NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
11683 | 1ruu | 6068 | cing | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H TYR 1 1H TYR 1 -3.072 15.388 17.855 2 2H TYR 1 2H TYR 1 -1.555 15.244 18.461 3 3H TYR 1 3H TYR 1 -2.596 16.351 19.114 4 HA TYR 1 HA TYR 1 -2.641 17.451 16.890 5 1HB TYR 1 1HB TYR 1 -0.126 17.413 18.601 6 2HB TYR 1 2HB TYR 1 -0.363 18.537 17.280 7 HD1 TYR 1 1HD TYR 1 -2.699 19.845 17.268 8 HD2 TYR 1 2HD TYR 1 -0.784 18.172 20.770 9 HE1 TYR 1 1HE TYR 1 -4.044 21.343 18.738 10 HE2 TYR 1 2HE TYR 1 -2.116 19.673 22.211 11 HH TYR 1 HH TYR 1 -4.017 21.057 22.241 12 HA PRO 2 HA PRO 2 -0.402 15.295 13.688 13 1HB PRO 2 1HB PRO 2 -0.138 17.280 11.797 14 2HB PRO 2 2HB PRO 2 -1.665 16.463 12.202 15 1HG PRO 2 1HG PRO 2 -0.732 19.197 13.029 16 2HG PRO 2 2HG PRO 2 -2.390 18.617 12.655 17 1HD PRO 2 1HD PRO 2 -1.258 18.933 15.217 18 2HD PRO 2 2HD PRO 2 -2.740 18.018 14.836 19 H ALA 3 H ALA 3 1.276 15.349 15.550 20 HA ALA 3 HA ALA 3 3.877 15.958 14.372 21 1HB ALA 3 1HB ALA 3 3.019 17.349 16.952 22 2HB ALA 3 2HB ALA 3 4.669 17.338 16.273 23 3HB ALA 3 3HB ALA 3 3.352 18.135 15.395 24 H LYS 4 H LYS 4 5.105 14.302 14.820 25 HA LYS 4 HA LYS 4 5.890 12.873 16.923 26 1HB LYS 4 1HB LYS 4 3.057 12.085 16.381 27 2HB LYS 4 2HB LYS 4 4.168 10.737 16.537 28 1HG LYS 4 1HG LYS 4 4.680 11.155 18.748 29 2HG LYS 4 2HG LYS 4 4.395 12.879 18.610 30 1HD LYS 4 1HD LYS 4 1.863 12.242 18.260 31 2HD LYS 4 2HD LYS 4 2.336 10.653 18.878 32 1HE LYS 4 1HE LYS 4 1.553 11.949 20.740 33 2HE LYS 4 2HE LYS 4 3.319 11.852 20.896 34 1HZ LYS 4 1HZ LYS 4 2.558 14.080 19.308 35 2HZ LYS 4 2HZ LYS 4 1.824 14.159 20.796 36 3HZ LYS 4 3HZ LYS 4 3.466 14.054 20.673 37 HA PRO 5 HA PRO 5 6.536 9.946 13.306 38 1HB PRO 5 1HB PRO 5 5.124 10.103 10.948 39 2HB PRO 5 2HB PRO 5 4.602 9.180 12.380 40 1HG PRO 5 1HG PRO 5 3.602 11.833 11.398 41 2HG PRO 5 2HG PRO 5 2.729 10.529 12.260 42 1HD PRO 5 1HD PRO 5 3.782 12.890 13.395 43 2HD PRO 5 2HD PRO 5 3.226 11.447 14.278 44 H GLU 6 H GLU 6 8.167 11.708 13.723 45 HA GLU 6 HA GLU 6 8.730 13.539 11.519 46 1HB GLU 6 1HB GLU 6 9.619 13.181 14.279 47 2HB GLU 6 2HB GLU 6 11.009 13.351 13.238 48 1HG GLU 6 1HG GLU 6 10.435 15.539 13.892 49 2HG GLU 6 2HG GLU 6 10.003 15.372 12.198 50 H ALA 7 H ALA 7 8.538 11.640 9.981 51 HA ALA 7 HA ALA 7 11.229 11.108 9.019 52 1HB ALA 7 1HB ALA 7 10.798 8.572 8.892 53 2HB ALA 7 2HB ALA 7 11.149 9.231 10.495 54 3HB ALA 7 3HB ALA 7 9.476 8.844 10.044 55 HA PRO 8 HA PRO 8 8.911 11.121 5.201 56 1HB PRO 8 1HB PRO 8 10.647 9.860 3.462 57 2HB PRO 8 2HB PRO 8 10.821 11.542 4.034 58 1HG PRO 8 1HG PRO 8 12.327 9.100 4.896 59 2HG PRO 8 2HG PRO 8 12.859 10.811 4.846 60 1HD PRO 8 1HD PRO 8 11.994 9.372 7.119 61 2HD PRO 8 2HD PRO 8 12.187 11.141 7.014 62 H GLY 9 H GLY 9 7.223 9.955 4.727 63 1HA GLY 9 1HA GLY 9 7.163 7.317 3.733 64 2HA GLY 9 2HA GLY 9 6.747 7.249 5.458 65 H GLU 10 H GLU 10 5.133 9.038 6.144 66 HA GLU 10 HA GLU 10 3.198 9.851 4.128 67 1HB GLU 10 1HB GLU 10 2.777 7.396 5.653 68 2HB GLU 10 2HB GLU 10 1.613 8.602 6.174 69 1HG GLU 10 1HG GLU 10 1.408 8.940 3.467 70 2HG GLU 10 2HG GLU 10 1.894 7.252 3.522 71 H ASP 11 H ASP 11 2.980 11.943 4.585 72 HA ASP 11 HA ASP 11 2.579 12.846 7.369 73 1HB ASP 11 1HB ASP 11 3.343 15.039 6.454 74 2HB ASP 11 2HB ASP 11 4.564 13.781 6.526 75 H ALA 12 H ALA 12 0.348 12.450 7.457 76 HA ALA 12 HA ALA 12 -1.229 14.568 6.186 77 1HB ALA 12 1HB ALA 12 -2.513 13.208 4.867 78 2HB ALA 12 2HB ALA 12 -1.058 12.270 4.791 79 3HB ALA 12 3HB ALA 12 -2.321 11.766 5.922 80 H SER 13 H SER 13 -3.270 14.927 7.336 81 HA SER 13 HA SER 13 -3.174 13.919 10.139 82 1HB SER 13 1HB SER 13 -3.127 16.461 9.470 83 2HB SER 13 2HB SER 13 -4.877 16.250 9.261 84 HG SER 13 HG SER 13 -3.365 15.586 11.582 85 HA PRO 14 HA PRO 14 -6.990 11.821 9.160 86 1HB PRO 14 1HB PRO 14 -8.024 11.266 11.674 87 2HB PRO 14 2HB PRO 14 -6.642 10.402 10.955 88 1HG PRO 14 1HG PRO 14 -6.635 12.563 13.036 89 2HG PRO 14 2HG PRO 14 -5.529 11.167 12.840 90 1HD PRO 14 1HD PRO 14 -5.080 13.836 12.031 91 2HD PRO 14 2HD PRO 14 -4.106 12.417 11.537 92 H GLU 15 H GLU 15 -9.468 11.969 10.276 93 HA GLU 15 HA GLU 15 -11.337 13.189 10.523 94 1HB GLU 15 1HB GLU 15 -9.872 15.825 10.605 95 2HB GLU 15 2HB GLU 15 -11.464 15.411 11.180 96 1HG GLU 15 1HG GLU 15 -9.833 13.647 12.625 97 2HG GLU 15 2HG GLU 15 -8.818 15.080 12.492 98 H GLU 16 H GLU 16 -12.247 12.737 8.675 99 HA GLU 16 HA GLU 16 -13.195 13.041 6.616 100 1HB GLU 16 1HB GLU 16 -13.059 15.522 7.242 101 2HB GLU 16 2HB GLU 16 -11.660 15.610 6.165 102 1HG GLU 16 1HG GLU 16 -12.976 14.885 4.273 103 2HG GLU 16 2HG GLU 16 -14.369 14.557 5.303 104 H LEU 17 H LEU 17 -9.675 13.915 6.513 105 HA LEU 17 HA LEU 17 -9.202 12.715 3.955 106 1HB LEU 17 1HB LEU 17 -7.585 14.208 4.508 107 2HB LEU 17 2HB LEU 17 -7.643 13.850 6.221 108 HG LEU 17 HG LEU 17 -6.316 11.986 6.069 109 1HD1 LEU 17 1HD1 LEU 17 -5.224 11.676 3.487 110 2HD1 LEU 17 2HD1 LEU 17 -6.311 10.580 4.312 111 3HD1 LEU 17 3HD1 LEU 17 -6.965 11.812 3.212 112 1HD2 LEU 17 1HD2 LEU 17 -5.382 14.459 5.669 113 2HD2 LEU 17 2HD2 LEU 17 -4.394 13.016 5.838 114 3HD2 LEU 17 3HD2 LEU 17 -4.725 13.696 4.212 115 H SER 18 H SER 18 -8.290 11.440 7.208 116 HA SER 18 HA SER 18 -7.749 8.823 6.155 117 1HB SER 18 1HB SER 18 -7.517 9.997 8.698 118 2HB SER 18 2HB SER 18 -8.653 8.675 8.929 119 HG SER 18 HG SER 18 -6.083 8.482 7.705 120 H ARG 19 H ARG 19 -10.739 10.367 6.652 121 HA ARG 19 HA ARG 19 -12.423 8.095 7.115 122 1HB ARG 19 1HB ARG 19 -12.789 10.809 7.087 123 2HB ARG 19 2HB ARG 19 -13.450 10.415 5.503 124 1HG ARG 19 1HG ARG 19 -14.401 8.618 7.657 125 2HG ARG 19 2HG ARG 19 -14.741 10.309 7.984 126 1HD ARG 19 1HD ARG 19 -16.062 10.566 6.016 127 2HD ARG 19 2HD ARG 19 -15.422 9.086 5.298 128 HE ARG 19 HE ARG 19 -16.920 7.822 6.476 129 1HH1 ARG 19 2HH2 ARG 19 -16.961 10.984 7.971 130 2HH1 ARG 19 1HH2 ARG 19 -18.262 10.584 9.064 131 1HH2 ARG 19 2HH1 ARG 19 -18.571 7.322 7.910 132 2HH2 ARG 19 1HH1 ARG 19 -19.164 8.536 9.001 133 H TYR 20 H TYR 20 -10.808 9.345 4.247 134 HA TYR 20 HA TYR 20 -12.295 7.692 2.381 135 1HB TYR 20 1HB TYR 20 -9.488 8.821 2.080 136 2HB TYR 20 2HB TYR 20 -10.587 8.344 0.791 137 HD1 TYR 20 1HD TYR 20 -9.066 11.091 1.674 138 HD2 TYR 20 2HD TYR 20 -13.147 9.690 1.742 139 HE1 TYR 20 1HE TYR 20 -9.884 13.440 1.657 140 HE2 TYR 20 2HE TYR 20 -13.951 12.042 1.761 141 HH TYR 20 HH TYR 20 -11.978 14.674 2.446 142 H TYR 21 H TYR 21 -9.098 7.421 3.976 143 HA TYR 21 HA TYR 21 -8.486 4.851 2.884 144 1HB TYR 21 1HB TYR 21 -7.039 6.708 4.185 145 2HB TYR 21 2HB TYR 21 -7.330 5.640 5.540 146 HD1 TYR 21 1HD TYR 21 -4.993 6.394 3.119 147 HD2 TYR 21 2HD TYR 21 -7.008 2.950 4.740 148 HE1 TYR 21 1HE TYR 21 -3.164 4.934 2.298 149 HE2 TYR 21 2HE TYR 21 -5.185 1.493 3.884 150 HH TYR 21 HH TYR 21 -2.587 2.656 1.840 151 H ALA 22 H ALA 22 -9.824 5.771 6.091 152 HA ALA 22 HA ALA 22 -10.052 3.134 7.113 153 1HB ALA 22 1HB ALA 22 -10.175 5.390 8.348 154 2HB ALA 22 2HB ALA 22 -11.870 5.468 7.837 155 3HB ALA 22 3HB ALA 22 -11.309 4.140 8.880 156 H SER 23 H SER 23 -12.460 5.096 5.306 157 HA SER 23 HA SER 23 -14.561 3.143 5.356 158 1HB SER 23 1HB SER 23 -14.742 5.631 4.806 159 2HB SER 23 2HB SER 23 -14.093 5.243 3.210 160 HG SER 23 HG SER 23 -16.537 4.570 4.410 161 H LEU 24 H LEU 24 -12.112 3.961 2.794 162 HA LEU 24 HA LEU 24 -12.836 1.864 1.024 163 1HB LEU 24 1HB LEU 24 -11.385 3.950 0.627 164 2HB LEU 24 2HB LEU 24 -10.087 3.075 1.415 165 HG LEU 24 HG LEU 24 -10.664 1.231 -0.449 166 1HD1 LEU 24 1HD1 LEU 24 -12.130 3.661 -1.419 167 2HD1 LEU 24 2HD1 LEU 24 -11.213 2.746 -2.613 168 3HD1 LEU 24 3HD1 LEU 24 -12.452 1.941 -1.669 169 1HD2 LEU 24 1HD2 LEU 24 -8.781 3.437 -0.313 170 2HD2 LEU 24 2HD2 LEU 24 -8.586 1.787 -0.917 171 3HD2 LEU 24 3HD2 LEU 24 -9.167 3.065 -1.988 172 H ARG 25 H ARG 25 -10.589 1.949 3.767 173 HA ARG 25 HA ARG 25 -9.546 -0.677 3.588 174 1HB ARG 25 1HB ARG 25 -8.476 0.895 5.009 175 2HB ARG 25 2HB ARG 25 -9.933 1.088 5.991 176 1HG ARG 25 1HG ARG 25 -9.711 -1.060 6.988 177 2HG ARG 25 2HG ARG 25 -8.620 -1.616 5.710 178 1HD ARG 25 1HD ARG 25 -7.235 -1.334 7.546 179 2HD ARG 25 2HD ARG 25 -6.920 0.082 6.521 180 HE ARG 25 HE ARG 25 -8.935 0.697 8.479 181 1HH1 ARG 25 2HH2 ARG 25 -5.506 0.081 8.292 182 2HH1 ARG 25 1HH2 ARG 25 -5.128 0.948 9.746 183 1HH2 ARG 25 2HH1 ARG 25 -8.438 1.814 10.401 184 2HH2 ARG 25 1HH1 ARG 25 -6.773 1.902 10.901 185 H HIS 26 H HIS 26 -12.683 0.387 4.804 186 HA HIS 26 HA HIS 26 -13.351 -1.978 6.213 187 1HB HIS 26 1HB HIS 26 -14.580 0.260 6.153 188 2HB HIS 26 2HB HIS 26 -15.303 -0.261 4.639 189 HD1 HIS 26 1HD HIS 26 -16.795 -2.653 4.770 190 HE1 HIS 26 1HE HIS 26 -17.677 -2.247 8.901 191 H TYR 27 H TYR 27 -14.272 -1.086 2.876 192 HA TYR 27 HA TYR 27 -15.263 -3.654 2.080 193 1HB TYR 27 1HB TYR 27 -15.555 -1.467 0.863 194 2HB TYR 27 2HB TYR 27 -13.889 -1.552 0.342 195 HD1 TYR 27 1HD TYR 27 -17.279 -3.001 -0.081 196 HD2 TYR 27 2HD TYR 27 -13.170 -3.133 -1.395 197 HE1 TYR 27 1HE TYR 27 -17.949 -4.368 -2.056 198 HE2 TYR 27 2HE TYR 27 -13.864 -4.493 -3.373 199 HH TYR 27 HH TYR 27 -16.287 -6.229 -3.662 200 H LEU 28 H LEU 28 -11.945 -2.269 1.711 201 HA LEU 28 HA LEU 28 -10.827 -4.649 0.617 202 1HB LEU 28 1HB LEU 28 -9.236 -3.202 0.155 203 2HB LEU 28 2HB LEU 28 -9.999 -2.021 1.171 204 HG LEU 28 HG LEU 28 -8.802 -3.289 3.106 205 1HD1 LEU 28 1HD1 LEU 28 -6.785 -4.431 2.565 206 2HD1 LEU 28 2HD1 LEU 28 -7.898 -4.997 1.305 207 3HD1 LEU 28 3HD1 LEU 28 -6.722 -3.752 0.914 208 1HD2 LEU 28 1HD2 LEU 28 -8.274 -0.889 1.878 209 2HD2 LEU 28 2HD2 LEU 28 -7.419 -1.527 3.295 210 3HD2 LEU 28 3HD2 LEU 28 -6.726 -1.696 1.676 211 H ASN 29 H ASN 29 -11.792 -4.067 3.862 212 HA ASN 29 HA ASN 29 -10.124 -6.078 5.111 213 1HB ASN 29 1HB ASN 29 -11.612 -3.988 6.069 214 2HB ASN 29 2HB ASN 29 -12.686 -5.310 6.366 215 1HD2 ASN 29 1HD2 ASN 29 -12.106 -4.186 8.576 216 2HD2 ASN 29 2HD2 ASN 29 -10.713 -4.964 9.364 217 H LEU 30 H LEU 30 -13.622 -5.958 4.238 218 HA LEU 30 HA LEU 30 -13.939 -8.792 4.781 219 1HB LEU 30 1HB LEU 30 -16.199 -8.545 3.860 220 2HB LEU 30 2HB LEU 30 -15.817 -7.480 5.188 221 HG LEU 30 HG LEU 30 -15.217 -6.041 2.778 222 1HD1 LEU 30 1HD1 LEU 30 -17.410 -5.956 1.692 223 2HD1 LEU 30 2HD1 LEU 30 -16.672 -7.560 1.553 224 3HD1 LEU 30 3HD1 LEU 30 -17.976 -7.280 2.730 225 1HD2 LEU 30 1HD2 LEU 30 -17.426 -5.783 4.851 226 2HD2 LEU 30 2HD2 LEU 30 -15.859 -4.962 4.833 227 3HD2 LEU 30 3HD2 LEU 30 -17.071 -4.573 3.598 228 H VAL 31 H VAL 31 -12.808 -7.063 2.094 229 HA VAL 31 HA VAL 31 -13.027 -9.261 0.205 230 HB VAL 31 HB VAL 31 -11.651 -6.627 0.157 231 1HG1 VAL 31 1HG1 VAL 31 -11.613 -8.775 -1.963 232 2HG1 VAL 31 2HG1 VAL 31 -11.495 -7.049 -2.392 233 3HG1 VAL 31 3HG1 VAL 31 -10.267 -7.777 -1.348 234 1HG2 VAL 31 1HG2 VAL 31 -13.375 -5.909 -1.238 235 2HG2 VAL 31 2HG2 VAL 31 -13.937 -7.562 -1.609 236 3HG2 VAL 31 3HG2 VAL 31 -14.236 -6.842 -0.019 237 H THR 32 H THR 32 -10.471 -8.051 2.384 238 HA THR 32 HA THR 32 -8.493 -9.885 1.345 239 HB THR 32 HB THR 32 -7.365 -9.381 3.580 240 HG1 THR 32 1HG THR 32 -8.977 -7.120 3.586 241 1HG2 THR 32 1HG2 THR 32 -7.912 -7.276 1.466 242 2HG2 THR 32 2HG2 THR 32 -6.744 -7.020 2.786 243 3HG2 THR 32 3HG2 THR 32 -6.504 -8.331 1.612 244 H ARG 33 H ARG 33 -10.606 -9.914 4.173 245 HA ARG 33 HA ARG 33 -9.867 -12.282 5.427 246 1HB ARG 33 1HB ARG 33 -12.683 -11.249 4.949 247 2HB ARG 33 2HB ARG 33 -12.361 -12.724 5.871 248 1HG ARG 33 1HG ARG 33 -10.811 -11.388 7.369 249 2HG ARG 33 2HG ARG 33 -11.400 -9.933 6.559 250 1HD ARG 33 1HD ARG 33 -13.783 -10.767 7.154 251 2HD ARG 33 2HD ARG 33 -12.989 -11.960 8.184 252 HE ARG 33 HE ARG 33 -12.386 -10.292 9.692 253 1HH1 ARG 33 2HH2 ARG 33 -13.625 -8.749 6.826 254 2HH1 ARG 33 1HH2 ARG 33 -13.797 -7.185 7.574 255 1HH2 ARG 33 2HH1 ARG 33 -12.429 -8.259 10.583 256 2HH2 ARG 33 1HH1 ARG 33 -12.980 -6.894 9.645 257 H GLN 34 H GLN 34 -11.860 -12.203 2.516 258 HA GLN 34 HA GLN 34 -12.495 -14.900 2.143 259 1HB GLN 34 1HB GLN 34 -11.677 -12.752 0.156 260 2HB GLN 34 2HB GLN 34 -12.235 -14.349 -0.340 261 1HG GLN 34 1HG GLN 34 -14.383 -13.970 0.859 262 2HG GLN 34 2HG GLN 34 -13.848 -12.337 1.290 263 1HE2 GLN 34 1HE2 GLN 34 -14.620 -14.486 -1.523 264 2HE2 GLN 34 2HE2 GLN 34 -14.951 -13.081 -2.562 265 H ARG 35 H ARG 35 -9.355 -13.348 1.585 266 HA ARG 35 HA ARG 35 -8.022 -15.954 1.671 267 1HB ARG 35 1HB ARG 35 -7.873 -14.137 -0.754 268 2HB ARG 35 2HB ARG 35 -6.495 -15.136 -0.278 269 1HG ARG 35 1HG ARG 35 -8.229 -17.117 -0.236 270 2HG ARG 35 2HG ARG 35 -9.208 -16.044 -1.241 271 1HD ARG 35 1HD ARG 35 -6.540 -15.917 -2.308 272 2HD ARG 35 2HD ARG 35 -6.795 -17.602 -1.873 273 HE ARG 35 HE ARG 35 -8.088 -17.799 -3.745 274 1HH1 ARG 35 2HH2 ARG 35 -8.301 -14.436 -2.807 275 2HH1 ARG 35 1HH2 ARG 35 -9.233 -13.978 -4.213 276 1HH2 ARG 35 2HH1 ARG 35 -9.135 -17.129 -5.629 277 2HH2 ARG 35 1HH1 ARG 35 -9.698 -15.483 -5.745 278 H TYR 36 H TYR 36 -7.955 -14.689 3.747 279 HA TYR 36 HA TYR 36 -5.411 -13.109 3.866 280 1HB TYR 36 1HB TYR 36 -7.374 -11.897 4.619 281 2HB TYR 36 2HB TYR 36 -7.791 -13.193 5.739 282 HD1 TYR 36 1HD TYR 36 -4.958 -10.831 4.892 283 HD2 TYR 36 2HD TYR 36 -7.137 -12.926 7.968 284 HE1 TYR 36 1HE TYR 36 -3.605 -9.675 6.640 285 HE2 TYR 36 2HE TYR 36 -5.805 -11.766 9.715 286 HH TYR 36 HH TYR 36 -3.681 -9.099 8.992 287 1HN NH2 37 NH1 NHE 37 -4.715 -15.642 3.466 288 2HN NH2 37 NH2 NHE 37 -4.330 -16.388 5.022 Start of MODEL 2 1 1H TYR 1 1H TYR 1 -19.057 26.181 6.347 2 2H TYR 1 2H TYR 1 -19.093 24.539 6.149 3 3H TYR 1 3H TYR 1 -18.863 25.525 4.856 4 HA TYR 1 HA TYR 1 -21.290 24.984 6.355 5 1HB TYR 1 1HB TYR 1 -20.521 27.645 5.607 6 2HB TYR 1 2HB TYR 1 -21.827 27.139 4.550 7 HD1 TYR 1 1HD TYR 1 -23.786 28.149 5.231 8 HD2 TYR 1 2HD TYR 1 -21.167 26.437 8.226 9 HE1 TYR 1 1HE TYR 1 -25.415 28.735 7.002 10 HE2 TYR 1 2HE TYR 1 -22.813 27.020 9.975 11 HH TYR 1 HH TYR 1 -25.786 28.835 9.306 12 HA PRO 2 HA PRO 2 -22.057 24.120 1.778 13 1HB PRO 2 1HB PRO 2 -20.212 24.818 -0.174 14 2HB PRO 2 2HB PRO 2 -21.542 25.865 0.385 15 1HG PRO 2 1HG PRO 2 -18.632 26.066 0.991 16 2HG PRO 2 2HG PRO 2 -19.878 27.337 0.953 17 1HD PRO 2 1HD PRO 2 -18.803 25.945 3.196 18 2HD PRO 2 2HD PRO 2 -20.123 27.145 3.192 19 H ALA 3 H ALA 3 -20.922 22.656 -0.052 20 HA ALA 3 HA ALA 3 -19.881 20.381 1.241 21 1HB ALA 3 1HB ALA 3 -20.106 19.398 -0.816 22 2HB ALA 3 2HB ALA 3 -21.035 20.858 -1.181 23 3HB ALA 3 3HB ALA 3 -19.342 20.734 -1.687 24 H LYS 4 H LYS 4 -18.181 23.160 -0.024 25 HA LYS 4 HA LYS 4 -15.737 22.424 1.238 26 1HB LYS 4 1HB LYS 4 -14.274 22.185 -0.671 27 2HB LYS 4 2HB LYS 4 -15.585 21.048 -0.850 28 1HG LYS 4 1HG LYS 4 -16.665 23.045 -2.321 29 2HG LYS 4 2HG LYS 4 -14.979 23.554 -2.411 30 1HD LYS 4 1HD LYS 4 -15.126 22.168 -4.278 31 2HD LYS 4 2HD LYS 4 -14.530 21.030 -3.059 32 1HE LYS 4 1HE LYS 4 -17.301 20.936 -2.695 33 2HE LYS 4 2HE LYS 4 -17.178 21.212 -4.437 34 1HZ LYS 4 1HZ LYS 4 -15.779 19.251 -4.576 35 2HZ LYS 4 2HZ LYS 4 -15.849 19.033 -2.941 36 3HZ LYS 4 3HZ LYS 4 -17.206 18.857 -3.855 37 HA PRO 5 HA PRO 5 -15.433 26.927 0.875 38 1HB PRO 5 1HB PRO 5 -12.773 27.372 1.440 39 2HB PRO 5 2HB PRO 5 -13.981 26.873 2.651 40 1HG PRO 5 1HG PRO 5 -11.877 25.216 1.292 41 2HG PRO 5 2HG PRO 5 -12.518 25.094 2.959 42 1HD PRO 5 1HD PRO 5 -13.272 23.520 0.738 43 2HD PRO 5 2HD PRO 5 -14.164 23.646 2.280 44 H GLU 6 H GLU 6 -13.744 28.652 -0.168 45 HA GLU 6 HA GLU 6 -13.247 27.811 -2.991 46 1HB GLU 6 1HB GLU 6 -14.538 30.222 -1.835 47 2HB GLU 6 2HB GLU 6 -13.315 30.576 -3.048 48 1HG GLU 6 1HG GLU 6 -14.447 28.796 -4.527 49 2HG GLU 6 2HG GLU 6 -15.816 28.918 -3.414 50 H ALA 7 H ALA 7 -11.252 26.904 -2.226 51 HA ALA 7 HA ALA 7 -9.119 28.715 -2.892 52 1HB ALA 7 1HB ALA 7 -7.816 28.724 -0.941 53 2HB ALA 7 2HB ALA 7 -9.443 29.096 -0.359 54 3HB ALA 7 3HB ALA 7 -8.782 27.471 -0.139 55 HA PRO 8 HA PRO 8 -8.361 24.323 -4.061 56 1HB PRO 8 1HB PRO 8 -7.289 24.799 -6.572 57 2HB PRO 8 2HB PRO 8 -9.021 24.578 -6.215 58 1HG PRO 8 1HG PRO 8 -7.548 27.108 -6.805 59 2HG PRO 8 2HG PRO 8 -9.256 26.690 -7.112 60 1HD PRO 8 1HD PRO 8 -8.239 28.246 -4.967 61 2HD PRO 8 2HD PRO 8 -9.893 27.588 -5.095 62 H GLY 9 H GLY 9 -6.329 23.192 -4.492 63 1HA GLY 9 1HA GLY 9 -3.786 23.723 -4.793 64 2HA GLY 9 2HA GLY 9 -4.005 24.525 -3.228 65 H GLU 10 H GLU 10 -3.395 23.262 -1.549 66 HA GLU 10 HA GLU 10 -4.157 20.439 -1.452 67 1HB GLU 10 1HB GLU 10 -1.609 21.116 -2.414 68 2HB GLU 10 2HB GLU 10 -1.319 20.754 -0.712 69 1HG GLU 10 1HG GLU 10 -2.603 18.590 -1.031 70 2HG GLU 10 2HG GLU 10 -2.727 18.974 -2.749 71 H ASP 11 H ASP 11 -5.260 20.385 0.416 72 HA ASP 11 HA ASP 11 -3.979 21.463 2.893 73 1HB ASP 11 1HB ASP 11 -6.852 21.754 1.969 74 2HB ASP 11 2HB ASP 11 -6.376 21.883 3.658 75 H ALA 12 H ALA 12 -3.115 19.362 3.231 76 HA ALA 12 HA ALA 12 -4.834 17.044 3.504 77 1HB ALA 12 1HB ALA 12 -1.999 17.442 4.523 78 2HB ALA 12 2HB ALA 12 -2.848 15.907 4.257 79 3HB ALA 12 3HB ALA 12 -2.421 16.938 2.874 80 H SER 13 H SER 13 -6.467 17.998 4.836 81 HA SER 13 HA SER 13 -5.825 18.409 7.704 82 1HB SER 13 1HB SER 13 -7.153 20.105 6.589 83 2HB SER 13 2HB SER 13 -8.369 18.893 6.105 84 HG SER 13 HG SER 13 -9.180 19.698 7.956 85 HA PRO 14 HA PRO 14 -7.529 14.358 8.712 86 1HB PRO 14 1HB PRO 14 -7.908 14.664 11.440 87 2HB PRO 14 2HB PRO 14 -6.327 14.386 10.661 88 1HG PRO 14 1HG PRO 14 -7.480 16.946 11.719 89 2HG PRO 14 2HG PRO 14 -5.785 16.385 11.693 90 1HD PRO 14 1HD PRO 14 -6.966 18.183 9.892 91 2HD PRO 14 2HD PRO 14 -5.438 17.307 9.614 92 H GLU 15 H GLU 15 -9.474 13.586 10.247 93 HA GLU 15 HA GLU 15 -11.719 13.311 10.382 94 1HB GLU 15 1HB GLU 15 -11.982 16.327 10.467 95 2HB GLU 15 2HB GLU 15 -13.067 15.102 11.133 96 1HG GLU 15 1HG GLU 15 -10.818 14.360 12.429 97 2HG GLU 15 2HG GLU 15 -10.374 16.042 12.139 98 H GLU 16 H GLU 16 -10.460 13.751 7.709 99 HA GLU 16 HA GLU 16 -12.849 13.341 6.117 100 1HB GLU 16 1HB GLU 16 -11.846 16.029 6.211 101 2HB GLU 16 2HB GLU 16 -11.408 15.370 4.630 102 1HG GLU 16 1HG GLU 16 -13.785 14.591 4.335 103 2HG GLU 16 2HG GLU 16 -14.189 15.345 5.873 104 H LEU 17 H LEU 17 -9.254 14.053 5.794 105 HA LEU 17 HA LEU 17 -8.881 12.509 3.494 106 1HB LEU 17 1HB LEU 17 -7.169 13.944 3.902 107 2HB LEU 17 2HB LEU 17 -7.246 13.743 5.645 108 HG LEU 17 HG LEU 17 -6.043 11.769 5.643 109 1HD1 LEU 17 1HD1 LEU 17 -4.983 11.323 3.039 110 2HD1 LEU 17 2HD1 LEU 17 -6.084 10.301 3.955 111 3HD1 LEU 17 3HD1 LEU 17 -6.724 11.501 2.820 112 1HD2 LEU 17 1HD2 LEU 17 -4.878 14.136 4.274 113 2HD2 LEU 17 2HD2 LEU 17 -4.492 13.380 5.831 114 3HD2 LEU 17 3HD2 LEU 17 -3.879 12.669 4.339 115 H SER 18 H SER 18 -8.046 11.504 6.841 116 HA SER 18 HA SER 18 -7.612 8.784 6.074 117 1HB SER 18 1HB SER 18 -6.808 10.037 8.174 118 2HB SER 18 2HB SER 18 -8.372 9.589 8.889 119 HG SER 18 HG SER 18 -6.596 8.019 9.175 120 H ARG 19 H ARG 19 -10.517 10.490 6.618 121 HA ARG 19 HA ARG 19 -12.320 8.390 7.373 122 1HB ARG 19 1HB ARG 19 -12.473 11.119 7.059 123 2HB ARG 19 2HB ARG 19 -13.267 10.605 5.575 124 1HG ARG 19 1HG ARG 19 -14.248 9.163 7.969 125 2HG ARG 19 2HG ARG 19 -14.374 10.910 8.122 126 1HD ARG 19 1HD ARG 19 -15.534 11.031 5.932 127 2HD ARG 19 2HD ARG 19 -15.520 9.251 5.851 128 HE ARG 19 HE ARG 19 -16.606 9.823 8.327 129 1HH1 ARG 19 2HH2 ARG 19 -17.534 10.749 5.099 130 2HH1 ARG 19 1HH2 ARG 19 -19.223 10.899 5.485 131 1HH2 ARG 19 2HH1 ARG 19 -18.699 10.264 8.867 132 2HH2 ARG 19 1HH1 ARG 19 -19.859 10.670 7.644 133 H TYR 20 H TYR 20 -11.028 9.479 4.234 134 HA TYR 20 HA TYR 20 -12.597 7.682 2.608 135 1HB TYR 20 1HB TYR 20 -9.812 8.688 1.969 136 2HB TYR 20 2HB TYR 20 -11.088 8.239 0.847 137 HD1 TYR 20 1HD TYR 20 -9.319 10.912 1.497 138 HD2 TYR 20 2HD TYR 20 -13.435 9.744 1.984 139 HE1 TYR 20 1HE TYR 20 -10.009 13.303 1.412 140 HE2 TYR 20 2HE TYR 20 -14.122 12.132 1.938 141 HH TYR 20 HH TYR 20 -11.821 14.755 1.316 142 H TYR 21 H TYR 21 -9.322 7.475 4.014 143 HA TYR 21 HA TYR 21 -8.667 4.893 3.024 144 1HB TYR 21 1HB TYR 21 -7.276 6.793 4.284 145 2HB TYR 21 2HB TYR 21 -7.622 5.830 5.698 146 HD1 TYR 21 1HD TYR 21 -7.113 3.197 5.447 147 HD2 TYR 21 2HD TYR 21 -5.388 6.300 2.990 148 HE1 TYR 21 1HE TYR 21 -5.253 1.668 4.806 149 HE2 TYR 21 2HE TYR 21 -3.525 4.777 2.371 150 HH TYR 21 HH TYR 21 -2.816 2.557 2.405 151 H ALA 22 H ALA 22 -10.066 5.848 6.182 152 HA ALA 22 HA ALA 22 -10.338 3.254 7.262 153 1HB ALA 22 1HB ALA 22 -10.534 5.443 8.493 154 2HB ALA 22 2HB ALA 22 -12.126 5.682 7.760 155 3HB ALA 22 3HB ALA 22 -11.842 4.319 8.866 156 H SER 23 H SER 23 -12.597 5.079 5.158 157 HA SER 23 HA SER 23 -14.646 3.039 5.243 158 1HB SER 23 1HB SER 23 -14.832 5.565 4.549 159 2HB SER 23 2HB SER 23 -14.350 4.978 2.943 160 HG SER 23 HG SER 23 -16.538 4.081 4.533 161 H LEU 24 H LEU 24 -12.129 3.880 2.773 162 HA LEU 24 HA LEU 24 -12.642 1.736 1.018 163 1HB LEU 24 1HB LEU 24 -11.226 3.773 0.565 164 2HB LEU 24 2HB LEU 24 -10.006 3.111 1.649 165 HG LEU 24 HG LEU 24 -9.977 1.052 0.073 166 1HD1 LEU 24 1HD1 LEU 24 -10.770 1.302 -2.172 167 2HD1 LEU 24 2HD1 LEU 24 -12.134 1.775 -1.144 168 3HD1 LEU 24 3HD1 LEU 24 -11.162 3.015 -1.936 169 1HD2 LEU 24 1HD2 LEU 24 -8.304 3.097 0.174 170 2HD2 LEU 24 2HD2 LEU 24 -8.216 1.906 -1.127 171 3HD2 LEU 24 3HD2 LEU 24 -8.983 3.478 -1.414 172 H ARG 25 H ARG 25 -10.634 1.875 3.935 173 HA ARG 25 HA ARG 25 -9.571 -0.738 3.934 174 1HB ARG 25 1HB ARG 25 -8.715 0.849 5.444 175 2HB ARG 25 2HB ARG 25 -10.286 1.112 6.185 176 1HG ARG 25 1HG ARG 25 -9.082 -1.657 6.296 177 2HG ARG 25 2HG ARG 25 -8.429 -0.406 7.341 178 1HD ARG 25 1HD ARG 25 -10.457 -0.040 8.476 179 2HD ARG 25 2HD ARG 25 -11.420 -0.919 7.285 180 HE ARG 25 HE ARG 25 -9.845 -2.925 8.138 181 1HH1 ARG 25 2HH2 ARG 25 -11.786 -0.665 9.968 182 2HH1 ARG 25 1HH2 ARG 25 -12.037 -1.804 11.273 183 1HH2 ARG 25 2HH1 ARG 25 -10.274 -4.303 9.678 184 2HH2 ARG 25 1HH1 ARG 25 -11.108 -3.865 11.169 185 H HIS 26 H HIS 26 -12.894 0.248 4.717 186 HA HIS 26 HA HIS 26 -13.612 -2.142 6.121 187 1HB HIS 26 1HB HIS 26 -14.883 0.058 5.984 188 2HB HIS 26 2HB HIS 26 -15.443 -0.437 4.393 189 HD1 HIS 26 1HD HIS 26 -16.890 -2.868 4.325 190 HE1 HIS 26 1HE HIS 26 -18.221 -2.550 8.347 191 H TYR 27 H TYR 27 -14.175 -1.235 2.730 192 HA TYR 27 HA TYR 27 -15.071 -3.797 1.812 193 1HB TYR 27 1HB TYR 27 -15.268 -1.616 0.580 194 2HB TYR 27 2HB TYR 27 -13.553 -1.666 0.247 195 HD1 TYR 27 1HD TYR 27 -16.701 -3.695 -0.198 196 HD2 TYR 27 2HD TYR 27 -12.775 -2.731 -1.719 197 HE1 TYR 27 1HE TYR 27 -17.153 -5.069 -2.212 198 HE2 TYR 27 2HE TYR 27 -13.245 -4.106 -3.754 199 HH TYR 27 HH TYR 27 -16.304 -5.870 -4.201 200 H LEU 28 H LEU 28 -11.757 -2.363 1.765 201 HA LEU 28 HA LEU 28 -10.490 -4.728 0.835 202 1HB LEU 28 1HB LEU 28 -8.910 -3.251 0.527 203 2HB LEU 28 2HB LEU 28 -9.780 -2.090 1.475 204 HG LEU 28 HG LEU 28 -8.780 -3.273 3.516 205 1HD1 LEU 28 1HD1 LEU 28 -7.248 -4.900 3.195 206 2HD1 LEU 28 2HD1 LEU 28 -7.493 -4.796 1.447 207 3HD1 LEU 28 3HD1 LEU 28 -6.231 -3.843 2.224 208 1HD2 LEU 28 1HD2 LEU 28 -6.631 -1.718 2.098 209 2HD2 LEU 28 2HD2 LEU 28 -8.169 -0.926 2.356 210 3HD2 LEU 28 3HD2 LEU 28 -7.279 -1.571 3.746 211 H ASN 29 H ASN 29 -11.757 -4.128 3.974 212 HA ASN 29 HA ASN 29 -10.265 -6.166 5.389 213 1HB ASN 29 1HB ASN 29 -11.773 -4.082 6.232 214 2HB ASN 29 2HB ASN 29 -12.939 -5.358 6.367 215 1HD2 ASN 29 1HD2 ASN 29 -12.670 -6.899 8.071 216 2HD2 ASN 29 2HD2 ASN 29 -11.347 -6.757 9.219 217 H LEU 30 H LEU 30 -13.670 -6.033 4.211 218 HA LEU 30 HA LEU 30 -14.034 -8.857 4.669 219 1HB LEU 30 1HB LEU 30 -16.217 -8.605 3.599 220 2HB LEU 30 2HB LEU 30 -15.908 -7.417 4.849 221 HG LEU 30 HG LEU 30 -15.049 -6.041 2.637 222 1HD1 LEU 30 1HD1 LEU 30 -17.591 -7.310 1.613 223 2HD1 LEU 30 2HD1 LEU 30 -16.355 -6.372 0.744 224 3HD1 LEU 30 3HD1 LEU 30 -16.016 -8.035 1.240 225 1HD2 LEU 30 1HD2 LEU 30 -16.578 -5.277 4.449 226 2HD2 LEU 30 2HD2 LEU 30 -16.994 -4.701 2.827 227 3HD2 LEU 30 3HD2 LEU 30 -17.928 -6.024 3.564 228 H VAL 31 H VAL 31 -12.674 -7.106 2.087 229 HA VAL 31 HA VAL 31 -12.665 -9.274 0.165 230 HB VAL 31 HB VAL 31 -11.279 -6.651 0.274 231 1HG1 VAL 31 1HG1 VAL 31 -10.686 -6.921 -2.116 232 2HG1 VAL 31 2HG1 VAL 31 -9.805 -8.046 -1.078 233 3HG1 VAL 31 3HG1 VAL 31 -11.194 -8.623 -2.028 234 1HG2 VAL 31 1HG2 VAL 31 -13.844 -6.861 -0.196 235 2HG2 VAL 31 2HG2 VAL 31 -12.865 -5.903 -1.306 236 3HG2 VAL 31 3HG2 VAL 31 -13.366 -7.553 -1.748 237 H THR 32 H THR 32 -10.411 -8.197 2.690 238 HA THR 32 HA THR 32 -8.286 -9.980 1.772 239 HB THR 32 HB THR 32 -7.383 -9.400 4.125 240 HG1 THR 32 1HG THR 32 -9.031 -7.167 3.775 241 1HG2 THR 32 1HG2 THR 32 -7.650 -7.315 1.924 242 2HG2 THR 32 2HG2 THR 32 -6.534 -7.191 3.301 243 3HG2 THR 32 3HG2 THR 32 -6.348 -8.501 2.121 244 H ARG 33 H ARG 33 -10.686 -10.000 4.347 245 HA ARG 33 HA ARG 33 -9.947 -12.437 5.595 246 1HB ARG 33 1HB ARG 33 -11.893 -10.787 6.193 247 2HB ARG 33 2HB ARG 33 -12.865 -11.785 5.104 248 1HG ARG 33 1HG ARG 33 -11.733 -13.753 6.670 249 2HG ARG 33 2HG ARG 33 -11.681 -12.399 7.794 250 1HD ARG 33 1HD ARG 33 -14.227 -12.108 7.000 251 2HD ARG 33 2HD ARG 33 -14.029 -13.819 6.562 252 HE ARG 33 HE ARG 33 -13.109 -13.276 9.242 253 1HH1 ARG 33 2HH2 ARG 33 -16.040 -13.871 7.455 254 2HH1 ARG 33 1HH2 ARG 33 -16.970 -14.311 8.860 255 1HH2 ARG 33 2HH1 ARG 33 -14.345 -13.786 11.078 256 2HH2 ARG 33 1HH1 ARG 33 -15.985 -14.276 10.885 257 H GLN 34 H GLN 34 -11.863 -12.052 2.647 258 HA GLN 34 HA GLN 34 -12.152 -14.938 2.199 259 1HB GLN 34 1HB GLN 34 -13.303 -14.309 0.165 260 2HB GLN 34 2HB GLN 34 -13.923 -13.372 1.525 261 1HG GLN 34 1HG GLN 34 -12.750 -11.407 0.831 262 2HG GLN 34 2HG GLN 34 -11.787 -12.281 -0.349 263 1HE2 GLN 34 1HE2 GLN 34 -12.870 -13.177 -2.280 264 2HE2 GLN 34 2HE2 GLN 34 -14.308 -12.307 -2.833 265 H ARG 35 H ARG 35 -9.401 -13.304 2.126 266 HA ARG 35 HA ARG 35 -8.324 -14.680 -0.308 267 1HB ARG 35 1HB ARG 35 -8.606 -11.990 -0.103 268 2HB ARG 35 2HB ARG 35 -7.089 -12.132 0.736 269 1HG ARG 35 1HG ARG 35 -6.202 -11.911 -1.316 270 2HG ARG 35 2HG ARG 35 -6.510 -13.646 -1.481 271 1HD ARG 35 1HD ARG 35 -8.517 -13.262 -2.735 272 2HD ARG 35 2HD ARG 35 -8.612 -11.570 -2.216 273 HE ARG 35 HE ARG 35 -6.181 -12.047 -3.676 274 1HH1 ARG 35 2HH2 ARG 35 -9.597 -11.576 -4.227 275 2HH1 ARG 35 1HH2 ARG 35 -9.373 -10.780 -5.765 276 1HH2 ARG 35 2HH1 ARG 35 -5.914 -11.063 -5.678 277 2HH2 ARG 35 1HH1 ARG 35 -7.302 -10.483 -6.551 278 H TYR 36 H TYR 36 -7.355 -13.173 2.742 279 HA TYR 36 HA TYR 36 -5.016 -14.912 3.154 280 1HB TYR 36 1HB TYR 36 -6.094 -12.333 4.255 281 2HB TYR 36 2HB TYR 36 -5.154 -13.315 5.343 282 HD1 TYR 36 1HD TYR 36 -4.852 -12.339 1.683 283 HD2 TYR 36 2HD TYR 36 -2.949 -12.661 5.539 284 HE1 TYR 36 1HE TYR 36 -2.746 -11.494 0.705 285 HE2 TYR 36 2HE TYR 36 -0.826 -11.802 4.554 286 HH TYR 36 HH TYR 36 -0.629 -10.698 1.194 287 1HN NH2 37 NH1 NHE 37 -8.105 -15.832 3.464 288 2HN NH2 37 NH2 NHE 37 -8.005 -16.616 5.031 Start of MODEL 3 1 1H TYR 1 1H TYR 1 -0.303 12.494 11.256 2 2H TYR 1 2H TYR 1 1.264 11.995 11.166 3 3H TYR 1 3H TYR 1 0.084 10.956 11.666 4 HA TYR 1 HA TYR 1 -0.285 12.844 13.446 5 1HB TYR 1 1HB TYR 1 0.254 10.321 13.663 6 2HB TYR 1 2HB TYR 1 1.909 10.808 13.907 7 HD1 TYR 1 1HD TYR 1 2.453 12.333 15.920 8 HD2 TYR 1 2HD TYR 1 -1.385 10.438 15.375 9 HE1 TYR 1 1HE TYR 1 1.916 12.685 18.340 10 HE2 TYR 1 2HE TYR 1 -1.915 10.815 17.767 11 HH TYR 1 HH TYR 1 -1.263 12.166 19.668 12 HA PRO 2 HA PRO 2 3.392 15.438 12.484 13 1HB PRO 2 1HB PRO 2 2.236 17.901 12.791 14 2HB PRO 2 2HB PRO 2 2.171 16.948 11.285 15 1HG PRO 2 1HG PRO 2 0.021 17.367 13.322 16 2HG PRO 2 2HG PRO 2 -0.112 17.093 11.561 17 1HD PRO 2 1HD PRO 2 -0.445 15.166 13.633 18 2HD PRO 2 2HD PRO 2 -0.325 14.833 11.881 19 H ALA 3 H ALA 3 3.958 14.255 14.421 20 HA ALA 3 HA ALA 3 3.557 15.219 17.086 21 1HB ALA 3 1HB ALA 3 5.907 13.771 15.776 22 2HB ALA 3 2HB ALA 3 5.752 14.038 17.526 23 3HB ALA 3 3HB ALA 3 4.563 13.033 16.681 24 H LYS 4 H LYS 4 5.096 16.326 18.397 25 HA LYS 4 HA LYS 4 6.243 18.141 19.044 26 1HB LYS 4 1HB LYS 4 7.899 17.050 17.170 27 2HB LYS 4 2HB LYS 4 7.660 18.632 16.468 28 1HG LYS 4 1HG LYS 4 8.083 19.246 19.149 29 2HG LYS 4 2HG LYS 4 9.059 17.795 18.971 30 1HD LYS 4 1HD LYS 4 9.380 19.951 16.876 31 2HD LYS 4 2HD LYS 4 9.908 20.325 18.517 32 1HE LYS 4 1HE LYS 4 11.289 18.209 18.499 33 2HE LYS 4 2HE LYS 4 10.882 18.024 16.780 34 1HZ LYS 4 1HZ LYS 4 12.802 19.763 17.977 35 2HZ LYS 4 2HZ LYS 4 12.574 19.424 16.364 36 3HZ LYS 4 3HZ LYS 4 11.742 20.626 17.079 37 HA PRO 5 HA PRO 5 3.109 20.827 17.021 38 1HB PRO 5 1HB PRO 5 2.003 21.890 19.307 39 2HB PRO 5 2HB PRO 5 1.518 20.340 18.569 40 1HG PRO 5 1HG PRO 5 3.228 20.813 20.982 41 2HG PRO 5 2HG PRO 5 2.117 19.457 20.621 42 1HD PRO 5 1HD PRO 5 4.932 19.465 20.338 43 2HD PRO 5 2HD PRO 5 3.819 18.252 19.644 44 H GLU 6 H GLU 6 4.764 21.990 16.143 45 HA GLU 6 HA GLU 6 5.761 24.390 17.614 46 1HB GLU 6 1HB GLU 6 6.996 22.451 15.682 47 2HB GLU 6 2HB GLU 6 7.345 24.138 15.370 48 1HG GLU 6 1HG GLU 6 7.632 23.313 18.237 49 2HG GLU 6 2HG GLU 6 8.770 22.609 17.094 50 H ALA 7 H ALA 7 5.917 26.290 16.469 51 HA ALA 7 HA ALA 7 4.954 28.037 15.450 52 1HB ALA 7 1HB ALA 7 5.845 27.539 13.404 53 2HB ALA 7 2HB ALA 7 4.993 26.001 13.239 54 3HB ALA 7 3HB ALA 7 4.127 27.500 12.958 55 HA PRO 8 HA PRO 8 0.605 28.094 16.178 56 1HB PRO 8 1HB PRO 8 -0.252 30.337 14.819 57 2HB PRO 8 2HB PRO 8 0.694 30.350 16.328 58 1HG PRO 8 1HG PRO 8 1.630 30.883 13.534 59 2HG PRO 8 2HG PRO 8 2.228 31.551 15.086 60 1HD PRO 8 1HD PRO 8 3.387 29.462 13.590 61 2HD PRO 8 2HD PRO 8 3.765 29.876 15.285 62 H GLY 9 H GLY 9 0.295 26.084 15.108 63 1HA GLY 9 1HA GLY 9 -1.743 26.187 13.010 64 2HA GLY 9 2HA GLY 9 -0.203 25.524 12.465 65 H GLU 10 H GLU 10 -2.066 25.149 15.525 66 HA GLU 10 HA GLU 10 -1.620 22.292 15.679 67 1HB GLU 10 1HB GLU 10 -3.030 22.452 17.719 68 2HB GLU 10 2HB GLU 10 -1.639 23.515 17.704 69 1HG GLU 10 1HG GLU 10 -2.957 25.470 17.303 70 2HG GLU 10 2HG GLU 10 -4.381 24.527 16.907 71 H ASP 11 H ASP 11 -2.784 22.702 13.238 72 HA ASP 11 HA ASP 11 -5.605 21.806 13.557 73 1HB ASP 11 1HB ASP 11 -4.830 24.001 12.205 74 2HB ASP 11 2HB ASP 11 -4.666 22.836 10.903 75 H ALA 12 H ALA 12 -5.107 19.742 13.979 76 HA ALA 12 HA ALA 12 -4.466 18.039 11.621 77 1HB ALA 12 1HB ALA 12 -2.447 17.657 12.508 78 2HB ALA 12 2HB ALA 12 -2.872 18.312 14.098 79 3HB ALA 12 3HB ALA 12 -3.275 16.637 13.688 80 H SER 13 H SER 13 -6.853 18.192 11.667 81 HA SER 13 HA SER 13 -8.023 16.082 13.430 82 1HB SER 13 1HB SER 13 -8.881 18.652 13.237 83 2HB SER 13 2HB SER 13 -9.867 17.903 11.993 84 HG SER 13 HG SER 13 -10.977 17.598 13.823 85 HA PRO 14 HA PRO 14 -7.936 14.263 9.188 86 1HB PRO 14 1HB PRO 14 -7.046 11.737 9.844 87 2HB PRO 14 2HB PRO 14 -6.006 13.141 9.542 88 1HG PRO 14 1HG PRO 14 -6.805 11.918 12.158 89 2HG PRO 14 2HG PRO 14 -5.258 12.688 11.683 90 1HD PRO 14 1HD PRO 14 -7.322 13.907 13.159 91 2HD PRO 14 2HD PRO 14 -5.997 14.748 12.304 92 H GLU 15 H GLU 15 -10.235 14.817 10.484 93 HA GLU 15 HA GLU 15 -11.920 12.405 10.732 94 1HB GLU 15 1HB GLU 15 -13.694 13.990 11.344 95 2HB GLU 15 2HB GLU 15 -12.272 14.153 12.365 96 1HG GLU 15 1HG GLU 15 -11.657 16.217 11.457 97 2HG GLU 15 2HG GLU 15 -12.569 15.988 9.969 98 H GLU 16 H GLU 16 -10.703 13.851 8.213 99 HA GLU 16 HA GLU 16 -13.011 13.182 6.440 100 1HB GLU 16 1HB GLU 16 -13.021 15.100 5.215 101 2HB GLU 16 2HB GLU 16 -12.813 15.695 6.859 102 1HG GLU 16 1HG GLU 16 -10.370 16.003 6.410 103 2HG GLU 16 2HG GLU 16 -10.603 15.373 4.783 104 H LEU 17 H LEU 17 -9.423 13.838 6.443 105 HA LEU 17 HA LEU 17 -8.971 12.606 3.944 106 1HB LEU 17 1HB LEU 17 -7.239 13.949 4.537 107 2HB LEU 17 2HB LEU 17 -7.400 13.638 6.257 108 HG LEU 17 HG LEU 17 -6.224 11.639 6.175 109 1HD1 LEU 17 1HD1 LEU 17 -5.019 11.151 3.724 110 2HD1 LEU 17 2HD1 LEU 17 -6.411 10.297 4.346 111 3HD1 LEU 17 3HD1 LEU 17 -6.642 11.660 3.236 112 1HD2 LEU 17 1HD2 LEU 17 -4.271 12.653 6.275 113 2HD2 LEU 17 2HD2 LEU 17 -4.225 13.006 4.537 114 3HD2 LEU 17 3HD2 LEU 17 -5.060 14.100 5.639 115 H SER 18 H SER 18 -8.335 11.332 7.256 116 HA SER 18 HA SER 18 -7.836 8.702 6.291 117 1HB SER 18 1HB SER 18 -7.802 9.965 8.837 118 2HB SER 18 2HB SER 18 -8.901 8.585 8.987 119 HG SER 18 HG SER 18 -7.222 7.302 8.023 120 H ARG 19 H ARG 19 -10.831 10.383 6.667 121 HA ARG 19 HA ARG 19 -12.636 8.195 6.964 122 1HB ARG 19 1HB ARG 19 -12.865 10.912 6.855 123 2HB ARG 19 2HB ARG 19 -13.376 10.524 5.213 124 1HG ARG 19 1HG ARG 19 -14.691 8.810 7.227 125 2HG ARG 19 2HG ARG 19 -14.908 10.520 7.586 126 1HD ARG 19 1HD ARG 19 -15.463 9.292 4.862 127 2HD ARG 19 2HD ARG 19 -16.686 9.463 6.137 128 HE ARG 19 HE ARG 19 -15.690 12.008 5.922 129 1HH1 ARG 19 2HH2 ARG 19 -16.980 9.866 3.507 130 2HH1 ARG 19 1HH2 ARG 19 -17.603 11.165 2.515 131 1HH2 ARG 19 2HH1 ARG 19 -16.561 13.679 4.657 132 2HH2 ARG 19 1HH1 ARG 19 -17.394 13.312 3.210 133 H TYR 20 H TYR 20 -10.870 9.420 4.117 134 HA TYR 20 HA TYR 20 -12.293 7.780 2.200 135 1HB TYR 20 1HB TYR 20 -9.432 8.810 2.001 136 2HB TYR 20 2HB TYR 20 -10.520 8.426 0.677 137 HD1 TYR 20 1HD TYR 20 -13.020 9.865 1.474 138 HD2 TYR 20 2HD TYR 20 -8.888 11.070 1.772 139 HE1 TYR 20 1HE TYR 20 -13.720 12.249 1.508 140 HE2 TYR 20 2HE TYR 20 -9.605 13.470 1.770 141 HH TYR 20 HH TYR 20 -12.920 14.477 1.226 142 H TYR 21 H TYR 21 -9.283 7.405 4.059 143 HA TYR 21 HA TYR 21 -8.630 4.826 2.931 144 1HB TYR 21 1HB TYR 21 -7.227 6.735 4.288 145 2HB TYR 21 2HB TYR 21 -7.529 5.633 5.606 146 HD1 TYR 21 1HD TYR 21 -5.165 6.509 3.255 147 HD2 TYR 21 2HD TYR 21 -7.107 2.970 4.789 148 HE1 TYR 21 1HE TYR 