 -5.823 81 HA ARG 10 HA ARG 10 -5.774 -5.358 -5.358 82 1HB ARG 10 2HB ARG 10 -3.633 -3.919 -3.919 83 2HB ARG 10 1HB ARG 10 -3.752 -5.626 -5.626 84 1HG ARG 10 2HG ARG 10 -2.346 -6.252 -6.252 85 2HG ARG 10 1HG ARG 10 -2.386 -4.608 -4.608 86 1HD ARG 10 2HD ARG 10 -0.665 -3.979 -3.979 87 2HD ARG 10 1HD ARG 10 -1.459 -4.651 -4.651 88 HE ARG 10 HE ARG 10 0.489 -6.038 -6.038 89 1HH1 ARG 10 1HH2 ARG 10 -2.137 -6.402 -6.402 90 2HH1 ARG 10 2HH2 ARG 10 -1.644 -7.992 -7.992 91 1HH2 ARG 10 1HH1 ARG 10 1.087 -8.096 -8.096 92 2HH2 ARG 10 2HH1 ARG 10 0.158 -8.944 -8.944 93 H THR 11 H THR 11 -7.119 -3.770 -3.770 94 HA THR 11 HA THR 11 -6.306 -1.807 -1.807 95 HB THR 11 HB THR 11 -8.527 -0.782 -0.782 96 HG1 THR 11 1HG THR 11 -9.214 -2.206 -2.206 97 1HG2 THR 11 1HG2 THR 11 -8.009 -1.777 -1.777 98 2HG2 THR 11 3HG2 THR 11 -8.981 -3.113 -3.113 99 3HG2 THR 11 2HG2 THR 11 -9.662 -1.488 -1.488 100 H PHE 12 H PHE 12 -5.749 0.397 0.397 101 HA PHE 12 HA PHE 12 -4.736 0.783 0.783 102 1HB PHE 12 2HB PHE 12 -3.950 1.652 1.652 103 2HB PHE 12 1HB PHE 12 -3.397 2.586 2.586 104 HD1 PHE 12 1HD PHE 12 -3.432 -0.864 -0.864 105 HD2 PHE 12 2HD PHE 12 -1.678 1.788 1.788 106 HE1 PHE 12 1HE PHE 12 -1.609 -2.507 -2.507 107 HE2 PHE 12 2HE PHE 12 0.099 0.129 0.129 108 1HZ PHE 12 HZ PHE 12 0.121 -2.015 -2.015 109 H ARG 13 H ARG 13 -5.036 2.826 2.826 110 HA ARG 13 HA ARG 13 -7.595 4.130 4.130 111 1HB ARG 13 2HB ARG 13 -6.537 3.511 3.511 112 2HB ARG 13 1HB ARG 13 -5.511 4.927 4.927 113 1HG ARG 13 2HG ARG 13 -7.772 6.163 6.163 114 2HG ARG 13 1HG ARG 13 -8.491 4.796 4.796 115 1HD ARG 13 2HD ARG 13 -6.220 6.465 6.465 116 2HD ARG 13 1HD ARG 13 -7.931 6.737 6.737 117 HE ARG 13 HE ARG 13 -7.500 3.990 3.990 118 1HH1 ARG 13 1HH2 ARG 13 -6.252 6.983 6.983 119 2HH1 ARG 13 2HH2 ARG 13 -5.916 6.280 6.280 120 1HH2 ARG 13 1HH1 ARG 13 -7.048 3.124 3.124 121 2HH2 ARG 13 2HH1 ARG 13 -6.361 4.119 4.119 122 H ASN 14 H ASN 14 -4.192 5.240 5.240 123 HA ASN 14 HA ASN 14 -4.935 7.547 7.547 124 1HB ASN 14 2HB ASN 14 -3.213 8.802 8.802 125 2HB ASN 14 1HB ASN 14 -4.374 8.120 8.120 126 1HD2 ASN 14 2HD2 ASN 14 -2.010 5.960 5.960 127 2HD2 ASN 14 1HD2 ASN 14 -3.657 6.339 6.339 128 H GLU 15 H GLU 15 -3.296 8.193 8.193 129 HA GLU 15 HA GLU 15 -2.056 6.098 6.098 130 1HB GLU 15 2HB GLU 15 -2.656 8.371 8.371 131 2HB GLU 15 1HB GLU 15 -1.337 9.037 9.037 132 1HG GLU 15 2HG GLU 15 0.110 7.258 7.258 133 2HG GLU 15 1HG GLU 15 -1.204 7.364 7.364 134 H LYS 16 H LYS 16 -0.716 8.243 8.243 135 HA LYS 16 HA LYS 16 2.019 7.663 7.663 136 1HB LYS 16 2HB LYS 16 0.488 9.161 9.161 137 2HB LYS 16 1HB LYS 16 0.827 7.834 7.834 138 1HG LYS 16 2HG LYS 16 3.289 8.120 8.120 139 2HG LYS 16 1HG LYS 16 2.798 9.656 9.656 140 1HD LYS 16 2HD LYS 16 1.846 9.142 9.142 141 2HD LYS 16 1HD LYS 16 3.579 9.416 9.416 142 1HE LYS 16 2HE LYS 16 1.671 11.273 11.273 143 2HE LYS 16 1HE LYS 16 1.974 11.486 11.486 144 1HZ LYS 16 2HZ LYS 16 4.379 11.351 11.351 145 2HZ LYS 16 1HZ LYS 16 4.010 11.354 11.354 146 3HZ LYS 16 3HZ LYS 16 3.631 12.704 12.704 147 H GLU 17 H GLU 17 -0.374 5.924 5.924 148 HA GLU 17 HA GLU 17 1.480 3.875 3.875 149 1HB GLU 17 2HB GLU 17 -0.798 4.599 4.599 150 2HB GLU 17 1HB GLU 17 -1.527 3.613 3.613 151 1HG GLU 17 2HG GLU 17 -0.520 1.619 1.619 152 2HG GLU 17 1HG GLU 17 0.566 2.526 2.526 153 H LEU 18 H LEU 18 -0.908 4.101 4.101 154 HA LEU 18 HA LEU 18 -0.568 1.488 1.488 155 1HB LEU 18 2HB LEU 18 -2.374 3.020 3.020 156 2HB LEU 18 1HB LEU 18 -1.213 4.200 4.200 157 HG LEU 18 HG LEU 18 -0.518 2.648 2.648 158 1HD1 LEU 18 3HD1 LEU 18 -0.938 0.545 0.545 159 2HD1 LEU 18 2HD1 LEU 18 -2.671 0.811 0.811 160 3HD1 LEU 18 1HD1 LEU 18 -1.670 0.515 0.515 161 1HD2 LEU 18 2HD2 LEU 18 -3.416 3.345 3.345 162 2HD2 LEU 18 1HD2 LEU 18 -2.235 4.001 4.001 163 3HD2 LEU 18 3HD2 LEU 18 -2.919 2.396 2.396 164 H ARG 19 H ARG 19 1.426 4.355 4.355 165 HA ARG 19 HA ARG 19 3.223 3.294 3.294 166 1HB ARG 19 2HB ARG 19 2.498 5.652 5.652 167 2HB ARG 19 1HB ARG 19 3.126 5.877 5.877 168 1HG ARG 19 2HG ARG 19 5.142 6.386 6.386 169 2HG ARG 19 1HG ARG 19 5.247 4.766 4.766 170 1HD ARG 19 2HD ARG 19 4.981 5.589 5.589 171 2HD ARG 19 1HD ARG 19 3.482 6.413 6.413 172 HE ARG 19 HE ARG 19 5.894 7.723 7.723 173 1HH1 ARG 19 1HH2 ARG 19 3.662 7.475 7.475 174 2HH1 ARG 19 2HH2 ARG 19 4.030 9.061 9.061 175 1HH2 ARG 19 1HH1 ARG 19 6.335 9.768 9.768 176 2HH2 ARG 19 2HH1 ARG 19 5.526 10.347 10.347 177 H ASP 20 H ASP 20 2.937 3.533 3.533 178 HA ASP 20 HA ASP 20 5.819 3.230 3.230 179 1HB ASP 20 2HB ASP 20 3.820 4.369 4.369 180 2HB ASP 20 1HB ASP 20 3.695 2.752 2.752 181 H PHE 21 H PHE 21 3.115 1.088 1.088 182 HA PHE 21 HA PHE 21 4.256 -1.191 -1.191 183 1HB PHE 21 2HB PHE 21 1.876 -1.203 -1.203 184 2HB PHE 21 1HB PHE 21 2.028 -0.774 -0.774 185 HD1 PHE 21 2HD PHE 21 4.249 -3.321 -3.321 186 HD2 PHE 21 1HD PHE 21 0.625 -2.655 -2.655 187 HE1 PHE 21 2HE PHE 21 4.244 -5.678 -5.678 188 HE2 PHE 21 1HE PHE 21 0.621 -5.057 -5.057 189 1HZ PHE 21 HZ PHE 21 2.423 -6.568 -6.568 190 H ILE 22 H ILE 22 4.148 -0.047 -0.047 191 HA ILE 22 HA ILE 22 5.474 -2.216 -2.216 192 HB ILE 22 HB ILE 22 5.653 0.738 0.738 193 1HG1 ILE 22 2HG1 ILE 22 3.329 -0.103 -0.103 194 2HG1 ILE 22 1HG1 ILE 22 3.808 0.286 0.286 195 1HG2 ILE 22 1HG2 ILE 22 7.137 -1.327 -1.327 196 2HG2 ILE 22 3HG2 ILE 22 5.797 -1.115 -1.115 197 3HG2 ILE 22 2HG2 ILE 22 6.840 0.250 0.250 198 1HD1 ILE 22 1HD1 ILE 22 4.446 -2.184 -2.184 199 2HD1 ILE 22 3HD1 ILE 22 3.577 -2.447 -2.447 200 3HD1 ILE 22 2HD1 ILE 22 2.724 -1.824 -1.824 201 H GLU 23 H GLU 23 6.737 0.481 0.481 202 HA GLU 23 HA GLU 23 9.521 0.170 0.170 203 1HB GLU 23 2HB GLU 23 8.350 2.099 2.099 204 2HB GLU 23 1HB GLU 23 8.200 1.079 1.079 205 1HG GLU 23 2HG GLU 23 10.828 0.768 0.768 206 2HG GLU 23 1HG GLU 23 10.625 2.358 2.358 207 H LYS 24 H LYS 24 7.409 -1.194 -1.194 208 HA LYS 24 HA LYS 24 9.574 -3.012 -3.012 209 1HB LYS 24 2HB LYS 24 8.192 -1.673 -1.673 210 2HB LYS 24 1HB LYS 24 6.745 -2.487 -2.487 211 1HG LYS 24 2HG LYS 24 7.181 -4.391 -4.391 212 2HG LYS 24 1HG LYS 24 8.911 -4.316 -4.316 213 1HD LYS 24 2HD LYS 24 9.339 -2.904 -2.904 214 2HD LYS 24 1HD LYS 24 7.671 -2.332 -2.332 215 1HE LYS 24 2HE LYS 24 7.004 -4.084 -4.084 216 2HE LYS 24 1HE LYS 24 8.010 -5.249 -5.249 217 1HZ LYS 24 2HZ LYS 24 9.975 -4.263 -4.263 218 2HZ LYS 24 1HZ LYS 24 8.991 -3.202 -3.202 219 3HZ LYS 24 3HZ LYS 24 8.911 -4.871 -4.871 220 H PHE 25 H PHE 25 7.877 -3.178 -3.178 221 HA PHE 25 HA PHE 25 6.556 -5.829 -5.829 222 1HB PHE 25 2HB PHE 25 5.260 -4.032 -4.032 223 2HB PHE 25 1HB PHE 25 6.568 -3.607 -3.607 224 HD1 PHE 25 2HD PHE 25 5.290 -7.033 -7.033 225 HD2 PHE 25 1HD PHE 25 5.540 -3.785 -3.785 226 HE1 PHE 25 2HE PHE 25 4.319 -8.485 -8.485 227 HE2 PHE 25 1HE PHE 25 4.565 -5.241 -5.241 228 1HZ PHE 25 HZ PHE 25 3.954 -7.590 -7.590 229 H LYS 26 H LYS 26 9.586 -4.704 -4.704 230 HA LYS 26 HA LYS 26 11.427 -5.650 -5.650 231 1HB LYS 26 2HB LYS 26 9.618 -8.080 -8.080 232 2HB LYS 26 1HB LYS 26 11.376 -8.057 -8.057 233 1HG LYS 26 2HG LYS 26 10.582 -6.814 -6.814 234 2HG LYS 26 1HG LYS 26 9.638 -8.293 -8.293 235 1HD LYS 26 2HD LYS 26 12.194 -9.076 -9.076 236 2HD LYS 26 1HD LYS 26 12.498 -7.962 -7.962 237 1HE LYS 26 2HE LYS 26 10.405 -9.441 -9.441 238 2HE LYS 26 1HE LYS 26 11.295 -10.655 -10.655 239 1HZ LYS 26 3HZ LYS 26 13.361 -9.736 -9.736 240 2HZ LYS 26 2HZ LYS 26 12.371 -8.843 -8.843 241 3HZ LYS 26 1HZ LYS 26 12.330 -10.542 -10.542 242 H GLY 27 H GLY 27 9.335 -4.157 -4.157 243 1HA GLY 27 2HA GLY 27 10.070 -4.809 -4.809 244 2HA GLY 27 1HA GLY 27 8.358 -5.043 -5.043 245 H ARG 28 H ARG 28 10.653 -2.583 -2.583 246 HA ARG 28 HA ARG 28 8.885 -0.405 -0.405 247 1HB ARG 28 2HB ARG 28 10.974 0.945 0.945 248 2HB ARG 28 1HB ARG 28 11.138 -0.454 -0.454 249 1HG ARG 28 2HG ARG 28 12.036 -1.625 -1.625 250 2HG ARG 28 1HG ARG 28 12.362 0.035 0.035 251 1HD ARG 28 2HD ARG 28 14.066 0.280 0.280 252 2HD ARG 28 1HD ARG 28 13.213 -0.638 -0.638 253 HE ARG 28 HE ARG 28 13.758 -2.576 -2.576 254 1HH1 ARG 28 1HH2 ARG 28 15.751 -0.159 -0.159 255 2HH1 ARG 28 2HH2 ARG 28 17.183 -1.120 -1.120 256 1HH2 ARG 28 1HH1 ARG 28 15.637 -3.785 -3.785 257 2HH2 ARG 28 2HH1 ARG 28 17.121 -3.151 -3.151 Start of MODEL 11 1 1H GLN 1 3HT GLN 1 -13.102 4.066 4.066 2 2H GLN 1 2HT GLN 1 -12.614 4.125 4.125 3 3H GLN 1 1HT GLN 1 -14.266 4.162 4.162 4 HA GLN 1 HA GLN 1 -14.027 6.326 6.326 5 1HB GLN 1 2HB GLN 1 -14.342 5.836 5.836 6 2HB GLN 1 1HB GLN 1 -12.650 6.308 6.308 7 1HG GLN 1 2HG GLN 1 -13.495 8.386 8.386 8 2HG GLN 1 1HG GLN 1 -15.022 7.978 7.978 9 1HE2 GLN 1 2HE2 GLN 1 -14.052 9.388 9.388 10 2HE2 GLN 1 1HE2 GLN 1 -15.303 8.799 8.799 11 H GLN 2 H GLN 2 -11.008 5.605 5.605 12 HA GLN 2 HA GLN 2 -9.482 7.531 7.531 13 1HB GLN 2 2HB GLN 2 -8.776 5.513 5.513 14 2HB GLN 2 1HB GLN 2 -7.637 6.684 6.684 15 1HG GLN 2 2HG GLN 2 -10.275 7.424 7.424 16 2HG GLN 2 1HG GLN 2 -8.719 7.458 7.458 17 1HE2 GLN 2 2HE2 GLN 2 -9.763 10.573 10.573 18 2HE2 GLN 2 1HE2 GLN 2 -10.847 9.343 9.343 19 H TYR 3 H TYR 3 -8.146 4.304 4.304 20 HA TYR 3 HA TYR 3 -7.908 3.885 3.885 21 1HB TYR 3 2HB TYR 3 -5.965 3.848 3.848 22 2HB TYR 3 1HB TYR 3 -5.751 2.633 2.633 23 HD1 TYR 3 2HD TYR 3 -6.595 6.269 6.269 24 HD2 TYR 3 1HD TYR 3 -4.417 3.212 3.212 25 HE1 TYR 3 2HE TYR 3 -5.660 7.986 7.986 26 HE2 TYR 3 1HE TYR 3 -3.457 4.935 4.935 27 HH TYR 3 HH TYR 3 -3.796 8.324 8.324 28 H THR 4 H THR 4 -9.308 2.272 2.272 29 HA THR 4 HA THR 4 -9.644 -0.007 -0.007 30 HB THR 4 HB THR 4 -11.018 0.639 0.639 31 HG1 THR 4 1HG THR 4 -12.231 1.989 1.989 32 1HG2 THR 4 3HG2 THR 4 -11.289 -1.677 -1.677 33 2HG2 THR 4 2HG2 THR 4 -11.877 -1.038 -1.038 34 3HG2 THR 4 1HG2 THR 4 -12.806 -0.780 -0.780 35 H ALA 5 H ALA 5 -7.680 0.785 0.785 36 HA ALA 5 HA ALA 5 -7.599 -1.427 -1.427 37 1HB ALA 5 2HB ALA 5 -6.180 0.859 0.859 38 2HB ALA 5 1HB ALA 5 -5.001 -0.330 -0.330 39 3HB ALA 5 3HB ALA 5 -5.655 -0.434 -0.434 40 H LYS 6 H LYS 6 -6.740 -3.497 -3.497 41 HA LYS 6 HA LYS 6 -5.610 -4.317 -4.317 42 1HB LYS 6 2HB LYS 6 -7.335 -5.727 -5.727 43 2HB LYS 6 1HB LYS 6 -6.575 -6.575 -6.575 44 1HG LYS 6 2HG LYS 6 -7.692 -4.885 -4.885 45 2HG LYS 6 1HG LYS 6 -8.621 -4.349 -4.349 46 1HD LYS 6 2HD LYS 6 -8.527 -7.271 -7.271 47 2HD LYS 6 1HD LYS 6 -9.639 -6.187 -6.187 48 1HE LYS 6 2HE LYS 6 -10.817 -5.663 -5.663 49 2HE LYS 6 1HE LYS 6 -9.508 -6.271 -6.271 50 1HZ LYS 6 1HZ LYS 6 -9.866 -8.478 -8.478 51 2HZ LYS 6 3HZ LYS 6 -11.285 -7.845 -7.845 52 3HZ LYS 6 2HZ LYS 6 -11.137 -7.971 -7.971 53 H ILE 7 H ILE 7 -3.629 -3.386 -3.386 54 HA ILE 7 HA ILE 7 -2.483 -4.715 -4.715 55 HB ILE 7 HB ILE 7 -1.585 -2.674 -2.674 56 1HG1 ILE 7 2HG1 ILE 7 0.522 -4.717 -4.717 57 2HG1 ILE 7 1HG1 ILE 7 0.092 -4.277 -4.277 58 1HG2 ILE 7 1HG2 ILE 7 -1.884 -3.838 -3.838 59 2HG2 ILE 7 3HG2 ILE 7 -0.249 -3.199 -3.199 60 3HG2 ILE 7 2HG2 ILE 7 -1.641 -2.148 -2.148 61 1HD1 ILE 7 3HD1 ILE 7 0.957 -2.269 -2.269 62 2HD1 ILE 7 2HD1 ILE 7 2.067 -3.014 -3.014 63 3HD1 ILE 7 1HD1 ILE 7 0.754 -1.991 -1.991 64 H LYS 8 H LYS 8 -0.634 -5.343 -5.343 65 HA LYS 8 HA LYS 8 -0.101 -8.041 -8.041 66 1HB LYS 8 2HB LYS 8 1.026 -6.278 -6.278 67 2HB LYS 8 1HB LYS 8 0.027 -7.090 -7.090 68 1HG LYS 8 2HG LYS 8 1.907 -8.527 -8.527 69 2HG LYS 8 1HG LYS 8 2.324 -8.088 -8.088 70 1HD LYS 8 2HD LYS 8 0.047 -9.334 -9.334 71 2HD LYS 8 1HD LYS 8 0.377 -10.138 -10.138 72 1HE LYS 8 2HE LYS 8 2.704 -10.658 -10.658 73 2HE LYS 8 1HE LYS 8 2.140 -10.090 -10.090 74 1HZ LYS 8 3HZ LYS 8 0.764 -12.155 -12.155 75 2HZ LYS 8 2HZ LYS 8 1.793 -12.501 -12.501 76 3HZ LYS 8 1HZ LYS 8 0.340 -11.658 -11.658 77 H GLY 9 H GLY 9 -2.735 -6.519 -6.519 78 1HA GLY 9 2HA GLY 9 -4.775 -8.128 -8.128 79 2HA GLY 9 1HA GLY 9 -3.744 -9.148 -9.148 80 H ARG 10 H ARG 10 -4.467 -5.628 -5.628 81 HA ARG 10 HA ARG 10 -5.734 -5.755 -5.755 82 1HB ARG 10 2HB ARG 10 -3.797 -4.008 -4.008 83 2HB ARG 10 1HB ARG 10 -3.699 -5.735 -5.735 84 1HG ARG 10 2HG ARG 10 -2.379 -5.998 -5.998 85 2HG ARG 10 1HG ARG 10 -2.394 -4.242 -4.242 86 1HD ARG 10 2HD ARG 10 -1.332 -5.666 -5.666 87 2HD ARG 10 1HD ARG 10 -0.307 -5.135 -5.135 88 HE ARG 10 HE ARG 10 -1.846 -2.896 -2.896 89 1HH1 ARG 10 1HH2 ARG 10 0.377 -4.974 -4.974 90 2HH1 ARG 10 2HH2 ARG 10 0.865 -3.716 -3.716 91 1HH2 ARG 10 1HH1 ARG 10 -1.187 -1.304 -1.304 92 2HH2 ARG 10 2HH1 ARG 10 -0.010 -1.662 -1.662 93 H THR 11 H THR 11 -6.898 -3.908 -3.908 94 HA THR 11 HA THR 11 -7.117 -1.850 -1.850 95 HB THR 11 HB THR 11 -8.824 -1.080 -1.080 96 HG1 THR 11 1HG THR 11 -9.499 -2.925 -2.925 97 1HG2 THR 11 3HG2 THR 11 -9.137 -2.314 -2.314 98 2HG2 THR 11 2HG2 THR 11 -9.552 -3.676 -3.676 99 3HG2 THR 11 1HG2 THR 11 -10.477 -2.178 -2.178 100 H PHE 12 H PHE 12 -5.951 0.077 0.077 101 HA PHE 12 HA PHE 12 -4.326 0.457 0.457 102 1HB PHE 12 2HB PHE 12 -4.412 1.673 1.673 103 2HB PHE 12 1HB PHE 12 -3.280 2.201 2.201 104 HD1 PHE 12 1HD PHE 12 -4.495 -0.918 -0.918 105 HD2 PHE 12 2HD PHE 12 -1.262 1.060 1.060 106 HE1 PHE 12 1HE PHE 12 -3.020 -2.807 -2.807 107 HE2 PHE 12 2HE PHE 12 0.226 -0.851 -0.851 108 1HZ PHE 12 HZ PHE 12 -0.658 -2.788 -2.788 109 H ARG 13 H ARG 13 -4.541 2.218 2.218 110 HA ARG 13 HA ARG 13 -7.099 3.575 3.575 111 1HB ARG 13 2HB ARG 13 -5.102 2.919 2.919 112 2HB ARG 13 1HB ARG 13 -4.769 4.634 4.634 113 1HG ARG 13 2HG ARG 13 -7.532 4.568 4.568 114 2HG ARG 13 1HG ARG 13 -6.974 3.343 3.343 115 1HD ARG 13 2HD ARG 13 -5.182 5.280 5.280 116 2HD ARG 13 1HD ARG 13 -6.539 6.291 6.291 117 HE ARG 13 HE ARG 13 -7.681 4.348 4.348 118 1HH1 ARG 13 1HH2 ARG 13 -5.251 6.846 6.846 119 2HH1 ARG 13 2HH2 ARG 13 -5.563 7.073 7.073 120 1HH2 ARG 13 1HH1 ARG 13 -8.051 4.677 4.677 121 2HH2 ARG 13 2HH1 ARG 13 -7.131 5.862 5.862 122 H ASN 14 H ASN 14 -3.983 4.360 4.360 123 HA ASN 14 HA ASN 14 -5.124 6.769 6.769 124 1HB ASN 14 2HB ASN 14 -3.379 8.240 8.240 125 2HB ASN 14 1HB ASN 14 -4.402 7.537 7.537 126 1HD2 ASN 14 2HD2 ASN 14 -1.683 6.000 6.000 127 2HD2 ASN 14 1HD2 ASN 14 -3.288 6.542 6.542 128 H GLU 15 H GLU 15 -3.349 7.796 7.796 129 HA GLU 15 HA GLU 15 -2.215 5.770 5.770 130 1HB GLU 15 2HB GLU 15 -2.974 8.222 8.222 131 2HB GLU 15 1HB GLU 15 -1.337 8.643 8.643 132 1HG GLU 15 2HG GLU 15 -1.787 6.516 6.516 133 2HG GLU 15 1HG GLU 15 -1.776 8.221 8.221 134 H LYS 16 H LYS 16 -0.785 7.946 7.946 135 HA LYS 16 HA LYS 16 1.946 7.477 7.477 136 1HB LYS 16 2HB LYS 16 0.754 9.025 9.025 137 2HB LYS 16 1HB LYS 16 0.530 7.628 7.628 138 1HG LYS 16 2HG LYS 16 2.838 7.390 7.390 139 2HG LYS 16 1HG LYS 16 3.267 8.338 8.338 140 1HD LYS 16 2HD LYS 16 2.304 10.359 10.359 141 2HD LYS 16 1HD LYS 16 1.986 9.396 9.396 142 1HE LYS 16 2HE LYS 16 4.076 10.373 10.373 143 2HE LYS 16 1HE LYS 16 4.552 8.801 8.801 144 1HZ LYS 16 1HZ LYS 16 4.246 11.312 11.312 145 2HZ LYS 16 3HZ LYS 16 5.729 10.641 10.641 146 3HZ LYS 16 2HZ LYS 16 4.732 9.804 9.804 147 H GLU 17 H GLU 17 -0.347 5.474 5.474 148 HA GLU 17 HA GLU 17 1.632 3.541 3.541 149 1HB GLU 17 2HB GLU 17 -1.117 4.098 4.098 150 2HB GLU 17 1HB GLU 17 -1.070 2.487 2.487 151 1HG GLU 17 2HG GLU 17 -0.765 1.856 1.856 152 2HG GLU 17 1HG GLU 17 0.919 2.222 2.222 153 H LEU 18 H LEU 18 -0.649 3.706 3.706 154 HA LEU 18 HA LEU 18 -0.048 1.199 1.199 155 1HB LEU 18 2HB LEU 18 -1.883 2.931 2.931 156 2HB LEU 18 1HB LEU 18 -0.659 3.824 3.824 157 HG LEU 18 HG LEU 18 -0.261 1.498 1.498 158 1HD1 LEU 18 3HD1 LEU 18 -1.863 0.346 0.346 159 2HD1 LEU 18 2HD1 LEU 18 -3.167 1.266 1.266 160 3HD1 LEU 18 1HD1 LEU 18 -2.235 0.114 0.114 161 1HD2 LEU 18 3HD2 LEU 18 -1.450 3.802 3.802 162 2HD2 LEU 18 2HD2 LEU 18 -1.396 2.385 2.385 163 3HD2 LEU 18 1HD2 LEU 18 -2.842 2.722 2.722 164 H ARG 19 H ARG 19 1.761 4.171 4.171 165 HA ARG 19 HA ARG 19 3.708 3.334 3.334 166 1HB ARG 19 2HB ARG 19 2.737 5.599 5.599 167 2HB ARG 19 1HB ARG 19 3.273 5.895 5.895 168 1HG ARG 19 2HG ARG 19 5.646 5.435 5.435 169 2HG ARG 19 1HG ARG 19 4.987 5.514 5.514 170 1HD ARG 19 2HD ARG 19 3.933 7.793 7.793 171 2HD ARG 19 1HD ARG 19 5.323 7.709 7.709 172 HE ARG 19 HE ARG 19 6.032 7.125 7.125 173 1HH1 ARG 19 1HH2 ARG 19 5.542 9.662 9.662 174 2HH1 ARG 19 2HH2 ARG 19 6.583 10.769 10.769 175 1HH2 ARG 19 1HH1 ARG 19 7.368 8.594 8.594 176 2HH2 ARG 19 2HH1 ARG 19 7.605 10.174 10.174 177 H ASP 20 H ASP 20 3.292 3.559 3.559 178 HA ASP 20 HA ASP 20 6.234 3.247 3.247 179 1HB ASP 20 2HB ASP 20 3.861 4.132 4.132 180 2HB ASP 20 1HB ASP 20 5.297 3.547 3.547 181 H PHE 21 H PHE 21 3.618 1.231 1.231 182 HA PHE 21 HA PHE 21 4.248 -0.741 -0.741 183 1HB PHE 21 2HB PHE 21 1.954 -0.602 -0.602 184 2HB PHE 21 1HB PHE 21 2.324 -0.478 -0.478 185 HD1 PHE 21 2HD PHE 21 3.628 -2.906 -2.906 186 HD2 PHE 21 1HD PHE 21 1.248 -2.301 -2.301 187 HE1 PHE 21 2HE PHE 21 3.421 -5.347 -5.347 188 HE2 PHE 21 1HE PHE 21 1.041 -4.761 -4.761 189 1HZ PHE 21 HZ PHE 21 2.121 -6.288 -6.288 190 H ILE 22 H ILE 22 4.342 -0.604 -0.604 191 HA ILE 22 HA ILE 22 5.779 -2.992 -2.992 192 HB ILE 22 HB ILE 22 5.811 -0.396 -0.396 193 1HG1 ILE 22 2HG1 ILE 22 3.548 -1.333 -1.333 194 2HG1 ILE 22 1HG1 ILE 22 4.056 -1.474 -1.474 195 1HG2 ILE 22 1HG2 ILE 22 7.676 -1.971 -1.971 196 2HG2 ILE 22 3HG2 ILE 22 6.458 -3.177 -3.177 197 3HG2 ILE 22 2HG2 ILE 22 6.558 -1.675 -1.675 198 1HD1 ILE 22 3HD1 ILE 22 4.831 -3.833 -3.833 199 2HD1 ILE 22 2HD1 ILE 22 4.018 -3.656 -3.656 200 3HD1 ILE 22 1HD1 ILE 22 3.085 -3.587 -3.587 201 H GLU 23 H GLU 23 6.867 0.236 0.236 202 HA GLU 23 HA GLU 23 9.680 -0.123 -0.123 203 1HB GLU 23 2HB GLU 23 7.905 1.600 1.600 204 2HB GLU 23 1HB GLU 23 9.655 1.663 1.663 205 1HG GLU 23 2HG GLU 23 9.840 2.068 2.068 206 2HG GLU 23 1HG GLU 23 8.085 2.249 2.249 207 H LYS 24 H LYS 24 7.520 -0.696 -0.696 208 HA LYS 24 HA LYS 24 9.704 -2.025 -2.025 209 1HB LYS 24 2HB LYS 24 6.909 -1.023 -1.023 210 2HB LYS 24 1HB LYS 24 7.789 -2.016 -2.016 211 1HG LYS 24 2HG LYS 24 9.698 -0.350 -0.350 212 2HG LYS 24 1HG LYS 24 8.598 0.689 0.689 213 1HD LYS 24 2HD LYS 24 7.461 1.308 1.308 214 2HD LYS 24 1HD LYS 24 7.432 -0.335 -0.335 215 1HE LYS 24 2HE LYS 24 9.982 0.068 0.068 216 2HE LYS 24 1HE LYS 24 9.545 1.784 1.784 217 1HZ LYS 24 2HZ LYS 24 7.758 1.416 1.416 218 2HZ LYS 24 1HZ LYS 24 8.178 -0.226 -0.226 219 3HZ LYS 24 3HZ LYS 24 9.248 0.968 0.968 220 H PHE 25 H PHE 25 8.121 -3.105 -3.105 221 HA PHE 25 HA PHE 25 6.842 -5.530 -5.530 222 1HB PHE 25 2HB PHE 25 5.567 -4.189 -4.189 223 2HB PHE 25 1HB PHE 25 6.915 -4.134 -4.134 224 HD1 PHE 25 2HD PHE 25 5.718 -7.165 -7.165 225 HD2 PHE 25 1HD PHE 25 5.897 -5.001 -5.001 226 HE1 PHE 25 2HE PHE 25 4.827 -9.148 -9.148 227 HE2 PHE 25 1HE PHE 25 5.003 -6.993 -6.993 228 1HZ PHE 25 HZ PHE 25 4.467 -9.065 -9.065 229 H LYS 26 H LYS 26 9.889 -4.648 -4.648 230 HA LYS 26 HA LYS 26 11.815 -5.880 -5.880 231 1HB LYS 26 2HB LYS 26 10.117 -7.645 -7.645 232 2HB LYS 26 1HB LYS 26 10.496 -8.502 -8.502 233 1HG LYS 26 2HG LYS 26 12.877 -8.283 -8.283 234 2HG LYS 26 1HG LYS 26 12.581 -7.257 -7.257 235 1HD LYS 26 2HD LYS 26 11.348 -9.155 -9.155 236 2HD LYS 26 1HD LYS 26 11.803 -10.172 -10.172 237 1HE LYS 26 2HE LYS 26 13.923 -8.681 -8.681 238 2HE LYS 26 1HE LYS 26 13.320 -10.251 -10.251 239 1HZ LYS 26 2HZ LYS 26 13.701 -11.110 -11.110 240 2HZ LYS 26 1HZ LYS 26 14.456 -9.641 -9.641 241 3HZ LYS 26 3HZ LYS 26 15.135 -10.647 -10.647 242 H GLY 27 H GLY 27 9.859 -4.846 -4.846 243 1HA GLY 27 2HA GLY 27 10.629 -6.555 -6.555 244 2HA GLY 27 1HA GLY 27 8.987 -5.920 -5.920 245 H ARG 28 H ARG 28 9.518 -3.353 -3.353 246 HA ARG 28 HA ARG 28 9.994 -1.189 -1.189 247 1HB ARG 28 2HB ARG 28 12.259 -2.160 -2.160 248 2HB ARG 28 1HB ARG 28 12.457 -2.573 -2.573 249 1HG ARG 28 2HG ARG 28 13.535 -0.453 -0.453 250 2HG ARG 28 1HG ARG 28 12.025 -0.130 -0.130 251 1HD ARG 28 2HD ARG 28 11.253 1.152 1.152 252 2HD ARG 28 1HD ARG 28 11.646 -0.097 -0.097 253 HE ARG 28 HE ARG 28 13.658 1.049 1.049 254 1HH1 ARG 28 1HH2 ARG 28 12.452 1.919 1.919 255 2HH1 ARG 28 2HH2 ARG 28 13.717 3.065 3.065 256 1HH2 ARG 28 1HH1 ARG 28 15.277 2.539 2.539 257 2HH2 ARG 28 2HH1 ARG 28 15.302 3.413 3.413 Start of MODEL 12 1 1H GLN 1 1HT GLN 1 -15.108 3.860 3.860 2 2H GLN 1 3HT GLN 1 -15.420 2.313 2.313 3 3H GLN 1 2HT GLN 1 -14.391 3.374 3.374 4 HA GLN 1 HA GLN 1 -13.116 1.665 1.665 5 1HB GLN 1 2HB GLN 1 -15.170 2.176 2.176 6 2HB GLN 1 1HB GLN 1 -13.694 2.736 2.736 7 1HG GLN 1 2HG GLN 1 -13.492 0.536 0.536 8 2HG GLN 1 1HG GLN 1 -12.810 0.390 0.390 9 1HE2 GLN 1 2HE2 GLN 1 -15.944 -1.835 -1.835 10 2HE2 GLN 1 1HE2 GLN 1 -14.769 -1.326 -1.326 11 H GLN 2 H GLN 2 -10.988 2.279 2.279 12 HA GLN 2 HA GLN 2 -10.534 5.238 5.238 13 1HB GLN 2 2HB GLN 2 -9.004 2.978 2.978 14 2HB GLN 2 1HB GLN 2 -8.293 4.571 4.571 15 1HG GLN 2 2HG GLN 2 -9.184 4.979 4.979 16 2HG GLN 2 1HG GLN 2 -10.641 5.301 5.301 17 1HE2 GLN 2 2HE2 GLN 2 -12.190 2.885 2.885 18 2HE2 GLN 2 1HE2 GLN 2 -12.090 4.531 4.531 19 H TYR 3 H TYR 3 -8.206 2.585 2.585 20 HA TYR 3 HA TYR 3 -7.920 3.536 3.536 21 1HB TYR 3 2HB TYR 3 -5.991 2.562 2.562 22 2HB TYR 3 1HB TYR 3 -5.570 2.481 2.481 23 HD1 TYR 3 2HD TYR 3 -7.142 4.902 4.902 24 HD2 TYR 3 1HD TYR 3 -4.456 4.310 4.310 25 HE1 TYR 3 2HE TYR 3 -6.605 7.324 7.324 26 HE2 TYR 3 1HE TYR 3 -3.920 6.727 6.727 27 HH TYR 3 HH TYR 3 -4.875 8.826 8.826 28 H THR 4 H THR 4 -8.775 2.109 2.109 29 HA THR 4 HA THR 4 -9.396 -0.638 -0.638 30 HB THR 4 HB THR 4 -9.230 0.634 0.634 31 HG1 THR 4 1HG THR 4 -11.216 0.866 0.866 32 1HG2 THR 4 1HG2 THR 4 -9.889 -1.899 -1.899 33 2HG2 THR 4 3HG2 THR 4 -11.462 -1.128 -1.128 34 3HG2 THR 4 2HG2 THR 4 -10.632 -1.039 -1.039 35 H ALA 5 H ALA 5 -6.455 0.780 0.780 36 HA ALA 5 HA ALA 5 -5.327 -1.093 -1.093 37 1HB ALA 5 2HB ALA 5 -4.578 1.241 1.241 38 2HB ALA 5 1HB ALA 5 -3.651 0.145 0.145 39 3HB ALA 5 3HB ALA 5 -3.409 0.133 0.133 40 H LYS 6 H LYS 6 -6.172 -3.174 -3.174 41 HA LYS 6 HA LYS 6 -5.234 -4.112 -4.112 42 1HB LYS 6 2HB LYS 6 -6.242 -6.246 -6.246 43 2HB LYS 6 1HB LYS 6 -7.332 -4.879 -4.879 44 1HG LYS 6 2HG LYS 6 -7.314 -5.091 -5.091 45 2HG LYS 6 1HG LYS 6 -5.565 -5.294 -5.294 46 1HD LYS 6 2HD LYS 6 -6.615 -7.336 -7.336 47 2HD LYS 6 1HD LYS 6 -5.869 -7.662 -7.662 48 1HE LYS 6 2HE LYS 6 -7.975 -7.615 -7.615 49 2HE LYS 6 1HE LYS 6 -8.789 -6.885 -6.885 50 1HZ LYS 6 1HZ LYS 6 -7.457 -9.542 -9.542 51 2HZ LYS 6 3HZ LYS 6 -9.131 -9.307 -9.307 52 3HZ LYS 6 2HZ LYS 6 -8.315 -8.841 -8.841 53 H ILE 7 H ILE 7 -2.915 -3.448 -3.448 54 HA ILE 7 HA ILE 7 -1.325 -4.676 -4.676 55 HB ILE 7 HB ILE 7 -0.753 -3.851 -3.851 56 1HG1 ILE 7 2HG1 ILE 7 -0.278 -2.457 -2.457 57 2HG1 ILE 7 1HG1 ILE 7 -1.619 -2.111 -2.111 58 1HG2 ILE 7 1HG2 ILE 7 1.175 -4.491 -4.491 59 2HG2 ILE 7 3HG2 ILE 7 1.625 -3.648 -3.648 60 3HG2 ILE 7 2HG2 ILE 7 1.058 -5.313 -5.313 61 1HD1 ILE 7 1HD1 ILE 7 1.324 -1.836 -1.836 62 2HD1 ILE 7 3HD1 ILE 7 0.227 -0.502 -0.502 63 3HD1 ILE 7 2HD1 ILE 7 -0.019 -1.487 -1.487 64 H LYS 8 H LYS 8 -0.624 -5.818 -5.818 65 HA LYS 8 HA LYS 8 -0.281 -8.523 -8.523 66 1HB LYS 8 2HB LYS 8 1.078 -7.098 -7.098 67 2HB LYS 8 1HB LYS 8 -0.117 -7.705 -7.705 68 1HG LYS 8 2HG LYS 8 1.830 -9.190 -9.190 69 2HG LYS 8 1HG LYS 8 0.427 -10.028 -10.028 70 1HD LYS 8 2HD LYS 8 1.887 -8.588 -8.588 71 2HD LYS 8 1HD LYS 8 2.928 -9.730 -9.730 72 1HE LYS 8 2HE LYS 8 1.111 -11.485 -11.485 73 2HE LYS 8 1HE LYS 8 0.332 -10.328 -10.328 74 1HZ LYS 8 3HZ LYS 8 3.195 -11.079 -11.079 75 2HZ LYS 8 2HZ LYS 8 1.972 -11.870 -11.870 76 3HZ LYS 8 1HZ LYS 8 2.268 -10.216 -10.216 77 H GLY 9 H GLY 9 -2.738 -6.712 -6.712 78 1HA GLY 9 2HA GLY 9 -4.939 -8.167 -8.167 79 2HA GLY 9 1HA GLY 9 -4.116 -9.168 -9.168 80 H ARG 10 H ARG 10 -4.599 -5.629 -5.629 81 HA ARG 10 HA ARG 10 -6.165 -5.456 -5.456 82 1HB ARG 10 2HB ARG 10 -4.254 -3.784 -3.784 83 2HB ARG 10 1HB ARG 10 -4.308 -5.486 -5.486 84 1HG ARG 10 2HG ARG 10 -2.769 -5.677 -5.677 85 2HG ARG 10 1HG ARG 10 -2.391 -4.021 -4.021 86 1HD ARG 10 2HD ARG 10 -1.015 -4.790 -4.790 87 2HD ARG 10 1HD ARG 10 -2.366 -5.641 -5.641 88 HE ARG 10 HE ARG 10 -1.417 -7.039 -7.039 89 1HH1 ARG 10 1HH2 ARG 10 -0.796 -6.496 -6.496 90 2HH1 ARG 10 2HH2 ARG 10 0.014 -8.011 -8.011 91 1HH2 ARG 10 1HH1 ARG 10 -0.365 -8.988 -8.988 92 2HH2 ARG 10 2HH1 ARG 10 0.254 -9.410 -9.410 93 H THR 11 H THR 11 -7.360 -3.644 -3.644 94 HA THR 11 HA THR 11 -7.014 -1.646 -1.646 95 HB THR 11 HB THR 11 -8.993 -1.935 -1.935 96 HG1 THR 11 1HG THR 11 -9.978 -3.275 -3.275 97 1HG2 THR 11 3HG2 THR 11 -8.596 0.374 0.374 98 2HG2 THR 11 2HG2 THR 11 -9.464 -0.360 -0.360 99 3HG2 THR 11 1HG2 THR 11 -10.247 -0.203 -0.203 100 H PHE 12 H PHE 12 -5.833 0.215 0.215 101 HA PHE 12 HA PHE 12 -4.742 0.616 0.616 102 1HB PHE 12 2HB PHE 12 -4.240 1.756 1.756 103 2HB PHE 12 1HB PHE 12 -3.376 2.316 2.316 104 HD1 PHE 12 1HD PHE 12 -4.180 -0.757 -0.757 105 HD2 PHE 12 2HD PHE 12 -1.593 1.071 1.071 106 HE1 PHE 12 1HE PHE 12 -2.632 -2.683 -2.683 107 HE2 PHE 12 2HE PHE 12 -0.059 -0.872 -0.872 108 1HZ PHE 12 HZ PHE 12 -0.580 -2.746 -2.746 109 H ARG 13 H ARG 13 -4.887 2.606 2.606 110 HA ARG 13 HA ARG 13 -7.452 3.975 3.975 111 1HB ARG 13 2HB ARG 13 -4.948 4.211 4.211 112 2HB ARG 13 1HB ARG 13 -6.293 5.336 5.336 113 1HG ARG 13 2HG ARG 13 -7.745 3.675 3.675 114 2HG ARG 13 1HG ARG 13 -6.823 2.378 2.378 115 1HD ARG 13 2HD ARG 13 -5.478 2.129 2.129 116 2HD ARG 13 1HD ARG 13 -5.274 3.882 3.882 117 HE ARG 13 HE ARG 13 -7.308 2.252 2.252 118 1HH1 ARG 13 1HH2 ARG 13 -6.536 5.437 5.437 119 2HH1 ARG 13 2HH2 ARG 13 -7.657 6.223 6.223 120 1HH2 ARG 13 1HH1 ARG 13 -8.745 3.312 3.312 121 2HH2 ARG 13 2HH1 ARG 13 -8.895 5.037 5.037 122 H ASN 14 H ASN 14 -4.049 4.996 4.996 123 HA ASN 14 HA ASN 14 -5.043 7.276 7.276 124 1HB ASN 14 2HB ASN 14 -3.180 8.577 8.577 125 2HB ASN 14 1HB ASN 14 -4.250 7.970 7.970 126 1HD2 ASN 14 2HD2 ASN 14 -1.767 5.926 5.926 127 2HD2 ASN 14 1HD2 ASN 14 -3.392 6.417 6.417 128 H GLU 15 H GLU 15 -3.112 8.121 8.121 129 HA GLU 15 HA GLU 15 -2.148 5.910 5.910 130 1HB GLU 15 2HB GLU 15 -2.859 8.144 8.144 131 2HB GLU 15 1HB GLU 15 -1.486 8.867 8.867 132 1HG GLU 15 2HG GLU 15 -0.170 6.979 6.979 133 2HG GLU 15 1HG GLU 15 -1.535 7.218 7.218 134 H LYS 16 H LYS 16 -0.690 8.174 8.174 135 HA LYS 16 HA LYS 16 2.041 7.673 7.673 136 1HB LYS 16 2HB LYS 16 0.803 9.275 9.275 137 2HB LYS 16 1HB LYS 16 0.707 7.920 7.920 138 1HG LYS 16 2HG LYS 16 3.311 7.752 7.752 139 2HG LYS 16 1HG LYS 16 3.098 9.467 9.467 140 1HD LYS 16 2HD LYS 16 2.091 9.808 9.808 141 2HD LYS 16 1HD LYS 16 2.309 8.095 8.095 142 1HE LYS 16 2HE LYS 16 4.199 9.173 9.173 143 2HE LYS 16 1HE LYS 16 4.819 8.505 8.505 144 1HZ LYS 16 3HZ LYS 16 3.668 11.230 11.230 145 2HZ LYS 16 2HZ LYS 16 5.331 10.919 10.919 146 3HZ LYS 16 1HZ LYS 16 4.536 10.577 10.577 147 H GLU 17 H GLU 17 -0.281 5.795 5.795 148 HA GLU 17 HA GLU 17 1.705 3.851 3.851 149 1HB GLU 17 2HB GLU 17 -0.963 4.565 4.565 150 2HB GLU 17 1HB GLU 17 -1.069 2.925 2.925 151 1HG GLU 17 2HG GLU 17 0.929 3.695 3.695 152 2HG GLU 17 1HG GLU 17 -0.697 3.129 3.129 153 H LEU 18 H LEU 18 -0.787 3.949 3.949 154 HA LEU 18 HA LEU 18 -0.347 1.339 1.339 155 1HB LEU 18 2HB LEU 18 -2.246 2.805 2.805 156 2HB LEU 18 1HB LEU 18 -1.145 3.969 3.969 157 HG LEU 18 HG LEU 18 -0.457 2.251 2.251 158 1HD1 LEU 18 1HD1 LEU 18 -0.924 0.265 0.265 159 2HD1 LEU 18 3HD1 LEU 18 -2.652 0.591 0.591 160 3HD1 LEU 18 2HD1 LEU 18 -1.720 0.146 0.146 161 1HD2 LEU 18 3HD2 LEU 18 -2.395 3.831 3.831 162 2HD2 LEU 18 2HD2 LEU 18 -2.468 2.342 2.342 163 3HD2 LEU 18 1HD2 LEU 18 -3.473 2.526 2.526 164 H ARG 19 H ARG 19 1.427 4.354 4.354 165 HA ARG 19 HA ARG 19 3.214 3.410 3.410 166 1HB ARG 19 2HB ARG 19 2.889 5.882 5.882 167 2HB ARG 19 1HB ARG 19 4.312 5.663 5.663 168 1HG ARG 19 2HG ARG 19 1.619 5.223 5.223 169 2HG ARG 19 1HG ARG 19 2.143 6.882 6.882 170 1HD ARG 19 2HD ARG 19 4.044 4.970 4.970 171 2HD ARG 19 1HD ARG 19 2.760 5.737 5.737 172 HE ARG 19 HE ARG 19 4.184 7.621 7.621 173 1HH1 ARG 19 1HH2 ARG 19 4.174 6.018 6.018 174 2HH1 ARG 19 2HH2 ARG 19 5.127 7.251 7.251 175 1HH2 ARG 19 1HH1 ARG 19 5.417 9.189 9.189 176 2HH2 ARG 19 2HH1 ARG 19 5.826 9.025 9.025 177 H ASP 20 H ASP 20 3.117 3.706 3.706 178 HA ASP 20 HA ASP 20 5.979 3.003 3.003 179 1HB ASP 20 2HB ASP 20 4.426 4.596 4.596 180 2HB ASP 20 1HB ASP 20 3.956 3.096 3.096 181 H PHE 21 H PHE 21 3.428 1.188 1.188 182 HA PHE 21 HA PHE 21 3.785 -1.079 -1.079 183 1HB PHE 21 2HB PHE 21 1.565 -0.430 -0.430 184 2HB PHE 21 1HB PHE 21 2.161 -0.692 -0.692 185 HD1 PHE 21 2HD PHE 21 1.403 -2.367 -2.367 186 HD2 PHE 21 1HD PHE 21 2.376 -2.878 -2.878 187 HE1 PHE 21 2HE PHE 21 0.947 -4.788 -4.788 188 HE2 PHE 21 1HE PHE 21 1.912 -5.305 -5.305 189 1HZ PHE 21 HZ PHE 21 1.190 -6.263 -6.263 190 H ILE 22 H ILE 22 4.151 -0.432 -0.432 191 HA ILE 22 HA ILE 22 5.512 -2.853 -2.853 192 HB ILE 22 HB ILE 22 5.650 -0.127 -0.127 193 1HG1 ILE 22 2HG1 ILE 22 3.937 -2.555 -2.555 194 2HG1 ILE 22 1HG1 ILE 22 3.366 -1.104 -1.104 195 1HG2 ILE 22 2HG2 ILE 22 7.497 -1.691 -1.691 196 2HG2 ILE 22 1HG2 ILE 22 6.272 -2.848 -2.848 197 3HG2 ILE 22 3HG2 ILE 22 6.417 -1.292 -1.292 198 1HD1 ILE 22 1HD1 ILE 22 4.406 0.077 0.077 199 2HD1 ILE 22 3HD1 ILE 22 4.079 -1.504 -1.504 200 3HD1 ILE 22 2HD1 ILE 22 2.763 -0.568 -0.568 201 H GLU 23 H GLU 23 6.612 0.227 0.227 202 HA GLU 23 HA GLU 23 9.430 -0.156 -0.156 203 1HB GLU 23 2HB GLU 23 7.988 1.908 1.908 204 2HB GLU 23 1HB GLU 23 8.135 1.270 1.270 205 1HG GLU 23 2HG GLU 23 10.673 1.380 1.380 206 2HG GLU 23 1HG GLU 23 9.956 2.951 2.951 207 H LYS 24 H LYS 24 7.126 -1.011 -1.011 208 HA LYS 24 HA LYS 24 9.211 -2.464 -2.464 209 1HB LYS 24 2HB LYS 24 7.455 -0.891 -0.891 210 2HB LYS 24 1HB LYS 24 6.247 -2.104 -2.104 211 1HG LYS 24 2HG LYS 24 8.070 -3.655 -3.655 212 2HG LYS 24 1HG LYS 24 8.273 -2.129 -2.129 213 1HD LYS 24 2HD LYS 24 6.004 -2.070 -2.070 214 2HD LYS 24 1HD LYS 24 5.534 -3.284 -3.284 215 1HE LYS 24 2HE LYS 24 5.602 -4.487 -4.487 216 2HE LYS 24 1HE LYS 24 7.163 -4.861 -4.861 217 1HZ LYS 24 1HZ LYS 24 6.712 -2.589 -2.589 218 2HZ LYS 24 3HZ LYS 24 7.362 -4.082 -4.082 219 3HZ LYS 24 2HZ LYS 24 8.200 -3.107 -3.107 220 H PHE 25 H PHE 25 7.720 -3.236 -3.236 221 HA PHE 25 HA PHE 25 6.603 -5.891 -5.891 222 1HB PHE 25 2HB PHE 25 5.255 -4.408 -4.408 223 2HB PHE 25 1HB PHE 25 6.608 -4.100 -4.100 224 HD1 PHE 25 1HD PHE 25 5.559 -7.432 -7.432 225 HD2 PHE 25 2HD PHE 25 5.703 -4.736 -4.736 226 HE1 PHE 25 1HE PHE 25 4.821 -9.262 -9.262 227 HE2 PHE 25 2HE PHE 25 4.966 -6.578 -6.578 228 1HZ PHE 25 HZ PHE 25 4.524 -8.839 -8.839 229 H LYS 26 H LYS 26 9.598 -4.684 -4.684 230 HA LYS 26 HA LYS 26 11.594 -5.668 -5.668 231 1HB LYS 26 2HB LYS 26 10.090 -7.691 -7.691 232 2HB LYS 26 1HB LYS 26 10.417 -8.334 -8.334 233 1HG LYS 26 2HG LYS 26 12.492 -8.889 -8.889 234 2HG LYS 26 1HG LYS 26 12.850 -7.176 -7.176 235 1HD LYS 26 2HD LYS 26 13.115 -7.643 -7.643 236 2HD LYS 26 1HD LYS 26 11.358 -7.773 -7.773 237 1HE LYS 26 2HE LYS 26 12.820 -10.192 -10.192 238 2HE LYS 26 1HE LYS 26 12.962 -9.798 -9.798 239 1HZ LYS 26 1HZ LYS 26 10.405 -9.918 -9.918 240 2HZ LYS 26 3HZ LYS 26 10.974 -11.142 -11.142 241 3HZ LYS 26 2HZ LYS 26 10.579 -9.619 -9.619 242 H GLY 27 H GLY 27 9.457 -4.595 -4.595 243 1HA GLY 27 2HA GLY 27 10.316 -5.942 -5.942 244 2HA GLY 27 1HA GLY 27 8.645 -5.427 -5.427 245 H ARG 28 H ARG 28 9.136 -2.962 -2.962 246 HA ARG 28 HA ARG 28 9.502 -0.700 -0.700 247 1HB ARG 28 2HB ARG 28 11.888 -2.143 -2.143 248 2HB ARG 28 1HB ARG 28 11.852 -1.193 -1.193 249 1HG ARG 28 2HG ARG 28 11.546 0.864 0.864 250 2HG ARG 28 1HG ARG 28 11.434 -0.048 -0.048 251 1HD ARG 28 2HD ARG 28 13.874 -0.257 -0.257 252 2HD ARG 28 1HD ARG 28 13.733 0.998 0.998 253 HE ARG 28 HE ARG 28 14.082 -1.861 -1.861 254 1HH1 ARG 28 1HH2 ARG 28 12.812 1.139 1.139 255 2HH1 ARG 28 2HH2 ARG 28 12.909 0.598 0.598 256 1HH2 ARG 28 1HH1 ARG 28 14.190 -2.518 -2.518 257 2HH2 ARG 28 2HH1 ARG 28 13.679 -1.446 -1.446 Start of MODEL 13 1 1H GLN 1 3HT GLN 1 -7.203 8.924 8.924 2 2H GLN 1 2HT GLN 1 -7.282 10.619 10.619 3 3H GLN 1 1HT GLN 1 -6.735 9.730 9.730 4 HA GLN 1 HA GLN 1 -8.996 10.448 10.448 5 1HB GLN 1 2HB GLN 1 -9.204 9.328 9.328 6 2HB GLN 1 1HB GLN 1 -10.639 9.341 9.341 7 1HG GLN 1 2HG GLN 1 -10.615 11.697 11.697 8 2HG GLN 1 1HG GLN 1 -8.947 11.813 11.813 9 1HE2 GLN 1 2HE2 GLN 1 -10.086 12.428 12.428 10 2HE2 GLN 1 1HE2 GLN 1 -9.013 12.827 12.827 11 H GLN 2 H GLN 2 -8.951 7.340 7.340 12 HA GLN 2 HA GLN 2 -8.548 5.660 5.660 13 1HB GLN 2 2HB GLN 2 -10.995 6.893 6.893 14 2HB GLN 2 1HB GLN 2 -11.401 5.430 5.430 15 1HG GLN 2 2HG GLN 2 -10.719 4.016 4.016 16 2HG GLN 2 1HG GLN 2 -9.764 5.282 5.282 17 1HE2 GLN 2 2HE2 GLN 2 -13.559 4.795 4.795 18 2HE2 GLN 2 1HE2 GLN 2 -12.694 3.648 3.648 19 H TYR 3 H TYR 3 -7.384 4.359 4.359 20 HA TYR 3 HA TYR 3 -8.560 3.472 3.472 21 1HB TYR 3 2HB TYR 3 -5.807 2.852 2.852 22 2HB TYR 3 1HB TYR 3 -6.307 2.860 2.860 23 HD1 TYR 3 2HD TYR 3 -8.001 5.569 5.569 24 HD2 TYR 3 1HD TYR 3 -3.927 4.335 4.335 25 HE1 TYR 3 2HE TYR 3 -7.292 7.912 7.912 26 HE2 TYR 3 1HE TYR 3 -3.210 6.691 6.691 27 HH TYR 3 HH TYR 3 -5.219 9.172 9.172 28 H THR 4 H THR 4 -9.792 1.670 1.670 29 HA THR 4 HA THR 4 -9.366 -0.397 -0.397 30 HB THR 4 HB THR 4 -11.395 -0.223 -0.223 31 HG1 THR 4 1HG THR 4 -11.592 0.711 0.711 32 1HG2 THR 4 3HG2 THR 4 -11.313 -1.700 -1.700 33 2HG2 THR 4 2HG2 THR 4 -12.755 -1.567 -1.567 34 3HG2 THR 4 1HG2 THR 4 -11.329 -2.410 -2.410 35 H ALA 5 H ALA 5 -8.241 0.203 0.203 36 HA ALA 5 HA ALA 5 -8.312 -2.320 -2.320 37 1HB ALA 5 2HB ALA 5 -7.440 0.143 0.143 38 2HB ALA 5 1HB ALA 5 -5.888 -0.604 -0.604 39 3HB ALA 5 3HB ALA 5 -6.908 -1.287 -1.287 40 H LYS 6 H LYS 6 -7.855 -3.986 -3.986 41 HA LYS 6 HA LYS 6 -5.499 -4.016 -4.016 42 1HB LYS 6 2HB LYS 6 -6.130 -6.429 -6.429 43 2HB LYS 6 1HB LYS 6 -7.495 -5.340 -5.340 44 1HG LYS 6 2HG LYS 6 -7.337 -5.956 -5.956 45 2HG LYS 6 1HG LYS 6 -7.230 -7.473 -7.473 46 1HD LYS 6 2HD LYS 6 -9.225 -6.272 -6.272 47 2HD LYS 6 1HD LYS 6 -9.487 -5.551 -5.551 48 1HE LYS 6 2HE LYS 6 -8.985 -8.487 -8.487 49 2HE LYS 6 1HE LYS 6 -10.545 -7.943 -7.943 50 1HZ LYS 6 2HZ LYS 6 -9.388 -7.062 -7.062 51 2HZ LYS 6 1HZ LYS 6 -10.600 -8.242 -8.242 52 3HZ LYS 6 3HZ LYS 6 -10.911 -6.639 -6.639 53 H ILE 7 H ILE 7 -3.698 -3.530 -3.530 54 HA ILE 7 HA ILE 7 -3.055 -4.799 -4.799 55 HB ILE 7 HB ILE 7 -1.348 -3.672 -3.672 56 1HG1 ILE 7 2HG1 ILE 7 -2.254 -2.446 -2.446 57 2HG1 ILE 7 1HG1 ILE 7 -3.050 -2.167 -2.167 58 1HG2 ILE 7 3HG2 ILE 7 -0.040 -5.141 -5.141 59 2HG2 ILE 7 2HG2 ILE 7 -0.599 -4.158 -4.158 60 3HG2 ILE 7 1HG2 ILE 7 0.432 -3.445 -3.445 61 1HD1 ILE 7 2HD1 ILE 7 -0.666 -1.507 -1.507 62 2HD1 ILE 7 1HD1 ILE 7 -0.300 -1.323 -1.323 63 3HD1 ILE 7 3HD1 ILE 7 -1.572 -0.352 -0.352 64 H LYS 8 H LYS 8 -1.049 -5.500 -5.500 65 HA LYS 8 HA LYS 8 -0.688 -8.250 -8.250 66 1HB LYS 8 2HB LYS 8 1.084 -6.713 -6.713 67 2HB LYS 8 1HB LYS 8 0.272 -6.849 -6.849 68 1HG LYS 8 2HG LYS 8 1.984 -8.503 -8.503 69 2HG LYS 8 1HG LYS 8 0.492 -9.388 -9.388 70 1HD LYS 8 2HD LYS 8 1.182 -8.869 -8.869 71 2HD LYS 8 1HD LYS 8 2.793 -8.815 -8.815 72 1HE LYS 8 2HE LYS 8 1.104 -11.099 -11.099 73 2HE LYS 8 1HE LYS 8 1.635 -11.130 -11.130 74 1HZ LYS 8 3HZ LYS 8 3.893 -10.617 -10.617 75 2HZ LYS 8 2HZ LYS 8 3.365 -10.712 -10.712 76 3HZ LYS 8 1HZ LYS 8 3.338 -12.093 -12.093 77 H GLY 9 H GLY 9 -2.465 -6.496 -6.496 78 1HA GLY 9 2HA GLY 9 -4.532 -8.125 -8.125 79 2HA GLY 9 1HA GLY 9 -3.241 -8.953 -8.953 80 H ARG 10 H ARG 10 -3.859 -5.472 -5.472 81 HA ARG 10 HA ARG 10 -4.690 -5.071 -5.071 82 1HB ARG 10 2HB ARG 10 -2.588 -3.500 -3.500 83 2HB ARG 10 1HB ARG 10 -2.444 -5.233 -5.233 84 1HG ARG 10 2HG ARG 10 -1.612 -5.441 -5.441 85 2HG ARG 10 1HG ARG 10 -1.497 -3.684 -3.684 86 1HD ARG 10 2HD ARG 10 0.636 -4.185 -4.185 87 2HD ARG 10 1HD ARG 10 -0.201 -4.215 -4.215 88 HE ARG 10 HE ARG 10 -0.462 -6.776 -6.776 89 1HH1 ARG 10 1HH2 ARG 10 1.900 -4.768 -4.768 90 2HH1 ARG 10 2HH2 ARG 10 2.806 -6.126 -6.126 91 1HH2 ARG 10 1HH1 ARG 10 0.740 -8.499 -8.499 92 2HH2 ARG 10 2HH1 ARG 10 2.159 -8.217 -8.217 93 H THR 11 H THR 11 -6.379 -3.772 -3.772 94 HA THR 11 HA THR 11 -6.156 -1.725 -1.725 95 HB THR 11 HB THR 11 -8.236 -0.916 -0.916 96 HG1 THR 11 1HG THR 11 -7.817 -1.346 -1.346 97 1HG2 THR 11 2HG2 THR 11 -7.893 -3.183 -3.183 98 2HG2 THR 11 1HG2 THR 11 -8.629 -3.836 -3.836 99 3HG2 THR 11 3HG2 THR 11 -9.462 -2.586 -2.586 100 H PHE 12 H PHE 12 -5.527 0.461 0.461 101 HA PHE 12 HA PHE 12 -4.114 1.051 1.051 102 1HB PHE 12 2HB PHE 12 -3.836 2.337 2.337 103 2HB PHE 12 1HB PHE 12 -2.701 2.430 2.430 104 HD1 PHE 12 1HD PHE 12 -4.112 0.256 0.256 105 HD2 PHE 12 2HD PHE 12 -1.257 0.516 0.516 106 HE1 PHE 12 1HE PHE 12 -3.002 -1.792 -1.792 107 HE2 PHE 12 2HE PHE 12 -0.145 -1.504 -1.504 108 1HZ PHE 12 HZ PHE 12 -1.010 -2.680 -2.680 109 H ARG 13 H ARG 13 -5.460 2.255 2.255 110 HA ARG 13 HA ARG 13 -7.690 3.824 3.824 111 1HB ARG 13 2HB ARG 13 -5.615 4.077 4.077 112 2HB ARG 13 1HB ARG 13 -7.117 5.002 5.002 113 1HG ARG 13 2HG ARG 13 -8.409 3.173 3.173 114 2HG ARG 13 1HG ARG 13 -7.377 2.074 2.074 115 1HD ARG 13 2HD ARG 13 -5.624 2.460 2.460 116 2HD ARG 13 1HD ARG 13 -6.985 3.097 3.097 117 HE ARG 13 HE ARG 13 -7.608 0.559 0.559 118 1HH1 ARG 13 1HH2 ARG 13 -6.154 2.048 2.048 119 2HH1 ARG 13 2HH2 ARG 13 -6.414 0.658 0.658 120 1HH2 ARG 13 1HH1 ARG 13 -7.925 -1.215 -1.215 121 2HH2 ARG 13 2HH1 ARG 13 -7.405 -1.170 -1.170 122 H ASN 14 H ASN 14 -4.287 4.606 4.606 123 HA ASN 14 HA ASN 14 -5.003 7.138 7.138 124 1HB ASN 14 2HB ASN 14 -3.305 8.332 8.332 125 2HB ASN 14 1HB ASN 14 -4.577 7.663 7.663 126 1HD2 ASN 14 2HD2 ASN 14 -2.370 5.573 5.573 127 2HD2 ASN 14 1HD2 ASN 14 -3.945 6.184 6.184 128 H GLU 15 H GLU 15 -3.034 8.009 8.009 129 HA GLU 15 HA GLU 15 -1.772 5.951 5.951 130 1HB GLU 15 2HB GLU 15 -2.337 8.340 8.340 131 2HB GLU 15 1HB GLU 15 -0.938 8.832 8.832 132 1HG GLU 15 2HG GLU 15 0.543 7.483 7.483 133 2HG GLU 15 1HG GLU 15 -0.841 6.894 6.894 134 H LYS 16 H LYS 16 -0.692 7.907 7.907 135 HA LYS 16 HA LYS 16 2.054 7.446 7.446 136 1HB LYS 16 2HB LYS 16 0.249 8.568 8.568 137 2HB LYS 16 1HB LYS 16 0.521 7.075 7.075 138 1HG LYS 16 2HG LYS 16 2.840 8.724 8.724 139 2HG LYS 16 1HG LYS 16 2.047 9.108 9.108 140 1HD LYS 16 2HD LYS 16 2.530 6.907 6.907 141 2HD LYS 16 1HD LYS 16 3.138 6.364 6.364 142 1HE LYS 16 2HE LYS 16 5.195 7.231 7.231 143 2HE LYS 16 1HE LYS 16 4.505 8.792 8.792 144 1HZ LYS 16 1HZ LYS 16 4.417 6.356 6.356 145 2HZ LYS 16 3HZ LYS 16 5.622 7.542 7.542 146 3HZ LYS 16 2HZ LYS 16 4.001 7.941 7.941 147 H GLU 17 H GLU 17 -0.507 5.236 5.236 148 HA GLU 17 HA GLU 17 1.357 3.134 3.134 149 1HB GLU 17 2HB GLU 17 -1.575 3.570 3.570 150 2HB GLU 17 1HB GLU 17 -1.044 1.895 1.895 151 1HG GLU 17 2HG GLU 17 0.242 2.185 2.185 152 2HG GLU 17 1HG GLU 17 -0.573 3.739 3.739 153 H LEU 18 H LEU 18 -0.621 3.890 3.890 154 HA LEU 18 HA LEU 18 -0.026 1.601 1.601 155 1HB LEU 18 2HB LEU 18 -1.730 3.499 3.499 156 2HB LEU 18 1HB LEU 18 -0.391 4.469 4.469 157 HG LEU 18 HG LEU 18 0.040 2.477 2.477 158 1HD1 LEU 18 2HD1 LEU 18 -2.701 1.884 1.884 159 2HD1 LEU 18 1HD1 LEU 18 -2.250 1.385 1.385 160 3HD1 LEU 18 3HD1 LEU 18 -1.349 0.777 0.777 161 1HD2 LEU 18 1HD2 LEU 18 -0.899 4.743 4.743 162 2HD2 LEU 18 3HD2 LEU 18 -1.459 3.431 3.431 163 3HD2 LEU 18 2HD2 LEU 18 -2.512 4.065 4.065 164 H ARG 19 H ARG 19 1.868 4.373 4.373 165 HA ARG 19 HA ARG 19 3.981 3.796 3.796 166 1HB ARG 19 2HB ARG 19 3.089 6.094 6.094 167 2HB ARG 19 1HB ARG 19 3.502 6.094 6.094 168 1HG ARG 19 2HG ARG 19 5.901 5.723 5.723 169 2HG ARG 19 1HG ARG 19 5.435 5.890 5.890 170 1HD ARG 19 2HD ARG 19 5.164 8.164 8.164 171 2HD ARG 19 1HD ARG 19 4.529 8.068 8.068 172 HE ARG 19 HE ARG 19 6.738 8.259 8.259 173 1HH1 ARG 19 1HH2 ARG 19 6.769 7.242 7.242 174 2HH1 ARG 19 2HH2 ARG 19 8.490 7.347 7.347 175 1HH2 ARG 19 1HH1 ARG 19 8.966 8.382 8.382 176 2HH2 ARG 19 2HH1 ARG 19 9.723 7.983 7.983 177 H ASP 20 H ASP 20 3.208 3.484 3.484 178 HA ASP 20 HA ASP 20 6.067 3.033 3.033 179 1HB ASP 20 2HB ASP 20 4.434 4.497 4.497 180 2HB ASP 20 1HB ASP 20 3.613 3.007 3.007 181 H PHE 21 H PHE 21 3.467 1.172 1.172 182 HA PHE 21 HA PHE 21 3.945 -1.194 -1.194 183 1HB PHE 21 2HB PHE 21 1.724 -0.924 -0.924 184 2HB PHE 21 1HB PHE 21 2.277 -0.470 -0.470 185 HD1 PHE 21 2HD PHE 21 3.674 -3.343 -3.343 186 HD2 PHE 21 1HD PHE 21 0.980 -2.083 -2.083 187 HE1 PHE 21 2HE PHE 21 3.500 -5.668 -5.668 188 HE2 PHE 21 1HE PHE 21 0.796 -4.435 -4.435 189 1HZ PHE 21 HZ PHE 21 2.057 -6.230 -6.230 190 H ILE 22 H ILE 22 4.483 -0.285 -0.285 191 HA ILE 22 HA ILE 22 5.981 -2.554 -2.554 192 HB ILE 22 HB ILE 22 5.926 0.314 0.314 193 1HG1 ILE 22 2HG1 ILE 22 5.069 -1.187 -1.187 194 2HG1 ILE 22 1HG1 ILE 22 4.664 -2.272 -2.272 195 1HG2 ILE 22 1HG2 ILE 22 7.784 -1.863 -1.863 196 2HG2 ILE 22 3HG2 ILE 22 7.070 -0.873 -0.873 197 3HG2 ILE 22 2HG2 ILE 22 8.031 -0.116 -0.116 198 1HD1 ILE 22 2HD1 ILE 22 3.945 0.603 0.603 199 2HD1 ILE 22 1HD1 ILE 22 2.987 -0.352 -0.352 200 3HD1 ILE 22 3HD1 ILE 22 3.096 -0.838 -0.838 201 H GLU 23 H GLU 23 6.921 0.370 0.370 202 HA GLU 23 HA GLU 23 9.761 -0.002 -0.002 203 1HB GLU 23 2HB GLU 23 8.560 2.087 2.087 204 2HB GLU 23 1HB GLU 23 7.974 1.277 1.277 205 1HG GLU 23 2HG GLU 23 10.533 0.779 0.779 206 2HG GLU 23 1HG GLU 23 10.760 2.159 2.159 207 H LYS 24 H LYS 24 7.196 -1.072 -1.072 208 HA LYS 24 HA LYS 24 9.125 -2.717 -2.717 209 1HB LYS 24 2HB LYS 24 7.286 -1.121 -1.121 210 2HB LYS 24 1HB LYS 24 6.158 -2.396 -2.396 211 1HG LYS 24 2HG LYS 24 6.745 -3.685 -3.685 212 2HG LYS 24 1HG LYS 24 8.466 -3.436 -3.436 213 1HD LYS 24 2HD LYS 24 7.923 -2.488 -2.488 214 2HD LYS 24 1HD LYS 24 8.245 -1.160 -1.160 215 1HE LYS 24 2HE LYS 24 5.651 -1.236 -1.236 216 2HE LYS 24 1HE LYS 24 5.612 -2.067 -2.067 217 1HZ LYS 24 3HZ LYS 24 7.072 -0.256 -0.256 218 2HZ LYS 24 2HZ LYS 24 6.818 0.578 0.578 219 3HZ LYS 24 1HZ LYS 24 5.511 0.259 0.259 220 H PHE 25 H PHE 25 7.992 -3.235 -3.235 221 HA PHE 25 HA PHE 25 6.641 -5.869 -5.869 222 1HB PHE 25 2HB PHE 25 5.472 -4.213 -4.213 223 2HB PHE 25 1HB PHE 25 6.922 -3.871 -3.871 224 HD1 PHE 25 2HD PHE 25 5.678 -7.268 -7.268 225 HD2 PHE 25 1HD PHE 25 6.132 -4.271 -4.271 226 HE1 PHE 25 2HE PHE 25 4.998 -8.919 -8.919 227 HE2 PHE 25 1HE PHE 25 5.450 -5.930 -5.930 228 1HZ PHE 25 HZ PHE 25 4.883 -8.253 -8.253 229 H LYS 26 H LYS 26 9.732 -4.727 -4.727 230 HA LYS 26 HA LYS 26 11.754 -5.739 -5.739 231 1HB LYS 26 2HB LYS 26 10.159 -7.770 -7.770 232 2HB LYS 26 1HB LYS 26 10.395 -8.256 -8.256 233 1HG LYS 26 2HG LYS 26 12.933 -7.624 -7.624 234 2HG LYS 26 1HG LYS 26 12.387 -8.047 -8.047 235 1HD LYS 26 2HD LYS 26 11.585 -10.224 -10.224 236 2HD LYS 26 1HD LYS 26 12.106 -9.804 -9.804 237 1HE LYS 26 2HE LYS 26 14.064 -10.832 -10.832 238 2HE LYS 26 1HE LYS 26 14.397 -9.345 -9.345 239 1HZ LYS 26 1HZ LYS 26 13.079 -10.325 -10.325 240 2HZ LYS 26 3HZ LYS 26 13.037 -11.789 -11.789 241 3HZ LYS 26 2HZ LYS 26 14.523 -11.158 -11.158 242 H GLY 27 H GLY 27 9.988 -4.304 -4.304 243 1HA GLY 27 2HA GLY 27 11.063 -5.410 -5.410 244 2HA GLY 27 1HA GLY 27 9.368 -4.932 -4.932 245 H ARG 28 H ARG 28 9.549 -2.620 -2.620 246 HA ARG 28 HA ARG 28 9.888 -0.304 -0.304 247 1HB ARG 28 2HB ARG 28 12.170 -1.308 -1.308 248 2HB ARG 28 1HB ARG 28 12.599 -1.144 -1.144 249 1HG ARG 28 2HG ARG 28 13.142 1.008 1.008 250 2HG ARG 28 1HG ARG 28 11.451 1.337 1.337 251 1HD ARG 28 2HD ARG 28 12.724 2.036 2.036 252 2HD ARG 28 1HD ARG 28 11.957 0.501 0.501 253 HE ARG 28 HE ARG 28 14.467 -0.076 -0.076 254 1HH1 ARG 28 1HH2 ARG 28 13.185 1.333 1.333 255 2HH1 ARG 28 2HH2 ARG 28 14.564 0.880 0.880 256 1HH2 ARG 28 1HH1 ARG 28 16.228 -0.643 -0.643 257 2HH2 ARG 28 2HH1 ARG 28 16.271 -0.224 -0.224 Start of MODEL 14 1 1H GLN 1 2HT GLN 1 -13.097 2.428 2.428 2 2H GLN 1 1HT GLN 1 -13.004 2.525 2.525 3 3H GLN 1 3HT GLN 1 -14.450 2.040 2.040 4 HA GLN 1 HA GLN 1 -14.862 4.202 4.202 5 1HB GLN 1 2HB GLN 1 -14.092 3.752 3.752 6 2HB GLN 1 1HB GLN 1 -14.389 5.425 5.425 7 1HG GLN 1 2HG GLN 1 -16.562 4.554 4.554 8 2HG GLN 1 1HG GLN 1 -16.286 3.080 3.080 9 1HE2 GLN 1 2HE2 GLN 1 -16.761 4.761 4.761 10 2HE2 GLN 1 1HE2 GLN 1 -15.802 3.559 3.559 11 H GLN 2 H GLN 2 -11.772 4.199 4.199 12 HA GLN 2 HA GLN 2 -10.903 6.659 6.659 13 1HB GLN 2 2HB GLN 2 -10.404 5.282 5.282 14 2HB GLN 2 1HB GLN 2 -8.914 5.804 5.804 15 1HG GLN 2 2HG GLN 2 -9.422 7.756 7.756 16 2HG GLN 2 1HG GLN 2 -10.344 8.037 8.037 17 1HE2 GLN 2 2HE2 GLN 2 -13.371 8.220 8.220 18 2HE2 GLN 2 1HE2 GLN 2 -12.455 8.676 8.676 19 H TYR 3 H TYR 3 -8.730 4.003 4.003 20 HA TYR 3 HA TYR 3 -7.856 3.855 3.855 21 1HB TYR 3 2HB TYR 3 -6.487 3.909 3.909 22 2HB TYR 3 1HB TYR 3 -5.733 2.963 2.963 23 HD1 TYR 3 2HD TYR 3 -7.572 6.204 6.204 24 HD2 TYR 3 1HD TYR 3 -4.113 4.127 4.127 25 HE1 TYR 3 2HE TYR 3 -6.793 8.292 8.292 26 HE2 TYR 3 1HE TYR 3 -3.299 6.232 6.232 27 HH TYR 3 HH TYR 3 -4.637 8.477 8.477 28 H THR 4 H THR 4 -9.163 2.168 2.168 29 HA THR 4 HA THR 4 -9.389 -0.339 -0.339 30 HB THR 4 HB THR 4 -10.033 0.296 0.296 31 HG1 THR 4 1HG THR 4 -12.106 0.831 0.831 32 1HG2 THR 4 2HG2 THR 4 -10.925 -1.797 -1.797 33 2HG2 THR 4 1HG2 THR 4 -11.913 -1.381 -1.381 34 3HG2 THR 4 3HG2 THR 4 -10.288 -2.027 -2.027 35 H ALA 5 H ALA 5 -6.887 0.963 0.963 36 HA ALA 5 HA ALA 5 -5.912 -0.892 -0.892 37 1HB ALA 5 2HB ALA 5 -5.000 1.344 1.344 38 2HB ALA 5 1HB ALA 5 -3.938 0.115 0.115 39 3HB ALA 5 3HB ALA 5 -4.003 0.345 0.345 40 H LYS 6 H LYS 6 -6.366 -3.090 -3.090 41 HA LYS 6 HA LYS 6 -5.221 -4.167 -4.167 42 1HB LYS 6 2HB LYS 6 -6.362 -6.247 -6.247 43 2HB LYS 6 1HB LYS 6 -7.459 -4.868 -4.868 44 1HG LYS 6 2HG LYS 6 -6.156 -4.954 -4.954 45 2HG LYS 6 1HG LYS 6 -6.808 -6.553 -6.553 46 1HD LYS 6 2HD LYS 6 -8.416 -4.002 -4.002 47 2HD LYS 6 1HD LYS 6 -8.424 -4.995 -4.995 48 1HE LYS 6 2HE LYS 6 -8.987 -6.256 -6.256 49 2HE LYS 6 1HE LYS 6 -10.279 -5.443 -5.443 50 1HZ LYS 6 1HZ LYS 6 -9.624 -6.757 -6.757 51 2HZ LYS 6 3HZ LYS 6 -8.508 -7.606 -7.606 52 3HZ LYS 6 2HZ LYS 6 -10.170 -7.735 -7.735 53 H ILE 7 H ILE 7 -3.030 -3.487 -3.487 54 HA ILE 7 HA ILE 7 -1.696 -4.483 -4.483 55 HB ILE 7 HB ILE 7 -0.851 -3.961 -3.961 56 1HG1 ILE 7 2HG1 ILE 7 -0.539 -2.337 -2.337 57 2HG1 ILE 7 1HG1 ILE 7 -1.810 -2.093 -2.093 58 1HG2 ILE 7 1HG2 ILE 7 0.721 -5.294 -5.294 59 2HG2 ILE 7 3HG2 ILE 7 1.306 -3.631 -3.631 60 3HG2 ILE 7 2HG2 ILE 7 1.262 -4.579 -4.579 61 1HD1 ILE 7 2HD1 ILE 7 1.157 -1.951 -1.951 62 2HD1 ILE 7 1HD1 ILE 7 0.142 -0.544 -0.544 63 3HD1 ILE 7 3HD1 ILE 7 -0.165 -1.557 -1.557 64 H LYS 8 H LYS 8 -0.446 -6.040 -6.040 65 HA LYS 8 HA LYS 8 -0.468 -8.621 -8.621 66 1HB LYS 8 2HB LYS 8 1.252 -7.352 -7.352 67 2HB LYS 8 1HB LYS 8 0.370 -8.285 -8.285 68 1HG LYS 8 2HG LYS 8 1.328 -9.650 -9.650 69 2HG LYS 8 1HG LYS 8 2.473 -9.338 -9.338 70 1HD LYS 8 2HD LYS 8 0.438 -10.352 -10.352 