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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
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652743 |
6wql ![]() ![]() |
30749 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H PCA 1 H PGL 1 -15.130 4.951 -7.083 2 HA PCA 1 HA PGL 1 -15.038 6.882 -5.301 3 HB2 PCA 1 HB1 PGL 1 -15.971 6.291 -3.297 4 HB3 PCA 1 HB2 PGL 1 -14.987 4.801 -3.236 5 HG2 PCA 1 HG1 PGL 1 -17.780 5.096 -4.041 6 HG3 PCA 1 HG2 PGL 1 -16.807 3.596 -3.856 7 H ARG 2 H ARG 2 -13.233 6.735 -3.486 8 HA ARG 2 HA ARG 2 -10.927 5.655 -4.855 9 HB2 ARG 2 HB2 ARG 2 -10.841 7.938 -3.917 10 HB3 ARG 2 HB1 ARG 2 -11.090 7.284 -2.307 11 HG2 ARG 2 HG2 ARG 2 -8.960 6.168 -2.374 12 HG3 ARG 2 HG1 ARG 2 -8.712 6.651 -4.050 13 HD2 ARG 2 HD2 ARG 2 -7.439 8.109 -2.608 14 HD3 ARG 2 HD1 ARG 2 -8.760 9.014 -3.337 15 HE ARG 2 HE ARG 2 -9.097 7.903 -0.652 16 HH11 ARG 2 HH11 ARG 2 -8.807 10.764 -2.736 17 HH12 ARG 2 HH12 ARG 2 -9.206 11.867 -1.498 18 HH21 ARG 2 HH21 ARG 2 -9.611 9.449 1.046 19 HH22 ARG 2 HH22 ARG 2 -9.655 11.111 0.712 20 H GLY 3 H GLY 3 -12.649 5.188 -1.800 21 HA2 GLY 3 HA2 GLY 3 -12.893 3.158 -0.760 22 HA3 GLY 3 HA1 GLY 3 -11.546 2.534 -1.704 23 H SER 4 H SER 4 -11.732 2.026 0.883 24 HA SER 4 HA SER 4 -9.923 3.786 2.299 25 HB2 SER 4 HB2 SER 4 -11.250 1.207 3.172 26 HB3 SER 4 HB1 SER 4 -10.491 2.418 4.211 27 HG SER 4 HG SER 4 -12.090 3.858 3.709 28 HA PRO 5 HA PRO 5 -6.515 1.490 0.473 29 HB2 PRO 5 HB2 PRO 5 -5.072 2.460 2.881 30 HB3 PRO 5 HB1 PRO 5 -4.631 2.595 1.176 31 HG2 PRO 5 HG2 PRO 5 -5.561 4.692 2.497 32 HG3 PRO 5 HG1 PRO 5 -6.035 4.392 0.817 33 HD2 PRO 5 HD2 PRO 5 -7.590 3.959 3.330 34 HD3 PRO 5 HD1 PRO 5 -8.138 4.513 1.732 35 H ARG 6 H ARG 6 -7.000 1.291 3.992 36 HA ARG 6 HA ARG 6 -5.520 -1.129 4.150 37 HB2 ARG 6 HB2 ARG 6 -7.356 0.075 6.227 38 HB3 ARG 6 HB1 ARG 6 -6.287 -1.291 6.488 39 HG2 ARG 6 HG2 ARG 6 -4.352 0.124 5.949 40 HG3 ARG 6 HG1 ARG 6 -5.437 1.500 5.765 41 HD2 ARG 6 HD2 ARG 6 -5.017 -0.108 8.282 42 HD3 ARG 6 HD1 ARG 6 -4.360 1.492 7.947 43 HE ARG 6 HE ARG 6 -7.245 1.210 7.857 44 HH11 ARG 6 HH11 ARG 6 -4.433 2.123 9.813 45 HH12 ARG 6 HH12 ARG 6 -5.335 3.135 10.852 46 HH21 ARG 6 HH21 ARG 6 -8.475 2.552 9.352 47 HH22 ARG 6 HH22 ARG 6 -7.655 3.347 10.606 48 H ALA 7 H ALA 7 -8.891 -0.400 3.693 49 HA ALA 7 HA ALA 7 -9.869 -3.016 4.167 50 HB1 ALA 7 HB1 ALA 7 -11.845 -2.309 2.891 51 HB2 ALA 7 HB2 ALA 7 -10.979 -0.874 2.345 52 HB3 ALA 7 HB3 ALA 7 -11.375 -1.067 4.052 53 H GLU 8 H GLU 8 -8.868 -1.300 1.243 54 HA GLU 8 HA GLU 8 -9.183 -3.390 -0.603 55 HB2 GLU 8 HB2 GLU 8 -7.101 -1.195 -0.609 56 HB3 GLU 8 HB1 GLU 8 -7.559 -2.170 -1.992 57 HG2 GLU 8 HG2 GLU 8 -9.818 -1.217 -1.897 58 HG3 GLU 8 HG1 GLU 8 -9.317 -0.210 -0.537 59 H TYR 9 H TYR 9 -6.474 -2.444 1.406 60 HA TYR 9 HA TYR 9 -4.538 -4.305 0.673 61 HB2 TYR 9 HB2 TYR 9 -4.016 -2.402 2.076 62 HB3 TYR 9 HB1 TYR 9 -5.156 -2.943 3.292 63 HD1 TYR 9 HD1 TYR 9 -1.822 -3.556 1.820 64 HD2 TYR 9 HD2 TYR 9 -4.539 -4.510 4.940 65 HE1 TYR 9 HE1 TYR 9 -0.007 -4.663 3.065 66 HE2 TYR 9 HE2 TYR 9 -2.761 -5.608 6.181 67 HH TYR 9 HH TYR 9 0.514 -5.287 5.425 68 H GLU 10 H GLU 10 -7.033 -4.517 3.208 69 HA GLU 10 HA GLU 10 -6.395 -7.135 3.973 70 HB2 GLU 10 HB2 GLU 10 -8.851 -5.457 4.377 71 HB3 GLU 10 HB1 GLU 10 -8.703 -7.085 5.027 72 HG2 GLU 10 HG2 GLU 10 -6.793 -4.833 5.620 73 HG3 GLU 10 HG1 GLU 10 -8.146 -5.296 6.650 74 H VAL 11 H VAL 11 -8.769 -5.896 1.650 75 HA VAL 11 HA VAL 11 -9.982 -8.345 0.998 76 HB VAL 11 HB VAL 11 -9.468 -5.973 -0.855 77 HG11 VAL 11 HG11 VAL 11 -11.256 -6.883 -2.276 78 HG12 VAL 11 HG12 VAL 11 -11.366 -8.299 -1.231 79 HG13 VAL 11 3HG1 VAL 11 -9.898 -8.004 -2.162 80 HG21 VAL 11 HG21 VAL 11 -11.938 -6.767 0.688 81 HG22 VAL 11 HG22 VAL 11 -11.807 -5.397 -0.414 82 HG23 VAL 11 HG23 VAL 11 -10.863 -5.424 1.076 83 H CYS 12 H CYS 12 -7.164 -6.785 -0.377 84 HA CYS 12 HA CYS 12 -6.313 -8.550 -2.296 85 HB2 CYS 12 HB2 CYS 12 -5.173 -6.482 -1.999 86 HB3 CYS 12 HB1 CYS 12 -4.790 -6.852 -0.326 87 H ARG 13 H ARG 13 -5.819 -8.750 1.169 88 HA ARG 13 HA ARG 13 -4.170 -11.121 1.052 89 HB2 ARG 13 HB2 ARG 13 -5.572 -9.858 3.402 90 HB3 ARG 13 HB1 ARG 13 -4.238 -11.002 3.462 91 HG2 ARG 13 HG2 ARG 13 -2.788 -9.345 2.384 92 HG3 ARG 13 HG1 ARG 13 -4.133 -8.226 2.336 93 HD2 ARG 13 HD2 ARG 13 -2.675 -7.746 4.237 94 HD3 ARG 13 HD1 ARG 13 -4.296 -8.214 4.747 95 HE ARG 13 HE ARG 13 -2.146 -10.217 4.697 96 HH11 ARG 13 HH11 ARG 13 -4.480 -8.278 6.593 97 HH12 ARG 13 HH12 ARG 13 -4.234 -9.207 7.994 98 HH21 ARG 13 HH21 ARG 13 -1.849 -11.398 6.531 99 HH22 ARG 13 HH22 ARG 13 -2.712 -11.062 7.981 100 H LEU 14 H LEU 14 -7.466 -10.295 1.968 101 HA LEU 14 HA LEU 14 -8.379 -12.718 2.913 102 HB2 LEU 14 HB2 LEU 14 -9.578 -10.586 3.073 103 HB3 LEU 14 HB1 LEU 14 -9.889 -10.635 1.352 104 HG LEU 14 HG LEU 14 -11.216 -12.715 1.715 105 HD11 LEU 14 HD11 LEU 14 -10.848 -12.019 4.620 106 HD12 LEU 14 HD12 LEU 14 -10.236 -13.456 3.796 107 HD13 LEU 14 HD13 LEU 14 -11.973 -13.215 3.979 108 HD21 LEU 14 HD21 LEU 14 -12.097 -10.256 3.206 109 HD22 LEU 14 HD22 LEU 14 -13.151 -11.557 2.655 110 HD23 LEU 14 HD23 LEU 14 -12.295 -10.558 1.480 111 H ARG 15 H ARG 15 -8.317 -11.504 -0.409 112 HA ARG 15 HA ARG 15 -9.696 -13.547 -1.708 113 HB2 ARG 15 HB2 ARG 15 -7.263 -12.083 -2.763 114 HB3 ARG 15 HB1 ARG 15 -8.404 -12.987 -3.737 115 HG2 ARG 15 HG2 ARG 15 -10.172 -11.366 -2.979 116 HG3 ARG 15 HG1 ARG 15 -8.879 -10.428 -2.244 117 HD2 ARG 15 HD2 ARG 15 -9.166 -11.105 -5.169 118 HD3 ARG 15 HD1 ARG 15 -9.417 -9.530 -4.425 119 HE ARG 15 HE ARG 15 -6.777 -10.587 -4.004 120 HH11 ARG 15 HH11 ARG 15 -8.791 -8.774 -6.269 121 HH12 ARG 15 HH12 ARG 15 -7.485 -8.017 -7.050 122 HH21 ARG 15 HH21 ARG 15 -4.991 -9.613 -5.097 123 HH22 ARG 15 HH22 ARG 15 -5.235 -8.510 -6.379 124 H CYS 16 H CYS 16 -6.319 -13.363 -0.800 125 HA CYS 16 HA CYS 16 -5.645 -15.862 -1.989 126 HB2 CYS 16 HB2 CYS 16 -4.155 -14.099 -0.060 127 HB3 CYS 16 HB1 CYS 16 -3.446 -15.470 -0.906 128 H GLN 17 H GLN 17 -6.559 -14.779 1.211 129 HA GLN 17 HA GLN 17 -5.792 -17.154 2.542 130 HB2 GLN 17 HB2 GLN 17 -7.794 -15.033 3.313 131 HB3 GLN 17 HB1 GLN 17 -7.278 -16.340 4.373 132 HG2 GLN 17 HG2 GLN 17 -4.983 -15.531 4.288 133 HG3 GLN 17 HG1 GLN 17 -5.463 -14.264 3.170 134 HE21 GLN 17 1HE2 GLN 17 -7.431 -15.213 5.902 135 HE22 GLN 17 2HE2 GLN 17 -7.195 -13.765 6.794 136 H VAL 18 H VAL 18 -8.744 -16.160 0.960 137 HA VAL 18 HA VAL 18 -10.128 -18.556 1.800 138 HB VAL 18 HB VAL 18 -11.011 -16.407 -0.149 139 HG11 VAL 18 HG11 VAL 18 -12.622 -18.573 1.204 140 HG12 VAL 18 HG12 VAL 18 -12.215 -18.494 -0.508 141 HG13 VAL 18 3HG1 VAL 18 -13.278 -17.278 0.200 142 HG21 VAL 18 HG21 VAL 18 -11.702 -16.774 2.765 143 HG22 VAL 18 HG22 VAL 18 -12.373 -15.545 1.694 144 HG23 VAL 18 HG23 VAL 18 -10.657 -15.519 2.102 145 H ALA 19 H ALA 19 -8.881 -17.234 -1.294 146 HA ALA 19 HA ALA 19 -9.778 -19.614 -2.663 147 HB1 ALA 19 HB1 ALA 19 -9.175 -18.520 -4.715 148 HB2 ALA 19 HB2 ALA 19 -8.372 -17.227 -3.823 149 HB3 ALA 19 HB3 ALA 19 -10.119 -17.434 -3.698 150 H GLU 20 H GLU 20 -6.569 -18.126 -2.056 151 HA GLU 20 HA GLU 20 -5.453 -20.572 -3.248 152 HB2 GLU 20 HB2 GLU 20 -4.195 -17.828 -3.235 153 HB3 GLU 20 HB1 GLU 20 -3.498 -19.277 -3.941 154 HG2 GLU 20 HG2 GLU 20 -5.443 -19.385 -5.476 155 HG3 GLU 20 HG1 GLU 20 -5.980 -17.839 -4.827 156 H ARG 21 H ARG 21 -5.264 -21.697 -1.340 157 HA ARG 21 HA ARG 21 -3.856 -20.312 0.747 158 HB2 ARG 21 HB2 ARG 21 -4.470 -22.131 2.278 159 HB3 ARG 21 HB1 ARG 21 -5.858 -21.382 1.519 160 HG2 ARG 21 HG2 ARG 21 -5.869 -23.333 -0.085 161 HG3 ARG 21 HG1 ARG 21 -4.676 -24.087 0.979 162 HD2 ARG 21 HD2 ARG 21 -6.857 -24.863 1.614 163 HD3 ARG 21 HD1 ARG 21 -6.262 -23.777 2.875 164 HE ARG 21 HE ARG 21 -7.855 -22.577 0.803 165 HH11 ARG 21 HH11 ARG 21 -7.882 -23.904 4.092 166 HH12 ARG 21 HH12 ARG 21 -9.376 -23.205 4.504 167 HH21 ARG 21 HH21 ARG 21 -9.877 -21.601 1.377 168 HH22 ARG 21 HH22 ARG 21 -10.550 -21.882 2.919 169 H GLY 22 H GLY 22 -2.022 -20.191 -0.388 170 HA2 GLY 22 HA2 GLY 22 -0.268 -22.500 0.076 171 HA3 GLY 22 HA1 GLY 22 -0.126 -21.491 -1.373 172 H VAL 23 H VAL 23 1.660 -21.960 1.029 173 HA VAL 23 HA VAL 23 1.517 -19.717 2.669 174 HB VAL 23 HB VAL 23 2.704 -21.692 3.433 175 HG11 VAL 23 HG11 VAL 23 4.810 -21.074 1.382 176 HG12 VAL 23 HG12 VAL 23 3.732 -22.469 1.395 177 HG13 VAL 23 3HG1 VAL 23 4.952 -22.284 2.654 178 HG21 VAL 23 HG21 VAL 23 4.700 -20.645 4.428 179 HG22 VAL 23 HG22 VAL 23 3.282 -19.598 4.512 180 HG23 VAL 23 HG23 VAL 23 4.532 -19.295 3.305 181 H GLU 24 H GLU 24 3.725 -20.170 -0.112 182 HA GLU 24 HA GLU 24 4.850 -17.592 0.293 183 HB2 GLU 24 HB2 GLU 24 5.055 -19.440 -2.081 184 HB3 GLU 24 HB1 GLU 24 5.950 -17.941 -1.897 185 HG2 GLU 24 HG2 GLU 24 6.143 -20.378 -0.156 186 HG3 GLU 24 HG1 GLU 24 7.352 -19.784 -1.291 187 H GLN 25 H GLN 25 2.275 -18.856 -1.650 188 HA GLN 25 HA GLN 25 1.924 -16.637 -3.339 189 HB2 GLN 25 HB2 GLN 25 -0.111 -18.620 -2.309 190 HB3 GLN 25 HB1 GLN 25 -0.468 -17.405 -3.525 191 HG2 GLN 25 HG2 GLN 25 1.522 -19.656 -3.783 192 HG3 GLN 25 HG1 GLN 25 -0.058 -19.557 -4.557 193 HE21 GLN 25 1HE2 GLN 25 3.217 -18.420 -4.579 194 HE22 GLN 25 2HE2 GLN 25 3.138 -17.615 -6.091 195 H GLN 26 H GLN 26 0.389 -17.433 -0.246 196 HA GLN 26 HA GLN 26 -1.085 -15.030 -0.068 197 HB2 GLN 26 HB2 GLN 26 -0.187 -16.918 2.083 198 HB3 GLN 26 HB1 GLN 26 -1.377 -15.640 2.316 199 HG2 GLN 26 HG2 GLN 26 -2.852 -16.720 0.719 200 HG3 GLN 26 HG1 GLN 26 -1.639 -17.964 0.422 201 HE21 GLN 26 1HE2 GLN 26 -4.335 -18.254 1.355 202 HE22 GLN 26 2HE2 GLN 26 -4.230 -19.024 2.905 203 H ARG 27 H ARG 27 2.169 -15.897 0.925 204 HA ARG 27 HA ARG 27 2.691 -13.604 2.484 205 HB2 ARG 27 HB2 ARG 27 4.653 -15.149 0.761 206 HB3 ARG 27 HB1 ARG 27 5.100 -13.944 1.944 207 HG2 ARG 27 HG2 ARG 27 3.849 -16.639 2.489 208 HG3 ARG 27 HG1 ARG 27 5.518 -16.176 2.784 209 HD2 ARG 27 HD2 ARG 27 4.502 -16.088 4.890 210 HD3 ARG 27 HD1 ARG 27 4.544 -14.407 4.368 211 HE ARG 27 HE ARG 27 2.150 -16.105 4.119 212 HH11 ARG 27 HH11 ARG 27 3.652 -13.059 5.150 213 HH12 ARG 27 HH12 ARG 27 2.172 -12.327 5.560 214 HH21 ARG 27 HH21 ARG 27 0.162 -15.135 4.749 215 HH22 ARG 27 HH22 ARG 27 0.118 -13.514 5.301 216 H LYS 28 H LYS 28 3.199 -14.274 -0.955 217 HA LYS 28 HA LYS 28 4.208 -11.771 -1.671 218 HB2 LYS 28 HB2 LYS 28 2.688 -13.790 -3.318 219 HB3 LYS 28 HB1 LYS 28 3.515 -12.388 -3.984 220 HG2 LYS 28 HG2 LYS 28 5.640 -13.237 -3.117 221 HG3 LYS 28 HG1 LYS 28 4.799 -14.643 -2.468 222 HD2 LYS 28 HD2 LYS 28 4.185 -15.349 -4.674 223 HD3 LYS 28 HD1 LYS 28 4.855 -13.870 -5.371 224 HE2 LYS 28 HE2 LYS 28 7.072 -14.513 -4.513 225 HE3 LYS 28 HE1 LYS 28 6.387 -16.015 -3.906 226 HZ1 LYS 28 HZ1 LYS 28 6.472 -15.199 -6.766 227 HZ2 LYS 28 HZ2 LYS 28 5.882 -16.673 -6.171 228 HZ3 LYS 28 HZ3 LYS 28 7.514 -16.273 -6.011 229 H CYS 29 H CYS 29 0.910 -12.982 -1.566 230 HA CYS 29 HA CYS 29 -0.472 -10.903 -2.698 231 HB2 CYS 29 HB2 CYS 29 -1.249 -12.537 -0.287 232 HB3 CYS 29 HB1 CYS 29 -2.357 -11.519 -1.193 233 H GLU 30 H GLU 30 0.265 -11.155 0.821 234 HA GLU 30 HA GLU 30 -0.689 -8.514 1.131 235 HB2 GLU 30 HB2 GLU 30 0.127 -8.709 3.511 236 HB3 GLU 30 HB1 GLU 30 -1.105 -9.843 3.021 237 HG2 GLU 30 HG2 GLU 30 0.626 -11.557 2.756 238 HG3 GLU 30 HG1 GLU 30 1.815 -10.396 3.355 239 H GLN 31 H GLN 31 2.499 -9.859 0.743 240 HA GLN 31 HA GLN 31 3.869 -7.535 1.542 241 HB2 GLN 31 HB2 GLN 31 4.701 -9.787 -0.267 242 HB3 GLN 31 HB1 GLN 31 5.778 -8.472 0.182 243 HG2 GLN 31 HG2 GLN 31 5.616 -9.073 2.511 244 HG3 GLN 31 HG1 GLN 31 4.421 -10.314 2.135 245 HE21 GLN 31 1HE2 GLN 31 5.674 -11.918 2.987 246 HE22 GLN 31 2HE2 GLN 31 7.103 -12.522 2.248 247 H VAL 32 H VAL 32 2.799 -8.578 -1.689 248 HA VAL 32 HA VAL 32 3.886 -6.334 -3.022 249 HB VAL 32 HB VAL 32 1.670 -8.231 -3.871 250 HG11 VAL 32 HG11 VAL 32 3.136 -6.189 -5.556 251 HG12 VAL 32 HG12 VAL 32 1.428 -6.136 -5.114 252 HG13 VAL 32 3HG1 VAL 32 2.024 -7.414 -6.169 253 HG21 VAL 32 HG21 VAL 32 3.830 -9.287 -3.598 254 HG22 VAL 32 HG22 VAL 32 4.581 -8.069 -4.627 255 HG23 VAL 32 HG23 VAL 32 3.408 -9.197 -5.308 256 H CYS 33 H CYS 33 0.784 -6.876 -1.479 257 HA CYS 33 HA CYS 33 -0.173 -4.360 -2.385 258 HB2 CYS 33 HB2 CYS 33 -1.279 -6.301 -0.356 259 HB3 CYS 33 HB1 CYS 33 -2.043 -4.742 -0.677 260 H GLU 34 H GLU 34 1.503 -5.426 0.503 261 HA GLU 34 HA GLU 34 1.166 -3.055 1.990 262 HB2 GLU 34 HB2 GLU 34 1.917 -5.285 2.901 263 HB3 GLU 34 HB1 GLU 34 3.425 -5.080 2.056 264 HG2 GLU 34 HG2 GLU 34 2.593 -3.064 4.088 265 HG3 GLU 34 HG1 GLU 34 3.253 -4.608 4.609 266 H GLU 35 H GLU 35 3.616 -4.018 -0.401 267 HA GLU 35 HA GLU 35 5.107 -1.640 -0.054 268 HB2 GLU 35 HB2 GLU 35 6.217 -2.242 -2.236 269 HB3 GLU 35 HB1 GLU 35 6.280 -3.484 -0.998 270 HG2 GLU 35 HG2 GLU 35 4.452 -4.646 -2.066 271 HG3 GLU 35 HG1 GLU 35 4.376 -3.402 -3.310 272 H ARG 36 H ARG 36 2.267 -2.322 -1.866 273 HA ARG 36 HA ARG 36 2.284 0.007 -3.535 274 HB2 ARG 36 HB2 ARG 36 0.759 -1.965 -3.868 275 HB3 ARG 36 HB1 ARG 36 -0.102 -1.485 -2.419 276 HG2 ARG 36 HG2 ARG 36 -0.598 0.700 -3.529 277 HG3 ARG 36 HG1 ARG 36 0.084 0.029 -5.011 278 HD2 ARG 36 HD2 ARG 36 -2.284 -0.260 -5.108 279 HD3 ARG 36 HD1 ARG 36 -1.559 -1.841 -4.824 280 HE ARG 36 HE ARG 36 -2.546 -0.262 -2.578 281 HH11 ARG 36 HH11 ARG 36 -2.677 -3.261 -4.471 282 HH12 ARG 36 HH12 ARG 36 -3.956 -3.937 -3.583 283 HH21 ARG 36 HH21 ARG 36 -4.325 -1.216 -1.337 284 HH22 ARG 36 HH22 ARG 36 -4.911 -2.765 -1.784 285 H LEU 37 H LEU 37 1.026 -0.828 -0.371 286 HA LEU 37 HA LEU 37 -0.228 1.565 0.298 287 HB2 LEU 37 HB2 LEU 37 0.802 -0.776 1.802 288 HB3 LEU 37 HB1 LEU 37 0.491 0.669 2.729 289 HG LEU 37 HG LEU 37 -1.364 -1.009 2.751 290 HD11 LEU 37 HD11 LEU 37 -2.027 1.672 1.579 291 HD12 LEU 37 HD12 LEU 37 -1.761 1.289 3.287 292 HD13 LEU 37 HD13 LEU 37 -3.141 0.592 2.429 293 HD21 LEU 37 HD21 LEU 37 -1.252 -1.783 0.442 294 HD22 LEU 37 HD22 LEU 37 -1.706 -0.180 -0.130 295 HD23 LEU 37 HD23 LEU 37 -2.856 -1.138 0.801 296 H ARG 38 H ARG 38 3.104 0.555 0.572 297 HA ARG 38 HA ARG 38 4.134 2.653 2.105 298 HB2 ARG 38 HB2 ARG 38 5.489 1.282 -0.226 299 HB3 ARG 38 HB1 ARG 38 6.299 2.266 0.982 300 HG2 ARG 38 HG2 ARG 38 5.706 0.677 2.705 301 HG3 ARG 38 HG1 ARG 38 4.825 -0.298 1.530 302 HD2 ARG 38 HD2 ARG 38 6.976 -0.542 0.263 303 HD3 ARG 38 HD1 ARG 38 7.784 0.259 1.610 304 HE ARG 38 HE ARG 38 6.270 -1.826 2.632 305 HH11 ARG 38 HH11 ARG 38 9.139 -1.449 0.574 306 HH12 ARG 38 HH12 ARG 38 9.803 -2.962 0.983 307 HH21 ARG 38 HH21 ARG 38 7.191 -3.822 3.199 308 HH22 ARG 38 HH22 ARG 38 8.687 -4.371 2.559 309 H GLU 39 H GLU 39 3.659 2.484 -1.407 310 HA GLU 39 HA GLU 39 4.660 5.098 -1.887 311 HB2 GLU 39 HB2 GLU 39 2.873 3.367 -3.590 312 HB3 GLU 39 HB1 GLU 39 3.665 4.840 -4.135 313 HG2 GLU 39 HG2 GLU 39 5.838 3.797 -3.659 314 HG3 GLU 39 HG1 GLU 39 4.995 2.308 -3.228 315 H ARG 40 H ARG 40 1.580 3.800 -1.111 316 HA ARG 40 HA ARG 40 -0.000 6.049 -1.716 317 HB2 ARG 40 HB2 ARG 40 -1.038 3.906 -1.407 318 HB3 ARG 40 HB1 ARG 40 -0.353 3.746 0.196 319 HG2 ARG 40 HG2 ARG 40 -2.704 4.181 0.379 320 HG3 ARG 40 HG1 ARG 40 -1.810 5.572 0.974 321 HD2 ARG 40 HD2 ARG 40 -3.018 5.391 -1.793 322 HD3 ARG 40 HD1 ARG 40 -3.832 6.094 -0.404 323 HE ARG 40 HE ARG 40 -1.253 7.244 -0.987 324 HH11 ARG 40 HH11 ARG 40 -4.744 7.483 -1.510 325 HH12 ARG 40 HH12 ARG 40 -4.659 9.106 -2.063 326 HH21 ARG 40 HH21 ARG 40 -1.179 9.477 -1.786 327 HH22 ARG 40 HH22 ARG 40 -2.661 10.247 -2.149 328 H GLU 41 H GLU 41 1.542 4.948 1.267 329 HA GLU 41 HA GLU 41 0.621 7.221 2.730 330 HB2 GLU 41 HB2 GLU 41 2.534 5.040 3.496 331 HB3 GLU 41 HB1 GLU 41 1.809 6.208 4.604 332 HG2 GLU 41 HG2 GLU 41 0.310 4.188 2.949 333 HG3 GLU 41 HG1 GLU 41 0.672 4.040 4.665 334 H GLN 42 H GLN 42 3.546 6.414 1.044 335 HA GLN 42 HA GLN 42 4.960 8.673 2.196 336 HB2 GLN 42 HB2 GLN 42 5.703 6.784 -0.035 337 HB3 GLN 42 HB1 GLN 42 6.725 8.096 0.520 338 HG2 GLN 42 HG2 GLN 42 6.902 7.041 2.710 339 HG3 GLN 42 HG1 GLN 42 5.835 5.740 2.171 340 HE21 GLN 42 1HE2 GLN 42 7.401 4.166 2.464 341 HE22 GLN 42 2HE2 GLN 42 8.765 4.018 1.414 342 H GLY 43 H GLY 43 2.573 8.355 0.014 343 HA2 GLY 43 HA2 GLY 43 3.339 10.837 -1.310 344 HA3 GLY 43 HA1 GLY 43 2.886 9.457 -2.296 345 H ARG 44 H ARG 44 1.551 10.964 0.668 346 HA ARG 44 HA ARG 44 -1.086 10.908 -0.571 347 HB2 ARG 44 HB2 ARG 44 -0.246 11.885 2.189 348 HB3 ARG 44 HB1 ARG 44 -1.879 11.836 1.584 349 HG2 ARG 44 HG2 ARG 44 -1.796 9.386 1.531 350 HG3 ARG 44 HG1 ARG 44 -0.138 9.439 2.150 351 HD2 ARG 44 HD2 ARG 44 -0.886 10.597 4.142 352 HD3 ARG 44 HD1 ARG 44 -2.533 10.638 3.534 353 HE ARG 44 HE ARG 44 -1.480 7.964 3.807 354 HH11 ARG 44 HH11 ARG 44 -3.181 10.589 5.469 355 HH12 ARG 44 HH12 ARG 44 -3.785 9.612 6.712 356 HH21 ARG 44 HH21 ARG 44 -2.283 6.632 5.527 357 HH22 ARG 44 HH22 ARG 44 -3.264 7.283 6.755 358 H GLY 45 H GLY 45 -1.787 12.634 -1.629 359 HA2 GLY 45 HA2 GLY 45 -0.264 15.146 -1.318 360 HA3 GLY 45 HA1 GLY 45 -1.163 14.680 -2.767 361 H GLU 46 H GLU 46 -2.758 16.183 -2.901 362 HA GLU 46 HA GLU 46 -4.288 16.639 -0.499 363 HB2 GLU 46 HB2 GLU 46 -4.582 17.790 -3.264 364 HB3 GLU 46 HB1 GLU 46 -5.713 18.116 -1.962 365 HG2 GLU 46 HG2 GLU 46 -3.817 19.038 -0.648 366 HG3 GLU 46 HG1 GLU 46 -2.803 18.848 -2.078 367 H ASP 47 H ASP 47 -4.675 14.408 -0.409 368 HA ASP 47 HA ASP 47 -6.618 13.331 -2.268 369 HB2 ASP 47 HB2 ASP 47 -5.180 12.164 0.116 370 HB3 ASP 47 HB1 ASP 47 -6.492 11.318 -0.688 371 H VAL 48 H VAL 48 -6.339 14.504 0.941 372 HA VAL 48 HA VAL 48 -7.757 15.146 2.524 373 HB VAL 48 HB VAL 48 -10.020 14.718 0.528 374 HG11 VAL 48 HG11 VAL 48 -10.024 16.193 3.166 375 HG12 VAL 48 HG12 VAL 48 -10.809 14.649 2.843 376 HG13 VAL 48 3HG1 VAL 48 -11.372 16.108 2.031 377 HG21 VAL 48 HG21 VAL 48 -8.453 16.442 -0.215 378 HG22 VAL 48 HG22 VAL 48 -8.601 17.259 1.340 379 HG23 VAL 48 HG23 VAL 48 -9.992 17.158 0.261 380 H ASP 49 H ASP 49 -7.225 13.554 3.803 381 HA ASP 49 HA ASP 49 -9.179 11.481 4.188 382 HB2 ASP 49 HB2 ASP 49 -7.534 10.484 2.611 383 HB3 ASP 49 HB1 ASP 49 -6.253 10.836 3.768 Start of MODEL 2 1 H PCA 1 H PGL 1 -10.146 6.518 2.700 2 HA PCA 1 HA PGL 1 -12.389 7.321 3.556 3 HB2 PCA 1 HB1 PGL 1 -12.904 9.398 2.797 4 HB3 PCA 1 HB2 PGL 1 -13.188 8.694 1.181 5 HG2 PCA 1 HG1 PGL 1 -10.956 10.333 2.042 6 HG3 PCA 1 HG2 PGL 1 -11.264 9.614 0.423 7 H ARG 2 H ARG 2 -13.505 5.536 3.389 8 HA ARG 2 HA ARG 2 -14.753 3.855 2.626 9 HB2 ARG 2 HB2 ARG 2 -14.819 5.429 0.051 10 HB3 ARG 2 HB1 ARG 2 -15.787 3.993 0.366 11 HG2 ARG 2 HG2 ARG 2 -16.929 5.164 2.170 12 HG3 ARG 2 HG1 ARG 2 -15.929 6.588 1.875 13 HD2 ARG 2 HD2 ARG 2 -18.125 6.819 0.825 14 HD3 ARG 2 HD1 ARG 2 -16.837 6.778 -0.368 15 HE ARG 2 HE ARG 2 -17.435 4.486 -0.814 16 HH11 ARG 2 HH11 ARG 2 -19.860 6.354 0.974 17 HH12 ARG 2 HH12 ARG 2 -21.180 5.473 0.350 18 HH21 ARG 2 HH21 ARG 2 -19.280 3.303 -1.684 19 HH22 ARG 2 HH22 ARG 2 -20.846 3.737 -1.177 20 H GLY 3 H GLY 3 -13.276 4.412 -0.529 21 HA2 GLY 3 HA2 GLY 3 -12.162 1.735 -0.529 22 HA3 GLY 3 HA1 GLY 3 -12.076 2.911 -1.844 23 H SER 4 H SER 4 -11.038 2.548 1.429 24 HA SER 4 HA SER 4 -8.778 4.272 1.158 25 HB2 SER 4 HB2 SER 4 -9.626 2.465 3.421 26 HB3 SER 4 HB1 SER 4 -8.531 3.845 3.531 27 HG SER 4 HG SER 4 -11.203 3.783 3.622 28 HA PRO 5 HA PRO 5 -5.470 1.537 0.098 29 HB2 PRO 5 HB2 PRO 5 -3.762 1.944 2.290 30 HB3 PRO 5 HB1 PRO 5 -3.776 2.844 0.771 31 HG2 PRO 5 HG2 PRO 5 -5.003 3.534 3.392 32 HG3 PRO 5 HG1 PRO 5 -4.275 4.597 2.177 33 HD2 PRO 5 HD2 PRO 5 -6.918 4.448 2.466 34 HD3 PRO 5 HD1 PRO 5 -6.182 4.605 0.859 35 H ARG 6 H ARG 6 -6.065 1.350 3.654 36 HA ARG 6 HA ARG 6 -5.143 -1.329 3.690 37 HB2 ARG 6 HB2 ARG 6 -4.947 -0.050 5.752 38 HB3 ARG 6 HB1 ARG 6 -6.697 0.158 5.829 39 HG2 ARG 6 HG2 ARG 6 -6.985 -2.245 6.060 40 HG3 ARG 6 HG1 ARG 6 -5.249 -2.468 5.963 41 HD2 ARG 6 HD2 ARG 6 -4.930 -1.414 8.062 42 HD3 ARG 6 HD1 ARG 6 -6.622 -0.881 8.125 43 HE ARG 6 HE ARG 6 -7.105 -3.349 7.937 44 HH11 ARG 6 HH11 ARG 6 -4.371 -2.080 9.854 45 HH12 ARG 6 HH12 ARG 6 -4.294 -3.450 10.864 46 HH21 ARG 6 HH21 ARG 6 -6.947 -5.209 9.287 47 HH22 ARG 6 HH22 ARG 6 -5.797 -5.276 10.539 48 H ALA 7 H ALA 7 -8.214 0.110 3.176 49 HA ALA 7 HA ALA 7 -9.820 -2.154 3.669 50 HB1 ALA 7 HB1 ALA 7 -10.730 0.134 3.464 51 HB2 ALA 7 HB2 ALA 7 -11.539 -0.985 2.374 52 HB3 ALA 7 HB3 ALA 7 -10.324 0.133 1.748 53 H GLU 8 H GLU 8 -8.414 -0.864 0.685 54 HA GLU 8 HA GLU 8 -9.171 -3.027 -0.974 55 HB2 GLU 8 HB2 GLU 8 -6.805 -1.164 -1.284 56 HB3 GLU 8 HB1 GLU 8 -7.507 -2.159 -2.548 57 HG2 GLU 8 HG2 GLU 8 -9.576 -0.866 -2.424 58 HG3 GLU 8 HG1 GLU 8 -8.876 0.126 -1.145 59 H TYR 9 H TYR 9 -6.450 -2.409 1.087 60 HA TYR 9 HA TYR 9 -4.619 -4.392 0.377 61 HB2 TYR 9 HB2 TYR 9 -4.201 -2.517 1.933 62 HB3 TYR 9 HB1 TYR 9 -5.260 -3.289 3.099 63 HD1 TYR 9 HD1 TYR 9 -4.518 -5.495 4.140 64 HD2 TYR 9 HD2 TYR 9 -2.003 -3.073 1.770 65 HE1 TYR 9 HE1 TYR 9 -2.570 -6.625 5.089 66 HE2 TYR 9 HE2 TYR 9 -0.067 -4.127 2.667 67 HH TYR 9 HH TYR 9 0.613 -5.411 4.631 68 H GLU 10 H GLU 10 -7.164 -4.450 2.870 69 HA GLU 10 HA GLU 10 -6.570 -7.106 3.482 70 HB2 GLU 10 HB2 GLU 10 -8.947 -5.430 4.275 71 HB3 GLU 10 HB1 GLU 10 -8.656 -7.067 4.876 72 HG2 GLU 10 HG2 GLU 10 -6.480 -6.350 5.756 73 HG3 GLU 10 HG1 GLU 10 -6.803 -4.716 5.198 74 H VAL 11 H VAL 11 -8.924 -5.700 1.308 75 HA VAL 11 HA VAL 11 -10.217 -8.112 0.627 76 HB VAL 11 HB VAL 11 -9.626 -5.750 -1.211 77 HG11 VAL 11 HG11 VAL 11 -11.701 -7.924 -1.454 78 HG12 VAL 11 HG12 VAL 11 -10.270 -7.749 -2.467 79 HG13 VAL 11 3HG1 VAL 11 -11.548 -6.532 -2.524 80 HG21 VAL 11 HG21 VAL 11 -12.063 -6.334 0.467 81 HG22 VAL 11 HG22 VAL 11 -11.882 -4.989 -0.659 82 HG23 VAL 11 HG23 VAL 11 -10.865 -5.077 0.778 83 H CYS 12 H CYS 12 -7.242 -6.653 -0.468 84 HA CYS 12 HA CYS 12 -6.460 -8.322 -2.541 85 HB2 CYS 12 HB2 CYS 12 -5.274 -6.294 -2.170 86 HB3 CYS 12 HB1 CYS 12 -4.893 -6.733 -0.516 87 H ARG 13 H ARG 13 -5.777 -8.714 0.950 88 HA ARG 13 HA ARG 13 -4.481 -11.255 0.437 89 HB2 ARG 13 HB2 ARG 13 -4.217 -11.468 2.864 90 HB3 ARG 13 HB1 ARG 13 -3.702 -9.877 2.335 91 HG2 ARG 13 HG2 ARG 13 -5.882 -8.981 3.098 92 HG3 ARG 13 HG1 ARG 13 -6.275 -10.578 3.727 93 HD2 ARG 13 HD2 ARG 13 -3.930 -8.875 4.575 94 HD3 ARG 13 HD1 ARG 13 -5.415 -9.083 5.489 95 HE ARG 13 HE ARG 13 -3.641 -11.364 4.878 96 HH11 ARG 13 HH11 ARG 13 -5.513 -9.507 7.252 97 HH12 ARG 13 HH12 ARG 13 -4.983 -10.402 8.580 98 HH21 ARG 13 HH21 ARG 13 -2.967 -12.636 6.709 99 HH22 ARG 13 HH22 ARG 13 -3.536 -12.268 8.264 100 H LEU 14 H LEU 14 -7.688 -10.212 1.446 101 HA LEU 14 HA LEU 14 -8.690 -12.699 2.147 102 HB2 LEU 14 HB2 LEU 14 -9.884 -10.154 1.301 103 HB3 LEU 14 HB1 LEU 14 -10.867 -11.554 0.941 104 HG LEU 14 HG LEU 14 -11.554 -10.566 3.032 105 HD11 LEU 14 HD11 LEU 14 -10.150 -13.185 3.497 106 HD12 LEU 14 HD12 LEU 14 -11.764 -12.960 2.828 107 HD13 LEU 14 HD13 LEU 14 -11.428 -12.493 4.495 108 HD21 LEU 14 HD21 LEU 14 -9.463 -9.503 3.701 109 HD22 LEU 14 HD22 LEU 14 -8.752 -11.086 4.019 110 HD23 LEU 14 HD23 LEU 14 -10.105 -10.512 4.996 111 H ARG 15 H ARG 15 -8.196 -11.327 -1.023 112 HA ARG 15 HA ARG 15 -9.564 -13.111 -2.653 113 HB2 ARG 15 HB2 ARG 15 -6.778 -12.031 -3.129 114 HB3 ARG 15 HB1 ARG 15 -7.792 -12.771 -4.351 115 HG2 ARG 15 HG2 ARG 15 -8.367 -10.212 -2.883 116 HG3 ARG 15 HG1 ARG 15 -7.769 -10.356 -4.535 117 HD2 ARG 15 HD2 ARG 15 -9.825 -11.549 -5.155 118 HD3 ARG 15 HD1 ARG 15 -10.409 -11.362 -3.499 119 HE ARG 15 HE ARG 15 -9.721 -8.869 -4.425 120 HH11 ARG 15 HH11 ARG 15 -12.129 -11.352 -5.184 121 HH12 ARG 15 HH12 ARG 15 -13.299 -10.261 -5.739 122 HH21 ARG 15 HH21 ARG 15 -11.340 -7.345 -5.186 123 HH22 ARG 15 HH22 ARG 15 -12.849 -7.933 -5.723 124 H CYS 16 H CYS 16 -6.367 -13.437 -1.263 125 HA CYS 16 HA CYS 16 -5.904 -16.023 -2.359 126 HB2 CYS 16 HB2 CYS 16 -4.468 -14.349 -0.337 127 HB3 CYS 16 HB1 CYS 16 -3.819 -15.852 -0.960 128 H GLN 17 H GLN 17 -7.246 -14.804 0.582 129 HA GLN 17 HA GLN 17 -6.908 -17.257 2.021 130 HB2 GLN 17 HB2 GLN 17 -8.645 -14.860 2.640 131 HB3 GLN 17 HB1 GLN 17 -8.307 -16.186 3.748 132 HG2 GLN 17 HG2 GLN 17 -5.946 -15.634 3.742 133 HG3 GLN 17 HG1 GLN 17 -6.229 -14.356 2.569 134 HE21 GLN 17 1HE2 GLN 17 -5.053 -14.214 5.158 135 HE22 GLN 17 2HE2 GLN 17 -5.985 -13.098 6.087 136 H VAL 18 H VAL 18 -9.472 -15.730 0.170 137 HA VAL 18 HA VAL 18 -11.394 -17.774 0.682 138 HB VAL 18 HB VAL 18 -11.265 -15.709 -1.558 139 HG11 VAL 18 HG11 VAL 18 -13.651 -16.167 -1.915 140 HG12 VAL 18 HG12 VAL 18 -13.570 -17.467 -0.723 141 HG13 VAL 18 3HG1 VAL 18 -12.666 -17.597 -2.228 142 HG21 VAL 18 HG21 VAL 18 -11.469 -14.711 0.653 143 HG22 VAL 18 HG22 VAL 18 -12.854 -15.744 1.008 144 HG23 VAL 18 HG23 VAL 18 -12.969 -14.518 -0.253 145 H ALA 19 H ALA 19 -8.925 -17.234 -1.740 146 HA ALA 19 HA ALA 19 -9.679 -19.411 -3.436 147 HB1 ALA 19 HB1 ALA 19 -8.401 -17.505 -4.247 148 HB2 ALA 19 HB2 ALA 19 -7.558 -19.055 -4.503 149 HB3 ALA 19 HB3 ALA 19 -7.082 -17.994 -3.168 150 H GLU 20 H GLU 20 -7.879 -19.086 -0.563 151 HA GLU 20 HA GLU 20 -6.940 -20.451 0.851 152 HB2 GLU 20 HB2 GLU 20 -8.033 -22.632 -0.876 153 HB3 GLU 20 HB1 GLU 20 -7.483 -22.825 0.802 154 HG2 GLU 20 HG2 GLU 20 -9.216 -21.236 1.505 155 HG3 GLU 20 HG1 GLU 20 -9.695 -21.098 -0.188 156 H ARG 21 H ARG 21 -4.883 -20.020 0.662 157 HA ARG 21 HA ARG 21 -3.224 -21.561 -1.233 158 HB2 ARG 21 HB2 ARG 21 -2.809 -18.622 -0.587 159 HB3 ARG 21 HB1 ARG 21 -1.930 -19.584 -1.763 160 HG2 ARG 21 HG2 ARG 21 -4.847 -18.843 -1.963 161 HG3 ARG 21 HG1 ARG 21 -3.530 -18.020 -2.795 162 HD2 ARG 21 HD2 ARG 21 -4.105 -20.955 -3.115 163 HD3 ARG 21 HD1 ARG 21 -4.824 -19.725 -4.146 164 HE ARG 21 HE ARG 21 -2.165 -19.217 -4.237 165 HH11 ARG 21 HH11 ARG 21 -4.099 -22.108 -4.874 166 HH12 ARG 21 HH12 ARG 21 -3.136 -22.653 -6.157 167 HH21 ARG 21 HH21 ARG 21 -0.871 -19.916 -6.055 168 HH22 ARG 21 HH22 ARG 21 -1.264 -21.359 -6.866 169 H GLY 22 H GLY 22 -0.907 -21.561 -0.471 170 HA2 GLY 22 HA2 GLY 22 -0.714 -22.177 2.279 171 HA3 GLY 22 HA1 GLY 22 0.626 -21.994 1.154 172 H VAL 23 H VAL 23 0.703 -21.166 3.821 173 HA VAL 23 HA VAL 23 0.031 -18.517 4.288 174 HB VAL 23 HB VAL 23 0.629 -20.010 6.113 175 HG11 VAL 23 HG11 VAL 23 3.445 -19.893 5.070 176 HG12 VAL 23 HG12 VAL 23 2.387 -21.304 5.101 177 HG13 VAL 23 3HG1 VAL 23 2.955 -20.591 6.613 178 HG21 VAL 23 HG21 VAL 23 0.813 -17.634 6.557 179 HG22 VAL 23 HG22 VAL 23 2.473 -17.628 5.966 180 HG23 VAL 23 HG23 VAL 23 2.067 -18.509 7.438 181 H GLU 24 H GLU 24 2.986 -19.798 2.833 182 HA GLU 24 HA GLU 24 4.355 -17.324 2.726 183 HB2 GLU 24 HB2 GLU 24 4.638 -19.800 1.026 184 HB3 GLU 24 HB1 GLU 24 5.724 -18.423 0.947 185 HG2 GLU 24 HG2 GLU 24 5.246 -20.164 3.348 186 HG3 GLU 24 HG1 GLU 24 6.667 -20.192 2.302 187 H GLN 25 H GLN 25 2.011 -18.854 0.718 188 HA GLN 25 HA GLN 25 2.326 -17.085 -1.490 189 HB2 GLN 25 HB2 GLN 25 -0.054 -18.804 -0.761 190 HB3 GLN 25 HB1 GLN 25 0.267 -18.087 -2.337 191 HG2 GLN 25 HG2 GLN 25 2.323 -19.444 -2.496 192 HG3 GLN 25 HG1 GLN 25 1.907 -20.203 -0.965 193 HE21 GLN 25 1HE2 GLN 25 1.184 -19.955 -4.301 194 HE22 GLN 25 2HE2 GLN 25 0.152 -21.344 -4.399 195 H GLN 26 H GLN 26 0.183 -17.291 1.304 196 HA GLN 26 HA GLN 26 -1.445 -15.018 0.840 197 HB2 GLN 26 HB2 GLN 26 -0.428 -15.954 3.558 198 HB3 GLN 26 HB1 GLN 26 -1.835 -14.960 3.215 199 HG2 GLN 26 HG2 GLN 26 -1.551 -17.838 2.454 200 HG3 GLN 26 HG1 GLN 26 -2.406 -17.227 3.867 201 HE21 GLN 26 1HE2 GLN 26 -3.497 -18.783 1.797 202 HE22 GLN 26 2HE2 GLN 26 -4.712 -17.796 1.039 203 H ARG 27 H ARG 27 1.673 -15.367 2.458 204 HA ARG 27 HA ARG 27 2.035 -12.689 3.163 205 HB2 ARG 27 HB2 ARG 27 4.001 -14.921 2.718 206 HB3 ARG 27 HB1 ARG 27 4.508 -13.320 3.236 207 HG2 ARG 27 HG2 ARG 27 3.130 -13.505 5.229 208 HG3 ARG 27 HG1 ARG 27 2.553 -15.080 4.694 209 HD2 ARG 27 HD2 ARG 27 4.734 -16.033 4.930 210 HD3 ARG 27 HD1 ARG 27 5.452 -14.447 5.228 211 HE ARG 27 HE ARG 27 3.850 -14.446 7.207 212 HH11 ARG 27 HH11 ARG 27 5.520 -17.382 6.046 213 HH12 ARG 27 HH12 ARG 27 5.595 -18.087 7.591 214 HH21 ARG 27 HH21 ARG 27 3.990 -15.455 9.313 215 HH22 ARG 27 HH22 ARG 27 4.687 -16.995 9.487 216 H LYS 28 H LYS 28 2.659 -14.325 0.146 217 HA LYS 28 HA LYS 28 4.005 -12.050 -0.982 218 HB2 LYS 28 HB2 LYS 28 2.873 -14.519 -2.306 219 HB3 LYS 28 HB1 LYS 28 3.767 -13.268 -3.160 220 HG2 LYS 28 HG2 LYS 28 4.832 -14.970 -0.914 221 HG3 LYS 28 HG1 LYS 28 5.182 -15.183 -2.630 222 HD2 LYS 28 HD2 LYS 28 6.225 -12.963 -2.694 223 HD3 LYS 28 HD1 LYS 28 5.853 -12.730 -0.990 224 HE2 LYS 28 HE2 LYS 28 7.254 -14.607 -0.395 225 HE3 LYS 28 HE1 LYS 28 7.624 -14.902 -2.092 226 HZ1 LYS 28 HZ1 LYS 28 8.759 -12.815 -2.204 227 HZ2 LYS 28 HZ2 LYS 28 9.345 -13.660 -0.860 228 HZ3 LYS 28 HZ3 LYS 28 8.250 -12.395 -0.655 229 H CYS 29 H CYS 29 0.756 -13.250 -0.890 230 HA CYS 29 HA CYS 29 -0.430 -11.493 -2.720 231 HB2 CYS 29 HB2 CYS 29 -1.512 -12.728 -0.187 232 HB3 CYS 29 HB1 CYS 29 -2.532 -11.920 -1.358 233 H GLU 30 H GLU 30 0.103 -11.241 0.767 234 HA GLU 30 HA GLU 30 -0.848 -8.615 1.061 235 HB2 GLU 30 HB2 GLU 30 1.164 -10.153 2.699 236 HB3 GLU 30 HB1 GLU 30 0.457 -8.615 3.166 237 HG2 GLU 30 HG2 GLU 30 -1.741 -9.629 3.263 238 HG3 GLU 30 HG1 GLU 30 -1.073 -11.171 2.720 239 H GLN 31 H GLN 31 2.398 -9.919 0.488 240 HA GLN 31 HA GLN 31 4.047 -7.770 0.828 241 HB2 GLN 31 HB2 GLN 31 4.808 -10.033 0.201 242 HB3 GLN 31 HB1 GLN 31 4.240 -9.757 -1.438 243 HG2 GLN 31 HG2 GLN 31 5.846 -7.845 -1.590 244 HG3 GLN 31 HG1 GLN 31 6.488 -8.339 -0.026 245 HE21 GLN 31 1HE2 GLN 31 6.252 -9.079 -3.380 246 HE22 GLN 31 2HE2 GLN 31 7.431 -10.337 -3.413 247 H VAL 32 H VAL 32 2.453 -8.579 -2.244 248 HA VAL 32 HA VAL 32 3.419 -6.433 -3.749 249 HB VAL 32 HB VAL 32 0.807 -7.942 -4.067 250 HG11 VAL 32 HG11 VAL 32 0.722 -5.821 -5.291 251 HG12 VAL 32 HG12 VAL 32 0.832 -7.187 -6.401 252 HG13 VAL 32 3HG1 VAL 32 2.258 -6.203 -6.070 253 HG21 VAL 32 HG21 VAL 32 2.037 -9.213 -5.763 254 HG22 VAL 32 HG22 VAL 32 2.762 -9.375 -4.162 255 HG23 VAL 32 HG23 VAL 32 3.498 -8.314 -5.363 256 H CYS 33 H CYS 33 0.399 -6.696 -1.938 257 HA CYS 33 HA CYS 33 -0.384 -4.068 -2.632 258 HB2 CYS 33 HB2 CYS 33 -1.480 -6.027 -0.607 259 HB3 CYS 33 HB1 CYS 33 -2.250 -4.488 -1.000 260 H GLU 34 H GLU 34 1.359 -5.470 0.035 261 HA GLU 34 HA GLU 34 1.326 -3.273 1.828 262 HB2 GLU 34 HB2 GLU 34 2.011 -5.608 2.404 263 HB3 GLU 34 HB1 GLU 34 3.442 -5.398 1.415 264 HG2 GLU 34 HG2 GLU 34 4.005 -5.158 3.746 265 HG3 GLU 34 HG1 GLU 34 4.189 -3.613 2.913 266 H GLU 35 H GLU 35 3.413 -4.085 -0.884 267 HA GLU 35 HA GLU 35 5.184 -1.950 -0.461 268 HB2 GLU 35 HB2 GLU 35 4.532 -3.414 -3.013 269 HB3 GLU 35 HB1 GLU 35 5.841 -2.251 -2.844 270 HG2 GLU 35 HG2 GLU 35 5.555 -4.860 -1.380 271 HG3 GLU 35 HG1 GLU 35 6.712 -4.477 -2.655 272 H ARG 36 H ARG 36 2.022 -2.023 -1.849 273 HA ARG 36 HA ARG 36 2.306 0.572 -3.086 274 HB2 ARG 36 HB2 ARG 36 0.625 -1.089 -3.924 275 HB3 ARG 36 HB1 ARG 36 -0.270 -0.879 -2.421 276 HG2 ARG 36 HG2 ARG 36 -0.529 1.508 -2.924 277 HG3 ARG 36 HG1 ARG 36 0.310 1.266 -4.450 278 HD2 ARG 36 HD2 ARG 36 -2.028 1.311 -4.870 279 HD3 ARG 36 HD1 ARG 36 -1.467 -0.343 -5.090 280 HE ARG 36 HE ARG 36 -2.374 -0.793 -2.849 281 HH11 ARG 36 HH11 ARG 36 -3.668 1.982 -4.694 282 HH12 ARG 36 HH12 ARG 36 -5.197 1.891 -3.947 283 HH21 ARG 36 HH21 ARG 36 -4.528 -0.820 -1.846 284 HH22 ARG 36 HH22 ARG 36 -5.678 0.363 -2.362 285 H LEU 37 H LEU 37 1.172 -0.732 -0.066 286 HA LEU 37 HA LEU 37 0.201 1.769 0.889 287 HB2 LEU 37 HB2 LEU 37 0.770 -0.842 2.181 288 HB3 LEU 37 HB1 LEU 37 0.549 0.582 3.175 289 HG LEU 37 HG LEU 37 -1.660 0.904 2.099 290 HD11 LEU 37 HD11 LEU 37 -2.728 -1.043 1.041 291 HD12 LEU 37 HD12 LEU 37 -1.087 -1.703 0.807 292 HD13 LEU 37 HD13 LEU 37 -1.537 -0.174 0.087 293 HD21 LEU 37 HD21 LEU 37 -1.195 -1.629 3.575 294 HD22 LEU 37 HD22 LEU 37 -2.748 -0.757 3.431 295 HD23 LEU 37 HD23 LEU 37 -1.347 0.003 4.223 296 H ARG 38 H ARG 38 3.204 0.113 0.959 297 HA ARG 38 HA ARG 38 4.728 1.691 2.632 298 HB2 ARG 38 HB2 ARG 38 5.546 -0.337 1.566 299 HB3 ARG 38 HB1 ARG 38 5.387 0.398 -0.017 300 HG2 ARG 38 HG2 ARG 38 7.153 1.976 0.551 301 HG3 ARG 38 HG1 ARG 38 7.319 1.211 2.134 302 HD2 ARG 38 HD2 ARG 38 7.948 -0.877 1.107 303 HD3 ARG 38 HD1 ARG 38 7.660 -0.220 -0.502 304 HE ARG 