21 -3.236 5.119 2.518 149 HE2 TYR 21 2HE TYR 21 -5.211 1.587 4.003 150 HH TYR 21 HH TYR 21 -3.168 1.585 2.975 151 H ALA 22 H ALA 22 -10.101 5.817 6.042 152 HA ALA 22 HA ALA 22 -10.452 3.247 7.197 153 1HB ALA 22 1HB ALA 22 -11.789 5.954 7.581 154 2HB ALA 22 2HB ALA 22 -12.287 4.537 8.507 155 3HB ALA 22 3HB ALA 22 -10.619 5.127 8.635 156 H SER 23 H SER 23 -12.646 5.177 5.069 157 HA SER 23 HA SER 23 -14.742 3.197 5.120 158 1HB SER 23 1HB SER 23 -14.873 5.695 4.422 159 2HB SER 23 2HB SER 23 -14.309 5.133 2.836 160 HG SER 23 HG SER 23 -16.659 5.132 3.179 161 H LEU 24 H LEU 24 -12.164 3.952 2.646 162 HA LEU 24 HA LEU 24 -12.758 1.734 0.991 163 1HB LEU 24 1HB LEU 24 -11.426 3.749 0.419 164 2HB LEU 24 2HB LEU 24 -10.099 3.173 1.407 165 HG LEU 24 HG LEU 24 -11.181 1.336 -0.731 166 1HD1 LEU 24 1HD1 LEU 24 -11.061 3.152 -2.143 167 2HD1 LEU 24 2HD1 LEU 24 -9.732 3.926 -1.252 168 3HD1 LEU 24 3HD1 LEU 24 -9.415 2.516 -2.288 169 1HD2 LEU 24 1HD2 LEU 24 -9.181 0.281 -0.568 170 2HD2 LEU 24 2HD2 LEU 24 -8.248 1.786 -0.386 171 3HD2 LEU 24 3HD2 LEU 24 -9.072 1.075 1.001 172 H ARG 25 H ARG 25 -10.739 1.952 3.868 173 HA ARG 25 HA ARG 25 -9.633 -0.636 3.882 174 1HB ARG 25 1HB ARG 25 -8.745 0.940 5.387 175 2HB ARG 25 2HB ARG 25 -10.319 1.229 6.129 176 1HG ARG 25 1HG ARG 25 -10.297 -0.750 7.345 177 2HG ARG 25 2HG ARG 25 -9.125 -1.534 6.286 178 1HD ARG 25 1HD ARG 25 -8.065 0.890 7.630 179 2HD ARG 25 2HD ARG 25 -8.557 -0.406 8.735 180 HE ARG 25 HE ARG 25 -7.075 -1.595 6.651 181 1HH1 ARG 25 2HH2 ARG 25 -6.440 0.472 9.385 182 2HH1 ARG 25 1HH2 ARG 25 -4.851 -0.153 9.653 183 1HH2 ARG 25 2HH1 ARG 25 -4.989 -2.339 6.931 184 2HH2 ARG 25 1HH1 ARG 25 -4.043 -1.696 8.222 185 H HIS 26 H HIS 26 -12.958 0.318 4.599 186 HA HIS 26 HA HIS 26 -13.686 -2.033 6.037 187 1HB HIS 26 1HB HIS 26 -15.000 0.129 5.732 188 2HB HIS 26 2HB HIS 26 -15.475 -0.464 4.148 189 HD1 HIS 26 1HD HIS 26 -16.892 -2.890 4.155 190 HE1 HIS 26 1HE HIS 26 -18.257 -2.498 8.160 191 H TYR 27 H TYR 27 -14.214 -1.303 2.582 192 HA TYR 27 HA TYR 27 -14.915 -3.936 1.751 193 1HB TYR 27 1HB TYR 27 -15.154 -1.794 0.432 194 2HB TYR 27 2HB TYR 27 -13.428 -1.807 0.148 195 HD1 TYR 27 1HD TYR 27 -12.407 -3.398 -1.427 196 HD2 TYR 27 2HD TYR 27 -16.653 -3.455 -0.662 197 HE1 TYR 27 1HE TYR 27 -12.743 -4.809 -3.434 198 HE2 TYR 27 2HE TYR 27 -16.989 -4.876 -2.693 199 HH TYR 27 HH TYR 27 -14.266 -5.870 -4.767 200 H LEU 28 H LEU 28 -11.663 -2.366 1.770 201 HA LEU 28 HA LEU 28 -10.300 -4.696 0.904 202 1HB LEU 28 1HB LEU 28 -8.737 -3.187 0.649 203 2HB LEU 28 2HB LEU 28 -9.684 -2.033 1.538 204 HG LEU 28 HG LEU 28 -8.713 -3.222 3.636 205 1HD1 LEU 28 1HD1 LEU 28 -6.513 -4.196 3.376 206 2HD1 LEU 28 2HD1 LEU 28 -7.521 -4.960 2.124 207 3HD1 LEU 28 3HD1 LEU 28 -6.410 -3.672 1.676 208 1HD2 LEU 28 1HD2 LEU 28 -6.507 -1.593 2.491 209 2HD2 LEU 28 2HD2 LEU 28 -8.082 -0.828 2.398 210 3HD2 LEU 28 3HD2 LEU 28 -7.464 -1.377 3.962 211 H ASN 29 H ASN 29 -11.580 -4.007 4.048 212 HA ASN 29 HA ASN 29 -10.082 -5.943 5.548 213 1HB ASN 29 1HB ASN 29 -11.803 -3.929 6.252 214 2HB ASN 29 2HB ASN 29 -12.844 -5.300 6.398 215 1HD2 ASN 29 1HD2 ASN 29 -13.019 -5.091 8.680 216 2HD2 ASN 29 2HD2 ASN 29 -11.602 -5.323 9.710 217 H LEU 30 H LEU 30 -13.459 -6.033 4.290 218 HA LEU 30 HA LEU 30 -13.710 -8.864 4.794 219 1HB LEU 30 1HB LEU 30 -15.855 -8.743 3.637 220 2HB LEU 30 2HB LEU 30 -15.702 -7.574 4.919 221 HG LEU 30 HG LEU 30 -14.821 -6.305 2.489 222 1HD1 LEU 30 1HD1 LEU 30 -16.665 -6.402 1.017 223 2HD1 LEU 30 2HD1 LEU 30 -16.203 -8.082 1.338 224 3HD1 LEU 30 3HD1 LEU 30 -17.623 -7.387 2.153 225 1HD2 LEU 30 1HD2 LEU 30 -15.797 -5.183 4.448 226 2HD2 LEU 30 2HD2 LEU 30 -16.676 -4.778 2.961 227 3HD2 LEU 30 3HD2 LEU 30 -17.358 -5.938 4.124 228 H VAL 31 H VAL 31 -12.220 -7.159 2.275 229 HA VAL 31 HA VAL 31 -12.260 -9.396 0.403 230 HB VAL 31 HB VAL 31 -10.884 -6.762 0.439 231 1HG1 VAL 31 1HG1 VAL 31 -10.277 -7.206 -1.969 232 2HG1 VAL 31 2HG1 VAL 31 -9.309 -8.085 -0.781 233 3HG1 VAL 31 3HG1 VAL 31 -10.614 -8.926 -1.665 234 1HG2 VAL 31 1HG2 VAL 31 -12.861 -7.772 -1.624 235 2HG2 VAL 31 2HG2 VAL 31 -13.433 -7.083 -0.103 236 3HG2 VAL 31 3HG2 VAL 31 -12.423 -6.111 -1.164 237 H THR 32 H THR 32 -9.917 -8.015 2.708 238 HA THR 32 HA THR 32 -7.855 -9.888 2.199 239 HB THR 32 HB THR 32 -7.090 -9.351 4.504 240 HG1 THR 32 1HG THR 32 -9.528 -8.106 4.773 241 1HG2 THR 32 1HG2 THR 32 -6.044 -8.124 2.867 242 2HG2 THR 32 2HG2 THR 32 -7.508 -7.269 2.387 243 3HG2 THR 32 3HG2 THR 32 -6.697 -6.846 3.911 244 H ARG 33 H ARG 33 -10.368 -10.007 4.665 245 HA ARG 33 HA ARG 33 -9.618 -12.770 5.423 246 1HB ARG 33 1HB ARG 33 -11.918 -11.024 6.344 247 2HB ARG 33 2HB ARG 33 -11.439 -12.558 7.078 248 1HG ARG 33 1HG ARG 33 -9.755 -11.697 8.250 249 2HG ARG 33 2HG ARG 33 -9.134 -10.716 6.944 250 1HD ARG 33 1HD ARG 33 -10.200 -8.834 7.625 251 2HD ARG 33 2HD ARG 33 -11.702 -9.677 7.972 252 HE ARG 33 HE ARG 33 -11.112 -9.988 10.162 253 1HH1 ARG 33 2HH2 ARG 33 -8.254 -8.877 8.495 254 2HH1 ARG 33 1HH2 ARG 33 -7.311 -8.748 9.961 255 1HH2 ARG 33 2HH1 ARG 33 -9.944 -9.723 12.009 256 2HH2 ARG 33 1HH1 ARG 33 -8.293 -9.195 11.930 257 H GLN 34 H GLN 34 -10.489 -12.370 2.724 258 HA GLN 34 HA GLN 34 -12.730 -14.349 2.619 259 1HB GLN 34 1HB GLN 34 -12.530 -11.703 1.315 260 2HB GLN 34 2HB GLN 34 -12.923 -12.969 0.193 261 1HG GLN 34 1HG GLN 34 -14.489 -12.737 2.787 262 2HG GLN 34 2HG GLN 34 -14.869 -11.728 1.397 263 1HE2 GLN 34 1HE2 GLN 34 -14.348 -15.296 2.066 264 2HE2 GLN 34 2HE2 GLN 34 -15.586 -15.697 0.879 265 H ARG 35 H ARG 35 -9.954 -12.990 0.795 266 HA ARG 35 HA ARG 35 -9.452 -15.735 -0.306 267 1HB ARG 35 1HB ARG 35 -9.808 -13.104 -1.694 268 2HB ARG 35 2HB ARG 35 -8.599 -14.179 -2.361 269 1HG ARG 35 1HG ARG 35 -11.352 -15.315 -1.778 270 2HG ARG 35 2HG ARG 35 -11.103 -14.266 -3.170 271 1HD ARG 35 1HD ARG 35 -10.767 -16.335 -4.110 272 2HD ARG 35 2HD ARG 35 -9.112 -15.793 -3.794 273 HE ARG 35 HE ARG 35 -10.287 -17.421 -1.655 274 1HH1 ARG 35 2HH2 ARG 35 -8.734 -17.699 -4.784 275 2HH1 ARG 35 1HH2 ARG 35 -8.217 -19.336 -4.535 276 1HH2 ARG 35 2HH1 ARG 35 -9.545 -19.527 -1.326 277 2HH2 ARG 35 1HH1 ARG 35 -8.642 -20.320 -2.589 278 H TYR 36 H TYR 36 -8.339 -15.071 1.972 279 HA TYR 36 HA TYR 36 -5.569 -14.185 1.495 280 1HB TYR 36 1HB TYR 36 -7.348 -14.076 3.698 281 2HB TYR 36 2HB TYR 36 -6.180 -15.260 4.168 282 HD1 TYR 36 1HD TYR 36 -4.535 -14.420 5.522 283 HD2 TYR 36 2HD TYR 36 -6.004 -11.951 2.312 284 HE1 TYR 36 1HE TYR 36 -2.939 -12.607 6.179 285 HE2 TYR 36 2HE TYR 36 -4.387 -10.161 2.943 286 HH TYR 36 HH TYR 36 -2.124 -10.078 4.204 287 1HN NH2 37 NH1 NHE 37 -7.078 -17.240 2.867 288 2HN NH2 37 NH2 NHE 37 -5.633 -18.160 2.478 Start of MODEL 4 1 1H TYR 1 1H TYR 1 -20.580 24.669 3.250 2 2H TYR 1 2H TYR 1 -19.960 26.101 2.712 3 3H TYR 1 3H TYR 1 -20.864 25.155 1.706 4 HA TYR 1 HA TYR 1 -18.220 25.178 1.714 5 1HB TYR 1 1HB TYR 1 -19.183 23.129 3.710 6 2HB TYR 1 2HB TYR 1 -17.741 22.827 2.752 7 HD1 TYR 1 1HD TYR 1 -16.044 24.907 2.601 8 HD2 TYR 1 2HD TYR 1 -18.747 24.058 5.870 9 HE1 TYR 1 1HE TYR 1 -14.608 26.214 4.123 10 HE2 TYR 1 2HE TYR 1 -17.279 25.372 7.395 11 HH TYR 1 HH TYR 1 -14.336 27.018 6.239 12 HA PRO 2 HA PRO 2 -20.281 22.820 -1.592 13 1HB PRO 2 1HB PRO 2 -19.011 24.094 -3.701 14 2HB PRO 2 2HB PRO 2 -20.534 24.623 -2.949 15 1HG PRO 2 1HG PRO 2 -17.814 25.824 -2.644 16 2HG PRO 2 2HG PRO 2 -19.423 26.576 -2.460 17 1HD PRO 2 1HD PRO 2 -17.672 25.644 -0.405 18 2HD PRO 2 2HD PRO 2 -19.355 26.224 -0.205 19 H ALA 3 H ALA 3 -19.501 20.896 -2.196 20 HA ALA 3 HA ALA 3 -16.770 20.077 -1.731 21 1HB ALA 3 1HB ALA 3 -17.916 18.043 -3.197 22 2HB ALA 3 2HB ALA 3 -18.038 18.231 -1.442 23 3HB ALA 3 3HB ALA 3 -19.348 18.813 -2.497 24 H LYS 4 H LYS 4 -15.296 21.174 -2.987 25 HA LYS 4 HA LYS 4 -15.069 20.252 -5.732 26 1HB LYS 4 1HB LYS 4 -15.113 22.391 -6.817 27 2HB LYS 4 2HB LYS 4 -16.551 22.247 -5.870 28 1HG LYS 4 1HG LYS 4 -14.682 23.555 -4.146 29 2HG LYS 4 2HG LYS 4 -14.381 24.216 -5.744 30 1HD LYS 4 1HD LYS 4 -17.112 24.322 -5.716 31 2HD LYS 4 2HD LYS 4 -16.778 24.407 -3.985 32 1HE LYS 4 1HE LYS 4 -15.563 26.243 -6.109 33 2HE LYS 4 2HE LYS 4 -17.042 26.609 -5.214 34 1HZ LYS 4 1HZ LYS 4 -15.513 26.223 -3.161 35 2HZ LYS 4 2HZ LYS 4 -14.273 26.557 -4.171 36 3HZ LYS 4 3HZ LYS 4 -15.414 27.655 -3.983 37 HA PRO 5 HA PRO 5 -10.776 20.735 -4.645 38 1HB PRO 5 1HB PRO 5 -9.542 21.096 -7.088 39 2HB PRO 5 2HB PRO 5 -10.155 19.530 -6.495 40 1HG PRO 5 1HG PRO 5 -11.331 21.344 -8.559 41 2HG PRO 5 2HG PRO 5 -11.481 19.569 -8.384 42 1HD PRO 5 1HD PRO 5 -13.352 21.554 -7.611 43 2HD PRO 5 2HD PRO 5 -13.433 19.815 -7.203 44 H GLU 6 H GLU 6 -9.649 22.406 -3.805 45 HA GLU 6 HA GLU 6 -8.981 24.765 -5.213 46 1HB GLU 6 1HB GLU 6 -11.463 24.896 -3.657 47 2HB GLU 6 2HB GLU 6 -10.229 25.886 -2.877 48 1HG GLU 6 1HG GLU 6 -9.750 27.001 -5.068 49 2HG GLU 6 2HG GLU 6 -11.067 26.084 -5.800 50 H ALA 7 H ALA 7 -7.529 26.037 -4.010 51 HA ALA 7 HA ALA 7 -5.683 26.374 -2.835 52 1HB ALA 7 1HB ALA 7 -7.301 26.532 -0.968 53 2HB ALA 7 2HB ALA 7 -7.040 24.814 -0.606 54 3HB ALA 7 3HB ALA 7 -5.724 25.972 -0.411 55 HA PRO 8 HA PRO 8 -3.051 22.806 -3.331 56 1HB PRO 8 1HB PRO 8 -0.896 23.351 -1.640 57 2HB PRO 8 2HB PRO 8 -1.157 24.046 -3.260 58 1HG PRO 8 1HG PRO 8 -1.522 25.320 -0.593 59 2HG PRO 8 2HG PRO 8 -1.189 26.070 -2.183 60 1HD PRO 8 1HD PRO 8 -3.676 25.885 -0.828 61 2HD PRO 8 2HD PRO 8 -3.414 26.462 -2.503 62 H GLY 9 H GLY 9 -1.652 21.210 -1.809 63 1HA GLY 9 1HA GLY 9 -3.435 19.687 -0.194 64 2HA GLY 9 2HA GLY 9 -1.673 19.542 -0.218 65 H GLU 10 H GLU 10 -3.109 19.145 2.144 66 HA GLU 10 HA GLU 10 -1.973 21.161 3.897 67 1HB GLU 10 1HB GLU 10 -4.230 22.108 3.114 68 2HB GLU 10 2HB GLU 10 -4.993 20.729 3.891 69 1HG GLU 10 1HG GLU 10 -5.111 22.037 5.710 70 2HG GLU 10 2HG GLU 10 -3.412 21.687 5.956 71 H ASP 11 H ASP 11 -1.301 20.094 5.672 72 HA ASP 11 HA ASP 11 -2.373 17.414 6.402 73 1HB ASP 11 1HB ASP 11 0.144 18.946 7.111 74 2HB ASP 11 2HB ASP 11 -0.436 17.621 8.123 75 H ALA 12 H ALA 12 -4.352 18.039 7.180 76 HA ALA 12 HA ALA 12 -4.343 19.475 9.802 77 1HB ALA 12 1HB ALA 12 -5.636 20.798 8.356 78 2HB ALA 12 2HB ALA 12 -6.410 19.401 7.581 79 3HB ALA 12 3HB ALA 12 -6.838 19.854 9.235 80 H SER 13 H SER 13 -6.495 18.718 11.017 81 HA SER 13 HA SER 13 -6.050 16.187 12.116 82 1HB SER 13 1HB SER 13 -7.351 17.925 13.216 83 2HB SER 13 2HB SER 13 -8.608 17.828 11.967 84 HG SER 13 HG SER 13 -9.427 16.549 13.455 85 HA PRO 14 HA PRO 14 -7.649 13.420 9.040 86 1HB PRO 14 1HB PRO 14 -7.990 11.097 10.502 87 2HB PRO 14 2HB PRO 14 -6.419 11.772 9.999 88 1HG PRO 14 1HG PRO 14 -7.764 11.908 12.687 89 2HG PRO 14 2HG PRO 14 -6.022 11.743 12.288 90 1HD PRO 14 1HD PRO 14 -7.308 14.108 13.011 91 2HD PRO 14 2HD PRO 14 -5.754 14.020 12.130 92 H GLU 15 H GLU 15 -9.502 14.997 9.131 93 HA GLU 15 HA GLU 15 -12.096 13.632 9.799 94 1HB GLU 15 1HB GLU 15 -11.494 16.612 9.749 95 2HB GLU 15 2HB GLU 15 -13.034 15.847 10.134 96 1HG GLU 15 1HG GLU 15 -11.394 14.505 11.884 97 2HG GLU 15 2HG GLU 15 -10.523 16.030 11.725 98 H GLU 16 H GLU 16 -10.463 13.592 7.339 99 HA GLU 16 HA GLU 16 -12.581 13.494 5.451 100 1HB GLU 16 1HB GLU 16 -11.161 16.076 5.527 101 2HB GLU 16 2HB GLU 16 -10.977 15.274 3.965 102 1HG GLU 16 1HG GLU 16 -13.567 14.855 4.127 103 2HG GLU 16 2HG GLU 16 -13.550 16.145 5.339 104 H LEU 17 H LEU 17 -8.968 14.094 5.368 105 HA LEU 17 HA LEU 17 -8.459 12.425 3.206 106 1HB LEU 17 1HB LEU 17 -6.735 13.809 3.651 107 2HB LEU 17 2HB LEU 17 -6.945 13.758 5.387 108 HG LEU 17 HG LEU 17 -5.827 11.728 5.624 109 1HD1 LEU 17 1HD1 LEU 17 -5.875 10.157 4.000 110 2HD1 LEU 17 2HD1 LEU 17 -6.253 11.340 2.736 111 3HD1 LEU 17 3HD1 LEU 17 -4.575 11.027 3.193 112 1HD2 LEU 17 1HD2 LEU 17 -4.363 13.769 3.965 113 2HD2 LEU 17 2HD2 LEU 17 -4.346 13.500 5.724 114 3HD2 LEU 17 3HD2 LEU 17 -3.533 12.354 4.653 115 H SER 18 H SER 18 -7.841 11.567 6.630 116 HA SER 18 HA SER 18 -7.568 8.780 6.003 117 1HB SER 18 1HB SER 18 -7.566 10.442 8.425 118 2HB SER 18 2HB SER 18 -8.268 8.837 8.704 119 HG SER 18 HG SER 18 -6.377 7.963 7.716 120 H ARG 19 H ARG 19 -10.382 10.733 6.424 121 HA ARG 19 HA ARG 19 -12.279 8.756 7.263 122 1HB ARG 19 1HB ARG 19 -12.294 11.465 6.890 123 2HB ARG 19 2HB ARG 19 -13.100 10.975 5.412 124 1HG ARG 19 1HG ARG 19 -14.188 9.687 7.868 125 2HG ARG 19 2HG ARG 19 -14.210 11.444 7.894 126 1HD ARG 19 1HD ARG 19 -16.198 11.189 6.911 127 2HD ARG 19 2HD ARG 19 -15.235 11.153 5.426 128 HE ARG 19 HE ARG 19 -15.310 8.510 6.153 129 1HH1 ARG 19 2HH2 ARG 19 -17.789 10.911 5.574 130 2HH1 ARG 19 1HH2 ARG 19 -19.050 9.746 5.277 131 1HH2 ARG 19 2HH1 ARG 19 -16.926 7.019 5.720 132 2HH2 ARG 19 1HH1 ARG 19 -18.510 7.558 5.233 133 H TYR 20 H TYR 20 -10.873 9.576 4.132 134 HA TYR 20 HA TYR 20 -12.581 7.863 2.532 135 1HB TYR 20 1HB TYR 20 -9.743 8.678 1.905 136 2HB TYR 20 2HB TYR 20 -11.021 8.276 0.777 137 HD1 TYR 20 1HD TYR 20 -13.278 10.015 1.758 138 HD2 TYR 20 2HD TYR 20 -9.067 10.832 1.377 139 HE1 TYR 20 1HE TYR 20 -13.759 12.462 1.728 140 HE2 TYR 20 2HE TYR 20 -9.566 13.279 1.299 141 HH TYR 20 HH TYR 20 -12.726 14.775 1.804 142 H TYR 21 H TYR 21 -9.295 7.501 3.896 143 HA TYR 21 HA TYR 21 -8.830 4.835 3.033 144 1HB TYR 21 1HB TYR 21 -7.286 6.736 4.089 145 2HB TYR 21 2HB TYR 21 -7.612 5.897 5.580 146 HD1 TYR 21 1HD TYR 21 -6.668 3.657 6.011 147 HD2 TYR 21 2HD TYR 21 -6.088 5.626 2.216 148 HE1 TYR 21 1HE TYR 21 -4.827 2.059 5.449 149 HE2 TYR 21 2HE TYR 21 -4.272 4.024 1.657 150 HH TYR 21 HH TYR 21 -2.834 2.419 2.557 151 H ALA 22 H ALA 22 -10.059 6.038 6.164 152 HA ALA 22 HA ALA 22 -10.456 3.506 7.415 153 1HB ALA 22 1HB ALA 22 -10.881 4.945 9.091 154 2HB ALA 22 2HB ALA 22 -11.135 6.296 7.986 155 3HB ALA 22 3HB ALA 22 -12.479 5.247 8.384 156 H SER 23 H SER 23 -12.431 5.177 5.020 157 HA SER 23 HA SER 23 -14.674 3.328 5.274 158 1HB SER 23 1HB SER 23 -14.236 5.862 4.052 159 2HB SER 23 2HB SER 23 -14.579 4.758 2.727 160 HG SER 23 HG SER 23 -16.130 4.651 5.074 161 H LEU 24 H LEU 24 -11.956 3.815 2.944 162 HA LEU 24 HA LEU 24 -12.603 1.532 1.356 163 1HB LEU 24 1HB LEU 24 -10.696 3.646 1.355 164 2HB LEU 24 2HB LEU 24 -9.740 2.194 1.429 165 HG LEU 24 HG LEU 24 -10.166 3.061 -0.838 166 1HD1 LEU 24 1HD1 LEU 24 -10.002 0.461 -0.154 167 2HD1 LEU 24 2HD1 LEU 24 -11.587 0.428 -0.938 168 3HD1 LEU 24 3HD1 LEU 24 -10.173 1.015 -1.821 169 1HD2 LEU 24 1HD2 LEU 24 -12.571 3.810 -0.274 170 2HD2 LEU 24 2HD2 LEU 24 -12.268 3.156 -1.889 171 3HD2 LEU 24 3HD2 LEU 24 -13.055 2.154 -0.670 172 H ARG 25 H ARG 25 -10.674 1.842 4.270 173 HA ARG 25 HA ARG 25 -9.654 -0.766 4.522 174 1HB ARG 25 1HB ARG 25 -8.960 0.938 6.014 175 2HB ARG 25 2HB ARG 25 -10.598 1.158 6.622 176 1HG ARG 25 1HG ARG 25 -10.592 -0.988 7.712 177 2HG ARG 25 2HG ARG 25 -9.141 -1.489 6.849 178 1HD ARG 25 1HD ARG 25 -8.485 0.889 8.330 179 2HD ARG 25 2HD ARG 25 -9.382 -0.167 9.407 180 HE ARG 25 HE ARG 25 -6.709 -0.577 8.362 181 1HH1 ARG 25 2HH2 ARG 25 -9.487 -2.377 9.510 182 2HH1 ARG 25 1HH2 ARG 25 -8.573 -3.801 9.890 183 1HH2 ARG 25 2HH1 ARG 25 -5.549 -2.438 8.830 184 2HH2 ARG 25 1HH1 ARG 25 -6.348 -3.803 9.550 185 H HIS 26 H HIS 26 -13.030 0.205 4.684 186 HA HIS 26 HA HIS 26 -13.926 -2.114 6.151 187 1HB HIS 26 1HB HIS 26 -15.115 0.127 5.839 188 2HB HIS 26 2HB HIS 26 -15.547 -0.409 4.225 189 HD1 HIS 26 1HD HIS 26 -17.130 -2.701 4.082 190 HE1 HIS 26 1HE HIS 26 -18.616 -2.376 8.058 191 H TYR 27 H TYR 27 -14.331 -1.270 2.679 192 HA TYR 27 HA TYR 27 -15.133 -3.836 1.776 193 1HB TYR 27 1HB TYR 27 -15.256 -1.704 0.487 194 2HB TYR 27 2HB TYR 27 -13.525 -1.757 0.254 195 HD1 TYR 27 1HD TYR 27 -16.681 -3.701 -0.397 196 HD2 TYR 27 2HD TYR 27 -12.603 -2.969 -1.579 197 HE1 TYR 27 1HE TYR 27 -17.013 -5.103 -2.442 198 HE2 TYR 27 2HE TYR 27 -12.944 -4.358 -3.604 199 HH TYR 27 HH TYR 27 -14.409 -5.743 -4.746 200 H LEU 28 H LEU 28 -11.818 -2.428 1.915 201 HA LEU 28 HA LEU 28 -10.556 -4.799 1.004 202 1HB LEU 28 1HB LEU 28 -8.846 -3.440 0.845 203 2HB LEU 28 2HB LEU 28 -9.781 -2.207 1.624 204 HG LEU 28 HG LEU 28 -9.007 -3.436 3.827 205 1HD1 LEU 28 1HD1 LEU 28 -7.730 -5.150 2.253 206 2HD1 LEU 28 2HD1 LEU 28 -6.519 -3.890 2.127 207 3HD1 LEU 28 3HD1 LEU 28 -6.921 -4.562 3.721 208 1HD2 LEU 28 1HD2 LEU 28 -7.533 -1.737 4.240 209 2HD2 LEU 28 2HD2 LEU 28 -6.801 -1.763 2.623 210 3HD2 LEU 28 3HD2 LEU 28 -8.386 -1.033 2.851 211 H ASN 29 H ASN 29 -11.967 -4.258 4.084 212 HA ASN 29 HA ASN 29 -10.542 -6.340 5.536 213 1HB ASN 29 1HB ASN 29 -12.157 -4.220 6.289 214 2HB ASN 29 2HB ASN 29 -13.235 -5.553 6.435 215 1HD2 ASN 29 1HD2 ASN 29 -13.320 -6.126 8.569 216 2HD2 ASN 29 2HD2 ASN 29 -11.900 -6.148 9.609 217 H LEU 30 H LEU 30 -13.823 -6.045 4.083 218 HA LEU 30 HA LEU 30 -14.341 -8.846 4.556 219 1HB LEU 30 1HB LEU 30 -16.461 -8.555 3.445 220 2HB LEU 30 2HB LEU 30 -16.162 -7.410 4.731 221 HG LEU 30 HG LEU 30 -15.242 -6.095 2.400 222 1HD1 LEU 30 1HD1 LEU 30 -16.415 -7.800 1.040 223 2HD1 LEU 30 2HD1 LEU 30 -17.943 -7.332 1.823 224 3HD1 LEU 30 3HD1 LEU 30 -17.043 -6.160 0.823 225 1HD2 LEU 30 1HD2 LEU 30 -16.254 -4.908 4.154 226 2HD2 LEU 30 2HD2 LEU 30 -17.342 -4.706 2.767 227 3HD2 LEU 30 3HD2 LEU 30 -17.749 -5.844 4.076 228 H VAL 31 H VAL 31 -12.619 -7.234 2.183 229 HA VAL 31 HA VAL 31 -12.741 -9.351 0.195 230 HB VAL 31 HB VAL 31 -11.211 -6.812 0.440 231 1HG1 VAL 31 1HG1 VAL 31 -11.137 -8.689 -1.945 232 2HG1 VAL 31 2HG1 VAL 31 -10.476 -7.041 -1.889 233 3HG1 VAL 31 3HG1 VAL 31 -9.772 -8.303 -0.869 234 1HG2 VAL 31 1HG2 VAL 31 -13.782 -6.922 -0.189 235 2HG2 VAL 31 2HG2 VAL 31 -12.684 -5.897 -1.103 236 3HG2 VAL 31 3HG2 VAL 31 -13.194 -7.467 -1.761 237 H THR 32 H THR 32 -10.448 -8.309 2.755 238 HA THR 32 HA THR 32 -8.379 -10.147 2.014 239 HB THR 32 HB THR 32 -7.655 -9.711 4.432 240 HG1 THR 32 1HG THR 32 -8.818 -7.547 4.915 241 1HG2 THR 32 1HG2 THR 32 -7.773 -7.741 2.192 242 2HG2 THR 32 2HG2 THR 32 -7.322 -7.104 3.783 243 3HG2 THR 32 3HG2 THR 32 -6.376 -8.413 3.057 244 H ARG 33 H ARG 33 -10.985 -10.368 4.326 245 HA ARG 33 HA ARG 33 -10.477 -12.848 5.561 246 1HB ARG 33 1HB ARG 33 -12.876 -13.146 5.840 247 2HB ARG 33 2HB ARG 33 -12.446 -11.454 6.084 248 1HG ARG 33 1HG ARG 33 -13.853 -10.806 4.485 249 2HG ARG 33 2HG ARG 33 -13.079 -11.791 3.277 250 1HD ARG 33 1HD ARG 33 -15.246 -12.519 3.198 251 2HD ARG 33 2HD ARG 33 -14.502 -13.749 4.243 252 HE ARG 33 HE ARG 33 -15.414 -11.782 5.972 253 1HH1 ARG 33 2HH2 ARG 33 -17.018 -13.625 3.494 254 2HH1 ARG 33 1HH2 ARG 33 -18.586 -13.547 4.256 255 1HH2 ARG 33 2HH1 ARG 33 -17.429 -11.758 6.997 256 2HH2 ARG 33 1HH1 ARG 33 -18.793 -12.485 6.204 257 H GLN 34 H GLN 34 -11.222 -12.424 2.220 258 HA GLN 34 HA GLN 34 -11.243 -15.374 1.741 259 1HB GLN 34 1HB GLN 34 -12.850 -13.135 0.471 260 2HB GLN 34 2HB GLN 34 -12.620 -14.680 -0.350 261 1HG GLN 34 1HG GLN 34 -13.613 -14.738 2.477 262 2HG GLN 34 2HG GLN 34 -14.718 -14.268 1.186 263 1HE2 GLN 34 1HE2 GLN 34 -15.796 -15.990 0.123 264 2HE2 GLN 34 2HE2 GLN 34 -15.152 -17.646 0.196 265 H ARG 35 H ARG 35 -8.978 -13.633 2.015 266 HA ARG 35 HA ARG 35 -7.643 -14.314 -0.536 267 1HB ARG 35 1HB ARG 35 -8.498 -11.688 -0.106 268 2HB ARG 35 2HB ARG 35 -6.840 -11.634 0.472 269 1HG ARG 35 1HG ARG 35 -6.261 -12.853 -1.778 270 2HG ARG 35 2HG ARG 35 -7.902 -12.382 -2.272 271 1HD ARG 35 1HD ARG 35 -7.333 -9.998 -1.761 272 2HD ARG 35 2HD ARG 35 -5.694 -10.518 -1.306 273 HE ARG 35 HE ARG 35 -6.516 -11.335 -4.004 274 1HH1 ARG 35 2HH2 ARG 35 -4.813 -8.801 -2.221 275 2HH1 ARG 35 1HH2 ARG 35 -4.006 -8.179 -3.649 276 1HH2 ARG 35 2HH1 ARG 35 -5.542 -10.509 -5.752 277 2HH2 ARG 35 1HH1 ARG 35 -4.491 -9.098 -5.597 278 H TYR 36 H TYR 36 -7.138 -12.822 2.662 279 HA TYR 36 HA TYR 36 -4.371 -13.785 2.845 280 1HB TYR 36 1HB TYR 36 -5.755 -11.504 3.694 281 2HB TYR 36 2HB TYR 36 -5.543 -12.392 5.182 282 HD1 TYR 36 1HD TYR 36 -3.042 -13.404 5.498 283 HD2 TYR 36 2HD TYR 36 -4.057 -10.063 2.961 284 HE1 TYR 36 1HE TYR 36 -0.674 -12.630 5.552 285 HE2 TYR 36 2HE TYR 36 -1.699 -9.292 3.035 286 HH TYR 36 HH TYR 36 0.564 -10.085 3.523 287 1HN NH2 37 NH1 NHE 37 -6.505 -15.866 2.861 288 2HN NH2 37 NH2 NHE 37 -6.451 -16.584 4.482 Start of MODEL 5 1 1H TYR 1 1H TYR 1 17.932 31.810 2.743 2 2H TYR 1 2H TYR 1 19.422 31.247 2.360 3 3H TYR 1 3H TYR 1 19.251 32.791 2.907 4 HA TYR 1 HA TYR 1 17.617 32.823 0.821 5 1HB TYR 1 1HB TYR 1 20.182 33.975 1.466 6 2HB TYR 1 2HB TYR 1 20.153 33.554 -0.238 7 HD1 TYR 1 1HD TYR 1 18.172 34.329 -1.700 8 HD2 TYR 1 2HD TYR 1 19.083 35.925 2.218 9 HE1 TYR 1 1HE TYR 1 16.983 36.433 -2.276 10 HE2 TYR 1 2HE TYR 1 17.888 38.021 1.626 11 HH TYR 1 HH TYR 1 16.844 38.732 -1.624 12 HA PRO 2 HA PRO 2 20.212 30.087 -2.034 13 1HB PRO 2 1HB PRO 2 22.329 28.572 -1.005 14 2HB PRO 2 2HB PRO 2 22.467 30.179 -1.770 15 1HG PRO 2 1HG PRO 2 22.667 29.455 1.108 16 2HG PRO 2 2HG PRO 2 23.317 30.875 0.240 17 1HD PRO 2 1HD PRO 2 20.987 30.718 1.848 18 2HD PRO 2 2HD PRO 2 21.541 32.110 0.872 19 H ALA 3 H ALA 3 20.539 27.617 -2.354 20 HA ALA 3 HA ALA 3 18.350 26.129 -1.291 21 1HB ALA 3 1HB ALA 3 20.108 24.212 -2.187 22 2HB ALA 3 2HB ALA 3 19.002 25.123 -3.222 23 3HB ALA 3 3HB ALA 3 20.700 25.628 -3.064 24 H LYS 4 H LYS 4 18.561 24.058 -0.084 25 HA LYS 4 HA LYS 4 20.743 23.824 1.804 26 1HB LYS 4 1HB LYS 4 19.423 24.242 3.832 27 2HB LYS 4 2HB LYS 4 19.437 25.651 2.790 28 1HG LYS 4 1HG LYS 4 17.099 24.367 1.958 29 2HG LYS 4 2HG LYS 4 17.194 23.903 3.642 30 1HD LYS 4 1HD LYS 4 16.120 25.842 4.020 31 2HD LYS 4 2HD LYS 4 17.701 26.603 3.889 32 1HE LYS 4 1HE LYS 4 17.165 27.638 1.904 33 2HE LYS 4 2HE LYS 4 16.488 26.152 1.241 34 1HZ LYS 4 1HZ LYS 4 14.711 27.682 1.481 35 2HZ LYS 4 2HZ LYS 4 14.505 26.496 2.608 36 3HZ LYS 4 3HZ LYS 4 15.064 27.991 3.059 37 HA PRO 5 HA PRO 5 19.191 19.653 1.660 38 1HB PRO 5 1HB PRO 5 20.273 18.545 3.947 39 2HB PRO 5 2HB PRO 5 21.189 18.933 2.471 40 1HG PRO 5 1HG PRO 5 21.137 20.415 5.063 41 2HG PRO 5 2HG PRO 5 22.440 20.291 3.848 42 1HD PRO 5 1HD PRO 5 20.605 22.427 4.198 43 2HD PRO 5 2HD PRO 5 21.733 22.204 2.835 44 H GLU 6 H GLU 6 17.047 20.675 1.866 45 HA GLU 6 HA GLU 6 15.678 20.587 4.415 46 1HB GLU 6 1HB GLU 6 15.129 21.641 1.845 47 2HB GLU 6 2HB GLU 6 13.892 20.402 2.081 48 1HG GLU 6 1HG GLU 6 13.086 21.421 4.078 49 2HG GLU 6 2HG GLU 6 14.536 22.394 4.291 50 H ALA 7 H ALA 7 15.307 18.808 5.509 51 HA ALA 7 HA ALA 7 14.623 16.280 4.080 52 1HB ALA 7 1HB ALA 7 15.842 15.052 5.614 53 2HB ALA 7 2HB ALA 7 16.874 16.462 5.341 54 3HB ALA 7 3HB ALA 7 15.902 16.361 6.815 55 HA PRO 8 HA PRO 8 10.958 17.680 6.567 56 1HB PRO 8 1HB PRO 8 9.036 17.008 4.669 57 2HB PRO 8 2HB PRO 8 9.821 18.604 4.817 58 1HG PRO 8 1HG PRO 8 10.298 16.470 2.791 59 2HG PRO 8 2HG PRO 8 10.564 18.234 2.679 60 1HD PRO 8 1HD PRO 8 12.519 16.226 3.156 61 2HD PRO 8 2HD PRO 8 12.735 17.997 3.275 62 H GLY 9 H GLY 9 10.288 16.269 8.020 63 1HA GLY 9 1HA GLY 9 10.704 13.429 7.806 64 2HA GLY 9 2HA GLY 9 9.879 14.265 9.132 65 H GLU 10 H GLU 10 7.577 14.422 9.097 66 HA GLU 10 HA GLU 10 6.058 13.614 6.757 67 1HB GLU 10 1HB GLU 10 6.776 11.627 8.733 68 2HB GLU 10 2HB GLU 10 5.049 11.902 8.847 69 1HG GLU 10 1HG GLU 10 6.410 11.446 6.165 70 2HG GLU 10 2HG GLU 10 5.947 10.105 7.188 71 H ASP 11 H ASP 11 4.583 15.157 6.675 72 HA ASP 11 HA ASP 11 3.153 16.044 9.136 73 1HB ASP 11 1HB ASP 11 4.790 17.675 7.305 74 2HB ASP 11 2HB ASP 11 3.131 18.234 7.376 75 H ALA 12 H ALA 12 1.381 14.830 8.787 76 HA ALA 12 HA ALA 12 -0.519 15.737 6.776 77 1HB ALA 12 1HB ALA 12 0.201 14.220 5.250 78 2HB ALA 12 2HB ALA 12 0.952 13.153 6.448 79 3HB ALA 12 3HB ALA 12 -0.805 13.104 6.180 80 H SER 13 H SER 13 -1.416 16.452 8.790 81 HA SER 13 HA SER 13 -2.183 14.631 10.863 82 1HB SER 13 1HB SER 13 -1.933 17.190 10.944 83 2HB SER 13 2HB SER 13 -3.568 17.266 10.295 84 HG SER 13 HG SER 13 -4.333 16.450 12.132 85 HA PRO 14 HA PRO 14 -5.803 12.902 8.885 86 1HB PRO 14 1HB PRO 14 -7.187 11.915 11.062 87 2HB PRO 14 2HB PRO 14 -5.746 11.145 10.334 88 1HG PRO 14 1HG PRO 14 -5.958 12.724 12.867 89 2HG PRO 14 2HG PRO 14 -4.807 11.424 12.433 90 1HD PRO 14 1HD PRO 14 -4.350 14.216 12.386 91 2HD PRO 14 2HD PRO 14 -3.284 12.965 11.687 92 H GLU 15 H GLU 15 -7.466 13.957 8.058 93 HA GLU 15 HA GLU 15 -9.582 15.245 9.467 94 1HB GLU 15 1HB GLU 15 -9.199 17.521 8.711 95 2HB GLU 15 2HB GLU 15 -7.931 17.010 9.798 96 1HG GLU 15 1HG GLU 15 -6.746 16.399 7.392 97 2HG GLU 15 2HG GLU 15 -7.804 17.715 6.896 98 H GLU 16 H GLU 16 -10.818 13.930 8.199 99 HA GLU 16 HA GLU 16 -12.197 13.459 6.413 100 1HB GLU 16 1HB GLU 16 -11.560 16.069 5.903 101 2HB GLU 16 2HB GLU 16 -10.918 15.292 4.452 102 1HG GLU 16 1HG GLU 16 -13.169 14.176 4.186 103 2HG GLU 16 2HG GLU 16 -13.762 15.131 5.550 104 H LEU 17 H LEU 17 -8.733 13.849 5.406 105 HA LEU 17 HA LEU 17 -8.649 11.974 3.336 106 1HB LEU 17 1HB LEU 17 -6.713 13.151 3.457 107 2HB LEU 17 2HB LEU 17 -6.728 13.234 5.214 108 HG LEU 17 HG LEU 17 -5.891 11.103 5.489 109 1HD1 LEU 17 1HD1 LEU 17 -6.255 9.401 4.050 110 2HD1 LEU 17 2HD1 LEU 17 -6.709 10.510 2.751 111 3HD1 LEU 17 3HD1 LEU 17 -5.023 10.041 2.976 112 1HD2 LEU 17 1HD2 LEU 17 -3.760 11.679 5.190 113 2HD2 LEU 17 2HD2 LEU 17 -3.895 11.807 3.428 114 3HD2 LEU 17 3HD2 LEU 17 -4.403 13.153 4.450 115 H SER 18 H SER 18 -7.973 11.364 6.806 116 HA SER 18 HA SER 18 -7.746 8.570 6.515 117 1HB SER 18 1HB SER 18 -8.056 8.312 8.843 118 2HB SER 18 2HB SER 18 -7.191 9.845 8.606 119 HG SER 18 HG SER 18 -9.369 10.826 8.753 120 H ARG 19 H ARG 19 -10.673 10.503 6.644 121 HA ARG 19 HA ARG 19 -12.558 8.374 7.095 122 1HB ARG 19 1HB ARG 19 -12.688 11.122 7.012 123 2HB ARG 19 2HB ARG 19 -13.315 10.756 5.415 124 1HG ARG 19 1HG ARG 19 -14.567 9.085 7.521 125 2HG ARG 19 2HG ARG 19 -14.687 10.808 7.859 126 1HD ARG 19 1HD ARG 19 -16.625 10.252 6.663 127 2HD ARG 19 2HD ARG 19 -15.602 11.150 5.526 128 HE ARG 19 HE ARG 19 -14.938 8.516 5.022 129 1HH1 ARG 19 2HH2 ARG 19 -17.991 10.220 5.006 130 2HH1 ARG 19 1HH2 ARG 19 -18.808 9.010 4.054 131 1HH2 ARG 19 2HH1 ARG 19 -15.983 7.016 3.715 132 2HH2 ARG 19 1HH1 ARG 19 -17.636 7.271 3.279 133 H TYR 20 H TYR 20 -10.694 9.292 4.303 134 HA TYR 20 HA TYR 20 -12.389 7.866 2.383 135 1HB TYR 20 1HB TYR 20 -9.537 8.845 2.036 136 2HB TYR 20 2HB TYR 20 -10.707 8.508 0.787 137 HD1 TYR 20 1HD TYR 20 -9.043 11.002 1.018 138 HD2 TYR 20 2HD TYR 20 -13.002 10.151 2.522 139 HE1 TYR 20 1HE TYR 20 -9.598 13.424 1.003 140 HE2 TYR 20 2HE TYR 20 -13.525 12.568 2.538 141 HH TYR 20 HH TYR 20 -12.641 14.964 2.030 142 H TYR 21 H TYR 21 -9.249 7.442 4.031 143 HA TYR 21 HA TYR 21 -8.755 4.820 2.922 144 1HB TYR 21 1HB TYR 21 -7.205 6.706 4.152 145 2HB TYR 21 2HB TYR 21 -7.414 5.579 5.477 146 HD1 TYR 21 1HD TYR 21 -6.239 5.954 1.958 147 HD2 TYR 21 2HD TYR 21 -6.282 3.407 5.433 148 HE1 TYR 21 1HE TYR 21 -4.411 4.583 0.971 149 HE2 TYR 21 2HE TYR 21 -4.447 2.042 4.461 150 HH TYR 21 HH TYR 21 -2.940 1.875 2.773 151 H ALA 22 H ALA 22 -9.974 5.883 6.123 152 HA ALA 22 HA ALA 22 -10.204 3.313 7.299 153 1HB ALA 22 1HB ALA 22 -12.144 5.515 8.028 154 2HB ALA 22 2HB ALA 22 -11.195 4.441 9.076 155 3HB ALA 22 3HB ALA 22 -10.416 5.801 8.294 156 H SER 23 H SER 23 -12.435 5.160 5.266 157 HA SER 23 HA SER 23 -14.632 3.268 5.448 158 1HB SER 23 1HB SER 23 -14.703 5.768 4.828 159 2HB SER 23 2HB SER 23 -14.196 5.265 3.199 160 HG SER 23 HG SER 23 -16.092 3.826 3.307 161 H LEU 24 H LEU 24 -12.088 3.996 2.937 162 HA LEU 24 HA LEU 24 -12.856 1.864 1.224 163 1HB LEU 24 1HB LEU 24 -11.566 3.899 0.671 164 2HB LEU 24 2HB LEU 24 -10.145 3.265 1.485 165 HG LEU 24 HG LEU 24 -11.512 1.618 -0.644 166 1HD1 LEU 24 1HD1 LEU 24 -10.712 2.753 -2.476 167 2HD1 LEU 24 2HD1 LEU 24 -11.141 4.109 -1.436 168 3HD1 LEU 24 3HD1 LEU 24 -9.452 3.622 -1.572 169 1HD2 LEU 24 1HD2 LEU 24 -9.099 1.334 0.834 170 2HD2 LEU 24 2HD2 LEU 24 -9.660 0.353 -0.531 171 3HD2 LEU 24 3HD2 LEU 24 -8.591 1.734 -0.813 172 H ARG 25 H ARG 25 -10.741 1.959 4.031 173 HA ARG 25 HA ARG 25 -9.652 -0.657 3.891 174 1HB ARG 25 1HB ARG 25 -8.772 1.111 5.342 175 2HB ARG 25 2HB ARG 25 -10.229 1.019 6.320 176 1HG ARG 25 1HG ARG 25 -8.794 -1.583 6.028 177 2HG ARG 25 2HG ARG 25 -7.810 -0.302 6.705 178 1HD ARG 25 1HD ARG 25 -8.757 -1.368 8.571 179 2HD ARG 25 2HD ARG 25 -9.630 0.161 8.388 180 HE ARG 25 HE ARG 25 -10.871 -2.124 7.047 181 1HH1 ARG 25 2HH2 ARG 25 -10.761 -0.313 10.054 182 2HH1 ARG 25 1HH2 ARG 25 -12.311 -0.869 10.602 183 1HH2 ARG 25 2HH1 ARG 25 -12.831 -2.885 7.834 184 2HH2 ARG 25 1HH1 ARG 25 -13.480 -2.298 9.347 185 H HIS 26 H HIS 26 -12.886 0.369 4.716 186 HA HIS 26 HA HIS 26 -13.567 -1.962 6.267 187 1HB HIS 26 1HB HIS 26 -14.784 0.259 6.202 188 2HB HIS 26 2HB HIS 26 -15.458 -0.228 4.657 189 HD1 HIS 26 1HD HIS 26 -16.942 -2.641 4.712 190 HE1 HIS 26 1HE HIS 26 -17.936 -2.322 8.827 191 H TYR 27 H TYR 27 -14.401 -1.071 2.936 192 HA TYR 27 HA TYR 27 -15.346 -3.614 2.063 193 1HB TYR 27 1HB TYR 27 -15.575 -1.407 0.887 194 2HB TYR 27 2HB TYR 27 -13.884 -1.498 0.429 195 HD1 TYR 27 1HD TYR 27 -13.114 -3.089 -1.287 196 HD2 TYR 27 2HD TYR 27 -17.263 -2.936 -0.114 197 HE1 TYR 27 1HE TYR 27 -13.747 -4.447 -3.288 198 HE2 TYR 27 2HE TYR 27 -17.882 -4.285 -2.096 199 HH TYR 27 HH TYR 27 -16.944 -5.763 -3.717 200 H LEU 28 H LEU 28 -12.004 -2.199 1.830 201 HA LEU 28 HA LEU 28 -10.877 -4.561 0.761 202 1HB LEU 28 1HB LEU 28 -9.235 -3.158 0.404 203 2HB LEU 28 2HB LEU 28 -10.028 -1.975 1.387 204 HG LEU 28 HG LEU 28 -8.951 -3.283 3.368 205 1HD1 LEU 28 1HD1 LEU 28 -7.950 -4.925 1.487 206 2HD1 LEU 28 2HD1 LEU 28 -6.685 -3.717 1.393 207 3HD1 LEU 28 3HD1 LEU 28 -7.011 -4.523 2.941 208 1HD2 LEU 28 1HD2 LEU 28 -8.347 -0.865 2.202 209 2HD2 LEU 28 2HD2 LEU 28 -7.579 -1.527 3.662 210 3HD2 LEU 28 3HD2 LEU 28 -6.795 -1.672 2.084 211 H ASN 29 H ASN 29 -11.952 -4.069 3.992 212 HA ASN 29 HA ASN 29 -10.309 -6.105 5.258 213 1HB ASN 29 1HB ASN 29 -11.911 -4.034 6.193 214 2HB ASN 29 2HB ASN 29 -12.892 -5.405 6.484 215 1HD2 ASN 29 1HD2 ASN 29 -12.711 -5.111 8.779 216 2HD2 ASN 29 2HD2 ASN 29 -11.149 -5.378 9.558 217 H LEU 30 H LEU 30 -13.716 -5.890 4.171 218 HA LEU 30 HA LEU 30 -14.143 -8.692 4.745 219 1HB LEU 30 1HB LEU 30 -16.367 -8.435 3.828 220 2HB LEU 30 2HB LEU 30 -15.965 -7.308 5.106 221 HG LEU 30 HG LEU 30 -15.288 -5.906 2.775 222 1HD1 LEU 30 1HD1 LEU 30 -17.699 -7.633 2.238 223 2HD1 LEU 30 2HD1 LEU 30 -17.582 -6.000 1.566 224 3HD1 LEU 30 3HD1 LEU 30 -16.343 -7.201 1.173 225 1HD2 LEU 30 1HD2 LEU 30 -17.112 -4.466 3.345 226 2HD2 LEU 30 2HD2 LEU 30 -17.847 -5.730 4.364 227 3HD2 LEU 30 3HD2 LEU 30 -16.277 -5.014 4.801 228 H VAL 31 H VAL 31 -12.653 -7.076 2.229 229 HA VAL 31 HA VAL 31 -12.960 -9.190 0.237 230 HB VAL 31 HB VAL 31 -11.521 -6.584 0.293 231 1HG1 VAL 31 1HG1 VAL 31 -11.154 -6.812 -2.158 232 2HG1 VAL 31 2HG1 VAL 31 -10.205 -7.971 -1.219 233 3HG1 VAL 31 3HG1 VAL 31 -11.686 -8.505 -2.051 234 1HG2 VAL 31 1HG2 VAL 31 -13.753 -7.289 -1.628 235 2HG2 VAL 31 2HG2 VAL 31 -14.141 -6.769 0.011 236 3HG2 VAL 31 3HG2 VAL 31 -13.195 -5.717 -1.017 237 H THR 32 H THR 32 -10.533 -8.108 2.622 238 HA THR 32 HA THR 32 -8.450 -9.822 1.615 239 HB THR 32 HB THR 32 -7.551 -9.389 4.001 240 HG1 THR 32 1HG THR 32 -8.596 -7.998 5.211 241 1HG2 THR 32 1HG2 THR 32 -7.967 -7.337 1.821 242 2HG2 THR 32 2HG2 THR 32 -7.164 -6.868 3.334 243 3HG2 THR 32 3HG2 THR 32 -6.484 -8.161 2.319 244 H ARG 33 H ARG 33 -10.831 -10.128 4.174 245 HA ARG 33 HA ARG 33 -10.139 -12.570 5.369 246 1HB ARG 33 1HB ARG 33 -12.518 -13.018 5.758 247 2HB ARG 33 2HB ARG 33 -12.123 -11.334 6.102 248 1HG ARG 33 1HG ARG 33 -13.377 -10.530 4.449 249 2HG ARG 33 2HG ARG 33 -13.020 -11.763 3.286 250 1HD ARG 33 1HD ARG 33 -14.946 -12.780 3.593 251 2HD ARG 33 2HD ARG 33 -14.644 -12.969 5.319 252 HE ARG 33 HE ARG 33 -15.553 -10.322 4.407 253 1HH1 ARG 33 2HH2 ARG 33 -16.650 -13.423 5.525 254 2HH1 ARG 33 1HH2 ARG 33 -18.181 -12.844 6.133 255 1HH2 ARG 33 2HH1 ARG 33 -17.446 -9.518 5.402 256 2HH2 ARG 33 1HH1 ARG 33 -18.524 -10.627 6.201 257 H GLN 34 H GLN 34 -11.216 -12.232 2.106 258 HA GLN 34 HA GLN 34 -11.984 -14.928 1.544 259 1HB GLN 34 1HB GLN 34 -11.478 -12.418 0.068 260 2HB GLN 34 2HB GLN 34 -10.884 -13.798 -0.828 261 1HG GLN 34 1HG GLN 34 -13.704 -13.471 0.277 262 2HG GLN 34 2HG GLN 34 -13.213 -13.234 -1.401 263 1HE2 GLN 34 1HE2 GLN 34 -11.989 -15.231 -2.396 264 2HE2 GLN 34 2HE2 GLN 34 -12.692 -16.786 -1.938 265 H ARG 35 H ARG 35 -8.941 -13.232 0.718 266 HA ARG 35 HA ARG 35 -7.477 -15.738 0.315 267 1HB ARG 35 1HB ARG 35 -5.506 -14.311 0.071 268 2HB ARG 35 2HB ARG 35 -6.827 -13.752 -0.959 269 1HG ARG 35 1HG ARG 35 -7.288 -11.868 0.461 270 2HG ARG 35 2HG ARG 35 -6.316 -12.519 1.768 271 1HD ARG 35 1HD ARG 35 -4.523 -12.318 -0.406 272 2HD ARG 35 2HD ARG 35 -5.498 -10.837 -0.428 273 HE ARG 35 HE ARG 35 -4.536 -11.596 2.225 274 1HH1 ARG 35 2HH2 ARG 35 -3.647 -9.828 -0.628 275 2HH1 ARG 35 1HH2 ARG 35 -2.565 -8.745 0.197 276 1HH2 ARG 35 2HH1 ARG 35 -3.063 -10.277 3.292 277 2HH2 ARG 35 1HH1 ARG 35 -2.217 -9.053 2.383 278 H TYR 36 H TYR 36 -7.982 -13.567 2.990 279 HA TYR 36 HA TYR 36 -6.015 -14.941 4.709 280 1HB TYR 36 1HB TYR 36 -6.476 -12.277 4.202 281 2HB TYR 36 2HB TYR 36 -7.429 -12.483 5.643 282 HD1 TYR 36 1HD TYR 36 -4.063 -12.769 4.117 283 HD2 TYR 36 2HD TYR 36 -6.299 -12.846 7.793 284 HE1 TYR 36 1HE TYR 36 -1.937 -12.576 5.398 285 HE2 TYR 36 2HE TYR 36 -4.163 -12.653 9.088 286 HH TYR 36 HH TYR 36 -1.006 -12.874 7.552 287 1HN NH2 37 NH1 NHE 37 -8.306 -16.461 4.096 288 2HN NH2 37 NH2 NHE 37 -9.344 -16.507 5.513 Start of MODEL 6 1 1H TYR 1 1H TYR 1 -2.979 11.173 -15.332 2 2H TYR 1 2H TYR 1 -3.430 12.693 -15.780 3 3H TYR 1 3H TYR 1 -4.419 11.417 -16.126 4 HA TYR 1 HA TYR 1 -3.335 11.999 -18.145 5 1HB TYR 1 1HB TYR 1 -0.781 11.796 -16.503 6 2HB TYR 1 2HB TYR 1 -0.870 12.172 -18.223 7 HD1 TYR 1 1HD TYR 1 -0.420 13.645 -15.102 8 HD2 TYR 1 2HD TYR 1 -2.681 14.198 -18.750 9 HE1 TYR 1 1HE TYR 1 -0.600 16.085 -14.636 10 HE2 TYR 1 2HE TYR 1 -2.895 16.627 -18.241 11 HH TYR 1 HH TYR 1 -1.378 18.135 -15.408 12 HA PRO 2 HA PRO 2 -2.665 7.586 -18.716 13 1HB PRO 2 1HB PRO 2 -1.573 7.389 -21.218 14 2HB PRO 2 2HB PRO 2 -3.266 7.817 -20.897 15 1HG PRO 2 1HG PRO 2 -1.002 9.625 -21.666 16 2HG PRO 2 2HG PRO 2 -2.735 9.730 -22.096 17 1HD PRO 2 1HD PRO 2 -1.403 11.166 -20.064 18 2HD PRO 2 2HD PRO 2 -3.173 11.014 -20.234 19 H ALA 3 H ALA 3 -1.038 8.345 -16.892 20 HA ALA 3 HA ALA 3 1.711 7.372 -17.558 21 1HB ALA 3 1HB ALA 3 2.310 8.664 -15.429 22 2HB ALA 3 2HB ALA 3 1.865 9.642 -16.834 23 3HB ALA 3 3HB ALA 3 0.699 9.396 -15.515 24 H LYS 4 H LYS 4 2.483 5.676 -16.416 25 HA LYS 4 HA LYS 4 0.745 3.947 -14.892 26 1HB LYS 4 1HB LYS 4 3.531 3.878 -15.864 27 2HB LYS 4 2HB LYS 4 3.425 3.314 -14.209 28 1HG LYS 4 1HG LYS 4 3.121 1.353 -15.307 29 2HG LYS 4 2HG LYS 4 1.441 1.822 -15.047 30 1HD LYS 4 1HD LYS 4 1.355 2.745 -17.368 31 2HD LYS 4 2HD LYS 4 3.041 2.279 -17.616 32 1HE LYS 4 1HE LYS 4 0.841 0.299 -16.881 33 2HE LYS 4 2HE LYS 4 1.267 0.694 -18.553 34 1HZ LYS 4 1HZ LYS 4 3.075 -0.522 -16.549 35 2HZ LYS 4 2HZ LYS 4 2.462 -1.242 -17.904 36 3HZ LYS 4 3HZ LYS 4 3.549 -0.019 -18.040 37 HA PRO 5 HA PRO 5 2.704 5.593 -10.922 38 1HB PRO 5 1HB PRO 5 4.439 7.725 -10.890 39 2HB PRO 5 2HB PRO 5 4.938 6.026 -11.100 40 1HG PRO 5 1HG PRO 5 4.695 8.180 -13.175 41 2HG PRO 5 2HG PRO 5 5.839 6.806 -13.084 42 1HD PRO 5 1HD PRO 5 3.501 6.948 -14.638 43 2HD PRO 5 2HD PRO 5 4.418 5.466 -14.266 44 H GLU 6 H GLU 6 0.463 6.159 -10.914 45 HA GLU 6 HA GLU 6 0.092 8.885 -10.019 46 1HB GLU 6 1HB GLU 6 -0.311 8.594 -12.732 47 2HB GLU 6 2HB GLU 6 -1.924 8.241 -12.155 48 1HG GLU 6 1HG GLU 6 -2.330 10.405 -11.581 49 2HG GLU 6 2HG GLU 6 -0.749 10.640 -10.869 50 H ALA 7 H ALA 7 -0.774 8.331 -8.029 51 HA ALA 7 HA ALA 7 -3.334 6.933 -8.043 52 1HB ALA 7 1HB ALA 7 -2.720 5.166 -6.586 53 2HB ALA 7 2HB ALA 7 -1.407 5.204 -7.750 54 3HB ALA 7 3HB ALA 7 -1.179 5.927 -6.145 55 HA PRO 8 HA PRO 8 -3.890 9.798 -4.611 56 1HB PRO 8 1HB PRO 8 -5.972 8.657 -3.224 57 2HB PRO 8 2HB PRO 8 -6.152 9.459 -4.797 58 1HG PRO 8 1HG PRO 8 -6.118 6.526 -4.167 59 2HG PRO 8 2HG PRO 8 -6.992 7.405 -5.459 60 1HD PRO 8 1HD PRO 8 -4.555 5.984 -5.707 61 2HD PRO 8 2HD PRO 8 -5.254 7.097 -6.919 62 H GLY 9 H GLY 9 -4.028 9.871 -2.162 63 1HA GLY 9 1HA GLY 9 -3.426 8.925 -0.013 64 2HA GLY 9 2HA GLY 9 -2.349 7.782 -0.830 65 H GLU 10 H GLU 10 -0.437 8.419 0.118 66 HA GLU 10 HA GLU 10 1.319 9.687 0.845 67 1HB GLU 10 1HB GLU 10 1.723 9.245 -1.562 68 2HB GLU 10 2HB GLU 10 1.104 10.855 -1.934 69 1HG GLU 10 1HG GLU 10 2.924 11.844 -0.488 70 2HG GLU 10 2HG GLU 10 3.503 10.225 -0.159 71 H ASP 11 H ASP 11 -0.093 10.793 2.449 72 HA ASP 11 HA ASP 11 -0.961 12.624 3.528 73 1HB ASP 11 1HB ASP 11 1.454 12.964 3.748 74 2HB ASP 11 2HB ASP 11 1.472 13.930 2.266 75 H ALA 12 H ALA 12 -2.731 12.291 1.871 76 HA ALA 12 HA ALA 12 -3.095 14.218 -0.229 77 1HB ALA 12 1HB ALA 12 -5.084 12.461 1.295 78 2HB ALA 12 2HB ALA 12 -5.465 13.387 -0.169 79 3HB ALA 12 3HB ALA 12 -4.273 12.079 -0.242 80 H SER 13 H SER 13 -5.042 15.814 -0.221 81 HA SER 13 HA SER 13 -4.671 17.841 1.589 82 1HB SER 13 1HB SER 13 -7.344 17.934 0.610 83 2HB SER 13 2HB SER 13 -5.929 18.802 0.008 84 HG SER 13 HG SER 13 -7.158 16.447 -0.882 85 HA PRO 14 HA PRO 14 -7.117 16.758 5.151 86 1HB PRO 14 1HB PRO 14 -8.029 19.209 6.042 87 2HB PRO 14 2HB PRO 14 -6.334 18.679 6.149 88 1HG PRO 14 1HG PRO 14 -7.595 20.570 4.185 89 2HG PRO 14 2HG PRO 14 -5.957 20.609 4.908 90 1HD PRO 14 1HD PRO 14 -6.657 19.619 2.362 91 2HD PRO 14 2HD PRO 14 -5.111 19.316 3.209 92 H GLU 15 H GLU 15 -9.429 17.700 6.107 93 HA GLU 15 HA GLU 15 -11.700 17.717 5.977 94 1HB GLU 15 1HB GLU 15 -11.645 17.767 2.939 95 2HB GLU 15 2HB GLU 15 -12.960 18.126 4.044 96 1HG GLU 15 1HG GLU 15 -11.164 19.960 4.946 97 2HG GLU 15 2HG GLU 15 -10.542 19.767 3.314 98 H GLU 16 H GLU 16 -11.802 15.706 6.947 99 HA GLU 16 HA GLU 16 -12.017 13.438 7.133 100 1HB GLU 16 1HB GLU 16 -13.897 14.397 5.034 101 2HB GLU 16 2HB GLU 16 -13.616 12.694 4.973 102 1HG GLU 16 1HG GLU 16 -15.377 12.744 6.412 103 2HG GLU 16 2HG GLU 16 -14.038 12.708 7.545 104 H LEU 17 H LEU 17 -9.445 14.073 5.943 105 HA LEU 17 HA LEU 17 -8.793 12.636 3.655 106 1HB LEU 17 1HB LEU 17 -7.115 14.014 4.295 107 2HB LEU 17 2HB LEU 17 -7.392 13.801 6.010 108 HG LEU 17 HG LEU 17 -6.165 11.853 6.118 109 1HD1 LEU 17 1HD1 LEU 17 -4.794 11.250 3.778 110 2HD1 LEU 17 2HD1 LEU 17 -6.211 10.386 4.348 111 3HD1 LEU 17 3HD1 LEU 17 -6.398 11.684 3.156 112 1HD2 LEU 17 1HD2 LEU 17 -4.323 13.428 4.364 113 2HD2 LEU 17 2HD2 LEU 17 -4.981 14.161 5.835 114 3HD2 LEU 17 3HD2 LEU 17 -4.041 12.664 5.936 115 H SER 18 H SER 18 -8.185 11.535 7.009 116 HA SER 18 HA SER 18 -7.626 8.871 6.191 117 1HB SER 18 1HB SER 18 -7.491 10.248 8.622 118 2HB SER 18 2HB SER 18 -8.761 9.048 8.911 119 HG SER 18 HG SER 18 -7.017 7.603 7.810 120 H ARG 19 H ARG 19 -10.678 10.492 6.564 121 HA ARG 19 HA ARG 19 -12.382 8.259 7.115 122 1HB ARG 19 1HB ARG 19 -12.678 10.963 7.025 123 2HB ARG 19 2HB ARG 19 -13.321 10.563 5.429 124 1HG ARG 19 1HG ARG 19 -14.345 8.907 7.696 125 2HG ARG 19 2HG ARG 19 -14.765 10.612 7.758 126 1HD ARG 19 1HD ARG 19 -15.947 10.576 5.733 127 2HD ARG 19 2HD ARG 19 -15.148 9.091 5.176 128 HE ARG 19 HE ARG 19 -16.491 8.421 7.557 129 1HH1 ARG 19 2HH2 ARG 19 -17.250 9.159 4.225 130 2HH1 ARG 19 1HH2 ARG 19 -18.690 8.177 4.220 131 1HH2 ARG 19 2HH1 ARG 19 -18.335 7.296 7.576 132 2HH2 ARG 19 1HH1 ARG 19 -19.355 7.206 6.152 133 H TYR 20 H TYR 20 -10.924 9.521 4.135 134 HA TYR 20 HA TYR 20 -12.409 7.811 2.334 135 1HB TYR 20 1HB TYR 20 -9.586 8.901 1.972 136 2HB TYR 20 2HB TYR 20 -10.733 8.471 0.717 137 HD1 TYR 20 1HD TYR 20 -9.117 11.183 1.626 138 HD2 TYR 20 2HD TYR 20 -13.229 9.869 1.711 139 HE1 TYR 20 1HE TYR 20 -9.898 13.557 1.429 140 HE2 TYR 20 2HE TYR 20 -13.986 12.220 1.556 141 HH TYR 20 HH TYR 20 -13.223 14.485 1.672 142 H TYR 21 H TYR 21 -9.320 7.490 4.059 143 HA TYR 21 HA TYR 21 -8.633 4.925 2.924 144 1HB TYR 21 1HB TYR 21 -7.169 6.825 4.040 145 2HB TYR 21 2HB TYR 21 -7.502 5.976 5.528 146 HD1 TYR 21 1HD TYR 21 -6.101 5.588 2.078 147 HD2 TYR 21 2HD TYR 21 -6.290 3.951 6.067 148 HE1 TYR 21 1HE TYR 21 -4.241 4.017 1.531 149 HE2 TYR 21 2HE TYR 21 -4.439 2.390 5.521 150 HH TYR 21 HH TYR 21 -2.887 1.775 3.942 151 H ALA 22 H ALA 22 -9.883 5.900 6.108 152 HA ALA 22 HA ALA 22 -10.162 3.314 7.258 153 1HB ALA 22 1HB ALA 22 -10.660 4.583 9.040 154 2HB ALA 22 2HB ALA 22 -10.797 6.025 8.037 155 3HB ALA 22 3HB ALA 22 -12.217 5.026 8.315 156 H SER 23 H SER 23 -12.472 5.233 5.263 157 HA SER 23 HA SER 23 -14.565 3.263 5.396 158 1HB SER 23 1HB SER 23 -14.833 5.682 4.684 159 2HB SER 23 2HB SER 23 -14.056 5.258 3.151 160 HG SER 23 HG SER 23 -16.336 3.895 4.193 161 H LEU 24 H LEU 24 -12.074 3.948 2.836 162 HA LEU 24 HA LEU 24 -12.719 1.713 1.223 163 1HB LEU 24 1HB LEU 24 -11.362 3.641 0.549 164 2HB LEU 24 2HB LEU 24 -10.081 3.164 1.644 165 HG LEU 24 HG LEU 24 -10.665 0.890 -0.069 166 1HD1 LEU 24 1HD1 LEU 24 -10.349 3.511 -1.559 167 2HD1 LEU 24 2HD1 LEU 24 -10.024 1.916 -2.267 168 3HD1 LEU 24 3HD1 LEU 24 -11.657 2.317 -1.707 169 1HD2 LEU 24 1HD2 LEU 24 -8.497 1.496 1.066 170 2HD2 LEU 24 2HD2 LEU 24 -8.344 1.057 -0.642 171 3HD2 LEU 24 3HD2 LEU 24 -8.280 2.763 -0.157 172 H ARG 25 H ARG 25 -10.579 1.922 4.015 173 HA ARG 25 HA ARG 25 -9.546 -0.696 4.121 174 1HB ARG 25 1HB ARG 25 -8.644 0.946 5.525 175 2HB ARG 25 2HB ARG 25 -10.181 1.267 6.288 176 1HG ARG 25 1HG ARG 25 -8.871 -1.456 6.517 177 2HG ARG 25 2HG ARG 25 -8.366 -0.119 7.534 178 1HD ARG 25 1HD ARG 25 -11.280 -0.305 7.581 179 2HD ARG 25 2HD ARG 25 -10.588 -1.878 7.936 180 HE ARG 25 HE ARG 25 -10.516 0.532 9.574 181 1HH1 ARG 25 2HH2 ARG 25 -8.822 -2.479 9.039 182 2HH1 ARG 25 1HH2 ARG 25 -8.053 -2.478 10.596 183 1HH2 ARG 25 2HH1 ARG 25 -9.577 0.482 11.651 184 2HH2 ARG 25 1HH1 ARG 25 -8.517 -0.811 12.065 185 H HIS 26 H HIS 26 -12.863 0.285 4.692 186 HA HIS 26 HA HIS 26 -13.599 -2.052 6.234 187 1HB HIS 26 1HB HIS 26 -14.820 0.187 6.065 188 2HB HIS 26 2HB HIS 26 -15.422 -0.336 4.504 189 HD1 HIS 26 1HD HIS 26 -16.989 -2.673 4.527 190 HE1 HIS 26 1HE HIS 26 -18.037 -2.349 8.630 191 H TYR 27 H TYR 27 -14.348 -1.175 2.841 192 HA TYR 27 HA TYR 27 -15.230 -3.751 2.001 193 1HB TYR 27 1HB TYR 27 -15.525 -1.595 0.754 194 2HB TYR 27 2HB TYR 27 -13.825 -1.613 0.346 195 HD1 TYR 27 1HD TYR 27 -17.015 -3.559 -0.057 196 HD2 TYR 27 2HD TYR 27 -13.034 -2.832 -1.548 197 HE1 TYR 27 1HE TYR 27 -17.546 -4.873 -2.101 198 HE2 TYR 27 2HE TYR 27 -13.571 -4.165 -3.598 199 HH TYR 27 HH TYR 27 -16.726 -4.912 -4.494 200 H LEU 28 H LEU 28 -11.942 -2.284 1.785 201 HA LEU 28 HA LEU 28 -10.761 -4.629 0.716 202 1HB LEU 28 1HB LEU 28 -9.071 -3.282 0.419 203 2HB LEU 28 2HB LEU 28 -9.934 -2.053 1.282 204 HG LEU 28 HG LEU 28 -8.949 -3.285 3.402 205 1HD1 LEU 28 1HD1 LEU 28 -7.834 -5.019 1.782 206 2HD1 LEU 28 2HD1 LEU 28 -6.689 -3.749 1.397 207 3HD1 LEU 28 3HD1 LEU 28 -6.817 -4.339 3.073 208 1HD2 LEU 28 1HD2 LEU 28 -7.420 -1.583 3.650 209 2HD2 LEU 28 2HD2 LEU 28 -6.887 -1.609 1.960 210 3HD2 LEU 28 3HD2 LEU 28 -8.427 -0.880 2.372 211 H ASN 29 H ASN 29 -11.797 -4.104 3.986 212 HA ASN 29 HA ASN 29 -10.218 -6.160 5.240 213 1HB ASN 29 1HB ASN 29 -11.882 -4.148 6.159 214 2HB ASN 29 2HB ASN 29 -12.860 -5.535 6.387 215 1HD2 ASN 29 1HD2 ASN 29 -12.250 -4.136 8.574 216 2HD2 ASN 29 2HD2 ASN 29 -10.971 -4.958 9.477 217 H LEU 30 H LEU 30 -13.680 -6.042 4.267 218 HA LEU 30 HA LEU 30 -14.065 -8.855 4.692 219 1HB LEU 30 1HB LEU 30 -16.314 -8.532 3.807 220 2HB LEU 30 2HB LEU 30 -15.891 -7.377 5.048 221 HG LEU 30 HG LEU 30 -15.187 -6.104 2.625 222 1HD1 LEU 30 1HD1 LEU 30 -16.743 -7.928 1.579 223 2HD1 LEU 30 2HD1 LEU 30 -18.050 -6.940 2.278 224 3HD1 LEU 30 3HD1 LEU 30 -16.916 -6.233 1.117 225 1HD2 LEU 30 1HD2 LEU 30 -16.070 -4.995 4.610 226 2HD2 LEU 30 2HD2 LEU 30 -17.022 -4.566 3.180 227 3HD2 LEU 30 3HD2 LEU 30 -17.656 -5.734 4.352 228 H VAL 31 H VAL 31 -12.866 -7.086 2.060 229 HA VAL 31 HA VAL 31 -12.996 -9.228 0.112 230 HB VAL 31 HB VAL 31 -11.527 -6.641 0.226 231 1HG1 VAL 31 1HG1 VAL 31 -11.624 -8.561 -2.127 232 2HG1 VAL 31 2HG1 VAL 31 -11.052 -6.879 -2.194 233 3HG1 VAL 31 3HG1 VAL 31 -10.173 -8.067 -1.220 234 1HG2 VAL 31 1HG2 VAL 31 -13.150 -5.787 -1.219 235 2HG2 VAL 31 2HG2 VAL 31 -13.726 -7.388 -1.733 236 3HG2 VAL 31 3HG2 VAL 31 -14.125 -6.766 -0.134 237 H THR 32 H THR 32 -10.478 -8.010 2.362 238 HA THR 32 HA THR 32 -8.523 -9.893 1.538 239 HB THR 32 HB THR 32 -7.545 -9.512 3.802 240 HG1 THR 32 1HG THR 32 -9.838 -8.289 4.395 241 1HG2 THR 32 1HG2 THR 32 -6.440 -8.297 2.243 242 2HG2 THR 32 2HG2 THR 32 -7.902 -7.491 1.651 243 3HG2 THR 32 3HG2 THR 32 -7.139 -6.948 3.159 244 H ARG 33 H ARG 33 -10.877 -10.104 4.128 245 HA ARG 33 HA ARG 33 -10.177 -12.488 5.395 246 1HB ARG 33 1HB ARG 33 -12.809 -11.177 4.799 247 2HB ARG 33 2HB ARG 33 -12.878 -12.844 5.359 248 1HG ARG 33 1HG ARG 33 -12.116 -12.372 7.459 249 2HG ARG 33 2HG ARG 33 -11.042 -11.082 6.916 250 1HD ARG 33 1HD ARG 33 -12.633 -9.918 8.135 251 2HD ARG 33 2HD ARG 33 -13.135 -9.678 6.471 252 HE ARG 33 HE ARG 33 -15.070 -10.951 6.866 253 1HH1 ARG 33 2HH2 ARG 33 -12.993 -11.217 9.666 254 2HH1 ARG 33 1HH2 ARG 33 -14.272 -11.740 10.720 255 1HH2 ARG 33 2HH1 ARG 33 -16.727 -11.646 8.248 256 2HH2 ARG 33 1HH1 ARG 33 -16.376 -11.826 9.934 257 H GLN 34 H GLN 34 -11.753 -12.336 2.254 258 HA GLN 34 HA GLN 34 -12.224 -15.099 1.811 259 1HB GLN 34 1HB GLN 34 -11.539 -12.778 -0.039 260 2HB GLN 34 2HB GLN 34 -11.842 -14.392 -0.662 261 1HG GLN 34 1HG GLN 34 -13.850 -12.809 1.007 262 2HG GLN 34 2HG GLN 34 -13.839 -12.924 -0.757 263 1HE2 GLN 34 1HE2 GLN 34 -14.610 -14.704 2.232 264 2HE2 GLN 34 2HE2 GLN 34 -15.160 -16.139 1.351 265 H ARG 35 H ARG 35 -9.189 -13.260 1.390 266 HA ARG 35 HA ARG 35 -7.694 -15.821 1.298 267 1HB ARG 35 1HB ARG 35 -7.382 -13.610 -0.765 268 2HB ARG 35 2HB ARG 35 -6.189 -14.874 -0.482 269 1HG ARG 35 1HG ARG 35 -7.225 -16.085 -2.031 270 2HG ARG 35 2HG ARG 35 -8.432 -16.427 -0.805 271 1HD ARG 35 1HD ARG 35 -9.549 -15.743 -2.814 272 2HD ARG 35 2HD ARG 35 -9.752 -14.443 -1.629 273 HE ARG 35 HE ARG 35 -7.550 -13.581 -2.915 274 1HH1 ARG 35 2HH2 ARG 35 -10.618 -14.579 -4.203 275 2HH1 ARG 35 1HH2 ARG 35 -10.542 -13.500 -5.562 276 1HH2 ARG 35 2HH1 ARG 35 -7.475 -12.164 -4.640 277 2HH2 ARG 35 1HH1 ARG 35 -8.750 -12.222 -5.821 278 H TYR 36 H TYR 36 -7.988 -14.491 3.506 279 HA TYR 36 HA TYR 36 -5.590 -12.833 4.034 280 1HB TYR 36 1HB TYR 36 -7.739 -12.199 5.001 281 2HB TYR 36 2HB TYR 36 -7.915 -13.763 5.770 282 HD1 TYR 36 1HD TYR 36 -6.483 -10.412 5.992 283 HD2 TYR 36 2HD TYR 36 -6.362 -14.388 7.669 284 HE1 TYR 36 1HE TYR 36 -5.356 -9.529 8.034 285 HE2 TYR 36 2HE TYR 36 -5.217 -13.512 9.682 286 HH TYR 36 HH TYR 36 -4.433 -11.637 10.755 287 1HN NH2 37 NH1 NHE 37 -6.906 -16.036 5.234 288 2HN NH2 37 NH2 NHE 37 -5.277 -16.588 5.667 Start of MODEL 7 1 1H TYR 1 1H TYR 1 -14.370 24.850 -0.192 2 2H TYR 1 2H TYR 1 -12.796 24.692 -0.673 3 3H TYR 1 3H TYR 1 -13.699 25.961 -1.201 4 HA TYR 1 HA TYR 1 -14.548 23.236 -1.803 5 1HB TYR 1 1HB TYR 1 -15.494 24.573 -3.837 6 2HB TYR 1 2HB TYR 1 -16.216 24.758 -2.254 7 HD1 TYR 1 1HD TYR 1 -13.020 26.475 -3.510 8 HD2 TYR 1 2HD TYR 1 -17.173 26.902 -2.327 9 HE1 TYR 1 1HE TYR 1 -12.722 28.885 -3.337 10 HE2 TYR 1 2HE TYR 1 -16.859 29.350 -2.237 11 HH TYR 1 HH TYR 1 -15.231 31.012 -2.105 12 HA PRO 2 HA PRO 2 -10.493 23.836 -4.082 13 1HB PRO 2 1HB PRO 2 -9.023 21.731 -3.055 14 2HB PRO 2 2HB PRO 2 -9.000 23.394 -2.422 15 1HG PRO 2 1HG PRO 2 -10.335 20.970 -1.296 16 2HG PRO 2 2HG PRO 2 -9.729 22.432 -0.459 17 1HD PRO 2 1HD PRO 2 -12.425 21.842 -1.181 18 2HD PRO 2 2HD PRO 2 -11.780 23.376 -0.539 19 H ALA 3 H ALA 3 -9.891 22.626 -5.885 20 HA ALA 3 HA ALA 3 -11.275 20.041 -6.398 21 1HB ALA 3 1HB ALA 3 -11.108 22.161 -8.555 22 2HB ALA 3 2HB ALA 3 -12.209 20.781 -8.386 23 3HB ALA 3 3HB ALA 3 -12.412 22.213 -7.362 24 H LYS 4 H LYS 4 -9.206 19.098 -5.868 25 HA LYS 4 HA LYS 4 -7.259 19.220 -8.097 26 1HB LYS 4 1HB LYS 4 -6.604 19.459 -5.120 27 2HB LYS 4 2HB LYS 4 -5.409 19.044 -6.324 28 1HG LYS 4 1HG LYS 4 -5.085 21.158 -6.941 29 2HG LYS 4 2HG LYS 4 -6.760 21.390 -7.315 30 1HD LYS 4 1HD LYS 4 -6.893 22.869 -5.641 31 2HD LYS 4 2HD LYS 4 -6.782 21.526 -4.516 32 1HE LYS 4 1HE LYS 4 -4.999 22.878 -3.823 33 2HE LYS 4 2HE LYS 4 -4.202 21.703 -4.876 34 1HZ LYS 4 1HZ LYS 4 -5.022 24.455 -5.612 35 2HZ LYS 4 2HZ LYS 4 -3.475 23.894 -5.479 36 3HZ LYS 4 3HZ LYS 4 -4.448 23.364 -6.689 37 HA PRO 5 HA PRO 5 -7.533 14.848 -7.759 38 1HB PRO 5 1HB PRO 5 -5.041 14.038 -8.701 39 2HB PRO 5 2HB PRO 5 -6.395 14.603 -9.716 40 1HG PRO 5 1HG PRO 5 -3.897 16.047 -8.953 41 2HG PRO 5 2HG PRO 5 -4.936 16.247 -10.399 42 1HD PRO 5 1HD PRO 5 -4.884 17.862 -8.078 43 2HD PRO 5 2HD PRO 5 -6.100 17.923 -9.386 44 H GLU 6 H GLU 6 -6.296 12.868 -6.862 45 HA GLU 6 HA GLU 6 -5.906 13.089 -4.123 46 1HB GLU 6 1HB GLU 6 -5.039 10.832 -4.214 47 2HB GLU 6 2HB GLU 6 -6.430 11.028 -5.272 48 1HG GLU 6 1HG GLU 6 -4.263 11.532 -6.995 49 2HG GLU 6 2HG GLU 6 -3.637 10.287 -5.915 50 H ALA 7 H ALA 7 -4.454 14.184 -2.989 51 HA ALA 7 HA ALA 7 -1.755 14.625 -4.114 52 1HB ALA 7 1HB ALA 7 -2.667 16.671 -3.529 53 2HB ALA 7 2HB ALA 7 -3.448 16.053 -2.055 54 3HB ALA 7 3HB ALA 7 -1.686 16.281 -2.107 55 HA PRO 8 HA PRO 8 -0.011 11.786 -1.171 56 1HB PRO 8 1HB PRO 8 2.573 12.777 -0.959 57 2HB PRO 8 2HB PRO 8 1.957 11.802 -2.323 58 1HG PRO 8 1HG PRO 8 2.482 14.743 -2.208 59 2HG PRO 8 2HG PRO 8 2.517 13.628 -3.609 60 1HD PRO 8 1HD PRO 8 0.421 15.404 -2.876 61 2HD PRO 8 2HD PRO 8 0.343 14.107 -4.110 62 H GLY 9 H GLY 9 1.083 11.740 0.977 63 1HA GLY 9 1HA GLY 9 0.172 13.990 2.715 64 2HA GLY 9 2HA GLY 9 0.305 12.292 3.202 65 H GLU 10 H GLU 10 1.544 14.587 4.485 66 HA GLU 10 HA GLU 10 4.226 13.560 4.760 67 1HB GLU 10 1HB GLU 10 4.069 15.180 2.602 68 2HB GLU 10 2HB GLU 10 4.240 16.442 3.802 69 1HG GLU 10 1HG GLU 10 6.351 15.440 4.593 70 2HG GLU 10 2HG GLU 10 6.092 14.028 3.563 71 H ASP 11 H ASP 11 3.200 13.369 6.904 72 HA ASP 11 HA ASP 11 2.579 13.993 9.008 73 1HB ASP 11 1HB ASP 11 4.977 14.353 9.185 74 2HB ASP 11 2HB ASP 11 4.794 16.035 8.677 75 H ALA 12 H ALA 12 0.418 14.646 8.563 76 HA ALA 12 HA ALA 12 -0.062 17.455 9.220 77 1HB ALA 12 1HB ALA 12 0.070 17.364 6.710 78 2HB ALA 12 2HB ALA 12 -1.283 16.209 6.710 79 3HB ALA 12 3HB ALA 12 -1.516 17.867 7.311 80 H SER 13 H SER 13 -1.970 17.766 10.295 81 HA SER 13 HA SER 13 -3.101 15.620 11.714 82 1HB SER 13 1HB SER 13 -3.155 18.332 11.967 83 2HB SER 13 2HB SER 13 -4.789 18.066 11.342 84 HG SER 13 HG SER 13 -3.572 17.145 13.710 85 HA PRO 14 HA PRO 14 -6.050 14.050 8.796 86 1HB PRO 14 1HB PRO 14 -7.892 12.793 10.440 87 2HB PRO 14 2HB PRO 14 -6.276 12.151 10.018 88 1HG PRO 14 1HG PRO 14 -7.188 13.440 12.563 89 2HG PRO 14 2HG PRO 14 -5.912 12.209 12.300 90 1HD PRO 14 1HD PRO 14 -5.551 14.990 12.675 91 2HD PRO 14 2HD PRO 14 -4.311 13.836 12.094 92 H GLU 15 H GLU 15 -7.342 15.299 7.664 93 HA GLU 15 HA GLU 15 -9.694 16.690 8.870 94 1HB GLU 15 1HB GLU 15 -7.595 17.759 6.948 95 2HB GLU 15 2HB GLU 15 -9.222 18.417 7.030 96 1HG GLU 15 1HG GLU 15 -8.419 18.324 9.740 97 2HG GLU 15 2HG GLU 15 -6.952 18.775 8.877 98 H GLU 16 H GLU 16 -10.524 14.588 8.237 99 HA GLU 16 HA GLU 16 -11.982 13.359 6.974 100 1HB GLU 16 1HB GLU 16 -12.814 15.718 6.433 101 2HB GLU 16 2HB GLU 16 -12.060 15.493 4.843 102 1HG GLU 16 1HG GLU 16 -13.544 13.670 4.311 103 2HG GLU 16 2HG GLU 16 -14.074 13.529 5.995 104 H LEU 17 H LEU 17 -8.842 14.045 5.882 105 HA LEU 17 HA LEU 17 -8.695 12.632 3.460 106 1HB LEU 17 1HB LEU 17 -6.819 13.860 3.842 107 2HB LEU 17 2HB LEU 17 -6.841 13.607 5.583 108 HG LEU 17 HG LEU 17 -5.883 11.486 5.441 109 1HD1 LEU 17 1HD1 LEU 17 -6.080 10.097 3.691 110 2HD1 LEU 17 2HD1 LEU 17 -6.753 11.381 2.678 111 3HD1 LEU 17 3HD1 LEU 17 -5.015 11.122 2.721 112 1HD2 LEU 17 1HD2 LEU 17 -3.665 12.032 4.275 113 2HD2 LEU 17 2HD2 LEU 17 -4.425 13.579 3.847 114 3HD2 LEU 17 3HD2 LEU 17 -4.237 13.117 5.552 115 H SER 18 H SER 18 -7.896 11.436 6.756 116 HA SER 18 HA SER 18 -7.661 8.727 5.913 117 1HB SER 18 1HB SER 18 -7.093 9.974 8.259 118 2HB SER 18 2HB SER 18 -8.620 9.184 8.702 119 HG SER 18 HG SER 18 -6.171 8.028 7.918 120 H ARG 19 H ARG 19 -10.505 10.644 6.329 121 HA ARG 19 HA ARG 19 -12.427 8.580 6.870 122 1HB ARG 19 1HB ARG 19 -12.480 11.303 6.724 123 2HB ARG 19 2HB ARG 19 -13.138 10.942 5.139 124 1HG ARG 19 1HG ARG 19 -14.424 9.409 7.340 125 2HG ARG 19 2HG ARG 19 -14.498 11.156 7.554 126 1HD ARG 19 1HD ARG 19 -16.466 10.445 6.368 127 2HD ARG 19 2HD ARG 19 -15.459 11.437 5.299 128 HE ARG 19 HE ARG 19 -14.794 8.661 4.941 129 1HH1 ARG 19 2HH2 ARG 19 -17.138 11.029 3.927 130 2HH1 ARG 19 1HH2 ARG 19 -17.661 10.082 2.564 131 1HH2 ARG 19 2HH1 ARG 19 -15.518 7.443 3.283 132 2HH2 ARG 19 1HH1 ARG 19 -16.779 8.016 2.232 133 H TYR 20 H TYR 20 -10.658 9.457 3.950 134 HA TYR 20 HA TYR 20 -12.369 7.915 2.159 135 1HB TYR 20 1HB TYR 20 -9.490 8.794 1.761 136 2HB TYR 20 2HB TYR 20 -10.663 8.394 0.527 137 HD1 TYR 20 1HD TYR 20 -8.910 11.033 1.288 138 HD2 TYR 20 2HD TYR 20 -13.083 9.948 1.492 139 HE1 TYR 20 1HE TYR 20 -9.548 13.442 1.293 140 HE2 TYR 20 2HE TYR 20 -13.701 12.352 1.521 141 HH TYR 20 HH TYR 20 -11.328 14.898 1.895 142 H TYR 21 H TYR 21 -9.271 7.402 3.839 143 HA TYR 21 HA TYR 21 -8.844 4.745 2.789 144 1HB TYR 21 1HB TYR 21 -7.220 6.606 3.824 145 2HB TYR 21 2HB TYR 21 -7.493 5.711 5.297 146 HD1 TYR 21 1HD TYR 21 -5.308 6.047 2.622 147 HD2 TYR 21 2HD TYR 21 -7.330 2.950 4.859 148 HE1 TYR 21 1HE TYR 21 -3.547 4.433 1.990 149 HE2 TYR 21 2HE TYR 21 -5.590 1.323 4.156 150 HH TYR 21 HH TYR 21 -2.609 2.329 2.750 151 H ALA 22 H ALA 22 -9.918 5.964 5.976 152 HA ALA 22 HA ALA 22 -10.246 3.487 7.302 153 1HB ALA 22 1HB ALA 22 -11.847 6.035 7.786 154 2HB ALA 22 2HB ALA 22 -11.389 4.785 8.968 155 3HB ALA 22 3HB ALA 22 -10.151 5.849 8.285 156 H SER 23 H SER 23 -12.416 5.257 5.118 157 HA SER 23 HA SER 23 -14.694 3.490 5.511 158 1HB SER 23 1HB SER 23 -14.552 5.903 4.499 159 2HB SER 23 2HB SER 23 -14.250 5.071 2.969 160 HG SER 23 HG SER 23 -16.320 3.923 3.517 161 H LEU 24 H LEU 24 -11.992 3.733 3.107 162 HA LEU 24 HA LEU 24 -12.808 1.448 1.619 163 1HB LEU 24 1HB LEU 24 -10.972 3.428 1.230 164 2HB LEU 24 2HB LEU 24 -9.895 2.164 1.772 165 HG LEU 24 HG LEU 24 -9.956 2.190 -0.611 166 1HD1 LEU 24 1HD1 LEU 24 -10.584 -0.039 -1.231 167 2HD1 LEU 24 2HD1 LEU 24 -9.989 -0.092 0.446 168 3HD1 LEU 24 3HD1 LEU 24 -11.735 -0.156 0.108 169 1HD2 LEU 24 1HD2 LEU 24 -12.991 1.901 -0.510 170 2HD2 LEU 24 2HD2 LEU 24 -12.096 3.382 -0.905 171 3HD2 LEU 24 3HD2 LEU 24 -11.976 1.970 -1.963 172 H ARG 25 H ARG 25 -10.794 1.776 4.474 173 HA ARG 25 HA ARG 25 -9.662 -0.721 4.790 174 1HB ARG 25 1HB ARG 25 -9.314 1.100 6.388 175 2HB ARG 25 2HB ARG 25 -10.971 0.909 6.940 176 1HG ARG 25 1HG ARG 25 -9.510 -0.083 8.546 177 2HG ARG 25 2HG ARG 25 -10.461 -1.360 7.823 178 1HD ARG 25 1HD ARG 25 -7.772 -0.755 6.599 179 2HD ARG 25 2HD ARG 25 -7.800 -1.477 8.212 180 HE ARG 25 HE ARG 25 -9.506 -2.879 6.298 181 1HH1 ARG 25 2HH2 ARG 25 -6.237 -2.673 7.558 182 2HH1 ARG 25 1HH2 ARG 25 -5.793 -4.278 7.065 183 1HH2 ARG 25 2HH1 ARG 25 -8.936 -5.006 5.809 184 2HH2 ARG 25 1HH1 ARG 25 -7.303 -5.567 6.076 185 H HIS 26 H HIS 26 -13.047 0.053 5.212 186 HA HIS 26 HA HIS 26 -13.931 -2.404 6.388 187 1HB HIS 26 1HB HIS 26 -15.127 -0.152 6.293 188 2HB HIS 26 2HB HIS 26 -15.547 -0.512 4.636 189 HD1 HIS 26 1HD HIS 26 -17.061 -2.880 4.278 190 HE1 HIS 26 1HE HIS 26 -18.603 -2.919 8.232 191 H TYR 27 H TYR 27 -14.264 -1.223 3.024 192 HA TYR 27 HA TYR 27 -15.101 -3.692 1.858 193 1HB TYR 27 1HB TYR 27 -15.217 -1.434 0.795 194 2HB TYR 27 2HB TYR 27 -13.482 -1.460 0.584 195 HD1 TYR 27 1HD TYR 27 -12.457 -2.636 -1.263 196 HD2 TYR 27 2HD TYR 27 -16.649 -3.180 -0.391 197 HE1 TYR 27 1HE TYR 27 -12.762 -3.789 -3.446 198 HE2 TYR 27 2HE TYR 27 -16.952 -4.333 -2.573 199 HH TYR 27 HH TYR 27 -15.934 -5.048 -4.479 200 H LEU 28 H LEU 28 -11.799 -2.282 2.161 201 HA LEU 28 HA LEU 28 -10.467 -4.571 1.099 202 1HB LEU 28 1HB LEU 28 -8.855 -3.086 0.998 203 2HB LEU 28 2HB LEU 28 -9.794 -1.978 1.942 204 HG LEU 28 HG LEU 28 -8.905 -3.345 3.959 205 1HD1 LEU 28 1HD1 LEU 28 -6.497 -3.642 2.101 206 2HD1 LEU 28 2HD1 LEU 28 -6.756 -4.384 3.699 207 3HD1 LEU 28 3HD1 LEU 28 -7.659 -4.936 2.272 208 1HD2 LEU 28 1HD2 LEU 28 -6.733 -1.583 2.869 209 2HD2 LEU 28 2HD2 LEU 28 -8.320 -0.862 3.104 210 3HD2 LEU 28 3HD2 LEU 28 -7.483 -1.629 4.453 211 H ASN 29 H ASN 29 -12.044 -4.276 4.139 212 HA ASN 29 HA ASN 29 -10.547 -6.362 5.519 213 1HB ASN 29 1HB ASN 29 -12.278 -4.312 6.311 214 2HB ASN 29 2HB ASN 29 -13.266 -5.721 6.415 215 1HD2 ASN 29 1HD2 ASN 29 -13.379 -5.500 8.701 216 2HD2 ASN 29 2HD2 ASN 29 -11.957 -5.894 9.673 217 H LEU 30 H LEU 30 -13.825 -6.121 4.078 218 HA LEU 30 HA LEU 30 -14.225 -8.971 4.366 219 1HB LEU 30 1HB LEU 30 -16.331 -8.626 3.169 220 2HB LEU 30 2HB LEU 30 -16.104 -7.583 4.551 221 HG LEU 30 HG LEU 30 -15.126 -5.997 2.484 222 1HD1 LEU 30 1HD1 LEU 30 -15.870 -7.268 0.650 223 2HD1 LEU 30 2HD1 LEU 30 -17.425 -7.654 1.424 224 3HD1 LEU 30 3HD1 LEU 30 -17.099 -6.011 0.848 225 1HD2 LEU 30 1HD2 LEU 30 -17.068 -4.644 2.819 226 2HD2 LEU 30 2HD2 LEU 30 -17.951 -6.004 3.546 227 3HD2 LEU 30 3HD2 LEU 30 -16.532 -5.305 4.372 228 H VAL 31 H VAL 31 -12.656 -7.075 2.045 229 HA VAL 31 HA VAL 31 -12.565 -9.063 -0.062 230 HB VAL 31 HB VAL 31 -11.134 -6.502 0.421 231 1HG1 VAL 31 1HG1 VAL 31 -10.910 -8.193 -2.082 232 2HG1 VAL 31 2HG1 VAL 31 -10.318 -6.530 -1.898 233 3HG1 VAL 31 3HG1 VAL 31 -9.591 -7.830 -0.949 234 1HG2 VAL 31 1HG2 VAL 31 -13.046 -7.093 -1.859 235 2HG2 VAL 31 2HG2 VAL 31 -13.658 -6.600 -0.280 236 3HG2 VAL 31 3HG2 VAL 31 -12.563 -5.532 -1.155 237 H THR 32 H THR 32 -10.366 -8.091 2.605 238 HA THR 32 HA THR 32 -8.255 -9.859 1.767 239 HB THR 32 HB THR 32 -7.521 -9.596 4.159 240 HG1 THR 32 1HG THR 32 -8.660 -7.607 5.022 241 1HG2 THR 32 1HG2 THR 32 -7.590 -7.509 2.095 242 2HG2 THR 32 2HG2 THR 32 -7.333 -6.884 3.735 243 3HG2 THR 32 3HG2 THR 32 -6.244 -8.116 3.079 244 H ARG 33 H ARG 33 -10.850 -10.134 4.137 245 HA ARG 33 HA ARG 33 -10.353 -12.576 5.319 246 1HB ARG 33 1HB ARG 33 -12.448 -11.144 5.618 247 2HB ARG 33 2HB ARG 33 -13.123 -12.009 4.228 248 1HG ARG 33 1HG ARG 33 -12.154 -14.091 5.882 249 2HG ARG 33 2HG ARG 33 -12.676 -12.883 7.034 250 1HD ARG 33 1HD ARG 33 -14.865 -12.872 5.465 251 2HD ARG 33 2HD ARG 33 -14.281 -14.482 5.039 252 HE ARG 33 HE ARG 33 -15.581 -13.662 7.454 253 1HH1 ARG 33 2HH2 ARG 33 -13.181 -16.006 6.430 254 2HH1 ARG 33 1HH2 ARG 33 -13.415 -17.007 7.833 255 1HH2 ARG 33 2HH1 ARG 33 -15.801 -14.940 9.261 256 2HH2 ARG 33 1HH1 ARG 33 -14.880 -16.399 9.406 257 H GLN 34 H GLN 34 -11.782 -12.236 2.107 258 HA GLN 34 HA GLN 34 -12.239 -14.904 1.408 259 1HB GLN 34 1HB GLN 34 -12.289 -12.344 0.171 260 2HB GLN 34 2HB GLN 34 -11.234 -13.302 -0.848 261 1HG GLN 34 1HG GLN 34 -12.937 -14.903 -1.307 262 2HG GLN 34 2HG GLN 34 -13.921 -14.385 0.074 263 1HE2 GLN 34 1HE2 GLN 34 -13.950 -14.251 -3.276 264 2HE2 GLN 34 2HE2 GLN 34 -14.871 -12.743 -3.342 265 H ARG 35 H ARG 35 -9.200 -13.082 1.173 266 HA ARG 35 HA ARG 35 -7.681 -15.614 0.709 267 1HB ARG 35 1HB ARG 35 -7.617 -13.009 -0.814 268 2HB ARG 35 2HB ARG 35 -6.128 -13.921 -0.669 269 1HG ARG 35 1HG ARG 35 -8.581 -15.466 -1.503 270 2HG ARG 35 2HG ARG 35 -7.904 -14.327 -2.655 271 1HD ARG 35 1HD ARG 35 -5.698 -15.853 -1.529 272 2HD ARG 35 2HD ARG 35 -6.976 -16.975 -1.960 273 HE ARG 35 HE ARG 35 -6.526 -16.608 -4.165 274 1HH1 ARG 35 2HH2 ARG 35 -5.135 -13.906 -2.452 275 2HH1 ARG 35 1HH2 ARG 35 -4.457 -13.170 -3.885 276 1HH2 ARG 35 2HH1 ARG 35 -5.602 -15.655 -6.014 277 2HH2 ARG 35 1HH1 ARG 35 -4.729 -14.166 -5.849 278 H TYR 36 H TYR 36 -8.155 -14.773 3.223 279 HA TYR 36 HA TYR 36 -5.855 -13.215 4.155 280 1HB TYR 36 1HB TYR 36 -8.374 -13.282 4.959 281 2HB TYR 36 2HB TYR 36 -7.805 -14.515 6.041 282 HD1 TYR 36 1HD TYR 36 -5.469 -13.737 7.335 283 HD2 TYR 36 2HD TYR 36 -8.450 -11.085 5.702 284 HE1 TYR 36 1HE TYR 36 -4.649 -11.904 8.785 285 HE2 TYR 36 2HE TYR 36 -7.650 -9.274 7.156 286 HH TYR 36 HH TYR 36 -4.663 -9.339 8.719 287 1HN NH2 37 NH1 NHE 37 -4.681 -15.267 2.948 288 2HN NH2 37 NH2 NHE 37 -4.146 -16.493 4.119 Start of MODEL 8 1 1H TYR 1 1H TYR 1 -8.017 16.064 -15.947 2 2H TYR 1 2H TYR 1 -8.788 14.624 -16.200 3 3H TYR 1 3H TYR 1 -8.374 15.089 -14.671 4 HA TYR 1 HA TYR 1 -6.922 13.345 -15.689 5 1HB TYR 1 1HB TYR 1 -6.456 15.695 -17.515 6 2HB TYR 1 2HB TYR 1 -5.107 14.627 -17.136 7 HD1 TYR 1 1HD TYR 1 -5.271 12.148 -17.546 8 HD2 TYR 1 2HD TYR 1 -8.077 14.992 -19.198 9 HE1 TYR 1 1HE TYR 1 -5.934 10.494 -19.289 10 HE2 TYR 1 2HE TYR 1 -8.711 13.332 -20.941 11 HH TYR 1 HH TYR 1 -7.750 11.272 -22.060 12 HA PRO 2 HA PRO 2 -4.832 15.494 -12.280 13 1HB PRO 2 1HB PRO 2 -4.631 13.310 -10.603 14 2HB PRO 2 2HB PRO 2 -6.041 14.411 -10.659 15 1HG PRO 2 1HG PRO 2 -5.777 11.640 -11.746 16 2HG PRO 2 2HG PRO 2 -7.235 12.518 -11.198 17 1HD PRO 2 1HD PRO 2 -6.317 12.144 -13.888 18 2HD PRO 2 2HD PRO 2 -7.688 13.167 -13.347 19 H ALA 3 H ALA 3 -2.738 14.931 -11.268 20 HA ALA 3 HA ALA 3 -1.029 12.980 -12.612 21 1HB ALA 3 1HB ALA 3 -0.570 14.747 -14.074 22 2HB ALA 3 2HB ALA 3 -0.825 15.998 -12.847 23 3HB ALA 3 3HB ALA 3 0.655 15.036 -12.826 24 H LYS 4 H LYS 4 0.411 12.183 -11.154 25 HA LYS 4 HA LYS 4 0.287 12.677 -8.347 26 1HB LYS 4 1HB LYS 4 2.006 11.087 -10.199 27 2HB LYS 4 2HB LYS 4 2.885 11.752 -8.830 28 1HG LYS 4 1HG LYS 4 0.813 10.784 -7.446 29 2HG LYS 4 2HG LYS 4 0.668 9.730 -8.850 30 1HD LYS 4 1HD LYS 4 2.327 8.437 -8.065 31 2HD LYS 4 2HD LYS 4 3.479 9.762 -8.105 32 1HE LYS 4 1HE LYS 4 1.456 9.446 -5.861 33 2HE LYS 4 2HE LYS 4 2.996 8.577 -5.824 34 1HZ LYS 4 1HZ LYS 4 3.144 11.444 -6.325 35 2HZ LYS 4 2HZ LYS 4 2.659 11.013 -4.822 36 3HZ LYS 4 3HZ LYS 4 4.125 10.487 -5.408 37 HA PRO 5 HA PRO 5 3.856 15.765 -8.698 38 1HB PRO 5 1HB PRO 5 4.797 16.593 -11.141 39 2HB PRO 5 2HB PRO 5 5.440 15.177 -10.272 40 1HG PRO 5 1HG PRO 5 3.591 15.265 -12.638 41 2HG PRO 5 2HG PRO 5 4.836 14.051 -12.209 42 1HD PRO 5 1HD PRO 5 2.067 13.873 -11.767 43 2HD PRO 5 2HD PRO 5 3.311 12.812 -11.047 44 H GLU 6 H GLU 6 3.933 18.101 -9.226 45 HA GLU 6 HA GLU 6 2.881 20.100 -9.120 46 1HB GLU 6 1HB GLU 6 1.307 18.992 -11.486 47 2HB GLU 6 2HB GLU 6 1.190 20.641 -10.902 48 1HG GLU 6 1HG GLU 6 2.695 20.660 -12.734 49 2HG GLU 6 2HG GLU 6 3.610 20.977 -11.264 50 H ALA 7 H ALA 7 0.535 21.183 -8.957 51 HA ALA 7 HA ALA 7 -1.216 21.520 -7.527 52 1HB ALA 7 1HB ALA 7 -2.634 19.175 -7.333 53 2HB ALA 7 2HB ALA 7 -2.740 20.355 -8.647 54 3HB ALA 7 3HB ALA 7 -1.717 18.923 -8.821 55 HA PRO 8 HA PRO 8 1.028 19.848 -3.851 56 1HB PRO 8 1HB PRO 8 1.499 22.290 -2.614 57 2HB PRO 8 2HB PRO 8 2.593 21.510 -3.782 58 1HG PRO 8 1HG PRO 8 0.751 23.827 -4.197 59 2HG PRO 8 2HG PRO 8 2.286 23.424 -5.024 60 1HD PRO 8 1HD PRO 8 -0.356 22.966 -5.970 61 2HD PRO 8 2HD PRO 8 1.153 22.334 -6.689 62 H GLY 9 H GLY 9 0.515 20.303 -1.461 63 1HA GLY 9 1HA GLY 9 -2.052 21.473 -0.769 64 2HA GLY 9 2HA GLY 9 -2.155 19.708 -0.925 65 H GLU 10 H GLU 10 -0.557 22.361 0.796 66 HA GLU 10 HA GLU 10 0.698 20.672 2.786 67 1HB GLU 10 1HB GLU 10 1.504 22.712 3.743 68 2HB GLU 10 2HB GLU 10 1.724 22.673 2.005 69 1HG GLU 10 1HG GLU 10 -0.473 24.125 1.909 70 2HG GLU 10 2HG GLU 10 -0.112 24.442 3.612 71 H ASP 11 H ASP 11 -2.057 20.153 2.618 72 HA ASP 11 HA ASP 11 -3.375 21.307 4.991 73 1HB ASP 11 1HB ASP 11 -4.240 19.811 2.563 74 2HB ASP 11 2HB ASP 11 -5.097 19.393 4.040 75 H ALA 12 H ALA 12 -1.796 20.524 6.480 76 HA ALA 12 HA ALA 12 -1.687 17.635 7.042 77 1HB ALA 12 1HB ALA 12 -0.278 18.299 8.950 78 2HB ALA 12 2HB ALA 12 0.287 18.998 7.419 79 3HB ALA 12 3HB ALA 12 -0.597 20.019 8.586 80 H SER 13 H SER 13 -4.210 17.927 6.961 81 HA SER 13 HA SER 13 -5.168 17.998 9.806 82 1HB SER 13 1HB SER 13 -5.875 19.918 8.165 83 2HB SER 13 2HB SER 13 -7.087 18.748 7.633 84 HG SER 13 HG SER 13 -7.892 18.691 9.723 85 HA PRO 14 HA PRO 14 -6.047 13.797 8.124 86 1HB PRO 14 1HB PRO 14 -5.258 12.350 10.343 87 2HB PRO 14 2HB PRO 14 -4.184 12.901 9.042 88 1HG PRO 14 1HG PRO 14 -4.527 14.031 11.794 89 2HG PRO 14 2HG PRO 14 -3.075 13.983 10.752 90 1HD PRO 14 1HD PRO 14 -4.814 16.180 11.126 91 2HD PRO 14 2HD PRO 14 -3.570 16.020 9.856 92 H GLU 15 H GLU 15 -8.065 15.381 8.654 93 HA GLU 15 HA GLU 15 -9.906 13.800 10.420 94 1HB GLU 15 1HB GLU 15 -9.909 16.830 10.085 95 2HB GLU 15 2HB GLU 15 -11.013 15.854 11.068 96 1HG GLU 15 1HG GLU 15 -8.824 14.983 12.239 97 2HG GLU 15 2HG GLU 15 -8.077 16.419 11.537 98 H GLU 16 H GLU 16 -9.240 14.112 7.409 99 HA GLU 16 HA GLU 16 -11.979 13.698 6.461 100 1HB GLU 16 1HB GLU 16 -11.077 16.324 6.371 101 2HB GLU 16 2HB GLU 16 -10.692 15.746 4.749 102 1HG GLU 16 1HG GLU 16 -12.977 15.175 4.305 103 2HG GLU 16 2HG GLU 16 -13.430 15.282 6.006 104 H LEU 17 H LEU 17 -8.470 14.028 5.474 105 HA LEU 17 HA LEU 17 -8.727 12.481 3.117 106 1HB LEU 17 1HB LEU 17 -6.813 13.671 3.128 107 2HB LEU 17 2HB LEU 17 -6.575 13.568 4.862 108 HG LEU 17 HG LEU 17 -5.640 11.427 4.749 109 1HD1 LEU 17 1HD1 LEU 17 -5.136 10.596 2.154 110 2HD1 LEU 17 2HD1 LEU 17 -6.394 9.967 3.191 111 3HD1 LEU 17 3HD1 LEU 17 -6.778 11.241 2.016 112 1HD2 LEU 17 1HD2 LEU 17 -3.686 11.953 3.014 113 2HD2 LEU 17 2HD2 LEU 17 -4.497 13.521 2.953 114 3HD2 LEU 17 3HD2 LEU 17 -3.913 12.869 4.500 115 H SER 18 H SER 18 -7.438 11.466 6.322 116 HA SER 18 HA SER 18 -7.341 8.727 5.681 117 1HB SER 18 1HB SER 18 -6.703 10.279 7.926 118 2HB SER 18 2HB SER 18 -7.953 9.166 8.521 119 HG SER 18 HG SER 18 -5.873 8.237 8.633 120 H ARG 19 H ARG 19 -10.089 10.638 6.344 121 HA ARG 19 HA ARG 19 -11.981 8.735 7.318 122 1HB ARG 19 1HB ARG 19 -11.933 11.430 6.847 123 2HB ARG 19 2HB ARG 19 -12.818 10.921 5.422 124 1HG ARG 19 1HG ARG 19 -13.798 9.764 8.008 125 2HG ARG 19 2HG ARG 19 -13.823 11.517 7.919 126 1HD ARG 19 1HD ARG 19 -15.846 11.213 7.050 127 2HD ARG 19 2HD ARG 19 -14.970 11.048 5.526 128 HE ARG 19 HE ARG 19 -15.007 8.462 6.399 129 1HH1 ARG 19 2HH2 ARG 19 -17.535 10.826 5.910 130 2HH1 ARG 19 1HH2 ARG 19 -18.816 9.657 5.813 131 1HH2 ARG 19 2HH1 ARG 19 -16.660 6.939 6.218 132 2HH2 ARG 19 1HH1 ARG 19 -18.299 7.455 5.964 133 H TYR 20 H TYR 20 -10.724 9.428 4.082 134 HA TYR 20 HA TYR 20 -12.617 7.788 2.617 135 1HB TYR 20 1HB TYR 20 -9.773 8.485 1.808 136 2HB TYR 20 2HB TYR 20 -11.130 8.120 0.759 137 HD1 TYR 20 1HD TYR 20 -13.213 9.997 2.143 138 HD2 TYR 20 2HD TYR 20 -9.105 10.568 0.933 139 HE1 TYR 20 1HE TYR 20 -13.568 12.459 2.075 140 HE2 TYR 20 2HE TYR 20 -9.490 13.026 0.823 141 HH TYR 20 HH TYR 20 -11.769 14.581 2.369 142 H TYR 21 H TYR 21 -9.309 7.328 3.886 143 HA TYR 21 HA TYR 21 -8.935 4.646 3.007 144 1HB TYR 21 1HB TYR 21 -7.294 6.499 3.985 145 2HB TYR 21 2HB TYR 21 -7.630 5.721 5.512 146 HD1 TYR 21 1HD TYR 21 -6.840 3.391 5.944 147 HD2 TYR 21 2HD TYR 21 -6.127 5.349 2.168 148 HE1 TYR 21 1HE TYR 21 -5.086 1.709 5.391 149 HE2 TYR 21 2HE TYR 21 -4.373 3.681 1.626 150 HH TYR 21 HH TYR 21 -3.037 2.032 2.526 151 H ALA 22 H ALA 22 -9.964 5.921 6.191 152 HA ALA 22 HA ALA 