71 2HD LYS 8 1HD LYS 8 0.151 -11.194 -11.194 72 1HE LYS 8 2HE LYS 8 2.704 -11.725 -11.725 73 2HE LYS 8 1HE LYS 8 2.577 -11.323 -11.323 74 1HZ LYS 8 3HZ LYS 8 0.646 -12.840 -12.840 75 2HZ LYS 8 2HZ LYS 8 0.949 -13.315 -13.315 76 3HZ LYS 8 1HZ LYS 8 2.089 -13.641 -13.641 77 H GLY 9 H GLY 9 -2.234 -6.933 -6.933 78 1HA GLY 9 2HA GLY 9 -4.574 -8.310 -8.310 79 2HA GLY 9 1HA GLY 9 -3.528 -9.298 -9.298 80 H ARG 10 H ARG 10 -3.709 -5.785 -5.785 81 HA ARG 10 HA ARG 10 -4.515 -5.353 -5.353 82 1HB ARG 10 2HB ARG 10 -1.963 -5.677 -5.677 83 2HB ARG 10 1HB ARG 10 -2.033 -4.094 -4.094 84 1HG ARG 10 2HG ARG 10 -2.133 -3.025 -3.025 85 2HG ARG 10 1HG ARG 10 -3.420 -4.074 -4.074 86 1HD ARG 10 2HD ARG 10 -0.744 -5.347 -5.347 87 2HD ARG 10 1HD ARG 10 -0.904 -4.058 -4.058 88 HE ARG 10 HE ARG 10 -3.190 -5.858 -5.858 89 1HH1 ARG 10 1HH2 ARG 10 0.079 -5.414 -5.414 90 2HH1 ARG 10 2HH2 ARG 10 -0.163 -6.446 -6.446 91 1HH2 ARG 10 1HH1 ARG 10 -3.457 -7.182 -7.182 92 2HH2 ARG 10 2HH1 ARG 10 -2.141 -7.435 -7.435 93 H THR 11 H THR 11 -6.262 -3.977 -3.977 94 HA THR 11 HA THR 11 -6.046 -1.918 -1.918 95 HB THR 11 HB THR 11 -8.173 -3.122 -3.122 96 HG1 THR 11 1HG THR 11 -9.469 -1.312 -1.312 97 1HG2 THR 11 3HG2 THR 11 -7.835 -2.069 -2.069 98 2HG2 THR 11 2HG2 THR 11 -9.417 -2.523 -2.523 99 3HG2 THR 11 1HG2 THR 11 -8.135 -3.727 -3.727 100 H PHE 12 H PHE 12 -5.742 0.322 0.322 101 HA PHE 12 HA PHE 12 -4.919 0.848 0.848 102 1HB PHE 12 2HB PHE 12 -4.096 1.926 1.926 103 2HB PHE 12 1HB PHE 12 -3.530 2.620 2.620 104 HD1 PHE 12 1HD PHE 12 -3.429 -0.384 -0.384 105 HD2 PHE 12 2HD PHE 12 -2.046 1.403 1.403 106 HE1 PHE 12 1HE PHE 12 -1.681 -2.138 -2.138 107 HE2 PHE 12 2HE PHE 12 -0.341 -0.368 -0.368 108 1HZ PHE 12 HZ PHE 12 -0.178 -2.134 -2.134 109 H ARG 13 H ARG 13 -4.966 3.355 3.355 110 HA ARG 13 HA ARG 13 -7.750 4.299 4.299 111 1HB ARG 13 2HB ARG 13 -6.518 3.924 3.924 112 2HB ARG 13 1HB ARG 13 -5.852 5.520 5.520 113 1HG ARG 13 2HG ARG 13 -8.607 5.716 5.716 114 2HG ARG 13 1HG ARG 13 -8.514 4.810 4.810 115 1HD ARG 13 2HD ARG 13 -8.326 6.860 6.860 116 2HD ARG 13 1HD ARG 13 -6.654 6.836 6.836 117 HE ARG 13 HE ARG 13 -8.055 7.692 7.692 118 1HH1 ARG 13 1HH2 ARG 13 -7.976 8.752 8.752 119 2HH1 ARG 13 2HH2 ARG 13 -8.366 10.386 10.386 120 1HH2 ARG 13 1HH1 ARG 13 -8.558 9.816 9.816 121 2HH2 ARG 13 2HH1 ARG 13 -8.693 10.985 10.985 122 H ASN 14 H ASN 14 -4.349 5.070 5.070 123 HA ASN 14 HA ASN 14 -5.101 7.347 7.347 124 1HB ASN 14 2HB ASN 14 -3.417 8.757 8.757 125 2HB ASN 14 1HB ASN 14 -4.628 8.214 8.214 126 1HD2 ASN 14 2HD2 ASN 14 -2.297 6.426 6.426 127 2HD2 ASN 14 1HD2 ASN 14 -3.911 6.914 6.914 128 H GLU 15 H GLU 15 -3.025 8.065 8.065 129 HA GLU 15 HA GLU 15 -1.877 5.733 5.733 130 1HB GLU 15 2HB GLU 15 -2.432 8.021 8.021 131 2HB GLU 15 1HB GLU 15 -0.973 8.611 8.611 132 1HG GLU 15 2HG GLU 15 -0.767 6.152 6.152 133 2HG GLU 15 1HG GLU 15 -0.894 7.713 7.713 134 H LYS 16 H LYS 16 -0.623 8.165 8.165 135 HA LYS 16 HA LYS 16 2.102 7.512 7.512 136 1HB LYS 16 2HB LYS 16 0.877 9.355 9.355 137 2HB LYS 16 1HB LYS 16 0.390 8.152 8.152 138 1HG LYS 16 2HG LYS 16 3.285 8.237 8.237 139 2HG LYS 16 1HG LYS 16 2.649 9.617 9.617 140 1HD LYS 16 2HD LYS 16 2.075 8.336 8.336 141 2HD LYS 16 1HD LYS 16 1.891 6.862 6.862 142 1HE LYS 16 2HE LYS 16 4.465 7.071 7.071 143 2HE LYS 16 1HE LYS 16 4.424 8.138 8.138 144 1HZ LYS 16 2HZ LYS 16 3.204 6.423 6.423 145 2HZ LYS 16 1HZ LYS 16 3.299 5.390 5.390 146 3HZ LYS 16 3HZ LYS 16 4.711 5.837 5.837 147 H GLU 17 H GLU 17 -0.525 5.970 5.970 148 HA GLU 17 HA GLU 17 1.239 4.023 4.023 149 1HB GLU 17 2HB GLU 17 -1.256 4.932 4.932 150 2HB GLU 17 1HB GLU 17 -1.674 3.497 3.497 151 1HG GLU 17 2HG GLU 17 -0.884 2.050 2.050 152 2HG GLU 17 1HG GLU 17 0.373 3.165 3.165 153 H LEU 18 H LEU 18 -0.891 4.070 4.070 154 HA LEU 18 HA LEU 18 -0.557 1.355 1.355 155 1HB LEU 18 2HB LEU 18 -2.225 2.946 2.946 156 2HB LEU 18 1HB LEU 18 -0.930 3.941 3.941 157 HG LEU 18 HG LEU 18 -0.219 2.030 2.030 158 1HD1 LEU 18 2HD1 LEU 18 -2.680 0.728 0.728 159 2HD1 LEU 18 1HD1 LEU 18 -1.783 0.091 0.091 160 3HD1 LEU 18 3HD1 LEU 18 -1.012 0.196 0.196 161 1HD2 LEU 18 2HD2 LEU 18 -1.939 3.762 3.762 162 2HD2 LEU 18 1HD2 LEU 18 -1.994 2.232 2.232 163 3HD2 LEU 18 3HD2 LEU 18 -3.180 2.571 2.571 164 H ARG 19 H ARG 19 1.511 4.173 4.173 165 HA ARG 19 HA ARG 19 3.437 2.947 2.947 166 1HB ARG 19 2HB ARG 19 2.824 5.336 5.336 167 2HB ARG 19 1HB ARG 19 3.351 5.564 5.564 168 1HG ARG 19 2HG ARG 19 5.648 4.868 4.868 169 2HG ARG 19 1HG ARG 19 5.105 4.726 4.726 170 1HD ARG 19 2HD ARG 19 6.083 6.910 6.910 171 2HD ARG 19 1HD ARG 19 4.332 7.186 7.186 172 HE ARG 19 HE ARG 19 5.001 6.786 6.786 173 1HH1 ARG 19 1HH2 ARG 19 6.193 8.922 8.922 174 2HH1 ARG 19 2HH2 ARG 19 6.653 10.148 10.148 175 1HH2 ARG 19 1HH1 ARG 19 5.610 8.400 8.400 176 2HH2 ARG 19 2HH1 ARG 19 6.327 9.858 9.858 177 H ASP 20 H ASP 20 2.925 3.379 3.379 178 HA ASP 20 HA ASP 20 5.727 2.886 2.886 179 1HB ASP 20 2HB ASP 20 3.952 4.252 4.252 180 2HB ASP 20 1HB ASP 20 3.261 2.706 2.706 181 H PHE 21 H PHE 21 3.002 0.882 0.882 182 HA PHE 21 HA PHE 21 3.886 -1.450 -1.450 183 1HB PHE 21 2HB PHE 21 1.545 -1.317 -1.317 184 2HB PHE 21 1HB PHE 21 1.815 -0.847 -0.847 185 HD1 PHE 21 2HD PHE 21 3.600 -3.620 -3.620 186 HD2 PHE 21 1HD PHE 21 0.505 -2.552 -2.552 187 HE1 PHE 21 2HE PHE 21 3.466 -5.963 -5.963 188 HE2 PHE 21 1HE PHE 21 0.379 -4.921 -4.921 189 1HZ PHE 21 HZ PHE 21 1.851 -6.630 -6.630 190 H ILE 22 H ILE 22 3.833 -0.511 -0.511 191 HA ILE 22 HA ILE 22 5.300 -2.725 -2.725 192 HB ILE 22 HB ILE 22 4.960 0.101 0.101 193 1HG1 ILE 22 2HG1 ILE 22 3.826 -2.460 -2.460 194 2HG1 ILE 22 1HG1 ILE 22 3.047 -1.626 -1.626 195 1HG2 ILE 22 1HG2 ILE 22 6.545 -2.162 -2.162 196 2HG2 ILE 22 3HG2 ILE 22 5.578 -1.200 -1.200 197 3HG2 ILE 22 2HG2 ILE 22 6.822 -0.426 -0.426 198 1HD1 ILE 22 1HD1 ILE 22 3.720 0.230 0.230 199 2HD1 ILE 22 3HD1 ILE 22 2.705 -1.086 -1.086 200 3HD1 ILE 22 2HD1 ILE 22 2.159 -0.087 -0.087 201 H GLU 23 H GLU 23 6.344 0.171 0.171 202 HA GLU 23 HA GLU 23 9.140 0.050 0.050 203 1HB GLU 23 2HB GLU 23 7.879 2.004 2.004 204 2HB GLU 23 1HB GLU 23 7.765 1.113 1.113 205 1HG GLU 23 2HG GLU 23 9.699 2.266 2.266 206 2HG GLU 23 1HG GLU 23 10.419 0.908 0.908 207 H LYS 24 H LYS 24 7.117 -1.280 -1.280 208 HA LYS 24 HA LYS 24 9.403 -2.814 -2.814 209 1HB LYS 24 2HB LYS 24 7.876 -1.503 -1.503 210 2HB LYS 24 1HB LYS 24 6.506 -2.439 -2.439 211 1HG LYS 24 2HG LYS 24 7.057 -4.291 -4.291 212 2HG LYS 24 1HG LYS 24 8.791 -4.005 -4.005 213 1HD LYS 24 2HD LYS 24 8.756 -2.319 -2.319 214 2HD LYS 24 1HD LYS 24 6.992 -2.269 -2.269 215 1HE LYS 24 2HE LYS 24 7.193 -4.822 -4.822 216 2HE LYS 24 1HE LYS 24 8.821 -4.356 -4.356 217 1HZ LYS 24 1HZ LYS 24 7.844 -2.543 -2.543 218 2HZ LYS 24 3HZ LYS 24 6.289 -3.011 -3.011 219 3HZ LYS 24 2HZ LYS 24 7.209 -4.036 -4.036 220 H PHE 25 H PHE 25 7.698 -3.312 -3.312 221 HA PHE 25 HA PHE 25 6.670 -6.055 -6.055 222 1HB PHE 25 2HB PHE 25 5.239 -4.410 -4.410 223 2HB PHE 25 1HB PHE 25 6.498 -4.041 -4.041 224 HD1 PHE 25 1HD PHE 25 5.638 -7.495 -7.495 225 HD2 PHE 25 2HD PHE 25 5.244 -4.447 -4.447 226 HE1 PHE 25 1HE PHE 25 4.711 -9.174 -9.174 227 HE2 PHE 25 2HE PHE 25 4.327 -6.133 -6.133 228 1HZ PHE 25 HZ PHE 25 4.058 -8.495 -8.495 229 H LYS 26 H LYS 26 9.594 -4.733 -4.733 230 HA LYS 26 HA LYS 26 11.529 -5.599 -5.599 231 1HB LYS 26 2HB LYS 26 10.516 -7.675 -7.675 232 2HB LYS 26 1HB LYS 26 9.982 -8.168 -8.168 233 1HG LYS 26 2HG LYS 26 12.383 -7.862 -7.862 234 2HG LYS 26 1HG LYS 26 12.823 -7.683 -7.683 235 1HD LYS 26 2HD LYS 26 12.254 -9.894 -9.894 236 2HD LYS 26 1HD LYS 26 11.196 -10.052 -10.052 237 1HE LYS 26 2HE LYS 26 13.464 -9.636 -9.636 238 2HE LYS 26 1HE LYS 26 14.178 -10.290 -10.290 239 1HZ LYS 26 3HZ LYS 26 11.920 -11.542 -11.542 240 2HZ LYS 26 2HZ LYS 26 13.538 -12.038 -12.038 241 3HZ LYS 26 1HZ LYS 26 12.729 -12.178 -12.178 242 H GLY 27 H GLY 27 9.338 -4.313 -4.313 243 1HA GLY 27 2HA GLY 27 9.987 -5.364 -5.364 244 2HA GLY 27 1HA GLY 27 8.312 -5.006 -5.006 245 H ARG 28 H ARG 28 8.630 -2.667 -2.667 246 HA ARG 28 HA ARG 28 8.761 -0.336 -0.336 247 1HB ARG 28 2HB ARG 28 11.253 -1.456 -1.456 248 2HB ARG 28 1HB ARG 28 11.170 -0.591 -0.591 249 1HG ARG 28 2HG ARG 28 10.167 1.308 1.308 250 2HG ARG 28 1HG ARG 28 11.250 0.475 0.475 251 1HD ARG 28 2HD ARG 28 13.162 0.980 0.980 252 2HD ARG 28 1HD ARG 28 12.215 1.267 1.267 253 HE ARG 28 HE ARG 28 12.704 3.217 3.217 254 1HH1 ARG 28 1HH2 ARG 28 10.319 2.115 2.115 255 2HH1 ARG 28 2HH2 ARG 28 9.554 3.663 3.663 256 1HH2 ARG 28 1HH1 ARG 28 11.683 5.203 5.203 257 2HH2 ARG 28 2HH1 ARG 28 10.314 5.392 5.392 Start of MODEL 15 1 1H GLN 1 1HT GLN 1 -12.618 5.287 5.287 2 2H GLN 1 3HT GLN 1 -14.182 5.893 5.893 3 3H GLN 1 2HT GLN 1 -13.221 6.516 6.516 4 HA GLN 1 HA GLN 1 -13.276 8.058 8.058 5 1HB GLN 1 2HB GLN 1 -12.646 5.454 5.454 6 2HB GLN 1 1HB GLN 1 -11.923 6.901 6.901 7 1HG GLN 1 2HG GLN 1 -14.216 7.945 7.945 8 2HG GLN 1 1HG GLN 1 -14.869 6.383 6.383 9 1HE2 GLN 1 2HE2 GLN 1 -15.179 5.779 5.779 10 2HE2 GLN 1 1HE2 GLN 1 -16.019 6.139 6.139 11 H GLN 2 H GLN 2 -10.576 5.721 5.721 12 HA GLN 2 HA GLN 2 -8.776 7.794 7.794 13 1HB GLN 2 2HB GLN 2 -8.459 6.027 6.027 14 2HB GLN 2 1HB GLN 2 -7.089 6.840 6.840 15 1HG GLN 2 2HG GLN 2 -7.667 8.494 8.494 16 2HG GLN 2 1HG GLN 2 -8.767 8.935 8.935 17 1HE2 GLN 2 2HE2 GLN 2 -11.299 8.746 8.746 18 2HE2 GLN 2 1HE2 GLN 2 -10.376 9.785 9.785 19 H TYR 3 H TYR 3 -7.951 4.509 4.509 20 HA TYR 3 HA TYR 3 -7.499 3.739 3.739 21 1HB TYR 3 2HB TYR 3 -5.704 3.801 3.801 22 2HB TYR 3 1HB TYR 3 -5.516 2.457 2.457 23 HD1 TYR 3 1HD TYR 3 -5.905 6.173 6.173 24 HD2 TYR 3 2HD TYR 3 -4.204 2.737 2.737 25 HE1 TYR 3 1HE TYR 3 -4.734 7.660 7.660 26 HE2 TYR 3 2HE TYR 3 -3.017 4.222 4.222 27 HH TYR 3 HH TYR 3 -3.798 7.409 7.409 28 H THR 4 H THR 4 -8.986 2.166 2.166 29 HA THR 4 HA THR 4 -9.603 0.179 0.179 30 HB THR 4 HB THR 4 -10.823 0.637 0.637 31 HG1 THR 4 1HG THR 4 -12.027 2.134 2.134 32 1HG2 THR 4 2HG2 THR 4 -11.505 -1.040 -1.040 33 2HG2 THR 4 1HG2 THR 4 -12.816 -0.380 -0.380 34 3HG2 THR 4 3HG2 THR 4 -11.614 -1.439 -1.439 35 H ALA 5 H ALA 5 -7.491 0.481 0.481 36 HA ALA 5 HA ALA 5 -7.553 -1.917 -1.917 37 1HB ALA 5 2HB ALA 5 -5.922 0.270 0.270 38 2HB ALA 5 1HB ALA 5 -4.881 -0.992 -0.992 39 3HB ALA 5 3HB ALA 5 -5.536 -1.151 -1.151 40 H LYS 6 H LYS 6 -5.724 -3.667 -3.667 41 HA LYS 6 HA LYS 6 -5.305 -4.412 -4.412 42 1HB LYS 6 2HB LYS 6 -6.211 -6.694 -6.694 43 2HB LYS 6 1HB LYS 6 -7.432 -5.429 -5.429 44 1HG LYS 6 2HG LYS 6 -6.878 -5.353 -5.353 45 2HG LYS 6 1HG LYS 6 -6.003 -6.862 -6.862 46 1HD LYS 6 2HD LYS 6 -7.936 -8.050 -8.050 47 2HD LYS 6 1HD LYS 6 -8.821 -6.593 -6.593 48 1HE LYS 6 2HE LYS 6 -9.199 -5.979 -5.979 49 2HE LYS 6 1HE LYS 6 -7.923 -7.063 -7.063 50 1HZ LYS 6 2HZ LYS 6 -9.195 -8.947 -8.947 51 2HZ LYS 6 1HZ LYS 6 -10.437 -7.898 -7.898 52 3HZ LYS 6 3HZ LYS 6 -10.091 -8.083 -8.083 53 H ILE 7 H ILE 7 -3.156 -3.617 -3.617 54 HA ILE 7 HA ILE 7 -1.716 -5.031 -5.031 55 HB ILE 7 HB ILE 7 -0.915 -3.657 -3.657 56 1HG1 ILE 7 2HG1 ILE 7 -0.501 -2.635 -2.635 57 2HG1 ILE 7 1HG1 ILE 7 -2.104 -2.533 -2.533 58 1HG2 ILE 7 2HG2 ILE 7 0.748 -5.094 -5.094 59 2HG2 ILE 7 1HG2 ILE 7 1.276 -3.444 -3.444 60 3HG2 ILE 7 3HG2 ILE 7 1.126 -4.601 -4.601 61 1HD1 ILE 7 3HD1 ILE 7 -0.786 -1.531 -1.531 62 2HD1 ILE 7 2HD1 ILE 7 0.447 -1.186 -1.186 63 3HD1 ILE 7 1HD1 ILE 7 -1.171 -0.503 -0.503 64 H LYS 8 H LYS 8 -0.354 -5.546 -5.546 65 HA LYS 8 HA LYS 8 0.194 -8.307 -8.307 66 1HB LYS 8 2HB LYS 8 1.545 -6.899 -6.899 67 2HB LYS 8 1HB LYS 8 0.159 -6.640 -6.640 68 1HG LYS 8 2HG LYS 8 1.613 -8.352 -8.352 69 2HG LYS 8 1HG LYS 8 0.091 -9.086 -9.086 70 1HD LYS 8 2HD LYS 8 1.198 -9.770 -9.770 71 2HD LYS 8 1HD LYS 8 2.722 -9.161 -9.161 72 1HE LYS 8 2HE LYS 8 1.195 -11.058 -11.058 73 2HE LYS 8 1HE LYS 8 2.014 -11.730 -11.730 74 1HZ LYS 8 2HZ LYS 8 4.025 -10.517 -10.517 75 2HZ LYS 8 1HZ LYS 8 3.242 -10.001 -10.001 76 3HZ LYS 8 3HZ LYS 8 3.552 -11.650 -11.650 77 H GLY 9 H GLY 9 -2.573 -6.624 -6.624 78 1HA GLY 9 2HA GLY 9 -4.637 -8.184 -8.184 79 2HA GLY 9 1HA GLY 9 -3.749 -9.143 -9.143 80 H ARG 10 H ARG 10 -4.392 -5.642 -5.642 81 HA ARG 10 HA ARG 10 -5.848 -5.503 -5.503 82 1HB ARG 10 2HB ARG 10 -3.963 -3.688 -3.688 83 2HB ARG 10 1HB ARG 10 -3.880 -5.374 -5.374 84 1HG ARG 10 2HG ARG 10 -2.437 -5.814 -5.814 85 2HG ARG 10 1HG ARG 10 -2.424 -4.074 -4.074 86 1HD ARG 10 2HD ARG 10 -0.620 -4.004 -4.004 87 2HD ARG 10 1HD ARG 10 -1.752 -4.311 -4.311 88 HE ARG 10 HE ARG 10 -0.999 -6.745 -6.745 89 1HH1 ARG 10 1HH2 ARG 10 -0.083 -4.515 -4.515 90 2HH1 ARG 10 2HH2 ARG 10 0.838 -5.706 -5.706 91 1HH2 ARG 10 1HH1 ARG 10 0.199 -8.253 -8.253 92 2HH2 ARG 10 2HH1 ARG 10 0.996 -7.800 -7.800 93 H THR 11 H THR 11 -7.105 -3.686 -3.686 94 HA THR 11 HA THR 11 -7.112 -1.812 -1.812 95 HB THR 11 HB THR 11 -9.022 -0.906 -0.906 96 HG1 THR 11 1HG THR 11 -9.107 -1.905 -1.905 97 1HG2 THR 11 2HG2 THR 11 -8.992 -2.672 -2.672 98 2HG2 THR 11 1HG2 THR 11 -9.699 -3.668 -3.668 99 3HG2 THR 11 3HG2 THR 11 -10.464 -2.146 -2.146 100 H PHE 12 H PHE 12 -5.945 0.140 0.140 101 HA PHE 12 HA PHE 12 -4.584 0.702 0.702 102 1HB PHE 12 2HB PHE 12 -4.370 1.736 1.736 103 2HB PHE 12 1HB PHE 12 -3.374 2.343 2.343 104 HD1 PHE 12 1HD PHE 12 -4.409 -0.858 -0.858 105 HD2 PHE 12 2HD PHE 12 -1.414 1.211 1.211 106 HE1 PHE 12 1HE PHE 12 -2.889 -2.775 -2.775 107 HE2 PHE 12 2HE PHE 12 0.120 -0.726 -0.726 108 1HZ PHE 12 HZ PHE 12 -0.631 -2.720 -2.720 109 H ARG 13 H ARG 13 -5.196 2.316 2.316 110 HA ARG 13 HA ARG 13 -7.613 3.830 3.830 111 1HB ARG 13 2HB ARG 13 -5.970 3.114 3.114 112 2HB ARG 13 1HB ARG 13 -5.551 4.818 4.818 113 1HG ARG 13 2HG ARG 13 -8.137 5.189 5.189 114 2HG ARG 13 1HG ARG 13 -8.218 3.591 3.591 115 1HD ARG 13 2HD ARG 13 -6.327 4.691 4.691 116 2HD ARG 13 1HD ARG 13 -7.231 6.154 6.154 117 HE ARG 13 HE ARG 13 -9.194 4.257 4.257 118 1HH1 ARG 13 1HH2 ARG 13 -6.483 5.670 5.670 119 2HH1 ARG 13 2HH2 ARG 13 -7.235 5.493 5.493 120 1HH2 ARG 13 1HH1 ARG 13 -10.127 4.049 4.049 121 2HH2 ARG 13 2HH1 ARG 13 -9.276 4.587 4.587 122 H ASN 14 H ASN 14 -4.285 4.425 4.425 123 HA ASN 14 HA ASN 14 -5.059 6.878 6.878 124 1HB ASN 14 2HB ASN 14 -3.506 8.302 8.302 125 2HB ASN 14 1HB ASN 14 -4.701 7.594 7.594 126 1HD2 ASN 14 2HD2 ASN 14 -2.247 6.022 6.022 127 2HD2 ASN 14 1HD2 ASN 14 -3.848 6.566 6.566 128 H GLU 15 H GLU 15 -3.319 7.640 7.640 129 HA GLU 15 HA GLU 15 -1.853 5.589 5.589 130 1HB GLU 15 2HB GLU 15 -2.580 8.033 8.033 131 2HB GLU 15 1HB GLU 15 -0.991 8.456 8.456 132 1HG GLU 15 2HG GLU 15 0.098 6.955 6.955 133 2HG GLU 15 1HG GLU 15 -1.457 6.332 6.332 134 H LYS 16 H LYS 16 -0.868 7.895 7.895 135 HA LYS 16 HA LYS 16 1.898 7.611 7.611 136 1HB LYS 16 2HB LYS 16 0.181 8.934 8.934 137 2HB LYS 16 1HB LYS 16 0.328 7.550 7.550 138 1HG LYS 16 2HG LYS 16 2.857 7.865 7.865 139 2HG LYS 16 1HG LYS 16 2.517 9.417 9.417 140 1HD LYS 16 2HD LYS 16 2.582 10.145 10.145 141 2HD LYS 16 1HD LYS 16 0.893 9.640 9.640 142 1HE LYS 16 2HE LYS 16 1.763 7.314 7.314 143 2HE LYS 16 1HE LYS 16 3.256 8.170 8.170 144 1HZ LYS 16 1HZ LYS 16 1.823 9.804 9.804 145 2HZ LYS 16 3HZ LYS 16 0.505 8.766 8.766 146 3HZ LYS 16 2HZ LYS 16 1.824 8.252 8.252 147 H GLU 17 H GLU 17 -0.430 5.450 5.450 148 HA GLU 17 HA GLU 17 1.696 3.661 3.661 149 1HB GLU 17 2HB GLU 17 -0.244 2.174 2.174 150 2HB GLU 17 1HB GLU 17 -0.421 3.808 3.808 151 1HG GLU 17 2HG GLU 17 -2.081 4.368 4.368 152 2HG GLU 17 1HG GLU 17 -1.581 3.122 3.122 153 H LEU 18 H LEU 18 -0.343 3.936 3.936 154 HA LEU 18 HA LEU 18 0.254 1.333 1.333 155 1HB LEU 18 2HB LEU 18 -1.562 3.115 3.115 156 2HB LEU 18 1HB LEU 18 -0.287 3.890 3.890 157 HG LEU 18 HG LEU 18 -0.001 1.342 1.342 158 1HD1 LEU 18 2HD1 LEU 18 -2.754 1.620 1.620 159 2HD1 LEU 18 1HD1 LEU 18 -2.591 0.810 0.810 160 3HD1 LEU 18 3HD1 LEU 18 -1.740 0.184 0.184 161 1HD2 LEU 18 1HD2 LEU 18 -1.456 3.741 3.741 162 2HD2 LEU 18 3HD2 LEU 18 -0.242 2.766 2.766 163 3HD2 LEU 18 2HD2 LEU 18 -1.924 2.238 2.238 164 H ARG 19 H ARG 19 1.884 4.429 4.429 165 HA ARG 19 HA ARG 19 3.971 3.706 3.706 166 1HB ARG 19 2HB ARG 19 2.987 5.967 5.967 167 2HB ARG 19 1HB ARG 19 3.466 6.122 6.122 168 1HG ARG 19 2HG ARG 19 5.189 7.245 7.245 169 2HG ARG 19 1HG ARG 19 5.875 5.641 5.641 170 1HD ARG 19 2HD ARG 19 5.856 5.148 5.148 171 2HD ARG 19 1HD ARG 19 4.287 5.937 5.937 172 HE ARG 19 HE ARG 19 6.420 7.824 7.824 173 1HH1 ARG 19 1HH2 ARG 19 4.837 6.058 6.058 174 2HH1 ARG 19 2HH2 ARG 19 5.323 7.192 7.192 175 1HH2 ARG 19 1HH1 ARG 19 7.025 9.264 9.264 176 2HH2 ARG 19 2HH1 ARG 19 6.548 8.988 8.988 177 H ASP 20 H ASP 20 3.410 3.664 3.664 178 HA ASP 20 HA ASP 20 6.330 3.316 3.316 179 1HB ASP 20 2HB ASP 20 4.418 4.808 4.808 180 2HB ASP 20 1HB ASP 20 4.322 3.336 3.336 181 H PHE 21 H PHE 21 3.389 1.478 1.478 182 HA PHE 21 HA PHE 21 4.241 -0.733 -0.733 183 1HB PHE 21 2HB PHE 21 1.888 -0.362 -0.362 184 2HB PHE 21 1HB PHE 21 2.062 -0.287 -0.287 185 HD1 PHE 21 1HD PHE 21 3.046 -2.650 -2.650 186 HD2 PHE 21 2HD PHE 21 1.307 -2.153 -2.153 187 HE1 PHE 21 1HE PHE 21 2.761 -5.102 -5.102 188 HE2 PHE 21 2HE PHE 21 1.029 -4.607 -4.607 189 1HZ PHE 21 HZ PHE 21 1.747 -6.087 -6.087 190 H ILE 22 H ILE 22 4.091 -0.058 -0.058 191 HA ILE 22 HA ILE 22 5.162 -2.548 -2.548 192 HB ILE 22 HB ILE 22 4.757 0.172 0.172 193 1HG1 ILE 22 2HG1 ILE 22 3.817 -1.477 -1.477 194 2HG1 ILE 22 1HG1 ILE 22 3.925 -2.652 -2.652 195 1HG2 ILE 22 1HG2 ILE 22 6.691 -1.829 -1.829 196 2HG2 ILE 22 3HG2 ILE 22 5.770 -0.757 -0.757 197 3HG2 ILE 22 2HG2 ILE 22 6.873 -0.081 -0.081 198 1HD1 ILE 22 1HD1 ILE 22 2.672 -0.885 -0.885 199 2HD1 ILE 22 3HD1 ILE 22 2.282 -0.128 -0.128 200 3HD1 ILE 22 2HD1 ILE 22 1.745 -1.772 -1.772 201 H GLU 23 H GLU 23 6.664 0.308 0.308 202 HA GLU 23 HA GLU 23 9.369 -0.156 -0.156 203 1HB GLU 23 2HB GLU 23 8.368 1.918 1.918 204 2HB GLU 23 1HB GLU 23 8.316 1.049 1.049 205 1HG GLU 23 2HG GLU 23 10.939 0.906 0.906 206 2HG GLU 23 1HG GLU 23 10.456 2.550 2.550 207 H LYS 24 H LYS 24 7.428 -1.218 -1.218 208 HA LYS 24 HA LYS 24 9.589 -2.917 -2.917 209 1HB LYS 24 2HB LYS 24 6.751 -2.186 -2.186 210 2HB LYS 24 1HB LYS 24 7.611 -3.465 -3.465 211 1HG LYS 24 2HG LYS 24 9.406 -1.900 -1.900 212 2HG LYS 24 1HG LYS 24 8.600 -0.618 -0.618 213 1HD LYS 24 2HD LYS 24 7.949 -0.240 -0.240 214 2HD LYS 24 1HD LYS 24 6.569 -1.070 -1.070 215 1HE LYS 24 2HE LYS 24 8.232 -3.149 -3.149 216 2HE LYS 24 1HE LYS 24 8.270 -1.935 -1.935 217 1HZ LYS 24 3HZ LYS 24 5.796 -1.766 -1.766 218 2HZ LYS 24 2HZ LYS 24 5.884 -3.160 -3.160 219 3HZ LYS 24 1HZ LYS 24 6.340 -3.228 -3.228 220 H PHE 25 H PHE 25 7.537 -3.244 -3.244 221 HA PHE 25 HA PHE 25 6.702 -6.057 -6.057 222 1HB PHE 25 2HB PHE 25 5.148 -4.455 -4.455 223 2HB PHE 25 1HB PHE 25 6.343 -3.941 -3.941 224 HD1 PHE 25 2HD PHE 25 5.525 -7.451 -7.451 225 HD2 PHE 25 1HD PHE 25 5.270 -4.356 -4.356 226 HE1 PHE 25 2HE PHE 25 4.676 -9.104 -9.104 227 HE2 PHE 25 1HE PHE 25 4.422 -6.012 -6.012 228 1HZ PHE 25 HZ PHE 25 4.123 -8.387 -8.387 229 H LYS 26 H LYS 26 9.566 -4.692 -4.692 230 HA LYS 26 HA LYS 26 11.480 -5.494 -5.494 231 1HB LYS 26 2HB LYS 26 10.298 -7.695 -7.695 232 2HB LYS 26 1HB LYS 26 9.990 -7.980 -7.980 233 1HG LYS 26 2HG LYS 26 12.454 -7.588 -7.588 234 2HG LYS 26 1HG LYS 26 12.679 -7.581 -7.581 235 1HD LYS 26 2HD LYS 26 11.309 -9.859 -9.859 236 2HD LYS 26 1HD LYS 26 11.967 -9.851 -9.851 237 1HE LYS 26 2HE LYS 26 14.196 -9.186 -9.186 238 2HE LYS 26 1HE LYS 26 13.362 -10.269 -10.269 239 1HZ LYS 26 3HZ LYS 26 13.007 -11.799 -11.799 240 2HZ LYS 26 2HZ LYS 26 14.030 -10.813 -10.813 241 3HZ LYS 26 1HZ LYS 26 14.636 -11.619 -11.619 242 H GLY 27 H GLY 27 9.231 -4.046 -4.046 243 1HA GLY 27 2HA GLY 27 9.829 -4.814 -4.814 244 2HA GLY 27 1HA GLY 27 8.204 -4.335 -4.335 245 H ARG 28 H ARG 28 8.895 -2.230 -2.230 246 HA ARG 28 HA ARG 28 9.290 0.082 0.082 247 1HB ARG 28 2HB ARG 28 11.598 -1.347 -1.347 248 2HB ARG 28 1HB ARG 28 11.482 0.209 0.209 249 1HG ARG 28 2HG ARG 28 11.836 1.408 1.408 250 2HG ARG 28 1HG ARG 28 11.034 0.210 0.210 251 1HD ARG 28 2HD ARG 28 12.967 -1.271 -1.271 252 2HD ARG 28 1HD ARG 28 13.766 -0.181 -0.181 253 HE ARG 28 HE ARG 28 13.202 1.495 1.495 254 1HH1 ARG 28 1HH2 ARG 28 14.775 -1.624 -1.624 255 2HH1 ARG 28 2HH2 ARG 28 15.768 -1.321 -1.321 256 1HH2 ARG 28 1HH1 ARG 28 14.507 1.845 1.845 257 2HH2 ARG 28 2HH1 ARG 28 15.620 0.621 0.621 Start of MODEL 16 1 1H GLN 1 2HT GLN 1 -13.986 7.410 7.410 2 2H GLN 1 1HT GLN 1 -15.005 6.055 6.055 3 3H GLN 1 3HT GLN 1 -13.553 6.104 6.104 4 HA GLN 1 HA GLN 1 -13.236 4.672 4.672 5 1HB GLN 1 2HB GLN 1 -15.206 5.960 5.960 6 2HB GLN 1 1HB GLN 1 -13.958 7.057 7.057 7 1HG GLN 1 2HG GLN 1 -12.755 5.050 5.050 8 2HG GLN 1 1HG GLN 1 -14.163 4.078 4.078 9 1HE2 GLN 1 2HE2 GLN 1 -16.060 5.148 5.148 10 2HE2 GLN 1 1HE2 GLN 1 -15.962 4.139 4.139 11 H GLN 2 H GLN 2 -11.037 4.565 4.565 12 HA GLN 2 HA GLN 2 -9.513 7.069 7.069 13 1HB GLN 2 2HB GLN 2 -9.316 5.158 5.158 14 2HB GLN 2 1HB GLN 2 -7.832 5.897 5.897 15 1HG GLN 2 2HG GLN 2 -10.307 7.482 7.482 16 2HG GLN 2 1HG GLN 2 -8.968 7.201 7.201 17 1HE2 GLN 2 2HE2 GLN 2 -8.648 10.251 10.251 18 2HE2 GLN 2 1HE2 GLN 2 -10.109 9.531 9.531 19 H TYR 3 H TYR 3 -8.309 3.797 3.797 20 HA TYR 3 HA TYR 3 -7.466 3.526 3.526 21 1HB TYR 3 2HB TYR 3 -5.918 3.620 3.620 22 2HB TYR 3 1HB TYR 3 -5.393 2.436 2.436 23 HD1 TYR 3 2HD TYR 3 -6.390 6.020 6.020 24 HD2 TYR 3 1HD TYR 3 -4.057 3.105 3.105 25 HE1 TYR 3 2HE TYR 3 -5.405 7.825 7.825 26 HE2 TYR 3 1HE TYR 3 -3.055 4.915 4.915 27 HH TYR 3 HH TYR 3 -3.565 7.179 7.179 28 H THR 4 H THR 4 -8.687 1.816 1.816 29 HA THR 4 HA THR 4 -9.004 -0.546 -0.546 30 HB THR 4 HB THR 4 -10.254 0.007 0.007 31 HG1 THR 4 1HG THR 4 -11.546 1.372 1.372 32 1HG2 THR 4 3HG2 THR 4 -11.027 -1.699 -1.699 33 2HG2 THR 4 2HG2 THR 4 -12.071 -1.416 -1.416 34 3HG2 THR 4 1HG2 THR 4 -10.540 -2.268 -2.268 35 H ALA 5 H ALA 5 -7.048 0.512 0.512 36 HA ALA 5 HA ALA 5 -6.687 -1.795 -1.795 37 1HB ALA 5 1HB ALA 5 -5.740 0.706 0.706 38 2HB ALA 5 3HB ALA 5 -4.351 -0.086 -0.086 39 3HB ALA 5 2HB ALA 5 -4.904 -0.591 -0.591 40 H LYS 6 H LYS 6 -6.575 -3.729 -3.729 41 HA LYS 6 HA LYS 6 -4.806 -4.024 -4.024 42 1HB LYS 6 2HB LYS 6 -6.249 -6.015 -6.015 43 2HB LYS 6 1HB LYS 6 -5.509 -6.406 -6.406 44 1HG LYS 6 2HG LYS 6 -6.990 -4.723 -4.723 45 2HG LYS 6 1HG LYS 6 -7.778 -4.447 -4.447 46 1HD LYS 6 2HD LYS 6 -8.112 -7.047 -7.047 47 2HD LYS 6 1HD LYS 6 -7.850 -6.893 -6.893 48 1HE LYS 6 2HE LYS 6 -9.663 -5.136 -5.136 49 2HE LYS 6 1HE LYS 6 -10.004 -5.527 -5.527 50 1HZ LYS 6 3HZ LYS 6 -9.862 -7.579 -7.579 51 2HZ LYS 6 2HZ LYS 6 -11.317 -6.837 -6.837 52 3HZ LYS 6 1HZ LYS 6 -10.443 -7.770 -7.770 53 H ILE 7 H ILE 7 -2.714 -3.397 -3.397 54 HA ILE 7 HA ILE 7 -1.480 -4.468 -4.468 55 HB ILE 7 HB ILE 7 -0.908 -2.544 -2.544 56 1HG1 ILE 7 2HG1 ILE 7 1.356 -4.123 -4.123 57 2HG1 ILE 7 1HG1 ILE 7 0.256 -3.104 -3.104 58 1HG2 ILE 7 2HG2 ILE 7 0.752 -4.810 -4.810 59 2HG2 ILE 7 1HG2 ILE 7 1.044 -3.102 -3.102 60 3HG2 ILE 7 3HG2 ILE 7 -0.456 -3.857 -3.857 61 1HD1 ILE 7 2HD1 ILE 7 1.378 -1.760 -1.760 62 2HD1 ILE 7 1HD1 ILE 7 2.594 -2.234 -2.234 63 3HD1 ILE 7 3HD1 ILE 7 1.255 -1.191 -1.191 64 H LYS 8 H LYS 8 -1.399 -5.584 -5.584 65 HA LYS 8 HA LYS 8 -0.477 -8.246 -8.246 66 1HB LYS 8 2HB LYS 8 1.216 -6.864 -6.864 67 2HB LYS 8 1HB LYS 8 0.129 -6.838 -6.838 68 1HG LYS 8 2HG LYS 8 1.703 -8.615 -8.615 69 2HG LYS 8 1HG LYS 8 0.171 -9.374 -9.374 70 1HD LYS 8 2HD LYS 8 0.909 -9.867 -9.867 71 2HD LYS 8 1HD LYS 8 2.265 -8.745 -8.745 72 1HE LYS 8 2HE LYS 8 3.455 -10.181 -10.181 73 2HE LYS 8 1HE LYS 8 2.023 -11.194 -11.194 74 1HZ LYS 8 2HZ LYS 8 3.268 -10.770 -10.770 75 2HZ LYS 8 1HZ LYS 8 3.604 -12.109 -12.109 76 3HZ LYS 8 3HZ LYS 8 2.034 -11.869 -11.869 77 H GLY 9 H GLY 9 -2.643 -6.419 -6.419 78 1HA GLY 9 2HA GLY 9 -4.837 -7.847 -7.847 79 2HA GLY 9 1HA GLY 9 -3.768 -8.885 -8.885 80 H ARG 10 H ARG 10 -3.973 -5.329 -5.329 81 HA ARG 10 HA ARG 10 -4.868 -5.156 -5.156 82 1HB ARG 10 2HB ARG 10 -2.272 -5.391 -5.391 83 2HB ARG 10 1HB ARG 10 -2.376 -3.709 -3.709 84 1HG ARG 10 2HG ARG 10 -2.753 -2.932 -2.932 85 2HG ARG 10 1HG ARG 10 -3.834 -4.266 -4.266 86 1HD ARG 10 2HD ARG 10 -0.812 -4.544 -4.544 87 2HD ARG 10 1HD ARG 10 -1.704 -4.265 -4.265 88 HE ARG 10 HE ARG 10 -2.825 -6.470 -6.470 89 1HH1 ARG 10 1HH2 ARG 10 -0.295 -5.577 -5.577 90 2HH1 ARG 10 2HH2 ARG 10 -0.129 -7.188 -7.188 91 1HH2 ARG 10 1HH1 ARG 10 -2.573 -8.539 -8.539 92 2HH2 ARG 10 2HH1 ARG 10 -1.402 -8.848 -8.848 93 H THR 11 H THR 11 -6.744 -3.985 -3.985 94 HA THR 11 HA THR 11 -6.631 -1.767 -1.767 95 HB THR 11 HB THR 11 -8.419 -2.357 -2.357 96 HG1 THR 11 1HG THR 11 -8.682 -2.880 -2.880 97 1HG2 THR 11 1HG2 THR 11 -8.320 0.036 0.036 98 2HG2 THR 11 3HG2 THR 11 -9.549 -0.843 -0.843 99 3HG2 THR 11 2HG2 THR 11 -9.741 -0.591 -0.591 100 H PHE 12 H PHE 12 -5.653 0.184 0.184 101 HA PHE 12 HA PHE 12 -4.473 0.833 0.833 102 1HB PHE 12 2HB PHE 12 -4.245 2.083 2.083 103 2HB PHE 12 1HB PHE 12 -3.188 2.413 2.413 104 HD1 PHE 12 1HD PHE 12 -4.172 -0.093 -0.093 105 HD2 PHE 12 2HD PHE 12 -1.596 0.734 0.734 106 HE1 PHE 12 1HE PHE 12 -2.759 -2.039 -2.039 107 HE2 PHE 12 2HE PHE 12 -0.213 -1.215 -1.215 108 1HZ PHE 12 HZ PHE 12 -0.778 -2.608 -2.608 109 H ARG 13 H ARG 13 -4.923 2.706 2.706 110 HA ARG 13 HA ARG 13 -7.549 3.920 3.920 111 1HB ARG 13 2HB ARG 13 -5.831 3.476 3.476 112 2HB ARG 13 1HB ARG 13 -5.428 5.157 5.157 113 1HG ARG 13 2HG ARG 13 -7.761 5.815 5.815 114 2HG ARG 13 1HG ARG 13 -8.239 4.133 4.133 115 1HD ARG 13 2HD ARG 13 -7.200 4.006 4.006 116 2HD ARG 13 1HD ARG 13 -6.193 5.435 5.435 117 HE ARG 13 HE ARG 13 -8.976 5.469 5.469 118 1HH1 ARG 13 1HH2 ARG 13 -6.507 7.203 7.203 119 2HH1 ARG 13 2HH2 ARG 13 -7.273 8.736 8.736 120 1HH2 ARG 13 1HH1 ARG 13 -9.933 7.472 7.472 121 2HH2 ARG 13 2HH1 ARG 13 -9.191 8.888 8.888 122 H ASN 14 H ASN 14 -4.365 4.637 4.637 123 HA ASN 14 HA ASN 14 -5.365 6.971 6.971 124 1HB ASN 14 2HB ASN 14 -3.646 8.468 8.468 125 2HB ASN 14 1HB ASN 14 -4.839 7.911 7.911 126 1HD2 ASN 14 2HD2 ASN 14 -2.386 6.452 6.452 127 2HD2 ASN 14 1HD2 ASN 14 -3.947 7.100 7.100 128 H GLU 15 H GLU 15 -3.411 7.923 7.923 129 HA GLU 15 HA GLU 15 -2.165 5.785 5.785 130 1HB GLU 15 2HB GLU 15 -2.862 8.168 8.168 131 2HB GLU 15 1HB GLU 15 -1.333 8.682 8.682 132 1HG GLU 15 2HG GLU 15 -0.108 7.136 7.136 133 2HG GLU 15 1HG GLU 15 -1.632 6.599 6.599 134 H LYS 16 H LYS 16 -0.974 8.076 8.076 135 HA LYS 16 HA LYS 16 1.781 7.627 7.627 136 1HB LYS 16 2HB LYS 16 -0.104 8.016 8.016 137 2HB LYS 16 1HB LYS 16 1.648 8.164 8.164 138 1HG LYS 16 2HG LYS 16 1.191 9.765 9.765 139 2HG LYS 16 1HG LYS 16 -0.318 9.992 9.992 140 1HD LYS 16 2HD LYS 16 1.593 10.135 10.135 141 2HD LYS 16 1HD LYS 16 2.388 10.933 10.933 142 1HE LYS 16 2HE LYS 16 0.839 12.662 12.662 143 2HE LYS 16 1HE LYS 16 -0.467 11.654 11.654 144 1HZ LYS 16 2HZ LYS 16 0.848 11.529 11.529 145 2HZ LYS 16 1HZ LYS 16 1.896 12.706 12.706 146 3HZ LYS 16 3HZ LYS 16 0.267 13.085 13.085 147 H GLU 17 H GLU 17 -0.675 5.678 5.678 148 HA GLU 17 HA GLU 17 1.208 3.779 3.779 149 1HB GLU 17 2HB GLU 17 -1.684 4.205 4.205 150 2HB GLU 17 1HB GLU 17 -1.266 2.496 2.496 151 1HG GLU 17 2HG GLU 17 0.315 3.128 3.128 152 2HG GLU 17 1HG GLU 17 -0.921 4.364 4.364 153 H LEU 18 H LEU 18 -0.866 3.742 3.742 154 HA LEU 18 HA LEU 18 -0.086 1.201 1.201 155 1HB LEU 18 2HB LEU 18 -1.909 2.616 2.616 156 2HB LEU 18 1HB LEU 18 -0.729 3.811 3.811 157 HG LEU 18 HG LEU 18 0.319 2.040 2.040 158 1HD1 LEU 18 3HD1 LEU 18 -2.147 0.475 0.475 159 2HD1 LEU 18 2HD1 LEU 18 -0.998 -0.010 -0.010 160 3HD1 LEU 18 1HD1 LEU 18 -0.485 0.081 0.081 161 1HD2 LEU 18 1HD2 LEU 18 -1.737 3.661 3.661 162 2HD2 LEU 18 3HD2 LEU 18 -1.112 2.503 2.503 163 3HD2 LEU 18 2HD2 LEU 18 -2.552 2.115 2.115 164 H ARG 19 H ARG 19 1.574 4.287 4.287 165 HA ARG 19 HA ARG 19 3.730 3.494 3.494 166 1HB ARG 19 2HB ARG 19 3.119 5.855 5.855 167 2HB ARG 19 1HB ARG 19 4.626 5.731 5.731 168 1HG ARG 19 2HG ARG 19 2.002 5.352 5.352 169 2HG ARG 19 1HG ARG 19 2.582 6.981 6.981 170 1HD ARG 19 2HD ARG 19 4.827 5.614 5.614 171 2HD ARG 19 1HD ARG 19 3.465 5.147 5.147 172 HE ARG 19 HE ARG 19 3.506 8.001 8.001 173 1HH1 ARG 19 1HH2 ARG 19 4.661 5.524 5.524 174 2HH1 ARG 19 2HH2 ARG 19 4.921 6.646 6.646 175 1HH2 ARG 19 1HH1 ARG 19 3.859 9.413 9.413 176 2HH2 ARG 19 2HH1 ARG 19 4.475 8.824 8.824 177 H ASP 20 H ASP 20 3.079 3.649 3.649 178 HA ASP 20 HA ASP 20 5.878 2.980 2.980 179 1HB ASP 20 2HB ASP 20 3.406 3.892 3.892 180 2HB ASP 20 1HB ASP 20 4.297 2.710 2.710 181 H PHE 21 H PHE 21 3.439 1.174 1.174 182 HA PHE 21 HA PHE 21 3.695 -1.199 -1.199 183 1HB PHE 21 2HB PHE 21 1.570 -0.507 -0.507 184 2HB PHE 21 1HB PHE 21 2.356 -0.744 -0.744 185 HD1 PHE 21 1HD PHE 21 1.182 -2.442 -2.442 186 HD2 PHE 21 2HD PHE 21 2.779 -2.938 -2.938 187 HE1 PHE 21 1HE PHE 21 0.712 -4.869 -4.869 188 HE2 PHE 21 2HE PHE 21 2.302 -5.366 -5.366 189 1HZ PHE 21 HZ PHE 21 1.269 -6.335 -6.335 190 H ILE 22 H ILE 22 4.317 -0.345 -0.345 191 HA ILE 22 HA ILE 22 5.817 -2.604 -2.604 192 HB ILE 22 HB ILE 22 5.939 0.305 0.305 193 1HG1 ILE 22 2HG1 ILE 22 4.852 -1.843 -1.843 194 2HG1 ILE 22 1HG1 ILE 22 3.911 -1.446 -1.446 195 1HG2 ILE 22 1HG2 ILE 22 7.358 -2.104 -2.104 196 2HG2 ILE 22 3HG2 ILE 22 6.909 -0.763 -0.763 197 3HG2 ILE 22 2HG2 ILE 22 8.002 -0.490 -0.490 198 1HD1 ILE 22 1HD1 ILE 22 4.937 0.811 0.811 199 2HD1 ILE 22 3HD1 ILE 22 3.566 -0.116 -0.116 200 3HD1 ILE 22 2HD1 ILE 22 3.455 0.699 0.699 201 H GLU 23 H GLU 23 6.740 0.211 0.211 202 HA GLU 23 HA GLU 23 9.582 -0.164 -0.164 203 1HB GLU 23 2HB GLU 23 8.132 1.806 1.806 204 2HB GLU 23 1HB GLU 23 7.950 0.873 0.873 205 1HG GLU 23 2HG GLU 23 10.658 1.488 1.488 206 2HG GLU 23 1HG GLU 23 9.875 2.563 2.563 207 H LYS 24 H LYS 24 6.969 -1.382 -1.382 208 HA LYS 24 HA LYS 24 8.838 -3.234 -3.234 209 1HB LYS 24 2HB LYS 24 5.944 -2.402 -2.402 210 2HB LYS 24 1HB LYS 24 6.802 -3.548 -3.548 211 1HG LYS 24 2HG LYS 24 8.410 -1.865 -1.865 212 2HG LYS 24 1HG LYS 24 7.758 -0.723 -0.723 213 1HD LYS 24 2HD LYS 24 5.498 -1.222 -1.222 214 2HD LYS 24 1HD LYS 24 6.646 -1.573 -1.573 215 1HE LYS 24 2HE LYS 24 6.734 0.665 0.665 216 2HE LYS 24 1HE LYS 24 7.588 0.816 0.816 217 1HZ LYS 24 1HZ LYS 24 5.373 0.775 0.775 218 2HZ LYS 24 3HZ LYS 24 4.650 0.870 0.870 219 3HZ LYS 24 2HZ LYS 24 5.624 2.145 2.145 220 H PHE 25 H PHE 25 7.735 -3.415 -3.415 221 HA PHE 25 HA PHE 25 6.811 -6.229 -6.229 222 1HB PHE 25 2HB PHE 25 4.764 -5.018 -5.018 223 2HB PHE 25 1HB PHE 25 5.445 -3.849 -3.849 224 HD1 PHE 25 2HD PHE 25 5.537 -7.576 -7.576 225 HD2 PHE 25 1HD PHE 25 4.257 -3.981 -3.981 226 HE1 PHE 25 2HE PHE 25 4.798 -8.925 -8.925 227 HE2 PHE 25 1HE PHE 25 3.494 -5.340 -5.340 228 1HZ PHE 25 HZ PHE 25 3.761 -7.810 -7.810 229 H LYS 26 H LYS 26 9.409 -5.186 -5.186 230 HA LYS 26 HA LYS 26 9.657 -5.390 -5.390 231 1HB LYS 26 2HB LYS 26 12.065 -4.887 -4.887 232 2HB LYS 26 1HB LYS 26 10.979 -3.667 -3.667 233 1HG LYS 26 2HG LYS 26 11.426 -4.241 -4.241 234 2HG LYS 26 1HG LYS 26 11.571 -5.958 -5.958 235 1HD LYS 26 2HD LYS 26 13.809 -5.807 -5.807 236 2HD LYS 26 1HD LYS 26 13.665 -4.169 -4.169 237 1HE LYS 26 2HE LYS 26 13.983 -3.193 -3.193 238 2HE LYS 26 1HE LYS 26 13.135 -4.494 -4.494 239 1HZ LYS 26 1HZ LYS 26 15.000 -5.971 -5.971 240 2HZ LYS 26 3HZ LYS 26 15.828 -4.677 -4.677 241 3HZ LYS 26 2HZ LYS 26 15.495 -4.651 -4.651 242 H GLY 27 H GLY 27 8.558 -7.583 -7.583 243 1HA GLY 27 2HA GLY 27 8.837 -9.905 -9.905 244 2HA GLY 27 1HA GLY 27 10.593 -9.666 -9.666 245 H ARG 28 H ARG 28 8.693 -8.026 -8.026 246 HA ARG 28 HA ARG 28 8.769 -8.081 -8.081 247 1HB ARG 28 2HB ARG 28 7.551 -10.246 -10.246 248 2HB ARG 28 1HB ARG 28 8.983 -11.074 -11.074 249 1HG ARG 28 2HG ARG 28 8.510 -10.563 -10.563 250 2HG ARG 28 1HG ARG 28 7.682 -9.063 -9.063 251 1HD ARG 28 2HD ARG 28 6.078 -11.005 -11.005 252 2HD ARG 28 1HD ARG 28 6.564 -11.749 -11.749 253 HE ARG 28 HE ARG 28 5.929 -9.076 -9.076 254 1HH1 ARG 28 1HH2 ARG 28 4.279 -11.873 -11.873 255 2HH1 ARG 28 2HH2 ARG 28 2.743 -11.379 -11.379 256 1HH2 ARG 28 1HH1 ARG 28 3.922 -8.474 -8.474 257 2HH2 ARG 28 2HH1 ARG 28 2.540 -9.475 -9.475 Start of MODEL 17 1 1H GLN 1 1HT GLN 1 -13.063 1.677 1.677 2 2H GLN 1 3HT GLN 1 -12.291 1.077 1.077 3 3H GLN 1 2HT GLN 1 -13.938 0.755 0.755 4 HA GLN 1 HA GLN 1 -14.518 3.048 3.048 5 1HB GLN 1 2HB GLN 1 -13.675 1.229 1.229 6 2HB GLN 1 1HB GLN 1 -12.616 2.587 2.587 7 1HG GLN 1 2HG GLN 1 -14.779 4.022 4.022 8 2HG GLN 1 1HG GLN 1 -15.629 2.482 2.482 9 1HE2 GLN 1 2HE2 GLN 1 -15.136 2.373 2.373 10 2HE2 GLN 1 1HE2 GLN 1 -16.075 1.932 1.932 11 H GLN 2 H GLN 2 -11.032 2.642 2.642 12 HA GLN 2 HA GLN 2 -10.603 5.508 5.508 13 1HB GLN 2 2HB GLN 2 -9.585 3.603 3.603 14 2HB GLN 2 1HB GLN 2 -8.279 4.426 4.426 15 1HG GLN 2 2HG GLN 2 -8.895 5.744 5.744 16 2HG GLN 2 1HG GLN 2 -9.394 6.610 6.610 17 1HE2 GLN 2 2HE2 GLN 2 -12.667 6.834 6.834 18 2HE2 GLN 2 1HE2 GLN 2 -11.355 7.608 7.608 19 H TYR 3 H TYR 3 -8.297 2.782 2.782 20 HA TYR 3 HA TYR 3 -7.821 3.461 3.461 21 1HB TYR 3 2HB TYR 3 -6.033 2.662 2.662 22 2HB TYR 3 1HB TYR 3 -5.520 2.401 2.401 23 HD1 TYR 3 1HD TYR 3 -7.159 5.059 5.059 24 HD2 TYR 3 2HD TYR 3 -4.328 4.117 4.117 25 HE1 TYR 3 1HE TYR 3 -6.599 7.465 7.465 26 HE2 TYR 3 2HE TYR 3 -3.756 6.520 6.520 27 HH TYR 3 HH TYR 3 -5.062 8.773 8.773 28 H THR 4 H THR 4 -8.721 1.939 1.939 29 HA THR 4 HA THR 4 -9.240 -0.788 -0.788 30 HB THR 4 HB THR 4 -9.421 0.468 0.468 31 HG1 THR 4 1HG THR 4 -10.789 1.680 1.680 32 1HG2 THR 4 1HG2 THR 4 -10.409 -2.062 -2.062 33 2HG2 THR 4 3HG2 THR 4 -11.429 -1.271 -1.271 34 3HG2 THR 4 2HG2 THR 4 -9.797 -1.783 -1.783 35 H ALA 5 H ALA 5 -6.454 0.692 0.692 36 HA ALA 5 HA ALA 5 -5.425 -1.230 -1.230 37 1HB ALA 5 1HB ALA 5 -4.716 1.225 1.225 38 2HB ALA 5 3HB ALA 5 -3.616 0.277 0.277 39 3HB ALA 5 2HB ALA 5 -3.557 0.128 0.128 40 H LYS 6 H LYS 6 -6.218 -3.182 -3.182 41 HA LYS 6 HA LYS 6 -4.880 -3.886 -3.886 42 1HB LYS 6 2HB LYS 6 -6.694 -5.066 -5.066 43 2HB LYS 6 1HB LYS 6 -5.642 -6.251 -6.251 44 1HG LYS 6 2HG LYS 6 -6.336 -5.141 -5.141 45 2HG LYS 6 1HG LYS 6 -7.635 -4.391 -4.391 46 1HD LYS 6 2HD LYS 6 -8.748 -6.373 -6.373 47 2HD LYS 6 1HD LYS 6 -7.259 -7.318 -7.318 48 1HE LYS 6 2HE LYS 6 -7.276 -7.713 -7.713 49 2HE LYS 6 1HE LYS 6 -7.806 -6.062 -6.062 50 1HZ LYS 6 3HZ LYS 6 -9.524 -8.169 -8.169 51 2HZ LYS 6 2HZ LYS 6 -9.557 -7.710 -7.710 52 3HZ LYS 6 1HZ LYS 6 -10.012 -6.603 -6.603 53 H ILE 7 H ILE 7 -2.623 -3.398 -3.398 54 HA ILE 7 HA ILE 7 -1.096 -4.409 -4.409 55 HB ILE 7 HB ILE 7 -0.455 -3.917 -3.917 56 1HG1 ILE 7 2HG1 ILE 7 0.001 -2.239 -2.239 57 2HG1 ILE 7 1HG1 ILE 7 -1.330 -2.008 -2.008 58 1HG2 ILE 7 1HG2 ILE 7 1.371 -4.460 -4.460 59 2HG2 ILE 7 3HG2 ILE 7 1.913 -3.583 -3.583 60 3HG2 ILE 7 2HG2 ILE 7 1.363 -5.250 -5.250 61 1HD1 ILE 7 2HD1 ILE 7 1.597 -1.899 -1.899 62 2HD1 ILE 7 1HD1 ILE 7 0.607 -0.479 -0.479 63 3HD1 ILE 7 3HD1 ILE 7 0.220 -1.516 -1.516 64 H LYS 8 H LYS 8 -0.249 -5.938 -5.938 65 HA LYS 8 HA LYS 8 -0.085 -8.540 -8.540 66 1HB LYS 8 2HB LYS 8 1.617 -7.676 -7.676 67 2HB LYS 8 1HB LYS 8 0.396 -7.612 -7.612 68 1HG LYS 8 2HG LYS 8 1.617 -9.659 -9.659 69 2HG LYS 8 1HG LYS 8 0.044 -10.098 -10.098 70 1HD LYS 8 2HD LYS 8 0.920 -10.680 -10.680 71 2HD LYS 8 1HD LYS 8 2.269 -9.553 -9.553 72 1HE LYS 8 2HE LYS 8 3.282 -11.026 -11.026 73 2HE LYS 8 1HE LYS 8 1.968 -12.189 -12.189 74 1HZ LYS 8 2HZ LYS 8 3.686 -11.131 -11.131 75 2HZ LYS 8 1HZ LYS 8 3.996 -12.597 -12.597 76 3HZ LYS 8 3HZ LYS 8 2.569 -12.407 -12.407 77 H GLY 9 H GLY 9 -2.365 -6.801 -6.801 78 1HA GLY 9 2HA GLY 9 -4.649 -8.129 -8.129 79 2HA GLY 9 1HA GLY 9 -3.799 -9.239 -9.239 80 H ARG 10 H ARG 10 -3.860 -5.685 -5.685 81 HA ARG 10 HA ARG 10 -5.011 -5.541 -5.541 82 1HB ARG 10 2HB ARG 10 -2.417 -5.641 -5.641 83 2HB ARG 10 1HB ARG 10 -2.548 -4.014 -4.014 84 1HG ARG 10 2HG ARG 10 -2.843 -3.117 -3.117 85 2HG ARG 10 1HG ARG 10 -4.164 -4.229 -4.229 86 1HD ARG 10 2HD ARG 10 -2.034 -5.915 -5.915 87 2HD ARG 10 1HD ARG 10 -1.307 -4.385 -4.385 88 HE ARG 10 HE ARG 10 -2.747 -4.402 -4.402 89 1HH1 ARG 10 1HH2 ARG 10 -3.896 -6.645 -6.645 90 2HH1 ARG 10 2HH2 ARG 10 -5.136 -7.274 -7.274 91 1HH2 ARG 10 1HH1 ARG 10 -4.365 -5.247 -5.247 92 2HH2 ARG 10 2HH1 ARG 10 -5.401 -6.495 -6.495 93 H THR 11 H THR 11 -6.422 -3.820 -3.820 94 HA THR 11 HA THR 11 -6.598 -1.914 -1.914 95 HB THR 11 HB THR 11 -8.657 -2.972 -2.972 96 HG1 THR 11 1HG THR 11 -8.453 -0.237 -0.237 97 1HG2 THR 11 3HG2 THR 11 -7.673 -1.792 -1.792 98 2HG2 THR 11 2HG2 THR 11 -9.372 -2.184 -2.184 99 3HG2 THR 11 1HG2 THR 11 -8.154 -3.455 -3.455 100 H PHE 12 H PHE 12 -6.041 0.295 0.295 101 HA PHE 12 HA PHE 12 -4.604 0.865 0.865 102 1HB PHE 12 2HB PHE 12 -4.293 1.859 1.859 103 2HB PHE 12 1HB PHE 12 -3.329 2.441 2.441 104 HD1 PHE 12 2HD PHE 12 -4.049 -0.465 -0.465 105 HD2 PHE 12 1HD PHE 12 -1.699 1.004 1.004 106 HE1 PHE 12 2HE PHE 12 -2.515 -2.401 -2.401 107 HE2 PHE 12 1HE PHE 12 -0.194 -0.948 -0.948 108 1HZ PHE 12 HZ PHE 12 -0.603 -2.650 -2.650 109 H ARG 13 H ARG 13 -4.821 2.959 2.959 110 HA ARG 13 HA ARG 13 -7.475 4.174 4.174 111 1HB ARG 13 2HB ARG 13 -6.058 3.722 3.722 112 2HB ARG 13 1HB ARG 13 -5.155 5.164 5.164 113 1HG ARG 13 2HG ARG 13 -8.089 5.496 5.496 114 2HG ARG 13 1HG ARG 13 -7.434 5.183 5.183 115 1HD ARG 13 2HD ARG 13 -5.704 7.019 7.019 116 2HD ARG 13 1HD ARG 13 -6.749 7.459 7.459 117 HE ARG 13 HE ARG 13 -7.383 7.838 7.838 118 1HH1 ARG 13 1HH2 ARG 13 -8.699 7.370 7.370 119 2HH1 ARG 13 2HH2 ARG 13 -10.206 8.116 8.116 120 1HH2 ARG 13 1HH1 ARG 13 -9.349 8.792 8.792 121 2HH2 ARG 13 2HH1 ARG 13 -10.573 8.910 8.910 122 H ASN 14 H ASN 14 -4.086 5.155 5.155 123 HA ASN 14 HA ASN 14 -5.066 7.361 7.361 124 1HB ASN 14 2HB ASN 14 -3.244 8.742 8.742 125 2HB ASN 14 1HB ASN 14 -4.332 8.189 8.189 126 1HD2 ASN 14 2HD2 ASN 14 -1.848 6.281 6.281 127 2HD2 ASN 14 1HD2 ASN 14 -3.478 6.754 6.754 128 H GLU 15 H GLU 15 -3.155 8.118 8.118 129 HA GLU 15 HA GLU 15 -2.119 5.838 5.838 130 1HB GLU 15 2HB GLU 15 -2.751 8.035 8.035 131 2HB GLU 15 1HB GLU 15 -1.414 8.786 8.786 132 1HG GLU 15 2HG GLU 15 0.196 7.396 7.396 133 2HG GLU 15 1HG GLU 15 -1.120 6.564 6.564 134 H LYS 16 H LYS 16 -0.700 8.201 8.201 135 HA LYS 16 HA LYS 16 2.025 7.637 7.637 136 1HB LYS 16 2HB LYS 16 0.582 9.241 9.241 137 2HB LYS 16 1HB LYS 16 0.751 7.946 7.946 138 1HG LYS 16 2HG LYS 16 3.330 8.217 8.217 139 2HG LYS 16 1HG LYS 16 2.746 9.881 9.881 140 1HD LYS 16 2HD LYS 16 2.561 7.958 7.958 141 2HD LYS 16 1HD LYS 16 3.834 9.164 9.164 142 1HE LYS 16 2HE LYS 16 0.950 10.024 10.024 143 2HE LYS 16 1HE LYS 16 1.730 9.793 9.793 144 1HZ LYS 16 1HZ LYS 16 3.547 11.212 11.212 145 2HZ LYS 16 3HZ LYS 16 2.790 11.451 11.451 146 3HZ LYS 16 2HZ LYS 16 2.072 12.051 12.051 147 H GLU 17 H GLU 17 -0.381 5.889 5.889 148 HA GLU 17 HA GLU 17 1.523 3.954 3.954 149 1HB GLU 17 2HB GLU 17 -1.273 4.630 4.630 150 2HB GLU 17 1HB GLU 17 -1.144 2.901 2.901 151 1HG GLU 17 2HG GLU 17 -1.052 3.201 3.201 152 2HG GLU 17 1HG GLU 17 0.571 2.771 2.771 153 H LEU 18 H LEU 18 -0.820 3.974 3.974 154 HA LEU 18 HA LEU 18 -0.353 1.331 1.331 155 1HB LEU 18 2HB LEU 18 -2.191 2.789 2.789 156 2HB LEU 18 1HB LEU 18 -1.038 3.936 3.936 157 HG LEU 18 HG LEU 18 -0.250 2.174 2.174 158 1HD1 LEU 18 3HD1 LEU 18 -0.952 0.251 0.251 159 2HD1 LEU 18 2HD1 LEU 18 -2.617 0.576 0.576 160 3HD1 LEU 18 1HD1 LEU 18 -1.435 0.078 0.078 161 1HD2 LEU 18 1HD2 LEU 18 -2.176 3.804 3.804 162 2HD2 LEU 18 3HD2 LEU 18 -2.086 2.371 2.371 163 3HD2 LEU 18 2HD2 LEU 18 -3.255 2.439 2.439 164 H ARG 19 H ARG 19 1.502 4.297 4.297 165 HA ARG 19 HA ARG 19 3.395 3.238 3.238 166 1HB ARG 19 2HB ARG 19 3.036 5.795 5.795 167 2HB ARG 19 1HB ARG 19 4.473 5.510 5.510 168 1HG ARG 19 2HG ARG 19 2.885 4.996 4.996 169 2HG ARG 19 1HG ARG 19 1.597 5.652 5.652 170 1HD ARG 19 2HD ARG 19 2.173 7.683 7.683 171 2HD ARG 19 1HD ARG 19 3.614 7.582 7.582 172 HE ARG 19 HE ARG 19 3.887 6.097 6.097 173 1HH1 ARG 19 1HH2 ARG 19 4.240 9.217 9.217 174 2HH1 ARG 19 2HH2 ARG 19 5.405 9.766 9.766 175 1HH2 ARG 19 1HH1 ARG 19 5.395 6.851 6.851 176 2HH2 ARG 19 2HH1 ARG 19 6.053 8.444 8.444 177 H ASP 20 H ASP 20 3.087 3.711 3.711 178 HA ASP 20 HA ASP 20 5.916 3.004 3.004 179 1HB ASP 20 2HB ASP 20 3.510 3.901 3.901 180 2HB ASP 20 1HB ASP 20 4.774 3.048 3.048 181 H PHE 21 H PHE 21 3.377 1.183 1.183 182 HA PHE 21 HA PHE 21 3.614 -1.047 -1.047 183 1HB PHE 21 2HB PHE 21 1.467 -0.378 -0.378 184 2HB PHE 21 1HB PHE 21 2.169 -0.690 -0.690 185 HD1 PHE 21 1HD PHE 21 1.195 -2.270 -2.270 186 HD2 PHE 21 2HD PHE 21 2.354 -2.894 -2.894 187 HE1 PHE 21 1HE PHE 21 0.624 -4.666 -4.666 188 HE2 PHE 21 2HE PHE 21 1.779 -5.298 -5.298 189 1HZ PHE 21 HZ PHE 21 0.910 -6.186 -6.186 190 H ILE 22 H ILE 22 4.124 -0.509 -0.509 191 HA ILE 22 HA ILE 22 5.534 -2.900 -2.900 192 HB ILE 22 HB ILE 22 5.705 -0.136 -0.136 193 1HG1 ILE 22 2HG1 ILE 22 4.143 -2.604 -2.604 194 2HG1 ILE 22 1HG1 ILE 22 3.459 -1.210 -1.210 195 1HG2 ILE 22 1HG2 ILE 22 7.658 -1.620 -1.620 196 2HG2 ILE 22 3HG2 ILE 22 6.508 -2.783 -2.783 197 3HG2 ILE 22 2HG2 ILE 22 6.665 -1.186 -1.186 198 1HD1 ILE 22 1HD1 ILE 22 4.105 0.240 0.240 199 2HD1 ILE 22 3HD1 ILE 22 4.779 -1.158 -1.158 200 3HD1 ILE 22 2HD1 ILE 22 3.045 -1.066 -1.066 201 H GLU 23 H GLU 23 6.583 0.124 0.124 202 HA GLU 23 HA GLU 23 9.412 -0.275 -0.275 203 1HB GLU 23 2HB GLU 23 8.153 1.836 1.836 204 2HB GLU 23 1HB GLU 23 7.818 1.106 1.106 205 1HG GLU 23 2HG GLU 23 9.987 1.326 1.326 206 2HG GLU 23 1HG GLU 23 10.656 1.102 1.102 207 H LYS 24 H LYS 24 6.965 -1.177 -1.177 208 HA LYS 24 HA LYS 24 8.936 -2.748 -2.748 209 1HB LYS 24 2HB LYS 24 7.254 -1.239 -1.239 210 2HB LYS 24 1HB LYS 24 5.962 -2.210 -2.210 211 1HG LYS 24 2HG LYS 24 6.073 -3.634 -3.634 212 2HG LYS 24 1HG LYS 24 7.752 -3.999 -3.999 213 1HD LYS 24 2HD LYS 24 8.054 -3.149 -3.149 214 2HD LYS 24 1HD LYS 24 8.156 -1.646 -1.646 215 1HE LYS 24 2HE LYS 24 5.710 -1.284 -1.284 216 2HE LYS 24 1HE LYS 24 5.688 -2.735 -2.735 217 1HZ LYS 24 3HZ LYS 24 7.552 -1.721 -1.721 218 2HZ LYS 24 2HZ LYS 24 7.323 -0.285 -0.285 219 3HZ LYS 24 1HZ LYS 24 6.093 -0.869 -0.869 220 H PHE 25 H PHE 25 7.593 -3.363 -3.363 221 HA PHE 25 HA PHE 25 6.955 -6.204 -6.204 222 1HB PHE 25 2HB PHE 25 4.857 -5.110 -5.110 223 2HB PHE 25 1HB PHE 25 5.489 -4.092 -4.092 224 HD1 PHE 25 2HD PHE 25 5.202 -7.739 -7.739 225 HD2 PHE 25 1HD PHE 25 4.833 -4.610 -4.610 226 HE1 PHE 25 2HE PHE 25 4.473 -9.398 -9.398 227 HE2 PHE 25 1HE PHE 25 4.093 -6.285 -6.285 228 1HZ PHE 25 HZ PHE 25 3.911 -8.680 -8.680 229 H LYS 26 H LYS 26 6.920 -4.457 -4.457 230 HA LYS 26 HA LYS 26 8.156 -4.796 -4.796 231 1HB LYS 26 2HB LYS 26 9.804 -4.047 -4.047 232 2HB LYS 26 1HB LYS 26 10.660 -5.391 -5.391 233 1HG LYS 26 2HG LYS 26 10.411 -4.254 -4.254 234 2HG LYS 26 1HG LYS 26 9.685 -2.875 -2.875 235 1HD LYS 26 2HD LYS 26 11.926 -2.226 -2.226 236 2HD LYS 26 1HD LYS 26 11.854 -2.974 -2.974 237 1HE LYS 26 2HE LYS 26 12.510 -5.173 -5.173 238 2HE LYS 26 1HE LYS 26 13.027 -4.089 -4.089 239 1HZ LYS 26 2HZ LYS 26 14.253 -2.793 -2.793 240 2HZ LYS 26 1HZ LYS 26 13.891 -3.999 -3.999 241 3HZ LYS 26 3HZ LYS 26 14.856 -4.369 -4.369 242 H GLY 27 H GLY 27 6.871 -7.063 -7.063 243 1HA GLY 27 2HA GLY 27 6.744 -9.344 -9.344 244 2HA GLY 27 1HA GLY 27 8.411 -9.254 -9.254 245 H ARG 28 H ARG 28 7.365 -8.033 -8.033 246 HA ARG 28 HA ARG 28 8.112 -8.467 -8.467 247 1HB ARG 28 2HB ARG 28 6.520 -10.358 -10.358 248 2HB ARG 28 1HB ARG 28 7.950 -11.340 -11.340 249 1HG ARG 28 2HG ARG 28 8.721 -10.893 -10.893 250 2HG ARG 28 1HG ARG 28 7.204 -10.045 -10.045 251 1HD ARG 28 2HD ARG 28 5.928 -12.089 -12.089 252 2HD ARG 28 1HD ARG 28 7.431 -12.955 -12.955 253 HE ARG 28 HE ARG 28 7.475 -11.653 -11.653 254 1HH1 ARG 28 1HH2 ARG 28 6.586 -14.545 -14.545 255 2HH1 ARG 28 2HH2 ARG 28 6.679 -15.547 -15.547 256 1HH2 ARG 28 1HH1 ARG 28 7.581 -12.987 -12.987 257 2HH2 ARG 28 2HH1 ARG 28 7.235 -14.677 -14.677 Start of MODEL 18 1 1H GLN 1 1HT GLN 1 -11.960 5.019 5.019 2 2H GLN 1 3HT GLN 1 -13.583 5.497 5.497 3 3H GLN 1 2HT GLN 1 -12.618 5.418 5.418 4 HA GLN 1 HA GLN 1 -12.851 7.718 7.718 5 1HB GLN 1 2HB GLN 1 -12.645 6.405 6.405 6 2HB GLN 1 1HB GLN 1 -11.524 7.763 7.763 7 1HG GLN 1 2HG GLN 1 -13.705 8.916 8.916 8 2HG GLN 1 1HG GLN 1 -14.497 7.756 7.756 9 1HE2 GLN 1 2HE2 GLN 1 -13.536 9.428 9.428 10 2HE2 GLN 1 1HE2 GLN 1 -14.205 8.015 8.015 11 H GLN 2 H GLN 2 -10.139 6.104 6.104 12 HA GLN 2 HA GLN 2 -8.211 7.725 7.725 13 1HB GLN 2 2HB GLN 2 -8.389 6.399 6.399 14 2HB GLN 2 1HB GLN 2 -6.845 6.114 6.114 15 1HG GLN 2 2HG GLN 2 -6.525 8.129 8.129 16 2HG GLN 2 1HG GLN 2 -6.806 8.654 8.654 17 1HE2 GLN 2 2HE2 GLN 2 -9.301 10.794 10.794 18 2HE2 GLN 2 1HE2 GLN 2 -7.812 10.683 10.683 19 H TYR 3 H TYR 3 -7.761 4.381 4.381 20 HA TYR 3 HA TYR 3 -7.385 3.493 3.493 21 1HB TYR 3 2HB TYR 3 -5.484 3.577 3.577 22 2HB TYR 3 1HB TYR 3 -5.404 2.174 2.174 23 HD1 TYR 3 1HD TYR 3 -5.438 5.901 5.901 24 HD2 TYR 3 2HD TYR 3 -4.371 2.313 2.313 25 HE1 TYR 3 1HE TYR 3 -4.259 7.258 7.258 26 HE2 TYR 3 2HE TYR 3 -3.181 3.667 3.667 27 HH TYR 3 HH TYR 3 -2.074 5.992 5.992 28 H THR 4 H THR 4 -9.199 2.200 2.200 29 HA THR 4 HA THR 4 -9.647 0.243 0.243 30 HB THR 4 HB THR 4 -11.249 0.907 0.907 31 HG1 THR 4 1HG THR 4 -12.486 2.133 2.133 32 1HG2 THR 4 3HG2 THR 4 -11.990 -0.539 -0.539 33 2HG2 THR 4 2HG2 THR 4 -13.106 -0.138 -0.138 34 3HG2 THR 4 1HG2 THR 4 -11.794 -1.282 -1.282 35 H ALA 5 H ALA 5 -8.146 0.368 0.368 36 HA ALA 5 HA ALA 5 -8.699 -2.162 -2.162 37 1HB ALA 5 1HB ALA 5 -7.212 -0.011 -0.011 38 2HB ALA 5 3HB ALA 5 -5.925 -1.087 -1.087 39 3HB ALA 5 2HB ALA 5 -6.991 -1.579 -1.579 40 H LYS 6 H LYS 6 -6.795 -3.884 -3.884 41 HA LYS 6 HA LYS 6 -5.614 -4.329 -4.329 42 1HB LYS 6 2HB LYS 6 -6.438 -6.681 -6.681 43 2HB LYS 6 1HB LYS 6 -7.757 -5.513 -5.513 44 1HG LYS 6 2HG LYS 6 -7.011 -5.878 -5.878 45 2HG LYS 6 1HG LYS 6 -7.132 -7.482 -7.482 46 1HD LYS 6 2HD LYS 6 -9.344 -7.154 -7.154 47 2HD LYS 6 1HD LYS 6 -9.366 -6.461 -6.461 48 1HE LYS 6 2HE LYS 6 -9.456 -4.270 -4.270 49 2HE LYS 6 1HE LYS 6 -8.664 -4.685 -4.685 50 1HZ LYS 6 2HZ LYS 6 -10.609 -5.978 -5.978 51 2HZ LYS 6 1HZ LYS 6 -11.378 -5.565 -5.565 52 3HZ LYS 6 3HZ LYS 6 -11.046 -4.366 -4.366 53 H ILE 7 H ILE 7 -3.662 -3.630 -3.630 54 HA ILE 7 HA ILE 7 -2.593 -4.925 -4.925 55 HB ILE 7 HB ILE 7 -1.318 -3.704 -3.704 56 1HG1 ILE 7 2HG1 ILE 7 -1.495 -2.454 -2.454 57 2HG1 ILE 7 1HG1 ILE 7 -2.914 -2.444 -2.444 58 1HG2 ILE 7 3HG2 ILE 7 -0.072 -4.322 -4.322 59 2HG2 ILE 7 2HG2 ILE 7 0.701 -3.412 -3.412 60 3HG2 ILE 7 1HG2 ILE 7 0.325 -5.120 -5.120 