38 HE ARG 38 9.491 1.365 0.899 305 HH11 ARG 38 HH11 ARG 38 9.319 -1.772 -0.809 306 HH12 ARG 38 HH12 ARG 38 10.982 -1.771 -1.188 307 HH21 ARG 38 HH21 ARG 38 11.775 1.291 0.352 308 HH22 ARG 38 HH22 ARG 38 12.375 -0.037 -0.516 309 H GLU 39 H GLU 39 3.659 2.223 -0.677 310 HA GLU 39 HA GLU 39 5.074 4.615 -1.175 311 HB2 GLU 39 HB2 GLU 39 2.467 3.672 -2.389 312 HB3 GLU 39 HB1 GLU 39 3.533 4.900 -3.049 313 HG2 GLU 39 HG2 GLU 39 5.253 3.218 -3.418 314 HG3 GLU 39 HG1 GLU 39 4.205 1.983 -2.724 315 H ARG 40 H ARG 40 2.019 3.873 0.473 316 HA ARG 40 HA ARG 40 1.235 6.646 0.305 317 HB2 ARG 40 HB2 ARG 40 -0.170 4.232 1.365 318 HB3 ARG 40 HB1 ARG 40 -0.815 5.862 1.496 319 HG2 ARG 40 HG2 ARG 40 -0.731 6.068 -0.951 320 HG3 ARG 40 HG1 ARG 40 -0.167 4.397 -1.047 321 HD2 ARG 40 HD2 ARG 40 -2.152 3.611 -0.030 322 HD3 ARG 40 HD1 ARG 40 -2.731 5.254 0.259 323 HE ARG 40 HE ARG 40 -2.252 4.304 -2.468 324 HH11 ARG 40 HH11 ARG 40 -4.463 5.630 -0.042 325 HH12 ARG 40 HH12 ARG 40 -5.803 5.681 -1.103 326 HH21 ARG 40 HH21 ARG 40 -4.080 4.445 -3.927 327 HH22 ARG 40 HH22 ARG 40 -5.580 5.002 -3.331 328 H GLU 41 H GLU 41 2.328 4.402 2.768 329 HA GLU 41 HA GLU 41 1.838 6.270 4.865 330 HB2 GLU 41 HB2 GLU 41 3.197 4.759 6.279 331 HB3 GLU 41 HB1 GLU 41 1.899 3.938 5.431 332 HG2 GLU 41 HG2 GLU 41 3.487 3.104 3.796 333 HG3 GLU 41 HG1 GLU 41 4.794 3.938 4.638 334 H GLN 42 H GLN 42 4.486 5.699 2.699 335 HA GLN 42 HA GLN 42 6.221 7.523 4.141 336 HB2 GLN 42 HB2 GLN 42 7.130 5.583 2.864 337 HB3 GLN 42 HB1 GLN 42 6.500 6.283 1.387 338 HG2 GLN 42 HG2 GLN 42 8.860 6.724 1.525 339 HG3 GLN 42 HG1 GLN 42 7.974 8.234 1.705 340 HE21 GLN 42 1HE2 GLN 42 8.403 5.805 4.209 341 HE22 GLN 42 2HE2 GLN 42 9.385 6.798 5.225 342 H GLY 43 H GLY 43 3.781 7.568 1.761 343 HA2 GLY 43 HA2 GLY 43 4.571 10.184 0.727 344 HA3 GLY 43 HA1 GLY 43 3.383 9.098 0.015 345 H ARG 44 H ARG 44 4.020 11.252 2.629 346 HA ARG 44 HA ARG 44 1.342 11.276 3.676 347 HB2 ARG 44 HB2 ARG 44 3.634 13.215 4.031 348 HB3 ARG 44 HB1 ARG 44 2.139 13.253 4.951 349 HG2 ARG 44 HG2 ARG 44 2.639 11.163 5.987 350 HG3 ARG 44 HG1 ARG 44 4.030 10.916 4.930 351 HD2 ARG 44 HD2 ARG 44 4.720 11.677 7.153 352 HD3 ARG 44 HD1 ARG 44 5.130 12.841 5.895 353 HE ARG 44 HE ARG 44 2.629 13.456 7.063 354 HH11 ARG 44 HH11 ARG 44 6.100 13.622 7.747 355 HH12 ARG 44 HH12 ARG 44 5.974 14.964 8.777 356 HH21 ARG 44 HH21 ARG 44 2.466 15.347 8.457 357 HH22 ARG 44 HH22 ARG 44 3.872 15.972 9.175 358 H GLY 45 H GLY 45 3.273 13.196 1.522 359 HA2 GLY 45 HA2 GLY 45 0.854 14.364 0.399 360 HA3 GLY 45 HA1 GLY 45 2.189 15.426 0.860 361 H GLU 46 H GLU 46 1.300 15.204 -1.779 362 HA GLU 46 HA GLU 46 3.081 13.402 -3.143 363 HB2 GLU 46 HB2 GLU 46 1.296 15.587 -4.212 364 HB3 GLU 46 HB1 GLU 46 2.168 14.420 -5.198 365 HG2 GLU 46 HG2 GLU 46 0.929 12.609 -4.205 366 HG3 GLU 46 HG1 GLU 46 0.086 13.736 -3.150 367 H ASP 47 H ASP 47 3.024 16.589 -2.116 368 HA ASP 47 HA ASP 47 4.407 18.371 -2.170 369 HB2 ASP 47 HB2 ASP 47 5.814 16.728 -0.900 370 HB3 ASP 47 HB1 ASP 47 6.614 16.319 -2.410 371 H VAL 48 H VAL 48 3.560 19.061 -4.111 372 HA VAL 48 HA VAL 48 5.357 18.793 -6.433 373 HB VAL 48 HB VAL 48 2.466 19.772 -6.406 374 HG11 VAL 48 HG11 VAL 48 3.713 20.532 -8.347 375 HG12 VAL 48 HG12 VAL 48 2.495 19.347 -8.819 376 HG13 VAL 48 3HG1 VAL 48 4.191 18.873 -8.712 377 HG21 VAL 48 HG21 VAL 48 1.811 17.572 -7.293 378 HG22 VAL 48 HG22 VAL 48 2.495 17.453 -5.671 379 HG23 VAL 48 HG23 VAL 48 3.466 17.002 -7.072 380 H ASP 49 H ASP 49 4.756 20.606 -3.877 381 HA ASP 49 HA ASP 49 4.793 23.233 -5.078 382 HB2 ASP 49 HB2 ASP 49 3.399 22.856 -3.102 383 HB3 ASP 49 HB1 ASP 49 4.833 22.401 -2.184 Start of MODEL 3 1 H PCA 1 H PGL 1 -15.643 3.121 1.419 2 HA PCA 1 HA PGL 1 -13.755 1.756 2.382 3 HB2 PCA 1 HB1 PGL 1 -14.368 -0.415 2.663 4 HB3 PCA 1 HB2 PGL 1 -14.216 -0.645 0.898 5 HG2 PCA 1 HG1 PGL 1 -16.653 -0.403 2.508 6 HG3 PCA 1 HG2 PGL 1 -16.478 -0.807 0.765 7 H ARG 2 H ARG 2 -15.081 1.996 -0.754 8 HA ARG 2 HA ARG 2 -12.796 1.202 -2.190 9 HB2 ARG 2 HB2 ARG 2 -13.830 2.286 -4.154 10 HB3 ARG 2 HB1 ARG 2 -14.923 1.192 -3.328 11 HG2 ARG 2 HG2 ARG 2 -16.038 3.109 -2.280 12 HG3 ARG 2 HG1 ARG 2 -14.927 4.199 -3.110 13 HD2 ARG 2 HD2 ARG 2 -17.056 4.055 -4.277 14 HD3 ARG 2 HD1 ARG 2 -15.749 3.400 -5.264 15 HE ARG 2 HE ARG 2 -17.159 1.486 -3.661 16 HH11 ARG 2 HH11 ARG 2 -17.040 3.117 -6.773 17 HH12 ARG 2 HH12 ARG 2 -17.869 1.893 -7.622 18 HH21 ARG 2 HH21 ARG 2 -18.336 -0.188 -4.781 19 HH22 ARG 2 HH22 ARG 2 -18.671 -0.024 -6.446 20 H GLY 3 H GLY 3 -11.000 2.175 -2.563 21 HA2 GLY 3 HA2 GLY 3 -9.708 4.081 -3.186 22 HA3 GLY 3 HA1 GLY 3 -10.864 5.096 -2.332 23 H SER 4 H SER 4 -10.732 2.962 -0.095 24 HA SER 4 HA SER 4 -8.525 4.275 1.215 25 HB2 SER 4 HB2 SER 4 -10.603 2.379 2.330 26 HB3 SER 4 HB1 SER 4 -9.412 3.278 3.260 27 HG SER 4 HG SER 4 -10.300 5.217 2.350 28 HA PRO 5 HA PRO 5 -5.848 0.996 -0.081 29 HB2 PRO 5 HB2 PRO 5 -3.789 1.596 1.675 30 HB3 PRO 5 HB1 PRO 5 -4.022 2.323 0.081 31 HG2 PRO 5 HG2 PRO 5 -4.755 3.355 2.776 32 HG3 PRO 5 HG1 PRO 5 -4.151 4.239 1.365 33 HD2 PRO 5 HD2 PRO 5 -6.726 4.298 2.079 34 HD3 PRO 5 HD1 PRO 5 -6.244 4.323 0.370 35 H ARG 6 H ARG 6 -6.421 1.450 3.408 36 HA ARG 6 HA ARG 6 -5.279 -1.114 4.025 37 HB2 ARG 6 HB2 ARG 6 -6.058 -0.814 6.328 38 HB3 ARG 6 HB1 ARG 6 -5.243 0.627 5.751 39 HG2 ARG 6 HG2 ARG 6 -7.375 1.721 5.407 40 HG3 ARG 6 HG1 ARG 6 -8.227 0.262 5.915 41 HD2 ARG 6 HD2 ARG 6 -6.338 1.880 7.636 42 HD3 ARG 6 HD1 ARG 6 -8.094 1.945 7.715 43 HE ARG 6 HE ARG 6 -7.236 -0.712 8.063 44 HH11 ARG 6 HH11 ARG 6 -7.162 2.374 9.796 45 HH12 ARG 6 HH12 ARG 6 -7.233 1.664 11.344 46 HH21 ARG 6 HH21 ARG 6 -7.334 -1.684 10.224 47 HH22 ARG 6 HH22 ARG 6 -7.310 -0.645 11.582 48 H ALA 7 H ALA 7 -8.416 -0.007 3.165 49 HA ALA 7 HA ALA 7 -9.844 -2.278 4.092 50 HB1 ALA 7 HB1 ALA 7 -10.982 -0.151 3.615 51 HB2 ALA 7 HB2 ALA 7 -11.652 -1.456 2.632 52 HB3 ALA 7 HB3 ALA 7 -10.536 -0.294 1.915 53 H GLU 8 H GLU 8 -8.615 -1.219 0.988 54 HA GLU 8 HA GLU 8 -9.211 -3.481 -0.546 55 HB2 GLU 8 HB2 GLU 8 -6.870 -1.606 -0.829 56 HB3 GLU 8 HB1 GLU 8 -7.515 -2.654 -2.077 57 HG2 GLU 8 HG2 GLU 8 -9.622 -1.377 -2.010 58 HG3 GLU 8 HG1 GLU 8 -8.895 -0.297 -0.818 59 H TYR 9 H TYR 9 -6.428 -2.600 1.363 60 HA TYR 9 HA TYR 9 -4.542 -4.501 0.805 61 HB2 TYR 9 HB2 TYR 9 -4.324 -2.517 2.250 62 HB3 TYR 9 HB1 TYR 9 -5.254 -3.342 3.482 63 HD1 TYR 9 HD1 TYR 9 -2.091 -3.082 1.794 64 HD2 TYR 9 HD2 TYR 9 -4.246 -5.101 4.796 65 HE1 TYR 9 HE1 TYR 9 -0.006 -3.838 2.702 66 HE2 TYR 9 HE2 TYR 9 -2.220 -5.929 5.766 67 HH TYR 9 HH TYR 9 0.867 -4.629 4.848 68 H GLU 10 H GLU 10 -6.933 -4.665 3.449 69 HA GLU 10 HA GLU 10 -6.256 -7.291 4.173 70 HB2 GLU 10 HB2 GLU 10 -8.733 -5.679 4.737 71 HB3 GLU 10 HB1 GLU 10 -8.374 -7.264 5.445 72 HG2 GLU 10 HG2 GLU 10 -6.665 -4.823 5.758 73 HG3 GLU 10 HG1 GLU 10 -7.873 -5.361 6.925 74 H VAL 11 H VAL 11 -8.562 -6.012 1.882 75 HA VAL 11 HA VAL 11 -9.889 -8.468 1.397 76 HB VAL 11 HB VAL 11 -9.638 -6.016 -0.396 77 HG11 VAL 11 HG11 VAL 11 -10.182 -8.005 -1.718 78 HG12 VAL 11 HG12 VAL 11 -11.562 -6.911 -1.618 79 HG13 VAL 11 3HG1 VAL 11 -11.516 -8.369 -0.625 80 HG21 VAL 11 HG21 VAL 11 -10.787 -5.569 1.701 81 HG22 VAL 11 HG22 VAL 11 -11.863 -6.938 1.418 82 HG23 VAL 11 HG23 VAL 11 -11.924 -5.536 0.351 83 H CYS 12 H CYS 12 -7.152 -6.848 -0.152 84 HA CYS 12 HA CYS 12 -6.458 -8.610 -2.167 85 HB2 CYS 12 HB2 CYS 12 -5.214 -6.584 -1.979 86 HB3 CYS 12 HB1 CYS 12 -4.793 -6.904 -0.304 87 H ARG 13 H ARG 13 -5.590 -8.698 1.228 88 HA ARG 13 HA ARG 13 -4.052 -11.063 1.127 89 HB2 ARG 13 HB2 ARG 13 -5.535 -9.884 3.485 90 HB3 ARG 13 HB1 ARG 13 -4.184 -11.009 3.573 91 HG2 ARG 13 HG2 ARG 13 -2.704 -9.344 2.623 92 HG3 ARG 13 HG1 ARG 13 -4.056 -8.241 2.404 93 HD2 ARG 13 HD2 ARG 13 -3.010 -7.483 4.337 94 HD3 ARG 13 HD1 ARG 13 -4.382 -8.409 4.924 95 HE ARG 13 HE ARG 13 -2.091 -10.039 4.780 96 HH11 ARG 13 HH11 ARG 13 -3.641 -7.553 6.795 97 HH12 ARG 13 HH12 ARG 13 -2.641 -7.857 8.138 98 HH21 ARG 13 HH21 ARG 13 -0.658 -10.353 6.599 99 HH22 ARG 13 HH22 ARG 13 -0.940 -9.472 8.038 100 H LEU 14 H LEU 14 -7.390 -10.387 2.036 101 HA LEU 14 HA LEU 14 -8.277 -12.893 2.814 102 HB2 LEU 14 HB2 LEU 14 -9.531 -10.883 3.194 103 HB3 LEU 14 HB1 LEU 14 -9.700 -10.620 1.478 104 HG LEU 14 HG LEU 14 -11.139 -12.603 1.322 105 HD11 LEU 14 HD11 LEU 14 -10.281 -13.856 3.242 106 HD12 LEU 14 HD12 LEU 14 -12.028 -13.642 3.316 107 HD13 LEU 14 HD13 LEU 14 -10.980 -12.652 4.330 108 HD21 LEU 14 HD21 LEU 14 -12.080 -10.390 1.577 109 HD22 LEU 14 HD22 LEU 14 -12.001 -10.543 3.332 110 HD23 LEU 14 HD23 LEU 14 -13.066 -11.598 2.397 111 H ARG 15 H ARG 15 -8.287 -11.445 -0.402 112 HA ARG 15 HA ARG 15 -9.585 -13.509 -1.772 113 HB2 ARG 15 HB2 ARG 15 -7.449 -11.621 -2.788 114 HB3 ARG 15 HB1 ARG 15 -8.415 -12.663 -3.819 115 HG2 ARG 15 HG2 ARG 15 -10.435 -11.487 -3.168 116 HG3 ARG 15 HG1 ARG 15 -9.514 -10.499 -2.034 117 HD2 ARG 15 HD2 ARG 15 -8.214 -9.593 -3.902 118 HD3 ARG 15 HD1 ARG 15 -9.168 -10.556 -5.031 119 HE ARG 15 HE ARG 15 -11.039 -9.177 -3.705 120 HH11 ARG 15 HH11 ARG 15 -8.078 -8.112 -5.336 121 HH12 ARG 15 HH12 ARG 15 -8.718 -6.601 -5.800 122 HH21 ARG 15 HH21 ARG 15 -11.900 -7.024 -4.346 123 HH22 ARG 15 HH22 ARG 15 -10.868 -5.992 -5.227 124 H CYS 16 H CYS 16 -6.166 -13.026 -1.119 125 HA CYS 16 HA CYS 16 -5.428 -15.406 -2.451 126 HB2 CYS 16 HB2 CYS 16 -3.888 -13.613 -0.603 127 HB3 CYS 16 HB1 CYS 16 -3.198 -14.992 -1.461 128 H GLN 17 H GLN 17 -6.196 -14.662 0.907 129 HA GLN 17 HA GLN 17 -5.161 -17.030 2.036 130 HB2 GLN 17 HB2 GLN 17 -7.575 -15.445 2.945 131 HB3 GLN 17 HB1 GLN 17 -6.775 -16.688 3.886 132 HG2 GLN 17 HG2 GLN 17 -5.651 -14.019 3.066 133 HG3 GLN 17 HG1 GLN 17 -6.133 -14.520 4.682 134 HE21 GLN 17 1HE2 GLN 17 -4.808 -15.953 5.805 135 HE22 GLN 17 2HE2 GLN 17 -3.165 -16.226 5.351 136 H VAL 18 H VAL 18 -8.061 -16.395 0.277 137 HA VAL 18 HA VAL 18 -9.177 -19.006 0.912 138 HB VAL 18 HB VAL 18 -10.283 -16.727 -0.755 139 HG11 VAL 18 HG11 VAL 18 -11.189 -18.870 -1.504 140 HG12 VAL 18 HG12 VAL 18 -12.418 -17.899 -0.696 141 HG13 VAL 18 3HG1 VAL 18 -11.666 -19.250 0.151 142 HG21 VAL 18 HG21 VAL 18 -10.132 -16.162 1.594 143 HG22 VAL 18 HG22 VAL 18 -10.947 -17.660 2.034 144 HG23 VAL 18 HG23 VAL 18 -11.821 -16.410 1.149 145 H ALA 19 H ALA 19 -8.077 -17.201 -1.972 146 HA ALA 19 HA ALA 19 -8.629 -19.438 -3.686 147 HB1 ALA 19 HB1 ALA 19 -9.001 -17.149 -4.448 148 HB2 ALA 19 HB2 ALA 19 -7.871 -18.014 -5.496 149 HB3 ALA 19 HB3 ALA 19 -7.271 -16.839 -4.325 150 H GLU 20 H GLU 20 -5.635 -17.843 -2.567 151 HA GLU 20 HA GLU 20 -4.063 -19.628 -4.151 152 HB2 GLU 20 HB2 GLU 20 -3.169 -17.726 -1.978 153 HB3 GLU 20 HB1 GLU 20 -2.116 -18.570 -3.101 154 HG2 GLU 20 HG2 GLU 20 -4.135 -16.444 -3.776 155 HG3 GLU 20 HG1 GLU 20 -2.384 -16.273 -3.778 156 H ARG 21 H ARG 21 -3.442 -21.583 -3.557 157 HA ARG 21 HA ARG 21 -4.004 -22.375 -0.819 158 HB2 ARG 21 HB2 ARG 21 -3.415 -24.066 -3.235 159 HB3 ARG 21 HB1 ARG 21 -3.680 -24.723 -1.627 160 HG2 ARG 21 HG2 ARG 21 -5.910 -23.672 -1.612 161 HG3 ARG 21 HG1 ARG 21 -5.640 -23.144 -3.272 162 HD2 ARG 21 HD2 ARG 21 -6.966 -25.154 -3.224 163 HD3 ARG 21 HD1 ARG 21 -5.395 -25.497 -3.955 164 HE ARG 21 HE ARG 21 -5.051 -26.140 -1.347 165 HH11 ARG 21 HH11 ARG 21 -7.454 -27.111 -3.759 166 HH12 ARG 21 HH12 ARG 21 -7.736 -28.645 -3.073 167 HH21 ARG 21 HH21 ARG 21 -5.426 -28.268 -0.408 168 HH22 ARG 21 HH22 ARG 21 -6.570 -29.299 -1.098 169 H GLY 22 H GLY 22 -1.507 -21.189 -2.281 170 HA2 GLY 22 HA2 GLY 22 0.420 -22.741 -0.678 171 HA3 GLY 22 HA1 GLY 22 0.855 -21.667 -2.011 172 H VAL 23 H VAL 23 1.516 -21.766 0.967 173 HA VAL 23 HA VAL 23 0.250 -19.437 2.036 174 HB VAL 23 HB VAL 23 2.696 -20.900 3.093 175 HG11 VAL 23 HG11 VAL 23 2.451 -18.656 4.042 176 HG12 VAL 23 HG12 VAL 23 2.103 -19.887 5.256 177 HG13 VAL 23 3HG1 VAL 23 0.783 -19.015 4.480 178 HG21 VAL 23 HG21 VAL 23 -0.219 -21.258 3.785 179 HG22 VAL 23 HG22 VAL 23 1.129 -22.055 4.593 180 HG23 VAL 23 HG23 VAL 23 0.787 -22.399 2.897 181 H GLU 24 H GLU 24 3.236 -20.168 0.379 182 HA GLU 24 HA GLU 24 4.524 -17.729 0.859 183 HB2 GLU 24 HB2 GLU 24 5.876 -18.166 -1.125 184 HB3 GLU 24 HB1 GLU 24 5.732 -19.617 -0.151 185 HG2 GLU 24 HG2 GLU 24 4.263 -20.627 -1.695 186 HG3 GLU 24 HG1 GLU 24 3.969 -19.098 -2.521 187 H GLN 25 H GLN 25 2.140 -18.699 -1.474 188 HA GLN 25 HA GLN 25 2.251 -16.387 -3.097 189 HB2 GLN 25 HB2 GLN 25 0.005 -18.358 -2.670 190 HB3 GLN 25 HB1 GLN 25 0.068 -17.164 -3.962 191 HG2 GLN 25 HG2 GLN 25 1.992 -19.445 -3.556 192 HG3 GLN 25 HG1 GLN 25 0.714 -19.370 -4.762 193 HE21 GLN 25 1HE2 GLN 25 3.601 -19.653 -5.115 194 HE22 GLN 25 2HE2 GLN 25 4.068 -18.319 -6.102 195 H GLN 26 H GLN 26 0.195 -17.403 -0.454 196 HA GLN 26 HA GLN 26 -1.440 -15.121 -0.210 197 HB2 GLN 26 HB2 GLN 26 -0.417 -17.046 1.896 198 HB3 GLN 26 HB1 GLN 26 -1.724 -15.895 2.126 199 HG2 GLN 26 HG2 GLN 26 -3.118 -17.046 0.571 200 HG3 GLN 26 HG1 GLN 26 -1.788 -18.086 0.070 201 HE21 GLN 26 1HE2 GLN 26 -3.033 -19.894 0.582 202 HE22 GLN 26 2HE2 GLN 26 -3.257 -20.435 2.206 203 H ARG 27 H ARG 27 1.720 -15.846 1.217 204 HA ARG 27 HA ARG 27 1.929 -13.393 2.618 205 HB2 ARG 27 HB2 ARG 27 4.068 -15.314 1.702 206 HB3 ARG 27 HB1 ARG 27 4.396 -13.895 2.679 207 HG2 ARG 27 HG2 ARG 27 2.665 -16.234 3.466 208 HG3 ARG 27 HG1 ARG 27 4.296 -15.898 4.052 209 HD2 ARG 27 HD2 ARG 27 3.461 -13.741 4.966 210 HD3 ARG 27 HD1 ARG 27 1.834 -14.210 4.483 211 HE ARG 27 HE ARG 27 3.235 -16.068 6.176 212 HH11 ARG 27 HH11 ARG 27 0.806 -13.487 5.972 213 HH12 ARG 27 HH12 ARG 27 0.255 -13.696 7.568 214 HH21 ARG 27 HH21 ARG 27 2.431 -16.370 8.352 215 HH22 ARG 27 HH22 ARG 27 1.184 -15.361 8.938 216 H LYS 28 H LYS 28 3.057 -14.398 -0.577 217 HA LYS 28 HA LYS 28 4.349 -11.990 -1.203 218 HB2 LYS 28 HB2 LYS 28 3.154 -14.115 -2.982 219 HB3 LYS 28 HB1 LYS 28 4.061 -12.740 -3.607 220 HG2 LYS 28 HG2 LYS 28 6.034 -13.421 -2.447 221 HG3 LYS 28 HG1 LYS 28 5.149 -14.675 -1.586 222 HD2 LYS 28 HD2 LYS 28 4.779 -15.867 -3.683 223 HD3 LYS 28 HD1 LYS 28 5.633 -14.592 -4.563 224 HE2 LYS 28 HE2 LYS 28 7.658 -15.055 -3.357 225 HE3 LYS 28 HE1 LYS 28 6.839 -16.248 -2.351 226 HZ1 LYS 28 HZ1 LYS 28 6.590 -17.668 -4.248 227 HZ2 LYS 28 HZ2 LYS 28 8.198 -17.184 -4.173 228 HZ3 LYS 28 HZ3 LYS 28 7.161 -16.466 -5.287 229 H CYS 29 H CYS 29 1.033 -12.982 -1.514 230 HA CYS 29 HA CYS 29 0.002 -10.767 -2.841 231 HB2 CYS 29 HB2 CYS 29 -1.096 -12.621 -0.774 232 HB3 CYS 29 HB1 CYS 29 -2.133 -11.384 -1.427 233 H GLU 30 H GLU 30 0.611 -11.258 0.607 234 HA GLU 30 HA GLU 30 -0.306 -8.747 1.504 235 HB2 GLU 30 HB2 GLU 30 1.834 -10.552 2.658 236 HB3 GLU 30 HB1 GLU 30 1.072 -9.211 3.501 237 HG2 GLU 30 HG2 GLU 30 -1.053 -10.328 3.433 238 HG3 GLU 30 HG1 GLU 30 -0.362 -11.625 2.467 239 H GLN 31 H GLN 31 2.865 -9.964 0.644 240 HA GLN 31 HA GLN 31 4.427 -7.713 1.043 241 HB2 GLN 31 HB2 GLN 31 4.693 -9.862 -1.055 242 HB3 GLN 31 HB1 GLN 31 5.923 -8.674 -0.669 243 HG2 GLN 31 HG2 GLN 31 6.245 -9.576 1.503 244 HG3 GLN 31 HG1 GLN 31 4.833 -10.619 1.339 245 HE21 GLN 31 1HE2 GLN 31 7.009 -10.155 -1.335 246 HE22 GLN 31 2HE2 GLN 31 7.725 -11.709 -1.305 247 H VAL 32 H VAL 32 2.990 -8.759 -2.071 248 HA VAL 32 HA VAL 32 3.807 -6.513 -3.520 249 HB VAL 32 HB VAL 32 1.495 -8.409 -4.092 250 HG11 VAL 32 HG11 VAL 32 1.652 -7.642 -6.429 251 HG12 VAL 32 HG12 VAL 32 2.826 -6.418 -5.941 252 HG13 VAL 32 3HG1 VAL 32 1.171 -6.345 -5.338 253 HG21 VAL 32 HG21 VAL 32 3.067 -9.451 -5.664 254 HG22 VAL 32 HG22 VAL 32 3.661 -9.507 -4.004 255 HG23 VAL 32 HG23 VAL 32 4.320 -8.327 -5.138 256 H CYS 33 H CYS 33 0.793 -7.055 -1.707 257 HA CYS 33 HA CYS 33 -0.203 -4.552 -2.603 258 HB2 CYS 33 HB2 CYS 33 -1.214 -6.455 -0.484 259 HB3 CYS 33 HB1 CYS 33 -1.998 -4.908 -0.811 260 H GLU 34 H GLU 34 1.721 -5.539 0.120 261 HA GLU 34 HA GLU 34 1.475 -3.138 1.609 262 HB2 GLU 34 HB2 GLU 34 2.383 -5.297 2.506 263 HB3 GLU 34 HB1 GLU 34 3.812 -5.059 1.514 264 HG2 GLU 34 HG2 GLU 34 4.248 -2.950 2.735 265 HG3 GLU 34 HG1 GLU 34 2.880 -3.319 3.782 266 H GLU 35 H GLU 35 3.643 -4.199 -0.959 267 HA GLU 35 HA GLU 35 5.384 -2.010 -0.992 268 HB2 GLU 35 HB2 GLU 35 4.425 -3.668 -3.330 269 HB3 GLU 35 HB1 GLU 35 5.811 -2.591 -3.361 270 HG2 GLU 35 HG2 GLU 35 6.898 -3.966 -1.645 271 HG3 GLU 35 HG1 GLU 35 5.512 -5.055 -1.662 272 H ARG 36 H ARG 36 2.153 -2.333 -2.159 273 HA ARG 36 HA ARG 36 2.234 0.113 -3.684 274 HB2 ARG 36 HB2 ARG 36 0.805 -1.866 -4.299 275 HB3 ARG 36 HB1 ARG 36 -0.181 -1.544 -2.885 276 HG2 ARG 36 HG2 ARG 36 0.189 0.538 -5.021 277 HG3 ARG 36 HG1 ARG 36 -0.982 -0.758 -5.213 278 HD2 ARG 36 HD2 ARG 36 -0.935 1.114 -2.850 279 HD3 ARG 36 HD1 ARG 36 -1.881 1.415 -4.306 280 HE ARG 36 HE ARG 36 -2.373 -1.152 -3.118 281 HH11 ARG 36 HH11 ARG 36 -3.212 2.283 -2.896 282 HH12 ARG 36 HH12 ARG 36 -4.809 2.018 -2.416 283 HH21 ARG 36 HH21 ARG 36 -4.600 -1.514 -2.348 284 HH22 ARG 36 HH22 ARG 36 -5.628 -0.156 -2.149 285 H LEU 37 H LEU 37 1.089 -0.953 -0.527 286 HA LEU 37 HA LEU 37 -0.010 1.584 0.145 287 HB2 LEU 37 HB2 LEU 37 0.467 -0.899 1.702 288 HB3 LEU 37 HB1 LEU 37 0.246 0.598 2.581 289 HG LEU 37 HG LEU 37 -1.881 0.881 1.291 290 HD11 LEU 37 HD11 LEU 37 -1.712 -0.507 -0.513 291 HD12 LEU 37 HD12 LEU 37 -2.981 -1.212 0.499 292 HD13 LEU 37 HD13 LEU 37 -1.355 -1.911 0.469 293 HD21 LEU 37 HD21 LEU 37 -1.890 0.322 3.618 294 HD22 LEU 37 HD22 LEU 37 -1.664 -1.386 3.244 295 HD23 LEU 37 HD23 LEU 37 -3.163 -0.574 2.790 296 H ARG 38 H ARG 38 3.128 0.395 0.137 297 HA ARG 38 HA ARG 38 4.493 1.710 2.124 298 HB2 ARG 38 HB2 ARG 38 5.399 0.201 0.283 299 HB3 ARG 38 HB1 ARG 38 5.428 1.634 -0.733 300 HG2 ARG 38 HG2 ARG 38 7.612 1.380 0.091 301 HG3 ARG 38 HG1 ARG 38 6.897 2.690 1.038 302 HD2 ARG 38 HD2 ARG 38 8.076 1.215 2.525 303 HD3 ARG 38 HD1 ARG 38 6.344 1.019 2.806 304 HE ARG 38 HE ARG 38 7.769 -0.789 1.004 305 HH11 ARG 38 HH11 ARG 38 5.693 -0.390 3.881 306 HH12 ARG 38 HH12 ARG 38 5.645 -2.059 4.177 307 HH21 ARG 38 HH21 ARG 38 7.573 -3.101 1.444 308 HH22 ARG 38 HH22 ARG 38 6.654 -3.590 2.782 309 H GLU 39 H GLU 39 3.285 2.988 -0.904 310 HA GLU 39 HA GLU 39 4.402 5.556 -0.984 311 HB2 GLU 39 HB2 GLU 39 1.640 4.747 -1.897 312 HB3 GLU 39 HB1 GLU 39 2.577 6.109 -2.476 313 HG2 GLU 39 HG2 GLU 39 3.268 3.203 -2.878 314 HG3 GLU 39 HG1 GLU 39 2.540 4.266 -4.075 315 H ARG 40 H ARG 40 1.750 4.243 0.838 316 HA ARG 40 HA ARG 40 0.751 6.864 1.628 317 HB2 ARG 40 HB2 ARG 40 -0.266 4.079 2.194 318 HB3 ARG 40 HB1 ARG 40 -1.053 5.548 2.738 319 HG2 ARG 40 HG2 ARG 40 -0.615 4.722 -0.127 320 HG3 ARG 40 HG1 ARG 40 -2.143 4.650 0.756 321 HD2 ARG 40 HD2 ARG 40 -2.101 7.073 1.033 322 HD3 ARG 40 HD1 ARG 40 -0.559 7.151 0.189 323 HE ARG 40 HE ARG 40 -2.650 5.915 -1.309 324 HH11 ARG 40 HH11 ARG 40 -1.088 8.986 -0.452 325 HH12 ARG 40 HH12 ARG 40 -1.631 9.825 -1.820 326 HH21 ARG 40 HH21 ARG 40 -3.392 7.045 -3.197 327 HH22 ARG 40 HH22 ARG 40 -3.005 8.686 -3.440 328 H GLU 41 H GLU 41 2.638 4.240 2.832 329 HA GLU 41 HA GLU 41 2.348 4.881 5.606 330 HB2 GLU 41 HB2 GLU 41 4.578 3.358 4.267 331 HB3 GLU 41 HB1 GLU 41 4.160 3.332 5.970 332 HG2 GLU 41 HG2 GLU 41 2.013 2.285 5.399 333 HG3 GLU 41 HG1 GLU 41 2.503 2.264 3.705 334 H GLN 42 H GLN 42 4.715 5.558 3.095 335 HA GLN 42 HA GLN 42 6.201 7.275 4.948 336 HB2 GLN 42 HB2 GLN 42 6.942 6.242 2.207 337 HB3 GLN 42 HB1 GLN 42 7.981 7.189 3.261 338 HG2 GLN 42 HG2 GLN 42 8.005 5.399 4.895 339 HG3 GLN 42 HG1 GLN 42 6.894 4.457 3.904 340 HE21 GLN 42 1HE2 GLN 42 10.166 5.604 4.236 341 HE22 GLN 42 2HE2 GLN 42 10.823 4.542 3.039 342 H GLY 43 H GLY 43 3.622 7.795 3.374 343 HA2 GLY 43 HA2 GLY 43 4.418 10.422 2.389 344 HA3 GLY 43 HA1 GLY 43 3.555 9.357 1.287 345 H ARG 44 H ARG 44 1.787 10.684 1.152 346 HA ARG 44 HA ARG 44 0.369 11.444 3.546 347 HB2 ARG 44 HB2 ARG 44 -0.351 11.809 0.635 348 HB3 ARG 44 HB1 ARG 44 -1.249 12.476 1.989 349 HG2 ARG 44 HG2 ARG 44 0.664 13.804 2.642 350 HG3 ARG 44 HG1 ARG 44 1.613 13.111 1.331 351 HD2 ARG 44 HD2 ARG 44 0.104 14.072 -0.297 352 HD3 ARG 44 HD1 ARG 44 -0.904 14.730 0.992 353 HE ARG 44 HE ARG 44 1.665 15.635 1.413 354 HH11 ARG 44 HH11 ARG 44 -0.813 16.050 -1.084 355 HH12 ARG 44 HH12 ARG 44 -0.294 17.631 -1.485 356 HH21 ARG 44 HH21 ARG 44 2.334 17.756 0.848 357 HH22 ARG 44 HH22 ARG 44 1.507 18.616 -0.393 358 H GLY 45 H GLY 45 -0.376 9.738 4.509 359 HA2 GLY 45 HA2 GLY 45 -1.494 7.495 3.187 360 HA3 GLY 45 HA1 GLY 45 -1.503 7.795 4.919 361 H GLU 46 H GLU 46 -2.854 10.173 5.022 362 HA GLU 46 HA GLU 46 -4.891 11.010 5.306 363 HB2 GLU 46 HB2 GLU 46 -5.374 9.838 2.597 364 HB3 GLU 46 HB1 GLU 46 -6.456 10.973 3.393 365 HG2 GLU 46 HG2 GLU 46 -4.574 12.603 3.455 366 HG3 GLU 46 HG1 GLU 46 -3.631 11.466 2.493 367 H ASP 47 H ASP 47 -5.795 8.176 3.639 368 HA ASP 47 HA ASP 47 -8.054 7.572 5.282 369 HB2 ASP 47 HB2 ASP 47 -6.464 5.808 3.416 370 HB3 ASP 47 HB1 ASP 47 -8.000 5.352 4.137 371 H VAL 48 H VAL 48 -4.737 6.574 5.154 372 HA VAL 48 HA VAL 48 -5.147 4.945 7.532 373 HB VAL 48 HB VAL 48 -2.976 3.868 7.044 374 HG11 VAL 48 HG11 VAL 48 -4.989 2.805 6.274 375 HG12 VAL 48 HG12 VAL 48 -3.718 2.576 5.068 376 HG13 VAL 48 3HG1 VAL 48 -4.984 3.782 4.811 377 HG21 VAL 48 HG21 VAL 48 -1.909 4.174 4.845 378 HG22 VAL 48 HG22 VAL 48 -1.889 5.662 5.792 379 HG23 VAL 48 HG23 VAL 48 -3.052 5.468 4.481 380 H ASP 49 H ASP 49 -3.752 5.133 9.279 381 HA ASP 49 HA ASP 49 -1.962 7.422 9.386 382 HB2 ASP 49 HB2 ASP 49 -4.039 8.306 10.297 383 HB3 ASP 49 HB1 ASP 49 -4.221 6.901 11.340 Start of MODEL 4 1 H PCA 1 H PGL 1 -13.177 6.696 8.259 2 HA PCA 1 HA PGL 1 -14.502 8.232 6.614 3 HB2 PCA 1 HB1 PGL 1 -13.391 10.171 6.169 4 HB3 PCA 1 HB2 PGL 1 -12.026 9.237 5.497 5 HG2 PCA 1 HG1 PGL 1 -12.153 10.597 8.039 6 HG3 PCA 1 HG2 PGL 1 -10.814 9.594 7.382 7 H ARG 2 H ARG 2 -13.842 8.219 4.155 8 HA ARG 2 HA ARG 2 -13.184 5.462 3.590 9 HB2 ARG 2 HB2 ARG 2 -13.837 6.005 1.272 10 HB3 ARG 2 HB1 ARG 2 -15.077 6.474 2.418 11 HG2 ARG 2 HG2 ARG 2 -14.173 8.825 2.266 12 HG3 ARG 2 HG1 ARG 2 -13.158 8.254 0.945 13 HD2 ARG 2 HD2 ARG 2 -15.211 9.258 0.083 14 HD3 ARG 2 HD1 ARG 2 -15.132 7.535 -0.291 15 HE ARG 2 HE ARG 2 -16.592 8.364 2.088 16 HH11 ARG 2 HH11 ARG 2 -16.796 7.311 -1.296 17 HH12 ARG 2 HH12 ARG 2 -18.358 6.675 -1.158 18 HH21 ARG 2 HH21 ARG 2 -18.790 7.479 2.270 19 HH22 ARG 2 HH22 ARG 2 -19.510 6.767 0.910 20 H GLY 3 H GLY 3 -11.698 5.123 1.558 21 HA2 GLY 3 HA2 GLY 3 -9.637 5.504 0.542 22 HA3 GLY 3 HA1 GLY 3 -9.542 7.034 1.400 23 H SER 4 H SER 4 -10.199 4.027 2.969 24 HA SER 4 HA SER 4 -8.012 4.444 4.786 25 HB2 SER 4 HB2 SER 4 -9.927 2.127 4.732 26 HB3 SER 4 HB1 SER 4 -9.135 2.884 6.117 27 HG SER 4 HG SER 4 -10.409 4.785 5.641 28 HA PRO 5 HA PRO 5 -5.416 1.905 2.039 29 HB2 PRO 5 HB2 PRO 5 -3.394 1.535 3.914 30 HB3 PRO 5 HB1 PRO 5 -3.504 2.890 2.789 31 HG2 PRO 5 HG2 PRO 5 -4.317 2.733 5.657 32 HG3 PRO 5 HG1 PRO 5 -3.551 4.070 4.782 33 HD2 PRO 5 HD2 PRO 5 -6.142 4.110 5.377 34 HD3 PRO 5 HD1 PRO 5 -5.559 4.756 3.830 35 H ARG 6 H ARG 6 -6.026 0.963 5.413 36 HA ARG 6 HA ARG 6 -5.189 -1.718 5.082 37 HB2 ARG 6 HB2 ARG 6 -6.935 -0.464 7.178 38 HB3 ARG 6 HB1 ARG 6 -6.478 -2.155 7.191 39 HG2 ARG 6 HG2 ARG 6 -4.157 -1.565 7.407 40 HG3 ARG 6 HG1 ARG 6 -4.557 0.153 7.276 41 HD2 ARG 6 HD2 ARG 6 -5.597 -1.691 9.429 42 HD3 ARG 6 HD1 ARG 6 -4.222 -0.609 9.622 43 HE ARG 6 HE ARG 6 -5.699 1.233 9.223 44 HH11 ARG 6 HH11 ARG 6 -7.314 -1.822 10.065 45 HH12 ARG 6 HH12 ARG 6 -8.683 -1.085 10.747 46 HH21 ARG 6 HH21 ARG 6 -7.612 2.249 10.215 47 HH22 ARG 6 HH22 ARG 6 -8.841 1.271 10.859 48 H ALA 7 H ALA 7 -8.215 -0.130 4.497 49 HA ALA 7 HA ALA 7 -9.929 -2.350 4.595 50 HB1 ALA 7 HB1 ALA 7 -10.144 0.116 2.880 51 HB2 ALA 7 HB2 ALA 7 -10.765 -0.056 4.524 52 HB3 ALA 7 HB3 ALA 7 -11.447 -1.021 3.211 53 H GLU 8 H GLU 8 -8.473 -0.795 1.737 54 HA GLU 8 HA GLU 8 -9.120 -2.877 -0.030 55 HB2 GLU 8 HB2 GLU 8 -7.128 -0.641 -0.150 56 HB3 GLU 8 HB1 GLU 8 -7.241 -1.826 -1.433 57 HG2 GLU 8 HG2 GLU 8 -8.455 0.144 -2.049 58 HG3 GLU 8 HG1 GLU 8 -9.584 -1.180 -1.787 59 H TYR 9 H TYR 9 -6.366 -2.278 2.018 60 HA TYR 9 HA TYR 9 -4.507 -4.113 1.060 61 HB2 TYR 9 HB2 TYR 9 -4.078 -2.450 2.822 62 HB3 TYR 9 HB1 TYR 9 -5.129 -3.348 3.901 63 HD1 TYR 9 HD1 TYR 9 -1.873 -3.268 2.281 64 HD2 TYR 9 HD2 TYR 9 -4.358 -5.366 4.995 65 HE1 TYR 9 HE1 TYR 9 0.070 -4.457 3.091 66 HE2 TYR 9 HE2 TYR 9 -2.453 -6.603 5.828 67 HH TYR 9 HH TYR 9 0.762 -5.649 5.151 68 H GLU 10 H GLU 10 -7.006 -4.554 3.544 69 HA GLU 10 HA GLU 10 -6.443 -7.286 3.868 70 HB2 GLU 10 HB2 GLU 10 -8.862 -5.690 4.679 71 HB3 GLU 10 HB1 GLU 10 -8.566 -7.371 5.143 72 HG2 GLU 10 HG2 GLU 10 -6.540 -6.644 6.318 73 HG3 GLU 10 HG1 GLU 10 -6.907 -4.974 5.880 74 H VAL 11 H VAL 11 -8.687 -5.580 1.739 75 HA VAL 11 HA VAL 11 -10.100 -7.895 0.857 76 HB VAL 11 HB VAL 11 -9.537 -5.346 -0.722 77 HG11 VAL 11 HG11 VAL 11 -11.480 -5.978 -2.095 78 HG12 VAL 11 HG12 VAL 11 -11.603 -7.496 -1.206 79 HG13 VAL 11 3HG1 VAL 11 -10.184 -7.171 -2.201 80 HG21 VAL 11 HG21 VAL 11 -10.761 -4.857 1.306 81 HG22 VAL 11 HG22 VAL 11 -11.931 -6.123 0.934 82 HG23 VAL 11 HG23 VAL 11 -11.825 -4.691 -0.091 83 H CYS 12 H CYS 12 -7.227 -6.242 -0.258 84 HA CYS 12 HA CYS 12 -6.594 -7.755 -2.484 85 HB2 CYS 12 HB2 CYS 12 -5.500 -5.619 -1.837 86 HB3 CYS 12 HB1 CYS 12 -4.711 -6.443 -0.504 87 H ARG 13 H ARG 13 -5.748 -8.311 0.922 88 HA ARG 13 HA ARG 13 -4.259 -10.688 0.452 89 HB2 ARG 13 HB2 ARG 13 -5.781 -9.994 2.964 90 HB3 ARG 13 HB1 ARG 13 -4.496 -11.175 2.821 91 HG2 ARG 13 HG2 ARG 13 -2.977 -9.266 2.215 92 HG3 ARG 13 HG1 ARG 13 -4.295 -8.186 2.675 93 HD2 ARG 13 HD2 ARG 13 -2.898 -10.203 4.443 94 HD3 ARG 13 HD1 ARG 13 -2.813 -8.451 4.554 95 HE ARG 13 HE ARG 13 -5.473 -9.127 4.838 96 HH11 ARG 13 HH11 ARG 13 -2.506 -10.156 6.505 97 HH12 ARG 13 HH12 ARG 13 -3.205 -10.100 8.048 98 HH21 ARG 13 HH21 ARG 13 -6.451 -9.178 6.981 99 HH22 ARG 13 HH22 ARG 13 -5.481 -9.553 8.322 100 H LEU 14 H LEU 14 -7.620 -10.061 1.308 101 HA LEU 14 HA LEU 14 -8.571 -12.613 1.764 102 HB2 LEU 14 HB2 LEU 14 -9.832 -10.564 2.194 103 HB3 LEU 14 HB1 LEU 14 -9.990 -10.288 0.475 104 HG LEU 14 HG LEU 14 -11.360 -12.348 0.303 105 HD11 LEU 14 HD11 LEU 14 -11.195 -12.336 3.310 106 HD12 LEU 14 HD12 LEU 14 -10.496 -13.541 2.230 107 HD13 LEU 14 HD13 LEU 14 -12.247 -13.364 2.336 108 HD21 LEU 14 HD21 LEU 14 -12.341 -10.287 2.271 109 HD22 LEU 14 HD22 LEU 14 -13.354 -11.405 1.358 110 HD23 LEU 14 HD23 LEU 14 -12.419 -10.170 0.512 111 H ARG 15 H ARG 15 -8.312 -10.902 -1.307 112 HA ARG 15 HA ARG 15 -9.522 -12.790 -2.988 113 HB2 ARG 15 HB2 ARG 15 -7.158 -11.034 -3.666 114 HB3 ARG 15 HB1 ARG 15 -8.234 -11.810 -4.816 115 HG2 ARG 15 HG2 ARG 15 -10.097 -10.454 -3.931 116 HG3 ARG 15 HG1 ARG 15 -8.952 -9.638 -2.866 117 HD2 ARG 15 HD2 ARG 15 -8.906 -9.661 -5.878 118 HD3 ARG 15 HD1 ARG 15 -9.341 -8.307 -4.835 119 HE ARG 15 HE ARG 15 -6.866 -8.872 -4.016 120 HH11 ARG 15 HH11 ARG 15 -8.191 -8.348 -7.260 121 HH12 ARG 15 HH12 ARG 15 -6.758 -7.699 -7.903 122 HH21 ARG 15 HH21 ARG 15 -4.851 -7.924 -4.935 123 HH22 ARG 15 HH22 ARG 15 -4.855 -7.454 -6.567 124 H CYS 16 H CYS 16 -6.134 -12.488 -2.006 125 HA CYS 16 HA CYS 16 -5.293 -14.789 -3.415 126 HB2 CYS 16 HB2 CYS 16 -4.008 -13.154 -1.261 127 HB3 CYS 16 HB1 CYS 16 -3.269 -14.624 -1.877 128 H GLN 17 H GLN 17 -6.497 -14.275 -0.165 129 HA GLN 17 HA GLN 17 -5.554 -16.707 0.870 130 HB2 GLN 17 HB2 GLN 17 -7.851 -14.988 1.764 131 HB3 GLN 17 HB1 GLN 17 -7.281 -16.396 2.653 132 HG2 GLN 17 HG2 GLN 17 -5.076 -15.376 2.860 133 HG3 GLN 17 HG1 GLN 17 -5.651 -13.965 1.978 134 HE21 GLN 17 1HE2 GLN 17 -7.022 -12.553 2.979 135 HE22 GLN 17 2HE2 GLN 17 -7.254 -12.520 4.680 136 H VAL 18 H VAL 18 -8.408 -16.010 -0.964 137 HA VAL 18 HA VAL 18 -9.305 -18.720 -0.510 138 HB VAL 18 HB VAL 18 -10.991 -16.952 -0.498 139 HG11 VAL 18 HG11 VAL 18 -10.020 -15.441 -2.040 140 HG12 VAL 18 HG12 VAL 18 -11.667 -15.844 -2.564 141 HG13 VAL 18 3HG1 VAL 18 -10.263 -16.584 -3.358 142 HG21 VAL 18 HG21 VAL 18 -12.637 -17.983 -2.013 143 HG22 VAL 18 HG22 VAL 18 -11.729 -19.178 -1.087 144 HG23 VAL 18 HG23 VAL 18 -11.335 -18.891 -2.781 145 H ALA 19 H ALA 19 -7.629 -16.929 -2.967 146 HA ALA 19 HA ALA 19 -7.999 -18.988 -4.976 147 HB1 ALA 19 HB1 ALA 19 -7.827 -16.633 -5.648 148 HB2 ALA 19 HB2 ALA 19 -6.552 -17.607 -6.380 149 HB3 ALA 19 HB3 ALA 19 -6.189 -16.572 -5.001 150 H GLU 20 H GLU 20 -5.364 -17.776 -2.988 151 HA GLU 20 HA GLU 20 -3.592 -19.969 -3.771 152 HB2 GLU 20 HB2 GLU 20 -3.068 -17.580 -1.988 153 HB3 GLU 20 HB1 GLU 20 -1.881 -18.678 -2.662 154 HG2 GLU 20 HG2 GLU 20 -3.559 -16.738 -4.237 155 HG3 GLU 20 HG1 GLU 20 -1.887 -16.481 -3.747 156 H ARG 21 H ARG 21 -3.669 -21.699 -2.372 157 HA ARG 21 HA ARG 21 -4.450 -21.066 0.369 158 HB2 ARG 21 HB2 ARG 21 -4.555 -23.703 -1.085 159 HB3 ARG 21 HB1 ARG 21 -4.878 -23.521 0.635 160 HG2 ARG 21 HG2 ARG 21 -6.737 -22.038 0.123 161 HG3 ARG 21 HG1 ARG 21 -6.420 -22.227 -1.598 162 HD2 ARG 21 HD2 ARG 21 -8.208 -23.708 -0.972 163 HD3 ARG 21 HD1 ARG 21 -6.772 -24.659 -1.335 164 HE ARG 21 HE ARG 21 -6.797 -24.144 1.397 165 HH11 ARG 21 HH11 ARG 21 -8.613 -26.015 -1.014 166 HH12 ARG 21 HH12 ARG 21 -9.177 -27.167 0.105 167 HH21 ARG 21 HH21 ARG 21 -7.618 -25.770 2.950 168 HH22 ARG 21 HH22 ARG 21 -8.624 -27.013 2.353 169 H GLY 22 H GLY 22 -1.888 -21.316 -1.348 170 HA2 GLY 22 HA2 GLY 22 -0.186 -22.857 0.378 171 HA3 GLY 22 HA1 GLY 22 0.342 -21.793 -0.927 172 H VAL 23 H VAL 23 1.127 -22.122 1.928 173 HA VAL 23 HA VAL 23 0.240 -19.880 3.390 174 HB VAL 23 HB VAL 23 2.737 -21.543 3.773 175 HG11 VAL 23 HG11 VAL 23 2.822 -20.647 6.051 176 HG12 VAL 23 HG12 VAL 23 1.434 -19.623 5.709 177 HG13 VAL 23 3HG1 VAL 23 2.958 -19.344 4.869 178 HG21 VAL 23 HG21 VAL 23 0.041 -21.670 5.117 179 HG22 VAL 23 HG22 VAL 23 1.441 -22.660 5.528 180 HG23 VAL 23 HG23 VAL 23 0.676 -22.825 3.948 181 H GLU 24 H GLU 24 3.333 -20.457 1.703 182 HA GLU 24 HA GLU 24 4.305 -17.851 2.123 183 HB2 GLU 24 HB2 GLU 24 5.945 -18.323 0.382 184 HB3 GLU 24 HB1 GLU 24 5.792 -19.682 1.490 185 HG2 GLU 24 HG2 GLU 24 4.519 -20.912 -0.119 186 HG3 GLU 24 HG1 GLU 24 4.450 -19.519 -1.196 187 H GLN 25 H GLN 25 2.218 -19.204 -0.215 188 HA GLN 25 HA GLN 25 2.381 -17.226 -2.227 189 HB2 GLN 25 HB2 GLN 25 0.041 -19.018 -1.558 190 HB3 GLN 25 HB1 GLN 25 0.310 -18.192 -3.091 191 HG2 GLN 25 HG2 GLN 25 2.299 -19.523 -3.490 192 HG3 GLN 25 HG1 GLN 25 2.122 -20.291 -1.921 193 HE21 GLN 25 1HE2 GLN 25 -0.491 -19.602 -4.239 194 HE22 GLN 25 2HE2 GLN 25 -0.876 -21.264 -4.460 195 H GLN 26 H GLN 26 0.056 -17.704 0.431 196 HA GLN 26 HA GLN 26 -1.262 -15.231 0.023 197 HB2 GLN 26 HB2 GLN 26 -1.080 -17.029 2.432 198 HB3 GLN 26 HB1 GLN 26 -2.005 -15.536 2.440 199 HG2 GLN 26 HG2 GLN 26 -3.404 -16.373 0.642 200 HG3 GLN 26 HG1 GLN 26 -2.455 -17.856 0.579 201 HE21 GLN 26 1HE2 GLN 26 -4.300 -19.041 1.006 202 HE22 GLN 26 2HE2 GLN 26 -4.973 -19.177 2.591 203 H ARG 27 H ARG 27 1.455 -16.177 2.020 204 HA ARG 27 HA ARG 27 1.868 -13.840 3.458 205 HB2 ARG 27 HB2 ARG 27 3.759 -15.917 2.423 206 HB3 ARG 27 HB1 ARG 27 4.340 -14.545 3.349 207 HG2 ARG 27 HG2 ARG 27 2.161 -16.283 4.424 208 HG3 ARG 27 HG1 ARG 27 3.848 -16.772 4.567 209 HD2 ARG 27 HD2 ARG 27 2.707 -14.151 5.541 210 HD3 ARG 27 HD1 ARG 27 3.033 -15.557 6.552 211 HE ARG 27 HE ARG 27 5.381 -15.167 5.329 212 HH11 ARG 27 HH11 ARG 27 3.349 -12.966 7.226 213 HH12 ARG 27 HH12 ARG 27 4.663 -12.022 7.778 214 HH21 ARG 27 HH21 ARG 27 7.167 -13.840 6.082 215 HH22 ARG 27 HH22 ARG 27 6.853 -12.536 7.124 216 H LYS 28 H LYS 28 3.329 -14.723 0.318 217 HA LYS 28 HA LYS 28 4.591 -12.242 -0.029 218 HB2 LYS 28 HB2 LYS 28 3.774 -14.275 -2.083 219 HB3 LYS 28 HB1 LYS 28 4.753 -12.859 -2.442 220 HG2 LYS 28 HG2 LYS 28 6.432 -13.697 -0.794 221 HG3 LYS 28 HG1 LYS 28 5.476 -15.173 -0.657 222 HD2 LYS 28 HD2 LYS 28 6.697 -14.103 -3.206 223 HD3 LYS 28 HD1 LYS 28 7.342 -15.424 -2.235 224 HE2 LYS 28 HE2 LYS 28 5.361 -16.748 -2.671 225 HE3 LYS 28 HE1 LYS 28 4.627 -15.409 -3.550 226 HZ1 LYS 28 HZ1 LYS 28 6.400 -15.571 -5.187 227 HZ2 LYS 28 HZ2 LYS 28 5.553 -17.010 -5.056 228 HZ3 LYS 28 HZ3 LYS 28 7.078 -16.885 -4.370 229 H CYS 29 H CYS 29 1.369 -13.343 -0.944 230 HA CYS 29 HA CYS 29 0.643 -11.130 -2.466 231 HB2 CYS 29 