22 -10.466 3.433 7.493 153 1HB ALA 22 1HB ALA 22 -11.473 6.276 7.819 154 2HB ALA 22 2HB ALA 22 -12.178 4.968 8.782 155 3HB ALA 22 3HB ALA 22 -10.437 5.302 8.895 156 H SER 23 H SER 23 -12.517 5.271 5.206 157 HA SER 23 HA SER 23 -14.766 3.474 5.571 158 1HB SER 23 1HB SER 23 -14.631 5.958 4.594 159 2HB SER 23 2HB SER 23 -14.472 5.096 3.056 160 HG SER 23 HG SER 23 -16.387 3.854 4.298 161 H LEU 24 H LEU 24 -12.147 3.794 3.099 162 HA LEU 24 HA LEU 24 -12.970 1.514 1.596 163 1HB LEU 24 1HB LEU 24 -10.995 3.551 1.402 164 2HB LEU 24 2HB LEU 24 -10.070 2.079 1.495 165 HG LEU 24 HG LEU 24 -10.672 2.978 -0.800 166 1HD1 LEU 24 1HD1 LEU 24 -9.840 0.775 -0.747 167 2HD1 LEU 24 2HD1 LEU 24 -11.338 0.112 -0.056 168 3HD1 LEU 24 3HD1 LEU 24 -11.311 0.688 -1.734 169 1HD2 LEU 24 1HD2 LEU 24 -13.408 1.735 -0.478 170 2HD2 LEU 24 2HD2 LEU 24 -13.119 3.448 -0.101 171 3HD2 LEU 24 3HD2 LEU 24 -12.798 2.825 -1.730 172 H ARG 25 H ARG 25 -10.980 1.776 4.456 173 HA ARG 25 HA ARG 25 -9.889 -0.762 4.654 174 1HB ARG 25 1HB ARG 25 -9.413 0.920 6.305 175 2HB ARG 25 2HB ARG 25 -11.095 0.941 6.811 176 1HG ARG 25 1HG ARG 25 -9.716 -0.247 8.424 177 2HG ARG 25 2HG ARG 25 -10.918 -1.332 7.727 178 1HD ARG 25 1HD ARG 25 -9.283 -2.383 6.296 179 2HD ARG 25 2HD ARG 25 -8.087 -1.113 6.645 180 HE ARG 25 HE ARG 25 -8.772 -2.343 9.084 181 1HH1 ARG 25 2HH2 ARG 25 -7.170 -3.260 6.121 182 2HH1 ARG 25 1HH2 ARG 25 -6.079 -4.377 6.896 183 1HH2 ARG 25 2HH1 ARG 25 -7.431 -3.842 10.049 184 2HH2 ARG 25 1HH1 ARG 25 -6.365 -4.811 9.076 185 H HIS 26 H HIS 26 -13.288 0.107 5.064 186 HA HIS 26 HA HIS 26 -14.155 -2.363 6.216 187 1HB HIS 26 1HB HIS 26 -15.377 -0.135 6.077 188 2HB HIS 26 2HB HIS 26 -15.769 -0.515 4.407 189 HD1 HIS 26 1HD HIS 26 -17.238 -2.925 4.063 190 HE1 HIS 26 1HE HIS 26 -18.808 -2.923 8.008 191 H TYR 27 H TYR 27 -14.443 -1.240 2.840 192 HA TYR 27 HA TYR 27 -15.183 -3.719 1.663 193 1HB TYR 27 1HB TYR 27 -15.267 -1.419 0.621 194 2HB TYR 27 2HB TYR 27 -13.528 -1.480 0.410 195 HD1 TYR 27 1HD TYR 27 -12.505 -3.050 -1.246 196 HD2 TYR 27 2HD TYR 27 -16.786 -2.721 -0.782 197 HE1 TYR 27 1HE TYR 27 -12.835 -4.264 -3.393 198 HE2 TYR 27 2HE TYR 27 -17.095 -3.935 -2.947 199 HH TYR 27 HH TYR 27 -14.592 -5.644 -4.493 200 H LEU 28 H LEU 28 -11.894 -2.291 2.064 201 HA LEU 28 HA LEU 28 -10.540 -4.581 1.039 202 1HB LEU 28 1HB LEU 28 -8.933 -3.089 0.964 203 2HB LEU 28 2HB LEU 28 -9.898 -1.977 1.874 204 HG LEU 28 HG LEU 28 -9.052 -3.342 3.938 205 1HD1 LEU 28 1HD1 LEU 28 -6.938 -4.411 3.715 206 2HD1 LEU 28 2HD1 LEU 28 -7.768 -4.906 2.226 207 3HD1 LEU 28 3HD1 LEU 28 -6.586 -3.614 2.165 208 1HD2 LEU 28 1HD2 LEU 28 -8.448 -0.861 3.067 209 2HD2 LEU 28 2HD2 LEU 28 -7.676 -1.609 4.467 210 3HD2 LEU 28 3HD2 LEU 28 -6.857 -1.574 2.909 211 H ASN 29 H ASN 29 -12.201 -4.276 4.020 212 HA ASN 29 HA ASN 29 -10.700 -6.275 5.504 213 1HB ASN 29 1HB ASN 29 -12.530 -4.292 6.172 214 2HB ASN 29 2HB ASN 29 -13.468 -5.736 6.298 215 1HD2 ASN 29 1HD2 ASN 29 -12.375 -3.783 8.328 216 2HD2 ASN 29 2HD2 ASN 29 -11.545 -4.875 9.452 217 H LEU 30 H LEU 30 -13.935 -6.179 3.930 218 HA LEU 30 HA LEU 30 -14.280 -9.037 4.222 219 1HB LEU 30 1HB LEU 30 -16.351 -8.729 2.951 220 2HB LEU 30 2HB LEU 30 -16.199 -7.683 4.347 221 HG LEU 30 HG LEU 30 -15.164 -6.128 2.240 222 1HD1 LEU 30 1HD1 LEU 30 -16.833 -6.127 0.497 223 2HD1 LEU 30 2HD1 LEU 30 -16.099 -7.738 0.608 224 3HD1 LEU 30 3HD1 LEU 30 -17.716 -7.455 1.292 225 1HD2 LEU 30 1HD2 LEU 30 -17.292 -4.850 2.516 226 2HD2 LEU 30 2HD2 LEU 30 -17.867 -6.133 3.599 227 3HD2 LEU 30 3HD2 LEU 30 -16.424 -5.196 4.016 228 H VAL 31 H VAL 31 -12.650 -7.115 1.980 229 HA VAL 31 HA VAL 31 -12.454 -9.146 -0.102 230 HB VAL 31 HB VAL 31 -11.135 -6.515 0.335 231 1HG1 VAL 31 1HG1 VAL 31 -10.654 -8.480 -1.901 232 2HG1 VAL 31 2HG1 VAL 31 -10.475 -6.733 -2.160 233 3HG1 VAL 31 3HG1 VAL 31 -9.468 -7.554 -0.952 234 1HG2 VAL 31 1HG2 VAL 31 -12.595 -5.637 -1.207 235 2HG2 VAL 31 2HG2 VAL 31 -12.952 -7.204 -1.983 236 3HG2 VAL 31 3HG2 VAL 31 -13.657 -6.792 -0.411 237 H THR 32 H THR 32 -10.410 -8.019 2.612 238 HA THR 32 HA THR 32 -8.230 -9.739 1.891 239 HB THR 32 HB THR 32 -7.575 -9.440 4.304 240 HG1 THR 32 1HG THR 32 -9.259 -7.255 4.302 241 1HG2 THR 32 1HG2 THR 32 -7.582 -7.426 2.149 242 2HG2 THR 32 2HG2 THR 32 -7.329 -6.758 3.770 243 3HG2 THR 32 3HG2 THR 32 -6.245 -8.011 3.166 244 H ARG 33 H ARG 33 -10.873 -10.106 4.206 245 HA ARG 33 HA ARG 33 -10.316 -12.578 5.356 246 1HB ARG 33 1HB ARG 33 -12.921 -11.330 4.555 247 2HB ARG 33 2HB ARG 33 -12.949 -13.070 4.768 248 1HG ARG 33 1HG ARG 33 -13.438 -12.490 6.895 249 2HG ARG 33 2HG ARG 33 -11.685 -12.594 7.042 250 1HD ARG 33 1HD ARG 33 -11.534 -10.124 6.692 251 2HD ARG 33 2HD ARG 33 -13.303 -10.073 6.519 252 HE ARG 33 HE ARG 33 -12.250 -11.251 9.016 253 1HH1 ARG 33 2HH2 ARG 33 -13.401 -8.340 7.534 254 2HH1 ARG 33 1HH2 ARG 33 -13.984 -7.618 9.014 255 1HH2 ARG 33 2HH1 ARG 33 -12.919 -10.303 10.951 256 2HH2 ARG 33 1HH1 ARG 33 -13.668 -8.723 10.926 257 H GLN 34 H GLN 34 -11.654 -12.261 2.124 258 HA GLN 34 HA GLN 34 -12.034 -14.930 1.427 259 1HB GLN 34 1HB GLN 34 -12.291 -12.490 0.198 260 2HB GLN 34 2HB GLN 34 -10.903 -13.087 -0.674 261 1HG GLN 34 1HG GLN 34 -13.321 -14.893 -0.327 262 2HG GLN 34 2HG GLN 34 -13.446 -13.524 -1.420 263 1HE2 GLN 34 1HE2 GLN 34 -13.602 -16.399 -2.133 264 2HE2 GLN 34 2HE2 GLN 34 -12.247 -16.556 -3.271 265 H ARG 35 H ARG 35 -9.022 -13.058 1.236 266 HA ARG 35 HA ARG 35 -7.436 -15.554 1.181 267 1HB ARG 35 1HB ARG 35 -7.506 -13.429 -0.945 268 2HB ARG 35 2HB ARG 35 -5.916 -14.032 -0.528 269 1HG ARG 35 1HG ARG 35 -8.232 -15.867 -1.261 270 2HG ARG 35 2HG ARG 35 -7.055 -15.256 -2.422 271 1HD ARG 35 1HD ARG 35 -6.374 -16.927 0.034 272 2HD ARG 35 2HD ARG 35 -6.503 -17.540 -1.615 273 HE ARG 35 HE ARG 35 -4.697 -15.559 -1.947 274 1HH1 ARG 35 2HH2 ARG 35 -4.725 -18.072 0.476 275 2HH1 ARG 35 1HH2 ARG 35 -2.996 -18.027 0.718 276 1HH2 ARG 35 2HH1 ARG 35 -2.465 -15.598 -1.688 277 2HH2 ARG 35 1HH1 ARG 35 -1.749 -16.691 -0.545 278 H TYR 36 H TYR 36 -7.904 -14.362 3.422 279 HA TYR 36 HA TYR 36 -5.854 -12.409 4.115 280 1HB TYR 36 1HB TYR 36 -8.149 -12.593 5.144 281 2HB TYR 36 2HB TYR 36 -7.638 -14.043 5.976 282 HD1 TYR 36 1HD TYR 36 -8.018 -10.536 6.212 283 HD2 TYR 36 2HD TYR 36 -5.405 -13.732 7.474 284 HE1 TYR 36 1HE TYR 36 -7.099 -9.089 8.008 285 HE2 TYR 36 2HE TYR 36 -4.485 -12.276 9.251 286 HH TYR 36 HH TYR 36 -5.623 -9.856 10.510 287 1HN NH2 37 NH1 NHE 37 -6.352 -15.888 5.023 288 2HN NH2 37 NH2 NHE 37 -4.642 -16.104 5.440 Start of MODEL 9 1 1H TYR 1 1H TYR 1 -3.407 19.552 -17.899 2 2H TYR 1 2H TYR 1 -4.647 19.628 -16.811 3 3H TYR 1 3H TYR 1 -3.121 19.992 -16.336 4 HA TYR 1 HA TYR 1 -2.538 17.889 -16.012 5 1HB TYR 1 1HB TYR 1 -5.511 17.348 -16.256 6 2HB TYR 1 2HB TYR 1 -4.336 16.482 -15.268 7 HD1 TYR 1 1HD TYR 1 -2.964 18.225 -13.581 8 HD2 TYR 1 2HD TYR 1 -6.972 18.749 -15.144 9 HE1 TYR 1 1HE TYR 1 -3.508 19.748 -11.704 10 HE2 TYR 1 2HE TYR 1 -7.501 20.254 -13.243 11 HH TYR 1 HH TYR 1 -5.265 20.833 -10.562 12 HA PRO 2 HA PRO 2 -2.624 16.281 -20.280 13 1HB PRO 2 1HB PRO 2 0.071 15.643 -20.465 14 2HB PRO 2 2HB PRO 2 -0.623 17.245 -20.828 15 1HG PRO 2 1HG PRO 2 0.911 16.367 -18.415 16 2HG PRO 2 2HG PRO 2 0.785 17.985 -19.157 17 1HD PRO 2 1HD PRO 2 -0.619 17.025 -16.875 18 2HD PRO 2 2HD PRO 2 -0.936 18.542 -17.756 19 H ALA 3 H ALA 3 -2.459 14.908 -17.377 20 HA ALA 3 HA ALA 3 -2.782 12.179 -18.367 21 1HB ALA 3 1HB ALA 3 -1.061 11.293 -16.688 22 2HB ALA 3 2HB ALA 3 -0.406 12.098 -18.125 23 3HB ALA 3 3HB ALA 3 -0.443 12.959 -16.575 24 H LYS 4 H LYS 4 -1.893 12.877 -15.053 25 HA LYS 4 HA LYS 4 -4.734 12.798 -14.194 26 1HB LYS 4 1HB LYS 4 -2.515 10.902 -13.517 27 2HB LYS 4 2HB LYS 4 -3.406 11.495 -12.125 28 1HG LYS 4 1HG LYS 4 -5.568 10.884 -13.391 29 2HG LYS 4 2HG LYS 4 -4.523 10.073 -14.568 30 1HD LYS 4 1HD LYS 4 -3.573 8.775 -12.494 31 2HD LYS 4 2HD LYS 4 -4.974 9.424 -11.628 32 1HE LYS 4 1HE LYS 4 -5.853 8.400 -14.187 33 2HE LYS 4 2HE LYS 4 -4.802 7.180 -13.474 34 1HZ LYS 4 1HZ LYS 4 -7.344 7.260 -12.935 35 2HZ LYS 4 2HZ LYS 4 -6.269 6.828 -11.769 36 3HZ LYS 4 3HZ LYS 4 -6.893 8.354 -11.796 37 HA PRO 5 HA PRO 5 -3.709 16.197 -11.635 38 1HB PRO 5 1HB PRO 5 -5.153 15.729 -9.304 39 2HB PRO 5 2HB PRO 5 -5.836 16.339 -10.833 40 1HG PRO 5 1HG PRO 5 -6.067 13.620 -9.648 41 2HG PRO 5 2HG PRO 5 -7.149 14.455 -10.800 42 1HD PRO 5 1HD PRO 5 -5.201 12.472 -11.366 43 2HD PRO 5 2HD PRO 5 -6.114 13.439 -12.561 44 H GLU 6 H GLU 6 -2.378 16.888 -9.882 45 HA GLU 6 HA GLU 6 -0.395 14.968 -9.048 46 1HB GLU 6 1HB GLU 6 -0.458 17.731 -9.287 47 2HB GLU 6 2HB GLU 6 -0.624 17.533 -7.545 48 1HG GLU 6 1HG GLU 6 1.689 17.651 -7.828 49 2HG GLU 6 2HG GLU 6 1.418 15.919 -7.721 50 H ALA 7 H ALA 7 0.185 14.588 -6.747 51 HA ALA 7 HA ALA 7 -2.205 14.298 -4.973 52 1HB ALA 7 1HB ALA 7 0.201 12.478 -5.260 53 2HB ALA 7 2HB ALA 7 -1.128 12.294 -4.091 54 3HB ALA 7 3HB ALA 7 -1.454 12.157 -5.829 55 HA PRO 8 HA PRO 8 0.722 17.120 -2.822 56 1HB PRO 8 1HB PRO 8 -1.229 18.679 -1.587 57 2HB PRO 8 2HB PRO 8 -0.502 19.012 -3.182 58 1HG PRO 8 1HG PRO 8 -3.205 17.923 -2.549 59 2HG PRO 8 2HG PRO 8 -2.644 18.820 -3.988 60 1HD PRO 8 1HD PRO 8 -3.032 16.017 -3.759 61 2HD PRO 8 2HD PRO 8 -2.243 16.884 -5.108 62 H GLY 9 H GLY 9 1.134 17.360 -0.551 63 1HA GLY 9 1HA GLY 9 0.351 15.076 1.090 64 2HA GLY 9 2HA GLY 9 1.407 16.425 1.549 65 H GLU 10 H GLU 10 -0.207 15.669 3.531 66 HA GLU 10 HA GLU 10 -1.939 17.941 3.914 67 1HB GLU 10 1HB GLU 10 -3.344 16.207 2.654 68 2HB GLU 10 2HB GLU 10 -3.178 15.164 4.058 69 1HG GLU 10 1HG GLU 10 -4.742 16.324 5.227 70 2HG GLU 10 2HG GLU 10 -4.043 17.877 4.817 71 H ASP 11 H ASP 11 -1.837 18.491 6.028 72 HA ASP 11 HA ASP 11 -0.931 16.499 8.063 73 1HB ASP 11 1HB ASP 11 0.931 18.040 7.368 74 2HB ASP 11 2HB ASP 11 -0.024 19.403 7.948 75 H ALA 12 H ALA 12 -2.990 16.138 8.861 76 HA ALA 12 HA ALA 12 -3.961 18.105 10.694 77 1HB ALA 12 1HB ALA 12 -5.768 18.950 9.638 78 2HB ALA 12 2HB ALA 12 -5.059 18.366 8.132 79 3HB ALA 12 3HB ALA 12 -6.256 17.370 8.976 80 H SER 13 H SER 13 -5.790 17.200 11.987 81 HA SER 13 HA SER 13 -5.365 14.544 12.838 82 1HB SER 13 1HB SER 13 -6.327 16.207 14.288 83 2HB SER 13 2HB SER 13 -7.716 16.432 13.207 84 HG SER 13 HG SER 13 -8.532 15.091 14.614 85 HA PRO 14 HA PRO 14 -7.605 12.234 9.782 86 1HB PRO 14 1HB PRO 14 -8.011 9.821 11.089 87 2HB PRO 14 2HB PRO 14 -6.444 10.396 10.459 88 1HG PRO 14 1HG PRO 14 -7.441 10.395 13.282 89 2HG PRO 14 2HG PRO 14 -5.785 10.124 12.652 90 1HD PRO 14 1HD PRO 14 -6.761 12.510 13.726 91 2HD PRO 14 2HD PRO 14 -5.321 12.371 12.681 92 H GLU 15 H GLU 15 -9.271 13.983 10.283 93 HA GLU 15 HA GLU 15 -11.872 12.745 11.146 94 1HB GLU 15 1HB GLU 15 -11.067 15.678 11.250 95 2HB GLU 15 2HB GLU 15 -12.598 14.977 11.778 96 1HG GLU 15 1HG GLU 15 -10.814 13.442 13.217 97 2HG GLU 15 2HG GLU 15 -9.939 14.962 13.084 98 H GLU 16 H GLU 16 -10.465 13.040 8.422 99 HA GLU 16 HA GLU 16 -12.777 13.243 6.752 100 1HB GLU 16 1HB GLU 16 -11.367 15.778 7.256 101 2HB GLU 16 2HB GLU 16 -11.413 15.378 5.539 102 1HG GLU 16 1HG GLU 16 -13.736 15.391 5.411 103 2HG GLU 16 2HG GLU 16 -13.981 15.112 7.115 104 H LEU 17 H LEU 17 -9.154 13.852 6.567 105 HA LEU 17 HA LEU 17 -8.838 12.651 4.039 106 1HB LEU 17 1HB LEU 17 -7.041 13.911 4.579 107 2HB LEU 17 2HB LEU 17 -7.149 13.587 6.289 108 HG LEU 17 HG LEU 17 -6.036 11.563 6.144 109 1HD1 LEU 17 1HD1 LEU 17 -4.957 11.160 3.576 110 2HD1 LEU 17 2HD1 LEU 17 -6.232 10.213 4.329 111 3HD1 LEU 17 3HD1 LEU 17 -6.644 11.564 3.266 112 1HD2 LEU 17 1HD2 LEU 17 -4.781 13.867 5.870 113 2HD2 LEU 17 2HD2 LEU 17 -3.923 12.324 5.899 114 3HD2 LEU 17 3HD2 LEU 17 -4.242 13.126 4.353 115 H SER 18 H SER 18 -7.995 11.227 7.208 116 HA SER 18 HA SER 18 -7.677 8.604 6.174 117 1HB SER 18 1HB SER 18 -6.973 9.583 8.463 118 2HB SER 18 2HB SER 18 -8.595 9.088 9.005 119 HG SER 18 HG SER 18 -7.357 7.326 9.355 120 H ARG 19 H ARG 19 -10.572 10.361 6.772 121 HA ARG 19 HA ARG 19 -12.421 8.196 7.183 122 1HB ARG 19 1HB ARG 19 -12.572 10.935 7.239 123 2HB ARG 19 2HB ARG 19 -13.253 10.657 5.642 124 1HG ARG 19 1HG ARG 19 -14.418 8.892 7.732 125 2HG ARG 19 2HG ARG 19 -14.561 10.603 8.107 126 1HD ARG 19 1HD ARG 19 -16.528 9.893 6.904 127 2HD ARG 19 2HD ARG 19 -15.603 11.038 5.923 128 HE ARG 19 HE ARG 19 -14.780 8.389 5.244 129 1HH1 ARG 19 2HH2 ARG 19 -17.506 10.508 4.731 130 2HH1 ARG 19 1HH2 ARG 19 -17.987 9.718 3.246 131 1HH2 ARG 19 2HH1 ARG 19 -15.403 7.409 3.382 132 2HH2 ARG 19 1HH1 ARG 19 -16.870 7.895 2.560 133 H TYR 20 H TYR 20 -10.771 9.414 4.296 134 HA TYR 20 HA TYR 20 -12.446 7.933 2.417 135 1HB TYR 20 1HB TYR 20 -9.619 8.967 2.025 136 2HB TYR 20 2HB TYR 20 -10.820 8.637 0.782 137 HD1 TYR 20 1HD TYR 20 -9.121 11.249 1.830 138 HD2 TYR 20 2HD TYR 20 -13.254 10.004 1.924 139 HE1 TYR 20 1HE TYR 20 -9.833 13.616 2.083 140 HE2 TYR 20 2HE TYR 20 -13.953 12.379 2.200 141 HH TYR 20 HH TYR 20 -11.693 14.925 2.885 142 H TYR 21 H TYR 21 -9.264 7.497 3.929 143 HA TYR 21 HA TYR 21 -8.662 4.981 2.722 144 1HB TYR 21 1HB TYR 21 -7.197 6.842 3.994 145 2HB TYR 21 2HB TYR 21 -7.459 5.795 5.368 146 HD1 TYR 21 1HD TYR 21 -6.096 6.009 1.917 147 HD2 TYR 21 2HD TYR 21 -6.263 3.659 5.534 148 HE1 TYR 21 1HE TYR 21 -4.285 4.564 1.049 149 HE2 TYR 21 2HE TYR 21 -4.433 2.196 4.647 150 HH TYR 21 HH TYR 21 -2.996 2.723 1.443 151 H ALA 22 H ALA 22 -9.848 5.762 6.014 152 HA ALA 22 HA ALA 22 -10.079 3.144 7.031 153 1HB ALA 22 1HB ALA 22 -10.101 5.341 8.304 154 2HB ALA 22 2HB ALA 22 -11.774 5.574 7.760 155 3HB ALA 22 3HB ALA 22 -11.356 4.195 8.794 156 H SER 23 H SER 23 -12.367 5.110 5.150 157 HA SER 23 HA SER 23 -14.598 3.273 5.295 158 1HB SER 23 1HB SER 23 -14.715 5.711 4.709 159 2HB SER 23 2HB SER 23 -13.984 5.326 3.135 160 HG SER 23 HG SER 23 -16.549 4.893 4.094 161 H LEU 24 H LEU 24 -12.172 3.941 2.660 162 HA LEU 24 HA LEU 24 -12.991 1.743 1.057 163 1HB LEU 24 1HB LEU 24 -11.608 3.822 0.519 164 2HB LEU 24 2HB LEU 24 -10.198 2.963 1.103 165 HG LEU 24 HG LEU 24 -11.994 1.680 -0.985 166 1HD1 LEU 24 1HD1 LEU 24 -10.747 4.240 -1.425 167 2HD1 LEU 24 2HD1 LEU 24 -9.898 3.040 -2.392 168 3HD1 LEU 24 3HD1 LEU 24 -11.655 3.210 -2.538 169 1HD2 LEU 24 1HD2 LEU 24 -10.247 0.228 -0.249 170 2HD2 LEU 24 2HD2 LEU 24 -9.750 0.822 -1.824 171 3HD2 LEU 24 3HD2 LEU 24 -9.022 1.517 -0.360 172 H ARG 25 H ARG 25 -10.672 1.944 3.705 173 HA ARG 25 HA ARG 25 -9.609 -0.657 3.685 174 1HB ARG 25 1HB ARG 25 -8.621 0.939 5.076 175 2HB ARG 25 2HB ARG 25 -10.120 1.280 5.901 176 1HG ARG 25 1HG ARG 25 -8.842 -1.460 6.132 177 2HG ARG 25 2HG ARG 25 -8.279 -0.084 7.083 178 1HD ARG 25 1HD ARG 25 -10.911 0.157 7.604 179 2HD ARG 25 2HD ARG 25 -10.871 -1.588 7.298 180 HE ARG 25 HE ARG 25 -8.791 -1.243 9.025 181 1HH1 ARG 25 2HH2 ARG 25 -12.081 -0.200 9.205 182 2HH1 ARG 25 1HH2 ARG 25 -12.147 -0.202 10.944 183 1HH2 ARG 25 2HH1 ARG 25 -8.819 -1.197 11.286 184 2HH2 ARG 25 1HH1 ARG 25 -10.244 -0.628 12.098 185 H HIS 26 H HIS 26 -12.846 0.344 4.710 186 HA HIS 26 HA HIS 26 -13.472 -2.015 6.196 187 1HB HIS 26 1HB HIS 26 -14.730 0.198 6.110 188 2HB HIS 26 2HB HIS 26 -15.402 -0.315 4.573 189 HD1 HIS 26 1HD HIS 26 -16.899 -2.702 4.641 190 HE1 HIS 26 1HE HIS 26 -17.899 -2.341 8.757 191 H TYR 27 H TYR 27 -14.328 -1.155 2.847 192 HA TYR 27 HA TYR 27 -15.293 -3.715 2.013 193 1HB TYR 27 1HB TYR 27 -15.566 -1.537 0.791 194 2HB TYR 27 2HB TYR 27 -13.879 -1.609 0.323 195 HD1 TYR 27 1HD TYR 27 -13.122 -3.107 -1.450 196 HD2 TYR 27 2HD TYR 27 -17.213 -3.225 -0.081 197 HE1 TYR 27 1HE TYR 27 -13.755 -4.493 -3.429 198 HE2 TYR 27 2HE TYR 27 -17.840 -4.586 -2.063 199 HH TYR 27 HH TYR 27 -17.118 -5.363 -4.126 200 H LEU 28 H LEU 28 -11.980 -2.273 1.722 201 HA LEU 28 HA LEU 28 -10.807 -4.644 0.685 202 1HB LEU 28 1HB LEU 28 -9.219 -3.186 0.274 203 2HB LEU 28 2HB LEU 28 -10.017 -2.012 1.270 204 HG LEU 28 HG LEU 28 -8.873 -3.272 3.231 205 1HD1 LEU 28 1HD1 LEU 28 -6.821 -4.385 2.753 206 2HD1 LEU 28 2HD1 LEU 28 -7.901 -4.980 1.477 207 3HD1 LEU 28 3HD1 LEU 28 -6.729 -3.723 1.105 208 1HD2 LEU 28 1HD2 LEU 28 -8.307 -0.868 1.996 209 2HD2 LEU 28 2HD2 LEU 28 -7.528 -1.488 3.468 210 3HD2 LEU 28 3HD2 LEU 28 -6.750 -1.682 1.902 211 H ASN 29 H ASN 29 -11.841 -4.028 3.915 212 HA ASN 29 HA ASN 29 -10.212 -6.029 5.224 213 1HB ASN 29 1HB ASN 29 -11.727 -3.923 6.131 214 2HB ASN 29 2HB ASN 29 -12.788 -5.242 6.435 215 1HD2 ASN 29 1HD2 ASN 29 -11.872 -7.081 7.766 216 2HD2 ASN 29 2HD2 ASN 29 -10.691 -6.614 8.978 217 H LEU 30 H LEU 30 -13.646 -5.945 4.192 218 HA LEU 30 HA LEU 30 -13.978 -8.773 4.795 219 1HB LEU 30 1HB LEU 30 -16.241 -8.539 3.930 220 2HB LEU 30 2HB LEU 30 -15.832 -7.362 5.156 221 HG LEU 30 HG LEU 30 -15.207 -6.006 2.795 222 1HD1 LEU 30 1HD1 LEU 30 -17.639 -7.744 2.317 223 2HD1 LEU 30 2HD1 LEU 30 -17.412 -6.174 1.513 224 3HD1 LEU 30 3HD1 LEU 30 -16.230 -7.471 1.266 225 1HD2 LEU 30 1HD2 LEU 30 -16.289 -5.110 4.808 226 2HD2 LEU 30 2HD2 LEU 30 -17.064 -4.595 3.299 227 3HD2 LEU 30 3HD2 LEU 30 -17.820 -5.864 4.305 228 H VAL 31 H VAL 31 -12.724 -7.083 2.166 229 HA VAL 31 HA VAL 31 -12.966 -9.255 0.238 230 HB VAL 31 HB VAL 31 -11.561 -6.634 0.243 231 1HG1 VAL 31 1HG1 VAL 31 -10.135 -7.677 -1.246 232 2HG1 VAL 31 2HG1 VAL 31 -11.388 -8.798 -1.836 233 3HG1 VAL 31 3HG1 VAL 31 -11.393 -7.099 -2.340 234 1HG2 VAL 31 1HG2 VAL 31 -13.260 -5.829 -1.047 235 2HG2 VAL 31 2HG2 VAL 31 -13.736 -7.413 -1.699 236 3HG2 VAL 31 3HG2 VAL 31 -14.178 -6.942 -0.048 237 H THR 32 H THR 32 -10.447 -8.048 2.478 238 HA THR 32 HA THR 32 -8.444 -9.859 1.512 239 HB THR 32 HB THR 32 -7.446 -9.413 3.802 240 HG1 THR 32 1HG THR 32 -8.410 -7.302 4.533 241 1HG2 THR 32 1HG2 THR 32 -7.940 -7.273 1.745 242 2HG2 THR 32 2HG2 THR 32 -6.892 -6.984 3.152 243 3HG2 THR 32 3HG2 THR 32 -6.506 -8.261 1.979 244 H ARG 33 H ARG 33 -10.703 -10.034 4.205 245 HA ARG 33 HA ARG 33 -10.031 -12.399 5.477 246 1HB ARG 33 1HB ARG 33 -12.795 -11.387 4.699 247 2HB ARG 33 2HB ARG 33 -12.570 -12.853 5.665 248 1HG ARG 33 1HG ARG 33 -11.436 -11.684 7.415 249 2HG ARG 33 2HG ARG 33 -11.427 -10.167 6.508 250 1HD ARG 33 1HD ARG 33 -13.661 -9.755 6.845 251 2HD ARG 33 2HD ARG 33 -14.103 -11.472 6.859 252 HE ARG 33 HE ARG 33 -12.677 -11.293 9.144 253 1HH1 ARG 33 2HH2 ARG 33 -15.367 -9.385 8.024 254 2HH1 ARG 33 1HH2 ARG 33 -15.902 -8.964 9.627 255 1HH2 ARG 33 2HH1 ARG 33 -13.417 -10.827 11.204 256 2HH2 ARG 33 1HH1 ARG 33 -14.868 -9.871 11.382 257 H GLN 34 H GLN 34 -11.777 -12.311 2.416 258 HA GLN 34 HA GLN 34 -12.290 -15.048 1.985 259 1HB GLN 34 1HB GLN 34 -12.147 -12.566 0.429 260 2HB GLN 34 2HB GLN 34 -11.578 -13.930 -0.524 261 1HG GLN 34 1HG GLN 34 -13.619 -15.095 -0.340 262 2HG GLN 34 2HG GLN 34 -14.155 -14.140 1.052 263 1HE2 GLN 34 1HE2 GLN 34 -16.206 -14.056 -0.335 264 2HE2 GLN 34 2HE2 GLN 34 -16.252 -12.718 -1.468 265 H ARG 35 H ARG 35 -9.245 -13.329 1.730 266 HA ARG 35 HA ARG 35 -7.685 -15.797 1.556 267 1HB ARG 35 1HB ARG 35 -6.427 -14.875 -0.487 268 2HB ARG 35 2HB ARG 35 -7.998 -15.626 -0.756 269 1HG ARG 35 1HG ARG 35 -9.099 -13.485 -1.007 270 2HG ARG 35 2HG ARG 35 -7.656 -12.595 -0.519 271 1HD ARG 35 1HD ARG 35 -7.185 -14.445 -2.788 272 2HD ARG 35 2HD ARG 35 -8.460 -13.254 -3.105 273 HE ARG 35 HE ARG 35 -6.050 -12.102 -1.938 274 1HH1 ARG 35 2HH2 ARG 35 -7.497 -13.054 -4.961 275 2HH1 ARG 35 1HH2 ARG 35 -6.552 -11.947 -5.925 276 1HH2 ARG 35 2HH1 ARG 35 -4.849 -10.647 -3.185 277 2HH2 ARG 35 1HH1 ARG 35 -5.051 -10.625 -4.907 278 H TYR 36 H TYR 36 -7.498 -14.652 3.720 279 HA TYR 36 HA TYR 36 -5.345 -12.600 3.670 280 1HB TYR 36 1HB TYR 36 -7.632 -12.239 4.846 281 2HB TYR 36 2HB TYR 36 -7.026 -13.293 6.079 282 HD1 TYR 36 1HD TYR 36 -6.422 -12.000 7.948 283 HD2 TYR 36 2HD TYR 36 -5.526 -10.474 4.014 284 HE1 TYR 36 1HE TYR 36 -5.422 -9.964 8.960 285 HE2 TYR 36 2HE TYR 36 -4.538 -8.432 5.032 286 HH TYR 36 HH TYR 36 -4.534 -7.884 8.542 287 1HN NH2 37 NH1 NHE 37 -4.183 -14.896 3.026 288 2HN NH2 37 NH2 NHE 37 -3.347 -15.567 4.414 Start of MODEL 10 1 1H TYR 1 1H TYR 1 -11.702 38.022 -8.270 2 2H TYR 1 2H TYR 1 -13.203 38.669 -8.037 3 3H TYR 1 3H TYR 1 -11.878 39.379 -7.345 4 HA TYR 1 HA TYR 1 -11.598 37.068 -6.230 5 1HB TYR 1 1HB TYR 1 -13.516 39.234 -5.329 6 2HB TYR 1 2HB TYR 1 -12.980 37.891 -4.333 7 HD1 TYR 1 1HD TYR 1 -11.987 41.088 -5.917 8 HD2 TYR 1 2HD TYR 1 -10.636 37.785 -3.455 9 HE1 TYR 1 1HE TYR 1 -9.960 42.348 -5.306 10 HE2 TYR 1 2HE TYR 1 -8.661 39.127 -2.771 11 HH TYR 1 HH TYR 1 -8.152 41.848 -2.720 12 HA PRO 2 HA PRO 2 -15.340 34.944 -7.793 13 1HB PRO 2 1HB PRO 2 -14.157 32.444 -8.116 14 2HB PRO 2 2HB PRO 2 -14.162 33.744 -9.333 15 1HG PRO 2 1HG PRO 2 -11.933 32.840 -7.568 16 2HG PRO 2 2HG PRO 2 -11.878 33.599 -9.183 17 1HD PRO 2 1HD PRO 2 -11.487 34.865 -6.658 18 2HD PRO 2 2HD PRO 2 -11.639 35.665 -8.248 19 H ALA 3 H ALA 3 -15.824 32.355 -6.939 20 HA ALA 3 HA ALA 3 -16.952 32.485 -4.451 21 1HB ALA 3 1HB ALA 3 -15.694 30.086 -5.849 22 2HB ALA 3 2HB ALA 3 -16.823 29.993 -4.485 23 3HB ALA 3 3HB ALA 3 -17.366 30.671 -6.027 24 H LYS 4 H LYS 4 -16.210 32.808 -2.471 25 HA LYS 4 HA LYS 4 -13.464 32.829 -1.716 26 1HB LYS 4 1HB LYS 4 -16.018 33.389 -0.438 27 2HB LYS 4 2HB LYS 4 -15.075 32.343 0.606 28 1HG LYS 4 1HG LYS 4 -14.435 34.407 1.317 29 2HG LYS 4 2HG LYS 4 -13.101 33.968 0.263 30 1HD LYS 4 1HD LYS 4 -15.388 35.532 -0.970 31 2HD LYS 4 2HD LYS 4 -14.397 36.346 0.239 32 1HE LYS 4 1HE LYS 4 -12.360 35.513 -1.141 33 2HE LYS 4 2HE LYS 4 -13.531 35.239 -2.448 34 1HZ LYS 4 1HZ LYS 4 -13.243 37.819 -1.004 35 2HZ LYS 4 2HZ LYS 4 -12.503 37.504 -2.421 36 3HZ LYS 4 3HZ LYS 4 -14.142 37.547 -2.349 37 HA PRO 5 HA PRO 5 -13.849 28.451 0.023 38 1HB PRO 5 1HB PRO 5 -16.117 26.924 -0.295 39 2HB PRO 5 2HB PRO 5 -15.838 28.062 1.047 40 1HG PRO 5 1HG PRO 5 -17.597 28.410 -1.352 41 2HG PRO 5 2HG PRO 5 -17.772 29.065 0.302 42 1HD PRO 5 1HD PRO 5 -16.742 30.391 -1.974 43 2HD PRO 5 2HD PRO 5 -16.689 30.967 -0.285 44 H GLU 6 H GLU 6 -12.702 29.108 -2.162 45 HA GLU 6 HA GLU 6 -12.603 26.628 -3.744 46 1HB GLU 6 1HB GLU 6 -14.296 28.060 -4.883 47 2HB GLU 6 2HB GLU 6 -13.049 29.273 -5.173 48 1HG GLU 6 1HG GLU 6 -12.049 28.063 -6.835 49 2HG GLU 6 2HG GLU 6 -12.324 26.510 -6.051 50 H ALA 7 H ALA 7 -10.861 27.622 -1.828 51 HA ALA 7 HA ALA 7 -8.394 28.004 -3.465 52 1HB ALA 7 1HB ALA 7 -9.166 29.471 -0.932 53 2HB ALA 7 2HB ALA 7 -7.500 29.369 -1.538 54 3HB ALA 7 3HB ALA 7 -8.755 30.143 -2.526 55 HA PRO 8 HA PRO 8 -7.986 24.244 -0.833 56 1HB PRO 8 1HB PRO 8 -7.251 22.486 -2.840 57 2HB PRO 8 2HB PRO 8 -8.933 22.797 -2.332 58 1HG PRO 8 1HG PRO 8 -7.503 23.759 -4.780 59 2HG PRO 8 2HG PRO 8 -9.246 23.433 -4.526 60 1HD PRO 8 1HD PRO 8 -7.941 25.963 -4.471 61 2HD PRO 8 2HD PRO 8 -9.619 25.612 -3.979 62 H GLY 9 H GLY 9 -5.984 22.933 -0.510 63 1HA GLY 9 1HA GLY 9 -3.457 23.692 -1.629 64 2HA GLY 9 2HA GLY 9 -3.754 24.491 -0.077 65 H GLU 10 H GLU 10 -1.687 23.006 0.229 66 HA GLU 10 HA GLU 10 -2.211 20.184 0.692 67 1HB GLU 10 1HB GLU 10 0.104 20.110 1.423 68 2HB GLU 10 2HB GLU 10 -0.078 20.889 -0.131 69 1HG GLU 10 1HG GLU 10 -0.059 22.727 2.246 70 2HG GLU 10 2HG GLU 10 1.445 21.881 1.898 71 H ASP 11 H ASP 11 -4.056 21.619 2.181 72 HA ASP 11 HA ASP 11 -3.238 21.591 5.038 73 1HB ASP 11 1HB ASP 11 -5.639 22.580 3.502 74 2HB ASP 11 2HB ASP 11 -5.820 22.173 5.214 75 H ALA 12 H ALA 12 -2.721 19.341 5.099 76 HA ALA 12 HA ALA 12 -4.857 17.365 4.840 77 1HB ALA 12 1HB ALA 12 -2.237 17.068 4.602 78 2HB ALA 12 2HB ALA 12 -2.304 16.817 6.355 79 3HB ALA 12 3HB ALA 12 -3.233 15.775 5.264 80 H SER 13 H SER 13 -6.524 17.321 6.272 81 HA SER 13 HA SER 13 -5.947 17.830 9.149 82 1HB SER 13 1HB SER 13 -7.264 19.608 7.773 83 2HB SER 13 2HB SER 13 -8.617 18.468 7.894 84 HG SER 13 HG SER 13 -8.708 18.808 10.019 85 HA PRO 14 HA PRO 14 -7.811 13.795 9.665 86 1HB PRO 14 1HB PRO 14 -8.479 13.874 12.367 87 2HB PRO 14 2HB PRO 14 -6.838 13.591 11.716 88 1HG PRO 14 1HG PRO 14 -7.979 16.065 12.950 89 2HG PRO 14 2HG PRO 14 -6.286 15.482 12.919 90 1HD PRO 14 1HD PRO 14 -7.447 17.461 11.269 91 2HD PRO 14 2HD PRO 14 -5.849 16.705 11.028 92 H GLU 15 H GLU 15 -9.894 12.854 10.820 93 HA GLU 15 HA GLU 15 -12.142 12.595 10.722 94 1HB GLU 15 1HB GLU 15 -12.360 15.576 11.241 95 2HB GLU 15 2HB GLU 15 -13.555 14.316 11.536 96 1HG GLU 15 1HG GLU 15 -11.486 13.307 12.992 97 2HG GLU 15 2HG GLU 15 -11.118 15.027 13.112 98 H GLU 16 H GLU 16 -10.771 13.185 8.235 99 HA GLU 16 HA GLU 16 -12.978 13.321 6.381 100 1HB GLU 16 1HB GLU 16 -11.586 15.840 7.050 101 2HB GLU 16 2HB GLU 16 -11.546 15.482 5.324 102 1HG GLU 16 1HG GLU 16 -13.849 15.491 5.062 103 2HG GLU 16 2HG GLU 16 -14.202 15.230 6.750 104 H LEU 17 H LEU 17 -9.341 13.989 6.541 105 HA LEU 17 HA LEU 17 -8.823 12.827 4.023 106 1HB LEU 17 1HB LEU 17 -7.125 14.154 4.750 107 2HB LEU 17 2HB LEU 17 -7.312 13.693 6.435 108 HG LEU 17 HG LEU 17 -6.115 11.736 6.237 109 1HD1 LEU 17 1HD1 LEU 17 -6.478 11.989 3.298 110 2HD1 LEU 17 2HD1 LEU 17 -4.881 11.416 3.810 111 3HD1 LEU 17 3HD1 LEU 17 -6.306 10.544 4.304 112 1HD2 LEU 17 1HD2 LEU 17 -4.649 13.408 6.688 113 2HD2 LEU 17 2HD2 LEU 17 -3.883 12.695 5.284 114 3HD2 LEU 17 3HD2 LEU 17 -4.840 14.180 5.105 115 H SER 18 H SER 18 -8.108 11.397 7.236 116 HA SER 18 HA SER 18 -7.672 8.815 6.127 117 1HB SER 18 1HB SER 18 -7.260 9.882 8.628 118 2HB SER 18 2HB SER 18 -8.646 8.812 8.934 119 HG SER 18 HG SER 18 -6.814 7.577 9.103 120 H ARG 19 H ARG 19 -10.609 10.471 6.702 121 HA ARG 19 HA ARG 19 -12.415 8.292 7.075 122 1HB ARG 19 1HB ARG 19 -12.594 11.016 7.135 123 2HB ARG 19 2HB ARG 19 -13.257 10.743 5.536 124 1HG ARG 19 1HG ARG 19 -14.355 8.968 7.668 125 2HG ARG 19 2HG ARG 19 -14.621 10.681 7.954 126 1HD ARG 19 1HD ARG 19 -16.160 10.878 6.349 127 2HD ARG 19 2HD ARG 19 -15.232 9.939 5.165 128 HE ARG 19 HE ARG 19 -16.088 8.023 6.908 129 1HH1 ARG 19 2HH2 ARG 19 -17.750 10.379 4.958 130 2HH1 ARG 19 1HH2 ARG 19 -19.191 9.411 4.770 131 1HH2 ARG 19 2HH1 ARG 19 -17.884 6.742 6.603 132 2HH2 ARG 19 1HH1 ARG 19 -19.230 7.334 5.686 133 H TYR 20 H TYR 20 -10.757 9.522 4.210 134 HA TYR 20 HA TYR 20 -12.355 8.022 2.298 135 1HB TYR 20 1HB TYR 20 -9.492 8.998 2.018 136 2HB TYR 20 2HB TYR 20 -10.633 8.663 0.724 137 HD1 TYR 20 1HD TYR 20 -13.091 10.110 1.742 138 HD2 TYR 20 2HD TYR 20 -8.938 11.257 1.785 139 HE1 TYR 20 1HE TYR 20 -13.749 12.492 1.950 140 HE2 TYR 20 2HE TYR 20 -9.619 13.668 1.918 141 HH TYR 20 HH TYR 20 -12.761 14.603 2.803 142 H TYR 21 H TYR 21 -9.243 7.498 3.936 143 HA TYR 21 HA TYR 21 -8.722 4.947 2.684 144 1HB TYR 21 1HB TYR 21 -7.170 6.812 3.901 145 2HB TYR 21 2HB TYR 21 -7.367 5.717 5.255 146 HD1 TYR 21 1HD TYR 21 -6.523 5.766 1.597 147 HD2 TYR 21 2HD TYR 21 -5.860 3.860 5.401 148 HE1 TYR 21 1HE TYR 21 -4.704 4.377 0.594 149 HE2 TYR 21 2HE TYR 21 -4.042 2.478 4.388 150 HH TYR 21 HH TYR 21 -3.523 1.647 1.844 151 H ALA 22 H ALA 22 -9.863 5.888 5.926 152 HA ALA 22 HA ALA 22 -10.114 3.337 7.114 153 1HB ALA 22 1HB ALA 22 -11.574 4.497 8.712 154 2HB ALA 22 2HB ALA 22 -10.171 5.510 8.320 155 3HB ALA 22 3HB ALA 22 -11.753 5.867 7.591 156 H SER 23 H SER 23 -12.490 5.230 5.155 157 HA SER 23 HA SER 23 -14.535 3.217 5.367 158 1HB SER 23 1HB SER 23 -14.572 5.772 4.488 159 2HB SER 23 2HB SER 23 -14.529 4.932 2.929 160 HG SER 23 HG SER 23 -16.322 3.648 3.881 161 H LEU 24 H LEU 24 -12.072 3.919 2.780 162 HA LEU 24 HA LEU 24 -12.779 1.702 1.148 163 1HB LEU 24 1HB LEU 24 -11.302 3.736 0.609 164 2HB LEU 24 2HB LEU 24 -10.028 2.928 1.505 165 HG LEU 24 HG LEU 24 -10.529 0.911 -0.153 166 1HD1 LEU 24 1HD1 LEU 24 -12.343 1.422 -1.461 167 2HD1 LEU 24 2HD1 LEU 24 -12.068 3.172 -1.396 168 3HD1 LEU 24 3HD1 LEU 24 -11.102 2.164 -2.470 169 1HD2 LEU 24 1HD2 LEU 24 -9.183 3.171 -1.570 170 2HD2 LEU 24 2HD2 LEU 24 -8.498 2.599 -0.032 171 3HD2 LEU 24 3HD2 LEU 24 -8.721 1.465 -1.364 172 H ARG 25 H ARG 25 -10.665 1.911 3.964 173 HA ARG 25 HA ARG 25 -9.603 -0.716 4.023 174 1HB ARG 25 1HB ARG 25 -8.607 0.982 5.351 175 2HB ARG 25 2HB ARG 25 -10.109 1.257 6.228 176 1HG ARG 25 1HG ARG 25 -9.970 -0.793 7.398 177 2HG ARG 25 2HG ARG 25 -8.722 -1.428 6.309 178 1HD ARG 25 1HD ARG 25 -7.110 0.195 7.188 179 2HD ARG 25 2HD ARG 25 -8.354 0.846 8.283 180 HE ARG 25 HE ARG 25 -8.245 -1.941 8.703 181 1HH1 ARG 25 2HH2 ARG 25 -6.124 0.759 9.254 182 2HH1 ARG 25 1HH2 ARG 25 -5.249 -0.034 10.553 183 1HH2 ARG 25 2HH1 ARG 25 -7.160 -2.917 10.422 184 2HH2 ARG 25 1HH1 ARG 25 -5.902 -2.041 11.233 185 H HIS 26 H HIS 26 -12.875 0.217 4.522 186 HA HIS 26 HA HIS 26 -13.571 -2.070 6.206 187 1HB HIS 26 1HB HIS 26 -14.786 0.175 6.020 188 2HB HIS 26 2HB HIS 26 -15.418 -0.374 4.476 189 HD1 HIS 26 1HD HIS 26 -16.943 -2.750 4.593 190 HE1 HIS 26 1HE HIS 26 -17.957 -2.297 8.696 191 H TYR 27 H TYR 27 -14.334 -1.228 2.804 192 HA TYR 27 HA TYR 27 -15.244 -3.814 2.020 193 1HB TYR 27 1HB TYR 27 -15.566 -1.696 0.743 194 2HB TYR 27 2HB TYR 27 -13.869 -1.713 0.302 195 HD1 TYR 27 1HD TYR 27 -13.417 -2.497 -1.860 196 HD2 TYR 27 2HD TYR 27 -16.801 -4.125 0.262 197 HE1 TYR 27 1HE TYR 27 -13.981 -3.926 -3.820 198 HE2 TYR 27 2HE TYR 27 -17.335 -5.566 -1.696 199 HH TYR 27 HH TYR 27 -15.333 -6.340 -4.036 200 H LEU 28 H LEU 28 -11.956 -2.356 1.713 201 HA LEU 28 HA LEU 28 -10.745 -4.735 0.737 202 1HB LEU 28 1HB LEU 28 -9.161 -3.283 0.328 203 2HB LEU 28 2HB LEU 28 -10.003 -2.092 1.245 204 HG LEU 28 HG LEU 28 -8.900 -3.247 3.304 205 1HD1 LEU 28 1HD1 LEU 28 -7.349 -4.835 2.875 206 2HD1 LEU 28 2HD1 LEU 28 -7.593 -4.658 1.133 207 3HD1 LEU 28 3HD1 LEU 28 -6.371 -3.686 1.959 208 1HD2 LEU 28 1HD2 LEU 28 -6.915 -1.568 1.794 209 2HD2 LEU 28 2HD2 LEU 28 -8.475 -0.871 2.215 210 3HD2 LEU 28 3HD2 LEU 28 -7.439 -1.524 3.496 211 H ASN 29 H ASN 29 -11.954 -4.221 3.911 212 HA ASN 29 HA ASN 29 -10.242 -6.159 5.266 213 1HB ASN 29 1HB ASN 29 -12.022 -4.137 6.057 214 2HB ASN 29 2HB ASN 29 -12.836 -5.575 6.471 215 1HD2 ASN 29 1HD2 ASN 29 -10.571 -3.332 7.410 216 2HD2 ASN 29 2HD2 ASN 29 -9.908 -4.282 8.777 217 H LEU 30 H LEU 30 -13.687 -6.036 4.282 218 HA LEU 30 HA LEU 30 -14.053 -8.859 4.750 219 1HB LEU 30 1HB LEU 30 -16.320 -8.540 3.918 220 2HB LEU 30 2HB LEU 30 -15.860 -7.371 5.143 221 HG LEU 30 HG LEU 30 -15.181 -6.056 2.790 222 1HD1 LEU 30 1HD1 LEU 30 -16.651 -6.364 1.091 223 2HD1 LEU 30 2HD1 LEU 30 -16.608 -8.024 1.686 224 3HD1 LEU 30 3HD1 LEU 30 -17.951 -6.956 2.151 225 1HD2 LEU 30 1HD2 LEU 30 -16.243 -5.071 4.737 226 2HD2 LEU 30 2HD2 LEU 30 -17.080 -4.619 3.237 227 3HD2 LEU 30 3HD2 LEU 30 -17.782 -5.849 4.319 228 H VAL 31 H VAL 31 -12.819 -7.124 2.123 229 HA VAL 31 HA VAL 31 -13.017 -9.274 0.179 230 HB VAL 31 HB VAL 31 -11.557 -6.679 0.241 231 1HG1 VAL 31 1HG1 VAL 31 -11.683 -8.632 -2.083 232 2HG1 VAL 31 2HG1 VAL 31 -11.137 -6.943 -2.198 233 3HG1 VAL 31 3HG1 VAL 31 -10.224 -8.095 -1.219 234 1HG2 VAL 31 1HG2 VAL 31 -14.170 -6.837 -0.079 235 2HG2 VAL 31 2HG2 VAL 31 -13.227 -5.812 -1.160 236 3HG2 VAL 31 3HG2 VAL 31 -13.778 -7.422 -1.690 237 H THR 32 H THR 32 -10.533 -8.110 2.481 238 HA THR 32 HA THR 32 -8.522 -9.921 1.459 239 HB THR 32 HB THR 32 -7.471 -9.465 3.744 240 HG1 THR 32 1HG THR 32 -9.060 -7.191 3.699 241 1HG2 THR 32 1HG2 THR 32 -6.520 -8.422 1.823 242 2HG2 THR 32 2HG2 THR 32 -7.886 -7.308 1.658 243 3HG2 THR 32 3HG2 THR 32 -6.754 -7.138 3.024 244 H ARG 33 H ARG 33 -10.786 -10.059 4.148 245 HA ARG 33 HA ARG 33 -10.062 -12.426 5.434 246 1HB ARG 33 1HB ARG 33 -12.758 -11.259 4.826 247 2HB ARG 33 2HB ARG 33 -12.707 -12.911 5.392 248 1HG ARG 33 1HG ARG 33 -12.439 -12.318 7.481 249 2HG ARG 33 2HG ARG 33 -10.939 -11.486 7.145 250 1HD ARG 33 1HD ARG 33 -11.874 -9.418 7.186 251 2HD ARG 33 2HD ARG 33 -13.346 -9.924 6.370 252 HE ARG 33 HE ARG 33 -12.933 -9.735 9.210 253 1HH1 ARG 33 2HH2 ARG 33 -14.746 -11.519 6.822 254 2HH1 ARG 33 1HH2 ARG 33 -16.047 -11.942 7.910 255 1HH2 ARG 33 2HH1 ARG 33 -14.639 -10.290 10.626 256 2HH2 ARG 33 1HH1 ARG 33 -15.961 -11.232 10.032 257 H GLN 34 H GLN 34 -11.853 -12.400 2.407 258 HA GLN 34 HA GLN 34 -12.281 -15.138 1.931 259 1HB GLN 34 1HB GLN 34 -11.672 -12.749 0.167 260 2HB GLN 34 2HB GLN 34 -11.830 -14.327 -0.561 261 1HG GLN 34 1HG GLN 34 -14.044 -13.606 1.324 262 2HG GLN 34 2HG GLN 34 -13.898 -12.580 -0.097 263 1HE2 GLN 34 1HE2 GLN 34 -15.877 -13.338 -1.086 264 2HE2 GLN 34 2HE2 GLN 34 -15.915 -15.006 -1.689 265 H ARG 35 H ARG 35 -9.271 -13.285 1.439 266 HA ARG 35 HA ARG 35 -7.721 -15.808 1.264 267 1HB ARG 35 1HB ARG 35 -7.603 -13.548 -0.774 268 2HB ARG 35 2HB ARG 35 -6.336 -14.752 -0.581 269 1HG ARG 35 1HG ARG 35 -8.822 -16.196 -0.857 270 2HG ARG 35 2HG ARG 35 -8.792 -14.940 -2.078 271 1HD ARG 35 1HD ARG 35 -7.751 -16.755 -3.117 272 2HD ARG 35 2HD ARG 35 -6.389 -15.771 -2.573 273 HE ARG 35 HE ARG 35 -7.302 -17.861 -0.705 274 1HH1 ARG 35 2HH2 ARG 35 -5.034 -17.119 -3.203 275 2HH1 ARG 35 1HH2 ARG 35 -3.965 -18.454 -2.833 276 1HH2 ARG 35 2HH1 ARG 35 -5.908 -19.591 -0.195 277 2HH2 ARG 35 1HH1 ARG 35 -4.495 -19.852 -1.162 278 H TYR 36 H TYR 36 -7.933 -14.501 3.541 279 HA TYR 36 HA TYR 36 -5.972 -12.437 3.912 280 1HB TYR 36 1HB TYR 36 -8.081 -13.247 5.328 281 2HB TYR 36 2HB TYR 36 -6.893 -14.187 6.193 282 HD1 TYR 36 1HD TYR 36 -5.179 -13.037 7.608 283 HD2 TYR 36 2HD TYR 36 -8.127 -10.820 5.391 284 HE1 TYR 36 1HE TYR 36 -4.683 -10.983 8.958 285 HE2 TYR 36 2HE TYR 36 -7.606 -8.777 6.683 286 HH TYR 36 HH TYR 36 -5.553 -7.920 8.027 287 1HN NH2 37 NH1 NHE 37 -5.866 -15.939 4.859 288 2HN NH2 37 NH2 NHE 37 -4.106 -15.926 5.028 Start of MODEL 11 1 1H TYR 1 1H TYR 1 -5.987 15.183 -18.811 2 2H TYR 1 2H TYR 1 -5.231 14.077 -17.866 3 3H TYR 1 3H TYR 1 -6.480 13.603 -18.838 4 HA TYR 1 HA TYR 1 -8.078 14.419 -17.491 5 1HB TYR 1 1HB TYR 1 -5.890 13.130 -16.134 6 2HB TYR 1 2HB TYR 1 -6.469 14.412 -15.095 7 HD1 TYR 1 1HD TYR 1 -7.995 13.679 -13.489 8 HD2 TYR 1 2HD TYR 1 -8.066 11.841 -17.408 9 HE1 TYR 1 1HE TYR 1 -9.851 12.208 -12.774 10 HE2 TYR 1 2HE TYR 1 -9.929 10.382 -16.681 11 HH TYR 1 HH TYR 1 -11.341 10.630 -13.419 12 HA PRO 2 HA PRO 2 -7.697 18.754 -16.627 13 1HB PRO 2 1HB PRO 2 -9.676 19.088 -14.700 14 2HB PRO 2 2HB PRO 2 -9.968 18.990 -16.455 15 1HG PRO 2 1HG PRO 2 -10.478 16.951 -14.342 16 2HG PRO 2 2HG PRO 2 -11.246 17.144 -15.947 17 1HD PRO 2 1HD PRO 2 -9.202 15.310 -15.203 18 2HD PRO 2 2HD PRO 2 -9.806 15.611 -16.853 19 H ALA 3 H ALA 3 -6.490 19.995 -15.300 20 HA ALA 3 HA ALA 3 -5.548 18.880 -12.707 21 1HB ALA 3 1HB ALA 3 -4.404 20.694 -14.798 22 2HB ALA 3 2HB ALA 3 -3.958 21.006 -13.108 23 3HB ALA 3 3HB ALA 3 -3.644 19.420 -13.819 24 H LYS 4 H LYS 4 -7.578 21.395 -13.937 25 HA LYS 4 HA LYS 4 -7.590 23.522 -12.298 26 1HB LYS 4 1HB LYS 4 -10.160 23.467 -12.461 27 2HB LYS 4 2HB LYS 4 -9.187 23.635 -13.912 28 1HG LYS 4 1HG LYS 4 -9.626 21.500 -14.679 29 2HG LYS 4 2HG LYS 4 -10.053 20.859 -13.103 30 1HD LYS 4 1HD LYS 4 -11.850 23.011 -14.185 31 2HD LYS 4 2HD LYS 4 -11.846 21.461 -15.041 32 1HE LYS 4 1HE LYS 4 -12.179 20.332 -12.773 33 2HE LYS 4 2HE LYS 4 -12.456 21.936 -12.092 34 1HZ LYS 4 1HZ LYS 4 -14.572 21.055 -12.658 35 2HZ LYS 4 2HZ LYS 4 -14.278 22.154 -13.813 36 3HZ LYS 4 3HZ LYS 4 -14.097 20.562 -14.156 37 HA PRO 5 HA PRO 5 -7.998 21.241 -8.426 38 1HB PRO 5 1HB PRO 5 -6.644 23.001 -6.768 39 2HB PRO 5 2HB PRO 5 -5.898 21.735 -7.778 40 1HG PRO 5 1HG PRO 5 -5.983 24.682 -8.241 41 2HG PRO 5 2HG PRO 5 -4.785 23.472 -8.805 42 1HD PRO 5 1HD PRO 5 -6.908 24.612 -10.312 43 2HD PRO 5 2HD PRO 5 -5.890 23.228 -10.777 44 H GLU 6 H GLU 6 -10.140 21.326 -7.987 45 HA GLU 6 HA GLU 6 -11.483 23.815 -7.258 46 1HB GLU 6 1HB GLU 6 -12.505 21.991 -8.647 47 2HB GLU 6 2HB GLU 6 -12.580 20.983 -7.199 48 1HG GLU 6 1HG GLU 6 -13.951 22.839 -6.095 49 2HG GLU 6 2HG GLU 6 -13.905 23.711 -7.615 50 H ALA 7 H ALA 7 -9.793 24.058 -5.482 51 HA ALA 7 HA ALA 7 -11.215 23.614 -2.969 52 1HB ALA 7 1HB ALA 7 -9.959 21.447 -3.265 53 2HB ALA 7 2HB ALA 7 -8.444 22.366 -3.170 54 3HB ALA 7 3HB ALA 7 -9.574 22.339 -1.790 55 HA PRO 8 HA PRO 8 -8.690 27.487 -3.219 56 1HB PRO 8 1HB PRO 8 -10.618 29.236 -2.280 57 2HB PRO 8 2HB PRO 8 -10.409 28.783 -3.991 58 1HG PRO 8 1HG PRO 8 -12.482 27.858 -2.048 59 2HG PRO 8 2HG PRO 8 -12.588 28.030 -3.824 60 1HD PRO 8 1HD PRO 8 -12.167 25.635 -2.363 61 2HD PRO 8 2HD PRO 8 -11.945 25.841 -4.125 62 H GLY 9 H GLY 9 -7.506 28.386 -1.588 63 1HA GLY 9 1HA GLY 9 -7.140 29.127 0.683 64 2HA GLY 9 2HA GLY 9 -8.277 27.899 1.263 65 H GLU 10 H GLU 10 -7.476 25.839 1.761 66 HA GLU 10 HA GLU 10 -5.301 24.625 0.498 67 1HB GLU 10 1HB GLU 10 -4.426 26.466 2.501 68 2HB GLU 10 2HB GLU 10 -4.420 24.923 3.302 69 1HG GLU 10 1HG GLU 10 -2.406 24.563 2.415 70 2HG GLU 10 2HG GLU 10 -3.194 24.290 0.872 71 H ASP 11 H ASP 11 -5.241 22.429 1.153 72 HA ASP 11 HA ASP 11 -7.267 21.538 3.145 73 1HB ASP 11 1HB ASP 11 -7.525 21.036 0.559 74 2HB ASP 11 2HB ASP 11 -6.286 19.825 0.851 75 H ALA 12 H ALA 12 -6.207 18.902 3.012 76 HA ALA 12 HA ALA 12 -4.510 17.440 3.549 77 1HB ALA 12 1HB ALA 12 -2.230 18.005 3.731 78 2HB ALA 12 2HB ALA 12 -2.882 19.128 2.517 79 3HB ALA 12 3HB ALA 12 -2.577 19.684 4.175 80 H SER 13 H SER 13 -6.524 17.942 5.171 81 HA SER 13 HA SER 13 -5.319 18.095 7.894 82 1HB SER 13 1HB SER 13 -7.003 19.965 6.861 83 2HB SER 13 2HB SER 13 -8.180 18.859 7.587 84 HG SER 13 HG SER 13 -5.893 20.020 8.845 85 HA PRO 14 HA PRO 14 -7.219 14.133 8.589 86 1HB PRO 14 1HB PRO 14 -7.319 14.061 11.359 87 2HB PRO 14 2HB PRO 14 -5.835 13.875 10.393 88 1HG PRO 14 1HG PRO 14 -6.798 16.255 11.936 89 2HG PRO 14 2HG PRO 14 -5.122 15.711 11.601 90 1HD PRO 14 1HD PRO 14 -6.580 17.721 10.254 91 2HD PRO 14 2HD PRO 14 -5.028 17.011 9.725 92 H GLU 15 H GLU 15 -9.033 13.305 10.438 93 HA GLU 15 HA GLU 15 -11.257 13.074 10.764 94 1HB GLU 15 1HB GLU 15 -11.442 16.096 10.908 95 2HB GLU 15 2HB GLU 15 -12.502 14.879 11.617 96 1HG GLU 15 1HG GLU 15 -10.188 14.111 12.790 97 2HG GLU 15 2HG GLU 15 -9.762 15.779 12.458 98 H GLU 16 H GLU 16 -10.290 13.475 7.992 99 HA GLU 16 HA GLU 16 -12.767 13.340 6.492 100 1HB GLU 16 1HB GLU 16 -11.418 15.960 6.771 101 2HB GLU 16 2HB GLU 16 -11.624 15.477 5.097 102 1HG GLU 16 1HG GLU 16 -14.047 15.084 6.837 103 2HG GLU 16 2HG GLU 16 -13.536 16.749 6.595 104 H LEU 17 H LEU 17 -9.180 14.143 6.030 105 HA LEU 17 HA LEU 17 -9.006 12.762 3.582 106 1HB LEU 17 1HB LEU 17 -7.274 14.193 3.912 107 2HB LEU 17 2HB LEU 17 -7.184 13.887 5.640 108 HG LEU 17 HG LEU 17 -5.967 11.951 5.425 109 1HD1 LEU 17 1HD1 LEU 17 -6.892 11.832 2.641 110 2HD1 LEU 17 2HD1 LEU 17 -5.140 11.617 2.747 111 3HD1 LEU 17 3HD1 LEU 17 -6.198 10.561 3.661 112 1HD2 LEU 17 1HD2 LEU 17 -3.895 12.778 4.351 113 2HD2 LEU 17 2HD2 LEU 17 -4.842 14.100 3.627 114 3HD2 LEU 17 3HD2 LEU 17 -4.678 13.972 5.385 115 H SER 18 H SER 18 -7.835 11.583 6.773 116 HA SER 18 HA SER 18 -7.515 8.892 5.896 117 1HB SER 18 1HB SER 18 -7.513 10.292 8.524 118 2HB SER 18 2HB SER 18 -7.898 8.562 8.577 119 HG SER 18 HG SER 18 -5.893 8.160 8.192 120 H ARG 19 H ARG 19 -10.422 10.566 6.505 121 HA ARG 19 HA ARG 19 -12.137 8.431 7.372 122 1HB ARG 19 1HB ARG 19 -12.366 11.124 7.073 123 2HB ARG 19 2HB ARG 19 -13.152 10.633 5.582 124 1HG ARG 19 1HG ARG 19 -14.074 9.246 8.091 125 2HG ARG 19 2HG ARG 19 -14.318 10.984 8.020 126 1HD ARG 19 1HD ARG 19 -16.277 10.299 7.147 127 2HD ARG 19 2HD ARG 19 -15.362 10.575 5.667 128 HE ARG 19 HE ARG 19 -14.937 7.887 6.184 129 1HH1 ARG 19 2HH2 ARG 19 -17.813 9.862 5.733 130 2HH1 ARG 19 1HH2 ARG 19 -18.785 8.518 5.202 131 1HH2 ARG 19 2HH1 ARG 19 -16.344 6.142 5.435 132 2HH2 ARG 19 1HH1 ARG 19 -18.022 6.506 5.269 133 H TYR 20 H TYR 20 -10.917 9.473 4.202 134 HA TYR 20 HA TYR 20 -12.546 7.701 2.605 135 1HB TYR 20 1HB TYR 20 -9.745 8.663 1.928 136 2HB TYR 20 2HB TYR 20 -11.042 8.246 0.821 137 HD1 TYR 20 1HD TYR 20 -13.340 9.836 2.023 138 HD2 TYR 20 2HD TYR 20 -9.190 10.861 1.404 139 HE1 TYR 20 1HE TYR 20 -13.924 12.263 1.996 140 HE2 TYR 20 2HE TYR 20 -9.796 13.273 1.342 141 HH TYR 20 HH TYR 20 -11.514 14.833 1.612 142 H TYR 21 H TYR 21 -9.283 7.474 4.021 143 HA TYR 21 HA TYR 21 -8.653 4.872 3.034 144 1HB TYR 21 1HB TYR 21 -7.252 6.837 4.305 145 2HB TYR 21 2HB TYR 21 -7.516 5.784 5.669 146 HD1 TYR 21 1HD TYR 21 -6.922 3.180 5.218 147 HD2 TYR 21 2HD TYR 21 -5.406 6.516 2.949 148 HE1 TYR 21 1HE TYR 21 -5.019 1.785 4.442 149 HE2 TYR 21 2HE TYR 21 -3.489 5.123 2.198 150 HH TYR 21 HH TYR 21 -3.343 1.668 2.769 151 H ALA 22 H ALA 22 -9.970 5.925 6.231 152 HA ALA 22 HA ALA 22 -10.261 3.332 7.324 153 1HB ALA 22 1HB ALA 22 -11.656 4.433 8.984 154 2HB ALA 22 2HB ALA 22 -10.351 5.554 8.545 155 3HB ALA 22 3HB ALA 22 -11.984 5.792 7.882 156 H SER 23 H SER 23 -12.512 5.200 5.240 157 HA SER 23 HA SER 23 -14.584 3.189 5.446 158 1HB SER 23 1HB SER 23 -14.604 5.748 4.535 159 2HB SER 23 2HB SER 23 -14.569 4.881 2.997 160 HG SER 23 HG SER 23 -16.409 3.720 3.667 161 H LEU 24 H LEU 24 -12.126 3.911 2.883 162 HA LEU 24 HA LEU 24 -12.858 1.713 1.225 163 1HB LEU 24 1HB LEU 24 -11.492 3.736 0.627 164 2HB LEU 24 2HB LEU 24 -10.139 3.062 1.506 165 HG LEU 24 HG LEU 24 -11.281 1.112 -0.413 166 1HD1 LEU 24 1HD1 LEU 24 -10.084 2.464 -2.371 167 2HD1 LEU 24 2HD1 LEU 24 -11.799 2.665 -2.009 168 3HD1 LEU 24 3HD1 LEU 24 -10.624 3.862 -1.431 169 1HD2 LEU 24 1HD2 LEU 24 -8.494 2.306 -0.308 170 2HD2 LEU 24 2HD2 LEU 24 -9.045 0.994 0.756 171 3HD2 LEU 24 3HD2 LEU 24 -9.002 0.745 -0.995 172 H ARG 25 H ARG 25 -10.719 1.945 4.023 173 HA ARG 25 HA ARG 25 -9.662 -0.669 4.093 174 1HB ARG 25 1HB ARG 25 -8.767 0.988 5.505 175 2HB ARG 25 2HB ARG 25 -10.324 1.257 6.302 176 1HG ARG 25 1HG ARG 25 -10.248 -0.820 7.432 177 2HG ARG 25 2HG ARG 25 -8.995 -1.438 6.353 178 1HD ARG 25 1HD ARG 25 -7.918 0.874 7.675 179 2HD ARG 25 2HD ARG 25 -8.703 -0.103 8.905 180 HE ARG 25 HE ARG 25 -6.252 -0.691 7.560 181 1HH1 ARG 25 2HH2 ARG 25 -9.073 -2.410 8.664 182 2HH1 ARG 25 1HH2 ARG 25 -8.371 -3.983 8.478 183 1HH2 ARG 25 2HH1 ARG 25 -5.226 -2.703 7.617 184 2HH2 ARG 25 1HH1 ARG 25 -6.120 -4.085 8.182 185 H HIS 26 H HIS 26 -13.011 0.271 4.605 186 HA HIS 26 HA HIS 26 -13.706 -2.065 6.152 187 1HB HIS 26 1HB HIS 26 -14.959 0.153 5.957 188 2HB HIS 26 2HB HIS 26 -15.548 -0.397 4.398 189 HD1 HIS 26 1HD HIS 26 -17.157 -2.699 4.445 190 HE1 HIS 26 1HE HIS 26 -18.088 -2.429 8.581 191 H TYR 27 H TYR 27 -14.468 -1.232 2.753 192 HA TYR 27 HA TYR 27 -15.290 -3.826 1.930 193 1HB TYR 27 1HB TYR 27 -15.617 -1.680 0.672 194 2HB TYR 27 2HB TYR 27 -13.917 -1.672 0.271 195 HD1 TYR 27 1HD TYR 27 -13.078 -2.910 -1.603 196 HD2 TYR 27 2HD TYR 27 -17.087 -3.625 -0.184 197 HE1 TYR 27 1HE TYR 27 -13.558 -4.294 -3.620 198 HE2 TYR 27 2HE TYR 27 -17.552 -5.005 -2.216 199 HH TYR 27 HH TYR 27 -15.829 -6.456 -3.910 200 H LEU 28 H LEU 28 -12.020 -2.302 1.713 201 HA LEU 28 HA LEU 28 -10.795 -4.634 0.665 202 1HB LEU 28 1HB LEU 28 -9.133 -3.242 0.363 203 2HB LEU 28 2HB LEU 28 -10.010 -2.033 1.238 204 HG LEU 28 HG LEU 28 -9.017 -3.264 3.342 205 1HD1 LEU 28 1HD1 LEU 28 -6.625 -3.669 1.521 206 2HD1 LEU 28 2HD1 LEU 28 -7.019 -4.456 3.055 207 3HD1 LEU 28 3HD1 LEU 28 -7.857 -4.918 1.562 208 1HD2 LEU 28 1HD2 LEU 28 -8.527 -0.850 2.337 209 2HD2 LEU 28 2HD2 LEU 28 -7.531 -1.546 3.629 210 3HD2 LEU 28 3HD2 LEU 28 -6.959 -1.551 1.953 211 H ASN 29 H ASN 29 -11.869 -4.107 3.919 212 HA ASN 29 HA ASN 29 -10.230 -6.113 5.196 213 1HB ASN 29 1HB ASN 29 -11.915 -4.126 6.121 214 2HB ASN 29 2HB ASN 29 -12.873 -5.521 6.343 215 1HD2 ASN 29 1HD2 ASN 29 -12.770 -5.612 8.645 216 2HD2 ASN 29 2HD2 ASN 29 -11.227 -5.949 9.413 217 H LEU 30 H LEU 30 -13.690 -6.071 4.217 218 HA LEU 30 HA LEU 30 -14.031 -8.897 4.648 219 1HB LEU 30 1HB LEU 30 -16.286 -8.591 3.743 220 2HB LEU 30 2HB LEU 30 -15.876 -7.450 5.001 221 HG LEU 30 HG LEU 30 -15.182 -6.083 2.665 222 1HD1 LEU 30 1HD1 LEU 30 -16.630 -7.979 1.515 223 2HD1 LEU 30 2HD1 LEU 30 -17.977 -6.978 2.098 224 3HD1 LEU 30 3HD1 LEU 30 -16.750 -6.284 1.024 225 1HD2 LEU 30 1HD2 LEU 30 -17.649 -5.927 4.402 226 2HD2 LEU 30 2HD2 LEU 30 -16.162 -4.982 4.524 227 3HD2 LEU 30 3HD2 LEU 30 -17.256 -4.733 3.148 228 H VAL 31 H VAL 31 -12.811 -7.108 2.029 229 HA VAL 31 HA VAL 31 -12.934 -9.268 0.090 230 HB VAL 31 HB VAL 31 -11.557 -6.633 0.158 231 1HG1 VAL 31 1HG1 VAL 31 -10.093 -7.688 -1.300 232 2HG1 VAL 31 2HG1 VAL 31 -11.344 -8.783 -1.939 233 3HG1 VAL 31 3HG1 VAL 31 -11.319 -7.075 -2.419 234 1HG2 VAL 31 1HG2 VAL 31 -13.720 -7.487 -1.785 235 2HG2 VAL 31 2HG2 VAL 31 -14.148 -6.883 -0.171 236 3HG2 VAL 31 3HG2 VAL 31 -13.217 -5.862 -1.261 237 H THR 32 H THR 32 -10.460 -8.006 2.356 238 HA THR 32 HA THR 32 -8.459 -9.850 1.516 239 HB THR 32 HB THR 32 -7.519 -9.469 3.818 240 HG1 THR 32 1HG THR 32 -9.812 -8.275 4.366 241 1HG2 THR 32 1HG2 THR 32 -6.885 -7.046 3.188 242 2HG2 THR 32 2HG2 THR 32 -6.517 -8.335 2.024 243 3HG2 THR 32 3HG2 THR 32 -7.920 -7.292 1.768 244 H ARG 33 H ARG 33 -10.842 -10.096 4.088 245 HA ARG 33 HA ARG 33 -10.123 -12.461 5.369 246 1HB ARG 33 1HB ARG 33 -12.890 -11.453 4.646 247 2HB ARG 33 2HB ARG 33 -12.658 -13.007 5.432 248 1HG ARG 33 1HG ARG 33 -11.145 -11.507 7.115 249 2HG ARG 33 2HG ARG 33 -12.252 -10.261 6.530 250 1HD ARG 33 1HD ARG 33 -13.546 -11.048 8.254 251 2HD ARG 33 2HD ARG 33 -14.060 -12.223 7.035 252 HE ARG 33 HE ARG 33 -11.697 -13.065 8.521 253 1HH1 ARG 33 2HH2 ARG 33 -15.164 -13.006 8.749 254 2HH1 ARG 33 1HH2 ARG 33 -15.240 -14.268 9.958 255 1HH2 ARG 33 2HH1 ARG 33 -11.792 -14.628 10.115 256 2HH2 ARG 33 1HH1 ARG 33 -13.331 -15.193 10.685 257 H GLN 34 H GLN 34 -11.686 -12.331 2.226 258 HA GLN 34 HA GLN 34 -12.231 -15.021 1.711 259 1HB GLN 34 1HB GLN 34 -12.115 -12.544 0.298 260 2HB GLN 34 2HB GLN 34 -11.105 -13.632 -0.628 261 1HG GLN 34 1HG GLN 34 -13.911 -14.381 0.294 262 2HG GLN 34 2HG GLN 34 -13.622 -13.454 -1.177 263 1HE2 GLN 34 1HE2 GLN 34 -14.349 -16.551 -0.301 264 2HE2 GLN 34 2HE2 GLN 34 -13.428 -17.330 -1.602 265 H ARG 35 H ARG 35 -9.111 -13.355 1.550 266 HA ARG 35 HA ARG 35 -7.680 -15.945 1.442 267 1HB ARG 35 1HB ARG 35 -7.186 -13.606 -0.453 268 2HB ARG 35 2HB ARG 35 -6.025 -14.909 -0.150 269 1HG ARG 35 1HG ARG 35 -7.849 -16.565 -0.790 270 2HG ARG 35 2HG ARG 35 -8.783 -15.184 -1.404 271 1HD ARG 35 1HD ARG 35 -7.135 -14.667 -3.048 272 2HD ARG 35 2HD ARG 35 -5.909 -15.683 -2.261 273 HE ARG 35 HE ARG 35 -7.880 -17.485 -2.845 274 1HH1 ARG 35 2HH2 ARG 35 -6.088 -15.249 -4.836 275 2HH1 ARG 35 1HH2 ARG 35 -6.121 -16.269 -6.247 276 1HH2 ARG 35 2HH1 ARG 35 -7.960 -18.772 -4.665 277 2HH2 ARG 35 1HH1 ARG 35 -7.296 -18.250 -6.170 278 H TYR 36 H TYR 36 -8.083 -14.841 3.758 279 HA TYR 36 HA TYR 36 -5.611 -13.302 4.419 280 1HB TYR 36 1HB TYR 36 -7.997 -12.446 4.902 281 2HB TYR 36 2HB TYR 36 -8.021 -13.591 6.220 282 HD1 TYR 36 1HD TYR 36 -5.603 -11.100 4.710 283 HD2 TYR 36 2HD TYR 36 -7.597 -12.484 8.276 284 HE1 TYR 36 1HE TYR 36 -4.485 -9.312 6.027 285 HE2 TYR 36 2HE TYR 36 -6.509 -10.659 9.584 286 HH TYR 36 HH TYR 36 -5.493 -8.414 9.155 287 1HN NH2 37 NH1 NHE 37 -4.808 -15.743 3.990 288 2HN NH2 37 NH2 NHE 37 -4.613 -16.614 5.524 Start of MODEL 12 1 1H TYR 1 1H TYR 1 -15.518 29.343 -3.273 2 2H TYR 1 2H TYR 1 -15.730 30.813 -3.992 3 3H TYR 1 3H TYR 1 -15.959 30.630 -2.361 4 HA TYR 1 HA TYR 1 -18.035 30.771 -3.773 5 1HB TYR 1 1HB TYR 1 -16.880 28.067 -4.524 6 2HB TYR 1 2HB TYR 1 -18.603 28.359 -4.591 7 HD1 TYR 1 1HD TYR 1 -19.481 30.350 -5.978 8 HD2 TYR 1 2HD TYR 1 -15.506 28.708 -6.411 9 HE1 TYR 1 1HE TYR 1 -19.330 31.320 -8.255 10 HE2 TYR 1 2HE TYR 1 -15.361 29.693 -8.690 11 HH TYR 1 HH TYR 1 -18.108 31.379 -10.217 12 HA PRO 2 HA PRO 2 -19.684 29.018 0.000 13 1HB PRO 2 1HB PRO 2 -22.373 28.923 -0.529 14 2HB PRO 2 2HB PRO 2 -21.468 30.431 -0.264 15 1HG PRO 2 1HG PRO 2 -22.413 29.253 -2.857 16 2HG PRO 2 2HG PRO 2 -22.267 30.970 -2.372 17 1HD PRO 2 1HD PRO 2 -20.441 29.484 -3.928 18 2HD PRO 2 2HD PRO 2 -20.121 31.071 -3.171 19 H ALA 3 H ALA 3 -18.312 27.155 -0.966 20 HA ALA 3 HA ALA 3 -19.954 24.711 -0.822 21 1HB ALA 3 1HB ALA 3 -17.879 25.295 -2.993 22 2HB ALA 3 2HB ALA 3 -18.565 23.690 -2.666 23 3HB ALA 3 3HB ALA 3 -19.620 25.001 -3.220 24 H LYS 4 H LYS 4 -18.516 22.820 -0.394 25 HA LYS 4 HA LYS 4 -16.931 23.211 1.891 26 1HB LYS 4 1HB LYS 4 -16.407 20.842 1.708 27 2HB LYS 4 2HB LYS 4 -18.089 21.115 1.263 28 1HG LYS 4 1HG LYS 4 -17.284 21.138 -1.194 29 2HG LYS 4 2HG LYS 4 -15.728 20.587 -0.589 30 1HD LYS 4 1HD LYS 4 -16.485 18.477 -0.732 31 2HD LYS 4 2HD LYS 4 -17.538 18.823 0.629 32 1HE LYS 4 1HE LYS 4 -18.858 17.878 -1.149 33 2HE LYS 4 2HE LYS 4 -19.332 19.570 -0.950 34 1HZ LYS 4 1HZ LYS 4 -17.218 19.158 -2.865 35 2HZ LYS 4 2HZ LYS 4 -18.630 18.384 -3.263 36 3HZ LYS 4 3HZ LYS 4 -18.620 20.015 -3.031 37 HA PRO 5 HA PRO 5 -13.003 24.429 0.290 38 1HB PRO 5 1HB PRO 5 -11.258 23.542 2.240 39 2HB PRO 5 2HB PRO 5 -12.344 24.951 2.394 40 1HG PRO 5 1HG PRO 5 -12.645 22.217 3.580 41 2HG PRO 5 2HG PRO 5 -13.199 23.799 4.208 42 1HD PRO 5 1HD PRO 5 -14.766 21.874 2.867 43 2HD PRO 5 2HD PRO 5 -15.224 23.575 3.168 44 H GLU 6 H GLU 6 -13.052 23.168 -1.593 45 HA GLU 6 HA GLU 6 -11.612 20.564 -1.563 46 1HB GLU 6 1HB GLU 6 -13.921 21.359 -2.850 47 2HB GLU 6 2HB GLU 6 -12.749 21.521 -4.145 48 1HG GLU 6 1HG GLU 6 -13.080 19.033 -2.409 49 2HG GLU 6 2HG GLU 6 -13.937 19.287 -3.920 50 H ALA 7 H ALA 7 -9.563 21.394 -1.084 51 HA ALA 7 HA ALA 7 -8.185 22.575 -3.422 52 1HB ALA 7 1HB ALA 7 -8.685 24.410 -1.826 53 2HB ALA 7 2HB ALA 7 -7.821 23.520 -0.543 54 3HB ALA 7 3HB ALA 7 -6.953 24.124 -1.962 55 HA PRO 8 HA PRO 8 -5.265 19.394 -2.455 56 1HB PRO 8 1HB PRO 8 -2.961 20.327 -3.656 57 2HB PRO 8 2HB PRO 8 -4.363 19.677 -4.549 58 1HG PRO 8 1HG PRO 8 -3.526 22.534 -4.168 59 2HG PRO 8 2HG PRO 8 -4.364 21.768 -5.552 60 1HD PRO 8 1HD PRO 8 -5.545 23.278 -3.476 61 2HD PRO 8 2HD PRO 8 -6.414 22.238 -4.642 62 H GLY 9 H GLY 9 -3.466 18.851 -1.203 63 1HA GLY 9 1HA GLY 9 -1.996 18.965 0.588 64 2HA GLY 9 2HA GLY 9 -1.971 20.730 0.445 65 H GLU 10 H GLU 10 -2.090 19.279 2.934 66 HA GLU 10 HA GLU 10 -4.156 20.714 4.230 67 1HB GLU 10 1HB GLU 10 -5.076 18.229 3.158 68 2HB GLU 10 2HB GLU 10 -4.811 17.916 4.866 69 1HG GLU 10 1HG GLU 10 -6.253 19.806 5.482 70 2HG GLU 10 2HG GLU 10 -6.417 20.274 3.788 71 H ASP 11 H ASP 11 -3.513 21.016 6.324 72 HA ASP 11 HA ASP 11 -1.575 19.107 7.547 73 1HB ASP 11 1HB ASP 11 -0.485 21.171 6.557 74 2HB ASP 11 2HB ASP 11 -1.350 22.127 7.752 75 H ALA 12 H ALA 12 -3.540 18.234 8.515 76 HA ALA 12 HA ALA 12 -4.041 19.479 11.103 77 1HB ALA 12 1HB ALA 12 -5.768 20.383 9.339 78 2HB ALA 12 2HB ALA 12 -6.483 18.762 9.442 79 3HB ALA 12 3HB ALA 12 -6.368 19.790 10.891 80 H SER 13 H SER 13 -5.579 18.012 12.392 81 HA SER 13 HA SER 13 -4.527 15.398 12.640 82 1HB SER 13 1HB SER 13 -5.537 16.390 14.525 83 2HB SER 13 2HB SER 13 -7.040 16.759 13.654 84 HG SER 13 HG SER 13 -7.686 15.011 14.575 85 HA PRO 14 HA PRO 14 -6.764 13.205 9.460 86 1HB PRO 14 1HB PRO 14 -6.508 10.591 10.377 87 2HB PRO 14 2HB PRO 14 -5.225 11.551 9.602 88 1HG PRO 14 1HG PRO 14 -5.660 10.912 12.497 89 2HG PRO 14 2HG PRO 14 -4.122 11.119 11.595 90 1HD PRO 14 1HD PRO 14 -5.352 13.029 13.239 91 2HD PRO 14 2HD PRO 14 -4.102 13.373 12.014 92 H GLU 15 H GLU 15 -8.556 14.540 10.821 93 HA GLU 15 HA GLU 15 -10.665 12.731 11.886 94 1HB GLU 15 1HB GLU 15 -11.704 14.794 12.718 95 2HB GLU 15 2HB GLU 15 -10.098 14.503 13.353 96 1HG GLU 15 1HG GLU 15 -9.139 16.287 12.209 97 2HG GLU 15 2HG GLU 15 -10.391 16.338 10.974 98 H GLU 16 H GLU 16 -9.957 13.306 8.956 99 HA GLU 16 HA GLU 16 -12.594 13.144 7.834 100 1HB GLU 16 1HB GLU 16 -11.462 15.842 8.116 101 2HB GLU 16 2HB GLU 16 -11.780 15.453 6.425 102 1HG GLU 16 1HG GLU 16 -14.060 15.115 6.738 103 2HG GLU 16 2HG GLU 16 -13.934 14.789 8.444 104 H LEU 17 H LEU 17 -9.127 13.952 7.015 105 HA LEU 17 HA LEU 17 -9.208 12.927 4.403 106 1HB LEU 17 1HB LEU 17 -7.368 14.201 4.759 107 2HB LEU 17 2HB LEU 17 -7.187 13.719 6.435 108 HG LEU 17 HG LEU 17 -6.078 11.732 5.900 109 1HD1 LEU 17 1HD1 LEU 17 -6.668 10.615 3.993 110 2HD1 LEU 17 2HD1 LEU 17 -7.096 12.106 3.127 111 3HD1 LEU 17 3HD1 LEU 17 -5.410 11.562 3.218 112 1HD2 LEU 17 1HD2 LEU 17 -4.050 12.583 4.733 113 2HD2 LEU 17 2HD2 LEU 17 -4.971 14.048 4.304 114 3HD2 LEU 17 3HD2 LEU 17 -4.663 13.638 6.009 115 H SER 18 H SER 18 -7.847 11.263 7.294 116 HA SER 18 HA SER 18 -7.674 8.734 5.967 117 1HB SER 18 1HB SER 18 -7.390 9.699 8.748 118 2HB SER 18 2HB SER 18 -7.898 8.015 8.615 119 HG SER 18 HG SER 18 -5.701 9.050 7.145 120 H ARG 19 H ARG 19 -10.453 10.344 7.125 121 HA ARG 19 HA ARG 19 -12.160 8.104 7.694 122 1HB ARG 19 1HB ARG 19 -12.335 10.817 7.897 123 2HB ARG 19 2HB ARG 19 -13.236 10.595 6.404 124 1HG ARG 19 1HG ARG 19 -14.050 8.716 8.564 125 2HG ARG 19 2HG ARG 19 -14.113 10.400 9.043 126 1HD ARG 19 1HD ARG 19 -15.351 10.494 6.541 127 2HD ARG 19 2HD ARG 19 -15.817 8.904 7.131 128 HE ARG 19 HE ARG 19 -17.077 9.915 8.830 129 1HH1 ARG 19 2HH2 ARG 19 -15.107 12.404 7.334 130 2HH1 ARG 19 1HH2 ARG 19 -15.791 13.686 8.275 131 1HH2 ARG 19 2HH1 ARG 19 -17.890 11.605 10.091 132 2HH2 ARG 19 1HH1 ARG 19 -17.479 13.242 9.670 133 H TYR 20 H TYR 20 -11.083 9.629 4.677 134 HA TYR 20 HA TYR 20 -12.927 8.216 2.937 135 1HB TYR 20 1HB TYR 20 -10.198 9.338 2.220 136 2HB TYR 20 2HB TYR 20 -11.585 9.115 1.162 137 HD1 TYR 20 1HD TYR 20 -9.742 11.647 2.019 138 HD2 TYR 20 2HD TYR 20 -13.754 10.362 2.924 139 HE1 TYR 20 1HE TYR 20 -10.391 14.002 2.512 140 HE2 TYR 20 2HE TYR 20 -14.372 12.714 3.448 141 HH TYR 20 HH TYR 20 -12.329 15.429 2.764 142 H TYR 21 H TYR 21 -9.544 7.759 3.886 143 HA TYR 21 HA TYR 21 -9.106 5.348 2.414 144 1HB TYR 21 1HB TYR 21 -7.492 7.131 3.590 145 2HB TYR 21 2HB TYR 21 -7.535 5.984 4.909 146 HD1 TYR 21 1HD TYR 21 -6.283 3.899 4.751 147 HD2 TYR 21 2HD TYR 21 -6.753 6.430 1.285 148 HE1 TYR 21 1HE TYR 21 -4.529 2.599 3.559 149 HE2 TYR 21 2HE TYR 21 -5.003 5.122 0.097 150 HH TYR 21 HH TYR 21 -3.138 2.557 1.673 151 H ALA 22 H ALA 22 -9.865 5.889 5.863 152 HA ALA 22 HA ALA 22 -9.997 3.210 6.762 153 1HB ALA 22 1HB ALA 22 -11.491 4.202 8.547 154 2HB ALA 22 2HB ALA 22 -9.928 5.021 8.334 155 3HB ALA 22 3HB ALA 22 -11.413 5.736 7.672 156 H SER 23 H SER 23 -12.433 5.191 5.065 157 HA SER 23 HA SER 23 -14.567 3.281 5.344 158 1HB SER 23 1HB SER 23 -14.769 5.749 4.696 159 2HB SER 23 2HB SER 23 -14.253 5.274 3.068 160 HG SER 23 HG SER 23 -16.098 3.565 3.688 161 H LEU 24 H LEU 24 -12.270 3.965 2.625 162 HA LEU 24 HA LEU 24 -13.206 1.758 1.047 163 1HB LEU 24 1HB LEU 24 -11.911 3.890 0.398 164 2HB LEU 24 2HB LEU 24 -10.447 3.020 0.841 165 HG LEU 24 HG LEU 24 -12.344 1.575 -1.004 166 1HD1 LEU 24 1HD1 LEU 24 -11.354 2.901 -2.975 167 2HD1 LEU 24 2HD1 LEU 24 -12.640 3.665 -2.033 168 3HD1 LEU 24 3HD1 LEU 24 -10.953 4.154 -1.780 169 1HD2 LEU 24 1HD2 LEU 24 -10.272 0.958 -2.159 170 2HD2 LEU 24 2HD2 LEU 24 -9.331 2.034 -1.103 171 3HD2 LEU 24 3HD2 LEU 24 -10.155 0.603 -0.432 172 H ARG 25 H ARG 25 -10.713 2.030 3.500 173 HA ARG 25 HA ARG 25 -9.558 -0.539 3.400 174 1HB ARG 25 1HB ARG 25 -8.555 1.125 4.743 175 2HB ARG 25 2HB ARG 25 -10.020 1.315 5.704 176 1HG ARG 25 1HG ARG 25 -9.737 -0.691 6.858 177 2HG ARG 25 2HG ARG 25 -8.602 -1.353 5.667 178 1HD ARG 25 1HD ARG 25 -6.811 -0.054 6.407 179 2HD ARG 25 2HD ARG 25 -7.854 1.122 7.235 180 HE ARG 25 HE ARG 25 -8.345 -1.285 8.526 181 1HH1 ARG 25 2HH2 ARG 25 -5.431 0.554 8.000 182 2HH1 ARG 25 1HH2 ARG 25 -4.700 0.065 9.501 183 1HH2 ARG 25 2HH1 ARG 25 -7.443 -1.856 10.473 184 2HH2 ARG 25 1HH1 ARG 25 -5.826 -1.363 10.859 185 H HIS 26 H HIS 26 -12.778 0.329 4.545 186 HA HIS 26 HA HIS 26 -13.259 -2.026 6.076 187 1HB HIS 26 1HB HIS 26 -14.621 0.126 5.986 188 2HB HIS 26 2HB HIS 26 -15.320 -0.456 4.486 189 HD1 HIS 26 1HD HIS 26 -16.669 -2.939 4.690 190 HE1 HIS 26 1HE HIS 26 -17.491 -2.534 8.833 191 H TYR 27 H TYR 27 -14.323 -1.299 2.749 192 HA TYR 27 HA TYR 27 -15.166 -3.924 2.024 193 1HB TYR 27 1HB TYR 27 -15.637 -1.814 0.791 194 2HB TYR 27 2HB TYR 27 -13.999 -1.772 0.225 195 HD1 TYR 27 1HD TYR 27 -13.350 -2.978 -1.721 196 HD2 TYR 27 2HD TYR 27 -17.120 -3.876 0.159 197 HE1 TYR 27 1HE TYR 27 -13.973 -4.432 -3.646 198 HE2 TYR 27 2HE TYR 27 -17.746 -5.306 -1.774 199 HH TYR 27 HH TYR 27 -17.020 -5.362 -4.345 200 H LEU 28 H LEU 28 -11.961 -2.325 1.517 201 HA LEU 28 HA LEU 28 -10.725 -4.615 0.390 202 1HB LEU 28 1HB LEU 28 -9.201 -3.103 -0.058 203 2HB LEU 28 2HB LEU 28 -10.035 -1.968 0.970 204 HG LEU 28 HG LEU 28 -8.772 -3.159 2.897 205 1HD1 LEU 28 1HD1 LEU 28 -6.795 -4.318 2.416 206 2HD1 LEU 28 2HD1 LEU 28 -7.787 -4.837 1.047 207 3HD1 LEU 28 3HD1 LEU 28 -6.598 -3.570 0.814 208 1HD2 LEU 28 1HD2 LEU 28 -6.786 -1.489 1.414 209 2HD2 LEU 28 2HD2 LEU 28 -8.356 -0.758 1.669 210 3HD2 LEU 28 3HD2 LEU 28 -7.430 -1.355 3.056 211 H ASN 29 H ASN 29 -11.469 -4.018 3.714 212 HA ASN 29 HA ASN 29 -9.790 -6.018 4.899 213 1HB ASN 29 1HB ASN 29 -11.382 -3.989 5.896 214 2HB ASN 29 2HB ASN 29 -12.346 -5.381 6.223 215 1HD2 ASN 29 1HD2 ASN 29 -11.541 -6.911 7.828 216 2HD2 ASN 29 2HD2 ASN 29 -10.155 -6.420 8.815 217 H LEU 30 H LEU 30 -13.296 -6.023 4.027 218 HA LEU 30 HA LEU 30 -13.512 -8.854 4.580 219 1HB LEU 30 1HB LEU 30 -15.835 -8.674 3.911 220 2HB LEU 30 2HB LEU 30 -15.365 -7.468 5.089 221 HG LEU 30 HG LEU 30 -14.961 -6.149 2.673 222 1HD1 LEU 30 1HD1 LEU 30 -17.695 -7.336 2.361 223 2HD1 LEU 30 2HD1 LEU 30 -16.689 -6.471 1.187 224 3HD1 LEU 30 3HD1 LEU 30 -16.290 -8.134 1.632 225 1HD2 LEU 30 1HD2 LEU 30 -16.917 -4.829 3.272 226 2HD2 LEU 30 2HD2 LEU 30 -17.389 -6.066 4.456 227 3HD2 LEU 30 3HD2 LEU 30 -15.887 -5.163 4.676 228 H VAL 31 H VAL 31 -12.577 -7.093 1.840 229 HA VAL 31 HA VAL 31 -12.923 -9.170 -0.135 230 HB VAL 31 HB VAL 31 -11.293 -6.679 -0.005 231 1HG1 VAL 31 1HG1 VAL 31 -10.988 -6.876 -2.508 232 2HG1 VAL 31 2HG1 VAL 31 -9.994 -7.972 -1.542 233 3HG1 VAL 31 3HG1 VAL 31 -11.456 -8.582 -2.357 234 1HG2 VAL 31 1HG2 VAL 31 -12.914 -5.663 -1.265 235 2HG2 VAL 31 2HG2 VAL 31 -13.513 -7.171 -1.991 236 3HG2 VAL 31 3HG2 VAL 31 -13.932 -6.756 -0.324 237 H THR 32 H THR 32 -10.274 -8.250 2.013 238 HA THR 32 HA THR 32 -8.515 -10.343 0.935 239 HB THR 32 HB THR 32 -7.129 -9.569 2.972 240 HG1 THR 32 1HG THR 32 -8.719 -7.236 2.709 241 1HG2 THR 32 1HG2 THR 32 -6.518 -9.070 0.660 242 2HG2 THR 32 2HG2 THR 32 -7.670 -7.724 0.610 243 3HG2 THR 32 3HG2 THR 32 -6.243 -7.640 1.668 244 H ARG 33 H ARG 33 -10.374 -9.773 3.858 245 HA ARG 33 HA ARG 33 -9.672 -11.968 5.434 246 1HB ARG 33 1HB ARG 33 -12.034 -10.260 5.236 247 2HB ARG 33 2HB ARG 33 -12.488 -11.874 5.716 248 1HG ARG 33 1HG ARG 33 -11.193 -11.855 7.668 249 2HG ARG 33 2HG ARG 33 -10.165 -10.516 7.115 250 1HD ARG 33 1HD ARG 33 -11.974 -8.938 7.284 251 2HD ARG 33 2HD ARG 33 -13.143 -10.218 7.677 252 HE ARG 33 HE ARG 33 -11.079 -10.353 9.603 253 1HH1 ARG 33 2HH2 ARG 33 -13.620 -8.113 8.745 254 2HH1 ARG 33 1HH2 ARG 33 -13.683 -7.392 10.332 255 1HH2 ARG 33 2HH1 ARG 33 -11.216 -9.424 11.673 256 2HH2 ARG 33 1HH1 ARG 33 -12.405 -8.218 11.973 257 H GLN 34 H GLN 34 -11.767 -12.086 2.639 258 HA GLN 34 HA GLN 34 -12.800 -14.657 2.766 259 1HB GLN 34 1HB GLN 34 -12.540 -12.615 0.785 260 2HB GLN 34 2HB GLN 34 -11.778 -14.029 0.072 261 1HG GLN 34 1HG GLN 34 -14.125 -15.091 1.186 262 2HG GLN 34 2HG GLN 34 -14.620 -13.468 0.730 263 1HE2 GLN 34 1HE2 GLN 34 -16.043 -15.239 -0.478 264 2HE2 GLN 34 2HE2 GLN 34 -15.461 -15.572 -2.110 265 H ARG 35 H ARG 35 -9.492 -13.721 1.960 266 HA ARG 35 HA ARG 35 -8.643 -16.573 2.026 267 1HB ARG 35 1HB ARG 35 -8.023 -14.417 0.003 268 2HB ARG 35 2HB ARG 35 -6.771 -15.593 0.359 269 1HG ARG 35 1HG ARG 35 -9.591 -16.425 -0.420 270 2HG ARG 35 2HG ARG 35 -8.311 -16.158 -1.598 271 1HD ARG 35 1HD ARG 35 -8.090 -18.121 0.723 272 2HD ARG 35 2HD ARG 35 -8.614 -18.572 -0.900 273 HE ARG 35 HE ARG 35 -6.269 -17.343 -1.441 274 1HH1 ARG 35 2HH2 ARG 35 -6.933 -19.826 0.929 275 2HH1 ARG 35 1HH2 ARG 35 -5.294 -20.416 0.949 276 1HH2 ARG 35 2HH1 ARG 35 -4.205 -18.214 -1.500 277 2HH2 ARG 35 1HH1 ARG 35 -3.770 -19.493 -0.413 278 H TYR 36 H TYR 36 -8.874 -15.052 4.275 279 HA TYR 36 HA TYR 36 -6.005 -14.833 5.089 280 1HB TYR 36 1HB TYR 36 -7.490 -12.654 4.629 281 2HB TYR 36 2HB TYR 36 -8.023 -12.973 6.271 282 HD1 TYR 36 1HD TYR 36 -6.751 -12.010 8.007 283 HD2 TYR 36 2HD TYR 36 -4.933 -12.696 4.159 284 HE1 TYR 36 1HE TYR 36 -4.693 -10.797 8.759 285 HE2 TYR 36 2HE TYR 36 -2.870 -11.535 4.927 286 HH TYR 36 HH TYR 36 -1.753 -11.095 7.143 287 1HN NH2 37 NH1 NHE 37 -7.646 -17.187 5.473 288 2HN NH2 37 NH2 NHE 37 -7.907 -17.275 7.225 Start of MODEL 13 1 1H TYR 1 1H TYR 1 -3.370 31.464 -4.723 2 2H TYR 1 2H TYR 1 -2.103 31.332 -3.688 3 3H TYR 1 3H TYR 1 -2.045 32.425 -4.911 4 HA TYR 1 HA TYR 1 -2.146 30.637 -6.537 5 1HB TYR 1 1HB TYR 1 0.131 31.320 -4.873 6 2HB TYR 1 2HB TYR 1 0.249 29.662 -5.425 7 HD1 TYR 1 1HD TYR 1 -0.133 29.168 -7.968 8 HD2 TYR 1 2HD TYR 1 0.798 33.069 -6.329 9 HE1 TYR 1 1HE TYR 1 0.822 29.857 -10.145 10 HE2 TYR 1 2HE TYR 1 1.751 33.741 -8.536 11 HH TYR 1 HH TYR 1 2.133 31.481 -11.219 12 HA PRO 2 HA PRO 2 -1.944 26.499 -4.287 13 1HB PRO 2 1HB PRO 2 -1.714 26.240 -1.568 14 2HB PRO 2 2HB PRO 2 -0.338 26.479 -2.672 15 1HG PRO 2 1HG PRO 2 -1.658 28.486 -0.872 16 2HG PRO 2 2HG PRO 2 0.062 28.336 -1.344 17 1HD PRO 2 1HD PRO 2 -1.849 30.077 -2.454 18 2HD PRO 2 2HD PRO 2 -0.246 29.688 -3.149 19 H ALA 3 H ALA 3 -4.047 27.405 -5.115 20 HA ALA 3 HA ALA 3 -6.314 26.806 -3.248 21 1HB ALA 3 1HB ALA 3 -7.602 28.319 -4.911 22 2HB ALA 3 2HB ALA 3 -6.492 29.090 -3.775 23 3HB ALA 3 3HB ALA 3 -6.005 28.854 -5.470 24 H LYS 4 H LYS 4 -4.661 24.951 -4.924 25 HA LYS 4 HA LYS 4 -6.882 23.634 -6.354 26 1HB LYS 4 1HB LYS 4 -4.196 24.453 -7.483 27 2HB LYS 4 2HB LYS 4 -4.896 22.942 -8.026 28 1HG LYS 4 1HG LYS 4 -6.345 23.951 -9.382 29 2HG LYS 4 2HG LYS 4 -6.984 24.960 -8.092 30 1HD LYS 4 1HD LYS 4 -5.213 26.616 -8.432 31 2HD LYS 4 2HD LYS 4 -4.471 25.614 -9.684 32 1HE LYS 4 1HE LYS 4 -7.335 25.958 -10.168 33 2HE LYS 4 2HE LYS 4 -6.580 27.536 -9.979 34 1HZ LYS 4 1HZ LYS 4 -5.347 25.538 -11.760 35 2HZ LYS 4 2HZ LYS 4 -6.610 26.455 -12.297 36 3HZ LYS 4 3HZ LYS 4 -5.230 27.175 -11.809 37 HA PRO 5 HA PRO 5 -5.474 20.091 -4.167 38 1HB PRO 5 1HB PRO 5 -6.422 18.020 -5.725 39 2HB PRO 5 2HB PRO 5 -7.441 19.122 -4.782 40 1HG PRO 5 1HG PRO 5 -6.899 19.142 -7.740 41 2HG PRO 5 2HG PRO 5 -8.402 19.534 -6.856 42 1HD PRO 5 1HD PRO 5 -6.547 21.382 -7.850 43 2HD PRO 5 2HD PRO 5 -7.783 21.719 -6.605 44 H GLU 6 H GLU 6 -3.291 21.198 -5.225 45 HA GLU 6 HA GLU 6 -1.495 19.017 -5.536 46 1HB GLU 6 1HB GLU 6 -2.595 19.656 -7.992 47 2HB GLU 6 2HB GLU 6 -1.193 20.714 -7.992 48 1HG GLU 6 1HG GLU 6 0.282 18.793 -7.534 49 2HG GLU 6 2HG GLU 6 -1.110 17.724 -7.373 50 H ALA 7 H ALA 7 0.028 19.763 -4.090 51 HA ALA 7 HA ALA 7 1.283 22.353 -4.620 52 1HB ALA 7 1HB ALA 7 -0.587 22.677 -2.907 53 2HB ALA 7 2HB ALA 7 0.342 21.623 -1.817 54 3HB ALA 7 3HB ALA 7 1.030 23.161 -2.372 55 HA PRO 8 HA PRO 8 4.813 19.874 -3.417 56 1HB PRO 8 1HB PRO 8 6.692 21.797 -2.814 57 2HB PRO 8 2HB PRO 8 6.152 21.421 -4.473 58 1HG PRO 8 1HG PRO 8 5.400 23.742 -2.735 59 2HG PRO 8 2HG PRO 8 5.568 23.663 -4.514 60 1HD PRO 8 1HD PRO 8 3.159 23.526 -3.028 61 2HD PRO 8 2HD PRO 8 3.358 23.103 -4.758 62 H GLY 9 H GLY 9 6.204 19.339 -1.663 63 1HA GLY 9 1HA GLY 9 6.733 18.914 0.554 64 2HA GLY 9 2HA GLY 9 5.771 20.304 1.053 65 H GLU 10 H GLU 10 5.866 17.585 2.219 66 HA GLU 10 HA GLU 10 3.250 16.392 1.661 67 1HB GLU 10 1HB GLU 10 5.690 15.642 3.152 68 2HB GLU 10 2HB GLU 10 4.197 15.199 3.998 69 1HG GLU 10 1HG GLU 10 3.344 14.017 2.070 70 2HG GLU 10 2HG GLU 10 4.698 14.555 1.068 71 H ASP 11 H ASP 11 2.320 18.579 1.911 72 HA ASP 11 HA ASP 11 1.542 19.147 4.732 73 1HB ASP 11 1HB ASP 11 2.625 20.869 2.922 74 2HB ASP 11 2HB ASP 11 0.918 21.160 2.623 75 H ALA 12 H ALA 12 0.035 17.480 4.866 76 HA ALA 12 HA ALA 12 -2.585 18.029 3.538 77 1HB ALA 12 1HB ALA 12 -2.923 15.561 3.436 78 2HB ALA 12 2HB ALA 12 -1.610 16.137 2.391 79 3HB ALA 12 3HB ALA 12 -1.234 15.331 3.933 80 H SER 13 H SER 13 -3.102 19.300 5.482 81 HA SER 13 HA SER 13 -3.048 18.378 8.044 82 1HB SER 13 1HB SER 13 -5.405 19.943 7.668 83 2HB SER 13 2HB SER 13 -3.833 20.443 8.308 84 HG SER 13 HG SER 13 -4.877 20.646 5.706 85 HA PRO 14 HA PRO 14 -6.197 15.287 8.274 86 1HB PRO 14 1HB PRO 14 -6.965 15.416 10.914 87 2HB PRO 14 2HB PRO 14 -5.417 14.744 10.349 88 1HG PRO 14 1HG PRO 14 -5.949 17.413 11.614 89 2HG PRO 14 2HG PRO 14 -4.501 16.365 11.732 90 1HD PRO 14 1HD PRO 14 -4.798 18.620 10.068 91 2HD PRO 14 2HD PRO 14 -3.546 17.353 9.897 92 H GLU 15 H GLU 15 -7.796 16.014 6.905 93 HA GLU 15 HA GLU 15 -10.208 17.243 8.123 94 1HB GLU 15 1HB GLU 15 -8.838 18.219 5.580 95 2HB GLU 15 2HB GLU 15 -10.532 18.525 5.981 96 1HG GLU 15 1HG GLU 15 -9.524 19.431 8.257 97 2HG GLU 15 2HG GLU 15 -8.054 19.619 7.299 98 H GLU 16 H GLU 16 -10.716 15.035 8.178 99 HA GLU 16 HA GLU 16 -11.872 13.192 7.505 100 1HB GLU 16 1HB GLU 16 -13.174 15.308 6.339 101 2HB GLU 16 2HB GLU 16 -12.843 14.314 4.930 102 1HG GLU 16 1HG GLU 16 -14.441 12.845 5.464 103 2HG GLU 16 2HG GLU 16 -13.921 12.700 7.131 104 H LEU 17 H LEU 17 -8.990 13.839 6.284 105 HA LEU 17 HA LEU 17 -8.669 12.423 3.907 106 1HB LEU 17 1HB LEU 17 -6.865 13.708 4.364 107 2HB LEU 17 2HB LEU 17 -6.959 13.472 6.100 108 HG LEU 17 HG LEU 17 -5.904 11.395 6.019 109 1HD1 LEU 17 1HD1 LEU 17 -6.615 11.225 3.229 110 2HD1 LEU 17 2HD1 LEU 17 -4.877 11.052 3.348 111 3HD1 LEU 17 3HD1 LEU 17 -5.921 9.985 4.284 112 1HD2 LEU 17 1HD2 LEU 17 -4.149 12.713 6.292 113 2HD2 LEU 17 2HD2 LEU 17 -3.676 12.245 4.655 114 3HD2 LEU 17 3HD2 LEU 17 -4.556 13.757 4.923 115 H SER 18 H SER 18 -7.888 11.203 7.194 116 HA SER 18 HA SER 18 -7.568 8.541 6.251 117 1HB SER 18 1HB SER 18 -6.984 9.757 8.621 118 2HB SER 18 2HB SER 18 -8.408 8.810 9.096 119 HG SER 18 HG SER 18 -7.315 7.004 8.019 120 H ARG 19 H ARG 19 -10.453 10.301 6.782 121 HA ARG 19 HA ARG 19 -12.310 8.167 7.329 122 1HB ARG 19 1HB ARG 19 -12.422 10.894 7.354 123 2HB ARG 19 2HB ARG 19 -13.136 10.606 5.777 124 1HG ARG 19 1HG ARG 19 -14.302 8.898 7.901 125 2HG ARG 19 2HG ARG 19 -14.419 10.618 8.236 126 1HD ARG 19 1HD ARG 19 -16.419 9.881 7.081 127 2HD ARG 19 2HD ARG 19 -15.518 11.027 6.085 128 HE ARG 19 HE ARG 19 -14.733 8.333 5.437 129 1HH1 ARG 19 2HH2 ARG 19 -17.235 10.681 4.790 130 2HH1 ARG 19 1HH2 ARG 19 -17.688 9.945 3.271 131 1HH2 ARG 19 2HH1 ARG 19 -15.428 7.325 3.623 132 2HH2 ARG 19 1HH1 ARG 19 -16.628 8.061 2.597 133 H TYR 20 H TYR 20 -10.717 9.377 4.392 134 HA TYR 20 HA TYR 20 -12.417 7.905 2.539 135 1HB TYR 20 1HB TYR 20 -9.560 8.833 2.107 136 2HB TYR 20 2HB TYR 20 -10.788 8.530 0.890 137 HD1 TYR 20 1HD TYR 20 -13.129 10.051 2.132 138 HD2 TYR 20 2HD TYR 20 -8.953 11.066 1.726 139 HE1 TYR 20 1HE TYR 20 -13.693 12.451 2.320 140 HE2 TYR 20 2HE TYR 20 -9.542 13.490 1.872 141 HH TYR 20 HH TYR 20 -12.840 14.592 2.548 142 H TYR 21 H TYR 21 -9.186 7.431 3.966 143 HA TYR 21 HA TYR 21 -8.686 4.871 2.846 144 1HB TYR 21 1HB TYR 21 -7.185 6.678 4.191 145 2HB TYR 21 2HB TYR 21 -7.499 5.584 5.516 146 HD1 TYR 21 1HD TYR 21 -6.653 5.268 1.835 147 HD2 TYR 21 2HD TYR 21 -5.694 4.072 5.872 148 HE1 TYR 21 1HE TYR 21 -4.829 3.831 0.985 149 HE2 TYR 21 2HE TYR 21 -3.857 2.664 5.016 150 HH TYR 21 HH TYR 21 -3.185 