61 1HD1 ILE 7 2HD1 ILE 7 -0.300 -1.628 -1.628 62 2HD1 ILE 7 1HD1 ILE 7 -1.100 -0.491 -0.491 63 3HD1 ILE 7 3HD1 ILE 7 -1.928 -1.058 -1.058 64 H LYS 8 H LYS 8 -1.064 -5.533 -5.533 65 HA LYS 8 HA LYS 8 -0.550 -8.296 -8.296 66 1HB LYS 8 2HB LYS 8 0.861 -6.373 -6.373 67 2HB LYS 8 1HB LYS 8 0.245 -7.299 -7.299 68 1HG LYS 8 2HG LYS 8 1.590 -8.612 -8.612 69 2HG LYS 8 1HG LYS 8 2.493 -8.064 -8.064 70 1HD LYS 8 2HD LYS 8 0.308 -9.507 -9.507 71 2HD LYS 8 1HD LYS 8 0.875 -10.459 -10.459 72 1HE LYS 8 2HE LYS 8 3.059 -10.687 -10.687 73 2HE LYS 8 1HE LYS 8 2.791 -9.375 -9.375 74 1HZ LYS 8 2HZ LYS 8 0.954 -10.713 -10.713 75 2HZ LYS 8 1HZ LYS 8 1.400 -12.000 -12.000 76 3HZ LYS 8 3HZ LYS 8 2.470 -11.456 -11.456 77 H GLY 9 H GLY 9 -2.631 -6.502 -6.502 78 1HA GLY 9 2HA GLY 9 -4.695 -8.070 -8.070 79 2HA GLY 9 1HA GLY 9 -3.480 -8.989 -8.989 80 H ARG 10 H ARG 10 -3.979 -5.467 -5.467 81 HA ARG 10 HA ARG 10 -4.784 -5.238 -5.238 82 1HB ARG 10 2HB ARG 10 -2.774 -3.572 -3.572 83 2HB ARG 10 1HB ARG 10 -2.471 -5.304 -5.304 84 1HG ARG 10 2HG ARG 10 -2.238 -4.309 -4.309 85 2HG ARG 10 1HG ARG 10 -1.077 -3.589 -3.589 86 1HD ARG 10 2HD ARG 10 -1.521 -6.581 -6.581 87 2HD ARG 10 1HD ARG 10 -0.346 -5.776 -5.776 88 HE ARG 10 HE ARG 10 0.211 -4.717 -4.717 89 1HH1 ARG 10 1HH2 ARG 10 -0.035 -7.970 -7.970 90 2HH1 ARG 10 2HH2 ARG 10 1.079 -8.609 -8.609 91 1HH2 ARG 10 1HH1 ARG 10 1.644 -5.587 -5.587 92 2HH2 ARG 10 2HH1 ARG 10 2.019 -7.278 -7.278 93 H THR 11 H THR 11 -6.633 -4.024 -4.024 94 HA THR 11 HA THR 11 -6.564 -1.876 -1.876 95 HB THR 11 HB THR 11 -8.630 -2.923 -2.923 96 HG1 THR 11 1HG THR 11 -9.762 -1.053 -1.053 97 1HG2 THR 11 2HG2 THR 11 -7.397 -2.757 -2.757 98 2HG2 THR 11 1HG2 THR 11 -8.577 -1.451 -1.451 99 3HG2 THR 11 3HG2 THR 11 -9.111 -3.096 -3.096 100 H PHE 12 H PHE 12 -5.613 0.080 0.080 101 HA PHE 12 HA PHE 12 -4.248 0.768 0.768 102 1HB PHE 12 2HB PHE 12 -4.122 1.995 1.995 103 2HB PHE 12 1HB PHE 12 -2.965 2.237 2.237 104 HD1 PHE 12 2HD PHE 12 -4.268 -0.162 -0.162 105 HD2 PHE 12 1HD PHE 12 -1.406 0.459 0.459 106 HE1 PHE 12 2HE PHE 12 -3.016 -2.169 -2.169 107 HE2 PHE 12 1HE PHE 12 -0.173 -1.543 -1.543 108 1HZ PHE 12 HZ PHE 12 -0.967 -2.866 -2.866 109 H ARG 13 H ARG 13 -4.867 2.438 2.438 110 HA ARG 13 HA ARG 13 -7.380 3.809 3.809 111 1HB ARG 13 2HB ARG 13 -6.037 3.149 3.149 112 2HB ARG 13 1HB ARG 13 -5.157 4.652 4.652 113 1HG ARG 13 2HG ARG 13 -8.157 4.691 4.691 114 2HG ARG 13 1HG ARG 13 -7.311 4.648 4.648 115 1HD ARG 13 2HD ARG 13 -5.913 6.598 6.598 116 2HD ARG 13 1HD ARG 13 -7.598 6.875 6.875 117 HE ARG 13 HE ARG 13 -8.112 7.433 7.433 118 1HH1 ARG 13 1HH2 ARG 13 -4.984 5.873 5.873 119 2HH1 ARG 13 2HH2 ARG 13 -4.613 6.214 6.214 120 1HH2 ARG 13 1HH1 ARG 13 -7.589 7.852 7.852 121 2HH2 ARG 13 2HH1 ARG 13 -6.071 7.321 7.321 122 H ASN 14 H ASN 14 -4.241 4.469 4.469 123 HA ASN 14 HA ASN 14 -5.107 6.895 6.895 124 1HB ASN 14 2HB ASN 14 -3.270 8.277 8.277 125 2HB ASN 14 1HB ASN 14 -4.851 8.069 8.069 126 1HD2 ASN 14 2HD2 ASN 14 -2.223 5.406 5.406 127 2HD2 ASN 14 1HD2 ASN 14 -2.578 5.339 5.339 128 H GLU 15 H GLU 15 -3.306 7.883 7.883 129 HA GLU 15 HA GLU 15 -1.823 6.004 6.004 130 1HB GLU 15 2HB GLU 15 -2.382 8.664 8.664 131 2HB GLU 15 1HB GLU 15 -0.662 8.702 8.702 132 1HG GLU 15 2HG GLU 15 -0.146 7.324 7.324 133 2HG GLU 15 1HG GLU 15 -1.864 7.095 7.095 134 H LYS 16 H LYS 16 -0.757 7.992 7.992 135 HA LYS 16 HA LYS 16 1.972 7.487 7.487 136 1HB LYS 16 2HB LYS 16 0.557 8.907 8.907 137 2HB LYS 16 1HB LYS 16 0.030 7.438 7.438 138 1HG LYS 16 2HG LYS 16 2.500 6.931 6.931 139 2HG LYS 16 1HG LYS 16 2.828 8.581 8.581 140 1HD LYS 16 2HD LYS 16 1.028 9.260 9.260 141 2HD LYS 16 1HD LYS 16 1.306 7.653 7.653 142 1HE LYS 16 2HE LYS 16 3.397 8.200 8.200 143 2HE LYS 16 1HE LYS 16 3.746 9.240 9.240 144 1HZ LYS 16 2HZ LYS 16 1.723 9.915 9.915 145 2HZ LYS 16 1HZ LYS 16 3.332 10.457 10.457 146 3HZ LYS 16 3HZ LYS 16 2.340 10.927 10.927 147 H GLU 17 H GLU 17 -0.582 5.343 5.343 148 HA GLU 17 HA GLU 17 1.252 3.320 3.320 149 1HB GLU 17 2HB GLU 17 -1.672 3.607 3.607 150 2HB GLU 17 1HB GLU 17 -1.046 1.967 1.967 151 1HG GLU 17 2HG GLU 17 -0.034 2.535 2.535 152 2HG GLU 17 1HG GLU 17 -0.731 4.151 4.151 153 H LEU 18 H LEU 18 -0.533 3.805 3.805 154 HA LEU 18 HA LEU 18 0.204 1.396 1.396 155 1HB LEU 18 2HB LEU 18 -1.386 3.444 3.444 156 2HB LEU 18 1HB LEU 18 0.050 4.075 4.075 157 HG LEU 18 HG LEU 18 0.084 1.565 1.565 158 1HD1 LEU 18 2HD1 LEU 18 -2.690 2.106 2.106 159 2HD1 LEU 18 1HD1 LEU 18 -2.504 1.322 1.322 160 3HD1 LEU 18 3HD1 LEU 18 -1.822 0.578 0.578 161 1HD2 LEU 18 1HD2 LEU 18 -1.222 4.098 4.098 162 2HD2 LEU 18 3HD2 LEU 18 0.134 3.224 3.224 163 3HD2 LEU 18 2HD2 LEU 18 -1.514 2.642 2.642 164 H ARG 19 H ARG 19 1.961 4.323 4.323 165 HA ARG 19 HA ARG 19 4.253 3.631 3.631 166 1HB ARG 19 2HB ARG 19 3.359 5.932 5.932 167 2HB ARG 19 1HB ARG 19 3.613 5.966 5.966 168 1HG ARG 19 2HG ARG 19 5.610 6.920 6.920 169 2HG ARG 19 1HG ARG 19 6.107 5.255 5.255 170 1HD ARG 19 2HD ARG 19 5.437 5.493 5.493 171 2HD ARG 19 1HD ARG 19 5.022 7.191 7.191 172 HE ARG 19 HE ARG 19 7.710 6.465 6.465 173 1HH1 ARG 19 1HH2 ARG 19 5.787 7.595 7.595 174 2HH1 ARG 19 2HH2 ARG 19 7.133 8.364 8.364 175 1HH2 ARG 19 1HH1 ARG 19 9.419 7.472 7.472 176 2HH2 ARG 19 2HH1 ARG 19 9.169 8.294 8.294 177 H ASP 20 H ASP 20 3.216 3.476 3.476 178 HA ASP 20 HA ASP 20 5.983 3.032 3.032 179 1HB ASP 20 2HB ASP 20 3.265 3.558 3.558 180 2HB ASP 20 1HB ASP 20 4.459 2.771 2.771 181 H PHE 21 H PHE 21 3.258 1.150 1.150 182 HA PHE 21 HA PHE 21 3.888 -1.224 -1.224 183 1HB PHE 21 2HB PHE 21 1.614 -1.009 -1.009 184 2HB PHE 21 1HB PHE 21 2.052 -0.510 -0.510 185 HD1 PHE 21 1HD PHE 21 3.407 -3.390 -3.390 186 HD2 PHE 21 2HD PHE 21 0.985 -2.120 -2.120 187 HE1 PHE 21 1HE PHE 21 3.307 -5.715 -5.715 188 HE2 PHE 21 2HE PHE 21 0.875 -4.468 -4.468 189 1HZ PHE 21 HZ PHE 21 2.036 -6.269 -6.269 190 H ILE 22 H ILE 22 4.324 -0.180 -0.180 191 HA ILE 22 HA ILE 22 5.710 -2.507 -2.507 192 HB ILE 22 HB ILE 22 5.928 0.350 0.350 193 1HG1 ILE 22 2HG1 ILE 22 3.603 -0.456 -0.456 194 2HG1 ILE 22 1HG1 ILE 22 4.203 -0.328 -0.328 195 1HG2 ILE 22 1HG2 ILE 22 7.559 -1.695 -1.695 196 2HG2 ILE 22 3HG2 ILE 22 6.244 -1.907 -1.907 197 3HG2 ILE 22 2HG2 ILE 22 7.110 -0.375 -0.375 198 1HD1 ILE 22 3HD1 ILE 22 4.768 -2.788 -2.788 199 2HD1 ILE 22 2HD1 ILE 22 3.936 -2.854 -2.854 200 3HD1 ILE 22 1HD1 ILE 22 3.041 -2.438 -2.438 201 H GLU 23 H GLU 23 6.741 0.359 0.359 202 HA GLU 23 HA GLU 23 9.573 0.097 0.097 203 1HB GLU 23 2HB GLU 23 8.386 2.102 2.102 204 2HB GLU 23 1HB GLU 23 7.896 1.189 1.189 205 1HG GLU 23 2HG GLU 23 10.591 0.761 0.761 206 2HG GLU 23 1HG GLU 23 10.522 2.380 2.380 207 H LYS 24 H LYS 24 7.268 -1.113 -1.113 208 HA LYS 24 HA LYS 24 9.336 -2.746 -2.746 209 1HB LYS 24 2HB LYS 24 7.602 -1.479 -1.479 210 2HB LYS 24 1HB LYS 24 6.342 -2.395 -2.395 211 1HG LYS 24 2HG LYS 24 8.346 -4.137 -4.137 212 2HG LYS 24 1HG LYS 24 7.552 -3.090 -3.090 213 1HD LYS 24 2HD LYS 24 5.735 -4.321 -4.321 214 2HD LYS 24 1HD LYS 24 6.514 -5.461 -5.461 215 1HE LYS 24 2HE LYS 24 4.536 -4.812 -4.812 216 2HE LYS 24 1HE LYS 24 5.797 -3.794 -3.794 217 1HZ LYS 24 2HZ LYS 24 4.188 -2.993 -2.993 218 2HZ LYS 24 1HZ LYS 24 3.799 -2.542 -2.542 219 3HZ LYS 24 3HZ LYS 24 5.255 -2.021 -2.021 220 H PHE 25 H PHE 25 7.804 -3.131 -3.131 221 HA PHE 25 HA PHE 25 6.847 -5.920 -5.920 222 1HB PHE 25 2HB PHE 25 5.506 -4.301 -4.301 223 2HB PHE 25 1HB PHE 25 6.893 -3.825 -3.825 224 HD1 PHE 25 1HD PHE 25 5.940 -7.329 -7.329 225 HD2 PHE 25 2HD PHE 25 6.065 -4.218 -4.218 226 HE1 PHE 25 1HE PHE 25 5.321 -8.976 -8.976 227 HE2 PHE 25 2HE PHE 25 5.451 -5.870 -5.870 228 1HZ PHE 25 HZ PHE 25 5.079 -8.249 -8.249 229 H LYS 26 H LYS 26 9.819 -4.487 -4.487 230 HA LYS 26 HA LYS 26 11.887 -5.300 -5.300 231 1HB LYS 26 2HB LYS 26 10.626 -7.456 -7.456 232 2HB LYS 26 1HB LYS 26 10.617 -7.916 -7.916 233 1HG LYS 26 2HG LYS 26 12.937 -8.030 -8.030 234 2HG LYS 26 1HG LYS 26 13.165 -6.903 -6.903 235 1HD LYS 26 2HD LYS 26 12.906 -8.533 -8.533 236 2HD LYS 26 1HD LYS 26 11.788 -9.475 -9.475 237 1HE LYS 26 2HE LYS 26 13.866 -10.724 -10.724 238 2HE LYS 26 1HE LYS 26 13.776 -10.036 -10.036 239 1HZ LYS 26 2HZ LYS 26 15.031 -8.111 -8.111 240 2HZ LYS 26 1HZ LYS 26 15.182 -8.838 -8.838 241 3HZ LYS 26 3HZ LYS 26 15.922 -9.547 -9.547 242 H GLY 27 H GLY 27 9.907 -4.007 -4.007 243 1HA GLY 27 2HA GLY 27 11.103 -4.611 -4.611 244 2HA GLY 27 1HA GLY 27 9.391 -5.024 -5.024 245 H ARG 28 H ARG 28 11.148 -2.324 -2.324 246 HA ARG 28 HA ARG 28 9.160 -0.361 -0.361 247 1HB ARG 28 2HB ARG 28 11.162 -0.207 -0.207 248 2HB ARG 28 1HB ARG 28 12.184 -0.062 -0.062 249 1HG ARG 28 2HG ARG 28 10.884 1.988 1.988 250 2HG ARG 28 1HG ARG 28 10.034 1.878 1.878 251 1HD ARG 28 2HD ARG 28 12.159 2.098 2.098 252 2HD ARG 28 1HD ARG 28 13.045 2.154 2.154 253 HE ARG 28 HE ARG 28 11.468 4.328 4.328 254 1HH1 ARG 28 1HH2 ARG 28 12.614 2.875 2.875 255 2HH1 ARG 28 2HH2 ARG 28 12.518 4.358 4.358 256 1HH2 ARG 28 1HH1 ARG 28 11.358 6.226 6.226 257 2HH2 ARG 28 2HH1 ARG 28 11.816 6.237 6.237 Start of MODEL 19 1 1H GLN 1 1HT GLN 1 -15.344 2.739 2.739 2 2H GLN 1 3HT GLN 1 -15.483 1.054 1.054 3 3H GLN 1 2HT GLN 1 -14.225 1.864 1.864 4 HA GLN 1 HA GLN 1 -13.380 0.766 0.766 5 1HB GLN 1 2HB GLN 1 -15.800 1.093 1.093 6 2HB GLN 1 1HB GLN 1 -15.162 2.625 2.625 7 1HG GLN 1 2HG GLN 1 -13.386 1.469 1.469 8 2HG GLN 1 1HG GLN 1 -13.898 -0.080 -0.080 9 1HE2 GLN 1 2HE2 GLN 1 -15.860 -0.492 -0.492 10 2HE2 GLN 1 1HE2 GLN 1 -14.574 -1.080 -1.080 11 H GLN 2 H GLN 2 -11.420 1.792 1.792 12 HA GLN 2 HA GLN 2 -11.247 4.753 4.753 13 1HB GLN 2 2HB GLN 2 -9.405 2.562 2.562 14 2HB GLN 2 1HB GLN 2 -8.913 4.252 4.252 15 1HG GLN 2 2HG GLN 2 -9.708 4.258 4.258 16 2HG GLN 2 1HG GLN 2 -11.220 4.597 4.597 17 1HE2 GLN 2 2HE2 GLN 2 -12.442 1.820 1.820 18 2HE2 GLN 2 1HE2 GLN 2 -12.417 3.514 3.514 19 H TYR 3 H TYR 3 -8.811 2.307 2.307 20 HA TYR 3 HA TYR 3 -8.670 3.581 3.581 21 1HB TYR 3 2HB TYR 3 -6.646 2.507 2.507 22 2HB TYR 3 1HB TYR 3 -6.259 2.575 2.575 23 HD1 TYR 3 1HD TYR 3 -7.897 4.738 4.738 24 HD2 TYR 3 2HD TYR 3 -5.208 4.514 4.514 25 HE1 TYR 3 1HE TYR 3 -7.485 7.172 7.172 26 HE2 TYR 3 2HE TYR 3 -4.780 6.943 6.943 27 HH TYR 3 HH TYR 3 -6.256 9.000 9.000 28 H THR 4 H THR 4 -9.310 2.270 2.270 29 HA THR 4 HA THR 4 -9.896 -0.538 -0.538 30 HB THR 4 HB THR 4 -9.545 0.920 0.920 31 HG1 THR 4 1HG THR 4 -11.645 1.098 1.098 32 1HG2 THR 4 3HG2 THR 4 -10.896 -1.523 -1.523 33 2HG2 THR 4 2HG2 THR 4 -11.868 -0.515 -0.515 34 3HG2 THR 4 1HG2 THR 4 -10.304 -1.123 -1.123 35 H ALA 5 H ALA 5 -6.952 1.063 1.063 36 HA ALA 5 HA ALA 5 -5.593 -0.606 -0.606 37 1HB ALA 5 2HB ALA 5 -5.051 1.608 1.608 38 2HB ALA 5 1HB ALA 5 -4.069 0.388 0.388 39 3HB ALA 5 3HB ALA 5 -3.830 0.711 0.711 40 H LYS 6 H LYS 6 -6.305 -2.811 -2.811 41 HA LYS 6 HA LYS 6 -5.445 -3.932 -3.932 42 1HB LYS 6 2HB LYS 6 -6.682 -5.917 -5.917 43 2HB LYS 6 1HB LYS 6 -7.665 -4.460 -4.460 44 1HG LYS 6 2HG LYS 6 -6.213 -4.636 -4.636 45 2HG LYS 6 1HG LYS 6 -6.822 -6.257 -6.257 46 1HD LYS 6 2HD LYS 6 -9.047 -5.590 -5.590 47 2HD LYS 6 1HD LYS 6 -8.671 -3.920 -3.920 48 1HE LYS 6 2HE LYS 6 -7.486 -4.886 -4.886 49 2HE LYS 6 1HE LYS 6 -9.248 -4.677 -4.677 50 1HZ LYS 6 2HZ LYS 6 -8.852 -2.486 -2.486 51 2HZ LYS 6 1HZ LYS 6 -7.193 -2.679 -2.679 52 3HZ LYS 6 3HZ LYS 6 -8.293 -2.572 -2.572 53 H ILE 7 H ILE 7 -3.164 -3.228 -3.228 54 HA ILE 7 HA ILE 7 -1.888 -4.634 -4.634 55 HB ILE 7 HB ILE 7 -0.842 -2.793 -2.793 56 1HG1 ILE 7 2HG1 ILE 7 0.815 -5.130 -5.130 57 2HG1 ILE 7 1HG1 ILE 7 0.711 -4.625 -4.625 58 1HG2 ILE 7 1HG2 ILE 7 -1.709 -3.996 -3.996 59 2HG2 ILE 7 3HG2 ILE 7 -0.003 -3.562 -3.562 60 3HG2 ILE 7 2HG2 ILE 7 -1.201 -2.337 -2.337 61 1HD1 ILE 7 2HD1 ILE 7 1.413 -2.649 -2.649 62 2HD1 ILE 7 1HD1 ILE 7 2.652 -3.679 -3.679 63 3HD1 ILE 7 3HD1 ILE 7 1.745 -2.554 -2.554 64 H LYS 8 H LYS 8 -0.649 -5.648 -5.648 65 HA LYS 8 HA LYS 8 -0.305 -8.345 -8.345 66 1HB LYS 8 2HB LYS 8 0.545 -6.737 -6.737 67 2HB LYS 8 1HB LYS 8 -0.622 -7.725 -7.725 68 1HG LYS 8 2HG LYS 8 1.288 -9.113 -9.113 69 2HG LYS 8 1HG LYS 8 1.915 -8.506 -8.506 70 1HD LYS 8 2HD LYS 8 -0.010 -9.691 -9.691 71 2HD LYS 8 1HD LYS 8 -0.371 -10.451 -10.451 72 1HE LYS 8 2HE LYS 8 2.234 -11.047 -11.047 73 2HE LYS 8 1HE LYS 8 1.942 -10.914 -10.914 74 1HZ LYS 8 3HZ LYS 8 0.235 -12.471 -12.471 75 2HZ LYS 8 2HZ LYS 8 1.450 -13.154 -13.154 76 3HZ LYS 8 1HZ LYS 8 0.101 -12.413 -12.413 77 H GLY 9 H GLY 9 -3.060 -6.645 -6.645 78 1HA GLY 9 2HA GLY 9 -5.214 -7.965 -7.965 79 2HA GLY 9 1HA GLY 9 -4.483 -9.229 -9.229 80 H ARG 10 H ARG 10 -4.511 -5.694 -5.694 81 HA ARG 10 HA ARG 10 -6.266 -6.059 -6.059 82 1HB ARG 10 2HB ARG 10 -4.537 -4.588 -4.588 83 2HB ARG 10 1HB ARG 10 -4.197 -6.306 -6.306 84 1HG ARG 10 2HG ARG 10 -3.025 -5.140 -5.140 85 2HG ARG 10 1HG ARG 10 -2.703 -3.987 -3.987 86 1HD ARG 10 2HD ARG 10 -0.905 -5.690 -5.690 87 2HD ARG 10 1HD ARG 10 -1.771 -5.811 -5.811 88 HE ARG 10 HE ARG 10 -2.918 -7.459 -7.459 89 1HH1 ARG 10 1HH2 ARG 10 -0.577 -7.321 -7.321 90 2HH1 ARG 10 2HH2 ARG 10 -0.554 -9.037 -9.037 91 1HH2 ARG 10 1HH1 ARG 10 -2.854 -9.675 -9.675 92 2HH2 ARG 10 2HH1 ARG 10 -1.825 -10.356 -10.356 93 H THR 11 H THR 11 -7.293 -4.153 -4.153 94 HA THR 11 HA THR 11 -7.515 -2.011 -2.011 95 HB THR 11 HB THR 11 -8.756 -2.271 -2.271 96 HG1 THR 11 1HG THR 11 -9.620 -3.989 -3.989 97 1HG2 THR 11 3HG2 THR 11 -8.851 -0.129 -0.129 98 2HG2 THR 11 2HG2 THR 11 -10.085 -1.068 -1.068 99 3HG2 THR 11 1HG2 THR 11 -10.286 -0.674 -0.674 100 H PHE 12 H PHE 12 -6.638 0.090 0.090 101 HA PHE 12 HA PHE 12 -4.744 0.315 0.315 102 1HB PHE 12 2HB PHE 12 -4.908 1.427 1.427 103 2HB PHE 12 1HB PHE 12 -3.809 2.122 2.122 104 HD1 PHE 12 1HD PHE 12 -4.856 -1.311 -1.311 105 HD2 PHE 12 2HD PHE 12 -1.656 1.283 1.283 106 HE1 PHE 12 1HE PHE 12 -3.237 -3.110 -3.110 107 HE2 PHE 12 2HE PHE 12 -0.040 -0.540 -0.540 108 1HZ PHE 12 HZ PHE 12 -0.826 -2.737 -2.737 109 H ARG 13 H ARG 13 -4.458 2.503 2.503 110 HA ARG 13 HA ARG 13 -7.067 3.829 3.829 111 1HB ARG 13 2HB ARG 13 -4.301 4.045 4.045 112 2HB ARG 13 1HB ARG 13 -5.681 4.996 4.996 113 1HG ARG 13 2HG ARG 13 -6.922 2.839 2.839 114 2HG ARG 13 1HG ARG 13 -5.425 1.977 1.977 115 1HD ARG 13 2HD ARG 13 -5.129 2.163 2.163 116 2HD ARG 13 1HD ARG 13 -4.514 3.769 3.769 117 HE ARG 13 HE ARG 13 -6.495 4.715 4.715 118 1HH1 ARG 13 1HH2 ARG 13 -6.931 1.286 1.286 119 2HH1 ARG 13 2HH2 ARG 13 -8.496 1.268 1.268 120 1HH2 ARG 13 1HH1 ARG 13 -8.523 4.645 4.645 121 2HH2 ARG 13 2HH1 ARG 13 -9.389 3.149 3.149 122 H ASN 14 H ASN 14 -3.757 4.695 4.695 123 HA ASN 14 HA ASN 14 -4.926 7.026 7.026 124 1HB ASN 14 2HB ASN 14 -3.119 8.435 8.435 125 2HB ASN 14 1HB ASN 14 -4.094 7.744 7.744 126 1HD2 ASN 14 2HD2 ASN 14 -1.391 5.966 5.966 127 2HD2 ASN 14 1HD2 ASN 14 -3.020 6.422 6.422 128 H GLU 15 H GLU 15 -3.515 7.835 7.835 129 HA GLU 15 HA GLU 15 -2.340 5.837 5.837 130 1HB GLU 15 2HB GLU 15 -3.229 8.185 8.185 131 2HB GLU 15 1HB GLU 15 -1.649 8.773 8.773 132 1HG GLU 15 2HG GLU 15 -0.640 7.112 7.112 133 2HG GLU 15 1HG GLU 15 -2.270 6.934 6.934 134 H LYS 16 H LYS 16 -0.875 8.062 8.062 135 HA LYS 16 HA LYS 16 1.857 7.721 7.721 136 1HB LYS 16 2HB LYS 16 0.433 9.059 9.059 137 2HB LYS 16 1HB LYS 16 0.917 7.705 7.705 138 1HG LYS 16 2HG LYS 16 3.243 8.143 8.143 139 2HG LYS 16 1HG LYS 16 2.888 9.294 9.294 140 1HD LYS 16 2HD LYS 16 1.966 9.684 9.684 141 2HD LYS 16 1HD LYS 16 3.485 10.337 10.337 142 1HE LYS 16 2HE LYS 16 1.953 11.312 11.312 143 2HE LYS 16 1HE LYS 16 0.670 11.114 11.114 144 1HZ LYS 16 1HZ LYS 16 2.144 12.247 12.247 145 2HZ LYS 16 3HZ LYS 16 3.239 12.566 12.566 146 3HZ LYS 16 2HZ LYS 16 1.684 13.250 13.250 147 H GLU 17 H GLU 17 -0.286 5.680 5.680 148 HA GLU 17 HA GLU 17 1.690 3.773 3.773 149 1HB GLU 17 2HB GLU 17 -0.969 4.270 4.270 150 2HB GLU 17 1HB GLU 17 -1.068 2.822 2.822 151 1HG GLU 17 2HG GLU 17 0.863 2.948 2.948 152 2HG GLU 17 1HG GLU 17 -0.830 2.526 2.526 153 H LEU 18 H LEU 18 -0.426 3.972 3.972 154 HA LEU 18 HA LEU 18 0.205 1.460 1.460 155 1HB LEU 18 2HB LEU 18 -0.937 4.039 4.039 156 2HB LEU 18 1HB LEU 18 0.071 3.444 3.444 157 HG LEU 18 HG LEU 18 -2.129 2.632 2.632 158 1HD1 LEU 18 1HD1 LEU 18 -0.132 0.942 0.942 159 2HD1 LEU 18 3HD1 LEU 18 -0.917 0.229 0.229 160 3HD1 LEU 18 2HD1 LEU 18 -1.777 0.321 0.321 161 1HD2 LEU 18 2HD2 LEU 18 -2.124 2.251 2.251 162 2HD2 LEU 18 1HD2 LEU 18 -3.428 2.770 2.770 163 3HD2 LEU 18 3HD2 LEU 18 -3.024 1.057 1.057 164 H ARG 19 H ARG 19 1.862 4.555 4.555 165 HA ARG 19 HA ARG 19 4.069 3.762 3.762 166 1HB ARG 19 2HB ARG 19 3.283 6.084 6.084 167 2HB ARG 19 1HB ARG 19 4.959 5.956 5.956 168 1HG ARG 19 2HG ARG 19 3.969 5.588 5.588 169 2HG ARG 19 1HG ARG 19 2.468 6.215 6.215 170 1HD ARG 19 2HD ARG 19 3.778 8.045 8.045 171 2HD ARG 19 1HD ARG 19 3.693 8.272 8.272 172 HE ARG 19 HE ARG 19 6.006 7.826 7.826 173 1HH1 ARG 19 1HH2 ARG 19 4.717 6.674 6.674 174 2HH1 ARG 19 2HH2 ARG 19 6.275 6.242 6.242 175 1HH2 ARG 19 1HH1 ARG 19 8.002 7.250 7.250 176 2HH2 ARG 19 2HH1 ARG 19 8.116 6.560 6.560 177 H ASP 20 H ASP 20 3.426 3.813 3.813 178 HA ASP 20 HA ASP 20 6.226 2.989 2.989 179 1HB ASP 20 2HB ASP 20 4.510 4.631 4.631 180 2HB ASP 20 1HB ASP 20 4.090 3.118 3.118 181 H PHE 21 H PHE 21 3.904 1.303 1.303 182 HA PHE 21 HA PHE 21 3.748 -0.962 -0.962 183 1HB PHE 21 2HB PHE 21 1.799 -0.133 -0.133 184 2HB PHE 21 1HB PHE 21 2.665 -0.584 -0.584 185 HD1 PHE 21 2HD PHE 21 0.981 -1.862 -1.862 186 HD2 PHE 21 1HD PHE 21 3.020 -2.902 -2.902 187 HE1 PHE 21 2HE PHE 21 0.261 -4.209 -4.209 188 HE2 PHE 21 1HE PHE 21 2.295 -5.257 -5.257 189 1HZ PHE 21 HZ PHE 21 0.915 -5.910 -5.910 190 H ILE 22 H ILE 22 4.678 -0.444 -0.444 191 HA ILE 22 HA ILE 22 6.073 -2.922 -2.922 192 HB ILE 22 HB ILE 22 6.423 -0.315 -0.315 193 1HG1 ILE 22 2HG1 ILE 22 4.691 -2.733 -2.733 194 2HG1 ILE 22 1HG1 ILE 22 4.093 -1.190 -1.190 195 1HG2 ILE 22 2HG2 ILE 22 8.078 -2.479 -2.479 196 2HG2 ILE 22 1HG2 ILE 22 6.877 -2.908 -2.908 197 3HG2 ILE 22 3HG2 ILE 22 7.773 -1.396 -1.396 198 1HD1 ILE 22 2HD1 ILE 22 5.216 -0.135 -0.135 199 2HD1 ILE 22 1HD1 ILE 22 5.352 -1.779 -1.779 200 3HD1 ILE 22 3HD1 ILE 22 3.763 -1.091 -1.091 201 H GLU 23 H GLU 23 6.993 0.249 0.249 202 HA GLU 23 HA GLU 23 9.834 -0.143 -0.143 203 1HB GLU 23 2HB GLU 23 7.864 1.540 1.540 204 2HB GLU 23 1HB GLU 23 9.600 1.631 1.631 205 1HG GLU 23 2HG GLU 23 9.568 1.835 1.835 206 2HG GLU 23 1HG GLU 23 8.029 2.600 2.600 207 H LYS 24 H LYS 24 7.202 -0.880 -0.880 208 HA LYS 24 HA LYS 24 9.070 -2.205 -2.205 209 1HB LYS 24 2HB LYS 24 6.091 -1.595 -1.595 210 2HB LYS 24 1HB LYS 24 6.985 -2.296 -2.296 211 1HG LYS 24 2HG LYS 24 7.769 0.335 0.335 212 2HG LYS 24 1HG LYS 24 6.641 0.235 0.235 213 1HD LYS 24 2HD LYS 24 8.308 -0.801 -0.801 214 2HD LYS 24 1HD LYS 24 9.423 -0.964 -0.964 215 1HE LYS 24 2HE LYS 24 10.098 1.217 1.217 216 2HE LYS 24 1HE LYS 24 8.460 1.798 1.798 217 1HZ LYS 24 1HZ LYS 24 10.107 0.219 0.219 218 2HZ LYS 24 3HZ LYS 24 10.035 1.914 1.914 219 3HZ LYS 24 2HZ LYS 24 8.633 1.002 1.002 220 H PHE 25 H PHE 25 7.908 -3.148 -3.148 221 HA PHE 25 HA PHE 25 6.646 -5.724 -5.724 222 1HB PHE 25 2HB PHE 25 5.632 -4.340 -4.340 223 2HB PHE 25 1HB PHE 25 7.170 -4.170 -4.170 224 HD1 PHE 25 2HD PHE 25 5.840 -7.365 -7.365 225 HD2 PHE 25 1HD PHE 25 6.539 -4.940 -4.940 226 HE1 PHE 25 2HE PHE 25 5.301 -9.303 -9.303 227 HE2 PHE 25 1HE PHE 25 5.999 -6.888 -6.888 228 1HZ PHE 25 HZ PHE 25 5.379 -9.067 -9.067 229 H LYS 26 H LYS 26 9.778 -4.613 -4.613 230 HA LYS 26 HA LYS 26 11.848 -5.699 -5.699 231 1HB LYS 26 2HB LYS 26 10.366 -7.448 -7.448 232 2HB LYS 26 1HB LYS 26 10.380 -8.321 -8.321 233 1HG LYS 26 2HG LYS 26 12.255 -9.150 -9.150 234 2HG LYS 26 1HG LYS 26 12.924 -8.035 -8.035 235 1HD LYS 26 2HD LYS 26 13.120 -6.281 -6.281 236 2HD LYS 26 1HD LYS 26 12.247 -7.244 -7.244 237 1HE LYS 26 2HE LYS 26 14.162 -9.003 -9.003 238 2HE LYS 26 1HE LYS 26 15.058 -7.596 -7.596 239 1HZ LYS 26 3HZ LYS 26 14.494 -6.405 -6.405 240 2HZ LYS 26 2HZ LYS 26 13.661 -7.765 -7.765 241 3HZ LYS 26 1HZ LYS 26 15.345 -7.828 -7.828 242 H GLY 27 H GLY 27 10.171 -4.795 -4.795 243 1HA GLY 27 2HA GLY 27 11.603 -6.104 -6.104 244 2HA GLY 27 1HA GLY 27 9.859 -6.360 -6.360 245 H ARG 28 H ARG 28 11.551 -3.470 -3.470 246 HA ARG 28 HA ARG 28 9.852 -1.583 -1.583 247 1HB ARG 28 2HB ARG 28 11.768 -0.034 -0.034 248 2HB ARG 28 1HB ARG 28 11.483 -1.096 -1.096 249 1HG ARG 28 2HG ARG 28 13.245 -2.560 -2.560 250 2HG ARG 28 1HG ARG 28 13.829 -0.904 -0.904 251 1HD ARG 28 2HD ARG 28 13.248 -2.243 -2.243 252 2HD ARG 28 1HD ARG 28 14.865 -2.085 -2.085 253 HE ARG 28 HE ARG 28 13.457 0.457 0.457 254 1HH1 ARG 28 1HH2 ARG 28 15.357 -1.769 -1.769 255 2HH1 ARG 28 2HH2 ARG 28 15.921 -0.527 -0.527 256 1HH2 ARG 28 1HH1 ARG 28 14.210 2.028 2.028 257 2HH2 ARG 28 2HH1 ARG 28 15.281 1.602 1.602 Start of MODEL 20 1 1H GLN 1 1HT GLN 1 -13.387 3.405 3.405 2 2H GLN 1 3HT GLN 1 -15.055 3.512 3.512 3 3H GLN 1 2HT GLN 1 -13.963 4.273 4.273 4 HA GLN 1 HA GLN 1 -15.016 5.892 5.892 5 1HB GLN 1 2HB GLN 1 -14.903 3.773 3.773 6 2HB GLN 1 1HB GLN 1 -13.563 4.753 4.753 7 1HG GLN 1 2HG GLN 1 -15.236 5.786 5.786 8 2HG GLN 1 1HG GLN 1 -15.415 6.691 6.691 9 1HE2 GLN 1 2HE2 GLN 1 -18.791 5.657 5.657 10 2HE2 GLN 1 1HE2 GLN 1 -17.701 6.957 6.957 11 H GLN 2 H GLN 2 -11.852 4.359 4.359 12 HA GLN 2 HA GLN 2 -10.558 7.023 7.023 13 1HB GLN 2 2HB GLN 2 -10.406 5.038 5.038 14 2HB GLN 2 1HB GLN 2 -8.843 5.641 5.641 15 1HG GLN 2 2HG GLN 2 -9.544 7.155 7.155 16 2HG GLN 2 1HG GLN 2 -9.846 7.989 7.989 17 1HE2 GLN 2 2HE2 GLN 2 -13.223 8.437 8.437 18 2HE2 GLN 2 1HE2 GLN 2 -11.818 9.064 9.064 19 H TYR 3 H TYR 3 -8.843 3.949 3.949 20 HA TYR 3 HA TYR 3 -8.014 4.032 4.032 21 1HB TYR 3 2HB TYR 3 -6.527 3.930 3.930 22 2HB TYR 3 1HB TYR 3 -5.882 2.961 2.961 23 HD1 TYR 3 1HD TYR 3 -7.360 6.344 6.344 24 HD2 TYR 3 2HD TYR 3 -4.404 4.001 4.001 25 HE1 TYR 3 1HE TYR 3 -6.502 8.394 8.394 26 HE2 TYR 3 2HE TYR 3 -3.518 6.057 6.057 27 HH TYR 3 HH TYR 3 -4.366 8.335 8.335 28 H THR 4 H THR 4 -9.093 2.348 2.348 29 HA THR 4 HA THR 4 -9.604 -0.164 -0.164 30 HB THR 4 HB THR 4 -9.887 0.589 0.589 31 HG1 THR 4 1HG THR 4 -12.025 1.145 1.145 32 1HG2 THR 4 2HG2 THR 4 -10.773 -1.687 -1.687 33 2HG2 THR 4 1HG2 THR 4 -11.939 -1.074 -1.074 34 3HG2 THR 4 3HG2 THR 4 -10.364 -1.655 -1.655 35 H ALA 5 H ALA 5 -6.842 1.040 1.040 36 HA ALA 5 HA ALA 5 -5.746 -0.786 -0.786 37 1HB ALA 5 3HB ALA 5 -4.763 0.965 0.965 38 2HB ALA 5 2HB ALA 5 -3.624 -0.258 -0.258 39 3HB ALA 5 1HB ALA 5 -4.296 0.917 0.917 40 H LYS 6 H LYS 6 -6.413 -2.972 -2.972 41 HA LYS 6 HA LYS 6 -5.521 -4.246 -4.246 42 1HB LYS 6 2HB LYS 6 -6.942 -6.093 -6.093 43 2HB LYS 6 1HB LYS 6 -7.832 -4.590 -4.590 44 1HG LYS 6 2HG LYS 6 -6.770 -4.691 -4.691 45 2HG LYS 6 1HG LYS 6 -6.679 -6.412 -6.412 46 1HD LYS 6 2HD LYS 6 -9.200 -5.919 -5.919 47 2HD LYS 6 1HD LYS 6 -9.064 -4.692 -4.692 48 1HE LYS 6 2HE LYS 6 -8.000 -7.326 -7.326 49 2HE LYS 6 1HE LYS 6 -9.744 -7.315 -7.315 50 1HZ LYS 6 2HZ LYS 6 -8.388 -5.227 -5.227 51 2HZ LYS 6 1HZ LYS 6 -9.093 -6.609 -6.609 52 3HZ LYS 6 3HZ LYS 6 -10.058 -5.500 -5.500 53 H ILE 7 H ILE 7 -3.375 -3.442 -3.442 54 HA ILE 7 HA ILE 7 -2.216 -4.806 -4.806 55 HB ILE 7 HB ILE 7 -1.164 -2.961 -2.961 56 1HG1 ILE 7 2HG1 ILE 7 0.635 -5.283 -5.283 57 2HG1 ILE 7 1HG1 ILE 7 0.423 -4.641 -4.641 58 1HG2 ILE 7 2HG2 ILE 7 -1.654 -4.349 -4.349 59 2HG2 ILE 7 1HG2 ILE 7 -0.086 -3.543 -3.543 60 3HG2 ILE 7 3HG2 ILE 7 -1.567 -2.626 -2.626 61 1HD1 ILE 7 3HD1 ILE 7 1.217 -2.873 -2.873 62 2HD1 ILE 7 2HD1 ILE 7 2.415 -3.748 -3.748 63 3HD1 ILE 7 1HD1 ILE 7 1.375 -2.552 -2.552 64 H LYS 8 H LYS 8 -0.640 -5.890 -5.890 65 HA LYS 8 HA LYS 8 -0.520 -8.596 -8.596 66 1HB LYS 8 2HB LYS 8 0.455 -6.965 -6.965 67 2HB LYS 8 1HB LYS 8 0.198 -8.659 -8.659 68 1HG LYS 8 2HG LYS 8 1.594 -8.082 -8.082 69 2HG LYS 8 1HG LYS 8 2.497 -7.797 -7.797 70 1HD LYS 8 2HD LYS 8 1.968 -10.100 -10.100 71 2HD LYS 8 1HD LYS 8 1.109 -10.383 -10.383 72 1HE LYS 8 2HE LYS 8 3.046 -10.644 -10.644 73 2HE LYS 8 1HE LYS 8 3.873 -9.346 -9.346 74 1HZ LYS 8 2HZ LYS 8 3.191 -11.990 -11.990 75 2HZ LYS 8 1HZ LYS 8 4.720 -11.601 -11.601 76 3HZ LYS 8 3HZ LYS 8 4.123 -10.765 -10.765 77 H GLY 9 H GLY 9 -2.643 -6.827 -6.827 78 1HA GLY 9 2HA GLY 9 -4.908 -8.249 -8.249 79 2HA GLY 9 1HA GLY 9 -3.919 -9.279 -9.279 80 H ARG 10 H ARG 10 -4.082 -5.732 -5.732 81 HA ARG 10 HA ARG 10 -5.291 -5.484 -5.484 82 1HB ARG 10 2HB ARG 10 -3.226 -3.965 -3.965 83 2HB ARG 10 1HB ARG 10 -3.107 -5.712 -5.712 84 1HG ARG 10 2HG ARG 10 -2.346 -4.784 -4.784 85 2HG ARG 10 1HG ARG 10 -1.314 -4.162 -4.162 86 1HD ARG 10 2HD ARG 10 -2.025 -7.099 -7.099 87 2HD ARG 10 1HD ARG 10 -0.657 -6.453 -6.453 88 HE ARG 10 HE ARG 10 -0.536 -5.447 -5.447 89 1HH1 ARG 10 1HH2 ARG 10 -0.062 -8.394 -8.394 90 2HH1 ARG 10 2HH2 ARG 10 1.076 -9.031 -9.031 91 1HH2 ARG 10 1HH1 ARG 10 0.938 -6.311 -6.311 92 2HH2 ARG 10 2HH1 ARG 10 1.638 -7.866 -7.866 93 H THR 11 H THR 11 -6.841 -4.016 -4.016 94 HA THR 11 HA THR 11 -6.312 -1.861 -1.861 95 HB THR 11 HB THR 11 -8.545 -2.899 -2.899 96 HG1 THR 11 1HG THR 11 -9.714 -0.932 -0.932 97 1HG2 THR 11 3HG2 THR 11 -8.201 -1.974 -1.974 98 2HG2 THR 11 2HG2 THR 11 -9.804 -2.231 -2.231 99 3HG2 THR 11 1HG2 THR 11 -8.663 -3.570 -3.570 100 H PHE 12 H PHE 12 -5.833 0.316 0.316 101 HA PHE 12 HA PHE 12 -5.061 0.705 0.705 102 1HB PHE 12 2HB PHE 12 -4.069 1.726 1.726 103 2HB PHE 12 1HB PHE 12 -3.557 2.451 2.451 104 HD1 PHE 12 1HD PHE 12 -3.499 -0.666 -0.666 105 HD2 PHE 12 2HD PHE 12 -2.117 1.286 1.286 106 HE1 PHE 12 1HE PHE 12 -1.773 -2.427 -2.427 107 HE2 PHE 12 2HE PHE 12 -0.440 -0.499 -0.499 108 1HZ PHE 12 HZ PHE 12 -0.276 -2.354 -2.354 109 H ARG 13 H ARG 13 -4.858 3.319 3.319 110 HA ARG 13 HA ARG 13 -7.620 4.366 4.366 111 1HB ARG 13 2HB ARG 13 -6.545 4.038 4.038 112 2HB ARG 13 1HB ARG 13 -5.480 5.379 5.379 113 1HG ARG 13 2HG ARG 13 -8.394 5.801 5.801 114 2HG ARG 13 1HG ARG 13 -7.842 5.749 5.749 115 1HD ARG 13 2HD ARG 13 -6.116 7.476 7.476 116 2HD ARG 13 1HD ARG 13 -6.797 7.589 7.589 117 HE ARG 13 HE ARG 13 -9.022 7.886 7.886 118 1HH1 ARG 13 1HH2 ARG 13 -5.889 9.447 9.447 119 2HH1 ARG 13 2HH2 ARG 13 -6.516 10.914 10.914 120 1HH2 ARG 13 1HH1 ARG 13 -9.785 9.802 9.802 121 2HH2 ARG 13 2HH1 ARG 13 -8.696 11.114 11.114 122 H ASN 14 H ASN 14 -4.192 5.051 5.051 123 HA ASN 14 HA ASN 14 -4.928 7.251 7.251 124 1HB ASN 14 2HB ASN 14 -3.232 8.690 8.690 125 2HB ASN 14 1HB ASN 14 -4.396 8.175 8.175 126 1HD2 ASN 14 2HD2 ASN 14 -1.998 6.414 6.414 127 2HD2 ASN 14 1HD2 ASN 14 -3.629 6.849 6.849 128 H GLU 15 H GLU 15 -3.030 7.792 7.792 129 HA GLU 15 HA GLU 15 -1.868 5.430 5.430 130 1HB GLU 15 2HB GLU 15 -2.396 7.722 7.722 131 2HB GLU 15 1HB GLU 15 -0.866 8.258 8.258 132 1HG GLU 15 2HG GLU 15 0.342 6.534 6.534 133 2HG GLU 15 1HG GLU 15 -1.177 5.893 5.893 134 H LYS 16 H LYS 16 -0.544 7.930 7.930 135 HA LYS 16 HA LYS 16 2.171 7.244 7.244 136 1HB LYS 16 2HB LYS 16 0.611 8.994 8.994 137 2HB LYS 16 1HB LYS 16 0.795 7.811 7.811 138 1HG LYS 16 2HG LYS 16 2.632 9.228 9.228 139 2HG LYS 16 1HG LYS 16 3.337 7.923 7.923 140 1HD LYS 16 2HD LYS 16 3.460 9.216 9.216 141 2HD LYS 16 1HD LYS 16 2.158 10.288 10.288 142 1HE LYS 16 2HE LYS 16 4.570 10.285 10.285 143 2HE LYS 16 1HE LYS 16 4.767 11.011 11.011 144 1HZ LYS 16 3HZ LYS 16 2.759 12.302 12.302 145 2HZ LYS 16 2HZ LYS 16 2.578 11.622 11.622 146 3HZ LYS 16 1HZ LYS 16 3.902 12.632 12.632 147 H GLU 17 H GLU 17 -0.483 5.793 5.793 148 HA GLU 17 HA GLU 17 1.145 3.863 3.863 149 1HB GLU 17 2HB GLU 17 -1.450 4.732 4.732 150 2HB GLU 17 1HB GLU 17 -1.658 3.176 3.176 151 1HG GLU 17 2HG GLU 17 -1.826 2.777 2.777 152 2HG GLU 17 1HG GLU 17 -0.268 2.141 2.141 153 H LEU 18 H LEU 18 -0.476 3.938 3.938 154 HA LEU 18 HA LEU 18 -0.168 1.193 1.193 155 1HB LEU 18 2HB LEU 18 -1.010 3.672 3.672 156 2HB LEU 18 1HB LEU 18 0.280 3.108 3.108 157 HG LEU 18 HG LEU 18 -1.869 2.270 2.270 158 1HD1 LEU 18 1HD1 LEU 18 0.296 0.807 0.807 159 2HD1 LEU 18 3HD1 LEU 18 -0.569 -0.118 -0.118 160 3HD1 LEU 18 2HD1 LEU 18 -1.241 0.039 0.039 161 1HD2 LEU 18 1HD2 LEU 18 -2.183 1.644 1.644 162 2HD2 LEU 18 3HD2 LEU 18 -3.403 2.049 2.049 163 3HD2 LEU 18 2HD2 LEU 18 -2.775 0.404 0.404 164 H ARG 19 H ARG 19 1.928 4.011 4.011 165 HA ARG 19 HA ARG 19 4.180 2.655 2.655 166 1HB ARG 19 2HB ARG 19 3.593 5.338 5.338 167 2HB ARG 19 1HB ARG 19 5.245 4.901 4.901 168 1HG ARG 19 2HG ARG 19 3.142 4.395 4.395 169 2HG ARG 19 1HG ARG 19 3.541 6.084 6.084 170 1HD ARG 19 2HD ARG 19 6.047 5.041 5.041 171 2HD ARG 19 1HD ARG 19 5.191 3.973 3.973 172 HE ARG 19 HE ARG 19 4.936 5.816 5.816 173 1HH1 ARG 19 1HH2 ARG 19 5.529 6.940 6.940 174 2HH1 ARG 19 2HH2 ARG 19 5.590 8.601 8.601 175 1HH2 ARG 19 1HH1 ARG 19 5.023 7.978 7.978 176 2HH2 ARG 19 2HH1 ARG 19 5.309 9.184 9.184 177 H ASP 20 H ASP 20 3.050 3.295 3.295 178 HA ASP 20 HA ASP 20 5.598 2.793 2.793 179 1HB ASP 20 2HB ASP 20 3.219 3.901 3.901 180 2HB ASP 20 1HB ASP 20 3.029 2.300 2.300 181 H PHE 21 H PHE 21 2.850 0.770 0.770 182 HA PHE 21 HA PHE 21 3.799 -1.598 -1.598 183 1HB PHE 21 2HB PHE 21 1.449 -1.487 -1.487 184 2HB PHE 21 1HB PHE 21 1.707 -0.967 -0.967 185 HD1 PHE 21 1HD PHE 21 3.520 -3.748 -3.748 186 HD2 PHE 21 2HD PHE 21 0.460 -2.664 -2.664 187 HE1 PHE 21 1HE PHE 21 3.446 -6.074 -6.074 188 HE2 PHE 21 2HE PHE 21 0.384 -5.022 -5.022 189 1HZ PHE 21 HZ PHE 21 1.874 -6.726 -6.726 190 H ILE 22 H ILE 22 3.773 -0.476 -0.476 191 HA ILE 22 HA ILE 22 5.278 -2.683 -2.683 192 HB ILE 22 HB ILE 22 4.949 0.135 0.135 193 1HG1 ILE 22 2HG1 ILE 22 3.515 -2.411 -2.411 194 2HG1 ILE 22 1HG1 ILE 22 2.885 -1.293 -1.293 195 1HG2 ILE 22 3HG2 ILE 22 6.338 -2.266 -2.266 196 2HG2 ILE 22 2HG2 ILE 22 5.286 -1.431 -1.431 197 3HG2 ILE 22 1HG2 ILE 22 6.608 -0.563 -0.563 198 1HD1 ILE 22 1HD1 ILE 22 3.329 0.486 0.486 199 2HD1 ILE 22 3HD1 ILE 22 3.160 -0.938 -0.938 200 3HD1 ILE 22 2HD1 ILE 22 1.840 -0.461 -0.461 201 H GLU 23 H GLU 23 6.217 0.207 0.207 202 HA GLU 23 HA GLU 23 8.982 0.300 0.300 203 1HB GLU 23 2HB GLU 23 7.780 2.128 2.128 204 2HB GLU 23 1HB GLU 23 7.562 1.090 1.090 205 1HG GLU 23 2HG GLU 23 10.103 0.881 0.881 206 2HG GLU 23 1HG GLU 23 10.157 2.182 2.182 207 H LYS 24 H LYS 24 7.116 -1.431 -1.431 208 HA LYS 24 HA LYS 24 9.473 -2.819 -2.819 209 1HB LYS 24 2HB LYS 24 7.574 -1.999 -1.999 210 2HB LYS 24 1HB LYS 24 6.478 -3.057 -3.057 211 1HG LYS 24 2HG LYS 24 8.798 -4.518 -4.518 212 2HG LYS 24 1HG LYS 24 7.914 -3.716 -3.716 213 1HD LYS 24 2HD LYS 24 5.934 -4.887 -4.887 214 2HD LYS 24 1HD LYS 24 6.424 -5.280 -5.280 215 1HE LYS 24 2HE LYS 24 8.172 -6.802 -6.802 216 2HE LYS 24 1HE LYS 24 7.658 -6.423 -6.423 217 1HZ LYS 24 3HZ LYS 24 5.793 -7.400 -7.400 218 2HZ LYS 24 2HZ LYS 24 6.587 -8.441 -8.441 219 3HZ LYS 24 1HZ LYS 24 5.505 -7.268 -7.268 220 H PHE 25 H PHE 25 7.539 -3.199 -3.199 221 HA PHE 25 HA PHE 25 7.304 -6.136 -6.136 222 1HB PHE 25 2HB PHE 25 5.562 -4.731 -4.731 223 2HB PHE 25 1HB PHE 25 6.733 -3.859 -3.859 224 HD1 PHE 25 2HD PHE 25 6.556 -7.554 -7.554 225 HD2 PHE 25 1HD PHE 25 5.907 -4.200 -4.200 226 HE1 PHE 25 2HE PHE 25 6.175 -9.108 -9.108 227 HE2 PHE 25 1HE PHE 25 5.533 -5.754 -5.754 228 1HZ PHE 25 HZ PHE 25 5.663 -8.208 -8.208 229 H LYS 26 H LYS 26 9.922 -4.184 -4.184 230 HA LYS 26 HA LYS 26 12.043 -4.478 -4.478 231 1HB LYS 26 2HB LYS 26 11.008 -7.008 -7.008 232 2HB LYS 26 1HB LYS 26 11.370 -7.056 -7.056 233 1HG LYS 26 2HG LYS 26 13.635 -5.897 -5.897 234 2HG LYS 26 1HG LYS 26 13.222 -6.779 -6.779 235 1HD LYS 26 2HD LYS 26 12.767 -8.709 -8.709 236 2HD LYS 26 1HD LYS 26 14.065 -7.812 -7.812 237 1HE LYS 26 2HE LYS 26 14.384 -8.465 -8.465 238 2HE LYS 26 1HE LYS 26 14.641 -9.757 -9.757 239 1HZ LYS 26 2HZ LYS 26 16.083 -8.222 -8.222 240 2HZ LYS 26 1HZ LYS 26 15.918 -7.073 -7.073 241 3HZ LYS 26 3HZ LYS 26 16.689 -8.550 -8.550 242 H GLY 27 H GLY 27 9.718 -3.301 -3.301 243 1HA GLY 27 2HA GLY 27 10.717 -3.606 -3.606 244 2HA GLY 27 1HA GLY 27 8.982 -3.591 -3.591 245 H ARG 28 H ARG 28 8.769 -1.643 -1.643 246 HA ARG 28 HA ARG 28 8.503 0.687 0.687 247 1HB ARG 28 2HB ARG 28 11.043 0.053 0.053 248 2HB ARG 28 1HB ARG 28 11.244 0.910 0.910 249 1HG ARG 28 2HG ARG 28 9.917 2.823 2.823 250 2HG ARG 28 1HG ARG 28 10.188 1.989 1.989 251 1HD ARG 28 2HD ARG 28 12.573 2.199 2.199 252 2HD ARG 28 1HD ARG 28 12.446 2.725 2.725 253 HE ARG 28 HE ARG 28 10.934 4.409 4.409 254 1HH1 ARG 28 1HH2 ARG 28 14.049 3.855 3.855 255 2HH1 ARG 28 2HH2 ARG 28 14.544 5.500 5.500 256 1HH2 ARG 28 1HH1 ARG 28 11.618 6.526 6.526 257 2HH2 ARG 28 2HH1 ARG 28 13.185 6.997 6.997 Start of MODEL 21 1 1H GLN 1 1HT GLN 1 -12.636 8.762 8.762 2 2H GLN 1 3HT GLN 1 -13.255 8.910 8.910 3 3H GLN 1 2HT GLN 1 -14.137 8.067 8.067 4 HA GLN 1 HA GLN 1 -12.587 6.285 6.285 5 1HB GLN 1 2HB GLN 1 -14.293 6.721 6.721 6 2HB GLN 1 1HB GLN 1 -12.867 7.074 7.074 7 1HG GLN 1 2HG GLN 1 -11.933 4.861 4.861 8 2HG GLN 1 1HG GLN 1 -13.346 4.504 4.504 9 1HE2 GLN 1 2HE2 GLN 1 -13.543 3.827 3.827 10 2HE2 GLN 1 1HE2 GLN 1 -12.090 4.140 4.140 11 H GLN 2 H GLN 2 -10.429 5.770 5.770 12 HA GLN 2 HA GLN 2 -8.516 7.642 7.642 13 1HB GLN 2 2HB GLN 2 -8.586 6.088 6.088 14 2HB GLN 2 1HB GLN 2 -7.013 6.367 6.367 15 1HG GLN 2 2HG GLN 2 -7.228 8.265 8.265 16 2HG GLN 2 1HG GLN 2 -7.864 8.848 8.848 17 1HE2 GLN 2 2HE2 GLN 2 -11.097 9.411 9.411 18 2HE2 GLN 2 1HE2 GLN 2 -10.021 9.579 9.579 19 H TYR 3 H TYR 3 -7.818 4.363 4.363 20 HA TYR 3 HA TYR 3 -7.391 3.471 3.471 21 1HB TYR 3 2HB TYR 3 -5.548 3.657 3.657 22 2HB TYR 3 1HB TYR 3 -5.385 2.253 2.253 23 HD1 TYR 3 2HD TYR 3 -5.696 5.974 5.974 24 HD2 TYR 3 1HD TYR 3 -4.168 2.419 2.419 25 HE1 TYR 3 2HE TYR 3 -4.537 7.364 7.364 26 HE2 TYR 3 1HE TYR 3 -2.996 3.809 3.809 27 HH TYR 3 HH TYR 3 -3.597 6.499 6.499 28 H THR 4 H THR 4 -9.032 1.985 1.985 29 HA THR 4 HA THR 4 -9.453 0.066 0.066 30 HB THR 4 HB THR 4 -11.054 0.350 0.350 31 HG1 THR 4 1HG THR 4 -11.038 2.387 2.387 32 1HG2 THR 4 2HG2 THR 4 -11.510 -1.561 -1.561 33 2HG2 THR 4 1HG2 THR 4 -11.816 -0.418 -0.418 34 3HG2 THR 4 3HG2 THR 4 -12.874 -0.449 -0.449 35 H ALA 5 H ALA 5 -8.005 0.249 0.249 36 HA ALA 5 HA ALA 5 -8.292 -2.360 -2.360 37 1HB ALA 5 3HB ALA 5 -6.422 -0.084 -0.084 38 2HB ALA 5 2HB ALA 5 -5.740 -1.643 -1.643 39 3HB ALA 5 1HB ALA 5 -7.184 -1.035 -1.035 40 H LYS 6 H LYS 6 -7.072 -4.280 -4.280 41 HA LYS 6 HA LYS 6 -5.450 -4.335 -4.335 42 1HB LYS 6 2HB LYS 6 -6.103 -6.798 -6.798 43 2HB LYS 6 1HB LYS 6 -7.441 -5.676 -5.676 44 1HG LYS 6 2HG LYS 6 -8.119 -5.910 -5.910 45 2HG LYS 6 1HG LYS 6 -6.661 -6.814 -6.814 46 1HD LYS 6 2HD LYS 6 -7.362 -8.712 -8.712 47 2HD LYS 6 1HD LYS 6 -8.593 -7.793 -7.793 48 1HE LYS 6 2HE LYS 6 -10.026 -7.699 -7.699 49 2HE LYS 6 1HE LYS 6 -8.714 -8.111 -8.111 50 1HZ LYS 6 3HZ LYS 6 -8.510 -10.265 -10.265 51 2HZ LYS 6 2HZ LYS 6 -9.794 -9.877 -9.877 52 3HZ LYS 6 1HZ LYS 6 -10.074 -10.055 -10.055 53 H ILE 7 H ILE 7 -3.608 -3.616 -3.616 54 HA ILE 7 HA ILE 7 -2.515 -4.936 -4.936 55 HB ILE 7 HB ILE 7 -1.232 -3.615 -3.615 56 1HG1 ILE 7 2HG1 ILE 7 -1.628 -2.464 -2.464 57 2HG1 ILE 7 1HG1 ILE 7 -2.910 -2.385 -2.385 58 1HG2 ILE 7 2HG2 ILE 7 0.362 -5.056 -5.056 59 2HG2 ILE 7 1HG2 ILE 7 -0.002 -4.046 -4.046 60 3HG2 ILE 7 3HG2 ILE 7 0.772 -3.342 -3.342 61 1HD1 ILE 7 2HD1 ILE 7 -1.010 -1.461 -1.461 62 2HD1 ILE 7 1HD1 ILE 7 -0.195 -1.097 -1.097 63 3HD1 ILE 7 3HD1 ILE 7 -1.768 -0.382 -0.382 64 H LYS 8 H LYS 8 -0.709 -5.414 -5.414 65 HA LYS 8 HA LYS 8 -0.206 -8.189 -8.189 66 1HB LYS 8 2HB LYS 8 1.562 -6.693 -6.693 67 2HB LYS 8 1HB LYS 8 0.667 -6.440 -6.440 68 1HG LYS 8 2HG LYS 8 2.438 -8.109 -8.109 69 2HG LYS 8 1HG LYS 8 0.852 -8.863 -8.863 70 1HD LYS 8 2HD LYS 8 0.989 -9.759 -9.759 71 2HD LYS 8 1HD LYS 8 2.493 -8.889 -8.889 72 1HE LYS 8 2HE LYS 8 3.751 -10.399 -10.399 73 2HE LYS 8 1HE LYS 8 2.469 -10.668 -10.668 74 1HZ LYS 8 3HZ LYS 8 2.309 -11.576 -11.576 75 2HZ LYS 8 2HZ LYS 8 2.818 -12.572 -12.572 76 3HZ LYS 8 1HZ LYS 8 1.236 -11.952 -11.952 77 H GLY 9 H GLY 9 -2.341 -6.429 -6.429 78 1HA GLY 9 2HA GLY 9 -4.283 -7.988 -7.988 79 2HA GLY 9 1HA GLY 9 -3.003 -8.898 -8.898 80 H ARG 10 H ARG 10 -3.524 -5.386 -5.386 81 HA ARG 10 HA ARG 10 -4.040 -5.131 -5.131 82 1HB ARG 10 2HB ARG 10 -1.495 -5.263 -5.263 83 2HB ARG 10 1HB ARG 10 -1.756 -3.601 -3.601 84 1HG ARG 10 2HG ARG 10 -1.941 -2.798 -2.798 85 2HG ARG 10 1HG ARG 10 -2.815 -4.222 -4.222 86 1HD ARG 10 2HD ARG 10 -0.355 -5.311 -5.311 87 2HD ARG 10 1HD ARG 10 0.096 -3.672 -3.672 88 HE ARG 10 HE ARG 10 -1.953 -4.682 -4.682 89 1HH1 ARG 10 1HH2 ARG 10 1.447 -5.073 -5.073 90 2HH1 ARG 10 2HH2 ARG 10 1.837 -5.577 -5.577 91 1HH2 ARG 10 1HH1 ARG 10 -1.402 -5.341 -5.341 92 2HH2 ARG 10 2HH1 ARG 10 0.244 -5.728 -5.728 93 H THR 11 H THR 11 -6.079 -4.102 -4.102 94 HA THR 11 HA THR 11 -6.294 -1.974 -1.974 95 HB THR 11 HB THR 11 -7.757 -2.493 -2.493 96 HG1 THR 11 1HG THR 11 -7.953 -4.192 -4.192 97 1HG2 THR 11 3HG2 THR 11 -8.119 -0.463 -0.463 98 2HG2 THR 11 2HG2 THR 11 -9.584 -1.292 -1.292 99 3HG2 THR 11 1HG2 THR 11 -8.599 -0.414 -0.414 100 H PHE 12 H PHE 12 -5.603 0.128 0.128 101 HA PHE 12 HA PHE 12 -4.105 0.959 0.959 102 1HB PHE 12 2HB PHE 12 -4.153 2.145 2.145 103 2HB PHE 12 1HB PHE 12 -2.942 2.412 2.412 104 HD1 PHE 12 1HD PHE 12 -4.331 -0.057 -0.057 105 HD2 PHE 12 2HD PHE 12 -1.275 0.742 0.742 106 HE1 PHE 12 1HE PHE 12 -3.060 -2.033 -2.033 107 HE2 PHE 12 2HE PHE 12 -0.033 -1.213 -1.213 108 1HZ PHE 12 HZ PHE 12 -0.900 -2.620 -2.620 109 H ARG 13 H ARG 13 -4.853 2.576 2.576 110 HA ARG 13 HA ARG 13 -7.425 3.833 3.833 111 1HB ARG 13 2HB ARG 13 -5.101 4.438 4.438 112 2HB ARG 13 1HB ARG 13 -6.728 5.095 5.095 113 1HG ARG 13 2HG ARG 13 -7.660 2.929 2.929 114 2HG ARG 13 1HG ARG 13 -6.178 2.123 2.123 115 1HD ARG 13 2HD ARG 13 -5.024 2.710 2.710 116 2HD ARG 13 1HD ARG 13 -6.144 4.037 4.037 117 HE ARG 13 HE ARG 13 -7.757 1.766 1.766 118 1HH1 ARG 13 1HH2 ARG 13 -4.890 2.748 2.748 119 2HH1 ARG 13 2HH2 ARG 13 -5.300 1.811 1.811 120 1HH2 ARG 13 1HH1 ARG 13 -8.246 0.571 0.571 121 2HH2 ARG 13 2HH1 ARG 13 -7.179 0.593 0.593 122 H ASN 14 H ASN 14 -4.244 4.586 4.586 123 HA ASN 14 HA ASN 14 -5.197 6.965 6.965 124 1HB ASN 14 2HB ASN 14 -3.639 8.503 8.503 125 2HB ASN 14 1HB ASN 14 -4.854 7.834 7.834 126 1HD2 ASN 14 2HD2 ASN 14 -2.420 6.446 6.446 127 2HD2 ASN 14 1HD2 ASN 14 -4.007 7.014 7.014 128 H GLU 15 H GLU 15 -3.391 7.928 7.928 129 HA GLU 15 HA GLU 15 -1.924 6.005 6.005 130 1HB GLU 15 2HB GLU 15 -2.538 8.624 8.624 131 2HB GLU 15 1HB GLU 15 -0.834 8.750 8.750 132 1HG GLU 15 2HG GLU 15 -1.648 6.791 6.791 133 2HG GLU 15 1HG GLU 15 -1.538 8.500 8.500 134 H LYS 16 H LYS 16 -0.859 8.090 8.090 135 HA LYS 16 HA LYS 16 1.879 7.584 7.584 136 1HB LYS 16 2HB LYS 16 0.162 8.940 8.940 137 2HB LYS 16 1HB LYS 16 0.285 7.518 7.518 138 1HG LYS 16 2HG LYS 16 2.785 8.813 8.813 139 2HG LYS 16 1HG LYS 16 1.963 9.506 9.506 140 1HD LYS 16 2HD LYS 16 2.042 7.262 7.262 141 2HD LYS 16 1HD LYS 16 2.991 6.667 6.667 142 1HE LYS 16 2HE LYS 16 4.660 8.526 8.526 143 2HE LYS 16 1HE LYS 16 3.773 8.822 8.822 144 1HZ LYS 16 1HZ LYS 16 4.030 6.479 6.479 145 2HZ LYS 16 3HZ LYS 16 4.913 6.215 6.215 146 3HZ LYS 16 2HZ LYS 16 5.547 7.217 7.217 147 H GLU 17 H GLU 17 -0.703 5.542 5.542 148 HA GLU 17 HA GLU 17 1.040 3.538 3.538 149 1HB GLU 17 2HB GLU 17 -1.825 3.899 3.899 150 2HB GLU 17 1HB GLU 17 -1.284 2.220 2.220 151 1HG GLU 17 2HG GLU 17 -0.162 2.798 2.798 152 2HG GLU 17 1HG GLU 17 -1.258 4.180 4.180 153 H LEU 18 H LEU 18 -0.515 3.927 3.927 154 HA LEU 18 HA LEU 18 0.292 1.467 1.467 155 1HB LEU 18 2HB LEU 18 -1.170 3.598 3.598 156 2HB LEU 18 1HB LEU 18 0.339 4.036 4.036 157 HG LEU 18 HG LEU 18 0.299 1.568 1.568 158 1HD1 LEU 18 1HD1 LEU 18 -2.323 1.870 1.870 159 2HD1 LEU 18 3HD1 LEU 18 -2.410 1.274 1.274 160 3HD1 LEU 18 2HD1 LEU 18 -1.449 0.410 0.410 161 1HD2 LEU 18 1HD2 LEU 18 -1.141 3.988 3.988 162 2HD2 LEU 18 3HD2 LEU 18 0.102 3.033 3.033 163 3HD2 LEU 18 2HD2 LEU 18 -1.571 2.475 2.475 164 H ARG 19 H ARG 19 2.076 4.342 4.342 165 HA ARG 19 HA ARG 19 4.454 3.569 3.569 166 1HB ARG 19 2HB ARG 19 3.488 5.953 5.953 167 2HB ARG 19 1HB ARG 19 5.204 5.792 5.792 168 1HG ARG 19 2HG ARG 19 3.066 5.524 5.524 169 2HG ARG 19 1HG ARG 19 3.781 7.081 7.081 170 1HD ARG 19 2HD ARG 19 5.579 4.746 4.746 171 2HD ARG 19 1HD ARG 19 4.863 5.700 5.700 172 HE ARG 19 HE ARG 19 6.911 6.630 6.630 173 1HH1 ARG 19 1HH2 ARG 19 4.203 7.609 7.609 174 2HH1 ARG 19 2HH2 ARG 19 4.779 9.230 9.230 175 1HH2 ARG 19 1HH1 ARG 19 7.620 8.737 8.737 176 2HH2 ARG 19 2HH1 ARG 19 6.693 9.866 9.866 177 H ASP 20 H ASP 20 3.219 3.539 3.539 178 HA ASP 20 HA ASP 20 5.892 3.029 3.029 179 1HB ASP 20 2HB ASP 20 4.125 4.410 4.410 180 2HB ASP 20 1HB ASP 20 3.105 2.974 2.974 181 H PHE 21 H PHE 21 3.036 1.219 1.219 182 HA PHE 21 HA PHE 21 3.785 -1.265 -1.265 183 1HB PHE 21 2HB PHE 21 1.471 -0.845 -0.845 184 2HB PHE 21 1HB PHE 21 1.862 -0.473 -0.473 185 HD1 PHE 21 1HD PHE 21 2.352 -3.254 -3.254 186 HD2 PHE 21 2HD PHE 21 1.489 -2.129 -2.129 187 HE1 PHE 21 1HE PHE 21 2.132 -5.639 -5.639 188 HE2 PHE 21 2HE PHE 21 1.271 -4.520 -4.520 189 1HZ PHE 21 HZ PHE 21 1.587 -6.282 -6.282 190 H ILE 22 H ILE 22 4.097 0.142 0.142 191 HA ILE 22 HA ILE 22 5.291 -2.103 -2.103 192 HB ILE 22 HB ILE 22 4.478 0.488 0.488 193 1HG1 ILE 22 2HG1 ILE 22 5.104 -0.222 -0.222 194 2HG1 ILE 22 1HG1 ILE 22 5.846 -1.650 -1.650 195 1HG2 ILE 22 1HG2 ILE 22 6.933 1.158 1.158 196 2HG2 ILE 22 3HG2 ILE 22 7.309 0.305 0.305 197 3HG2 ILE 22 2HG2 ILE 22 6.220 1.690 1.690 198 1HD1 ILE 22 2HD1 ILE 22 3.485 -1.800 -1.800 199 2HD1 ILE 22 1HD1 ILE 22 2.959 -0.901 -0.901 200 3HD1 ILE 22 3HD1 ILE 22 3.722 -2.480 -2.480 201 H GLU 23 H GLU 23 6.606 0.469 0.469 202 HA GLU 23 HA GLU 23 9.392 0.017 0.017 203 1HB GLU 23 2HB GLU 23 7.622 1.148 1.148 204 2HB GLU 23 1HB GLU 23 9.327 0.889 0.889 205 1HG GLU 23 2HG GLU 23 9.878 2.173 2.173 206 2HG GLU 23 1HG GLU 23 8.169 2.596 2.596 207 H LYS 24 H LYS 24 7.066 -1.369 -1.369 208 HA LYS 24 HA LYS 24 9.063 -3.329 -3.329 209 1HB LYS 24 2HB LYS 24 7.563 -2.100 -2.100 210 2HB LYS 24 1HB LYS 24 6.159 -2.764 -2.764 211 1HG LYS 24 2HG LYS 24 6.501 -4.907 -4.907 212 2HG LYS 24 1HG LYS 24 8.230 -4.650 -4.650 213 1HD LYS 24 2HD LYS 24 7.276 -4.637 -4.637 214 2HD LYS 24 1HD LYS 24 7.586 -2.945 -2.945 215 1HE LYS 24 2HE LYS 24 5.389 -2.742 -2.742 216 2HE LYS 24 1HE LYS 24 5.075 -3.166 -3.166 217 1HZ LYS 24 3HZ LYS 24 5.116 -5.521 -5.521 218 2HZ LYS 24 2HZ LYS 24 5.276 -5.054 -5.054 219 3HZ LYS 24 1HZ LYS 24 3.865 -4.666 -4.666 220 H PHE 25 H PHE 25 7.420 -3.220 -3.220 221 HA PHE 25 HA PHE 25 6.131 -5.890 -5.890 222 1HB PHE 25 2HB PHE 25 4.980 -4.020 -4.020 223 2HB PHE 25 1HB PHE 25 6.395 -3.631 -3.631 224 HD1 PHE 25 2HD PHE 25 5.045 -7.058 -7.058 225 HD2 PHE 25 1HD PHE 25 5.493 -3.769 -3.769 226 HE1 PHE 25 2HE PHE 25 4.218 -8.485 -8.485 227 HE2 PHE 25 1HE PHE 25 4.663 -5.197 -5.197 228 1HZ PHE 25 HZ PHE 25 4.024 -7.555 -7.555 229 H LYS 26 H LYS 26 9.246 -4.782 -4.782 230 HA LYS 26 HA LYS 26 11.193 -5.774 -5.774 231 1HB LYS 26 2HB LYS 26 9.577 -7.838 -7.838 232 2HB LYS 26 1HB LYS 26 9.703 -8.153 -8.153 233 1HG LYS 26 2HG LYS 26 12.276 -7.456 -7.456 234 2HG LYS 26 1HG LYS 26 11.559 -8.929 -8.929 235 1HD LYS 26 2HD LYS 26 11.844 -8.407 -8.407 236 2HD LYS 26 1HD LYS 26 13.058 -9.269 -9.269 237 1HE LYS 26 2HE LYS 26 10.173 -10.136 -10.136 238 2HE LYS 26 1HE LYS 26 11.212 -10.677 -10.677 239 1HZ LYS 26 2HZ LYS 26 11.908 -10.880 -10.880 240 2HZ LYS 26 1HZ LYS 26 11.331 -12.169 -12.169 241 3HZ LYS 26 3HZ LYS 26 12.830 -11.463 -11.463 242 H GLY 27 H GLY 27 9.382 -4.098 -4.098 243 1HA GLY 27 2HA GLY 27 10.464 -4.614 -4.614 244 2HA GLY 27 1HA GLY 27 8.710 -4.769 -4.769 245 H ARG 28 H ARG 28 10.846 -2.541 -2.541 246 HA ARG 28 HA ARG 28 9.191 -0.277 -0.277 247 1HB ARG 28 2HB ARG 28 11.302 0.957 0.957 248 2HB ARG 28 1HB ARG 28 11.156 -0.512 -0.512 249 1HG ARG 28 2HG ARG 28 12.930 -1.513 -1.513 250 2HG ARG 28 1HG ARG 28 12.494 -0.882 -0.882 251 1HD ARG 28 2HD ARG 28 13.229 1.421 1.421 252 2HD ARG 28 1HD ARG 28 14.355 0.226 0.226 253 HE ARG 28 HE ARG 28 14.046 -0.010 -0.010 254 1HH1 ARG 28 1HH2 ARG 28 15.763 1.622 1.622 255 2HH1 ARG 28 2HH2 ARG 28 17.126 1.977 1.977 256 1HH2 ARG 28 1HH1 ARG 28 15.830 0.469 0.469 257 2HH2 ARG 28 2HH1 ARG 28 17.168 1.331 1.331 Start of MODEL 22 1 1H GLN 1 2HT GLN 1 -13.866 1.890 1.890 2 2H GLN 1 1HT GLN 1 -13.949 0.205 0.205 3 3H GLN 1 3HT GLN 1 -12.457 0.948 0.948 4 HA GLN 1 HA GLN 1 -12.543 0.411 0.411 5 1HB GLN 1 2HB GLN 1 -15.051 0.274 0.274 6 2HB GLN 1 1HB GLN 1 -15.105 2.036 2.036 7 1HG GLN 1 2HG GLN 1 -13.486 0.686 0.686 8 2HG GLN 1 1HG GLN 1 -15.242 0.599 0.599 9 1HE2 GLN 1 2HE2 GLN 1 -15.517 4.260 4.260 10 2HE2 GLN 1 1HE2 GLN 1 -16.238 2.985 2.985 11 H GLN 2 H GLN 2 -10.737 1.701 1.701 12 HA GLN 2 HA GLN 2 -11.176 4.668 4.668 13 1HB GLN 2 2HB GLN 2 -8.776 3.092 3.092 14 2HB GLN 2 1HB GLN 2 -8.863 4.850 4.850 15 1HG GLN 2 2HG GLN 2 -11.008 3.401 3.401 16 2HG GLN 2 1HG GLN 2 -9.428 3.594 3.594 17 1HE2 GLN 2 2HE2 GLN 2 -10.336 6.830 6.830 18 2HE2 GLN 2 1HE2 GLN 2 -9.658 5.327 5.327 19 H TYR 3 H TYR 3 -8.609 2.319 2.319 20 HA TYR 3 HA TYR 3 -8.582 3.513 3.513 21 1HB TYR 3 2HB TYR 3 -6.438 2.522 2.522 22 2HB TYR 3 1HB TYR 3 -6.133 2.698 2.698 23 HD1 TYR 3 2HD TYR 3 -7.647 4.593 4.593 24 HD2 TYR 3 1HD TYR 3 -5.336 4.753 4.753 25 HE1 TYR 3 2HE TYR 3 -7.339 7.028 7.028 26 HE2 TYR 3 1HE TYR 3 -5.011 7.184 7.184 27 HH TYR 3 HH TYR 3 -6.821 9.057 9.057 28 H THR 4 H THR 4 -9.258 2.077 2.077 29 HA THR 4 HA THR 4 -9.633 -0.745 -0.745 30 HB THR 4 HB THR 4 -9.595 0.617 0.617 31 HG1 THR 4 1HG THR 4 -10.955 1.929 1.929 32 1HG2 THR 4 2HG2 THR 4 -10.889 -1.801 -1.801 33 2HG2 THR 4 1HG2 THR 4 -11.677 -0.982 -0.982 34 3HG2 THR 4 3HG2 THR 4 -10.054 -1.643 -1.643 35 H ALA 5 H ALA 5 -6.869 1.022 1.022 36 HA ALA 5 HA ALA 5 -5.537 -0.647 -0.647 37 1HB ALA 5 1HB ALA 5 -4.895 1.433 1.433 38 2HB ALA 5 3HB ALA 5 -3.555 0.351 0.351 39 3HB ALA 5 2HB ALA 5 -4.334 1.262 1.262 40 H LYS 6 H LYS 6 -5.967 -2.872 -2.872 41 HA LYS 6 HA LYS 6 -4.965 -3.836 -3.836 42 1HB LYS 6 2HB LYS 6 -6.561 -4.873 -4.873 43 2HB LYS 6 1HB LYS 6 -5.782 -6.043 -6.043 44 1HG LYS 6 2HG LYS 6 -6.842 -4.647 -4.647 45 2HG LYS 6 1HG LYS 6 -7.897 -4.006 -4.006 46 1HD LYS 6 2HD LYS 6 -8.540 -6.324 -6.324 47 2HD LYS 6 1HD LYS 6 -7.531 -6.935 -6.935 48 1HE LYS 6 2HE LYS 6 -9.410 -6.768 -6.768 49 2HE LYS 6 1HE LYS 6 -9.112 -5.018 -5.018 50 1HZ LYS 6 1HZ LYS 6 -10.346 -4.874 -4.874 51 2HZ LYS 6 3HZ LYS 6 -10.661 -6.539 -6.539 52 3HZ LYS 