HB2 CYS 29 -0.920 -13.053 -0.808 232 HB3 CYS 29 HB1 CYS 29 -1.733 -11.627 -1.420 233 H GLU 30 H GLU 30 0.402 -11.595 1.050 234 HA GLU 30 HA GLU 30 -0.814 -9.145 1.683 235 HB2 GLU 30 HB2 GLU 30 1.271 -10.543 3.338 236 HB3 GLU 30 HB1 GLU 30 0.042 -9.435 3.919 237 HG2 GLU 30 HG2 GLU 30 -1.681 -11.100 3.229 238 HG3 GLU 30 HG1 GLU 30 -0.373 -12.191 2.813 239 H GLN 31 H GLN 31 2.525 -10.038 1.215 240 HA GLN 31 HA GLN 31 3.699 -7.597 1.985 241 HB2 GLN 31 HB2 GLN 31 4.709 -9.746 0.142 242 HB3 GLN 31 HB1 GLN 31 5.664 -8.411 0.772 243 HG2 GLN 31 HG2 GLN 31 5.427 -9.227 3.008 244 HG3 GLN 31 HG1 GLN 31 4.326 -10.493 2.466 245 HE21 GLN 31 1HE2 GLN 31 7.110 -9.572 0.596 246 HE22 GLN 31 2HE2 GLN 31 8.018 -11.010 0.896 247 H VAL 32 H VAL 32 2.758 -8.890 -1.205 248 HA VAL 32 HA VAL 32 3.634 -6.613 -2.638 249 HB VAL 32 HB VAL 32 1.551 -8.681 -3.457 250 HG11 VAL 32 HG11 VAL 32 2.012 -7.961 -5.763 251 HG12 VAL 32 HG12 VAL 32 3.068 -6.689 -5.149 252 HG13 VAL 32 3HG1 VAL 32 1.342 -6.651 -4.793 253 HG21 VAL 32 HG21 VAL 32 4.488 -8.476 -4.065 254 HG22 VAL 32 HG22 VAL 32 3.375 -9.652 -4.757 255 HG23 VAL 32 HG23 VAL 32 3.710 -9.670 -3.023 256 H CYS 33 H CYS 33 0.584 -7.439 -1.127 257 HA CYS 33 HA CYS 33 -0.847 -5.175 -2.059 258 HB2 CYS 33 HB2 CYS 33 -1.246 -6.698 0.535 259 HB3 CYS 33 HB1 CYS 33 -2.418 -5.624 -0.218 260 H GLU 34 H GLU 34 1.393 -5.699 0.546 261 HA GLU 34 HA GLU 34 1.033 -3.191 1.848 262 HB2 GLU 34 HB2 GLU 34 1.953 -5.215 2.940 263 HB3 GLU 34 HB1 GLU 34 3.323 -5.144 1.859 264 HG2 GLU 34 HG2 GLU 34 4.112 -3.153 2.863 265 HG3 GLU 34 HG1 GLU 34 2.639 -2.989 3.825 266 H GLU 35 H GLU 35 3.120 -4.443 -0.665 267 HA GLU 35 HA GLU 35 4.663 -2.098 -1.017 268 HB2 GLU 35 HB2 GLU 35 3.963 -4.255 -3.032 269 HB3 GLU 35 HB1 GLU 35 5.187 -3.019 -3.274 270 HG2 GLU 35 HG2 GLU 35 6.435 -3.908 -1.352 271 HG3 GLU 35 HG1 GLU 35 5.223 -5.170 -1.170 272 H ARG 36 H ARG 36 1.551 -3.145 -2.135 273 HA ARG 36 HA ARG 36 1.110 -1.022 -3.976 274 HB2 ARG 36 HB2 ARG 36 -0.209 -3.273 -3.732 275 HB3 ARG 36 HB1 ARG 36 -1.116 -2.414 -2.500 276 HG2 ARG 36 HG2 ARG 36 -1.726 -0.699 -4.141 277 HG3 ARG 36 HG1 ARG 36 -0.849 -1.593 -5.381 278 HD2 ARG 36 HD2 ARG 36 -3.124 -2.175 -5.651 279 HD3 ARG 36 HD1 ARG 36 -2.367 -3.549 -4.846 280 HE ARG 36 HE ARG 36 -3.457 -1.724 -2.983 281 HH11 ARG 36 HH11 ARG 36 -4.395 -4.360 -5.167 282 HH12 ARG 36 HH12 ARG 36 -5.898 -4.631 -4.429 283 HH21 ARG 36 HH21 ARG 36 -5.492 -2.091 -1.992 284 HH22 ARG 36 HH22 ARG 36 -6.554 -3.312 -2.553 285 H LEU 37 H LEU 37 0.901 -1.367 -0.557 286 HA LEU 37 HA LEU 37 -0.466 1.143 -0.244 287 HB2 LEU 37 HB2 LEU 37 0.797 -0.676 1.740 288 HB3 LEU 37 HB1 LEU 37 0.115 0.851 2.207 289 HG LEU 37 HG LEU 37 -1.234 -1.626 1.286 290 HD11 LEU 37 HD11 LEU 37 -2.551 -1.114 3.298 291 HD12 LEU 37 HD12 LEU 37 -1.559 0.354 3.465 292 HD13 LEU 37 HD13 LEU 37 -0.801 -1.236 3.599 293 HD21 LEU 37 HD21 LEU 37 -2.452 1.147 1.260 294 HD22 LEU 37 HD22 LEU 37 -3.351 -0.362 1.132 295 HD23 LEU 37 HD23 LEU 37 -2.221 0.091 -0.140 296 H ARG 38 H ARG 38 2.825 0.022 -0.174 297 HA ARG 38 HA ARG 38 4.085 2.306 0.820 298 HB2 ARG 38 HB2 ARG 38 5.330 0.249 0.223 299 HB3 ARG 38 HB1 ARG 38 5.004 0.548 -1.477 300 HG2 ARG 38 HG2 ARG 38 6.273 2.665 -1.316 301 HG3 ARG 38 HG1 ARG 38 6.670 2.265 0.352 302 HD2 ARG 38 HD2 ARG 38 7.836 0.265 -0.388 303 HD3 ARG 38 HD1 ARG 38 7.399 0.605 -2.063 304 HE ARG 38 HE ARG 38 8.895 2.619 -0.588 305 HH11 ARG 38 HH11 ARG 38 8.895 0.178 -3.173 306 HH12 ARG 38 HH12 ARG 38 10.394 0.649 -3.801 307 HH21 ARG 38 HH21 ARG 38 10.949 3.312 -1.536 308 HH22 ARG 38 HH22 ARG 38 11.555 2.475 -2.885 309 H GLU 39 H GLU 39 3.232 1.489 -2.512 310 HA GLU 39 HA GLU 39 3.815 4.039 -3.555 311 HB2 GLU 39 HB2 GLU 39 2.562 3.284 -5.541 312 HB3 GLU 39 HB1 GLU 39 3.771 2.121 -5.014 313 HG2 GLU 39 HG2 GLU 39 2.121 0.753 -4.026 314 HG3 GLU 39 HG1 GLU 39 0.873 1.964 -4.295 315 H ARG 40 H ARG 40 1.013 2.810 -1.809 316 HA ARG 40 HA ARG 40 -0.888 4.585 -2.945 317 HB2 ARG 40 HB2 ARG 40 -1.283 2.409 -1.628 318 HB3 ARG 40 HB1 ARG 40 -1.016 3.373 -0.182 319 HG2 ARG 40 HG2 ARG 40 -3.368 3.179 -0.524 320 HG3 ARG 40 HG1 ARG 40 -2.905 4.835 -0.943 321 HD2 ARG 40 HD2 ARG 40 -2.856 4.243 -3.305 322 HD3 ARG 40 HD1 ARG 40 -3.227 2.578 -2.895 323 HE ARG 40 HE ARG 40 -5.281 4.081 -1.866 324 HH11 ARG 40 HH11 ARG 40 -3.827 3.758 -5.063 325 HH12 ARG 40 HH12 ARG 40 -5.300 3.755 -5.913 326 HH21 ARG 40 HH21 ARG 40 -7.333 4.134 -3.042 327 HH22 ARG 40 HH22 ARG 40 -7.353 3.983 -4.738 328 H GLU 41 H GLU 41 1.238 4.605 -0.153 329 HA GLU 41 HA GLU 41 0.293 7.170 0.782 330 HB2 GLU 41 HB2 GLU 41 2.674 5.541 1.658 331 HB3 GLU 41 HB1 GLU 41 1.998 6.926 2.504 332 HG2 GLU 41 HG2 GLU 41 -0.079 5.679 2.860 333 HG3 GLU 41 HG1 GLU 41 0.629 4.289 2.038 334 H GLN 42 H GLN 42 2.733 5.967 -1.305 335 HA GLN 42 HA GLN 42 4.350 8.372 -1.174 336 HB2 GLN 42 HB2 GLN 42 5.279 6.044 -1.484 337 HB3 GLN 42 HB1 GLN 42 4.562 6.043 -3.083 338 HG2 GLN 42 HG2 GLN 42 5.990 7.876 -3.756 339 HG3 GLN 42 HG1 GLN 42 6.673 7.967 -2.132 340 HE21 GLN 42 1HE2 GLN 42 8.033 7.472 -4.622 341 HE22 GLN 42 2HE2 GLN 42 8.797 5.926 -4.466 342 H GLY 43 H GLY 43 1.663 7.222 -2.882 343 HA2 GLY 43 HA2 GLY 43 0.301 8.194 -4.439 344 HA3 GLY 43 HA1 GLY 43 1.212 9.677 -4.180 345 H ARG 44 H ARG 44 1.596 6.510 -5.725 346 HA ARG 44 HA ARG 44 3.411 7.686 -7.620 347 HB2 ARG 44 HB2 ARG 44 2.329 4.876 -7.470 348 HB3 ARG 44 HB1 ARG 44 3.598 5.427 -8.549 349 HG2 ARG 44 HG2 ARG 44 3.745 5.425 -5.540 350 HG3 ARG 44 HG1 ARG 44 4.474 4.224 -6.602 351 HD2 ARG 44 HD2 ARG 44 6.158 5.772 -5.914 352 HD3 ARG 44 HD1 ARG 44 5.803 6.033 -7.631 353 HE ARG 44 HE ARG 44 4.355 7.762 -5.855 354 HH11 ARG 44 HH11 ARG 44 7.415 7.394 -7.571 355 HH12 ARG 44 HH12 ARG 44 7.718 9.060 -7.677 356 HH21 ARG 44 HH21 ARG 44 4.753 10.050 -6.019 357 HH22 ARG 44 HH22 ARG 44 6.173 10.597 -6.765 358 H GLY 45 H GLY 45 0.083 6.740 -7.493 359 HA2 GLY 45 HA2 GLY 45 -0.166 7.858 -10.195 360 HA3 GLY 45 HA1 GLY 45 -1.067 6.425 -9.701 361 H GLU 46 H GLU 46 -3.074 7.315 -9.887 362 HA GLU 46 HA GLU 46 -3.671 9.646 -8.274 363 HB2 GLU 46 HB2 GLU 46 -5.459 7.917 -9.999 364 HB3 GLU 46 HB1 GLU 46 -5.951 9.402 -9.196 365 HG2 GLU 46 HG2 GLU 46 -4.397 10.677 -10.546 366 HG3 GLU 46 HG1 GLU 46 -3.825 9.192 -11.306 367 H ASP 47 H ASP 47 -2.915 8.444 -6.456 368 HA ASP 47 HA ASP 47 -4.483 6.215 -5.565 369 HB2 ASP 47 HB2 ASP 47 -2.094 7.610 -4.350 370 HB3 ASP 47 HB1 ASP 47 -2.911 6.261 -3.575 371 H VAL 48 H VAL 48 -3.817 9.488 -4.382 372 HA VAL 48 HA VAL 48 -6.228 9.172 -2.735 373 HB VAL 48 HB VAL 48 -5.532 11.238 -1.535 374 HG11 VAL 48 HG11 VAL 48 -3.510 9.010 -1.586 375 HG12 VAL 48 HG12 VAL 48 -4.972 9.085 -0.601 376 HG13 VAL 48 3HG1 VAL 48 -3.655 10.220 -0.314 377 HG21 VAL 48 HG21 VAL 48 -3.030 10.964 -3.181 378 HG22 VAL 48 HG22 VAL 48 -3.233 12.064 -1.819 379 HG23 VAL 48 HG23 VAL 48 -4.199 12.279 -3.283 380 H ASP 49 H ASP 49 -5.285 10.410 -5.610 381 HA ASP 49 HA ASP 49 -6.957 12.759 -5.618 382 HB2 ASP 49 HB2 ASP 49 -5.454 11.390 -7.860 383 HB3 ASP 49 HB1 ASP 49 -6.415 12.846 -8.066 Start of MODEL 5 1 H PCA 1 H PGL 1 -14.974 1.976 6.327 2 HA PCA 1 HA PGL 1 -13.043 3.272 5.407 3 HB2 PCA 1 HB1 PGL 1 -11.066 2.705 6.385 4 HB3 PCA 1 HB2 PGL 1 -11.106 1.151 5.505 5 HG2 PCA 1 HG1 PGL 1 -11.713 1.676 8.327 6 HG3 PCA 1 HG2 PGL 1 -11.551 0.102 7.475 7 H ARG 2 H ARG 2 -13.690 3.266 3.407 8 HA ARG 2 HA ARG 2 -13.424 0.780 1.837 9 HB2 ARG 2 HB2 ARG 2 -15.760 1.439 1.967 10 HB3 ARG 2 HB1 ARG 2 -15.366 3.071 1.464 11 HG2 ARG 2 HG2 ARG 2 -16.392 1.848 -0.354 12 HG3 ARG 2 HG1 ARG 2 -14.722 2.233 -0.751 13 HD2 ARG 2 HD2 ARG 2 -14.069 -0.069 -0.151 14 HD3 ARG 2 HD1 ARG 2 -15.753 -0.438 0.224 15 HE ARG 2 HE ARG 2 -15.520 0.599 -2.391 16 HH11 ARG 2 HH11 ARG 2 -14.902 -2.420 -0.628 17 HH12 ARG 2 HH12 ARG 2 -15.147 -3.401 -1.999 18 HH21 ARG 2 HH21 ARG 2 -15.824 -0.739 -4.210 19 HH22 ARG 2 HH22 ARG 2 -15.672 -2.448 -4.078 20 H GLY 3 H GLY 3 -13.124 4.311 1.732 21 HA2 GLY 3 HA2 GLY 3 -11.750 4.298 -0.787 22 HA3 GLY 3 HA1 GLY 3 -11.943 5.679 0.287 23 H SER 4 H SER 4 -10.919 4.018 2.490 24 HA SER 4 HA SER 4 -8.248 4.787 2.512 25 HB2 SER 4 HB2 SER 4 -9.555 2.583 4.104 26 HB3 SER 4 HB1 SER 4 -8.182 3.591 4.575 27 HG SER 4 HG SER 4 -9.458 5.228 4.975 28 HA PRO 5 HA PRO 5 -6.660 1.597 -0.220 29 HB2 PRO 5 HB2 PRO 5 -4.020 1.774 0.538 30 HB3 PRO 5 HB1 PRO 5 -4.809 2.846 -0.622 31 HG2 PRO 5 HG2 PRO 5 -4.252 3.279 2.280 32 HG3 PRO 5 HG1 PRO 5 -4.098 4.417 0.931 33 HD2 PRO 5 HD2 PRO 5 -6.189 4.487 2.604 34 HD3 PRO 5 HD1 PRO 5 -6.378 4.848 0.873 35 H ARG 6 H ARG 6 -6.150 1.535 3.234 36 HA ARG 6 HA ARG 6 -5.021 -1.063 3.320 37 HB2 ARG 6 HB2 ARG 6 -4.761 0.512 5.191 38 HB3 ARG 6 HB1 ARG 6 -6.488 0.426 5.500 39 HG2 ARG 6 HG2 ARG 6 -6.311 -1.848 6.229 40 HG3 ARG 6 HG1 ARG 6 -4.628 -1.937 5.703 41 HD2 ARG 6 HD2 ARG 6 -5.677 -0.099 7.857 42 HD3 ARG 6 HD1 ARG 6 -4.845 -1.626 8.152 43 HE ARG 6 HE ARG 6 -3.035 -0.450 6.694 44 HH11 ARG 6 HH11 ARG 6 -4.928 0.962 9.321 45 HH12 ARG 6 HH12 ARG 6 -3.789 2.149 9.727 46 HH21 ARG 6 HH21 ARG 6 -1.439 1.180 7.231 47 HH22 ARG 6 HH22 ARG 6 -1.708 2.276 8.474 48 H ALA 7 H ALA 7 -8.241 0.041 2.860 49 HA ALA 7 HA ALA 7 -9.645 -2.253 3.730 50 HB1 ALA 7 HB1 ALA 7 -10.295 -0.325 1.494 51 HB2 ALA 7 HB2 ALA 7 -10.796 -0.159 3.178 52 HB3 ALA 7 HB3 ALA 7 -11.418 -1.487 2.196 53 H GLU 8 H GLU 8 -8.276 -1.260 0.670 54 HA GLU 8 HA GLU 8 -8.874 -3.538 -0.856 55 HB2 GLU 8 HB2 GLU 8 -6.550 -1.637 -1.102 56 HB3 GLU 8 HB1 GLU 8 -7.126 -2.728 -2.351 57 HG2 GLU 8 HG2 GLU 8 -9.215 -1.515 -2.479 58 HG3 GLU 8 HG1 GLU 8 -8.691 -0.449 -1.173 59 H TYR 9 H TYR 9 -6.144 -2.612 1.130 60 HA TYR 9 HA TYR 9 -4.377 -4.708 0.666 61 HB2 TYR 9 HB2 TYR 9 -3.716 -2.782 1.998 62 HB3 TYR 9 HB1 TYR 9 -4.908 -3.186 3.224 63 HD1 TYR 9 HD1 TYR 9 -4.371 -4.634 5.002 64 HD2 TYR 9 HD2 TYR 9 -1.768 -4.357 1.658 65 HE1 TYR 9 HE1 TYR 9 -2.713 -5.996 6.201 66 HE2 TYR 9 HE2 TYR 9 -0.105 -5.724 2.838 67 HH TYR 9 HH TYR 9 0.497 -6.302 5.186 68 H GLU 10 H GLU 10 -6.976 -4.493 3.055 69 HA GLU 10 HA GLU 10 -6.466 -7.091 4.047 70 HB2 GLU 10 HB2 GLU 10 -8.886 -5.346 4.430 71 HB3 GLU 10 HB1 GLU 10 -8.492 -6.781 5.374 72 HG2 GLU 10 HG2 GLU 10 -6.377 -5.682 6.065 73 HG3 GLU 10 HG1 GLU 10 -6.909 -4.230 5.227 74 H VAL 11 H VAL 11 -8.684 -5.806 1.633 75 HA VAL 11 HA VAL 11 -10.089 -8.241 1.280 76 HB VAL 11 HB VAL 11 -9.662 -5.984 -0.728 77 HG11 VAL 11 HG11 VAL 11 -11.596 -6.904 -1.923 78 HG12 VAL 11 HG12 VAL 11 -11.664 -8.250 -0.785 79 HG13 VAL 11 3HG1 VAL 11 -10.277 -8.073 -1.861 80 HG21 VAL 11 HG21 VAL 11 -11.983 -6.602 1.099 81 HG22 VAL 11 HG22 VAL 11 -11.944 -5.320 -0.108 82 HG23 VAL 11 HG23 VAL 11 -10.846 -5.265 1.272 83 H CYS 12 H CYS 12 -7.180 -6.914 -0.179 84 HA CYS 12 HA CYS 12 -6.512 -8.861 -2.021 85 HB2 CYS 12 HB2 CYS 12 -5.192 -6.840 -1.810 86 HB3 CYS 12 HB1 CYS 12 -4.755 -7.241 -0.158 87 H ARG 13 H ARG 13 -5.949 -8.819 1.470 88 HA ARG 13 HA ARG 13 -4.574 -11.296 1.622 89 HB2 ARG 13 HB2 ARG 13 -6.300 -10.038 3.771 90 HB3 ARG 13 HB1 ARG 13 -5.051 -11.246 4.010 91 HG2 ARG 13 HG2 ARG 13 -3.366 -9.590 3.271 92 HG3 ARG 13 HG1 ARG 13 -4.652 -8.388 3.149 93 HD2 ARG 13 HD2 ARG 13 -3.575 -8.099 5.268 94 HD3 ARG 13 HD1 ARG 13 -5.166 -8.804 5.559 95 HE ARG 13 HE ARG 13 -2.769 -10.502 5.414 96 HH11 ARG 13 HH11 ARG 13 -5.504 -9.311 7.349 97 HH12 ARG 13 HH12 ARG 13 -5.246 -10.423 8.599 98 HH21 ARG 13 HH21 ARG 13 -2.444 -11.975 7.089 99 HH22 ARG 13 HH22 ARG 13 -3.453 -12.000 8.470 100 H LEU 14 H LEU 14 -7.963 -10.405 2.207 101 HA LEU 14 HA LEU 14 -8.990 -12.916 2.793 102 HB2 LEU 14 HB2 LEU 14 -10.348 -10.637 1.365 103 HB3 LEU 14 HB1 LEU 14 -11.174 -12.025 2.034 104 HG LEU 14 HG LEU 14 -9.631 -9.976 3.629 105 HD11 LEU 14 HD11 LEU 14 -12.597 -10.417 3.334 106 HD12 LEU 14 HD12 LEU 14 -11.678 -9.057 2.691 107 HD13 LEU 14 HD13 LEU 14 -11.829 -9.273 4.433 108 HD21 LEU 14 HD21 LEU 14 -9.588 -12.178 4.684 109 HD22 LEU 14 HD22 LEU 14 -11.339 -12.302 4.520 110 HD23 LEU 14 HD23 LEU 14 -10.638 -11.080 5.578 111 H ARG 15 H ARG 15 -8.542 -11.417 -0.358 112 HA ARG 15 HA ARG 15 -9.794 -13.430 -1.878 113 HB2 ARG 15 HB2 ARG 15 -7.583 -11.522 -2.651 114 HB3 ARG 15 HB1 ARG 15 -8.416 -12.565 -3.792 115 HG2 ARG 15 HG2 ARG 15 -10.521 -11.440 -3.296 116 HG3 ARG 15 HG1 ARG 15 -9.702 -10.420 -2.116 117 HD2 ARG 15 HD2 ARG 15 -8.298 -9.495 -3.885 118 HD3 ARG 15 HD1 ARG 15 -9.107 -10.516 -5.075 119 HE ARG 15 HE ARG 15 -11.077 -9.109 -3.791 120 HH11 ARG 15 HH11 ARG 15 -8.301 -8.317 -5.819 121 HH12 ARG 15 HH12 ARG 15 -8.980 -6.883 -6.444 122 HH21 ARG 15 HH21 ARG 15 -12.014 -7.096 -4.625 123 HH22 ARG 15 HH22 ARG 15 -11.130 -6.153 -5.720 124 H CYS 16 H CYS 16 -6.375 -12.968 -1.082 125 HA CYS 16 HA CYS 16 -5.698 -15.383 -2.388 126 HB2 CYS 16 HB2 CYS 16 -4.124 -13.418 -0.812 127 HB3 CYS 16 HB1 CYS 16 -3.402 -14.948 -1.288 128 H GLN 17 H GLN 17 -6.531 -14.707 0.933 129 HA GLN 17 HA GLN 17 -5.391 -17.123 1.918 130 HB2 GLN 17 HB2 GLN 17 -7.620 -15.436 3.079 131 HB3 GLN 17 HB1 GLN 17 -6.866 -16.787 3.908 132 HG2 GLN 17 HG2 GLN 17 -4.720 -15.608 3.875 133 HG3 GLN 17 HG1 GLN 17 -5.482 -14.257 3.037 134 HE21 GLN 17 1HE2 GLN 17 -5.158 -15.935 6.042 135 HE22 GLN 17 2HE2 GLN 17 -5.882 -14.710 7.032 136 H VAL 18 H VAL 18 -8.328 -16.379 0.288 137 HA VAL 18 HA VAL 18 -9.507 -18.947 0.954 138 HB VAL 18 HB VAL 18 -10.518 -16.745 -0.878 139 HG11 VAL 18 HG11 VAL 18 -12.667 -17.923 -0.839 140 HG12 VAL 18 HG12 VAL 18 -11.937 -19.227 0.095 141 HG13 VAL 18 3HG1 VAL 18 -11.403 -18.922 -1.557 142 HG21 VAL 18 HG21 VAL 18 -10.473 -16.074 1.448 143 HG22 VAL 18 HG22 VAL 18 -11.322 -17.547 1.909 144 HG23 VAL 18 HG23 VAL 18 -12.138 -16.333 0.924 145 H ALA 19 H ALA 19 -8.298 -17.278 -1.950 146 HA ALA 19 HA ALA 19 -8.761 -19.469 -3.685 147 HB1 ALA 19 HB1 ALA 19 -7.464 -18.227 -5.308 148 HB2 ALA 19 HB2 ALA 19 -6.840 -17.182 -4.032 149 HB3 ALA 19 HB3 ALA 19 -8.554 -17.143 -4.439 150 H GLU 20 H GLU 20 -5.833 -18.259 -2.116 151 HA GLU 20 HA GLU 20 -4.418 -20.638 -3.005 152 HB2 GLU 20 HB2 GLU 20 -3.420 -18.127 -1.649 153 HB3 GLU 20 HB1 GLU 20 -2.410 -19.445 -2.219 154 HG2 GLU 20 HG2 GLU 20 -4.103 -17.626 -3.915 155 HG3 GLU 20 HG1 GLU 20 -2.349 -17.577 -3.762 156 H ARG 21 H ARG 21 -3.822 -22.155 -1.556 157 HA ARG 21 HA ARG 21 -4.591 -21.608 1.203 158 HB2 ARG 21 HB2 ARG 21 -4.613 -24.247 -0.256 159 HB3 ARG 21 HB1 ARG 21 -4.910 -24.061 1.467 160 HG2 ARG 21 HG2 ARG 21 -6.571 -22.885 -0.755 161 HG3 ARG 21 HG1 ARG 21 -7.004 -24.271 0.246 162 HD2 ARG 21 HD2 ARG 21 -6.615 -21.420 1.186 163 HD3 ARG 21 HD1 ARG 21 -8.139 -22.281 1.028 164 HE ARG 21 HE ARG 21 -6.723 -23.859 2.687 165 HH11 ARG 21 HH11 ARG 21 -7.477 -20.388 2.815 166 HH12 ARG 21 HH12 ARG 21 -7.553 -20.346 4.505 167 HH21 ARG 21 HH21 ARG 21 -6.797 -23.770 5.011 168 HH22 ARG 21 HH22 ARG 21 -7.184 -22.311 5.783 169 H GLY 22 H GLY 22 -2.074 -21.713 -0.621 170 HA2 GLY 22 HA2 GLY 22 -0.382 -22.925 1.429 171 HA3 GLY 22 HA1 GLY 22 0.143 -22.554 -0.215 172 H VAL 23 H VAL 23 1.057 -21.673 2.528 173 HA VAL 23 HA VAL 23 0.262 -18.965 2.795 174 HB VAL 23 HB VAL 23 2.651 -20.304 4.096 175 HG11 VAL 23 HG11 VAL 23 2.403 -18.564 5.815 176 HG12 VAL 23 HG12 VAL 23 1.089 -17.845 4.890 177 HG13 VAL 23 3HG1 VAL 23 2.717 -17.856 4.231 178 HG21 VAL 23 HG21 VAL 23 1.173 -20.692 6.016 179 HG22 VAL 23 HG22 VAL 23 0.595 -21.536 4.579 180 HG23 VAL 23 HG23 VAL 23 -0.186 -20.044 5.098 181 H GLU 24 H GLU 24 2.867 -20.553 1.110 182 HA GLU 24 HA GLU 24 4.714 -18.549 0.786 183 HB2 GLU 24 HB2 GLU 24 4.673 -21.033 0.022 184 HB3 GLU 24 HB1 GLU 24 3.874 -20.429 -1.414 185 HG2 GLU 24 HG2 GLU 24 6.590 -19.632 -0.457 186 HG3 GLU 24 HG1 GLU 24 6.260 -20.820 -1.716 187 H GLN 25 H GLN 25 1.925 -19.289 -1.296 188 HA GLN 25 HA GLN 25 2.329 -16.985 -2.915 189 HB2 GLN 25 HB2 GLN 25 0.042 -18.908 -2.727 190 HB3 GLN 25 HB1 GLN 25 0.052 -17.545 -3.835 191 HG2 GLN 25 HG2 GLN 25 2.139 -19.708 -3.787 192 HG3 GLN 25 HG1 GLN 25 0.759 -19.671 -4.888 193 HE21 GLN 25 1HE2 GLN 25 3.890 -18.295 -4.132 194 HE22 GLN 25 2HE2 GLN 25 4.009 -17.374 -5.571 195 H GLN 26 H GLN 26 0.210 -17.690 -0.200 196 HA GLN 26 HA GLN 26 -1.344 -15.307 -0.322 197 HB2 GLN 26 HB2 GLN 26 -0.485 -16.829 2.153 198 HB3 GLN 26 HB1 GLN 26 -1.808 -15.683 2.057 199 HG2 GLN 26 HG2 GLN 26 -3.042 -17.188 0.615 200 HG3 GLN 26 HG1 GLN 26 -1.685 -18.315 0.596 201 HE21 GLN 26 1HE2 GLN 26 -4.381 -18.857 1.481 202 HE22 GLN 26 2HE2 GLN 26 -4.257 -19.279 3.152 203 H ARG 27 H ARG 27 1.765 -16.060 1.114 204 HA ARG 27 HA ARG 27 2.168 -13.630 2.460 205 HB2 ARG 27 HB2 ARG 27 3.446 -15.801 2.780 206 HB3 ARG 27 HB1 ARG 27 4.315 -15.413 1.305 207 HG2 ARG 27 HG2 ARG 27 5.668 -14.769 3.136 208 HG3 ARG 27 HG1 ARG 27 5.049 -13.286 2.400 209 HD2 ARG 27 HD2 ARG 27 4.864 -13.064 4.784 210 HD3 ARG 27 HD1 ARG 27 3.246 -13.291 4.122 211 HE ARG 27 HE ARG 27 4.440 -15.740 4.894 212 HH11 ARG 27 HH11 ARG 27 2.717 -12.943 6.202 213 HH12 ARG 27 HH12 ARG 27 2.087 -13.784 7.540 214 HH21 ARG 27 HH21 ARG 27 3.623 -16.874 6.721 215 HH22 ARG 27 HH22 ARG 27 2.622 -16.060 7.851 216 H LYS 28 H LYS 28 3.145 -14.764 -0.778 217 HA LYS 28 HA LYS 28 4.356 -12.349 -1.532 218 HB2 LYS 28 HB2 LYS 28 3.284 -14.650 -3.122 219 HB3 LYS 28 HB1 LYS 28 3.774 -13.179 -3.948 220 HG2 LYS 28 HG2 LYS 28 6.021 -13.386 -3.000 221 HG3 LYS 28 HG1 LYS 28 5.524 -14.854 -2.157 222 HD2 LYS 28 HD2 LYS 28 5.230 -16.034 -4.189 223 HD3 LYS 28 HD1 LYS 28 5.347 -14.558 -5.144 224 HE2 LYS 28 HE2 LYS 28 7.398 -15.939 -5.257 225 HE3 LYS 28 HE1 LYS 28 7.690 -14.335 -4.600 226 HZ1 LYS 28 HZ1 LYS 28 7.811 -15.249 -2.418 227 HZ2 LYS 28 HZ2 LYS 28 8.834 -16.159 -3.385 228 HZ3 LYS 28 HZ3 LYS 28 7.320 -16.763 -2.927 229 H CYS 29 H CYS 29 1.016 -13.416 -1.860 230 HA CYS 29 HA CYS 29 -0.035 -11.239 -3.219 231 HB2 CYS 29 HB2 CYS 29 -1.162 -12.974 -1.049 232 HB3 CYS 29 HB1 CYS 29 -2.142 -11.735 -1.792 233 H GLU 30 H GLU 30 0.347 -11.647 0.311 234 HA GLU 30 HA GLU 30 -0.565 -9.087 0.998 235 HB2 GLU 30 HB2 GLU 30 1.393 -10.832 2.484 236 HB3 GLU 30 HB1 GLU 30 0.569 -9.432 3.148 237 HG2 GLU 30 HG2 GLU 30 -1.585 -10.586 2.778 238 HG3 GLU 30 HG1 GLU 30 -0.686 -12.007 2.247 239 H GLN 31 H GLN 31 2.624 -10.336 0.277 240 HA GLN 31 HA GLN 31 4.228 -8.171 0.905 241 HB2 GLN 31 HB2 GLN 31 5.082 -10.379 0.274 242 HB3 GLN 31 HB1 GLN 31 4.495 -10.144 -1.360 243 HG2 GLN 31 HG2 GLN 31 6.063 -8.279 -1.638 244 HG3 GLN 31 HG1 GLN 31 6.673 -8.582 -0.010 245 HE21 GLN 31 1HE2 GLN 31 7.930 -10.414 0.370 246 HE22 GLN 31 2HE2 GLN 31 8.627 -11.303 -0.933 247 H VAL 32 H VAL 32 2.841 -8.940 -2.300 248 HA VAL 32 HA VAL 32 3.720 -6.625 -3.611 249 HB VAL 32 HB VAL 32 1.264 -8.303 -4.245 250 HG11 VAL 32 HG11 VAL 32 1.166 -6.139 -5.375 251 HG12 VAL 32 HG12 VAL 32 1.473 -7.433 -6.534 252 HG13 VAL 32 3HG1 VAL 32 2.792 -6.385 -6.011 253 HG21 VAL 32 HG21 VAL 32 3.311 -9.625 -4.220 254 HG22 VAL 32 HG22 VAL 32 4.082 -8.473 -5.311 255 HG23 VAL 32 HG23 VAL 32 2.714 -9.436 -5.869 256 H CYS 33 H CYS 33 0.602 -7.303 -2.061 257 HA CYS 33 HA CYS 33 -0.461 -4.771 -2.615 258 HB2 CYS 33 HB2 CYS 33 -1.255 -6.822 -0.543 259 HB3 CYS 33 HB1 CYS 33 -2.174 -5.352 -0.860 260 H GLU 34 H GLU 34 1.409 -5.937 0.169 261 HA GLU 34 HA GLU 34 0.948 -3.627 1.731 262 HB2 GLU 34 HB2 GLU 34 1.780 -5.935 2.552 263 HB3 GLU 34 HB1 GLU 34 3.342 -5.436 1.956 264 HG2 GLU 34 HG2 GLU 34 3.518 -3.682 3.484 265 HG3 GLU 34 HG1 GLU 34 1.820 -3.803 3.952 266 H GLU 35 H GLU 35 3.264 -4.435 -0.739 267 HA GLU 35 HA GLU 35 5.009 -2.253 -0.355 268 HB2 GLU 35 HB2 GLU 35 4.307 -3.847 -2.807 269 HB3 GLU 35 HB1 GLU 35 5.522 -2.580 -2.805 270 HG2 GLU 35 HG2 GLU 35 5.579 -5.036 -1.080 271 HG3 GLU 35 HG1 GLU 35 6.478 -4.826 -2.581 272 H ARG 36 H ARG 36 2.016 -2.607 -2.148 273 HA ARG 36 HA ARG 36 2.046 -0.035 -3.388 274 HB2 ARG 36 HB2 ARG 36 0.553 -2.128 -3.894 275 HB3 ARG 36 HB1 ARG 36 -0.481 -1.486 -2.628 276 HG2 ARG 36 HG2 ARG 36 -0.400 0.703 -3.990 277 HG3 ARG 36 HG1 ARG 36 0.144 -0.330 -5.313 278 HD2 ARG 36 HD2 ARG 36 -2.199 -0.183 -5.550 279 HD3 ARG 36 HD1 ARG 36 -1.914 -1.760 -4.802 280 HE ARG 36 HE ARG 36 -2.209 -0.011 -2.733 281 HH11 ARG 36 HH11 ARG 36 -4.345 -1.248 -5.280 282 HH12 ARG 36 HH12 ARG 36 -5.771 -0.724 -4.491 283 HH21 ARG 36 HH21 ARG 36 -4.121 0.695 -1.728 284 HH22 ARG 36 HH22 ARG 36 -5.652 0.444 -2.470 285 H LEU 37 H LEU 37 0.850 -1.337 -0.375 286 HA LEU 37 HA LEU 37 -0.442 0.998 0.562 287 HB2 LEU 37 HB2 LEU 37 0.382 -1.597 1.736 288 HB3 LEU 37 HB1 LEU 37 0.007 -0.295 2.839 289 HG LEU 37 HG LEU 37 -1.873 -1.853 2.447 290 HD11 LEU 37 HD11 LEU 37 -2.276 0.982 1.557 291 HD12 LEU 37 HD12 LEU 37 -2.323 0.349 3.209 292 HD13 LEU 37 HD13 LEU 37 -3.560 -0.125 2.044 293 HD21 LEU 37 HD21 LEU 37 -1.569 -2.399 0.102 294 HD22 LEU 37 HD22 LEU 37 -1.840 -0.723 -0.350 295 HD23 LEU 37 HD23 LEU 37 -3.163 -1.670 0.328 296 H ARG 38 H ARG 38 2.776 -0.265 0.828 297 HA ARG 38 HA ARG 38 3.919 1.280 2.819 298 HB2 ARG 38 HB2 ARG 38 5.010 -0.609 1.669 299 HB3 ARG 38 HB1 ARG 38 5.128 0.355 0.216 300 HG2 ARG 38 HG2 ARG 38 7.257 0.369 1.158 301 HG3 ARG 38 HG1 ARG 38 6.573 1.945 1.550 302 HD2 ARG 38 HD2 ARG 38 6.677 -0.432 3.406 303 HD3 ARG 38 HD1 ARG 38 7.824 0.896 3.422 304 HE ARG 38 HE ARG 38 5.011 0.983 4.239 305 HH11 ARG 38 HH11 ARG 38 8.172 2.566 4.083 306 HH12 ARG 38 HH12 ARG 38 7.852 3.647 5.356 307 HH21 ARG 38 HH21 ARG 38 4.561 2.486 5.966 308 HH22 ARG 38 HH22 ARG 38 5.737 3.638 6.424 309 H GLU 39 H GLU 39 3.484 1.969 -0.594 310 HA GLU 39 HA GLU 39 4.842 4.397 -0.790 311 HB2 GLU 39 HB2 GLU 39 2.398 3.494 -2.333 312 HB3 GLU 39 HB1 GLU 39 3.498 4.776 -2.817 313 HG2 GLU 39 HG2 GLU 39 5.310 3.160 -3.032 314 HG3 GLU 39 HG1 GLU 39 4.234 1.876 -2.495 315 H ARG 40 H ARG 40 1.643 3.673 0.372 316 HA ARG 40 HA ARG 40 0.913 6.489 0.451 317 HB2 ARG 40 HB2 ARG 40 -0.680 4.027 1.155 318 HB3 ARG 40 HB1 ARG 40 -1.291 5.674 1.233 319 HG2 ARG 40 HG2 ARG 40 -0.330 4.274 -1.250 320 HG3 ARG 40 HG1 ARG 40 -2.012 4.564 -0.798 321 HD2 ARG 40 HD2 ARG 40 -1.591 6.987 -0.853 322 HD3 ARG 40 HD1 ARG 40 0.072 6.677 -1.334 323 HE ARG 40 HE ARG 40 -1.452 5.376 -3.172 324 HH11 ARG 40 HH11 ARG 40 -1.158 8.733 -2.086 325 HH12 ARG 40 HH12 ARG 40 -1.563 9.388 -3.608 326 HH21 ARG 40 HH21 ARG 40 -2.011 6.288 -5.216 327 HH22 ARG 40 HH22 ARG 40 -2.053 7.986 -5.403 328 H GLU 41 H GLU 41 1.970 4.021 2.605 329 HA GLU 41 HA GLU 41 1.224 5.495 4.942 330 HB2 GLU 41 HB2 GLU 41 2.978 3.094 4.562 331 HB3 GLU 41 HB1 GLU 41 2.691 3.830 6.133 332 HG2 GLU 41 HG2 GLU 41 0.551 2.746 4.324 333 HG3 GLU 41 HG1 GLU 41 1.251 1.882 5.689 334 H GLN 42 H GLN 42 4.228 5.090 3.103 335 HA GLN 42 HA GLN 42 5.542 6.930 4.943 336 HB2 GLN 42 HB2 GLN 42 7.561 6.638 3.630 337 HB3 GLN 42 HB1 GLN 42 6.868 5.067 3.991 338 HG2 GLN 42 HG2 GLN 42 6.008 4.881 1.748 339 HG3 GLN 42 HG1 GLN 42 6.538 6.520 1.377 340 HE21 GLN 42 1HE2 GLN 42 7.818 5.837 -0.291 341 HE22 GLN 42 2HE2 GLN 42 9.311 5.004 -0.050 342 H GLY 43 H GLY 43 3.595 7.091 2.293 343 HA2 GLY 43 HA2 GLY 43 4.725 9.555 1.276 344 HA3 GLY 43 HA1 GLY 43 3.432 8.608 0.545 345 H ARG 44 H ARG 44 4.059 11.378 1.987 346 HA ARG 44 HA ARG 44 1.501 11.586 3.404 347 HB2 ARG 44 HB2 ARG 44 3.900 13.425 3.273 348 HB3 ARG 44 HB1 ARG 44 2.432 13.789 4.168 349 HG2 ARG 44 HG2 ARG 44 2.775 11.860 5.574 350 HG3 ARG 44 HG1 ARG 44 4.204 11.408 4.648 351 HD2 ARG 44 HD2 ARG 44 5.308 13.469 5.349 352 HD3 ARG 44 HD1 ARG 44 3.870 13.939 6.261 353 HE ARG 44 HE ARG 44 4.325 11.624 7.359 354 HH11 ARG 44 HH11 ARG 44 6.702 14.134 6.589 355 HH12 ARG 44 HH12 ARG 44 7.802 13.662 7.801 356 HH21 ARG 44 HH21 ARG 44 5.817 11.010 9.044 357 HH22 ARG 44 HH22 ARG 44 7.302 11.826 9.211 358 H GLY 45 H GLY 45 2.042 11.460 0.443 359 HA2 GLY 45 HA2 GLY 45 1.084 12.345 -1.423 360 HA3 GLY 45 HA1 GLY 45 0.245 13.506 -0.389 361 H GLU 46 H GLU 46 0.920 15.465 -0.340 362 HA GLU 46 HA GLU 46 3.622 16.041 -1.221 363 HB2 GLU 46 HB2 GLU 46 2.051 16.608 -2.993 364 HB3 GLU 46 HB1 GLU 46 1.085 17.527 -1.854 365 HG2 GLU 46 HG2 GLU 46 2.921 19.106 -1.580 366 HG3 GLU 46 HG1 GLU 46 3.877 18.182 -2.739 367 H ASP 47 H ASP 47 4.486 16.411 0.739 368 HA ASP 47 HA ASP 47 3.486 18.677 2.246 369 HB2 ASP 47 HB2 ASP 47 2.448 16.692 3.343 370 HB3 ASP 47 HB1 ASP 47 4.056 16.029 3.605 371 H VAL 48 H VAL 48 5.216 19.732 1.487 372 HA VAL 48 HA VAL 48 7.242 20.666 1.564 373 HB VAL 48 HB VAL 48 7.681 18.986 4.060 374 HG11 VAL 48 HG11 VAL 48 9.362 20.643 4.675 375 HG12 VAL 48 HG12 VAL 48 9.108 21.478 3.147 376 HG13 VAL 48 3HG1 VAL 48 9.786 19.847 3.157 377 HG21 VAL 48 HG21 VAL 48 6.673 21.812 3.755 378 HG22 VAL 48 HG22 VAL 48 7.034 21.009 5.282 379 HG23 VAL 48 HG23 VAL 48 5.724 20.413 4.260 380 H ASP 49 H ASP 49 8.008 19.917 -0.308 381 HA ASP 49 HA ASP 49 9.487 17.398 -0.351 382 HB2 ASP 49 HB2 ASP 49 7.877 17.870 -2.205 383 HB3 ASP 49 HB1 ASP 49 8.844 19.270 -2.640 Start of MODEL 6 1 H PCA 1 H PGL 1 -8.913 8.873 -0.915 2 HA PCA 1 HA PGL 1 -10.123 7.744 1.019 3 HB2 PCA 1 HB1 PGL 1 -11.816 9.007 1.850 4 HB3 PCA 1 HB2 PGL 1 -12.737 8.721 0.347 5 HG2 PCA 1 HG1 PGL 1 -11.357 11.143 1.181 6 HG3 PCA 1 HG2 PGL 1 -12.346 10.863 -0.292 7 H ARG 2 H ARG 2 -11.009 8.408 -2.260 8 HA ARG 2 HA ARG 2 -12.655 6.061 -2.521 9 HB2 ARG 2 HB2 ARG 2 -13.063 8.126 -3.847 10 HB3 ARG 2 HB1 ARG 2 -11.528 7.881 -4.660 11 HG2 ARG 2 HG2 ARG 2 -12.344 5.803 -5.616 12 HG3 ARG 2 HG1 ARG 2 -13.871 6.003 -4.757 13 HD2 ARG 2 HD2 ARG 2 -14.246 8.112 -5.944 14 HD3 ARG 2 HD1 ARG 2 -12.752 7.863 -6.845 15 HE ARG 2 HE ARG 2 -14.134 5.621 -7.345 16 HH11 ARG 2 HH11 ARG 2 -14.911 9.056 -7.628 17 HH12 ARG 2 HH12 ARG 2 -16.064 8.880 -8.858 18 HH21 ARG 2 HH21 ARG 2 -15.721 5.353 -9.118 19 HH22 ARG 2 HH22 ARG 2 -16.535 6.719 -9.719 20 H GLY 3 H GLY 3 -11.886 4.100 -2.817 21 HA2 GLY 3 HA2 GLY 3 -10.436 2.403 -3.450 22 HA3 GLY 3 HA1 GLY 3 -9.373 3.621 -4.174 23 H SER 4 H SER 4 -10.656 2.728 -1.020 24 HA SER 4 HA SER 4 -8.708 4.135 0.410 25 HB2 SER 4 HB2 SER 4 -10.455 1.894 1.416 26 HB3 SER 4 HB1 SER 4 -9.754 3.228 2.332 27 HG SER 4 HG SER 4 -10.967 4.571 0.673 28 HA PRO 5 HA PRO 5 -5.241 1.589 -0.212 29 HB2 PRO 5 HB2 PRO 5 -3.860 2.311 2.085 30 HB3 PRO 5 HB1 PRO 5 -3.862 3.207 0.563 31 HG2 PRO 5 HG2 PRO 5 -5.443 3.662 3.045 32 HG3 PRO 5 HG1 PRO 5 -4.718 4.842 1.938 33 HD2 PRO 5 HD2 PRO 5 -7.330 4.317 1.927 34 HD3 PRO 5 HD1 PRO 5 -6.445 4.680 0.428 35 H ARG 6 H ARG 6 -6.428 1.511 3.169 36 HA ARG 6 HA ARG 6 -5.128 -1.023 3.547 37 HB2 ARG 6 HB2 ARG 6 -5.269 0.572 5.438 38 HB3 ARG 6 HB1 ARG 6 -7.021 0.413 5.430 39 HG2 ARG 6 HG2 ARG 6 -6.792 -1.987 5.916 40 HG3 ARG 6 HG1 ARG 6 -5.045 -1.788 5.987 41 HD2 ARG 6 HD2 ARG 6 -5.316 -0.224 7.853 42 HD3 ARG 6 HD1 ARG 6 -7.064 -0.450 7.776 43 HE ARG 6 HE ARG 6 -5.828 -2.948 7.992 44 HH11 ARG 6 HH11 ARG 6 -6.376 -0.096 9.996 45 HH12 ARG 6 HH12 ARG 6 -6.434 -0.950 11.458 46 HH21 ARG 6 HH21 ARG 6 -5.881 -4.136 9.978 47 HH22 ARG 6 HH22 ARG 6 -6.135 -3.334 11.451 48 H ALA 7 H ALA 7 -8.293 0.152 2.825 49 HA ALA 7 HA ALA 7 -9.760 -2.176 3.387 50 HB1 ALA 7 HB1 ALA 7 -10.806 0.012 2.905 51 HB2 ALA 7 HB2 ALA 7 -11.458 -1.286 1.909 52 HB3 ALA 7 HB3 ALA 7 -10.299 -0.150 1.221 53 H GLU 8 H GLU 8 -8.247 -1.042 0.397 54 HA GLU 8 HA GLU 8 -8.768 -3.343 -1.163 55 HB2 GLU 8 HB2 GLU 8 -6.465 -1.412 -1.340 56 HB3 GLU 8 HB1 GLU 8 -6.936 -2.552 -2.585 57 HG2 GLU 8 HG2 GLU 8 -9.005 -1.373 -2.937 58 HG3 GLU 8 HG1 GLU 8 -8.642 -0.285 -1.591 59 H TYR 9 H TYR 9 -6.109 -2.405 0.934 60 HA TYR 9 HA TYR 9 -4.259 -4.421 0.518 61 HB2 TYR 9 HB2 TYR 9 -3.827 -2.467 1.943 62 HB3 TYR 9 HB1 TYR 9 -5.025 -3.037 3.085 63 HD1 TYR 9 HD1 TYR 9 -4.416 -4.413 4.858 64 HD2 TYR 9 HD2 TYR 9 -1.739 -3.899 1.604 65 HE1 TYR 9 HE1 TYR 9 -2.682 -5.596 6.118 66 HE2 TYR 9 HE2 TYR 9 0.005 -5.068 2.830 67 HH TYR 9 HH TYR 9 0.601 -5.644 5.210 68 H GLU 10 H GLU 10 -6.936 -4.378 2.843 69 HA GLU 10 HA GLU 10 -6.388 -7.015 3.681 70 HB2 GLU 10 HB2 GLU 10 -8.772 -5.271 4.189 71 HB3 GLU 10 HB1 GLU 10 -8.524 -6.843 4.943 72 HG2 GLU 10 HG2 GLU 10 -6.349 -5.980 5.811 73 HG3 GLU 10 HG1 GLU 10 -6.817 -4.391 5.215 74 H VAL 11 H VAL 11 -8.610 -5.684 1.308 75 HA VAL 11 HA VAL 11 -9.928 -8.155 0.862 76 HB VAL 11 HB VAL 11 -9.560 -5.851 -1.111 77 HG11 VAL 11 HG11 VAL 11 -11.489 -8.180 -1.189 78 HG12 VAL 11 HG12 VAL 11 -10.122 -7.933 -2.275 79 HG13 VAL 11 3HG1 VAL 11 -11.489 -6.818 -2.306 80 HG21 VAL 11 HG21 VAL 11 -10.770 -5.181 0.900 81 HG22 VAL 11 HG22 VAL 11 -11.878 -6.537 0.698 82 HG23 VAL 11 HG23 VAL 11 -11.855 -5.234 -0.490 83 H CYS 12 H CYS 12 -7.021 -6.688 -0.469 84 HA CYS 12 HA CYS 12 -6.289 -8.567 -2.354 85 HB2 CYS 12 HB2 CYS 12 -5.005 -6.535 -2.110 86 HB3 CYS 12 HB1 CYS 12 -4.585 -6.936 -0.453 87 H ARG 13 H ARG 13 -5.702 -8.566 1.133 88 HA ARG 13 HA ARG 13 -4.315 -11.038 1.287 89 HB2 ARG 13 HB2 ARG 13 -6.115 -9.818 3.392 90 HB3 ARG 13 HB1 ARG 13 -4.857 -11.009 3.668 91 HG2 ARG 13 HG2 ARG 13 -3.164 -9.350 3.056 92 HG3 ARG 13 HG1 ARG 13 -4.434 -8.178 2.744 93 HD2 ARG 13 HD2 ARG 13 -3.537 -7.737 4.919 94 HD3 ARG 13 HD1 ARG 13 -5.160 -8.380 5.110 95 HE ARG 13 HE ARG 13 -2.765 -10.081 5.443 96 HH11 ARG 13 HH11 ARG 13 -5.938 -9.050 6.658 97 HH12 ARG 13 HH12 ARG 13 -5.749 -9.798 8.169 98 HH21 ARG 13 HH21 ARG 13 -2.521 -11.084 7.460 99 HH22 ARG 13 HH22 ARG 13 -3.734 -10.997 8.651 100 H LEU 14 H LEU 14 -7.714 -10.193 1.853 101 HA LEU 14 HA LEU 14 -8.714 -12.712 2.423 102 HB2 LEU 14 HB2 LEU 14 -10.106 -10.402 1.089 103 HB3 LEU 14 HB1 LEU 14 -10.925 -11.824 1.693 104 HG LEU 14 HG LEU 14 -9.370 -9.865 3.385 105 HD11 LEU 14 HD11 LEU 14 -12.341 -10.262 3.083 106 HD12 LEU 14 HD12 LEU 14 -11.412 -8.882 2.499 107 HD13 LEU 14 HD13 LEU 14 -11.553 -9.180 4.231 108 HD21 LEU 14 HD21 LEU 14 -9.336 -12.100 4.341 109 HD22 LEU 14 HD22 LEU 14 -11.081 -12.232 4.139 110 HD23 LEU 14 HD23 LEU 14 -10.413 -11.057 5.269 111 H ARG 15 H ARG 15 -8.313 -11.223 -0.754 112 HA ARG 15 HA ARG 15 -9.559 -13.182 -2.327 113 HB2 ARG 15 HB2 ARG 15 -7.085 -11.562 -2.917 114 HB3 ARG 15 HB1 ARG 15 -7.914 -12.545 -4.108 115 HG2 ARG 15 HG2 ARG 15 -9.048 -10.152 -2.672 116 HG3 ARG 15 HG1 ARG 15 -8.474 -10.199 -4.341 117 HD2 ARG 15 HD2 ARG 15 -10.186 -11.884 -4.854 118 HD3 ARG 15 HD1 ARG 15 -10.781 -11.756 -3.199 119 HE ARG 15 HE ARG 15 -10.663 -9.264 -4.558 120 HH11 ARG 15 HH11 ARG 15 -12.637 -12.166 -4.079 121 HH12 ARG 15 HH12 ARG 15 -14.105 -11.422 -4.486 122 HH21 ARG 15 HH21 ARG 15 -12.689 -8.225 -5.098 123 HH22 ARG 15 HH22 ARG 15 -14.136 -9.114 -5.068 124 H CYS 16 H CYS 16 -6.205 -12.928 -1.352 125 HA CYS 16 HA CYS 16 -5.450 -15.380 -2.502 126 HB2 CYS 16 HB2 CYS 16 -4.093 -13.623 -0.489 127 HB3 CYS 16 HB1 CYS 16 -3.312 -14.947 -1.349 128 H GLN 17 H GLN 17 -6.382 -14.430 0.759 129 HA GLN 17 HA GLN 17 -5.624 -16.831 2.021 130 HB2 GLN 17 HB2 GLN 17 -7.672 -14.771 2.827 131 HB3 GLN 17 HB1 GLN 17 -7.181 -16.116 3.842 132 HG2 GLN 17 HG2 GLN 17 -4.895 -15.267 3.878 133 HG3 GLN 17 HG1 GLN 17 -5.371 -13.936 2.827 134 HE21 GLN 17 1HE2 GLN 17 -4.259 -13.886 5.492 135 HE22 GLN 17 2HE2 GLN 17 -5.379 -13.015 6.477 136 H VAL 18 H VAL 18 -8.456 -15.959 0.222 137 HA VAL 18 HA VAL 18 -9.751 -18.399 1.090 138 HB VAL 18 HB VAL 18 -10.766 -16.262 -0.815 139 HG11 VAL 18 HG11 VAL 18 -12.213 -18.643 0.356 140 HG12 VAL 18 HG12 VAL 18 -11.744 -18.446 -1.331 141 HG13 VAL 18 3HG1 VAL 18 -12.945 -17.368 -0.619 142 HG21 VAL 18 HG21 VAL 18 -10.597 -15.481 1.486 143 HG22 VAL 18 HG22 VAL 18 -11.499 -16.888 2.046 144 HG23 VAL 18 HG23 VAL 18 -12.289 -15.683 1.030 145 H ALA 19 H ALA 19 -8.457 -17.016 -1.921 146 HA ALA 19 HA ALA 19 -9.163 -19.268 -3.500 147 HB1 ALA 19 HB1 ALA 19 -7.092 -17.155 -4.072 148 HB2 ALA 19 HB2 ALA 19 -8.810 -17.036 -4.456 149 HB3 ALA 19 HB3 ALA 19 -7.812 -18.262 -5.242 150 H GLU 20 H GLU 20 -6.130 -18.311 -1.940 151 HA GLU 20 HA GLU 20 -4.881 -20.779 -2.872 152 HB2 GLU 20 HB2 GLU 20 -3.749 -18.218 -1.771 153 HB3 GLU 20 HB1 GLU 20 -2.786 -19.665 -2.024 154 HG2 GLU 20 HG2 GLU 20 -4.293 -18.176 -4.156 155 HG3 GLU 20 HG1 GLU 20 -2.554 -18.076 -3.860 156 H ARG 21 H ARG 21 -4.218 -22.305 -1.482 157 HA ARG 21 HA ARG 21 -4.725 -21.774 1.348 158 HB2 ARG 21 HB2 ARG 21 -4.849 -24.214 1.671 159 HB3 