1.535 2.968 151 H ALA 22 H ALA 22 -9.986 5.720 6.094 152 HA ALA 22 HA ALA 22 -10.437 3.090 7.038 153 1HB ALA 22 1HB ALA 22 -12.275 4.313 8.417 154 2HB ALA 22 2HB ALA 22 -10.594 4.837 8.619 155 3HB ALA 22 3HB ALA 22 -11.710 5.782 7.611 156 H SER 23 H SER 23 -12.539 5.110 4.977 157 HA SER 23 HA SER 23 -14.762 3.283 4.939 158 1HB SER 23 1HB SER 23 -14.376 5.821 4.067 159 2HB SER 23 2HB SER 23 -14.261 4.988 2.525 160 HG SER 23 HG SER 23 -16.327 4.277 2.797 161 H LEU 24 H LEU 24 -12.127 3.887 2.512 162 HA LEU 24 HA LEU 24 -12.881 1.696 0.851 163 1HB LEU 24 1HB LEU 24 -11.173 3.800 0.570 164 2HB LEU 24 2HB LEU 24 -10.014 2.568 0.986 165 HG LEU 24 HG LEU 24 -11.458 1.206 -0.922 166 1HD1 LEU 24 1HD1 LEU 24 -11.662 3.004 -2.829 167 2HD1 LEU 24 2HD1 LEU 24 -12.988 2.829 -1.661 168 3HD1 LEU 24 3HD1 LEU 24 -11.825 4.166 -1.507 169 1HD2 LEU 24 1HD2 LEU 24 -9.715 1.666 -2.472 170 2HD2 LEU 24 2HD2 LEU 24 -9.250 3.157 -1.619 171 3HD2 LEU 24 3HD2 LEU 24 -9.006 1.560 -0.856 172 H ARG 25 H ARG 25 -10.743 1.892 3.649 173 HA ARG 25 HA ARG 25 -9.681 -0.721 3.706 174 1HB ARG 25 1HB ARG 25 -8.769 0.913 5.137 175 2HB ARG 25 2HB ARG 25 -10.325 1.233 5.894 176 1HG ARG 25 1HG ARG 25 -9.119 -1.515 6.136 177 2HG ARG 25 2HG ARG 25 -8.471 -0.210 7.115 178 1HD ARG 25 1HD ARG 25 -11.458 -0.683 7.102 179 2HD ARG 25 2HD ARG 25 -10.403 -1.724 8.060 180 HE ARG 25 HE ARG 25 -9.584 0.745 8.831 181 1HH1 ARG 25 2HH2 ARG 25 -12.804 -0.564 8.674 182 2HH1 ARG 25 1HH2 ARG 25 -13.340 0.274 10.114 183 1HH2 ARG 25 2HH1 ARG 25 -10.323 1.868 10.635 184 2HH2 ARG 25 1HH1 ARG 25 -11.953 1.643 11.178 185 H HIS 26 H HIS 26 -12.972 0.343 4.502 186 HA HIS 26 HA HIS 26 -13.681 -1.961 6.031 187 1HB HIS 26 1HB HIS 26 -14.961 0.232 5.785 188 2HB HIS 26 2HB HIS 26 -15.539 -0.357 4.234 189 HD1 HIS 26 1HD HIS 26 -17.039 -2.749 4.341 190 HE1 HIS 26 1HE HIS 26 -18.129 -2.293 8.421 191 H TYR 27 H TYR 27 -14.416 -1.255 2.611 192 HA TYR 27 HA TYR 27 -15.230 -3.876 1.870 193 1HB TYR 27 1HB TYR 27 -15.525 -1.769 0.521 194 2HB TYR 27 2HB TYR 27 -13.813 -1.792 0.149 195 HD1 TYR 27 1HD TYR 27 -13.238 -2.663 -1.950 196 HD2 TYR 27 2HD TYR 27 -16.760 -4.156 0.025 197 HE1 TYR 27 1HE TYR 27 -13.680 -4.160 -3.877 198 HE2 TYR 27 2HE TYR 27 -17.188 -5.687 -1.911 199 HH TYR 27 HH TYR 27 -14.966 -5.888 -4.667 200 H LEU 28 H LEU 28 -11.946 -2.386 1.639 201 HA LEU 28 HA LEU 28 -10.717 -4.742 0.712 202 1HB LEU 28 1HB LEU 28 -9.085 -3.328 0.384 203 2HB LEU 28 2HB LEU 28 -9.950 -2.121 1.283 204 HG LEU 28 HG LEU 28 -8.942 -3.308 3.360 205 1HD1 LEU 28 1HD1 LEU 28 -7.874 -5.096 1.753 206 2HD1 LEU 28 2HD1 LEU 28 -6.661 -3.873 1.415 207 3HD1 LEU 28 3HD1 LEU 28 -6.881 -4.465 3.077 208 1HD2 LEU 28 1HD2 LEU 28 -8.300 -0.956 2.114 209 2HD2 LEU 28 2HD2 LEU 28 -7.531 -1.552 3.598 210 3HD2 LEU 28 3HD2 LEU 28 -6.751 -1.770 2.030 211 H ASN 29 H ASN 29 -11.763 -4.054 3.936 212 HA ASN 29 HA ASN 29 -10.247 -6.032 5.328 213 1HB ASN 29 1HB ASN 29 -11.900 -3.996 6.100 214 2HB ASN 29 2HB ASN 29 -12.936 -5.357 6.347 215 1HD2 ASN 29 1HD2 ASN 29 -12.185 -3.729 8.446 216 2HD2 ASN 29 2HD2 ASN 29 -11.029 -4.616 9.441 217 H LEU 30 H LEU 30 -13.680 -6.051 4.262 218 HA LEU 30 HA LEU 30 -13.996 -8.862 4.817 219 1HB LEU 30 1HB LEU 30 -16.223 -8.648 3.816 220 2HB LEU 30 2HB LEU 30 -15.899 -7.486 5.081 221 HG LEU 30 HG LEU 30 -15.171 -6.202 2.640 222 1HD1 LEU 30 1HD1 LEU 30 -16.620 -7.977 1.529 223 2HD1 LEU 30 2HD1 LEU 30 -17.999 -7.249 2.394 224 3HD1 LEU 30 3HD1 LEU 30 -17.058 -6.287 1.233 225 1HD2 LEU 30 1HD2 LEU 30 -17.139 -4.741 3.196 226 2HD2 LEU 30 2HD2 LEU 30 -17.566 -5.882 4.485 227 3HD2 LEU 30 3HD2 LEU 30 -16.031 -5.017 4.553 228 H VAL 31 H VAL 31 -12.767 -7.159 2.158 229 HA VAL 31 HA VAL 31 -12.831 -9.380 0.305 230 HB VAL 31 HB VAL 31 -11.396 -6.776 0.339 231 1HG1 VAL 31 1HG1 VAL 31 -11.373 -8.807 -1.919 232 2HG1 VAL 31 2HG1 VAL 31 -10.798 -7.130 -2.029 233 3HG1 VAL 31 3HG1 VAL 31 -9.966 -8.275 -0.967 234 1HG2 VAL 31 1HG2 VAL 31 -12.992 -6.036 -1.238 235 2HG2 VAL 31 2HG2 VAL 31 -13.506 -7.690 -1.652 236 3HG2 VAL 31 3HG2 VAL 31 -13.965 -6.972 -0.113 237 H THR 32 H THR 32 -10.366 -8.103 2.576 238 HA THR 32 HA THR 32 -8.410 -10.059 1.903 239 HB THR 32 HB THR 32 -7.465 -9.438 4.165 240 HG1 THR 32 1HG THR 32 -9.760 -8.237 4.604 241 1HG2 THR 32 1HG2 THR 32 -6.533 -8.506 2.168 242 2HG2 THR 32 2HG2 THR 32 -7.889 -7.388 1.979 243 3HG2 THR 32 3HG2 THR 32 -6.741 -7.163 3.316 244 H ARG 33 H ARG 33 -10.829 -10.060 4.418 245 HA ARG 33 HA ARG 33 -10.102 -12.307 5.962 246 1HB ARG 33 1HB ARG 33 -12.737 -11.134 5.108 247 2HB ARG 33 2HB ARG 33 -12.762 -12.687 5.945 248 1HG ARG 33 1HG ARG 33 -11.918 -11.859 7.930 249 2HG ARG 33 2HG ARG 33 -11.086 -10.506 7.164 250 1HD ARG 33 1HD ARG 33 -12.746 -9.142 7.609 251 2HD ARG 33 2HD ARG 33 -13.857 -10.111 6.631 252 HE ARG 33 HE ARG 33 -13.751 -11.465 9.032 253 1HH1 ARG 33 2HH2 ARG 33 -14.554 -8.198 8.166 254 2HH1 ARG 33 1HH2 ARG 33 -15.706 -7.987 9.460 255 1HH2 ARG 33 2HH1 ARG 33 -15.170 -11.168 10.742 256 2HH2 ARG 33 1HH1 ARG 33 -16.016 -9.661 10.915 257 H GLN 34 H GLN 34 -11.503 -12.386 2.764 258 HA GLN 34 HA GLN 34 -11.285 -15.369 2.668 259 1HB GLN 34 1HB GLN 34 -13.119 -13.364 1.331 260 2HB GLN 34 2HB GLN 34 -12.949 -14.986 0.693 261 1HG GLN 34 1HG GLN 34 -13.543 -14.695 3.647 262 2HG GLN 34 2HG GLN 34 -14.827 -14.336 2.506 263 1HE2 GLN 34 1HE2 GLN 34 -14.754 -16.557 4.487 264 2HE2 GLN 34 2HE2 GLN 34 -14.865 -17.986 3.439 265 H ARG 35 H ARG 35 -9.118 -13.218 2.168 266 HA ARG 35 HA ARG 35 -7.789 -14.475 -0.030 267 1HB ARG 35 1HB ARG 35 -9.658 -12.364 -0.711 268 2HB ARG 35 2HB ARG 35 -8.065 -11.790 -1.093 269 1HG ARG 35 1HG ARG 35 -8.872 -14.582 -1.982 270 2HG ARG 35 2HG ARG 35 -9.545 -13.179 -2.790 271 1HD ARG 35 1HD ARG 35 -7.772 -13.119 -4.078 272 2HD ARG 35 2HD ARG 35 -6.830 -12.535 -2.703 273 HE ARG 35 HE ARG 35 -6.753 -15.262 -2.387 274 1HH1 ARG 35 2HH2 ARG 35 -5.899 -13.140 -5.002 275 2HH1 ARG 35 1HH2 ARG 35 -4.659 -14.183 -5.649 276 1HH2 ARG 35 2HH1 ARG 35 -5.125 -16.622 -3.228 277 2HH2 ARG 35 1HH1 ARG 35 -4.288 -16.144 -4.674 278 H TYR 36 H TYR 36 -6.211 -14.614 1.568 279 HA TYR 36 HA TYR 36 -4.402 -12.310 1.749 280 1HB TYR 36 1HB TYR 36 -6.090 -11.984 3.593 281 2HB TYR 36 2HB TYR 36 -5.585 -13.505 4.300 282 HD1 TYR 36 1HD TYR 36 -3.548 -13.601 5.637 283 HD2 TYR 36 2HD TYR 36 -4.575 -10.039 3.435 284 HE1 TYR 36 1HE TYR 36 -1.777 -12.329 6.856 285 HE2 TYR 36 2HE TYR 36 -2.800 -8.778 4.628 286 HH TYR 36 HH TYR 36 -0.876 -9.042 5.942 287 1HN NH2 37 NH1 NHE 37 -4.973 -15.632 3.220 288 2HN NH2 37 NH2 NHE 37 -3.300 -16.090 2.916 Start of MODEL 14 1 1H TYR 1 1H TYR 1 1.535 31.088 -9.438 2 2H TYR 1 2H TYR 1 0.009 30.588 -9.070 3 3H TYR 1 3H TYR 1 0.989 29.627 -9.931 4 HA TYR 1 HA TYR 1 -0.536 31.929 -10.800 5 1HB TYR 1 1HB TYR 1 2.312 31.710 -11.437 6 2HB TYR 1 2HB TYR 1 1.317 31.627 -12.881 7 HD1 TYR 1 1HD TYR 1 0.634 33.592 -13.938 8 HD2 TYR 1 2HD TYR 1 1.679 33.677 -9.743 9 HE1 TYR 1 1HE TYR 1 0.380 36.058 -13.922 10 HE2 TYR 1 2HE TYR 1 1.424 36.146 -9.741 11 HH TYR 1 HH TYR 1 0.201 37.933 -12.545 12 HA PRO 2 HA PRO 2 -0.851 28.569 -14.111 13 1HB PRO 2 1HB PRO 2 0.691 26.245 -13.969 14 2HB PRO 2 2HB PRO 2 1.133 27.726 -14.864 15 1HG PRO 2 1HG PRO 2 2.190 26.704 -12.262 16 2HG PRO 2 2HG PRO 2 2.962 27.777 -13.469 17 1HD PRO 2 1HD PRO 2 1.720 28.506 -11.029 18 2HD PRO 2 2HD PRO 2 2.311 29.599 -12.313 19 H ALA 3 H ALA 3 -1.112 28.194 -10.935 20 HA ALA 3 HA ALA 3 -3.224 26.192 -11.045 21 1HB ALA 3 1HB ALA 3 -1.932 24.599 -10.080 22 2HB ALA 3 2HB ALA 3 -0.589 25.720 -9.784 23 3HB ALA 3 3HB ALA 3 -1.912 25.609 -8.616 24 H LYS 4 H LYS 4 -4.776 26.582 -9.537 25 HA LYS 4 HA LYS 4 -4.930 29.203 -8.252 26 1HB LYS 4 1HB LYS 4 -6.784 26.929 -8.826 27 2HB LYS 4 2HB LYS 4 -7.022 27.663 -7.249 28 1HG LYS 4 1HG LYS 4 -6.905 29.944 -8.689 29 2HG LYS 4 2HG LYS 4 -7.372 28.845 -9.991 30 1HD LYS 4 1HD LYS 4 -9.378 29.742 -9.077 31 2HD LYS 4 2HD LYS 4 -9.301 28.075 -8.464 32 1HE LYS 4 1HE LYS 4 -8.556 28.824 -6.285 33 2HE LYS 4 2HE LYS 4 -8.139 30.422 -6.911 34 1HZ LYS 4 1HZ LYS 4 -10.786 30.196 -7.452 35 2HZ LYS 4 2HZ LYS 4 -10.656 29.524 -5.947 36 3HZ LYS 4 3HZ LYS 4 -10.115 31.061 -6.239 37 HA PRO 5 HA PRO 5 -4.441 26.834 -4.186 38 1HB PRO 5 1HB PRO 5 -3.776 24.155 -4.161 39 2HB PRO 5 2HB PRO 5 -5.437 24.792 -4.089 40 1HG PRO 5 1HG PRO 5 -4.034 23.494 -6.376 41 2HG PRO 5 2HG PRO 5 -5.785 23.611 -6.027 42 1HD PRO 5 1HD PRO 5 -4.251 25.186 -7.836 43 2HD PRO 5 2HD PRO 5 -5.963 25.421 -7.378 44 H GLU 6 H GLU 6 -2.667 28.084 -4.027 45 HA GLU 6 HA GLU 6 -0.019 27.195 -5.019 46 1HB GLU 6 1HB GLU 6 -1.068 29.675 -3.614 47 2HB GLU 6 2HB GLU 6 0.649 29.386 -3.765 48 1HG GLU 6 1HG GLU 6 -1.114 29.306 -6.220 49 2HG GLU 6 2HG GLU 6 -0.546 30.833 -5.555 50 H ALA 7 H ALA 7 1.771 27.366 -3.466 51 HA ALA 7 HA ALA 7 2.940 26.529 -1.750 52 1HB ALA 7 1HB ALA 7 0.599 26.623 0.144 53 2HB ALA 7 2HB ALA 7 2.289 27.084 0.415 54 3HB ALA 7 3HB ALA 7 1.238 28.142 -0.510 55 HA PRO 8 HA PRO 8 2.024 22.186 -1.547 56 1HB PRO 8 1HB PRO 8 3.090 21.353 0.904 57 2HB PRO 8 2HB PRO 8 4.005 21.646 -0.600 58 1HG PRO 8 1HG PRO 8 3.893 23.308 1.852 59 2HG PRO 8 2HG PRO 8 5.131 23.259 0.564 60 1HD PRO 8 1HD PRO 8 3.018 25.152 0.940 61 2HD PRO 8 2HD PRO 8 4.191 25.097 -0.411 62 H GLY 9 H GLY 9 0.887 20.483 -0.277 63 1HA GLY 9 1HA GLY 9 -1.661 21.339 0.762 64 2HA GLY 9 2HA GLY 9 -1.017 19.690 0.768 65 H GLU 10 H GLU 10 -2.083 19.555 2.924 66 HA GLU 10 HA GLU 10 -0.198 20.347 5.020 67 1HB GLU 10 1HB GLU 10 -2.602 21.907 4.536 68 2HB GLU 10 2HB GLU 10 -2.794 21.018 6.050 69 1HG GLU 10 1HG GLU 10 -0.360 21.858 6.590 70 2HG GLU 10 2HG GLU 10 -0.663 23.040 5.308 71 H ASP 11 H ASP 11 0.191 18.564 6.127 72 HA ASP 11 HA ASP 11 -1.944 16.573 6.559 73 1HB ASP 11 1HB ASP 11 -0.030 15.088 7.115 74 2HB ASP 11 2HB ASP 11 -0.066 15.651 5.449 75 H ALA 12 H ALA 12 -3.034 17.660 8.242 76 HA ALA 12 HA ALA 12 -1.790 17.225 10.869 77 1HB ALA 12 1HB ALA 12 -1.132 19.503 10.578 78 2HB ALA 12 2HB ALA 12 -2.684 19.939 9.822 79 3HB ALA 12 3HB ALA 12 -2.612 19.572 11.562 80 H SER 13 H SER 13 -3.268 16.679 12.372 81 HA SER 13 HA SER 13 -5.134 15.498 13.023 82 1HB SER 13 1HB SER 13 -5.489 17.575 14.001 83 2HB SER 13 2HB SER 13 -6.058 18.296 12.486 84 HG SER 13 HG SER 13 -7.970 17.748 13.250 85 HA PRO 14 HA PRO 14 -6.679 14.342 8.865 86 1HB PRO 14 1HB PRO 14 -6.329 11.608 9.083 87 2HB PRO 14 2HB PRO 14 -5.091 12.756 8.553 88 1HG PRO 14 1HG PRO 14 -5.373 11.391 11.197 89 2HG PRO 14 2HG PRO 14 -3.901 11.934 10.340 90 1HD PRO 14 1HD PRO 14 -5.227 13.270 12.457 91 2HD PRO 14 2HD PRO 14 -3.959 13.962 11.407 92 H GLU 15 H GLU 15 -8.506 15.285 10.313 93 HA GLU 15 HA GLU 15 -10.447 13.331 11.339 94 1HB GLU 15 1HB GLU 15 -11.687 15.219 12.100 95 2HB GLU 15 2HB GLU 15 -10.007 15.385 12.574 96 1HG GLU 15 1HG GLU 15 -9.641 17.246 11.256 97 2HG GLU 15 2HG GLU 15 -10.817 16.769 10.025 98 H GLU 16 H GLU 16 -9.830 13.397 8.486 99 HA GLU 16 HA GLU 16 -12.414 13.115 7.332 100 1HB GLU 16 1HB GLU 16 -11.531 15.842 7.356 101 2HB GLU 16 2HB GLU 16 -11.374 15.281 5.691 102 1HG GLU 16 1HG GLU 16 -13.693 14.563 5.630 103 2HG GLU 16 2HG GLU 16 -13.896 14.835 7.351 104 H LEU 17 H LEU 17 -8.940 13.882 6.538 105 HA LEU 17 HA LEU 17 -8.842 12.578 4.080 106 1HB LEU 17 1HB LEU 17 -7.032 13.862 4.390 107 2HB LEU 17 2HB LEU 17 -6.943 13.562 6.116 108 HG LEU 17 HG LEU 17 -5.851 11.518 5.857 109 1HD1 LEU 17 1HD1 LEU 17 -6.748 11.590 3.015 110 2HD1 LEU 17 2HD1 LEU 17 -5.084 11.047 3.221 111 3HD1 LEU 17 3HD1 LEU 17 -6.373 10.199 4.055 112 1HD2 LEU 17 1HD2 LEU 17 -4.419 13.442 5.781 113 2HD2 LEU 17 2HD2 LEU 17 -3.759 12.184 4.724 114 3HD2 LEU 17 3HD2 LEU 17 -4.607 13.570 4.015 115 H SER 18 H SER 18 -7.712 11.192 7.206 116 HA SER 18 HA SER 18 -7.527 8.559 6.121 117 1HB SER 18 1HB SER 18 -7.369 9.780 8.828 118 2HB SER 18 2HB SER 18 -7.896 8.097 8.813 119 HG SER 18 HG SER 18 -6.064 7.568 7.598 120 H ARG 19 H ARG 19 -10.291 10.332 7.148 121 HA ARG 19 HA ARG 19 -12.047 8.174 7.792 122 1HB ARG 19 1HB ARG 19 -12.179 10.906 7.927 123 2HB ARG 19 2HB ARG 19 -13.113 10.653 6.453 124 1HG ARG 19 1HG ARG 19 -13.909 8.780 8.591 125 2HG ARG 19 2HG ARG 19 -13.949 10.442 9.147 126 1HD ARG 19 1HD ARG 19 -15.182 9.987 6.454 127 2HD ARG 19 2HD ARG 19 -15.971 9.148 7.773 128 HE ARG 19 HE ARG 19 -15.849 12.059 7.357 129 1HH1 ARG 19 2HH2 ARG 19 -16.505 9.558 9.697 130 2HH1 ARG 19 1HH2 ARG 19 -17.411 10.595 10.763 131 1HH2 ARG 19 2HH1 ARG 19 -17.036 13.424 8.744 132 2HH2 ARG 19 1HH1 ARG 19 -17.615 12.783 10.239 133 H TYR 20 H TYR 20 -10.957 9.552 4.738 134 HA TYR 20 HA TYR 20 -12.845 8.141 3.040 135 1HB TYR 20 1HB TYR 20 -10.078 9.159 2.307 136 2HB TYR 20 2HB TYR 20 -11.453 8.935 1.240 137 HD1 TYR 20 1HD TYR 20 -9.524 11.397 2.045 138 HD2 TYR 20 2HD TYR 20 -13.606 10.333 2.936 139 HE1 TYR 20 1HE TYR 20 -10.079 13.800 2.429 140 HE2 TYR 20 2HE TYR 20 -14.144 12.728 3.331 141 HH TYR 20 HH TYR 20 -13.256 15.017 2.723 142 H TYR 21 H TYR 21 -9.461 7.641 4.008 143 HA TYR 21 HA TYR 21 -9.023 5.207 2.583 144 1HB TYR 21 1HB TYR 21 -7.432 6.921 3.949 145 2HB TYR 21 2HB TYR 21 -7.590 5.684 5.173 146 HD1 TYR 21 1HD TYR 21 -5.426 6.807 2.850 147 HD2 TYR 21 2HD TYR 21 -7.435 3.101 3.812 148 HE1 TYR 21 1HE TYR 21 -3.605 5.514 1.754 149 HE2 TYR 21 2HE TYR 21 -5.620 1.831 2.710 150 HH TYR 21 HH TYR 21 -3.303 2.056 2.015 151 H ALA 22 H ALA 22 -9.998 5.789 6.002 152 HA ALA 22 HA ALA 22 -10.223 3.114 6.846 153 1HB ALA 22 1HB ALA 22 -11.876 4.100 8.498 154 2HB ALA 22 2HB ALA 22 -10.278 4.873 8.439 155 3HB ALA 22 3HB ALA 22 -11.675 5.650 7.654 156 H SER 23 H SER 23 -12.579 5.130 5.090 157 HA SER 23 HA SER 23 -14.742 3.250 5.137 158 1HB SER 23 1HB SER 23 -14.663 5.803 4.445 159 2HB SER 23 2HB SER 23 -14.322 5.161 2.831 160 HG SER 23 HG SER 23 -16.617 5.452 3.492 161 H LEU 24 H LEU 24 -12.360 4.004 2.518 162 HA LEU 24 HA LEU 24 -13.150 1.791 0.885 163 1HB LEU 24 1HB LEU 24 -11.868 3.919 0.298 164 2HB LEU 24 2HB LEU 24 -10.404 3.138 0.869 165 HG LEU 24 HG LEU 24 -12.171 1.669 -1.096 166 1HD1 LEU 24 1HD1 LEU 24 -11.914 2.969 -2.869 167 2HD1 LEU 24 2HD1 LEU 24 -11.457 4.267 -1.772 168 3HD1 LEU 24 3HD1 LEU 24 -10.207 3.310 -2.553 169 1HD2 LEU 24 1HD2 LEU 24 -9.234 1.678 -1.547 170 2HD2 LEU 24 2HD2 LEU 24 -9.715 1.037 0.018 171 3HD2 LEU 24 3HD2 LEU 24 -10.393 0.342 -1.457 172 H ARG 25 H ARG 25 -10.888 2.042 3.539 173 HA ARG 25 HA ARG 25 -9.675 -0.523 3.374 174 1HB ARG 25 1HB ARG 25 -8.649 1.129 4.715 175 2HB ARG 25 2HB ARG 25 -10.111 1.336 5.676 176 1HG ARG 25 1HG ARG 25 -9.838 -0.673 6.839 177 2HG ARG 25 2HG ARG 25 -8.744 -1.346 5.611 178 1HD ARG 25 1HD ARG 25 -7.009 0.243 6.239 179 2HD ARG 25 2HD ARG 25 -8.057 0.944 7.493 180 HE ARG 25 HE ARG 25 -8.067 -1.720 8.118 181 1HH1 ARG 25 2HH2 ARG 25 -5.376 0.384 7.472 182 2HH1 ARG 25 1HH2 ARG 25 -4.288 -0.433 8.556 183 1HH2 ARG 25 2HH1 ARG 25 -6.643 -2.831 9.485 184 2HH2 ARG 25 1HH1 ARG 25 -5.026 -2.231 9.686 185 H HIS 26 H HIS 26 -12.900 0.377 4.428 186 HA HIS 26 HA HIS 26 -13.377 -1.940 6.040 187 1HB HIS 26 1HB HIS 26 -14.722 0.214 5.923 188 2HB HIS 26 2HB HIS 26 -15.427 -0.383 4.429 189 HD1 HIS 26 1HD HIS 26 -16.806 -2.833 4.653 190 HE1 HIS 26 1HE HIS 26 -17.604 -2.388 8.796 191 H TYR 27 H TYR 27 -14.497 -1.249 2.714 192 HA TYR 27 HA TYR 27 -15.293 -3.876 2.016 193 1HB TYR 27 1HB TYR 27 -15.748 -1.764 0.756 194 2HB TYR 27 2HB TYR 27 -14.088 -1.762 0.197 195 HD1 TYR 27 1HD TYR 27 -17.297 -3.712 0.112 196 HD2 TYR 27 2HD TYR 27 -13.416 -3.105 -1.668 197 HE1 TYR 27 1HE TYR 27 -17.926 -5.214 -1.785 198 HE2 TYR 27 2HE TYR 27 -14.035 -4.606 -3.545 199 HH TYR 27 HH TYR 27 -15.732 -5.883 -4.506 200 H LEU 28 H LEU 28 -12.074 -2.306 1.519 201 HA LEU 28 HA LEU 28 -10.867 -4.629 0.430 202 1HB LEU 28 1HB LEU 28 -9.343 -3.123 -0.047 203 2HB LEU 28 2HB LEU 28 -10.144 -1.981 0.980 204 HG LEU 28 HG LEU 28 -8.895 -3.163 2.909 205 1HD1 LEU 28 1HD1 LEU 28 -7.858 -4.692 0.793 206 2HD1 LEU 28 2HD1 LEU 28 -6.547 -3.577 1.144 207 3HD1 LEU 28 3HD1 LEU 28 -7.210 -4.605 2.428 208 1HD2 LEU 28 1HD2 LEU 28 -7.633 -1.341 3.080 209 2HD2 LEU 28 2HD2 LEU 28 -6.891 -1.503 1.484 210 3HD2 LEU 28 3HD2 LEU 28 -8.474 -0.779 1.630 211 H ASN 29 H ASN 29 -11.765 -4.088 3.701 212 HA ASN 29 HA ASN 29 -9.968 -5.981 4.949 213 1HB ASN 29 1HB ASN 29 -11.645 -3.952 5.854 214 2HB ASN 29 2HB ASN 29 -12.515 -5.377 6.279 215 1HD2 ASN 29 1HD2 ASN 29 -11.731 -3.668 8.230 216 2HD2 ASN 29 2HD2 ASN 29 -10.422 -4.485 9.119 217 H LEU 30 H LEU 30 -13.440 -5.998 4.049 218 HA LEU 30 HA LEU 30 -13.677 -8.831 4.633 219 1HB LEU 30 1HB LEU 30 -15.995 -8.638 3.890 220 2HB LEU 30 2HB LEU 30 -15.553 -7.471 5.118 221 HG LEU 30 HG LEU 30 -15.097 -6.176 2.634 222 1HD1 LEU 30 1HD1 LEU 30 -16.586 -7.980 1.660 223 2HD1 LEU 30 2HD1 LEU 30 -17.912 -7.256 2.606 224 3HD1 LEU 30 3HD1 LEU 30 -17.063 -6.298 1.370 225 1HD2 LEU 30 1HD2 LEU 30 -15.784 -5.060 4.668 226 2HD2 LEU 30 2HD2 LEU 30 -16.926 -4.699 3.362 227 3HD2 LEU 30 3HD2 LEU 30 -17.350 -5.866 4.637 228 H VAL 31 H VAL 31 -12.570 -7.103 1.965 229 HA VAL 31 HA VAL 31 -12.983 -9.201 -0.012 230 HB VAL 31 HB VAL 31 -11.407 -6.672 0.041 231 1HG1 VAL 31 1HG1 VAL 31 -11.469 -8.739 -2.144 232 2HG1 VAL 31 2HG1 VAL 31 -11.362 -7.015 -2.563 233 3HG1 VAL 31 3HG1 VAL 31 -10.112 -7.750 -1.545 234 1HG2 VAL 31 1HG2 VAL 31 -13.680 -7.212 -1.864 235 2HG2 VAL 31 2HG2 VAL 31 -14.060 -6.828 -0.183 236 3HG2 VAL 31 3HG2 VAL 31 -13.093 -5.702 -1.129 237 H THR 32 H THR 32 -10.437 -8.274 2.221 238 HA THR 32 HA THR 32 -8.531 -10.221 1.123 239 HB THR 32 HB THR 32 -7.253 -9.382 3.225 240 HG1 THR 32 1HG THR 32 -8.927 -7.128 2.888 241 1HG2 THR 32 1HG2 THR 32 -7.737 -7.990 0.609 242 2HG2 THR 32 2HG2 THR 32 -6.810 -7.121 1.842 243 3HG2 THR 32 3HG2 THR 32 -6.258 -8.705 1.266 244 H ARG 33 H ARG 33 -10.500 -9.796 3.999 245 HA ARG 33 HA ARG 33 -9.790 -11.939 5.579 246 1HB ARG 33 1HB ARG 33 -12.139 -10.341 5.288 247 2HB ARG 33 2HB ARG 33 -12.684 -11.995 5.411 248 1HG ARG 33 1HG ARG 33 -11.898 -12.285 7.552 249 2HG ARG 33 2HG ARG 33 -10.586 -11.102 7.381 250 1HD ARG 33 1HD ARG 33 -12.053 -9.245 7.510 251 2HD ARG 33 2HD ARG 33 -13.488 -10.277 7.354 252 HE ARG 33 HE ARG 33 -11.901 -11.013 9.649 253 1HH1 ARG 33 2HH2 ARG 33 -14.234 -8.681 8.587 254 2HH1 ARG 33 1HH2 ARG 33 -14.904 -8.374 10.158 255 1HH2 ARG 33 2HH1 ARG 33 -12.735 -10.650 11.716 256 2HH2 ARG 33 1HH1 ARG 33 -14.013 -9.493 11.931 257 H GLN 34 H GLN 34 -11.775 -12.237 2.704 258 HA GLN 34 HA GLN 34 -12.438 -14.943 2.793 259 1HB GLN 34 1HB GLN 34 -12.569 -12.834 0.889 260 2HB GLN 34 2HB GLN 34 -11.666 -14.102 0.073 261 1HG GLN 34 1HG GLN 34 -14.399 -14.345 1.379 262 2HG GLN 34 2HG GLN 34 -14.058 -14.347 -0.355 263 1HE2 GLN 34 1HE2 GLN 34 -15.073 -16.427 1.935 264 2HE2 GLN 34 2HE2 GLN 34 -14.226 -17.865 1.361 265 H ARG 35 H ARG 35 -9.387 -13.488 1.755 266 HA ARG 35 HA ARG 35 -8.060 -16.160 1.757 267 1HB ARG 35 1HB ARG 35 -7.926 -13.948 -0.288 268 2HB ARG 35 2HB ARG 35 -6.515 -14.969 0.019 269 1HG ARG 35 1HG ARG 35 -7.696 -16.989 -0.515 270 2HG ARG 35 2HG ARG 35 -9.207 -16.090 -0.743 271 1HD ARG 35 1HD ARG 35 -8.288 -16.483 -2.920 272 2HD ARG 35 2HD ARG 35 -8.070 -14.769 -2.583 273 HE ARG 35 HE ARG 35 -6.008 -16.835 -2.898 274 1HH1 ARG 35 2HH2 ARG 35 -6.516 -13.527 -1.864 275 2HH1 ARG 35 1HH2 ARG 35 -4.845 -13.109 -1.959 276 1HH2 ARG 35 2HH1 ARG 35 -3.858 -16.269 -3.012 277 2HH2 ARG 35 1HH1 ARG 35 -3.368 -14.662 -2.561 278 H TYR 36 H TYR 36 -8.230 -14.909 4.043 279 HA TYR 36 HA TYR 36 -5.647 -13.489 4.463 280 1HB TYR 36 1HB TYR 36 -7.762 -12.443 5.145 281 2HB TYR 36 2HB TYR 36 -8.048 -13.762 6.281 282 HD1 TYR 36 1HD TYR 36 -7.335 -13.439 8.484 283 HD2 TYR 36 2HD TYR 36 -5.438 -11.208 5.322 284 HE1 TYR 36 1HE TYR 36 -6.031 -12.138 10.176 285 HE2 TYR 36 2HE TYR 36 -4.147 -9.909 6.998 286 HH TYR 36 HH TYR 36 -4.214 -9.293 9.309 287 1HN NH2 37 NH1 NHE 37 -4.988 -15.975 3.893 288 2HN NH2 37 NH2 NHE 37 -4.634 -16.861 5.400 Start of MODEL 15 1 1H TYR 1 1H TYR 1 -8.512 10.647 -28.517 2 2H TYR 1 2H TYR 1 -8.991 12.188 -28.808 3 3H TYR 1 3H TYR 1 -7.384 11.833 -28.720 4 HA TYR 1 HA TYR 1 -9.285 11.708 -26.481 5 1HB TYR 1 1HB TYR 1 -6.544 10.617 -26.840 6 2HB TYR 1 2HB TYR 1 -6.792 11.538 -25.373 7 HD1 TYR 1 1HD TYR 1 -6.988 10.160 -23.566 8 HD2 TYR 1 2HD TYR 1 -9.063 9.065 -27.219 9 HE1 TYR 1 1HE TYR 1 -8.016 8.230 -22.420 10 HE2 TYR 1 2HE TYR 1 -10.080 7.147 -26.045 11 HH TYR 1 HH TYR 1 -9.696 6.640 -22.567 12 HA PRO 2 HA PRO 2 -7.964 16.083 -26.818 13 1HB PRO 2 1HB PRO 2 -10.379 17.253 -26.212 14 2HB PRO 2 2HB PRO 2 -9.932 16.648 -27.820 15 1HG PRO 2 1HG PRO 2 -11.720 15.369 -25.771 16 2HG PRO 2 2HG PRO 2 -11.838 15.350 -27.560 17 1HD PRO 2 1HD PRO 2 -10.760 13.310 -25.926 18 2HD PRO 2 2HD PRO 2 -10.544 13.465 -27.697 19 H ALA 3 H ALA 3 -6.955 14.696 -24.809 20 HA ALA 3 HA ALA 3 -7.044 16.506 -22.559 21 1HB ALA 3 1HB ALA 3 -7.695 14.871 -20.852 22 2HB ALA 3 2HB ALA 3 -9.004 15.006 -22.039 23 3HB ALA 3 3HB ALA 3 -7.905 13.608 -22.089 24 H LYS 4 H LYS 4 -5.157 16.353 -21.423 25 HA LYS 4 HA LYS 4 -3.235 14.468 -20.992 26 1HB LYS 4 1HB LYS 4 -3.096 15.259 -23.851 27 2HB LYS 4 2HB LYS 4 -1.593 15.520 -22.981 28 1HG LYS 4 1HG LYS 4 -1.669 13.145 -22.169 29 2HG LYS 4 2HG LYS 4 -3.072 12.874 -23.195 30 1HD LYS 4 1HD LYS 4 -1.240 14.047 -24.967 31 2HD LYS 4 2HD LYS 4 -0.206 13.107 -23.885 32 1HE LYS 4 1HE LYS 4 -2.026 11.216 -24.320 33 2HE LYS 4 2HE LYS 4 -2.419 12.188 -25.742 34 1HZ LYS 4 1HZ LYS 4 -0.741 10.455 -26.204 35 2HZ LYS 4 2HZ LYS 4 -0.121 11.949 -26.481 36 3HZ LYS 4 3HZ LYS 4 0.290 11.138 -25.122 37 HA PRO 5 HA PRO 5 -1.119 18.653 -20.455 38 1HB PRO 5 1HB PRO 5 -2.045 20.961 -21.612 39 2HB PRO 5 2HB PRO 5 -0.915 19.838 -22.398 40 1HG PRO 5 1HG PRO 5 -3.852 20.197 -22.892 41 2HG PRO 5 2HG PRO 5 -2.555 19.725 -24.032 42 1HD PRO 5 1HD PRO 5 -4.380 18.009 -22.729 43 2HD PRO 5 2HD PRO 5 -2.898 17.518 -23.594 44 H GLU 6 H GLU 6 -2.031 18.168 -18.413 45 HA GLU 6 HA GLU 6 -3.833 20.275 -17.407 46 1HB GLU 6 1HB GLU 6 -4.622 17.493 -17.695 47 2HB GLU 6 2HB GLU 6 -4.405 17.830 -15.977 48 1HG GLU 6 1HG GLU 6 -5.862 19.891 -16.293 49 2HG GLU 6 2HG GLU 6 -6.203 19.325 -17.924 50 H ALA 7 H ALA 7 -3.422 20.838 -15.231 51 HA ALA 7 HA ALA 7 -0.752 20.071 -14.232 52 1HB ALA 7 1HB ALA 7 -1.188 21.968 -12.641 53 2HB ALA 7 2HB ALA 7 -1.199 22.430 -14.352 54 3HB ALA 7 3HB ALA 7 -2.732 22.245 -13.463 55 HA PRO 8 HA PRO 8 -2.496 17.423 -11.115 56 1HB PRO 8 1HB PRO 8 -0.582 17.516 -9.131 57 2HB PRO 8 2HB PRO 8 -0.427 16.606 -10.657 58 1HG PRO 8 1HG PRO 8 0.839 19.212 -9.891 59 2HG PRO 8 2HG PRO 8 1.443 17.924 -10.986 60 1HD PRO 8 1HD PRO 8 0.203 20.346 -11.749 61 2HD PRO 8 2HD PRO 8 0.472 18.924 -12.804 62 H GLY 9 H GLY 9 -4.320 18.170 -10.272 63 1HA GLY 9 1HA GLY 9 -4.295 20.302 -8.151 64 2HA GLY 9 2HA GLY 9 -5.631 19.967 -9.257 65 H GLU 10 H GLU 10 -3.927 18.891 -6.369 66 HA GLU 10 HA GLU 10 -6.284 17.326 -5.546 67 1HB GLU 10 1HB GLU 10 -4.093 16.033 -6.701 68 2HB GLU 10 2HB GLU 10 -3.753 15.864 -4.996 69 1HG GLU 10 1HG GLU 10 -6.468 15.199 -6.213 70 2HG GLU 10 2HG GLU 10 -5.151 14.040 -6.164 71 H ASP 11 H ASP 11 -6.823 18.710 -3.900 72 HA ASP 11 HA ASP 11 -4.881 19.085 -1.698 73 1HB ASP 11 1HB ASP 11 -6.139 21.250 -1.356 74 2HB ASP 11 2HB ASP 11 -5.016 21.155 -2.698 75 H ALA 12 H ALA 12 -5.633 17.191 -0.677 76 HA ALA 12 HA ALA 12 -8.395 17.339 0.431 77 1HB ALA 12 1HB ALA 12 -8.325 15.020 0.747 78 2HB ALA 12 2HB ALA 12 -7.616 15.278 -0.859 79 3HB ALA 12 3HB ALA 12 -6.563 14.930 0.528 80 H SER 13 H SER 13 -8.294 18.695 2.206 81 HA SER 13 HA SER 13 -6.185 18.990 3.962 82 1HB SER 13 1HB SER 13 -8.804 19.396 5.197 83 2HB SER 13 2HB SER 13 -7.548 20.559 4.754 84 HG SER 13 HG SER 13 -8.474 20.935 2.870 85 HA PRO 14 HA PRO 14 -6.543 15.564 6.804 86 1HB PRO 14 1HB PRO 14 -6.093 16.684 9.287 87 2HB PRO 14 2HB PRO 14 -4.831 16.432 8.050 88 1HG PRO 14 1HG PRO 14 -6.223 18.970 8.831 89 2HG PRO 14 2HG PRO 14 -4.550 18.725 8.246 90 1HD PRO 14 1HD PRO 14 -6.793 19.569 6.734 91 2HD PRO 14 2HD PRO 14 -5.218 19.046 6.065 92 H GLU 15 H GLU 15 -7.702 15.270 9.263 93 HA GLU 15 HA GLU 15 -9.722 14.669 10.114 94 1HB GLU 15 1HB GLU 15 -11.130 16.511 10.855 95 2HB GLU 15 2HB GLU 15 -9.421 16.736 11.174 96 1HG GLU 15 1HG GLU 15 -9.230 18.364 9.374 97 2HG GLU 15 2HG GLU 15 -10.910 18.100 8.888 98 H GLU 16 H GLU 16 -9.570 14.514 7.166 99 HA GLU 16 HA GLU 16 -12.277 13.610 6.585 100 1HB GLU 16 1HB GLU 16 -11.394 16.293 5.690 101 2HB GLU 16 2HB GLU 16 -11.815 15.235 4.349 102 1HG GLU 16 1HG GLU 16 -13.969 14.739 5.914 103 2HG GLU 16 2HG GLU 16 -13.575 16.349 6.505 104 H LEU 17 H LEU 17 -8.907 14.279 5.210 105 HA LEU 17 HA LEU 17 -9.127 12.527 3.082 106 1HB LEU 17 1HB LEU 17 -7.292 13.832 2.940 107 2HB LEU 17 2HB LEU 17 -6.989 13.829 4.673 108 HG LEU 17 HG LEU 17 -5.921 11.765 4.637 109 1HD1 LEU 17 1HD1 LEU 17 -7.062 11.402 1.894 110 2HD1 LEU 17 2HD1 LEU 17 -5.387 10.858 2.078 111 3HD1 LEU 17 3HD1 LEU 17 -6.633 10.185 3.115 112 1HD2 LEU 17 1HD2 LEU 17 -3.947 12.267 3.262 113 2HD2 LEU 17 2HD2 LEU 17 -4.897 13.444 2.326 114 3HD2 LEU 17 3HD2 LEU 17 -4.583 13.725 4.050 115 H SER 18 H SER 18 -7.716 11.700 6.286 116 HA SER 18 HA SER 18 -7.461 8.937 5.704 117 1HB SER 18 1HB SER 18 -6.509 10.403 7.687 118 2HB SER 18 2HB SER 18 -7.953 9.812 8.542 119 HG SER 18 HG SER 18 -6.141 8.395 8.768 120 H ARG 19 H ARG 19 -10.284 10.716 6.448 121 HA ARG 19 HA ARG 19 -12.015 8.718 7.567 122 1HB ARG 19 1HB ARG 19 -12.130 11.411 7.098 123 2HB ARG 19 2HB ARG 19 -13.079 10.850 5.732 124 1HG ARG 19 1HG ARG 19 -13.862 9.698 8.380 125 2HG ARG 19 2HG ARG 19 -13.948 11.452 8.269 126 1HD ARG 19 1HD ARG 19 -16.046 10.985 7.567 127 2HD ARG 19 2HD ARG 19 -15.225 11.008 6.003 128 HE ARG 19 HE ARG 19 -15.362 8.395 7.359 129 1HH1 ARG 19 2HH2 ARG 19 -16.964 10.440 5.027 130 2HH1 ARG 19 1HH2 ARG 19 -17.936 9.132 4.399 131 1HH2 ARG 19 2HH1 ARG 19 -16.644 6.765 6.575 132 2HH2 ARG 19 1HH1 ARG 19 -17.824 7.075 5.361 133 H TYR 20 H TYR 20 -11.004 9.523 4.254 134 HA TYR 20 HA TYR 20 -12.801 7.706 2.900 135 1HB TYR 20 1HB TYR 20 -10.070 8.592 1.923 136 2HB TYR 20 2HB TYR 20 -11.455 8.103 0.968 137 HD1 TYR 20 1HD TYR 20 -13.615 9.795 2.369 138 HD2 TYR 20 2HD TYR 20 -9.604 10.726 1.065 139 HE1 TYR 20 1HE TYR 20 -14.202 12.212 2.258 140 HE2 TYR 20 2HE TYR 20 -10.225 13.130 0.901 141 HH TYR 20 HH TYR 20 -12.364 14.489 0.622 142 H TYR 21 H TYR 21 -9.361 7.502 3.900 143 HA TYR 21 HA TYR 21 -8.852 4.864 3.062 144 1HB TYR 21 1HB TYR 21 -7.346 6.795 4.144 145 2HB TYR 21 2HB TYR 21 -7.605 5.883 5.611 146 HD1 TYR 21 1HD TYR 21 -7.269 3.122 5.170 147 HD2 TYR 21 2HD TYR 21 -5.387 6.352 3.001 148 HE1 TYR 21 1HE TYR 21 -5.452 1.589 4.457 149 HE2 TYR 21 2HE TYR 21 -3.556 4.803 2.315 150 HH TYR 21 HH TYR 21 -2.719 2.193 3.595 151 H ALA 22 H ALA 22 -9.996 5.991 6.270 152 HA ALA 22 HA ALA 22 -10.267 3.444 7.469 153 1HB ALA 22 1HB ALA 22 -11.620 4.593 9.122 154 2HB ALA 22 2HB ALA 22 -10.386 5.742 8.572 155 3HB ALA 22 3HB ALA 22 -12.050 5.873 7.964 156 H SER 23 H SER 23 -12.559 5.160 5.352 157 HA SER 23 HA SER 23 -14.670 3.178 5.610 158 1HB SER 23 1HB SER 23 -14.501 5.772 4.628 159 2HB SER 23 2HB SER 23 -14.648 4.817 3.143 160 HG SER 23 HG SER 23 -16.674 4.486 3.664 161 H LEU 24 H LEU 24 -12.129 3.847 3.155 162 HA LEU 24 HA LEU 24 -12.807 1.703 1.421 163 1HB LEU 24 1HB LEU 24 -11.056 3.848 1.357 164 2HB LEU 24 2HB LEU 24 -9.938 2.531 1.554 165 HG LEU 24 HG LEU 24 -10.294 3.213 -0.772 166 1HD1 LEU 24 1HD1 LEU 24 -11.434 0.433 -0.299 167 2HD1 LEU 24 2HD1 LEU 24 -10.712 1.041 -1.801 168 3HD1 LEU 24 3HD1 LEU 24 -9.710 0.863 -0.347 169 1HD2 LEU 24 1HD2 LEU 24 -13.096 2.116 -0.845 170 2HD2 LEU 24 2HD2 LEU 24 -12.831 3.780 -0.283 171 3HD2 LEU 24 3HD2 LEU 24 -12.297 3.290 -1.902 172 H ARG 25 H ARG 25 -10.753 1.845 4.275 173 HA ARG 25 HA ARG 25 -9.717 -0.791 4.263 174 1HB ARG 25 1HB ARG 25 -9.001 1.060 5.759 175 2HB ARG 25 2HB ARG 25 -10.495 0.846 6.659 176 1HG ARG 25 1HG ARG 25 -9.004 -1.697 6.370 177 2HG ARG 25 2HG ARG 25 -8.010 -0.439 7.056 178 1HD ARG 25 1HD ARG 25 -9.080 -1.691 8.834 179 2HD ARG 25 2HD ARG 25 -9.649 -0.012 8.824 180 HE ARG 25 HE ARG 25 -11.292 -1.955 7.346 181 1HH1 ARG 25 2HH2 ARG 25 -10.817 -0.455 10.455 182 2HH1 ARG 25 1HH2 ARG 25 -12.455 -0.682 11.000 183 1HH2 ARG 25 2HH1 ARG 25 -13.480 -2.138 8.012 184 2HH2 ARG 25 1HH1 ARG 25 -13.887 -1.775 9.671 185 H HIS 26 H HIS 26 -13.050 0.184 4.712 186 HA HIS 26 HA HIS 26 -13.827 -2.230 6.152 187 1HB HIS 26 1HB HIS 26 -15.079 0.004 6.047 188 2HB HIS 26 2HB HIS 26 -15.588 -0.451 4.433 189 HD1 HIS 26 1HD HIS 26 -17.018 -2.894 4.278 190 HE1 HIS 26 1HE HIS 26 -18.407 -2.727 8.274 191 H TYR 27 H TYR 27 -14.303 -1.182 2.789 192 HA TYR 27 HA TYR 27 -15.116 -3.711 1.761 193 1HB TYR 27 1HB TYR 27 -15.299 -1.485 0.612 194 2HB TYR 27 2HB TYR 27 -13.575 -1.508 0.324 195 HD1 TYR 27 1HD TYR 27 -12.725 -2.549 -1.640 196 HD2 TYR 27 2HD TYR 27 -16.729 -3.471 -0.318 197 HE1 TYR 27 1HE TYR 27 -13.108 -3.850 -3.715 198 HE2 TYR 27 2HE TYR 27 -17.105 -4.782 -2.411 199 HH TYR 27 HH TYR 27 -14.515 -5.411 -4.727 200 H LEU 28 H LEU 28 -11.816 -2.260 1.899 201 HA LEU 28 HA LEU 28 -10.523 -4.587 0.871 202 1HB LEU 28 1HB LEU 28 -8.922 -3.101 0.674 203 2HB LEU 28 2HB LEU 28 -9.821 -1.976 1.633 204 HG LEU 28 HG LEU 28 -8.878 -3.260 3.661 205 1HD1 LEU 28 1HD1 LEU 28 -7.488 -4.637 1.528 206 2HD1 LEU 28 2HD1 LEU 28 -6.277 -3.731 2.445 207 3HD1 LEU 28 3HD1 LEU 28 -7.337 -4.873 3.273 208 1HD2 LEU 28 1HD2 LEU 28 -8.272 -0.848 2.672 209 2HD2 LEU 28 2HD2 LEU 28 -7.412 -1.580 4.033 210 3HD2 LEU 28 3HD2 LEU 28 -6.707 -1.607 2.411 211 H ASN 29 H ASN 29 -12.000 -4.252 3.950 212 HA ASN 29 HA ASN 29 -10.394 -6.277 5.307 213 1HB ASN 29 1HB ASN 29 -12.150 -4.295 6.153 214 2HB ASN 29 2HB ASN 29 -13.097 -5.717 6.316 215 1HD2 ASN 29 1HD2 ASN 29 -12.609 -4.364 8.580 216 2HD2 ASN 29 2HD2 ASN 29 -11.322 -5.191 9.472 217 H LEU 30 H LEU 30 -13.757 -6.107 4.027 218 HA LEU 30 HA LEU 30 -14.107 -8.964 4.290 219 1HB LEU 30 1HB LEU 30 -16.291 -8.625 3.244 220 2HB LEU 30 2HB LEU 30 -15.988 -7.540 4.581 221 HG LEU 30 HG LEU 30 -15.098 -6.073 2.370 222 1HD1 LEU 30 1HD1 LEU 30 -17.831 -6.872 1.498 223 2HD1 LEU 30 2HD1 LEU 30 -16.453 -6.244 0.574 224 3HD1 LEU 30 3HD1 LEU 30 -16.487 -7.947 1.059 225 1HD2 LEU 30 1HD2 LEU 30 -17.038 -4.650 2.785 226 2HD2 LEU 30 2HD2 LEU 30 -17.793 -5.934 3.750 227 3HD2 LEU 30 3HD2 LEU 30 -16.285 -5.187 4.299 228 H VAL 31 H VAL 31 -12.590 -7.075 1.944 229 HA VAL 31 HA VAL 31 -12.630 -9.104 -0.134 230 HB VAL 31 HB VAL 31 -11.254 -6.489 0.153 231 1HG1 VAL 31 1HG1 VAL 31 -10.817 -8.553 -1.985 232 2HG1 VAL 31 2HG1 VAL 31 -10.830 -6.835 -2.428 233 3HG1 VAL 31 3HG1 VAL 31 -9.667 -7.421 -1.236 234 1HG2 VAL 31 1HG2 VAL 31 -12.800 -5.654 -1.386 235 2HG2 VAL 31 2HG2 VAL 31 -13.258 -7.263 -1.988 236 3HG2 VAL 31 3HG2 VAL 31 -13.800 -6.710 -0.397 237 H THR 32 H THR 32 -10.322 -8.077 2.396 238 HA THR 32 HA THR 32 -8.272 -9.909 1.496 239 HB THR 32 HB THR 32 -7.399 -9.543 3.849 240 HG1 THR 32 1HG THR 32 -8.983 -7.264 3.882 241 1HG2 THR 32 1HG2 THR 32 -6.646 -7.184 3.313 242 2HG2 THR 32 2HG2 THR 32 -6.374 -8.362 2.017 243 3HG2 THR 32 3HG2 THR 32 -7.728 -7.233 1.902 244 H ARG 33 H ARG 33 -10.731 -10.028 3.997 245 HA ARG 33 HA ARG 33 -10.175 -12.380 5.277 246 1HB ARG 33 1HB ARG 33 -12.249 -10.804 5.537 247 2HB ARG 33 2HB ARG 33 -13.061 -11.981 4.492 248 1HG ARG 33 1HG ARG 33 -12.405 -13.806 6.105 249 2HG ARG 33 2HG ARG 33 -11.600 -12.583 7.109 250 1HD ARG 33 1HD ARG 33 -13.895 -11.397 7.230 251 2HD ARG 33 2HD ARG 33 -14.567 -12.865 6.527 252 HE ARG 33 HE ARG 33 -14.299 -13.970 8.538 253 1HH1 ARG 33 2HH2 ARG 33 -12.466 -10.993 8.804 254 2HH1 ARG 33 1HH2 ARG 33 -12.293 -11.129 10.540 255 1HH2 ARG 33 2HH1 ARG 33 -14.001 -14.108 10.789 256 2HH2 ARG 33 1HH1 ARG 33 -12.998 -12.945 11.584 257 H GLN 34 H GLN 34 -11.766 -12.252 2.138 258 HA GLN 34 HA GLN 34 -12.399 -14.853 1.549 259 1HB GLN 34 1HB GLN 34 -12.006 -12.411 0.104 260 2HB GLN 34 2HB GLN 34 -11.000 -13.591 -0.706 261 1HG GLN 34 1HG GLN 34 -12.955 -13.895 -1.850 262 2HG GLN 34 2HG GLN 34 -13.135 -15.141 -0.613 263 1HE2 GLN 34 1HE2 GLN 34 -15.499 -14.459 -1.765 264 2HE2 GLN 34 2HE2 GLN 34 -16.337 -13.338 -0.672 265 H ARG 35 H ARG 35 -9.147 -13.508 1.649 266 HA ARG 35 HA ARG 35 -7.901 -16.196 1.328 267 1HB ARG 35 1HB ARG 35 -7.382 -13.700 -0.304 268 2HB ARG 35 2HB ARG 35 -6.059 -14.823 -0.008 269 1HG ARG 35 1HG ARG 35 -6.859 -16.475 -1.288 270 2HG ARG 35 2HG ARG 35 -8.550 -16.149 -0.961 271 1HD ARG 35 1HD ARG 35 -8.817 -14.772 -2.730 272 2HD ARG 35 2HD ARG 35 -7.258 -13.983 -2.500 273 HE ARG 35 HE ARG 35 -6.266 -15.402 -3.978 274 1HH1 ARG 35 2HH2 ARG 35 -9.320 -16.891 -3.162 275 2HH1 ARG 35 1HH2 ARG 35 -9.175 -18.142 -4.360 276 1HH2 ARG 35 2HH1 ARG 35 -6.063 -17.033 -5.458 277 2HH2 ARG 35 1HH1 ARG 35 -7.336 -18.206 -5.658 278 H TYR 36 H TYR 36 -8.510 -15.047 3.718 279 HA TYR 36 HA TYR 36 -5.876 -14.110 4.779 280 1HB TYR 36 1HB TYR 36 -7.780 -12.555 4.929 281 2HB TYR 36 2HB TYR 36 -8.663 -13.754 5.878 282 HD1 TYR 36 1HD TYR 36 -5.346 -11.970 5.830 283 HD2 TYR 36 2HD TYR 36 -8.613 -13.491 8.190 284 HE1 TYR 36 1HE TYR 36 -4.313 -10.993 7.906 285 HE2 TYR 36 2HE TYR 36 -7.618 -12.490 10.232 286 HH TYR 36 HH TYR 36 -5.983 -10.990 10.994 287 1HN NH2 37 NH1 NHE 37 -5.194 -16.498 4.699 288 2HN NH2 37 NH2 NHE 37 -5.720 -17.442 6.087 Start of MODEL 16 1 1H TYR 1 1H TYR 1 -12.342 18.353 -15.649 2 