6 2HZ LYS 6 -11.322 -5.517 -5.517 53 H ILE 7 H ILE 7 -2.666 -3.218 -3.218 54 HA ILE 7 HA ILE 7 -1.202 -4.282 -4.282 55 HB ILE 7 HB ILE 7 -0.432 -3.614 -3.614 56 1HG1 ILE 7 2HG1 ILE 7 -0.154 -2.028 -2.028 57 2HG1 ILE 7 1HG1 ILE 7 -1.454 -1.805 -1.805 58 1HG2 ILE 7 3HG2 ILE 7 1.234 -4.336 -4.336 59 2HG2 ILE 7 2HG2 ILE 7 1.858 -3.207 -3.207 60 3HG2 ILE 7 1HG2 ILE 7 1.424 -4.849 -4.849 61 1HD1 ILE 7 2HD1 ILE 7 1.264 -1.772 -1.772 62 2HD1 ILE 7 1HD1 ILE 7 0.912 -0.435 -0.435 63 3HD1 ILE 7 3HD1 ILE 7 -0.108 -0.711 -0.711 64 H LYS 8 H LYS 8 -0.481 -5.542 -5.542 65 HA LYS 8 HA LYS 8 0.003 -8.193 -8.193 66 1HB LYS 8 2HB LYS 8 1.433 -7.143 -7.143 67 2HB LYS 8 1HB LYS 8 0.058 -7.039 -7.039 68 1HG LYS 8 2HG LYS 8 1.409 -8.974 -8.974 69 2HG LYS 8 1HG LYS 8 -0.130 -9.528 -9.528 70 1HD LYS 8 2HD LYS 8 1.537 -9.293 -9.293 71 2HD LYS 8 1HD LYS 8 2.580 -9.969 -9.969 72 1HE LYS 8 2HE LYS 8 1.464 -11.963 -11.963 73 2HE LYS 8 1HE LYS 8 -0.121 -11.182 -11.182 74 1HZ LYS 8 3HZ LYS 8 1.889 -11.302 -11.302 75 2HZ LYS 8 2HZ LYS 8 0.613 -12.413 -12.413 76 3HZ LYS 8 1HZ LYS 8 0.282 -10.769 -10.769 77 H GLY 9 H GLY 9 -2.636 -6.540 -6.540 78 1HA GLY 9 2HA GLY 9 -4.812 -7.893 -7.893 79 2HA GLY 9 1HA GLY 9 -4.005 -9.122 -9.122 80 H ARG 10 H ARG 10 -4.351 -5.568 -5.568 81 HA ARG 10 HA ARG 10 -5.736 -5.871 -5.871 82 1HB ARG 10 2HB ARG 10 -3.872 -4.092 -4.092 83 2HB ARG 10 1HB ARG 10 -3.672 -5.827 -5.827 84 1HG ARG 10 2HG ARG 10 -2.368 -5.901 -5.901 85 2HG ARG 10 1HG ARG 10 -2.506 -4.147 -4.147 86 1HD ARG 10 2HD ARG 10 -0.512 -4.205 -4.205 87 2HD ARG 10 1HD ARG 10 -1.568 -4.425 -4.425 88 HE ARG 10 HE ARG 10 -0.985 -6.924 -6.924 89 1HH1 ARG 10 1HH2 ARG 10 0.115 -4.680 -4.680 90 2HH1 ARG 10 2HH2 ARG 10 1.030 -5.886 -5.886 91 1HH2 ARG 10 1HH1 ARG 10 0.211 -8.450 -8.450 92 2HH2 ARG 10 2HH1 ARG 10 1.083 -7.998 -7.998 93 H THR 11 H THR 11 -6.848 -3.996 -3.996 94 HA THR 11 HA THR 11 -7.318 -1.975 -1.975 95 HB THR 11 HB THR 11 -8.320 -2.170 -2.170 96 HG1 THR 11 1HG THR 11 -9.515 -3.144 -3.144 97 1HG2 THR 11 3HG2 THR 11 -8.950 -0.481 -0.481 98 2HG2 THR 11 2HG2 THR 11 -10.327 -1.058 -1.058 99 3HG2 THR 11 1HG2 THR 11 -9.066 -0.102 -0.102 100 H PHE 12 H PHE 12 -6.291 0.051 0.051 101 HA PHE 12 HA PHE 12 -4.276 0.456 0.456 102 1HB PHE 12 2HB PHE 12 -4.767 1.563 1.563 103 2HB PHE 12 1HB PHE 12 -3.528 2.227 2.227 104 HD1 PHE 12 1HD PHE 12 -4.755 -1.137 -1.137 105 HD2 PHE 12 2HD PHE 12 -1.397 1.323 1.323 106 HE1 PHE 12 1HE PHE 12 -3.229 -2.957 -2.957 107 HE2 PHE 12 2HE PHE 12 0.134 -0.522 -0.522 108 1HZ PHE 12 HZ PHE 12 -0.788 -2.656 -2.656 109 H ARG 13 H ARG 13 -4.312 2.232 2.232 110 HA ARG 13 HA ARG 13 -6.855 3.593 3.593 111 1HB ARG 13 2HB ARG 13 -4.091 3.860 3.860 112 2HB ARG 13 1HB ARG 13 -5.527 4.671 4.671 113 1HG ARG 13 2HG ARG 13 -6.627 2.466 2.466 114 2HG ARG 13 1HG ARG 13 -5.159 1.673 1.673 115 1HD ARG 13 2HD ARG 13 -3.884 2.605 2.605 116 2HD ARG 13 1HD ARG 13 -5.326 3.474 3.474 117 HE ARG 13 HE ARG 13 -5.781 0.611 0.611 118 1HH1 ARG 13 1HH2 ARG 13 -4.696 3.076 3.076 119 2HH1 ARG 13 2HH2 ARG 13 -5.055 2.116 2.116 120 1HH2 ARG 13 1HH1 ARG 13 -6.228 -0.596 -0.596 121 2HH2 ARG 13 2HH1 ARG 13 -5.912 0.059 0.059 122 H ASN 14 H ASN 14 -3.727 4.465 4.465 123 HA ASN 14 HA ASN 14 -4.955 6.947 6.947 124 1HB ASN 14 2HB ASN 14 -3.065 8.280 8.280 125 2HB ASN 14 1HB ASN 14 -3.974 7.512 7.512 126 1HD2 ASN 14 2HD2 ASN 14 -1.305 5.331 5.331 127 2HD2 ASN 14 1HD2 ASN 14 -2.976 5.598 5.598 128 H GLU 15 H GLU 15 -3.530 7.946 7.946 129 HA GLU 15 HA GLU 15 -2.528 6.050 6.050 130 1HB GLU 15 2HB GLU 15 -3.388 8.407 8.407 131 2HB GLU 15 1HB GLU 15 -1.831 8.982 8.982 132 1HG GLU 15 2HG GLU 15 -0.665 7.759 7.759 133 2HG GLU 15 1HG GLU 15 -2.209 7.145 7.145 134 H LYS 16 H LYS 16 -0.886 8.045 8.045 135 HA LYS 16 HA LYS 16 1.807 7.591 7.591 136 1HB LYS 16 2HB LYS 16 0.507 8.932 8.932 137 2HB LYS 16 1HB LYS 16 1.094 7.556 7.556 138 1HG LYS 16 2HG LYS 16 3.366 8.022 8.022 139 2HG LYS 16 1HG LYS 16 2.902 9.159 9.159 140 1HD LYS 16 2HD LYS 16 2.077 9.640 9.640 141 2HD LYS 16 1HD LYS 16 3.681 10.114 10.114 142 1HE LYS 16 2HE LYS 16 1.377 10.911 10.911 143 2HE LYS 16 1HE LYS 16 1.584 11.784 11.784 144 1HZ LYS 16 3HZ LYS 16 3.814 11.257 11.257 145 2HZ LYS 16 2HZ LYS 16 2.904 12.692 12.692 146 3HZ LYS 16 1HZ LYS 16 3.822 12.286 12.286 147 H GLU 17 H GLU 17 -0.343 5.645 5.645 148 HA GLU 17 HA GLU 17 1.531 3.601 3.601 149 1HB GLU 17 2HB GLU 17 -1.181 4.201 4.201 150 2HB GLU 17 1HB GLU 17 -1.209 2.667 2.667 151 1HG GLU 17 2HG GLU 17 0.702 2.051 2.051 152 2HG GLU 17 1HG GLU 17 -0.110 3.291 3.291 153 H LEU 18 H LEU 18 -0.566 4.039 4.039 154 HA LEU 18 HA LEU 18 -0.153 1.559 1.559 155 1HB LEU 18 2HB LEU 18 -1.189 4.198 4.198 156 2HB LEU 18 1HB LEU 18 -0.130 3.786 3.786 157 HG LEU 18 HG LEU 18 -2.296 3.058 3.058 158 1HD1 LEU 18 3HD1 LEU 18 -0.207 1.201 1.201 159 2HD1 LEU 18 2HD1 LEU 18 -1.669 0.366 0.366 160 3HD1 LEU 18 1HD1 LEU 18 -1.587 1.068 1.068 161 1HD2 LEU 18 3HD2 LEU 18 -2.480 2.389 2.389 162 2HD2 LEU 18 2HD2 LEU 18 -3.734 2.928 2.928 163 3HD2 LEU 18 1HD2 LEU 18 -3.263 1.228 1.228 164 H ARG 19 H ARG 19 1.776 4.471 4.471 165 HA ARG 19 HA ARG 19 3.908 3.493 3.493 166 1HB ARG 19 2HB ARG 19 3.073 5.802 5.802 167 2HB ARG 19 1HB ARG 19 3.444 6.042 6.042 168 1HG ARG 19 2HG ARG 19 5.732 6.155 6.155 169 2HG ARG 19 1HG ARG 19 5.650 5.138 5.138 170 1HD ARG 19 2HD ARG 19 4.381 7.076 7.076 171 2HD ARG 19 1HD ARG 19 4.926 8.066 8.066 172 HE ARG 19 HE ARG 19 7.073 6.497 6.497 173 1HH1 ARG 19 1HH2 ARG 19 5.283 9.500 9.500 174 2HH1 ARG 19 2HH2 ARG 19 6.567 10.348 10.348 175 1HH2 ARG 19 1HH1 ARG 19 8.706 7.634 7.634 176 2HH2 ARG 19 2HH1 ARG 19 8.484 9.306 9.306 177 H ASP 20 H ASP 20 3.206 3.633 3.633 178 HA ASP 20 HA ASP 20 6.090 3.240 3.240 179 1HB ASP 20 2HB ASP 20 4.299 4.912 4.912 180 2HB ASP 20 1HB ASP 20 3.908 3.500 3.500 181 H PHE 21 H PHE 21 3.296 1.351 1.351 182 HA PHE 21 HA PHE 21 3.878 -0.695 -0.695 183 1HB PHE 21 2HB PHE 21 1.593 -0.399 -0.399 184 2HB PHE 21 1HB PHE 21 2.031 -0.413 -0.413 185 HD1 PHE 21 2HD PHE 21 2.868 -2.669 -2.669 186 HD2 PHE 21 1HD PHE 21 1.177 -2.295 -2.295 187 HE1 PHE 21 2HE PHE 21 2.588 -5.125 -5.125 188 HE2 PHE 21 1HE PHE 21 0.918 -4.756 -4.756 189 1HZ PHE 21 HZ PHE 21 1.610 -6.176 -6.176 190 H ILE 22 H ILE 22 3.987 -0.471 -0.471 191 HA ILE 22 HA ILE 22 5.310 -2.888 -2.888 192 HB ILE 22 HB ILE 22 5.406 -0.177 -0.177 193 1HG1 ILE 22 2HG1 ILE 22 3.822 -2.668 -2.668 194 2HG1 ILE 22 1HG1 ILE 22 3.186 -1.323 -1.323 195 1HG2 ILE 22 3HG2 ILE 22 7.314 -1.606 -1.606 196 2HG2 ILE 22 2HG2 ILE 22 6.168 -2.878 -2.878 197 3HG2 ILE 22 1HG2 ILE 22 6.150 -1.345 -1.345 198 1HD1 ILE 22 3HD1 ILE 22 4.451 -0.680 -0.680 199 2HD1 ILE 22 2HD1 ILE 22 2.862 -1.445 -1.445 200 3HD1 ILE 22 1HD1 ILE 22 3.086 0.092 0.092 201 H GLU 23 H GLU 23 6.568 0.178 0.178 202 HA GLU 23 HA GLU 23 9.361 -0.316 -0.316 203 1HB GLU 23 2HB GLU 23 7.978 1.800 1.800 204 2HB GLU 23 1HB GLU 23 8.242 1.175 1.175 205 1HG GLU 23 2HG GLU 23 10.452 1.685 1.685 206 2HG GLU 23 1HG GLU 23 10.002 2.805 2.805 207 H LYS 24 H LYS 24 7.111 -1.001 -1.001 208 HA LYS 24 HA LYS 24 9.163 -2.588 -2.588 209 1HB LYS 24 2HB LYS 24 6.310 -1.726 -1.726 210 2HB LYS 24 1HB LYS 24 7.332 -2.628 -2.628 211 1HG LYS 24 2HG LYS 24 9.046 -0.694 -0.694 212 2HG LYS 24 1HG LYS 24 7.642 0.203 0.203 213 1HD LYS 24 2HD LYS 24 7.604 -1.234 -1.234 214 2HD LYS 24 1HD LYS 24 8.217 0.412 0.412 215 1HE LYS 24 2HE LYS 24 5.536 -0.236 -0.236 216 2HE LYS 24 1HE LYS 24 5.663 0.032 0.032 217 1HZ LYS 24 3HZ LYS 24 6.836 2.098 2.098 218 2HZ LYS 24 2HZ LYS 24 6.713 1.850 1.850 219 3HZ LYS 24 1HZ LYS 24 5.315 2.124 2.124 220 H PHE 25 H PHE 25 7.565 -3.286 -3.286 221 HA PHE 25 HA PHE 25 6.771 -6.027 -6.027 222 1HB PHE 25 2HB PHE 25 4.714 -4.873 -4.873 223 2HB PHE 25 1HB PHE 25 5.297 -3.934 -3.934 224 HD1 PHE 25 1HD PHE 25 5.352 -7.599 -7.599 225 HD2 PHE 25 2HD PHE 25 4.006 -4.431 -4.431 226 HE1 PHE 25 1HE PHE 25 4.494 -9.277 -9.277 227 HE2 PHE 25 2HE PHE 25 3.108 -6.119 -6.119 228 1HZ PHE 25 HZ PHE 25 3.354 -8.542 -8.542 229 H LYS 26 H LYS 26 9.301 -5.185 -5.185 230 HA LYS 26 HA LYS 26 9.351 -5.993 -5.993 231 1HB LYS 26 2HB LYS 26 10.799 -4.191 -4.191 232 2HB LYS 26 1HB LYS 26 11.803 -5.615 -5.615 233 1HG LYS 26 2HG LYS 26 11.649 -5.974 -5.974 234 2HG LYS 26 1HG LYS 26 11.080 -4.305 -4.305 235 1HD LYS 26 2HD LYS 26 13.640 -5.106 -5.106 236 2HD LYS 26 1HD LYS 26 13.591 -4.611 -4.611 237 1HE LYS 26 2HE LYS 26 12.171 -2.579 -2.579 238 2HE LYS 26 1HE LYS 26 13.291 -2.963 -2.963 239 1HZ LYS 26 2HZ LYS 26 15.108 -2.961 -2.961 240 2HZ LYS 26 1HZ LYS 26 14.016 -2.450 -2.450 241 3HZ LYS 26 3HZ LYS 26 14.356 -1.442 -1.442 242 H GLY 27 H GLY 27 8.230 -7.941 -7.941 243 1HA GLY 27 2HA GLY 27 8.526 -10.294 -10.294 244 2HA GLY 27 1HA GLY 27 10.269 -10.038 -10.038 245 H ARG 28 H ARG 28 8.223 -7.955 -7.955 246 HA ARG 28 HA ARG 28 7.993 -7.658 -7.658 247 1HB ARG 28 2HB ARG 28 6.930 -10.117 -10.117 248 2HB ARG 28 1HB ARG 28 7.790 -10.505 -10.505 249 1HG ARG 28 2HG ARG 28 6.348 -9.307 -9.307 250 2HG ARG 28 1HG ARG 28 6.164 -8.032 -8.032 251 1HD ARG 28 2HD ARG 28 4.097 -8.928 -8.928 252 2HD ARG 28 1HD ARG 28 4.956 -10.218 -10.218 253 HE ARG 28 HE ARG 28 4.972 -10.672 -10.672 254 1HH1 ARG 28 1HH2 ARG 28 3.000 -10.961 -10.961 255 2HH1 ARG 28 2HH2 ARG 28 2.059 -12.255 -12.255 256 1HH2 ARG 28 1HH1 ARG 28 3.729 -12.342 -12.342 257 2HH2 ARG 28 2HH1 ARG 28 2.465 -13.029 -13.029 Start of MODEL 23 1 1H GLN 1 2HT GLN 1 -11.159 9.595 9.595 2 2H GLN 1 1HT GLN 1 -9.793 10.604 10.604 3 3H GLN 1 3HT GLN 1 -9.908 9.355 9.355 4 HA GLN 1 HA GLN 1 -8.388 8.727 8.727 5 1HB GLN 1 2HB GLN 1 -9.619 10.300 10.300 6 2HB GLN 1 1HB GLN 1 -10.854 9.051 9.051 7 1HG GLN 1 2HG GLN 1 -8.473 7.666 7.666 8 2HG GLN 1 1HG GLN 1 -8.197 9.213 9.213 9 1HE2 GLN 1 2HE2 GLN 1 -10.766 6.545 6.545 10 2HE2 GLN 1 1HE2 GLN 1 -9.909 6.193 6.193 11 H GLN 2 H GLN 2 -8.830 6.971 6.971 12 HA GLN 2 HA GLN 2 -9.792 4.583 4.583 13 1HB GLN 2 2HB GLN 2 -11.824 4.278 4.278 14 2HB GLN 2 1HB GLN 2 -12.007 5.554 5.554 15 1HG GLN 2 2HG GLN 2 -12.294 7.114 7.114 16 2HG GLN 2 1HG GLN 2 -10.817 6.619 6.619 17 1HE2 GLN 2 2HE2 GLN 2 -14.422 5.384 5.384 18 2HE2 GLN 2 1HE2 GLN 2 -14.308 6.344 6.344 19 H TYR 3 H TYR 3 -7.971 3.651 3.651 20 HA TYR 3 HA TYR 3 -7.508 3.820 3.820 21 1HB TYR 3 2HB TYR 3 -5.830 2.903 2.903 22 2HB TYR 3 1HB TYR 3 -5.276 2.878 2.878 23 HD1 TYR 3 2HD TYR 3 -6.736 5.124 5.124 24 HD2 TYR 3 1HD TYR 3 -4.368 4.822 4.822 25 HE1 TYR 3 2HE TYR 3 -6.264 7.537 7.537 26 HE2 TYR 3 1HE TYR 3 -3.870 7.248 7.248 27 HH TYR 3 HH TYR 3 -5.579 9.389 9.389 28 H THR 4 H THR 4 -8.351 2.226 2.226 29 HA THR 4 HA THR 4 -9.309 -0.279 -0.279 30 HB THR 4 HB THR 4 -8.777 0.510 0.510 31 HG1 THR 4 1HG THR 4 -10.385 1.835 1.835 32 1HG2 THR 4 2HG2 THR 4 -10.406 -1.590 -1.590 33 2HG2 THR 4 1HG2 THR 4 -10.996 -0.920 -0.920 34 3HG2 THR 4 3HG2 THR 4 -9.424 -1.718 -1.718 35 H ALA 5 H ALA 5 -6.176 0.723 0.723 36 HA ALA 5 HA ALA 5 -4.923 -1.350 -1.350 37 1HB ALA 5 1HB ALA 5 -4.243 0.706 0.706 38 2HB ALA 5 3HB ALA 5 -3.156 -0.683 -0.683 39 3HB ALA 5 2HB ALA 5 -3.363 0.213 0.213 40 H LYS 6 H LYS 6 -5.842 -3.429 -3.429 41 HA LYS 6 HA LYS 6 -5.482 -4.379 -4.379 42 1HB LYS 6 2HB LYS 6 -6.864 -6.296 -6.296 43 2HB LYS 6 1HB LYS 6 -7.655 -4.747 -4.747 44 1HG LYS 6 2HG LYS 6 -7.497 -4.923 -4.923 45 2HG LYS 6 1HG LYS 6 -5.898 -5.661 -5.661 46 1HD LYS 6 2HD LYS 6 -7.348 -7.667 -7.667 47 2HD LYS 6 1HD LYS 6 -8.578 -6.946 -6.946 48 1HE LYS 6 2HE LYS 6 -5.922 -7.265 -7.265 49 2HE LYS 6 1HE LYS 6 -6.766 -8.779 -8.779 50 1HZ LYS 6 3HZ LYS 6 -8.008 -6.454 -6.454 51 2HZ LYS 6 2HZ LYS 6 -7.443 -7.847 -7.847 52 3HZ LYS 6 1HZ LYS 6 -8.738 -7.955 -7.955 53 H ILE 7 H ILE 7 -3.126 -3.901 -3.901 54 HA ILE 7 HA ILE 7 -1.829 -5.681 -5.681 55 HB ILE 7 HB ILE 7 -0.753 -3.754 -3.754 56 1HG1 ILE 7 2HG1 ILE 7 0.762 -5.953 -5.953 57 2HG1 ILE 7 1HG1 ILE 7 0.803 -5.670 -5.670 58 1HG2 ILE 7 3HG2 ILE 7 -1.565 -4.621 -4.621 59 2HG2 ILE 7 2HG2 ILE 7 -0.043 -3.741 -3.741 60 3HG2 ILE 7 1HG2 ILE 7 -1.530 -3.015 -3.015 61 1HD1 ILE 7 1HD1 ILE 7 1.427 -3.487 -3.487 62 2HD1 ILE 7 3HD1 ILE 7 2.669 -4.595 -4.595 63 3HD1 ILE 7 2HD1 ILE 7 1.818 -3.544 -3.544 64 H LYS 8 H LYS 8 -0.703 -6.286 -6.286 65 HA LYS 8 HA LYS 8 -0.542 -9.100 -9.100 66 1HB LYS 8 2HB LYS 8 0.273 -7.160 -7.160 67 2HB LYS 8 1HB LYS 8 -0.606 -8.394 -8.394 68 1HG LYS 8 2HG LYS 8 1.512 -9.128 -9.128 69 2HG LYS 8 1HG LYS 8 1.930 -8.752 -8.752 70 1HD LYS 8 2HD LYS 8 -0.325 -10.640 -10.640 71 2HD LYS 8 1HD LYS 8 1.227 -11.247 -11.247 72 1HE LYS 8 2HE LYS 8 1.367 -11.842 -11.842 73 2HE LYS 8 1HE LYS 8 2.071 -10.214 -10.214 74 1HZ LYS 8 3HZ LYS 8 -0.843 -10.714 -10.714 75 2HZ LYS 8 2HZ LYS 8 0.182 -10.653 -10.653 76 3HZ LYS 8 1HZ LYS 8 0.001 -9.287 -9.287 77 H GLY 9 H GLY 9 -3.052 -7.016 -7.016 78 1HA GLY 9 2HA GLY 9 -5.334 -8.265 -8.265 79 2HA GLY 9 1HA GLY 9 -4.642 -9.324 -9.324 80 H ARG 10 H ARG 10 -4.464 -5.792 -5.792 81 HA ARG 10 HA ARG 10 -6.100 -5.332 -5.332 82 1HB ARG 10 2HB ARG 10 -4.056 -3.956 -3.956 83 2HB ARG 10 1HB ARG 10 -4.109 -5.698 -5.698 84 1HG ARG 10 2HG ARG 10 -2.605 -6.060 -6.060 85 2HG ARG 10 1HG ARG 10 -2.617 -4.332 -4.332 86 1HD ARG 10 2HD ARG 10 -0.621 -4.627 -4.627 87 2HD ARG 10 1HD ARG 10 -1.786 -4.061 -4.061 88 HE ARG 10 HE ARG 10 -2.127 -6.816 -6.816 89 1HH1 ARG 10 1HH2 ARG 10 0.599 -4.673 -4.673 90 2HH1 ARG 10 2HH2 ARG 10 1.423 -5.784 -5.784 91 1HH2 ARG 10 1HH1 ARG 10 -1.027 -8.219 -8.219 92 2HH2 ARG 10 2HH1 ARG 10 0.515 -7.770 -7.770 93 H THR 11 H THR 11 -7.363 -3.663 -3.663 94 HA THR 11 HA THR 11 -6.417 -1.727 -1.727 95 HB THR 11 HB THR 11 -8.638 -0.623 -0.623 96 HG1 THR 11 1HG THR 11 -9.358 -1.663 -1.663 97 1HG2 THR 11 1HG2 THR 11 -8.112 -2.267 -2.267 98 2HG2 THR 11 3HG2 THR 11 -9.236 -3.278 -3.278 99 3HG2 THR 11 2HG2 THR 11 -9.732 -1.673 -1.673 100 H PHE 12 H PHE 12 -5.713 0.411 0.411 101 HA PHE 12 HA PHE 12 -4.795 0.731 0.731 102 1HB PHE 12 2HB PHE 12 -3.940 1.646 1.646 103 2HB PHE 12 1HB PHE 12 -3.415 2.560 2.560 104 HD1 PHE 12 1HD PHE 12 -3.529 -0.928 -0.928 105 HD2 PHE 12 2HD PHE 12 -1.654 1.791 1.791 106 HE1 PHE 12 1HE PHE 12 -1.728 -2.589 -2.589 107 HE2 PHE 12 2HE PHE 12 0.099 0.111 0.111 108 1HZ PHE 12 HZ PHE 12 0.050 -2.071 -2.071 109 H ARG 13 H ARG 13 -5.004 2.761 2.761 110 HA ARG 13 HA ARG 13 -7.542 4.135 4.135 111 1HB ARG 13 2HB ARG 13 -6.241 3.486 3.486 112 2HB ARG 13 1HB ARG 13 -5.396 5.010 5.010 113 1HG ARG 13 2HG ARG 13 -7.598 6.172 6.172 114 2HG ARG 13 1HG ARG 13 -8.394 4.646 4.646 115 1HD ARG 13 2HD ARG 13 -7.445 4.578 4.578 116 2HD ARG 13 1HD ARG 13 -6.239 5.816 5.816 117 HE ARG 13 HE ARG 13 -8.641 7.091 7.091 118 1HH1 ARG 13 1HH2 ARG 13 -7.334 5.369 5.369 119 2HH1 ARG 13 2HH2 ARG 13 -8.214 6.326 6.326 120 1HH2 ARG 13 1HH1 ARG 13 -9.758 8.301 8.301 121 2HH2 ARG 13 2HH1 ARG 13 -9.571 7.968 7.968 122 H ASN 14 H ASN 14 -4.127 5.249 5.249 123 HA ASN 14 HA ASN 14 -4.896 7.524 7.524 124 1HB ASN 14 2HB ASN 14 -3.111 8.771 8.771 125 2HB ASN 14 1HB ASN 14 -4.289 8.153 8.153 126 1HD2 ASN 14 2HD2 ASN 14 -1.983 5.970 5.970 127 2HD2 ASN 14 1HD2 ASN 14 -3.614 6.405 6.405 128 H GLU 15 H GLU 15 -3.164 8.217 8.217 129 HA GLU 15 HA GLU 15 -1.992 6.093 6.093 130 1HB GLU 15 2HB GLU 15 -2.557 8.405 8.405 131 2HB GLU 15 1HB GLU 15 -1.191 9.010 9.010 132 1HG GLU 15 2HG GLU 15 0.390 7.949 7.949 133 2HG GLU 15 1HG GLU 15 -0.809 6.839 6.839 134 H LYS 16 H LYS 16 -0.637 8.201 8.201 135 HA LYS 16 HA LYS 16 2.091 7.579 7.579 136 1HB LYS 16 2HB LYS 16 0.502 9.050 9.050 137 2HB LYS 16 1HB LYS 16 0.899 7.726 7.726 138 1HG LYS 16 2HG LYS 16 3.245 8.131 8.131 139 2HG LYS 16 1HG LYS 16 3.005 9.222 9.222 140 1HD LYS 16 2HD LYS 16 1.888 10.844 10.844 141 2HD LYS 16 1HD LYS 16 1.960 9.735 9.735 142 1HE LYS 16 2HE LYS 16 4.452 9.798 9.798 143 2HE LYS 16 1HE LYS 16 4.339 10.990 10.990 144 1HZ LYS 16 3HZ LYS 16 3.101 11.276 11.276 145 2HZ LYS 16 2HZ LYS 16 4.519 12.063 12.063 146 3HZ LYS 16 1HZ LYS 16 3.033 12.415 12.415 147 H GLU 17 H GLU 17 -0.359 5.870 5.870 148 HA GLU 17 HA GLU 17 1.443 3.780 3.780 149 1HB GLU 17 2HB GLU 17 -0.823 4.538 4.538 150 2HB GLU 17 1HB GLU 17 -1.570 3.604 3.604 151 1HG GLU 17 2HG GLU 17 -1.490 2.061 2.061 152 2HG GLU 17 1HG GLU 17 -0.040 1.669 1.669 153 H LEU 18 H LEU 18 -0.886 4.083 4.083 154 HA LEU 18 HA LEU 18 -0.572 1.459 1.459 155 1HB LEU 18 2HB LEU 18 -2.364 2.963 2.963 156 2HB LEU 18 1HB LEU 18 -1.208 4.186 4.186 157 HG LEU 18 HG LEU 18 -0.411 2.697 2.697 158 1HD1 LEU 18 3HD1 LEU 18 -0.899 0.561 0.561 159 2HD1 LEU 18 2HD1 LEU 18 -2.612 0.813 0.813 160 3HD1 LEU 18 1HD1 LEU 18 -1.484 0.560 0.560 161 1HD2 LEU 18 3HD2 LEU 18 -3.343 3.318 3.318 162 2HD2 LEU 18 2HD2 LEU 18 -2.120 4.090 4.090 163 3HD2 LEU 18 1HD2 LEU 18 -2.725 2.488 2.488 164 H ARG 19 H ARG 19 1.439 4.320 4.320 165 HA ARG 19 HA ARG 19 3.238 3.255 3.255 166 1HB ARG 19 2HB ARG 19 2.534 5.631 5.631 167 2HB ARG 19 1HB ARG 19 3.221 5.806 5.806 168 1HG ARG 19 2HG ARG 19 5.441 5.500 5.500 169 2HG ARG 19 1HG ARG 19 4.881 4.869 4.869 170 1HD ARG 19 2HD ARG 19 3.708 7.250 7.250 171 2HD ARG 19 1HD ARG 19 4.998 7.708 7.708 172 HE ARG 19 HE ARG 19 6.041 6.098 6.098 173 1HH1 ARG 19 1HH2 ARG 19 4.988 9.331 9.331 174 2HH1 ARG 19 2HH2 ARG 19 5.981 10.070 10.070 175 1HH2 ARG 19 1HH1 ARG 19 7.309 7.097 7.097 176 2HH2 ARG 19 2HH1 ARG 19 7.284 8.820 8.820 177 H ASP 20 H ASP 20 2.946 3.419 3.419 178 HA ASP 20 HA ASP 20 5.836 3.037 3.037 179 1HB ASP 20 2HB ASP 20 4.126 4.358 4.358 180 2HB ASP 20 1HB ASP 20 3.579 2.784 2.784 181 H PHE 21 H PHE 21 3.153 0.958 0.958 182 HA PHE 21 HA PHE 21 4.212 -1.319 -1.319 183 1HB PHE 21 2HB PHE 21 1.822 -1.247 -1.247 184 2HB PHE 21 1HB PHE 21 1.980 -0.910 -0.910 185 HD1 PHE 21 1HD PHE 21 4.143 -3.441 -3.441 186 HD2 PHE 21 2HD PHE 21 0.514 -2.781 -2.781 187 HE1 PHE 21 1HE PHE 21 4.057 -5.836 -5.836 188 HE2 PHE 21 2HE PHE 21 0.431 -5.206 -5.206 189 1HZ PHE 21 HZ PHE 21 2.198 -6.735 -6.735 190 H ILE 22 H ILE 22 3.868 -0.473 -0.473 191 HA ILE 22 HA ILE 22 5.378 -2.643 -2.643 192 HB ILE 22 HB ILE 22 4.755 0.117 0.117 193 1HG1 ILE 22 2HG1 ILE 22 3.577 -1.625 -1.625 194 2HG1 ILE 22 1HG1 ILE 22 3.665 -2.635 -2.635 195 1HG2 ILE 22 1HG2 ILE 22 6.592 -1.917 -1.917 196 2HG2 ILE 22 3HG2 ILE 22 5.453 -1.150 -1.150 197 3HG2 ILE 22 2HG2 ILE 22 6.595 -0.163 -0.163 198 1HD1 ILE 22 1HD1 ILE 22 2.678 0.175 0.175 199 2HD1 ILE 22 3HD1 ILE 22 1.591 -1.037 -1.037 200 3HD1 ILE 22 2HD1 ILE 22 2.260 -1.256 -1.256 201 H GLU 23 H GLU 23 6.386 0.371 0.371 202 HA GLU 23 HA GLU 23 9.137 0.343 0.343 203 1HB GLU 23 2HB GLU 23 7.845 2.278 2.278 204 2HB GLU 23 1HB GLU 23 7.881 1.448 1.448 205 1HG GLU 23 2HG GLU 23 10.347 1.471 1.471 206 2HG GLU 23 1HG GLU 23 10.318 2.295 2.295 207 H LYS 24 H LYS 24 7.317 -1.038 -1.038 208 HA LYS 24 HA LYS 24 9.745 -2.391 -2.391 209 1HB LYS 24 2HB LYS 24 8.102 -1.001 -1.001 210 2HB LYS 24 1HB LYS 24 6.912 -2.269 -2.269 211 1HG LYS 24 2HG LYS 24 9.010 -3.771 -3.771 212 2HG LYS 24 1HG LYS 24 9.298 -2.286 -2.286 213 1HD LYS 24 2HD LYS 24 7.837 -3.288 -3.288 214 2HD LYS 24 1HD LYS 24 6.654 -2.510 -2.510 215 1HE LYS 24 2HE LYS 24 5.907 -4.504 -4.504 216 2HE LYS 24 1HE LYS 24 7.551 -5.154 -5.154 217 1HZ LYS 24 1HZ LYS 24 7.637 -5.415 -5.415 218 2HZ LYS 24 3HZ LYS 24 6.057 -4.816 -4.816 219 3HZ LYS 24 2HZ LYS 24 6.333 -6.294 -6.294 220 H PHE 25 H PHE 25 7.958 -3.093 -3.093 221 HA PHE 25 HA PHE 25 7.038 -5.827 -5.827 222 1HB PHE 25 2HB PHE 25 5.482 -4.277 -4.277 223 2HB PHE 25 1HB PHE 25 6.636 -3.928 -3.928 224 HD1 PHE 25 2HD PHE 25 5.958 -7.350 -7.350 225 HD2 PHE 25 1HD PHE 25 5.266 -4.459 -4.459 226 HE1 PHE 25 2HE PHE 25 4.964 -9.124 -9.124 227 HE2 PHE 25 1HE PHE 25 4.269 -6.237 -6.237 228 1HZ PHE 25 HZ PHE 25 4.118 -8.568 -8.568 229 H LYS 26 H LYS 26 9.843 -4.459 -4.459 230 HA LYS 26 HA LYS 26 11.716 -5.336 -5.336 231 1HB LYS 26 2HB LYS 26 10.425 -7.478 -7.478 232 2HB LYS 26 1HB LYS 26 10.606 -8.025 -8.025 233 1HG LYS 26 2HG LYS 26 12.694 -8.635 -8.635 234 2HG LYS 26 1HG LYS 26 13.066 -6.930 -6.930 235 1HD LYS 26 2HD LYS 26 13.840 -7.370 -7.370 236 2HD LYS 26 1HD LYS 26 12.273 -6.598 -6.598 237 1HE LYS 26 2HE LYS 26 11.892 -8.428 -8.428 238 2HE LYS 26 1HE LYS 26 11.526 -9.227 -9.227 239 1HZ LYS 26 2HZ LYS 26 14.273 -9.010 -9.010 240 2HZ LYS 26 1HZ LYS 26 13.273 -10.352 -10.352 241 3HZ LYS 26 3HZ LYS 26 13.747 -9.972 -9.972 242 H GLY 27 H GLY 27 9.351 -4.215 -4.215 243 1HA GLY 27 2HA GLY 27 9.826 -5.399 -5.399 244 2HA GLY 27 1HA GLY 27 8.183 -5.040 -5.040 245 H ARG 28 H ARG 28 8.536 -2.633 -2.633 246 HA ARG 28 HA ARG 28 8.587 -0.321 -0.321 247 1HB ARG 28 2HB ARG 28 11.028 -1.054 -1.054 248 2HB ARG 28 1HB ARG 28 11.017 -1.063 -1.063 249 1HG ARG 28 2HG ARG 28 10.801 1.240 1.240 250 2HG ARG 28 1HG ARG 28 10.004 1.371 1.371 251 1HD ARG 28 2HD ARG 28 12.091 1.015 1.015 252 2HD ARG 28 1HD ARG 28 12.931 0.628 0.628 253 HE ARG 28 HE ARG 28 11.613 3.221 3.221 254 1HH1 ARG 28 1HH2 ARG 28 14.497 1.545 1.545 255 2HH1 ARG 28 2HH2 ARG 28 15.467 2.975 2.975 256 1HH2 ARG 28 1HH1 ARG 28 12.905 5.039 5.039 257 2HH2 ARG 28 2HH1 ARG 28 14.579 4.932 4.932 Start of MODEL 24 1 1H GLN 1 2HT GLN 1 -12.812 3.666 3.666 2 2H GLN 1 1HT GLN 1 -12.487 4.052 4.052 3 3H GLN 1 3HT GLN 1 -14.089 3.845 3.845 4 HA GLN 1 HA GLN 1 -13.959 5.815 5.815 5 1HB GLN 1 2HB GLN 1 -14.323 5.652 5.652 6 2HB GLN 1 1HB GLN 1 -12.811 6.559 6.559 7 1HG GLN 1 2HG GLN 1 -13.752 8.329 8.329 8 2HG GLN 1 1HG GLN 1 -15.219 7.392 7.392 9 1HE2 GLN 1 2HE2 GLN 1 -14.673 9.135 9.135 10 2HE2 GLN 1 1HE2 GLN 1 -13.322 8.833 8.833 11 H GLN 2 H GLN 2 -10.987 5.436 5.436 12 HA GLN 2 HA GLN 2 -9.515 7.409 7.409 13 1HB GLN 2 2HB GLN 2 -8.937 5.520 5.520 14 2HB GLN 2 1HB GLN 2 -7.637 6.427 6.427 15 1HG GLN 2 2HG GLN 2 -10.097 7.918 7.918 16 2HG GLN 2 1HG GLN 2 -8.963 7.434 7.434 17 1HE2 GLN 2 2HE2 GLN 2 -8.002 10.783 10.783 18 2HE2 GLN 2 1HE2 GLN 2 -9.495 10.204 10.204 19 H TYR 3 H TYR 3 -8.177 4.192 4.192 20 HA TYR 3 HA TYR 3 -7.769 3.786 3.786 21 1HB TYR 3 2HB TYR 3 -5.922 3.840 3.840 22 2HB TYR 3 1HB TYR 3 -5.613 2.622 2.622 23 HD1 TYR 3 1HD TYR 3 -6.544 6.241 6.241 24 HD2 TYR 3 2HD TYR 3 -4.272 3.209 3.209 25 HE1 TYR 3 1HE TYR 3 -5.616 7.963 7.963 26 HE2 TYR 3 2HE TYR 3 -3.313 4.939 4.939 27 HH TYR 3 HH TYR 3 -4.590 7.863 7.863 28 H THR 4 H THR 4 -9.024 2.074 2.074 29 HA THR 4 HA THR 4 -9.359 -0.195 -0.195 30 HB THR 4 HB THR 4 -10.593 0.421 0.421 31 HG1 THR 4 1HG THR 4 -12.161 1.418 1.418 32 1HG2 THR 4 2HG2 THR 4 -10.978 -1.716 -1.716 33 2HG2 THR 4 1HG2 THR 4 -12.406 -1.109 -1.109 34 3HG2 THR 4 3HG2 THR 4 -11.078 -1.816 -1.816 35 H ALA 5 H ALA 5 -7.255 0.684 0.684 36 HA ALA 5 HA ALA 5 -6.929 -1.467 -1.467 37 1HB ALA 5 3HB ALA 5 -5.613 0.832 0.832 38 2HB ALA 5 2HB ALA 5 -4.465 -0.346 -0.346 39 3HB ALA 5 1HB ALA 5 -4.948 -0.417 -0.417 40 H LYS 6 H LYS 6 -7.057 -3.588 -3.588 41 HA LYS 6 HA LYS 6 -5.703 -4.452 -4.452 42 1HB LYS 6 2HB LYS 6 -7.990 -5.171 -5.171 43 2HB LYS 6 1HB LYS 6 -6.883 -6.393 -6.393 44 1HG LYS 6 2HG LYS 6 -6.189 -6.855 -6.855 45 2HG LYS 6 1HG LYS 6 -7.513 -5.810 -5.810 46 1HD LYS 6 2HD LYS 6 -9.130 -7.317 -7.317 47 2HD LYS 6 1HD LYS 6 -8.181 -7.935 -7.935 48 1HE LYS 6 2HE LYS 6 -7.016 -8.475 -8.475 49 2HE LYS 6 1HE LYS 6 -8.536 -9.321 -9.321 50 1HZ LYS 6 2HZ LYS 6 -6.243 -9.182 -9.182 51 2HZ LYS 6 1HZ LYS 6 -6.527 -10.493 -10.493 52 3HZ LYS 6 3HZ LYS 6 -7.652 -10.115 -10.115 53 H ILE 7 H ILE 7 -3.693 -3.535 -3.535 54 HA ILE 7 HA ILE 7 -2.544 -5.014 -5.014 55 HB ILE 7 HB ILE 7 -1.692 -2.895 -2.895 56 1HG1 ILE 7 2HG1 ILE 7 0.452 -4.885 -4.885 57 2HG1 ILE 7 1HG1 ILE 7 -0.005 -4.485 -4.485 58 1HG2 ILE 7 1HG2 ILE 7 -1.886 -3.910 -3.910 59 2HG2 ILE 7 3HG2 ILE 7 -0.295 -3.201 -3.201 60 3HG2 ILE 7 2HG2 ILE 7 -1.749 -2.242 -2.242 61 1HD1 ILE 7 2HD1 ILE 7 1.007 -2.512 -2.512 62 2HD1 ILE 7 1HD1 ILE 7 1.956 -3.175 -3.175 63 3HD1 ILE 7 3HD1 ILE 7 0.574 -2.130 -2.130 64 H LYS 8 H LYS 8 -0.618 -5.388 -5.388 65 HA LYS 8 HA LYS 8 -0.056 -8.115 -8.115 66 1HB LYS 8 2HB LYS 8 1.328 -6.571 -6.571 67 2HB LYS 8 1HB LYS 8 0.060 -6.502 -6.502 68 1HG LYS 8 2HG LYS 8 1.803 -8.098 -8.098 69 2HG LYS 8 1HG LYS 8 0.287 -8.943 -8.943 70 1HD LYS 8 2HD LYS 8 1.060 -9.887 -9.887 71 2HD LYS 8 1HD LYS 8 2.262 -8.622 -8.622 72 1HE LYS 8 2HE LYS 8 3.517 -9.511 -9.511 73 2HE LYS 8 1HE LYS 8 2.382 -10.876 -10.876 74 1HZ LYS 8 1HZ LYS 8 3.964 -10.038 -10.038 75 2HZ LYS 8 3HZ LYS 8 4.372 -11.334 -11.334 76 3HZ LYS 8 2HZ LYS 8 2.938 -11.388 -11.388 77 H GLY 9 H GLY 9 -2.775 -6.570 -6.570 78 1HA GLY 9 2HA GLY 9 -4.750 -8.241 -8.241 79 2HA GLY 9 1HA GLY 9 -3.696 -9.152 -9.152 80 H ARG 10 H ARG 10 -4.697 -5.710 -5.710 81 HA ARG 10 HA ARG 10 -5.964 -5.655 -5.655 82 1HB ARG 10 2HB ARG 10 -4.150 -4.057 -4.057 83 2HB ARG 10 1HB ARG 10 -3.801 -5.786 -5.786 84 1HG ARG 10 2HG ARG 10 -2.958 -4.601 -4.601 85 2HG ARG 10 1HG ARG 10 -2.250 -3.721 -3.721 86 1HD ARG 10 2HD ARG 10 -2.106 -6.733 -6.733 87 2HD ARG 10 1HD ARG 10 -0.778 -5.585 -5.585 88 HE ARG 10 HE ARG 10 -1.607 -4.998 -4.998 89 1HH1 ARG 10 1HH2 ARG 10 -0.701 -7.973 -7.973 90 2HH1 ARG 10 2HH2 ARG 10 -0.094 -8.688 -8.688 91 1HH2 ARG 10 1HH1 ARG 10 -0.808 -5.963 -5.963 92 2HH2 ARG 10 2HH1 ARG 10 -0.153 -7.565 -7.565 93 H THR 11 H THR 11 -7.178 -3.816 -3.816 94 HA THR 11 HA THR 11 -7.180 -1.802 -1.802 95 HB THR 11 HB THR 11 -9.288 -2.639 -2.639 96 HG1 THR 11 1HG THR 11 -10.164 -0.707 -0.707 97 1HG2 THR 11 2HG2 THR 11 -7.854 -2.481 -2.481 98 2HG2 THR 11 1HG2 THR 11 -9.122 -1.264 -1.264 99 3HG2 THR 11 3HG2 THR 11 -9.542 -2.944 -2.944 100 H PHE 12 H PHE 12 -5.946 0.097 0.097 101 HA PHE 12 HA PHE 12 -4.411 0.459 0.459 102 1HB PHE 12 2HB PHE 12 -4.371 1.632 1.632 103 2HB PHE 12 1HB PHE 12 -3.307 2.214 2.214 104 HD1 PHE 12 2HD PHE 12 -4.448 -1.075 -1.075 105 HD2 PHE 12 1HD PHE 12 -1.223 1.213 1.213 106 HE1 PHE 12 2HE PHE 12 -2.912 -2.938 -2.938 107 HE2 PHE 12 1HE PHE 12 0.320 -0.681 -0.681 108 1HZ PHE 12 HZ PHE 12 -0.523 -2.755 -2.755 109 H ARG 13 H ARG 13 -4.553 2.262 2.262 110 HA ARG 13 HA ARG 13 -7.077 3.659 3.659 111 1HB ARG 13 2HB ARG 13 -5.550 3.038 3.038 112 2HB ARG 13 1HB ARG 13 -4.396 4.238 4.238 113 1HG ARG 13 2HG ARG 13 -6.261 5.958 5.958 114 2HG ARG 13 1HG ARG 13 -7.185 4.726 4.726 115 1HD ARG 13 2HD ARG 13 -5.596 4.624 4.624 116 2HD ARG 13 1HD ARG 13 -4.382 5.516 5.516 117 HE ARG 13 HE ARG 13 -6.509 7.262 7.262 118 1HH1 ARG 13 1HH2 ARG 13 -4.798 5.502 5.502 119 2HH1 ARG 13 2HH2 ARG 13 -5.104 6.707 6.707 120 1HH2 ARG 13 1HH1 ARG 13 -6.876 8.799 8.799 121 2HH2 ARG 13 2HH1 ARG 13 -6.267 8.555 8.555 122 H ASN 14 H ASN 14 -3.991 4.398 4.398 123 HA ASN 14 HA ASN 14 -5.155 6.723 6.723 124 1HB ASN 14 2HB ASN 14 -3.506 8.307 8.307 125 2HB ASN 14 1HB ASN 14 -4.560 7.625 7.625 126 1HD2 ASN 14 2HD2 ASN 14 -1.840 6.347 6.347 127 2HD2 ASN 14 1HD2 ASN 14 -3.447 6.892 6.892 128 H GLU 15 H GLU 15 -3.447 7.727 7.727 129 HA GLU 15 HA GLU 15 -2.147 5.736 5.736 130 1HB GLU 15 2HB GLU 15 -2.914 8.185 8.185 131 2HB GLU 15 1HB GLU 15 -1.300 8.618 8.618 132 1HG GLU 15 2HG GLU 15 -0.291 7.141 7.141 133 2HG GLU 15 1HG GLU 15 -1.894 6.651 6.651 134 H LYS 16 H LYS 16 -0.842 7.975 7.975 135 HA LYS 16 HA LYS 16 1.901 7.525 7.525 136 1HB LYS 16 2HB LYS 16 0.512 9.031 9.031 137 2HB LYS 16 1HB LYS 16 0.465 7.638 7.638 138 1HG LYS 16 2HG LYS 16 2.760 7.692 7.692 139 2HG LYS 16 1HG LYS 16 3.100 8.530 8.530 140 1HD LYS 16 2HD LYS 16 2.424 10.612 10.612 141 2HD LYS 16 1HD LYS 16 1.485 9.880 9.880 142 1HE LYS 16 2HE LYS 16 3.943 8.921 8.921 143 2HE LYS 16 1HE LYS 16 4.396 10.465 10.465 144 1HZ LYS 16 2HZ LYS 16 2.758 11.583 11.583 145 2HZ LYS 16 1HZ LYS 16 2.329 10.111 10.111 146 3HZ LYS 16 3HZ LYS 16 3.877 10.758 10.758 147 H GLU 17 H GLU 17 -0.412 5.566 5.566 148 HA GLU 17 HA GLU 17 1.507 3.650 3.650 149 1HB GLU 17 2HB GLU 17 -1.338 4.114 4.114 150 2HB GLU 17 1HB GLU 17 -1.059 2.431 2.431 151 1HG GLU 17 2HG GLU 17 -0.112 1.907 1.907 152 2HG GLU 17 1HG GLU 17 0.560 3.522 3.522 153 H LEU 18 H LEU 18 -0.512 3.794 3.794 154 HA LEU 18 HA LEU 18 0.158 1.252 1.252 155 1HB LEU 18 2HB LEU 18 -1.484 3.276 3.276 156 2HB LEU 18 1HB LEU 18 -0.138 3.706 3.706 157 HG LEU 18 HG LEU 18 -0.196 1.244 1.244 158 1HD1 LEU 18 3HD1 LEU 18 -2.741 1.476 1.476 159 2HD1 LEU 18 2HD1 LEU 18 -2.656 0.396 0.396 160 3HD1 LEU 18 1HD1 LEU 18 -1.567 0.160 0.160 161 1HD2 LEU 18 2HD2 LEU 18 -1.323 3.504 3.504 162 2HD2 LEU 18 1HD2 LEU 18 -1.402 1.936 1.936 163 3HD2 LEU 18 3HD2 LEU 18 -2.754 2.490 2.490 164 H ARG 19 H ARG 19 1.970 4.213 4.213 165 HA ARG 19 HA ARG 19 4.108 3.333 3.333 166 1HB ARG 19 2HB ARG 19 3.230 5.872 5.872 167 2HB ARG 19 1HB ARG 19 4.892 5.728 5.728 168 1HG ARG 19 2HG ARG 19 2.843 4.827 4.827 169 2HG ARG 19 1HG ARG 19 2.800 6.550 6.550 170 1HD ARG 19 2HD ARG 19 5.178 6.769 6.769 171 2HD ARG 19 1HD ARG 19 5.274 5.026 5.026 172 HE ARG 19 HE ARG 19 3.120 5.906 5.906 173 1HH1 ARG 19 1HH2 ARG 19 6.518 6.703 6.703 174 2HH1 ARG 19 2HH2 ARG 19 6.629 7.158 7.158 175 1HH2 ARG 19 1HH1 ARG 19 3.308 6.506 6.506 176 2HH2 ARG 19 2HH1 ARG 19 4.832 7.049 7.049 177 H ASP 20 H ASP 20 3.355 3.620 3.620 178 HA ASP 20 HA ASP 20 6.215 3.350 3.350 179 1HB ASP 20 2HB ASP 20 4.316 4.856 4.856 180 2HB ASP 20 1HB ASP 20 3.866 3.372 3.372 181 H PHE 21 H PHE 21 3.372 1.379 1.379 182 HA PHE 21 HA PHE 21 4.176 -0.781 -0.781 183 1HB PHE 21 2HB PHE 21 1.852 -0.552 -0.552 184 2HB PHE 21 1HB PHE 21 2.209 -0.411 -0.411 185 HD1 PHE 21 1HD PHE 21 3.183 -2.835 -2.835 186 HD2 PHE 21 2HD PHE 21 1.473 -2.253 -2.253 187 HE1 PHE 21 1HE PHE 21 3.017 -5.284 -5.284 188 HE2 PHE 21 2HE PHE 21 1.313 -4.711 -4.711 189 1HZ PHE 21 HZ PHE 21 2.076 -6.231 -6.231 190 H ILE 22 H ILE 22 4.290 -0.155 -0.155 191 HA ILE 22 HA ILE 22 5.553 -2.536 -2.536 192 HB ILE 22 HB ILE 22 5.803 0.307 0.307 193 1HG1 ILE 22 2HG1 ILE 22 3.478 -0.601 -0.601 194 2HG1 ILE 22 1HG1 ILE 22 4.000 -0.239 -0.239 195 1HG2 ILE 22 2HG2 ILE 22 6.506 -2.303 -2.303 196 2HG2 ILE 22 1HG2 ILE 22 6.345 -0.772 -0.772 197 3HG2 ILE 22 3HG2 ILE 22 7.595 -0.966 -0.966 198 1HD1 ILE 22 2HD1 ILE 22 4.775 -2.918 -2.918 199 2HD1 ILE 22 1HD1 ILE 22 3.123 -2.754 -2.754 200 3HD1 ILE 22 3HD1 ILE 22 3.503 -2.354 -2.354 201 H GLU 23 H GLU 23 6.850 0.340 0.340 202 HA GLU 23 HA GLU 23 9.639 -0.082 -0.082 203 1HB GLU 23 2HB GLU 23 8.512 1.979 1.979 204 2HB GLU 23 1HB GLU 23 8.226 1.109 1.109 205 1HG GLU 23 2HG GLU 23 10.736 0.700 0.700 206 2HG GLU 23 1HG GLU 23 10.891 1.853 1.853 207 H LYS 24 H LYS 24 7.461 -1.078 -1.078 208 HA LYS 24 HA LYS 24 9.506 -2.805 -2.805 209 1HB LYS 24 2HB LYS 24 7.883 -1.491 -1.491 210 2HB LYS 24 1HB LYS 24 6.544 -2.319 -2.319 211 1HG LYS 24 2HG LYS 24 7.108 -4.409 -4.409 212 2HG LYS 24 1HG LYS 24 8.680 -3.812 -3.812 213 1HD LYS 24 2HD LYS 24 7.309 -3.765 -3.765 214 2HD LYS 24 1HD LYS 24 7.385 -2.091 -2.091 215 1HE LYS 24 2HE LYS 24 5.089 -2.261 -2.261 216 2HE LYS 24 1HE LYS 24 5.216 -2.926 -2.926 217 1HZ LYS 24 1HZ LYS 24 5.366 -4.515 -4.515 218 2HZ LYS 24 3HZ LYS 24 4.010 -4.431 -4.431 219 3HZ LYS 24 2HZ LYS 24 5.452 -5.133 -5.133 220 H PHE 25 H PHE 25 7.752 -3.142 -3.142 221 HA PHE 25 HA PHE 25 7.361 -6.070 -6.070 222 1HB PHE 25 2HB PHE 25 5.197 -5.095 -5.095 223 2HB PHE 25 1HB PHE 25 5.663 -3.863 -3.863 224 HD1 PHE 25 2HD PHE 25 6.094 -7.573 -7.573 225 HD2 PHE 25 1HD PHE 25 4.368 -4.117 -4.117 226 HE1 PHE 25 2HE PHE 25 5.339 -8.988 -8.988 227 HE2 PHE 25 1HE PHE 25 3.585 -5.540 -5.540 228 1HZ PHE 25 HZ PHE 25 4.068 -7.978 -7.978 229 H LYS 26 H LYS 26 9.768 -4.788 -4.788 230 HA LYS 26 HA LYS 26 9.828 -5.017 -5.017 231 1HB LYS 26 2HB LYS 26 11.186 -3.509 -3.509 232 2HB LYS 26 1HB LYS 26 12.360 -4.746 -4.746 233 1HG LYS 26 2HG LYS 26 12.711 -2.932 -2.932 234 2HG LYS 26 1HG LYS 26 11.854 -4.172 -4.172 235 1HD LYS 26 2HD LYS 26 9.996 -2.887 -2.887 236 2HD LYS 26 1HD LYS 26 10.077 -2.289 -2.289 237 1HE LYS 26 2HE LYS 26 10.573 -0.331 -0.331 238 2HE LYS 26 1HE LYS 26 12.211 -0.988 -0.988 239 1HZ LYS 26 3HZ LYS 26 10.414 -1.536 -1.536 240 2HZ LYS 26 2HZ LYS 26 11.708 -0.437 -0.437 241 3HZ LYS 26 1HZ LYS 26 12.003 -2.097 -2.097 242 H GLY 27 H GLY 27 8.947 -7.283 -7.283 243 1HA GLY 27 2HA GLY 27 9.458 -9.578 -9.578 244 2HA GLY 27 1HA GLY 27 11.181 -9.185 -9.185 245 H ARG 28 H ARG 28 8.900 -7.788 -7.788 246 HA ARG 28 HA ARG 28 8.730 -7.910 -7.910 247 1HB ARG 28 2HB ARG 28 8.297 -10.451 -10.451 248 2HB ARG 28 1HB ARG 28 9.201 -10.756 -10.756 249 1HG ARG 28 2HG ARG 28 7.547 -9.775 -9.775 250 2HG ARG 28 1HG ARG 28 6.817 -8.913 -8.913 251 1HD ARG 28 2HD ARG 28 5.304 -10.678 -10.678 252 2HD ARG 28 1HD ARG 28 6.451 -11.404 -11.404 253 HE ARG 28 HE ARG 28 7.145 -12.851 -12.851 254 1HH1 ARG 28 1HH2 ARG 28 5.611 -10.026 -10.026 255 2HH1 ARG 28 2HH2 ARG 28 5.731 -10.628 -10.628 256 1HH2 ARG 28 1HH1 ARG 28 7.276 -13.592 -13.592 257 2HH2 ARG 28 2HH1 ARG 28 6.661 -12.625 -12.625 Start of MODEL 25 1 1H GLN 1 1HT GLN 1 -13.491 8.287 8.287 2 2H GLN 1 3HT GLN 1 -13.863 8.263 8.263 3 3H GLN 1 2HT GLN 1 -14.765 7.317 7.317 4 HA GLN 1 HA GLN 1 -12.888 5.899 5.899 5 1HB GLN 1 2HB GLN 1 -13.933 6.516 6.516 6 2HB GLN 1 1HB GLN 1 -12.539 5.437 5.437 7 1HG GLN 1 2HG GLN 1 -13.770 4.054 4.054 8 2HG GLN 1 1HG GLN 1 -15.188 5.068 5.068 9 1HE2 GLN 1 2HE2 GLN 1 -15.112 2.011 2.011 10 2HE2 GLN 1 1HE2 GLN 1 -14.811 2.142 2.142 11 H GLN 2 H GLN 2 -10.637 5.416 5.416 12 HA GLN 2 HA GLN 2 -9.020 7.722 7.722 13 1HB GLN 2 2HB GLN 2 -9.045 6.258 6.258 14 2HB GLN 2 1HB GLN 2 -7.439 6.500 6.500 15 1HG GLN 2 2HG GLN 2 -7.611 8.513 8.513 16 2HG GLN 2 1HG GLN 2 -8.459 8.968 8.968 17 1HE2 GLN 2 2HE2 GLN 2 -10.572 9.733 9.733 18 2HE2 GLN 2 1HE2 GLN 2 -8.963 10.106 10.106 19 H TYR 3 H TYR 3 -7.943 4.531 4.531 20 HA TYR 3 HA TYR 3 -7.040 3.925 3.925 21 1HB TYR 3 2HB TYR 3 -5.663 4.007 4.007 22 2HB TYR 3 1HB TYR 3 -5.184 2.721 2.721 23 HD1 TYR 3 1HD TYR 3 -5.939 6.383 6.383 24 HD2 TYR 3 2HD TYR 3 -3.582 3.186 3.186 25 HE1 TYR 3 1HE TYR 3 -4.700 8.019 8.019 26 HE2 TYR 3 2HE TYR 3 -2.311 4.826 4.826 27 HH TYR 3 HH TYR 3 -2.851 7.202 7.202 28 H THR 4 H THR 4 -8.384 2.335 2.335 29 HA THR 4 HA THR 4 -9.125 0.149 0.149 30 HB THR 4 HB THR 4 -10.159 0.901 0.901 31 HG1 THR 4 1HG THR 4 -11.218 1.400 1.400 32 1HG2 THR 4 2HG2 THR 4 -10.787 -1.247 -1.247 33 2HG2 THR 4 1HG2 THR 4 -12.170 -0.437 -0.437 34 3HG2 THR 4 3HG2 THR 4 -10.969 -1.229 -1.229 35 H ALA 5 H ALA 5 -7.059 0.808 0.808 36 HA ALA 5 HA ALA 5 -6.934 -1.645 -1.645 37 1HB ALA 5 2HB ALA 5 -5.746 0.753 0.753 38 2HB ALA 5 1HB ALA 5 -4.422 -0.137 -0.137 39 3HB ALA 5 3HB ALA 5 -5.084 -0.680 -0.680 40 H LYS 6 H LYS 6 -7.003 -3.468 -3.468 41 HA LYS 6 HA LYS 6 -5.180 -3.770 -3.770 42 1HB LYS 6 2HB LYS 6 -7.487 -4.782 -4.782 43 2HB LYS 6 1HB LYS 6 -6.793 -5.854 -5.854 44 1HG LYS 6 2HG LYS 6 -5.331 -6.874 -6.874 45 2HG LYS 6 1HG LYS 6 -5.693 -5.643 -5.643 46 1HD LYS 6 2HD LYS 6 -7.994 -7.190 -7.190 47 2HD LYS 6 1HD LYS 6 -6.908 -8.033 -8.033 48 1HE LYS 6 2HE LYS 6 -7.178 -5.880 -5.880 49 2HE LYS 6 1HE LYS 6 -8.652 -5.638 -5.638 50 1HZ LYS 6 1HZ LYS 6 -7.949 -8.230 -8.230 51 2HZ LYS 6 3HZ LYS 6 -8.928 -7.075 -7.075 52 3HZ LYS 6 2HZ LYS 6 -9.433 -7.782 -7.782 53 H ILE 7 H ILE 7 -3.217 -4.908 -4.908 54 HA ILE 7 HA ILE 7 -2.248 -5.903 -5.903 55 HB ILE 7 HB ILE 7 -0.061 -5.322 -5.322 56 1HG1 ILE 7 2HG1 ILE 7 -2.014 -3.021 -3.021 57 2HG1 ILE 7 1HG1 ILE 7 -1.566 -3.761 -3.761 58 1HG2 ILE 7 3HG2 ILE 7 -0.522 -5.236 -5.236 59 2HG2 ILE 7 2HG2 ILE 7 -0.766 -3.527 -3.527 60 3HG2 ILE 7 1HG2 ILE 7 0.772 -4.299 -4.299 61 1HD1 ILE 7 3HD1 ILE 7 0.866 -3.058 -3.058 62 2HD1 ILE 7 2HD1 ILE 7 -0.207 -1.674 -1.674 63 3HD1 ILE 7 1HD1 ILE 7 0.148 -2.299 -2.299 64 H LYS 8 H LYS 8 -0.823 -6.334 -6.334 65 HA LYS 8 HA LYS 8 -0.615 -9.200 -9.200 66 1HB LYS 8 2HB LYS 8 0.463 -7.182 -7.182 67 2HB LYS 8 1HB LYS 8 0.304 -8.805 -8.805 68 1HG LYS 8 2HG LYS 8 1.496 -8.551 -8.551 69 2HG LYS 8 1HG LYS 8 2.487 -8.034 -8.034 70 1HD LYS 8 2HD LYS 8 2.318 -10.188 -10.188 71 2HD LYS 8 1HD LYS 8 1.083 -10.714 -10.714 72 1HE LYS 8 2HE LYS 8 2.916 -11.678 -11.678 73 2HE LYS 8 1HE LYS 8 3.063 -10.057 -10.057 74 1HZ LYS 8 3HZ LYS 8 4.403 -9.421 -9.421 75 2HZ LYS 8 2HZ LYS 8 4.369 -11.036 -11.036 76 3HZ LYS 8 1HZ LYS 8 5.141 -10.632 -10.632 77 H GLY 9 H GLY 9 -2.403 -6.989 -6.989 78 1HA GLY 9 2HA GLY 9 -4.748 -8.322 -8.322 79 2HA GLY 9 1HA GLY 9 -3.701 -9.162 -9.162 80 H ARG 10 H ARG 10 -3.764 -5.699 -5.699 81 HA ARG 10 HA ARG 10 -4.910 -4.996 -4.996 82 1HB ARG 10 2HB ARG 10 -2.840 -3.483 -3.483 83 2HB ARG 10 1HB ARG 10 -2.675 -5.209 -5.209 84 1HG ARG 10 2HG ARG 10 -1.722 -5.407 -5.407 85 2HG ARG 10 1HG ARG 10 -1.631 -3.648 -3.648 86 1HD ARG 10 2HD ARG 10 -0.418 -5.330 -5.330 87 2HD ARG 10 1HD ARG 10 0.493 -4.868 -4.868 88 HE ARG 10 HE ARG 10 -0.870 -2.593 -2.593 89 1HH1 ARG 10 1HH2 ARG 10 1.976 -4.615 -4.615 90 2HH1 ARG 10 2HH2 ARG 10 2.918 -3.374 -3.374 91 1HH2 ARG 10 1HH1 ARG 10 0.388 -1.017 -1.017 92 2HH2 ARG 10 2HH1 ARG 10 2.032 -1.358 -1.358 93 H THR 11 H THR 11 -6.531 -3.902 -3.902 94 HA THR 11 HA THR 11 -6.008 -1.941 -1.941 95 HB THR 11 HB THR 11 -8.206 -2.104 -2.104 96 HG1 THR 11 1HG THR 11 -7.991 -3.188 -3.188 97 1HG2 THR 11 3HG2 THR 11 -7.866 -0.551 -0.551 98 2HG2 THR 11 2HG2 THR 11 -9.481 -1.014 -1.014 99 3HG2 THR 11 1HG2 THR 11 -8.466 0.000 0.000 100 H PHE 12 H PHE 12 -5.735 0.393 0.393 101 HA PHE 12 HA PHE 12 -4.664 1.070 1.070 102 1HB PHE 12 2HB PHE 12 -4.041 2.314 2.314 103 2HB PHE 12 1HB PHE 12 -3.110 2.458 2.458 104 HD1 PHE 12 2HD PHE 12 -1.782 0.538 0.538 105 HD2 PHE 12 1HD PHE 12 -4.012 0.252 0.252 106 HE1 PHE 12 2HE PHE 12 -0.530 -1.482 -1.482 107 HE2 PHE 12 1HE PHE 12 -2.747 -1.787 -1.787 108 1HZ PHE 12 HZ PHE 12 -1.007 -2.662 -2.662 109 H ARG 13 H ARG 13 -5.324 2.982 2.982 110 HA ARG 13 HA ARG 13 -7.845 4.188 4.188 111 1HB ARG 13 2HB ARG 13 -6.860 3.660 3.660 112 2HB ARG 13 1HB ARG 13 -6.062 5.221 5.221 113 1HG ARG 13 2HG ARG 13 -8.957 5.133 5.133 114 2HG ARG 13 1HG ARG 13 -8.543 4.972 4.972 115 1HD ARG 13 2HD ARG 13 -6.930 7.037 7.037 116 2HD ARG 13 1HD ARG 13 -8.184 7.314 7.314 117 HE ARG 13 HE ARG 13 -8.544 7.554 7.554 118 1HH1 ARG 13 1HH2 ARG 13 -10.127 6.828 6.828 119 2HH1 ARG 13 2HH2 ARG 13 -11.689 7.268 7.268 120 1HH2 ARG 13 1HH1 ARG 13 -10.587 8.114 8.114 121 2HH2 ARG 13 2HH1 ARG 13 -11.950 7.988 7.988 122 H ASN 14 H ASN 14 -4.634 4.719 4.719 123 HA ASN 14 HA ASN 14 -5.221 7.182 7.182 124 1HB ASN 14 2HB ASN 14 -3.669 8.596 8.596 125 2HB ASN 14 1HB ASN 14 -5.053 8.046 8.046 126 1HD2 ASN 14 2HD2 ASN 14 -2.978 6.526 6.526 127 2HD2 ASN 14 1HD2 ASN 14 -4.459 7.271 7.271 128 H GLU 15 H GLU 15 -3.193 7.965 7.965 129 HA GLU 15 HA GLU 15 -1.721 5.830 5.830 130 1HB GLU 15 2HB GLU 15 -2.188 8.301 8.301 131 2HB GLU 15 1HB GLU 15 -0.706 8.646 8.646 132 1HG GLU 15 2HG GLU 15 0.549 7.080 7.080 133 2HG GLU 15 1HG GLU 15 -0.925 6.582 6.582 134 H LYS 16 H LYS 16 -0.903 8.033 8.033 135 HA LYS 16 HA LYS 16 1.798 7.525 7.525 136 1HB LYS 16 2HB LYS 16 0.021 8.969 8.969 137 2HB LYS 16 1HB LYS 16 -0.174 7.548 7.548 138 1HG LYS 16 2HG LYS 16 1.892 7.783 7.783 139 2HG LYS 16 1HG LYS 16 2.621 8.401 8.401 140 1HD LYS 16 2HD LYS 16 0.930 10.439 10.439 141 2HD LYS 16 1HD LYS 16 1.256 9.870 9.870 142 1HE LYS 16 2HE LYS 16 3.443 10.475 10.475 143 2HE LYS 16 1HE LYS 16 2.891 11.625 11.625 144 1HZ LYS 16 1HZ LYS 16 3.305 9.915 9.915 145 2HZ LYS 16 3HZ LYS 16 3.922 8.880 8.880 146 3HZ LYS 16 2HZ LYS 16 4.728 10.331 10.331 147 H GLU 17 H GLU 17 -0.940 5.511 5.511 148 HA GLU 17 HA GLU 17 0.736 3.530 3.530 149 1HB GLU 17 2HB GLU 17 -2.123 3.742 3.742 150 2HB GLU 17 1HB GLU 17 -1.508 2.195 2.195 151 1HG GLU 17 2HG GLU 17 -1.317 4.770 4.770 152 2HG GLU 17 1HG GLU 17 -2.616 3.594 3.594 153 H LEU 18 H LEU 18 -0.726 3.871 3.871 154 HA LEU 18 HA LEU 18 0.054 1.334 1.334 155 1HB LEU 18 2HB LEU 18 -1.468 3.157 3.157 156 2HB LEU 18 1HB LEU 18 0.009 3.994 3.994 157 HG LEU 18 HG LEU 18 0.707 1.837 1.837 158 1HD1 LEU 18 2HD1 LEU 18 -2.167 1.187 1.187 159 2HD1 LEU 18 1HD1 LEU 18 -1.285 0.372 0.372 160 3HD1 LEU 18 3HD1 LEU 18 -0.728 0.239 0.239 161 1HD2 LEU 18 2HD2 LEU 18 -0.457 3.928 3.928 162 2HD2 LEU 18 1HD2 LEU 18 -0.394 2.443 2.443 163 3HD2 LEU 18 3HD2 LEU 18 -1.875 2.886 2.886 164 H ARG 19 H ARG 19 1.788 4.336 4.336 165 HA ARG 19 HA ARG 19 4.204 3.610 3.610 166 1HB ARG 19 2HB ARG 19 3.278 5.739 5.739 167 2HB ARG 19 1HB ARG 19 5.009 5.545 5.545 168 1HG ARG 19 2HG ARG 19 4.328 5.533 5.533 169 2HG ARG 19 1HG ARG 19 2.860 6.318 6.318 170 1HD ARG 19 2HD ARG 19 3.978 8.246 8.246 171 2HD ARG 19 1HD ARG 19 5.490 7.379 7.379 172 HE ARG 19 HE ARG 19 4.731 7.255 7.255 173 1HH1 ARG 19 1HH2 ARG 19 6.354 9.172 9.172 174 2HH1 ARG 19 2HH2 ARG 19 7.346 9.983 9.983 175 1HH2 ARG 19 1HH1 ARG 19 6.036 8.330 8.330 176 2HH2 ARG 19 2HH1 ARG 19 7.172 9.513 9.513 177 H ASP 20 H ASP 20 2.945 3.283 3.283 178 HA ASP 20 HA ASP 20 5.455 2.334 2.334 179 1HB ASP 20 2HB ASP 20 3.311 3.384 3.384 180 2HB ASP 20 1HB ASP 20 2.680 1.738 1.738 181 H PHE 21 H PHE 21 3.218 0.925 0.925 182 HA PHE 21 HA PHE 21 3.357 -1.849 -1.849 183 1HB PHE 21 2HB PHE 21 1.494 -0.835 -0.835 184 2HB PHE 21 1HB PHE 21 2.611 -0.548 -0.548 185 HD1 PHE 21 1HD PHE 21 0.783 -3.080 -3.080 186 HD2 PHE 21 2HD PHE 21 3.473 -2.381 -2.381 187 HE1 PHE 21 1HE PHE 21 0.399 -5.383 -5.383 188 HE2 PHE 21 2HE PHE 21 3.087 -4.697 -4.697 189 1HZ PHE 21 HZ PHE 21 1.547 -6.197 -6.197 190 H ILE 22 H ILE 22 4.723 0.042 0.042 191 HA ILE 22 HA ILE 22 6.434 -1.972 -1.972 192 HB ILE 22 HB ILE 22 6.613 1.041 1.041 193 1HG1 ILE 22 2HG1 ILE 22 5.571 -0.934 -0.934 194 2HG1 ILE 22 1HG1 ILE 22 4.549 -0.022 -0.022 195 1HG2 ILE 22 3HG2 ILE 22 8.785 -0.127 -0.127 196 2HG2 ILE 22 2HG2 ILE 22 7.942 -0.925 -0.925 197 3HG2 ILE 22 1HG2 ILE 22 8.120 0.829 0.829 198 1HD1 ILE 22 3HD1 ILE 22 5.778 2.064 2.064 199 2HD1 ILE 22 2HD1 ILE 22 6.209 0.985 0.985 200 3HD1 ILE 22 1HD1 ILE 22 4.514 1.300 1.300 201 H GLU 23 H GLU 23 6.780 0.190 0.190 202 HA GLU 23 HA GLU 23 9.603 -0.103 -0.103 203 1HB GLU 23 2HB GLU 23 8.103 1.625 1.625 204 2HB GLU 23 1HB GLU 23 7.368 0.353 0.353 205 1HG GLU 23 2HG GLU 23 9.262 0.071 0.071 206 2HG GLU 23 1HG GLU 23 10.348 0.651 0.651 207 H LYS 24 H LYS 24 6.743 -1.846 -1.846 208 HA LYS 24 HA LYS 24 8.382 -3.903 -3.903 209 1HB LYS 24 2HB LYS 24 6.323 -2.981 -2.981 210 2HB LYS 24 1HB LYS 24 5.392 -3.508 -3.508 211 1HG LYS 24 2HG LYS 24 5.290 -5.652 -5.652 212 2HG LYS 24 1HG LYS 24 6.990 -5.667 -5.667 213 1HD LYS 24 2HD LYS 24 6.411 -4.375 -4.375 214 2HD LYS 24 1HD LYS 24 4.708 -4.464 -4.464 215 1HE LYS 24 2HE LYS 24 4.523 -6.596 -6.596 216 2HE LYS 24 1HE LYS 24 6.024 -7.093 -7.093 217 1HZ LYS 24 3HZ LYS 24 5.867 -5.475 -5.475 218 2HZ LYS 24 2HZ LYS 24 6.249 -7.129 -7.129 219 3HZ LYS 24 1HZ LYS 24 7.291 -5.985 -5.985 220 H PHE 25 H PHE 25 7.822 -3.375 -3.375 221 HA PHE 25 HA PHE 25 7.443 -6.235 -6.235 222 1HB PHE 25 2HB PHE 25 5.427 -5.102 -5.102 223 2HB PHE 25 1HB PHE 25 6.288 -3.664 -3.664 224 HD1 PHE 25 1HD PHE 25 6.327 -7.305 -7.305 225 HD2 PHE 25 2HD PHE 25 6.280 -3.264 -3.264 226 HE1 PHE 25 1HE PHE 25 6.342 -8.150 -8.150 227 HE2 PHE 25 2HE PHE 25 6.289 -4.115 -4.115 228 1HZ PHE 25 HZ PHE 25 6.319 -6.560 -6.560 229 H LYS 26 H LYS 26 8.141 -3.492 -3.492 230 HA LYS 26 HA LYS 26 9.960 -3.080 -3.080 231 1HB LYS 26 2HB LYS 26 10.885 -2.523 -2.523 232 2HB LYS 26 1HB LYS 26 11.430 -4.192 -4.192 233 1HG LYS 26 2HG LYS 26 13.052 -3.960 -3.960 234 2HG LYS 26 1HG LYS 26 12.254 -2.555 -2.555 235 1HD LYS 26 2HD LYS 26 13.128 -2.251 -2.251 236 2HD LYS 26 1HD LYS 26 14.423 -2.383 -2.383 237 1HE LYS 26 2HE LYS 26 13.881 -0.378 -0.378 238 2HE LYS 26 1HE LYS 26 12.152 -0.543 -0.543 239 1HZ LYS 26 2HZ LYS 26 14.228 -0.163 -0.163 240 2HZ LYS 26 1HZ LYS 26 13.366 1.128 1.128 241 3HZ LYS 26 3HZ LYS 26 12.543 -0.069 -0.069 242 H GLY 27 H GLY 27 8.605 -5.640 -5.640 243 1HA GLY 27 2HA GLY 27 8.937 -7.514 -7.514 244 2HA GLY 27 1HA GLY 27 10.682 -7.241 -7.241 245 H ARG 28 H ARG 28 8.649 -7.217 -7.217 246 HA ARG 28 HA ARG 28 8.730 -8.441 -8.441 247 1HB ARG 28 2HB ARG 28 7.682 -9.892 -9.892 248 2HB ARG 28 1HB ARG 28 9.136 -10.865 -10.865 249 1HG ARG 28 2HG ARG 28 7.923 -10.192 -10.192 250 2HG ARG 28 1HG ARG 28 6.779 -11.023 -11.023 251 1HD ARG 28 2HD ARG 28 8.046 -12.972 -12.972 252 2HD ARG 28 1HD ARG 28 9.571 -12.112 -12.112 253 HE ARG 28 HE ARG 28 8.176 -11.616 -11.616 254 1HH1 ARG 28 1HH2 ARG 28 8.869 -14.564 -14.564 255 2HH1 ARG 28 2HH2 ARG 28 8.824 -15.539 -15.539 256 1HH2 ARG 28 1HH1 ARG 28 8.130 -12.916 -12.916 257 2HH2 ARG 28 2HH1 ARG 28 8.412 -14.619 -14.619 Start of MODEL 26 1 1H GLN 1 1HT GLN 1 -11.632 0.945 0.945 2 2H GLN 1 3HT GLN 1 -11.941 1.313 1.313 3 3H GLN 1 2HT GLN 1 -12.975 0.261 0.261 4 HA GLN 1 HA GLN 1 -13.881 1.978 1.978 5 1HB GLN 1 2HB GLN 1 -13.398 2.606 2.606 6 2HB GLN 1 1HB GLN 1 -14.415 3.653 3.653 7 1HG GLN 1 2HG GLN 1 -15.603 1.432 1.432 8 2HG GLN 1 1HG GLN 1 -14.851 0.774 0.774 9 1HE2 GLN 1 2HE2 GLN 1 -17.300 2.188 2.188 10 2HE2 GLN 1 1HE2 GLN 1 -16.145 0.970 0.970 11 H GLN 2 H GLN 2 -10.887 2.912 2.912 12 HA GLN 2 HA GLN 2 -10.798 5.573 5.573 13 1HB GLN 2 2HB GLN 2 -8.818 3.935 3.935 14 2HB GLN 2 1HB GLN 2 -8.605 5.632 5.632 15 1HG GLN 2 2HG GLN 2 -10.956 4.558 4.558 16 2HG GLN 2 1HG GLN 2 -9.537 5.318 5.318 17 1HE2 GLN 2 2HE2 GLN 2 -12.472 7.661 7.661 18 2HE2 GLN 2 1HE2 GLN 2 -12.646 5.993 5.993 19 H TYR 3 H TYR 3 -8.443 2.863 2.863 20 HA TYR 3 HA TYR 3 -7.923 3.533 3.533 21 1HB TYR 3 2HB TYR 3 -6.171 2.664 2.664 22 2HB TYR 3 1HB TYR 3 -5.645 2.462 2.462 23 HD1 TYR 3 2HD TYR 3 -7.235 5.026 5.026 24 HD2 TYR 3 1HD TYR 3 -4.506 4.233 4.233 25 HE1 TYR 3 2HE TYR 3 -6.688 7.440 7.440 26 HE2 TYR 3 1HE TYR 3 -3.952 6.643 6.643 27 HH TYR 3 HH TYR 3 -5.408 8.909 8.909 28 H THR 4 H THR 4 -8.986 2.069 2.069 29 HA THR 4 HA THR 4 -9.516 -0.661 -0.661 30 HB THR 4 HB THR 4 -9.762 0.649 0.649 31 HG1 THR 4 1HG THR 4 -10.997 1.884 1.884 32 1HG2 THR 4 1HG2 THR 4 -10.886 -1.838 -1.838 33 2HG2 THR 4 3HG2 THR 4 -11.760 -1.026 -1.026 34 3HG2 THR 4 2HG2 THR 4 -10.134 -1.646 -1.646 35 H ALA 5 H ALA 5 -6.735 0.761 0.761 36 HA ALA 5 HA ALA 5 -5.828 -1.140 -1.140 37 1HB ALA 5 2HB ALA 5 -5.008 1.261 1.261 38 2HB ALA 5 1HB ALA 5 -3.897 0.228 0.228 39 3HB ALA 5 3HB ALA 5 -3.928 0.165 0.165 40 H LYS 6 H LYS 6 -6.612 -3.131 -3.131 41 HA LYS 6 HA LYS 6 -5.212 -3.942 -3.942 42 1HB LYS 6 