ARG 21 HB1 ARG 21 -6.039 -23.648 0.520 160 HG2 ARG 21 HG2 ARG 21 -4.640 -24.456 -1.316 161 HG3 ARG 21 HG1 ARG 21 -3.446 -25.020 -0.142 162 HD2 ARG 21 HD2 ARG 21 -4.854 -26.875 -0.841 163 HD3 ARG 21 HD1 ARG 21 -5.148 -26.495 0.854 164 HE ARG 21 HE ARG 21 -6.904 -25.305 -1.134 165 HH11 ARG 21 HH11 ARG 21 -6.505 -27.763 1.407 166 HH12 ARG 21 HH12 ARG 21 -8.157 -28.114 1.532 167 HH21 ARG 21 HH21 ARG 21 -9.171 -25.820 -0.976 168 HH22 ARG 21 HH22 ARG 21 -9.731 -26.997 0.117 169 H GLY 22 H GLY 22 -2.360 -21.265 -0.477 170 HA2 GLY 22 HA2 GLY 22 -0.334 -22.632 1.132 171 HA3 GLY 22 HA1 GLY 22 -0.043 -21.850 -0.423 172 H VAL 23 H VAL 23 1.018 -21.519 2.383 173 HA VAL 23 HA VAL 23 0.142 -19.023 3.364 174 HB VAL 23 HB VAL 23 2.702 -20.544 3.955 175 HG11 VAL 23 HG11 VAL 23 2.948 -18.183 4.541 176 HG12 VAL 23 HG12 VAL 23 2.834 -19.175 5.995 177 HG13 VAL 23 3HG1 VAL 23 1.439 -18.244 5.449 178 HG21 VAL 23 HG21 VAL 23 1.540 -21.251 5.986 179 HG22 VAL 23 HG22 VAL 23 0.671 -21.774 4.541 180 HG23 VAL 23 HG23 VAL 23 0.099 -20.386 5.463 181 H GLU 24 H GLU 24 2.893 -19.978 1.346 182 HA GLU 24 HA GLU 24 4.065 -17.433 1.364 183 HB2 GLU 24 HB2 GLU 24 4.415 -19.743 -0.502 184 HB3 GLU 24 HB1 GLU 24 5.233 -18.210 -0.763 185 HG2 GLU 24 HG2 GLU 24 5.469 -19.928 1.692 186 HG3 GLU 24 HG1 GLU 24 6.652 -19.805 0.391 187 H GLN 25 H GLN 25 1.656 -18.800 -0.812 188 HA GLN 25 HA GLN 25 1.809 -16.630 -2.620 189 HB2 GLN 25 HB2 GLN 25 -0.593 -18.400 -2.095 190 HB3 GLN 25 HB1 GLN 25 -0.481 -17.228 -3.397 191 HG2 GLN 25 HG2 GLN 25 0.011 -19.197 -4.459 192 HG3 GLN 25 HG1 GLN 25 1.616 -18.569 -4.095 193 HE21 GLN 25 1HE2 GLN 25 -0.710 -20.967 -3.480 194 HE22 GLN 25 2HE2 GLN 25 0.297 -22.032 -2.544 195 H GLN 26 H GLN 26 -0.244 -17.207 0.170 196 HA GLN 26 HA GLN 26 -1.673 -14.756 0.059 197 HB2 GLN 26 HB2 GLN 26 -0.949 -16.518 2.404 198 HB3 GLN 26 HB1 GLN 26 -2.070 -15.170 2.487 199 HG2 GLN 26 HG2 GLN 26 -3.567 -16.290 0.939 200 HG3 GLN 26 HG1 GLN 26 -2.421 -17.622 0.776 201 HE21 GLN 26 1HE2 GLN 26 -4.104 -19.036 1.527 202 HE22 GLN 26 2HE2 GLN 26 -4.448 -19.147 3.202 203 H ARG 27 H ARG 27 1.312 -15.673 1.666 204 HA ARG 27 HA ARG 27 1.787 -13.235 2.926 205 HB2 ARG 27 HB2 ARG 27 2.883 -15.258 3.617 206 HB3 ARG 27 HB1 ARG 27 3.647 -15.424 2.048 207 HG2 ARG 27 HG2 ARG 27 5.062 -13.578 2.456 208 HG3 ARG 27 HG1 ARG 27 4.178 -13.147 3.921 209 HD2 ARG 27 HD2 ARG 27 5.608 -15.750 3.507 210 HD3 ARG 27 HD1 ARG 27 6.317 -14.353 4.322 211 HE ARG 27 HE ARG 27 4.174 -14.621 5.782 212 HH11 ARG 27 HH11 ARG 27 5.980 -17.354 4.424 213 HH12 ARG 27 HH12 ARG 27 5.878 -18.279 5.853 214 HH21 ARG 27 HH21 ARG 27 3.968 -15.974 7.698 215 HH22 ARG 27 HH22 ARG 27 4.729 -17.499 7.719 216 H LYS 28 H LYS 28 2.888 -14.425 -0.257 217 HA LYS 28 HA LYS 28 4.334 -12.094 -0.897 218 HB2 LYS 28 HB2 LYS 28 3.033 -14.133 -2.715 219 HB3 LYS 28 HB1 LYS 28 4.041 -12.815 -3.293 220 HG2 LYS 28 HG2 LYS 28 5.938 -13.696 -2.035 221 HG3 LYS 28 HG1 LYS 28 4.927 -14.997 -1.413 222 HD2 LYS 28 HD2 LYS 28 6.300 -15.800 -3.268 223 HD3 LYS 28 HD1 LYS 28 4.595 -15.823 -3.707 224 HE2 LYS 28 HE2 LYS 28 4.860 -13.783 -4.977 225 HE3 LYS 28 HE1 LYS 28 6.537 -13.633 -4.458 226 HZ1 LYS 28 HZ1 LYS 28 6.366 -14.525 -6.678 227 HZ2 LYS 28 HZ2 LYS 28 5.450 -15.846 -6.132 228 HZ3 LYS 28 HZ3 LYS 28 7.048 -15.649 -5.633 229 H CYS 29 H CYS 29 0.960 -12.950 -1.276 230 HA CYS 29 HA CYS 29 0.086 -10.736 -2.733 231 HB2 CYS 29 HB2 CYS 29 -1.255 -12.385 -0.614 232 HB3 CYS 29 HB1 CYS 29 -2.128 -11.136 -1.465 233 H GLU 30 H GLU 30 0.457 -11.190 0.760 234 HA GLU 30 HA GLU 30 -0.444 -8.640 1.497 235 HB2 GLU 30 HB2 GLU 30 1.497 -10.446 2.958 236 HB3 GLU 30 HB1 GLU 30 0.623 -9.091 3.664 237 HG2 GLU 30 HG2 GLU 30 -1.488 -10.223 3.221 238 HG3 GLU 30 HG1 GLU 30 -0.617 -11.579 2.519 239 H GLN 31 H GLN 31 2.789 -9.917 0.926 240 HA GLN 31 HA GLN 31 4.291 -7.629 1.397 241 HB2 GLN 31 HB2 GLN 31 4.731 -9.888 -0.534 242 HB3 GLN 31 HB1 GLN 31 5.913 -8.617 -0.275 243 HG2 GLN 31 HG2 GLN 31 6.198 -9.251 2.005 244 HG3 GLN 31 HG1 GLN 31 4.846 -10.379 1.907 245 HE21 GLN 31 1HE2 GLN 31 6.183 -12.020 2.571 246 HE22 GLN 31 2HE2 GLN 31 7.307 -12.801 1.515 247 H VAL 32 H VAL 32 3.089 -8.729 -1.791 248 HA VAL 32 HA VAL 32 3.981 -6.512 -3.248 249 HB VAL 32 HB VAL 32 1.635 -8.355 -3.828 250 HG11 VAL 32 HG11 VAL 32 1.781 -7.591 -6.160 251 HG12 VAL 32 HG12 VAL 32 3.017 -6.422 -5.697 252 HG13 VAL 32 3HG1 VAL 32 1.374 -6.257 -5.078 253 HG21 VAL 32 HG21 VAL 32 3.784 -9.489 -3.731 254 HG22 VAL 32 HG22 VAL 32 4.461 -8.328 -4.874 255 HG23 VAL 32 HG23 VAL 32 3.191 -9.433 -5.391 256 H CYS 33 H CYS 33 0.841 -7.054 -1.689 257 HA CYS 33 HA CYS 33 -0.114 -4.548 -2.583 258 HB2 CYS 33 HB2 CYS 33 -1.191 -6.509 -0.571 259 HB3 CYS 33 HB1 CYS 33 -2.013 -4.996 -0.942 260 H GLU 34 H GLU 34 1.638 -5.564 0.259 261 HA GLU 34 HA GLU 34 1.132 -3.193 1.723 262 HB2 GLU 34 HB2 GLU 34 1.940 -5.443 2.665 263 HB3 GLU 34 HB1 GLU 34 3.512 -5.020 2.032 264 HG2 GLU 34 HG2 GLU 34 3.768 -3.229 3.520 265 HG3 GLU 34 HG1 GLU 34 2.059 -3.245 3.956 266 H GLU 35 H GLU 35 3.544 -4.195 -0.638 267 HA GLU 35 HA GLU 35 5.248 -1.962 -0.462 268 HB2 GLU 35 HB2 GLU 35 4.452 -3.490 -2.949 269 HB3 GLU 35 HB1 GLU 35 5.804 -2.381 -2.836 270 HG2 GLU 35 HG2 GLU 35 6.845 -3.888 -1.187 271 HG3 GLU 35 HG1 GLU 35 5.501 -5.009 -1.415 272 H ARG 36 H ARG 36 2.371 -2.579 -2.389 273 HA ARG 36 HA ARG 36 2.155 -0.144 -3.762 274 HB2 ARG 36 HB2 ARG 36 0.771 -2.278 -4.052 275 HB3 ARG 36 HB1 ARG 36 -0.201 -1.696 -2.711 276 HG2 ARG 36 HG2 ARG 36 -0.444 0.451 -4.102 277 HG3 ARG 36 HG1 ARG 36 0.089 -0.549 -5.453 278 HD2 ARG 36 HD2 ARG 36 -2.290 -0.597 -5.448 279 HD3 ARG 36 HD1 ARG 36 -1.746 -2.162 -4.829 280 HE ARG 36 HE ARG 36 -2.026 -0.863 -2.580 281 HH11 ARG 36 HH11 ARG 36 -4.256 -1.100 -5.307 282 HH12 ARG 36 HH12 ARG 36 -5.616 -0.583 -4.422 283 HH21 ARG 36 HH21 ARG 36 -3.889 -0.112 -1.367 284 HH22 ARG 36 HH22 ARG 36 -5.388 0.046 -2.189 285 H LEU 37 H LEU 37 1.026 -1.092 -0.577 286 HA LEU 37 HA LEU 37 -0.397 1.230 0.127 287 HB2 LEU 37 HB2 LEU 37 0.779 -1.087 1.510 288 HB3 LEU 37 HB1 LEU 37 0.558 0.311 2.524 289 HG LEU 37 HG LEU 37 -1.299 -1.371 2.597 290 HD11 LEU 37 HD11 LEU 37 -1.620 0.933 3.290 291 HD12 LEU 37 HD12 LEU 37 -3.068 0.279 2.526 292 HD13 LEU 37 HD13 LEU 37 -2.016 1.380 1.630 293 HD21 LEU 37 HD21 LEU 37 -2.956 -1.275 0.724 294 HD22 LEU 37 HD22 LEU 37 -1.431 -2.040 0.294 295 HD23 LEU 37 HD23 LEU 37 -1.759 -0.393 -0.221 296 H ARG 38 H ARG 38 2.942 0.323 0.675 297 HA ARG 38 HA ARG 38 3.658 2.698 2.009 298 HB2 ARG 38 HB2 ARG 38 4.869 0.557 2.209 299 HB3 ARG 38 HB1 ARG 38 5.394 0.716 0.542 300 HG2 ARG 38 HG2 ARG 38 6.684 2.672 1.090 301 HG3 ARG 38 HG1 ARG 38 6.081 2.641 2.749 302 HD2 ARG 38 HD2 ARG 38 7.101 0.441 3.063 303 HD3 ARG 38 HD1 ARG 38 7.730 0.501 1.420 304 HE ARG 38 HE ARG 38 8.514 2.771 2.917 305 HH11 ARG 38 HH11 ARG 38 9.213 -0.669 2.591 306 HH12 ARG 38 HH12 ARG 38 10.861 -0.500 2.998 307 HH21 ARG 38 HH21 ARG 38 10.743 2.996 3.475 308 HH22 ARG 38 HH22 ARG 38 11.740 1.610 3.510 309 H GLU 39 H GLU 39 3.945 1.644 -1.359 310 HA GLU 39 HA GLU 39 5.314 3.888 -2.327 311 HB2 GLU 39 HB2 GLU 39 3.443 2.023 -3.784 312 HB3 GLU 39 HB1 GLU 39 4.466 3.215 -4.570 313 HG2 GLU 39 HG2 GLU 39 5.405 0.874 -2.924 314 HG3 GLU 39 HG1 GLU 39 5.460 1.005 -4.681 315 H ARG 40 H ARG 40 2.014 3.590 -1.429 316 HA ARG 40 HA ARG 40 1.172 5.893 -2.954 317 HB2 ARG 40 HB2 ARG 40 -0.465 4.113 -2.412 318 HB3 ARG 40 HB1 ARG 40 -0.269 4.460 -0.699 319 HG2 ARG 40 HG2 ARG 40 -1.089 6.778 -1.138 320 HG3 ARG 40 HG1 ARG 40 -1.418 6.299 -2.796 321 HD2 ARG 40 HD2 ARG 40 -2.650 5.079 -0.327 322 HD3 ARG 40 HD1 ARG 40 -3.437 6.243 -1.383 323 HE ARG 40 HE ARG 40 -2.531 3.833 -2.674 324 HH11 ARG 40 HH11 ARG 40 -5.362 5.501 -1.229 325 HH12 ARG 40 HH12 ARG 40 -6.433 4.294 -1.764 326 HH21 ARG 40 HH21 ARG 40 -4.091 2.257 -3.343 327 HH22 ARG 40 HH22 ARG 40 -5.730 2.394 -2.927 328 H GLU 41 H GLU 41 1.925 5.183 0.448 329 HA GLU 41 HA GLU 41 1.405 7.962 1.117 330 HB2 GLU 41 HB2 GLU 41 1.690 7.263 3.450 331 HB3 GLU 41 HB1 GLU 41 0.451 6.361 2.594 332 HG2 GLU 41 HG2 GLU 41 2.094 4.524 2.287 333 HG3 GLU 41 HG1 GLU 41 3.221 5.429 3.299 334 H GLN 42 H GLN 42 4.195 5.858 0.871 335 HA GLN 42 HA GLN 42 5.897 7.949 1.973 336 HB2 GLN 42 HB2 GLN 42 6.269 5.575 2.571 337 HB3 GLN 42 HB1 GLN 42 6.554 5.206 0.881 338 HG2 GLN 42 HG2 GLN 42 8.475 6.797 0.951 339 HG3 GLN 42 HG1 GLN 42 8.240 6.903 2.696 340 HE21 GLN 42 1HE2 GLN 42 9.115 4.851 0.057 341 HE22 GLN 42 2HE2 GLN 42 9.904 3.634 0.973 342 H GLY 43 H GLY 43 4.728 6.716 -0.959 343 HA2 GLY 43 HA2 GLY 43 6.888 7.673 -2.602 344 HA3 GLY 43 HA1 GLY 43 5.380 6.947 -3.149 345 H ARG 44 H ARG 44 7.111 9.707 -3.163 346 HA ARG 44 HA ARG 44 4.700 11.305 -3.424 347 HB2 ARG 44 HB2 ARG 44 7.446 12.214 -2.552 348 HB3 ARG 44 HB1 ARG 44 6.102 13.291 -2.904 349 HG2 ARG 44 HG2 ARG 44 6.254 11.247 -0.697 350 HG3 ARG 44 HG1 ARG 44 6.266 13.006 -0.530 351 HD2 ARG 44 HD2 ARG 44 3.997 13.093 -1.488 352 HD3 ARG 44 HD1 ARG 44 4.003 11.340 -1.619 353 HE ARG 44 HE ARG 44 4.331 12.609 0.978 354 HH11 ARG 44 HH11 ARG 44 2.541 10.421 -1.165 355 HH12 ARG 44 HH12 ARG 44 1.376 10.005 -0.006 356 HH21 ARG 44 HH21 ARG 44 2.792 12.000 2.593 357 HH22 ARG 44 HH22 ARG 44 1.558 10.889 2.236 358 H GLY 45 H GLY 45 5.067 13.195 -4.881 359 HA2 GLY 45 HA2 GLY 45 5.556 13.959 -7.002 360 HA3 GLY 45 HA1 GLY 45 6.856 12.765 -7.088 361 H GLU 46 H GLU 46 3.787 11.742 -6.126 362 HA GLU 46 HA GLU 46 2.761 10.953 -8.660 363 HB2 GLU 46 HB2 GLU 46 4.563 9.245 -8.260 364 HB3 GLU 46 HB1 GLU 46 3.793 8.834 -6.740 365 HG2 GLU 46 HG2 GLU 46 1.833 8.037 -7.924 366 HG3 GLU 46 HG1 GLU 46 2.552 8.508 -9.463 367 H ASP 47 H ASP 47 0.814 11.678 -8.164 368 HA ASP 47 HA ASP 47 -0.197 11.425 -5.456 369 HB2 ASP 47 HB2 ASP 47 -1.198 12.994 -7.815 370 HB3 ASP 47 HB1 ASP 47 -2.146 12.800 -6.350 371 H VAL 48 H VAL 48 -0.782 9.452 -5.167 372 HA VAL 48 HA VAL 48 -3.028 8.477 -6.772 373 HB VAL 48 HB VAL 48 -1.028 6.873 -5.128 374 HG11 VAL 48 HG11 VAL 48 -2.163 4.890 -6.008 375 HG12 VAL 48 HG12 VAL 48 -3.343 5.922 -6.813 376 HG13 VAL 48 3HG1 VAL 48 -3.262 5.884 -5.051 377 HG21 VAL 48 HG21 VAL 48 -0.082 7.670 -7.224 378 HG22 VAL 48 HG22 VAL 48 -1.446 6.992 -8.113 379 HG23 VAL 48 HG23 VAL 48 -0.322 5.923 -7.274 380 H ASP 49 H ASP 49 -4.801 8.954 -5.702 381 HA ASP 49 HA ASP 49 -6.348 9.230 -4.127 382 HB2 ASP 49 HB2 ASP 49 -6.165 6.924 -3.567 383 HB3 ASP 49 HB1 ASP 49 -4.668 7.183 -2.689 Start of MODEL 7 1 H PCA 1 H PGL 1 -9.405 2.677 -9.643 2 HA PCA 1 HA PGL 1 -11.360 1.138 -9.375 3 HB2 PCA 1 HB1 PGL 1 -11.189 -0.664 -10.760 4 HB3 PCA 1 HB2 PGL 1 -9.991 -1.344 -9.624 5 HG2 PCA 1 HG1 PGL 1 -9.521 -0.179 -12.260 6 HG3 PCA 1 HG2 PGL 1 -8.341 -0.945 -11.141 7 H ARG 2 H ARG 2 -8.462 1.665 -8.069 8 HA ARG 2 HA ARG 2 -9.115 0.176 -5.646 9 HB2 ARG 2 HB2 ARG 2 -6.601 0.176 -5.177 10 HB3 ARG 2 HB1 ARG 2 -7.170 -0.912 -6.426 11 HG2 ARG 2 HG2 ARG 2 -6.390 0.621 -8.145 12 HG3 ARG 2 HG1 ARG 2 -5.874 1.764 -6.904 13 HD2 ARG 2 HD2 ARG 2 -3.987 0.436 -7.763 14 HD3 ARG 2 HD1 ARG 2 -4.273 0.147 -6.051 15 HE ARG 2 HE ARG 2 -5.648 -1.761 -7.581 16 HH11 ARG 2 HH11 ARG 2 -2.284 -0.882 -6.765 17 HH12 ARG 2 HH12 ARG 2 -1.708 -2.472 -6.813 18 HH21 ARG 2 HH21 ARG 2 -4.820 -4.019 -7.602 19 HH22 ARG 2 HH22 ARG 2 -3.184 -4.269 -7.254 20 H GLY 3 H GLY 3 -9.944 1.565 -4.323 21 HA2 GLY 3 HA2 GLY 3 -8.992 4.313 -4.358 22 HA3 GLY 3 HA1 GLY 3 -10.526 3.758 -3.712 23 H SER 4 H SER 4 -10.337 2.350 -1.707 24 HA SER 4 HA SER 4 -8.742 3.877 0.143 25 HB2 SER 4 HB2 SER 4 -10.482 1.520 0.821 26 HB3 SER 4 HB1 SER 4 -10.095 2.927 1.805 27 HG SER 4 HG SER 4 -11.131 4.105 -0.067 28 HA PRO 5 HA PRO 5 -5.383 1.018 -0.504 29 HB2 PRO 5 HB2 PRO 5 -3.681 2.058 1.360 30 HB3 PRO 5 HB1 PRO 5 -3.941 2.761 -0.237 31 HG2 PRO 5 HG2 PRO 5 -5.134 3.535 2.392 32 HG3 PRO 5 HG1 PRO 5 -4.530 4.584 1.096 33 HD2 PRO 5 HD2 PRO 5 -7.143 4.119 1.494 34 HD3 PRO 5 HD1 PRO 5 -6.476 4.371 -0.128 35 H ARG 6 H ARG 6 -6.532 1.602 2.773 36 HA ARG 6 HA ARG 6 -5.125 -0.737 3.753 37 HB2 ARG 6 HB2 ARG 6 -7.076 1.091 5.183 38 HB3 ARG 6 HB1 ARG 6 -6.124 -0.179 5.938 39 HG2 ARG 6 HG2 ARG 6 -4.062 0.948 5.302 40 HG3 ARG 6 HG1 ARG 6 -4.997 2.206 4.503 41 HD2 ARG 6 HD2 ARG 6 -5.110 1.555 7.438 42 HD3 ARG 6 HD1 ARG 6 -4.170 2.864 6.731 43 HE ARG 6 HE ARG 6 -7.024 2.876 6.181 44 HH11 ARG 6 HH11 ARG 6 -4.366 4.171 8.127 45 HH12 ARG 6 HH12 ARG 6 -5.264 5.479 8.728 46 HH21 ARG 6 HH21 ARG 6 -8.250 4.703 7.000 47 HH22 ARG 6 HH22 ARG 6 -7.498 5.792 8.075 48 H ALA 7 H ALA 7 -8.282 0.114 2.715 49 HA ALA 7 HA ALA 7 -9.619 -2.274 3.496 50 HB1 ALA 7 HB1 ALA 7 -10.150 -0.452 1.145 51 HB2 ALA 7 HB2 ALA 7 -10.833 -0.247 2.759 52 HB3 ALA 7 HB3 ALA 7 -11.275 -1.648 1.779 53 H GLU 8 H GLU 8 -8.099 -1.160 0.523 54 HA GLU 8 HA GLU 8 -8.169 -3.330 -1.142 55 HB2 GLU 8 HB2 GLU 8 -6.031 -1.296 -0.617 56 HB3 GLU 8 HB1 GLU 8 -5.849 -2.527 -1.853 57 HG2 GLU 8 HG2 GLU 8 -8.108 -0.555 -1.751 58 HG3 GLU 8 HG1 GLU 8 -6.625 -0.335 -2.687 59 H TYR 9 H TYR 9 -5.739 -2.569 1.271 60 HA TYR 9 HA TYR 9 -4.033 -4.690 0.926 61 HB2 TYR 9 HB2 TYR 9 -3.505 -2.739 2.266 62 HB3 TYR 9 HB1 TYR 9 -4.688 -3.222 3.472 63 HD1 TYR 9 HD1 TYR 9 -1.527 -4.247 1.860 64 HD2 TYR 9 HD2 TYR 9 -4.136 -4.693 5.161 65 HE1 TYR 9 HE1 TYR 9 0.171 -5.587 2.986 66 HE2 TYR 9 HE2 TYR 9 -2.478 -6.042 6.328 67 HH TYR 9 HH TYR 9 -0.485 -7.459 5.728 68 H GLU 10 H GLU 10 -6.740 -4.528 3.248 69 HA GLU 10 HA GLU 10 -6.284 -7.146 4.206 70 HB2 GLU 10 HB2 GLU 10 -8.539 -5.228 4.488 71 HB3 GLU 10 HB1 GLU 10 -8.687 -6.892 5.068 72 HG2 GLU 10 HG2 GLU 10 -6.551 -4.964 5.880 73 HG3 GLU 10 HG1 GLU 10 -8.024 -5.300 6.802 74 H VAL 11 H VAL 11 -8.496 -5.900 1.757 75 HA VAL 11 HA VAL 11 -9.757 -8.410 1.401 76 HB VAL 11 HB VAL 11 -9.621 -6.116 -0.588 77 HG11 VAL 11 HG11 VAL 11 -11.698 -7.080 -1.482 78 HG12 VAL 11 HG12 VAL 11 -11.560 -8.418 -0.343 79 HG13 VAL 11 3HG1 VAL 11 -10.352 -8.213 -1.610 80 HG21 VAL 11 HG21 VAL 11 -11.672 -6.730 1.532 81 HG22 VAL 11 HG22 VAL 11 -11.781 -5.453 0.319 82 HG23 VAL 11 HG23 VAL 11 -10.522 -5.392 1.552 83 H CYS 12 H CYS 12 -6.962 -6.888 -0.016 84 HA CYS 12 HA CYS 12 -6.297 -8.602 -2.084 85 HB2 CYS 12 HB2 CYS 12 -5.057 -6.569 -1.629 86 HB3 CYS 12 HB1 CYS 12 -4.556 -7.178 -0.064 87 H ARG 13 H ARG 13 -5.629 -8.905 1.368 88 HA ARG 13 HA ARG 13 -4.189 -11.378 1.228 89 HB2 ARG 13 HB2 ARG 13 -5.726 -10.258 3.599 90 HB3 ARG 13 HB1 ARG 13 -4.365 -11.371 3.650 91 HG2 ARG 13 HG2 ARG 13 -2.854 -9.635 2.918 92 HG3 ARG 13 HG1 ARG 13 -4.193 -8.536 2.653 93 HD2 ARG 13 HD2 ARG 13 -3.224 -7.862 4.692 94 HD3 ARG 13 HD1 ARG 13 -4.689 -8.724 5.132 95 HE ARG 13 HE ARG 13 -2.250 -10.305 5.161 96 HH11 ARG 13 HH11 ARG 13 -4.433 -8.273 7.127 97 HH12 ARG 13 HH12 ARG 13 -3.861 -8.919 8.596 98 HH21 ARG 13 HH21 ARG 13 -1.450 -11.070 7.156 99 HH22 ARG 13 HH22 ARG 13 -2.103 -10.529 8.637 100 H LEU 14 H LEU 14 -7.510 -10.452 1.973 101 HA LEU 14 HA LEU 14 -8.576 -12.940 2.595 102 HB2 LEU 14 HB2 LEU 14 -9.718 -10.806 2.999 103 HB3 LEU 14 HB1 LEU 14 -9.935 -10.600 1.277 104 HG LEU 14 HG LEU 14 -11.410 -12.577 1.226 105 HD11 LEU 14 HD11 LEU 14 -12.245 -13.523 3.322 106 HD12 LEU 14 HD12 LEU 14 -11.078 -12.553 4.223 107 HD13 LEU 14 HD13 LEU 14 -10.518 -13.807 3.118 108 HD21 LEU 14 HD21 LEU 14 -12.202 -10.456 3.219 109 HD22 LEU 14 HD22 LEU 14 -13.308 -11.533 2.368 110 HD23 LEU 14 HD23 LEU 14 -12.360 -10.351 1.466 111 H ARG 15 H ARG 15 -8.401 -11.328 -0.565 112 HA ARG 15 HA ARG 15 -9.824 -13.174 -2.100 113 HB2 ARG 15 HB2 ARG 15 -7.431 -11.524 -2.935 114 HB3 ARG 15 HB1 ARG 15 -8.462 -12.399 -4.050 115 HG2 ARG 15 HG2 ARG 15 -9.307 -10.127 -2.269 116 HG3 ARG 15 HG1 ARG 15 -8.977 -10.025 -3.997 117 HD2 ARG 15 HD2 ARG 15 -10.832 -11.566 -4.439 118 HD3 ARG 15 HD1 ARG 15 -11.149 -11.678 -2.706 119 HE ARG 15 HE ARG 15 -11.142 -9.001 -3.525 120 HH11 ARG 15 HH11 ARG 15 -13.164 -11.886 -3.833 121 HH12 ARG 15 HH12 ARG 15 -14.637 -11.048 -3.849 122 HH21 ARG 15 HH21 ARG 15 -13.178 -7.821 -3.546 123 HH22 ARG 15 HH22 ARG 15 -14.634 -8.661 -3.666 124 H CYS 16 H CYS 16 -6.390 -13.094 -1.362 125 HA CYS 16 HA CYS 16 -5.766 -15.385 -2.846 126 HB2 CYS 16 HB2 CYS 16 -4.309 -13.984 -0.624 127 HB3 CYS 16 HB1 CYS 16 -3.578 -15.253 -1.596 128 H GLN 17 H GLN 17 -6.756 -14.946 0.498 129 HA GLN 17 HA GLN 17 -6.141 -17.576 1.394 130 HB2 GLN 17 HB2 GLN 17 -8.178 -15.605 2.389 131 HB3 GLN 17 HB1 GLN 17 -7.703 -17.063 3.247 132 HG2 GLN 17 HG2 GLN 17 -5.458 -16.237 3.500 133 HG3 GLN 17 HG1 GLN 17 -5.832 -14.824 2.518 134 HE21 GLN 17 1HE2 GLN 17 -8.480 -14.494 3.779 135 HE22 GLN 17 2HE2 GLN 17 -8.163 -13.859 5.344 136 H VAL 18 H VAL 18 -8.711 -16.312 -0.473 137 HA VAL 18 HA VAL 18 -10.405 -18.651 -0.018 138 HB VAL 18 HB VAL 18 -10.890 -16.263 -1.816 139 HG11 VAL 18 HG11 VAL 18 -12.158 -18.219 -2.531 140 HG12 VAL 18 HG12 VAL 18 -13.235 -17.002 -1.849 141 HG13 VAL 18 3HG1 VAL 18 -12.795 -18.422 -0.900 142 HG21 VAL 18 HG21 VAL 18 -12.453 -15.494 -0.076 143 HG22 VAL 18 HG22 VAL 18 -10.794 -15.582 0.515 144 HG23 VAL 18 HG23 VAL 18 -11.952 -16.836 0.952 145 H ALA 19 H ALA 19 -8.552 -17.103 -2.557 146 HA ALA 19 HA ALA 19 -9.271 -18.994 -4.569 147 HB1 ALA 19 HB1 ALA 19 -8.625 -16.707 -5.123 148 HB2 ALA 19 HB2 ALA 19 -7.569 -17.882 -5.912 149 HB3 ALA 19 HB3 ALA 19 -7.008 -17.010 -4.487 150 H GLU 20 H GLU 20 -6.439 -18.504 -2.502 151 HA GLU 20 HA GLU 20 -5.325 -21.036 -3.441 152 HB2 GLU 20 HB2 GLU 20 -3.960 -18.594 -2.307 153 HB3 GLU 20 HB1 GLU 20 -3.156 -20.067 -2.810 154 HG2 GLU 20 HG2 GLU 20 -4.687 -18.200 -4.603 155 HG3 GLU 20 HG1 GLU 20 -2.932 -18.263 -4.449 156 H ARG 21 H ARG 21 -4.101 -22.147 -1.724 157 HA ARG 21 HA ARG 21 -4.940 -21.408 1.000 158 HB2 ARG 21 HB2 ARG 21 -4.721 -24.195 -0.155 159 HB3 ARG 21 HB1 ARG 21 -4.895 -23.851 1.556 160 HG2 ARG 21 HG2 ARG 21 -6.876 -23.210 -0.610 161 HG3 ARG 21 HG1 ARG 21 -7.015 -24.501 0.583 162 HD2 ARG 21 HD2 ARG 21 -7.049 -21.517 1.087 163 HD3 ARG 21 HD1 ARG 21 -8.394 -22.635 1.266 164 HE ARG 21 HE ARG 21 -6.781 -23.704 2.988 165 HH11 ARG 21 HH11 ARG 21 -7.418 -20.241 2.473 166 HH12 ARG 21 HH12 ARG 21 -7.022 -19.804 4.068 167 HH21 ARG 21 HH21 ARG 21 -6.192 -23.046 5.213 168 HH22 ARG 21 HH22 ARG 21 -6.267 -21.384 5.597 169 H GLY 22 H GLY 22 -2.487 -21.027 -0.753 170 HA2 GLY 22 HA2 GLY 22 -0.550 -22.554 0.811 171 HA3 GLY 22 HA1 GLY 22 -0.236 -21.711 -0.703 172 H VAL 23 H VAL 23 0.940 -21.642 2.101 173 HA VAL 23 HA VAL 23 0.320 -19.095 3.178 174 HB VAL 23 HB VAL 23 1.298 -20.917 4.554 175 HG11 VAL 23 HG11 VAL 23 2.933 -21.842 3.057 176 HG12 VAL 23 HG12 VAL 23 3.726 -21.327 4.548 177 HG13 VAL 23 3HG1 VAL 23 3.860 -20.344 3.091 178 HG21 VAL 23 HG21 VAL 23 1.381 -18.661 5.409 179 HG22 VAL 23 HG22 VAL 23 2.899 -18.365 4.563 180 HG23 VAL 23 HG23 VAL 23 2.840 -19.530 5.885 181 H GLU 24 H GLU 24 2.758 -20.199 0.857 182 HA GLU 24 HA GLU 24 4.224 -17.796 0.849 183 HB2 GLU 24 HB2 GLU 24 5.172 -19.943 0.143 184 HB3 GLU 24 HB1 GLU 24 3.993 -20.042 -1.154 185 HG2 GLU 24 HG2 GLU 24 4.892 -18.038 -2.112 186 HG3 GLU 24 HG1 GLU 24 6.137 -18.003 -0.853 187 H GLN 25 H GLN 25 1.508 -19.132 -0.856 188 HA GLN 25 HA GLN 25 1.266 -17.298 -2.959 189 HB2 GLN 25 HB2 GLN 25 -0.989 -18.661 -1.461 190 HB3 GLN 25 HB1 GLN 25 -1.097 -17.949 -3.064 191 HG2 GLN 25 HG2 GLN 25 0.598 -20.319 -2.306 192 HG3 GLN 25 HG1 GLN 25 -0.950 -20.389 -3.144 193 HE21 GLN 25 1HE2 GLN 25 -1.046 -19.813 -5.300 194 HE22 GLN 25 2HE2 GLN 25 0.375 -19.612 -6.258 195 H GLN 26 H GLN 26 -0.381 -17.296 0.220 196 HA GLN 26 HA GLN 26 -1.376 -14.711 -0.053 197 HB2 GLN 26 HB2 GLN 26 -0.973 -16.456 2.351 198 HB3 GLN 26 HB1 GLN 26 -1.488 -14.786 2.533 199 HG2 GLN 26 HG2 GLN 26 -3.433 -16.140 2.564 200 HG3 GLN 26 HG1 GLN 26 -3.390 -15.285 1.024 201 HE21 GLN 26 1HE2 GLN 26 -3.289 -18.321 2.600 202 HE22 GLN 26 2HE2 GLN 26 -3.361 -19.280 1.162 203 H ARG 27 H ARG 27 1.681 -15.785 1.423 204 HA ARG 27 HA ARG 27 2.347 -13.235 2.363 205 HB2 ARG 27 HB2 ARG 27 4.177 -15.517 1.600 206 HB3 ARG 27 HB1 ARG 27 4.769 -14.013 2.290 207 HG2 ARG 27 HG2 ARG 27 3.350 -14.402 4.278 208 HG3 ARG 27 HG1 ARG 27 2.858 -15.944 3.586 209 HD2 ARG 27 HD2 ARG 27 5.174 -16.719 3.642 210 HD3 ARG 27 HD1 ARG 27 5.692 -15.163 4.299 211 HE ARG 27 HE ARG 27 3.654 -16.304 5.876 212 HH11 ARG 27 HH11 ARG 27 7.145 -16.663 5.271 213 HH12 ARG 27 HH12 ARG 27 7.485 -17.294 6.809 214 HH21 ARG 27 HH21 ARG 27 4.153 -17.171 8.013 215 HH22 ARG 27 HH22 ARG 27 5.744 -17.588 8.401 216 H LYS 28 H LYS 28 2.959 -14.652 -0.814 217 HA LYS 28 HA LYS 28 4.382 -12.447 -1.840 218 HB2 LYS 28 HB2 LYS 28 2.622 -14.463 -3.236 219 HB3 LYS 28 HB1 LYS 28 3.533 -13.238 -4.099 220 HG2 LYS 28 HG2 LYS 28 5.624 -14.200 -3.228 221 HG3 LYS 28 HG1 LYS 28 4.686 -15.434 -2.381 222 HD2 LYS 28 HD2 LYS 28 3.802 -16.251 -4.490 223 HD3 LYS 28 HD1 LYS 28 4.659 -14.985 -5.366 224 HE2 LYS 28 HE2 LYS 28 5.948 -17.200 -3.760 225 HE3 LYS 28 HE1 LYS 28 5.774 -17.165 -5.511 226 HZ1 LYS 28 HZ1 LYS 28 7.374 -15.277 -3.872 227 HZ2 LYS 28 HZ2 LYS 28 7.144 -15.135 -5.523 228 HZ3 LYS 28 HZ3 LYS 28 7.965 -16.470 -4.907 229 H CYS 29 H CYS 29 0.910 -13.158 -1.760 230 HA CYS 29 HA CYS 29 -0.066 -10.928 -3.137 231 HB2 CYS 29 HB2 CYS 29 -1.247 -12.436 -0.807 232 HB3 CYS 29 HB1 CYS 29 -2.141 -11.260 -1.749 233 H GLU 30 H GLU 30 0.641 -11.378 0.297 234 HA GLU 30 HA GLU 30 -0.194 -8.847 1.134 235 HB2 GLU 30 HB2 GLU 30 1.850 -10.665 2.393 236 HB3 GLU 30 HB1 GLU 30 1.074 -9.295 3.178 237 HG2 GLU 30 HG2 GLU 30 -1.093 -10.384 2.895 238 HG3 GLU 30 HG1 GLU 30 -0.289 -11.774 2.173 239 H GLN 31 H GLN 31 2.976 -10.070 0.161 240 HA GLN 31 HA GLN 31 4.444 -7.748 0.684 241 HB2 GLN 31 HB2 GLN 31 5.476 -9.920 0.120 242 HB3 GLN 31 HB1 GLN 31 4.891 -9.760 -1.528 243 HG2 GLN 31 HG2 GLN 31 7.230 -9.184 -1.429 244 HG3 GLN 31 HG1 GLN 31 6.280 -7.752 -1.810 245 HE21 GLN 31 1HE2 GLN 31 7.926 -6.368 -1.084 246 HE22 GLN 31 2HE2 GLN 31 8.244 -6.161 0.589 247 H VAL 32 H VAL 32 2.874 -8.753 -2.340 248 HA VAL 32 HA VAL 32 3.521 -6.547 -3.920 249 HB VAL 32 HB VAL 32 0.967 -8.201 -4.010 250 HG11 VAL 32 HG11 VAL 32 0.693 -6.095 -5.228 251 HG12 VAL 32 HG12 VAL 32 0.737 -7.470 -6.329 252 HG13 VAL 32 3HG1 VAL 32 2.153 -6.436 -6.156 253 HG21 VAL 32 HG21 VAL 32 2.095 -9.431 -5.815 254 HG22 VAL 32 HG22 VAL 32 2.958 -9.557 -4.282 255 HG23 VAL 32 HG23 VAL 32 3.548 -8.472 -5.540 256 H CYS 33 H CYS 33 0.678 -7.016 -1.880 257 HA CYS 33 HA CYS 33 -0.298 -4.417 -2.427 258 HB2 CYS 33 HB2 CYS 33 -1.162 -6.519 -0.457 259 HB3 CYS 33 HB1 CYS 33 -1.991 -4.972 -0.640 260 H GLU 34 H GLU 34 1.760 -5.686 0.099 261 HA GLU 34 HA GLU 34 1.414 -3.450 1.785 262 HB2 GLU 34 HB2 GLU 34 2.228 -5.629 2.645 263 HB3 GLU 34 HB1 GLU 34 3.700 -5.436 1.716 264 HG2 GLU 34 HG2 GLU 34 4.398 -3.598 3.057 265 HG3 GLU 34 HG1 GLU 34 2.838 -3.528 3.862 266 H GLU 35 H GLU 35 3.371 -4.026 -1.008 267 HA GLU 35 HA GLU 35 5.330 -2.054 -0.676 268 HB2 GLU 35 HB2 GLU 35 3.968 -2.957 -3.197 269 HB3 GLU 35 HB1 GLU 35 5.401 -1.943 -3.149 270 HG2 GLU 35 HG2 GLU 35 6.618 -3.724 -2.032 271 HG3 GLU 35 HG1 GLU 35 5.174 -4.740 -2.095 272 H ARG 36 H ARG 36 2.151 -1.770 -2.217 273 HA ARG 36 HA ARG 36 2.423 1.040 -2.605 274 HB2 ARG 36 HB2 ARG 36 -0.037 1.030 -3.118 275 HB3 ARG 36 HB1 ARG 36 0.910 -0.082 -4.091 276 HG2 ARG 36 HG2 ARG 36 0.130 -1.950 -2.827 277 HG3 ARG 36 HG1 ARG 36 -0.644 -0.888 -1.654 278 HD2 ARG 36 HD2 ARG 36 -2.252 -0.168 -3.274 279 HD3 ARG 36 HD1 ARG 36 -1.393 -1.004 -4.569 280 HE ARG 36 HE ARG 36 -1.888 -2.997 -2.938 281 HH11 ARG 36 HH11 ARG 36 -4.186 -0.437 -3.816 282 HH12 ARG 36 HH12 ARG 36 -5.485 -1.548 -4.023 283 HH21 ARG 36 HH21 ARG 36 -3.752 -4.465 -3.267 284 HH22 ARG 36 HH22 ARG 36 -5.239 -3.792 -3.711 285 H LEU 37 H LEU 37 1.187 -0.928 -0.038 286 HA LEU 37 HA LEU 37 -0.141 1.159 1.350 287 HB2 LEU 37 HB2 LEU 37 0.637 -1.632 1.931 288 HB3 LEU 37 HB1 LEU 37 0.329 -0.600 3.310 289 HG LEU 37 HG LEU 37 -1.588 -2.022 2.548 290 HD11 LEU 37 HD11 LEU 37 -1.974 0.976 2.530 291 HD12 LEU 37 HD12 LEU 37 -1.937 -0.067 3.954 292 HD13 LEU 37 HD13 LEU 37 -3.251 -0.210 2.786 293 HD21 LEU 37 HD21 LEU 37 -1.320 -1.827 0.162 294 HD22 LEU 37 HD22 LEU 37 -1.646 -0.092 0.231 295 HD23 LEU 37 HD23 LEU 37 -2.920 -1.248 0.634 296 H ARG 38 H ARG 38 3.111 0.022 1.259 297 HA ARG 38 HA ARG 38 4.160 1.201 3.565 298 HB2 ARG 38 HB2 ARG 38 5.296 -0.453 2.039 299 HB3 ARG 38 HB1 ARG 38 5.532 0.848 0.887 300 HG2 ARG 38 HG2 ARG 38 7.561 0.455 2.127 301 HG3 ARG 38 HG1 ARG 38 6.900 2.040 2.551 302 HD2 ARG 38 HD2 ARG 38 5.910 1.121 4.557 303 HD3 ARG 38 HD1 ARG 38 6.484 -0.486 4.128 304 HE ARG 38 HE ARG 38 8.736 0.932 4.225 305 HH11 ARG 38 HH11 ARG 38 5.987 0.673 6.465 306 HH12 ARG 38 HH12 ARG 38 6.955 0.894 7.863 307 HH21 ARG 38 HH21 ARG 38 10.025 1.253 6.170 308 HH22 ARG 38 HH22 ARG 38 9.249 1.221 7.695 309 H GLU 39 H GLU 39 3.509 2.409 0.365 310 HA GLU 39 HA GLU 39 4.773 4.922 0.571 311 HB2 GLU 39 HB2 GLU 39 2.387 4.215 -1.155 312 HB3 GLU 39 HB1 GLU 39 3.573 5.482 -1.452 313 HG2 GLU 39 HG2 GLU 39 5.312 3.750 -1.719 314 HG3 GLU 39 HG1 GLU 39 4.082 2.512 -1.507 315 H ARG 40 H ARG 40 1.621 3.712 1.471 316 HA ARG 40 HA ARG 40 0.601 6.332 2.078 317 HB2 ARG 40 HB2 ARG 40 -0.564 3.579 2.440 318 HB3 ARG 40 HB1 ARG 40 -1.309 4.973 3.200 319 HG2 ARG 40 HG2 ARG 40 -2.460 4.476 1.150 320 HG3 ARG 40 HG1 ARG 40 -1.597 5.996 0.958 321 HD2 ARG 40 HD2 ARG 40 0.183 4.790 -0.247 322 HD3 ARG 40 HD1 ARG 40 -0.733 3.295 -0.076 323 HE ARG 40 HE ARG 40 -2.371 5.210 -1.261 324 HH11 ARG 40 HH11 ARG 40 0.483 3.275 -2.094 325 HH12 ARG 40 HH12 ARG 40 0.224 3.366 -3.776 326 HH21 ARG 40 HH21 ARG 40 -2.716 5.345 -3.582 327 HH22 ARG 40 HH22 ARG 40 -1.630 4.586 -4.637 328 H GLU 41 H GLU 41 2.238 3.813 3.816 329 HA GLU 41 HA GLU 41 1.738 4.806 6.438 330 HB2 GLU 41 HB2 GLU 41 4.154 3.314 5.406 331 HB3 GLU 41 HB1 GLU 41 3.801 3.615 7.094 332 HG2 GLU 41 HG2 GLU 41 1.750 2.245 6.833 333 HG3 GLU 41 HG1 GLU 41 2.276 1.867 5.189 334 H GLN 42 H GLN 42 3.862 5.644 3.867 335 HA GLN 42 HA GLN 42 5.617 7.288 5.478 336 HB2 GLN 42 HB2 GLN 42 6.427 5.959 3.554 337 HB3 GLN 42 HB1 GLN 42 5.403 6.899 2.487 338 HG2 GLN 42 HG2 GLN 42 7.707 7.621 2.339 339 HG3 GLN 42 HG1 GLN 42 6.697 8.902 3.010 340 HE21 GLN 42 1HE2 GLN 42 6.953 9.488 5.135 341 HE22 GLN 42 2HE2 GLN 42 8.302 8.966 6.087 342 H GLY 43 H GLY 43 2.777 7.629 3.563 343 HA2 GLY 43 HA2 GLY 43 1.360 9.424 3.329 344 HA3 GLY 43 HA1 GLY 43 2.435 10.351 4.376 345 H ARG 44 H ARG 44 2.410 12.170 3.095 346 HA ARG 44 HA ARG 44 3.575 11.882 0.414 347 HB2 ARG 44 HB2 ARG 44 2.525 14.064 -0.073 348 HB3 ARG 44 HB1 ARG 44 1.351 12.829 0.356 349 HG2 ARG 44 HG2 ARG 44 1.286 13.760 2.650 350 HG3 ARG 44 HG1 ARG 44 2.371 15.040 2.118 351 HD2 ARG 44 HD2 ARG 44 0.056 15.766 2.123 352 HD3 ARG 44 HD1 ARG 44 0.722 15.768 0.485 353 HE ARG 44 HE ARG 44 -0.455 13.321 0.814 354 HH11 ARG 44 HH11 ARG 44 -1.653 16.658 1.039 355 HH12 ARG 44 HH12 ARG 44 -3.196 16.278 0.413 356 HH21 ARG 44 HH21 ARG 44 -2.618 12.833 -0.032 357 HH22 ARG 44 HH22 ARG 44 -3.746 14.107 -0.182 358 H GLY 45 H GLY 45 4.797 12.188 3.214 359 HA2 GLY 45 HA2 GLY 45 6.746 14.166 2.373 360 HA3 GLY 45 HA1 GLY 45 5.936 14.433 3.914 361 H GLU 46 H GLU 46 8.758 13.892 3.293 362 HA GLU 46 HA GLU 46 10.477 13.024 4.361 363 HB2 GLU 46 HB2 GLU 46 8.479 11.417 5.912 364 HB3 GLU 46 HB1 GLU 46 10.190 11.585 6.336 365 HG2 GLU 46 HG2 GLU 46 8.066 13.735 6.353 366 HG3 GLU 46 HG1 GLU 46 8.823 12.999 7.761 367 H ASP 47 H ASP 47 9.041 11.926 2.113 368 HA ASP 47 HA ASP 47 9.717 9.083 2.022 369 HB2 ASP 47 HB2 ASP 47 7.664 9.721 0.908 370 HB3 ASP 47 HB1 ASP 47 8.483 10.980 0.004 371 H VAL 48 H VAL 48 10.352 11.735 -0.197 372 HA VAL 48 HA VAL 48 13.190 11.146 -0.082 373 HB VAL 48 HB VAL 48 11.701 11.797 -2.671 374 HG11 VAL 48 HG11 VAL 48 14.593 11.106 -2.202 375 HG12 VAL 48 HG12 VAL 48 13.957 12.694 -2.626 376 HG13 VAL 48 3HG1 VAL 48 13.845 11.360 -3.777 377 HG21 VAL 48 HG21 VAL 48 12.279 9.536 -3.436 378 HG22 VAL 48 HG22 VAL 48 11.238 9.488 -2.012 379 HG23 VAL 48 HG23 VAL 48 12.967 9.179 -1.852 380 H ASP 49 H ASP 49 13.033 12.841 1.426 381 HA ASP 49 HA ASP 49 12.435 15.445 0.255 382 HB2 ASP 49 HB2 ASP 49 12.039 14.418 3.043 383 HB3 ASP 49 HB1 ASP 49 12.253 16.140 2.761 Start of MODEL 8 1 H PCA 1 H PGL 1 -13.236 4.754 5.854 2 HA PCA 1 HA PGL 1 -12.542 7.239 5.771 3 HB2 PCA 1 HB1 PGL 1 -10.295 7.537 5.968 4 HB3 PCA 1 HB2 PGL 1 -10.050 6.643 4.441 5 HG2 PCA 1 HG1 PGL 1 -9.588 5.717 7.156 6 HG3 PCA 1 HG2 PGL 1 -9.299 4.850 5.609 7 H ARG 2 H ARG 2 -11.790 8.348 3.653 8 HA ARG 2 HA ARG 2 -13.415 7.328 1.541 9 HB2 ARG 2 HB2 ARG 2 -11.464 9.628 1.648 10 HB3 ARG 2 HB1 ARG 2 -12.499 9.276 0.281 11 HG2 ARG 2 HG2 ARG 2 -14.460 9.745 1.541 12 HG3 ARG 2 HG1 ARG 2 -13.532 9.852 3.039 13 HD2 ARG 2 HD2 ARG 2 -14.124 12.067 2.129 14 HD3 ARG 2 HD1 ARG 2 -12.387 11.808 2.239 15 HE ARG 2 HE ARG 2 -13.371 11.088 -0.308 16 HH11 ARG 2 HH11 ARG 2 -12.639 13.958 1.641 17 HH12 ARG 2 HH12 ARG 2 -12.136 14.900 0.315 18 HH21 ARG 2 HH21 ARG 2 -12.673 12.411 -2.147 19 HH22 ARG 2 HH22 ARG 2 -12.152 14.013 -1.865 20 H GLY 3 H GLY 3 -12.669 5.512 0.613 21 HA2 GLY 3 HA2 GLY 3 -11.324 4.208 -0.725 22 HA3 GLY 3 HA1 GLY 3 -10.250 5.600 -0.923 23 H SER 4 H SER 4 -11.376 3.498 1.628 24 HA SER 4 HA SER 4 -9.409 3.928 3.496 25 HB2 SER 4 HB2 SER 4 -10.814 1.327 3.061 26 HB3 SER 4 HB1 SER 4 -10.306 2.035 4.588 27 HG SER 4 HG SER 4 -11.921 3.826 3.524 28 HA PRO 5 HA PRO 5 -5.997 1.987 1.160 29 HB2 PRO 5 HB2 PRO 5 -4.125 2.370 3.154 30 HB3 PRO 5 HB1 PRO 5 -4.548 3.579 1.939 31 HG2 PRO 5 HG2 PRO 5 -5.522 3.291 4.749 32 HG3 PRO 5 HG1 PRO 5 -5.040 4.762 3.884 33 HD2 PRO 5 HD2 PRO 5 -7.594 4.161 4.228 34 HD3 PRO 5 HD1 PRO 5 -7.032 4.859 2.695 35 H ARG 6 H ARG 6 -6.677 1.330 4.561 36 HA ARG 6 HA ARG 6 -5.175 -1.115 4.601 37 HB2 ARG 6 HB2 ARG 6 -7.250 -0.177 6.571 38 HB3 ARG 6 HB1 ARG 6 -6.063 -1.441 6.830 39 HG2 ARG 6 HG2 ARG 6 -4.262 0.178 6.717 40 HG3 ARG 6 HG1 ARG 6 -5.420 1.466 6.381 41 HD2 ARG 6 HD2 ARG 6 -5.220 -0.188 8.889 42 HD3 ARG 6 HD1 ARG 6 -4.820 1.520 8.712 43 HE ARG 6 HE ARG 6 -7.553 0.651 8.153 44 HH11 ARG 6 HH11 ARG 6 -5.368 2.471 10.301 45 HH12 ARG 6 HH12 ARG 6 -6.640 3.231 11.125 46 HH21 ARG 6 HH21 ARG 6 -9.261 1.693 9.323 47 HH22 ARG 6 HH22 ARG 6 -8.884 2.801 10.549 48 H ALA 7 H ALA 7 -8.523 -0.215 4.163 49 HA ALA 7 HA ALA 7 -9.586 -2.828 4.386 50 HB1 ALA 7 HB1 ALA 7 -10.728 -0.592 2.736 51 HB2 ALA 7 HB2 ALA 7 -10.948 -0.740 4.480 52 HB3 ALA 7 HB3 ALA 7 -11.599 -1.974 3.398 53 H GLU 8 H GLU 8 -8.462 -0.936 1.623 54 HA GLU 8 HA GLU 8 -8.996 -2.898 -0.337 55 HB2 GLU 8 HB2 GLU 8 -6.923 -0.697 -0.322 56 HB3 GLU 8 HB1 GLU 8 -7.343 -1.659 -1.731 57 HG2 GLU 8 HG2 GLU 8 -9.167 0.201 -0.226 58 HG3 GLU 8 HG1 GLU 8 -8.448 0.482 -1.812 59 H TYR 9 H TYR 9 -6.265 -2.258 1.727 60 HA TYR 9 HA TYR 9 -4.410 -4.088 0.764 61 HB2 TYR 9 HB2 TYR 9 -3.842 -2.430 2.441 62 HB3 TYR 9 HB1 TYR 9 -4.995 -3.120 3.567 63 HD1 TYR 9 HD1 TYR 9 -1.733 -3.557 1.974 64 HD2 TYR 9 HD2 TYR 9 -4.428 -5.024 4.900 65 HE1 TYR 9 HE1 TYR 9 0.053 -4.901 2.929 66 HE2 TYR 9 HE2 TYR 9 -2.675 -6.388 5.877 67 HH TYR 9 HH TYR 9 0.662 -5.994 4.956 68 H GLU 10 H GLU 10 -6.943 -4.494 3.208 69 HA GLU 10 HA GLU 10 -6.469 -7.203 3.717 70 HB2 GLU 10 HB2 GLU 10 -9.053 -5.693 4.025 71 HB3 GLU 10 HB1 GLU 10 -8.643 -7.249 4.750 72 HG2 GLU 10 HG2 GLU 10 -6.881 -6.196 6.028 73 HG3 GLU 10 HG1 GLU 10 -7.290 -4.636 5.312 74 H VAL 11 H VAL 11 -8.822 -5.647 1.517 75 HA VAL 11 HA VAL 11 -10.039 -8.019 0.624 76 HB VAL 11 HB VAL 11 -9.664 -5.444 -0.959 77 HG11 VAL 11 HG11 VAL 11 -11.610 -6.178 -2.261 78 HG12 VAL 11 HG12 VAL 11 -11.633 -7.696 -1.365 79 HG13 VAL 11 3HG1 VAL 11 -10.268 -7.312 -2.412 80 HG21 VAL 11 HG21 VAL 11 -11.947 -6.366 0.780 81 HG22 VAL 11 HG22 VAL 11 -11.951 -4.924 -0.231 82 HG23 VAL 11 HG23 VAL 11 -10.829 -5.045 1.126 83 H CYS 12 H CYS 12 -7.250 -6.284 -0.596 84 HA CYS 12 HA CYS 12 -6.631 -7.773 -2.851 85 HB2 CYS 12 HB2 CYS 12 -5.529 -5.675 -2.325 86 HB3 CYS 12 HB1 CYS 12 -4.810 -6.375 -0.885 87 H ARG 13 H ARG 13 -5.605 -8.304 0.524 88 HA ARG 13 HA ARG 