2H TYR 1 2H TYR 1 -11.165 18.710 -14.559 3 3H TYR 1 3H TYR 1 -11.370 19.667 -15.881 4 HA TYR 1 HA TYR 1 -11.020 17.255 -16.969 5 1HB TYR 1 1HB TYR 1 -9.609 19.779 -16.943 6 2HB TYR 1 2HB TYR 1 -8.448 18.466 -16.882 7 HD1 TYR 1 1HD TYR 1 -7.542 17.897 -18.912 8 HD2 TYR 1 2HD TYR 1 -11.699 19.088 -18.733 9 HE1 TYR 1 1HE TYR 1 -7.736 17.621 -21.364 10 HE2 TYR 1 2HE TYR 1 -11.877 18.803 -21.192 11 HH TYR 1 HH TYR 1 -10.177 17.179 -23.042 12 HA PRO 2 HA PRO 2 -7.575 15.831 -14.064 13 1HB PRO 2 1HB PRO 2 -7.005 17.237 -11.733 14 2HB PRO 2 2HB PRO 2 -6.154 17.437 -13.286 15 1HG PRO 2 1HG PRO 2 -8.129 19.246 -12.003 16 2HG PRO 2 2HG PRO 2 -6.864 19.612 -13.211 17 1HD PRO 2 1HD PRO 2 -9.649 19.239 -13.644 18 2HD PRO 2 2HD PRO 2 -8.383 19.454 -14.879 19 H ALA 3 H ALA 3 -8.142 14.133 -12.821 20 HA ALA 3 HA ALA 3 -10.754 13.956 -11.629 21 1HB ALA 3 1HB ALA 3 -8.340 12.080 -11.719 22 2HB ALA 3 2HB ALA 3 -9.914 11.638 -11.023 23 3HB ALA 3 3HB ALA 3 -9.790 12.044 -12.742 24 H LYS 4 H LYS 4 -8.087 12.633 -9.800 25 HA LYS 4 HA LYS 4 -8.200 14.757 -7.763 26 1HB LYS 4 1HB LYS 4 -9.869 12.644 -7.449 27 2HB LYS 4 2HB LYS 4 -8.472 11.954 -6.694 28 1HG LYS 4 1HG LYS 4 -8.856 13.097 -4.826 29 2HG LYS 4 2HG LYS 4 -8.704 14.635 -5.658 30 1HD LYS 4 1HD LYS 4 -10.972 14.948 -5.880 31 2HD LYS 4 2HD LYS 4 -11.343 13.224 -6.012 32 1HE LYS 4 1HE LYS 4 -11.554 12.879 -3.813 33 2HE LYS 4 2HE LYS 4 -10.191 13.927 -3.394 34 1HZ LYS 4 1HZ LYS 4 -12.898 14.881 -4.086 35 2HZ LYS 4 2HZ LYS 4 -12.235 14.836 -2.573 36 3HZ LYS 4 3HZ LYS 4 -11.581 15.827 -3.684 37 HA PRO 5 HA PRO 5 -3.958 13.058 -8.569 38 1HB PRO 5 1HB PRO 5 -2.776 15.395 -9.447 39 2HB PRO 5 2HB PRO 5 -3.569 14.212 -10.523 40 1HG PRO 5 1HG PRO 5 -4.569 16.877 -9.598 41 2HG PRO 5 2HG PRO 5 -4.929 15.981 -11.103 42 1HD PRO 5 1HD PRO 5 -6.531 16.130 -8.750 43 2HD PRO 5 2HD PRO 5 -6.791 15.077 -10.165 44 H GLU 6 H GLU 6 -1.950 13.888 -7.567 45 HA GLU 6 HA GLU 6 -0.778 14.360 -5.724 46 1HB GLU 6 1HB GLU 6 -1.763 16.718 -6.421 47 2HB GLU 6 2HB GLU 6 -2.641 16.584 -4.914 48 1HG GLU 6 1HG GLU 6 -0.839 17.087 -3.679 49 2HG GLU 6 2HG GLU 6 0.182 15.912 -4.494 50 H ALA 7 H ALA 7 -0.921 14.586 -3.212 51 HA ALA 7 HA ALA 7 -3.360 13.386 -2.059 52 1HB ALA 7 1HB ALA 7 -2.260 11.389 -2.682 53 2HB ALA 7 2HB ALA 7 -0.694 11.952 -2.053 54 3HB ALA 7 3HB ALA 7 -2.030 11.583 -0.934 55 HA PRO 8 HA PRO 8 -1.350 16.600 0.553 56 1HB PRO 8 1HB PRO 8 -3.701 17.876 1.305 57 2HB PRO 8 2HB PRO 8 -2.719 18.294 -0.125 58 1HG PRO 8 1HG PRO 8 -5.318 16.831 -0.002 59 2HG PRO 8 2HG PRO 8 -4.620 17.801 -1.331 60 1HD PRO 8 1HD PRO 8 -4.643 14.969 -1.088 61 2HD PRO 8 2HD PRO 8 -3.721 15.919 -2.291 62 H GLY 9 H GLY 9 -1.225 16.650 2.786 63 1HA GLY 9 1HA GLY 9 -2.773 15.836 4.850 64 2HA GLY 9 2HA GLY 9 -2.320 14.275 4.157 65 H GLU 10 H GLU 10 -0.534 17.337 4.789 66 HA GLU 10 HA GLU 10 1.868 15.913 5.602 67 1HB GLU 10 1HB GLU 10 2.825 18.133 5.812 68 2HB GLU 10 2HB GLU 10 2.061 17.892 4.265 69 1HG GLU 10 1HG GLU 10 0.200 19.072 6.255 70 2HG GLU 10 2HG GLU 10 1.666 20.018 6.131 71 H ASP 11 H ASP 11 -0.006 15.053 7.283 72 HA ASP 11 HA ASP 11 -0.601 14.711 9.460 73 1HB ASP 11 1HB ASP 11 1.943 14.522 9.535 74 2HB ASP 11 2HB ASP 11 1.966 16.135 10.229 75 H ALA 12 H ALA 12 -2.431 16.130 9.214 76 HA ALA 12 HA ALA 12 -2.389 18.404 11.092 77 1HB ALA 12 1HB ALA 12 -1.851 18.950 8.453 78 2HB ALA 12 2HB ALA 12 -3.605 19.126 8.457 79 3HB ALA 12 3HB ALA 12 -2.622 20.073 9.582 80 H SER 13 H SER 13 -3.672 16.914 12.310 81 HA SER 13 HA SER 13 -5.500 15.590 12.869 82 1HB SER 13 1HB SER 13 -6.040 17.691 13.773 83 2HB SER 13 2HB SER 13 -6.559 18.319 12.202 84 HG SER 13 HG SER 13 -8.254 16.796 12.249 85 HA PRO 14 HA PRO 14 -6.785 14.448 8.558 86 1HB PRO 14 1HB PRO 14 -6.069 11.769 8.616 87 2HB PRO 14 2HB PRO 14 -4.988 13.112 8.197 88 1HG PRO 14 1HG PRO 14 -5.159 11.574 10.766 89 2HG PRO 14 2HG PRO 14 -3.735 12.321 9.970 90 1HD PRO 14 1HD PRO 14 -5.233 13.394 12.118 91 2HD PRO 14 2HD PRO 14 -4.067 14.288 11.102 92 H GLU 15 H GLU 15 -8.647 14.975 10.370 93 HA GLU 15 HA GLU 15 -10.415 12.749 10.977 94 1HB GLU 15 1HB GLU 15 -11.891 14.457 11.884 95 2HB GLU 15 2HB GLU 15 -10.259 14.630 12.510 96 1HG GLU 15 1HG GLU 15 -9.834 16.594 11.258 97 2HG GLU 15 2HG GLU 15 -11.188 16.313 10.163 98 H GLU 16 H GLU 16 -9.695 14.039 8.190 99 HA GLU 16 HA GLU 16 -12.343 13.501 6.924 100 1HB GLU 16 1HB GLU 16 -12.433 15.406 5.666 101 2HB GLU 16 2HB GLU 16 -11.840 16.006 7.211 102 1HG GLU 16 1HG GLU 16 -9.509 16.010 6.256 103 2HG GLU 16 2HG GLU 16 -10.171 15.470 4.709 104 H LEU 17 H LEU 17 -8.763 13.867 6.245 105 HA LEU 17 HA LEU 17 -8.894 12.607 3.727 106 1HB LEU 17 1HB LEU 17 -6.998 13.823 3.943 107 2HB LEU 17 2HB LEU 17 -6.841 13.551 5.669 108 HG LEU 17 HG LEU 17 -5.848 11.433 5.388 109 1HD1 LEU 17 1HD1 LEU 17 -5.238 11.108 2.622 110 2HD1 LEU 17 2HD1 LEU 17 -6.263 10.100 3.644 111 3HD1 LEU 17 3HD1 LEU 17 -6.968 11.422 2.698 112 1HD2 LEU 17 1HD2 LEU 17 -3.824 12.198 3.863 113 2HD2 LEU 17 2HD2 LEU 17 -4.676 13.743 3.955 114 3HD2 LEU 17 3HD2 LEU 17 -4.164 12.919 5.440 115 H SER 18 H SER 18 -7.708 11.272 6.858 116 HA SER 18 HA SER 18 -7.587 8.582 5.926 117 1HB SER 18 1HB SER 18 -7.764 9.805 8.685 118 2HB SER 18 2HB SER 18 -7.690 8.050 8.439 119 HG SER 18 HG SER 18 -5.629 9.389 8.639 120 H ARG 19 H ARG 19 -10.323 10.505 6.664 121 HA ARG 19 HA ARG 19 -12.218 8.484 7.417 122 1HB ARG 19 1HB ARG 19 -12.198 11.205 7.276 123 2HB ARG 19 2HB ARG 19 -13.039 10.870 5.769 124 1HG ARG 19 1HG ARG 19 -13.970 9.502 8.296 125 2HG ARG 19 2HG ARG 19 -14.242 11.225 8.123 126 1HD ARG 19 1HD ARG 19 -16.015 10.896 6.850 127 2HD ARG 19 2HD ARG 19 -15.034 10.061 5.627 128 HE ARG 19 HE ARG 19 -15.455 8.147 7.573 129 1HH1 ARG 19 2HH2 ARG 19 -17.519 10.035 5.504 130 2HH1 ARG 19 1HH2 ARG 19 -18.803 8.861 5.469 131 1HH2 ARG 19 2HH1 ARG 19 -17.153 6.677 7.645 132 2HH2 ARG 19 1HH1 ARG 19 -18.598 6.986 6.733 133 H TYR 20 H TYR 20 -10.821 9.456 4.311 134 HA TYR 20 HA TYR 20 -12.639 7.842 2.693 135 1HB TYR 20 1HB TYR 20 -9.866 8.865 1.989 136 2HB TYR 20 2HB TYR 20 -11.165 8.442 0.884 137 HD1 TYR 20 1HD TYR 20 -9.429 11.121 1.416 138 HD2 TYR 20 2HD TYR 20 -13.476 9.896 2.297 139 HE1 TYR 20 1HE TYR 20 -10.155 13.509 1.472 140 HE2 TYR 20 2HE TYR 20 -14.171 12.261 2.397 141 HH TYR 20 HH TYR 20 -13.483 14.473 2.278 142 H TYR 21 H TYR 21 -9.369 7.500 4.054 143 HA TYR 21 HA TYR 21 -8.813 4.949 2.903 144 1HB TYR 21 1HB TYR 21 -7.298 6.794 4.099 145 2HB TYR 21 2HB TYR 21 -7.578 5.812 5.518 146 HD1 TYR 21 1HD TYR 21 -6.421 5.667 1.959 147 HD2 TYR 21 2HD TYR 21 -6.253 3.837 5.860 148 HE1 TYR 21 1HE TYR 21 -4.591 4.157 1.179 149 HE2 TYR 21 2HE TYR 21 -4.427 2.330 5.070 150 HH TYR 21 HH TYR 21 -3.435 1.452 3.038 151 H ALA 22 H ALA 22 -10.000 5.833 6.155 152 HA ALA 22 HA ALA 22 -10.295 3.201 7.200 153 1HB ALA 22 1HB ALA 22 -12.158 4.464 8.603 154 2HB ALA 22 2HB ALA 22 -10.455 4.912 8.792 155 3HB ALA 22 3HB ALA 22 -11.534 5.906 7.791 156 H SER 23 H SER 23 -12.571 5.143 5.237 157 HA SER 23 HA SER 23 -14.695 3.185 5.339 158 1HB SER 23 1HB SER 23 -14.548 5.802 4.485 159 2HB SER 23 2HB SER 23 -14.581 4.940 2.937 160 HG SER 23 HG SER 23 -16.427 4.952 5.062 161 H LEU 24 H LEU 24 -12.196 3.968 2.819 162 HA LEU 24 HA LEU 24 -12.925 1.839 1.083 163 1HB LEU 24 1HB LEU 24 -11.419 3.969 0.717 164 2HB LEU 24 2HB LEU 24 -10.132 2.965 1.354 165 HG LEU 24 HG LEU 24 -10.953 1.247 -0.497 166 1HD1 LEU 24 1HD1 LEU 24 -12.094 3.891 -1.525 167 2HD1 LEU 24 2HD1 LEU 24 -11.918 2.423 -2.496 168 3HD1 LEU 24 3HD1 LEU 24 -13.019 2.435 -1.120 169 1HD2 LEU 24 1HD2 LEU 24 -9.657 3.731 -1.635 170 2HD2 LEU 24 2HD2 LEU 24 -8.801 2.714 -0.454 171 3HD2 LEU 24 3HD2 LEU 24 -9.344 2.013 -1.978 172 H ARG 25 H ARG 25 -10.760 1.957 3.864 173 HA ARG 25 HA ARG 25 -9.665 -0.648 3.740 174 1HB ARG 25 1HB ARG 25 -8.685 0.911 5.190 175 2HB ARG 25 2HB ARG 25 -10.181 1.220 6.020 176 1HG ARG 25 1HG ARG 25 -8.910 -1.524 6.163 177 2HG ARG 25 2HG ARG 25 -8.339 -0.191 7.164 178 1HD ARG 25 1HD ARG 25 -10.874 0.096 7.806 179 2HD ARG 25 2HD ARG 25 -11.021 -1.574 7.230 180 HE ARG 25 HE ARG 25 -8.831 -1.357 9.041 181 1HH1 ARG 25 2HH2 ARG 25 -12.317 -1.333 9.108 182 2HH1 ARG 25 1HH2 ARG 25 -12.409 -1.998 10.725 183 1HH2 ARG 25 2HH1 ARG 25 -8.979 -2.094 11.172 184 2HH2 ARG 25 1HH1 ARG 25 -10.534 -2.394 11.865 185 H HIS 26 H HIS 26 -12.892 0.362 4.703 186 HA HIS 26 HA HIS 26 -13.569 -1.996 6.165 187 1HB HIS 26 1HB HIS 26 -14.847 0.209 6.037 188 2HB HIS 26 2HB HIS 26 -15.474 -0.328 4.486 189 HD1 HIS 26 1HD HIS 26 -16.988 -2.704 4.550 190 HE1 HIS 26 1HE HIS 26 -18.033 -2.315 8.654 191 H TYR 27 H TYR 27 -14.426 -1.165 2.794 192 HA TYR 27 HA TYR 27 -15.303 -3.749 2.004 193 1HB TYR 27 1HB TYR 27 -15.615 -1.606 0.732 194 2HB TYR 27 2HB TYR 27 -13.917 -1.624 0.309 195 HD1 TYR 27 1HD TYR 27 -13.451 -2.365 -1.861 196 HD2 TYR 27 2HD TYR 27 -16.841 -4.026 0.198 197 HE1 TYR 27 1HE TYR 27 -14.001 -3.756 -3.866 198 HE2 TYR 27 2HE TYR 27 -17.354 -5.445 -1.769 199 HH TYR 27 HH TYR 27 -16.412 -6.298 -3.778 200 H LEU 28 H LEU 28 -12.020 -2.287 1.706 201 HA LEU 28 HA LEU 28 -10.827 -4.622 0.633 202 1HB LEU 28 1HB LEU 28 -9.208 -3.187 0.303 203 2HB LEU 28 2HB LEU 28 -10.040 -2.021 1.291 204 HG LEU 28 HG LEU 28 -8.955 -3.312 3.272 205 1HD1 LEU 28 1HD1 LEU 28 -6.868 -4.407 2.833 206 2HD1 LEU 28 2HD1 LEU 28 -7.932 -5.014 1.547 207 3HD1 LEU 28 3HD1 LEU 28 -6.771 -3.754 1.180 208 1HD2 LEU 28 1HD2 LEU 28 -6.800 -1.706 1.986 209 2HD2 LEU 28 2HD2 LEU 28 -8.351 -0.896 2.091 210 3HD2 LEU 28 3HD2 LEU 28 -7.584 -1.544 3.560 211 H ASN 29 H ASN 29 -11.843 -4.078 3.898 212 HA ASN 29 HA ASN 29 -10.239 -6.097 5.176 213 1HB ASN 29 1HB ASN 29 -11.865 -4.060 6.046 214 2HB ASN 29 2HB ASN 29 -12.862 -5.443 6.342 215 1HD2 ASN 29 1HD2 ASN 29 -11.668 -3.615 8.252 216 2HD2 ASN 29 2HD2 ASN 29 -10.600 -4.642 9.226 217 H LEU 30 H LEU 30 -13.715 -6.028 4.259 218 HA LEU 30 HA LEU 30 -14.047 -8.853 4.696 219 1HB LEU 30 1HB LEU 30 -16.302 -8.569 3.807 220 2HB LEU 30 2HB LEU 30 -15.899 -7.440 5.076 221 HG LEU 30 HG LEU 30 -15.261 -6.119 2.632 222 1HD1 LEU 30 1HD1 LEU 30 -18.100 -7.111 2.435 223 2HD1 LEU 30 2HD1 LEU 30 -17.141 -6.181 1.260 224 3HD1 LEU 30 3HD1 LEU 30 -16.753 -7.875 1.556 225 1HD2 LEU 30 1HD2 LEU 30 -16.001 -4.777 4.355 226 2HD2 LEU 30 2HD2 LEU 30 -17.407 -4.772 3.287 227 3HD2 LEU 30 3HD2 LEU 30 -17.387 -5.785 4.745 228 H VAL 31 H VAL 31 -12.808 -7.092 2.104 229 HA VAL 31 HA VAL 31 -13.004 -9.226 0.135 230 HB VAL 31 HB VAL 31 -11.586 -6.609 0.202 231 1HG1 VAL 31 1HG1 VAL 31 -11.207 -6.894 -2.261 232 2HG1 VAL 31 2HG1 VAL 31 -10.210 -7.940 -1.246 233 3HG1 VAL 31 3HG1 VAL 31 -11.642 -8.607 -2.071 234 1HG2 VAL 31 1HG2 VAL 31 -13.776 -7.366 -1.751 235 2HG2 VAL 31 2HG2 VAL 31 -14.203 -6.837 -0.118 236 3HG2 VAL 31 3HG2 VAL 31 -13.284 -5.760 -1.161 237 H THR 32 H THR 32 -10.530 -8.035 2.416 238 HA THR 32 HA THR 32 -8.500 -9.842 1.536 239 HB THR 32 HB THR 32 -7.540 -9.419 3.819 240 HG1 THR 32 1HG THR 32 -9.858 -8.271 4.404 241 1HG2 THR 32 1HG2 THR 32 -7.156 -6.878 3.122 242 2HG2 THR 32 2HG2 THR 32 -6.479 -8.226 2.180 243 3HG2 THR 32 3HG2 THR 32 -7.964 -7.419 1.639 244 H ARG 33 H ARG 33 -10.861 -10.087 4.114 245 HA ARG 33 HA ARG 33 -10.114 -12.386 5.459 246 1HB ARG 33 1HB ARG 33 -12.180 -11.053 5.924 247 2HB ARG 33 2HB ARG 33 -12.970 -11.826 4.539 248 1HG ARG 33 1HG ARG 33 -12.511 -14.088 5.693 249 2HG ARG 33 2HG ARG 33 -11.942 -13.159 7.086 250 1HD ARG 33 1HD ARG 33 -14.267 -12.005 6.975 251 2HD ARG 33 2HD ARG 33 -14.712 -13.310 5.859 252 HE ARG 33 HE ARG 33 -13.499 -14.291 8.302 253 1HH1 ARG 33 2HH2 ARG 33 -16.551 -13.207 7.034 254 2HH1 ARG 33 1HH2 ARG 33 -17.502 -14.130 8.163 255 1HH2 ARG 33 2HH1 ARG 33 -14.721 -15.386 9.842 256 2HH2 ARG 33 1HH1 ARG 33 -16.449 -15.258 9.785 257 H GLN 34 H GLN 34 -11.611 -12.306 2.297 258 HA GLN 34 HA GLN 34 -12.139 -14.991 1.771 259 1HB GLN 34 1HB GLN 34 -12.044 -12.519 0.371 260 2HB GLN 34 2HB GLN 34 -10.991 -13.567 -0.546 261 1HG GLN 34 1HG GLN 34 -13.701 -14.621 0.293 262 2HG GLN 34 2HG GLN 34 -13.622 -13.387 -0.955 263 1HE2 GLN 34 1HE2 GLN 34 -13.293 -14.068 -3.069 264 2HE2 GLN 34 2HE2 GLN 34 -12.672 -15.683 -3.424 265 H ARG 35 H ARG 35 -9.013 -13.313 1.591 266 HA ARG 35 HA ARG 35 -7.565 -15.900 1.535 267 1HB ARG 35 1HB ARG 35 -7.273 -13.691 -0.534 268 2HB ARG 35 2HB ARG 35 -5.867 -14.627 -0.041 269 1HG ARG 35 1HG ARG 35 -6.574 -15.795 -1.876 270 2HG ARG 35 2HG ARG 35 -7.146 -16.742 -0.510 271 1HD ARG 35 1HD ARG 35 -9.249 -14.921 -1.179 272 2HD ARG 35 2HD ARG 35 -8.645 -15.508 -2.706 273 HE ARG 35 HE ARG 35 -10.119 -16.957 -0.675 274 1HH1 ARG 35 2HH2 ARG 35 -7.813 -17.456 -3.216 275 2HH1 ARG 35 1HH2 ARG 35 -8.229 -19.129 -3.487 276 1HH2 ARG 35 2HH1 ARG 35 -10.536 -19.138 -0.885 277 2HH2 ARG 35 1HH1 ARG 35 -9.707 -20.111 -2.070 278 H TYR 36 H TYR 36 -7.971 -14.836 3.806 279 HA TYR 36 HA TYR 36 -5.471 -13.334 4.503 280 1HB TYR 36 1HB TYR 36 -7.503 -12.090 4.938 281 2HB TYR 36 2HB TYR 36 -8.163 -13.427 5.876 282 HD1 TYR 36 1HD TYR 36 -8.077 -13.133 8.178 283 HD2 TYR 36 2HD TYR 36 -4.991 -11.352 5.744 284 HE1 TYR 36 1HE TYR 36 -7.078 -12.110 10.204 285 HE2 TYR 36 2HE TYR 36 -3.972 -10.355 7.788 286 HH TYR 36 HH TYR 36 -5.464 -10.705 11.005 287 1HN NH2 37 NH1 NHE 37 -4.287 -15.413 4.384 288 2HN NH2 37 NH2 NHE 37 -4.466 -16.466 5.808 Start of MODEL 17 1 1H TYR 1 1H TYR 1 8.995 26.257 -14.904 2 2H TYR 1 2H TYR 1 9.646 27.657 -14.368 3 3H TYR 1 3H TYR 1 10.478 26.743 -15.464 4 HA TYR 1 HA TYR 1 11.322 25.403 -13.937 5 1HB TYR 1 1HB TYR 1 10.407 27.835 -12.411 6 2HB TYR 1 2HB TYR 1 11.009 26.464 -11.501 7 HD1 TYR 1 1HD TYR 1 13.332 25.808 -11.485 8 HD2 TYR 1 2HD TYR 1 11.989 29.080 -13.965 9 HE1 TYR 1 1HE TYR 1 15.690 26.438 -11.949 10 HE2 TYR 1 2HE TYR 1 14.353 29.696 -14.408 11 HH TYR 1 HH TYR 1 16.627 29.025 -14.189 12 HA PRO 2 HA PRO 2 8.245 22.688 -12.235 13 1HB PRO 2 1HB PRO 2 9.772 21.149 -10.530 14 2HB PRO 2 2HB PRO 2 9.718 20.958 -12.304 15 1HG PRO 2 1HG PRO 2 11.864 22.170 -10.621 16 2HG PRO 2 2HG PRO 2 11.975 21.383 -12.224 17 1HD PRO 2 1HD PRO 2 11.912 24.173 -11.655 18 2HD PRO 2 2HD PRO 2 11.818 23.416 -13.271 19 H ALA 3 H ALA 3 6.865 23.882 -11.061 20 HA ALA 3 HA ALA 3 7.457 25.155 -8.532 21 1HB ALA 3 1HB ALA 3 4.834 24.439 -9.922 22 2HB ALA 3 2HB ALA 3 4.974 25.454 -8.475 23 3HB ALA 3 3HB ALA 3 5.686 25.998 -10.004 24 H LYS 4 H LYS 4 7.612 24.160 -6.633 25 HA LYS 4 HA LYS 4 7.404 22.721 -4.872 26 1HB LYS 4 1HB LYS 4 4.820 22.262 -6.225 27 2HB LYS 4 2HB LYS 4 5.379 20.895 -5.293 28 1HG LYS 4 1HG LYS 4 4.946 21.836 -3.341 29 2HG LYS 4 2HG LYS 4 5.744 23.349 -3.724 30 1HD LYS 4 1HD LYS 4 3.056 22.869 -5.003 31 2HD LYS 4 2HD LYS 4 3.096 23.138 -3.272 32 1HE LYS 4 1HE LYS 4 2.741 25.233 -4.476 33 2HE LYS 4 2HE LYS 4 4.217 25.271 -3.520 34 1HZ LYS 4 1HZ LYS 4 4.601 24.379 -6.212 35 2HZ LYS 4 2HZ LYS 4 4.084 25.944 -6.102 36 3HZ LYS 4 3HZ LYS 4 5.456 25.471 -5.348 37 HA PRO 5 HA PRO 5 9.904 19.689 -7.181 38 1HB PRO 5 1HB PRO 5 12.187 19.905 -5.661 39 2HB PRO 5 2HB PRO 5 11.772 20.995 -7.012 40 1HG PRO 5 1HG PRO 5 11.549 21.497 -4.058 41 2HG PRO 5 2HG PRO 5 11.936 22.640 -5.376 42 1HD PRO 5 1HD PRO 5 9.429 22.281 -4.131 43 2HD PRO 5 2HD PRO 5 9.712 23.135 -5.673 44 H GLU 6 H GLU 6 8.311 18.246 -6.383 45 HA GLU 6 HA GLU 6 7.520 16.417 -5.295 46 1HB GLU 6 1HB GLU 6 10.395 16.049 -5.472 47 2HB GLU 6 2HB GLU 6 9.778 15.238 -4.037 48 1HG GLU 6 1HG GLU 6 8.209 13.943 -5.279 49 2HG GLU 6 2HG GLU 6 8.423 14.924 -6.734 50 H ALA 7 H ALA 7 6.135 17.411 -3.875 51 HA ALA 7 HA ALA 7 6.968 18.547 -1.425 52 1HB ALA 7 1HB ALA 7 4.215 17.388 -2.023 53 2HB ALA 7 2HB ALA 7 4.620 18.703 -0.908 54 3HB ALA 7 3HB ALA 7 4.779 18.956 -2.652 55 HA PRO 8 HA PRO 8 7.526 14.916 1.097 56 1HB PRO 8 1HB PRO 8 7.087 15.950 3.635 57 2HB PRO 8 2HB PRO 8 8.568 16.206 2.675 58 1HG PRO 8 1HG PRO 8 6.312 18.099 3.185 59 2HG PRO 8 2HG PRO 8 8.042 18.443 2.879 60 1HD PRO 8 1HD PRO 8 5.907 18.603 1.013 61 2HD PRO 8 2HD PRO 8 7.657 18.652 0.635 62 H GLY 9 H GLY 9 6.370 13.606 2.847 63 1HA GLY 9 1HA GLY 9 3.652 13.069 2.031 64 2HA GLY 9 2HA GLY 9 4.538 12.285 3.345 65 H GLU 10 H GLU 10 2.195 14.724 2.515 66 HA GLU 10 HA GLU 10 2.083 16.085 5.040 67 1HB GLU 10 1HB GLU 10 0.049 17.069 4.181 68 2HB GLU 10 2HB GLU 10 1.338 17.127 3.001 69 1HG GLU 10 1HG GLU 10 -0.548 14.785 2.803 70 2HG GLU 10 2HG GLU 10 -1.213 16.375 2.438 71 H ASP 11 H ASP 11 2.166 13.459 5.776 72 HA ASP 11 HA ASP 11 -0.529 12.488 6.491 73 1HB ASP 11 1HB ASP 11 2.277 11.386 6.935 74 2HB ASP 11 2HB ASP 11 0.816 10.615 7.553 75 H ALA 12 H ALA 12 -0.947 14.512 7.755 76 HA ALA 12 HA ALA 12 -0.689 13.903 10.588 77 1HB ALA 12 1HB ALA 12 1.416 15.216 10.072 78 2HB ALA 12 2HB ALA 12 0.391 16.570 9.558 79 3HB ALA 12 3HB ALA 12 0.354 16.013 11.245 80 H SER 13 H SER 13 -1.986 15.587 11.888 81 HA SER 13 HA SER 13 -4.111 16.319 12.345 82 1HB SER 13 1HB SER 13 -3.026 18.314 12.089 83 2HB SER 13 2HB SER 13 -2.919 18.183 10.339 84 HG SER 13 HG SER 13 -5.500 18.335 11.376 85 HA PRO 14 HA PRO 14 -6.301 14.061 9.003 86 1HB PRO 14 1HB PRO 14 -7.896 12.480 10.613 87 2HB PRO 14 2HB PRO 14 -6.253 12.054 10.063 88 1HG PRO 14 1HG PRO 14 -7.133 13.038 12.751 89 2HG PRO 14 2HG PRO 14 -5.772 11.958 12.330 90 1HD PRO 14 1HD PRO 14 -5.629 14.722 12.910 91 2HD PRO 14 2HD PRO 14 -4.332 13.747 12.158 92 H GLU 15 H GLU 15 -7.743 15.299 8.086 93 HA GLU 15 HA GLU 15 -10.124 16.367 9.507 94 1HB GLU 15 1HB GLU 15 -8.233 17.814 7.603 95 2HB GLU 15 2HB GLU 15 -9.897 18.314 7.891 96 1HG GLU 15 1HG GLU 15 -8.870 18.030 10.479 97 2HG GLU 15 2HG GLU 15 -7.527 18.711 9.563 98 H GLU 16 H GLU 16 -10.898 14.378 8.707 99 HA GLU 16 HA GLU 16 -12.278 13.166 7.365 100 1HB GLU 16 1HB GLU 16 -13.172 15.532 6.926 101 2HB GLU 16 2HB GLU 16 -12.413 15.402 5.335 102 1HG GLU 16 1HG GLU 16 -13.823 13.544 4.735 103 2HG GLU 16 2HG GLU 16 -14.364 13.319 6.396 104 H LEU 17 H LEU 17 -9.167 14.044 6.266 105 HA LEU 17 HA LEU 17 -8.988 12.696 3.807 106 1HB LEU 17 1HB LEU 17 -7.137 13.953 4.212 107 2HB LEU 17 2HB LEU 17 -7.179 13.683 5.935 108 HG LEU 17 HG LEU 17 -6.121 11.630 5.811 109 1HD1 LEU 17 1HD1 LEU 17 -6.427 10.232 4.045 110 2HD1 LEU 17 2HD1 LEU 17 -6.857 11.561 2.958 111 3HD1 LEU 17 3HD1 LEU 17 -5.168 11.116 3.207 112 1HD2 LEU 17 1HD2 LEU 17 -3.995 12.322 5.411 113 2HD2 LEU 17 2HD2 LEU 17 -4.390 13.126 3.878 114 3HD2 LEU 17 3HD2 LEU 17 -4.822 13.887 5.422 115 H SER 18 H SER 18 -8.145 11.409 7.057 116 HA SER 18 HA SER 18 -7.812 8.749 6.119 117 1HB SER 18 1HB SER 18 -7.120 9.740 8.398 118 2HB SER 18 2HB SER 18 -8.766 9.358 8.930 119 HG SER 18 HG SER 18 -6.918 7.509 7.789 120 H ARG 19 H ARG 19 -10.710 10.523 6.655 121 HA ARG 19 HA ARG 19 -12.567 8.384 7.061 122 1HB ARG 19 1HB ARG 19 -12.721 11.090 7.021 123 2HB ARG 19 2HB ARG 19 -13.318 10.796 5.397 124 1HG ARG 19 1HG ARG 19 -14.533 9.204 7.634 125 2HG ARG 19 2HG ARG 19 -14.827 10.937 7.638 126 1HD ARG 19 1HD ARG 19 -16.306 10.848 5.989 127 2HD ARG 19 2HD ARG 19 -15.243 9.885 4.948 128 HE ARG 19 HE ARG 19 -16.179 8.136 6.907 129 1HH1 ARG 19 2HH2 ARG 19 -17.641 10.019 4.367 130 2HH1 ARG 19 1HH2 ARG 19 -18.952 8.901 4.101 131 1HH2 ARG 19 2HH1 ARG 19 -17.910 6.750 6.641 132 2HH2 ARG 19 1HH1 ARG 19 -19.068 7.046 5.375 133 H TYR 20 H TYR 20 -10.876 9.484 4.159 134 HA TYR 20 HA TYR 20 -12.436 7.860 2.312 135 1HB TYR 20 1HB TYR 20 -9.619 8.938 1.962 136 2HB TYR 20 2HB TYR 20 -10.776 8.526 0.699 137 HD1 TYR 20 1HD TYR 20 -13.265 9.917 1.757 138 HD2 TYR 20 2HD TYR 20 -9.151 11.219 1.596 139 HE1 TYR 20 1HE TYR 20 -14.002 12.290 1.855 140 HE2 TYR 20 2HE TYR 20 -9.911 13.596 1.659 141 HH TYR 20 HH TYR 20 -12.978 14.563 1.018 142 H TYR 21 H TYR 21 -9.314 7.527 3.998 143 HA TYR 21 HA TYR 21 -8.661 4.971 2.832 144 1HB TYR 21 1HB TYR 21 -7.211 6.892 4.019 145 2HB TYR 21 2HB TYR 21 -7.474 5.914 5.437 146 HD1 TYR 21 1HD TYR 21 -5.826 4.262 5.886 147 HD2 TYR 21 2HD TYR 21 -6.477 5.535 1.821 148 HE1 TYR 21 1HE TYR 21 -3.875 2.900 5.137 149 HE2 TYR 21 2HE TYR 21 -4.568 4.147 1.069 150 HH TYR 21 HH TYR 21 -2.852 2.802 1.726 151 H ALA 22 H ALA 22 -9.971 5.912 6.000 152 HA ALA 22 HA ALA 22 -10.118 3.333 7.184 153 1HB ALA 22 1HB ALA 22 -10.298 5.700 8.259 154 2HB ALA 22 2HB ALA 22 -12.006 5.620 7.827 155 3HB ALA 22 3HB ALA 22 -11.313 4.408 8.909 156 H SER 23 H SER 23 -12.463 5.183 5.207 157 HA SER 23 HA SER 23 -14.552 3.194 5.375 158 1HB SER 23 1HB SER 23 -14.717 5.689 4.642 159 2HB SER 23 2HB SER 23 -14.239 5.096 3.035 160 HG SER 23 HG SER 23 -16.532 4.601 4.577 161 H LEU 24 H LEU 24 -12.017 3.910 2.856 162 HA LEU 24 HA LEU 24 -12.689 1.687 1.231 163 1HB LEU 24 1HB LEU 24 -11.350 3.727 0.667 164 2HB LEU 24 2HB LEU 24 -9.963 3.037 1.507 165 HG LEU 24 HG LEU 24 -11.309 1.316 -0.570 166 1HD1 LEU 24 1HD1 LEU 24 -9.823 2.568 -2.328 167 2HD1 LEU 24 2HD1 LEU 24 -11.411 3.219 -1.900 168 3HD1 LEU 24 3HD1 LEU 24 -9.945 3.939 -1.204 169 1HD2 LEU 24 1HD2 LEU 24 -8.352 1.931 -0.277 170 2HD2 LEU 24 2HD2 LEU 24 -9.169 0.722 0.734 171 3HD2 LEU 24 3HD2 LEU 24 -9.140 0.520 -1.017 172 H ARG 25 H ARG 25 -10.549 1.923 4.027 173 HA ARG 25 HA ARG 25 -9.481 -0.679 4.102 174 1HB ARG 25 1HB ARG 25 -8.597 0.955 5.514 175 2HB ARG 25 2HB ARG 25 -10.131 1.248 6.299 176 1HG ARG 25 1HG ARG 25 -8.794 -1.467 6.478 177 2HG ARG 25 2HG ARG 25 -8.299 -0.141 7.515 178 1HD ARG 25 1HD ARG 25 -11.209 -0.366 7.528 179 2HD ARG 25 2HD ARG 25 -10.475 -1.926 7.912 180 HE ARG 25 HE ARG 25 -9.072 -0.267 9.542 181 1HH1 ARG 25 2HH2 ARG 25 -12.496 -0.597 9.082 182 2HH1 ARG 25 1HH2 ARG 25 -12.902 -0.144 10.723 183 1HH2 ARG 25 2HH1 ARG 25 -9.602 0.337 11.672 184 2HH2 ARG 25 1HH1 ARG 25 -11.253 0.275 12.183 185 H HIS 26 H HIS 26 -12.813 0.256 4.680 186 HA HIS 26 HA HIS 26 -13.525 -2.083 6.214 187 1HB HIS 26 1HB HIS 26 -14.755 0.156 6.049 188 2HB HIS 26 2HB HIS 26 -15.366 -0.377 4.493 189 HD1 HIS 26 1HD HIS 26 -16.930 -2.712 4.543 190 HE1 HIS 26 1HE HIS 26 -17.987 -2.333 8.642 191 H TYR 27 H TYR 27 -14.267 -1.212 2.823 192 HA TYR 27 HA TYR 27 -15.175 -3.785 1.987 193 1HB TYR 27 1HB TYR 27 -15.459 -1.626 0.742 194 2HB TYR 27 2HB TYR 27 -13.752 -1.658 0.332 195 HD1 TYR 27 1HD TYR 27 -12.986 -2.895 -1.566 196 HD2 TYR 27 2HD TYR 27 -16.958 -3.587 -0.034 197 HE1 TYR 27 1HE TYR 27 -13.490 -4.328 -3.532 198 HE2 TYR 27 2HE TYR 27 -17.455 -5.033 -2.013 199 HH TYR 27 HH TYR 27 -14.984 -5.988 -4.298 200 H LEU 28 H LEU 28 -11.882 -2.318 1.761 201 HA LEU 28 HA LEU 28 -10.679 -4.657 0.712 202 1HB LEU 28 1HB LEU 28 -9.014 -3.271 0.409 203 2HB LEU 28 2HB LEU 28 -9.878 -2.067 1.297 204 HG LEU 28 HG LEU 28 -8.890 -3.276 3.394 205 1HD1 LEU 28 1HD1 LEU 28 -7.646 -4.826 1.398 206 2HD1 LEU 28 2HD1 LEU 28 -6.369 -3.728 1.913 207 3HD1 LEU 28 3HD1 LEU 28 -7.195 -4.744 3.101 208 1HD2 LEU 28 1HD2 LEU 28 -7.352 -1.592 3.640 209 2HD2 LEU 28 2HD2 LEU 28 -6.833 -1.607 1.943 210 3HD2 LEU 28 3HD2 LEU 28 -8.370 -0.893 2.372 211 H ASN 29 H ASN 29 -11.739 -4.119 3.962 212 HA ASN 29 HA ASN 29 -10.151 -6.137 5.251 213 1HB ASN 29 1HB ASN 29 -11.777 -4.105 6.162 214 2HB ASN 29 2HB ASN 29 -12.781 -5.470 6.405 215 1HD2 ASN 29 1HD2 ASN 29 -12.016 -7.149 7.874 216 2HD2 ASN 29 2HD2 ASN 29 -10.736 -6.697 9.025 217 H LEU 30 H LEU 30 -13.581 -6.057 4.207 218 HA LEU 30 HA LEU 30 -13.974 -8.875 4.725 219 1HB LEU 30 1HB LEU 30 -16.223 -8.546 3.829 220 2HB LEU 30 2HB LEU 30 -15.795 -7.408 5.078 221 HG LEU 30 HG LEU 30 -15.104 -5.995 2.800 222 1HD1 LEU 30 1HD1 LEU 30 -16.099 -7.445 1.186 223 2HD1 LEU 30 2HD1 LEU 30 -17.564 -7.656 2.171 224 3HD1 LEU 30 3HD1 LEU 30 -17.222 -6.102 1.395 225 1HD2 LEU 30 1HD2 LEU 30 -17.034 -4.620 3.249 226 2HD2 LEU 30 2HD2 LEU 30 -17.773 -5.914 4.221 227 3HD2 LEU 30 3HD2 LEU 30 -16.273 -5.129 4.762 228 H VAL 31 H VAL 31 -12.702 -7.132 2.132 229 HA VAL 31 HA VAL 31 -12.873 -9.276 0.175 230 HB VAL 31 HB VAL 31 -11.450 -6.666 0.245 231 1HG1 VAL 31 1HG1 VAL 31 -10.016 -7.702 -1.232 232 2HG1 VAL 31 2HG1 VAL 31 -11.257 -8.827 -1.832 233 3HG1 VAL 31 3HG1 VAL 31 -11.259 -7.132 -2.350 234 1HG2 VAL 31 1HG2 VAL 31 -13.615 -7.423 -1.732 235 2HG2 VAL 31 2HG2 VAL 31 -14.066 -6.912 -0.101 236 3HG2 VAL 31 3HG2 VAL 31 -13.114 -5.833 -1.104 237 H THR 32 H THR 32 -10.358 -8.037 2.428 238 HA THR 32 HA THR 32 -8.415 -9.931 1.595 239 HB THR 32 HB THR 32 -7.480 -9.513 3.918 240 HG1 THR 32 1HG THR 32 -9.559 -8.540 4.724 241 1HG2 THR 32 1HG2 THR 32 -6.913 -7.045 3.186 242 2HG2 THR 32 2HG2 THR 32 -6.371 -8.407 2.188 243 3HG2 THR 32 3HG2 THR 32 -7.804 -7.476 1.715 244 H ARG 33 H ARG 33 -10.830 -10.094 4.144 245 HA ARG 33 HA ARG 33 -10.066 -12.491 5.405 246 1HB ARG 33 1HB ARG 33 -12.587 -10.993 5.180 247 2HB ARG 33 2HB ARG 33 -12.880 -12.731 5.196 248 1HG ARG 33 1HG ARG 33 -11.364 -12.897 7.235 249 2HG ARG 33 2HG ARG 33 -11.392 -11.120 7.276 250 1HD ARG 33 1HD ARG 33 -13.955 -11.313 7.318 251 2HD ARG 33 2HD ARG 33 -13.742 -13.049 7.512 252 HE ARG 33 HE ARG 33 -13.092 -12.746 9.706 253 1HH1 ARG 33 2HH2 ARG 33 -13.166 -9.630 8.178 254 2HH1 ARG 33 1HH2 ARG 33 -12.979 -8.738 9.681 255 1HH2 ARG 33 2HH1 ARG 33 -12.822 -11.577 11.651 256 2HH2 ARG 33 1HH1 ARG 33 -12.825 -9.853 11.613 257 H GLN 34 H GLN 34 -11.862 -12.236 2.406 258 HA GLN 34 HA GLN 34 -12.485 -14.923 1.896 259 1HB GLN 34 1HB GLN 34 -12.425 -12.413 0.478 260 2HB GLN 34 2HB GLN 34 -11.638 -13.597 -0.553 261 1HG GLN 34 1HG GLN 34 -13.565 -14.994 -0.624 262 2HG GLN 34 2HG GLN 34 -14.308 -14.191 0.769 263 1HE2 GLN 34 1HE2 GLN 34 -14.973 -11.819 0.484 264 2HE2 GLN 34 2HE2 GLN 34 -15.460 -11.408 -1.171 265 H ARG 35 H ARG 35 -9.384 -13.248 1.448 266 HA ARG 35 HA ARG 35 -8.057 -15.829 1.350 267 1HB ARG 35 1HB ARG 35 -8.405 -14.170 -1.072 268 2HB ARG 35 2HB ARG 35 -6.734 -14.549 -0.814 269 1HG ARG 35 1HG ARG 35 -8.969 -16.597 -0.902 270 2HG ARG 35 2HG ARG 35 -7.877 -16.226 -2.222 271 1HD ARG 35 1HD ARG 35 -6.852 -17.231 0.469 272 2HD ARG 35 2HD ARG 35 -7.401 -18.307 -0.791 273 HE ARG 35 HE ARG 35 -5.565 -17.819 -2.103 274 1HH1 ARG 35 2HH2 ARG 35 -5.427 -15.573 0.590 275 2HH1 ARG 35 1HH2 ARG 35 -3.800 -15.123 0.295 276 1HH2 ARG 35 2HH1 ARG 35 -3.480 -17.160 -2.510 277 2HH2 ARG 35 1HH1 ARG 35 -2.714 -16.039 -1.429 278 H TYR 36 H TYR 36 -7.791 -14.734 3.475 279 HA TYR 36 HA TYR 36 -5.514 -12.840 3.566 280 1HB TYR 36 1HB TYR 36 -7.510 -12.465 4.953 281 2HB TYR 36 2HB TYR 36 -7.285 -14.020 5.734 282 HD1 TYR 36 1HD TYR 36 -6.092 -14.079 7.768 283 HD2 TYR 36 2HD TYR 36 -5.452 -10.792 5.048 284 HE1 TYR 36 1HE TYR 36 -4.684 -12.915 9.486 285 HE2 TYR 36 2HE TYR 36 -4.083 -9.630 6.766 286 HH TYR 36 HH TYR 36 -3.577 -9.602 9.052 287 1HN NH2 37 NH1 NHE 37 -6.199 -16.150 5.034 288 2HN NH2 37 NH2 NHE 37 -4.477 -16.472 5.178 Start of MODEL 18 1 1H TYR 1 1H TYR 1 -9.908 -1.071 -15.364 2 2H TYR 1 2H TYR 1 -10.168 0.169 -16.412 3 3H TYR 1 3H TYR 1 -10.925 -1.269 -16.653 4 HA TYR 1 HA TYR 1 -8.915 -2.381 -17.140 5 1HB TYR 1 1HB TYR 1 -9.878 -0.155 -18.750 6 2HB TYR 1 2HB TYR 1 -8.147 -0.352 -18.952 7 HD1 TYR 1 1HD TYR 1 -7.170 -2.606 -19.575 8 HD2 TYR 1 2HD TYR 1 -11.377 -1.660 -19.862 9 HE1 TYR 1 1HE TYR 1 -7.480 -4.483 -21.162 10 HE2 TYR 1 2HE TYR 1 -11.682 -3.567 -21.449 11 HH TYR 1 HH TYR 1 -8.970 -5.680 -22.402 12 HA PRO 2 HA PRO 2 -5.242 0.429 -16.309 13 1HB PRO 2 1HB PRO 2 -5.554 3.030 -15.402 14 2HB PRO 2 2HB PRO 2 -5.438 2.560 -17.118 15 1HG PRO 2 1HG PRO 2 -7.848 3.380 -15.563 16 2HG PRO 2 2HG PRO 2 -7.512 3.531 -17.312 17 1HD PRO 2 1HD PRO 2 -9.075 1.562 -15.995 18 2HD PRO 2 2HD PRO 2 -8.585 1.576 -17.722 19 H ALA 3 H ALA 3 -4.156 1.437 -14.272 20 HA ALA 3 HA ALA 3 -5.496 0.406 -11.825 21 1HB ALA 3 1HB ALA 3 -3.449 -0.865 -12.650 22 2HB ALA 3 2HB ALA 3 -2.504 0.612 -12.352 23 3HB ALA 3 3HB ALA 3 -3.321 -0.208 -11.005 24 H LYS 4 H LYS 4 -4.866 1.534 -9.861 25 HA LYS 4 HA LYS 4 -3.768 4.246 -10.087 26 1HB LYS 4 1HB LYS 4 -6.218 4.396 -10.704 27 2HB LYS 4 2HB LYS 4 -6.609 3.908 -9.071 28 1HG LYS 4 1HG LYS 4 -4.649 6.067 -8.951 29 2HG LYS 4 2HG LYS 4 -5.868 6.494 -10.147 30 1HD LYS 4 1HD LYS 4 -7.585 5.783 -8.226 31 2HD LYS 4 2HD LYS 4 -6.173 5.987 -7.182 32 1HE LYS 4 1HE LYS 4 -6.853 8.173 -7.118 33 2HE LYS 4 2HE LYS 4 -5.962 8.270 -8.650 34 1HZ LYS 4 1HZ LYS 4 -8.512 7.332 -9.228 35 2HZ LYS 4 2HZ LYS 4 -8.713 8.588 -8.176 36 3HZ LYS 4 3HZ LYS 4 -7.895 8.807 -9.605 37 HA PRO 5 HA PRO 5 -2.763 1.997 -6.188 38 1HB PRO 5 1HB PRO 5 -0.082 2.692 -6.051 39 2HB PRO 5 2HB PRO 5 -0.752 1.344 -6.986 40 1HG PRO 5 1HG PRO 5 0.148 4.038 -7.958 41 2HG PRO 5 2HG PRO 5 0.233 2.447 -8.766 42 1HD PRO 5 1HD PRO 5 -1.698 4.444 -9.214 43 2HD PRO 5 2HD PRO 5 -1.839 2.730 -9.707 44 H GLU 6 H GLU 6 -4.343 3.952 -5.809 45 HA GLU 6 HA GLU 6 -5.041 5.770 -4.664 46 1HB GLU 6 1HB GLU 6 -2.942 4.638 -2.886 47 2HB GLU 6 2HB GLU 6 -3.267 6.340 -2.616 48 1HG GLU 6 1HG GLU 6 -5.764 5.686 -2.572 49 2HG GLU 6 2HG GLU 6 -5.204 4.017 -2.427 50 H ALA 7 H ALA 7 -4.283 8.047 -3.729 51 HA ALA 7 HA ALA 7 -1.932 9.140 -5.001 52 1HB ALA 7 1HB ALA 7 -4.509 10.412 -5.972 53 2HB ALA 7 2HB ALA 7 -2.842 10.627 -6.550 54 3HB ALA 7 3HB ALA 7 -3.703 9.120 -6.868 55 HA PRO 8 HA PRO 8 -3.223 11.258 -1.119 56 1HB PRO 8 1HB PRO 8 -0.734 11.356 0.079 57 2HB PRO 8 2HB PRO 8 -1.860 9.980 0.204 58 1HG PRO 8 1HG PRO 8 0.614 10.236 -1.473 59 2HG PRO 8 2HG PRO 8 -0.118 8.780 -0.733 60 1HD PRO 8 1HD PRO 8 -0.359 9.646 -3.423 61 2HD PRO 8 2HD PRO 8 -1.328 8.363 -2.640 62 H GLY 9 H GLY 9 -2.249 13.327 -0.123 63 1HA GLY 9 1HA GLY 9 -0.464 15.118 -1.121 64 2HA GLY 9 2HA GLY 9 -1.774 15.240 -2.310 65 H GLU 10 H GLU 10 -1.195 15.311 1.245 66 HA GLU 10 HA GLU 10 -2.510 17.780 1.609 67 1HB GLU 10 1HB GLU 10 -4.409 15.752 1.401 68 2HB GLU 10 2HB GLU 10 -4.100 15.770 3.130 69 1HG GLU 10 1HG GLU 10 -4.531 18.259 3.128 70 2HG GLU 10 2HG GLU 10 -4.897 18.152 1.396 71 H ASP 11 H ASP 11 -1.674 18.676 3.486 72 HA ASP 11 HA ASP 11 -0.479 16.903 5.531 73 1HB ASP 11 1HB ASP 11 1.058 18.874 5.876 74 2HB ASP 11 2HB ASP 11 1.287 17.920 4.431 75 H ALA 12 H ALA 12 -2.763 16.911 6.319 76 HA ALA 12 HA ALA 12 -2.996 18.998 8.374 77 1HB ALA 12 1HB ALA 12 -4.434 19.381 6.085 78 2HB ALA 12 2HB ALA 12 -5.569 18.360 6.977 79 3HB ALA 12 3HB ALA 12 -4.983 19.887 7.683 80 H SER 13 H SER 13 -5.117 18.402 9.710 81 HA SER 13 HA SER 13 -4.513 15.937 11.018 82 1HB SER 13 1HB SER 13 -5.858 18.223 11.717 83 2HB SER 13 2HB SER 13 -7.215 17.108 11.471 84 HG SER 13 HG SER 13 -6.189 17.142 13.626 85 HA PRO 14 HA PRO 14 -6.997 13.167 8.599 86 1HB PRO 14 1HB PRO 14 -7.442 11.074 10.336 87 2HB PRO 14 2HB PRO 14 -5.868 11.473 9.603 88 1HG PRO 14 1HG PRO 14 -6.816 12.023 12.382 89 2HG PRO 14 2HG PRO 14 -5.180 11.601 11.795 90 1HD PRO 14 1HD PRO 14 -6.130 14.177 12.399 91 2HD PRO 14 2HD PRO 14 -4.661 13.805 11.441 92 H GLU 15 H GLU 15 -8.551 15.109 8.834 93 HA GLU 15 HA GLU 15 -11.157 14.244 10.009 94 1HB GLU 15 1HB GLU 15 -11.762 16.586 10.077 95 2HB GLU 15 2HB GLU 15 -10.335 16.235 11.032 96 1HG GLU 15 1HG GLU 15 -8.909 17.454 9.664 97 2HG GLU 15 2HG GLU 15 -9.931 17.294 8.235 98 H GLU 16 H GLU 16 -9.850 13.878 7.226 99 HA GLU 16 HA GLU 16 -12.282 13.704 5.687 100 1HB GLU 16 1HB GLU 16 -10.807 16.227 5.457 101 2HB GLU 16 2HB GLU 16 -10.816 15.363 3.917 102 1HG GLU 16 1HG GLU 16 -13.279 15.143 4.040 103 2HG GLU 16 2HG GLU 16 -13.303 16.042 5.542 104 H LEU 17 H LEU 17 -8.649 14.037 5.208 105 HA LEU 17 HA LEU 17 -8.488 12.250 3.069 106 1HB LEU 17 1HB LEU 17 -6.609 13.484 3.249 107 2HB LEU 17 2HB LEU 17 -6.679 13.566 5.005 108 HG LEU 17 HG LEU 17 -5.677 11.492 5.295 109 1HD1 LEU 17 1HD1 LEU 17 -6.279 10.957 2.433 110 2HD1 LEU 17 2HD1 LEU 17 -4.666 10.430 2.943 111 3HD1 LEU 17 3HD1 LEU 17 -6.074 9.823 3.781 112 1HD2 LEU 17 1HD2 LEU 17 -3.849 12.529 3.176 113 2HD2 LEU 17 2HD2 LEU 17 -4.325 13.628 4.483 114 3HD2 LEU 17 3HD2 LEU 17 -3.537 12.085 4.864 115 H SER 18 H SER 18 -7.650 11.469 6.474 116 HA SER 18 HA SER 18 -7.474 8.683 5.965 117 1HB SER 18 1HB SER 18 -6.771 10.202 8.050 118 2HB SER 18 2HB SER 18 -8.282 9.543 8.715 119 HG SER 18 HG SER 18 -7.411 7.435 8.102 120 H ARG 19 H ARG 19 -10.250 10.635 6.312 121 HA ARG 19 HA ARG 19 -12.213 8.750 7.227 122 1HB ARG 19 1HB ARG 19 -12.130 11.458 6.702 123 2HB ARG 19 2HB ARG 19 -12.962 10.896 5.261 124 1HG ARG 19 1HG ARG 19 -14.053 9.767 7.776 125 2HG ARG 19 2HG ARG 19 -14.060 11.534 7.724 126 1HD ARG 19 1HD ARG 19 -15.245 11.483 5.554 127 2HD ARG 19 2HD ARG 19 -15.261 9.704 5.621 128 HE ARG 19 HE ARG 19 -16.399 11.069 7.976 129 1HH1 ARG 19 2HH2 ARG 19 -17.237 9.854 4.822 130 2HH1 ARG 19 1HH2 ARG 19 -18.927 9.662 5.211 131 1HH2 ARG 19 2HH1 ARG 19 -18.465 10.850 8.488 132 2HH2 ARG 19 1HH1 ARG 19 -19.613 10.160 7.353 133 H TYR 20 H TYR 20 -10.704 9.401 4.085 134 HA TYR 20 HA TYR 20 -12.450 7.659 2.552 135 1HB TYR 20 1HB TYR 20 -9.600 8.454 1.872 136 2HB TYR 20 2HB TYR 20 -10.890 8.005 0.772 137 HD1 TYR 20 1HD TYR 20 -8.986 10.600 1.132 138 HD2 TYR 20 2HD TYR 20 -13.142 9.742 1.882 139 HE1 TYR 20 1HE TYR 20 -9.534 13.040 0.949 140 HE2 TYR 20 2HE TYR 20 -13.664 12.169 1.738 141 HH TYR 20 HH TYR 20 -11.726 14.586 2.039 142 H TYR 21 H TYR 21 -9.185 7.355 3.977 143 HA TYR 21 HA TYR 21 -8.700 4.663 3.237 144 1HB TYR 21 1HB TYR 21 -7.227 6.573 4.441 145 2HB TYR 21 2HB TYR 21 -7.655 5.670 5.874 146 HD1 TYR 21 1HD TYR 21 -5.120 6.084 3.597 147 HD2 TYR 21 2HD TYR 21 -7.434 2.863 5.324 148 HE1 TYR 21 1HE TYR 21 -3.268 4.514 3.163 149 HE2 TYR 21 2HE TYR 21 -5.578 1.294 4.857 150 HH TYR 21 HH TYR 21 -2.429 2.376 3.679 151 H ALA 22 H ALA 