2HB LYS 6 -6.328 -6.118 -6.118 43 2HB LYS 6 1HB LYS 6 -7.447 -4.762 -4.762 44 1HG LYS 6 2HG LYS 6 -7.805 -5.097 -5.097 45 2HG LYS 6 1HG LYS 6 -6.087 -5.306 -5.306 46 1HD LYS 6 2HD LYS 6 -6.529 -7.615 -7.615 47 2HD LYS 6 1HD LYS 6 -8.154 -7.349 -7.349 48 1HE LYS 6 2HE LYS 6 -7.120 -7.008 -7.008 49 2HE LYS 6 1HE LYS 6 -5.578 -7.545 -7.545 50 1HZ LYS 6 3HZ LYS 6 -8.129 -9.063 -9.063 51 2HZ LYS 6 2HZ LYS 6 -6.866 -9.402 -9.402 52 3HZ LYS 6 1HZ LYS 6 -6.622 -9.574 -9.574 53 H ILE 7 H ILE 7 -3.049 -3.322 -3.322 54 HA ILE 7 HA ILE 7 -1.770 -4.615 -4.615 55 HB ILE 7 HB ILE 7 -0.787 -2.794 -2.794 56 1HG1 ILE 7 2HG1 ILE 7 0.957 -5.171 -5.171 57 2HG1 ILE 7 1HG1 ILE 7 0.838 -4.433 -4.433 58 1HG2 ILE 7 1HG2 ILE 7 -1.573 -4.184 -4.184 59 2HG2 ILE 7 3HG2 ILE 7 0.129 -3.736 -3.736 60 3HG2 ILE 7 2HG2 ILE 7 -1.090 -2.499 -2.499 61 1HD1 ILE 7 2HD1 ILE 7 1.351 -2.527 -2.527 62 2HD1 ILE 7 1HD1 ILE 7 2.646 -3.692 -3.692 63 3HD1 ILE 7 3HD1 ILE 7 2.104 -2.646 -2.646 64 H LYS 8 H LYS 8 -0.406 -5.768 -5.768 65 HA LYS 8 HA LYS 8 -0.255 -8.466 -8.466 66 1HB LYS 8 2HB LYS 8 1.445 -7.332 -7.332 67 2HB LYS 8 1HB LYS 8 0.277 -7.306 -7.306 68 1HG LYS 8 2HG LYS 8 1.770 -9.216 -9.216 69 2HG LYS 8 1HG LYS 8 0.150 -9.795 -9.795 70 1HD LYS 8 2HD LYS 8 0.769 -10.527 -10.527 71 2HD LYS 8 1HD LYS 8 2.006 -9.284 -9.284 72 1HE LYS 8 2HE LYS 8 3.618 -10.683 -10.683 73 2HE LYS 8 1HE LYS 8 2.655 -11.093 -11.093 74 1HZ LYS 8 1HZ LYS 8 2.057 -12.147 -12.147 75 2HZ LYS 8 3HZ LYS 8 3.035 -12.975 -12.975 76 3HZ LYS 8 2HZ LYS 8 1.407 -12.664 -12.664 77 H GLY 9 H GLY 9 -2.555 -6.678 -6.678 78 1HA GLY 9 2HA GLY 9 -4.783 -8.047 -8.047 79 2HA GLY 9 1HA GLY 9 -3.833 -9.154 -9.154 80 H ARG 10 H ARG 10 -3.969 -5.594 -5.594 81 HA ARG 10 HA ARG 10 -4.944 -5.524 -5.524 82 1HB ARG 10 2HB ARG 10 -2.374 -5.604 -5.604 83 2HB ARG 10 1HB ARG 10 -2.532 -3.977 -3.977 84 1HG ARG 10 2HG ARG 10 -2.810 -3.065 -3.065 85 2HG ARG 10 1HG ARG 10 -4.015 -4.271 -4.271 86 1HD ARG 10 2HD ARG 10 -1.237 -5.294 -5.294 87 2HD ARG 10 1HD ARG 10 -1.542 -4.111 -4.111 88 HE ARG 10 HE ARG 10 -3.738 -5.750 -5.750 89 1HH1 ARG 10 1HH2 ARG 10 -0.299 -6.387 -6.387 90 2HH1 ARG 10 2HH2 ARG 10 -0.443 -7.834 -7.834 91 1HH2 ARG 10 1HH1 ARG 10 -3.876 -7.627 -7.627 92 2HH2 ARG 10 2HH1 ARG 10 -2.444 -8.530 -8.530 93 H THR 11 H THR 11 -6.384 -3.850 -3.850 94 HA THR 11 HA THR 11 -6.734 -1.882 -1.882 95 HB THR 11 HB THR 11 -8.281 -2.157 -2.157 96 HG1 THR 11 1HG THR 11 -8.607 -3.578 -3.578 97 1HG2 THR 11 2HG2 THR 11 -8.500 -0.266 -0.266 98 2HG2 THR 11 1HG2 THR 11 -9.512 -1.501 -1.501 99 3HG2 THR 11 3HG2 THR 11 -9.905 -0.894 -0.894 100 H PHE 12 H PHE 12 -6.036 0.258 0.258 101 HA PHE 12 HA PHE 12 -4.637 0.861 0.861 102 1HB PHE 12 2HB PHE 12 -4.399 1.935 1.935 103 2HB PHE 12 1HB PHE 12 -3.429 2.499 2.499 104 HD1 PHE 12 2HD PHE 12 -4.204 -0.429 -0.429 105 HD2 PHE 12 1HD PHE 12 -1.660 1.159 1.159 106 HE1 PHE 12 2HE PHE 12 -2.640 -2.323 -2.323 107 HE2 PHE 12 1HE PHE 12 -0.117 -0.751 -0.751 108 1HZ PHE 12 HZ PHE 12 -0.601 -2.491 -2.491 109 H ARG 13 H ARG 13 -4.827 3.022 3.022 110 HA ARG 13 HA ARG 13 -7.539 4.173 4.173 111 1HB ARG 13 2HB ARG 13 -5.208 4.633 4.633 112 2HB ARG 13 1HB ARG 13 -6.752 5.475 5.475 113 1HG ARG 13 2HG ARG 13 -7.404 3.741 3.741 114 2HG ARG 13 1HG ARG 13 -7.532 2.825 2.825 115 1HD ARG 13 2HD ARG 13 -4.923 2.454 2.454 116 2HD ARG 13 1HD ARG 13 -5.378 2.751 2.751 117 HE ARG 13 HE ARG 13 -7.188 0.913 0.913 118 1HH1 ARG 13 1HH2 ARG 13 -4.224 1.191 1.191 119 2HH1 ARG 13 2HH2 ARG 13 -4.298 -0.446 -0.446 120 1HH2 ARG 13 1HH1 ARG 13 -7.242 -1.195 -1.195 121 2HH2 ARG 13 2HH1 ARG 13 -5.987 -1.783 -1.783 122 H ASN 14 H ASN 14 -4.143 5.014 5.014 123 HA ASN 14 HA ASN 14 -5.032 7.425 7.425 124 1HB ASN 14 2HB ASN 14 -3.180 8.670 8.670 125 2HB ASN 14 1HB ASN 14 -4.222 8.011 8.011 126 1HD2 ASN 14 2HD2 ASN 14 -1.709 5.905 5.905 127 2HD2 ASN 14 1HD2 ASN 14 -3.342 6.360 6.360 128 H GLU 15 H GLU 15 -3.222 8.164 8.164 129 HA GLU 15 HA GLU 15 -2.257 5.938 5.938 130 1HB GLU 15 2HB GLU 15 -2.930 8.170 8.170 131 2HB GLU 15 1HB GLU 15 -1.551 8.886 8.886 132 1HG GLU 15 2HG GLU 15 -0.008 7.517 7.517 133 2HG GLU 15 1HG GLU 15 -1.376 6.768 6.768 134 H LYS 16 H LYS 16 -0.741 8.190 8.190 135 HA LYS 16 HA LYS 16 1.975 7.645 7.645 136 1HB LYS 16 2HB LYS 16 0.574 9.162 9.162 137 2HB LYS 16 1HB LYS 16 0.849 7.822 7.822 138 1HG LYS 16 2HG LYS 16 2.728 9.143 9.143 139 2HG LYS 16 1HG LYS 16 3.340 8.029 8.029 140 1HD LYS 16 2HD LYS 16 2.670 9.746 9.746 141 2HD LYS 16 1HD LYS 16 2.367 10.866 10.866 142 1HE LYS 16 2HE LYS 16 4.636 10.981 10.981 143 2HE LYS 16 1HE LYS 16 5.018 9.435 9.435 144 1HZ LYS 16 1HZ LYS 16 4.396 10.472 10.472 145 2HZ LYS 16 3HZ LYS 16 4.225 11.962 11.962 146 3HZ LYS 16 2HZ LYS 16 5.747 11.211 11.211 147 H GLU 17 H GLU 17 -0.350 5.811 5.811 148 HA GLU 17 HA GLU 17 1.571 3.835 3.835 149 1HB GLU 17 2HB GLU 17 -1.039 4.572 4.572 150 2HB GLU 17 1HB GLU 17 -1.258 3.024 3.024 151 1HG GLU 17 2HG GLU 17 0.250 1.930 1.930 152 2HG GLU 17 1HG GLU 17 0.652 3.476 3.476 153 H LEU 18 H LEU 18 -0.850 3.911 3.911 154 HA LEU 18 HA LEU 18 -0.355 1.317 1.317 155 1HB LEU 18 2HB LEU 18 -2.238 2.745 2.745 156 2HB LEU 18 1HB LEU 18 -1.135 3.966 3.966 157 HG LEU 18 HG LEU 18 -0.378 2.441 2.441 158 1HD1 LEU 18 1HD1 LEU 18 -1.951 0.469 0.469 159 2HD1 LEU 18 3HD1 LEU 18 -1.929 0.266 0.266 160 3HD1 LEU 18 2HD1 LEU 18 -0.416 0.255 0.255 161 1HD2 LEU 18 3HD2 LEU 18 -2.595 3.774 3.774 162 2HD2 LEU 18 2HD2 LEU 18 -2.319 2.501 2.501 163 3HD2 LEU 18 1HD2 LEU 18 -3.383 2.206 2.206 164 H ARG 19 H ARG 19 1.456 4.312 4.312 165 HA ARG 19 HA ARG 19 3.315 3.362 3.362 166 1HB ARG 19 2HB ARG 19 3.036 5.848 5.848 167 2HB ARG 19 1HB ARG 19 4.359 5.621 5.621 168 1HG ARG 19 2HG ARG 19 1.641 5.116 5.116 169 2HG ARG 19 1HG ARG 19 1.996 6.792 6.792 170 1HD ARG 19 2HD ARG 19 4.231 5.544 5.544 171 2HD ARG 19 1HD ARG 19 2.735 5.518 5.518 172 HE ARG 19 HE ARG 19 2.737 8.065 8.065 173 1HH1 ARG 19 1HH2 ARG 19 5.123 6.197 6.197 174 2HH1 ARG 19 2HH2 ARG 19 5.837 7.597 7.597 175 1HH2 ARG 19 1HH1 ARG 19 3.691 9.848 9.848 176 2HH2 ARG 19 2HH1 ARG 19 5.037 9.641 9.641 177 H ASP 20 H ASP 20 3.079 3.682 3.682 178 HA ASP 20 HA ASP 20 5.933 2.988 2.988 179 1HB ASP 20 2HB ASP 20 4.246 4.562 4.562 180 2HB ASP 20 1HB ASP 20 3.896 3.049 3.049 181 H PHE 21 H PHE 21 3.428 1.169 1.169 182 HA PHE 21 HA PHE 21 3.682 -1.085 -1.085 183 1HB PHE 21 2HB PHE 21 1.521 -0.418 -0.418 184 2HB PHE 21 1HB PHE 21 2.211 -0.729 -0.729 185 HD1 PHE 21 1HD PHE 21 1.217 -2.297 -2.297 186 HD2 PHE 21 2HD PHE 21 2.485 -2.951 -2.951 187 HE1 PHE 21 1HE PHE 21 0.685 -4.702 -4.702 188 HE2 PHE 21 2HE PHE 21 1.945 -5.362 -5.362 189 1HZ PHE 21 HZ PHE 21 1.043 -6.240 -6.240 190 H ILE 22 H ILE 22 4.223 -0.465 -0.465 191 HA ILE 22 HA ILE 22 5.622 -2.878 -2.878 192 HB ILE 22 HB ILE 22 5.787 -0.145 -0.145 193 1HG1 ILE 22 2HG1 ILE 22 4.214 -2.613 -2.613 194 2HG1 ILE 22 1HG1 ILE 22 3.534 -1.236 -1.236 195 1HG2 ILE 22 2HG2 ILE 22 7.053 -2.749 -2.749 196 2HG2 ILE 22 1HG2 ILE 22 6.335 -1.870 -1.870 197 3HG2 ILE 22 3HG2 ILE 22 7.594 -1.112 -1.112 198 1HD1 ILE 22 1HD1 ILE 22 5.004 -0.720 -0.720 199 2HD1 ILE 22 3HD1 ILE 22 3.377 -1.395 -1.395 200 3HD1 ILE 22 2HD1 ILE 22 3.645 0.155 0.155 201 H GLU 23 H GLU 23 6.638 0.192 0.192 202 HA GLU 23 HA GLU 23 9.471 -0.154 -0.154 203 1HB GLU 23 2HB GLU 23 7.527 1.382 1.382 204 2HB GLU 23 1HB GLU 23 9.222 1.343 1.343 205 1HG GLU 23 2HG GLU 23 8.676 1.902 1.902 206 2HG GLU 23 1HG GLU 23 8.258 3.176 3.176 207 H LYS 24 H LYS 24 7.040 -1.119 -1.119 208 HA LYS 24 HA LYS 24 9.068 -2.612 -2.612 209 1HB LYS 24 2HB LYS 24 6.149 -1.866 -1.866 210 2HB LYS 24 1HB LYS 24 7.062 -2.826 -2.826 211 1HG LYS 24 2HG LYS 24 8.004 -0.114 -0.114 212 2HG LYS 24 1HG LYS 24 6.960 -0.311 -0.311 213 1HD LYS 24 2HD LYS 24 8.710 -2.007 -2.007 214 2HD LYS 24 1HD LYS 24 9.773 -1.332 -1.332 215 1HE LYS 24 2HE LYS 24 8.792 0.952 0.952 216 2HE LYS 24 1HE LYS 24 8.928 -0.164 -0.164 217 1HZ LYS 24 3HZ LYS 24 11.167 -0.757 -0.757 218 2HZ LYS 24 2HZ LYS 24 11.036 0.467 0.467 219 3HZ LYS 24 1HZ LYS 24 11.050 0.866 0.866 220 H PHE 25 H PHE 25 7.646 -3.322 -3.322 221 HA PHE 25 HA PHE 25 6.436 -5.954 -5.954 222 1HB PHE 25 2HB PHE 25 5.207 -4.394 -4.394 223 2HB PHE 25 1HB PHE 25 6.607 -4.190 -4.190 224 HD1 PHE 25 2HD PHE 25 5.448 -7.470 -7.470 225 HD2 PHE 25 1HD PHE 25 5.607 -4.768 -4.768 226 HE1 PHE 25 2HE PHE 25 4.639 -9.280 -9.280 227 HE2 PHE 25 1HE PHE 25 4.795 -6.585 -6.585 228 1HZ PHE 25 HZ PHE 25 4.312 -8.838 -8.838 229 H LYS 26 H LYS 26 9.490 -4.890 -4.890 230 HA LYS 26 HA LYS 26 11.491 -5.857 -5.857 231 1HB LYS 26 2HB LYS 26 9.607 -8.175 -8.175 232 2HB LYS 26 1HB LYS 26 11.194 -8.462 -8.462 233 1HG LYS 26 2HG LYS 26 10.853 -6.902 -6.902 234 2HG LYS 26 1HG LYS 26 11.020 -8.657 -8.657 235 1HD LYS 26 2HD LYS 26 12.995 -6.901 -6.901 236 2HD LYS 26 1HD LYS 26 13.177 -7.249 -7.249 237 1HE LYS 26 2HE LYS 26 13.516 -9.550 -9.550 238 2HE LYS 26 1HE LYS 26 12.758 -9.495 -9.495 239 1HZ LYS 26 1HZ LYS 26 14.561 -7.971 -7.971 240 2HZ LYS 26 3HZ LYS 26 15.326 -8.233 -8.233 241 3HZ LYS 26 2HZ LYS 26 15.123 -9.522 -9.522 242 H GLY 27 H GLY 27 9.499 -4.754 -4.754 243 1HA GLY 27 2HA GLY 27 10.382 -6.169 -6.169 244 2HA GLY 27 1HA GLY 27 8.718 -5.613 -5.613 245 H ARG 28 H ARG 28 9.154 -3.145 -3.145 246 HA ARG 28 HA ARG 28 9.557 -0.895 -0.895 247 1HB ARG 28 2HB ARG 28 11.918 -2.262 -2.262 248 2HB ARG 28 1HB ARG 28 12.063 -1.592 -1.592 249 1HG ARG 28 2HG ARG 28 11.530 0.663 0.663 250 2HG ARG 28 1HG ARG 28 11.485 -0.027 -0.027 251 1HD ARG 28 2HD ARG 28 13.925 -0.527 -0.527 252 2HD ARG 28 1HD ARG 28 13.727 1.066 1.066 253 HE ARG 28 HE ARG 28 13.100 -0.652 -0.652 254 1HH1 ARG 28 1HH2 ARG 28 15.822 -0.446 -0.446 255 2HH1 ARG 28 2HH2 ARG 28 16.922 -1.127 -1.127 256 1HH2 ARG 28 1HH1 ARG 28 14.559 -1.529 -1.529 257 2HH2 ARG 28 2HH1 ARG 28 16.218 -1.735 -1.735 Start of MODEL 27 1 1H GLN 1 1HT GLN 1 -13.552 4.093 4.093 2 2H GLN 1 3HT GLN 1 -13.615 3.396 3.396 3 3H GLN 1 2HT GLN 1 -15.050 3.670 3.670 4 HA GLN 1 HA GLN 1 -14.937 5.988 5.988 5 1HB GLN 1 2HB GLN 1 -14.258 4.241 4.241 6 2HB GLN 1 1HB GLN 1 -14.375 5.982 5.982 7 1HG GLN 1 2HG GLN 1 -16.634 5.816 5.816 8 2HG GLN 1 1HG GLN 1 -16.513 4.080 4.080 9 1HE2 GLN 1 2HE2 GLN 1 -16.531 4.653 4.653 10 2HE2 GLN 1 1HE2 GLN 1 -15.519 3.871 3.871 11 H GLN 2 H GLN 2 -11.879 4.362 4.362 12 HA GLN 2 HA GLN 2 -10.475 6.992 6.992 13 1HB GLN 2 2HB GLN 2 -10.322 4.878 4.878 14 2HB GLN 2 1HB GLN 2 -8.864 5.789 5.789 15 1HG GLN 2 2HG GLN 2 -9.649 7.688 7.688 16 2HG GLN 2 1HG GLN 2 -11.261 7.476 7.476 17 1HE2 GLN 2 2HE2 GLN 2 -12.267 5.278 5.278 18 2HE2 GLN 2 1HE2 GLN 2 -12.325 5.277 5.277 19 H TYR 3 H TYR 3 -8.601 4.099 4.099 20 HA TYR 3 HA TYR 3 -7.847 4.020 4.020 21 1HB TYR 3 2HB TYR 3 -6.371 3.925 3.925 22 2HB TYR 3 1HB TYR 3 -5.729 2.954 2.954 23 HD1 TYR 3 2HD TYR 3 -7.342 6.308 6.308 24 HD2 TYR 3 1HD TYR 3 -4.066 4.028 4.028 25 HE1 TYR 3 2HE TYR 3 -6.448 8.355 8.355 26 HE2 TYR 3 1HE TYR 3 -3.148 6.086 6.086 27 HH TYR 3 HH TYR 3 -4.056 9.138 9.138 28 H THR 4 H THR 4 -9.056 2.359 2.359 29 HA THR 4 HA THR 4 -9.569 -0.115 -0.115 30 HB THR 4 HB THR 4 -9.895 0.551 0.551 31 HG1 THR 4 1HG THR 4 -11.704 0.932 0.932 32 1HG2 THR 4 3HG2 THR 4 -11.188 -1.459 -1.459 33 2HG2 THR 4 2HG2 THR 4 -11.845 -1.051 -1.051 34 3HG2 THR 4 1HG2 THR 4 -10.249 -1.788 -1.788 35 H ALA 5 H ALA 5 -6.823 0.993 0.993 36 HA ALA 5 HA ALA 5 -5.817 -0.939 -0.939 37 1HB ALA 5 2HB ALA 5 -4.835 1.120 1.120 38 2HB ALA 5 1HB ALA 5 -3.734 -0.258 -0.258 39 3HB ALA 5 3HB ALA 5 -4.113 0.509 0.509 40 H LYS 6 H LYS 6 -6.464 -3.095 -3.095 41 HA LYS 6 HA LYS 6 -5.519 -4.251 -4.251 42 1HB LYS 6 2HB LYS 6 -7.852 -4.553 -4.553 43 2HB LYS 6 1HB LYS 6 -6.980 -5.716 -5.716 44 1HG LYS 6 2HG LYS 6 -6.220 -6.866 -6.866 45 2HG LYS 6 1HG LYS 6 -7.246 -5.771 -5.771 46 1HD LYS 6 2HD LYS 6 -8.513 -7.786 -7.786 47 2HD LYS 6 1HD LYS 6 -9.195 -6.555 -6.555 48 1HE LYS 6 2HE LYS 6 -7.045 -7.903 -7.903 49 2HE LYS 6 1HE LYS 6 -8.196 -9.100 -9.100 50 1HZ LYS 6 3HZ LYS 6 -10.008 -7.755 -7.755 51 2HZ LYS 6 2HZ LYS 6 -8.887 -6.652 -6.652 52 3HZ LYS 6 1HZ LYS 6 -8.948 -8.245 -8.245 53 H ILE 7 H ILE 7 -3.400 -3.514 -3.514 54 HA ILE 7 HA ILE 7 -2.297 -4.925 -4.925 55 HB ILE 7 HB ILE 7 -1.221 -3.064 -3.064 56 1HG1 ILE 7 2HG1 ILE 7 0.588 -5.392 -5.392 57 2HG1 ILE 7 1HG1 ILE 7 0.334 -4.750 -4.750 58 1HG2 ILE 7 1HG2 ILE 7 -1.677 -4.415 -4.415 59 2HG2 ILE 7 3HG2 ILE 7 -0.079 -3.678 -3.678 60 3HG2 ILE 7 2HG2 ILE 7 -1.522 -2.697 -2.697 61 1HD1 ILE 7 2HD1 ILE 7 1.216 -3.005 -3.005 62 2HD1 ILE 7 1HD1 ILE 7 2.370 -3.865 -3.865 63 3HD1 ILE 7 3HD1 ILE 7 1.297 -2.654 -2.654 64 H LYS 8 H LYS 8 -0.647 -5.968 -5.968 65 HA LYS 8 HA LYS 8 -0.572 -8.688 -8.688 66 1HB LYS 8 2HB LYS 8 0.380 -7.085 -7.085 67 2HB LYS 8 1HB LYS 8 0.325 -8.834 -8.834 68 1HG LYS 8 2HG LYS 8 1.550 -7.697 -7.697 69 2HG LYS 8 1HG LYS 8 2.486 -7.682 -7.682 70 1HD LYS 8 2HD LYS 8 1.102 -10.193 -10.193 71 2HD LYS 8 1HD LYS 8 2.699 -9.759 -9.759 72 1HE LYS 8 2HE LYS 8 3.409 -9.510 -9.510 73 2HE LYS 8 1HE LYS 8 1.903 -10.361 -10.361 74 1HZ LYS 8 3HZ LYS 8 3.889 -11.335 -11.335 75 2HZ LYS 8 2HZ LYS 8 3.825 -11.869 -11.869 76 3HZ LYS 8 1HZ LYS 8 2.520 -12.163 -12.163 77 H GLY 9 H GLY 9 -2.614 -6.874 -6.874 78 1HA GLY 9 2HA GLY 9 -4.880 -8.312 -8.312 79 2HA GLY 9 1HA GLY 9 -3.856 -9.290 -9.290 80 H ARG 10 H ARG 10 -4.054 -5.756 -5.756 81 HA ARG 10 HA ARG 10 -5.228 -5.409 -5.409 82 1HB ARG 10 2HB ARG 10 -3.156 -3.885 -3.885 83 2HB ARG 10 1HB ARG 10 -3.029 -5.626 -5.626 84 1HG ARG 10 2HG ARG 10 -2.307 -4.731 -4.731 85 2HG ARG 10 1HG ARG 10 -1.245 -4.125 -4.125 86 1HD ARG 10 2HD ARG 10 -1.992 -7.028 -7.028 87 2HD ARG 10 1HD ARG 10 -0.781 -6.498 -6.498 88 HE ARG 10 HE ARG 10 0.004 -5.235 -5.235 89 1HH1 ARG 10 1HH2 ARG 10 -0.670 -8.558 -8.558 90 2HH1 ARG 10 2HH2 ARG 10 0.443 -9.190 -9.190 91 1HH2 ARG 10 1HH1 ARG 10 1.434 -6.098 -6.098 92 2HH2 ARG 10 2HH1 ARG 10 1.623 -7.815 -7.815 93 H THR 11 H THR 11 -6.758 -3.916 -3.916 94 HA THR 11 HA THR 11 -6.218 -1.829 -1.829 95 HB THR 11 HB THR 11 -8.459 -2.848 -2.848 96 HG1 THR 11 1HG THR 11 -8.462 -0.186 -0.186 97 1HG2 THR 11 3HG2 THR 11 -8.149 -1.874 -1.874 98 2HG2 THR 11 2HG2 THR 11 -9.743 -2.135 -2.135 99 3HG2 THR 11 1HG2 THR 11 -8.610 -3.477 -3.477 100 H PHE 12 H PHE 12 -5.716 0.349 0.349 101 HA PHE 12 HA PHE 12 -4.983 0.794 0.794 102 1HB PHE 12 2HB PHE 12 -3.974 1.792 1.792 103 2HB PHE 12 1HB PHE 12 -3.453 2.502 2.502 104 HD1 PHE 12 1HD PHE 12 -3.435 -0.603 -0.603 105 HD2 PHE 12 2HD PHE 12 -2.045 1.303 1.303 106 HE1 PHE 12 1HE PHE 12 -1.748 -2.401 -2.401 107 HE2 PHE 12 2HE PHE 12 -0.406 -0.514 -0.514 108 1HZ PHE 12 HZ PHE 12 -0.266 -2.365 -2.365 109 H ARG 13 H ARG 13 -4.833 3.388 3.388 110 HA ARG 13 HA ARG 13 -7.585 4.419 4.419 111 1HB ARG 13 2HB ARG 13 -6.382 4.128 4.128 112 2HB ARG 13 1HB ARG 13 -5.552 5.618 5.618 113 1HG ARG 13 2HG ARG 13 -8.081 6.337 6.337 114 2HG ARG 13 1HG ARG 13 -8.411 5.179 5.179 115 1HD ARG 13 2HD ARG 13 -6.820 6.396 6.396 116 2HD ARG 13 1HD ARG 13 -6.572 7.592 7.592 117 HE ARG 13 HE ARG 13 -9.392 7.128 7.128 118 1HH1 ARG 13 1HH2 ARG 13 -6.529 8.971 8.971 119 2HH1 ARG 13 2HH2 ARG 13 -7.439 10.281 10.281 120 1HH2 ARG 13 1HH1 ARG 13 -10.526 8.845 8.845 121 2HH2 ARG 13 2HH1 ARG 13 -9.676 10.213 10.213 122 H ASN 14 H ASN 14 -4.143 5.220 5.220 123 HA ASN 14 HA ASN 14 -4.846 7.326 7.326 124 1HB ASN 14 2HB ASN 14 -3.135 8.773 8.773 125 2HB ASN 14 1HB ASN 14 -4.401 8.352 8.352 126 1HD2 ASN 14 2HD2 ASN 14 -2.197 6.622 6.622 127 2HD2 ASN 14 1HD2 ASN 14 -3.790 7.133 7.133 128 H GLU 15 H GLU 15 -2.856 7.890 7.890 129 HA GLU 15 HA GLU 15 -1.681 5.517 5.517 130 1HB GLU 15 2HB GLU 15 -2.151 7.799 7.799 131 2HB GLU 15 1HB GLU 15 -0.667 8.348 8.348 132 1HG GLU 15 2HG GLU 15 0.649 6.719 6.719 133 2HG GLU 15 1HG GLU 15 -0.802 5.939 5.939 134 H LYS 16 H LYS 16 -0.413 7.986 7.986 135 HA LYS 16 HA LYS 16 2.295 7.243 7.243 136 1HB LYS 16 2HB LYS 16 0.311 8.528 8.528 137 2HB LYS 16 1HB LYS 16 1.777 7.941 7.941 138 1HG LYS 16 2HG LYS 16 3.156 9.381 9.381 139 2HG LYS 16 1HG LYS 16 2.021 9.518 9.518 140 1HD LYS 16 2HD LYS 16 0.507 10.588 10.588 141 2HD LYS 16 1HD LYS 16 2.106 11.017 11.017 142 1HE LYS 16 2HE LYS 16 2.619 12.311 12.311 143 2HE LYS 16 1HE LYS 16 1.350 11.537 11.537 144 1HZ LYS 16 2HZ LYS 16 -0.305 12.459 12.459 145 2HZ LYS 16 1HZ LYS 16 0.923 13.263 13.263 146 3HZ LYS 16 3HZ LYS 16 0.594 13.689 13.689 147 H GLU 17 H GLU 17 -0.361 6.001 6.001 148 HA GLU 17 HA GLU 17 1.258 4.001 4.001 149 1HB GLU 17 2HB GLU 17 -1.315 5.058 5.058 150 2HB GLU 17 1HB GLU 17 -1.605 3.400 3.400 151 1HG GLU 17 2HG GLU 17 -0.014 2.672 2.672 152 2HG GLU 17 1HG GLU 17 -0.111 4.327 4.327 153 H LEU 18 H LEU 18 -0.840 3.983 3.983 154 HA LEU 18 HA LEU 18 -0.651 1.205 1.205 155 1HB LEU 18 2HB LEU 18 -2.237 2.716 2.716 156 2HB LEU 18 1HB LEU 18 -0.937 3.761 3.761 157 HG LEU 18 HG LEU 18 -0.106 1.922 1.922 158 1HD1 LEU 18 3HD1 LEU 18 -2.553 0.493 0.493 159 2HD1 LEU 18 2HD1 LEU 18 -1.630 -0.051 -0.051 160 3HD1 LEU 18 1HD1 LEU 18 -0.870 0.000 0.000 161 1HD2 LEU 18 2HD2 LEU 18 -1.997 3.634 3.634 162 2HD2 LEU 18 1HD2 LEU 18 -1.676 2.280 2.280 163 3HD2 LEU 18 3HD2 LEU 18 -3.040 2.214 2.214 164 H ARG 19 H ARG 19 1.525 3.934 3.934 165 HA ARG 19 HA ARG 19 3.446 2.471 2.471 166 1HB ARG 19 2HB ARG 19 2.946 4.881 4.881 167 2HB ARG 19 1HB ARG 19 3.483 5.194 5.194 168 1HG ARG 19 2HG ARG 19 5.712 4.904 4.904 169 2HG ARG 19 1HG ARG 19 5.365 3.754 3.754 170 1HD ARG 19 2HD ARG 19 6.132 5.818 5.818 171 2HD ARG 19 1HD ARG 19 4.385 5.699 5.699 172 HE ARG 19 HE ARG 19 4.646 7.023 7.023 173 1HH1 ARG 19 1HH2 ARG 19 5.659 7.576 7.576 174 2HH1 ARG 19 2HH2 ARG 19 5.632 9.296 9.296 175 1HH2 ARG 19 1HH1 ARG 19 4.623 9.251 9.251 176 2HH2 ARG 19 2HH1 ARG 19 5.053 10.237 10.237 177 H ASP 20 H ASP 20 2.892 3.248 3.248 178 HA ASP 20 HA ASP 20 5.607 2.737 2.737 179 1HB ASP 20 2HB ASP 20 3.376 3.899 3.899 180 2HB ASP 20 1HB ASP 20 3.279 2.321 2.321 181 H PHE 21 H PHE 21 2.908 0.692 0.692 182 HA PHE 21 HA PHE 21 3.820 -1.631 -1.631 183 1HB PHE 21 2HB PHE 21 1.473 -1.515 -1.515 184 2HB PHE 21 1HB PHE 21 1.732 -1.041 -1.041 185 HD1 PHE 21 1HD PHE 21 3.516 -3.799 -3.799 186 HD2 PHE 21 2HD PHE 21 0.468 -2.749 -2.749 187 HE1 PHE 21 1HE PHE 21 3.412 -6.144 -6.144 188 HE2 PHE 21 2HE PHE 21 0.362 -5.124 -5.124 189 1HZ PHE 21 HZ PHE 21 1.830 -6.821 -6.821 190 H ILE 22 H ILE 22 3.784 -0.647 -0.647 191 HA ILE 22 HA ILE 22 5.299 -2.895 -2.895 192 HB ILE 22 HB ILE 22 4.956 -0.131 -0.131 193 1HG1 ILE 22 2HG1 ILE 22 3.487 -2.708 -2.708 194 2HG1 ILE 22 1HG1 ILE 22 2.873 -1.474 -1.474 195 1HG2 ILE 22 2HG2 ILE 22 6.321 -2.584 -2.584 196 2HG2 ILE 22 1HG2 ILE 22 5.256 -1.807 -1.807 197 3HG2 ILE 22 3HG2 ILE 22 6.589 -0.904 -0.904 198 1HD1 ILE 22 1HD1 ILE 22 3.324 0.135 0.135 199 2HD1 ILE 22 3HD1 ILE 22 3.213 -1.360 -1.360 200 3HD1 ILE 22 2HD1 ILE 22 1.851 -0.835 -0.835 201 H GLU 23 H GLU 23 6.204 0.121 0.121 202 HA GLU 23 HA GLU 23 8.959 0.223 0.223 203 1HB GLU 23 2HB GLU 23 7.660 2.066 2.066 204 2HB GLU 23 1HB GLU 23 7.577 1.115 1.115 205 1HG GLU 23 2HG GLU 23 10.162 1.038 1.038 206 2HG GLU 23 1HG GLU 23 9.998 2.367 2.367 207 H LYS 24 H LYS 24 7.166 -1.379 -1.379 208 HA LYS 24 HA LYS 24 9.548 -2.626 -2.626 209 1HB LYS 24 2HB LYS 24 7.572 -1.833 -1.833 210 2HB LYS 24 1HB LYS 24 6.553 -2.982 -2.982 211 1HG LYS 24 2HG LYS 24 7.122 -3.990 -3.990 212 2HG LYS 24 1HG LYS 24 8.055 -4.824 -4.824 213 1HD LYS 24 2HD LYS 24 9.855 -4.380 -4.380 214 2HD LYS 24 1HD LYS 24 9.734 -2.739 -2.739 215 1HE LYS 24 2HE LYS 24 7.951 -2.476 -2.476 216 2HE LYS 24 1HE LYS 24 8.893 -3.805 -3.805 217 1HZ LYS 24 2HZ LYS 24 10.040 -1.295 -1.295 218 2HZ LYS 24 1HZ LYS 24 9.844 -1.625 -1.625 219 3HZ LYS 24 3HZ LYS 24 10.912 -2.559 -2.559 220 H PHE 25 H PHE 25 7.511 -3.259 -3.259 221 HA PHE 25 HA PHE 25 7.526 -6.194 -6.194 222 1HB PHE 25 2HB PHE 25 5.673 -4.943 -4.943 223 2HB PHE 25 1HB PHE 25 6.762 -4.044 -4.044 224 HD1 PHE 25 2HD PHE 25 6.822 -7.718 -7.718 225 HD2 PHE 25 1HD PHE 25 5.929 -4.533 -4.533 226 HE1 PHE 25 2HE PHE 25 6.506 -9.379 -9.379 227 HE2 PHE 25 1HE PHE 25 5.614 -6.194 -6.194 228 1HZ PHE 25 HZ PHE 25 5.902 -8.616 -8.616 229 H LYS 26 H LYS 26 9.999 -4.071 -4.071 230 HA LYS 26 HA LYS 26 12.105 -4.266 -4.266 231 1HB LYS 26 2HB LYS 26 11.149 -6.894 -6.894 232 2HB LYS 26 1HB LYS 26 11.771 -6.908 -6.908 233 1HG LYS 26 2HG LYS 26 13.658 -7.421 -7.421 234 2HG LYS 26 1HG LYS 26 13.841 -5.705 -5.705 235 1HD LYS 26 2HD LYS 26 14.145 -5.590 -5.590 236 2HD LYS 26 1HD LYS 26 12.384 -5.489 -5.489 237 1HE LYS 26 2HE LYS 26 12.738 -8.205 -8.205 238 2HE LYS 26 1HE LYS 26 14.117 -7.689 -7.689 239 1HZ LYS 26 2HZ LYS 26 12.528 -6.218 -6.218 240 2HZ LYS 26 1HZ LYS 26 11.257 -6.993 -6.993 241 3HZ LYS 26 3HZ LYS 26 12.251 -7.878 -7.878 242 H GLY 27 H GLY 27 9.710 -3.292 -3.292 243 1HA GLY 27 2HA GLY 27 10.650 -3.650 -3.650 244 2HA GLY 27 1HA GLY 27 8.931 -3.803 -3.803 245 H ARG 28 H ARG 28 8.598 -1.777 -1.777 246 HA ARG 28 HA ARG 28 8.129 0.527 0.527 247 1HB ARG 28 2HB ARG 28 10.772 0.184 0.184 248 2HB ARG 28 1HB ARG 28 10.652 1.028 1.028 249 1HG ARG 28 2HG ARG 28 9.043 2.596 2.596 250 2HG ARG 28 1HG ARG 28 10.199 2.044 2.044 251 1HD ARG 28 2HD ARG 28 10.960 3.314 3.314 252 2HD ARG 28 1HD ARG 28 10.978 4.141 4.141 253 HE ARG 28 HE ARG 28 12.452 1.834 1.834 254 1HH1 ARG 28 1HH2 ARG 28 12.647 4.463 4.463 255 2HH1 ARG 28 2HH2 ARG 28 14.362 4.326 4.326 256 1HH2 ARG 28 1HH1 ARG 28 14.671 1.695 1.695 257 2HH2 ARG 28 2HH1 ARG 28 15.498 2.777 2.777 Start of MODEL 28 1 1H GLN 1 2HT GLN 1 -13.365 3.345 3.345 2 2H GLN 1 1HT GLN 1 -14.675 4.408 4.408 3 3H GLN 1 3HT GLN 1 -14.932 2.732 2.732 4 HA GLN 1 HA GLN 1 -13.792 2.496 2.496 5 1HB GLN 1 2HB GLN 1 -15.679 4.867 4.867 6 2HB GLN 1 1HB GLN 1 -15.267 4.036 4.036 7 1HG GLN 1 2HG GLN 1 -16.080 1.895 1.895 8 2HG GLN 1 1HG GLN 1 -16.663 2.854 2.854 9 1HE2 GLN 1 2HE2 GLN 1 -19.695 3.360 3.360 10 2HE2 GLN 1 1HE2 GLN 1 -18.915 2.898 2.898 11 H GLN 2 H GLN 2 -11.530 3.093 3.093 12 HA GLN 2 HA GLN 2 -10.946 5.939 5.939 13 1HB GLN 2 2HB GLN 2 -9.763 4.010 4.010 14 2HB GLN 2 1HB GLN 2 -8.656 5.113 5.113 15 1HG GLN 2 2HG GLN 2 -9.256 6.447 6.447 16 2HG GLN 2 1HG GLN 2 -10.531 6.895 6.895 17 1HE2 GLN 2 2HE2 GLN 2 -11.525 4.281 4.281 18 2HE2 GLN 2 1HE2 GLN 2 -9.948 4.250 4.250 19 H TYR 3 H TYR 3 -8.692 3.182 3.182 20 HA TYR 3 HA TYR 3 -8.377 3.543 3.543 21 1HB TYR 3 2HB TYR 3 -6.520 3.066 3.066 22 2HB TYR 3 1HB TYR 3 -6.065 2.459 2.459 23 HD1 TYR 3 1HD TYR 3 -7.686 5.521 5.521 24 HD2 TYR 3 2HD TYR 3 -4.751 3.897 3.897 25 HE1 TYR 3 1HE TYR 3 -7.098 7.811 7.811 26 HE2 TYR 3 2HE TYR 3 -4.137 6.186 6.186 27 HH TYR 3 HH TYR 3 -5.134 8.969 8.969 28 H THR 4 H THR 4 -9.568 1.957 1.957 29 HA THR 4 HA THR 4 -9.765 -0.739 -0.739 30 HB THR 4 HB THR 4 -10.621 0.350 0.350 31 HG1 THR 4 1HG THR 4 -11.623 1.622 1.622 32 1HG2 THR 4 3HG2 THR 4 -11.460 -2.024 -2.024 33 2HG2 THR 4 2HG2 THR 4 -12.410 -1.426 -1.426 34 3HG2 THR 4 1HG2 THR 4 -10.778 -2.041 -2.041 35 H ALA 5 H ALA 5 -7.434 0.842 0.842 36 HA ALA 5 HA ALA 5 -6.678 -0.996 -0.996 37 1HB ALA 5 2HB ALA 5 -5.781 1.395 1.395 38 2HB ALA 5 1HB ALA 5 -4.473 0.293 0.293 39 3HB ALA 5 3HB ALA 5 -4.953 0.474 0.474 40 H LYS 6 H LYS 6 -6.914 -3.163 -3.163 41 HA LYS 6 HA LYS 6 -5.334 -3.998 -3.998 42 1HB LYS 6 2HB LYS 6 -7.470 -4.994 -4.994 43 2HB LYS 6 1HB LYS 6 -6.272 -6.242 -6.242 44 1HG LYS 6 2HG LYS 6 -6.523 -5.934 -5.934 45 2HG LYS 6 1HG LYS 6 -7.583 -4.546 -4.546 46 1HD LYS 6 2HD LYS 6 -9.362 -5.863 -5.863 47 2HD LYS 6 1HD LYS 6 -8.309 -7.190 -7.190 48 1HE LYS 6 2HE LYS 6 -7.756 -7.225 -7.225 49 2HE LYS 6 1HE LYS 6 -9.388 -6.533 -6.533 50 1HZ LYS 6 2HZ LYS 6 -10.154 -8.304 -8.304 51 2HZ LYS 6 1HZ LYS 6 -8.604 -8.998 -8.998 52 3HZ LYS 6 3HZ LYS 6 -9.523 -8.935 -8.935 53 H ILE 7 H ILE 7 -3.260 -3.221 -3.221 54 HA ILE 7 HA ILE 7 -2.139 -4.268 -4.268 55 HB ILE 7 HB ILE 7 -1.176 -2.421 -2.421 56 1HG1 ILE 7 2HG1 ILE 7 0.814 -4.671 -4.671 57 2HG1 ILE 7 1HG1 ILE 7 0.420 -3.917 -3.917 58 1HG2 ILE 7 3HG2 ILE 7 -1.663 -3.894 -3.894 59 2HG2 ILE 7 2HG2 ILE 7 0.071 -3.575 -3.575 60 3HG2 ILE 7 1HG2 ILE 7 -1.075 -2.237 -2.237 61 1HD1 ILE 7 1HD1 ILE 7 1.090 -2.063 -2.063 62 2HD1 ILE 7 3HD1 ILE 7 2.418 -3.047 -3.047 63 3HD1 ILE 7 2HD1 ILE 7 1.530 -1.986 -1.986 64 H LYS 8 H LYS 8 -0.342 -5.446 -5.446 65 HA LYS 8 HA LYS 8 -0.135 -8.082 -8.082 66 1HB LYS 8 2HB LYS 8 1.543 -6.922 -6.922 67 2HB LYS 8 1HB LYS 8 0.420 -7.063 -7.063 68 1HG LYS 8 2HG LYS 8 1.801 -8.942 -8.942 69 2HG LYS 8 1HG LYS 8 0.414 -9.606 -9.606 70 1HD LYS 8 2HD LYS 8 1.583 -9.534 -9.534 71 2HD LYS 8 1HD LYS 8 2.907 -8.608 -8.608 72 1HE LYS 8 2HE LYS 8 3.936 -10.611 -10.611 73 2HE LYS 8 1HE LYS 8 2.748 -10.888 -10.888 74 1HZ LYS 8 1HZ LYS 8 2.324 -11.499 -11.499 75 2HZ LYS 8 3HZ LYS 8 2.685 -12.650 -12.650 76 3HZ LYS 8 2HZ LYS 8 1.219 -11.792 -11.792 77 H GLY 9 H GLY 9 -2.460 -6.516 -6.516 78 1HA GLY 9 2HA GLY 9 -4.615 -7.994 -7.994 79 2HA GLY 9 1HA GLY 9 -3.580 -9.106 -9.106 80 H ARG 10 H ARG 10 -3.878 -5.550 -5.550 81 HA ARG 10 HA ARG 10 -4.815 -5.688 -5.688 82 1HB ARG 10 2HB ARG 10 -2.247 -5.711 -5.711 83 2HB ARG 10 1HB ARG 10 -2.425 -4.046 -4.046 84 1HG ARG 10 2HG ARG 10 -2.703 -3.270 -3.270 85 2HG ARG 10 1HG ARG 10 -3.913 -4.499 -4.499 86 1HD ARG 10 2HD ARG 10 -1.711 -6.060 -6.060 87 2HD ARG 10 1HD ARG 10 -0.979 -4.517 -4.517 88 HE ARG 10 HE ARG 10 -3.489 -5.071 -5.071 89 1HH1 ARG 10 1HH2 ARG 10 -0.030 -5.591 -5.591 90 2HH1 ARG 10 2HH2 ARG 10 0.022 -5.859 -5.859 91 1HH2 ARG 10 1HH1 ARG 10 -3.375 -5.423 -5.423 92 2HH2 ARG 10 2HH1 ARG 10 -1.850 -5.764 -5.764 93 H THR 11 H THR 11 -6.240 -4.038 -4.038 94 HA THR 11 HA THR 11 -6.657 -1.931 -1.931 95 HB THR 11 HB THR 11 -8.168 -2.389 -2.389 96 HG1 THR 11 1HG THR 11 -9.017 -4.129 -4.129 97 1HG2 THR 11 1HG2 THR 11 -8.944 -1.317 -1.317 98 2HG2 THR 11 3HG2 THR 11 -10.054 -1.523 -1.523 99 3HG2 THR 11 2HG2 THR 11 -8.726 -0.368 -0.368 100 H PHE 12 H PHE 12 -5.857 0.147 0.147 101 HA PHE 12 HA PHE 12 -4.482 0.611 0.611 102 1HB PHE 12 2HB PHE 12 -4.329 1.906 1.906 103 2HB PHE 12 1HB PHE 12 -3.320 2.358 2.358 104 HD1 PHE 12 1HD PHE 12 -4.167 -0.399 -0.399 105 HD2 PHE 12 2HD PHE 12 -1.506 0.977 0.977 106 HE1 PHE 12 1HE PHE 12 -2.618 -2.257 -2.257 107 HE2 PHE 12 2HE PHE 12 0.031 -0.892 -0.892 108 1HZ PHE 12 HZ PHE 12 -0.517 -2.511 -2.511 109 H ARG 13 H ARG 13 -4.396 3.122 3.122 110 HA ARG 13 HA ARG 13 -7.221 4.077 4.077 111 1HB ARG 13 2HB ARG 13 -5.824 3.697 3.697 112 2HB ARG 13 1HB ARG 13 -4.688 4.910 4.910 113 1HG ARG 13 2HG ARG 13 -6.370 6.639 6.639 114 2HG ARG 13 1HG ARG 13 -7.629 5.458 5.458 115 1HD ARG 13 2HD ARG 13 -5.222 5.670 5.670 116 2HD ARG 13 1HD ARG 13 -6.577 6.801 6.801 117 HE ARG 13 HE ARG 13 -6.638 3.984 3.984 118 1HH1 ARG 13 1HH2 ARG 13 -8.565 6.610 6.610 119 2HH1 ARG 13 2HH2 ARG 13 -10.054 5.904 5.904 120 1HH2 ARG 13 1HH1 ARG 13 -8.591 3.104 3.104 121 2HH2 ARG 13 2HH1 ARG 13 -10.071 3.942 3.942 122 H ASN 14 H ASN 14 -3.976 4.943 4.943 123 HA ASN 14 HA ASN 14 -5.125 7.133 7.133 124 1HB ASN 14 2HB ASN 14 -3.369 8.666 8.666 125 2HB ASN 14 1HB ASN 14 -4.381 8.096 8.096 126 1HD2 ASN 14 2HD2 ASN 14 -1.694 6.559 6.559 127 2HD2 ASN 14 1HD2 ASN 14 -3.328 7.018 7.018 128 H GLU 15 H GLU 15 -3.542 7.823 7.823 129 HA GLU 15 HA GLU 15 -2.353 5.623 5.623 130 1HB GLU 15 2HB GLU 15 -3.155 7.873 7.873 131 2HB GLU 15 1HB GLU 15 -1.636 8.546 8.546 132 1HG GLU 15 2HG GLU 15 -0.389 6.926 6.926 133 2HG GLU 15 1HG GLU 15 -1.922 6.313 6.313 134 H LYS 16 H LYS 16 -0.920 8.088 8.088 135 HA LYS 16 HA LYS 16 1.819 7.597 7.597 136 1HB LYS 16 2HB LYS 16 0.364 9.172 9.172 137 2HB LYS 16 1HB LYS 16 0.714 7.915 7.915 138 1HG LYS 16 2HG LYS 16 3.183 8.193 8.193 139 2HG LYS 16 1HG LYS 16 2.589 9.797 9.797 140 1HD LYS 16 2HD LYS 16 1.653 9.690 9.690 141 2HD LYS 16 1HD LYS 16 3.030 8.603 8.603 142 1HE LYS 16 2HE LYS 16 4.586 10.279 10.279 143 2HE LYS 16 1HE LYS 16 3.433 11.228 11.228 144 1HZ LYS 16 1HZ LYS 16 3.177 10.733 10.733 145 2HZ LYS 16 3HZ LYS 16 3.818 12.153 12.153 146 3HZ LYS 16 2HZ LYS 16 2.195 11.741 11.741 147 H GLU 17 H GLU 17 -0.487 5.841 5.841 148 HA GLU 17 HA GLU 17 1.400 3.961 3.961 149 1HB GLU 17 2HB GLU 17 -1.318 4.581 4.581 150 2HB GLU 17 1HB GLU 17 -1.326 2.960 2.960 151 1HG GLU 17 2HG GLU 17 -0.366 2.004 2.004 152 2HG GLU 17 1HG GLU 17 0.553 3.456 3.456 153 H LEU 18 H LEU 18 -0.526 4.082 4.082 154 HA LEU 18 HA LEU 18 -0.039 1.443 1.443 155 1HB LEU 18 2HB LEU 18 -1.291 3.795 3.795 156 2HB LEU 18 1HB LEU 18 0.043 3.667 3.667 157 HG LEU 18 HG LEU 18 -1.866 2.534 2.534 158 1HD1 LEU 18 3HD1 LEU 18 0.600 1.310 1.310 159 2HD1 LEU 18 2HD1 LEU 18 -0.550 0.059 0.059 160 3HD1 LEU 18 1HD1 LEU 18 -0.645 0.787 0.787 161 1HD2 LEU 18 3HD2 LEU 18 -2.041 1.368 1.368 162 2HD2 LEU 18 2HD2 LEU 18 -3.321 2.015 2.015 163 3HD2 LEU 18 1HD2 LEU 18 -2.645 0.419 0.419 164 H ARG 19 H ARG 19 1.808 4.434 4.434 165 HA ARG 19 HA ARG 19 4.033 3.395 3.395 166 1HB ARG 19 2HB ARG 19 3.326 5.756 5.756 167 2HB ARG 19 1HB ARG 19 3.612 5.891 5.891 168 1HG ARG 19 2HG ARG 19 5.903 5.956 5.956 169 2HG ARG 19 1HG ARG 19 5.884 4.925 4.925 170 1HD ARG 19 2HD ARG 19 4.699 7.697 7.697 171 2HD ARG 19 1HD ARG 19 6.446 7.455 7.455 172 HE ARG 19 HE ARG 19 4.868 5.592 5.592 173 1HH1 ARG 19 1HH2 ARG 19 6.252 8.803 8.803 174 2HH1 ARG 19 2HH2 ARG 19 6.309 8.942 8.942 175 1HH2 ARG 19 1HH1 ARG 19 4.959 5.816 5.816 176 2HH2 ARG 19 2HH1 ARG 19 5.586 7.270 7.270 177 H ASP 20 H ASP 20 3.182 3.695 3.695 178 HA ASP 20 HA ASP 20 5.913 3.030 3.030 179 1HB ASP 20 2HB ASP 20 3.456 4.129 4.129 180 2HB ASP 20 1HB ASP 20 3.981 2.791 2.791 181 H PHE 21 H PHE 21 3.477 1.205 1.205 182 HA PHE 21 HA PHE 21 3.642 -1.139 -1.139 183 1HB PHE 21 2HB PHE 21 1.587 -0.516 -0.516 184 2HB PHE 21 1HB PHE 21 2.464 -0.679 -0.679 185 HD1 PHE 21 2HD PHE 21 1.285 -2.540 -2.540 186 HD2 PHE 21 1HD PHE 21 2.850 -2.804 -2.804 187 HE1 PHE 21 2HE PHE 21 0.846 -4.974 -4.974 188 HE2 PHE 21 1HE PHE 21 2.411 -5.241 -5.241 189 1HZ PHE 21 HZ PHE 21 1.403 -6.331 -6.331 190 H ILE 22 H ILE 22 4.640 -0.237 -0.237 191 HA ILE 22 HA ILE 22 6.085 -2.582 -2.582 192 HB ILE 22 HB ILE 22 6.571 0.301 0.301 193 1HG1 ILE 22 2HG1 ILE 22 4.289 -0.483 -0.483 194 2HG1 ILE 22 1HG1 ILE 22 5.219 -0.262 -0.262 195 1HG2 ILE 22 1HG2 ILE 22 7.752 -2.272 -2.272 196 2HG2 ILE 22 3HG2 ILE 22 7.405 -1.043 -1.043 197 3HG2 ILE 22 2HG2 ILE 22 8.493 -0.677 -0.677 198 1HD1 ILE 22 3HD1 ILE 22 5.792 -2.769 -2.769 199 2HD1 ILE 22 2HD1 ILE 22 4.492 -2.851 -2.851 200 3HD1 ILE 22 1HD1 ILE 22 4.143 -2.358 -2.358 201 H GLU 23 H GLU 23 6.975 0.261 0.261 202 HA GLU 23 HA GLU 23 9.775 -0.235 -0.235 203 1HB GLU 23 2HB GLU 23 8.373 1.822 1.822 204 2HB GLU 23 1HB GLU 23 7.944 0.956 0.956 205 1HG GLU 23 2HG GLU 23 10.147 0.979 0.979 206 2HG GLU 23 1HG GLU 23 10.831 1.257 1.257 207 H LYS 24 H LYS 24 6.975 -1.244 -1.244 208 HA LYS 24 HA LYS 24 8.675 -3.030 -3.030 209 1HB LYS 24 2HB LYS 24 5.743 -2.228 -2.228 210 2HB LYS 24 1HB LYS 24 6.516 -3.253 -3.253 211 1HG LYS 24 2HG LYS 24 7.853 -0.662 -0.662 212 2HG LYS 24 1HG LYS 24 6.322 -0.578 -0.578 213 1HD LYS 24 2HD LYS 24 8.505 -2.478 -2.478 214 2HD LYS 24 1HD LYS 24 8.471 -0.806 -0.806 215 1HE LYS 24 2HE LYS 24 5.909 -1.452 -1.452 216 2HE LYS 24 1HE LYS 24 6.642 -3.060 -3.060 217 1HZ LYS 24 1HZ LYS 24 8.336 -2.096 -2.096 218 2HZ LYS 24 3HZ LYS 24 7.602 -0.573 -0.573 219 3HZ LYS 24 2HZ LYS 24 6.785 -1.846 -1.846 220 H PHE 25 H PHE 25 7.748 -3.398 -3.398 221 HA PHE 25 HA PHE 25 6.305 -6.007 -6.007 222 1HB PHE 25 2HB PHE 25 5.300 -4.284 -4.284 223 2HB PHE 25 1HB PHE 25 6.837 -3.945 -3.945 224 HD1 PHE 25 2HD PHE 25 5.380 -7.311 -7.311 225 HD2 PHE 25 1HD PHE 25 6.316 -4.279 -4.279 226 HE1 PHE 25 2HE PHE 25 4.823 -8.894 -8.894 227 HE2 PHE 25 1HE PHE 25 5.757 -5.866 -5.866 228 1HZ PHE 25 HZ PHE 25 5.010 -8.171 -8.171 229 H LYS 26 H LYS 26 9.452 -4.990 -4.990 230 HA LYS 26 HA LYS 26 11.486 -6.061 -6.061 231 1HB LYS 26 2HB LYS 26 9.876 -8.061 -8.061 232 2HB LYS 26 1HB LYS 26 9.963 -8.430 -8.430 233 1HG LYS 26 2HG LYS 26 12.406 -8.521 -8.521 234 2HG LYS 26 1HG LYS 26 12.366 -8.066 -8.066 235 1HD LYS 26 2HD LYS 26 10.707 -10.190 -10.190 236 2HD LYS 26 1HD LYS 26 11.721 -10.673 -10.673 237 1HE LYS 26 2HE LYS 26 13.633 -9.804 -9.804 238 2HE LYS 26 1HE LYS 26 12.421 -10.438 -10.438 239 1HZ LYS 26 2HZ LYS 26 12.271 -12.428 -12.428 240 2HZ LYS 26 1HZ LYS 26 13.617 -11.847 -11.847 241 3HZ LYS 26 3HZ LYS 26 13.773 -12.259 -12.259 242 H GLY 27 H GLY 27 9.742 -4.569 -4.569 243 1HA GLY 27 2HA GLY 27 11.059 -5.587 -5.587 244 2HA GLY 27 1HA GLY 27 9.434 -4.899 -4.899 245 H ARG 28 H ARG 28 9.986 -2.767 -2.767 246 HA ARG 28 HA ARG 28 10.674 -0.522 -0.522 247 1HB ARG 28 2HB ARG 28 13.023 -2.174 -2.174 248 2HB ARG 28 1HB ARG 28 13.159 -0.419 -0.419 249 1HG ARG 28 2HG ARG 28 12.465 -0.263 -0.263 250 2HG ARG 28 1HG ARG 28 12.446 -2.025 -2.025 251 1HD ARG 28 2HD ARG 28 14.621 -1.711 -1.711 252 2HD ARG 28 1HD ARG 28 14.933 -1.623 -1.623 253 HE ARG 28 HE ARG 28 14.136 0.961 0.961 254 1HH1 ARG 28 1HH2 ARG 28 16.711 -1.249 -1.249 255 2HH1 ARG 28 2HH2 ARG 28 17.816 0.027 0.027 256 1HH2 ARG 28 1HH1 ARG 28 15.598 2.577 2.577 257 2HH2 ARG 28 2HH1 ARG 28 17.195 2.170 2.170 Start of MODEL 29 1 1H GLN 1 2HT GLN 1 -14.248 2.537 2.537 2 2H GLN 1 1HT GLN 1 -15.928 2.598 2.598 3 3H GLN 1 3HT GLN 1 -15.101 3.979 3.979 4 HA GLN 1 HA GLN 1 -15.617 4.178 4.178 5 1HB GLN 1 2HB GLN 1 -14.512 1.425 1.425 6 2HB GLN 1 1HB GLN 1 -14.094 2.321 2.321 7 1HG GLN 1 2HG GLN 1 -16.518 2.827 2.827 8 2HG GLN 1 1HG GLN 1 -16.890 1.812 1.812 9 1HE2 GLN 1 2HE2 GLN 1 -16.645 0.003 0.003 10 2HE2 GLN 1 1HE2 GLN 1 -17.055 1.631 1.631 11 H GLN 2 H GLN 2 -12.447 2.628 2.628 12 HA GLN 2 HA GLN 2 -11.163 5.282 5.282 13 1HB GLN 2 2HB GLN 2 -9.269 3.702 3.702 14 2HB GLN 2 1HB GLN 2 -10.661 4.101 4.101 15 1HG GLN 2 2HG GLN 2 -11.702 1.977 1.977 16 2HG GLN 2 1HG GLN 2 -10.510 1.594 1.594 17 1HE2 GLN 2 2HE2 GLN 2 -8.393 0.068 0.068 18 2HE2 GLN 2 1HE2 GLN 2 -8.961 0.150 0.150 19 H TYR 3 H TYR 3 -9.115 2.538 2.538 20 HA TYR 3 HA TYR 3 -8.786 3.615 3.615 21 1HB TYR 3 2HB TYR 3 -6.912 2.767 2.767 22 2HB TYR 3 1HB TYR 3 -6.425 2.481 2.481 23 HD1 TYR 3 1HD TYR 3 -8.103 5.192 5.192 24 HD2 TYR 3 2HD TYR 3 -5.174 4.167 4.167 25 HE1 TYR 3 1HE TYR 3 -7.528 7.589 7.589 26 HE2 TYR 3 2HE TYR 3 -4.596 6.551 6.551 27 HH TYR 3 HH TYR 3 -6.499 9.044 9.044 28 H THR 4 H THR 4 -9.513 2.186 2.186 29 HA THR 4 HA THR 4 -9.972 -0.625 -0.625 30 HB THR 4 HB THR 4 -9.896 0.772 0.772 31 HG1 THR 4 1HG THR 4 -11.546 1.879 1.879 32 1HG2 THR 4 1HG2 THR 4 -11.344 -1.634 -1.634 33 2HG2 THR 4 3HG2 THR 4 -11.817 -0.858 -0.858 34 3HG2 THR 4 2HG2 THR 4 -10.217 -1.584 -1.584 35 H ALA 5 H ALA 5 -7.160 1.079 1.079 36 HA ALA 5 HA ALA 5 -5.788 -0.495 -0.495 37 1HB ALA 5 3HB ALA 5 -5.266 1.641 1.641 38 2HB ALA 5 2HB ALA 5 -4.197 0.396 0.396 39 3HB ALA 5 1HB ALA 5 -4.075 0.873 0.873 40 H LYS 6 H LYS 6 -6.252 -2.748 -2.748 41 HA LYS 6 HA LYS 6 -5.451 -3.987 -3.987 42 1HB LYS 6 2HB LYS 6 -7.505 -4.379 -4.379 43 2HB LYS 6 1HB LYS 6 -6.393 -5.686 -5.686 44 1HG LYS 6 2HG LYS 6 -6.667 -6.737 -6.737 45 2HG LYS 6 1HG LYS 6 -6.912 -5.224 -5.224 46 1HD LYS 6 2HD LYS 6 -9.170 -5.172 -5.172 47 2HD LYS 6 1HD LYS 6 -8.992 -5.988 -5.988 48 1HE LYS 6 2HE LYS 6 -8.306 -7.579 -7.579 49 2HE LYS 6 1HE LYS 6 -10.024 -7.257 -7.257 50 1HZ LYS 6 1HZ LYS 6 -9.603 -7.937 -7.937 51 2HZ LYS 6 3HZ LYS 6 -8.060 -8.460 -8.460 52 3HZ LYS 6 2HZ LYS 6 -9.444 -9.200 -9.200 53 H ILE 7 H ILE 7 -3.148 -3.179 -3.179 54 HA ILE 7 HA ILE 7 -1.723 -4.347 -4.347 55 HB ILE 7 HB ILE 7 -0.787 -2.579 -2.579 56 1HG1 ILE 7 2HG1 ILE 7 0.910 -4.904 -4.904 57 2HG1 ILE 7 1HG1 ILE 7 0.816 -4.396 -4.396 58 1HG2 ILE 7 1HG2 ILE 7 -1.744 -4.025 -4.025 59 2HG2 ILE 7 3HG2 ILE 7 -0.057 -3.565 -3.565 60 3HG2 ILE 7 2HG2 ILE 7 -1.266 -2.333 -2.333 61 1HD1 ILE 7 3HD1 ILE 7 1.432 -2.428 -2.428 62 2HD1 ILE 7 2HD1 ILE 7 2.705 -3.383 -3.383 63 3HD1 ILE 7 1HD1 ILE 7 1.738 -2.269 -2.269 64 H LYS 8 H LYS 8 -0.599 -5.606 -5.606 65 HA LYS 8 HA LYS 8 -0.225 -8.236 -8.236 66 1HB LYS 8 2HB LYS 8 0.301 -6.715 -6.715 67 2HB LYS 8 1HB LYS 8 -0.401 -8.255 -8.255 68 1HG LYS 8 2HG LYS 8 1.734 -8.281 -8.281 69 2HG LYS 8 1HG LYS 8 2.219 -8.001 -8.001 70 1HD LYS 8 2HD LYS 8 0.960 -10.059 -10.059 71 2HD LYS 8 1HD LYS 8 0.631 -10.363 -10.363 72 1HE LYS 8 2HE LYS 8 2.573 -11.601 -11.601 73 2HE LYS 8 1HE LYS 8 3.327 -10.019 -10.019 74 1HZ LYS 8 2HZ LYS 8 3.199 -9.663 -9.663 75 2HZ LYS 8 1HZ LYS 8 2.725 -11.285 -11.285 76 3HZ LYS 8 3HZ LYS 8 4.256 -10.913 -10.913 77 H GLY 9 H GLY 9 -2.910 -6.630 -6.630 78 1HA GLY 9 2HA GLY 9 -5.083 -7.940 -7.940 79 2HA GLY 9 1HA GLY 9 -4.373 -9.197 -9.197 80 H ARG 10 H ARG 10 -4.438 -5.654 -5.654 81 HA ARG 10 HA ARG 10 -6.227 -5.968 -5.968 82 1HB ARG 10 2HB ARG 10 -4.473 -4.501 -4.501 83 2HB ARG 10 1HB ARG 10 -4.218 -6.240 -6.240 84 1HG ARG 10 2HG ARG 10 -2.920 -5.225 -5.225 85 2HG ARG 10 1HG ARG 10 -2.578 -4.042 -4.042 86 1HD ARG 10 2HD ARG 10 -0.862 -5.839 -5.839 87 2HD ARG 10 1HD ARG 10 -1.761 -5.845 -5.845 88 HE ARG 10 HE ARG 10 -3.244 -7.526 -7.526 89 1HH1 ARG 10 1HH2 ARG 10 0.123 -7.405 -7.405 90 2HH1 ARG 10 2HH2 ARG 10 0.322 -9.117 -9.117 91 1HH2 ARG 10 1HH1 ARG 10 -2.944 -9.732 -9.732 92 2HH2 ARG 10 2HH1 ARG 10 -1.394 -10.423 -10.423 93 H THR 11 H THR 11 -7.414 -4.138 -4.138 94 HA THR 11 HA THR 11 -7.315 -1.921 -1.921 95 HB THR 11 HB THR 11 -9.453 -2.844 -2.844 96 HG1 THR 11 1HG THR 11 -10.370 -0.918 -0.918 97 1HG2 THR 11 1HG2 THR 11 -8.097 -2.839 -2.839 98 2HG2 THR 11 3HG2 THR 11 -9.498 -1.780 -1.780 99 3HG2 THR 11 2HG2 THR 11 -9.709 -3.452 -3.452 100 H PHE 12 H PHE 12 -6.403 0.126 0.126 101 HA PHE 12 HA PHE 12 -4.873 0.272 0.272 102 1HB PHE 12 2HB PHE 12 -4.703 1.554 1.554 103 2HB PHE 12 1HB PHE 12 -3.747 2.146 2.146 104 HD1 PHE 12 1HD PHE 12 -4.661 -1.160 -1.160 105 HD2 PHE 12 2HD PHE 12 -1.631 1.256 1.256 106 HE1 PHE 12 1HE PHE 12 -3.016 -2.950 -2.950 107 HE2 PHE 12 2HE PHE 12 0.019 -0.560 -0.560 108 1HZ PHE 12 HZ PHE 12 -0.675 -2.661 -2.661 109 H ARG 13 H ARG 13 -4.516 2.834 2.834 110 HA ARG 13 HA ARG 13 -7.263 3.958 3.958 111 1HB ARG 13 2HB ARG 13 -5.641 3.258 3.258 112 2HB ARG 13 1HB ARG 13 -4.731 4.703 4.703 113 1HG ARG 13 2HG ARG 13 -7.539 5.364 5.364 114 2HG ARG 13 1HG ARG 13 -7.030 4.542 4.542 115 1HD ARG 13 2HD ARG 13 -4.928 6.220 6.220 116 2HD ARG 13 1HD ARG 13 -6.200 7.197 7.197 117 HE ARG 13 HE ARG 13 -7.227 7.400 7.400 118 1HH1 ARG 13 1HH2 ARG 13 -4.981 4.720 4.720 119 2HH1 ARG 13 2HH2 ARG 13 -5.187 4.428 4.428 120 1HH2 ARG 13 1HH1 ARG 13 -7.465 6.986 6.986 121 2HH2 ARG 13 2HH1 ARG 13 -6.580 5.695 5.695 122 H ASN 14 H ASN 14 -3.959 4.698 4.698 123 HA ASN 14 HA ASN 14 -5.002 7.060 7.060 124 1HB ASN 14 2HB ASN 14 -3.300 8.505 8.505 125 2HB ASN 14 1HB ASN 14 -4.222 7.754 7.754 126 1HD2 ASN 14 1HD2 ASN 14 -3.095 6.314 6.314 127 2HD2 ASN 14 2HD2 ASN 14 -1.429 6.015 6.015 128 H GLU 15 H GLU 15 -3.567 7.724 7.724 129 HA GLU 15 HA GLU 15 -2.328 5.613 5.613 130 1HB GLU 15 2HB GLU 15 -3.233 7.928 7.928 131 2HB GLU 15 1HB GLU 15 -1.630 8.529 8.529 132 1HG GLU 15 2HG GLU 15 -0.629 6.842 6.842 133 2HG GLU 15 1HG GLU 15 -2.258 6.378 6.378 134 H LYS 16 H LYS 16 -0.925 8.075 8.075 135 HA LYS 16 HA LYS 16 1.817 7.705 7.705 136 1HB LYS 16 2HB LYS 16 0.319 9.162 9.162 137 2HB LYS 16 1HB LYS 16 0.860 7.925 7.925 138 1HG LYS 16 2HG LYS 16 3.222 8.408 8.408 139 2HG LYS 16 1HG LYS 16 2.478 9.948 9.948 140 1HD LYS 16 2HD LYS 16 3.296 10.487 10.487 141 2HD LYS 16 1HD LYS 16 1.697 9.892 9.892 142 1HE LYS 16 2HE LYS 16 3.090 8.688 8.688 143 2HE LYS 16 1HE LYS 16 2.929 7.550 7.550 144 1HZ LYS 16 3HZ LYS 16 5.062 9.607 9.607 145 2HZ LYS 16 2HZ LYS 16 5.273 7.997 7.997 146 3HZ LYS 16 1HZ LYS 16 4.943 8.348 8.348 147 H GLU 17 H GLU 17 -0.334 5.826 5.826 148 HA GLU 17 HA GLU 17 1.663 4.022 4.022 149 1HB GLU 17 2HB GLU 17 -0.898 4.530 4.530 150 2HB GLU 17 1HB GLU 17 -1.174 3.169 3.169 151 1HG GLU 17 2HG GLU 17 0.303 1.753 1.753 152 2HG GLU 17 1HG GLU 17 0.679 3.114 3.114 153 H LEU 18 H LEU 18 -0.432 3.971 3.971 154 HA LEU 18 HA LEU 18 0.183 1.366 1.366 155 1HB LEU 18 2HB LEU 18 -0.999 3.841 3.841 156 2HB LEU 18 1HB LEU 18 0.089 3.262 3.262 157 HG LEU 18 HG LEU 18 -2.066 2.328 2.328 158 1HD1 LEU 18 1HD1 LEU 18 0.046 0.776 0.776 159 2HD1 LEU 18 3HD1 LEU 18 -0.741 0.025 0.025 160 3HD1 LEU 18 2HD1 LEU 18 -1.551 0.050 0.050 161 1HD2 LEU 18 3HD2 LEU 18 -2.078 1.949 1.949 162 2HD2 LEU 18 2HD2 LEU 18 -3.387 2.431 2.431 163 3HD2 LEU 18 1HD2 LEU 18 -2.922 0.733 0.733 164 H ARG 19 H ARG 19 1.866 4.443 4.443 165 HA ARG 19 HA ARG 19 4.069 3.523 3.523 166 1HB ARG 19 2HB ARG 19 3.278 5.948 5.948 167 2HB ARG 19 1HB ARG 19 4.975 5.770 5.770 168 1HG ARG 19 2HG ARG 19 2.869 5.321 5.321 169 2HG ARG 19 1HG ARG 19 3.300 6.974 6.974 170 1HD ARG 19 2HD ARG 19 4.937 6.683 6.683 171 2HD ARG 19 1HD ARG 19 5.784 5.843 5.843 172 HE ARG 19 HE ARG 19 3.885 4.142 4.142 173 1HH1 ARG 19 1HH2 ARG 19 7.169 5.346 5.346 174 2HH1 ARG 19 2HH2 ARG 19 7.794 4.002 4.002 175 1HH2 ARG 19 1HH1 ARG 19 4.738 2.426 2.426 176 2HH2 ARG 19 2HH1 ARG 19 6.436 2.366 2.366 177 H ASP 20 H ASP 20 3.396 3.736 3.736 178 HA ASP 20 HA ASP 20 6.184 3.025 3.025 179 1HB ASP 20 2HB ASP 20 3.627 3.622 3.622 180 2HB ASP 20 1HB ASP 20 5.092 3.089 3.089 181 H PHE 21 H PHE 21 3.796 1.223 1.223 182 HA PHE 21 HA PHE 21 3.873 -1.066 -1.066 183 1HB PHE 21 2HB PHE 21 1.823 -0.364 -0.364 184 2HB PHE 21 1HB PHE 21 2.663 -0.689 -0.689 185 HD1 PHE 21 2HD PHE 21 1.184 -2.197 -2.197 186 HD2 PHE 21 1HD PHE 21 3.160 -2.952 -2.952 187 HE1 PHE 21 2HE PHE 21 0.631 -4.597 -4.597 188 HE2 PHE 21 1HE PHE 21 2.598 -5.362 -5.362 189 1HZ PHE 21 HZ PHE 21 1.333 -6.186 -6.186 190 H ILE 22 H ILE 22 4.720 -0.390 -0.390 191 HA ILE 22 HA ILE 22 6.165 -2.804 -2.804 192 HB ILE 22 HB ILE 22 6.435 -0.090 -0.090 193 1HG1 ILE 22 2HG1 ILE 22 4.784 -2.507 -2.507 194 2HG1 ILE 22 1HG1 ILE 22 4.138 -1.051 -1.051 195 1HG2 ILE 22 3HG2 ILE 22 7.877 -2.566 -2.566 196 2HG2 ILE 22 2HG2 ILE 22 6.956 -2.147 -2.147 197 3HG2 ILE 22 1HG2 ILE 22 8.117 -1.001 -1.001 198 1HD1 ILE 22 1HD1 ILE 22 5.657 -1.049 -1.049 199 2HD1 ILE 22 3HD1 ILE 22 3.899 -1.113 -1.113 200 3HD1 ILE 22 2HD1 ILE 22 4.770 0.295 0.295 201 H GLU 23 H GLU 23 7.042 0.264 0.264 202 HA GLU 23 HA GLU 23 9.890 -0.048 -0.048 203 1HB GLU 23 2HB GLU 23 8.458 2.010 2.010 204 2HB GLU 23 1HB GLU 23 8.186 1.302 1.302 205 1HG GLU 23 2HG GLU 23 10.049 2.791 2.791 206 2HG GLU 23 1HG GLU 23 10.718 1.159 1.159 207 H LYS 24 H LYS 24 7.311 -1.075 -1.075 208 HA LYS 24 HA LYS 24 9.242 -2.519 -2.519 209 1HB LYS 24 2HB LYS 24 6.307 -1.769 -1.769 210 2HB LYS 24 1HB LYS 24 7.083 -2.797 -2.797 211 1HG LYS 24 2HG LYS 24 8.127 -0.056 -0.056 212 2HG LYS 24 1HG LYS 24 7.008 -0.326 -0.326 213 1HD LYS 24 2HD LYS 24 9.339 -2.133 -2.133 214 2HD LYS 24 1HD LYS 24 9.754 -0.431 -0.431 215 1HE LYS 24 2HE LYS 24 8.569 -0.227 -0.227 216 2HE LYS 24 1HE LYS 24 7.496 -1.589 -1.589 217 1HZ LYS 24 3HZ LYS 24 10.424 -1.901 -1.901 218 2HZ LYS 24 2HZ LYS 24 9.325 -2.083 -2.083 219 3HZ LYS 24 1HZ LYS 24 9.248 -3.122 -3.122 220 H PHE 25 H PHE 25 8.013 -3.241 -3.241 221 HA PHE 25 HA PHE 25 6.769 -5.871 -5.871 222 1HB PHE 25 2HB PHE 25 5.726 -4.314 -4.314 223 2HB PHE 25 1HB PHE 25 7.230 -4.159 -4.159 224 HD1 PHE 25 1HD PHE 25 5.957 -7.419 -7.419 225 HD2 PHE 25 2HD PHE 25 6.345 -4.734 -4.734 226 HE1 PHE 25 1HE PHE 25 5.250 -9.236 -9.236 227 HE2 PHE 25 2HE PHE 25 5.647 -6.560 -6.560 228 1HZ PHE 25 HZ PHE 25 5.099 -8.807 -8.807 229 H LYS 26 H LYS 26 9.893 -4.762 -4.762 230 HA LYS 26 HA LYS 26 11.944 -5.817 -5.817 231 1HB LYS 26 2HB LYS 26 10.310 -7.697 -7.697 232 2HB LYS 26 1HB LYS 26 10.668 -8.466 -8.466 233 1HG LYS 26 2HG LYS 26 13.032 -8.364 -8.364 234 2HG LYS 26 1HG LYS 26 12.816 -7.307 -7.307 235 1HD LYS 26 2HD LYS 26 12.021 -9.032 -9.032 236 2HD LYS 26 1HD LYS 26 11.493 -10.002 -10.002 237 1HE LYS 26 2HE LYS 26 13.822 -10.501 -10.501 238 2HE LYS 26 1HE LYS 26 14.394 -9.465 -9.465 239 1HZ LYS 26 1HZ LYS 26 12.571 -11.788 -11.788 240 2HZ LYS 26 3HZ LYS 26 14.238 -11.825 -11.825 241 3HZ LYS 26 2HZ LYS 26 13.224 -10.827 -10.827 242 H GLY 27 H GLY 27 10.118 -4.791 -4.791 243 1HA GLY 27 2HA GLY 27 11.269 -6.279 -6.279 244 2HA GLY 27 1HA GLY 27 9.555 -5.868 -5.868 245 H ARG 28 H ARG 28 9.651 -3.306 -3.306 246 HA ARG 28 HA ARG 28 9.920 -1.059 -1.059 247 1HB ARG 28 2HB ARG 28 12.344 -2.135 -2.135 248 2HB ARG 28 1HB ARG 28 12.589 -1.696 -1.696 249 1HG ARG 28 2HG ARG 28 11.582 0.603 0.603 250 2HG ARG 28 1HG ARG 28 11.939 0.097 0.097 251 1HD ARG 28 2HD ARG 28 14.300 -0.169 -0.169 252 2HD ARG 28 1HD ARG 28 13.991 0.149 0.149 253 HE ARG 28 HE ARG 28 12.900 2.356 2.356 254 1HH1 ARG 28 1HH2 ARG 28 16.032 0.804 0.804 255 2HH1 ARG 28 2HH2 ARG 28 16.858 2.283 2.283 256 1HH2 ARG 28 1HH1 ARG 28 14.011 4.245 4.245 257 2HH2 ARG 28 2HH1 ARG 28 15.729 4.210 4.210 Start of MODEL 30 1 1H GLN 1 2HT GLN 1 -10.247 9.694 9.694 2 2H GLN 1 1HT GLN 1 -8.881 10.528 10.528 3 3H GLN 1 3HT GLN 1 -8.722 9.399 9.399 4 HA GLN 1 HA GLN 1 -7.930 8.431 8.431 5 1HB GLN 1 2HB GLN 1 -10.415 9.785 9.785 6 2HB GLN 1 1HB GLN 1 -10.214 8.183 8.183 7 1HG GLN 1 2HG GLN 1 -9.097 9.581 9.581 8 2HG GLN 1 1HG GLN 1 -7.786 8.968 8.968 9 1HE2 GLN 1 2HE2 GLN 1 -8.606 12.932 12.932 10 2HE2 GLN 1 1HE2 GLN 1 -9.449 11.843 11.843 11 H GLN 2 H GLN 2 -9.103 6.290 6.290 12 HA GLN 2 HA GLN 2 -9.956 4.168 4.168 13 1HB GLN 2 2HB GLN 2 -11.981 5.772 5.772 14 2HB GLN 2 1HB GLN 2 -11.695 5.479 5.479 15 1HG GLN 2 2HG GLN 2 -11.762 3.078 3.078 16 2HG GLN 2 1HG GLN 2 -13.299 3.906 3.906 17 1HE2 GLN 2 2HE2 GLN 2 -11.505 1.966 1.966 18 2HE2 GLN 2 1HE2 GLN 2 -10.645 2.231 2.231 19 H TYR 3 H TYR 3 -8.159 3.257 3.257 20 HA TYR 3 HA TYR 3 -7.716 3.590 3.590 21 1HB TYR 3 2HB TYR 3 -6.014 2.580 2.580 22 2HB TYR 3 1HB TYR 3 -5.469 2.635 2.635 23 HD1 TYR 3 1HD TYR 3 -6.884 4.729 4.729 24 HD2 TYR 3 2HD TYR 3 -4.619 4.640 4.640 25 HE1 TYR 3 1HE TYR 3 -6.428 7.140 7.140 26 HE2 TYR 3 2HE TYR 3 -4.139 7.063 7.063 27 HH TYR 3 HH TYR 3 -5.407 9.072 9.072 28 H THR 4 H THR 4 -8.635 2.044 2.044 29 HA THR 4 HA THR 4 -9.378 -0.579 -0.579 30 HB THR 4 HB THR 4 -9.384 0.440 0.440 31 HG1 THR 4 1HG THR 4 -10.808 1.811 1.811 32 1HG2 THR 4 