13 -4.101 -10.614 -0.236 89 HB2 ARG 13 HB2 ARG 13 -3.539 -10.870 2.102 90 HB3 ARG 13 HB1 ARG 13 -3.354 -9.189 1.643 91 HG2 ARG 13 HG2 ARG 13 -5.584 -8.754 2.675 92 HG3 ARG 13 HG1 ARG 13 -5.574 -10.414 3.262 93 HD2 ARG 13 HD2 ARG 13 -3.554 -8.271 3.932 94 HD3 ARG 13 HD1 ARG 13 -4.819 -8.872 4.995 95 HE ARG 13 HE ARG 13 -3.069 -10.938 4.074 96 HH11 ARG 13 HH11 ARG 13 -3.470 -8.414 6.521 97 HH12 ARG 13 HH12 ARG 13 -2.388 -9.101 7.634 98 HH21 ARG 13 HH21 ARG 13 -1.546 -11.892 5.620 99 HH22 ARG 13 HH22 ARG 13 -1.280 -11.115 7.107 100 H LEU 14 H LEU 14 -7.289 -10.017 1.071 101 HA LEU 14 HA LEU 14 -7.982 -12.569 1.931 102 HB2 LEU 14 HB2 LEU 14 -9.355 -10.580 2.344 103 HB3 LEU 14 HB1 LEU 14 -9.723 -10.471 0.638 104 HG LEU 14 HG LEU 14 -10.930 -12.622 0.775 105 HD11 LEU 14 HD11 LEU 14 -11.501 -13.538 2.965 106 HD12 LEU 14 HD12 LEU 14 -10.388 -12.401 3.728 107 HD13 LEU 14 HD13 LEU 14 -9.774 -13.640 2.633 108 HD21 LEU 14 HD21 LEU 14 -12.870 -11.767 1.999 109 HD22 LEU 14 HD22 LEU 14 -12.146 -10.521 0.983 110 HD23 LEU 14 HD23 LEU 14 -11.861 -10.518 2.724 111 H ARG 15 H ARG 15 -8.151 -11.112 -1.249 112 HA ARG 15 HA ARG 15 -9.427 -13.209 -2.592 113 HB2 ARG 15 HB2 ARG 15 -7.474 -11.159 -3.620 114 HB3 ARG 15 HB1 ARG 15 -8.383 -12.249 -4.661 115 HG2 ARG 15 HG2 ARG 15 -10.465 -11.300 -3.881 116 HG3 ARG 15 HG1 ARG 15 -9.591 -10.260 -2.756 117 HD2 ARG 15 HD2 ARG 15 -8.490 -9.163 -4.632 118 HD3 ARG 15 HD1 ARG 15 -9.365 -10.204 -5.761 119 HE ARG 15 HE ARG 15 -11.339 -9.119 -4.358 120 HH11 ARG 15 HH11 ARG 15 -8.554 -7.595 -5.957 121 HH12 ARG 15 HH12 ARG 15 -9.377 -6.128 -6.264 122 HH21 ARG 15 HH21 ARG 15 -12.448 -7.082 -4.797 123 HH22 ARG 15 HH22 ARG 15 -11.640 -5.832 -5.578 124 H CYS 16 H CYS 16 -6.052 -12.741 -1.770 125 HA CYS 16 HA CYS 16 -5.126 -14.998 -3.236 126 HB2 CYS 16 HB2 CYS 16 -3.937 -13.511 -0.904 127 HB3 CYS 16 HB1 CYS 16 -3.125 -14.805 -1.771 128 H GLN 17 H GLN 17 -6.041 -14.371 0.112 129 HA GLN 17 HA GLN 17 -5.345 -16.816 1.245 130 HB2 GLN 17 HB2 GLN 17 -7.593 -14.962 2.015 131 HB3 GLN 17 HB1 GLN 17 -6.953 -16.251 3.020 132 HG2 GLN 17 HG2 GLN 17 -4.798 -15.134 3.108 133 HG3 GLN 17 HG1 GLN 17 -5.407 -13.858 2.056 134 HE21 GLN 17 1HE2 GLN 17 -5.476 -15.222 5.211 135 HE22 GLN 17 2HE2 GLN 17 -6.265 -13.899 5.988 136 H VAL 18 H VAL 18 -8.315 -15.848 -0.341 137 HA VAL 18 HA VAL 18 -9.512 -18.385 0.233 138 HB VAL 18 HB VAL 18 -10.876 -16.345 0.233 139 HG11 VAL 18 HG11 VAL 18 -9.849 -15.120 -1.481 140 HG12 VAL 18 HG12 VAL 18 -11.566 -15.324 -1.893 141 HG13 VAL 18 3HG1 VAL 18 -10.321 -16.314 -2.682 142 HG21 VAL 18 HG21 VAL 18 -11.744 -18.346 -1.845 143 HG22 VAL 18 HG22 VAL 18 -12.804 -17.196 -1.031 144 HG23 VAL 18 HG23 VAL 18 -12.005 -18.469 -0.106 145 H ALA 19 H ALA 19 -7.800 -17.004 -2.505 146 HA ALA 19 HA ALA 19 -8.701 -19.125 -4.270 147 HB1 ALA 19 HB1 ALA 19 -8.381 -16.862 -5.153 148 HB2 ALA 19 HB2 ALA 19 -7.391 -18.054 -5.995 149 HB3 ALA 19 HB3 ALA 19 -6.656 -16.980 -4.802 150 H GLU 20 H GLU 20 -5.831 -18.350 -2.427 151 HA GLU 20 HA GLU 20 -4.722 -20.951 -3.167 152 HB2 GLU 20 HB2 GLU 20 -3.199 -18.380 -2.679 153 HB3 GLU 20 HB1 GLU 20 -2.468 -19.957 -2.911 154 HG2 GLU 20 HG2 GLU 20 -3.414 -20.023 -5.185 155 HG3 GLU 20 HG1 GLU 20 -4.058 -18.401 -4.936 156 H ARG 21 H ARG 21 -4.794 -22.162 -1.400 157 HA ARG 21 HA ARG 21 -5.005 -20.879 1.178 158 HB2 ARG 21 HB2 ARG 21 -5.216 -23.778 0.385 159 HB3 ARG 21 HB1 ARG 21 -5.431 -23.184 2.027 160 HG2 ARG 21 HG2 ARG 21 -7.325 -21.835 1.302 161 HG3 ARG 21 HG1 ARG 21 -7.101 -22.402 -0.352 162 HD2 ARG 21 HD2 ARG 21 -8.887 -23.628 0.731 163 HD3 ARG 21 HD1 ARG 21 -7.526 -24.691 0.383 164 HE ARG 21 HE ARG 21 -6.961 -24.120 2.871 165 HH11 ARG 21 HH11 ARG 21 -10.178 -24.764 1.528 166 HH12 ARG 21 HH12 ARG 21 -10.784 -25.456 2.949 167 HH21 ARG 21 HH21 ARG 21 -7.803 -25.086 4.820 168 HH22 ARG 21 HH22 ARG 21 -9.402 -25.666 4.861 169 H GLY 22 H GLY 22 -2.496 -21.335 -0.551 170 HA2 GLY 22 HA2 GLY 22 -0.756 -22.686 1.315 171 HA3 GLY 22 HA1 GLY 22 -0.258 -21.842 -0.152 172 H VAL 23 H VAL 23 0.539 -21.753 2.747 173 HA VAL 23 HA VAL 23 -0.281 -19.213 3.732 174 HB VAL 23 HB VAL 23 2.052 -20.915 4.656 175 HG11 VAL 23 HG11 VAL 23 2.146 -18.625 5.491 176 HG12 VAL 23 HG12 VAL 23 1.778 -19.755 6.792 177 HG13 VAL 23 3HG1 VAL 23 0.496 -18.767 6.095 178 HG21 VAL 23 HG21 VAL 23 0.511 -21.807 6.345 179 HG22 VAL 23 HG22 VAL 23 -0.017 -22.197 4.707 180 HG23 VAL 23 HG23 VAL 23 -0.810 -20.904 5.605 181 H GLU 24 H GLU 24 2.585 -20.450 2.118 182 HA GLU 24 HA GLU 24 4.196 -18.155 2.334 183 HB2 GLU 24 HB2 GLU 24 4.169 -20.303 0.221 184 HB3 GLU 24 HB1 GLU 24 5.433 -19.099 0.404 185 HG2 GLU 24 HG2 GLU 24 4.672 -21.123 2.489 186 HG3 GLU 24 HG1 GLU 24 6.022 -21.285 1.369 187 H GLN 25 H GLN 25 1.791 -19.117 -0.001 188 HA GLN 25 HA GLN 25 2.314 -17.050 -1.872 189 HB2 GLN 25 HB2 GLN 25 -0.166 -18.705 -1.418 190 HB3 GLN 25 HB1 GLN 25 -0.038 -17.525 -2.704 191 HG2 GLN 25 HG2 GLN 25 0.391 -19.587 -3.708 192 HG3 GLN 25 HG1 GLN 25 1.962 -18.833 -3.520 193 HE21 GLN 25 1HE2 GLN 25 3.461 -19.767 -2.168 194 HE22 GLN 25 2HE2 GLN 25 3.248 -21.325 -1.469 195 H GLN 26 H GLN 26 0.127 -17.350 0.837 196 HA GLN 26 HA GLN 26 -1.069 -14.805 0.496 197 HB2 GLN 26 HB2 GLN 26 -0.863 -16.622 2.887 198 HB3 GLN 26 HB1 GLN 26 -1.842 -15.161 2.848 199 HG2 GLN 26 HG2 GLN 26 -3.194 -16.057 1.074 200 HG3 GLN 26 HG1 GLN 26 -2.160 -17.479 0.964 201 HE21 GLN 26 1HE2 GLN 26 -3.914 -18.801 1.333 202 HE22 GLN 26 2HE2 GLN 26 -4.594 -18.984 2.919 203 H ARG 27 H ARG 27 1.731 -15.976 2.227 204 HA ARG 27 HA ARG 27 2.372 -13.594 3.555 205 HB2 ARG 27 HB2 ARG 27 4.118 -15.885 2.652 206 HB3 ARG 27 HB1 ARG 27 4.739 -14.521 3.574 207 HG2 ARG 27 HG2 ARG 27 3.207 -15.035 5.396 208 HG3 ARG 27 HG1 ARG 27 2.538 -16.363 4.460 209 HD2 ARG 27 HD2 ARG 27 4.596 -17.575 4.573 210 HD3 ARG 27 HD1 ARG 27 5.431 -16.190 5.281 211 HE ARG 27 HE ARG 27 3.532 -16.546 7.045 212 HH11 ARG 27 HH11 ARG 27 5.473 -19.129 5.539 213 HH12 ARG 27 HH12 ARG 27 5.554 -20.038 6.973 214 HH21 ARG 27 HH21 ARG 27 3.680 -17.826 8.948 215 HH22 ARG 27 HH22 ARG 27 4.512 -19.306 8.946 216 H LYS 28 H LYS 28 3.157 -14.728 0.318 217 HA LYS 28 HA LYS 28 4.707 -12.448 -0.321 218 HB2 LYS 28 HB2 LYS 28 3.221 -14.352 -2.130 219 HB3 LYS 28 HB1 LYS 28 4.243 -13.049 -2.718 220 HG2 LYS 28 HG2 LYS 28 6.144 -14.063 -1.498 221 HG3 LYS 28 HG1 LYS 28 5.094 -15.419 -1.077 222 HD2 LYS 28 HD2 LYS 28 4.761 -15.915 -3.432 223 HD3 LYS 28 HD1 LYS 28 5.742 -14.520 -3.881 224 HE2 LYS 28 HE2 LYS 28 7.663 -15.529 -2.723 225 HE3 LYS 28 HE1 LYS 28 6.675 -16.940 -2.351 226 HZ1 LYS 28 HZ1 LYS 28 7.321 -15.983 -5.080 227 HZ2 LYS 28 HZ2 LYS 28 6.454 -17.377 -4.705 228 HZ3 LYS 28 HZ3 LYS 28 8.081 -17.260 -4.304 229 H CYS 29 H CYS 29 1.292 -13.224 -0.772 230 HA CYS 29 HA CYS 29 0.588 -10.893 -2.091 231 HB2 CYS 29 HB2 CYS 29 -1.012 -12.721 -0.359 232 HB3 CYS 29 HB1 CYS 29 -1.733 -11.306 -1.112 233 H GLU 30 H GLU 30 0.664 -11.415 1.461 234 HA GLU 30 HA GLU 30 -0.376 -8.871 1.976 235 HB2 GLU 30 HB2 GLU 30 0.565 -9.120 4.281 236 HB3 GLU 30 HB1 GLU 30 -0.425 -10.472 3.767 237 HG2 GLU 30 HG2 GLU 30 1.643 -11.709 3.240 238 HG3 GLU 30 HG1 GLU 30 2.573 -10.368 3.898 239 H GLN 31 H GLN 31 2.826 -9.894 1.156 240 HA GLN 31 HA GLN 31 4.059 -7.388 1.764 241 HB2 GLN 31 HB2 GLN 31 5.422 -9.446 1.507 242 HB3 GLN 31 HB1 GLN 31 4.964 -9.525 -0.190 243 HG2 GLN 31 HG2 GLN 31 6.032 -7.293 -0.517 244 HG3 GLN 31 HG1 GLN 31 6.614 -7.383 1.140 245 HE21 GLN 31 1HE2 GLN 31 8.085 -7.201 -1.341 246 HE22 GLN 31 2HE2 GLN 31 9.149 -8.553 -1.374 247 H VAL 32 H VAL 32 2.969 -8.934 -1.242 248 HA VAL 32 HA VAL 32 3.545 -6.881 -3.038 249 HB VAL 32 HB VAL 32 1.272 -8.888 -3.190 250 HG11 VAL 32 HG11 VAL 32 2.522 -7.245 -5.393 251 HG12 VAL 32 HG12 VAL 32 0.912 -7.013 -4.721 252 HG13 VAL 32 3HG1 VAL 32 1.291 -8.492 -5.604 253 HG21 VAL 32 HG21 VAL 32 2.793 -10.159 -4.618 254 HG22 VAL 32 HG22 VAL 32 3.457 -9.933 -2.998 255 HG23 VAL 32 HG23 VAL 32 4.051 -8.955 -4.341 256 H CYS 33 H CYS 33 0.543 -7.468 -1.261 257 HA CYS 33 HA CYS 33 -0.816 -5.266 -2.336 258 HB2 CYS 33 HB2 CYS 33 -1.283 -6.624 0.331 259 HB3 CYS 33 HB1 CYS 33 -2.423 -5.574 -0.498 260 H GLU 34 H GLU 34 1.368 -5.612 0.395 261 HA GLU 34 HA GLU 34 0.810 -3.059 1.511 262 HB2 GLU 34 HB2 GLU 34 1.893 -5.122 2.687 263 HB3 GLU 34 HB1 GLU 34 3.344 -4.600 1.881 264 HG2 GLU 34 HG2 GLU 34 3.360 -2.513 3.007 265 HG3 GLU 34 HG1 GLU 34 1.778 -2.832 3.720 266 H GLU 35 H GLU 35 2.954 -4.303 -0.931 267 HA GLU 35 HA GLU 35 4.705 -2.121 -1.070 268 HB2 GLU 35 HB2 GLU 35 3.889 -4.020 -3.274 269 HB3 GLU 35 HB1 GLU 35 5.259 -2.920 -3.356 270 HG2 GLU 35 HG2 GLU 35 6.192 -4.054 -1.355 271 HG3 GLU 35 HG1 GLU 35 4.885 -5.221 -1.470 272 H ARG 36 H ARG 36 1.601 -2.703 -2.564 273 HA ARG 36 HA ARG 36 1.511 -0.328 -4.122 274 HB2 ARG 36 HB2 ARG 36 -0.128 -2.077 -4.522 275 HB3 ARG 36 HB1 ARG 36 -0.705 -1.956 -2.866 276 HG2 ARG 36 HG2 ARG 36 -1.531 0.293 -3.295 277 HG3 ARG 36 HG1 ARG 36 -0.935 0.203 -4.950 278 HD2 ARG 36 HD2 ARG 36 -3.341 -0.221 -4.772 279 HD3 ARG 36 HD1 ARG 36 -2.459 -1.590 -5.440 280 HE ARG 36 HE ARG 36 -2.544 -2.393 -3.004 281 HH11 ARG 36 HH11 ARG 36 -5.120 -0.556 -4.547 282 HH12 ARG 36 HH12 ARG 36 -6.398 -1.452 -3.891 283 HH21 ARG 36 HH21 ARG 36 -4.300 -3.668 -2.071 284 HH22 ARG 36 HH22 ARG 36 -5.921 -3.295 -2.457 285 H LEU 37 H LEU 37 0.462 -1.136 -0.891 286 HA LEU 37 HA LEU 37 -0.563 1.357 -0.149 287 HB2 LEU 37 HB2 LEU 37 0.397 -1.048 1.311 288 HB3 LEU 37 HB1 LEU 37 0.163 0.407 2.241 289 HG LEU 37 HG LEU 37 -1.766 -1.152 2.338 290 HD11 LEU 37 HD11 LEU 37 -3.477 0.512 1.936 291 HD12 LEU 37 HD12 LEU 37 -2.326 1.487 1.023 292 HD13 LEU 37 HD13 LEU 37 -2.073 1.200 2.747 293 HD21 LEU 37 HD21 LEU 37 -1.698 -2.044 0.058 294 HD22 LEU 37 HD22 LEU 37 -2.129 -0.459 -0.579 295 HD23 LEU 37 HD23 LEU 37 -3.277 -1.347 0.422 296 H ARG 38 H ARG 38 2.669 0.089 -0.118 297 HA ARG 38 HA ARG 38 3.871 2.165 1.348 298 HB2 ARG 38 HB2 ARG 38 4.887 -0.072 0.945 299 HB3 ARG 38 HB1 ARG 38 5.150 0.389 -0.729 300 HG2 ARG 38 HG2 ARG 38 6.620 2.198 -0.007 301 HG3 ARG 38 HG1 ARG 38 6.350 1.745 1.676 302 HD2 ARG 38 HD2 ARG 38 7.257 -0.508 1.143 303 HD3 ARG 38 HD1 ARG 38 7.641 0.090 -0.470 304 HE ARG 38 HE ARG 38 8.754 1.835 1.361 305 HH11 ARG 38 HH11 ARG 38 9.203 -1.482 0.267 306 HH12 ARG 38 HH12 ARG 38 10.817 -1.613 0.768 307 HH21 ARG 38 HH21 ARG 38 10.987 1.702 2.062 308 HH22 ARG 38 HH22 ARG 38 11.864 0.265 1.787 309 H GLU 39 H GLU 39 3.111 1.792 -2.087 310 HA GLU 39 HA GLU 39 4.613 4.062 -2.913 311 HB2 GLU 39 HB2 GLU 39 2.215 2.769 -4.231 312 HB3 GLU 39 HB1 GLU 39 3.231 3.991 -4.977 313 HG2 GLU 39 HG2 GLU 39 4.047 1.219 -4.159 314 HG3 GLU 39 HG1 GLU 39 3.825 1.821 -5.799 315 H ARG 40 H ARG 40 1.377 3.548 -1.762 316 HA ARG 40 HA ARG 40 0.472 6.212 -2.103 317 HB2 ARG 40 HB2 ARG 40 -0.410 4.084 -0.126 318 HB3 ARG 40 HB1 ARG 40 -1.256 5.607 -0.370 319 HG2 ARG 40 HG2 ARG 40 -1.740 5.006 -2.666 320 HG3 ARG 40 HG1 ARG 40 -0.803 3.525 -2.503 321 HD2 ARG 40 HD2 ARG 40 -3.165 3.030 -2.357 322 HD3 ARG 40 HD1 ARG 40 -2.402 2.733 -0.802 323 HE ARG 40 HE ARG 40 -3.313 5.169 -0.391 324 HH11 ARG 40 HH11 ARG 40 -4.999 2.542 -2.105 325 HH12 ARG 40 HH12 ARG 40 -6.540 2.993 -1.557 326 HH21 ARG 40 HH21 ARG 40 -5.477 5.745 0.382 327 HH22 ARG 40 HH22 ARG 40 -6.839 4.848 -0.102 328 H GLU 41 H GLU 41 2.064 4.510 0.538 329 HA GLU 41 HA GLU 41 2.235 6.690 2.336 330 HB2 GLU 41 HB2 GLU 41 3.852 4.177 2.074 331 HB3 GLU 41 HB1 GLU 41 4.050 5.333 3.380 332 HG2 GLU 41 HG2 GLU 41 1.543 3.801 2.749 333 HG3 GLU 41 HG1 GLU 41 2.684 3.444 4.048 334 H GLN 42 H GLN 42 3.930 6.013 -0.520 335 HA GLN 42 HA GLN 42 6.338 7.465 0.172 336 HB2 GLN 42 HB2 GLN 42 6.317 5.460 -1.350 337 HB3 GLN 42 HB1 GLN 42 5.379 6.388 -2.501 338 HG2 GLN 42 HG2 GLN 42 7.660 6.327 -3.226 339 HG3 GLN 42 HG1 GLN 42 7.279 7.963 -2.708 340 HE21 GLN 42 1HE2 GLN 42 9.423 8.449 -2.381 341 HE22 GLN 42 2HE2 GLN 42 10.330 7.836 -1.054 342 H GLY 43 H GLY 43 3.225 8.121 -0.830 343 HA2 GLY 43 HA2 GLY 43 3.992 10.846 -1.616 344 HA3 GLY 43 HA1 GLY 43 2.663 9.987 -2.398 345 H ARG 44 H ARG 44 3.443 9.689 0.964 346 HA ARG 44 HA ARG 44 2.338 10.054 2.864 347 HB2 ARG 44 HB2 ARG 44 1.569 12.495 1.335 348 HB3 ARG 44 HB1 ARG 44 0.707 12.171 2.827 349 HG2 ARG 44 HG2 ARG 44 2.601 13.758 3.093 350 HG3 ARG 44 HG1 ARG 44 2.742 12.328 4.104 351 HD2 ARG 44 HD2 ARG 44 4.900 12.956 3.113 352 HD3 ARG 44 HD1 ARG 44 4.367 11.378 2.549 353 HE ARG 44 HE ARG 44 3.608 13.520 0.831 354 HH11 ARG 44 HH11 ARG 44 6.306 11.345 1.659 355 HH12 ARG 44 HH12 ARG 44 6.988 11.373 0.101 356 HH21 ARG 44 HH21 ARG 44 4.585 13.525 -1.350 357 HH22 ARG 44 HH22 ARG 44 5.988 12.621 -1.643 358 H GLY 45 H GLY 45 1.223 8.300 3.071 359 HA2 GLY 45 HA2 GLY 45 -1.254 7.902 1.612 360 HA3 GLY 45 HA1 GLY 45 -0.431 6.730 2.634 361 H GLU 46 H GLU 46 -0.378 9.361 4.408 362 HA GLU 46 HA GLU 46 -2.681 8.610 5.984 363 HB2 GLU 46 HB2 GLU 46 -0.384 9.260 6.897 364 HB3 GLU 46 HB1 GLU 46 -0.766 10.912 6.442 365 HG2 GLU 46 HG2 GLU 46 -2.766 10.773 7.918 366 HG3 GLU 46 HG1 GLU 46 -2.192 9.200 8.463 367 H ASP 47 H ASP 47 -2.685 9.992 3.267 368 HA ASP 47 HA ASP 47 -3.711 12.604 3.382 369 HB2 ASP 47 HB2 ASP 47 -2.886 11.553 1.313 370 HB3 ASP 47 HB1 ASP 47 -4.261 10.454 1.329 371 H VAL 48 H VAL 48 -5.230 9.501 3.714 372 HA VAL 48 HA VAL 48 -7.873 10.401 3.447 373 HB VAL 48 HB VAL 48 -8.516 8.197 4.524 374 HG11 VAL 48 HG11 VAL 48 -7.765 6.865 2.589 375 HG12 VAL 48 HG12 VAL 48 -6.637 8.156 2.163 376 HG13 VAL 48 3HG1 VAL 48 -8.373 8.450 2.122 377 HG21 VAL 48 HG21 VAL 48 -6.745 6.500 4.777 378 HG22 VAL 48 HG22 VAL 48 -6.504 7.846 5.892 379 HG23 VAL 48 HG23 VAL 48 -5.523 7.725 4.433 380 H ASP 49 H ASP 49 -8.570 11.938 4.665 381 HA ASP 49 HA ASP 49 -8.165 11.877 7.557 382 HB2 ASP 49 HB2 ASP 49 -7.807 14.053 6.484 383 HB3 ASP 49 HB1 ASP 49 -9.423 13.994 5.785 Start of MODEL 9 1 H PCA 1 H PGL 1 -14.889 -2.989 -3.329 2 HA PCA 1 HA PGL 1 -12.937 -4.240 -2.381 3 HB2 PCA 1 HB1 PGL 1 -12.090 -5.598 -4.013 4 HB3 PCA 1 HB2 PGL 1 -11.175 -4.181 -4.601 5 HG2 PCA 1 HG1 PGL 1 -13.479 -5.482 -5.827 6 HG3 PCA 1 HG2 PGL 1 -12.510 -4.095 -6.437 7 H ARG 2 H ARG 2 -13.374 -1.344 -3.941 8 HA ARG 2 HA ARG 2 -10.768 -0.317 -3.140 9 HB2 ARG 2 HB2 ARG 2 -11.203 -0.014 -5.509 10 HB3 ARG 2 HB1 ARG 2 -12.760 0.704 -5.173 11 HG2 ARG 2 HG2 ARG 2 -11.784 2.691 -4.351 12 HG3 ARG 2 HG1 ARG 2 -10.190 1.944 -4.254 13 HD2 ARG 2 HD2 ARG 2 -11.696 2.352 -6.822 14 HD3 ARG 2 HD1 ARG 2 -10.505 3.495 -6.195 15 HE ARG 2 HE ARG 2 -9.095 1.269 -6.179 16 HH11 ARG 2 HH11 ARG 2 -11.239 2.457 -8.719 17 HH12 ARG 2 HH12 ARG 2 -10.295 1.839 -9.993 18 HH21 ARG 2 HH21 ARG 2 -7.781 0.434 -7.962 19 HH22 ARG 2 HH22 ARG 2 -8.312 0.693 -9.560 20 H GLY 3 H GLY 3 -10.658 1.662 -2.035 21 HA2 GLY 3 HA2 GLY 3 -12.598 3.313 -1.169 22 HA3 GLY 3 HA1 GLY 3 -12.696 1.947 -0.054 23 H SER 4 H SER 4 -11.558 2.202 1.704 24 HA SER 4 HA SER 4 -9.442 4.111 1.841 25 HB2 SER 4 HB2 SER 4 -10.363 2.019 3.832 26 HB3 SER 4 HB1 SER 4 -9.316 3.398 4.194 27 HG SER 4 HG SER 4 -11.730 3.943 2.940 28 HA PRO 5 HA PRO 5 -6.225 1.701 0.139 29 HB2 PRO 5 HB2 PRO 5 -4.150 2.450 1.885 30 HB3 PRO 5 HB1 PRO 5 -4.605 3.251 0.381 31 HG2 PRO 5 HG2 PRO 5 -5.298 3.943 3.185 32 HG3 PRO 5 HG1 PRO 5 -5.047 5.005 1.793 33 HD2 PRO 5 HD2 PRO 5 -7.493 4.475 2.762 34 HD3 PRO 5 HD1 PRO 5 -7.209 4.722 1.029 35 H ARG 6 H ARG 6 -6.148 1.527 3.718 36 HA ARG 6 HA ARG 6 -4.756 -0.957 3.628 37 HB2 ARG 6 HB2 ARG 6 -4.519 0.547 5.577 38 HB3 ARG 6 HB1 ARG 6 -6.203 0.267 5.998 39 HG2 ARG 6 HG2 ARG 6 -5.727 -2.086 6.403 40 HG3 ARG 6 HG1 ARG 6 -4.051 -1.845 5.921 41 HD2 ARG 6 HD2 ARG 6 -3.762 -0.272 7.790 42 HD3 ARG 6 HD1 ARG 6 -5.430 -0.560 8.280 43 HE ARG 6 HE ARG 6 -4.241 -3.029 8.139 44 HH11 ARG 6 HH11 ARG 6 -3.794 -0.120 10.092 45 HH12 ARG 6 HH12 ARG 6 -3.055 -0.938 11.394 46 HH21 ARG 6 HH21 ARG 6 -3.252 -4.128 9.883 47 HH22 ARG 6 HH22 ARG 6 -2.703 -3.283 11.263 48 H ALA 7 H ALA 7 -8.101 -0.065 3.675 49 HA ALA 7 HA ALA 7 -9.114 -2.625 4.314 50 HB1 ALA 7 HB1 ALA 7 -10.531 -0.615 4.402 51 HB2 ALA 7 HB2 ALA 7 -11.230 -1.829 3.330 52 HB3 ALA 7 HB3 ALA 7 -10.387 -0.435 2.656 53 H GLU 8 H GLU 8 -8.200 -1.038 1.314 54 HA GLU 8 HA GLU 8 -8.960 -3.079 -0.517 55 HB2 GLU 8 HB2 GLU 8 -6.609 -1.212 -0.801 56 HB3 GLU 8 HB1 GLU 8 -7.512 -1.989 -2.089 57 HG2 GLU 8 HG2 GLU 8 -9.456 -0.637 -1.544 58 HG3 GLU 8 HG1 GLU 8 -8.554 0.134 -0.239 59 H TYR 9 H TYR 9 -6.082 -2.359 1.283 60 HA TYR 9 HA TYR 9 -4.320 -4.319 0.407 61 HB2 TYR 9 HB2 TYR 9 -3.609 -2.491 1.823 62 HB3 TYR 9 HB1 TYR 9 -4.691 -3.017 3.097 63 HD1 TYR 9 HD1 TYR 9 -4.027 -4.595 4.678 64 HD2 TYR 9 HD2 TYR 9 -1.599 -3.884 1.274 65 HE1 TYR 9 HE1 TYR 9 -2.258 -5.886 5.704 66 HE2 TYR 9 HE2 TYR 9 0.208 -5.181 2.292 67 HH TYR 9 HH TYR 9 -0.265 -7.103 5.084 68 H GLU 10 H GLU 10 -6.636 -4.402 3.102 69 HA GLU 10 HA GLU 10 -6.154 -7.061 3.836 70 HB2 GLU 10 HB2 GLU 10 -8.619 -5.358 4.206 71 HB3 GLU 10 HB1 GLU 10 -8.343 -6.919 4.979 72 HG2 GLU 10 HG2 GLU 10 -6.565 -4.522 5.342 73 HG3 GLU 10 HG1 GLU 10 -7.894 -4.941 6.418 74 H VAL 11 H VAL 11 -8.505 -5.632 1.584 75 HA VAL 11 HA VAL 11 -9.890 -7.938 0.843 76 HB VAL 11 HB VAL 11 -9.157 -5.577 -0.941 77 HG11 VAL 11 HG11 VAL 11 -9.785 -7.516 -2.301 78 HG12 VAL 11 HG12 VAL 11 -11.029 -6.268 -2.366 79 HG13 VAL 11 3HG1 VAL 11 -11.270 -7.699 -1.365 80 HG21 VAL 11 HG21 VAL 11 -11.669 -6.177 0.608 81 HG22 VAL 11 HG22 VAL 11 -11.433 -4.806 -0.476 82 HG23 VAL 11 HG23 VAL 11 -10.476 -4.940 1.000 83 H CYS 12 H CYS 12 -6.850 -6.689 -0.361 84 HA CYS 12 HA CYS 12 -6.289 -8.503 -2.403 85 HB2 CYS 12 HB2 CYS 12 -4.909 -6.576 -2.143 86 HB3 CYS 12 HB1 CYS 12 -4.495 -7.011 -0.492 87 H ARG 13 H ARG 13 -5.706 -8.758 1.051 88 HA ARG 13 HA ARG 13 -4.260 -11.234 0.995 89 HB2 ARG 13 HB2 ARG 13 -5.877 -10.119 3.299 90 HB3 ARG 13 HB1 ARG 13 -4.452 -11.144 3.392 91 HG2 ARG 13 HG2 ARG 13 -3.054 -9.344 2.594 92 HG3 ARG 13 HG1 ARG 13 -4.462 -8.318 2.353 93 HD2 ARG 13 HD2 ARG 13 -3.596 -7.565 4.366 94 HD3 ARG 13 HD1 ARG 13 -4.873 -8.666 4.869 95 HE ARG 13 HE ARG 13 -2.598 -10.177 4.750 96 HH11 ARG 13 HH11 ARG 13 -3.802 -7.431 6.639 97 HH12 ARG 13 HH12 ARG 13 -2.665 -7.622 7.895 98 HH21 ARG 13 HH21 ARG 13 -1.017 -10.415 6.405 99 HH22 ARG 13 HH22 ARG 13 -1.016 -9.404 7.770 100 H LEU 14 H LEU 14 -7.579 -10.270 1.683 101 HA LEU 14 HA LEU 14 -8.692 -12.780 2.168 102 HB2 LEU 14 HB2 LEU 14 -10.011 -10.365 0.932 103 HB3 LEU 14 HB1 LEU 14 -10.847 -11.739 1.624 104 HG LEU 14 HG LEU 14 -9.101 -9.815 3.168 105 HD11 LEU 14 HD11 LEU 14 -11.178 -8.985 4.108 106 HD12 LEU 14 HD12 LEU 14 -12.094 -10.074 3.071 107 HD13 LEU 14 HD13 LEU 14 -11.152 -8.765 2.359 108 HD21 LEU 14 HD21 LEU 14 -10.909 -12.042 4.112 109 HD22 LEU 14 HD22 LEU 14 -10.053 -10.901 5.146 110 HD23 LEU 14 HD23 LEU 14 -9.146 -12.049 4.165 111 H ARG 15 H ARG 15 -8.182 -11.053 -0.873 112 HA ARG 15 HA ARG 15 -9.529 -12.695 -2.682 113 HB2 ARG 15 HB2 ARG 15 -6.910 -11.226 -3.007 114 HB3 ARG 15 HB1 ARG 15 -7.697 -12.070 -4.324 115 HG2 ARG 15 HG2 ARG 15 -8.898 -9.787 -2.783 116 HG3 ARG 15 HG1 ARG 15 -8.070 -9.629 -4.328 117 HD2 ARG 15 HD2 ARG 15 -9.714 -11.189 -5.309 118 HD3 ARG 15 HD1 ARG 15 -10.599 -11.197 -3.788 119 HE ARG 15 HE ARG 15 -10.085 -8.701 -5.233 120 HH11 ARG 15 HH11 ARG 15 -12.419 -10.910 -3.749 121 HH12 ARG 15 HH12 ARG 15 -13.782 -9.988 -4.185 122 HH21 ARG 15 HH21 ARG 15 -11.888 -7.447 -5.798 123 HH22 ARG 15 HH22 ARG 15 -13.476 -7.940 -5.393 124 H CYS 16 H CYS 16 -6.230 -12.954 -1.506 125 HA CYS 16 HA CYS 16 -5.636 -15.316 -2.917 126 HB2 CYS 16 HB2 CYS 16 -4.356 -13.986 -0.560 127 HB3 CYS 16 HB1 CYS 16 -3.670 -15.406 -1.332 128 H GLN 17 H GLN 17 -7.208 -14.752 0.081 129 HA GLN 17 HA GLN 17 -6.932 -17.422 1.088 130 HB2 GLN 17 HB2 GLN 17 -8.841 -15.195 1.778 131 HB3 GLN 17 HB1 GLN 17 -8.723 -16.710 2.660 132 HG2 GLN 17 HG2 GLN 17 -6.547 -16.204 3.417 133 HG3 GLN 17 HG1 GLN 17 -6.403 -14.850 2.296 134 HE21 GLN 17 1HE2 GLN 17 -5.962 -13.435 3.921 135 HE22 GLN 17 2HE2 GLN 17 -7.148 -12.848 5.024 136 H VAL 18 H VAL 18 -9.346 -15.608 -0.724 137 HA VAL 18 HA VAL 18 -11.236 -17.759 -0.808 138 HB VAL 18 HB VAL 18 -11.161 -15.226 -2.479 139 HG11 VAL 18 HG11 VAL 18 -13.408 -17.175 -1.969 140 HG12 VAL 18 HG12 VAL 18 -12.546 -16.962 -3.492 141 HG13 VAL 18 3HG1 VAL 18 -13.542 -15.653 -2.849 142 HG21 VAL 18 HG21 VAL 18 -11.310 -14.742 -0.095 143 HG22 VAL 18 HG22 VAL 18 -12.675 -15.849 0.056 144 HG23 VAL 18 HG23 VAL 18 -12.834 -14.378 -0.902 145 H ALA 19 H ALA 19 -8.853 -16.454 -3.042 146 HA ALA 19 HA ALA 19 -9.435 -18.281 -5.162 147 HB1 ALA 19 HB1 ALA 19 -8.267 -16.169 -5.535 148 HB2 ALA 19 HB2 ALA 19 -7.311 -17.566 -6.084 149 HB3 ALA 19 HB3 ALA 19 -6.930 -16.777 -4.546 150 H GLU 20 H GLU 20 -7.627 -18.388 -2.277 151 HA GLU 20 HA GLU 20 -6.746 -19.964 -1.082 152 HB2 GLU 20 HB2 GLU 20 -7.706 -21.839 -3.200 153 HB3 GLU 20 HB1 GLU 20 -7.216 -22.304 -1.556 154 HG2 GLU 20 HG2 GLU 20 -9.016 -20.883 -0.669 155 HG3 GLU 20 HG1 GLU 20 -9.447 -20.476 -2.327 156 H ARG 21 H ARG 21 -4.814 -19.197 -1.239 157 HA ARG 21 HA ARG 21 -2.953 -20.499 -3.111 158 HB2 ARG 21 HB2 ARG 21 -2.610 -17.852 -1.677 159 HB3 ARG 21 HB1 ARG 21 -1.490 -18.568 -2.820 160 HG2 ARG 21 HG2 ARG 21 -4.256 -17.551 -3.437 161 HG3 ARG 21 HG1 ARG 21 -2.734 -16.759 -3.840 162 HD2 ARG 21 HD2 ARG 21 -2.142 -18.697 -5.253 163 HD3 ARG 21 HD1 ARG 21 -3.716 -19.412 -4.889 164 HE ARG 21 HE ARG 21 -3.556 -16.761 -6.084 165 HH11 ARG 21 HH11 ARG 21 -4.506 -20.178 -6.432 166 HH12 ARG 21 HH12 ARG 21 -5.412 -19.916 -7.843 167 HH21 ARG 21 HH21 ARG 21 -4.809 -16.430 -8.069 168 HH22 ARG 21 HH22 ARG 21 -5.561 -17.763 -8.796 169 H GLY 22 H GLY 22 -0.748 -20.728 -2.130 170 HA2 GLY 22 HA2 GLY 22 -0.945 -22.171 0.302 171 HA3 GLY 22 HA1 GLY 22 0.530 -21.824 -0.590 172 H VAL 23 H VAL 23 0.746 -21.818 2.015 173 HA VAL 23 HA VAL 23 0.095 -19.534 3.513 174 HB VAL 23 HB VAL 23 2.498 -21.351 3.834 175 HG11 VAL 23 HG11 VAL 23 2.715 -19.297 5.140 176 HG12 VAL 23 HG12 VAL 23 2.472 -20.697 6.181 177 HG13 VAL 23 3HG1 VAL 23 1.136 -19.590 5.872 178 HG21 VAL 23 HG21 VAL 23 1.113 -22.612 5.410 179 HG22 VAL 23 HG22 VAL 23 0.408 -22.611 3.794 180 HG23 VAL 23 HG23 VAL 23 -0.253 -21.562 5.046 181 H GLU 24 H GLU 24 2.973 -20.347 1.689 182 HA GLU 24 HA GLU 24 4.523 -18.054 2.229 183 HB2 GLU 24 HB2 GLU 24 4.504 -19.800 -0.229 184 HB3 GLU 24 HB1 GLU 24 5.797 -18.725 0.271 185 HG2 GLU 24 HG2 GLU 24 6.340 -20.085 2.126 186 HG3 GLU 24 HG1 GLU 24 4.870 -21.038 1.952 187 H GLN 25 H GLN 25 2.206 -18.878 -0.247 188 HA GLN 25 HA GLN 25 2.591 -16.566 -1.813 189 HB2 GLN 25 HB2 GLN 25 0.439 -18.652 -1.794 190 HB3 GLN 25 HB1 GLN 25 0.270 -17.208 -2.779 191 HG2 GLN 25 HG2 GLN 25 1.127 -19.083 -4.087 192 HG3 GLN 25 HG1 GLN 25 2.299 -17.778 -3.998 193 HE21 GLN 25 1HE2 GLN 25 1.547 -21.034 -3.047 194 HE22 GLN 25 2HE2 GLN 25 3.123 -21.434 -2.461 195 H GLN 26 H GLN 26 0.301 -17.302 0.770 196 HA GLN 26 HA GLN 26 -1.265 -14.950 0.617 197 HB2 GLN 26 HB2 GLN 26 -0.396 -16.354 3.179 198 HB3 GLN 26 HB1 GLN 26 -1.768 -15.278 2.966 199 HG2 GLN 26 HG2 GLN 26 -1.494 -17.984 1.710 200 HG3 GLN 26 HG1 GLN 26 -2.409 -17.608 3.167 201 HE21 GLN 26 1HE2 GLN 26 -3.346 -18.732 0.703 202 HE22 GLN 26 2HE2 GLN 26 -4.548 -17.601 0.142 203 H ARG 27 H ARG 27 1.817 -15.591 2.174 204 HA ARG 27 HA ARG 27 2.174 -13.057 3.389 205 HB2 ARG 27 HB2 ARG 27 4.265 -15.042 2.490 206 HB3 ARG 27 HB1 ARG 27 4.536 -13.705 3.596 207 HG2 ARG 27 HG2 ARG 27 3.026 -14.715 5.212 208 HG3 ARG 27 HG1 ARG 27 2.706 -16.043 4.093 209 HD2 ARG 27 HD2 ARG 27 5.105 -16.608 4.131 210 HD3 ARG 27 HD1 ARG 27 5.361 -15.325 5.312 211 HE ARG 27 HE ARG 27 3.362 -17.113 6.165 212 HH11 ARG 27 HH11 ARG 27 6.880 -16.744 5.932 213 HH12 ARG 27 HH12 ARG 27 7.232 -17.877 7.150 214 HH21 ARG 27 HH21 ARG 27 3.861 -18.720 7.854 215 HH22 ARG 27 HH22 ARG 27 5.483 -19.024 8.242 216 H LYS 28 H LYS 28 2.912 -14.318 0.229 217 HA LYS 28 HA LYS 28 4.425 -12.066 -0.650 218 HB2 LYS 28 HB2 LYS 28 2.968 -14.193 -2.242 219 HB3 LYS 28 HB1 LYS 28 4.090 -13.022 -2.925 220 HG2 LYS 28 HG2 LYS 28 5.914 -13.948 -1.683 221 HG3 LYS 28 HG1 LYS 28 4.824 -15.009 -0.792 222 HD2 LYS 28 HD2 LYS 28 4.264 -16.150 -2.920 223 HD3 LYS 28 HD1 LYS 28 5.428 -15.113 -3.744 224 HE2 LYS 28 HE2 LYS 28 7.232 -15.992 -2.404 225 HE3 LYS 28 HE1 LYS 28 6.094 -16.934 -1.445 226 HZ1 LYS 28 HZ1 LYS 28 6.602 -17.327 -4.346 227 HZ2 LYS 28 HZ2 LYS 28 5.593 -18.270 -3.362 228 HZ3 LYS 28 HZ3 LYS 28 7.249 -18.251 -3.094 229 H CYS 29 H CYS 29 1.071 -13.093 -0.969 230 HA CYS 29 HA CYS 29 -0.030 -11.111 -2.523 231 HB2 CYS 29 HB2 CYS 29 -1.164 -12.505 -0.106 232 HB3 CYS 29 HB1 CYS 29 -2.152 -11.543 -1.181 233 H GLU 30 H GLU 30 0.248 -11.092 1.016 234 HA GLU 30 HA GLU 30 -0.715 -8.468 1.267 235 HB2 GLU 30 HB2 GLU 30 0.232 -8.597 3.612 236 HB3 GLU 30 HB1 GLU 30 -0.944 -9.827 3.181 237 HG2 GLU 30 HG2 GLU 30 0.814 -11.437 2.847 238 HG3 GLU 30 HG1 GLU 30 2.036 -10.211 3.165 239 H GLN 31 H GLN 31 2.521 -9.701 0.742 240 HA GLN 31 HA GLN 31 3.740 -7.214 1.449 241 HB2 GLN 31 HB2 GLN 31 4.967 -9.354 1.625 242 HB3 GLN 31 HB1 GLN 31 4.951 -9.487 -0.130 243 HG2 GLN 31 HG2 GLN 31 6.288 -7.493 -0.339 244 HG3 GLN 31 HG1 GLN 31 6.210 -7.225 1.398 245 HE21 GLN 31 1HE2 GLN 31 7.631 -9.060 -1.146 246 HE22 GLN 31 2HE2 GLN 31 8.868 -9.800 -0.197 247 H VAL 32 H VAL 32 2.939 -8.774 -1.644 248 HA VAL 32 HA VAL 32 4.002 -6.747 -3.286 249 HB VAL 32 HB VAL 32 1.648 -8.588 -3.882 250 HG11 VAL 32 HG11 VAL 32 3.399 -7.026 -5.787 251 HG12 VAL 32 HG12 VAL 32 1.714 -6.677 -5.408 252 HG13 VAL 32 3HG1 VAL 32 2.135 -8.169 -6.249 253 HG21 VAL 32 HG21 VAL 32 3.283 -9.973 -5.066 254 HG22 VAL 32 HG22 VAL 32 3.679 -9.823 -3.354 255 HG23 VAL 32 HG23 VAL 32 4.571 -8.884 -4.553 256 H CYS 33 H CYS 33 0.789 -7.155 -1.878 257 HA CYS 33 HA CYS 33 -0.149 -4.729 -2.965 258 HB2 CYS 33 HB2 CYS 33 -1.241 -6.475 -0.773 259 HB3 CYS 33 HB1 CYS 33 -2.045 -4.999 -1.314 260 H GLU 34 H GLU 34 1.586 -5.478 -0.013 261 HA GLU 34 HA GLU 34 1.190 -3.034 1.304 262 HB2 GLU 34 HB2 GLU 34 2.280 -4.979 2.374 263 HB3 GLU 34 HB1 GLU 34 3.642 -4.804 1.280 264 HG2 GLU 34 HG2 GLU 34 4.106 -2.599 2.232 265 HG3 GLU 34 HG1 GLU 34 2.773 -2.818 3.358 266 H GLU 35 H GLU 35 3.475 -4.093 -1.114 267 HA GLU 35 HA GLU 35 5.036 -1.806 -1.313 268 HB2 GLU 35 HB2 GLU 35 4.323 -3.907 -3.333 269 HB3 GLU 35 HB1 GLU 35 5.482 -2.622 -3.657 270 HG2 GLU 35 HG2 GLU 35 5.698 -4.597 -1.403 271 HG3 GLU 35 HG1 GLU 35 6.554 -4.721 -2.941 272 H ARG 36 H ARG 36 1.943 -2.546 -2.757 273 HA ARG 36 HA ARG 36 1.844 -0.183 -4.407 274 HB2 ARG 36 HB2 ARG 36 0.439 -2.249 -4.799 275 HB3 ARG 36 HB1 ARG 36 -0.487 -1.811 -3.369 276 HG2 ARG 36 HG2 ARG 36 -0.903 0.417 -4.506 277 HG3 ARG 36 HG1 ARG 36 -0.286 -0.344 -5.971 278 HD2 ARG 36 HD2 ARG 36 -2.663 -0.516 -6.007 279 HD3 ARG 36 HD1 ARG 36 -2.010 -2.115 -5.666 280 HE ARG 36 HE ARG 36 -2.814 -2.001 -3.499 281 HH11 ARG 36 HH11 ARG 36 -3.478 1.060 -5.177 282 HH12 ARG 36 HH12 ARG 36 -4.725 1.525 -4.115 283 HH21 ARG 36 HH21 ARG 36 -4.557 -1.356 -2.078 284 HH22 ARG 36 HH22 ARG 36 -5.384 0.119 -2.346 285 H LEU 37 H LEU 37 0.629 -1.189 -1.285 286 HA LEU 37 HA LEU 37 -0.839 1.036 -0.555 287 HB2 LEU 37 HB2 LEU 37 0.385 -1.245 0.792 288 HB3 LEU 37 HB1 LEU 37 0.164 0.164 1.807 289 HG LEU 37 HG LEU 37 -1.677 -1.528 1.893 290 HD11 LEU 37 HD11 LEU 37 -2.371 1.252 0.970 291 HD12 LEU 37 HD12 LEU 37 -1.976 0.763 2.618 292 HD13 LEU 37 HD13 LEU 37 -3.443 0.161 1.846 293 HD21 LEU 37 HD21 LEU 37 -2.252 -0.495 -0.890 294 HD22 LEU 37 HD22 LEU 37 -3.332 -1.505 0.059 295 HD23 LEU 37 HD23 LEU 37 -1.765 -2.133 -0.462 296 H ARG 38 H ARG 38 2.580 0.372 -0.094 297 HA ARG 38 HA ARG 38 3.214 2.633 1.413 298 HB2 ARG 38 HB2 ARG 38 4.937 1.231 -0.630 299 HB3 ARG 38 HB1 ARG 38 5.519 2.428 0.513 300 HG2 ARG 38 HG2 ARG 38 4.394 -0.291 1.148 301 HG3 ARG 38 HG1 ARG 38 6.069 0.239 1.307 302 HD2 ARG 38 HD2 ARG 38 5.295 1.930 2.976 303 HD3 ARG 38 HD1 ARG 38 3.691 1.203 2.889 304 HE ARG 38 HE ARG 38 5.910 -0.536 3.510 305 HH11 ARG 38 HH11 ARG 38 2.985 1.127 4.675 306 HH12 ARG 38 HH12 ARG 38 3.080 0.473 6.239 307 HH21 ARG 38 HH21 ARG 38 5.988 -1.466 5.670 308 HH22 ARG 38 HH22 ARG 38 4.809 -1.037 6.820 309 H GLU 39 H GLU 39 2.913 2.263 -2.060 310 HA GLU 39 HA GLU 39 3.859 4.804 -2.838 311 HB2 GLU 39 HB2 GLU 39 1.761 3.098 -4.176 312 HB3 GLU 39 HB1 GLU 39 2.715 4.356 -4.943 313 HG2 GLU 39 HG2 GLU 39 4.738 3.033 -4.594 314 HG3 GLU 39 HG1 GLU 39 3.781 1.780 -3.806 315 H ARG 40 H ARG 40 0.846 3.649 -1.621 316 HA ARG 40 HA ARG 40 -0.524 6.153 -2.195 317 HB2 ARG 40 HB2 ARG 40 -1.594 3.591 -0.982 318 HB3 ARG 40 HB1 ARG 40 -2.560 4.985 -1.451 319 HG2 ARG 40 HG2 ARG 40 -0.912 3.298 -3.339 320 HG3 ARG 40 HG1 ARG 40 -2.660 3.187 -3.135 321 HD2 ARG 40 HD2 ARG 40 -2.979 5.383 -4.008 322 HD3 ARG 40 HD1 ARG 40 -1.259 5.734 -3.937 323 HE ARG 40 HE ARG 40 -1.421 3.610 -5.598 324 HH11 ARG 40 HH11 ARG 40 -2.986 6.794 -5.566 325 HH12 ARG 40 HH12 ARG 40 -2.979 6.985 -7.253 326 HH21 ARG 40 HH21 ARG 40 -1.394 3.881 -7.939 327 HH22 ARG 40 HH22 ARG 40 -2.073 5.280 -8.633 328 H GLU 41 H GLU 41 1.135 4.659 0.368 329 HA GLU 41 HA GLU 41 -0.057 6.351 2.377 330 HB2 GLU 41 HB2 GLU 41 2.320 4.481 2.516 331 HB3 GLU 41 HB1 GLU 41 1.715 5.400 3.884 332 HG2 GLU 41 HG2 GLU 41 -0.441 4.226 3.691 333 HG3 GLU 41 HG1 GLU 41 0.214 3.283 2.355 334 H GLN 42 H GLN 42 2.735 6.348 0.307 335 HA GLN 42 HA GLN 42 3.863 8.691 1.596 336 HB2 GLN 42 HB2 GLN 42 5.569 8.602 -0.157 337 HB3 GLN 42 HB1 GLN 42 5.359 7.016 0.569 338 HG2 GLN 42 HG2 GLN 42 3.951 6.350 -1.323 339 HG3 GLN 42 HG1 GLN 42 4.212 7.924 -2.060 340 HE21 GLN 42 1HE2 GLN 42 7.006 8.055 -1.279 341 HE22 GLN 42 2HE2 GLN 42 7.829 6.929 -2.292 342 H GLY 43 H GLY 43 1.557 7.978 -0.719 343 HA2 GLY 43 HA2 GLY 43 1.536 10.770 -1.658 344 HA3 GLY 43 HA1 GLY 43 1.053 9.409 -2.662 345 H ARG 44 H ARG 44 0.363 9.851 0.725 346 HA ARG 44 HA ARG 44 -2.424 9.333 0.185 347 HB2 ARG 44 HB2 ARG 44 -2.733 9.218 2.604 348 HB3 ARG 44 HB1 ARG 44 -1.373 8.238 2.101 349 HG2 ARG 44 HG2 ARG 44 0.131 10.101 2.826 350 HG3 ARG 44 HG1 ARG 44 -1.294 10.900 3.497 351 HD2 ARG 44 HD2 ARG 44 -0.222 8.182 4.260 352 HD3 ARG 44 HD1 ARG 44 -0.155 9.643 5.239 353 HE ARG 44 HE ARG 44 -2.766 9.404 4.867 354 HH11 ARG 44 HH11 ARG 44 -0.369 6.972 5.872 355 HH12 ARG 44 HH12 ARG 44 -1.461 6.037 6.738 356 HH21 ARG 44 HH21 ARG 44 -4.292 8.101 6.100 357 HH22 ARG 44 HH22 ARG 44 -3.769 6.689 6.868 358 H GLY 45 H GLY 45 -0.460 12.014 0.606 359 HA2 GLY 45 HA2 GLY 45 -2.841 13.719 0.660 360 HA3 GLY 45 HA1 GLY 45 -1.281 14.197 1.352 361 H GLU 46 H GLU 46 -0.083 15.407 0.094 362 HA GLU 46 HA GLU 46 0.349 14.607 -2.582 363 HB2 GLU 46 HB2 GLU 46 -1.646 16.080 -2.784 364 HB3 GLU 46 HB1 GLU 46 -0.743 17.372 -2.007 365 HG2 GLU 46 HG2 GLU 46 0.756 17.529 -3.837 366 HG3 GLU 46 HG1 GLU 46 0.108 16.058 -4.562 367 H ASP 47 H ASP 47 2.439 15.037 -3.101 368 HA ASP 47 HA ASP 47 3.923 16.958 -1.616 369 HB2 ASP 47 HB2 ASP 47 5.637 15.318 -1.043 370 HB3 ASP 47 HB1 ASP 47 4.117 14.840 -0.302 371 H VAL 48 H VAL 48 6.214 16.678 -2.656 372 HA VAL 48 HA VAL 48 5.669 16.981 -5.488 373 HB VAL 48 HB VAL 48 8.308 17.508 -4.080 374 HG11 VAL 48 HG11 VAL 48 8.551 17.156 -6.485 375 HG12 VAL 48 HG12 VAL 48 8.854 18.842 -6.068 376 HG13 VAL 48 3HG1 VAL 48 7.319 18.377 -6.800 377 HG21 VAL 48 HG21 VAL 48 7.692 19.886 -4.156 378 HG22 VAL 48 HG22 VAL 48 6.555 18.954 -3.179 379 HG23 VAL 48 HG23 VAL 48 6.114 19.452 -4.812 380 H ASP 49 H ASP 49 5.300 14.916 -6.009 381 HA ASP 49 HA ASP 49 7.480 12.985 -5.873 382 HB2 ASP 49 HB2 ASP 49 5.281 12.131 -5.279 383 HB3 ASP 49 HB1 ASP 49 4.601 12.731 -6.784 Start of MODEL 10 1 H PCA 1 H PGL 1 -13.662 7.093 0.587 2 HA PCA 1 HA PGL 1 -14.844 9.289 1.266 3 HB2 PCA 1 HB1 PGL 1 -14.277 10.046 3.349 4 HB3 PCA 1 HB2 PGL 1 -12.543 10.014 2.920 5 HG2 PCA 1 HG1 PGL 1 -14.103 8.030 4.423 6 HG3 PCA 1 HG2 PGL 1 -12.325 8.139 4.173 7 H ARG 2 H ARG 2 -11.374 8.696 1.185 8 HA ARG 2 HA ARG 2 -11.221 10.563 -1.085 9 HB2 ARG 2 HB2 ARG 2 -9.077 9.906 0.943 10 HB3 ARG 2 HB1 ARG 