22 -10.139 5.953 6.281 152 HA ALA 22 HA ALA 22 -10.584 3.431 7.495 153 1HB ALA 22 1HB ALA 22 -10.787 5.916 8.420 154 2HB ALA 22 2HB ALA 22 -12.491 5.733 7.961 155 3HB ALA 22 3HB ALA 22 -11.757 4.616 9.127 156 H SER 23 H SER 23 -12.649 5.238 5.223 157 HA SER 23 HA SER 23 -14.849 3.371 5.386 158 1HB SER 23 1HB SER 23 -14.761 5.863 4.488 159 2HB SER 23 2HB SER 23 -14.375 5.087 2.944 160 HG SER 23 HG SER 23 -16.534 4.234 4.575 161 H LEU 24 H LEU 24 -12.233 3.863 2.943 162 HA LEU 24 HA LEU 24 -12.938 1.603 1.364 163 1HB LEU 24 1HB LEU 24 -11.522 3.655 0.825 164 2HB LEU 24 2HB LEU 24 -10.161 2.847 1.589 165 HG LEU 24 HG LEU 24 -11.745 1.346 -0.495 166 1HD1 LEU 24 1HD1 LEU 24 -9.792 2.615 -2.056 167 2HD1 LEU 24 2HD1 LEU 24 -11.535 2.901 -2.069 168 3HD1 LEU 24 3HD1 LEU 24 -10.478 3.920 -1.081 169 1HD2 LEU 24 1HD2 LEU 24 -8.758 1.375 -0.538 170 2HD2 LEU 24 2HD2 LEU 24 -9.512 0.638 0.873 171 3HD2 LEU 24 3HD2 LEU 24 -9.916 0.043 -0.740 172 H ARG 25 H ARG 25 -10.907 1.905 4.232 173 HA ARG 25 HA ARG 25 -9.824 -0.683 4.431 174 1HB ARG 25 1HB ARG 25 -9.070 0.973 5.906 175 2HB ARG 25 2HB ARG 25 -10.673 1.286 6.528 176 1HG ARG 25 1HG ARG 25 -9.357 -1.412 6.906 177 2HG ARG 25 2HG ARG 25 -8.967 -0.064 7.957 178 1HD ARG 25 1HD ARG 25 -11.879 -0.395 7.651 179 2HD ARG 25 2HD ARG 25 -11.095 -1.861 8.262 180 HE ARG 25 HE ARG 25 -10.046 0.226 9.783 181 1HH1 ARG 25 2HH2 ARG 25 -13.230 -1.031 9.237 182 2HH1 ARG 25 1HH2 ARG 25 -13.854 -0.536 10.790 183 1HH2 ARG 25 2HH1 ARG 25 -10.825 0.821 11.829 184 2HH2 ARG 25 1HH1 ARG 25 -12.474 0.486 12.243 185 H HIS 26 H HIS 26 -13.203 0.255 4.746 186 HA HIS 26 HA HIS 26 -14.011 -2.099 6.206 187 1HB HIS 26 1HB HIS 26 -15.278 0.103 5.923 188 2HB HIS 26 2HB HIS 26 -15.719 -0.442 4.311 189 HD1 HIS 26 1HD HIS 26 -17.229 -2.814 4.218 190 HE1 HIS 26 1HE HIS 26 -18.645 -2.498 8.201 191 H TYR 27 H TYR 27 -14.539 -1.270 2.756 192 HA TYR 27 HA TYR 27 -15.251 -3.863 1.863 193 1HB TYR 27 1HB TYR 27 -15.487 -1.731 0.587 194 2HB TYR 27 2HB TYR 27 -13.763 -1.717 0.311 195 HD1 TYR 27 1HD TYR 27 -12.790 -3.007 -1.469 196 HD2 TYR 27 2HD TYR 27 -16.901 -3.664 -0.352 197 HE1 TYR 27 1HE TYR 27 -13.130 -4.428 -3.496 198 HE2 TYR 27 2HE TYR 27 -17.233 -5.080 -2.354 199 HH TYR 27 HH TYR 27 -16.255 -5.941 -4.263 200 H LEU 28 H LEU 28 -11.982 -2.327 1.913 201 HA LEU 28 HA LEU 28 -10.648 -4.634 0.951 202 1HB LEU 28 1HB LEU 28 -8.989 -3.222 0.778 203 2HB LEU 28 2HB LEU 28 -9.950 -2.031 1.593 204 HG LEU 28 HG LEU 28 -9.095 -3.246 3.763 205 1HD1 LEU 28 1HD1 LEU 28 -7.799 -4.904 2.106 206 2HD1 LEU 28 2HD1 LEU 28 -6.591 -3.625 2.072 207 3HD1 LEU 28 3HD1 LEU 28 -7.036 -4.380 3.616 208 1HD2 LEU 28 1HD2 LEU 28 -6.953 -1.515 2.531 209 2HD2 LEU 28 2HD2 LEU 28 -8.551 -0.825 2.774 210 3HD2 LEU 28 3HD2 LEU 28 -7.668 -1.500 4.152 211 H ASN 29 H ASN 29 -11.944 -4.126 4.124 212 HA ASN 29 HA ASN 29 -10.434 -6.150 5.520 213 1HB ASN 29 1HB ASN 29 -12.181 -4.157 6.311 214 2HB ASN 29 2HB ASN 29 -13.163 -5.552 6.454 215 1HD2 ASN 29 1HD2 ASN 29 -12.994 -6.558 8.483 216 2HD2 ASN 29 2HD2 ASN 29 -11.523 -6.388 9.473 217 H LEU 30 H LEU 30 -13.744 -6.056 4.143 218 HA LEU 30 HA LEU 30 -14.128 -8.877 4.564 219 1HB LEU 30 1HB LEU 30 -16.269 -8.662 3.449 220 2HB LEU 30 2HB LEU 30 -16.035 -7.570 4.793 221 HG LEU 30 HG LEU 30 -15.229 -6.143 2.445 222 1HD1 LEU 30 1HD1 LEU 30 -17.848 -7.607 2.049 223 2HD1 LEU 30 2HD1 LEU 30 -17.394 -6.128 1.178 224 3HD1 LEU 30 3HD1 LEU 30 -16.422 -7.587 0.984 225 1HD2 LEU 30 1HD2 LEU 30 -17.647 -5.944 4.262 226 2HD2 LEU 30 2HD2 LEU 30 -16.120 -5.066 4.381 227 3HD2 LEU 30 3HD2 LEU 30 -17.221 -4.738 3.030 228 H VAL 31 H VAL 31 -12.585 -7.132 2.142 229 HA VAL 31 HA VAL 31 -12.611 -9.270 0.171 230 HB VAL 31 HB VAL 31 -11.209 -6.654 0.338 231 1HG1 VAL 31 1HG1 VAL 31 -10.927 -8.793 -1.758 232 2HG1 VAL 31 2HG1 VAL 31 -10.859 -7.082 -2.228 233 3HG1 VAL 31 3HG1 VAL 31 -9.695 -7.714 -1.059 234 1HG2 VAL 31 1HG2 VAL 31 -13.216 -7.326 -1.807 235 2HG2 VAL 31 2HG2 VAL 31 -13.821 -6.966 -0.183 236 3HG2 VAL 31 3HG2 VAL 31 -12.813 -5.790 -1.009 237 H THR 32 H THR 32 -10.345 -8.065 2.659 238 HA THR 32 HA THR 32 -8.228 -9.826 1.983 239 HB THR 32 HB THR 32 -7.595 -9.499 4.425 240 HG1 THR 32 1HG THR 32 -9.955 -8.498 4.818 241 1HG2 THR 32 1HG2 THR 32 -6.345 -8.222 2.955 242 2HG2 THR 32 2HG2 THR 32 -7.762 -7.386 2.293 243 3HG2 THR 32 3HG2 THR 32 -7.143 -6.938 3.893 244 H ARG 33 H ARG 33 -10.892 -10.308 4.227 245 HA ARG 33 HA ARG 33 -10.128 -12.860 5.258 246 1HB ARG 33 1HB ARG 33 -12.460 -13.295 5.735 247 2HB ARG 33 2HB ARG 33 -12.070 -11.624 6.156 248 1HG ARG 33 1HG ARG 33 -13.308 -10.738 4.420 249 2HG ARG 33 2HG ARG 33 -13.205 -12.129 3.392 250 1HD ARG 33 1HD ARG 33 -15.263 -12.607 3.900 251 2HD ARG 33 2HD ARG 33 -14.675 -13.206 5.444 252 HE ARG 33 HE ARG 33 -16.179 -10.762 4.885 253 1HH1 ARG 33 2HH2 ARG 33 -14.120 -12.270 7.265 254 2HH1 ARG 33 1HH2 ARG 33 -14.675 -11.271 8.573 255 1HH2 ARG 33 2HH1 ARG 33 -16.955 -9.521 6.591 256 2HH2 ARG 33 1HH1 ARG 33 -16.302 -9.731 8.162 257 H GLN 34 H GLN 34 -11.284 -12.095 2.070 258 HA GLN 34 HA GLN 34 -12.096 -14.770 1.347 259 1HB GLN 34 1HB GLN 34 -12.593 -12.279 0.313 260 2HB GLN 34 2HB GLN 34 -11.274 -12.779 -0.739 261 1HG GLN 34 1HG GLN 34 -12.753 -15.050 -0.858 262 2HG GLN 34 2HG GLN 34 -14.042 -13.930 -0.389 263 1HE2 GLN 34 1HE2 GLN 34 -15.169 -13.167 -2.243 264 2HE2 GLN 34 2HE2 GLN 34 -14.314 -13.004 -3.788 265 H ARG 35 H ARG 35 -9.072 -13.190 1.666 266 HA ARG 35 HA ARG 35 -7.539 -15.381 0.436 267 1HB ARG 35 1HB ARG 35 -6.123 -13.673 -0.718 268 2HB ARG 35 2HB ARG 35 -7.723 -13.945 -1.411 269 1HG ARG 35 1HG ARG 35 -8.551 -11.875 -0.308 270 2HG ARG 35 2HG ARG 35 -6.935 -11.544 0.319 271 1HD ARG 35 1HD ARG 35 -7.476 -11.928 -2.660 272 2HD ARG 35 2HD ARG 35 -7.781 -10.395 -1.862 273 HE ARG 35 HE ARG 35 -5.551 -9.962 -1.665 274 1HH1 ARG 35 2HH2 ARG 35 -5.837 -13.241 -2.835 275 2HH1 ARG 35 1HH2 ARG 35 -4.153 -13.363 -3.264 276 1HH2 ARG 35 2HH1 ARG 35 -3.379 -10.188 -2.160 277 2HH2 ARG 35 1HH1 ARG 35 -2.852 -11.573 -3.098 278 H TYR 36 H TYR 36 -7.680 -15.462 2.915 279 HA TYR 36 HA TYR 36 -5.315 -14.068 4.101 280 1HB TYR 36 1HB TYR 36 -7.605 -13.453 4.969 281 2HB TYR 36 2HB TYR 36 -7.758 -15.090 5.572 282 HD1 TYR 36 1HD TYR 36 -6.441 -15.818 7.531 283 HD2 TYR 36 2HD TYR 36 -6.013 -11.844 5.913 284 HE1 TYR 36 1HE TYR 36 -5.241 -15.108 9.593 285 HE2 TYR 36 2HE TYR 36 -4.863 -11.119 8.003 286 HH TYR 36 HH TYR 36 -4.877 -11.938 10.487 287 1HN NH2 37 NH1 NHE 37 -4.121 -15.928 2.956 288 2HN NH2 37 NH2 NHE 37 -4.053 -17.425 3.892 Start of MODEL 19 1 1H TYR 1 1H TYR 1 -16.934 5.619 -23.782 2 2H TYR 1 2H TYR 1 -17.328 4.494 -22.651 3 3H TYR 1 3H TYR 1 -17.460 4.119 -24.244 4 HA TYR 1 HA TYR 1 -19.188 5.741 -24.547 5 1HB TYR 1 1HB TYR 1 -19.456 3.313 -22.986 6 2HB TYR 1 2HB TYR 1 -20.610 4.511 -22.419 7 HD1 TYR 1 1HD TYR 1 -19.504 2.622 -25.446 8 HD2 TYR 1 2HD TYR 1 -22.528 5.153 -23.662 9 HE1 TYR 1 1HE TYR 1 -21.067 2.118 -27.329 10 HE2 TYR 1 2HE TYR 1 -24.068 4.625 -25.540 11 HH TYR 1 HH TYR 1 -23.411 3.754 -28.305 12 HA PRO 2 HA PRO 2 -19.935 8.022 -20.513 13 1HB PRO 2 1HB PRO 2 -18.629 7.425 -18.170 14 2HB PRO 2 2HB PRO 2 -20.151 6.638 -18.689 15 1HG PRO 2 1HG PRO 2 -17.357 5.557 -18.759 16 2HG PRO 2 2HG PRO 2 -18.901 4.694 -18.526 17 1HD PRO 2 1HD PRO 2 -17.406 4.940 -20.914 18 2HD PRO 2 2HD PRO 2 -19.073 4.302 -20.763 19 H ALA 3 H ALA 3 -18.704 9.688 -19.162 20 HA ALA 3 HA ALA 3 -15.929 10.132 -19.551 21 1HB ALA 3 1HB ALA 3 -17.632 10.959 -21.754 22 2HB ALA 3 2HB ALA 3 -17.066 12.414 -20.926 23 3HB ALA 3 3HB ALA 3 -15.903 11.225 -21.534 24 H LYS 4 H LYS 4 -15.583 12.593 -18.943 25 HA LYS 4 HA LYS 4 -15.744 14.286 -17.427 26 1HB LYS 4 1HB LYS 4 -18.357 13.997 -18.320 27 2HB LYS 4 2HB LYS 4 -18.540 13.991 -16.573 28 1HG LYS 4 1HG LYS 4 -17.268 16.102 -16.423 29 2HG LYS 4 2HG LYS 4 -17.002 16.090 -18.174 30 1HD LYS 4 1HD LYS 4 -19.770 16.154 -16.875 31 2HD LYS 4 2HD LYS 4 -18.873 17.585 -17.357 32 1HE LYS 4 1HE LYS 4 -19.777 17.444 -19.374 33 2HE LYS 4 2HE LYS 4 -18.747 16.047 -19.670 34 1HZ LYS 4 1HZ LYS 4 -20.542 14.698 -19.595 35 2HZ LYS 4 2HZ LYS 4 -21.131 15.383 -18.229 36 3HZ LYS 4 3HZ LYS 4 -21.472 16.059 -19.686 37 HA PRO 5 HA PRO 5 -15.113 11.277 -14.029 38 1HB PRO 5 1HB PRO 5 -12.561 12.094 -13.351 39 2HB PRO 5 2HB PRO 5 -12.944 10.881 -14.600 40 1HG PRO 5 1HG PRO 5 -12.123 13.739 -14.943 41 2HG PRO 5 2HG PRO 5 -11.816 12.333 -16.005 42 1HD PRO 5 1HD PRO 5 -13.801 14.311 -16.333 43 2HD PRO 5 2HD PRO 5 -13.732 12.746 -17.197 44 H GLU 6 H GLU 6 -14.254 11.824 -11.700 45 HA GLU 6 HA GLU 6 -15.538 14.367 -10.838 46 1HB GLU 6 1HB GLU 6 -15.504 11.604 -9.784 47 2HB GLU 6 2HB GLU 6 -15.078 12.798 -8.557 48 1HG GLU 6 1HG GLU 6 -17.089 14.034 -8.860 49 2HG GLU 6 2HG GLU 6 -17.488 13.210 -10.370 50 H ALA 7 H ALA 7 -14.589 15.606 -9.214 51 HA ALA 7 HA ALA 7 -11.770 15.173 -8.512 52 1HB ALA 7 1HB ALA 7 -11.808 16.431 -10.692 53 2HB ALA 7 2HB ALA 7 -12.666 17.747 -9.871 54 3HB ALA 7 3HB ALA 7 -11.029 17.293 -9.354 55 HA PRO 8 HA PRO 8 -14.468 16.857 -5.141 56 1HB PRO 8 1HB PRO 8 -13.762 15.075 -3.139 57 2HB PRO 8 2HB PRO 8 -15.026 14.818 -4.347 58 1HG PRO 8 1HG PRO 8 -12.268 13.677 -4.275 59 2HG PRO 8 2HG PRO 8 -13.775 12.949 -4.879 60 1HD PRO 8 1HD PRO 8 -11.775 14.152 -6.447 61 2HD PRO 8 2HD PRO 8 -13.442 13.809 -6.976 62 H GLY 9 H GLY 9 -12.325 18.240 -5.976 63 1HA GLY 9 1HA GLY 9 -10.515 19.550 -5.449 64 2HA GLY 9 2HA GLY 9 -11.299 19.750 -3.870 65 H GLU 10 H GLU 10 -9.474 19.714 -2.574 66 HA GLU 10 HA GLU 10 -8.560 17.143 -1.861 67 1HB GLU 10 1HB GLU 10 -6.990 18.088 -3.893 68 2HB GLU 10 2HB GLU 10 -6.134 18.797 -2.551 69 1HG GLU 10 1HG GLU 10 -6.915 15.862 -2.414 70 2HG GLU 10 2HG GLU 10 -5.661 16.329 -3.545 71 H ASP 11 H ASP 11 -8.651 17.268 0.279 72 HA ASP 11 HA ASP 11 -7.806 19.757 1.692 73 1HB ASP 11 1HB ASP 11 -10.161 17.949 2.089 74 2HB ASP 11 2HB ASP 11 -9.322 18.508 3.537 75 H ALA 12 H ALA 12 -5.682 19.215 1.847 76 HA ALA 12 HA ALA 12 -4.700 16.795 3.099 77 1HB ALA 12 1HB ALA 12 -2.608 18.444 3.311 78 2HB ALA 12 2HB ALA 12 -3.110 17.744 1.766 79 3HB ALA 12 3HB ALA 12 -3.555 19.414 2.165 80 H SER 13 H SER 13 -6.645 17.222 4.711 81 HA SER 13 HA SER 13 -5.453 18.231 7.239 82 1HB SER 13 1HB SER 13 -7.239 19.762 5.912 83 2HB SER 13 2HB SER 13 -8.371 18.718 6.779 84 HG SER 13 HG SER 13 -6.344 20.406 7.820 85 HA PRO 14 HA PRO 14 -7.097 14.318 8.649 86 1HB PRO 14 1HB PRO 14 -7.071 14.701 11.398 87 2HB PRO 14 2HB PRO 14 -5.635 14.340 10.401 88 1HG PRO 14 1HG PRO 14 -6.497 16.953 11.579 89 2HG PRO 14 2HG PRO 14 -4.853 16.349 11.233 90 1HD PRO 14 1HD PRO 14 -6.371 18.145 9.662 91 2HD PRO 14 2HD PRO 14 -4.882 17.300 9.149 92 H GLU 15 H GLU 15 -8.821 13.550 10.378 93 HA GLU 15 HA GLU 15 -10.997 13.328 10.898 94 1HB GLU 15 1HB GLU 15 -11.203 16.349 11.005 95 2HB GLU 15 2HB GLU 15 -12.198 15.147 11.819 96 1HG GLU 15 1HG GLU 15 -9.798 14.350 12.761 97 2HG GLU 15 2HG GLU 15 -9.391 16.031 12.441 98 H GLU 16 H GLU 16 -10.202 13.794 8.029 99 HA GLU 16 HA GLU 16 -12.838 13.480 6.812 100 1HB GLU 16 1HB GLU 16 -11.515 16.102 6.836 101 2HB GLU 16 2HB GLU 16 -11.757 15.533 5.186 102 1HG GLU 16 1HG GLU 16 -14.067 15.385 5.386 103 2HG GLU 16 2HG GLU 16 -14.063 15.315 7.137 104 H LEU 17 H LEU 17 -9.317 14.170 5.914 105 HA LEU 17 HA LEU 17 -9.409 12.601 3.582 106 1HB LEU 17 1HB LEU 17 -7.630 13.992 3.591 107 2HB LEU 17 2HB LEU 17 -7.401 13.883 5.325 108 HG LEU 17 HG LEU 17 -6.205 11.915 5.243 109 1HD1 LEU 17 1HD1 LEU 17 -6.784 10.392 3.599 110 2HD1 LEU 17 2HD1 LEU 17 -7.137 11.661 2.407 111 3HD1 LEU 17 3HD1 LEU 17 -5.472 11.154 2.716 112 1HD2 LEU 17 1HD2 LEU 17 -5.172 14.213 4.568 113 2HD2 LEU 17 2HD2 LEU 17 -4.216 12.730 4.422 114 3HD2 LEU 17 3HD2 LEU 17 -4.965 13.459 2.980 115 H SER 18 H SER 18 -8.077 11.634 6.776 116 HA SER 18 HA SER 18 -7.650 8.898 6.059 117 1HB SER 18 1HB SER 18 -7.932 10.345 8.692 118 2HB SER 18 2HB SER 18 -7.913 8.572 8.664 119 HG SER 18 HG SER 18 -5.942 10.128 7.349 120 H ARG 19 H ARG 19 -10.606 10.507 6.723 121 HA ARG 19 HA ARG 19 -12.254 8.310 7.545 122 1HB ARG 19 1HB ARG 19 -12.565 11.018 7.266 123 2HB ARG 19 2HB ARG 19 -13.357 10.494 5.794 124 1HG ARG 19 1HG ARG 19 -14.224 9.011 8.228 125 2HG ARG 19 2HG ARG 19 -14.402 10.756 8.351 126 1HD ARG 19 1HD ARG 19 -15.500 10.495 5.925 127 2HD ARG 19 2HD ARG 19 -15.772 8.835 6.497 128 HE ARG 19 HE ARG 19 -16.527 10.997 8.350 129 1HH1 ARG 19 2HH2 ARG 19 -17.792 8.925 5.842 130 2HH1 ARG 19 1HH2 ARG 19 -19.459 9.245 6.256 131 1HH2 ARG 19 2HH1 ARG 19 -18.630 11.334 8.908 132 2HH2 ARG 19 1HH1 ARG 19 -19.915 10.540 8.038 133 H TYR 20 H TYR 20 -11.115 9.483 4.366 134 HA TYR 20 HA TYR 20 -12.700 7.672 2.766 135 1HB TYR 20 1HB TYR 20 -9.993 8.835 2.035 136 2HB TYR 20 2HB TYR 20 -11.286 8.346 0.952 137 HD1 TYR 20 1HD TYR 20 -9.638 11.071 1.412 138 HD2 TYR 20 2HD TYR 20 -13.637 9.747 2.337 139 HE1 TYR 20 1HE TYR 20 -10.430 13.436 1.435 140 HE2 TYR 20 2HE TYR 20 -14.399 12.098 2.397 141 HH TYR 20 HH TYR 20 -13.804 14.303 2.165 142 H TYR 21 H TYR 21 -9.379 7.572 4.057 143 HA TYR 21 HA TYR 21 -8.609 5.067 2.945 144 1HB TYR 21 1HB TYR 21 -7.271 6.980 4.212 145 2HB TYR 21 2HB TYR 21 -7.584 6.016 5.631 146 HD1 TYR 21 1HD TYR 21 -6.409 3.885 5.987 147 HD2 TYR 21 2HD TYR 21 -5.949 6.085 2.307 148 HE1 TYR 21 1HE TYR 21 -4.385 2.530 5.418 149 HE2 TYR 21 2HE TYR 21 -3.954 4.723 1.733 150 HH TYR 21 HH TYR 21 -2.406 3.223 2.565 151 H ALA 22 H ALA 22 -9.946 5.841 6.186 152 HA ALA 22 HA ALA 22 -10.190 3.157 7.107 153 1HB ALA 22 1HB ALA 22 -11.663 4.083 8.797 154 2HB ALA 22 2HB ALA 22 -10.315 5.206 8.520 155 3HB ALA 22 3HB ALA 22 -11.919 5.554 7.829 156 H SER 23 H SER 23 -12.550 5.169 5.247 157 HA SER 23 HA SER 23 -14.589 3.173 5.189 158 1HB SER 23 1HB SER 23 -14.337 5.781 4.192 159 2HB SER 23 2HB SER 23 -14.460 4.805 2.735 160 HG SER 23 HG SER 23 -16.323 3.798 3.861 161 H LEU 24 H LEU 24 -11.964 3.866 2.818 162 HA LEU 24 HA LEU 24 -12.679 1.731 1.058 163 1HB LEU 24 1HB LEU 24 -11.252 3.867 0.720 164 2HB LEU 24 2HB LEU 24 -9.898 2.920 1.307 165 HG LEU 24 HG LEU 24 -11.527 1.615 -0.853 166 1HD1 LEU 24 1HD1 LEU 24 -9.988 4.173 -1.421 167 2HD1 LEU 24 2HD1 LEU 24 -10.612 3.044 -2.649 168 3HD1 LEU 24 3HD1 LEU 24 -11.738 3.907 -1.603 169 1HD2 LEU 24 1HD2 LEU 24 -9.212 1.319 -1.855 170 2HD2 LEU 24 2HD2 LEU 24 -8.554 2.083 -0.397 171 3HD2 LEU 24 3HD2 LEU 24 -9.467 0.557 -0.275 172 H ARG 25 H ARG 25 -10.531 1.892 3.845 173 HA ARG 25 HA ARG 25 -9.500 -0.749 3.820 174 1HB ARG 25 1HB ARG 25 -8.544 0.839 5.278 175 2HB ARG 25 2HB ARG 25 -10.081 1.121 6.093 176 1HG ARG 25 1HG ARG 25 -10.034 -0.890 7.266 177 2HG ARG 25 2HG ARG 25 -8.935 -1.665 6.128 178 1HD ARG 25 1HD ARG 25 -8.066 0.640 7.913 179 2HD ARG 25 2HD ARG 25 -7.973 -1.045 8.422 180 HE ARG 25 HE ARG 25 -6.216 0.314 6.560 181 1HH1 ARG 25 2HH2 ARG 25 -7.403 -2.875 7.393 182 2HH1 ARG 25 1HH2 ARG 25 -6.152 -3.701 6.520 183 1HH2 ARG 25 2HH1 ARG 25 -4.583 -0.782 5.473 184 2HH2 ARG 25 1HH1 ARG 25 -4.589 -2.513 5.431 185 H HIS 26 H HIS 26 -12.757 0.332 4.684 186 HA HIS 26 HA HIS 26 -13.512 -2.027 6.089 187 1HB HIS 26 1HB HIS 26 -14.778 0.177 5.904 188 2HB HIS 26 2HB HIS 26 -15.356 -0.362 4.334 189 HD1 HIS 26 1HD HIS 26 -16.898 -2.705 4.328 190 HE1 HIS 26 1HE HIS 26 -17.973 -2.459 8.435 191 H TYR 27 H TYR 27 -14.213 -1.210 2.686 192 HA TYR 27 HA TYR 27 -15.077 -3.784 1.844 193 1HB TYR 27 1HB TYR 27 -15.280 -1.617 0.577 194 2HB TYR 27 2HB TYR 27 -13.577 -1.705 0.195 195 HD1 TYR 27 1HD TYR 27 -12.754 -3.153 -1.574 196 HD2 TYR 27 2HD TYR 27 -16.883 -3.334 -0.343 197 HE1 TYR 27 1HE TYR 27 -13.269 -4.563 -3.545 198 HE2 TYR 27 2HE TYR 27 -17.396 -4.762 -2.335 199 HH TYR 27 HH TYR 27 -14.860 -5.888 -4.557 200 H LEU 28 H LEU 28 -11.760 -2.379 1.733 201 HA LEU 28 HA LEU 28 -10.552 -4.756 0.747 202 1HB LEU 28 1HB LEU 28 -8.923 -3.327 0.426 203 2HB LEU 28 2HB LEU 28 -9.770 -2.135 1.363 204 HG LEU 28 HG LEU 28 -8.757 -3.373 3.406 205 1HD1 LEU 28 1HD1 LEU 28 -7.695 -5.095 1.640 206 2HD1 LEU 28 2HD1 LEU 28 -6.417 -3.902 1.537 207 3HD1 LEU 28 3HD1 LEU 28 -6.805 -4.642 3.106 208 1HD2 LEU 28 1HD2 LEU 28 -8.117 -1.002 2.240 209 2HD2 LEU 28 2HD2 LEU 28 -7.305 -1.657 3.673 210 3HD2 LEU 28 3HD2 LEU 28 -6.575 -1.814 2.068 211 H ASN 29 H ASN 29 -11.768 -4.175 3.917 212 HA ASN 29 HA ASN 29 -10.195 -6.200 5.275 213 1HB ASN 29 1HB ASN 29 -11.785 -4.101 6.102 214 2HB ASN 29 2HB ASN 29 -12.818 -5.455 6.375 215 1HD2 ASN 29 1HD2 ASN 29 -12.027 -3.909 8.480 216 2HD2 ASN 29 2HD2 ASN 29 -10.848 -4.852 9.415 217 H LEU 30 H LEU 30 -13.611 -6.068 4.159 218 HA LEU 30 HA LEU 30 -13.976 -8.886 4.674 219 1HB LEU 30 1HB LEU 30 -16.179 -8.630 3.627 220 2HB LEU 30 2HB LEU 30 -15.848 -7.508 4.924 221 HG LEU 30 HG LEU 30 -15.070 -6.143 2.562 222 1HD1 LEU 30 1HD1 LEU 30 -16.821 -6.220 1.039 223 2HD1 LEU 30 2HD1 LEU 30 -16.482 -7.923 1.375 224 3HD1 LEU 30 3HD1 LEU 30 -17.880 -7.127 2.141 225 1HD2 LEU 30 1HD2 LEU 30 -17.137 -4.751 3.096 226 2HD2 LEU 30 2HD2 LEU 30 -17.451 -5.898 4.416 227 3HD2 LEU 30 3HD2 LEU 30 -15.958 -4.957 4.402 228 H VAL 31 H VAL 31 -12.649 -7.155 2.078 229 HA VAL 31 HA VAL 31 -12.672 -9.359 0.184 230 HB VAL 31 HB VAL 31 -11.354 -6.695 0.203 231 1HG1 VAL 31 1HG1 VAL 31 -11.201 -8.820 -1.947 232 2HG1 VAL 31 2HG1 VAL 31 -10.979 -7.094 -2.297 233 3HG1 VAL 31 3HG1 VAL 31 -9.865 -7.912 -1.192 234 1HG2 VAL 31 1HG2 VAL 31 -13.915 -6.967 -0.157 235 2HG2 VAL 31 2HG2 VAL 31 -12.982 -6.008 -1.293 236 3HG2 VAL 31 3HG2 VAL 31 -13.482 -7.660 -1.728 237 H THR 32 H THR 32 -10.379 -8.214 2.666 238 HA THR 32 HA THR 32 -8.330 -10.055 1.721 239 HB THR 32 HB THR 32 -7.323 -9.572 3.974 240 HG1 THR 32 1HG THR 32 -8.547 -7.255 4.307 241 1HG2 THR 32 1HG2 THR 32 -7.757 -7.400 1.912 242 2HG2 THR 32 2HG2 THR 32 -6.640 -7.196 3.291 243 3HG2 THR 32 3HG2 THR 32 -6.374 -8.480 2.097 244 H ARG 33 H ARG 33 -10.661 -10.016 4.364 245 HA ARG 33 HA ARG 33 -10.047 -12.475 5.580 246 1HB ARG 33 1HB ARG 33 -12.471 -10.837 5.344 247 2HB ARG 33 2HB ARG 33 -12.844 -12.546 5.544 248 1HG ARG 33 1HG ARG 33 -11.860 -12.707 7.645 249 2HG ARG 33 2HG ARG 33 -10.732 -11.395 7.346 250 1HD ARG 33 1HD ARG 33 -12.010 -10.156 8.641 251 2HD ARG 33 2HD ARG 33 -13.066 -9.974 7.257 252 HE ARG 33 HE ARG 33 -13.554 -11.434 9.725 253 1HH1 ARG 33 2HH2 ARG 33 -14.563 -11.460 6.378 254 2HH1 ARG 33 1HH2 ARG 33 -16.089 -12.221 6.730 255 1HH2 ARG 33 2HH1 ARG 33 -15.519 -12.437 10.137 256 2HH2 ARG 33 1HH1 ARG 33 -16.580 -12.801 8.815 257 H GLN 34 H GLN 34 -11.956 -12.192 2.609 258 HA GLN 34 HA GLN 34 -12.356 -15.060 2.350 259 1HB GLN 34 1HB GLN 34 -13.292 -14.575 0.218 260 2HB GLN 34 2HB GLN 34 -13.852 -13.358 1.356 261 1HG GLN 34 1HG GLN 34 -13.087 -11.703 0.042 262 2HG GLN 34 2HG GLN 34 -11.458 -12.322 0.202 263 1HE2 GLN 34 1HE2 GLN 34 -11.023 -11.478 -1.953 264 2HE2 GLN 34 2HE2 GLN 34 -11.631 -12.440 -3.323 265 H ARG 35 H ARG 35 -9.664 -13.066 1.718 266 HA ARG 35 HA ARG 35 -8.278 -15.130 0.090 267 1HB ARG 35 1HB ARG 35 -8.513 -12.176 -0.164 268 2HB ARG 35 2HB ARG 35 -6.853 -12.692 -0.118 269 1HG ARG 35 1HG ARG 35 -8.081 -14.530 -1.896 270 2HG ARG 35 2HG ARG 35 -8.856 -12.987 -2.239 271 1HD ARG 35 1HD ARG 35 -6.482 -11.991 -2.349 272 2HD ARG 35 2HD ARG 35 -5.883 -13.651 -2.319 273 HE ARG 35 HE ARG 35 -7.033 -12.225 -4.534 274 1HH1 ARG 35 2HH2 ARG 35 -6.859 -15.501 -3.310 275 2HH1 ARG 35 1HH2 ARG 35 -7.167 -16.219 -4.874 276 1HH2 ARG 35 2HH1 ARG 35 -7.461 -13.199 -6.511 277 2HH2 ARG 35 1HH1 ARG 35 -7.404 -14.933 -6.646 278 H TYR 36 H TYR 36 -8.583 -14.503 3.153 279 HA TYR 36 HA TYR 36 -5.803 -14.175 3.971 280 1HB TYR 36 1HB TYR 36 -8.212 -13.444 5.017 281 2HB TYR 36 2HB TYR 36 -7.902 -14.852 5.983 282 HD1 TYR 36 1HD TYR 36 -7.558 -11.369 5.829 283 HD2 TYR 36 2HD TYR 36 -5.287 -14.883 6.884 284 HE1 TYR 36 1HE TYR 36 -6.129 -9.996 7.336 285 HE2 TYR 36 2HE TYR 36 -3.857 -13.511 8.368 286 HH TYR 36 HH TYR 36 -3.575 -11.457 9.340 287 1HN NH2 37 NH1 NHE 37 -6.042 -16.462 2.348 288 2HN NH2 37 NH2 NHE 37 -5.880 -17.904 3.347 Start of MODEL 20 1 1H TYR 1 1H TYR 1 -10.140 38.665 -3.544 2 2H TYR 1 2H TYR 1 -8.583 38.831 -4.060 3 3H TYR 1 3H TYR 1 -9.776 39.711 -4.750 4 HA TYR 1 HA TYR 1 -9.574 36.781 -4.844 5 1HB TYR 1 1HB TYR 1 -11.765 38.559 -5.503 6 2HB TYR 1 2HB TYR 1 -11.240 37.718 -6.938 7 HD1 TYR 1 1HD TYR 1 -13.586 37.526 -4.467 8 HD2 TYR 1 2HD TYR 1 -10.614 35.060 -6.413 9 HE1 TYR 1 1HE TYR 1 -14.894 35.477 -3.904 10 HE2 TYR 1 2HE TYR 1 -11.907 33.029 -5.796 11 HH TYR 1 HH TYR 1 -13.647 32.416 -3.895 12 HA PRO 2 HA PRO 2 -7.908 38.092 -9.058 13 1HB PRO 2 1HB PRO 2 -7.570 40.752 -9.732 14 2HB PRO 2 2HB PRO 2 -9.045 39.804 -10.076 15 1HG PRO 2 1HG PRO 2 -8.596 41.882 -7.965 16 2HG PRO 2 2HG PRO 2 -10.110 41.396 -8.787 17 1HD PRO 2 1HD PRO 2 -9.194 40.620 -6.221 18 2HD PRO 2 2HD PRO 2 -10.596 39.947 -7.101 19 H ALA 3 H ALA 3 -5.725 38.276 -9.587 20 HA ALA 3 HA ALA 3 -3.524 38.017 -8.991 21 1HB ALA 3 1HB ALA 3 -2.411 40.232 -8.758 22 2HB ALA 3 2HB ALA 3 -3.575 40.151 -10.093 23 3HB ALA 3 3HB ALA 3 -4.016 40.982 -8.579 24 H LYS 4 H LYS 4 -4.763 36.885 -7.051 25 HA LYS 4 HA LYS 4 -3.195 37.574 -4.609 26 1HB LYS 4 1HB LYS 4 -5.539 38.310 -4.379 27 2HB LYS 4 2HB LYS 4 -6.103 36.673 -4.691 28 1HG LYS 4 1HG LYS 4 -5.703 36.016 -2.563 29 2HG LYS 4 2HG LYS 4 -4.064 36.675 -2.574 30 1HD LYS 4 1HD LYS 4 -5.076 38.981 -2.158 31 2HD LYS 4 2HD LYS 4 -6.640 38.156 -1.951 32 1HE LYS 4 1HE LYS 4 -5.259 36.623 -0.296 33 2HE LYS 4 2HE LYS 4 -4.113 37.968 -0.278 34 1HZ LYS 4 1HZ LYS 4 -6.918 38.635 0.166 35 2HZ LYS 4 2HZ LYS 4 -6.180 37.819 1.376 36 3HZ LYS 4 3HZ LYS 4 -5.582 39.270 0.869 37 HA PRO 5 HA PRO 5 -2.401 33.165 -5.665 38 1HB PRO 5 1HB PRO 5 0.345 33.316 -5.856 39 2HB PRO 5 2HB PRO 5 -0.767 33.560 -7.231 40 1HG PRO 5 1HG PRO 5 0.775 35.607 -5.683 41 2HG PRO 5 2HG PRO 5 0.222 35.638 -7.384 42 1HD PRO 5 1HD PRO 5 -1.011 36.908 -5.146 43 2HD PRO 5 2HD PRO 5 -1.670 36.740 -6.803 44 H GLU 6 H GLU 6 -1.504 31.651 -4.245 45 HA GLU 6 HA GLU 6 -0.320 32.514 -1.681 46 1HB GLU 6 1HB GLU 6 -1.982 31.143 -0.465 47 2HB GLU 6 2HB GLU 6 -2.648 32.584 -1.193 48 1HG GLU 6 1HG GLU 6 -3.006 30.420 -3.104 49 2HG GLU 6 2HG GLU 6 -3.439 29.807 -1.520 50 H ALA 7 H ALA 7 1.609 31.456 -2.073 51 HA ALA 7 HA ALA 7 2.219 29.269 -3.476 52 1HB ALA 7 1HB ALA 7 3.634 30.905 -1.868 53 2HB ALA 7 2HB ALA 7 3.689 29.435 -0.885 54 3HB ALA 7 3HB ALA 7 4.276 29.405 -2.561 55 HA PRO 8 HA PRO 8 -0.341 26.423 -1.074 56 1HB PRO 8 1HB PRO 8 -0.855 24.525 -3.025 57 2HB PRO 8 2HB PRO 8 -1.741 26.063 -2.812 58 1HG PRO 8 1HG PRO 8 0.296 25.344 -4.870 59 2HG PRO 8 2HG PRO 8 -1.024 26.552 -4.940 60 1HD PRO 8 1HD PRO 8 1.746 27.038 -4.448 61 2HD PRO 8 2HD PRO 8 0.411 28.199 -4.313 62 H GLY 9 H GLY 9 0.527 25.131 0.370 63 1HA GLY 9 1HA GLY 9 2.866 23.386 -0.327 64 2HA GLY 9 2HA GLY 9 2.651 24.244 1.198 65 H GLU 10 H GLU 10 0.695 22.105 -0.835 66 HA GLU 10 HA GLU 10 -0.501 20.209 -0.503 67 1HB GLU 10 1HB GLU 10 1.549 19.247 0.351 68 2HB GLU 10 2HB GLU 10 1.198 19.870 1.970 69 1HG GLU 10 1HG GLU 10 -0.830 18.418 2.080 70 2HG GLU 10 2HG GLU 10 -0.413 17.769 0.483 71 H ASP 11 H ASP 11 -2.576 20.053 -0.056 72 HA ASP 11 HA ASP 11 -3.652 21.350 2.403 73 1HB ASP 11 1HB ASP 11 -5.016 21.016 -0.284 74 2HB ASP 11 2HB ASP 11 -5.701 21.749 1.172 75 H ALA 12 H ALA 12 -3.526 19.592 3.717 76 HA ALA 12 HA ALA 12 -5.515 17.447 3.250 77 1HB ALA 12 1HB ALA 12 -3.688 16.144 2.750 78 2HB ALA 12 2HB ALA 12 -2.556 17.131 3.699 79 3HB ALA 12 3HB ALA 12 -3.647 16.001 4.519 80 H SER 13 H SER 13 -6.917 17.439 4.874 81 HA SER 13 HA SER 13 -6.065 18.428 7.543 82 1HB SER 13 1HB SER 13 -7.877 19.698 5.951 83 2HB SER 13 2HB SER 13 -8.953 18.591 6.822 84 HG SER 13 HG SER 13 -7.120 20.488 7.905 85 HA PRO 14 HA PRO 14 -7.442 14.405 8.941 86 1HB PRO 14 1HB PRO 14 -7.914 14.922 11.631 87 2HB PRO 14 2HB PRO 14 -6.300 14.733 10.892 88 1HG PRO 14 1HG PRO 14 -7.702 17.235 11.753 89 2HG PRO 14 2HG PRO 14 -5.950 16.874 11.691 90 1HD PRO 14 1HD PRO 14 -7.493 18.320 9.801 91 2HD PRO 14 2HD PRO 14 -5.805 17.772 9.594 92 H GLU 15 H GLU 15 -9.399 13.721 10.691 93 HA GLU 15 HA GLU 15 -11.604 13.158 10.637 94 1HB GLU 15 1HB GLU 15 -13.116 14.876 11.346 95 2HB GLU 15 2HB GLU 15 -11.591 14.953 12.206 96 1HG GLU 15 1HG GLU 15 -10.929 16.956 11.087 97 2HG GLU 15 2HG GLU 15 -12.215 16.812 9.877 98 H GLU 16 H GLU 16 -10.468 13.591 7.986 99 HA GLU 16 HA GLU 16 -12.860 13.279 6.358 100 1HB GLU 16 1HB GLU 16 -11.776 15.939 6.660 101 2HB GLU 16 2HB GLU 16 -11.376 15.376 5.029 102 1HG GLU 16 1HG GLU 16 -13.835 14.622 4.851 103 2HG GLU 16 2HG GLU 16 -14.129 15.568 6.312 104 H LEU 17 H LEU 17 -9.231 13.985 6.126 105 HA LEU 17 HA LEU 17 -8.864 12.546 3.744 106 1HB LEU 17 1HB LEU 17 -7.097 13.893 4.228 107 2HB LEU 17 2HB LEU 17 -7.214 13.613 5.964 108 HG LEU 17 HG LEU 17 -6.076 11.651 5.940 109 1HD1 LEU 17 1HD1 LEU 17 -6.626 11.501 3.034 110 2HD1 LEU 17 2HD1 LEU 17 -4.951 11.095 3.437 111 3HD1 LEU 17 3HD1 LEU 17 -6.269 10.203 4.190 112 1HD2 LEU 17 1HD2 LEU 17 -3.919 12.390 5.484 113 2HD2 LEU 17 2HD2 LEU 17 -4.413 13.302 4.043 114 3HD2 LEU 17 3HD2 LEU 17 -4.840 13.891 5.662 115 H SER 18 H SER 18 -8.116 11.393 7.052 116 HA SER 18 HA SER 18 -7.680 8.704 6.247 117 1HB SER 18 1HB SER 18 -7.156 9.963 8.523 118 2HB SER 18 2HB SER 18 -8.736 9.310 9.006 119 HG SER 18 HG SER 18 -6.335 8.037 8.579 120 H ARG 19 H ARG 19 -10.631 10.416 6.633 121 HA ARG 19 HA ARG 19 -12.468 8.273 7.128 122 1HB ARG 19 1HB ARG 19 -12.608 11.001 7.050 123 2HB ARG 19 2HB ARG 19 -13.272 10.658 5.463 124 1HG ARG 19 1HG ARG 19 -14.350 9.114 7.800 125 2HG ARG 19 2HG ARG 19 -14.711 10.833 7.725 126 1HD ARG 19 1HD ARG 19 -16.207 10.611 6.055 127 2HD ARG 19 2HD ARG 19 -15.168 9.542 5.125 128 HE ARG 19 HE ARG 19 -16.304 7.744 5.910 129 1HH1 ARG 19 2HH2 ARG 19 -16.938 10.309 8.221 130 2HH1 ARG 19 1HH2 ARG 19 -17.954 9.315 9.222 131 1HH2 ARG 19 2HH1 ARG 19 -17.648 6.507 7.208 132 2HH2 ARG 19 1HH1 ARG 19 -18.351 7.206 8.631 133 H TYR 20 H TYR 20 -10.846 9.429 4.194 134 HA TYR 20 HA TYR 20 -12.396 7.784 2.371 135 1HB TYR 20 1HB TYR 20 -9.574 8.817 1.972 136 2HB TYR 20 2HB TYR 20 -10.760 8.428 0.736 137 HD1 TYR 20 1HD TYR 20 -9.051 11.071 1.638 138 HD2 TYR 20 2HD TYR 20 -13.198 9.893 1.771 139 HE1 TYR 20 1HE TYR 20 -9.747 13.472 1.723 140 HE2 TYR 20 2HE TYR 20 -13.875 12.278 1.897 141 HH TYR 20 HH TYR 20 -12.925 14.559 2.502 142 H TYR 21 H TYR 21 -9.278 7.456 4.057 143 HA TYR 21 HA TYR 21 -8.567 4.914 2.939 144 1HB TYR 21 1HB TYR 21 -7.173 6.786 4.214 145 2HB TYR 21 2HB TYR 21 -7.542 5.826 5.632 146 HD1 TYR 21 1HD TYR 21 -5.897 5.883 2.318 147 HD2 TYR 21 2HD TYR 21 -6.454 3.620 5.950 148 HE1 TYR 21 1HE TYR 21 -4.011 4.391 1.686 149 HE2 TYR 21 2HE TYR 21 -4.564 2.122 5.298 150 HH TYR 21 HH TYR 21 -3.240 1.462 3.399 151 H ALA 22 H ALA 22 -9.918 5.764 6.140 152 HA ALA 22 HA ALA 22 -10.227 3.143 7.172 153 1HB ALA 22 1HB ALA 22 -11.801 5.706 7.717 154 2HB ALA 22 2HB ALA 22 -11.826 4.253 8.739 155 3HB ALA 22 3HB ALA 22 -10.323 5.178 8.550 156 H SER 23 H SER 23 -12.454 5.099 5.147 157 HA SER 23 HA SER 23 -14.582 3.149 5.186 158 1HB SER 23 1HB SER 23 -14.721 5.623 4.587 159 2HB SER 23 2HB SER 23 -14.113 5.181 2.978 160 HG SER 23 HG SER 23 -15.989 4.135 2.615 161 H LEU 24 H LEU 24 -12.022 3.897 2.699 162 HA LEU 24 HA LEU 24 -12.679 1.730 0.982 163 1HB LEU 24 1HB LEU 24 -11.245 3.735 0.482 164 2HB LEU 24 2HB LEU 24 -9.979 3.039 1.479 165 HG LEU 24 HG LEU 24 -10.673 0.973 -0.372 166 1HD1 LEU 24 1HD1 LEU 24 -10.489 3.647 -1.812 167 2HD1 LEU 24 2HD1 LEU 24 -10.496 2.042 -2.565 168 3HD1 LEU 24 3HD1 LEU 24 -11.930 2.613 -1.706 169 1HD2 LEU 24 1HD2 LEU 24 -8.441 1.578 -1.401 170 2HD2 LEU 24 2HD2 LEU 24 -8.381 2.966 -0.293 171 3HD2 LEU 24 3HD2 LEU 24 -8.425 1.304 0.345 172 H ARG 25 H ARG 25 -10.586 1.876 3.825 173 HA ARG 25 HA ARG 25 -9.552 -0.746 3.839 174 1HB ARG 25 1HB ARG 25 -8.632 0.845 5.297 175 2HB ARG 25 2HB ARG 25 -10.177 1.159 6.065 176 1HG ARG 25 1HG ARG 25 -8.841 -1.560 6.238 177 2HG ARG 25 2HG ARG 25 -8.430 -0.245 7.334 178 1HD ARG 25 1HD ARG 25 -11.309 -0.446 7.276 179 2HD ARG 25 2HD ARG 25 -10.644 -2.077 7.468 180 HE ARG 25 HE ARG 25 -9.469 -0.061 9.245 181 1HH1 ARG 25 2HH2 ARG 25 -12.102 -2.329 8.936 182 2HH1 ARG 25 1HH2 ARG 25 -12.442 -2.347 10.652 183 1HH2 ARG 25 2HH1 ARG 25 -9.918 -0.121 11.451 184 2HH2 ARG 25 1HH1 ARG 25 -11.247 -1.067 12.042 185 H HIS 26 H HIS 26 -12.830 0.317 4.641 186 HA HIS 26 HA HIS 26 -13.592 -2.000 6.118 187 1HB HIS 26 1HB HIS 26 -14.815 0.224 5.896 188 2HB HIS 26 2HB HIS 26 -15.396 -0.329 4.330 189 HD1 HIS 26 1HD HIS 26 -16.936 -2.685 4.375 190 HE1 HIS 26 1HE HIS 26 -18.179 -2.196 8.398 191 H TYR 27 H TYR 27 -14.238 -1.204 2.709 192 HA TYR 27 HA TYR 27 -15.148 -3.797 1.920 193 1HB TYR 27 1HB TYR 27 -15.373 -1.674 0.595 194 2HB TYR 27 2HB TYR 27 -13.655 -1.733 0.240 195 HD1 TYR 27 1HD TYR 27 -16.632 -4.066 0.066 196 HD2 TYR 27 2HD TYR 27 -13.071 -2.586 -1.872 197 HE1 TYR 27 1HE TYR 27 -17.096 -5.517 -1.893 198 HE2 TYR 27 2HE TYR 27 -13.566 -4.017 -3.852 199 HH TYR 27 HH TYR 27 -15.215 -6.510 -3.946 200 H LEU 28 H LEU 28 -11.826 -2.380 1.755 201 HA LEU 28 HA LEU 28 -10.630 -4.750 0.789 202 1HB LEU 28 1HB LEU 28 -8.972 -3.355 0.511 203 2HB LEU 28 2HB LEU 28 -9.824 -2.151 1.436 204 HG LEU 28 HG LEU 28 -8.861 -3.411 3.492 205 1HD1 LEU 28 1HD1 LEU 28 -6.578 -3.974 1.542 206 2HD1 LEU 28 2HD1 LEU 28 -6.814 -4.601 3.191 207 3HD1 LEU 28 3HD1 LEU 28 -7.812 -5.181 1.849 208 1HD2 LEU 28 1HD2 LEU 28 -8.139 -1.051 2.267 209 2HD2 LEU 28 2HD2 LEU 28 -7.453 -1.668 3.787 210 3HD2 LEU 28 3HD2 LEU 28 -6.605 -1.900 2.250 211 H ASN 29 H ASN 29 -11.724 -4.091 4.012 212 HA ASN 29 HA ASN 29 -10.278 -6.119 5.411 213 1HB ASN 29 1HB ASN 29 -11.878 -4.019 6.149 214 2HB ASN 29 2HB ASN 29 -12.955 -5.350 6.395 215 1HD2 ASN 29 1HD2 ASN 29 -12.955 -5.645 8.634 216 2HD2 ASN 29 2HD2 ASN 29 -11.432 -5.720 9.538 217 H LEU 30 H LEU 30 -13.682 -6.057 4.266 218 HA LEU 30 HA LEU 30 -14.093 -8.851 4.844 219 1HB LEU 30 1HB LEU 30 -16.304 -8.557 3.825 220 2HB LEU 30 2HB LEU 30 -15.936 -7.384 5.069 221 HG LEU 30 HG LEU 30 -15.122 -6.110 2.702 222 1HD1 LEU 30 1HD1 LEU 30 -16.794 -6.273 1.079 223 2HD1 LEU 30 2HD1 LEU 30 -16.444 -7.954 1.490 224 3HD1 LEU 30 3HD1 LEU 30 -17.892 -7.169 2.152 225 1HD2 LEU 30 1HD2 LEU 30 -17.703 -5.836 4.274 226 2HD2 LEU 30 2HD2 LEU 30 -16.176 -4.987 4.561 227 3HD2 LEU 30 3HD2 LEU 30 -17.101 -4.662 3.081 228 H VAL 31 H VAL 31 -12.753 -7.184 2.216 229 HA VAL 31 HA VAL 31 -12.846 -9.368 0.320 230 HB VAL 31 HB VAL 31 -11.363 -6.792 0.400 231 1HG1 VAL 31 1HG1 VAL 31 -11.386 -8.760 -1.911 232 2HG1 VAL 31 2HG1 VAL 31 -10.744 -7.100 -1.954 233 3HG1 VAL 31 3HG1 VAL 31 -9.969 -8.312 -0.924 234 1HG2 VAL 31 1HG2 VAL 31 -12.930 -5.981 -1.165 235 2HG2 VAL 31 2HG2 VAL 31 -13.484 -7.608 -1.613 236 3HG2 VAL 31 3HG2 VAL 31 -13.938 -6.917 -0.065 237 H THR 32 H THR 32 -10.389 -8.145 2.638 238 HA THR 32 HA THR 32 -8.417 -10.092 1.936 239 HB THR 32 HB THR 32 -7.557 -9.536 4.270 240 HG1 THR 32 1HG THR 32 -9.631 -8.515 4.970 241 1HG2 THR 32 1HG2 THR 32 -6.467 -8.573 2.391 242 2HG2 THR 32 2HG2 THR 32 -7.835 -7.493 2.059 243 3HG2 THR 32 3HG2 THR 32 -6.810 -7.216 3.475 244 H ARG 33 H ARG 33 -10.941 -10.148 4.345 245 HA ARG 33 HA ARG 33 -10.240 -12.551 5.689 246 1HB ARG 33 1HB ARG 33 -12.656 -10.895 5.452 247 2HB ARG 33 2HB ARG 33 -13.086 -12.589 5.382 248 1HG ARG 33 1HG ARG 33 -11.403 -12.764 7.471 249 2HG ARG 33 2HG ARG 33 -11.803 -11.053 7.632 250 1HD ARG 33 1HD ARG 33 -13.803 -11.567 8.550 251 2HD ARG 33 2HD ARG 33 -14.264 -12.559 7.180 252 HE ARG 33 HE ARG 33 -13.288 -13.457 9.742 253 1HH1 ARG 33 2HH2 ARG 33 -13.210 -14.439 6.356 254 2HH1 ARG 33 1HH2 ARG 33 -12.987 -16.110 6.736 255 1HH2 ARG 33 2HH1 ARG 33 -12.891 -15.619 10.150 256 2HH2 ARG 33 1HH1 ARG 33 -12.867 -16.772 8.848 257 H GLN 34 H GLN 34 -11.373 -12.270 2.471 258 HA GLN 34 HA GLN 34 -11.574 -15.234 2.198 259 1HB GLN 34 1HB GLN 34 -13.082 -12.969 0.854 260 2HB GLN 34 2HB GLN 34 -13.046 -14.595 0.162 261 1HG GLN 34 1HG GLN 34 -13.959 -14.094 3.026 262 2HG GLN 34 2HG GLN 34 -15.045 -14.026 1.646 263 1HE2 GLN 34 1HE2 GLN 34 -12.841 -16.273 3.469 264 2HE2 GLN 34 2HE2 GLN 34 -13.677 -17.694 2.788 265 H ARG 35 H ARG 35 -9.194 -13.366 2.077 266 HA ARG 35 HA ARG 35 -7.735 -14.730 0.034 267 1HB ARG 35 1HB ARG 35 -9.136 -12.253 -0.733 268 2HB ARG 35 2HB ARG 35 -7.418 -12.113 -1.018 269 1HG ARG 35 1HG ARG 35 -7.356 -13.586 -2.691 270 2HG ARG 35 2HG ARG 35 -8.490 -14.718 -1.967 271 1HD ARG 35 1HD ARG 35 -10.302 -13.840 -2.954 272 2HD ARG 35 2HD ARG 35 -9.759 -12.167 -2.779 273 HE ARG 35 HE ARG 35 -8.077 -13.325 -4.691 274 1HH1 ARG 35 2HH2 ARG 35 -11.464 -12.581 -4.438 275 2HH1 ARG 35 1HH2 ARG 35 -11.699 -12.342 -6.140 276 1HH2 ARG 35 2HH1 ARG 35 -8.310 -12.866 -6.879 277 2HH2 ARG 35 1HH1 ARG 35 -9.903 -12.594 -7.514 278 H TYR 36 H TYR 36 -6.434 -15.108 1.813 279 HA TYR 36 HA TYR 36 -4.389 -13.054 2.218 280 1HB TYR 36 1HB TYR 36 -6.403 -12.928 3.959 281 2HB TYR 36 2HB TYR 36 -5.528 -14.190 4.770 282 HD1 TYR 36 1HD TYR 36 -6.163 -10.908 4.970 283 HD2 TYR 36 2HD TYR 36 -2.709 -13.449 4.611 284 HE1 TYR 36 1HE TYR 36 -4.773 -9.143 6.045 285 HE2 TYR 36 2HE TYR 36 -1.308 -11.683 5.664 286 HH TYR 36 HH TYR 36 -2.652 -8.926 7.255 287 1HN NH2 37 NH1 NHE 37 -3.480 -14.923 0.790 288 2HN NH2 37 NH2 NHE 37 -2.693 -16.170 1.748
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