1HG2 THR 4 -10.800 -1.743 -1.743 33 2HG2 THR 4 3HG2 THR 4 -11.533 -1.033 -1.033 34 3HG2 THR 4 2HG2 THR 4 -9.964 -1.830 -1.830 35 H ALA 5 H ALA 5 -6.483 0.663 0.663 36 HA ALA 5 HA ALA 5 -5.486 -1.368 -1.368 37 1HB ALA 5 2HB ALA 5 -4.614 1.003 1.003 38 2HB ALA 5 1HB ALA 5 -3.652 -0.101 -0.101 39 3HB ALA 5 3HB ALA 5 -3.539 -0.162 -0.162 40 H LYS 6 H LYS 6 -6.210 -3.415 -3.415 41 HA LYS 6 HA LYS 6 -5.284 -4.206 -4.206 42 1HB LYS 6 2HB LYS 6 -6.826 -5.436 -5.436 43 2HB LYS 6 1HB LYS 6 -6.301 -6.432 -6.432 44 1HG LYS 6 2HG LYS 6 -7.616 -3.863 -3.863 45 2HG LYS 6 1HG LYS 6 -8.653 -5.092 -5.092 46 1HD LYS 6 2HD LYS 6 -7.306 -6.634 -6.634 47 2HD LYS 6 1HD LYS 6 -7.261 -5.096 -5.096 48 1HE LYS 6 2HE LYS 6 -9.498 -5.156 -5.156 49 2HE LYS 6 1HE LYS 6 -9.899 -5.752 -5.752 50 1HZ LYS 6 3HZ LYS 6 -8.872 -7.904 -7.904 51 2HZ LYS 6 2HZ LYS 6 -8.791 -7.315 -7.315 52 3HZ LYS 6 1HZ LYS 6 -10.299 -7.526 -7.526 53 H ILE 7 H ILE 7 -2.972 -3.605 -3.605 54 HA ILE 7 HA ILE 7 -1.615 -5.242 -5.242 55 HB ILE 7 HB ILE 7 -0.641 -3.245 -3.245 56 1HG1 ILE 7 2HG1 ILE 7 1.035 -5.425 -5.425 57 2HG1 ILE 7 1HG1 ILE 7 0.976 -5.091 -5.091 58 1HG2 ILE 7 2HG2 ILE 7 -1.574 -4.104 -4.104 59 2HG2 ILE 7 1HG2 ILE 7 0.140 -3.704 -3.704 60 3HG2 ILE 7 3HG2 ILE 7 -1.007 -2.509 -2.509 61 1HD1 ILE 7 3HD1 ILE 7 1.564 -2.891 -2.891 62 2HD1 ILE 7 2HD1 ILE 7 2.847 -3.971 -3.971 63 3HD1 ILE 7 1HD1 ILE 7 1.965 -2.983 -2.983 64 H LYS 8 H LYS 8 -0.409 -5.792 -5.792 65 HA LYS 8 HA LYS 8 -0.038 -8.569 -8.569 66 1HB LYS 8 2HB LYS 8 0.801 -6.701 -6.701 67 2HB LYS 8 1HB LYS 8 -0.400 -7.525 -7.525 68 1HG LYS 8 2HG LYS 8 1.654 -9.088 -9.088 69 2HG LYS 8 1HG LYS 8 2.035 -8.427 -8.427 70 1HD LYS 8 2HD LYS 8 -0.102 -9.567 -9.567 71 2HD LYS 8 1HD LYS 8 -0.112 -10.434 -10.434 72 1HE LYS 8 2HE LYS 8 2.504 -10.461 -10.461 73 2HE LYS 8 1HE LYS 8 1.207 -11.325 -11.325 74 1HZ LYS 8 1HZ LYS 8 1.715 -11.618 -11.618 75 2HZ LYS 8 3HZ LYS 8 2.394 -12.654 -12.654 76 3HZ LYS 8 2HZ LYS 8 0.706 -12.573 -12.573 77 H GLY 9 H GLY 9 -2.812 -6.726 -6.726 78 1HA GLY 9 2HA GLY 9 -4.980 -8.042 -8.042 79 2HA GLY 9 1HA GLY 9 -4.246 -9.211 -9.211 80 H ARG 10 H ARG 10 -4.217 -5.649 -5.649 81 HA ARG 10 HA ARG 10 -5.800 -5.698 -5.698 82 1HB ARG 10 2HB ARG 10 -3.868 -3.905 -3.905 83 2HB ARG 10 1HB ARG 10 -3.800 -5.606 -5.606 84 1HG ARG 10 2HG ARG 10 -2.431 -6.020 -6.020 85 2HG ARG 10 1HG ARG 10 -2.409 -4.279 -4.279 86 1HD ARG 10 2HD ARG 10 -0.463 -4.437 -4.437 87 2HD ARG 10 1HD ARG 10 -1.599 -4.339 -4.339 88 HE ARG 10 HE ARG 10 -1.379 -7.064 -7.064 89 1HH1 ARG 10 1HH2 ARG 10 0.334 -4.617 -4.617 90 2HH1 ARG 10 2HH2 ARG 10 1.188 -5.783 -5.783 91 1HH2 ARG 10 1HH1 ARG 10 -0.252 -8.533 -8.533 92 2HH2 ARG 10 2HH1 ARG 10 0.862 -7.976 -7.976 93 H THR 11 H THR 11 -6.974 -3.831 -3.831 94 HA THR 11 HA THR 11 -7.188 -1.898 -1.898 95 HB THR 11 HB THR 11 -8.564 -1.967 -1.967 96 HG1 THR 11 1HG THR 11 -9.778 -3.523 -3.523 97 1HG2 THR 11 3HG2 THR 11 -8.654 0.006 0.006 98 2HG2 THR 11 2HG2 THR 11 -9.864 -1.053 -1.053 99 3HG2 THR 11 1HG2 THR 11 -10.076 -0.467 -0.467 100 H PHE 12 H PHE 12 -6.068 0.072 0.072 101 HA PHE 12 HA PHE 12 -4.460 0.617 0.617 102 1HB PHE 12 2HB PHE 12 -4.439 1.586 1.586 103 2HB PHE 12 1HB PHE 12 -3.357 2.231 2.231 104 HD1 PHE 12 1HD PHE 12 -4.520 -1.014 -1.014 105 HD2 PHE 12 2HD PHE 12 -1.352 1.124 1.124 106 HE1 PHE 12 1HE PHE 12 -3.023 -2.950 -2.950 107 HE2 PHE 12 2HE PHE 12 0.149 -0.829 -0.829 108 1HZ PHE 12 HZ PHE 12 -0.694 -2.865 -2.865 109 H ARG 13 H ARG 13 -4.856 2.341 2.341 110 HA ARG 13 HA ARG 13 -7.330 3.814 3.814 111 1HB ARG 13 2HB ARG 13 -4.781 4.066 4.066 112 2HB ARG 13 1HB ARG 13 -6.182 5.101 5.101 113 1HG ARG 13 2HG ARG 13 -7.494 3.358 3.358 114 2HG ARG 13 1HG ARG 13 -6.595 2.137 2.137 115 1HD ARG 13 2HD ARG 13 -4.699 3.258 3.258 116 2HD ARG 13 1HD ARG 13 -6.171 3.058 3.058 117 HE ARG 13 HE ARG 13 -6.063 0.698 0.698 118 1HH1 ARG 13 1HH2 ARG 13 -3.729 2.418 2.418 119 2HH1 ARG 13 2HH2 ARG 13 -2.913 0.970 0.970 120 1HH2 ARG 13 1HH1 ARG 13 -4.978 -1.148 -1.148 121 2HH2 ARG 13 2HH1 ARG 13 -3.611 -1.028 -1.028 122 H ASN 14 H ASN 14 -3.981 5.099 5.099 123 HA ASN 14 HA ASN 14 -4.985 7.314 7.314 124 1HB ASN 14 2HB ASN 14 -3.092 8.579 8.579 125 2HB ASN 14 1HB ASN 14 -4.121 7.927 7.927 126 1HD2 ASN 14 2HD2 ASN 14 -1.619 5.757 5.757 127 2HD2 ASN 14 1HD2 ASN 14 -3.263 6.177 6.177 128 H GLU 15 H GLU 15 -3.260 8.150 8.150 129 HA GLU 15 HA GLU 15 -2.282 6.028 6.028 130 1HB GLU 15 2HB GLU 15 -2.977 8.310 8.310 131 2HB GLU 15 1HB GLU 15 -1.575 8.975 8.975 132 1HG GLU 15 2HG GLU 15 -0.084 7.606 7.606 133 2HG GLU 15 1HG GLU 15 -1.498 7.012 7.012 134 H LYS 16 H LYS 16 -0.764 8.160 8.160 135 HA LYS 16 HA LYS 16 1.955 7.681 7.681 136 1HB LYS 16 2HB LYS 16 0.436 8.976 8.976 137 2HB LYS 16 1HB LYS 16 1.000 7.626 7.626 138 1HG LYS 16 2HG LYS 16 3.137 8.398 8.398 139 2HG LYS 16 1HG LYS 16 3.108 8.861 8.861 140 1HD LYS 16 2HD LYS 16 2.016 10.931 10.931 141 2HD LYS 16 1HD LYS 16 1.648 10.433 10.433 142 1HE LYS 16 2HE LYS 16 4.528 10.335 10.335 143 2HE LYS 16 1HE LYS 16 3.829 11.965 11.965 144 1HZ LYS 16 1HZ LYS 16 3.365 10.045 10.045 145 2HZ LYS 16 3HZ LYS 16 4.511 11.292 11.292 146 3HZ LYS 16 2HZ LYS 16 2.858 11.664 11.664 147 H GLU 17 H GLU 17 -0.288 5.671 5.671 148 HA GLU 17 HA GLU 17 1.706 3.678 3.678 149 1HB GLU 17 2HB GLU 17 -1.119 4.214 4.214 150 2HB GLU 17 1HB GLU 17 -0.901 2.525 2.525 151 1HG GLU 17 2HG GLU 17 0.305 2.017 2.017 152 2HG GLU 17 1HG GLU 17 0.968 3.645 3.645 153 H LEU 18 H LEU 18 -0.717 4.013 4.013 154 HA LEU 18 HA LEU 18 -0.278 1.516 1.516 155 1HB LEU 18 2HB LEU 18 -2.173 3.062 3.062 156 2HB LEU 18 1HB LEU 18 -1.066 4.267 4.267 157 HG LEU 18 HG LEU 18 -0.477 2.761 2.761 158 1HD1 LEU 18 1HD1 LEU 18 -2.434 0.884 0.884 159 2HD1 LEU 18 3HD1 LEU 18 -1.839 0.660 0.660 160 3HD1 LEU 18 2HD1 LEU 18 -0.718 0.598 0.598 161 1HD2 LEU 18 1HD2 LEU 18 -2.587 4.271 4.271 162 2HD2 LEU 18 3HD2 LEU 18 -2.464 3.047 3.047 163 3HD2 LEU 18 2HD2 LEU 18 -3.483 2.759 2.759 164 H ARG 19 H ARG 19 1.644 4.402 4.402 165 HA ARG 19 HA ARG 19 3.413 3.596 3.596 166 1HB ARG 19 2HB ARG 19 2.470 5.890 5.890 167 2HB ARG 19 1HB ARG 19 3.194 6.121 6.121 168 1HG ARG 19 2HG ARG 19 5.428 5.484 5.484 169 2HG ARG 19 1HG ARG 19 4.548 5.898 5.898 170 1HD ARG 19 2HD ARG 19 4.019 8.133 8.133 171 2HD ARG 19 1HD ARG 19 4.990 7.717 7.717 172 HE ARG 19 HE ARG 19 6.704 7.161 7.161 173 1HH1 ARG 19 1HH2 ARG 19 4.796 9.970 9.970 174 2HH1 ARG 19 2HH2 ARG 19 5.913 11.070 11.070 175 1HH2 ARG 19 1HH1 ARG 19 8.118 8.617 8.617 176 2HH2 ARG 19 2HH1 ARG 19 7.773 10.313 10.313 177 H ASP 20 H ASP 20 3.215 3.710 3.710 178 HA ASP 20 HA ASP 20 6.169 3.446 3.446 179 1HB ASP 20 2HB ASP 20 3.817 4.095 4.095 180 2HB ASP 20 1HB ASP 20 5.294 3.498 3.498 181 H PHE 21 H PHE 21 3.280 1.484 1.484 182 HA PHE 21 HA PHE 21 4.350 -0.661 -0.661 183 1HB PHE 21 2HB PHE 21 1.971 -0.463 -0.463 184 2HB PHE 21 1HB PHE 21 2.068 -0.354 -0.354 185 HD1 PHE 21 1HD PHE 21 3.435 -2.697 -2.697 186 HD2 PHE 21 2HD PHE 21 1.243 -2.245 -2.245 187 HE1 PHE 21 1HE PHE 21 3.285 -5.157 -5.157 188 HE2 PHE 21 2HE PHE 21 1.103 -4.708 -4.708 189 1HZ PHE 21 HZ PHE 21 2.113 -6.170 -6.170 190 H ILE 22 H ILE 22 4.065 0.002 0.002 191 HA ILE 22 HA ILE 22 5.148 -2.412 -2.412 192 HB ILE 22 HB ILE 22 4.234 0.042 0.042 193 1HG1 ILE 22 2HG1 ILE 22 5.395 -1.895 -1.895 194 2HG1 ILE 22 1HG1 ILE 22 4.202 -2.517 -2.517 195 1HG2 ILE 22 3HG2 ILE 22 7.032 -0.456 -0.456 196 2HG2 ILE 22 2HG2 ILE 22 5.869 0.672 0.672 197 3HG2 ILE 22 1HG2 ILE 22 6.510 0.955 0.955 198 1HD1 ILE 22 2HD1 ILE 22 3.713 0.006 0.006 199 2HD1 ILE 22 1HD1 ILE 22 3.303 -1.584 -1.584 200 3HD1 ILE 22 3HD1 ILE 22 2.534 -1.006 -1.006 201 H GLU 23 H GLU 23 6.725 0.526 0.526 202 HA GLU 23 HA GLU 23 9.421 -0.049 -0.049 203 1HB GLU 23 2HB GLU 23 8.332 2.067 2.067 204 2HB GLU 23 1HB GLU 23 8.465 1.289 1.289 205 1HG GLU 23 2HG GLU 23 10.851 1.196 1.196 206 2HG GLU 23 1HG GLU 23 10.832 1.628 1.628 207 H LYS 24 H LYS 24 7.457 -0.954 -0.954 208 HA LYS 24 HA LYS 24 9.645 -2.689 -2.689 209 1HB LYS 24 2HB LYS 24 7.039 -1.570 -1.570 210 2HB LYS 24 1HB LYS 24 7.924 -2.822 -2.822 211 1HG LYS 24 2HG LYS 24 9.577 -0.538 -0.538 212 2HG LYS 24 1HG LYS 24 8.357 -0.140 -0.140 213 1HD LYS 24 2HD LYS 24 9.977 -2.608 -2.608 214 2HD LYS 24 1HD LYS 24 10.773 -1.055 -1.055 215 1HE LYS 24 2HE LYS 24 9.604 -0.648 -0.648 216 2HE LYS 24 1HE LYS 24 8.078 -1.202 -1.202 217 1HZ LYS 24 3HZ LYS 24 10.301 -2.967 -2.967 218 2HZ LYS 24 2HZ LYS 24 8.848 -2.726 -2.726 219 3HZ LYS 24 1HZ LYS 24 8.832 -3.481 -3.481 220 H PHE 25 H PHE 25 7.628 -3.156 -3.156 221 HA PHE 25 HA PHE 25 6.217 -5.591 -5.591 222 1HB PHE 25 2HB PHE 25 5.035 -3.928 -3.928 223 2HB PHE 25 1HB PHE 25 6.301 -3.922 -3.922 224 HD1 PHE 25 2HD PHE 25 4.905 -6.992 -6.992 225 HD2 PHE 25 1HD PHE 25 5.002 -4.438 -4.438 226 HE1 PHE 25 2HE PHE 25 3.692 -8.719 -8.719 227 HE2 PHE 25 1HE PHE 25 3.784 -6.171 -6.171 228 1HZ PHE 25 HZ PHE 25 3.129 -8.310 -8.310 229 H LYS 26 H LYS 26 9.259 -4.856 -4.856 230 HA LYS 26 HA LYS 26 10.965 -6.131 -6.131 231 1HB LYS 26 2HB LYS 26 9.109 -8.149 -8.149 232 2HB LYS 26 1HB LYS 26 10.503 -8.696 -8.696 233 1HG LYS 26 2HG LYS 26 11.941 -7.192 -7.192 234 2HG LYS 26 1HG LYS 26 10.525 -6.888 -6.888 235 1HD LYS 26 2HD LYS 26 10.488 -9.045 -9.045 236 2HD LYS 26 1HD LYS 26 11.264 -9.729 -9.729 237 1HE LYS 26 2HE LYS 26 12.944 -9.802 -9.802 238 2HE LYS 26 1HE LYS 26 13.356 -8.375 -8.375 239 1HZ LYS 26 3HZ LYS 26 11.967 -7.046 -7.046 240 2HZ LYS 26 2HZ LYS 26 11.766 -8.419 -8.419 241 3HZ LYS 26 1HZ LYS 26 13.309 -7.739 -7.739 242 H GLY 27 H GLY 27 8.671 -5.203 -5.203 243 1HA GLY 27 2HA GLY 27 9.155 -6.668 -6.668 244 2HA GLY 27 1HA GLY 27 7.535 -6.949 -6.949 245 H ARG 28 H ARG 28 9.548 -4.025 -4.025 246 HA ARG 28 HA ARG 28 7.534 -2.125 -2.125 247 1HB ARG 28 2HB ARG 28 9.398 -0.698 -0.698 248 2HB ARG 28 1HB ARG 28 9.868 -1.630 -1.630 249 1HG ARG 28 2HG ARG 28 11.076 -3.215 -3.215 250 2HG ARG 28 1HG ARG 28 10.384 -2.592 -2.592 251 1HD ARG 28 2HD ARG 28 11.514 -0.317 -0.317 252 2HD ARG 28 1HD ARG 28 12.606 -1.487 -1.487 253 HE ARG 28 HE ARG 28 12.388 -1.005 -1.005 254 1HH1 ARG 28 1HH2 ARG 28 13.044 -3.442 -3.442 255 2HH1 ARG 28 2HH2 ARG 28 13.990 -4.405 -4.405 256 1HH2 ARG 28 1HH1 ARG 28 13.620 -2.282 -2.282 257 2HH2 ARG 28 2HH1 ARG 28 14.312 -3.758 -3.758 Start of MODEL 31 1 1H GLN 1 2HT GLN 1 -13.068 8.384 8.384 2 2H GLN 1 1HT GLN 1 -13.934 7.172 7.172 3 3H GLN 1 3HT GLN 1 -12.263 7.333 7.333 4 HA GLN 1 HA GLN 1 -12.750 5.451 5.451 5 1HB GLN 1 2HB GLN 1 -14.380 7.639 7.639 6 2HB GLN 1 1HB GLN 1 -13.598 6.584 6.584 7 1HG GLN 1 2HG GLN 1 -14.537 4.719 4.719 8 2HG GLN 1 1HG GLN 1 -15.755 5.973 5.973 9 1HE2 GLN 1 2HE2 GLN 1 -16.685 3.769 3.769 10 2HE2 GLN 1 1HE2 GLN 1 -16.273 3.422 3.422 11 H GLN 2 H GLN 2 -10.376 6.000 6.000 12 HA GLN 2 HA GLN 2 -9.058 7.717 7.717 13 1HB GLN 2 2HB GLN 2 -8.251 6.098 6.098 14 2HB GLN 2 1HB GLN 2 -7.030 6.768 6.768 15 1HG GLN 2 2HG GLN 2 -7.224 8.582 8.582 16 2HG GLN 2 1HG GLN 2 -8.585 8.955 8.955 17 1HE2 GLN 2 2HE2 GLN 2 -9.689 8.942 8.942 18 2HE2 GLN 2 1HE2 GLN 2 -8.422 9.731 9.731 19 H TYR 3 H TYR 3 -7.758 4.542 4.542 20 HA TYR 3 HA TYR 3 -7.863 3.750 3.750 21 1HB TYR 3 2HB TYR 3 -5.739 3.716 3.716 22 2HB TYR 3 1HB TYR 3 -5.748 2.420 2.420 23 HD1 TYR 3 1HD TYR 3 -6.256 6.123 6.123 24 HD2 TYR 3 2HD TYR 3 -4.531 2.769 2.769 25 HE1 TYR 3 1HE TYR 3 -5.301 7.661 7.661 26 HE2 TYR 3 2HE TYR 3 -3.553 4.306 4.306 27 HH TYR 3 HH TYR 3 -4.541 7.321 7.321 28 H THR 4 H THR 4 -9.572 2.353 2.353 29 HA THR 4 HA THR 4 -9.770 0.253 0.253 30 HB THR 4 HB THR 4 -11.572 0.871 0.871 31 HG1 THR 4 1HG THR 4 -12.021 2.605 2.605 32 1HG2 THR 4 3HG2 THR 4 -11.851 -0.728 -0.728 33 2HG2 THR 4 2HG2 THR 4 -13.263 -0.130 -0.130 34 3HG2 THR 4 1HG2 THR 4 -12.148 -1.246 -1.246 35 H ALA 5 H ALA 5 -8.370 0.644 0.644 36 HA ALA 5 HA ALA 5 -8.864 -1.776 -1.776 37 1HB ALA 5 1HB ALA 5 -7.392 0.455 0.455 38 2HB ALA 5 3HB ALA 5 -6.102 -0.676 -0.676 39 3HB ALA 5 2HB ALA 5 -7.175 -1.017 -1.017 40 H LYS 6 H LYS 6 -7.212 -3.580 -3.580 41 HA LYS 6 HA LYS 6 -5.805 -4.209 -4.209 42 1HB LYS 6 2HB LYS 6 -7.743 -5.905 -5.905 43 2HB LYS 6 1HB LYS 6 -6.726 -6.557 -6.557 44 1HG LYS 6 2HG LYS 6 -7.773 -4.511 -4.511 45 2HG LYS 6 1HG LYS 6 -9.075 -4.720 -4.720 46 1HD LYS 6 2HD LYS 6 -9.757 -6.200 -6.200 47 2HD LYS 6 1HD LYS 6 -8.801 -7.276 -7.276 48 1HE LYS 6 2HE LYS 6 -6.836 -6.324 -6.324 49 2HE LYS 6 1HE LYS 6 -8.212 -6.252 -6.252 50 1HZ LYS 6 3HZ LYS 6 -7.517 -8.604 -8.604 51 2HZ LYS 6 2HZ LYS 6 -7.143 -8.457 -8.457 52 3HZ LYS 6 1HZ LYS 6 -8.764 -8.519 -8.519 53 H ILE 7 H ILE 7 -4.033 -3.402 -3.402 54 HA ILE 7 HA ILE 7 -3.246 -4.684 -4.684 55 HB ILE 7 HB ILE 7 -2.289 -2.629 -2.629 56 1HG1 ILE 7 2HG1 ILE 7 -0.062 -4.662 -4.662 57 2HG1 ILE 7 1HG1 ILE 7 -0.800 -4.126 -4.126 58 1HG2 ILE 7 3HG2 ILE 7 -2.219 -3.791 -3.791 59 2HG2 ILE 7 2HG2 ILE 7 -0.545 -3.419 -3.419 60 3HG2 ILE 7 1HG2 ILE 7 -1.764 -2.146 -2.146 61 1HD1 ILE 7 1HD1 ILE 7 0.144 -2.020 -2.020 62 2HD1 ILE 7 3HD1 ILE 7 1.372 -2.933 -2.933 63 3HD1 ILE 7 2HD1 ILE 7 0.141 -2.031 -2.031 64 H LYS 8 H LYS 8 -0.858 -5.348 -5.348 65 HA LYS 8 HA LYS 8 -0.543 -8.058 -8.058 66 1HB LYS 8 2HB LYS 8 0.229 -6.551 -6.551 67 2HB LYS 8 1HB LYS 8 0.839 -8.150 -8.150 68 1HG LYS 8 2HG LYS 8 1.075 -6.075 -6.075 69 2HG LYS 8 1HG LYS 8 2.120 -5.881 -5.881 70 1HD LYS 8 2HD LYS 8 3.317 -7.793 -7.793 71 2HD LYS 8 1HD LYS 8 1.933 -8.611 -8.611 72 1HE LYS 8 2HE LYS 8 2.132 -7.168 -7.168 73 2HE LYS 8 1HE LYS 8 3.545 -6.374 -6.374 74 1HZ LYS 8 1HZ LYS 8 3.329 -9.313 -9.313 75 2HZ LYS 8 3HZ LYS 8 4.081 -8.302 -8.302 76 3HZ LYS 8 2HZ LYS 8 4.706 -8.422 -8.422 77 H GLY 9 H GLY 9 -2.793 -6.512 -6.512 78 1HA GLY 9 2HA GLY 9 -4.785 -8.063 -8.063 79 2HA GLY 9 1HA GLY 9 -3.563 -9.095 -9.095 80 H ARG 10 H ARG 10 -4.033 -5.567 -5.567 81 HA ARG 10 HA ARG 10 -4.337 -5.554 -5.554 82 1HB ARG 10 2HB ARG 10 -1.925 -5.458 -5.458 83 2HB ARG 10 1HB ARG 10 -2.302 -3.985 -3.985 84 1HG ARG 10 2HG ARG 10 -1.877 -2.823 -2.823 85 2HG ARG 10 1HG ARG 10 -3.326 -3.538 -3.538 86 1HD ARG 10 2HD ARG 10 -1.332 -5.534 -5.534 87 2HD ARG 10 1HD ARG 10 -0.550 -4.014 -4.014 88 HE ARG 10 HE ARG 10 -3.220 -4.298 -4.298 89 1HH1 ARG 10 1HH2 ARG 10 0.159 -5.105 -5.105 90 2HH1 ARG 10 2HH2 ARG 10 0.004 -5.314 -5.314 91 1HH2 ARG 10 1HH1 ARG 10 -3.373 -4.578 -4.578 92 2HH2 ARG 10 2HH1 ARG 10 -1.972 -5.018 -5.018 93 H THR 11 H THR 11 -5.605 -3.831 -3.831 94 HA THR 11 HA THR 11 -6.689 -1.966 -1.966 95 HB THR 11 HB THR 11 -7.552 -2.228 -2.228 96 HG1 THR 11 1HG THR 11 -8.833 -3.943 -3.943 97 1HG2 THR 11 3HG2 THR 11 -8.666 -1.176 -1.176 98 2HG2 THR 11 2HG2 THR 11 -9.804 -1.941 -1.941 99 3HG2 THR 11 1HG2 THR 11 -8.843 -0.563 -0.563 100 H PHE 12 H PHE 12 -5.791 0.088 0.088 101 HA PHE 12 HA PHE 12 -3.952 0.788 0.788 102 1HB PHE 12 2HB PHE 12 -4.378 1.948 1.948 103 2HB PHE 12 1HB PHE 12 -3.064 2.370 2.370 104 HD1 PHE 12 2HD PHE 12 -4.554 -0.390 -0.390 105 HD2 PHE 12 1HD PHE 12 -1.194 0.908 0.908 106 HE1 PHE 12 2HE PHE 12 -3.253 -2.334 -2.334 107 HE2 PHE 12 1HE PHE 12 0.092 -1.051 -1.051 108 1HZ PHE 12 HZ PHE 12 -0.931 -2.675 -2.675 109 H ARG 13 H ARG 13 -4.474 2.312 2.312 110 HA ARG 13 HA ARG 13 -7.020 3.644 3.644 111 1HB ARG 13 2HB ARG 13 -4.380 3.795 3.795 112 2HB ARG 13 1HB ARG 13 -5.608 5.016 5.016 113 1HG ARG 13 2HG ARG 13 -7.155 3.410 3.410 114 2HG ARG 13 1HG ARG 13 -6.259 2.071 2.071 115 1HD ARG 13 2HD ARG 13 -4.317 2.975 2.975 116 2HD ARG 13 1HD ARG 13 -5.708 3.567 3.567 117 HE ARG 13 HE ARG 13 -6.019 0.809 0.809 118 1HH1 ARG 13 1HH2 ARG 13 -4.787 2.873 2.873 119 2HH1 ARG 13 2HH2 ARG 13 -4.865 1.621 1.621 120 1HH2 ARG 13 1HH1 ARG 13 -6.097 -0.780 -0.780 121 2HH2 ARG 13 2HH1 ARG 13 -5.596 -0.425 -0.425 122 H ASN 14 H ASN 14 -3.956 4.470 4.470 123 HA ASN 14 HA ASN 14 -5.121 6.843 6.843 124 1HB ASN 14 2HB ASN 14 -3.379 8.345 8.345 125 2HB ASN 14 1HB ASN 14 -4.457 7.688 7.688 126 1HD2 ASN 14 2HD2 ASN 14 -1.801 6.236 6.236 127 2HD2 ASN 14 1HD2 ASN 14 -3.385 6.844 6.844 128 H GLU 15 H GLU 15 -3.457 7.818 7.818 129 HA GLU 15 HA GLU 15 -2.241 5.857 5.857 130 1HB GLU 15 2HB GLU 15 -2.864 8.444 8.444 131 2HB GLU 15 1HB GLU 15 -1.138 8.617 8.617 132 1HG GLU 15 2HG GLU 15 -1.961 6.572 6.572 133 2HG GLU 15 1HG GLU 15 -2.081 8.266 8.266 134 H LYS 16 H LYS 16 -0.834 7.906 7.906 135 HA LYS 16 HA LYS 16 1.893 7.398 7.398 136 1HB LYS 16 2HB LYS 16 -0.007 8.190 8.190 137 2HB LYS 16 1HB LYS 16 1.321 7.275 7.275 138 1HG LYS 16 2HG LYS 16 2.568 9.149 9.149 139 2HG LYS 16 1HG LYS 16 2.536 9.033 9.033 140 1HD LYS 16 2HD LYS 16 0.777 10.556 10.556 141 2HD LYS 16 1HD LYS 16 0.203 10.265 10.265 142 1HE LYS 16 2HE LYS 16 2.215 11.400 11.400 143 2HE LYS 16 1HE LYS 16 2.763 11.724 11.724 144 1HZ LYS 16 3HZ LYS 16 0.094 12.513 12.513 145 2HZ LYS 16 2HZ LYS 16 1.433 13.559 13.559 146 3HZ LYS 16 1HZ LYS 16 0.796 12.960 12.960 147 H GLU 17 H GLU 17 -0.422 5.396 5.396 148 HA GLU 17 HA GLU 17 1.426 3.337 3.337 149 1HB GLU 17 2HB GLU 17 -1.471 3.819 3.819 150 2HB GLU 17 1HB GLU 17 -1.072 2.121 2.121 151 1HG GLU 17 2HG GLU 17 -1.282 2.372 2.372 152 2HG GLU 17 1HG GLU 17 0.452 2.309 2.309 153 H LEU 18 H LEU 18 -0.660 3.730 3.730 154 HA LEU 18 HA LEU 18 -0.061 1.261 1.261 155 1HB LEU 18 2HB LEU 18 -1.786 3.136 3.136 156 2HB LEU 18 1HB LEU 18 -0.463 3.942 3.942 157 HG LEU 18 HG LEU 18 -0.166 1.600 1.600 158 1HD1 LEU 18 3HD1 LEU 18 -2.944 1.503 1.503 159 2HD1 LEU 18 2HD1 LEU 18 -2.550 0.638 0.638 160 3HD1 LEU 18 1HD1 LEU 18 -1.699 0.255 0.255 161 1HD2 LEU 18 2HD2 LEU 18 -1.629 3.988 3.988 162 2HD2 LEU 18 1HD2 LEU 18 -0.841 2.867 2.867 163 3HD2 LEU 18 3HD2 LEU 18 -2.522 2.610 2.610 164 H ARG 19 H ARG 19 1.793 4.166 4.166 165 HA ARG 19 HA ARG 19 3.851 3.413 3.413 166 1HB ARG 19 2HB ARG 19 2.991 5.720 5.720 167 2HB ARG 19 1HB ARG 19 3.427 5.826 5.826 168 1HG ARG 19 2HG ARG 19 5.824 5.349 5.349 169 2HG ARG 19 1HG ARG 19 5.297 5.557 5.557 170 1HD ARG 19 2HD ARG 19 4.311 7.830 7.830 171 2HD ARG 19 1HD ARG 19 5.431 7.614 7.614 172 HE ARG 19 HE ARG 19 6.192 8.152 8.152 173 1HH1 ARG 19 1HH2 ARG 19 7.184 6.699 6.699 174 2HH1 ARG 19 2HH2 ARG 19 8.867 6.833 6.833 175 1HH2 ARG 19 1HH1 ARG 19 8.379 8.301 8.301 176 2HH2 ARG 19 2HH1 ARG 19 9.539 7.728 7.728 177 H ASP 20 H ASP 20 3.209 3.381 3.381 178 HA ASP 20 HA ASP 20 6.088 2.888 2.888 179 1HB ASP 20 2HB ASP 20 3.602 3.600 3.600 180 2HB ASP 20 1HB ASP 20 5.026 2.990 2.990 181 H PHE 21 H PHE 21 3.734 0.956 0.956 182 HA PHE 21 HA PHE 21 4.009 -1.231 -1.231 183 1HB PHE 21 2HB PHE 21 1.804 -0.951 -0.951 184 2HB PHE 21 1HB PHE 21 2.372 -0.661 -0.661 185 HD1 PHE 21 2HD PHE 21 3.653 -3.428 -3.428 186 HD2 PHE 21 1HD PHE 21 0.991 -2.294 -2.294 187 HE1 PHE 21 2HE PHE 21 3.351 -5.797 -5.797 188 HE2 PHE 21 1HE PHE 21 0.676 -4.689 -4.689 189 1HZ PHE 21 HZ PHE 21 1.856 -6.448 -6.448 190 H ILE 22 H ILE 22 4.487 -0.767 -0.767 191 HA ILE 22 HA ILE 22 6.098 -3.111 -3.111 192 HB ILE 22 HB ILE 22 5.813 -0.536 -0.536 193 1HG1 ILE 22 2HG1 ILE 22 4.673 -2.539 -2.539 194 2HG1 ILE 22 1HG1 ILE 22 4.343 -3.095 -3.095 195 1HG2 ILE 22 3HG2 ILE 22 7.151 -3.131 -3.131 196 2HG2 ILE 22 2HG2 ILE 22 6.796 -1.799 -1.799 197 3HG2 ILE 22 1HG2 ILE 22 7.950 -1.574 -1.574 198 1HD1 ILE 22 1HD1 ILE 22 3.854 -0.211 -0.211 199 2HD1 ILE 22 3HD1 ILE 22 2.742 -1.352 -1.352 200 3HD1 ILE 22 2HD1 ILE 22 2.938 -1.340 -1.340 201 H GLU 23 H GLU 23 6.802 0.187 0.187 202 HA GLU 23 HA GLU 23 9.666 0.049 0.049 203 1HB GLU 23 2HB GLU 23 7.707 1.730 1.730 204 2HB GLU 23 1HB GLU 23 9.447 1.986 1.986 205 1HG GLU 23 2HG GLU 23 8.015 1.927 1.927 206 2HG GLU 23 1HG GLU 23 8.221 3.415 3.415 207 H LYS 24 H LYS 24 7.344 -0.588 -0.588 208 HA LYS 24 HA LYS 24 9.501 -1.582 -1.582 209 1HB LYS 24 2HB LYS 24 7.741 0.001 0.001 210 2HB LYS 24 1HB LYS 24 6.512 -1.203 -1.203 211 1HG LYS 24 2HG LYS 24 7.076 -2.561 -2.561 212 2HG LYS 24 1HG LYS 24 8.773 -2.080 -2.080 213 1HD LYS 24 2HD LYS 24 7.740 0.279 0.279 214 2HD LYS 24 1HD LYS 24 6.454 -0.750 -0.750 215 1HE LYS 24 2HE LYS 24 7.959 -0.598 -0.598 216 2HE LYS 24 1HE LYS 24 8.434 -2.126 -2.126 217 1HZ LYS 24 3HZ LYS 24 9.613 0.522 0.522 218 2HZ LYS 24 2HZ LYS 24 10.336 -0.619 -0.619 219 3HZ LYS 24 1HZ LYS 24 10.104 -0.982 -0.982 220 H PHE 25 H PHE 25 8.193 -2.941 -2.941 221 HA PHE 25 HA PHE 25 6.806 -5.298 -5.298 222 1HB PHE 25 2HB PHE 25 7.062 -4.046 -4.046 223 2HB PHE 25 1HB PHE 25 8.402 -5.158 -5.158 224 HD1 PHE 25 2HD PHE 25 7.734 -7.678 -7.678 225 HD2 PHE 25 1HD PHE 25 5.050 -4.712 -4.712 226 HE1 PHE 25 2HE PHE 25 6.161 -9.466 -9.466 227 HE2 PHE 25 1HE PHE 25 3.471 -6.510 -6.510 228 1HZ PHE 25 HZ PHE 25 4.025 -8.886 -8.886 229 H LYS 26 H LYS 26 10.122 -4.469 -4.469 230 HA LYS 26 HA LYS 26 12.164 -5.528 -5.528 231 1HB LYS 26 2HB LYS 26 10.558 -6.153 -6.153 232 2HB LYS 26 1HB LYS 26 10.727 -7.769 -7.769 233 1HG LYS 26 2HG LYS 26 13.178 -7.566 -7.566 234 2HG LYS 26 1HG LYS 26 13.024 -5.940 -5.940 235 1HD LYS 26 2HD LYS 26 11.581 -8.154 -8.154 236 2HD LYS 26 1HD LYS 26 13.332 -8.064 -8.064 237 1HE LYS 26 2HE LYS 26 13.198 -5.811 -5.811 238 2HE LYS 26 1HE LYS 26 11.469 -5.711 -5.711 239 1HZ LYS 26 2HZ LYS 26 12.684 -7.721 -7.721 240 2HZ LYS 26 1HZ LYS 26 11.852 -6.331 -6.331 241 3HZ LYS 26 3HZ LYS 26 11.030 -7.542 -7.542 242 H GLY 27 H GLY 27 10.033 -6.428 -6.428 243 1HA GLY 27 2HA GLY 27 11.729 -8.380 -8.380 244 2HA GLY 27 1HA GLY 27 10.201 -9.066 -9.066 245 H ARG 28 H ARG 28 10.450 -5.721 -5.721 246 HA ARG 28 HA ARG 28 9.283 -4.546 -4.546 247 1HB ARG 28 2HB ARG 28 10.350 -7.017 -7.017 248 2HB ARG 28 1HB ARG 28 9.648 -5.654 -5.654 249 1HG ARG 28 2HG ARG 28 11.360 -4.188 -4.188 250 2HG ARG 28 1HG ARG 28 11.833 -5.196 -5.196 251 1HD ARG 28 2HD ARG 28 13.098 -6.620 -6.620 252 2HD ARG 28 1HD ARG 28 12.067 -6.388 -6.388 253 HE ARG 28 HE ARG 28 13.352 -4.489 -4.489 254 1HH1 ARG 28 1HH2 ARG 28 13.921 -5.381 -5.381 255 2HH1 ARG 28 2HH2 ARG 28 15.185 -4.218 -4.218 256 1HH2 ARG 28 1HH1 ARG 28 14.994 -2.997 -2.997 257 2HH2 ARG 28 2HH1 ARG 28 15.788 -2.882 -2.882 Start of MODEL 32 1 1H GLN 1 2HT GLN 1 -15.184 2.098 2.098 2 2H GLN 1 1HT GLN 1 -14.891 1.420 1.420 3 3H GLN 1 3HT GLN 1 -15.388 0.429 0.429 4 HA GLN 1 HA GLN 1 -13.324 0.717 0.717 5 1HB GLN 1 2HB GLN 1 -13.319 0.072 0.072 6 2HB GLN 1 1HB GLN 1 -11.840 -0.080 -0.080 7 1HG GLN 1 2HG GLN 1 -14.356 -1.308 -1.308 8 2HG GLN 1 1HG GLN 1 -13.494 -2.133 -2.133 9 1HE2 GLN 1 2HE2 GLN 1 -11.215 -3.510 -3.510 10 2HE2 GLN 1 1HE2 GLN 1 -12.130 -3.692 -3.692 11 H GLN 2 H GLN 2 -10.914 1.428 1.428 12 HA GLN 2 HA GLN 2 -10.990 4.363 4.363 13 1HB GLN 2 2HB GLN 2 -8.971 2.281 2.281 14 2HB GLN 2 1HB GLN 2 -8.497 3.959 3.959 15 1HG GLN 2 2HG GLN 2 -9.058 4.139 4.139 16 2HG GLN 2 1HG GLN 2 -10.669 4.372 4.372 17 1HE2 GLN 2 2HE2 GLN 2 -9.883 1.065 1.065 18 2HE2 GLN 2 1HE2 GLN 2 -8.712 2.268 2.268 19 H TYR 3 H TYR 3 -8.463 2.143 2.143 20 HA TYR 3 HA TYR 3 -8.684 3.457 3.457 21 1HB TYR 3 2HB TYR 3 -6.427 2.473 2.473 22 2HB TYR 3 1HB TYR 3 -6.204 2.612 2.612 23 HD1 TYR 3 2HD TYR 3 -7.751 4.611 4.611 24 HD2 TYR 3 1HD TYR 3 -5.286 4.621 4.621 25 HE1 TYR 3 2HE TYR 3 -7.437 7.049 7.049 26 HE2 TYR 3 1HE TYR 3 -4.953 7.060 7.060 27 HH TYR 3 HH TYR 3 -6.853 8.995 8.995 28 H THR 4 H THR 4 -9.368 2.121 2.121 29 HA THR 4 HA THR 4 -9.766 -0.714 -0.714 30 HB THR 4 HB THR 4 -9.725 0.795 0.795 31 HG1 THR 4 1HG THR 4 -11.030 2.083 2.083 32 1HG2 THR 4 2HG2 THR 4 -11.132 -1.628 -1.628 33 2HG2 THR 4 1HG2 THR 4 -11.809 -0.737 -0.737 34 3HG2 THR 4 3HG2 THR 4 -10.211 -1.470 -1.470 35 H ALA 5 H ALA 5 -6.966 1.034 1.034 36 HA ALA 5 HA ALA 5 -5.711 -0.613 -0.613 37 1HB ALA 5 2HB ALA 5 -4.954 1.390 1.390 38 2HB ALA 5 1HB ALA 5 -3.652 0.334 0.334 39 3HB ALA 5 3HB ALA 5 -4.532 1.326 1.326 40 H LYS 6 H LYS 6 -6.250 -2.826 -2.826 41 HA LYS 6 HA LYS 6 -5.128 -3.818 -3.818 42 1HB LYS 6 2HB LYS 6 -6.302 -5.893 -5.893 43 2HB LYS 6 1HB LYS 6 -7.370 -4.493 -4.493 44 1HG LYS 6 2HG LYS 6 -6.104 -4.657 -4.657 45 2HG LYS 6 1HG LYS 6 -6.578 -6.303 -6.303 46 1HD LYS 6 2HD LYS 6 -8.862 -5.715 -5.715 47 2HD LYS 6 1HD LYS 6 -8.496 -3.993 -3.993 48 1HE LYS 6 2HE LYS 6 -8.195 -3.793 -3.793 49 2HE LYS 6 1HE LYS 6 -7.691 -5.486 -5.486 50 1HZ LYS 6 3HZ LYS 6 -10.421 -4.640 -4.640 51 2HZ LYS 6 2HZ LYS 6 -9.990 -5.055 -5.055 52 3HZ LYS 6 1HZ LYS 6 -9.905 -6.217 -6.217 53 H ILE 7 H ILE 7 -2.891 -3.192 -3.192 54 HA ILE 7 HA ILE 7 -1.678 -4.582 -4.582 55 HB ILE 7 HB ILE 7 -0.724 -3.319 -3.319 56 1HG1 ILE 7 2HG1 ILE 7 -0.495 -2.546 -2.546 57 2HG1 ILE 7 1HG1 ILE 7 -1.684 -1.905 -1.905 58 1HG2 ILE 7 2HG2 ILE 7 0.807 -5.088 -5.088 59 2HG2 ILE 7 1HG2 ILE 7 1.489 -3.461 -3.461 60 3HG2 ILE 7 3HG2 ILE 7 1.278 -4.332 -4.332 61 1HD1 ILE 7 3HD1 ILE 7 0.155 -1.025 -1.025 62 2HD1 ILE 7 2HD1 ILE 7 1.324 -1.629 -1.629 63 3HD1 ILE 7 1HD1 ILE 7 0.201 -0.348 -0.348 64 H LYS 8 H LYS 8 -0.331 -5.362 -5.362 65 HA LYS 8 HA LYS 8 0.105 -8.098 -8.098 66 1HB LYS 8 2HB LYS 8 1.336 -6.792 -6.792 67 2HB LYS 8 1HB LYS 8 -0.130 -6.662 -6.662 68 1HG LYS 8 2HG LYS 8 1.290 -8.444 -8.444 69 2HG LYS 8 1HG LYS 8 -0.183 -9.140 -9.140 70 1HD LYS 8 2HD LYS 8 1.695 -9.016 -9.016 71 2HD LYS 8 1HD LYS 8 2.565 -9.642 -9.642 72 1HE LYS 8 2HE LYS 8 -0.141 -10.761 -10.761 73 2HE LYS 8 1HE LYS 8 1.342 -11.374 -11.374 74 1HZ LYS 8 2HZ LYS 8 0.944 -11.083 -11.083 75 2HZ LYS 8 1HZ LYS 8 0.754 -12.545 -12.545 76 3HZ LYS 8 3HZ LYS 8 2.274 -11.795 -11.795 77 H GLY 9 H GLY 9 -2.725 -6.428 -6.428 78 1HA GLY 9 2HA GLY 9 -4.849 -7.765 -7.765 79 2HA GLY 9 1HA GLY 9 -4.054 -9.041 -9.041 80 H ARG 10 H ARG 10 -4.239 -5.510 -5.510 81 HA ARG 10 HA ARG 10 -5.738 -5.943 -5.943 82 1HB ARG 10 2HB ARG 10 -3.905 -4.224 -4.224 83 2HB ARG 10 1HB ARG 10 -3.672 -5.967 -5.967 84 1HG ARG 10 2HG ARG 10 -2.246 -5.924 -5.924 85 2HG ARG 10 1HG ARG 10 -2.586 -4.212 -4.212 86 1HD ARG 10 2HD ARG 10 -0.531 -4.123 -4.123 87 2HD ARG 10 1HD ARG 10 -1.675 -3.985 -3.985 88 HE ARG 10 HE ARG 10 -1.055 -6.753 -6.753 89 1HH1 ARG 10 1HH2 ARG 10 -0.078 -3.977 -3.977 90 2HH1 ARG 10 2HH2 ARG 10 0.777 -4.940 -4.940 91 1HH2 ARG 10 1HH1 ARG 10 0.063 -7.957 -7.957 92 2HH2 ARG 10 2HH1 ARG 10 0.856 -7.167 -7.167 93 H THR 11 H THR 11 -6.803 -4.067 -4.067 94 HA THR 11 HA THR 11 -7.286 -1.980 -1.980 95 HB THR 11 HB THR 11 -9.080 -2.976 -2.976 96 HG1 THR 11 1HG THR 11 -9.491 -0.953 -0.953 97 1HG2 THR 11 3HG2 THR 11 -7.554 -1.600 -1.600 98 2HG2 THR 11 2HG2 THR 11 -9.181 -2.258 -2.258 99 3HG2 THR 11 1HG2 THR 11 -7.825 -3.334 -3.334 100 H PHE 12 H PHE 12 -6.298 0.074 0.074 101 HA PHE 12 HA PHE 12 -4.197 0.378 0.378 102 1HB PHE 12 2HB PHE 12 -4.738 1.563 1.563 103 2HB PHE 12 1HB PHE 12 -3.477 2.200 2.200 104 HD1 PHE 12 1HD PHE 12 -4.731 -1.155 -1.155 105 HD2 PHE 12 2HD PHE 12 -1.347 1.320 1.320 106 HE1 PHE 12 1HE PHE 12 -3.220 -2.955 -2.955 107 HE2 PHE 12 2HE PHE 12 0.165 -0.504 -0.504 108 1HZ PHE 12 HZ PHE 12 -0.782 -2.635 -2.635 109 H ARG 13 H ARG 13 -4.113 2.185 2.185 110 HA ARG 13 HA ARG 13 -6.627 3.511 3.511 111 1HB ARG 13 2HB ARG 13 -4.146 2.956 2.956 112 2HB ARG 13 1HB ARG 13 -4.249 4.714 4.714 113 1HG ARG 13 2HG ARG 13 -6.779 4.103 4.103 114 2HG ARG 13 1HG ARG 13 -5.884 2.770 2.770 115 1HD ARG 13 2HD ARG 13 -4.286 4.493 4.493 116 2HD ARG 13 1HD ARG 13 -5.426 5.740 5.740 117 HE ARG 13 HE ARG 13 -5.854 3.893 3.893 118 1HH1 ARG 13 1HH2 ARG 13 -7.416 5.796 5.796 119 2HH1 ARG 13 2HH2 ARG 13 -8.907 5.891 5.891 120 1HH2 ARG 13 1HH1 ARG 13 -7.800 4.045 4.045 121 2HH2 ARG 13 2HH1 ARG 13 -9.124 4.912 4.912 122 H ASN 14 H ASN 14 -3.541 4.572 4.572 123 HA ASN 14 HA ASN 14 -4.983 6.859 6.859 124 1HB ASN 14 2HB ASN 14 -3.183 8.381 8.381 125 2HB ASN 14 1HB ASN 14 -4.051 7.649 7.649 126 1HD2 ASN 14 2HD2 ASN 14 -1.161 6.117 6.117 127 2HD2 ASN 14 1HD2 ASN 14 -2.780 6.567 6.567 128 H GLU 15 H GLU 15 -3.611 7.879 7.879 129 HA GLU 15 HA GLU 15 -2.549 5.983 5.983 130 1HB GLU 15 2HB GLU 15 -3.421 8.342 8.342 131 2HB GLU 15 1HB GLU 15 -1.843 8.915 8.915 132 1HG GLU 15 2HG GLU 15 -0.716 7.915 7.915 133 2HG GLU 15 1HG GLU 15 -2.090 6.875 6.875 134 H LYS 16 H LYS 16 -0.875 8.075 8.075 135 HA LYS 16 HA LYS 16 1.806 7.613 7.613 136 1HB LYS 16 2HB LYS 16 0.633 9.045 9.045 137 2HB LYS 16 1HB LYS 16 0.942 7.628 7.628 138 1HG LYS 16 2HG LYS 16 3.201 7.963 7.963 139 2HG LYS 16 1HG LYS 16 3.227 8.547 8.547 140 1HD LYS 16 2HD LYS 16 2.201 10.689 10.689 141 2HD LYS 16 1HD LYS 16 2.332 10.105 10.105 142 1HE LYS 16 2HE LYS 16 4.310 11.368 11.368 143 2HE LYS 16 1HE LYS 16 4.864 9.723 9.723 144 1HZ LYS 16 3HZ LYS 16 3.828 11.625 11.625 145 2HZ LYS 16 2HZ LYS 16 5.481 11.385 11.385 146 3HZ LYS 16 1HZ LYS 16 4.532 10.109 10.109 147 H GLU 17 H GLU 17 -0.318 5.632 5.632 148 HA GLU 17 HA GLU 17 1.597 3.613 3.613 149 1HB GLU 17 2HB GLU 17 -1.137 4.182 4.182 150 2HB GLU 17 1HB GLU 17 -1.124 2.626 2.626 151 1HG GLU 17 2HG GLU 17 0.522 3.252 3.252 152 2HG GLU 17 1HG GLU 17 -1.026 2.405 2.405 153 H LEU 18 H LEU 18 -0.567 4.034 4.034 154 HA LEU 18 HA LEU 18 -0.167 1.578 1.578 155 1HB LEU 18 2HB LEU 18 -1.290 4.154 4.154 156 2HB LEU 18 1HB LEU 18 -0.168 3.900 3.900 157 HG LEU 18 HG LEU 18 -2.242 3.065 3.065 158 1HD1 LEU 18 1HD1 LEU 18 -0.096 1.401 1.401 159 2HD1 LEU 18 3HD1 LEU 18 -1.310 0.419 0.419 160 3HD1 LEU 18 2HD1 LEU 18 -1.606 0.996 0.996 161 1HD2 LEU 18 1HD2 LEU 18 -2.538 2.281 2.281 162 2HD2 LEU 18 3HD2 LEU 18 -3.762 2.775 2.775 163 3HD2 LEU 18 2HD2 LEU 18 -3.187 1.108 1.108 164 H ARG 19 H ARG 19 1.798 4.464 4.464 165 HA ARG 19 HA ARG 19 3.888 3.477 3.477 166 1HB ARG 19 2HB ARG 19 3.165 6.020 6.020 167 2HB ARG 19 1HB ARG 19 4.795 5.814 5.814 168 1HG ARG 19 2HG ARG 19 4.015 5.606 5.606 169 2HG ARG 19 1HG ARG 19 2.363 5.278 5.278 170 1HD ARG 19 2HD ARG 19 1.858 7.491 7.491 171 2HD ARG 19 1HD ARG 19 3.319 7.866 7.866 172 HE ARG 19 HE ARG 19 4.422 8.366 8.366 173 1HH1 ARG 19 1HH2 ARG 19 1.549 6.478 6.478 174 2HH1 ARG 19 2HH2 ARG 19 1.711 6.628 6.628 175 1HH2 ARG 19 1HH1 ARG 19 4.593 8.535 8.535 176 2HH2 ARG 19 2HH1 ARG 19 3.415 7.779 7.779 177 H ASP 20 H ASP 20 3.246 3.668 3.668 178 HA ASP 20 HA ASP 20 6.133 3.183 3.183 179 1HB ASP 20 2HB ASP 20 3.758 4.327 4.327 180 2HB ASP 20 1HB ASP 20 4.941 3.501 3.501 181 H PHE 21 H PHE 21 3.415 1.317 1.317 182 HA PHE 21 HA PHE 21 3.847 -0.662 -0.662 183 1HB PHE 21 2HB PHE 21 1.590 -0.373 -0.373 184 2HB PHE 21 1HB PHE 21 2.084 -0.424 -0.424 185 HD1 PHE 21 1HD PHE 21 2.891 -2.648 -2.648 186 HD2 PHE 21 2HD PHE 21 1.161 -2.309 -2.309 187 HE1 PHE 21 1HE PHE 21 2.606 -5.103 -5.103 188 HE2 PHE 21 2HE PHE 21 0.880 -4.767 -4.767 189 1HZ PHE 21 HZ PHE 21 1.593 -6.171 -6.171 190 H ILE 22 H ILE 22 4.100 -0.579 -0.579 191 HA ILE 22 HA ILE 22 5.422 -3.039 -3.039 192 HB ILE 22 HB ILE 22 5.606 -0.424 -0.424 193 1HG1 ILE 22 2HG1 ILE 22 4.131 -2.237 -2.237 194 2HG1 ILE 22 1HG1 ILE 22 3.653 -2.616 -2.616 195 1HG2 ILE 22 3HG2 ILE 22 7.516 -1.973 -1.973 196 2HG2 ILE 22 2HG2 ILE 22 6.338 -3.195 -3.195 197 3HG2 ILE 22 1HG2 ILE 22 6.461 -1.690 -1.690 198 1HD1 ILE 22 2HD1 ILE 22 3.672 0.186 0.186 199 2HD1 ILE 22 1HD1 ILE 22 2.963 -0.310 -0.310 200 3HD1 ILE 22 3HD1 ILE 22 2.249 -0.856 -0.856 201 H GLU 23 H GLU 23 6.666 0.129 0.129 202 HA GLU 23 HA GLU 23 9.461 -0.351 -0.351 203 1HB GLU 23 2HB GLU 23 8.165 1.795 1.795 204 2HB GLU 23 1HB GLU 23 8.109 1.218 1.218 205 1HG GLU 23 2HG GLU 23 10.716 1.396 1.396 206 2HG GLU 23 1HG GLU 23 10.058 2.789 2.789 207 H LYS 24 H LYS 24 7.228 -0.913 -0.913 208 HA LYS 24 HA LYS 24 9.272 -2.308 -2.308 209 1HB LYS 24 2HB LYS 24 7.586 -0.778 -0.778 210 2HB LYS 24 1HB LYS 24 6.292 -1.806 -1.806 211 1HG LYS 24 2HG LYS 24 8.338 -3.207 -3.207 212 2HG LYS 24 1HG LYS 24 7.354 -2.041 -2.041 213 1HD LYS 24 2HD LYS 24 6.201 -4.195 -4.195 214 2HD LYS 24 1HD LYS 24 6.382 -4.364 -4.364 215 1HE LYS 24 2HE LYS 24 5.033 -1.874 -1.874 216 2HE LYS 24 1HE LYS 24 4.125 -3.381 -3.381 217 1HZ LYS 24 2HZ LYS 24 5.471 -2.576 -2.576 218 2HZ LYS 24 1HZ LYS 24 3.800 -2.464 -2.464 219 3HZ LYS 24 3HZ LYS 24 4.552 -3.984 -3.984 220 H PHE 25 H PHE 25 7.066 -3.137 -3.137 221 HA PHE 25 HA PHE 25 6.764 -5.947 -5.947 222 1HB PHE 25 2HB PHE 25 4.692 -4.932 -4.932 223 2HB PHE 25 1HB PHE 25 5.364 -4.037 -4.037 224 HD1 PHE 25 1HD PHE 25 5.469 -7.643 -7.643 225 HD2 PHE 25 2HD PHE 25 4.343 -4.698 -4.698 226 HE1 PHE 25 1HE PHE 25 4.841 -9.447 -9.447 227 HE2 PHE 25 2HE PHE 25 3.679 -6.513 -6.513 228 1HZ PHE 25 HZ PHE 25 3.931 -8.890 -8.890 229 H LYS 26 H LYS 26 9.319 -4.820 -4.820 230 HA LYS 26 HA LYS 26 9.908 -5.475 -5.475 231 1HB LYS 26 2HB LYS 26 11.386 -4.340 -4.340 232 2HB LYS 26 1HB LYS 26 11.670 -5.937 -5.937 233 1HG LYS 26 2HG LYS 26 12.814 -6.702 -6.702 234 2HG LYS 26 1HG LYS 26 12.145 -5.429 -5.429 235 1HD LYS 26 2HD LYS 26 13.844 -4.659 -4.659 236 2HD LYS 26 1HD LYS 26 14.628 -5.249 -5.249 237 1HE LYS 26 2HE LYS 26 12.506 -3.233 -3.233 238 2HE LYS 26 1HE LYS 26 13.949 -2.633 -2.633 239 1HZ LYS 26 2HZ LYS 26 14.049 -4.328 -4.328 240 2HZ LYS 26 1HZ LYS 26 14.142 -2.632 -2.632 241 3HZ LYS 26 3HZ LYS 26 15.346 -3.530 -3.530 242 H GLY 27 H GLY 27 9.422 -7.370 -7.370 243 1HA GLY 27 2HA GLY 27 8.994 -9.800 -9.800 244 2HA GLY 27 1HA GLY 27 10.365 -9.873 -9.873 245 H ARG 28 H ARG 28 7.525 -7.897 -7.897 246 HA ARG 28 HA ARG 28 5.992 -7.826 -7.826 247 1HB ARG 28 2HB ARG 28 5.210 -9.764 -9.764 248 2HB ARG 28 1HB ARG 28 6.229 -10.834 -10.834 249 1HG ARG 28 2HG ARG 28 4.397 -9.070 -9.070 250 2HG ARG 28 1HG ARG 28 3.627 -10.344 -10.344 251 1HD ARG 28 2HD ARG 28 5.464 -11.892 -11.892 252 2HD ARG 28 1HD ARG 28 5.561 -10.607 -10.607 253 HE ARG 28 HE ARG 28 3.285 -12.391 -12.391 254 1HH1 ARG 28 1HH2 ARG 28 4.306 -9.252 -9.252 255 2HH1 ARG 28 2HH2 ARG 28 2.936 -9.081 -9.081 256 1HH2 ARG 28 1HH1 ARG 28 1.530 -12.126 -12.126 257 2HH2 ARG 28 2HH1 ARG 28 1.381 -10.687 -10.687 Start of MODEL 33 1 1H GLN 1 2HT GLN 1 -10.536 9.293 9.293 2 2H GLN 1 1HT GLN 1 -9.352 10.039 10.039 3 3H GLN 1 3HT GLN 1 -8.915 8.796 8.796 4 HA GLN 1 HA GLN 1 -8.990 7.940 7.940 5 1HB GLN 1 2HB GLN 1 -11.570 9.435 9.435 6 2HB GLN 1 1HB GLN 1 -11.533 8.009 8.009 7 1HG GLN 1 2HG GLN 1 -9.747 8.909 8.909 8 2HG GLN 1 1HG GLN 1 -9.469 10.214 10.214 9 1HE2 GLN 1 2HE2 GLN 1 -12.681 11.800 11.800 10 2HE2 GLN 1 1HE2 GLN 1 -11.969 11.258 11.258 11 H GLN 2 H GLN 2 -9.855 5.768 5.768 12 HA GLN 2 HA GLN 2 -10.609 3.658 3.658 13 1HB GLN 2 2HB GLN 2 -12.722 5.230 5.230 14 2HB GLN 2 1HB GLN 2 -12.498 5.009 5.009 15 1HG GLN 2 2HG GLN 2 -12.257 2.430 2.430 16 2HG GLN 2 1HG GLN 2 -13.444 3.089 3.089 17 1HE2 GLN 2 2HE2 GLN 2 -16.032 3.139 3.139 18 2HE2 GLN 2 1HE2 GLN 2 -15.572 3.365 3.365 19 H TYR 3 H TYR 3 -8.790 2.959 2.959 20 HA TYR 3 HA TYR 3 -8.496 3.640 3.640 21 1HB TYR 3 2HB TYR 3 -6.631 2.511 2.511 22 2HB TYR 3 1HB TYR 3 -6.170 2.764 2.764 23 HD1 TYR 3 2HD TYR 3 -7.645 4.518 4.518 24 HD2 TYR 3 1HD TYR 3 -5.438 4.884 4.884 25 HE1 TYR 3 2HE TYR 3 -7.326 6.916 6.916 26 HE2 TYR 3 1HE TYR 3 -5.093 7.294 7.294 27 HH TYR 3 HH TYR 3 -6.102 9.090 9.090 28 H THR 4 H THR 4 -9.282 2.187 2.187 29 HA THR 4 HA THR 4 -9.924 -0.559 -0.559 30 HB THR 4 HB THR 4 -9.872 0.836 0.836 31 HG1 THR 4 1HG THR 4 -11.437 1.936 1.936 32 1HG2 THR 4 1HG2 THR 4 -10.940 -1.765 -1.765 33 2HG2 THR 4 3HG2 THR 4 -11.879 -0.900 -0.900 34 3HG2 THR 4 2HG2 THR 4 -10.218 -1.380 -1.380 35 H ALA 5 H ALA 5 -7.033 0.915 0.915 36 HA ALA 5 HA ALA 5 -5.848 -0.846 -0.846 37 1HB ALA 5 2HB ALA 5 -5.137 1.390 1.390 38 2HB ALA 5 1HB ALA 5 -4.160 0.175 0.175 39 3HB ALA 5 3HB ALA 5 -3.991 0.409 0.409 40 H LYS 6 H LYS 6 -6.520 -3.023 -3.023 41 HA LYS 6 HA LYS 6 -5.650 -4.143 -4.143 42 1HB LYS 6 2HB LYS 6 -7.810 -4.567 -4.567 43 2HB LYS 6 1HB LYS 6 -6.758 -5.714 -5.714 44 1HG LYS 6 2HG LYS 6 -6.325 -6.903 -6.903 45 2HG LYS 6 1HG LYS 6 -7.189 -5.685 -5.685 46 1HD LYS 6 2HD LYS 6 -8.737 -6.892 -6.892 47 2HD LYS 6 1HD LYS 6 -8.329 -7.995 -7.995 48 1HE LYS 6 2HE LYS 6 -9.460 -5.267 -5.267 49 2HE LYS 6 1HE LYS 6 -10.536 -6.615 -6.615 50 1HZ LYS 6 3HZ LYS 6 -8.424 -6.689 -6.689 51 2HZ LYS 6 2HZ LYS 6 -10.091 -6.555 -6.555 52 3HZ LYS 6 1HZ LYS 6 -9.462 -7.967 -7.967 53 H ILE 7 H ILE 7 -3.408 -3.290 -3.290 54 HA ILE 7 HA ILE 7 -2.105 -4.808 -4.808 55 HB ILE 7 HB ILE 7 -1.233 -2.752 -2.752 56 1HG1 ILE 7 2HG1 ILE 7 0.710 -4.873 -4.873 57 2HG1 ILE 7 1HG1 ILE 7 0.466 -4.406 -4.406 58 1HG2 ILE 7 1HG2 ILE 7 -1.817 -3.805 -3.805 59 2HG2 ILE 7 3HG2 ILE 7 -0.144 -3.247 -3.247 60 3HG2 ILE 7 2HG2 ILE 7 -1.453 -2.145 -2.145 61 1HD1 ILE 7 3HD1 ILE 7 0.843 -1.965 -1.965 62 2HD1 ILE 7 2HD1 ILE 7 1.850 -2.960 -2.960 63 3HD1 ILE 7 1HD1 ILE 7 2.148 -2.931 -2.931 64 H LYS 8 H LYS 8 -0.544 -5.354 -5.354 65 HA LYS 8 HA LYS 8 -0.005 -8.068 -8.068 66 1HB LYS 8 2HB LYS 8 1.155 -6.571 -6.571 67 2HB LYS 8 1HB LYS 8 -0.274 -6.594 -6.594 68 1HG LYS 8 2HG LYS 8 1.323 -8.212 -8.212 69 2HG LYS 8 1HG LYS 8 -0.047 -9.086 -9.086 70 1HD LYS 8 2HD LYS 8 1.221 -9.438 -9.438 71 2HD LYS 8 1HD LYS 8 2.586 -8.553 -8.553 72 1HE LYS 8 2HE LYS 8 1.420 -11.129 -11.129 73 2HE LYS 8 1HE LYS 8 2.953 -10.981 -10.981 74 1HZ LYS 8 3HZ LYS 8 3.530 -9.212 -9.212 75 2HZ LYS 8 2HZ LYS 8 2.224 -9.802 -9.802 76 3HZ LYS 8 1HZ LYS 8 3.533 -10.817 -10.817 77 H GLY 9 H GLY 9 -2.874 -6.535 -6.535 78 1HA GLY 9 2HA GLY 9 -4.908 -8.084 -8.084 79 2HA GLY 9 1HA GLY 9 -3.995 -9.205 -9.205 80 H ARG 10 H ARG 10 -5.021 -5.765 -5.765 81 HA ARG 10 HA ARG 10 -6.385 -6.048 -6.048 82 1HB ARG 10 2HB ARG 10 -4.669 -4.589 -4.589 83 2HB ARG 10 1HB ARG 10 -4.230 -6.277 -6.277 84 1HG ARG 10 2HG ARG 10 -3.298 -4.875 -4.875 85 2HG ARG 10 1HG ARG 10 -2.881 -3.869 -3.869 86 1HD ARG 10 2HD ARG 10 -2.220 -6.827 -6.827 87 2HD ARG 10 1HD ARG 10 -1.072 -5.492 -5.492 88 HE ARG 10 HE ARG 10 -2.466 -5.225 -5.225 89 1HH1 ARG 10 1HH2 ARG 10 0.091 -7.016 -7.016 90 2HH1 ARG 10 2HH2 ARG 10 0.924 -7.325 -7.325 91 1HH2 ARG 10 1HH1 ARG 10 -1.356 -5.653 -5.653 92 2HH2 ARG 10 2HH1 ARG 10 0.115 -6.564 -6.564 93 H THR 11 H THR 11 -7.404 -4.112 -4.112 94 HA THR 11 HA THR 11 -7.635 -2.012 -2.012 95 HB THR 11 HB THR 11 -8.875 -2.136 -2.136 96 HG1 THR 11 1HG THR 11 -10.325 -3.542 -3.542 97 1HG2 THR 11 3HG2 THR 11 -9.170 -0.065 -0.065 98 2HG2 THR 11 2HG2 THR 11 -9.872 -1.025 -1.025 99 3HG2 THR 11 1HG2 THR 11 -10.696 -0.910 -0.910 100 H PHE 12 H PHE 12 -6.553 -0.025 -0.025 101 HA PHE 12 HA PHE 12 -4.689 0.249 0.249 102 1HB PHE 12 2HB PHE 12 -4.962 1.411 1.411 103 2HB PHE 12 1HB PHE 12 -3.848 2.120 2.120 104 HD1 PHE 12 1HD PHE 12 -4.821 -1.383 -1.383 105 HD2 PHE 12 2HD PHE 12 -1.662 1.402 1.402 106 HE1 PHE 12 1HE PHE 12 -3.153 -3.107 -3.107 107 HE2 PHE 12 2HE PHE 12 0.004 -0.352 -0.352 108 1HZ PHE 12 HZ PHE 12 -0.743 -2.605 -2.605 109 H ARG 13 H ARG 13 -4.395 2.421 2.421 110 HA ARG 13 HA ARG 13 -7.018 3.733 3.733 111 1HB ARG 13 2HB ARG 13 -5.580 2.857 2.857 112 2HB ARG 13 1HB ARG 13 -4.325 4.003 4.003 113 1HG ARG 13 2HG ARG 13 -6.471 5.673 5.673 114 2HG ARG 13 1HG ARG 13 -6.873 4.480 4.480 115 1HD ARG 13 2HD ARG 13 -4.244 4.860 4.860 116 2HD ARG 13 1HD ARG 13 -4.667 6.468 6.468 117 HE ARG 13 HE ARG 13 -5.685 5.274 5.274 118 1HH1 ARG 13 1HH2 ARG 13 -6.397 7.493 7.493 119 2HH1 ARG 13 2HH2 ARG 13 -7.533 8.393 8.393 120 1HH2 ARG 13 1HH1 ARG 13 -7.164 6.469 6.469 121 2HH2 ARG 13 2HH1 ARG 13 -7.964 7.822 7.822 122 H ASN 14 H ASN 14 -3.748 4.464 4.464 123 HA ASN 14 HA ASN 14 -4.800 7.010 7.010 124 1HB ASN 14 2HB ASN 14 -3.025 8.303 8.303 125 2HB ASN 14 1HB ASN 14 -3.911 7.427 7.427 126 1HD2 ASN 14 2HD2 ASN 14 -1.134 5.418 5.418 127 2HD2 ASN 14 1HD2 ASN 14 -2.801 5.673 5.673 128 H GLU 15 H GLU 15 -3.477 7.871 7.871 129 HA GLU 15 HA GLU 15 -2.338 5.986 5.986 130 1HB GLU 15 2HB GLU 15 -3.237 8.372 8.372 131 2HB GLU 15 1HB GLU 15 -1.630 8.914 8.914 132 1HG GLU 15 2HG GLU 15 -0.595 7.720 7.720 133 2HG GLU 15 1HG GLU 15 -2.126 6.952 6.952 134 H LYS 16 H LYS 16 -0.772 8.090 8.090 135 HA LYS 16 HA LYS 16 1.936 7.682 7.682 136 1HB LYS 16 2HB LYS 16 0.614 9.041 9.041 137 2HB LYS 16 1HB LYS 16 1.123 7.664 7.664 138 1HG LYS 16 2HG LYS 16 3.370 8.168 8.168 139 2HG LYS 16 1HG LYS 16 3.156 8.959 8.959 140 1HD LYS 16 2HD LYS 16 1.929 10.811 10.811 141 2HD LYS 16 1HD LYS 16 2.401 10.057 10.057 142 1HE LYS 16 2HE LYS 16 4.684 10.523 10.523 143 2HE LYS 16 1HE LYS 16 4.488 10.712 10.712 144 1HZ LYS 16 2HZ LYS 16 2.988 12.617 12.617 145 2HZ LYS 16 1HZ LYS 16 3.451 12.506 12.506 146 3HZ LYS 16 3HZ LYS 16 4.605 12.884 12.884 147 H GLU 17 H GLU 17 -0.244 5.709 5.709 148 HA GLU 17 HA GLU 17 1.632 3.722 3.722 149 1HB GLU 17 2HB GLU 17 -1.027 4.295 4.295 150 2HB GLU 17 1HB GLU 17 -1.129 2.853 2.853 151 1HG GLU 17 2HG GLU 17 0.229 1.588 1.588 152 2HG GLU 17 1HG GLU 17 0.574 3.033 3.033 153 H LEU 18 H LEU 18 -0.392 3.985 3.985 154 HA LEU 18 HA LEU 18 0.238 1.458 1.458 155 1HB LEU 18 2HB LEU 18 -0.777 4.104 4.104 156 2HB LEU 18 1HB LEU 18 0.137 3.330 3.330 157 HG LEU 18 HG LEU 18 -2.102 2.675 2.675 158 1HD1 LEU 18 1HD1 LEU 18 -0.331 0.769 0.769 159 2HD1 LEU 18 3HD1 LEU 18 -1.180 0.316 0.316 160 3HD1 LEU 18 2HD1 LEU 18 -2.038 0.332 0.332 161 1HD2 LEU 18 2HD2 LEU 18 -2.163 2.539 2.539 162 2HD2 LEU 18 1HD2 LEU 18 -3.332 3.238 3.238 163 3HD2 LEU 18 3HD2 LEU 18 -3.263 1.490 1.490 164 H ARG 19 H ARG 19 1.919 4.537 4.537 165 HA ARG 19 HA ARG 19 4.164 3.697 3.697 166 1HB ARG 19 2HB ARG 19 3.459 6.063 6.063 167 2HB ARG 19 1HB ARG 19 5.047 5.924 5.924 168 1HG ARG 19 2HG ARG 19 3.560 5.419 5.419 169 2HG ARG 19 1HG ARG 19 2.374 6.363 6.363 170 1HD ARG 19 2HD ARG 19 4.741 7.830 7.830 171 2HD ARG 19 1HD ARG 19 4.767 7.285 7.285 172 HE ARG 19 HE ARG 19 2.869 9.166 9.166 173 1HH1 ARG 19 1HH2 ARG 19 3.260 6.633 6.633 174 2HH1 ARG 19 2HH2 ARG 19 1.986 7.237 7.237 175 1HH2 ARG 19 1HH1 ARG 19 1.226 9.911 9.911 176 2HH2 ARG 19 2HH1 ARG 19 0.843 9.072 9.072 177 H ASP 20 H ASP 20 3.397 3.808 3.808 178 HA ASP 20 HA ASP 20 6.180 3.105 3.105 179 1HB ASP 20 2HB ASP 20 3.609 3.484 3.484 180 2HB ASP 20 1HB ASP 20 5.200 3.244 3.244 181 H PHE 21 H PHE 21 3.903 1.320 1.320 182 HA PHE 21 HA PHE 21 3.869 -0.997 -0.997 183 1HB PHE 21 2HB PHE 21 1.942 -0.201 -0.201 184 2HB PHE 21 1HB PHE 21 2.881 -0.731 -0.731 185 HD1 PHE 21 2HD PHE 21 3.699 -3.123 -3.123 186 HD2 PHE 21 1HD PHE 21 0.742 -1.766 -1.766 187 HE1 PHE 21 2HE PHE 21 3.023 -5.470 -5.470 188 HE2 PHE 21 1HE PHE 21 0.068 -4.111 -4.111 189 1HZ PHE 21 HZ PHE 21 1.206 -5.966 -5.966 190 H ILE 22 H ILE 22 4.875 -0.309 -0.309 191 HA ILE 22 HA ILE 22 6.389 -2.669 -2.669 192 HB ILE 22 HB ILE 22 6.020 -0.013 -0.013 193 1HG1 ILE 22 2HG1 ILE 22 6.091 -1.489 -1.489 194 2HG1 ILE 22 1HG1 ILE 22 6.300 -2.852 -2.852 195 1HG2 ILE 22 2HG2 ILE 22 8.563 -1.546 -1.546 196 2HG2 ILE 22 1HG2 ILE 22 7.954 -0.165 -0.165 197 3HG2 ILE 22 3HG2 ILE 22 8.489 0.044 0.044 198 1HD1 ILE 22 2HD1 ILE 22 4.199 -1.781 -1.781 199 2HD1 ILE 22 1HD1 ILE 22 3.920 -1.073 -1.073 200 3HD1 ILE 22 3HD1 ILE 22 3.990 -2.824 -2.824 201 H GLU 23 H GLU 23 7.181 0.388 0.388 202 HA GLU 23 HA GLU 23 10.005 -0.042 -0.042 203 1HB GLU 23 2HB GLU 23 8.610 2.089 2.089 204 2HB GLU 23 1HB GLU 23 8.177 1.467 1.467 205 1HG GLU 23 2HG GLU 23 11.072 1.389 1.389 206 2HG GLU 23 1HG GLU 23 10.389 3.013 3.013 207 H LYS 24 H LYS 24 7.177 -1.034 -1.034 208 HA LYS 24 HA LYS 24 8.934 -2.462 -2.462 209 1HB LYS 24 2HB LYS 24 7.321 -0.751 -0.751 210 2HB LYS 24 1HB LYS 24 6.001 -1.668 -1.668 211 1HG LYS 24 2HG LYS 24 7.582 -3.458 -3.458 212 2HG LYS 24 1HG LYS 24 7.186 -2.037 -2.037 213 1HD LYS 24 2HD LYS 24 4.980 -3.186 -3.186 214 2HD LYS 24 1HD LYS 24 5.508 -4.131 -4.131 215 1HE LYS 24 2HE LYS 24 4.666 -2.618 -2.618 216 2HE LYS 24 1HE LYS 24 5.167 -1.228 -1.228 217 1HZ LYS 24 3HZ LYS 24 2.915 -3.062 -3.062 218 2HZ LYS 24 2HZ LYS 24 2.753 -1.491 -1.491 219 3HZ LYS 24 1HZ LYS 24 3.400 -1.729 -1.729 220 H PHE 25 H PHE 25 7.988 -3.296 -3.296 221 HA PHE 25 HA PHE 25 6.563 -5.838 -5.838 222 1HB PHE 25 2HB PHE 25 5.188 -4.410 -4.410 223 2HB PHE 25 1HB PHE 25 6.534 -3.949 -3.949 224 HD1 PHE 25 2HD PHE 25 5.361 -7.317 -7.317 225 HD2 PHE 25 1HD PHE 25 6.015 -4.593 -4.593 226 HE1 PHE 25 2HE PHE 25 4.774 -9.105 -9.105 227 HE2 PHE 25 1HE PHE 25 5.423 -6.391 -6.391 228 1HZ PHE 25 HZ PHE 25 4.801 -8.649 -8.649 229 H LYS 26 H LYS 26 9.600 -4.883 -4.883 230 HA LYS 26 HA LYS 26 11.579 -5.954 -5.954 231 1HB LYS 26 2HB LYS 26 9.968 -7.922 -7.922 232 2HB LYS 26 1HB LYS 26 10.021 -8.367 -8.367 233 1HG LYS 26 2HG LYS 26 12.655 -7.884 -7.884 234 2HG LYS 26 1HG LYS 26 12.172 -8.445 -8.445 235 1HD LYS 26 2HD LYS 26 11.324 -10.512 -10.512 236 2HD LYS 26 1HD LYS 26 11.506 -9.935 -9.935 237 1HE LYS 26 2HE LYS 26 14.058 -9.615 -9.615 238 2HE LYS 26 1HE LYS 26 13.563 -11.011 -11.011 239 1HZ LYS 26 3HZ LYS 26 13.092 -10.778 -10.778 240 2HZ LYS 26 2HZ LYS 26 14.396 -11.626 -11.626 241 3HZ LYS 26 1HZ LYS 26 12.802 -12.136 -12.136 242 H GLY 27 H GLY 27 9.819 -4.433 -4.433 243 1HA GLY 27 2HA GLY 27 10.777 -5.610 -5.610 244 2HA GLY 27 1HA GLY 27 9.197 -4.836 -4.836 245 H ARG 28 H ARG 28 9.852 -2.648 -2.648 246 HA ARG 28 HA ARG 28 10.593 -0.426 -0.426 247 1HB ARG 28 2HB ARG 28 12.702 -2.106 -2.106 248 2HB ARG 28 1HB ARG 28 13.130 -1.359 -1.359 249 1HG ARG 28 2HG ARG 28 12.956 0.865 0.865 250 2HG ARG 28 1HG ARG 28 12.393 0.182 0.182 251 1HD ARG 28 2HD ARG 28 14.520 -0.883 -0.883 252 2HD ARG 28 1HD ARG 28 15.085 -0.493 -0.493 253 HE ARG 28 HE ARG 28 14.996 1.355 1.355 254 1HH1 ARG 28 1HH2 ARG 28 14.766 1.093 1.093 255 2HH1 ARG 28 2HH2 ARG 28 15.277 2.724 2.724 256 1HH2 ARG 28 1HH1 ARG 28 15.649 3.460 3.460 257 2HH2 ARG 28 2HH1 ARG 28 15.773 4.051 4.051 Start of MODEL 34 1 1H GLN 1 1HT GLN 1 -12.289 0.732 0.732 2 2H GLN 1 3HT GLN 1 -12.572 1.163 1.163 3 3H GLN 1 2HT GLN 1 -13.770 0.340 0.340 4 HA GLN 1 HA GLN 1 -14.147 2.224 2.224 5 1HB GLN 1 2HB GLN 1 -14.955 1.922 1.922 6 2HB GLN 1 1HB GLN 1 -13.928 3.329 3.329 7 1HG GLN 1 2HG GLN 1 -15.201 4.276 4.276 8 2HG GLN 1 1HG GLN 1 -16.428 3.111 3.111 9 1HE2 GLN 1 2HE2 GLN 1 -16.569 6.540 6.540 10 2HE2 GLN 1 1HE2 GLN 1 -16.123 6.243 6.243 11 H GLN 2 H GLN 2 -11.609 2.908 2.908 12 HA GLN 2 HA GLN 2 -10.816 5.460 5.460 13 1HB GLN 2 2HB GLN 2 -9.504 3.263 3.263 14 2HB GLN 2 1HB GLN 2 -8.622 4.738 4.738 15 1HG GLN 2 2HG GLN 2 -11.204 5.519 5.519 16 2HG GLN 2 1HG GLN 2 -10.562 4.328 4.328 17 1HE2 GLN 2 2HE2 GLN 2 -8.350 6.644 6.644 18 2HE2 GLN 2 1HE2 GLN 2 -9.227 5.199 5.199 19 H TYR 3 H TYR 3 -8.568 2.697 2.697 20 HA TYR 3 HA TYR 3 -8.025 3.489 3.489 21 1HB