2 -8.811 10.875 -0.492 11 HG2 ARG 2 HG2 ARG 2 -10.643 11.569 1.801 12 HG3 ARG 2 HG1 ARG 2 -9.054 12.266 1.493 13 HD2 ARG 2 HD2 ARG 2 -9.896 13.150 -0.655 14 HD3 ARG 2 HD1 ARG 2 -11.485 12.479 -0.273 15 HE ARG 2 HE ARG 2 -10.331 14.296 1.655 16 HH11 ARG 2 HH11 ARG 2 -12.617 13.904 -1.045 17 HH12 ARG 2 HH12 ARG 2 -13.494 15.310 -0.671 18 HH21 ARG 2 HH21 ARG 2 -11.540 16.238 2.131 19 HH22 ARG 2 HH22 ARG 2 -12.878 16.658 1.161 20 H GLY 3 H GLY 3 -10.425 7.467 0.211 21 HA2 GLY 3 HA2 GLY 3 -10.414 5.781 -1.693 22 HA3 GLY 3 HA1 GLY 3 -9.048 6.740 -2.268 23 H SER 4 H SER 4 -10.097 4.360 -0.071 24 HA SER 4 HA SER 4 -7.726 4.564 1.565 25 HB2 SER 4 HB2 SER 4 -9.818 4.125 2.710 26 HB3 SER 4 HB1 SER 4 -10.103 2.697 1.714 27 HG SER 4 HG SER 4 -8.957 2.740 3.993 28 HA PRO 5 HA PRO 5 -5.833 1.443 -1.078 29 HB2 PRO 5 HB2 PRO 5 -3.461 1.936 0.559 30 HB3 PRO 5 HB1 PRO 5 -3.685 2.197 -1.171 31 HG2 PRO 5 HG2 PRO 5 -3.421 4.229 0.594 32 HG3 PRO 5 HG1 PRO 5 -4.374 4.361 -0.896 33 HD2 PRO 5 HD2 PRO 5 -5.291 3.922 1.914 34 HD3 PRO 5 HD1 PRO 5 -5.997 4.923 0.623 35 H ARG 6 H ARG 6 -6.081 1.841 2.331 36 HA ARG 6 HA ARG 6 -5.003 -0.654 3.145 37 HB2 ARG 6 HB2 ARG 6 -5.201 1.173 4.734 38 HB3 ARG 6 HB1 ARG 6 -6.951 1.172 4.558 39 HG2 ARG 6 HG2 ARG 6 -7.058 -1.069 5.500 40 HG3 ARG 6 HG1 ARG 6 -5.305 -1.089 5.660 41 HD2 ARG 6 HD2 ARG 6 -5.379 0.694 7.255 42 HD3 ARG 6 HD1 ARG 6 -7.115 0.905 7.005 43 HE ARG 6 HE ARG 6 -7.073 -1.595 7.716 44 HH11 ARG 6 HH11 ARG 6 -5.327 1.129 9.154 45 HH12 ARG 6 HH12 ARG 6 -5.297 0.491 10.725 46 HH21 ARG 6 HH21 ARG 6 -7.001 -2.515 9.939 47 HH22 ARG 6 HH22 ARG 6 -6.271 -1.621 11.164 48 H ALA 7 H ALA 7 -8.211 0.472 2.293 49 HA ALA 7 HA ALA 7 -9.721 -1.770 2.918 50 HB1 ALA 7 HB1 ALA 7 -10.022 0.032 0.508 51 HB2 ALA 7 HB2 ALA 7 -10.712 0.324 2.106 52 HB3 ALA 7 HB3 ALA 7 -11.264 -1.047 1.142 53 H GLU 8 H GLU 8 -7.986 -1.040 -0.056 54 HA GLU 8 HA GLU 8 -8.457 -3.450 -1.412 55 HB2 GLU 8 HB2 GLU 8 -6.136 -1.543 -1.584 56 HB3 GLU 8 HB1 GLU 8 -6.456 -2.828 -2.736 57 HG2 GLU 8 HG2 GLU 8 -8.506 -1.791 -3.403 58 HG3 GLU 8 HG1 GLU 8 -8.341 -0.569 -2.139 59 H TYR 9 H TYR 9 -5.864 -2.436 0.757 60 HA TYR 9 HA TYR 9 -4.147 -4.615 0.528 61 HB2 TYR 9 HB2 TYR 9 -3.485 -2.588 1.705 62 HB3 TYR 9 HB1 TYR 9 -4.704 -2.878 2.940 63 HD1 TYR 9 HD1 TYR 9 -1.603 -4.245 1.478 64 HD2 TYR 9 HD2 TYR 9 -4.193 -4.185 4.836 65 HE1 TYR 9 HE1 TYR 9 0.027 -5.556 2.750 66 HE2 TYR 9 HE2 TYR 9 -2.560 -5.493 6.134 67 HH TYR 9 HH TYR 9 0.637 -5.973 5.139 68 H GLU 10 H GLU 10 -6.759 -4.101 2.843 69 HA GLU 10 HA GLU 10 -6.333 -6.541 4.166 70 HB2 GLU 10 HB2 GLU 10 -8.748 -4.733 4.202 71 HB3 GLU 10 HB1 GLU 10 -8.475 -6.064 5.320 72 HG2 GLU 10 HG2 GLU 10 -6.314 -4.926 5.969 73 HG3 GLU 10 HG1 GLU 10 -6.854 -3.544 5.029 74 H VAL 11 H VAL 11 -8.488 -5.637 1.542 75 HA VAL 11 HA VAL 11 -9.796 -8.169 1.507 76 HB VAL 11 HB VAL 11 -9.653 -6.034 -0.659 77 HG11 VAL 11 HG11 VAL 11 -11.643 -7.132 -1.610 78 HG12 VAL 11 HG12 VAL 11 -11.499 -8.414 -0.407 79 HG13 VAL 11 3HG1 VAL 11 -10.238 -8.195 -1.619 80 HG21 VAL 11 HG21 VAL 11 -11.783 -6.634 1.388 81 HG22 VAL 11 HG22 VAL 11 -11.902 -5.426 0.109 82 HG23 VAL 11 HG23 VAL 11 -10.701 -5.243 1.387 83 H CYS 12 H CYS 12 -7.032 -6.784 -0.179 84 HA CYS 12 HA CYS 12 -6.406 -8.689 -2.068 85 HB2 CYS 12 HB2 CYS 12 -5.152 -6.624 -1.911 86 HB3 CYS 12 HB1 CYS 12 -4.598 -7.022 -0.295 87 H ARG 13 H ARG 13 -5.578 -8.685 1.364 88 HA ARG 13 HA ARG 13 -4.111 -11.126 1.307 89 HB2 ARG 13 HB2 ARG 13 -5.563 -9.911 3.674 90 HB3 ARG 13 HB1 ARG 13 -4.257 -11.084 3.739 91 HG2 ARG 13 HG2 ARG 13 -2.724 -9.414 2.790 92 HG3 ARG 13 HG1 ARG 13 -4.043 -8.248 2.749 93 HD2 ARG 13 HD2 ARG 13 -2.782 -7.781 4.705 94 HD3 ARG 13 HD1 ARG 13 -4.272 -8.564 5.223 95 HE ARG 13 HE ARG 13 -2.129 -10.434 4.888 96 HH11 ARG 13 HH11 ARG 13 -3.548 -8.150 7.215 97 HH12 ARG 13 HH12 ARG 13 -2.701 -8.819 8.532 98 HH21 ARG 13 HH21 ARG 13 -1.070 -11.291 6.606 99 HH22 ARG 13 HH22 ARG 13 -1.241 -10.705 8.213 100 H LEU 14 H LEU 14 -7.439 -10.307 2.211 101 HA LEU 14 HA LEU 14 -8.310 -12.813 3.015 102 HB2 LEU 14 HB2 LEU 14 -9.606 -10.807 3.425 103 HB3 LEU 14 HB1 LEU 14 -9.885 -10.604 1.708 104 HG LEU 14 HG LEU 14 -11.163 -12.735 1.697 105 HD11 LEU 14 HD11 LEU 14 -10.826 -12.586 4.676 106 HD12 LEU 14 HD12 LEU 14 -10.184 -13.833 3.603 107 HD13 LEU 14 HD13 LEU 14 -11.924 -13.668 3.829 108 HD21 LEU 14 HD21 LEU 14 -13.157 -11.848 2.770 109 HD22 LEU 14 HD22 LEU 14 -12.310 -10.580 1.880 110 HD23 LEU 14 HD23 LEU 14 -12.179 -10.670 3.639 111 H ARG 15 H ARG 15 -8.550 -11.351 -0.220 112 HA ARG 15 HA ARG 15 -9.955 -13.472 -1.410 113 HB2 ARG 15 HB2 ARG 15 -8.039 -11.554 -2.743 114 HB3 ARG 15 HB1 ARG 15 -9.164 -12.607 -3.585 115 HG2 ARG 15 HG2 ARG 15 -9.860 -10.325 -1.750 116 HG3 ARG 15 HG1 ARG 15 -10.021 -10.351 -3.506 117 HD2 ARG 15 HD2 ARG 15 -11.672 -12.180 -3.293 118 HD3 ARG 15 HD1 ARG 15 -11.509 -12.080 -1.538 119 HE ARG 15 HE ARG 15 -12.265 -9.665 -2.944 120 HH11 ARG 15 HH11 ARG 15 -13.343 -12.400 -0.989 121 HH12 ARG 15 HH12 ARG 15 -14.823 -11.697 -0.532 122 HH21 ARG 15 HH21 ARG 15 -14.275 -8.680 -2.327 123 HH22 ARG 15 HH22 ARG 15 -15.378 -9.514 -1.336 124 H CYS 16 H CYS 16 -6.488 -12.895 -1.145 125 HA CYS 16 HA CYS 16 -5.862 -15.220 -2.602 126 HB2 CYS 16 HB2 CYS 16 -4.209 -13.466 -0.821 127 HB3 CYS 16 HB1 CYS 16 -3.542 -14.856 -1.668 128 H GLN 17 H GLN 17 -6.505 -14.680 0.805 129 HA GLN 17 HA GLN 17 -5.453 -17.184 1.691 130 HB2 GLN 17 HB2 GLN 17 -7.560 -15.404 2.933 131 HB3 GLN 17 HB1 GLN 17 -6.867 -16.813 3.716 132 HG2 GLN 17 HG2 GLN 17 -4.673 -15.750 3.692 133 HG3 GLN 17 HG1 GLN 17 -5.364 -14.345 2.879 134 HE21 GLN 17 1HE2 GLN 17 -5.113 -16.087 5.864 135 HE22 GLN 17 2HE2 GLN 17 -5.827 -14.880 6.866 136 H VAL 18 H VAL 18 -8.356 -16.203 0.197 137 HA VAL 18 HA VAL 18 -9.723 -18.666 0.881 138 HB VAL 18 HB VAL 18 -10.674 -16.244 -0.673 139 HG11 VAL 18 HG11 VAL 18 -11.837 -18.283 -1.384 140 HG12 VAL 18 HG12 VAL 18 -12.904 -17.199 -0.493 141 HG13 VAL 18 3HG1 VAL 18 -12.237 -18.628 0.300 142 HG21 VAL 18 HG21 VAL 18 -10.289 -15.810 1.692 143 HG22 VAL 18 HG22 VAL 18 -11.302 -17.189 2.121 144 HG23 VAL 18 HG23 VAL 18 -12.011 -15.787 1.321 145 H ALA 19 H ALA 19 -8.535 -16.996 -2.021 146 HA ALA 19 HA ALA 19 -9.354 -19.073 -3.787 147 HB1 ALA 19 HB1 ALA 19 -7.295 -16.912 -4.229 148 HB2 ALA 19 HB2 ALA 19 -9.023 -16.755 -4.534 149 HB3 ALA 19 HB3 ALA 19 -8.063 -17.894 -5.478 150 H GLU 20 H GLU 20 -6.272 -18.219 -2.272 151 HA GLU 20 HA GLU 20 -5.097 -20.667 -3.337 152 HB2 GLU 20 HB2 GLU 20 -3.809 -18.202 -2.163 153 HB3 GLU 20 HB1 GLU 20 -2.954 -19.597 -2.800 154 HG2 GLU 20 HG2 GLU 20 -4.742 -17.778 -4.398 155 HG3 GLU 20 HG1 GLU 20 -2.982 -17.704 -4.348 156 H ARG 21 H ARG 21 -4.753 -22.250 -1.923 157 HA ARG 21 HA ARG 21 -5.304 -21.644 0.847 158 HB2 ARG 21 HB2 ARG 21 -4.963 -24.319 -0.487 159 HB3 ARG 21 HB1 ARG 21 -5.322 -24.090 1.216 160 HG2 ARG 21 HG2 ARG 21 -7.427 -22.987 0.625 161 HG3 ARG 21 HG1 ARG 21 -7.070 -23.236 -1.084 162 HD2 ARG 21 HD2 ARG 21 -7.424 -25.387 0.995 163 HD3 ARG 21 HD1 ARG 21 -8.593 -24.946 -0.249 164 HE ARG 21 HE ARG 21 -6.633 -25.544 -1.803 165 HH11 ARG 21 HH11 ARG 21 -7.582 -27.265 1.150 166 HH12 ARG 21 HH12 ARG 21 -6.937 -28.762 0.678 167 HH21 ARG 21 HH21 ARG 21 -5.793 -27.633 -2.488 168 HH22 ARG 21 HH22 ARG 21 -5.904 -28.983 -1.449 169 H GLY 22 H GLY 22 -2.747 -21.738 -1.008 170 HA2 GLY 22 HA2 GLY 22 -0.900 -22.748 1.035 171 HA3 GLY 22 HA1 GLY 22 -0.455 -22.247 -0.595 172 H VAL 23 H VAL 23 0.429 -21.472 2.233 173 HA VAL 23 HA VAL 23 -0.396 -18.765 2.516 174 HB VAL 23 HB VAL 23 0.248 -20.132 4.471 175 HG11 VAL 23 HG11 VAL 23 3.059 -19.887 3.442 176 HG12 VAL 23 HG12 VAL 23 2.108 -21.366 3.575 177 HG13 VAL 23 3HG1 VAL 23 2.595 -20.496 5.030 178 HG21 VAL 23 HG21 VAL 23 0.232 -17.718 4.706 179 HG22 VAL 23 HG22 VAL 23 1.890 -17.620 4.124 180 HG23 VAL 23 HG23 VAL 23 1.545 -18.401 5.665 181 H GLU 24 H GLU 24 2.273 -20.342 0.947 182 HA GLU 24 HA GLU 24 3.948 -18.106 0.663 183 HB2 GLU 24 HB2 GLU 24 3.613 -20.550 -1.062 184 HB3 GLU 24 HB1 GLU 24 4.845 -19.330 -1.339 185 HG2 GLU 24 HG2 GLU 24 4.554 -20.880 1.216 186 HG3 GLU 24 HG1 GLU 24 5.657 -21.305 -0.095 187 H GLN 25 H GLN 25 1.260 -19.242 -1.255 188 HA GLN 25 HA GLN 25 1.436 -17.386 -3.382 189 HB2 GLN 25 HB2 GLN 25 -0.933 -18.824 -2.189 190 HB3 GLN 25 HB1 GLN 25 -0.969 -17.930 -3.703 191 HG2 GLN 25 HG2 GLN 25 0.806 -20.294 -3.168 192 HG3 GLN 25 HG1 GLN 25 -0.757 -20.377 -3.984 193 HE21 GLN 25 1HE2 GLN 25 -0.975 -19.483 -5.984 194 HE22 GLN 25 2HE2 GLN 25 0.372 -19.118 -7.004 195 H GLN 26 H GLN 26 -0.413 -17.444 -0.404 196 HA GLN 26 HA GLN 26 -1.686 -14.917 -0.554 197 HB2 GLN 26 HB2 GLN 26 -0.794 -16.553 1.821 198 HB3 GLN 26 HB1 GLN 26 -1.890 -15.184 1.897 199 HG2 GLN 26 HG2 GLN 26 -3.562 -16.351 0.682 200 HG3 GLN 26 HG1 GLN 26 -2.443 -17.652 0.279 201 HE21 GLN 26 1HE2 GLN 26 -3.976 -19.110 1.192 202 HE22 GLN 26 2HE2 GLN 26 -4.070 -19.310 2.905 203 H ARG 27 H ARG 27 1.422 -15.909 0.741 204 HA ARG 27 HA ARG 27 2.168 -13.531 1.974 205 HB2 ARG 27 HB2 ARG 27 3.296 -15.820 2.116 206 HB3 ARG 27 HB1 ARG 27 4.078 -15.421 0.593 207 HG2 ARG 27 HG2 ARG 27 5.609 -14.924 2.334 208 HG3 ARG 27 HG1 ARG 27 5.005 -13.382 1.716 209 HD2 ARG 27 HD2 ARG 27 4.985 -13.247 4.109 210 HD3 ARG 27 HD1 ARG 27 3.318 -13.403 3.577 211 HE ARG 27 HE ARG 27 4.722 -15.829 4.330 212 HH11 ARG 27 HH11 ARG 27 2.109 -13.510 5.044 213 HH12 ARG 27 HH12 ARG 27 1.593 -14.321 6.437 214 HH21 ARG 27 HH21 ARG 27 4.021 -16.911 6.263 215 HH22 ARG 27 HH22 ARG 27 2.728 -16.279 7.176 216 H LYS 28 H LYS 28 2.648 -14.677 -1.330 217 HA LYS 28 HA LYS 28 4.132 -12.525 -2.358 218 HB2 LYS 28 HB2 LYS 28 2.053 -14.230 -3.748 219 HB3 LYS 28 HB1 LYS 28 3.172 -13.158 -4.566 220 HG2 LYS 28 HG2 LYS 28 3.948 -15.560 -2.920 221 HG3 LYS 28 HG1 LYS 28 3.846 -15.518 -4.679 222 HD2 LYS 28 HD2 LYS 28 5.561 -13.719 -4.679 223 HD3 LYS 28 HD1 LYS 28 5.711 -13.914 -2.933 224 HE2 LYS 28 HE2 LYS 28 6.183 -16.092 -4.957 225 HE3 LYS 28 HE1 LYS 28 7.458 -15.130 -4.222 226 HZ1 LYS 28 HZ1 LYS 28 7.250 -17.206 -3.132 227 HZ2 LYS 28 HZ2 LYS 28 5.604 -17.002 -2.859 228 HZ3 LYS 28 HZ3 LYS 28 6.738 -16.019 -2.052 229 H CYS 29 H CYS 29 0.664 -13.091 -2.262 230 HA CYS 29 HA CYS 29 -0.291 -10.748 -3.379 231 HB2 CYS 29 HB2 CYS 29 -1.376 -12.518 -1.227 232 HB3 CYS 29 HB1 CYS 29 -2.343 -11.235 -1.901 233 H GLU 30 H GLU 30 0.368 -11.452 0.043 234 HA GLU 30 HA GLU 30 -0.379 -8.961 1.065 235 HB2 GLU 30 HB2 GLU 30 1.777 -10.771 2.109 236 HB3 GLU 30 HB1 GLU 30 0.968 -9.493 2.994 237 HG2 GLU 30 HG2 GLU 30 -1.126 -10.769 2.839 238 HG3 GLU 30 HG1 GLU 30 -0.239 -12.063 2.022 239 H GLN 31 H GLN 31 2.814 -10.205 0.185 240 HA GLN 31 HA GLN 31 4.305 -7.990 0.927 241 HB2 GLN 31 HB2 GLN 31 5.219 -10.223 0.328 242 HB3 GLN 31 HB1 GLN 31 4.907 -9.863 -1.363 243 HG2 GLN 31 HG2 GLN 31 7.232 -9.469 -0.898 244 HG3 GLN 31 HG1 GLN 31 6.430 -7.934 -1.194 245 HE21 GLN 31 1HE2 GLN 31 7.952 -6.800 -0.116 246 HE22 GLN 31 2HE2 GLN 31 8.140 -6.804 1.602 247 H VAL 32 H VAL 32 2.928 -8.730 -2.276 248 HA VAL 32 HA VAL 32 3.887 -6.411 -3.552 249 HB VAL 32 HB VAL 32 1.440 -8.081 -4.237 250 HG11 VAL 32 HG11 VAL 32 1.285 -5.862 -5.263 251 HG12 VAL 32 HG12 VAL 32 1.602 -7.096 -6.483 252 HG13 VAL 32 3HG1 VAL 32 2.907 -6.050 -5.929 253 HG21 VAL 32 HG21 VAL 32 2.898 -9.098 -5.927 254 HG22 VAL 32 HG22 VAL 32 3.520 -9.348 -4.296 255 HG23 VAL 32 HG23 VAL 32 4.248 -8.127 -5.341 256 H CYS 33 H CYS 33 0.706 -7.059 -2.041 257 HA CYS 33 HA CYS 33 -0.244 -4.468 -2.594 258 HB2 CYS 33 HB2 CYS 33 -1.214 -6.558 -0.626 259 HB3 CYS 33 HB1 CYS 33 -2.049 -5.031 -0.904 260 H GLU 34 H GLU 34 1.518 -5.792 0.127 261 HA GLU 34 HA GLU 34 1.101 -3.622 1.889 262 HB2 GLU 34 HB2 GLU 34 1.853 -5.990 2.510 263 HB3 GLU 34 HB1 GLU 34 3.407 -5.550 1.864 264 HG2 GLU 34 HG2 GLU 34 3.772 -3.923 3.518 265 HG3 GLU 34 HG1 GLU 34 2.104 -4.036 4.075 266 H GLU 35 H GLU 35 3.675 -4.396 -0.440 267 HA GLU 35 HA GLU 35 5.173 -2.098 0.301 268 HB2 GLU 35 HB2 GLU 35 5.372 -3.850 -2.137 269 HB3 GLU 35 HB1 GLU 35 6.451 -2.499 -1.820 270 HG2 GLU 35 HG2 GLU 35 7.066 -3.576 0.328 271 HG3 GLU 35 HG1 GLU 35 6.101 -4.969 -0.159 272 H ARG 36 H ARG 36 2.542 -2.621 -1.821 273 HA ARG 36 HA ARG 36 2.803 -0.173 -3.296 274 HB2 ARG 36 HB2 ARG 36 1.299 -2.244 -3.823 275 HB3 ARG 36 HB1 ARG 36 0.181 -1.535 -2.668 276 HG2 ARG 36 HG2 ARG 36 0.415 0.594 -4.113 277 HG3 ARG 36 HG1 ARG 36 1.032 -0.509 -5.341 278 HD2 ARG 36 HD2 ARG 36 -1.292 -0.314 -5.758 279 HD3 ARG 36 HD1 ARG 36 -1.085 -1.876 -4.958 280 HE ARG 36 HE ARG 36 -1.537 -0.116 -2.941 281 HH11 ARG 36 HH11 ARG 36 -3.436 -1.109 -5.793 282 HH12 ARG 36 HH12 ARG 36 -4.917 -0.596 -5.115 283 HH21 ARG 36 HH21 ARG 36 -3.535 0.613 -2.114 284 HH22 ARG 36 HH22 ARG 36 -4.987 0.443 -3.029 285 H LEU 37 H LEU 37 1.149 -1.279 -0.406 286 HA LEU 37 HA LEU 37 -0.164 1.075 0.357 287 HB2 LEU 37 HB2 LEU 37 0.626 -1.459 1.638 288 HB3 LEU 37 HB1 LEU 37 0.368 -0.117 2.728 289 HG LEU 37 HG LEU 37 -1.594 -1.665 2.365 290 HD11 LEU 37 HD11 LEU 37 -1.903 1.262 1.773 291 HD12 LEU 37 HD12 LEU 37 -1.853 0.478 3.361 292 HD13 LEU 37 HD13 LEU 37 -3.203 0.170 2.267 293 HD21 LEU 37 HD21 LEU 37 -2.972 -1.230 0.345 294 HD22 LEU 37 HD22 LEU 37 -1.428 -2.002 -0.013 295 HD23 LEU 37 HD23 LEU 37 -1.640 -0.281 -0.321 296 H ARG 38 H ARG 38 2.979 -0.208 1.200 297 HA ARG 38 HA ARG 38 3.930 1.641 2.982 298 HB2 ARG 38 HB2 ARG 38 5.077 -0.439 2.229 299 HB3 ARG 38 HB1 ARG 38 5.512 0.377 0.739 300 HG2 ARG 38 HG2 ARG 38 7.404 0.376 2.220 301 HG3 ARG 38 HG1 ARG 38 6.796 2.025 2.069 302 HD2 ARG 38 HD2 ARG 38 5.639 1.836 4.177 303 HD3 ARG 38 HD1 ARG 38 6.128 0.149 4.335 304 HE ARG 38 HE ARG 38 8.377 1.793 4.037 305 HH11 ARG 38 HH11 ARG 38 5.885 1.011 6.405 306 HH12 ARG 38 HH12 ARG 38 6.842 1.330 7.768 307 HH21 ARG 38 HH21 ARG 38 9.721 2.255 5.915 308 HH22 ARG 38 HH22 ARG 38 9.086 2.051 7.474 309 H GLU 39 H GLU 39 3.855 1.862 -0.541 310 HA GLU 39 HA GLU 39 5.331 4.229 -0.826 311 HB2 GLU 39 HB2 GLU 39 3.186 3.079 -2.597 312 HB3 GLU 39 HB1 GLU 39 4.257 4.400 -3.030 313 HG2 GLU 39 HG2 GLU 39 6.175 2.880 -2.744 314 HG3 GLU 39 HG1 GLU 39 5.042 1.560 -2.450 315 H ARG 40 H ARG 40 1.882 3.691 -0.362 316 HA ARG 40 HA ARG 40 1.322 6.499 -0.778 317 HB2 ARG 40 HB2 ARG 40 -0.230 4.758 -1.582 318 HB3 ARG 40 HB1 ARG 40 -0.515 4.257 0.073 319 HG2 ARG 40 HG2 ARG 40 -2.365 5.594 -0.729 320 HG3 ARG 40 HG1 ARG 40 -1.507 6.449 0.552 321 HD2 ARG 40 HD2 ARG 40 -0.414 7.867 -1.066 322 HD3 ARG 40 HD1 ARG 40 -1.105 6.940 -2.400 323 HE ARG 40 HE ARG 40 -3.178 7.871 -0.775 324 HH11 ARG 40 HH11 ARG 40 -0.786 9.237 -3.002 325 HH12 ARG 40 HH12 ARG 40 -1.818 10.486 -3.541 326 HH21 ARG 40 HH21 ARG 40 -4.560 9.596 -1.500 327 HH22 ARG 40 HH22 ARG 40 -3.982 10.721 -2.659 328 H GLU 41 H GLU 41 1.852 4.374 1.904 329 HA GLU 41 HA GLU 41 0.744 6.271 3.798 330 HB2 GLU 41 HB2 GLU 41 2.172 3.662 4.337 331 HB3 GLU 41 HB1 GLU 41 1.273 4.612 5.508 332 HG2 GLU 41 HG2 GLU 41 0.120 3.225 3.088 333 HG3 GLU 41 HG1 GLU 41 -0.007 2.677 4.755 334 H GLN 42 H GLN 42 3.890 5.424 2.541 335 HA GLN 42 HA GLN 42 5.117 7.188 4.552 336 HB2 GLN 42 HB2 GLN 42 6.215 4.720 3.237 337 HB3 GLN 42 HB1 GLN 42 7.232 5.873 4.090 338 HG2 GLN 42 HG2 GLN 42 4.884 4.457 5.326 339 HG3 GLN 42 HG1 GLN 42 6.556 3.901 5.443 340 HE21 GLN 42 1HE2 GLN 42 4.287 6.378 6.404 341 HE22 GLN 42 2HE2 GLN 42 5.286 7.032 7.655 342 H GLY 43 H GLY 43 4.281 7.132 1.385 343 HA2 GLY 43 HA2 GLY 43 6.253 9.189 0.805 344 HA3 GLY 43 HA1 GLY 43 6.140 7.817 -0.299 345 H ARG 44 H ARG 44 3.830 9.804 1.444 346 HA ARG 44 HA ARG 44 2.179 9.780 -0.922 347 HB2 ARG 44 HB2 ARG 44 0.435 10.781 0.564 348 HB3 ARG 44 HB1 ARG 44 0.977 9.179 1.037 349 HG2 ARG 44 HG2 ARG 44 2.375 10.152 2.775 350 HG3 ARG 44 HG1 ARG 44 1.874 11.770 2.284 351 HD2 ARG 44 HD2 ARG 44 0.656 11.016 4.236 352 HD3 ARG 44 HD1 ARG 44 -0.430 11.233 2.863 353 HE ARG 44 HE ARG 44 0.062 8.633 2.679 354 HH11 ARG 44 HH11 ARG 44 -0.576 10.544 5.586 355 HH12 ARG 44 HH12 ARG 44 -1.398 9.329 6.409 356 HH21 ARG 44 HH21 ARG 44 -1.175 6.882 3.825 357 HH22 ARG 44 HH22 ARG 44 -1.751 7.224 5.369 358 H GLY 45 H GLY 45 1.924 11.425 -2.170 359 HA2 GLY 45 HA2 GLY 45 3.248 13.955 -1.504 360 HA3 GLY 45 HA1 GLY 45 2.684 13.471 -3.098 361 H GLU 46 H GLU 46 0.543 12.861 -0.550 362 HA GLU 46 HA GLU 46 -1.049 15.272 -1.005 363 HB2 GLU 46 HB2 GLU 46 -2.011 12.429 -1.296 364 HB3 GLU 46 HB1 GLU 46 -3.040 13.846 -1.279 365 HG2 GLU 46 HG2 GLU 46 -2.170 14.586 -3.363 366 HG3 GLU 46 HG1 GLU 46 -0.904 13.358 -3.324 367 H ASP 47 H ASP 47 -1.522 15.976 1.076 368 HA ASP 47 HA ASP 47 -2.855 14.252 2.826 369 HB2 ASP 47 HB2 ASP 47 -1.472 14.326 4.648 370 HB3 ASP 47 HB1 ASP 47 -0.349 13.891 3.368 371 H VAL 48 H VAL 48 -4.203 15.445 4.001 372 HA VAL 48 HA VAL 48 -3.851 18.383 3.994 373 HB VAL 48 HB VAL 48 -6.317 18.651 3.715 374 HG11 VAL 48 HG11 VAL 48 -4.993 17.117 1.484 375 HG12 VAL 48 HG12 VAL 48 -4.867 18.852 1.762 376 HG13 VAL 48 3HG1 VAL 48 -6.420 18.140 1.323 377 HG21 VAL 48 HG21 VAL 48 -6.250 15.683 3.195 378 HG22 VAL 48 HG22 VAL 48 -7.633 16.727 2.881 379 HG23 VAL 48 HG23 VAL 48 -7.061 16.493 4.537 380 H ASP 49 H ASP 49 -4.206 15.658 5.778 381 HA ASP 49 HA ASP 49 -5.260 17.041 8.110 382 HB2 ASP 49 HB2 ASP 49 -7.130 15.764 7.193 383 HB3 ASP 49 HB1 ASP 49 -6.123 14.327 7.078 Start of MODEL 11 1 H PCA 1 H PGL 1 -17.641 2.517 3.548 2 HA PCA 1 HA PGL 1 -15.113 2.881 3.870 3 HB2 PCA 1 HB1 PGL 1 -13.991 0.947 4.287 4 HB3 PCA 1 HB2 PGL 1 -14.447 0.340 2.671 5 HG2 PCA 1 HG1 PGL 1 -15.518 -0.469 5.228 6 HG3 PCA 1 HG2 PGL 1 -16.009 -1.022 3.591 7 H ARG 2 H ARG 2 -15.147 4.298 2.273 8 HA ARG 2 HA ARG 2 -15.393 3.254 -0.443 9 HB2 ARG 2 HB2 ARG 2 -17.163 4.894 0.197 10 HB3 ARG 2 HB1 ARG 2 -15.916 6.082 0.520 11 HG2 ARG 2 HG2 ARG 2 -16.931 6.515 -1.637 12 HG3 ARG 2 HG1 ARG 2 -15.256 6.011 -1.855 13 HD2 ARG 2 HD2 ARG 2 -16.006 3.745 -2.381 14 HD3 ARG 2 HD1 ARG 2 -17.683 4.245 -2.171 15 HE ARG 2 HE ARG 2 -16.468 5.907 -4.057 16 HH11 ARG 2 HH11 ARG 2 -17.417 2.515 -3.755 17 HH12 ARG 2 HH12 ARG 2 -17.724 2.272 -5.394 18 HH21 ARG 2 HH21 ARG 2 -16.862 5.607 -6.352 19 HH22 ARG 2 HH22 ARG 2 -17.358 4.096 -6.945 20 H GLY 3 H GLY 3 -13.290 2.772 -0.799 21 HA2 GLY 3 HA2 GLY 3 -11.166 3.256 -1.558 22 HA3 GLY 3 HA1 GLY 3 -11.502 4.965 -1.289 23 H SER 4 H SER 4 -11.938 2.549 1.157 24 HA SER 4 HA SER 4 -10.136 3.991 2.854 25 HB2 SER 4 HB2 SER 4 -11.767 1.502 3.427 26 HB3 SER 4 HB1 SER 4 -11.034 2.582 4.609 27 HG SER 4 HG SER 4 -12.338 4.201 3.237 28 HA PRO 5 HA PRO 5 -6.709 1.726 1.298 29 HB2 PRO 5 HB2 PRO 5 -4.973 2.236 3.382 30 HB3 PRO 5 HB1 PRO 5 -5.283 3.323 2.027 31 HG2 PRO 5 HG2 PRO 5 -6.421 3.359 4.790 32 HG3 PRO 5 HG1 PRO 5 -5.921 4.718 3.771 33 HD2 PRO 5 HD2 PRO 5 -8.490 4.071 4.112 34 HD3 PRO 5 HD1 PRO 5 -7.894 4.688 2.559 35 H ARG 6 H ARG 6 -7.548 1.213 4.683 36 HA ARG 6 HA ARG 6 -5.994 -1.239 4.737 37 HB2 ARG 6 HB2 ARG 6 -7.689 -0.054 6.949 38 HB3 ARG 6 HB1 ARG 6 -6.454 -1.294 7.105 39 HG2 ARG 6 HG2 ARG 6 -5.932 1.537 6.221 40 HG3 ARG 6 HG1 ARG 6 -5.676 0.932 7.852 41 HD2 ARG 6 HD2 ARG 6 -3.935 -0.506 7.136 42 HD3 ARG 6 HD1 ARG 6 -4.327 -0.274 5.429 43 HE ARG 6 HE ARG 6 -3.732 2.192 6.582 44 HH11 ARG 6 HH11 ARG 6 -1.935 -0.786 5.862 45 HH12 ARG 6 HH12 ARG 6 -0.499 0.026 5.422 46 HH21 ARG 6 HH21 ARG 6 -1.814 3.268 5.974 47 HH22 ARG 6 HH22 ARG 6 -0.417 2.454 5.464 48 H ALA 7 H ALA 7 -9.220 -0.211 4.323 49 HA ALA 7 HA ALA 7 -10.506 -2.685 4.836 50 HB1 ALA 7 HB1 ALA 7 -11.316 -0.476 2.943 51 HB2 ALA 7 HB2 ALA 7 -11.762 -0.571 4.648 52 HB3 ALA 7 HB3 ALA 7 -12.362 -1.777 3.508 53 H GLU 8 H GLU 8 -9.512 -1.091 1.844 54 HA GLU 8 HA GLU 8 -9.915 -3.286 0.142 55 HB2 GLU 8 HB2 GLU 8 -8.003 -0.969 -0.192 56 HB3 GLU 8 HB1 GLU 8 -8.497 -2.074 -1.464 57 HG2 GLU 8 HG2 GLU 8 -10.254 -0.135 0.017 58 HG3 GLU 8 HG1 GLU 8 -9.701 0.002 -1.649 59 H TYR 9 H TYR 9 -7.258 -2.342 2.156 60 HA TYR 9 HA TYR 9 -5.142 -3.838 1.193 61 HB2 TYR 9 HB2 TYR 9 -5.015 -2.224 3.054 62 HB3 TYR 9 HB1 TYR 9 -5.867 -3.371 4.080 63 HD1 TYR 9 HD1 TYR 9 -2.770 -2.493 2.526 64 HD2 TYR 9 HD2 TYR 9 -4.721 -5.426 4.842 65 HE1 TYR 9 HE1 TYR 9 -0.635 -3.375 3.108 66 HE2 TYR 9 HE2 TYR 9 -2.580 -6.388 5.476 67 HH TYR 9 HH TYR 9 0.287 -4.745 5.025 68 H GLU 10 H GLU 10 -7.516 -4.798 3.674 69 HA GLU 10 HA GLU 10 -6.496 -7.421 3.727 70 HB2 GLU 10 HB2 GLU 10 -9.126 -6.398 4.760 71 HB3 GLU 10 HB1 GLU 10 -8.496 -8.025 5.027 72 HG2 GLU 10 HG2 GLU 10 -6.504 -6.985 6.093 73 HG3 GLU 10 HG1 GLU 10 -7.339 -5.436 5.996 74 H VAL 11 H VAL 11 -9.026 -5.934 1.852 75 HA VAL 11 HA VAL 11 -10.150 -8.279 0.768 76 HB VAL 11 HB VAL 11 -9.821 -5.572 -0.587 77 HG11 VAL 11 HG11 VAL 11 -11.730 -7.823 -1.226 78 HG12 VAL 11 HG12 VAL 11 -10.350 -7.328 -2.204 79 HG13 VAL 11 3HG1 VAL 11 -11.717 -6.234 -1.991 80 HG21 VAL 11 HG21 VAL 11 -11.022 -5.413 1.529 81 HG22 VAL 11 HG22 VAL 11 -12.137 -6.675 0.999 82 HG23 VAL 11 HG23 VAL 11 -12.095 -5.122 0.162 83 H CYS 12 H CYS 12 -7.348 -6.403 -0.113 84 HA CYS 12 HA CYS 12 -6.516 -7.653 -2.465 85 HB2 CYS 12 HB2 CYS 12 -5.539 -5.562 -1.648 86 HB3 CYS 12 HB1 CYS 12 -4.955 -6.364 -0.207 87 H ARG 13 H ARG 13 -6.040 -8.501 0.905 88 HA ARG 13 HA ARG 13 -4.291 -10.729 0.402 89 HB2 ARG 13 HB2 ARG 13 -5.849 -10.010 2.895 90 HB3 ARG 13 HB1 ARG 13 -4.523 -11.160 2.803 91 HG2 ARG 13 HG2 ARG 13 -2.980 -9.376 2.241 92 HG3 ARG 13 HG1 ARG 13 -4.301 -8.211 2.237 93 HD2 ARG 13 HD2 ARG 13 -3.081 -8.053 4.310 94 HD3 ARG 13 HD1 ARG 13 -4.691 -8.693 4.626 95 HE ARG 13 HE ARG 13 -3.317 -10.938 4.427 96 HH11 ARG 13 HH11 ARG 13 -2.595 -7.988 6.292 97 HH12 ARG 13 HH12 ARG 13 -1.564 -8.791 7.378 98 HH21 ARG 13 HH21 ARG 13 -1.960 -11.990 5.949 99 HH22 ARG 13 HH22 ARG 13 -1.220 -11.110 7.208 100 H LEU 14 H LEU 14 -7.690 -10.265 1.247 101 HA LEU 14 HA LEU 14 -8.496 -12.926 1.475 102 HB2 LEU 14 HB2 LEU 14 -10.109 -10.570 0.483 103 HB3 LEU 14 HB1 LEU 14 -10.770 -12.107 0.988 104 HG LEU 14 HG LEU 14 -9.341 -10.139 2.771 105 HD11 LEU 14 HD11 LEU 14 -11.532 -9.348 2.091 106 HD12 LEU 14 HD12 LEU 14 -11.537 -9.814 3.791 107 HD13 LEU 14 HD13 LEU 14 -12.253 -10.879 2.583 108 HD21 LEU 14 HD21 LEU 14 -8.971 -12.420 3.530 109 HD22 LEU 14 HD22 LEU 14 -10.696 -12.756 3.414 110 HD23 LEU 14 HD23 LEU 14 -10.104 -11.601 4.605 111 H ARG 15 H ARG 15 -8.235 -10.871 -1.375 112 HA ARG 15 HA ARG 15 -9.387 -12.693 -3.180 113 HB2 ARG 15 HB2 ARG 15 -7.426 -10.447 -3.653 114 HB3 ARG 15 HB1 ARG 15 -8.120 -11.400 -4.958 115 HG2 ARG 15 HG2 ARG 15 -10.356 -10.697 -4.292 116 HG3 ARG 15 HG1 ARG 15 -9.671 -9.751 -2.974 117 HD2 ARG 15 HD2 ARG 15 -8.515 -8.341 -4.578 118 HD3 ARG 15 HD1 ARG 15 -9.128 -9.325 -5.910 119 HE ARG 15 HE ARG 15 -11.355 -8.561 -4.580 120 HH11 ARG 15 HH11 ARG 15 -8.715 -6.782 -6.155 121 HH12 ARG 15 HH12 ARG 15 -9.640 -5.383 -6.407 122 HH21 ARG 15 HH21 ARG 15 -12.610 -6.622 -4.968 123 HH22 ARG 15 HH22 ARG 15 -11.900 -5.289 -5.743 124 H CYS 16 H CYS 16 -6.146 -12.484 -1.889 125 HA CYS 16 HA CYS 16 -5.069 -14.377 -3.720 126 HB2 CYS 16 HB2 CYS 16 -4.099 -13.445 -1.029 127 HB3 CYS 16 HB1 CYS 16 -3.193 -14.507 -2.103 128 H GLN 17 H GLN 17 -6.792 -14.545 -0.721 129 HA GLN 17 HA GLN 17 -6.222 -17.279 -0.189 130 HB2 GLN 17 HB2 GLN 17 -8.607 -15.618 0.626 131 HB3 GLN 17 HB1 GLN 17 -8.171 -17.180 1.309 132 HG2 GLN 17 HG2 GLN 17 -6.065 -16.214 2.106 133 HG3 GLN 17 HG1 GLN 17 -6.566 -14.650 1.470 134 HE21 GLN 17 1HE2 GLN 17 -5.951 -15.534 4.163 135 HE22 GLN 17 2HE2 GLN 17 -7.341 -15.151 5.113 136 H VAL 18 H VAL 18 -8.693 -15.546 -1.935 137 HA VAL 18 HA VAL 18 -10.227 -17.779 -2.743 138 HB VAL 18 HB VAL 18 -9.877 -15.092 -4.126 139 HG11 VAL 18 HG11 VAL 18 -12.017 -15.553 -5.214 140 HG12 VAL 18 HG12 VAL 18 -12.064 -17.142 -4.450 141 HG13 VAL 18 3HG1 VAL 18 -10.818 -16.774 -5.642 142 HG21 VAL 18 HG21 VAL 18 -11.968 -16.044 -2.180 143 HG22 VAL 18 HG22 VAL 18 -11.976 -14.492 -3.016 144 HG23 VAL 18 HG23 VAL 18 -10.698 -14.864 -1.857 145 H ALA 19 H ALA 19 -7.375 -16.227 -4.036 146 HA ALA 19 HA ALA 19 -7.125 -17.645 -6.437 147 HB1 ALA 19 HB1 ALA 19 -5.740 -15.680 -5.884 148 HB2 ALA 19 HB2 ALA 19 -4.756 -17.063 -6.359 149 HB3 ALA 19 HB3 ALA 19 -4.906 -16.631 -4.655 150 H GLU 20 H GLU 20 -5.825 -18.371 -3.188 151 HA GLU 20 HA GLU 20 -6.446 -21.069 -3.320 152 HB2 GLU 20 HB2 GLU 20 -4.207 -22.063 -3.397 153 HB3 GLU 20 HB1 GLU 20 -4.570 -21.181 -4.876 154 HG2 GLU 20 HG2 GLU 20 -3.206 -19.305 -4.071 155 HG3 GLU 20 HG1 GLU 20 -2.801 -20.240 -2.631 156 H ARG 21 H ARG 21 -6.272 -21.958 -1.251 157 HA ARG 21 HA ARG 21 -5.532 -19.985 0.734 158 HB2 ARG 21 HB2 ARG 21 -6.881 -22.674 1.179 159 HB3 ARG 21 HB1 ARG 21 -6.397 -21.612 2.486 160 HG2 ARG 21 HG2 ARG 21 -8.722 -21.267 2.163 161 HG3 ARG 21 HG1 ARG 21 -7.921 -19.858 1.469 162 HD2 ARG 21 HD2 ARG 21 -8.065 -20.990 -0.749 163 HD3 ARG 21 HD1 ARG 21 -9.063 -22.228 0.010 164 HE ARG 21 HE ARG 21 -10.207 -19.765 0.567 165 HH11 ARG 21 HH11 ARG 21 -9.535 -21.785 -2.248 166 HH12 ARG 21 HH12 ARG 21 -10.761 -21.118 -3.217 167 HH21 ARG 21 HH21 ARG 21 -11.847 -18.805 -0.769 168 HH22 ARG 21 HH22 ARG 21 -12.125 -19.399 -2.359 169 H GLY 22 H GLY 22 -3.379 -20.079 0.000 170 HA2 GLY 22 HA2 GLY 22 -1.875 -22.166 1.417 171 HA3 GLY 22 HA1 GLY 22 -1.344 -21.444 -0.101 172 H VAL 23 H VAL 23 -0.282 -21.503 2.726 173 HA VAL 23 HA VAL 23 -0.503 -18.903 3.794 174 HB VAL 23 HB VAL 23 1.616 -21.000 4.341 175 HG11 VAL 23 HG11 VAL 23 2.327 -18.774 5.060 176 HG12 VAL 23 HG12 VAL 23 1.988 -19.820 6.436 177 HG13 VAL 23 3HG1 VAL 23 0.823 -18.583 5.961 178 HG21 VAL 23 HG21 VAL 23 -0.630 -21.800 4.810 179 HG22 VAL 23 HG22 VAL 23 -0.948 -20.368 5.793 180 HG23 VAL 23 HG23 VAL 23 0.272 -21.536 6.300 181 H GLU 24 H GLU 24 2.001 -20.409 1.778 182 HA GLU 24 HA GLU 24 3.901 -18.335 1.916 183 HB2 GLU 24 HB2 GLU 24 3.415 -20.169 -0.432 184 HB3 GLU 24 HB1 GLU 24 4.872 -19.269 -0.074 185 HG2 GLU 24 HG2 GLU 24 5.284 -20.587 1.876 186 HG3 GLU 24 HG1 GLU 24 3.750 -21.433 1.655 187 H GLN 25 H GLN 25 1.334 -18.968 -0.391 188 HA GLN 25 HA GLN 25 1.797 -16.812 -2.120 189 HB2 GLN 25 HB2 GLN 25 -0.703 -18.356 -1.495 190 HB3 GLN 25 HB1 GLN 25 -0.636 -17.117 -2.740 191 HG2 GLN 25 HG2 GLN 25 1.138 -19.541 -2.664 192 HG3 GLN 25 HG1 GLN 25 -0.356 -19.422 -3.596 193 HE21 GLN 25 1HE2 GLN 25 2.940 -18.339 -3.308 194 HE22 GLN 25 2HE2 GLN 25 3.023 -17.630 -4.878 195 H GLN 26 H GLN 26 -0.169 -17.041 0.770 196 HA GLN 26 HA GLN 26 -1.141 -14.387 0.524 197 HB2 GLN 26 HB2 GLN 26 -1.148 -16.309 2.844 198 HB3 GLN 26 HB1 GLN 26 -1.961 -14.744 2.854 199 HG2 GLN 26 HG2 GLN 26 -3.378 -15.399 1.031 200 HG3 GLN 26 HG1 GLN 26 -2.497 -16.910 0.842 201 HE21 GLN 26 1HE2 GLN 26 -4.344 -18.102 1.101 202 HE22 GLN 26 2HE2 GLN 26 -5.103 -18.295 2.647 203 H ARG 27 H ARG 27 1.609 -15.854 2.143 204 HA ARG 27 HA ARG 27 2.488 -13.567 3.532 205 HB2 ARG 27 HB2 ARG 27 4.085 -15.837 2.350 206 HB3 ARG 27 HB1 ARG 27 4.785 -14.575 3.343 207 HG2 ARG 27 HG2 ARG 27 3.423 -15.285 5.227 208 HG3 ARG 27 HG1 ARG 27 2.674 -16.534 4.220 209 HD2 ARG 27 HD2 ARG 27 4.854 -17.551 3.851 210 HD3 ARG 27 HD1 ARG 27 5.617 -16.314 4.847 211 HE ARG 27 HE ARG 27 3.743 -17.432 6.455 212 HH11 ARG 27 HH11 ARG 27 6.423 -18.744 4.550 213 HH12 ARG 27 HH12 ARG 27 6.776 -20.001 5.635 214 HH21 ARG 27 HH21 ARG 27 4.193 -19.222 7.943 215 HH22 ARG 27 HH22 ARG 27 5.475 -20.282 7.607 216 H LYS 28 H LYS 28 2.770 -14.531 0.203 217 HA LYS 28 HA LYS 28 4.598 -12.477 -0.569 218 HB2 LYS 28 HB2 LYS 28 2.508 -13.852 -2.285 219 HB3 LYS 28 HB1 LYS 28 3.902 -12.961 -2.866 220 HG2 LYS 28 HG2 LYS 28 3.972 -15.546 -1.324 221 HG3 LYS 28 HG1 LYS 28 4.220 -15.367 -3.059 222 HD2 LYS 28 HD2 LYS 28 6.205 -14.028 -2.651 223 HD3 LYS 28 HD1 LYS 28 5.943 -14.138 -0.908 224 HE2 LYS 28 HE2 LYS 28 6.218 -16.549 -1.005 225 HE3 LYS 28 HE1 LYS 28 6.427 -16.474 -2.750 226 HZ1 LYS 28 HZ1 LYS 28 8.540 -16.644 -1.673 227 HZ2 LYS 28 HZ2 LYS 28 8.234 -15.307 -0.708 228 HZ3 LYS 28 HZ3 LYS 28 8.424 -15.116 -2.371 229 H CYS 29 H CYS 29 1.114 -12.878 -0.716 230 HA CYS 29 HA CYS 29 0.513 -10.420 -1.837 231 HB2 CYS 29 HB2 CYS 29 -1.150 -12.284 -0.207 232 HB3 CYS 29 HB1 CYS 29 -1.800 -10.826 -0.945 233 H GLU 30 H GLU 30 0.654 -11.258 1.641 234 HA GLU 30 HA GLU 30 -0.343 -8.831 2.569 235 HB2 GLU 30 HB2 GLU 30 0.908 -9.275 4.668 236 HB3 GLU 30 HB1 GLU 30 0.016 -10.679 4.107 237 HG2 GLU 30 HG2 GLU 30 2.040 -11.648 3.227 238 HG3 GLU 30 HG1 GLU 30 2.949 -10.215 3.678 239 H GLN 31 H GLN 31 2.850 -9.679 1.453 240 HA GLN 31 HA GLN 31 4.014 -7.176 2.165 241 HB2 GLN 31 HB2 GLN 31 5.349 -9.231 1.965 242 HB3 GLN 31 HB1 GLN 31 4.978 -9.293 0.247 243 HG2 GLN 31 HG2 GLN 31 6.087 -7.125 -0.045 244 HG3 GLN 31 HG1 GLN 31 6.510 -7.143 1.664 245 HE21 GLN 31 1HE2 GLN 31 8.116 -7.092 -0.713 246 HE22 GLN 31 2HE2 GLN 31 9.209 -8.434 -0.574 247 H VAL 32 H VAL 32 2.802 -8.658 -0.825 248 HA VAL 32 HA VAL 32 3.360 -6.584 -2.608 249 HB VAL 32 HB VAL 32 1.018 -8.528 -2.658 250 HG11 VAL 32 HG11 VAL 32 0.779 -8.006 -5.038 251 HG12 VAL 32 HG12 VAL 32 2.040 -6.786 -4.909 252 HG13 VAL 32 3HG1 VAL 32 0.513 -6.565 -4.055 253 HG21 VAL 32 HG21 VAL 32 3.204 -9.599 -2.771 254 HG22 VAL 32 HG22 VAL 32 3.657 -8.556 -4.120 255 HG23 VAL 32 HG23 VAL 32 2.358 -9.732 -4.311 256 H CYS 33 H CYS 33 0.441 -7.105 -0.678 257 HA CYS 33 HA CYS 33 -0.869 -4.766 -1.528 258 HB2 CYS 33 HB2 CYS 33 -1.226 -6.140 1.153 259 HB3 CYS 33 HB1 CYS 33 -2.398 -5.139 0.312 260 H GLU 34 H GLU 34 1.375 -5.430 1.164 261 HA GLU 34 HA GLU 34 1.092 -2.927 2.450 262 HB2 GLU 34 HB2 GLU 34 1.978 -4.954 3.541 263 HB3 GLU 34 HB1 GLU 34 3.404 -4.858 2.523 264 HG2 GLU 34 HG2 GLU 34 4.062 -2.796 3.557 265 HG3 GLU 34 HG1 GLU 34 2.562 -2.746 4.484 266 H GLU 35 H GLU 35 3.575 -4.103 0.179 267 HA GLU 35 HA GLU 35 4.991 -1.676 0.116 268 HB2 GLU 35 HB2 GLU 35 4.817 -3.881 -1.938 269 HB3 GLU 35 HB1 GLU 35 5.885 -2.498 -2.099 270 HG2 GLU 35 HG2 GLU 35 6.962 -3.160 0.042 271 HG3 GLU 35 HG1 GLU 35 5.964 -4.613 0.040 272 H ARG 36 H ARG 36 2.175 -2.754 -1.600 273 HA ARG 36 HA ARG 36 2.218 -0.591 -3.446 274 HB2 ARG 36 HB2 ARG 36 1.085 -2.801 -3.824 275 HB3 ARG 36 HB1 ARG 36 -0.148 -2.291 -2.682 276 HG2 ARG 36 HG2 ARG 36 -0.824 -0.501 -4.099 277 HG3 ARG 36 HG1 ARG 36 0.536 -0.781 -5.189 278 HD2 ARG 36 HD2 ARG 36 -1.376 -1.764 -6.198 279 HD3 ARG 36 HD1 ARG 36 -0.368 -3.064 -5.577 280 HE ARG 36 HE ARG 36 -2.584 -2.076 -3.982 281 HH11 ARG 36 HH11 ARG 36 -1.102 -4.744 -5.817 282 HH12 ARG 36 HH12 ARG 36 -2.309 -5.873 -5.415 283 HH21 ARG 36 HH21 ARG 36 -4.306 -3.641 -3.529 284 HH22 ARG 36 HH22 ARG 36 -4.167 -5.232 -4.125 285 H LEU 37 H LEU 37 0.580 -1.202 -0.346 286 HA LEU 37 HA LEU 37 -0.739 1.284 -0.401 287 HB2 LEU 37 HB2 LEU 37 -0.306 -0.726 1.704 288 HB3 LEU 37 HB1 LEU 37 -0.626 0.911 2.238 289 HG LEU 37 HG LEU 37 -2.620 0.830 0.690 290 HD11 LEU 37 HD11 LEU 37 -3.649 -1.389 0.382 291 HD12 LEU 37 HD12 LEU 37 -2.053 -2.088 0.739 292 HD13 LEU 37 HD13 LEU 37 -2.261 -1.014 -0.632 293 HD21 LEU 37 HD21 LEU 37 -3.992 -0.271 2.442 294 HD22 LEU 37 HD22 LEU 37 -2.870 0.988 2.958 295 HD23 LEU 37 HD23 LEU 37 -2.461 -0.698 3.247 296 H ARG 38 H ARG 38 2.338 0.309 0.830 297 HA ARG 38 HA ARG 38 3.334 2.570 2.043 298 HB2 ARG 38 HB2 ARG 38 4.564 0.516 1.740 299 HB3 ARG 38 HB1 ARG 38 4.548 0.722 0.004 300 HG2 ARG 38 HG2 ARG 38 5.944 2.779 0.359 301 HG3 ARG 38 HG1 ARG 38 6.120 2.255 2.041 302 HD2 ARG 38 HD2 ARG 38 7.985 1.420 0.715 303 HD3 ARG 38 HD1 ARG 38 6.949 0.102 1.277 304 HE ARG 38 HE ARG 38 6.005 0.817 -1.217 305 HH11 ARG 38 HH11 ARG 38 8.982 -0.609 0.066 306 HH12 ARG 38 HH12 ARG 38 9.349 -1.438 -1.381 307 HH21 ARG 38 HH21 ARG 38 6.559 -0.309 -3.234 308 HH22 ARG 38 HH22 ARG 38 7.983 -1.239 -3.240 309 H GLU 39 H GLU 39 3.216 1.806 -1.401 310 HA GLU 39 HA GLU 39 4.144 4.321 -2.331 311 HB2 GLU 39 HB2 GLU 39 2.842 1.986 -3.701 312 HB3 GLU 39 HB1 GLU 39 3.425 3.411 -4.551 313 HG2 GLU 39 HG2 GLU 39 5.673 2.979 -3.885 314 HG3 GLU 39 HG1 GLU 39 5.156 1.696 -2.796 315 H ARG 40 H ARG 40 1.057 3.214 -1.345 316 HA ARG 40 HA ARG 40 -0.393 5.152 -2.938 317 HB2 ARG 40 HB2 ARG 40 -1.276 2.870 -2.552 318 HB3 ARG 40 HB1 ARG 40 -1.337 3.211 -0.833 319 HG2 ARG 40 HG2 ARG 40 -3.037 4.882 -1.182 320 HG3 ARG 40 HG1 ARG 40 -2.927 4.668 -2.931 321 HD2 ARG 40 HD2 ARG 40 -3.612 2.321 -2.677 322 HD3 ARG 40 HD1 ARG 40 -3.757 2.560 -0.937 323 HE ARG 40 HE ARG 40 -5.384 4.439 -1.822 324 HH11 ARG 40 HH11 ARG 40 -5.174 1.038 -2.873 325 HH12 ARG 40 HH12 ARG 40 -6.816 0.971 -3.311 326 HH21 ARG 40 HH21 ARG 40 -7.525 4.315 -2.451 327 HH22 ARG 40 HH22 ARG 40 -8.202 2.878 -3.104 328 H GLU 41 H GLU 41 0.408 4.556 0.479 329 HA GLU 41 HA GLU 41 -0.988 6.906 1.326 330 HB2 GLU 41 HB2 GLU 41 -0.255 6.363 3.587 331 HB3 GLU 41 HB1 GLU 41 -0.942 4.959 2.799 332 HG2 GLU 41 HG2 GLU 41 1.215 3.981 2.493 333 HG3 GLU 41 HG1 GLU 41 2.018 5.463 3.003 334 H GLN 42 H GLN 42 2.420 5.996 0.938 335 HA GLN 42 HA GLN 42 3.276 8.608 1.859 336 HB2 GLN 42 HB2 GLN 42 4.456 6.455 2.415 337 HB3 GLN 42 HB1 GLN 42 4.890 6.327 0.720 338 HG2 GLN 42 HG2 GLN 42 6.167 8.392 0.892 339 HG3 GLN 42 HG1 GLN 42 5.710 8.532 2.586 340 HE21 GLN 42 1HE2 GLN 42 6.505 5.486 1.032 341 HE22 GLN 42 2HE2 GLN 42 7.968 5.228 1.902 342 H GLY 43 H GLY 43 2.580 6.921 -1.005 343 HA2 GLY 43 HA2 GLY 43 3.822 8.923 -2.740 344 HA3 GLY 43 HA1 GLY 43 3.046 7.426 -3.266 345 H ARG 44 H ARG 44 2.315 10.289 -1.508 346 HA ARG 44 HA ARG 44 -0.445 10.361 -1.523 347 HB2 ARG 44 HB2 ARG 44 1.449 12.706 -1.613 348 HB3 ARG 44 HB1 ARG 44 -0.204 12.730 -1.018 349 HG2 ARG 44 HG2 ARG 44 0.348 11.350 0.839 350 HG3 ARG 44 HG1 ARG 44 1.939 10.991 0.180 351 HD2 ARG 44 HD2 ARG 44 1.000 13.714 1.087 352 HD3 ARG 44 HD1 ARG 44 2.054 12.635 2.004 353 HE ARG 44 HE ARG 44 2.926 13.399 -0.666 354 HH11 ARG 44 HH11 ARG 44 3.351 13.948 2.832 355 HH12 ARG 44 HH12 ARG 44 4.864 14.703 2.598 356 HH21 ARG 44 HH21 ARG 44 4.946 14.424 -0.886 357 HH22 ARG 44 HH22 ARG 44 5.783 14.990 0.496 358 H GLY 45 H GLY 45 -1.634 10.110 -3.351 359 HA2 GLY 45 HA2 GLY 45 -1.328 12.116 -5.462 360 HA3 GLY 45 HA1 GLY 45 -1.420 10.409 -5.888 361 H GLU 46 H GLU 46 -3.357 10.789 -7.057 362 HA GLU 46 HA GLU 46 -5.645 11.943 -5.780 363 HB2 GLU 46 HB2 GLU 46 -5.495 10.377 -8.368 364 HB3 GLU 46 HB1 GLU 46 -6.921 11.198 -7.781 365 HG2 GLU 46 HG2 GLU 46 -6.002 12.538 -9.483 366 HG3 GLU 46 HG1 GLU 46 -5.618 13.344 -7.968 367 H ASP 47 H ASP 47 -6.054 10.709 -3.981 368 HA ASP 47 HA ASP 47 -7.073 8.012 -4.600 369 HB2 ASP 47 HB2 ASP 47 -5.266 7.954 -2.936 370 HB3 ASP 47 HB1 ASP 47 -6.172 9.066 -1.910 371 H VAL 48 H VAL 48 -7.683 10.748 -2.463 372 HA VAL 48 HA VAL 48 -10.540 10.330 -2.916 373 HB VAL 48 HB VAL 48 -9.844 9.463 -0.683 374 HG11 VAL 48 HG11 VAL 48 -9.184 10.960 1.127 375 HG12 VAL 48 HG12 VAL 48 -9.055 12.278 -0.035 376 HG13 VAL 48 3HG1 VAL 48 -7.990 10.878 -0.171 377 HG21 VAL 48 HG21 VAL 48 -12.130 10.215 -0.931 378 HG22 VAL 48 HG22 VAL 48 -11.661 11.869 -0.550 379 HG23 VAL 48 HG23 VAL 48 -11.555 10.618 0.687 380 H ASP 49 H ASP 49 -8.696 11.943 -4.255 381 HA ASP 49 HA ASP 49 -8.866 14.642 -3.302 382 HB2 ASP 49 HB2 ASP 49 -6.868 13.891 -4.511 383 HB3 ASP 49 HB1 ASP 49 -7.848 13.574 -5.939 Start of MODEL 12 1 H PCA 1 H PGL 1 -13.270 5.637 6.103 2 HA PCA 1 HA PGL 1 -11.616 4.076 7.215 3 HB2 PCA 1 HB1 PGL 1 -12.432 3.154 9.127 4 HB3 PCA 1 HB2 PGL 1 -13.582 2.193 8.155 5 HG2 PCA 1 HG1 PGL 1 -14.103 4.578 9.761 6 HG3 PCA 1 HG2 PGL 1 -15.268 3.519 8.892 7 H ARG 2 H ARG 2 -14.503 3.683 5.425 8 HA ARG 2 HA ARG 2 -13.743 1.106 4.381 9 HB2 ARG 2 HB2 ARG 2 -15.750 1.268 2.952 10 HB3 ARG 2 HB1 ARG 2 -16.098 1.501 4.655 11 HG2 ARG 2 HG2 ARG 2 -16.314 3.875 4.334 12 HG3 ARG 2 HG1 ARG 2 -15.812 3.724 2.648 13 HD2 ARG 2 HD2 ARG 2 -18.252 2.451 3.867 14 HD3 ARG 2 HD1 ARG 2 -18.264 3.920 2.890 15 HE ARG 2 HE ARG 2 -17.214 2.422 1.130 16 HH11 ARG 2 HH11 ARG 2 -19.607 1.261 3.486 17 HH12 ARG 2 HH12 ARG 2 -20.235 0.045 2.477 18 HH21 ARG 2 HH21 ARG 2 -18.093 0.720 -0.274 19 HH22 ARG 2 HH22 ARG 2 -19.330 -0.283 0.298 20 H GLY 3 H GLY 3 -13.054 4.296 3.627 21 HA2 GLY 3 HA2 GLY 3 -12.170 3.540 0.926 22 HA3 GLY 3 HA1 GLY 3 -12.483 5.190 1.460 23 H SER 4 H SER 4 -10.934 3.037 3.605 24 HA SER 4 HA SER 4 -8.574 4.677 3.576 25 HB2 SER 4 HB2 SER 4 -9.597 4.029 5.727 26 HB3 SER 4 HB1 SER 4 -9.369 2.329 5.331 27 HG SER 4 HG SER 4 -7.691 3.994 6.517 28 HA PRO 5 HA PRO 5 -6.147 2.035 0.908 29 HB2 PRO 5 HB2 PRO 5 -3.983 2.518 2.874 30 HB3 PRO 5 HB1 PRO 5 -3.998 2.796 1.133 31 HG2 PRO 5 HG2 PRO 5 -4.149 4.804 2.869 32 HG3 PRO 5 HG1 PRO 5 -5.044 4.838 1.335 33 HD2 PRO 5 HD2 PRO 5 -6.012 4.358 4.103 34 HD3 PRO 5 HD1 PRO 5 -6.818 5.142 2.729 35 H ARG 6 H ARG 6 -6.168 1.639 4.356 36 HA ARG 6 HA ARG 6 -4.855 -0.877 4.453 37 HB2 ARG 6 HB2 ARG 6 -5.607 -1.055 6.752 38 HB3 ARG 6 HB1 ARG 6 -5.051 0.576 6.426 39 HG2 ARG 6 HG2 ARG 6 -7.408 1.273 6.157 40 HG3 ARG 6 HG1 ARG 6 -7.902 -0.350 6.644 41 HD2 ARG 6 HD2 ARG 6 -7.986 1.086 8.565 42 HD3 ARG 6 HD1 ARG 6 -6.642 -0.037 8.752 43 HE ARG 6 HE ARG 6 -5.762 2.357 7.544 44 HH11 ARG 6 HH11 ARG 6 -6.711 1.040 10.680 45 HH12 ARG 6 HH12 ARG 6 -5.809 2.171 11.581 46 HH21 ARG 6 HH21 ARG 6 -4.543 3.914 8.767 47 HH22 ARG 6 HH22 ARG 6 -4.574 3.879 10.470 48 H ALA 7 H ALA 7 -8.042 -0.008 3.533 49 HA ALA 7 HA ALA 7 -9.200 -2.581 3.982 50 HB1 ALA 7 HB1 ALA 7 -10.621 -0.575 3.825 51 HB2 ALA 7 HB2 ALA 7 -11.049 -1.750 2.581 52 HB3 ALA 7 HB3 ALA 7 -10.090 -0.330 2.161 53 H GLU 8 H GLU 8 -7.731 -0.833 1.268 54 HA GLU 8 HA GLU 8 -8.020 -2.749 -0.754 55 HB2 GLU 8 HB2 GLU 8 -5.672 -0.913 -0.280 56 HB3 GLU 8 HB1 GLU 8 -6.017 -1.757 -1.771 57 HG2 GLU 8 HG2 GLU 8 -8.035 -0.425 -2.047 58 HG3 GLU 8 HG1 GLU 8 -7.673 0.420 -0.535 59 H TYR 9 H TYR 9 -5.665 -2.277 1.739 60 HA TYR 9 HA TYR 9 -3.743 -4.158 1.052 61 HB2 TYR 9 HB2 TYR 9 -3.470 -2.431 2.786 62 HB3 TYR 9 HB1 TYR 9 -4.608 -3.296 3.808 63 HD1 TYR 9 HD1 TYR 9 -3.826 -4.860 5.314 64 HD2 TYR 9 HD2 TYR 9 -1.392 -3.755 2.026 65 HE1 TYR 9 HE1 TYR 9 -2.013 -6.181 6.244 66 HE2 TYR 9 HE2 TYR 9 0.452 -5.060 2.927 67 HH TYR 9 HH TYR 9 1.220 -5.892 5.024 68 H GLU 10 H GLU 10 -6.390 -4.521 3.392 69 HA GLU 10 HA GLU 10 -5.901 -7.260 3.778 70 HB2 GLU 10 HB2 GLU 10 -8.191 -5.495 4.510 71 HB3 GLU 10 HB1 GLU 10 -8.153 -7.220 4.901 72 HG2 GLU 10 HG2 GLU 10 -6.115 -5.190 5.776 73 HG3 GLU 10 HG1 GLU 10 -7.453 -5.784 6.760 74 H VAL 11 H VAL 11 -8.234 -5.576 1.683 75 HA VAL 11 HA VAL 11 -9.631 -7.911 0.929 76 HB VAL 11 HB VAL 11 -9.247 -5.328 -0.651 77 HG11 VAL 11 HG11 VAL 11 -11.184 -6.022 -1.992 78 HG12 VAL 11 HG12 VAL 11 -11.235 -7.559 -1.131 79 HG13 VAL 11 3HG1 VAL 11 -9.857 -7.174 -2.161 80 HG21 VAL 11 HG21 VAL 11 -11.516 -4.812 0.115 81 HG22 VAL 11 HG22 VAL 11 -10.411 -5.038 1.471 82 HG23 VAL 11 HG23 VAL 11 -11.547 -6.316 1.035 83 H CYS 12 H CYS 12 -6.738 -6.433 -0.302 84 HA CYS 12 HA CYS 12 -6.296 -8.023 -2.558 85 HB2 CYS 12 HB2 CYS 12 -5.112 -5.915 -2.058 86 HB3 CYS 12 HB1 CYS 12 -4.333 -6.680 -0.691 87 H ARG 13 H ARG 13 -5.727 -8.593 0.833 88 HA ARG 13 HA ARG 13 -4.132 -10.970 0.446 89 HB2 ARG 13 HB2 ARG 13 -5.477 -9.901 2.930 90 HB3 ARG 13 HB1 ARG 13 -4.230 -11.137 2.886 91 HG2 ARG 13 HG2 ARG 13 -2.627 -9.510 2.054 92 HG3 ARG 13 HG1 ARG 13 -3.884 -8.276 2.013 93 HD2 ARG 13 HD2 ARG 13 -2.611 -7.927 3.990 94 HD3 ARG 13 HD1 ARG 13 -4.160 -8.605 4.478 95 HE ARG 13 HE ARG 13 -2.205 -10.609 4.088 96 HH11 ARG 13 HH11 ARG 13 -3.497 -8.303 6.483 97 HH12 ARG 13 HH12 ARG 13 -2.640 -9.006 7.785 98 HH21 ARG 13 HH21 ARG 13 -1.025 -11.507 5.881 99 HH22 ARG 13 HH22 ARG 13 -1.243 -10.867 7.455 100 H LEU 14 H LEU 14 -7.437 -10.123 1.368 101 HA LEU 14 HA LEU 14 -8.446 -12.652 1.939 102 HB2 LEU 14 HB2 LEU 14 -9.877 -10.303 0.704 103 HB3 LEU 14 HB1 LEU 14 -10.677 -11.725 1.333 104 HG LEU 14 HG LEU 14 -9.065 -9.747 2.952 105 HD11 LEU 14 HD11 LEU 14 -11.217 -9.137 3.930 106 HD12 LEU 14 HD12 LEU 14 -12.034 -10.243 2.826 107 HD13 LEU 14 HD13 LEU 14 -11.189 -8.830 2.194 108 HD21 LEU 14 HD21 LEU 14 -9.949 -10.979 4.898 109 HD22 LEU 14 HD22 LEU 14 -8.890 -11.971 3.905 110 HD23 LEU 14 HD23 LEU 14 -10.640 -12.179 3.805 111 H ARG 15 H ARG 15 -8.183 -11.013 -1.170 112 HA ARG 15 HA ARG 15 -9.537 -12.849 -2.783 113 HB2 ARG 15 HB2 ARG 15 -7.045 -11.288 -3.492 114 HB3 ARG 15 HB1 ARG 15 -8.102 -12.075 -4.652 115 HG2 ARG 15 HG2 ARG 15 -8.856 -9.791 -2.838 116 HG3 ARG 15 HG1 ARG 15 -8.474 -9.669 -4.554 117 HD2 ARG 15 HD2 ARG 15 -10.397 -11.081 -5.084 118 HD3 ARG 15 HD1 ARG 15 -10.767 -11.233 -3.366 119 HE ARG 15 HE ARG 15 -10.610 -8.536 -4.035 120 HH11 ARG 15 HH11 ARG 15 -12.700 -11.284 -4.758 121 HH12 ARG 15 HH12 ARG 15 -14.134 -10.363 -4.860 122 HH21 ARG 15 HH21 ARG 15 -12.616 -7.251 -4.185 123 HH22 ARG 15 HH22 ARG 15 -14.083 -8.048 -4.493 124 H CYS 16 H CYS 16 -6.129 -12.820 -1.830 125 HA CYS 16 HA CYS 16 -5.488 -15.191 -3.190 126 HB2 CYS 16 HB2 CYS 16 -4.093 -13.764 -0.938 127 HB3 CYS 16 HB1 CYS 16 -3.420 -15.157 -1.773 128 H GLN 17 H GLN 17 -6.506 -14.573 0.142 129 HA GLN 17 HA GLN 17 -6.039 -17.171 1.109 130 HB2 GLN 17 HB2 GLN 17 -8.025 -15.089 2.006 131 HB3 GLN 17 HB1 GLN 17 -7.736 -16.592 2.872 132 HG2 GLN 17 HG2 GLN 17 -5.413 -15.970 3.210 133 HG3 GLN 17 HG1 GLN 17 -5.670 -14.485 2.301 134 HE21 GLN 17 1HE2 GLN 17 -6.779 -12.824 3.236 135 HE22 GLN 17 2HE2 GLN 17 -7.096 -12.754 4.925 136 H VAL 18 H VAL 18 -8.662 -15.924 -0.772 137 HA VAL 18 HA VAL 18 -10.300 -18.250 -0.310 138 HB VAL 18 HB VAL 18 -10.653 -15.989 -2.293 139 HG11 VAL 18 HG11 VAL 18 -11.847 -17.979 -3.039 140 HG12 VAL 18 HG12 VAL 18 -12.986 -16.751 -2.485 141 HG13 VAL 18 3HG1 VAL 18 -12.610 -18.134 -1.456 142 HG21 VAL 18 HG21 VAL 18 -10.760 -15.208 -0.006 143 HG22 VAL 18 HG22 VAL 18 -11.917 -16.472 0.400 144 HG23 VAL 18 HG23 VAL 18 -12.371 -15.190 -0.726 145 H ALA 19 H ALA 19 -8.409 -16.957 -3.046 146 HA ALA 19 HA ALA 19 -9.038 -19.315 -4.615 147 HB1 ALA 19 HB1 ALA 19 -7.327 -16.965 -5.359 148 HB2 ALA 19 HB2 ALA 19 -9.057 -17.120 -5.678 149 HB3 ALA 19 HB3 ALA 19 -7.914 -18.220 -6.450 150 H GLU 20 H GLU 20 -6.080 -17.824 -3.341 151 HA GLU 20 HA GLU 20 -4.517 -20.149 -4.195 152 HB2 GLU 20 HB2 GLU 20 -3.637 -17.455 -3.120 153 HB3 GLU 20 HB1 GLU 20 -2.576 -18.720 -3.715 154 HG2 GLU 20 HG2 GLU 20 -4.643 -17.332 -5.397 155 HG3 GLU 20 HG1 GLU 20 -2.959 -16.829 -5.288 156 H ARG 21 H ARG 21 -5.209 -21.563 -2.545 157 HA ARG 21 HA ARG 21 -4.990 -20.587 0.156 158 HB2 ARG 21 HB2 ARG 21 -6.051 -23.206 -0.858 159 HB3 ARG 21 HB1 ARG 21 -6.020 -22.727 0.838 160 HG2 ARG 21 HG2 ARG 21 -7.367 -20.753 0.274 161 HG3 ARG 21 HG1 ARG 21 -7.469 -21.328 -1.387 162 HD2 ARG 21 HD2 ARG 21 -9.463 -21.893 -0.136 163 HD3 ARG 21 HD1 ARG 21 -8.588 -23.350 -0.606 164 HE ARG 21 HE ARG 21 -8.190 -23.816 1.548 165 HH11 ARG 21 HH11 ARG 21 -9.086 -20.376 1.458 166 HH12 ARG 21 HH12 ARG 21 -9.620 -20.333 3.070 167 HH21 ARG 21 HH21 ARG 21 -8.937 -23.717 3.795 168 HH22 ARG 21 HH22 ARG 21 -9.551 -22.267 4.428 169 H GLY 22 H GLY 22 -2.698 -20.404 -0.548 170 HA2 GLY 22 HA2 GLY 22 -1.278 -22.610 0.727 171 HA3 GLY 22 HA1 GLY 22 -0.623 -21.756 -0.675 172 H VAL 23 H VAL 23 0.155 -21.947 2.228 173 HA VAL 23 HA VAL 23 -0.340 -19.456 3.460 174 HB VAL 23 HB VAL 23 2.000 -21.313 3.961 175 HG11 VAL 23 HG11 VAL 23 2.349 -19.087 4.891 176 HG12 VAL 23 HG12 VAL 23 2.085 -20.271 6.172 177 HG13 VAL 23 3HG1 VAL 23 0.786 -19.177 5.703 178 HG21 VAL 23 HG21 VAL 23 -0.705 -21.198 5.289 179 HG22 VAL 23 HG22 VAL 23 0.641 -22.219 5.787 180 HG23 VAL 23 HG23 VAL 23 -0.128 -22.474 4.219 181 H GLU 24 H GLU 24 2.463 -20.649 1.659 182 HA GLU 24 HA GLU 24 3.890 -18.237 1.909 183 HB2 GLU 24 HB2 GLU 24 5.335 -19.124 0.088 184 HB3 GLU 24 HB1 GLU 24 5.149 -20.207 1.460 185 HG2 GLU 24 HG2 GLU 24 3.561 -21.524 0.210 186 HG3 GLU 24 HG1 GLU 24 3.694 -20.419 -1.159 187 H GLN 25 H GLN 25 1.586 -19.369 -0.404 188 HA GLN 25 HA GLN 25 2.011 -17.478 -2.459 189 HB2 GLN 25 HB2 GLN 25 -0.615 -18.723 -1.629 190 HB3 GLN 25 HB1 GLN 25 -0.296 -17.938 -3.164 191 HG2 GLN 25 HG2 GLN 25 1.404 -19.682 -3.628 192 HG3 GLN 25 HG1 GLN 25 0.904 -20.488 -2.139 193 HE21 GLN 25 1HE2 GLN 25 0.038 -19.678 -5.366 194 HE22 GLN 25 2HE2 GLN 25 -1.334 -20.714 -5.489 195 H GLN 26 H GLN 26 -0.154 -17.469 0.299 196 HA GLN 26 HA GLN 26 -1.233 -14.907 -0.153 197 HB2 GLN 26 HB2 GLN 26 -1.089 -16.641 2.298 198 HB3 GLN 26 HB1 GLN 26 -2.014 -15.143 2.211 199 HG2 GLN 26 HG2 GLN 26 -3.463 -16.005 0.573 200 HG3 GLN 26 HG1 GLN 26 -2.406 -17.376 0.253 201 HE21 GLN 26 1HE2 GLN 26 -4.096 -18.758 0.578 202 HE22 GLN 26 2HE2 GLN 26 -4.670 -19.162 2.161 203 H ARG 27 H ARG 27 1.533 -16.040 1.709 204 HA ARG 27 HA ARG 27 2.111 -13.526 2.839 205 HB2 ARG 27 HB2 ARG 27 3.957 -15.859 2.315 206 HB3 ARG 27 HB1 ARG 27 4.434 -14.418 3.202 207 HG2 ARG 27 HG2 ARG 27 2.621 -14.876 4.832 208 HG3 ARG 27 HG1 ARG 27 2.282 -16.374 3.971 209 HD2 ARG 27 HD2 ARG 27 4.558 -17.145 4.418 210 HD3 ARG 27 HD1 ARG 27 4.898 -15.650 5.283 211 HE ARG 27 HE ARG 27 2.622 -16.881 6.362 212 HH11 ARG 27 HH11 ARG 27 6.141 -17.278 6.298 213 HH12 ARG 27 HH12 ARG 27 6.224 -18.115 7.781 214 HH21 ARG 27 HH21 ARG 27 2.747 -18.022 8.407 215 HH22 ARG 27 HH22 ARG 27 4.247 -18.525 9.022 216 H LYS 28 H LYS 28 2.945 -14.960 -0.237 217 HA LYS 28 HA LYS 28 4.703 -12.894 -1.094 218 HB2 LYS 28 HB2 LYS 28 2.919 -14.686 -2.773 219 HB3 LYS 28 HB1 LYS 28 4.234 -13.696 -3.384 220 HG2 LYS 28 HG2 LYS 28 4.556 -15.974 -1.454 221 HG3 LYS 28 HG1 LYS 28 4.788 -16.086 -3.195 222 HD2 LYS 28 HD2 LYS 28 6.604 -14.464 -3.067 223 HD3 LYS 28 HD1 LYS 28 6.341 -14.293 -1.328 224 HE2 LYS 28 HE2 LYS 28 6.903 -16.614 -0.976 225 HE3 LYS 28 HE1 LYS 28 7.055 -16.865 -2.712 226 HZ1 LYS 28 HZ1 LYS 28 8.751 -15.028 -1.124 227 HZ2 LYS 28 HZ2 LYS 28 8.943 -15.429 -2.760 228 HZ3 LYS 28 HZ3 LYS 28 9.185 -16.590 -1.573 229 H CYS 29 H CYS 29 1.232 -13.434 -1.388 230 HA CYS 29 HA CYS 29 0.531 -11.227 -2.911 231 HB2 CYS 29 HB2 CYS 29 -1.012 -12.628 -0.742 232 HB3 CYS 29 HB1 CYS 29 -1.707 -11.391 -1.775 233 H GLU 30 H GLU 30 0.539 -11.449 0.674 234 HA GLU 30 HA GLU 30 -0.246 -8.788 1.016 235 HB2 GLU 30 HB2 GLU 30 0.519 -9.046 3.381 236 HB3 GLU 30 HB1 GLU 30 -0.605 -10.271 2.825 237 HG2 GLU 30 HG2 GLU 30 1.273 -11.787 2.467 238 HG3 GLU 30 HG1 GLU 30 2.367 -10.570 3.125 239 H GLN 31 H GLN 31 2.827 -10.014 0.228 240 HA GLN 31 HA GLN 31 4.308 -7.725 1.084 241 HB2 GLN 31 HB2 GLN 31 5.406 -9.896 0.629 242 HB3 GLN 31 HB1 GLN 31 4.938 -9.774 -1.060 243 HG2 GLN 31 HG2 GLN 31 6.334 -7.794 -1.313 244 HG3 GLN 31 HG1 GLN 31 6.792 -7.895 0.385 245 HE21 GLN 31 1HE2 GLN 31 8.423 -7.994 -2.002 246 HE22 GLN 31 2HE2 GLN 31 9.295 -9.479 -1.930 247 H VAL 32 H VAL 32 3.037 -8.846 -2.026 248 HA VAL 32 HA VAL 32 3.632 -6.620 -3.626 249 HB VAL 32 HB VAL 32 1.316 -8.572 -3.839 250 HG11 VAL 32 HG11 VAL 32 0.875 -6.578 -5.182 251 HG12 VAL 32 HG12 VAL 32 1.209 -7.972 -6.209 252 HG13 VAL 32 3HG1 VAL 32 2.450 -6.746 -5.958 253 HG21 VAL 32 HG21 VAL 32 3.462 -9.673 -3.873 254 HG22 VAL 32 HG22 VAL 32 4.027 -8.566 -5.126 255 HG23 VAL 32 HG23 VAL 32 2.730 -9.707 -5.479 256 H CYS 33 H CYS 33 0.766 -7.418 -1.750 257 HA CYS 33 HA CYS 33 -0.830 -5.228 -2.417 258 HB2 CYS 33 HB2 CYS 33 -0.774 -6.672 0.239 259 HB3 CYS 33 HB1 CYS 33 -2.115 -5.753 -0.421 260 H GLU 34 H GLU 34 1.716 -5.598 0.021 261 HA GLU 34 HA GLU 34 1.059 -3.191 1.357 262 HB2 GLU 34 HB2 GLU 34 2.270 -5.297 2.282 263 HB3 GLU 34 HB1 GLU 34 3.691 -4.600 1.546 264 HG2 GLU 34 HG2 GLU 34 3.656 -2.714 2.937 265 HG3 GLU 34 HG1 GLU 34 2.019 -3.063 3.496 266 H GLU 35 H GLU 35 3.081 -4.077 -1.317 267 HA GLU 35 HA GLU 35 4.764 -1.819 -1.386 268 HB2 GLU 35 HB2 GLU 35 3.729 -3.421 -3.737 269 HB3 GLU 35 HB1 GLU 35 5.141 -2.371 -3.743 270 HG2 GLU 35 HG2 GLU 35 6.179 -3.829 -2.050 271 HG3 GLU 35 HG1 GLU 35 4.794 -4.902 -2.167 272 H ARG 36 H ARG 36 1.565 -2.421 -2.655 273 HA ARG 36 HA ARG 36 1.217 0.084 -3.970 274 HB2 ARG 36 HB2 ARG 36 -0.199 -1.862 -4.493 275 HB3 ARG 36 HB1 ARG 36 -0.854 -1.838 -2.864 276 HG2 ARG 36 HG2 ARG 36 -1.913 0.299 -3.280 277 HG3 ARG 36 HG1 ARG 36 -1.178 0.378 -4.879 278 HD2 ARG 36 HD2 ARG 36 -3.467 -0.325 -5.104 279 HD3 ARG 36 HD1 ARG 36 -2.398 -1.665 -5.501 280 HE ARG 36 HE ARG 36 -3.303 -1.654 -2.776 281 HH11 ARG 36 HH11 ARG 36 -3.973 -2.778 -6.075 282 HH12 ARG 36 HH12 ARG 36 -5.099 -3.964 -5.640 283 HH21 ARG 36 HH21 ARG 36 -4.948 -3.350 -2.142 284 HH22 ARG 36 HH22 ARG 36 -5.683 -4.252 -3.364 285 H LEU 37 H LEU 37 0.620 -1.130 -0.770 286 HA LEU 37 HA LEU 37 -0.760 1.098 0.228 287 HB2 LEU 37 HB2 LEU 37 0.523 -1.290 1.370 288 HB3 LEU 37 HB1 LEU 37 0.292 0.059 2.457 289 HG LEU 37 HG LEU 37 -1.526 -1.687 2.480 290 HD11 LEU 37 HD11 LEU 37 -3.312 -0.029 2.598 291 HD12 LEU 37 HD12 LEU 37 -2.275 1.139 1.782 292 HD13 LEU 37 HD13 LEU 37 -1.839 0.535 3.379 293 HD21 LEU 37 HD21 LEU 37 -2.234 -0.453 -0.191 294 HD22 LEU 37 HD22 LEU 37 -3.233 -1.581 0.721 295 HD23 LEU 37 HD23 LEU 37 -1.682 -2.108 0.068 296 H ARG 38 H ARG 38 2.646 0.398 -0.008 297 HA ARG 38 HA ARG 38 3.536 2.562 1.572 298 HB2 ARG 38 HB2 ARG 38 4.882 1.319 -0.842 299 HB3 ARG 38 HB1 ARG 38 5.667 2.378 0.318 300 HG2 ARG 38 HG2 ARG 38 4.538 -0.362 0.867 301 HG3 ARG 38 HG1 ARG 38 6.245 0.084 0.784 302 HD2 ARG 38 HD2 ARG 38 6.003 1.510 2.718 303 HD3 ARG 38 HD1 ARG 38 4.271 1.202 2.771 304 HE ARG 38 HE ARG 38 5.866 -1.150 2.941 305 HH11 ARG 38 HH11 ARG 38 4.313 1.477 4.762 306 HH12 ARG 38 HH12 ARG 38 4.400 0.681 6.252 307 HH21 ARG 38 HH21 ARG 38 5.913 -2.287 5.015 308 HH22 ARG 38 HH22 ARG 38 5.326 -1.485 6.400 309 H GLU 39 H GLU 39 2.509 2.345 -1.735 310 HA GLU 39 HA GLU 39 3.179 5.023 -2.445 311 HB2 GLU 39 HB2 GLU 39 1.109 3.191 -3.647 312 HB3 GLU 39 HB1 GLU 39 1.798 4.622 -4.400 313 HG2 GLU 39 HG2 GLU 39 3.964 3.579 -4.490 314 HG3 GLU 39 HG1 GLU 39 3.342 2.168 -3.632 315 H ARG 40 H ARG 40 0.497 3.451 -0.913 316 HA ARG 40 HA ARG 40 -1.345 5.647 -1.123 317 HB2 ARG 40 HB2 ARG 40 -1.365 3.295 0.765 318 HB3 ARG 40 HB1 ARG 40 -2.679 4.433 0.545 319 HG2 ARG 40 HG2 ARG 40 -1.610 2.528 -1.520 320 HG3 ARG 40 HG1 ARG 40 -3.110 2.337 -0.624 321 HD2 ARG 40 HD2 ARG 40 -3.822 4.554 -1.642 322 HD3 ARG 40 HD1 ARG 40 -2.412 4.394 -2.696 323 HE ARG 40 HE ARG 40 -4.538 2.389 -2.509 324 HH11 ARG 40 HH11 ARG 40 -2.456 4.438 -4.534 325 HH12 ARG 40 HH12 ARG 40 -2.897 3.653 -5.981 326 HH21 ARG 40 HH21 ARG 40 -5.186 1.434 -4.456 327 HH22 ARG 40 HH22 ARG 40 -4.551 1.942 -5.971 328 H GLU 41 H GLU 41 1.213 4.775 1.011 329 HA GLU 41 HA GLU 41 0.429 6.614 3.079 330 HB2 GLU 41 HB2 GLU 41 3.057 5.224 2.576 331 HB3 GLU 41 HB1 GLU 41 2.674 6.160 4.012 332 HG2 GLU 41 HG2 GLU 41 0.863 4.549 4.504 333 HG3 GLU 41 HG1 GLU 41 1.390 3.593 3.117 334 H GLN 42 H GLN 42 2.324 6.618 0.206 335 HA GLN 42 HA GLN 42 3.503 9.202 0.774 336 HB2 GLN 42 HB2 GLN 42 4.739 7.442 -0.474 337 HB3 GLN 42 HB1 GLN 42 3.549 7.543 -1.762 338 HG2 GLN 42 HG2 GLN 42 5.564 8.760 -2.344 339 HG3 GLN 42 HG1 GLN 42 4.195 9.859 -2.175 340 HE21 GLN 42 1HE2 GLN 42 5.425 11.632 -1.734 341 HE22 GLN 42 2HE2 GLN 42 6.303 11.832 -0.271 342 H GLY 43 H GLY 43 0.743 7.899 -0.761 343 HA2 GLY 43 HA2 GLY 43 -0.282 10.549 -1.246 344 HA3 GLY 43 HA1 GLY 43 -0.146 9.495 -2.653 345 H ARG 44 H ARG 44 -1.950 10.333 0.016 346 HA ARG 44 HA ARG 44 -3.361 7.865 0.398 347 HB2 ARG 44 HB2 ARG 44 -4.033 10.645 1.329 348 HB3 ARG 44 HB1 ARG 44 -4.812 9.171 1.871 349 HG2 ARG 44 HG2 ARG 44 -2.681 8.405 2.791 350 HG3 ARG 44 HG1 ARG 44 -1.929 9.917 2.282 351 HD2 ARG 44 HD2 ARG 44 -2.548 10.022 4.628 352 HD3 ARG 44 HD1 ARG 44 -3.501 11.161 3.681 353 HE ARG 44 HE ARG 44 -5.224 9.256 3.704 354 HH11 ARG 44 HH11 ARG 44 -3.036 9.992 6.409 355 HH12 ARG 44 HH12 ARG 44 -4.146 9.497 7.589 356 HH21 ARG 44 HH21 ARG 44 -6.705 8.528 5.355 357 HH22 ARG 44 HH22 ARG 44 -6.230 8.633 6.995 358 H GLY 45 H GLY 45 -4.557 11.019 -0.539 359 HA2 GLY 45 HA2 GLY 45 -6.513 9.689 -2.286 360 HA3 GLY 45 HA1 GLY 45 -6.955 11.030 -1.235 361 H GLU 46 H GLU 46 -4.704 10.168 -3.773 362 HA GLU 46 HA GLU 46 -4.088 12.912 -4.339 363 HB2 GLU 46 HB2 GLU 46 -3.284 10.360 -5.708 364 HB3 GLU 46 HB1 GLU 46 -2.667 11.950 -6.130 365 HG2 GLU 46 HG2 GLU 46 -1.715 12.185 -3.915 366 HG3 GLU 46 HG1 GLU 46 -2.379 10.619 -3.450 367 H ASP 47 H ASP 47 -6.719 11.271 -4.998 368 HA ASP 47 HA ASP 47 -7.191 12.370 -7.668 369 HB2 ASP 47 HB2 ASP 47 -8.903 10.634 -5.874 370 HB3 ASP 47 HB1 ASP 47 -9.431 11.250 -7.432 371 H VAL 48 H VAL 48 -7.329 13.301 -4.518 372 HA VAL 48 HA VAL 48 -9.446 15.266 -5.026 373 HB VAL 48 HB VAL 48 -8.727 14.040 -2.337 374 HG11 VAL 48 HG11 VAL 48 -9.486 16.336 -2.131 375 HG12 VAL 48 HG12 VAL 48 -10.701 15.230 -1.489 376 HG13 VAL 48 3HG1 VAL 48 -10.927 15.966 -3.076 377 HG21 VAL 48 HG21 VAL 48 -10.942 12.966 -2.402 378 HG22 VAL 48 HG22 VAL 48 -9.909 12.411 -3.721 379 HG23 VAL 48 HG23 VAL 48 -11.185 13.586 -4.037 380 H ASP 49 H ASP 49 -8.347 17.071 -5.427 381 HA ASP 49 HA ASP 49 -6.170 17.801 -3.616 382 HB2 ASP 49 HB2 ASP 49 -6.246 18.197 -6.617 383 HB3 ASP 49 HB1 ASP 49 -5.102 18.996 -5.550 Start of MODEL 13 1 H PCA 1 H PGL 1 -12.849 9.562 0.169 2 HA PCA 1 HA PGL 1 -11.396 10.380 -1.710 3 HB2 PCA 1 HB1 PGL 1 -9.213 10.009 -1.210 4 HB3 PCA 1 HB2 PGL 1 -9.448 8.316 -1.724 5 HG2 PCA 1 HG1 PGL 1 -9.099 9.351 0.976 6 HG3 PCA 1 HG2 PGL 1 -9.280 7.645 0.434 7 H ARG 2 H ARG 2 -13.156 7.853 -0.942 8 HA ARG 2 HA ARG 2 -14.215 6.171 -1.920 9 HB2 ARG 2 HB2 ARG 2 -14.777 7.881 -3.675 10 HB3 ARG 2 HB1 ARG 2 -13.354 7.381 -4.574 11 HG2 ARG 2 HG2 ARG 2 -15.319 6.378 -5.555 12 HG3 ARG 2 HG1 ARG 2 -14.340 5.119 -4.800 13 HD2 ARG 2 HD2 ARG 2 -15.794 5.205 -2.819 14 HD3 ARG 2 HD1 ARG 2 -16.793 6.415 -3.621 15 HE ARG 2 HE ARG 2 -16.664 4.227 -5.305 16 HH11 ARG 2 HH11 ARG 2 -17.892 4.917 -2.044 17 HH12 ARG 2 HH12 ARG 2 -19.091 3.717 -2.101 18 HH21 ARG 2 HH21 ARG 2 -18.350 2.579 -5.362 19 HH22 ARG 2 HH22 ARG 2 -19.349 2.375 -3.994 20 H GLY 3 H GLY 3 -12.767 4.806 -0.989 21 HA2 GLY 3 HA2 GLY 3 -11.849 2.635 -1.880 22 HA3 GLY 3 HA1 GLY 3 -10.720 3.670 -2.753 23 H SER 4 H SER 4 -11.400 2.133 0.202 24 HA SER 4 HA SER 4 -9.497 3.746 1.690 25 HB2 SER 4 HB2 SER 4 -11.001 1.290 2.600 26 HB3 SER 4 HB1 SER 4 -10.241 2.515 3.604 27 HG SER 4 HG SER 4 -11.930 3.712 1.925 28 HA PRO 5 HA PRO 5 -6.435 1.033 -0.113 29 HB2 PRO 5 HB2 PRO 5 -4.268 2.033 1.237 30 HB3 PRO 5 HB1 PRO 5 -4.977 2.762 -0.207 31 HG2 PRO 5 HG2 PRO 5 -5.381 3.475 2.666 32 HG3 PRO 5 HG1 PRO 5 -5.185 4.538 1.261 33 HD2 PRO 5 HD2 PRO 5 -7.576 4.060 2.353 34 HD3 PRO 5 HD1 PRO 5 -7.382 4.286 0.603 35 H ARG 6 H ARG 6 -6.659 1.337 3.418 36 HA ARG 6 HA ARG 6 -4.934 -0.973 3.771 37 HB2 ARG 6 HB2 ARG 6 -4.862 0.877 5.422 38 HB3 ARG 6 HB1 ARG 6 -6.531 0.563 5.852 39 HG2 ARG 6 HG2 ARG 6 -5.885 -1.674 6.648 40 HG3 ARG 6 HG1 ARG 6 -4.203 -1.293 6.279 41 HD2 ARG 6 HD2 ARG 6 -4.685 -0.927 8.642 42 HD3 ARG 6 HD1 ARG 6 -4.283 0.586 7.834 43 HE ARG 6 HE ARG 6 -7.094 0.039 7.921 44 HH11 ARG 6 HH11 ARG 6 -4.404 1.483 9.687 45 HH12 ARG 6 HH12 ARG 6 -5.359 2.498 10.648 46 HH21 ARG 6 HH21 ARG 6 -8.455 1.421 9.258 47 HH22 ARG 6 HH22 ARG 6 -7.726 2.451 10.399 48 H ALA 7 H ALA 7 -8.273 -0.211 3.661 49 HA ALA 7 HA ALA 7 -9.283 -2.699 4.563 50 HB1 ALA 7 HB1 ALA 7 -10.464 -0.747 2.581 51 HB2 ALA 7 HB2 ALA 7 -10.718 -0.711 4.328 52 HB3 ALA 7 HB3 ALA 7 -11.341 -2.056 3.368 53 H GLU 8 H GLU 8 -8.466 -1.383 1.389 54 HA GLU 8 HA GLU 8 -9.033 -3.679 -0.127 55 HB2 GLU 8 HB2 GLU 8 -7.030 -1.508 -0.761 56 HB3 GLU 8 HB1 GLU 8 -7.741 -2.635 -1.908 57 HG2 GLU 8 HG2 GLU 8 -9.964 -1.679 -1.379 58 HG3 GLU 8 HG1 GLU 8 -9.161 -0.481 -0.371 59 H TYR 9 H TYR 9 -6.177 -2.656 1.600 60 HA TYR 9 HA TYR 9 -4.307 -4.509 0.705 61 HB2 TYR 9 HB2 TYR 9 -3.685 -2.697 2.222 62 HB3 TYR 9 HB1 TYR 9 -4.704 -3.370 3.484 63 HD1 TYR 9 HD1 TYR 9 -1.657 -3.985 1.497 64 HD2 TYR 9 HD2 TYR 9 -3.880 -5.016 4.955 65 HE1 TYR 9 HE1 TYR 9 0.226 -5.290 2.299 66 HE2 TYR 9 HE2 TYR 9 -2.007 -6.341 5.789 67 HH TYR 9 HH TYR 9 1.140 -6.192 4.466 68 H GLU 10 H GLU 10 -6.592 -4.775 3.373 69 HA GLU 10 HA GLU 10 -5.976 -7.454 3.987 70 HB2 GLU 10 HB2 GLU 10 -8.339 -5.711 4.627 71 HB3 GLU 10 HB1 GLU 10 -8.135 -7.349 5.251 72 HG2 GLU 10 HG2 GLU 10 -6.117 -5.168 5.662 73 HG3 GLU 10 HG1 GLU 10 -7.431 -5.492 6.789 74 H VAL 11 H VAL 11 -8.325 -5.948 1.857 75 HA VAL 11 HA VAL 11 -9.789 -8.250 1.144 76 HB VAL 11 HB VAL 11 -9.176 -5.790 -0.548 77 HG11 VAL 11 HG11 VAL 11 -11.282 -7.905 -0.954 78 HG12 VAL 11 HG12 VAL 11 -9.857 -7.653 -1.963 79 HG13 VAL 11 3HG1 VAL 11 -11.120 -6.422 -1.894 80 HG21 VAL 11 HG21 VAL 11 -10.383 -5.251 1.485 81 HG22 VAL 11 HG22 VAL 11 -11.582 -6.490 1.125 82 HG23 VAL 11 HG23 VAL 11 -11.438 -5.071 0.084 83 H CYS 12 H CYS 12 -6.885 -6.817 -0.237 84 HA CYS 12 HA CYS 12 -6.285 -8.501 -2.330 85 HB2 CYS 12 HB2 CYS 12 -4.962 -6.539 -1.947 86 HB3 CYS 12 HB1 CYS 12 -4.511 -7.075 -0.337 87 H ARG 13 H ARG 13 -5.592 -8.932 1.088 88 HA ARG 13 HA ARG 13 -4.155 -11.374 0.783 89 HB2 ARG 13 HB2 ARG 13 -5.520 -10.268 3.242 90 HB3 ARG 13 HB1 ARG 13 -4.260 -11.495 3.209 91 HG2 ARG 13 HG2 ARG 13 -2.669 -9.887 2.352 92 HG3 ARG 13 HG1 ARG 13 -3.926 -8.654 2.278 93 HD2 ARG 13 HD2 ARG 13 -2.636 -8.272 4.242 94 HD3 ARG 13 HD1 ARG 13 -4.207 -8.895 4.737 95 HE ARG 13 HE ARG 13 -2.247 -10.950 4.460 96 HH11 ARG 13 HH11 ARG 13 -3.600 -8.510 6.689 97 HH12 ARG 13 HH12 ARG 13 -2.875 -9.215 8.061 98 HH21 ARG 13 HH21 ARG 13 -1.254 -11.861 6.343 99 HH22 ARG 13 HH22 ARG 13 -1.507 -11.168 7.876 100 H LEU 14 H LEU 14 -7.442 -10.492 1.693 101 HA LEU 14 HA LEU 14 -8.470 -12.992 2.336 102 HB2 LEU 14 HB2 LEU 14 -9.551 -10.821 2.804 103 HB3 LEU 14 HB1 LEU 14 -9.908 -10.651 1.103 104 HG LEU 14 HG LEU 14 -11.350 -12.677 1.240 105 HD11 LEU 14 HD11 LEU 14 -10.856 -12.452 4.196 106 HD12 LEU 14 HD12 LEU 14 -10.352 -13.776 3.143 107 HD13 LEU 14 HD13 LEU 14 -12.065 -13.479 3.428 108 HD21 LEU 14 HD21 LEU 14 -13.197 -11.570 2.392 109 HD22 LEU 14 HD22 LEU 14 -12.304 -10.438 1.373 110 HD23 LEU 14 HD23 LEU 14 -12.062 -10.434 3.121 111 H ARG 15 H ARG 15 -8.269 -11.384 -0.781 112 HA ARG 15 HA ARG 15 -9.725 -13.229 -2.338 113 HB2 ARG 15 HB2 ARG 15 -7.290 -11.632 -3.124 114 HB3 ARG 15 HB1 ARG 15 -8.363 -12.440 -4.253 115 HG2 ARG 15 HG2 ARG 15 -10.183 -10.962 -3.589 116 HG3 ARG 15 HG1 ARG 15 -9.121 -10.186 -2.412 117 HD2 ARG 15 HD2 ARG 15 -7.604 -9.543 -4.221 118 HD3 ARG 15 HD1 ARG 15 -8.704 -10.263 -5.390 119 HE ARG 15 HE ARG 15 -10.350 -8.576 -4.327 120 HH11 ARG 15 HH11 ARG 15 -6.880 -7.998 -4.896 121 HH12 ARG 15 HH12 ARG 15 -7.066 -6.360 -5.256 122 HH21 ARG 15 HH21 ARG 15 -10.587 -6.277 -4.835 123 HH22 ARG 15 HH22 ARG 15 -9.218 -5.368 -5.260 124 H CYS 16 H CYS 16 -6.278 -13.084 -1.588 125 HA CYS 16 HA CYS 16 -5.655 -15.494 -2.897 126 HB2 CYS 16 HB2 CYS 16 -4.137 -13.977 -0.783 127 HB3 CYS 16 HB1 CYS 16 -3.493 -15.323 -1.718 128 H GLN 17 H GLN 17 -6.771 -14.763 0.340 129 HA GLN 17 HA GLN 17 -6.123 -17.210 1.558 130 HB2 GLN 17 HB2 GLN 17 -8.439 -15.346 2.127 131 HB3 GLN 17 HB1 GLN 17 -8.021 -16.723 3.130 132 HG2 GLN 17 HG2 GLN 17 -5.830 -15.704 3.575 133 HG3 GLN 17 HG1 GLN 17 -6.301 -14.312 2.604 134 HE21 GLN 17 1HE2 GLN 17 -6.789 -16.020 5.593 135 HE22 GLN 17 2HE2 GLN 17 -7.619 -14.734 6.393 136 H VAL 18 H VAL 18 -8.704 -16.322 -0.580 137 HA VAL 18 HA VAL 18 -10.127 -18.798 -0.102 138 HB VAL 18 HB VAL 18 -10.662 -16.686 -2.213 139 HG11 VAL 18 HG11 VAL 18 -12.917 -17.670 -2.302 140 HG12 VAL 18 HG12 VAL 18 -12.399 -18.928 -1.180 141 HG13 VAL 18 3HG1 VAL 18 -11.668 -18.819 -2.781 142 HG21 VAL 18 HG21 VAL 18 -10.837 -15.740 0.023 143 HG22 VAL 18 HG22 VAL 18 -11.908 -17.057 0.504 144 HG23 VAL 18 HG23 VAL 18 -12.434 -15.895 -0.713 145 H ALA 19 H ALA 19 -8.204 -17.338 -2.677 146 HA ALA 19 HA ALA 19 -8.534 -19.545 -4.447 147 HB1 ALA 19 HB1 ALA 19 -6.882 -18.451 -5.850 148 HB2 ALA 19 HB2 ALA 19 -6.467 -17.362 -4.526 149 HB3 ALA 19 HB3 ALA 19 -8.068 -17.284 -5.261 150 H GLU 20 H GLU 20 -5.992 -18.596 -2.190 151 HA GLU 20 HA GLU 20 -4.601 -21.092 -2.793 152 HB2 GLU 20 HB2 GLU 20 -3.540 -18.397 -1.998 153 HB3 GLU 20 HB1 GLU 20 -2.575 -19.865 -1.981 154 HG2 GLU 20 HG2 GLU 20 -3.931 -18.705 -4.401 155 HG3 GLU 20 HG1 GLU 20 -2.219 -18.536 -4.006 156 H ARG 21 H ARG 21 -4.142 -22.392 -1.110 157 HA ARG 21 HA ARG 21 -4.962 -21.418 1.508 158 HB2 ARG 21 HB2 ARG 21 -5.025 -23.766 2.251 159 HB3 ARG 21 HB1 ARG 21 -6.067 -23.493 0.870 160 HG2 ARG 21 HG2 ARG 21 -4.389 -24.512 -0.591 161 HG3 ARG 21 HG1 ARG 21 -3.350 -24.786 0.812 162 HD2 ARG 21 HD2 ARG 21 -6.131 -25.892 0.449 163 HD3 ARG 21 HD1 ARG 21 -4.638 -26.800 0.218 164 HE ARG 21 HE ARG 21 -4.215 -26.174 2.651 165 HH11 ARG 21 HH11 ARG 21 -7.479 -26.769 1.377 166 HH12 ARG 21 HH12 ARG 21 -8.088 -27.407 2.824 167 HH21 ARG 21 HH21 ARG 21 -5.058 -26.997 4.644 168 HH22 ARG 21 HH22 ARG 21 -6.684 -27.520 4.753 169 H GLY 22 H GLY 22 -2.367 -21.606 -0.239 170 HA2 GLY 22 HA2 GLY 22 -0.451 -22.510 1.711 171 HA3 GLY 22 HA1 GLY 22 -0.075 -21.708 0.190 172 H VAL 23 H VAL 23 0.721 -21.330 3.109 173 HA VAL 23 HA VAL 23 -0.312 -18.771 3.807 174 HB VAL 23 HB VAL 23 0.427 -20.323 5.568 175 HG11 VAL 23 HG11 VAL 23 2.309 -21.378 4.505 176 HG12 VAL 23 HG12 VAL 23 2.798 -20.695 6.055 177 HG13 VAL 23 3HG1 VAL 23 3.219 -19.869 4.554 178 HG21 VAL 23 HG21 VAL 23 2.008 -17.756 5.545 179 HG22 VAL 23 HG22 VAL 23 1.698 -18.746 6.969 180 HG23 VAL 23 HG23 VAL 23 0.357 -17.969 6.127 181 H GLU 24 H GLU 24 2.574 -19.859 2.155 182 HA GLU 24 HA GLU 24 3.883 -17.331 2.167 183 HB2 GLU 24 HB2 GLU 24 4.286 -19.742 0.388 184 HB3 GLU 24 HB1 GLU 24 5.316 -18.324 0.405 185 HG2 GLU 24 HG2 GLU 24 4.844 -20.127 2.754 186 HG3 GLU 24 HG1 GLU 24 6.246 -20.184 1.686 187 H GLN 25 H GLN 25 1.605 -18.935 0.174 188 HA GLN 25 HA GLN 25 1.721 -17.360 -2.156 189 HB2 GLN 25 HB2 GLN 25 -0.561 -18.875 -0.894 190 HB3 GLN 25 HB1 GLN 25 -0.623 -18.169 -2.502 191 HG2 GLN 25 HG2 GLN 25 1.398 -20.222 -1.644 192 HG3 GLN 25 HG1 GLN 25 -0.120 -20.601 -2.462 193 HE21 GLN 25 1HE2 GLN 25 -0.351 -20.125 -4.565 194 HE22 GLN 25 2HE2 GLN 25 0.913 -19.622 -5.621 195 H GLN 26 H GLN 26 -0.433 -17.187 0.632 196 HA GLN 26 HA GLN 26 -1.690 -14.729 -0.059 197 HB2 GLN 26 HB2 GLN 26 -1.319 -16.109 2.594 198 HB3 GLN 26 HB1 GLN 26 -2.402 -14.751 2.314 199 HG2 GLN 26 HG2 GLN 26 -3.789 -16.065 0.899 200 HG3 GLN 26 HG1 GLN 26 -2.612 -17.379 0.875 201 HE21 GLN 26 1HE2 GLN 26 -4.202 -18.801 1.631 202 HE22 GLN 26 2HE2 GLN 26 -4.628 -18.830 3.300 203 H ARG 27 H ARG 27 1.221 -15.562 1.676 204 HA ARG 27 HA ARG 27 1.676 -13.035 2.757 205 HB2 ARG 27 HB2 ARG 27 2.727 -14.977 3.695 206 HB3 ARG 27 HB1 ARG 27 3.549 -15.304 2.180 207 HG2 ARG 27 HG2 ARG 27 5.034 -13.517 2.479 208 HG3 ARG 27 HG1 ARG 27 4.040 -12.808 3.756 209 HD2 ARG 27 HD2 ARG 27 5.295 -15.523 3.972 210 HD3 ARG 27 HD1 ARG 27 6.091 -14.051 4.552 211 HE ARG 27 HE ARG 27 3.836 -13.809 5.798 212 HH11 ARG 27 HH11 ARG 27 5.487 -16.949 5.326 213 HH12 ARG 27 HH12 ARG 27 5.059 -17.514 6.867 214 HH21 ARG 27 HH21 ARG 27 3.220 -14.666 7.830 215 HH22 ARG 27 HH22 ARG 27 3.753 -16.208 8.329 216 H LYS 28 H LYS 28 2.622 -14.503 -0.324 217 HA LYS 28 HA LYS 28 4.247 -12.371 -1.225 218 HB2 LYS 28 HB2 LYS 28 2.475 -14.202 -2.874 219 HB3 LYS 28 HB1 LYS 28 3.704 -13.140 -3.532 220 HG2 LYS 28 HG2 LYS 28 4.170 -15.511 -1.733 221 HG3 LYS 28 HG1 LYS 28 4.486 -15.431 -3.465 222 HD2 LYS 28 HD2 LYS 28 6.127 -13.621 -3.032 223 HD3 LYS 28 HD1 LYS 28 5.851 -13.830 -1.302 224 HE2 LYS 28 HE2 LYS 28 6.939 -15.907 -3.207 225 HE3 LYS 28 HE1 LYS 28 7.848 -15.012 -1.991 226 HZ1 LYS 28 HZ1 LYS 28 7.339 -17.189 -1.193 227 HZ2 LYS 28 HZ2 LYS 28 5.695 -16.981 -1.488 228 HZ3 LYS 28 HZ3 LYS 28 6.464 -16.067 -0.288 229 H CYS 29 H CYS 29 0.828 -13.022 -1.458 230 HA CYS 29 HA CYS 29 -0.027 -10.838 -2.907 231 HB2 CYS 29 HB2 CYS 29 -1.402 -12.312 -0.676 232 HB3 CYS 29 HB1 CYS 29 -2.228 -11.226 -1.774 233 H GLU 30 H GLU 30 0.289 -11.106 0.675 234 HA GLU 30 HA GLU 30 -0.633 -8.498 1.102 235 HB2 GLU 30 HB2 GLU 30 0.161 -8.679 3.387 236 HB3 GLU 30 HB1 GLU 30 -0.603 -10.183 2.917 237 HG2 GLU 30 HG2 GLU 30 1.609 -11.161 2.550 238 HG3 GLU 30 HG1 GLU 30 2.342 -9.653 3.053 239 H GLN 31 H GLN 31 2.624 -9.758 0.639 240 HA GLN 31 HA GLN 31 4.007 -7.387 1.255 241 HB2 GLN 31 HB2 GLN 31 4.773 -9.615 -0.605 242 HB3 GLN 31 HB1 GLN 31 5.869 -8.352 -0.066 243 HG2 GLN 