TYR 3 2HB TYR 3 -6.319 2.590 2.590 22 2HB TYR 3 1HB TYR 3 -5.760 2.344 2.344 23 HD1 TYR 3 1HD TYR 3 -7.403 4.994 4.994 24 HD2 TYR 3 2HD TYR 3 -4.508 4.056 4.056 25 HE1 TYR 3 1HE TYR 3 -6.793 7.394 7.394 26 HE2 TYR 3 2HE TYR 3 -3.892 6.450 6.450 27 HH TYR 3 HH TYR 3 -4.858 8.754 8.754 28 H THR 4 H THR 4 -9.045 2.040 2.040 29 HA THR 4 HA THR 4 -9.579 -0.707 -0.707 30 HB THR 4 HB THR 4 -9.665 0.581 0.581 31 HG1 THR 4 1HG THR 4 -11.870 1.024 1.024 32 1HG2 THR 4 2HG2 THR 4 -10.723 -1.909 -1.909 33 2HG2 THR 4 1HG2 THR 4 -11.798 -1.057 -1.057 34 3HG2 THR 4 3HG2 THR 4 -10.215 -1.604 -1.604 35 H ALA 5 H ALA 5 -6.768 0.799 0.799 36 HA ALA 5 HA ALA 5 -5.699 -1.095 -1.095 37 1HB ALA 5 2HB ALA 5 -4.962 1.304 1.304 38 2HB ALA 5 1HB ALA 5 -3.853 0.216 0.216 39 3HB ALA 5 3HB ALA 5 -3.872 0.275 0.275 40 H LYS 6 H LYS 6 -6.299 -3.196 -3.196 41 HA LYS 6 HA LYS 6 -5.229 -3.991 -3.991 42 1HB LYS 6 2HB LYS 6 -6.784 -5.195 -5.195 43 2HB LYS 6 1HB LYS 6 -6.012 -6.288 -6.288 44 1HG LYS 6 2HG LYS 6 -7.228 -5.399 -5.399 45 2HG LYS 6 1HG LYS 6 -7.717 -3.971 -3.971 46 1HD LYS 6 2HD LYS 6 -9.635 -5.402 -5.402 47 2HD LYS 6 1HD LYS 6 -8.968 -5.550 -5.550 48 1HE LYS 6 2HE LYS 6 -7.820 -7.464 -7.464 49 2HE LYS 6 1HE LYS 6 -9.548 -7.696 -7.696 50 1HZ LYS 6 3HZ LYS 6 -7.468 -7.322 -7.322 51 2HZ LYS 6 2HZ LYS 6 -8.126 -8.823 -8.823 52 3HZ LYS 6 1HZ LYS 6 -9.114 -7.634 -7.634 53 H ILE 7 H ILE 7 -2.945 -3.317 -3.317 54 HA ILE 7 HA ILE 7 -1.406 -4.567 -4.567 55 HB ILE 7 HB ILE 7 -0.729 -3.628 -3.628 56 1HG1 ILE 7 2HG1 ILE 7 -0.265 -2.242 -2.242 57 2HG1 ILE 7 1HG1 ILE 7 -1.757 -2.038 -2.038 58 1HG2 ILE 7 2HG2 ILE 7 1.009 -5.169 -5.169 59 2HG2 ILE 7 1HG2 ILE 7 1.197 -3.956 -3.956 60 3HG2 ILE 7 3HG2 ILE 7 1.577 -3.552 -3.552 61 1HD1 ILE 7 1HD1 ILE 7 0.939 -1.616 -1.616 62 2HD1 ILE 7 3HD1 ILE 7 0.136 -0.320 -0.320 63 3HD1 ILE 7 2HD1 ILE 7 -0.636 -1.028 -1.028 64 H LYS 8 H LYS 8 -0.544 -5.544 -5.544 65 HA LYS 8 HA LYS 8 -0.063 -8.267 -8.267 66 1HB LYS 8 2HB LYS 8 0.982 -6.775 -6.775 67 2HB LYS 8 1HB LYS 8 -0.403 -7.282 -7.282 68 1HG LYS 8 2HG LYS 8 1.339 -9.287 -9.287 69 2HG LYS 8 1HG LYS 8 1.742 -8.705 -8.705 70 1HD LYS 8 2HD LYS 8 -0.916 -9.318 -9.318 71 2HD LYS 8 1HD LYS 8 -0.398 -10.548 -10.548 72 1HE LYS 8 2HE LYS 8 1.665 -10.720 -10.720 73 2HE LYS 8 1HE LYS 8 0.401 -10.175 -10.175 74 1HZ LYS 8 2HZ LYS 8 -1.062 -11.898 -11.898 75 2HZ LYS 8 1HZ LYS 8 0.164 -12.439 -12.439 76 3HZ LYS 8 3HZ LYS 8 0.358 -12.584 -12.584 77 H GLY 9 H GLY 9 -2.820 -6.528 -6.528 78 1HA GLY 9 2HA GLY 9 -4.980 -7.857 -7.857 79 2HA GLY 9 1HA GLY 9 -4.263 -9.066 -9.066 80 H ARG 10 H ARG 10 -4.415 -5.498 -5.498 81 HA ARG 10 HA ARG 10 -6.009 -5.669 -5.669 82 1HB ARG 10 2HB ARG 10 -4.112 -3.942 -3.942 83 2HB ARG 10 1HB ARG 10 -4.025 -5.674 -5.674 84 1HG ARG 10 2HG ARG 10 -2.610 -5.876 -5.876 85 2HG ARG 10 1HG ARG 10 -2.589 -4.113 -4.113 86 1HD ARG 10 2HD ARG 10 -1.805 -5.439 -5.439 87 2HD ARG 10 1HD ARG 10 -0.644 -5.400 -5.400 88 HE ARG 10 HE ARG 10 -0.619 -3.012 -3.012 89 1HH1 ARG 10 1HH2 ARG 10 -2.969 -4.347 -4.347 90 2HH1 ARG 10 2HH2 ARG 10 -3.158 -2.850 -2.850 91 1HH2 ARG 10 1HH1 ARG 10 -0.907 -1.108 -1.108 92 2HH2 ARG 10 2HH1 ARG 10 -2.011 -1.039 -1.039 93 H THR 11 H THR 11 -7.212 -3.843 -3.843 94 HA THR 11 HA THR 11 -7.346 -1.766 -1.766 95 HB THR 11 HB THR 11 -8.732 -1.948 -1.948 96 HG1 THR 11 1HG THR 11 -9.937 -3.470 -3.470 97 1HG2 THR 11 1HG2 THR 11 -8.779 0.116 0.116 98 2HG2 THR 11 3HG2 THR 11 -9.994 -0.884 -0.884 99 3HG2 THR 11 2HG2 THR 11 -10.223 -0.388 -0.388 100 H PHE 12 H PHE 12 -6.152 0.155 0.155 101 HA PHE 12 HA PHE 12 -4.512 0.496 0.496 102 1HB PHE 12 2HB PHE 12 -4.571 1.702 1.702 103 2HB PHE 12 1HB PHE 12 -3.459 2.258 2.258 104 HD1 PHE 12 1HD PHE 12 -4.642 -0.916 -0.916 105 HD2 PHE 12 2HD PHE 12 -1.415 1.171 1.171 106 HE1 PHE 12 1HE PHE 12 -3.133 -2.791 -2.791 107 HE2 PHE 12 2HE PHE 12 0.104 -0.727 -0.727 108 1HZ PHE 12 HZ PHE 12 -0.765 -2.710 -2.710 109 H ARG 13 H ARG 13 -4.577 2.367 2.367 110 HA ARG 13 HA ARG 13 -7.133 3.746 3.746 111 1HB ARG 13 2HB ARG 13 -5.609 3.090 3.090 112 2HB ARG 13 1HB ARG 13 -4.462 4.308 4.308 113 1HG ARG 13 2HG ARG 13 -6.449 5.962 5.962 114 2HG ARG 13 1HG ARG 13 -7.220 4.715 4.715 115 1HD ARG 13 2HD ARG 13 -4.831 4.747 4.747 116 2HD ARG 13 1HD ARG 13 -4.851 6.418 6.418 117 HE ARG 13 HE ARG 13 -7.407 5.705 5.705 118 1HH1 ARG 13 1HH2 ARG 13 -4.139 6.649 6.649 119 2HH1 ARG 13 2HH2 ARG 13 -4.614 7.342 7.342 120 1HH2 ARG 13 1HH1 ARG 13 -7.974 6.613 6.613 121 2HH2 ARG 13 2HH1 ARG 13 -6.761 7.323 7.323 122 H ASN 14 H ASN 14 -3.954 4.484 4.484 123 HA ASN 14 HA ASN 14 -5.062 6.847 6.847 124 1HB ASN 14 2HB ASN 14 -3.286 8.305 8.305 125 2HB ASN 14 1HB ASN 14 -4.342 7.676 7.676 126 1HD2 ASN 14 2HD2 ASN 14 -1.688 6.121 6.121 127 2HD2 ASN 14 1HD2 ASN 14 -3.279 6.710 6.710 128 H GLU 15 H GLU 15 -3.210 7.822 7.822 129 HA GLU 15 HA GLU 15 -2.097 5.698 5.698 130 1HB GLU 15 2HB GLU 15 -2.891 7.951 7.951 131 2HB GLU 15 1HB GLU 15 -1.495 8.667 8.667 132 1HG GLU 15 2HG GLU 15 -0.015 7.199 7.199 133 2HG GLU 15 1HG GLU 15 -1.450 6.680 6.680 134 H LYS 16 H LYS 16 -0.726 7.993 7.993 135 HA LYS 16 HA LYS 16 2.018 7.590 7.590 136 1HB LYS 16 2HB LYS 16 0.351 7.940 7.940 137 2HB LYS 16 1HB LYS 16 2.107 8.089 8.089 138 1HG LYS 16 2HG LYS 16 0.359 9.684 9.684 139 2HG LYS 16 1HG LYS 16 0.760 10.266 10.266 140 1HD LYS 16 2HD LYS 16 3.215 9.800 9.800 141 2HD LYS 16 1HD LYS 16 2.628 9.708 9.708 142 1HE LYS 16 2HE LYS 16 3.149 11.984 11.984 143 2HE LYS 16 1HE LYS 16 1.450 12.012 12.012 144 1HZ LYS 16 1HZ LYS 16 3.717 11.623 11.623 145 2HZ LYS 16 3HZ LYS 16 3.012 13.135 13.135 146 3HZ LYS 16 2HZ LYS 16 2.087 11.891 11.891 147 H GLU 17 H GLU 17 -0.235 5.588 5.588 148 HA GLU 17 HA GLU 17 1.814 3.670 3.670 149 1HB GLU 17 2HB GLU 17 -0.923 4.256 4.256 150 2HB GLU 17 1HB GLU 17 -0.888 2.604 2.604 151 1HG GLU 17 2HG GLU 17 -0.435 2.122 2.122 152 2HG GLU 17 1HG GLU 17 1.215 2.484 2.484 153 H LEU 18 H LEU 18 -0.599 3.932 3.932 154 HA LEU 18 HA LEU 18 -0.190 1.389 1.389 155 1HB LEU 18 2HB LEU 18 -2.023 3.122 3.122 156 2HB LEU 18 1HB LEU 18 -0.849 4.066 4.066 157 HG LEU 18 HG LEU 18 -0.501 1.968 1.968 158 1HD1 LEU 18 3HD1 LEU 18 -1.751 0.570 0.570 159 2HD1 LEU 18 2HD1 LEU 18 -3.216 1.174 1.174 160 3HD1 LEU 18 1HD1 LEU 18 -2.062 0.213 0.213 161 1HD2 LEU 18 1HD2 LEU 18 -2.582 3.978 3.978 162 2HD2 LEU 18 3HD2 LEU 18 -1.725 3.242 3.242 163 3HD2 LEU 18 2HD2 LEU 18 -3.181 2.482 2.482 164 H ARG 19 H ARG 19 1.712 4.306 4.306 165 HA ARG 19 HA ARG 19 3.487 3.427 3.427 166 1HB ARG 19 2HB ARG 19 3.058 5.987 5.987 167 2HB ARG 19 1HB ARG 19 4.397 5.783 5.783 168 1HG ARG 19 2HG ARG 19 2.605 5.074 5.074 169 2HG ARG 19 1HG ARG 19 1.437 5.760 5.760 170 1HD ARG 19 2HD ARG 19 2.337 7.947 7.947 171 2HD ARG 19 1HD ARG 19 3.838 7.343 7.343 172 HE ARG 19 HE ARG 19 1.345 7.803 7.803 173 1HH1 ARG 19 1HH2 ARG 19 4.164 5.738 5.738 174 2HH1 ARG 19 2HH2 ARG 19 4.051 5.302 5.302 175 1HH2 ARG 19 1HH1 ARG 19 1.237 7.213 7.213 176 2HH2 ARG 19 2HH1 ARG 19 2.412 6.126 6.126 177 H ASP 20 H ASP 20 3.296 3.649 3.649 178 HA ASP 20 HA ASP 20 6.249 3.248 3.248 179 1HB ASP 20 2HB ASP 20 4.019 4.228 4.228 180 2HB ASP 20 1HB ASP 20 5.521 3.655 3.655 181 H PHE 21 H PHE 21 3.487 1.344 1.344 182 HA PHE 21 HA PHE 21 4.227 -0.609 -0.609 183 1HB PHE 21 2HB PHE 21 1.887 -0.327 -0.327 184 2HB PHE 21 1HB PHE 21 2.134 -0.390 -0.390 185 HD1 PHE 21 2HD PHE 21 3.294 -2.576 -2.576 186 HD2 PHE 21 1HD PHE 21 1.142 -2.292 -2.292 187 HE1 PHE 21 2HE PHE 21 2.981 -5.029 -5.029 188 HE2 PHE 21 1HE PHE 21 0.839 -4.752 -4.752 189 1HZ PHE 21 HZ PHE 21 1.749 -6.125 -6.125 190 H ILE 22 H ILE 22 3.888 -0.643 -0.643 191 HA ILE 22 HA ILE 22 5.250 -3.048 -3.048 192 HB ILE 22 HB ILE 22 5.025 -0.483 -0.483 193 1HG1 ILE 22 2HG1 ILE 22 3.507 -3.095 -3.095 194 2HG1 ILE 22 1HG1 ILE 22 2.917 -1.656 -1.656 195 1HG2 ILE 22 2HG2 ILE 22 6.292 -3.102 -3.102 196 2HG2 ILE 22 1HG2 ILE 22 5.293 -2.372 -2.372 197 3HG2 ILE 22 3HG2 ILE 22 6.678 -1.493 -1.493 198 1HD1 ILE 22 1HD1 ILE 22 3.827 -1.362 -1.362 199 2HD1 ILE 22 3HD1 ILE 22 2.271 -2.139 -2.139 200 3HD1 ILE 22 2HD1 ILE 22 2.559 -0.495 -0.495 201 H GLU 23 H GLU 23 6.498 0.159 0.159 202 HA GLU 23 HA GLU 23 9.234 -0.247 -0.247 203 1HB GLU 23 2HB GLU 23 7.732 1.515 1.515 204 2HB GLU 23 1HB GLU 23 9.494 1.550 1.550 205 1HG GLU 23 2HG GLU 23 9.264 1.873 1.873 206 2HG GLU 23 1HG GLU 23 7.568 2.236 2.236 207 H LYS 24 H LYS 24 7.394 -0.808 -0.808 208 HA LYS 24 HA LYS 24 9.703 -2.187 -2.187 209 1HB LYS 24 2HB LYS 24 6.938 -1.304 -1.304 210 2HB LYS 24 1HB LYS 24 8.049 -2.193 -2.193 211 1HG LYS 24 2HG LYS 24 9.622 -0.432 -0.432 212 2HG LYS 24 1HG LYS 24 8.916 0.339 0.339 213 1HD LYS 24 2HD LYS 24 6.775 0.535 0.535 214 2HD LYS 24 1HD LYS 24 7.915 0.325 0.325 215 1HE LYS 24 2HE LYS 24 9.240 2.192 2.192 216 2HE LYS 24 1HE LYS 24 7.553 2.642 2.642 217 1HZ LYS 24 3HZ LYS 24 8.696 2.116 2.116 218 2HZ LYS 24 2HZ LYS 24 8.391 3.660 3.660 219 3HZ LYS 24 1HZ LYS 24 7.104 2.595 2.595 220 H PHE 25 H PHE 25 7.850 -3.161 -3.161 221 HA PHE 25 HA PHE 25 7.323 -5.862 -5.862 222 1HB PHE 25 2HB PHE 25 5.202 -4.783 -4.783 223 2HB PHE 25 1HB PHE 25 5.479 -3.942 -3.942 224 HD1 PHE 25 2HD PHE 25 5.869 -7.536 -7.536 225 HD2 PHE 25 1HD PHE 25 3.867 -4.624 -4.624 226 HE1 PHE 25 2HE PHE 25 4.787 -9.361 -9.361 227 HE2 PHE 25 1HE PHE 25 2.762 -6.464 -6.464 228 1HZ PHE 25 HZ PHE 25 3.221 -8.831 -8.831 229 H LYS 26 H LYS 26 9.590 -5.021 -5.021 230 HA LYS 26 HA LYS 26 9.134 -5.947 -5.947 231 1HB LYS 26 2HB LYS 26 11.262 -4.560 -4.560 232 2HB LYS 26 1HB LYS 26 11.805 -5.546 -5.546 233 1HG LYS 26 2HG LYS 26 9.506 -3.728 -3.728 234 2HG LYS 26 1HG LYS 26 11.081 -2.965 -2.965 235 1HD LYS 26 2HD LYS 26 12.047 -4.191 -4.191 236 2HD LYS 26 1HD LYS 26 10.670 -5.292 -5.292 237 1HE LYS 26 2HE LYS 26 10.035 -2.402 -2.402 238 2HE LYS 26 1HE LYS 26 10.921 -3.174 -3.174 239 1HZ LYS 26 2HZ LYS 26 8.525 -4.363 -4.363 240 2HZ LYS 26 1HZ LYS 26 8.457 -3.435 -3.435 241 3HZ LYS 26 3HZ LYS 26 9.309 -4.901 -4.901 242 H GLY 27 H GLY 27 8.382 -7.871 -7.871 243 1HA GLY 27 2HA GLY 27 8.795 -10.184 -10.184 244 2HA GLY 27 1HA GLY 27 10.513 -9.889 -9.889 245 H ARG 28 H ARG 28 8.817 -7.795 -7.795 246 HA ARG 28 HA ARG 28 9.156 -7.327 -7.327 247 1HB ARG 28 2HB ARG 28 7.801 -9.481 -9.481 248 2HB ARG 28 1HB ARG 28 9.308 -10.354 -10.354 249 1HG ARG 28 2HG ARG 28 9.435 -9.725 -9.725 250 2HG ARG 28 1HG ARG 28 8.782 -8.117 -8.117 251 1HD ARG 28 2HD ARG 28 6.889 -10.388 -10.388 252 2HD ARG 28 1HD ARG 28 7.354 -10.011 -10.011 253 HE ARG 28 HE ARG 28 6.841 -7.531 -7.531 254 1HH1 ARG 28 1HH2 ARG 28 5.048 -10.468 -10.468 255 2HH1 ARG 28 2HH2 ARG 28 3.537 -9.637 -9.637 256 1HH2 ARG 28 1HH1 ARG 28 4.865 -6.499 -6.499 257 2HH2 ARG 28 2HH1 ARG 28 3.432 -7.415 -7.415 Start of MODEL 35 1 1H GLN 1 2HT GLN 1 -13.832 8.523 8.523 2 2H GLN 1 1HT GLN 1 -14.904 7.605 7.605 3 3H GLN 1 3HT GLN 1 -13.598 8.402 8.402 4 HA GLN 1 HA GLN 1 -13.097 6.048 6.048 5 1HB GLN 1 2HB GLN 1 -13.850 6.693 6.693 6 2HB GLN 1 1HB GLN 1 -12.994 5.214 5.214 7 1HG GLN 1 2HG GLN 1 -14.870 4.814 4.814 8 2HG GLN 1 1HG GLN 1 -15.755 6.089 6.089 9 1HE2 GLN 1 2HE2 GLN 1 -15.907 4.108 4.108 10 2HE2 GLN 1 1HE2 GLN 1 -15.508 5.689 5.689 11 H GLN 2 H GLN 2 -10.938 5.283 5.283 12 HA GLN 2 HA GLN 2 -9.170 7.515 7.515 13 1HB GLN 2 2HB GLN 2 -9.080 5.738 5.738 14 2HB GLN 2 1HB GLN 2 -7.543 6.135 6.135 15 1HG GLN 2 2HG GLN 2 -7.599 8.273 8.273 16 2HG GLN 2 1HG GLN 2 -9.288 8.475 8.475 17 1HE2 GLN 2 2HE2 GLN 2 -10.064 8.536 8.536 18 2HE2 GLN 2 1HE2 GLN 2 -10.101 9.363 9.363 19 H TYR 3 H TYR 3 -7.974 4.279 4.279 20 HA TYR 3 HA TYR 3 -7.593 3.808 3.808 21 1HB TYR 3 2HB TYR 3 -5.816 3.704 3.704 22 2HB TYR 3 1HB TYR 3 -5.587 2.431 2.431 23 HD1 TYR 3 1HD TYR 3 -6.349 6.090 6.090 24 HD2 TYR 3 2HD TYR 3 -4.006 2.889 2.889 25 HE1 TYR 3 1HE TYR 3 -5.267 7.691 7.691 26 HE2 TYR 3 2HE TYR 3 -2.882 4.497 4.497 27 HH TYR 3 HH TYR 3 -3.386 7.962 7.962 28 H THR 4 H THR 4 -9.191 2.379 2.379 29 HA THR 4 HA THR 4 -9.844 0.124 0.124 30 HB THR 4 HB THR 4 -10.740 0.689 0.689 31 HG1 THR 4 1HG THR 4 -11.970 2.237 2.237 32 1HG2 THR 4 3HG2 THR 4 -11.285 -1.443 -1.443 33 2HG2 THR 4 2HG2 THR 4 -12.581 -0.347 -0.347 34 3HG2 THR 4 1HG2 THR 4 -12.407 -0.820 -0.820 35 H ALA 5 H ALA 5 -7.430 0.704 0.704 36 HA ALA 5 HA ALA 5 -7.219 -1.503 -1.503 37 1HB ALA 5 3HB ALA 5 -5.705 0.612 0.612 38 2HB ALA 5 2HB ALA 5 -4.811 -0.560 -0.560 39 3HB ALA 5 1HB ALA 5 -5.010 -0.819 -0.819 40 H LYS 6 H LYS 6 -5.537 -3.330 -3.330 41 HA LYS 6 HA LYS 6 -5.380 -4.401 -4.401 42 1HB LYS 6 2HB LYS 6 -7.493 -5.026 -5.026 43 2HB LYS 6 1HB LYS 6 -6.385 -6.377 -6.377 44 1HG LYS 6 2HG LYS 6 -7.437 -7.195 -7.195 45 2HG LYS 6 1HG LYS 6 -6.292 -6.153 -6.153 46 1HD LYS 6 2HD LYS 6 -7.947 -4.341 -4.341 47 2HD LYS 6 1HD LYS 6 -9.091 -5.342 -5.342 48 1HE LYS 6 2HE LYS 6 -7.972 -6.585 -6.585 49 2HE LYS 6 1HE LYS 6 -9.069 -5.213 -5.213 50 1HZ LYS 6 3HZ LYS 6 -10.578 -6.272 -6.272 51 2HZ LYS 6 2HZ LYS 6 -9.584 -7.649 -7.649 52 3HZ LYS 6 1HZ LYS 6 -10.407 -7.156 -7.156 53 H ILE 7 H ILE 7 -3.158 -3.607 -3.607 54 HA ILE 7 HA ILE 7 -1.845 -5.110 -5.110 55 HB ILE 7 HB ILE 7 -0.929 -3.081 -3.081 56 1HG1 ILE 7 2HG1 ILE 7 0.955 -5.190 -5.190 57 2HG1 ILE 7 1HG1 ILE 7 0.736 -4.839 -4.839 58 1HG2 ILE 7 1HG2 ILE 7 -1.600 -4.090 -4.090 59 2HG2 ILE 7 3HG2 ILE 7 0.081 -3.557 -3.557 60 3HG2 ILE 7 2HG2 ILE 7 -1.201 -2.442 -2.442 61 1HD1 ILE 7 1HD1 ILE 7 1.523 -2.773 -2.773 62 2HD1 ILE 7 3HD1 ILE 7 2.671 -3.620 -3.620 63 3HD1 ILE 7 2HD1 ILE 7 1.462 -2.550 -2.550 64 H LYS 8 H LYS 8 -0.389 -5.686 -5.686 65 HA LYS 8 HA LYS 8 0.053 -8.438 -8.438 66 1HB LYS 8 2HB LYS 8 0.967 -6.570 -6.570 67 2HB LYS 8 1HB LYS 8 -0.058 -7.523 -7.523 68 1HG LYS 8 2HG LYS 8 2.014 -8.752 -8.752 69 2HG LYS 8 1HG LYS 8 2.354 -8.306 -8.306 70 1HD LYS 8 2HD LYS 8 0.351 -9.736 -9.736 71 2HD LYS 8 1HD LYS 8 0.354 -10.343 -10.343 72 1HE LYS 8 2HE LYS 8 2.997 -10.638 -10.638 73 2HE LYS 8 1HE LYS 8 2.219 -10.945 -10.945 74 1HZ LYS 8 2HZ LYS 8 1.267 -12.138 -12.138 75 2HZ LYS 8 1HZ LYS 8 2.367 -12.925 -12.925 76 3HZ LYS 8 3HZ LYS 8 0.805 -12.558 -12.558 77 H GLY 9 H GLY 9 -2.645 -6.698 -6.698 78 1HA GLY 9 2HA GLY 9 -4.774 -8.171 -8.171 79 2HA GLY 9 1HA GLY 9 -3.908 -9.232 -9.232 80 H ARG 10 H ARG 10 -4.506 -5.699 -5.699 81 HA ARG 10 HA ARG 10 -5.885 -5.692 -5.692 82 1HB ARG 10 2HB ARG 10 -4.083 -4.025 -4.025 83 2HB ARG 10 1HB ARG 10 -3.738 -5.753 -5.753 84 1HG ARG 10 2HG ARG 10 -2.878 -4.683 -4.683 85 2HG ARG 10 1HG ARG 10 -2.194 -3.729 -3.729 86 1HD ARG 10 2HD ARG 10 -2.038 -6.761 -6.761 87 2HD ARG 10 1HD ARG 10 -0.717 -5.643 -5.643 88 HE ARG 10 HE ARG 10 -1.509 -4.833 -4.833 89 1HH1 ARG 10 1HH2 ARG 10 -0.506 -7.888 -7.888 90 2HH1 ARG 10 2HH2 ARG 10 0.165 -8.453 -8.453 91 1HH2 ARG 10 1HH1 ARG 10 -0.628 -5.603 -5.603 92 2HH2 ARG 10 2HH1 ARG 10 0.097 -7.175 -7.175 93 H THR 11 H THR 11 -6.981 -3.777 -3.777 94 HA THR 11 HA THR 11 -7.188 -1.846 -1.846 95 HB THR 11 HB THR 11 -8.585 -1.986 -1.986 96 HG1 THR 11 1HG THR 11 -9.335 -3.763 -3.763 97 1HG2 THR 11 2HG2 THR 11 -8.900 -0.368 -0.368 98 2HG2 THR 11 1HG2 THR 11 -10.382 -0.924 -0.924 99 3HG2 THR 11 3HG2 THR 11 -9.232 0.064 0.064 100 H PHE 12 H PHE 12 -5.908 0.020 0.020 101 HA PHE 12 HA PHE 12 -4.356 0.547 0.547 102 1HB PHE 12 2HB PHE 12 -4.360 1.548 1.548 103 2HB PHE 12 1HB PHE 12 -3.277 2.205 2.205 104 HD1 PHE 12 1HD PHE 12 -4.421 -1.115 -1.115 105 HD2 PHE 12 2HD PHE 12 -1.223 1.171 1.171 106 HE1 PHE 12 1HE PHE 12 -2.901 -3.012 -3.012 107 HE2 PHE 12 2HE PHE 12 0.311 -0.757 -0.757 108 1HZ PHE 12 HZ PHE 12 -0.534 -2.847 -2.847 109 H ARG 13 H ARG 13 -4.583 2.355 2.355 110 HA ARG 13 HA ARG 13 -7.079 3.805 3.805 111 1HB ARG 13 2HB ARG 13 -4.579 3.591 3.591 112 2HB ARG 13 1HB ARG 13 -5.249 5.221 5.221 113 1HG ARG 13 2HG ARG 13 -7.417 4.339 4.339 114 2HG ARG 13 1HG ARG 13 -6.774 2.696 2.696 115 1HD ARG 13 2HD ARG 13 -4.949 3.551 3.551 116 2HD ARG 13 1HD ARG 13 -6.025 4.940 4.940 117 HE ARG 13 HE ARG 13 -7.476 3.511 3.511 118 1HH1 ARG 13 1HH2 ARG 13 -5.388 1.623 1.623 119 2HH1 ARG 13 2HH2 ARG 13 -5.999 0.116 0.116 120 1HH2 ARG 13 1HH1 ARG 13 -8.237 1.537 1.537 121 2HH2 ARG 13 2HH1 ARG 13 -7.596 0.065 0.065 122 H ASN 14 H ASN 14 -3.987 4.378 4.378 123 HA ASN 14 HA ASN 14 -5.043 6.652 6.652 124 1HB ASN 14 2HB ASN 14 -3.419 8.274 8.274 125 2HB ASN 14 1HB ASN 14 -4.547 7.680 7.680 126 1HD2 ASN 14 2HD2 ASN 14 -1.997 6.314 6.314 127 2HD2 ASN 14 1HD2 ASN 14 -3.629 6.757 6.757 128 H GLU 15 H GLU 15 -3.221 7.563 7.563 129 HA GLU 15 HA GLU 15 -1.864 5.450 5.450 130 1HB GLU 15 2HB GLU 15 -2.572 7.860 7.860 131 2HB GLU 15 1HB GLU 15 -0.995 8.325 8.325 132 1HG GLU 15 2HG GLU 15 0.106 6.707 6.707 133 2HG GLU 15 1HG GLU 15 -1.464 6.204 6.204 134 H LYS 16 H LYS 16 -0.720 7.831 7.831 135 HA LYS 16 HA LYS 16 2.035 7.388 7.388 136 1HB LYS 16 2HB LYS 16 0.341 8.852 8.852 137 2HB LYS 16 1HB LYS 16 0.607 7.565 7.565 138 1HG LYS 16 2HG LYS 16 2.861 8.064 8.064 139 2HG LYS 16 1HG LYS 16 2.981 8.779 8.779 140 1HD LYS 16 2HD LYS 16 1.179 10.464 10.464 141 2HD LYS 16 1HD LYS 16 2.174 10.021 10.021 142 1HE LYS 16 2HE LYS 16 4.099 10.477 10.477 143 2HE LYS 16 1HE LYS 16 2.867 11.678 11.678 144 1HZ LYS 16 1HZ LYS 16 2.752 12.337 12.337 145 2HZ LYS 16 3HZ LYS 16 3.974 11.227 11.227 146 3HZ LYS 16 2HZ LYS 16 4.320 12.553 12.553 147 H GLU 17 H GLU 17 -0.432 5.485 5.485 148 HA GLU 17 HA GLU 17 1.426 3.630 3.630 149 1HB GLU 17 2HB GLU 17 -1.286 4.181 4.181 150 2HB GLU 17 1HB GLU 17 -1.259 2.624 2.624 151 1HG GLU 17 2HG GLU 17 0.495 2.046 2.046 152 2HG GLU 17 1HG GLU 17 -0.400 3.306 3.306 153 H LEU 18 H LEU 18 -0.394 3.668 3.668 154 HA LEU 18 HA LEU 18 0.334 1.085 1.085 155 1HB LEU 18 2HB LEU 18 -1.223 3.139 3.139 156 2HB LEU 18 1HB LEU 18 0.185 3.444 3.444 157 HG LEU 18 HG LEU 18 0.008 0.847 0.847 158 1HD1 LEU 18 1HD1 LEU 18 -2.576 1.581 1.581 159 2HD1 LEU 18 3HD1 LEU 18 -2.672 0.578 0.578 160 3HD1 LEU 18 2HD1 LEU 18 -1.748 0.024 0.024 161 1HD2 LEU 18 2HD2 LEU 18 -1.497 3.159 3.159 162 2HD2 LEU 18 1HD2 LEU 18 -0.194 2.202 2.202 163 3HD2 LEU 18 3HD2 LEU 18 -1.827 1.540 1.540 164 H ARG 19 H ARG 19 2.098 4.085 4.085 165 HA ARG 19 HA ARG 19 4.356 3.155 3.155 166 1HB ARG 19 2HB ARG 19 3.489 5.442 5.442 167 2HB ARG 19 1HB ARG 19 3.718 5.739 5.739 168 1HG ARG 19 2HG ARG 19 5.986 6.005 6.005 169 2HG ARG 19 1HG ARG 19 6.113 4.791 4.791 170 1HD ARG 19 2HD ARG 19 4.668 6.705 6.705 171 2HD ARG 19 1HD ARG 19 5.664 7.711 7.711 172 HE ARG 19 HE ARG 19 6.652 6.115 6.115 173 1HH1 ARG 19 1HH2 ARG 19 7.437 7.318 7.318 174 2HH1 ARG 19 2HH2 ARG 19 9.141 7.246 7.246 175 1HH2 ARG 19 1HH1 ARG 19 8.864 6.038 6.038 176 2HH2 ARG 19 2HH1 ARG 19 9.943 6.530 6.530 177 H ASP 20 H ASP 20 3.401 3.575 3.575 178 HA ASP 20 HA ASP 20 6.175 3.260 3.260 179 1HB ASP 20 2HB ASP 20 3.491 3.996 3.996 180 2HB ASP 20 1HB ASP 20 4.541 3.170 3.170 181 H PHE 21 H PHE 21 3.405 1.265 1.265 182 HA PHE 21 HA PHE 21 4.145 -0.935 -0.935 183 1HB PHE 21 2HB PHE 21 1.840 -0.698 -0.698 184 2HB PHE 21 1HB PHE 21 2.236 -0.488 -0.488 185 HD1 PHE 21 2HD PHE 21 3.194 -3.022 -3.022 186 HD2 PHE 21 1HD PHE 21 1.495 -2.266 -2.266 187 HE1 PHE 21 2HE PHE 21 3.012 -5.456 -5.456 188 HE2 PHE 21 1HE PHE 21 1.328 -4.706 -4.706 189 1HZ PHE 21 HZ PHE 21 2.075 -6.308 -6.308 190 H ILE 22 H ILE 22 4.217 -0.344 -0.344 191 HA ILE 22 HA ILE 22 5.667 -2.654 -2.654 192 HB ILE 22 HB ILE 22 5.575 0.123 0.123 193 1HG1 ILE 22 2HG1 ILE 22 4.042 -2.404 -2.404 194 2HG1 ILE 22 1HG1 ILE 22 3.396 -1.064 -1.064 195 1HG2 ILE 22 2HG2 ILE 22 6.439 -2.505 -2.505 196 2HG2 ILE 22 1HG2 ILE 22 6.259 -0.976 -0.976 197 3HG2 ILE 22 3HG2 ILE 22 7.503 -1.149 -1.149 198 1HD1 ILE 22 1HD1 ILE 22 4.282 0.299 0.299 199 2HD1 ILE 22 3HD1 ILE 22 3.908 -1.247 -1.247 200 3HD1 ILE 22 2HD1 ILE 22 2.652 -0.366 -0.366 201 H GLU 23 H GLU 23 6.723 0.374 0.374 202 HA GLU 23 HA GLU 23 9.527 0.172 0.172 203 1HB GLU 23 2HB GLU 23 8.270 2.185 2.185 204 2HB GLU 23 1HB GLU 23 8.090 1.373 1.373 205 1HG GLU 23 2HG GLU 23 10.650 1.146 1.146 206 2HG GLU 23 1HG GLU 23 10.634 2.321 2.321 207 H LYS 24 H LYS 24 7.456 -0.948 -0.948 208 HA LYS 24 HA LYS 24 9.676 -2.431 -2.431 209 1HB LYS 24 2HB LYS 24 6.742 -1.930 -1.930 210 2HB LYS 24 1HB LYS 24 7.748 -2.972 -2.972 211 1HG LYS 24 2HG LYS 24 9.360 -0.818 -0.818 212 2HG LYS 24 1HG LYS 24 7.802 -0.013 -0.013 213 1HD LYS 24 2HD LYS 24 7.866 -0.061 -0.061 214 2HD LYS 24 1HD LYS 24 7.169 -1.659 -1.659 215 1HE LYS 24 2HE LYS 24 8.956 -2.177 -2.177 216 2HE LYS 24 1HE LYS 24 9.723 -2.387 -2.387 217 1HZ LYS 24 3HZ LYS 24 9.686 0.161 0.161 218 2HZ LYS 24 2HZ LYS 24 11.004 -0.912 -0.912 219 3HZ LYS 24 1HZ LYS 24 10.497 -0.128 -0.128 220 H PHE 25 H PHE 25 8.002 -3.025 -3.025 221 HA PHE 25 HA PHE 25 7.784 -5.947 -5.947 222 1HB PHE 25 2HB PHE 25 5.556 -5.119 -5.119 223 2HB PHE 25 1HB PHE 25 5.865 -3.932 -3.932 224 HD1 PHE 25 2HD PHE 25 6.171 -7.632 -7.632 225 HD2 PHE 25 1HD PHE 25 4.903 -4.373 -4.373 226 HE1 PHE 25 2HE PHE 25 5.396 -9.245 -9.245 227 HE2 PHE 25 1HE PHE 25 4.116 -5.999 -5.999 228 1HZ PHE 25 HZ PHE 25 4.362 -8.437 -8.437 229 H LYS 26 H LYS 26 7.078 -4.063 -4.063 230 HA LYS 26 HA LYS 26 8.020 -4.136 -4.136 231 1HB LYS 26 2HB LYS 26 9.885 -3.302 -3.302 232 2HB LYS 26 1HB LYS 26 10.764 -4.468 -4.468 233 1HG LYS 26 2HG LYS 26 10.757 -3.116 -3.116 234 2HG LYS 26 1HG LYS 26 9.109 -2.561 -2.561 235 1HD LYS 26 2HD LYS 26 10.318 -0.615 -0.615 236 2HD LYS 26 1HD LYS 26 10.215 -1.308 -1.308 237 1HE LYS 26 2HE LYS 26 12.454 -1.921 -1.921 238 2HE LYS 26 1HE LYS 26 12.530 -2.106 -2.106 239 1HZ LYS 26 1HZ LYS 26 12.069 0.498 0.498 240 2HZ LYS 26 3HZ LYS 26 13.610 -0.040 -0.040 241 3HZ LYS 26 2HZ LYS 26 12.417 0.227 0.227 242 H GLY 27 H GLY 27 7.223 -6.611 -6.611 243 1HA GLY 27 2HA GLY 27 7.278 -8.855 -8.855 244 2HA GLY 27 1HA GLY 27 8.794 -8.517 -8.517 245 H ARG 28 H ARG 28 8.150 -7.607 -7.607 246 HA ARG 28 HA ARG 28 9.316 -8.036 -8.036 247 1HB ARG 28 2HB ARG 28 7.889 -10.141 -10.141 248 2HB ARG 28 1HB ARG 28 9.468 -10.886 -10.886 249 1HG ARG 28 2HG ARG 28 8.973 -11.396 -11.396 250 2HG ARG 28 1HG ARG 28 10.026 -9.986 -9.986 251 1HD ARG 28 2HD ARG 28 8.284 -8.568 -8.568 252 2HD ARG 28 1HD ARG 28 7.057 -9.555 -9.555 253 HE ARG 28 HE ARG 28 8.405 -10.965 -10.965 254 1HH1 ARG 28 1HH2 ARG 28 5.766 -8.827 -8.827 255 2HH1 ARG 28 2HH2 ARG 28 4.826 -9.286 -9.286 256 1HH2 ARG 28 1HH1 ARG 28 7.156 -11.525 -11.525 257 2HH2 ARG 28 2HH1 ARG 28 5.601 -10.797 -10.797 Start of MODEL 36 1 1H GLN 1 2HT GLN 1 -14.097 6.981 6.981 2 2H GLN 1 1HT GLN 1 -13.956 5.414 5.414 3 3H GLN 1 3HT GLN 1 -15.075 5.725 5.725 4 HA GLN 1 HA GLN 1 -13.340 6.100 6.100 5 1HB GLN 1 2HB GLN 1 -13.202 3.671 3.671 6 2HB GLN 1 1HB GLN 1 -12.232 3.778 3.778 7 1HG GLN 1 2HG GLN 1 -15.242 4.128 4.128 8 2HG GLN 1 1HG GLN 1 -14.428 2.629 2.629 9 1HE2 GLN 1 2HE2 GLN 1 -13.052 4.129 4.129 10 2HE2 GLN 1 1HE2 GLN 1 -12.524 3.174 3.174 11 H GLN 2 H GLN 2 -10.905 5.758 5.758 12 HA GLN 2 HA GLN 2 -9.394 7.489 7.489 13 1HB GLN 2 2HB GLN 2 -9.035 5.937 5.937 14 2HB GLN 2 1HB GLN 2 -7.557 6.228 6.228 15 1HG GLN 2 2HG GLN 2 -7.811 8.089 8.089 16 2HG GLN 2 1HG GLN 2 -8.238 8.673 8.673 17 1HE2 GLN 2 2HE2 GLN 2 -11.707 9.072 9.072 18 2HE2 GLN 2 1HE2 GLN 2 -10.599 8.869 8.869 19 H TYR 3 H TYR 3 -8.058 4.312 4.312 20 HA TYR 3 HA TYR 3 -7.667 3.773 3.773 21 1HB TYR 3 2HB TYR 3 -5.868 3.791 3.791 22 2HB TYR 3 1HB TYR 3 -5.593 2.537 2.537 23 HD1 TYR 3 2HD TYR 3 -6.438 6.179 6.179 24 HD2 TYR 3 1HD TYR 3 -4.114 3.044 3.044 25 HE1 TYR 3 2HE TYR 3 -5.399 7.835 7.835 26 HE2 TYR 3 1HE TYR 3 -3.040 4.706 4.706 27 HH TYR 3 HH TYR 3 -4.205 7.560 7.560 28 H THR 4 H THR 4 -8.974 2.098 2.098 29 HA THR 4 HA THR 4 -9.399 -0.110 -0.110 30 HB THR 4 HB THR 4 -10.708 0.361 0.361 31 HG1 THR 4 1HG THR 4 -12.168 1.636 1.636 32 1HG2 THR 4 2HG2 THR 4 -10.964 -1.841 -1.841 33 2HG2 THR 4 1HG2 THR 4 -11.824 -0.920 -0.920 34 3HG2 THR 4 3HG2 THR 4 -12.465 -1.008 -1.008 35 H ALA 5 H ALA 5 -7.382 0.637 0.637 36 HA ALA 5 HA ALA 5 -7.245 -1.630 -1.630 37 1HB ALA 5 3HB ALA 5 -5.867 0.699 0.699 38 2HB ALA 5 2HB ALA 5 -4.670 -0.464 -0.464 39 3HB ALA 5 1HB ALA 5 -5.332 -0.610 -0.610 40 H LYS 6 H LYS 6 -7.238 -3.714 -3.714 41 HA LYS 6 HA LYS 6 -5.742 -4.381 -4.381 42 1HB LYS 6 2HB LYS 6 -8.024 -5.317 -5.317 43 2HB LYS 6 1HB LYS 6 -6.844 -6.620 -6.620 44 1HG LYS 6 2HG LYS 6 -6.511 -6.047 -6.047 45 2HG LYS 6 1HG LYS 6 -8.164 -5.457 -5.457 46 1HD LYS 6 2HD LYS 6 -8.470 -7.787 -7.787 47 2HD LYS 6 1HD LYS 6 -7.109 -8.241 -8.241 48 1HE LYS 6 2HE LYS 6 -9.616 -6.918 -6.918 49 2HE LYS 6 1HE LYS 6 -9.377 -8.676 -8.676 50 1HZ LYS 6 3HZ LYS 6 -7.302 -8.390 -8.390 51 2HZ LYS 6 2HZ LYS 6 -7.526 -6.707 -6.707 52 3HZ LYS 6 1HZ LYS 6 -8.584 -7.729 -7.729 53 H ILE 7 H ILE 7 -3.795 -3.536 -3.536 54 HA ILE 7 HA ILE 7 -2.680 -5.020 -5.020 55 HB ILE 7 HB ILE 7 -1.780 -2.923 -2.923 56 1HG1 ILE 7 2HG1 ILE 7 0.338 -4.938 -4.938 57 2HG1 ILE 7 1HG1 ILE 7 -0.107 -4.541 -4.541 58 1HG2 ILE 7 3HG2 ILE 7 -2.011 -3.928 -3.928 59 2HG2 ILE 7 2HG2 ILE 7 -0.394 -3.272 -3.272 60 3HG2 ILE 7 1HG2 ILE 7 -1.812 -2.265 -2.265 61 1HD1 ILE 7 2HD1 ILE 7 0.710 -2.404 -2.404 62 2HD1 ILE 7 1HD1 ILE 7 1.904 -3.288 -3.288 63 3HD1 ILE 7 3HD1 ILE 7 0.675 -2.317 -2.317 64 H LYS 8 H LYS 8 -0.765 -5.437 -5.437 65 HA LYS 8 HA LYS 8 -0.229 -8.174 -8.174 66 1HB LYS 8 2HB LYS 8 1.129 -6.525 -6.525 67 2HB LYS 8 1HB LYS 8 -0.067 -6.695 -6.695 68 1HG LYS 8 2HG LYS 8 1.789 -8.203 -8.203 69 2HG LYS 8 1HG LYS 8 0.369 -9.156 -9.156 70 1HD LYS 8 2HD LYS 8 2.005 -8.384 -8.384 71 2HD LYS 8 1HD LYS 8 2.861 -9.406 -9.406 72 1HE LYS 8 2HE LYS 8 0.609 -10.817 -10.817 73 2HE LYS 8 1HE LYS 8 0.438 -10.042 -10.042 74 1HZ LYS 8 3HZ LYS 8 2.950 -11.332 -11.332 75 2HZ LYS 8 2HZ LYS 8 1.769 -12.152 -12.152 76 3HZ LYS 8 1HZ LYS 8 2.565 -10.803 -10.803 77 H GLY 9 H GLY 9 -2.858 -6.567 -6.567 78 1HA GLY 9 2HA GLY 9 -4.880 -8.181 -8.181 79 2HA GLY 9 1HA GLY 9 -3.816 -9.137 -9.137 80 H ARG 10 H ARG 10 -4.295 -5.597 -5.597 81 HA ARG 10 HA ARG 10 -5.551 -5.590 -5.590 82 1HB ARG 10 2HB ARG 10 -3.631 -3.760 -3.760 83 2HB ARG 10 1HB ARG 10 -3.455 -5.462 -5.462 84 1HG ARG 10 2HG ARG 10 -2.148 -5.864 -5.864 85 2HG ARG 10 1HG ARG 10 -2.445 -4.217 -4.217 86 1HD ARG 10 2HD ARG 10 -0.352 -3.938 -3.938 87 2HD ARG 10 1HD ARG 10 -1.396 -3.618 -3.618 88 HE ARG 10 HE ARG 10 -0.782 -6.456 -6.456 89 1HH1 ARG 10 1HH2 ARG 10 0.216 -3.468 -3.468 90 2HH1 ARG 10 2HH2 ARG 10 1.106 -4.282 -4.282 91 1HH2 ARG 10 1HH1 ARG 10 0.382 -7.464 -7.464 92 2HH2 ARG 10 2HH1 ARG 10 1.202 -6.520 -6.520 93 H THR 11 H THR 11 -6.740 -3.771 -3.771 94 HA THR 11 HA THR 11 -7.106 -1.826 -1.826 95 HB THR 11 HB THR 11 -8.415 -1.987 -1.987 96 HG1 THR 11 1HG THR 11 -9.055 -3.354 -3.354 97 1HG2 THR 11 2HG2 THR 11 -8.684 -0.074 -0.074 98 2HG2 THR 11 1HG2 THR 11 -9.892 -1.220 -1.220 99 3HG2 THR 11 3HG2 THR 11 -10.008 -0.567 -0.567 100 H PHE 12 H PHE 12 -5.884 0.089 0.089 101 HA PHE 12 HA PHE 12 -4.332 0.658 0.658 102 1HB PHE 12 2HB PHE 12 -4.375 1.743 1.743 103 2HB PHE 12 1HB PHE 12 -3.251 2.295 2.295 104 HD1 PHE 12 2HD PHE 12 -4.446 -0.794 -0.794 105 HD2 PHE 12 1HD PHE 12 -1.298 1.074 1.074 106 HE1 PHE 12 2HE PHE 12 -2.987 -2.716 -2.716 107 HE2 PHE 12 1HE PHE 12 0.173 -0.871 -0.871 108 1HZ PHE 12 HZ PHE 12 -0.676 -2.767 -2.767 109 H ARG 13 H ARG 13 -4.662 2.435 2.435 110 HA ARG 13 HA ARG 13 -7.210 3.802 3.802 111 1HB ARG 13 2HB ARG 13 -4.605 4.291 4.291 112 2HB ARG 13 1HB ARG 13 -6.140 5.060 5.060 113 1HG ARG 13 2HG ARG 13 -7.135 2.766 2.766 114 2HG ARG 13 1HG ARG 13 -5.518 2.095 2.095 115 1HD ARG 13 2HD ARG 13 -5.406 2.309 2.309 116 2HD ARG 13 1HD ARG 13 -5.059 4.013 4.013 117 HE ARG 13 HE ARG 13 -7.246 4.558 4.558 118 1HH1 ARG 13 1HH2 ARG 13 -7.005 1.124 1.124 119 2HH1 ARG 13 2HH2 ARG 13 -8.600 0.805 0.805 120 1HH2 ARG 13 1HH1 ARG 13 -9.304 4.098 4.098 121 2HH2 ARG 13 2HH1 ARG 13 -9.888 2.468 2.468 122 H ASN 14 H ASN 14 -4.056 4.505 4.505 123 HA ASN 14 HA ASN 14 -5.124 6.815 6.815 124 1HB ASN 14 2HB ASN 14 -3.457 8.375 8.375 125 2HB ASN 14 1HB ASN 14 -4.600 7.767 7.767 126 1HD2 ASN 14 2HD2 ASN 14 -2.035 6.444 6.444 127 2HD2 ASN 14 1HD2 ASN 14 -3.619 7.045 7.045 128 H GLU 15 H GLU 15 -3.383 7.692 7.692 129 HA GLU 15 HA GLU 15 -2.031 5.623 5.623 130 1HB GLU 15 2HB GLU 15 -2.737 8.049 8.049 131 2HB GLU 15 1HB GLU 15 -1.156 8.500 8.500 132 1HG GLU 15 2HG GLU 15 -0.060 6.942 6.942 133 2HG GLU 15 1HG GLU 15 -1.631 6.433 6.433 134 H LYS 16 H LYS 16 -0.852 7.914 7.914 135 HA LYS 16 HA LYS 16 1.902 7.507 7.507 136 1HB LYS 16 2HB LYS 16 0.256 8.908 8.908 137 2HB LYS 16 1HB LYS 16 0.448 7.549 7.549 138 1HG LYS 16 2HG LYS 16 2.752 7.916 7.916 139 2HG LYS 16 1HG LYS 16 2.863 8.852 8.852 140 1HD LYS 16 2HD LYS 16 1.309 10.550 10.550 141 2HD LYS 16 1HD LYS 16 1.690 9.697 9.697 142 1HE LYS 16 2HE LYS 16 4.199 10.014 10.014 143 2HE LYS 16 1HE LYS 16 3.427 11.450 11.450 144 1HZ LYS 16 2HZ LYS 16 2.496 11.966 11.966 145 2HZ LYS 16 1HZ LYS 16 3.278 10.616 10.616 146 3HZ LYS 16 3HZ LYS 16 4.192 11.911 11.911 147 H GLU 17 H GLU 17 -0.485 5.498 5.498 148 HA GLU 17 HA GLU 17 1.450 3.613 3.613 149 1HB GLU 17 2HB GLU 17 -1.460 3.984 3.984 150 2HB GLU 17 1HB GLU 17 -0.997 2.286 2.286 151 1HG GLU 17 2HG GLU 17 0.199 2.383 2.383 152 2HG GLU 17 1HG GLU 17 0.054 4.139 4.139 153 H LEU 18 H LEU 18 -0.671 3.615 3.615 154 HA LEU 18 HA LEU 18 0.091 1.102 1.102 155 1HB LEU 18 2HB LEU 18 -1.716 2.838 2.838 156 2HB LEU 18 1HB LEU 18 -0.426 3.636 3.636 157 HG LEU 18 HG LEU 18 -0.051 1.110 1.110 158 1HD1 LEU 18 2HD1 LEU 18 -2.876 1.315 1.315 159 2HD1 LEU 18 1HD1 LEU 18 -2.555 0.414 0.414 160 3HD1 LEU 18 3HD1 LEU 18 -1.782 -0.067 -0.067 161 1HD2 LEU 18 1HD2 LEU 18 -0.712 3.406 3.406 162 2HD2 LEU 18 3HD2 LEU 18 -0.878 1.876 1.876 163 3HD2 LEU 18 2HD2 LEU 18 -2.290 2.627 2.627 164 H ARG 19 H ARG 19 1.766 4.158 4.158 165 HA ARG 19 HA ARG 19 3.889 3.342 3.342 166 1HB ARG 19 2HB ARG 19 2.916 5.609 5.609 167 2HB ARG 19 1HB ARG 19 3.350 5.863 5.863 168 1HG ARG 19 2HG ARG 19 5.768 5.397 5.397 169 2HG ARG 19 1HG ARG 19 5.207 5.536 5.536 170 1HD ARG 19 2HD ARG 19 4.102 7.790 7.790 171 2HD ARG 19 1HD ARG 19 5.619 7.657 7.657 172 HE ARG 19 HE ARG 19 5.390 8.181 8.181 173 1HH1 ARG 19 1HH2 ARG 19 7.403 6.836 6.836 174 2HH1 ARG 19 2HH2 ARG 19 8.860 7.066 7.066 175 1HH2 ARG 19 1HH1 ARG 19 7.301 8.457 8.457 176 2HH2 ARG 19 2HH1 ARG 19 8.806 7.971 7.971 177 H ASP 20 H ASP 20 3.213 3.522 3.522 178 HA ASP 20 HA ASP 20 6.085 3.317 3.317 179 1HB ASP 20 2HB ASP 20 4.467 4.783 4.783 180 2HB ASP 20 1HB ASP 20 3.557 3.345 3.345 181 H PHE 21 H PHE 21 3.314 1.248 1.248 182 HA PHE 21 HA PHE 21 4.231 -0.958 -0.958 183 1HB PHE 21 2HB PHE 21 1.910 -0.893 -0.893 184 2HB PHE 21 1HB PHE 21 2.163 -0.491 -0.491 185 HD1 PHE 21 1HD PHE 21 3.649 -3.189 -3.189 186 HD2 PHE 21 2HD PHE 21 1.229 -2.202 -2.202 187 HE1 PHE 21 1HE PHE 21 3.581 -5.569 -5.569 188 HE2 PHE 21 2HE PHE 21 1.155 -4.600 -4.600 189 1HZ PHE 21 HZ PHE 21 2.328 -6.291 -6.291 190 H ILE 22 H ILE 22 4.345 -0.128 -0.128 191 HA ILE 22 HA ILE 22 5.682 -2.457 -2.457 192 HB ILE 22 HB ILE 22 4.684 -0.081 -0.081 193 1HG1 ILE 22 2HG1 ILE 22 5.397 -1.188 -1.188 194 2HG1 ILE 22 1HG1 ILE 22 6.087 -2.456 -2.456 195 1HG2 ILE 22 1HG2 ILE 22 7.091 0.822 0.822 196 2HG2 ILE 22 3HG2 ILE 22 7.504 -0.289 -0.289 197 3HG2 ILE 22 2HG2 ILE 22 6.326 0.995 0.995 198 1HD1 ILE 22 2HD1 ILE 22 3.832 -2.650 -2.650 199 2HD1 ILE 22 1HD1 ILE 22 3.194 -1.561 -1.561 200 3HD1 ILE 22 3HD1 ILE 22 3.843 -3.134 -3.134 201 H GLU 23 H GLU 23 6.881 0.518 0.518 202 HA GLU 23 HA GLU 23 9.677 0.171 0.171 203 1HB GLU 23 2HB GLU 23 8.370 2.181 2.181 204 2HB GLU 23 1HB GLU 23 8.313 1.349 1.349 205 1HG GLU 23 2HG GLU 23 10.237 2.632 2.632 206 2HG GLU 23 1HG GLU 23 10.919 1.130 1.130 207 H LYS 24 H LYS 24 7.487 -0.960 -0.960 208 HA LYS 24 HA LYS 24 9.658 -2.563 -2.563 209 1HB LYS 24 2HB LYS 24 6.779 -1.920 -1.920 210 2HB LYS 24 1HB LYS 24 7.857 -2.894 -2.894 211 1HG LYS 24 2HG LYS 24 9.480 -0.858 -0.858 212 2HG LYS 24 1HG LYS 24 8.034 0.038 0.038 213 1HD LYS 24 2HD LYS 24 7.020 -0.233 -0.233 214 2HD LYS 24 1HD LYS 24 7.926 -1.702 -1.702 215 1HE LYS 24 2HE LYS 24 9.937 0.197 0.197 216 2HE LYS 24 1HE LYS 24 8.628 1.093 1.093 217 1HZ LYS 24 3HZ LYS 24 9.537 -1.618 -1.618 218 2HZ LYS 24 2HZ LYS 24 10.023 -0.183 -0.183 219 3HZ LYS 24 1HZ LYS 24 8.391 -0.655 -0.655 220 H PHE 25 H PHE 25 7.964 -3.070 -3.070 221 HA PHE 25 HA PHE 25 6.792 -5.725 -5.725 222 1HB PHE 25 2HB PHE 25 5.511 -4.116 -4.116 223 2HB PHE 25 1HB PHE 25 6.864 -3.863 -3.863 224 HD1 PHE 25 2HD PHE 25 5.664 -7.157 -7.157 225 HD2 PHE 25 1HD PHE 25 5.905 -4.438 -4.438 226 HE1 PHE 25 2HE PHE 25 4.812 -8.934 -8.934 227 HE2 PHE 25 1HE PHE 25 5.056 -6.216 -6.216 228 1HZ PHE 25 HZ PHE 25 4.508 -8.463 -8.463 229 H LYS 26 H LYS 26 9.825 -4.589 -4.589 230 HA LYS 26 HA LYS 26 11.777 -5.632 -5.632 231 1HB LYS 26 2HB LYS 26 10.028 -7.710 -7.710 232 2HB LYS 26 1HB LYS 26 10.738 -8.256 -8.256 233 1HG LYS 26 2HG LYS 26 12.934 -8.105 -8.105 234 2HG LYS 26 1HG LYS 26 12.464 -7.019 -7.019 235 1HD LYS 26 2HD LYS 26 11.463 -9.867 -9.867 236 2HD LYS 26 1HD LYS 26 12.939 -9.433 -9.433 237 1HE LYS 26 2HE LYS 26 11.633 -7.842 -7.842 238 2HE LYS 26 1HE LYS 26 10.152 -8.369 -8.369 239 1HZ LYS 26 2HZ LYS 26 12.054 -10.192 -10.192 240 2HZ LYS 26 1HZ LYS 26 10.600 -9.638 -9.638 241 3HZ LYS 26 3HZ LYS 26 10.566 -10.619 -10.619 242 H GLY 27 H GLY 27 9.815 -4.318 -4.318 243 1HA GLY 27 2HA GLY 27 10.817 -5.200 -5.200 244 2HA GLY 27 1HA GLY 27 9.086 -5.467 -5.467 245 H ARG 28 H ARG 28 11.261 -2.828 -2.828 246 HA ARG 28 HA ARG 28 9.442 -0.706 -0.706 247 1HB ARG 28 2HB ARG 28 11.492 0.687 0.687 248 2HB ARG 28 1HB ARG 28 11.681 -0.601 -0.601 249 1HG ARG 28 2HG ARG 28 12.635 -1.939 -1.939 250 2HG ARG 28 1HG ARG 28 12.947 -0.315 -0.315 251 1HD ARG 28 2HD ARG 28 13.750 -0.867 -0.867 252 2HD ARG 28 1HD ARG 28 14.743 -1.575 -1.575 253 HE ARG 28 HE ARG 28 14.569 1.247 1.247 254 1HH1 ARG 28 1HH2 ARG 28 14.890 -1.022 -1.022 255 2HH1 ARG 28 2HH2 ARG 28 15.716 0.114 0.114 256 1HH2 ARG 28 1HH1 ARG 28 15.638 2.686 2.686 257 2HH2 ARG 28 2HH1 ARG 28 16.136 2.191 2.191 Start of MODEL 37 1 1H GLN 1 1HT GLN 1 -12.279 5.999 5.999 2 2H GLN 1 3HT GLN 1 -12.326 5.705 5.705 3 3H GLN 1 2HT GLN 1 -13.691 6.337 6.337 4 HA GLN 1 HA GLN 1 -12.604 8.414 8.414 5 1HB GLN 1 2HB GLN 1 -12.580 7.144 7.144 6 2HB GLN 1 1HB GLN 1 -11.957 8.786 8.786 7 1HG GLN 1 2HG GLN 1 -14.614 8.056 8.056 8 2HG GLN 1 1HG GLN 1 -14.503 8.441 8.441 9 1HE2 GLN 1 2HE2 GLN 1 -15.020 11.563 11.563 10 2HE2 GLN 1 1HE2 GLN 1 -15.790 10.050 10.050 11 H GLN 2 H GLN 2 -10.435 6.151 6.151 12 HA GLN 2 HA GLN 2 -8.091 7.786 7.786 13 1HB GLN 2 2HB GLN 2 -8.532 5.692 5.692 14 2HB GLN 2 1HB GLN 2 -6.963 6.419 6.419 15 1HG GLN 2 2HG GLN 2 -9.293 8.241 8.241 16 2HG GLN 2 1HG GLN 2 -8.568 7.452 7.452 17 1HE2 GLN 2 2HE2 GLN 2 -6.122 9.982 9.982 18 2HE2 GLN 2 1HE2 GLN 2 -7.296 9.092 9.092 19 H TYR 3 H TYR 3 -7.919 4.327 4.327 20 HA TYR 3 HA TYR 3 -7.406 3.715 3.715 21 1HB TYR 3 2HB TYR 3 -5.566 3.694 3.694 22 2HB TYR 3 1HB TYR 3 -5.475 2.293 2.293 23 HD1 TYR 3 1HD TYR 3 -5.534 6.028 6.028 24 HD2 TYR 3 2HD TYR 3 -4.295 2.406 2.406 25 HE1 TYR 3 1HE TYR 3 -4.324 7.362 7.362 26 HE2 TYR 3 2HE TYR 3 -3.062 3.738 3.738 27 HH TYR 3 HH TYR 3 -3.514 7.078 7.078 28 H THR 4 H THR 4 -9.057 2.271 2.271 29 HA THR 4 HA THR 4 -9.705 0.216 0.216 30 HB THR 4 HB THR 4 -10.805 0.641 0.641 31 HG1 THR 4 1HG THR 4 -11.635 1.788 1.788 32 1HG2 THR 4 2HG2 THR 4 -11.657 -0.856 -0.856 33 2HG2 THR 4 1HG2 THR 4 -12.889 -0.219 -0.219 34 3HG2 THR 4 3HG2 THR 4 -11.693 -1.368 -1.368 35 H ALA 5 H ALA 5 -7.491 0.535 0.535 36 HA ALA 5 HA ALA 5 -7.495 -1.860 -1.860 37 1HB ALA 5 2HB ALA 5 -5.910 0.332 0.332 38 2HB ALA 5 1HB ALA 5 -4.878 -0.869 -0.869 39 3HB ALA 5 3HB ALA 5 -5.427 -1.119 -1.119 40 H LYS 6 H LYS 6 -6.123 -3.795 -3.795 41 HA LYS 6 HA LYS 6 -5.549 -4.470 -4.470 42 1HB LYS 6 2HB LYS 6 -7.122 -6.009 -6.009 43 2HB LYS 6 1HB LYS 6 -6.530 -6.751 -6.751 44 1HG LYS 6 2HG LYS 6 -7.900 -5.399 -5.399 45 2HG LYS 6 1HG LYS 6 -8.171 -4.222 -4.222 46 1HD LYS 6 2HD LYS 6 -10.184 -5.413 -5.413 47 2HD LYS 6 1HD LYS 6 -9.263 -6.242 -6.242 48 1HE LYS 6 2HE LYS 6 -8.637 -8.016 -8.016 49 2HE LYS 6 1HE LYS 6 -9.352 -7.143 -7.143 50 1HZ LYS 6 2HZ LYS 6 -11.479 -7.144 -7.144 51 2HZ LYS 6 1HZ LYS 6 -10.763 -8.197 -8.197 52 3HZ LYS 6 3HZ LYS 6 -10.969 -8.691 -8.691 53 H ILE 7 H ILE 7 -3.397 -3.745 -3.745 54 HA ILE 7 HA ILE 7 -2.130 -5.345 -5.345 55 HB ILE 7 HB ILE 7 -1.224 -3.251 -3.251 56 1HG1 ILE 7 2HG1 ILE 7 0.724 -5.297 -5.297 57 2HG1 ILE 7 1HG1 ILE 7 0.458 -4.975 -4.975 58 1HG2 ILE 7 1HG2 ILE 7 -1.768 -4.125 -4.125 59 2HG2 ILE 7 3HG2 ILE 7 -0.105 -3.546 -3.546 60 3HG2 ILE 7 2HG2 ILE 7 -1.438 -2.498 -2.498 61 1HD1 ILE 7 2HD1 ILE 7 1.138 -2.744 -2.744 62 2HD1 ILE 7 1HD1 ILE 7 2.405 -3.738 -3.738 63 3HD1 ILE 7 3HD1 ILE 7 1.330 -2.794 -2.794 64 H LYS 8 H LYS 8 -0.544 -5.696 -5.696 65 HA LYS 8 HA LYS 8 -0.064 -8.469 -8.469 66 1HB LYS 8 2HB LYS 8 1.045 -6.641 -6.641 67 2HB LYS 8 1HB LYS 8 -0.194 -7.079 -7.079 68 1HG LYS 8 2HG LYS 8 1.542 -9.172 -9.172 69 2HG LYS 8 1HG LYS 8 2.065 -8.322 -8.322 70 1HD LYS 8 2HD LYS 8 -0.480 -9.033 -9.033 71 2HD LYS 8 1HD LYS 8 -0.025 -10.388 -10.388 72 1HE LYS 8 2HE LYS 8 2.148 -10.518 -10.518 73 2HE LYS 8 1HE LYS 8 1.350 -9.437 -9.437 74 1HZ LYS 8 2HZ LYS 8 0.241 -12.004 -12.004 75 2HZ LYS 8 1HZ LYS 8 0.913 -11.765 -11.765 76 3HZ LYS 8 3HZ LYS 8 -0.517 -10.963 -10.963 77 H GLY 9 H GLY 9 -2.824 -6.719 -6.719 78 1HA GLY 9 2HA GLY 9 -4.915 -8.209 -8.209 79 2HA GLY 9 1HA GLY 9 -4.015 -9.212 -9.212 80 H ARG 10 H ARG 10 -4.439 -5.672 -5.672 81 HA ARG 10 HA ARG 10 -5.854 -5.538 -5.538 82 1HB ARG 10 2HB ARG 10 -3.890 -3.764 -3.764 83 2HB ARG 10 1HB ARG 10 -3.853 -5.446 -5.446 84 1HG ARG 10 2HG ARG 10 -2.513 -5.918 -5.918 85 2HG ARG 10 1HG ARG 10 -2.369 -4.168 -4.168 86 1HD ARG 10 2HD ARG 10 -0.449 -4.610 -4.610 87 2HD ARG 10 1HD ARG 10 -1.604 -4.374 -4.374 88 HE ARG 10 HE ARG 10 -1.560 -7.115 -7.115 89 1HH1 ARG 10 1HH2 ARG 10 -0.108 -4.860 -4.860 90 2HH1 ARG 10 2HH2 ARG 10 0.441 -6.111 -6.111 91 1HH2 ARG 10 1HH1 ARG 10 -0.830 -8.703 -8.703 92 2HH2 ARG 10 2HH1 ARG 10 0.039 -8.263 -8.263 93 H THR 11 H THR 11 -7.043 -3.681 -3.681 94 HA THR 11 HA THR 11 -7.087 -1.805 -1.805 95 HB THR 11 HB THR 11 -9.177 -2.655 -2.655 96 HG1 THR 11 1HG THR 11 -9.920 -0.784 -0.784 97 1HG2 THR 11 3HG2 THR 11 -7.786 -2.294 -2.294 98 2HG2 THR 11 2HG2 THR 11 -9.067 -1.085 -1.085 99 3HG2 THR 11 1HG2 THR 11 -9.467 -2.789 -2.789 100 H PHE 12 H PHE 12 -5.884 0.096 0.096 101 HA PHE 12 HA PHE 12 -4.418 0.692 0.692 102 1HB PHE 12 2HB PHE 12 -4.293 1.665 1.665 103 2HB PHE 12 1HB PHE 12 -3.231 2.267 2.267 104 HD1 PHE 12 1HD PHE 12 -4.404 -0.927 -0.927 105 HD2 PHE 12 2HD PHE 12 -1.296 1.082 1.082 106 HE1 PHE 12 1HE PHE 12 -2.954 -2.893 -2.893 107 HE2 PHE 12 2HE PHE 12 0.162 -0.901 -0.901 108 1HZ PHE 12 HZ PHE 12 -0.667 -2.893 -2.893 109 H ARG 13 H ARG 13 -4.968 2.297 2.297 110 HA ARG 13 HA ARG 13 -7.367 3.840 3.840 111 1HB ARG 13 2HB ARG 13 -6.506 4.936 4.936 112 2HB ARG 13 1HB ARG 13 -6.338 3.184 3.184 113 1HG ARG 13 2HG ARG 13 -3.957 3.840 3.840 114 2HG ARG 13 1HG ARG 13 -4.244 5.279 5.279 115 1HD ARG 13 2HD ARG 13 -4.776 3.633 3.633 116 2HD ARG 13 1HD ARG 13 -3.971 2.416 2.416 117 HE ARG 13 HE ARG 13 -1.926 3.481 3.481 118 1HH1 ARG 13 1HH2 ARG 13 -4.565 5.718 5.718 119 2HH1 ARG 13 2HH2 ARG 13 -3.521 6.971 6.971 120 1HH2 ARG 13 1HH1 ARG 13 -0.613 5.131 5.131 121 2HH2 ARG 13 2HH1 ARG 13 -1.308 6.645 6.645 122 H ASN 14 H ASN 14 -4.229 4.372 4.372 123 HA ASN 14 HA ASN 14 -5.020 6.778 6.778 124 1HB ASN 14 2HB ASN 14 -3.239 8.212 8.212 125 2HB ASN 14 1HB ASN 14 -4.850 8.020 8.020 126 1HD2 ASN 14 2HD2 ASN 14 -2.281 5.429 5.429 127 2HD2 ASN 14 1HD2 ASN 14 -2.558 5.304 5.304 128 H GLU 15 H GLU 15 -3.202 7.747 7.747 129 HA GLU 15 HA GLU 15 -1.638 5.859 5.859 130 1HB GLU 15 2HB GLU 15 -2.248 8.506 8.506 131 2HB GLU 15 1HB GLU 15 -0.539 8.586 8.586 132 1HG GLU 15 2HG GLU 15 -0.104 6.918 6.918 133 2HG GLU 15 1HG GLU 15 -1.789 7.123 7.123 134 H LYS 16 H LYS 16 -0.688 7.952 7.952 135 HA LYS 16 HA LYS 16 2.041 7.509 7.509 136 1HB LYS 16 2HB LYS 16 0.590 8.943 8.943 137 2HB LYS 16 1HB LYS 16 0.036 7.489 7.489 138 1HG LYS 16 2HG LYS 16 1.999 7.227 7.227 139 2HG LYS 16 1HG LYS 16 2.978 7.802 7.802 140 1HD LYS 16 2HD LYS 16 1.207 9.810 9.810 141 2HD LYS 16 1HD LYS 16 2.594 9.259 9.259 142 1HE LYS 16 2HE LYS 16 4.116 9.851 9.851 143 2HE LYS 16 1HE LYS 16 2.735 10.366 10.366 144 1HZ LYS 16 1HZ LYS 16 2.117 11.912 11.912 145 2HZ LYS 16 3HZ LYS 16 3.508 11.473 11.473 146 3HZ LYS 16 2HZ LYS 16 3.654 12.264 12.264 147 H GLU 17 H GLU 17 -0.500 5.360 5.360 148 HA GLU 17 HA GLU 17 1.371 3.394 3.394 149 1HB GLU 17 2HB GLU 17 -1.272 3.912 3.912 150 2HB GLU 17 1HB GLU 17 -1.376 2.605 2.605 151 1HG GLU 17 2HG GLU 17 0.559 1.920 1.920 152 2HG GLU 17 1HG GLU 17 -0.964 2.380 2.380 153 H LEU 18 H LEU 18 -0.511 3.692 3.692 154 HA LEU 18 HA LEU 18 0.328 1.236 1.236 155 1HB LEU 18 2HB LEU 18 -1.392 3.213 3.213 156 2HB LEU 18 1HB LEU 18 -0.037 3.734 3.734 157 HG LEU 18 HG LEU 18 -0.018 1.157 1.157 158 1HD1 LEU 18 2HD1 LEU 18 -2.663 1.643 1.643 159 2HD1 LEU 18 1HD1 LEU 18 -2.663 0.728 0.728 160 3HD1 LEU 18 3HD1 LEU 18 -1.730 0.150 0.150 161 1HD2 LEU 18 3HD2 LEU 18 -1.290 3.569 3.569 162 2HD2 LEU 18 2HD2 LEU 18 -0.374 2.323 2.323 163 3HD2 LEU 18 1HD2 LEU 18 -2.096 2.100 2.100 164 H ARG 19 H ARG 19 1.963 4.255 4.255 165 HA ARG 19 HA ARG 19 4.185 3.627 3.627 166 1HB ARG 19 2HB ARG 19 3.204 5.881 5.881 167 2HB ARG 19 1HB ARG 19 3.493 6.006 6.006 168 1HG ARG 19 2HG ARG 19 5.282 7.191 7.191 169 2HG ARG 19 1HG ARG 19 5.964 5.668 5.668 170 1HD ARG 19 2HD ARG 19 6.337 4.901 4.901 171 2HD ARG 19 1HD ARG 19 4.814 5.580 5.580 172 HE ARG 19 HE ARG 19 5.995 7.534 7.534 173 1HH1 ARG 19 1HH2 ARG 19 7.771 5.754 5.754 174 2HH1 ARG 19 2HH2 ARG 19 9.112 6.842 6.842 175 1HH2 ARG 19 1HH1 ARG 19 7.754 8.916 8.916 176 2HH2 ARG 19 2HH1 ARG 19 9.108 8.612 8.612 177 H ASP 20 H ASP 20 3.336 3.508 3.508 178 HA ASP 20 HA ASP 20 6.201 3.211 3.211 179 1HB ASP 20 2HB ASP 20 3.618 3.935 3.935 180 2HB ASP 20 1HB ASP 20 4.751 3.048 3.048 181 H PHE 21 H PHE 21 3.346 1.299 1.299 182 HA PHE 21 HA PHE 21 4.214 -0.994 -0.994 183 1HB PHE 21 2HB PHE 21 1.856 -0.645 -0.645 184 2HB PHE 21 1HB PHE 21 2.072 -0.459 -0.459 185 HD1 PHE 21 1HD PHE 21 3.050 -2.974 -2.974 186 HD2 PHE 21 2HD PHE 21 1.352 -2.263 -2.263 187 HE1 PHE 21 1HE PHE 21 2.800 -5.412 -5.412 188 HE2 PHE 21 2HE PHE 21 1.113 -4.703 -4.703 189 1HZ PHE 21 HZ PHE 21 1.825 -6.284 -6.284 190 H ILE 22 H ILE 22 4.067 -0.104 -0.104 191 HA ILE 22 HA ILE 22 5.249 -2.501 -2.501 192 HB ILE 22 HB ILE 22 5.262 0.309 0.309 193 1HG1 ILE 22 2HG1 ILE 22 3.390 -2.027 -2.027 194 2HG1 ILE 22 1HG1 ILE 22 3.008 -0.630 -0.630 195 1HG2 ILE 22 2HG2 ILE 22 6.921 -1.302 -1.302 196 2HG2 ILE 22 1HG2 ILE 22 5.553 -2.322 -2.322 197 3HG2 ILE 22 3HG2 ILE 22 5.700 -0.701 -0.701 198 1HD1 ILE 22 2HD1 ILE 22 3.426 0.833 0.833 199 2HD1 ILE 22 1HD1 ILE 22 3.581 -0.635 -0.635 200 3HD1 ILE 22 3HD1 ILE 22 2.048 -0.254 -0.254 201 H GLU 23 H GLU 23 6.608 0.449 0.449 202 HA GLU 23 HA GLU 23 9.332 0.084 0.084 203 1HB GLU 23 2HB GLU 23 7.825 1.564 1.564 204 2HB GLU 23 1HB GLU 23 9.579 1.444 1.444 205 1HG GLU 23 2HG GLU 23 9.751 2.283 2.283 206 2HG GLU 23 1HG GLU 23 8.019 2.604 2.604 207 H LYS 24 H LYS 24 7.459 -0.943 -0.943 208 HA LYS 24 HA LYS 24 9.703 -2.522 -2.522 209 1HB LYS 24 2HB LYS 24 7.995 -1.112 -1.112 210 2HB LYS 24 1HB LYS 24 6.807 -2.354 -2.354 211 1HG LYS 24 2HG LYS 24 7.556 -3.133 -3.133 212 2HG LYS 24 1HG LYS 24 8.670 -3.973 -3.973 213 1HD LYS 24 2HD LYS 24 10.436 -2.487 -2.487 214 2HD LYS 24 1HD LYS 24 9.349 -1.246 -1.246 215 1HE LYS 24 2HE LYS 24 9.282 -3.843 -3.843 216 2HE LYS 24 1HE LYS 24 10.767 -2.887 -2.887 217 1HZ LYS 24 3HZ LYS 24 8.021 -1.791 -1.791 218 2HZ LYS 24 2HZ LYS 24 9.009 -2.250 -2.250 219 3HZ LYS 24 1HZ LYS 24 9.477 -0.970 -0.970 220 H PHE 25 H PHE 25 7.729 -3.031 -3.031 221 HA PHE 25 HA PHE 25 6.917 -5.830 -5.830 222 1HB PHE 25 2HB PHE 25 5.314 -4.278 -4.278 223 2HB PHE 25 1HB PHE 25 6.462 -3.798 -3.798 224 HD1 PHE 25 2HD PHE 25 5.792 -7.295 -7.295 225 HD2 PHE 25 1HD PHE 25 5.242 -4.274 -4.274 226 HE1 PHE 25 2HE PHE 25 4.886 -9.010 -9.010 227 HE2 PHE 25 1HE PHE 25 4.334 -5.993 -5.993 228 1HZ PHE 25 HZ PHE 25 4.154 -8.359 -8.359 229 H LYS 26 H LYS 26 9.717 -4.407 -4.407 230 HA LYS 26 HA LYS 26 11.616 -5.194 -5.194 231 1HB LYS 26 2HB LYS 26 10.512 -7.386 -7.386 232 2HB LYS 26 1HB LYS 26 10.226 -7.776 -7.776 233 1HG LYS 26 2HG LYS 26 12.475 -7.958 -7.958 234 2HG LYS 26 1HG LYS 26 12.943 -6.793 -6.793 235 1HD LYS 26 2HD LYS 26 11.969 -8.679 -8.679 236 2HD LYS 26 1HD LYS 26 12.399 -9.718 -9.718 237 1HE LYS 26 2HE LYS 26 14.708 -8.852 -8.852 238 2HE LYS 26 1HE LYS 26 14.285 -7.782 -7.782 239 1HZ LYS 26 1HZ LYS 26 13.497 -9.796 -9.796 240 2HZ LYS 26 3HZ LYS 26 14.161 -10.749 -10.749 241 3HZ LYS 26 2HZ LYS 26 15.173 -9.780 -9.780 242 H GLY 27 H GLY 27 9.235 -3.931 -3.931 243 1HA GLY 27 2HA GLY 27 9.785 -4.826 -4.826 244 2HA GLY 27 1HA GLY 27 8.153 -4.411 -4.411 245 H ARG 28 H ARG 28 8.829 -2.164 -2.164 246 HA ARG 28 HA ARG 28 9.085 0.161 0.161 247 1HB ARG 28 2HB ARG 28 11.354 -1.092 -1.092 248 2HB ARG 28 1HB ARG 28 11.158 0.658 0.658 249 1HG ARG 28 2HG ARG 28 11.003 0.583 0.583 250 2HG ARG 28 1HG ARG 28 11.631 -1.060 -1.060 251 1HD ARG 28 2HD ARG 28 13.671 -0.306 -0.306 252 2HD ARG 28 1HD ARG 28 13.014 1.321 1.321 253 HE ARG 28 HE ARG 28 12.740 0.970 0.970 254 1HH1 ARG 28 1HH2 ARG 28 15.429 0.674 0.674 255 2HH1 ARG 28 2HH2 ARG 28 16.596 1.102 1.102 256 1HH2 ARG 28 1HH1 ARG 28 14.285 1.518 1.518 257 2HH2 ARG 28 2HH1 ARG 28 15.958 1.575 1.575 Start of MODEL 38 1 1H GLN 1 3HT GLN 1 -14.907 3.818 3.818 2 2H GLN 1 2HT GLN 1 -15.279 2.369 2.369 3 3H GLN 1 1HT GLN 1 -14.264 3.516 3.516 4 HA GLN 1 HA GLN 1 -12.938 1.690 1.690 5 1HB GLN 1 2HB GLN 1 -14.515 2.454 2.454 6 2HB GLN 1 1HB GLN 1 -13.062 1.456 1.456 7 1HG GLN 1 2HG GLN 1 -14.201 -0.015 -0.015 8 2HG GLN 1 1HG GLN 1 -15.683 0.837 0.837 9 1HE2 GLN 1 2HE2 GLN 1 -16.152 -1.004 -1.004 10 2HE2 GLN 1 1HE2 GLN 1 -16.781 0.116 0.116 11 H GLN 2 H GLN 2 -11.248 3.080 3.080 12 HA GLN 2 HA GLN 2 -10.659 5.622 5.622 13 1HB GLN 2 2HB GLN 2 -9.057 3.587 3.587 14 2HB GLN 2 1HB GLN 2 -8.406 5.161 5.161 15 1HG GLN 2 2HG GLN 2 -9.374 6.009 6.009 16 2HG GLN 2 1HG GLN 2 -10.937 5.725 5.725 17 1HE2 GLN 2 2HE2 GLN 2 -10.628 3.865 3.865 18 2HE2 GLN 2 1HE2 GLN 2 -10.281 5.473 5.473 19 H TYR 3 H TYR 3 -8.345 2.911 2.911 20 HA TYR 3 HA TYR 3 -7.975 3.569 3.569 21 1HB TYR 3 2HB TYR 3 -6.142 2.748 2.748 22 2HB TYR 3 1HB TYR 3 -5.677 2.449 2.449 23 HD1 TYR 3 2HD TYR 3 -7.253 5.175 5.175 24 HD2 TYR 3 1HD TYR 3 -4.431 4.124 4.124 25 HE1 TYR 3 2HE TYR 3 -6.671 7.567 7.567 26 HE2 TYR 3 1HE TYR 3 -3.840 6.518 6.518 27 HH TYR 3 HH TYR 3 -4.762 8.908 8.908 28 H THR 4 H THR 4 -9.043 2.096 2.096 29 HA THR 4 HA THR 4 -9.577 -0.619 -0.619 30 HB THR 4 HB THR 4 -9.785 0.479 0.479 31 HG1 THR 4 1HG THR 4 -11.630 0.840 0.840 32 1HG2 THR 4 1HG2 THR 4 -11.260 -1.581 -1.581 33 2HG2 THR 4 3HG2 THR 4 -11.935 -0.915 -0.915 34 3HG2 THR 4 2HG2 THR 4 -10.416 -1.810 -1.810 35 H ALA 5 H ALA 5 -6.793 0.775 0.775 36 HA ALA 5 HA ALA 5 -5.889 -1.163 -1.163 37 1HB ALA 5 2HB ALA 5 -5.040 1.229 1.229 38 2HB ALA 5 1HB ALA 5 -4.015 0.260 0.260 39 3HB ALA 5 3HB ALA 5 -3.913 0.061 0.061 40 H LYS 6 H LYS 6 -6.660 -3.153 -3.153 41 HA LYS 6 HA LYS 6 -5.312 -3.948 -3.948 42 1HB LYS 6 2HB LYS 6 -6.444 -6.113 -6.113 43 2HB LYS 6 1HB LYS 6 -7.547 -4.748 -4.748 44 1HG LYS 6 2HG LYS 6 -6.437 -4.973 -4.973 45 2HG LYS 6 1HG LYS 6 -6.634 -6.648 -6.648 46 1HD LYS 6 2HD LYS 6 -8.987 -6.289 -6.289 47 2HD LYS 6 1HD LYS 6 -8.827 -4.561 -4.561 48 1HE LYS 6 2HE LYS 6 -8.105 -5.142 -5.142 49 2HE LYS 6 1HE LYS 6 -8.560 -6.821 -6.821 50 1HZ LYS 6 2HZ LYS 6 -10.338 -4.465 -4.465 51 2HZ LYS 6 1HZ LYS 6 -10.416 -5.547 -5.547 52 3HZ LYS 6 3HZ LYS 6 -10.758 -6.091 -6.091 53 H ILE 7 H ILE 7 -3.120 -3.361 -3.361 54 HA ILE 7 HA ILE 7 -1.833 -4.691 -4.691 55 HB ILE 7 HB ILE 7 -0.816 -2.876 -2.876 56 1HG1 ILE 7 2HG1 ILE 7 0.868 -5.249 -5.249 57 2HG1 ILE 7 1HG1 ILE 7 0.780 -4.609 -4.609 58 1HG2 ILE 7 2HG2 ILE 7 -1.709 -4.138 -4.138 59 2HG2 ILE 7 1HG2 ILE 7 0.014 -3.803 -3.803 60 3HG2 ILE 7 3HG2 ILE 7 -1.110 -2.497 -2.497 61 1HD1 ILE 7 1HD1 ILE 7 1.310 -2.619 -2.619 62 2HD1 ILE 7 3HD1 ILE 7 2.604 -3.779 -3.779 63 3HD1 ILE 7 2HD1 ILE 7 2.008 -2.756 -2.756 64 H LYS 8 H LYS 8 -0.560 -5.815 -5.815 65 HA LYS 8 HA LYS 8 -0.413 -8.530 -8.530 66 1HB LYS 8 2HB LYS 8 0.954 -7.000 -7.000 67 2HB LYS 8 1HB LYS 8 -0.073 -7.886 -7.886 68 1HG LYS 8 2HG LYS 8 1.285 -9.440 -9.440 69 2HG LYS 8 1HG LYS 8 2.276 -8.868 -8.868 70 1HD LYS 8 2HD LYS 8 -0.290 -10.446 -10.446 71 2HD LYS 8 1HD LYS 8 1.326 -11.146 -11.146 72 1HE LYS 8 2HE LYS 8 1.592 -9.077 -9.077 73 2HE LYS 8 1HE LYS 8 -0.108 -9.522 -9.522 74 1HZ LYS 8 3HZ LYS 8 0.579 -11.850 -11.850 75 2HZ LYS 8 2HZ LYS 8 2.207 -11.389 -11.389 76 3HZ LYS 8 1HZ LYS 8 1.316 -10.913 -10.913 77 H GLY 9 H GLY 9 -2.728 -6.672 -6.672 78 1HA GLY 9 2HA GLY 9 -4.999 -7.969 -7.969 79 2HA GLY 9 1HA GLY 9 -4.119 -9.100 -9.100 80 H ARG 10 H ARG 10 -4.132 -5.539 -5.539 81 HA ARG 10 HA ARG 10 -5.182 -5.421 -5.421 82 1HB ARG 10 2HB ARG 10 -2.621 -5.582 -5.582 83 2HB ARG 10 1HB ARG 10 -2.690 -3.982 -3.982 84 1HG ARG 10 2HG ARG 10 -2.919 -2.981 -2.981 85 2HG ARG 10 1HG ARG 10 -4.270 -4.030 -4.030 86 1HD ARG 10 2HD ARG 10 -2.233 -5.792 -5.792 87 2HD ARG 10 1HD ARG 10 -1.385 -4.280 -4.280 88 HE ARG 10 HE ARG 10 -3.952 -4.312 -4.312 89 1HH1 ARG 10 1HH2 ARG 10 -0.765 -5.740 -5.740 90 2HH1 ARG 10 2HH2 ARG 10 -0.879 -6.005 -6.005 91 1HH2 ARG 10 1HH1 ARG 10 -4.055 -4.671 -4.671 92 2HH2 ARG 10 2HH1 ARG 10 -2.721 -5.407 -5.407 93 H THR 11 H THR 11 -6.628 -3.733 -3.733 94 HA THR 11 HA THR 11 -6.837 -1.759 -1.759 95 HB THR 11 HB THR 11 -8.774 -1.100 -1.100 96 HG1 THR 11 1HG THR 11 -9.254 -2.639 -2.639 97 1HG2 THR 11 3HG2 THR 11 -8.598 -3.285 -3.285 98 2HG2 THR 11 2HG2 THR 11 -10.068 -3.158 -3.158 99 3HG2 THR 11 1HG2 THR 11 -9.551 -1.802 -1.802 100 H PHE 12 H PHE 12 -6.024 0.331 0.331 101 HA PHE 12 HA PHE 12 -4.706 0.904 0.904 102 1HB PHE 12 2HB PHE 12 -4.389 1.987 1.987 103 2HB PHE 12 1HB PHE 12 -3.441 2.536 2.536 104 HD1 PHE 12 1HD PHE 12 -4.231 -0.392 -0.392 105 HD2 PHE 12 2HD PHE 12 -1.694 1.182 1.182 106 HE1 PHE 12 1HE PHE 12 -2.692 -2.310 -2.310 107 HE2 PHE 12 2HE PHE 12 -0.171 -0.753 -0.753 108 1HZ PHE 12 HZ PHE 12 -0.668 -2.494 -2.494 109 H ARG 13 H ARG 13 -4.892 3.034 3.034 110 HA ARG 13 HA ARG 13 -7.570 4.229 4.229 111 1HB ARG 13 2HB ARG 13 -6.354 3.727 3.727 112 2HB ARG 13 1HB ARG 13 -5.234 5.026 5.026 113 1HG ARG 13 2HG ARG 13 -8.182 5.575 5.575 114 2HG ARG 13 1HG ARG 13 -7.351 5.531 5.531 115 1HD ARG 13 2HD ARG 13 -5.637 7.071 7.071 116 2HD ARG 13 1HD ARG 13 -7.240 7.580 7.580 117 HE ARG 13 HE ARG 13 -7.664 8.473 8.473 118 1HH1 ARG 13 1HH2 ARG 13 -4.947 6.274 6.274 119 2HH1 ARG 13 2HH2 ARG 13 -4.582 6.662 6.662 120 1HH2 ARG 13 1HH1 ARG 13 -7.151 8.949 8.949 121 2HH2 ARG 13 2HH1 ARG 13 -5.813 8.160 8.160 122 H ASN 14 H ASN 14 -4.208 4.992 4.992 123 HA ASN 14 HA ASN 14 -5.108 7.344 7.344 124 1HB ASN 14 2HB ASN 14 -3.259 8.656 8.656 125 2HB ASN 14 1HB ASN 14 -4.381 8.104 8.104 126 1HD2 ASN 14 2HD2 ASN 14 -1.947 6.180 6.180 127 2HD2 ASN 14 1HD2 ASN 14 -3.541 6.764 6.764 128 H GLU 15 H GLU 15 -3.215 8.079 8.079 129 HA GLU 15 HA GLU 15 -2.183 5.813 5.813 130 1HB GLU 15 2HB GLU 15 -2.817 8.032 8.032 131 2HB GLU 15 1HB GLU 15 -1.454 8.753 8.753 132 1HG GLU 15 2HG GLU 15 -0.042 6.935 6.935 133 2HG GLU 15 1HG GLU 15 -1.427 6.847 6.847 134 H LYS 16 H LYS 16 -0.781 8.125 8.125 135 HA LYS 16 HA LYS 16 1.953 7.609 7.609 136 1HB LYS 16 2HB LYS 16 0.581 9.186 9.186 137 2HB LYS 16 1HB LYS 16 0.577 7.836 7.836 138 1HG LYS 16 2HG LYS 16 3.195 8.561 8.561 139 2HG LYS 16 1HG LYS 16 2.535 9.674 9.674 140 1HD LYS 16 2HD LYS 16 2.105 7.461 7.461 141 2HD LYS 16 1HD LYS 16 3.376 6.815 6.815 142 1HE LYS 16 2HE LYS 16 4.019 9.469 9.469 143 2HE LYS 16 1HE LYS 16 3.844 8.195 8.195 144 1HZ LYS 16 2HZ LYS 16 5.265 6.768 6.768 145 2HZ LYS 16 1HZ LYS 16 5.502 8.054 8.054 146 3HZ LYS 16 3HZ LYS 16 6.082 8.171 8.171 147 H GLU 17 H GLU 17 -0.438 5.738 5.738 148 HA GLU 17 HA GLU 17 1.492 3.792 3.792 149 1HB GLU 17 2HB GLU 17 -1.035 4.486 4.486 150 2HB GLU 17 1HB GLU 17 -1.394 3.107 3.107 151 1HG GLU 17 2HG GLU 17 0.330 1.804 1.804 152 2HG GLU 17 1HG GLU 17 0.291 3.143 3.143 153 H LEU 18 H LEU 18 -0.838 3.890 3.890 154 HA LEU 18 HA LEU 18 -0.332 1.300 1.300 155 1HB LEU 18 2HB LEU 18 -2.179 2.798 2.798 156 2HB LEU 18 1HB LEU 18 -1.021 3.953 3.953 157 HG LEU 18 HG LEU 18 -0.292 2.310 2.310 158 1HD1 LEU 18 1HD1 LEU 18 -2.225 0.526 0.526 159 2HD1 LEU 18 3HD1 LEU 18 -1.788 0.207 0.207 160 3HD1 LEU 18 2HD1 LEU 18 -0.544 0.200 0.200 161 1HD2 LEU 18 1HD2 LEU 18 -2.446 3.786 3.786 162 2HD2 LEU 18 3HD2 LEU 18 -2.145 2.529 2.529 163 3HD2 LEU 18 2HD2 LEU 18 -3.294 2.243 2.243 164 H ARG 19 H ARG 19 1.522 4.267 4.267 165 HA ARG 19 HA ARG 19 3.428 3.323 3.323 166 1HB ARG 19 2HB ARG 19 2.934 5.805 5.805 167 2HB ARG 19 1HB ARG 19 4.490 5.578 5.578 168 1HG ARG 19 2HG ARG 19 2.002 5.120 5.120 169 2HG ARG 19 1HG ARG 19 2.479 6.782 6.782 170 1HD ARG 19 2HD ARG 19 4.035 6.677 6.677 171 2HD ARG 19 1HD ARG 19 4.823 5.317 5.317 172 HE ARG 19 HE ARG 19 3.689 3.841 3.841 173 1HH1 ARG 19 1HH2 ARG 19 2.194 7.001 7.001 174 2HH1 ARG 19 2HH2 ARG 19 1.133 6.575 6.575 175 1HH2 ARG 19 1HH1 ARG 19 2.299 3.332 3.332 176 2HH2 ARG 19 2HH1 ARG 19 1.190 4.521 4.521 177 H ASP 20 H ASP 20 3.087 3.629 3.629 178 HA ASP 20 HA ASP 20 5.919 2.931 2.931 179 1HB ASP 20 2HB ASP 20 4.553 4.537 4.537 180 2HB ASP 20 1HB ASP 20 3.557 3.174 3.174 181 H PHE 21 H PHE 21 3.409 1.122 1.122 182 HA PHE 21 HA PHE 21 3.662 -1.180 -1.180 183 1HB PHE 21 2HB PHE 21 1.506 -0.491 -0.491 184 2HB PHE 21 1HB PHE 21 2.206 -0.748 -0.748 185 HD1 PHE 21 2HD PHE 21 1.141 -2.405 -2.405 186 HD2 PHE 21 1HD PHE 21 2.541 -2.950 -2.950 187 HE1 PHE 21 2HE PHE 21 0.621 -4.820 -4.820 188 HE2 PHE 21 1HE PHE 21 2.021 -5.370 -5.370 189 1HZ PHE 21 HZ PHE 21 1.057 -6.308 -6.308 190 H ILE 22 H ILE 22 4.312 -0.410 -0.410 191 HA ILE 22 HA ILE 22 5.696 -2.849 -2.849 192 HB ILE 22 HB ILE 22 5.920 -0.116 -0.116 193 1HG1 ILE 22 2HG1 ILE 22 4.207 -2.502 -2.502 194 2HG1 ILE 22 1HG1 ILE 22 3.610 -1.073 -1.073 195 1HG2 ILE 22 3HG2 ILE 22 7.617 -2.176 -2.176 196 2HG2 ILE 22 2HG2 ILE 22 6.330 -2.600 -2.600 197 3HG2 ILE 22 1HG2 ILE 22 7.140 -1.041 -1.041 198 1HD1 ILE 22 1HD1 ILE 22 4.703 0.212 0.212 199 2HD1 ILE 22 3HD1 ILE 22 4.538 -1.346 -1.346 200 3HD1 ILE 22 2HD1 ILE 22 3.111 -0.527 -0.527 201 H GLU 23 H GLU 23 6.653 0.160 0.160 202 HA GLU 23 HA GLU 23 9.492 -0.091 -0.091 203 1HB GLU 23 2HB GLU 23 7.560 1.216 1.216 204 2HB GLU 23 1HB GLU 23 9.301 1.306 1.306 205 1HG GLU 23 2HG GLU 23 8.356 1.952 1.952 206 2HG GLU 23 1HG GLU 23 7.974 3.126 3.126 207 H LYS 24 H LYS 24 7.104 -1.283 -1.283 208 HA LYS 24 HA LYS 24 9.125 -2.760 -2.760 209 1HB LYS 24 2HB LYS 24 6.274 -1.951 -1.951 210 2HB LYS 24 1HB LYS 24 6.704 -3.450 -3.450 211 1HG LYS 24 2HG LYS 24 8.662 -1.335 -1.335 212 2HG LYS 24 1HG LYS 24 7.040 -0.872 -0.872 213 1HD LYS 24 2HD LYS 24 6.846 -2.948 -2.948 214 2HD LYS 24 1HD LYS 24 8.453 -3.441 -3.441 215 1HE LYS 24 2HE LYS 24 8.984 -2.454 -2.454 216 2HE LYS 24 1HE LYS 24 9.107 -1.035 -1.035 217 1HZ LYS 24 2HZ LYS 24 6.583 -1.890 -1.890 218 2HZ LYS 24 1HZ LYS 24 7.625 -0.723 -0.723 219 3HZ LYS 24 3HZ LYS 24 6.875 -0.436 -0.436 220 H PHE 25 H PHE 25 7.644 -3.324 -3.324 221 HA PHE 25 HA PHE 25 6.854 -6.139 -6.139 222 1HB PHE 25 2HB PHE 25 5.547 -4.650 -4.650 223 2HB PHE 25 1HB PHE 25 6.977 -4.167 -4.167 224 HD1 PHE 25 1HD PHE 25 6.102 -7.658 -7.658 225 HD2 PHE 25 2HD PHE 25 6.329 -4.706 -4.706 226 HE1 PHE 25 1HE PHE 25 5.680 -9.423 -9.423 227 HE2 PHE 25 2HE PHE 25 5.913 -6.478 -6.478 228 1HZ PHE 25 HZ PHE 25 5.588 -8.833 -8.833 229 H LYS 26 H LYS 26 9.809 -4.626 -4.626 230 HA LYS 26 HA LYS 26 11.952 -5.405 -5.405 231 1HB LYS 26 2HB LYS 26 10.815 -7.489 -7.489 232 2HB LYS 26 1HB LYS 26 10.712 -8.109 -8.109 233 1HG LYS 26 2HG LYS 26 12.983 -8.366 -8.366 234 2HG LYS 26 1HG LYS 26 13.334 -6.976 -6.976 235 1HD LYS 26 2HD LYS 26 12.009 -9.283 -9.283 236 2HD LYS 26 1HD LYS 26 13.682 -9.529 -9.529 237 1HE LYS 26 2HE LYS 26 14.111 -7.206 -7.206 238 2HE LYS 26 1HE LYS 26 12.588 -7.543 -7.543 239 1HZ LYS 26 1HZ LYS 26 14.883 -9.422 -9.422 240 2HZ LYS 26 3HZ LYS 26 14.521 -8.474 -8.474 241 3HZ LYS 26 2HZ LYS 26 13.439 -9.683 -9.683 242 H GLY 27 H GLY 27 10.093 -4.313 -4.313 243 1HA GLY 27 2HA GLY 27 11.469 -4.944 -4.944 244 2HA GLY 27 1HA GLY 27 9.854 -5.654 -5.654 245 H ARG 28 H ARG 28 11.377 -2.546 -2.546 246 HA ARG 28 HA ARG 28 9.153 -0.859 -0.859 247 1HB ARG 28 2HB ARG 28 12.068 -0.504 -0.504 248 2HB ARG 28 1HB ARG 28 10.942 0.854 0.854 249 1HG ARG 28 2HG ARG 28 10.508 0.610 0.610 250 2HG ARG 28 1HG ARG 28 11.263 -0.983 -0.983 251 1HD ARG 28 2HD ARG 28 13.436 0.209 0.209 252 2HD ARG 28 1HD ARG 28 12.607 1.712 1.712 253 HE ARG 28 HE ARG 28 12.393 -0.371 -0.371 254 1HH1 ARG 28 1HH2 ARG 28 14.346 2.261 2.261 255 2HH1 ARG 28 2HH2 ARG 28 15.099 2.545 2.545 256 1HH2 ARG 28 1HH1 ARG 28 13.392 0.032 0.032 257 2HH2 ARG 28 2HH1 ARG 28 14.566 1.299 1.299 Start of MODEL 39 1 1H GLN 1 2HT GLN 1 -8.493 9.280 9.280 2 2H GLN 1 1HT GLN 1 -7.671 10.362 10.362 3 3H GLN 1 3HT GLN 1 -7.036 8.815 8.815 4 HA GLN 1 HA GLN 1 -8.027 8.756 8.756 5 1HB GLN 1 2HB GLN 1 -10.378 9.551 9.551 6 2HB GLN 1 1HB GLN 1 -9.308 10.826 10.826 7 1HG GLN 1 2HG GLN 1 -10.066 10.501 10.501 8 2HG GLN 1 1HG GLN 1 -11.012 9.089 9.089 9 1HE2 GLN 1 2HE2 GLN 1 -12.367 12.749 12.749 10 2HE2 GLN 1 1HE2 GLN 1 -10.694 12.478 12.478 11 H GLN 2 H GLN 2 -9.127 6.857 6.857 12 HA GLN 2 HA GLN 2 -10.050 4.718 4.718 13 1HB GLN 2 2HB GLN 2 -11.881 6.318 6.318 14 2HB GLN 2 1HB GLN 2 -11.382 5.692 5.692 15 1HG GLN 2 2HG GLN 2 -11.796 3.384 3.384 16 2HG GLN 2 1HG GLN 2 -12.336 4.028 4.028 17 1HE2 GLN 2 2HE2 GLN 2 -15.573 3.887 3.887 18 2HE2 GLN 2 1HE2 GLN 2 -14.518 3.132 3.132 19 H TYR 3 H TYR 3 -8.146 3.631 3.631 20 HA TYR 3 HA TYR 3 -7.399 3.312 3.312 21 1HB TYR 3 2HB TYR 3 -5.910 2.812 2.812 22 2HB TYR 3 1HB TYR 3 -5.221 2.584 2.584 23 HD1 TYR 3 1HD TYR 3 -6.902 5.114 5.114 24 HD2 TYR 3 2HD TYR 3 -4.244 4.414 4.414 25 HE1 TYR 3 1HE TYR 3 -6.451 7.533 7.533 26 HE2 TYR 3 2HE TYR 3 -3.777 6.840 6.840 27 HH TYR 3 HH TYR 3 -4.770 8.947 8.947 28 H THR 4 H THR 4 -9.632 1.960 1.960 29 HA THR 4 HA THR 4 -9.524 -0.557 -0.557 30 HB THR 4 HB THR 4 -11.001 -0.002 -0.002 31 HG1 THR 4 1HG THR 4 -12.169 1.450 1.450 32 1HG2 THR 4 1HG2 THR 4 -11.069 -2.180 -2.180 33 2HG2 THR 4 3HG2 THR 4 -12.242 -1.185 -1.185 34 3HG2 THR 4 2HG2 THR 4 -12.498 -1.580 -1.580 35 H ALA 5 H ALA 5 -8.132 0.362 0.362 36 HA ALA 5 HA ALA 5 -7.921 -2.059 -2.059 37 1HB ALA 5 2HB ALA 5 -7.163 0.372 0.372 38 2HB ALA 5 1HB ALA 5 -5.647 -0.094 -0.094 39 3HB ALA 5 3HB ALA 5 -6.208 -0.955 -0.955 40 H LYS 6 H LYS 6 -7.566 -3.829 -3.829 41 HA LYS 6 HA LYS 6 -5.352 -3.888 -3.888 42 1HB LYS 6 2HB LYS 6 -6.043 -6.283 -6.283 43 2HB LYS 6 1HB LYS 6 -7.411 -5.178 -5.178 44 1HG LYS 6 2HG LYS 6 -7.142 -5.713 -5.713 45 2HG LYS 6 1HG LYS 6 -6.906 -7.269 -7.269 46 1HD LYS 6 2HD LYS 6 -9.190 -5.475 -5.475 47 2HD LYS 6 1HD LYS 6 -9.335 -6.544 -6.544 48 1HE LYS 6 2HE LYS 6 -10.019 -8.082 -8.082 49 2HE LYS 6 1HE LYS 6 -8.284 -8.249 -8.249 50 1HZ LYS 6 3HZ LYS 6 -10.011 -6.190 -6.190 51 2HZ LYS 6 2HZ LYS 6 -9.659 -7.684 -7.684 52 3HZ LYS 6 1HZ LYS 6 -8.411 -6.579 -6.579 53 H ILE 7 H ILE 7 -3.554 -3.306 -3.306 54 HA ILE 7 HA ILE 7 -2.758 -4.669 -4.669 55 HB ILE 7 HB ILE 7 -1.775 -2.601 -2.601 56 1HG1 ILE 7 2HG1 ILE 7 0.430 -4.634 -4.634 57 2HG1 ILE 7 1HG1 ILE 7 -0.275 -4.208 -4.208 58 1HG2 ILE 7 2HG2 ILE 7 -1.765 -3.645 -3.645 59 2HG2 ILE 7 1HG2 ILE 7 -0.086 -3.284 -3.284 60 3HG2 ILE 7 3HG2 ILE 7 -1.312 -2.022 -2.022 61 1HD1 ILE 7 2HD1 ILE 7 0.630 -1.975 -1.975 62 2HD1 ILE 7 1HD1 ILE 7 1.874 -2.940 -2.940 63 3HD1 ILE 7 3HD1 ILE 7 0.656 -2.102 -2.102 64 H LYS 8 H LYS 8 -0.441 -5.247 -5.247 65 HA LYS 8 HA LYS 8 -0.228 -8.014 -8.014 66 1HB LYS 8 2HB LYS 8 0.858 -6.282 -6.282 67 2HB LYS 8 1HB LYS 8 1.257 -7.991 -7.991 68 1HG LYS 8 2HG LYS 8 1.562 -6.294 -6.294 69 2HG LYS 8 1HG LYS 8 2.778 -6.154 -6.154 70 1HD LYS 8 2HD LYS 8 3.225 -8.542 -8.542 71 2HD LYS 8 1HD LYS 8 1.910 -8.780 -8.780 72 1HE LYS 8 2HE LYS 8 3.914 -6.753 -6.753 73 2HE LYS 8 1HE LYS 8 4.504 -8.428 -8.428 74 1HZ LYS 8 1HZ LYS 8 2.422 -9.059 -9.059 75 2HZ LYS 8 3HZ LYS 8 2.108 -7.409 -7.409 76 3HZ LYS 8 2HZ LYS 8 3.492 -8.114 -8.114 77 H GLY 9 H GLY 9 -2.194 -6.242 -6.242 78 1HA GLY 9 2HA GLY 9 -4.199 -7.745 -7.745 79 2HA GLY 9 1HA GLY 9 -2.944 -8.742 -8.742 80 H ARG 10 H ARG 10 -3.760 -5.250 -5.250 81 HA ARG 10 HA ARG 10 -4.017 -5.113 -5.113 82 1HB ARG 10 2HB ARG 10 -1.495 -5.252 -5.252 83 2HB ARG 10 1HB ARG 10 -1.744 -3.546 -3.546 84 1HG ARG 10 2HG ARG 10 -1.640 -2.952 -2.952 85 2HG ARG 10 1HG ARG 10 -2.785 -4.207 -4.207 86 1HD ARG 10 2HD ARG 10 0.182 -4.636 -4.636 87 2HD ARG 10 1HD ARG 10 -0.594 -4.583 -4.583 88 HE ARG 10 HE ARG 10 -1.899 -6.478 -6.478 89 1HH1 ARG 10 1HH2 ARG 10 0.806 -6.038 -6.038 90 2HH1 ARG 10 2HH2 ARG 10 0.937 -7.728 -7.728 91 1HH2 ARG 10 1HH1 ARG 10 -1.692 -8.653 -8.653 92 2HH2 ARG 10 2HH1 ARG 10 -0.461 -9.195 -9.195 93 H THR 11 H THR 11 -6.086 -4.057 -4.057 94 HA THR 11 HA THR 11 -6.235 -1.751 -1.751 95 HB THR 11 HB THR 11 -7.778 -2.442 -2.442 96 HG1 THR 11 1HG THR 11 -9.226 -3.352 -3.352 97 1HG2 THR 11 2HG2 THR 11 -8.099 -0.361 -0.361 98 2HG2 THR 11 1HG2 THR 11 -9.565 -1.206 -1.206 99 3HG2 THR 11 3HG2 THR 11 -8.601 -0.344 -0.344 100 H PHE 12 H PHE 12 -5.779 0.436 0.436 101 HA PHE 12 HA PHE 12 -4.284 0.979 0.979 102 1HB PHE 12 2HB PHE 12 -4.169 2.428 2.428 103 2HB PHE 12 1HB PHE 12 -3.015 2.532 2.532 104 HD1 PHE 12 1HD PHE 12 -4.306 0.399 0.399 105 HD2 PHE 12 2HD PHE 12 -1.448 0.736 0.736 106 HE1 PHE 12 1HE PHE 12 -3.036 -1.514 -1.514 107 HE2 PHE 12 2HE PHE 12 -0.212 -1.176 -1.176 108 1HZ PHE 12 HZ PHE 12 -0.989 -2.310 -2.310 109 H ARG 13 H ARG 13 -4.794 2.752 2.752 110 HA ARG 13 HA ARG 13 -7.419 3.988 3.988 111 1HB ARG 13 2HB ARG 13 -5.002 4.395 4.395 112 2HB ARG 13 1HB ARG 13 -6.501 5.300 5.300 113 1HG ARG 13 2HG ARG 13 -7.603 3.519 3.519 114 2HG ARG 13 1HG ARG 13 -6.874 2.381 2.381 115 1HD ARG 13 2HD ARG 13 -4.935 3.493 3.493 116 2HD ARG 13 1HD ARG 13 -6.228 2.544 2.544 117 HE ARG 13 HE ARG 13 -5.143 1.288 1.288 118 1HH1 ARG 13 1HH2 ARG 13 -4.776 1.665 1.665 119 2HH1 ARG 13 2HH2 ARG 13 -3.937 0.163 0.163 120 1HH2 ARG 13 1HH1 ARG 13 -4.052 -0.647 -0.647 121 2HH2 ARG 13 2HH1 ARG 13 -3.530 -1.133 -1.133 122 H ASN 14 H ASN 14 -4.117 4.809 4.809 123 HA ASN 14 HA ASN 14 -5.076 7.223 7.223 124 1HB ASN 14 2HB ASN 14 -3.218 8.524 8.524 125 2HB ASN 14 1HB ASN 14 -4.379 7.959 7.959 126 1HD2 ASN 14 2HD2 ASN 14 -1.974 6.079 6.079 127 2HD2 ASN 14 1HD2 ASN 14 -3.537 6.742 6.742 128 H GLU 15 H GLU 15 -3.174 8.084 8.084 129 HA GLU 15 HA GLU 15 -2.122 5.952 5.952 130 1HB GLU 15 2HB GLU 15 -2.687 8.249 8.249 131 2HB GLU 15 1HB GLU 15 -1.352 8.876 8.876 132 1HG GLU 15 2HG GLU 15 0.065 7.119 7.119 133 2HG GLU 15 1HG GLU 15 -1.263 7.256 7.256 134 H LYS 16 H LYS 16 -0.692 8.024 8.024 135 HA LYS 16 HA LYS 16 2.024 7.435 7.435 136 1HB LYS 16 2HB LYS 16 0.788 8.977 8.977 137 2HB LYS 16 1HB LYS 16 0.532 7.558 7.558 138 1HG LYS 16 2HG LYS 16 3.317 7.802 7.802 139 2HG LYS 16 1HG LYS 16 2.776 9.210 9.210 140 1HD LYS 16 2HD LYS 16 2.199 7.905 7.905 141 2HD LYS 16 1HD LYS 16 2.247 6.401 6.401 142 1HE LYS 16 2HE LYS 16 4.342 6.216 6.216 143 2HE LYS 16 1HE LYS 16 4.802 7.325 7.325 144 1HZ LYS 16 1HZ LYS 16 3.730 8.260 8.260 145 2HZ LYS 16 3HZ LYS 16 5.391 8.090 8.090 146 3HZ LYS 16 2HZ LYS 16 4.475 9.187 9.187 147 H GLU 17 H GLU 17 -0.434 5.478 5.478 148 HA GLU 17 HA GLU 17 1.451 3.427 3.427 149 1HB GLU 17 2HB GLU 17 -1.423 3.992 3.992 150 2HB GLU 17 1HB GLU 17 -1.108 2.283 2.283 151 1HG GLU 17 2HG GLU 17 -1.223 2.644 2.644 152 2HG GLU 17 1HG GLU 17 0.439 2.257 2.257 153 H LEU 18 H LEU 18 -0.791 3.811 3.811 154 HA LEU 18 HA LEU 18 -0.297 1.320 1.320 155 1HB LEU 18 2HB LEU 18 -2.121 2.830 2.830 156 2HB LEU 18 1HB LEU 18 -0.981 4.110 4.110 157 HG LEU 18 HG LEU 18 -0.078 2.695 2.695 158 1HD1 LEU 18 2HD1 LEU 18 -0.732 0.512 0.512 159 2HD1 LEU 18 1HD1 LEU 18 -2.404 0.860 0.860 160 3HD1 LEU 18 3HD1 LEU 18 -1.191 0.638 0.638 161 1HD2 LEU 18 3HD2 LEU 18 -2.247 4.255 4.255 162 2HD2 LEU 18 2HD2 LEU 18 -1.729 3.333 3.333 163 3HD2 LEU 18 1HD2 LEU 18 -3.029 2.722 2.722 164 H ARG 19 H ARG 19 1.655 4.189 4.189 165 HA ARG 19 HA ARG 19 3.566 3.351 3.351 166 1HB ARG 19 2HB ARG 19 3.206 5.837 5.837 167 2HB ARG 19 1HB ARG 19 4.501 5.638 5.638 168 1HG ARG 19 2HG ARG 19 1.684 5.136 5.136 169 2HG ARG 19 1HG ARG 19 2.208 6.806 6.806 170 1HD ARG 19 2HD ARG 19 4.246 5.308 5.308 171 2HD ARG 19 1HD ARG 19 2.680 5.170 5.170 172 HE ARG 19 HE ARG 19 2.792 7.844 7.844 173 1HH1 ARG 19 1HH2 ARG 19 4.958 5.685 5.685 174 2HH1 ARG 19 2HH2 ARG 19 5.621 6.952 6.952 175 1HH2 ARG 19 1HH1 ARG 19 3.677 9.451 9.451 176 2HH2 ARG 19 2HH1 ARG 19 4.905 9.061 9.061 177 H ASP 20 H ASP 20 3.159 3.449 3.449 178 HA ASP 20 HA ASP 20 6.073 2.898 2.898 179 1HB ASP 20 2HB ASP 20 4.629 4.685 4.685 180 2HB ASP 20 1HB ASP 20 3.997 3.315 3.315 181 H PHE 21 H PHE 21 3.418 1.063 1.063 182 HA PHE 21 HA PHE 21 3.816 -1.007 -1.007 183 1HB PHE 21 2HB PHE 21 1.561 -0.685 -0.685 184 2HB PHE 21 1HB PHE 21 1.985 -0.482 -0.482 185 HD1 PHE 21 1HD PHE 21 2.909 -3.145 -3.145 186 HD2 PHE 21 2HD PHE 21 0.909 -2.152 -2.152 187 HE1 PHE 21 1HE PHE 21 2.535 -5.541 -5.541 188 HE2 PHE 21 2HE PHE 21 0.515 -4.567 -4.567 189 1HZ PHE 21 HZ PHE 21 1.330 -6.268 -6.268 190 H ILE 22 H ILE 22 4.047 -0.755 -0.755 191 HA ILE 22 HA ILE 22 5.372 -3.240 -3.240 192 HB ILE 22 HB ILE 22 5.490 -0.661 -0.661 193 1HG1 ILE 22 2HG1 ILE 22 3.192 -1.494 -1.494 194 2HG1 ILE 22 1HG1 ILE 22 3.680 -1.682 -1.682 195 1HG2 ILE 22 3HG2 ILE 22 6.472 -3.429 -3.429 196 2HG2 ILE 22 2HG2 ILE 22 5.795 -2.509 -2.509 197 3HG2 ILE 22 1HG2 ILE 22 7.182 -1.879 -1.879 198 1HD1 ILE 22 3HD1 ILE 22 4.368 -4.066 -4.066 199 2HD1 ILE 22 2HD1 ILE 22 3.538 -3.825 -3.825 200 3HD1 ILE 22 1HD1 ILE 22 2.633 -3.745 -3.745 201 H GLU 23 H GLU 23 6.541 -0.019 -0.019 202 HA GLU 23 HA GLU 23 9.343 -0.454 -0.454 203 1HB GLU 23 2HB GLU 23 7.606 1.392 1.392 204 2HB GLU 23 1HB GLU 23 9.354 1.419 1.419 205 1HG GLU 23 2HG GLU 23 9.558 1.660 1.660 206 2HG GLU 23 1HG GLU 23 7.820 1.960 1.960 207 H LYS 24 H LYS 24 7.213 -0.799 -0.799 208 HA LYS 24 HA LYS 24 9.363 -2.025 -2.025 209 1HB LYS 24 2HB LYS 24 7.742 -0.389 -0.389 210 2HB LYS 24 1HB LYS 24 6.415 -1.473 -1.473 211 1HG LYS 24 2HG LYS 24 6.902 -2.951 -2.951 212 2HG LYS 24 1HG LYS 24 8.630 -2.596 -2.596 213 1HD LYS 24 2HD LYS 24 6.758 -0.422 -0.422 214 2HD LYS 24 1HD LYS 24 7.112 -1.718 -1.718 215 1HE LYS 24 2HE LYS 24 9.611 -1.271 -1.271 216 2HE LYS 24 1HE LYS 24 9.011 0.283 0.283 217 1HZ LYS 24 2HZ LYS 24 7.818 0.550 0.550 218 2HZ LYS 24 1HZ LYS 24 8.607 -0.836 -0.836 219 3HZ LYS 24 3HZ LYS 24 9.508 0.541 0.541 220 H PHE 25 H PHE 25 7.702 -3.228 -3.228 221 HA PHE 25 HA PHE 25 6.741 -5.747 -5.747 222 1HB PHE 25 2HB PHE 25 5.227 -4.633 -4.633 223 2HB PHE 25 1HB PHE 25 6.505 -4.282 -4.282 224 HD1 PHE 25 2HD PHE 25 5.884 -7.564 -7.564 225 HD2 PHE 25 1HD PHE 25 5.605 -5.218 -5.218 226 HE1 PHE 25 2HE PHE 25 5.319 -9.602 -9.602 227 HE2 PHE 25 1HE PHE 25 5.034 -7.271 -7.271 228 1HZ PHE 25 HZ PHE 25 4.891 -9.464 -9.464 229 H LYS 26 H LYS 26 8.291 -5.152 -5.152 230 HA LYS 26 HA LYS 26 10.815 -6.382 -6.382 231 1HB LYS 26 2HB LYS 26 8.546 -8.167 -8.167 232 2HB LYS 26 1HB LYS 26 9.631 -8.471 -8.471 233 1HG LYS 26 2HG LYS 26 10.572 -8.292 -8.292 234 2HG LYS 26 1HG LYS 26 10.153 -9.811 -9.811 235 1HD LYS 26 2HD LYS 26 12.050 -7.995 -7.995 236 2HD LYS 26 1HD LYS 26 12.656 -8.870 -8.870 237 1HE LYS 26 2HE LYS 26 12.512 -10.915 -10.915 238 2HE LYS 26 1HE LYS 26 11.065 -10.455 -10.455 239 1HZ LYS 26 1HZ LYS 26 13.778 -9.338 -9.338 240 2HZ LYS 26 3HZ LYS 26 13.087 -10.579 -10.579 241 3HZ LYS 26 2HZ LYS 26 12.382 -9.034 -9.034 242 H GLY 27 H GLY 27 8.175 -5.942 -5.942 243 1HA GLY 27 2HA GLY 27 9.703 -6.083 -6.083 244 2HA GLY 27 1HA GLY 27 8.135 -5.293 -5.293 245 H ARG 28 H ARG 28 8.617 -3.278 -3.278 246 HA ARG 28 HA ARG 28 9.416 -1.055 -1.055 247 1HB ARG 28 2HB ARG 28 11.803 -2.812 -2.812 248 2HB ARG 28 1HB ARG 28 12.007 -1.062 -1.062 249 1HG ARG 28 2HG ARG 28 11.395 -0.952 -0.952 250 2HG ARG 28 1HG ARG 28 10.447 -2.438 -2.438 251 1HD ARG 28 2HD ARG 28 12.359 -3.814 -3.814 252 2HD ARG 28 1HD ARG 28 13.445 -2.507 -2.507 253 HE ARG 28 HE ARG 28 12.330 -1.495 -1.495 254 1HH1 ARG 28 1HH2 ARG 28 13.913 -4.521 -4.521 255 2HH1 ARG 28 2HH2 ARG 28 14.515 -4.722 -4.722 256 1HH2 ARG 28 1HH1 ARG 28 13.131 -1.797 -1.797 257 2HH2 ARG 28 2HH1 ARG 28 14.079 -3.200 -3.200 Start of MODEL 40 1 1H GLN 1 1HT GLN 1 -12.944 2.326 2.326 2 2H GLN 1 3HT GLN 1 -13.023 2.214 2.214 3 3H GLN 1 2HT GLN 1 -14.364 1.770 1.770 4 HA GLN 1 HA GLN 1 -14.852 3.981 3.981 5 1HB GLN 1 2HB GLN 1 -15.204 3.084 3.084 6 2HB GLN 1 1HB GLN 1 -13.852 4.124 4.124 7 1HG GLN 1 2HG GLN 1 -16.135 5.254 5.254 8 2HG GLN 1 1HG GLN 1 -16.296 5.067 5.067 9 1HE2 GLN 1 2HE2 GLN 1 -14.200 8.171 8.171 10 2HE2 GLN 1 1HE2 GLN 1 -15.200 7.200 7.200 11 H GLN 2 H GLN 2 -11.639 3.645 3.645 12 HA GLN 2 HA GLN 2 -10.925 6.400 6.400 13 1HB GLN 2 2HB GLN 2 -9.742 4.470 4.470 14 2HB GLN 2 1HB GLN 2 -8.994 6.008 6.008 15 1HG GLN 2 2HG GLN 2 -10.759 7.266 7.266 16 2HG GLN 2 1HG GLN 2 -11.873 5.898 5.898 17 1HE2 GLN 2 2HE2 GLN 2 -9.905 6.564 6.564 18 2HE2 GLN 2 1HE2 GLN 2 -10.190 7.723 7.723 19 H TYR 3 H TYR 3 -8.746 3.617 3.617 20 HA TYR 3 HA TYR 3 -7.883 3.917 3.917 21 1HB TYR 3 2HB TYR 3 -6.481 3.487 3.487 22 2HB TYR 3 1HB TYR 3 -5.743 2.854 2.854 23 HD1 TYR 3 2HD TYR 3 -7.538 5.934 5.934 24 HD2 TYR 3 1HD TYR 3 -4.269 4.266 4.266 25 HE1 TYR 3 2HE TYR 3 -6.808 8.217 8.217 26 HE2 TYR 3 1HE TYR 3 -3.521 6.553 6.553 27 HH TYR 3 HH TYR 3 -4.633 9.325 9.325 28 H THR 4 H THR 4 -8.738 2.287 2.287 29 HA THR 4 HA THR 4 -9.382 -0.330 -0.330 30 HB THR 4 HB THR 4 -9.248 0.637 0.637 31 HG1 THR 4 1HG THR 4 -10.870 1.834 1.834 32 1HG2 THR 4 3HG2 THR 4 -10.382 -1.754 -1.754 33 2HG2 THR 4 2HG2 THR 4 -11.292 -1.077 -1.077 34 3HG2 THR 4 1HG2 THR 4 -9.635 -1.628 -1.628 35 H ALA 5 H ALA 5 -6.453 0.988 0.988 36 HA ALA 5 HA ALA 5 -5.095 -0.747 -0.747 37 1HB ALA 5 3HB ALA 5 -4.486 1.312 1.312 38 2HB ALA 5 2HB ALA 5 -3.678 -0.029 -0.029 39 3HB ALA 5 1HB ALA 5 -3.277 0.361 0.361 40 H LYS 6 H LYS 6 -5.790 -2.954 -2.954 41 HA LYS 6 HA LYS 6 -5.341 -4.307 -4.307 42 1HB LYS 6 2HB LYS 6 -6.738 -4.845 -4.845 43 2HB LYS 6 1HB LYS 6 -6.210 -6.242 -6.242 44 1HG LYS 6 2HG LYS 6 -7.464 -5.497 -5.497 45 2HG LYS 6 1HG LYS 6 -7.870 -3.977 -3.977 46 1HD LYS 6 2HD LYS 6 -9.783 -5.070 -5.070 47 2HD LYS 6 1HD LYS 6 -8.772 -5.780 -5.780 48 1HE LYS 6 2HE LYS 6 -8.683 -7.122 -7.122 49 2HE LYS 6 1HE LYS 6 -10.180 -7.305 -7.305 50 1HZ LYS 6 1HZ LYS 6 -8.785 -7.852 -7.852 51 2HZ LYS 6 3HZ LYS 6 -7.416 -7.844 -7.844 52 3HZ LYS 6 2HZ LYS 6 -8.643 -8.991 -8.991 53 H ILE 7 H ILE 7 -2.944 -3.612 -3.612 54 HA ILE 7 HA ILE 7 -1.324 -4.731 -4.731 55 HB ILE 7 HB ILE 7 -0.845 -4.237 -4.237 56 1HG1 ILE 7 2HG1 ILE 7 0.392 -2.261 -2.261 57 2HG1 ILE 7 1HG1 ILE 7 -1.142 -2.550 -2.550 58 1HG2 ILE 7 3HG2 ILE 7 0.907 -5.719 -5.719 59 2HG2 ILE 7 2HG2 ILE 7 1.277 -4.334 -4.334 60 3HG2 ILE 7 1HG2 ILE 7 1.504 -4.226 -4.226 61 1HD1 ILE 7 2HD1 ILE 7 -1.820 -2.513 -2.513 62 2HD1 ILE 7 1HD1 ILE 7 -0.629 -1.224 -1.224 63 3HD1 ILE 7 3HD1 ILE 7 -2.085 -1.214 -1.214 64 H LYS 8 H LYS 8 -0.762 -6.229 -6.229 65 HA LYS 8 HA LYS 8 -0.526 -8.844 -8.844 66 1HB LYS 8 2HB LYS 8 -0.063 -7.618 -7.618 67 2HB LYS 8 1HB LYS 8 -0.070 -9.372 -9.372 68 1HG LYS 8 2HG LYS 8 1.616 -7.581 -7.581 69 2HG LYS 8 1HG LYS 8 2.209 -8.249 -8.249 70 1HD LYS 8 2HD LYS 8 0.931 -10.147 -10.147 71 2HD LYS 8 1HD LYS 8 2.530 -9.534 -9.534 72 1HE LYS 8 2HE LYS 8 3.386 -10.265 -10.265 73 2HE LYS 8 1HE LYS 8 1.784 -10.926 -10.926 74 1HZ LYS 8 3HZ LYS 8 3.387 -11.655 -11.655 75 2HZ LYS 8 2HZ LYS 8 3.276 -12.600 -12.600 76 3HZ LYS 8 1HZ LYS 8 1.897 -12.324 -12.324 77 H GLY 9 H GLY 9 -2.835 -7.070 -7.070 78 1HA GLY 9 2HA GLY 9 -5.158 -8.348 -8.348 79 2HA GLY 9 1HA GLY 9 -4.436 -9.433 -9.433 80 H ARG 10 H ARG 10 -4.377 -5.881 -5.881 81 HA ARG 10 HA ARG 10 -5.989 -5.549 -5.549 82 1HB ARG 10 2HB ARG 10 -3.980 -4.179 -4.179 83 2HB ARG 10 1HB ARG 10 -3.955 -5.937 -5.937 84 1HG ARG 10 2HG ARG 10 -2.501 -6.090 -6.090 85 2HG ARG 10 1HG ARG 10 -2.556 -4.336 -4.336 86 1HD ARG 10 2HD ARG 10 -0.720 -4.266 -4.266 87 2HD ARG 10 1HD ARG 10 -1.780 -4.753 -4.753 88 HE ARG 10 HE ARG 10 -1.191 -7.115 -7.115 89 1HH1 ARG 10 1HH2 ARG 10 0.593 -4.658 -4.658 90 2HH1 ARG 10 2HH2 ARG 10 1.846 -5.755 -5.755 91 1HH2 ARG 10 1HH1 ARG 10 0.451 -8.498 -8.498 92 2HH2 ARG 10 2HH1 ARG 10 1.770 -7.906 -7.906 93 H THR 11 H THR 11 -7.281 -3.848 -3.848 94 HA THR 11 HA THR 11 -6.405 -1.792 -1.792 95 HB THR 11 HB THR 11 -8.694 -0.850 -0.850 96 HG1 THR 11 1HG THR 11 -8.659 -2.278 -2.278 97 1HG2 THR 11 2HG2 THR 11 -8.108 -2.232 -2.232 98 2HG2 THR 11 1HG2 THR 11 -9.019 -3.492 -3.492 99 3HG2 THR 11 3HG2 THR 11 -9.784 -1.947 -1.947 100 H PHE 12 H PHE 12 -5.703 0.301 0.301 101 HA PHE 12 HA PHE 12 -4.967 0.529 0.529 102 1HB PHE 12 2HB PHE 12 -4.036 1.634 1.634 103 2HB PHE 12 1HB PHE 12 -3.583 2.450 2.450 104 HD1 PHE 12 1HD PHE 12 -3.538 -0.912 -0.912 105 HD2 PHE 12 2HD PHE 12 -1.889 1.603 1.603 106 HE1 PHE 12 1HE PHE 12 -1.712 -2.562 -2.562 107 HE2 PHE 12 2HE PHE 12 -0.115 -0.064 -0.064 108 1HZ PHE 12 HZ PHE 12 -0.038 -2.142 -2.142 109 H ARG 13 H ARG 13 -4.776 3.134 3.134 110 HA ARG 13 HA ARG 13 -7.576 4.151 4.151 111 1HB ARG 13 2HB ARG 13 -5.307 4.600 4.600 112 2HB ARG 13 1HB ARG 13 -6.795 5.546 5.546 113 1HG ARG 13 2HG ARG 13 -8.091 3.746 3.746 114 2HG ARG 13 1HG ARG 13 -7.012 2.562 2.562 115 1HD ARG 13 2HD ARG 13 -5.340 3.629 3.629 116 2HD ARG 13 1HD ARG 13 -6.899 3.776 3.776 117 HE ARG 13 HE ARG 13 -6.822 1.205 1.205 118 1HH1 ARG 13 1HH2 ARG 13 -5.175 2.986 2.986 119 2HH1 ARG 13 2HH2 ARG 13 -4.807 1.558 1.558 120 1HH2 ARG 13 1HH1 ARG 13 -6.321 -0.612 -0.612 121 2HH2 ARG 13 2HH1 ARG 13 -5.446 -0.457 -0.457 122 H ASN 14 H ASN 14 -4.161 5.117 5.117 123 HA ASN 14 HA ASN 14 -5.013 7.377 7.377 124 1HB ASN 14 2HB ASN 14 -3.281 8.751 8.751 125 2HB ASN 14 1HB ASN 14 -4.442 8.159 8.159 126 1HD2 ASN 14 2HD2 ASN 14 -2.052 6.239 6.239 127 2HD2 ASN 14 1HD2 ASN 14 -3.685 6.680 6.680 128 H GLU 15 H GLU 15 -3.141 8.106 8.106 129 HA GLU 15 HA GLU 15 -1.975 5.884 5.884 130 1HB GLU 15 2HB GLU 15 -2.572 8.205 8.205 131 2HB GLU 15 1HB GLU 15 -1.108 8.780 8.780 132 1HG GLU 15 2HG GLU 15 0.279 7.338 7.338 133 2HG GLU 15 1HG GLU 15 -1.143 6.563 6.563 134 H LYS 16 H LYS 16 -0.666 8.175 8.175 135 HA LYS 16 HA LYS 16 2.067 7.573 7.573 136 1HB LYS 16 2HB LYS 16 0.539 9.186 9.186 137 2HB LYS 16 1HB LYS 16 0.719 7.902 7.902 138 1HG LYS 16 2HG LYS 16 3.281 8.097 8.097 139 2HG LYS 16 1HG LYS 16 2.775 9.744 9.744 140 1HD LYS 16 2HD LYS 16 1.883 8.669 8.669 141 2HD LYS 16 1HD LYS 16 3.610 8.991 8.991 142 1HE LYS 16 2HE LYS 16 2.861 11.092 11.092 143 2HE LYS 16 1HE LYS 16 2.708 11.275 11.275 144 1HZ LYS 16 2HZ LYS 16 0.433 10.455 10.455 145 2HZ LYS 16 1HZ LYS 16 0.574 10.330 10.330 146 3HZ LYS 16 3HZ LYS 16 0.632 11.852 11.852 147 H GLU 17 H GLU 17 -0.414 5.932 5.932 148 HA GLU 17 HA GLU 17 1.409 3.927 3.927 149 1HB GLU 17 2HB GLU 17 -0.965 4.753 4.753 150 2HB GLU 17 1HB GLU 17 -1.565 3.551 3.551 151 1HG GLU 17 2HG GLU 17 -0.080 1.855 1.855 152 2HG GLU 17 1HG GLU 17 0.226 3.074 3.074 153 H LEU 18 H LEU 18 -0.787 4.116 4.116 154 HA LEU 18 HA LEU 18 -0.489 1.425 1.425 155 1HB LEU 18 2HB LEU 18 -2.230 2.778 2.778 156 2HB LEU 18 1HB LEU 18 -1.147 4.135 4.135 157 HG LEU 18 HG LEU 18 -0.048 2.913 2.913 158 1HD1 LEU 18 1HD1 LEU 18 -1.859 0.712 0.712 159 2HD1 LEU 18 3HD1 LEU 18 -1.368 0.771 0.771 160 3HD1 LEU 18 2HD1 LEU 18 -0.150 0.639 0.639 161 1HD2 LEU 18 2HD2 LEU 18 -2.254 4.237 4.237 162 2HD2 LEU 18 1HD2 LEU 18 -1.781 3.155 3.155 163 3HD2 LEU 18 3HD2 LEU 18 -3.022 2.657 2.657 164 H ARG 19 H ARG 19 1.525 4.298 4.298 165 HA ARG 19 HA ARG 19 3.425 3.129 3.129 166 1HB ARG 19 2HB ARG 19 3.202 5.733 5.733 167 2HB ARG 19 1HB ARG 19 4.530 5.375 5.375 168 1HG ARG 19 2HG ARG 19 1.796 4.920 4.920 169 2HG ARG 19 1HG ARG 19 2.243 6.602 6.602 170 1HD ARG 19 2HD ARG 19 4.515 5.575 5.575 171 2HD ARG 19 1HD ARG 19 3.191 4.767 4.767 172 HE ARG 19 HE ARG 19 2.437 7.480 7.480 173 1HH1 ARG 19 1HH2 ARG 19 4.905 5.619 5.619 174 2HH1 ARG 19 2HH2 ARG 19 5.076 6.779 6.779 175 1HH2 ARG 19 1HH1 ARG 19 2.693 8.951 8.951 176 2HH2 ARG 19 2HH1 ARG 19 3.840 8.645 8.645 177 H ASP 20 H ASP 20 2.993 3.402 3.402 178 HA ASP 20 HA ASP 20 5.865 2.965 2.965 179 1HB ASP 20 2HB ASP 20 3.899 4.317 4.317 180 2HB ASP 20 1HB ASP 20 3.764 2.775 2.775 181 H PHE 21 H PHE 21 3.131 0.957 0.957 182 HA PHE 21 HA PHE 21 4.034 -1.276 -1.276 183 1HB PHE 21 2HB PHE 21 1.669 -1.137 -1.137 184 2HB PHE 21 1HB PHE 21 1.885 -0.826 -0.826 185 HD1 PHE 21 1HD PHE 21 3.730 -3.438 -3.438 186 HD2 PHE 21 2HD PHE 21 0.514 -2.613 -2.613 187 HE1 PHE 21 1HE PHE 21 3.560 -5.842 -5.842 188 HE2 PHE 21 2HE PHE 21 0.352 -5.044 -5.044 189 1HZ PHE 21 HZ PHE 21 1.866 -6.656 -6.656 190 H ILE 22 H ILE 22 3.821 -0.612 -0.612 191 HA ILE 22 HA ILE 22 5.278 -2.904 -2.904 192 HB ILE 22 HB ILE 22 4.942 -0.208 -0.208 193 1HG1 ILE 22 2HG1 ILE 22 3.488 -2.807 -2.807 194 2HG1 ILE 22 1HG1 ILE 22 2.900 -1.600 -1.600 195 1HG2 ILE 22 3HG2 ILE 22 6.066 -2.819 -2.819 196 2HG2 ILE 22 2HG2 ILE 22 5.284 -1.700 -1.700 197 3HG2 ILE 22 1HG2 ILE 22 6.712 -1.192 -1.192 198 1HD1 ILE 22 1HD1 ILE 22 3.237 0.038 0.038 199 2HD1 ILE 22 3HD1 ILE 22 3.099 -1.449 -1.449 200 3HD1 ILE 22 2HD1 ILE 22 1.781 -0.950 -0.950 201 H GLU 23 H GLU 23 6.337 0.186 0.186 202 HA GLU 23 HA GLU 23 9.078 0.098 0.098 203 1HB GLU 23 2HB GLU 23 7.389 1.478 1.478 204 2HB GLU 23 1HB GLU 23 9.117 1.435 1.435 205 1HG GLU 23 2HG GLU 23 9.262 2.134 2.134 206 2HG GLU 23 1HG GLU 23 7.660 2.785 2.785 207 H LYS 24 H LYS 24 7.293 -1.161 -1.161 208 HA LYS 24 HA LYS 24 9.698 -2.483 -2.483 209 1HB LYS 24 2HB LYS 24 8.085 -1.261 -1.261 210 2HB LYS 24 1HB LYS 24 6.784 -2.313 -2.313 211 1HG LYS 24 2HG LYS 24 7.672 -4.199 -4.199 212 2HG LYS 24 1HG LYS 24 9.264 -3.459 -3.459 213 1HD LYS 24 2HD LYS 24 8.280 -1.773 -1.773 214 2HD LYS 24 1HD LYS 24 6.729 -2.604 -2.604 215 1HE LYS 24 2HE LYS 24 9.241 -4.065 -4.065 216 2HE LYS 24 1HE LYS 24 8.185 -3.243 -3.243 217 1HZ LYS 24 3HZ LYS 24 6.295 -4.456 -4.456 218 2HZ LYS 24 2HZ LYS 24 7.385 -5.333 -5.333 219 3HZ LYS 24 1HZ LYS 24 7.424 -5.491 -5.491 220 H PHE 25 H PHE 25 7.734 -3.207 -3.207 221 HA PHE 25 HA PHE 25 7.095 -6.025 -6.025 222 1HB PHE 25 2HB PHE 25 5.479 -4.590 -4.590 223 2HB PHE 25 1HB PHE 25 6.666 -4.146 -4.146 224 HD1 PHE 25 2HD PHE 25 6.164 -7.610 -7.610 225 HD2 PHE 25 1HD PHE 25 5.459 -4.775 -4.775 226 HE1 PHE 25 2HE PHE 25 5.387 -9.452 -9.452 227 HE2 PHE 25 1HE PHE 25 4.684 -6.622 -6.622 228 1HZ PHE 25 HZ PHE 25 4.648 -8.959 -8.959 229 H LYS 26 H LYS 26 9.858 -4.480 -4.480 230 HA LYS 26 HA LYS 26 11.851 -5.214 -5.214 231 1HB LYS 26 2HB LYS 26 10.626 -7.455 -7.455 232 2HB LYS 26 1HB LYS 26 10.906 -7.944 -7.944 233 1HG LYS 26 2HG LYS 26 12.991 -8.471 -8.471 234 2HG LYS 26 1HG LYS 26 13.287 -6.742 -6.742 235 1HD LYS 26 2HD LYS 26 12.758 -6.347 -6.347 236 2HD LYS 26 1HD LYS 26 12.255 -8.024 -8.024 237 1HE LYS 26 2HE LYS 26 14.470 -7.998 -7.998 238 2HE LYS 26 1HE LYS 26 14.680 -8.602 -8.602 239 1HZ LYS 26 1HZ LYS 26 15.008 -6.292 -6.292 240 2HZ LYS 26 3HZ LYS 26 14.931 -5.777 -5.777 241 3HZ LYS 26 2HZ LYS 26 16.199 -6.787 -6.787 242 H GLY 27 H GLY 27 9.458 -4.235 -4.235 243 1HA GLY 27 2HA GLY 27 10.205 -5.294 -5.294 244 2HA GLY 27 1HA GLY 27 8.511 -5.048 -5.048 245 H ARG 28 H ARG 28 8.676 -2.648 -2.648 246 HA ARG 28 HA ARG 28 8.619 -0.327 -0.327 247 1HB ARG 28 2HB ARG 28 11.189 -1.273 -1.273 248 2HB ARG 28 1HB ARG 28 11.038 -0.439 -0.439 249 1HG ARG 28 2HG ARG 28 9.890 1.386 1.386 250 2HG ARG 28 1HG ARG 28 11.100 0.670 0.670 251 1HD ARG 28 2HD ARG 28 12.892 1.346 1.346 252 2HD ARG 28 1HD ARG 28 11.853 1.531 1.531 253 HE ARG 28 HE ARG 28 12.263 3.540 3.540 254 1HH1 ARG 28 1HH2 ARG 28 9.857 2.184 2.184 255 2HH1 ARG 28 2HH2 ARG 28 8.939 3.647 3.647 256 1HH2 ARG 28 1HH1 ARG 28 11.042 5.414 5.414 257 2HH2 ARG 28 2HH1 ARG 28 9.599 5.457 5.457 Start of MODEL 41 1 1H GLN 1 2HT GLN 1 -15.409 3.304 3.304 2 2H GLN 1 1HT GLN 1 -15.511 2.752 2.752 3 3H GLN 1 3HT GLN 1 -15.929 1.719 1.719 4 HA GLN 1 HA GLN 1 -13.691 1.526 1.526 5 1HB GLN 1 2HB GLN 1 -14.523 1.151 1.151 6 2HB GLN 1 1HB GLN 1 -12.778 1.100 1.100 7 1HG GLN 1 2HG GLN 1 -12.875 -0.824 -0.824 8 2HG GLN 1 1HG GLN 1 -14.433 -0.408 -0.408 9 1HE2 GLN 1 2HE2 GLN 1 -16.323 -1.794 -1.794 10 2HE2 GLN 1 1HE2 GLN 1 -16.367 -0.569 -0.569 11 H GLN 2 H GLN 2 -11.332 2.014 2.014 12 HA GLN 2 HA GLN 2 -11.100 4.977 4.977 13 1HB GLN 2 2HB GLN 2 -9.624 2.775 2.775 14 2HB GLN 2 1HB GLN 2 -8.629 4.069 4.069 15 1HG GLN 2 2HG GLN 2 -11.056 4.730 4.730 16 2HG GLN 2 1HG GLN 2 -9.533 4.311 4.311 17 1HE2 GLN 2 2HE2 GLN 2 -8.790 7.776 7.776 18 2HE2 GLN 2 1HE2 GLN 2 -9.206 6.518 6.518 19 H TYR 3 H TYR 3 -8.735 2.447 2.447 20 HA TYR 3 HA TYR 3 -8.626 3.614 3.614 21 1HB TYR 3 2HB TYR 3 -6.591 2.569 2.569 22 2HB TYR 3 1HB TYR 3 -6.235 2.551 2.551 23 HD1 TYR 3 2HD TYR 3 -7.795 4.881 4.881 24 HD2 TYR 3 1HD TYR 3 -5.106 4.416 4.416 25 HE1 TYR 3 2HE TYR 3 -7.309 7.303 7.303 26 HE2 TYR 3 1HE TYR 3 -4.606 6.832 6.832 27 HH TYR 3 HH TYR 3 -5.770 8.935 8.935 28 H THR 4 H THR 4 -9.294 2.245 2.245 29 HA THR 4 HA THR 4 -9.914 -0.542 -0.542 30 HB THR 4 HB THR 4 -9.650 0.956 0.956 31 HG1 THR 4 1HG THR 4 -11.194 2.106 2.106 32 1HG2 THR 4 3HG2 THR 4 -10.806 -1.650 -1.650 33 2HG2 THR 4 2HG2 THR 4 -11.723 -0.721 -0.721 34 3HG2 THR 4 1HG2 THR 4 -10.062 -1.200 -1.200 35 H ALA 5 H ALA 5 -6.975 1.015 1.015 36 HA ALA 5 HA ALA 5 -5.648 -0.701 -0.701 37 1HB ALA 5 3HB ALA 5 -5.065 1.518 1.518 38 2HB ALA 5 2HB ALA 5 -4.077 0.286 0.286 39 3HB ALA 5 1HB ALA 5 -3.873 0.612 0.612 40 H LYS 6 H LYS 6 -6.277 -2.906 -2.906 41 HA LYS 6 HA LYS 6 -5.502 -4.016 -4.016 42 1HB LYS 6 2HB LYS 6 -6.905 -5.112 -5.112 43 2HB LYS 6 1HB LYS 6 -6.623 -6.055 -6.055 44 1HG LYS 6 2HG LYS 6 -8.214 -4.926 -4.926 45 2HG LYS 6 1HG LYS 6 -7.886 -3.394 -3.394 46 1HD LYS 6 2HD LYS 6 -9.089 -4.136 -4.136 47 2HD LYS 6 1HD LYS 6 -9.327 -5.735 -5.735 48 1HE LYS 6 2HE LYS 6 -10.265 -3.478 -3.478 49 2HE LYS 6 1HE LYS 6 -11.179 -3.747 -3.747 50 1HZ LYS 6 3HZ LYS 6 -11.249 -6.129 -6.129 51 2HZ LYS 6 2HZ LYS 6 -10.505 -5.787 -5.787 52 3HZ LYS 6 1HZ LYS 6 -12.052 -5.172 -5.172 53 H ILE 7 H ILE 7 -3.181 -3.311 -3.311 54 HA ILE 7 HA ILE 7 -1.816 -4.666 -4.666 55 HB ILE 7 HB ILE 7 -0.829 -2.840 -2.840 56 1HG1 ILE 7 2HG1 ILE 7 0.848 -5.127 -5.127 57 2HG1 ILE 7 1HG1 ILE 7 0.731 -4.734 -4.734 58 1HG2 ILE 7 3HG2 ILE 7 -1.747 -4.144 -4.144 59 2HG2 ILE 7 2HG2 ILE 7 -0.066 -3.630 -3.630 60 3HG2 ILE 7 1HG2 ILE 7 -1.311 -2.456 -2.456 61 1HD1 ILE 7 1HD1 ILE 7 1.417 -2.642 -2.642 62 2HD1 ILE 7 3HD1 ILE 7 2.658 -3.650 -3.650 63 3HD1 ILE 7 2HD1 ILE 7 1.672 -2.582 -2.582 64 H LYS 8 H LYS 8 -0.635 -5.751 -5.751 65 HA LYS 8 HA LYS 8 -0.300 -8.436 -8.436 66 1HB LYS 8 2HB LYS 8 -0.171 -6.875 -6.875 67 2HB LYS 8 1HB LYS 8 -0.248 -8.629 -8.629 68 1HG LYS 8 2HG LYS 8 1.645 -7.618 -7.618 69 2HG LYS 8 1HG LYS 8 2.077 -7.257 -7.257 70 1HD LYS 8 2HD LYS 8 1.161 -10.030 -10.030 71 2HD LYS 8 1HD LYS 8 2.776 -9.564 -9.564 72 1HE LYS 8 2HE LYS 8 3.460 -9.025 -9.025 73 2HE LYS 8 1HE LYS 8 1.795 -9.156 -9.156 74 1HZ LYS 8 3HZ LYS 8 1.787 -11.480 -11.480 75 2HZ LYS 8 2HZ LYS 8 3.432 -11.336 -11.336 76 3HZ LYS 8 1HZ LYS 8 2.931 -11.211 -11.211 77 H GLY 9 H GLY 9 -3.019 -6.735 -6.735 78 1HA GLY 9 2HA GLY 9 -5.190 -8.050 -8.050 79 2HA GLY 9 1HA GLY 9 -4.480 -9.290 -9.290 80 H ARG 10 H ARG 10 -4.489 -5.742 -5.742 81 HA ARG 10 HA ARG 10 -6.253 -5.985 -5.985 82 1HB ARG 10 2HB ARG 10 -4.494 -4.510 -4.510 83 2HB ARG 10 1HB ARG 10 -4.192 -6.243 -6.243 84 1HG ARG 10 2HG ARG 10 -2.982 -5.193 -5.193 85 2HG ARG 10 1HG ARG 10 -2.648 -3.995 -3.995 86 1HD ARG 10 2HD ARG 10 -0.872 -5.713 -5.713 87 2HD ARG 10 1HD ARG 10 -1.763 -5.784 -5.784 88 HE ARG 10 HE ARG 10 -2.884 -7.483 -7.483 89 1HH1 ARG 10 1HH2 ARG 10 -0.607 -7.289 -7.289 90 2HH1 ARG 10 2HH2 ARG 10 -0.619 -8.997 -8.997 91 1HH2 ARG 10 1HH1 ARG 10 -2.863 -9.687 -9.687 92 2HH2 ARG 10 2HH1 ARG 10 -1.879 -10.341 -10.341 93 H THR 11 H THR 11 -7.374 -4.098 -4.098 94 HA THR 11 HA THR 11 -7.356 -1.983 -1.983 95 HB THR 11 HB THR 11 -9.456 -2.825 -2.825 96 HG1 THR 11 1HG THR 11 -10.304 -0.815 -0.815 97 1HG2 THR 11 1HG2 THR 11 -8.117 -1.996 -1.996 98 2HG2 THR 11 3HG2 THR 11 -9.873 -2.081 -2.081 99 3HG2 THR 11 2HG2 THR 11 -8.900 -3.526 -3.526 100 H PHE 12 H PHE 12 -6.567 0.158 0.158 101 HA PHE 12 HA PHE 12 -4.812 0.376 0.376 102 1HB PHE 12 2HB PHE 12 -4.784 1.484 1.484 103 2HB PHE 12 1HB PHE 12 -3.763 2.172 2.172 104 HD1 PHE 12 2HD PHE 12 -4.743 -1.244 -1.244 105 HD2 PHE 12 1HD PHE 12 -1.632 1.307 1.307 106 HE1 PHE 12 2HE PHE 12 -3.104 -3.047 -3.047 107 HE2 PHE 12 1HE PHE 12 0.005 -0.523 -0.523 108 1HZ PHE 12 HZ PHE 12 -0.731 -2.699 -2.699 109 H ARG 13 H ARG 13 -4.520 2.695 2.695 110 HA ARG 13 HA ARG 13 -7.191 3.980 3.980 111 1HB ARG 13 2HB ARG 13 -5.514 3.213 3.213 112 2HB ARG 13 1HB ARG 13 -4.676 4.715 4.715 113 1HG ARG 13 2HG ARG 13 -7.259 5.595 5.595 114 2HG ARG 13 1HG ARG 13 -7.271 4.298 4.298 115 1HD ARG 13 2HD ARG 13 -5.254 5.304 5.304 116 2HD ARG 13 1HD ARG 13 -5.346 6.650 6.650 117 HE ARG 13 HE ARG 13 -7.237 7.459 7.459 118 1HH1 ARG 13 1HH2 ARG 13 -6.597 4.139 4.139 119 2HH1 ARG 13 2HH2 ARG 13 -7.796 4.139 4.139 120 1HH2 ARG 13 1HH1 ARG 13 -8.779 7.414 7.414 121 2HH2 ARG 13 2HH1 ARG 13 -9.021 5.971 5.971 122 H ASN 14 H ASN 14 -3.815 4.763 4.763 123 HA ASN 14 HA ASN 14 -4.851 7.157 7.157 124 1HB ASN 14 2HB ASN 14 -3.103 8.525 8.525 125 2HB ASN 14 1HB ASN 14 -4.010 7.742 7.742 126 1HD2 ASN 14 2HD2 ASN 14 -1.236 5.858 5.858 127 2HD2 ASN 14 1HD2 ASN 14 -2.902 6.146 6.146 128 H GLU 15 H GLU 15 -3.475 7.845 7.845 129 HA GLU 15 HA GLU 15 -2.310 5.795 5.795 130 1HB GLU 15 2HB GLU 15 -3.154 8.145 8.145 131 2HB GLU 15 1HB GLU 15 -1.565 8.719 8.719 132 1HG GLU 15 2HG GLU 15 -0.736 6.774 6.774 133 2HG GLU 15 1HG GLU 15 -2.311 7.045 7.045 134 H LYS 16 H LYS 16 -0.790 8.098 8.098 135 HA LYS 16 HA LYS 16 1.934 7.637 7.637 136 1HB LYS 16 2HB LYS 16 0.453 9.049 9.049 137 2HB LYS 16 1HB LYS 16 1.113 7.799 7.799 138 1HG LYS 16 2HG LYS 16 2.661 9.663 9.663 139 2HG LYS 16 1HG LYS 16 3.395 8.342 8.342 140 1HD LYS 16 2HD LYS 16 3.199 9.431 9.431 141 2HD LYS 16 1HD LYS 16 1.717 10.262 10.262 142 1HE LYS 16 2HE LYS 16 3.017 11.779 11.779 143 2HE LYS 16 1HE LYS 16 4.512 10.945 10.945 144 1HZ LYS 16 2HZ LYS 16 3.919 11.405 11.405 145 2HZ LYS 16 1HZ LYS 16 2.620 12.358 12.358 146 3HZ LYS 16 3HZ LYS 16 4.213 12.817 12.817 147 H GLU 17 H GLU 17 -0.273 5.800 5.800 148 HA GLU 17 HA GLU 17 1.625 3.881 3.881 149 1HB GLU 17 2HB GLU 17 -0.914 4.458 4.458 150 2HB GLU 17 1HB GLU 17 -1.236 3.166 3.166 151 1HG GLU 17 2HG GLU 17 0.308 1.686 1.686 152 2HG GLU 17 1HG GLU 17 0.450 2.967 2.967 153 H LEU 18 H LEU 18 -0.402 3.996 3.996 154 HA LEU 18 HA LEU 18 0.176 1.392 1.392 155 1HB LEU 18 2HB LEU 18 -0.957 3.916 3.916 156 2HB LEU 18 1HB LEU 18 0.113 3.319 3.319 157 HG LEU 18 HG LEU 18 -2.040 2.442 2.442 158 1HD1 LEU 18 1HD1 LEU 18 -0.028 0.784 0.784 159 2HD1 LEU 18 3HD1 LEU 18 -0.843 0.109 0.109 160 3HD1 LEU 18 2HD1 LEU 18 -1.657 0.125 0.125 161 1HD2 LEU 18 1HD2 LEU 18 -2.168 2.128 2.128 162 2HD2 LEU 18 3HD2 LEU 18 -3.418 2.636 2.636 163 3HD2 LEU 18 2HD2 LEU 18 -3.030 0.925 0.925 164 H ARG 19 H ARG 19 1.875 4.466 4.466 165 HA ARG 19 HA ARG 19 4.107 3.526 3.526 166 1HB ARG 19 2HB ARG 19 3.336 5.866 5.866 167 2HB ARG 19 1HB ARG 19 3.659 5.973 5.973 168 1HG ARG 19 2HG ARG 19 5.862 6.361 6.361 169 2HG ARG 19 1HG ARG 19 5.997 5.027 5.027 170 1HD ARG 19 2HD ARG 19 5.645 6.387 6.387 171 2HD ARG 19 1HD ARG 19 4.560 7.475 7.475 172 HE ARG 19 HE ARG 19 7.471 7.694 7.694 173 1HH1 ARG 19 1HH2 ARG 19 4.617 8.382 8.382 174 2HH1 ARG 19 2HH2 ARG 19 5.371 9.689 9.689 175 1HH2 ARG 19 1HH1 ARG 19 8.407 9.393 9.393 176 2HH2 ARG 19 2HH1 ARG 19 7.494 10.257 10.257 177 H ASP 20 H ASP 20 3.325 3.762 3.762 178 HA ASP 20 HA ASP 20 6.094 3.077 3.077 179 1HB ASP 20 2HB ASP 20 4.354 4.665 4.665 180 2HB ASP 20 1HB ASP 20 3.657 3.173 3.173 181 H PHE 21 H PHE 21 3.807 1.263 1.263 182 HA PHE 21 HA PHE 21 3.781 -1.029 -1.029 183 1HB PHE 21 2HB PHE 21 1.830 -0.299 -0.299 184 2HB PHE 21 1HB PHE 21 2.778 -0.696 -0.696 185 HD1 PHE 21 2HD PHE 21 1.112 -2.087 -2.087 186 HD2 PHE 21 1HD PHE 21 3.213 -2.969 -2.969 187 HE1 PHE 21 2HE PHE 21 0.501 -4.471 -4.471 188 HE2 PHE 21 1HE PHE 21 2.600 -5.362 -5.362 189 1HZ PHE 21 HZ PHE 21 1.241 -6.112 -6.112 190 H ILE 22 H ILE 22 4.713 -0.451 -0.451 191 HA ILE 22 HA ILE 22 6.291 -2.759 -2.759 192 HB ILE 22 HB ILE 22 6.357 0.036 0.036 193 1HG1 ILE 22 2HG1 ILE 22 5.602 -2.369 -2.369 194 2HG1 ILE 22 1HG1 ILE 22 4.498 -1.895 -1.895 195 1HG2 ILE 22 2HG2 ILE 22 8.020 -2.371 -2.371 196 2HG2 ILE 22 1HG2 ILE 22 7.626 -1.135 -1.135 197 3HG2 ILE 22 3HG2 ILE 22 8.554 -0.708 -0.708 198 1HD1 ILE 22 3HD1 ILE 22 5.537 0.074 0.074 199 2HD1 ILE 22 2HD1 ILE 22 4.054 -0.848 -0.848 200 3HD1 ILE 22 1HD1 ILE 22 4.183 0.278 0.278 201 H GLU 23 H GLU 23 7.020 0.287 0.287 202 HA GLU 23 HA GLU 23 9.860 0.004 0.004 203 1HB GLU 23 2HB GLU 23 8.321 2.007 2.007 204 2HB GLU 23 1HB GLU 23 8.008 1.227 1.227 205 1HG GLU 23 2HG GLU 23 10.846 1.608 1.608 206 2HG GLU 23 1HG GLU 23 9.968 2.980 2.980 207 H LYS 24 H LYS 24 7.144 -1.064 -1.064 208 HA LYS 24 HA LYS 24 8.944 -2.654 -2.654 209 1HB LYS 24 2HB LYS 24 6.010 -1.884 -1.884 210 2HB LYS 24 1HB LYS 24 6.705 -2.995 -2.995 211 1HG LYS 24 2HG LYS 24 8.346 -1.247 -1.247 212 2HG LYS 24 1HG LYS 24 7.579 -0.132 -0.132 213 1HD LYS 24 2HD LYS 24 5.565 -0.072 -0.072 214 2HD LYS 24 1HD LYS 24 5.991 -1.517 -1.517 215 1HE LYS 24 2HE LYS 24 8.059 -0.029 -0.029 216 2HE LYS 24 1HE LYS 24 6.954 1.299 1.299 217 1HZ LYS 24 1HZ LYS 24 5.233 0.189 0.189 218 2HZ LYS 24 3HZ LYS 24 6.348 -1.005 -1.005 219 3HZ LYS 24 2HZ LYS 24 6.582 0.603 0.603 220 H PHE 25 H PHE 25 8.051 -3.194 -3.194 221 HA PHE 25 HA PHE 25 7.339 -6.049 -6.049 222 1HB PHE 25 2HB PHE 25 5.244 -5.003 -5.003 223 2HB PHE 25 1HB PHE 25 5.944 -3.908 -3.908 224 HD1 PHE 25 2HD PHE 25 6.247 -7.606 -7.606 225 HD2 PHE 25 1HD PHE 25 4.939 -4.313 -4.313 226 HE1 PHE 25 2HE PHE 25 5.737 -9.182 -9.182 227 HE2 PHE 25 1HE PHE 25 4.408 -5.904 -5.904 228 1HZ PHE 25 HZ PHE 25 4.804 -8.336 -8.336 229 H LYS 26 H LYS 26 9.922 -4.973 -4.973 230 HA LYS 26 HA LYS 26 10.450 -5.386 -5.386 231 1HB LYS 26 2HB LYS 26 11.514 -3.544 -3.544 232 2HB LYS 26 1HB LYS 26 12.365 -4.830 -4.830 233 1HG LYS 26 2HG LYS 26 12.953 -5.542 -5.542 234 2HG LYS 26 1HG LYS 26 12.777 -3.801 -3.801 235 1HD LYS 26 2HD LYS 26 14.982 -3.811 -3.811 236 2HD LYS 26 1HD LYS 26 14.265 -3.796 -3.796 237 1HE LYS 26 2HE LYS 26 14.543 -6.166 -6.166 238 2HE LYS 26 1HE LYS 26 14.934 -6.367 -6.367 239 1HZ LYS 26 1HZ LYS 26 16.501 -4.756 -4.756 240 2HZ LYS 26 3HZ LYS 26 16.949 -6.280 -6.280 241 3HZ LYS 26 2HZ LYS 26 16.864 -4.951 -4.951 242 H GLY 27 H GLY 27 9.355 -7.560 -7.560 243 1HA GLY 27 2HA GLY 27 9.788 -9.879 -9.879 244 2HA GLY 27 1HA GLY 27 11.507 -9.530 -9.530 245 H ARG 28 H ARG 28 9.159 -7.824 -7.824 246 HA ARG 28 HA ARG 28 8.794 -7.732 -7.732 247 1HB ARG 28 2HB ARG 28 8.137 -10.233 -10.233 248 2HB ARG 28 1HB ARG 28 9.116 -10.633 -10.633 249 1HG ARG 28 2HG ARG 28 6.762 -8.722 -8.722 250 2HG ARG 28 1HG ARG 28 6.684 -10.412 -10.412 251 1HD ARG 28 2HD ARG 28 8.371 -9.997 -9.997 252 2HD ARG 28 1HD ARG 28 8.485 -8.301 -8.301 253 HE ARG 28 HE ARG 28 5.733 -8.955 -8.955 254 1HH1 ARG 28 1HH2 ARG 28 8.722 -8.404 -8.404 255 2HH1 ARG 28 2HH2 ARG 28 7.910 -7.860 -7.860 256 1HH2 ARG 28 1HH1 ARG 28 4.727 -8.241 -8.241 257 2HH2 ARG 28 2HH1 ARG 28 5.672 -7.767 -7.767
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