31 HG2 GLN 31 5.655 -9.111 2.223 244 HG3 GLN 31 HG1 GLN 31 4.483 -10.330 1.726 245 HE21 GLN 31 1HE2 GLN 31 6.002 -10.872 -0.761 246 HE22 GLN 31 2HE2 GLN 31 7.350 -11.811 -0.276 247 H VAL 32 H VAL 32 2.853 -8.621 -1.871 248 HA VAL 32 HA VAL 32 3.878 -6.527 -3.439 249 HB VAL 32 HB VAL 32 1.452 -8.291 -3.956 250 HG11 VAL 32 HG11 VAL 32 1.337 -6.252 -5.318 251 HG12 VAL 32 HG12 VAL 32 1.678 -7.667 -6.313 252 HG13 VAL 32 3HG1 VAL 32 2.976 -6.548 -5.900 253 HG21 VAL 32 HG21 VAL 32 2.974 -9.539 -5.421 254 HG22 VAL 32 HG22 VAL 32 3.534 -9.536 -3.749 255 HG23 VAL 32 HG23 VAL 32 4.299 -8.481 -4.938 256 H CYS 33 H CYS 33 0.672 -6.939 -1.979 257 HA CYS 33 HA CYS 33 -0.238 -4.416 -2.861 258 HB2 CYS 33 HB2 CYS 33 -1.292 -6.288 -0.743 259 HB3 CYS 33 HB1 CYS 33 -2.121 -4.815 -1.232 260 H GLU 34 H GLU 34 1.519 -5.449 -0.019 261 HA GLU 34 HA GLU 34 1.047 -3.224 1.626 262 HB2 GLU 34 HB2 GLU 34 2.162 -5.503 2.195 263 HB3 GLU 34 HB1 GLU 34 3.615 -4.775 1.561 264 HG2 GLU 34 HG2 GLU 34 3.642 -3.116 3.248 265 HG3 GLU 34 HG1 GLU 34 2.034 -3.582 3.810 266 H GLU 35 H GLU 35 3.292 -3.807 -0.980 267 HA GLU 35 HA GLU 35 4.924 -1.548 -0.613 268 HB2 GLU 35 HB2 GLU 35 4.167 -2.964 -3.165 269 HB3 GLU 35 HB1 GLU 35 5.444 -1.765 -3.035 270 HG2 GLU 35 HG2 GLU 35 6.597 -3.223 -1.429 271 HG3 GLU 35 HG1 GLU 35 5.329 -4.427 -1.669 272 H ARG 36 H ARG 36 1.827 -1.994 -2.137 273 HA ARG 36 HA ARG 36 1.677 0.582 -3.388 274 HB2 ARG 36 HB2 ARG 36 0.309 -1.558 -3.902 275 HB3 ARG 36 HB1 ARG 36 -0.681 -1.076 -2.535 276 HG2 ARG 36 HG2 ARG 36 -0.957 1.146 -3.702 277 HG3 ARG 36 HG1 ARG 36 -0.274 0.359 -5.127 278 HD2 ARG 36 HD2 ARG 36 -2.597 0.157 -5.372 279 HD3 ARG 36 HD1 ARG 36 -2.065 -1.418 -4.782 280 HE ARG 36 HE ARG 36 -2.680 0.044 -2.549 281 HH11 ARG 36 HH11 ARG 36 -4.401 -1.346 -5.283 282 HH12 ARG 36 HH12 ARG 36 -5.955 -1.122 -4.617 283 HH21 ARG 36 HH21 ARG 36 -4.764 0.388 -1.627 284 HH22 ARG 36 HH22 ARG 36 -6.189 -0.039 -2.475 285 H LEU 37 H LEU 37 0.846 -0.815 -0.327 286 HA LEU 37 HA LEU 37 -0.626 1.377 0.679 287 HB2 LEU 37 HB2 LEU 37 0.522 -1.128 1.764 288 HB3 LEU 37 HB1 LEU 37 0.155 0.109 2.935 289 HG LEU 37 HG LEU 37 -1.632 -1.596 2.652 290 HD11 LEU 37 HD11 LEU 37 -2.361 1.226 1.923 291 HD12 LEU 37 HD12 LEU 37 -2.178 0.561 3.550 292 HD13 LEU 37 HD13 LEU 37 -3.484 -0.001 2.506 293 HD21 LEU 37 HD21 LEU 37 -1.958 -0.357 -0.079 294 HD22 LEU 37 HD22 LEU 37 -3.108 -1.453 0.671 295 HD23 LEU 37 HD23 LEU 37 -1.486 -2.019 0.264 296 H ARG 38 H ARG 38 2.739 0.451 0.781 297 HA ARG 38 HA ARG 38 3.566 2.608 2.410 298 HB2 ARG 38 HB2 ARG 38 5.154 1.070 0.350 299 HB3 ARG 38 HB1 ARG 38 5.845 2.168 1.538 300 HG2 ARG 38 HG2 ARG 38 4.904 0.720 3.317 301 HG3 ARG 38 HG1 ARG 38 4.413 -0.420 2.063 302 HD2 ARG 38 HD2 ARG 38 7.218 0.478 2.686 303 HD3 ARG 38 HD1 ARG 38 6.510 -1.086 3.073 304 HE ARG 38 HE ARG 38 6.443 -0.476 0.282 305 HH11 ARG 38 HH11 ARG 38 8.471 -1.741 2.885 306 HH12 ARG 38 HH12 ARG 38 9.490 -2.642 1.853 307 HH21 ARG 38 HH21 ARG 38 7.839 -1.702 -1.138 308 HH22 ARG 38 HH22 ARG 38 9.112 -2.632 -0.480 309 H GLU 39 H GLU 39 3.034 2.260 -1.037 310 HA GLU 39 HA GLU 39 3.982 4.791 -1.832 311 HB2 GLU 39 HB2 GLU 39 1.745 3.155 -3.021 312 HB3 GLU 39 HB1 GLU 39 2.457 4.566 -3.779 313 HG2 GLU 39 HG2 GLU 39 4.600 3.380 -3.888 314 HG3 GLU 39 HG1 GLU 39 3.822 1.958 -3.187 315 H ARG 40 H ARG 40 1.217 3.839 -0.077 316 HA ARG 40 HA ARG 40 -0.185 6.278 -0.679 317 HB2 ARG 40 HB2 ARG 40 -1.372 4.077 -0.330 318 HB3 ARG 40 HB1 ARG 40 -0.951 4.196 1.374 319 HG2 ARG 40 HG2 ARG 40 -3.229 4.935 0.952 320 HG3 ARG 40 HG1 ARG 40 -2.226 6.258 1.559 321 HD2 ARG 40 HD2 ARG 40 -1.914 7.087 -0.714 322 HD3 ARG 40 HD1 ARG 40 -2.882 5.754 -1.345 323 HE ARG 40 HE ARG 40 -4.579 6.887 0.299 324 HH11 ARG 40 HH11 ARG 40 -2.266 8.488 -1.879 325 HH12 ARG 40 HH12 ARG 40 -3.353 9.701 -2.355 326 HH21 ARG 40 HH21 ARG 40 -6.047 8.625 -0.324 327 HH22 ARG 40 HH22 ARG 40 -5.552 9.805 -1.449 328 H GLU 41 H GLU 41 1.787 4.902 1.823 329 HA GLU 41 HA GLU 41 1.522 7.077 3.680 330 HB2 GLU 41 HB2 GLU 41 3.660 4.966 3.343 331 HB3 GLU 41 HB1 GLU 41 3.565 6.076 4.703 332 HG2 GLU 41 HG2 GLU 41 1.493 5.124 5.414 333 HG3 GLU 41 HG1 GLU 41 1.408 4.126 3.962 334 H GLN 42 H GLN 42 3.102 6.500 0.823 335 HA GLN 42 HA GLN 42 5.094 8.610 0.942 336 HB2 GLN 42 HB2 GLN 42 5.505 6.511 -0.268 337 HB3 GLN 42 HB1 GLN 42 4.052 6.750 -1.208 338 HG2 GLN 42 HG2 GLN 42 5.108 8.668 -2.322 339 HG3 GLN 42 HG1 GLN 42 6.574 8.385 -1.383 340 HE21 GLN 42 1HE2 GLN 42 6.358 5.471 -1.527 341 HE22 GLN 42 2HE2 GLN 42 6.782 5.054 -3.142 342 H GLY 43 H GLY 43 1.825 8.452 0.734 343 HA2 GLY 43 HA2 GLY 43 0.254 10.041 0.226 344 HA3 GLY 43 HA1 GLY 43 1.506 11.005 -0.566 345 H ARG 44 H ARG 44 2.274 10.340 -2.566 346 HA ARG 44 HA ARG 44 0.943 8.291 -4.051 347 HB2 ARG 44 HB2 ARG 44 0.264 9.816 -5.823 348 HB3 ARG 44 HB1 ARG 44 -0.540 10.244 -4.320 349 HG2 ARG 44 HG2 ARG 44 1.202 12.002 -3.986 350 HG3 ARG 44 HG1 ARG 44 1.788 11.634 -5.612 351 HD2 ARG 44 HD2 ARG 44 -0.936 12.488 -4.825 352 HD3 ARG 44 HD1 ARG 44 0.265 13.505 -5.641 353 HE ARG 44 HE ARG 44 0.099 11.608 -7.406 354 HH11 ARG 44 HH11 ARG 44 -2.650 12.952 -5.610 355 HH12 ARG 44 HH12 ARG 44 -3.781 12.614 -6.834 356 HH21 ARG 44 HH21 ARG 44 -1.451 11.103 -9.040 357 HH22 ARG 44 HH22 ARG 44 -3.083 11.515 -8.831 358 H GLY 45 H GLY 45 2.002 8.685 -6.437 359 HA2 GLY 45 HA2 GLY 45 4.824 8.612 -5.904 360 HA3 GLY 45 HA1 GLY 45 4.037 8.270 -7.442 361 H GLU 46 H GLU 46 4.468 10.995 -5.239 362 HA GLU 46 HA GLU 46 4.530 12.748 -7.526 363 HB2 GLU 46 HB2 GLU 46 4.540 14.601 -5.787 364 HB3 GLU 46 HB1 GLU 46 3.098 13.603 -5.847 365 HG2 GLU 46 HG2 GLU 46 3.863 12.360 -3.893 366 HG3 GLU 46 HG1 GLU 46 5.340 13.319 -3.852 367 H ASP 47 H ASP 47 6.412 12.003 -8.324 368 HA ASP 47 HA ASP 47 8.889 12.412 -6.855 369 HB2 ASP 47 HB2 ASP 47 8.718 10.483 -8.324 370 HB3 ASP 47 HB1 ASP 47 8.364 11.525 -9.696 371 H VAL 48 H VAL 48 7.070 13.828 -9.442 372 HA VAL 48 HA VAL 48 8.543 16.263 -9.088 373 HB VAL 48 HB VAL 48 9.664 15.353 -11.035 374 HG11 VAL 48 HG11 VAL 48 6.959 14.949 -12.294 375 HG12 VAL 48 HG12 VAL 48 8.047 13.687 -11.722 376 HG13 VAL 48 3HG1 VAL 48 8.513 14.697 -13.091 377 HG21 VAL 48 HG21 VAL 48 9.158 17.044 -12.748 378 HG22 VAL 48 HG22 VAL 48 9.190 17.744 -11.126 379 HG23 VAL 48 HG23 VAL 48 7.651 17.419 -11.913 380 H ASP 49 H ASP 49 7.029 17.425 -8.249 381 HA ASP 49 HA ASP 49 4.351 17.370 -9.393 382 HB2 ASP 49 HB2 ASP 49 4.449 17.120 -6.965 383 HB3 ASP 49 HB1 ASP 49 5.372 18.608 -6.822 Start of MODEL 14 1 H PCA 1 H PGL 1 -15.701 7.149 -3.299 2 HA PCA 1 HA PGL 1 -15.307 9.514 -2.386 3 HB2 PCA 1 HB1 PGL 1 -17.145 10.402 -1.387 4 HB3 PCA 1 HB2 PGL 1 -17.038 9.165 -0.104 5 HG2 PCA 1 HG1 PGL 1 -18.907 9.291 -2.331 6 HG3 PCA 1 HG2 PGL 1 -18.822 8.087 -1.000 7 H ARG 2 H ARG 2 -15.466 6.337 -1.275 8 HA ARG 2 HA ARG 2 -13.985 6.825 1.153 9 HB2 ARG 2 HB2 ARG 2 -14.631 4.234 -0.265 10 HB3 ARG 2 HB1 ARG 2 -13.879 4.359 1.315 11 HG2 ARG 2 HG2 ARG 2 -15.891 5.455 2.184 12 HG3 ARG 2 HG1 ARG 2 -16.648 5.305 0.599 13 HD2 ARG 2 HD2 ARG 2 -15.703 3.030 2.331 14 HD3 ARG 2 HD1 ARG 2 -17.377 3.540 2.132 15 HE ARG 2 HE ARG 2 -16.356 3.015 -0.393 16 HH11 ARG 2 HH11 ARG 2 -16.970 1.187 2.582 17 HH12 ARG 2 HH12 ARG 2 -17.347 -0.274 1.784 18 HH21 ARG 2 HH21 ARG 2 -16.819 0.977 -1.488 19 HH22 ARG 2 HH22 ARG 2 -17.255 -0.388 -0.581 20 H GLY 3 H GLY 3 -11.831 6.366 1.454 21 HA2 GLY 3 HA2 GLY 3 -10.284 5.587 -0.894 22 HA3 GLY 3 HA1 GLY 3 -9.925 7.129 -0.128 23 H SER 4 H SER 4 -10.911 4.251 1.583 24 HA SER 4 HA SER 4 -8.675 4.404 3.316 25 HB2 SER 4 HB2 SER 4 -10.691 3.515 4.228 26 HB3 SER 4 HB1 SER 4 -10.790 2.255 2.986 27 HG SER 4 HG SER 4 -9.742 2.067 5.333 28 HA PRO 5 HA PRO 5 -5.937 2.105 0.661 29 HB2 PRO 5 HB2 PRO 5 -3.806 2.111 2.342 30 HB3 PRO 5 HB1 PRO 5 -4.280 3.525 1.392 31 HG2 PRO 5 HG2 PRO 5 -4.807 2.914 4.261 32 HG3 PRO 5 HG1 PRO 5 -4.316 4.445 3.515 33 HD2 PRO 5 HD2 PRO 5 -6.870 3.894 4.228 34 HD3 PRO 5 HD1 PRO 5 -6.457 4.953 2.861 35 H ARG 6 H ARG 6 -6.825 1.353 3.955 36 HA ARG 6 HA ARG 6 -5.485 -1.170 3.743 37 HB2 ARG 6 HB2 ARG 6 -5.442 0.028 5.928 38 HB3 ARG 6 HB1 ARG 6 -7.174 -0.266 6.084 39 HG2 ARG 6 HG2 ARG 6 -6.831 -2.640 6.083 40 HG3 ARG 6 HG1 ARG 6 -5.116 -2.436 5.761 41 HD2 ARG 6 HD2 ARG 6 -4.885 -1.341 7.963 42 HD3 ARG 6 HD1 ARG 6 -6.599 -1.650 8.262 43 HE ARG 6 HE ARG 6 -5.608 -4.064 7.546 44 HH11 ARG 6 HH11 ARG 6 -4.866 -1.795 10.156 45 HH12 ARG 6 HH12 ARG 6 -4.217 -2.974 11.197 46 HH21 ARG 6 HH21 ARG 6 -4.739 -5.672 8.963 47 HH22 ARG 6 HH22 ARG 6 -4.169 -5.253 10.504 48 H ALA 7 H ALA 7 -8.683 0.068 3.384 49 HA ALA 7 HA ALA 7 -10.180 -2.278 3.554 50 HB1 ALA 7 HB1 ALA 7 -11.758 -1.199 2.030 51 HB2 ALA 7 HB2 ALA 7 -10.524 -0.023 1.578 52 HB3 ALA 7 HB3 ALA 7 -11.156 -0.044 3.222 53 H GLU 8 H GLU 8 -8.420 -0.905 0.831 54 HA GLU 8 HA GLU 8 -8.933 -2.930 -1.066 55 HB2 GLU 8 HB2 GLU 8 -6.480 -1.193 -0.852 56 HB3 GLU 8 HB1 GLU 8 -7.098 -1.963 -2.299 57 HG2 GLU 8 HG2 GLU 8 -9.087 -0.534 -2.182 58 HG3 GLU 8 HG1 GLU 8 -8.403 0.269 -0.767 59 H TYR 9 H TYR 9 -6.377 -2.366 1.257 60 HA TYR 9 HA TYR 9 -4.570 -4.389 0.609 61 HB2 TYR 9 HB2 TYR 9 -4.070 -2.495 2.039 62 HB3 TYR 9 HB1 TYR 9 -5.210 -3.082 3.239 63 HD1 TYR 9 HD1 TYR 9 -4.668 -5.081 4.566 64 HD2 TYR 9 HD2 TYR 9 -1.843 -3.314 1.934 65 HE1 TYR 9 HE1 TYR 9 -2.938 -6.252 5.720 66 HE2 TYR 9 HE2 TYR 9 -0.038 -4.474 3.057 67 HH TYR 9 HH TYR 9 0.405 -5.479 5.302 68 H GLU 10 H GLU 10 -7.192 -4.390 3.029 69 HA GLU 10 HA GLU 10 -6.789 -6.985 3.970 70 HB2 GLU 10 HB2 GLU 10 -9.412 -5.489 3.819 71 HB3 GLU 10 HB1 GLU 10 -9.016 -6.898 4.815 72 HG2 GLU 10 HG2 GLU 10 -7.671 -4.245 5.075 73 HG3 GLU 10 HG1 GLU 10 -9.066 -4.730 6.030 74 H VAL 11 H VAL 11 -8.992 -5.775 1.440 75 HA VAL 11 HA VAL 11 -10.108 -8.253 0.726 76 HB VAL 11 HB VAL 11 -9.671 -5.802 -1.019 77 HG11 VAL 11 HG11 VAL 11 -10.066 -7.788 -2.408 78 HG12 VAL 11 HG12 VAL 11 -11.451 -6.697 -2.455 79 HG13 VAL 11 3HG1 VAL 11 -11.513 -8.158 -1.470 80 HG21 VAL 11 HG21 VAL 11 -12.079 -6.731 0.532 81 HG22 VAL 11 HG22 VAL 11 -11.995 -5.308 -0.510 82 HG23 VAL 11 HG23 VAL 11 -11.023 -5.383 0.957 83 H CYS 12 H CYS 12 -7.275 -6.588 -0.426 84 HA CYS 12 HA CYS 12 -6.372 -8.158 -2.484 85 HB2 CYS 12 HB2 CYS 12 -5.345 -6.057 -1.825 86 HB3 CYS 12 HB1 CYS 12 -4.828 -6.757 -0.305 87 H ARG 13 H ARG 13 -5.684 -8.568 0.987 88 HA ARG 13 HA ARG 13 -4.290 -11.024 0.447 89 HB2 ARG 13 HB2 ARG 13 -3.826 -11.124 2.822 90 HB3 ARG 13 HB1 ARG 13 -3.498 -9.509 2.219 91 HG2 ARG 13 HG2 ARG 13 -5.721 -8.811 3.133 92 HG3 ARG 13 HG1 ARG 13 -5.846 -10.407 3.873 93 HD2 ARG 13 HD2 ARG 13 -3.744 -8.313 4.399 94 HD3 ARG 13 HD1 ARG 13 -5.003 -8.857 5.505 95 HE ARG 13 HE ARG 13 -3.552 -11.100 4.840 96 HH11 ARG 13 HH11 ARG 13 -2.961 -8.060 6.550 97 HH12 ARG 13 HH12 ARG 13 -1.603 -8.648 7.384 98 HH21 ARG 13 HH21 ARG 13 -1.697 -11.891 6.011 99 HH22 ARG 13 HH22 ARG 13 -0.871 -10.864 7.085 100 H LEU 14 H LEU 14 -7.457 -10.068 1.475 101 HA LEU 14 HA LEU 14 -8.397 -12.466 2.541 102 HB2 LEU 14 HB2 LEU 14 -9.589 -10.335 2.746 103 HB3 LEU 14 HB1 LEU 14 -9.895 -10.338 1.025 104 HG LEU 14 HG LEU 14 -11.358 -12.294 1.273 105 HD11 LEU 14 HD11 LEU 14 -10.812 -11.997 4.222 106 HD12 LEU 14 HD12 LEU 14 -10.307 -13.345 3.200 107 HD13 LEU 14 HD13 LEU 14 -12.019 -13.059 3.503 108 HD21 LEU 14 HD21 LEU 14 -12.029 -10.028 3.146 109 HD22 LEU 14 HD22 LEU 14 -13.182 -11.162 2.443 110 HD23 LEU 14 HD23 LEU 14 -12.299 -10.043 1.405 111 H ARG 15 H ARG 15 -8.468 -11.259 -0.803 112 HA ARG 15 HA ARG 15 -9.781 -13.377 -2.033 113 HB2 ARG 15 HB2 ARG 15 -7.450 -11.772 -3.095 114 HB3 ARG 15 HB1 ARG 15 -8.374 -12.900 -4.065 115 HG2 ARG 15 HG2 ARG 15 -10.379 -11.526 -3.717 116 HG3 ARG 15 HG1 ARG 15 -9.409 -10.382 -2.779 117 HD2 ARG 15 HD2 ARG 15 -7.979 -9.985 -4.710 118 HD3 ARG 15 HD1 ARG 15 -8.890 -11.162 -5.648 119 HE ARG 15 HE ARG 15 -10.697 -9.280 -4.743 120 HH11 ARG 15 HH11 ARG 15 -7.898 -9.345 -6.926 121 HH12 ARG 15 HH12 ARG 15 -8.470 -8.068 -7.902 122 HH21 ARG 15 HH21 ARG 15 -11.451 -7.526 -6.075 123 HH22 ARG 15 HH22 ARG 15 -10.503 -6.983 -7.382 124 H CYS 16 H CYS 16 -6.367 -13.036 -1.310 125 HA CYS 16 HA CYS 16 -5.633 -15.538 -2.355 126 HB2 CYS 16 HB2 CYS 16 -4.202 -13.741 -0.425 127 HB3 CYS 16 HB1 CYS 16 -3.497 -15.158 -1.198 128 H GLN 17 H GLN 17 -6.727 -14.534 0.843 129 HA GLN 17 HA GLN 17 -5.931 -16.982 2.064 130 HB2 GLN 17 HB2 GLN 17 -7.892 -14.893 2.999 131 HB3 GLN 17 HB1 GLN 17 -7.443 -16.306 3.938 132 HG2 GLN 17 HG2 GLN 17 -5.086 -15.531 3.861 133 HG3 GLN 17 HG1 GLN 17 -5.649 -14.058 3.071 134 HE21 GLN 17 1HE2 GLN 17 -6.878 -12.595 4.249 135 HE22 GLN 17 2HE2 GLN 17 -6.930 -12.620 5.970 136 H VAL 18 H VAL 18 -8.692 -15.969 0.304 137 HA VAL 18 HA VAL 18 -10.245 -18.265 1.065 138 HB VAL 18 HB VAL 18 -10.642 -16.338 -1.256 139 HG11 VAL 18 HG11 VAL 18 -12.938 -17.192 -1.346 140 HG12 VAL 18 HG12 VAL 18 -12.554 -18.354 -0.075 141 HG13 VAL 18 3HG1 VAL 18 -11.763 -18.476 -1.644 142 HG21 VAL 18 HG21 VAL 18 -12.396 -15.348 0.158 143 HG22 VAL 18 HG22 VAL 18 -10.793 -15.203 0.876 144 HG23 VAL 18 HG23 VAL 18 -11.918 -16.420 1.474 145 H ALA 19 H ALA 19 -8.401 -17.243 -1.757 146 HA ALA 19 HA ALA 19 -8.801 -19.582 -3.286 147 HB1 ALA 19 HB1 ALA 19 -6.993 -18.726 -4.692 148 HB2 ALA 19 HB2 ALA 19 -6.564 -17.565 -3.438 149 HB3 ALA 19 HB3 ALA 19 -8.120 -17.440 -4.256 150 H GLU 20 H GLU 20 -6.080 -18.561 -1.242 151 HA GLU 20 HA GLU 20 -4.918 -21.264 -1.435 152 HB2 GLU 20 HB2 GLU 20 -3.554 -18.614 -0.949 153 HB3 GLU 20 HB1 GLU 20 -2.765 -20.168 -1.083 154 HG2 GLU 20 HG2 GLU 20 -4.220 -18.722 -3.290 155 HG3 GLU 20 HG1 GLU 20 -2.474 -18.799 -3.081 156 H ARG 21 H ARG 21 -4.152 -22.096 0.588 157 HA ARG 21 HA ARG 21 -4.589 -20.301 2.837 158 HB2 ARG 21 HB2 ARG 21 -5.255 -22.140 4.281 159 HB3 ARG 21 HB1 ARG 21 -6.312 -22.042 2.893 160 HG2 ARG 21 HG2 ARG 21 -5.225 -23.971 1.906 161 HG3 ARG 21 HG1 ARG 21 -4.088 -24.038 3.261 162 HD2 ARG 21 HD2 ARG 21 -7.086 -24.353 3.408 163 HD3 ARG 21 HD1 ARG 21 -5.886 -25.627 3.642 164 HE ARG 21 HE ARG 21 -5.103 -24.017 5.521 165 HH11 ARG 21 HH11 ARG 21 -8.444 -24.943 4.772 166 HH12 ARG 21 HH12 ARG 21 -9.057 -24.502 6.296 167 HH21 ARG 21 HH21 ARG 21 -5.963 -23.414 7.621 168 HH22 ARG 21 HH22 ARG 21 -7.619 -23.643 7.954 169 H GLY 22 H GLY 22 -2.327 -21.129 1.079 170 HA2 GLY 22 HA2 GLY 22 -0.439 -22.230 2.966 171 HA3 GLY 22 HA1 GLY 22 -0.119 -21.742 1.304 172 H VAL 23 H VAL 23 1.134 -21.099 3.959 173 HA VAL 23 HA VAL 23 0.545 -18.479 4.757 174 HB VAL 23 HB VAL 23 3.207 -19.885 5.058 175 HG11 VAL 23 HG11 VAL 23 3.284 -17.543 5.633 176 HG12 VAL 23 HG12 VAL 23 3.424 -18.535 7.084 177 HG13 VAL 23 3HG1 VAL 23 1.897 -17.740 6.702 178 HG21 VAL 23 HG21 VAL 23 2.378 -20.737 7.199 179 HG22 VAL 23 HG22 VAL 23 1.419 -21.352 5.852 180 HG23 VAL 23 HG23 VAL 23 0.793 -20.047 6.860 181 H GLU 24 H GLU 24 3.177 -19.698 2.704 182 HA GLU 24 HA GLU 24 4.397 -17.210 2.243 183 HB2 GLU 24 HB2 GLU 24 4.450 -19.716 0.584 184 HB3 GLU 24 HB1 GLU 24 5.486 -18.325 0.305 185 HG2 GLU 24 HG2 GLU 24 5.412 -19.954 2.823 186 HG3 GLU 24 HG1 GLU 24 6.598 -20.134 1.533 187 H GLN 25 H GLN 25 1.934 -18.935 0.429 188 HA GLN 25 HA GLN 25 1.820 -17.232 -1.807 189 HB2 GLN 25 HB2 GLN 25 -0.376 -18.875 -0.546 190 HB3 GLN 25 HB1 GLN 25 -0.516 -18.069 -2.098 191 HG2 GLN 25 HG2 GLN 25 1.450 -20.249 -1.416 192 HG3 GLN 25 HG1 GLN 25 -0.028 -20.433 -2.360 193 HE21 GLN 25 1HE2 GLN 25 3.230 -19.314 -2.338 194 HE22 GLN 25 2HE2 GLN 25 3.335 -18.986 -4.031 195 H GLN 26 H GLN 26 0.023 -17.133 1.225 196 HA GLN 26 HA GLN 26 -1.516 -14.807 0.549 197 HB2 GLN 26 HB2 GLN 26 -0.873 -15.941 3.277 198 HB3 GLN 26 HB1 GLN 26 -2.198 -14.856 2.873 199 HG2 GLN 26 HG2 GLN 26 -3.259 -16.561 1.546 200 HG3 GLN 26 HG1 GLN 26 -1.889 -17.642 1.781 201 HE21 GLN 26 1HE2 GLN 26 -4.611 -18.183 2.412 202 HE22 GLN 26 2HE2 GLN 26 -4.707 -18.388 4.119 203 H ARG 27 H ARG 27 1.537 -15.376 2.173 204 HA ARG 27 HA ARG 27 1.991 -12.782 3.080 205 HB2 ARG 27 HB2 ARG 27 3.885 -14.978 2.322 206 HB3 ARG 27 HB1 ARG 27 4.460 -13.409 2.862 207 HG2 ARG 27 HG2 ARG 27 3.273 -13.682 4.950 208 HG3 ARG 27 HG1 ARG 27 2.682 -15.258 4.418 209 HD2 ARG 27 HD2 ARG 27 4.893 -16.144 4.348 210 HD3 ARG 27 HD1 ARG 27 5.596 -14.547 4.608 211 HE ARG 27 HE ARG 27 4.047 -14.880 6.754 212 HH11 ARG 27 HH11 ARG 27 6.373 -17.147 5.310 213 HH12 ARG 27 HH12 ARG 27 7.051 -17.622 6.784 214 HH21 ARG 27 HH21 ARG 27 4.936 -15.587 8.807 215 HH22 ARG 27 HH22 ARG 27 6.198 -16.720 8.855 216 H LYS 28 H LYS 28 2.800 -14.294 -0.004 217 HA LYS 28 HA LYS 28 4.141 -12.065 -1.059 218 HB2 LYS 28 HB2 LYS 28 2.612 -14.212 -2.543 219 HB3 LYS 28 HB1 LYS 28 3.730 -13.071 -3.286 220 HG2 LYS 28 HG2 LYS 28 5.543 -13.964 -1.897 221 HG3 LYS 28 HG1 LYS 28 4.420 -15.130 -1.207 222 HD2 LYS 28 HD2 LYS 28 4.059 -16.074 -3.435 223 HD3 LYS 28 HD1 LYS 28 5.219 -14.921 -4.105 224 HE2 LYS 28 HE2 LYS 28 6.939 -15.846 -2.565 225 HE3 LYS 28 HE1 LYS 28 5.772 -17.062 -2.054 226 HZ1 LYS 28 HZ1 LYS 28 6.808 -16.696 -4.802 227 HZ2 LYS 28 HZ2 LYS 28 5.697 -17.882 -4.341 228 HZ3 LYS 28 HZ3 LYS 28 7.264 -17.912 -3.731 229 H CYS 29 H CYS 29 0.801 -12.934 -0.953 230 HA CYS 29 HA CYS 29 -0.221 -10.859 -2.535 231 HB2 CYS 29 HB2 CYS 29 -1.401 -12.532 -0.360 232 HB3 CYS 29 HB1 CYS 29 -2.374 -11.395 -1.263 233 H GLU 30 H GLU 30 0.284 -11.062 1.029 234 HA GLU 30 HA GLU 30 -0.827 -8.516 1.468 235 HB2 GLU 30 HB2 GLU 30 0.031 -8.626 3.720 236 HB3 GLU 30 HB1 GLU 30 -0.496 -10.241 3.294 237 HG2 GLU 30 HG2 GLU 30 1.856 -10.849 2.847 238 HG3 GLU 30 HG1 GLU 30 2.338 -9.239 3.339 239 H GLN 31 H GLN 31 2.412 -9.632 0.727 240 HA GLN 31 HA GLN 31 3.706 -7.210 1.201 241 HB2 GLN 31 HB2 GLN 31 4.527 -9.459 -0.624 242 HB3 GLN 31 HB1 GLN 31 5.551 -8.081 -0.245 243 HG2 GLN 31 HG2 GLN 31 4.530 -10.183 1.659 244 HG3 GLN 31 HG1 GLN 31 6.195 -9.927 1.140 245 HE21 GLN 31 1HE2 GLN 31 6.012 -7.016 1.348 246 HE22 GLN 31 2HE2 GLN 31 5.935 -6.643 3.028 247 H VAL 32 H VAL 32 2.346 -8.446 -1.837 248 HA VAL 32 HA VAL 32 3.243 -6.375 -3.498 249 HB VAL 32 HB VAL 32 0.655 -7.966 -3.729 250 HG11 VAL 32 HG11 VAL 32 0.489 -5.924 -5.063 251 HG12 VAL 32 HG12 VAL 32 0.646 -7.338 -6.105 252 HG13 VAL 32 3HG1 VAL 32 2.035 -6.288 -5.831 253 HG21 VAL 32 HG21 VAL 32 3.343 -8.327 -5.039 254 HG22 VAL 32 HG22 VAL 32 1.897 -9.265 -5.397 255 HG23 VAL 32 HG23 VAL 32 2.632 -9.357 -3.796 256 H CYS 33 H CYS 33 0.377 -6.534 -1.492 257 HA CYS 33 HA CYS 33 -0.404 -3.917 -2.330 258 HB2 CYS 33 HB2 CYS 33 -1.618 -5.877 -0.421 259 HB3 CYS 33 HB1 CYS 33 -2.272 -4.252 -0.621 260 H GLU 34 H GLU 34 1.305 -5.245 0.397 261 HA GLU 34 HA GLU 34 1.203 -2.992 2.082 262 HB2 GLU 34 HB2 GLU 34 2.017 -5.164 2.878 263 HB3 GLU 34 HB1 GLU 34 3.353 -5.093 1.742 264 HG2 GLU 34 HG2 GLU 34 4.269 -3.167 2.920 265 HG3 GLU 34 HG1 GLU 34 2.918 -3.220 4.048 266 H GLU 35 H GLU 35 3.355 -3.944 -0.523 267 HA GLU 35 HA GLU 35 5.168 -1.807 -0.223 268 HB2 GLU 35 HB2 GLU 35 4.617 -3.492 -2.660 269 HB3 GLU 35 HB1 GLU 35 5.993 -2.413 -2.459 270 HG2 GLU 35 HG2 GLU 35 6.681 -3.737 -0.492 271 HG3 GLU 35 HG1 GLU 35 5.375 -4.868 -0.840 272 H ARG 36 H ARG 36 2.156 -2.110 -1.862 273 HA ARG 36 HA ARG 36 2.439 0.352 -3.326 274 HB2 ARG 36 HB2 ARG 36 0.860 -1.494 -4.006 275 HB3 ARG 36 HB1 ARG 36 -0.125 -1.100 -2.605 276 HG2 ARG 36 HG2 ARG 36 -0.512 1.142 -3.490 277 HG3 ARG 36 HG1 ARG 36 0.495 0.768 -4.886 278 HD2 ARG 36 HD2 ARG 36 -1.734 0.512 -5.602 279 HD3 ARG 36 HD1 ARG 36 -1.101 -1.114 -5.381 280 HE ARG 36 HE ARG 36 -2.533 -0.016 -3.126 281 HH11 ARG 36 HH11 ARG 36 -2.693 -2.065 -5.997 282 HH12 ARG 36 HH12 ARG 36 -4.222 -2.711 -5.677 283 HH21 ARG 36 HH21 ARG 36 -4.770 -0.871 -2.685 284 HH22 ARG 36 HH22 ARG 36 -5.403 -2.031 -3.743 285 H LEU 37 H LEU 37 1.152 -0.699 -0.259 286 HA LEU 37 HA LEU 37 -0.086 1.750 0.337 287 HB2 LEU 37 HB2 LEU 37 0.636 -0.536 2.084 288 HB3 LEU 37 HB1 LEU 37 -0.131 0.893 2.716 289 HG LEU 37 HG LEU 37 -1.229 -1.296 1.066 290 HD11 LEU 37 HD11 LEU 37 -1.591 -1.222 3.394 291 HD12 LEU 37 HD12 LEU 37 -3.135 -0.838 2.578 292 HD13 LEU 37 HD13 LEU 37 -2.140 0.448 3.276 293 HD21 LEU 37 HD21 LEU 37 -3.152 0.104 0.374 294 HD22 LEU 37 HD22 LEU 37 -1.654 0.573 -0.417 295 HD23 LEU 37 HD23 LEU 37 -2.282 1.544 0.920 296 H ARG 38 H ARG 38 3.128 0.552 0.901 297 HA ARG 38 HA ARG 38 4.107 2.254 2.890 298 HB2 ARG 38 HB2 ARG 38 5.531 1.704 0.307 299 HB3 ARG 38 HB1 ARG 38 6.274 2.164 1.819 300 HG2 ARG 38 HG2 ARG 38 5.637 0.010 2.766 301 HG3 ARG 38 HG1 ARG 38 4.910 -0.443 1.223 302 HD2 ARG 38 HD2 ARG 38 7.814 0.180 1.768 303 HD3 ARG 38 HD1 ARG 38 7.128 -1.383 1.325 304 HE ARG 38 HE ARG 38 6.820 0.827 -0.576 305 HH11 ARG 38 HH11 ARG 38 8.529 -2.179 0.228 306 HH12 ARG 38 HH12 ARG 38 9.158 -2.378 -1.332 307 HH21 ARG 38 HH21 ARG 38 7.696 0.541 -2.698 308 HH22 ARG 38 HH22 ARG 38 8.658 -0.806 -3.024 309 H GLU 39 H GLU 39 3.718 2.735 -0.515 310 HA GLU 39 HA GLU 39 4.894 5.290 -0.742 311 HB2 GLU 39 HB2 GLU 39 2.882 4.092 -2.619 312 HB3 GLU 39 HB1 GLU 39 4.210 5.177 -2.990 313 HG2 GLU 39 HG2 GLU 39 4.410 2.270 -2.216 314 HG3 GLU 39 HG1 GLU 39 4.721 2.969 -3.797 315 H ARG 40 H ARG 40 1.700 4.138 0.087 316 HA ARG 40 HA ARG 40 0.545 6.715 -0.528 317 HB2 ARG 40 HB2 ARG 40 -0.499 4.513 -1.154 318 HB3 ARG 40 HB1 ARG 40 -0.820 4.284 0.556 319 HG2 ARG 40 HG2 ARG 40 -2.189 6.259 0.605 320 HG3 ARG 40 HG1 ARG 40 -1.808 6.589 -1.088 321 HD2 ARG 40 HD2 ARG 40 -3.224 4.165 -0.031 322 HD3 ARG 40 HD1 ARG 40 -3.964 5.530 -0.887 323 HE ARG 40 HE ARG 40 -2.022 4.583 -2.553 324 HH11 ARG 40 HH11 ARG 40 -4.938 3.280 -1.091 325 HH12 ARG 40 HH12 ARG 40 -5.223 2.097 -2.280 326 HH21 ARG 40 HH21 ARG 40 -2.354 3.056 -4.213 327 HH22 ARG 40 HH22 ARG 40 -3.714 2.022 -4.185 328 H GLU 41 H GLU 41 1.403 4.710 2.215 329 HA GLU 41 HA GLU 41 0.103 6.499 4.037 330 HB2 GLU 41 HB2 GLU 41 1.038 5.119 5.834 331 HB3 GLU 41 HB1 GLU 41 0.223 4.141 4.631 332 HG2 GLU 41 HG2 GLU 41 2.410 3.553 3.671 333 HG3 GLU 41 HG1 GLU 41 3.190 4.493 4.944 334 H GLN 42 H GLN 42 3.389 5.997 2.888 335 HA GLN 42 HA GLN 42 4.273 8.190 4.576 336 HB2 GLN 42 HB2 GLN 42 5.813 6.458 2.627 337 HB3 GLN 42 HB1 GLN 42 6.524 7.700 3.650 338 HG2 GLN 42 HG2 GLN 42 5.144 5.186 4.574 339 HG3 GLN 42 HG1 GLN 42 6.871 5.515 4.623 340 HE21 GLN 42 1HE2 GLN 42 6.609 8.260 5.522 341 HE22 GLN 42 2HE2 GLN 42 6.070 8.205 7.150 342 H GLY 43 H GLY 43 2.494 8.108 2.115 343 HA2 GLY 43 HA2 GLY 43 3.580 10.571 0.959 344 HA3 GLY 43 HA1 GLY 43 2.908 9.303 -0.076 345 H ARG 44 H ARG 44 1.734 10.012 3.078 346 HA ARG 44 HA ARG 44 -0.937 10.222 2.165 347 HB2 ARG 44 HB2 ARG 44 -0.242 9.239 4.349 348 HB3 ARG 44 HB1 ARG 44 0.231 10.843 4.882 349 HG2 ARG 44 HG2 ARG 44 -1.910 10.325 5.797 350 HG3 ARG 44 HG1 ARG 44 -2.116 11.577 4.566 351 HD2 ARG 44 HD2 ARG 44 -2.710 9.792 2.949 352 HD3 ARG 44 HD1 ARG 44 -2.606 8.640 4.279 353 HE ARG 44 HE ARG 44 -4.377 10.873 4.673 354 HH11 ARG 44 HH11 ARG 44 -4.108 7.472 3.673 355 HH12 ARG 44 HH12 ARG 44 -5.770 7.167 3.876 356 HH21 ARG 44 HH21 ARG 44 -6.606 10.416 4.932 357 HH22 ARG 44 HH22 ARG 44 -7.233 8.862 4.605 358 H GLY 45 H GLY 45 1.413 12.399 3.544 359 HA2 GLY 45 HA2 GLY 45 0.913 14.629 2.094 360 HA3 GLY 45 HA1 GLY 45 -0.275 14.705 3.394 361 H GLU 46 H GLU 46 3.103 14.044 2.838 362 HA GLU 46 HA GLU 46 3.741 14.475 5.563 363 HB2 GLU 46 HB2 GLU 46 5.703 14.341 3.287 364 HB3 GLU 46 HB1 GLU 46 5.994 13.990 4.980 365 HG2 GLU 46 HG2 GLU 46 4.390 12.352 3.027 366 HG3 GLU 46 HG1 GLU 46 5.896 11.914 3.822 367 H ASP 47 H ASP 47 3.556 16.421 2.818 368 HA ASP 47 HA ASP 47 4.820 18.609 4.285 369 HB2 ASP 47 HB2 ASP 47 4.349 18.304 1.324 370 HB3 ASP 47 HB1 ASP 47 4.728 19.862 2.052 371 H VAL 48 H VAL 48 1.929 17.885 2.417 372 HA VAL 48 HA VAL 48 0.658 19.965 4.008 373 HB VAL 48 HB VAL 48 -1.085 20.205 2.192 374 HG11 VAL 48 HG11 VAL 48 0.311 21.600 0.731 375 HG12 VAL 48 HG12 VAL 48 1.755 20.863 1.425 376 HG13 VAL 48 3HG1 VAL 48 0.691 21.841 2.436 377 HG21 VAL 48 HG21 VAL 48 -0.518 19.456 -0.080 378 HG22 VAL 48 HG22 VAL 48 -0.710 18.089 1.020 379 HG23 VAL 48 HG23 VAL 48 0.904 18.626 0.553 380 H ASP 49 H ASP 49 -0.531 19.223 5.539 381 HA ASP 49 HA ASP 49 -2.008 16.748 5.061 382 HB2 ASP 49 HB2 ASP 49 -0.192 16.360 6.685 383 HB3 ASP 49 HB1 ASP 49 -0.816 17.661 7.694 Start of MODEL 15 1 H PCA 1 H PGL 1 -16.409 0.537 3.574 2 HA PCA 1 HA PGL 1 -15.201 2.786 2.978 3 HB2 PCA 1 HB1 PGL 1 -13.275 3.084 4.150 4 HB3 PCA 1 HB2 PGL 1 -12.633 1.536 3.527 5 HG2 PCA 1 HG1 PGL 1 -13.714 2.080 6.161 6 HG3 PCA 1 HG2 PGL 1 -13.091 0.525 5.509 7 H ARG 2 H ARG 2 -15.009 2.797 0.892 8 HA ARG 2 HA ARG 2 -14.007 0.396 -0.469 9 HB2 ARG 2 HB2 ARG 2 -15.807 2.557 -1.581 10 HB3 ARG 2 HB1 ARG 2 -15.282 1.110 -2.413 11 HG2 ARG 2 HG2 ARG 2 -16.552 -0.272 -0.878 12 HG3 ARG 2 HG1 ARG 2 -17.051 1.164 0.023 13 HD2 ARG 2 HD2 ARG 2 -17.693 0.521 -2.851 14 HD3 ARG 2 HD1 ARG 2 -18.810 0.470 -1.487 15 HE ARG 2 HE ARG 2 -17.699 3.006 -1.588 16 HH11 ARG 2 HH11 ARG 2 -19.932 1.012 -3.461 17 HH12 ARG 2 HH12 ARG 2 -20.703 2.313 -4.232 18 HH21 ARG 2 HH21 ARG 2 -18.717 4.823 -2.665 19 HH22 ARG 2 HH22 ARG 2 -20.003 4.551 -3.757 20 H GLY 3 H GLY 3 -12.237 0.659 -1.718 21 HA2 GLY 3 HA2 GLY 3 -10.601 1.684 -2.950 22 HA3 GLY 3 HA1 GLY 3 -11.523 3.177 -2.873 23 H SER 4 H SER 4 -11.115 2.085 0.207 24 HA SER 4 HA SER 4 -9.045 4.024 0.656 25 HB2 SER 4 HB2 SER 4 -10.731 2.431 2.591 26 HB3 SER 4 HB1 SER 4 -9.641 3.756 3.028 27 HG SER 4 HG SER 4 -10.882 4.952 1.398 28 HA PRO 5 HA PRO 5 -5.567 1.384 0.477 29 HB2 PRO 5 HB2 PRO 5 -4.375 2.428 2.839 30 HB3 PRO 5 HB1 PRO 5 -3.977 2.816 1.175 31 HG2 PRO 5 HG2 PRO 5 -5.629 4.292 3.109 32 HG3 PRO 5 HG1 PRO 5 -4.838 4.874 1.642 33 HD2 PRO 5 HD2 PRO 5 -7.507 4.589 1.874 34 HD3 PRO 5 HD1 PRO 5 -6.644 4.403 0.334 35 H ARG 6 H ARG 6 -6.590 1.841 3.858 36 HA ARG 6 HA ARG 6 -5.387 -0.535 4.810 37 HB2 ARG 6 HB2 ARG 6 -5.881 1.303 6.295 38 HB3 ARG 6 HB1 ARG 6 -7.591 1.181 5.948 39 HG2 ARG 6 HG2 ARG 6 -7.715 -0.929 7.093 40 HG3 ARG 6 HG1 ARG 6 -5.969 -0.921 7.359 41 HD2 ARG 6 HD2 ARG 6 -7.896 1.160 8.386 42 HD3 ARG 6 HD1 ARG 6 -7.243 -0.164 9.346 43 HE ARG 6 HE ARG 6 -5.004 0.876 8.627 44 HH11 ARG 6 HH11 ARG 6 -7.910 2.772 9.363 45 HH12 ARG 6 HH12 ARG 6 -7.070 4.066 10.072 46 HH21 ARG 6 HH21 ARG 6 -3.844 2.691 9.600 47 HH22 ARG 6 HH22 ARG 6 -4.700 4.030 10.168 48 H ALA 7 H ALA 7 -8.701 0.177 3.866 49 HA ALA 7 HA ALA 7 -9.736 -2.374 4.428 50 HB1 ALA 7 HB1 ALA 7 -11.169 -0.418 4.097 51 HB2 ALA 7 HB2 ALA 7 -11.610 -1.715 2.986 52 HB3 ALA 7 HB3 ALA 7 -10.674 -0.336 2.407 53 H GLU 8 H GLU 8 -8.474 -0.933 1.427 54 HA GLU 8 HA GLU 8 -8.871 -3.213 -0.165 55 HB2 GLU 8 HB2 GLU 8 -6.891 -0.973 -0.512 56 HB3 GLU 8 HB1 GLU 8 -7.137 -2.246 -1.690 57 HG2 GLU 8 HG2 GLU 8 -9.583 -1.499 -1.705 58 HG3 GLU 8 HG1 GLU 8 -8.997 -0.049 -0.883 59 H TYR 9 H TYR 9 -6.279 -2.328 1.968 60 HA TYR 9 HA TYR 9 -4.367 -4.197 1.171 61 HB2 TYR 9 HB2 TYR 9 -3.841 -2.441 2.781 62 HB3 TYR 9 HB1 TYR 9 -4.982 -3.122 3.929 63 HD1 TYR 9 HD1 TYR 9 -4.221 -4.564 5.547 64 HD2 TYR 9 HD2 TYR 9 -1.896 -4.027 2.041 65 HE1 TYR 9 HE1 TYR 9 -2.475 -5.970 6.517 66 HE2 TYR 9 HE2 TYR 9 -0.114 -5.414 2.984 67 HH TYR 9 HH TYR 9 0.709 -6.168 5.135 68 H GLU 10 H GLU 10 -6.952 -4.437 3.566 69 HA GLU 10 HA GLU 10 -6.371 -7.110 4.240 70 HB2 GLU 10 HB2 GLU 10 -9.003 -5.693 4.570 71 HB3 GLU 10 HB1 GLU 10 -8.400 -7.094 5.460 72 HG2 GLU 10 HG2 GLU 10 -6.640 -5.697 6.424 73 HG3 GLU 10 HG1 GLU 10 -7.322 -4.299 5.594 74 H VAL 11 H VAL 11 -8.666 -5.608 2.014 75 HA VAL 11 HA VAL 11 -9.994 -7.947 1.192 76 HB VAL 11 HB VAL 11 -9.505 -5.404 -0.407 77 HG11 VAL 11 HG11 VAL 11 -10.087 -7.256 -1.905 78 HG12 VAL 11 HG12 VAL 11 -11.410 -6.095 -1.800 79 HG13 VAL 11 3HG1 VAL 11 -11.501 -7.619 -0.917 80 HG21 VAL 11 HG21 VAL 11 -11.888 -6.300 1.209 81 HG22 VAL 11 HG22 VAL 11 -11.783 -4.819 0.254 82 HG23 VAL 11 HG23 VAL 11 -10.741 -5.039 1.661 83 H CYS 12 H CYS 12 -7.114 -6.376 -0.106 84 HA CYS 12 HA CYS 12 -6.600 -8.029 -2.280 85 HB2 CYS 12 HB2 CYS 12 -5.430 -5.877 -1.712 86 HB3 CYS 12 HB1 CYS 12 -4.575 -6.731 -0.444 87 H ARG 13 H ARG 13 -5.713 -8.410 1.120 88 HA ARG 13 HA ARG 13 -4.213 -10.833 0.789 89 HB2 ARG 13 HB2 ARG 13 -5.644 -9.790 3.240 90 HB3 ARG 13 HB1 ARG 13 -4.409 -11.039 3.228 91 HG2 ARG 13 HG2 ARG 13 -2.738 -9.431 2.568 92 HG3 ARG 13 HG1 ARG 13 -3.968 -8.178 2.399 93 HD2 ARG 13 HD2 ARG 13 -2.853 -7.866 4.501 94 HD3 ARG 13 HD1 ARG 13 -4.490 -8.431 4.813 95 HE ARG 13 HE ARG 13 -2.091 -10.141 4.954 96 HH11 ARG 13 HH11 ARG 13 -5.359 -9.358 6.156 97 HH12 ARG 13 HH12 ARG 13 -5.249 -10.402 7.467 98 HH21 ARG 13 HH21 ARG 13 -1.963 -11.524 6.675 99 HH22 ARG 13 HH22 ARG 13 -3.253 -11.703 7.805 100 H LEU 14 H LEU 14 -7.521 -10.048 1.708 101 HA LEU 14 HA LEU 14 -8.519 -12.544 2.343 102 HB2 LEU 14 HB2 LEU 14 -9.698 -10.448 2.756 103 HB3 LEU 14 HB1 LEU 14 -9.914 -10.215 1.037 104 HG LEU 14 HG LEU 14 -11.368 -12.225 0.975 105 HD11 LEU 14 HD11 LEU 14 -10.488 -13.417 2.892 106 HD12 LEU 14 HD12 LEU 14 -12.219 -13.140 3.070 107 HD13 LEU 14 HD13 LEU 14 -11.072 -12.150 3.971 108 HD21 LEU 14 HD21 LEU 14 -12.336 -9.998 1.169 109 HD22 LEU 14 HD22 LEU 14 -12.200 -10.081 2.926 110 HD23 LEU 14 HD23 LEU 14 -13.287 -11.176 2.075 111 H ARG 15 H ARG 15 -8.377 -10.952 -0.810 112 HA ARG 15 HA ARG 15 -9.758 -12.842 -2.328 113 HB2 ARG 15 HB2 ARG 15 -7.397 -11.187 -3.208 114 HB3 ARG 15 HB1 ARG 15 -8.503 -12.014 -4.289 115 HG2 ARG 15 HG2 ARG 15 -10.336 -10.589 -3.409 116 HG3 ARG 15 HG1 ARG 15 -9.139 -9.722 -2.446 117 HD2 ARG 15 HD2 ARG 15 -9.261 -9.913 -5.453 118 HD3 ARG 15 HD1 ARG 15 -9.573 -8.486 -4.463 119 HE ARG 15 HE ARG 15 -6.944 -9.683 -4.230 120 HH11 ARG 15 HH11 ARG 15 -8.884 -7.183 -5.815 121 HH12 ARG 15 HH12 ARG 15 -7.558 -6.203 -6.212 122 HH21 ARG 15 HH21 ARG 15 -5.133 -8.416 -4.845 123 HH22 ARG 15 HH22 ARG 15 -5.336 -6.947 -5.682 124 H CYS 16 H CYS 16 -6.307 -12.691 -1.575 125 HA CYS 16 HA CYS 16 -5.669 -15.041 -2.998 126 HB2 CYS 16 HB2 CYS 16 -4.194 -13.474 -0.915 127 HB3 CYS 16 HB1 CYS 16 -3.523 -14.937 -1.611 128 H GLN 17 H GLN 17 -6.697 -14.457 0.292 129 HA GLN 17 HA GLN 17 -5.990 -16.969 1.369 130 HB2 GLN 17 HB2 GLN 17 -8.232 -15.105 2.149 131 HB3 GLN 17 HB1 GLN 17 -7.742 -16.506 3.086 132 HG2 GLN 17 HG2 GLN 17 -5.512 -15.501 3.375 133 HG3 GLN 17 HG1 GLN 17 -6.059 -14.091 2.476 134 HE21 GLN 17 1HE2 GLN 17 -8.740 -14.141 3.684 135 HE22 GLN 17 2HE2 GLN 17 -8.521 -13.577 5.296 136 H VAL 18 H VAL 18 -8.697 -15.902 -0.489 137 HA VAL 18 HA VAL 18 -10.154 -18.366 -0.136 138 HB VAL 18 HB VAL 18 -10.672 -16.085 -2.074 139 HG11 VAL 18 HG11 VAL 18 -11.795 -18.136 -2.750 140 HG12 VAL 18 HG12 VAL 18 -12.965 -16.947 -2.176 141 HG13 VAL 18 3HG1 VAL 18 -12.499 -18.296 -1.141 142 HG21 VAL 18 HG21 VAL 18 -11.853 -16.593 0.651 143 HG22 VAL 18 HG22 VAL 18 -12.360 -15.325 -0.465 144 HG23 VAL 18 HG23 VAL 18 -10.736 -15.297 0.224 145 H ALA 19 H ALA 19 -7.857 -17.028 -2.355 146 HA ALA 19 HA ALA 19 -8.455 -18.877 -4.479 147 HB1 ALA 19 HB1 ALA 19 -6.571 -17.872 -5.632 148 HB2 ALA 19 HB2 ALA 19 -6.099 -17.039 -4.151 149 HB3 ALA 19 HB3 ALA 19 -7.616 -16.624 -4.949 150 H GLU 20 H GLU 20 -5.700 -18.481 -2.216 151 HA GLU 20 HA GLU 20 -5.218 -21.342 -2.495 152 HB2 GLU 20 HB2 GLU 20 -3.055 -19.215 -2.593 153 HB3 GLU 20 HB1 GLU 20 -2.757 -20.932 -2.429 154 HG2 GLU 20 HG2 GLU 20 -3.730 -21.315 -4.644 155 HG3 GLU 20 HG1 GLU 20 -4.032 -19.587 -4.805 156 H ARG 21 H ARG 21 -4.483 -22.274 -0.607 157 HA ARG 21 HA ARG 21 -4.732 -20.527 1.730 158 HB2 ARG 21 HB2 ARG 21 -4.987 -23.518 1.488 159 HB3 ARG 21 HB1 ARG 21 -5.086 -22.636 3.004 160 HG2 ARG 21 HG2 ARG 21 -7.049 -21.439 2.185 161 HG3 ARG 21 HG1 ARG 21 -6.944 -22.319 0.658 162 HD2 ARG 21 HD2 ARG 21 -8.604 -23.317 2.150 163 HD3 ARG 21 HD1 ARG 21 -7.266 -24.419 1.832 164 HE ARG 21 HE ARG 21 -6.895 -22.862 4.202 165 HH11 ARG 21 HH11 ARG 21 -8.407 -25.818 2.942 166 HH12 ARG 21 HH12 ARG 21 -8.457 -26.584 4.461 167 HH21 ARG 21 HH21 ARG 21 -6.931 -23.954 6.279 168 HH22 ARG 21 HH22 ARG 21 -7.594 -25.523 6.366 169 H GLY 22 H GLY 22 -2.383 -21.373 -0.081 170 HA2 GLY 22 HA2 GLY 22 -0.535 -22.625 1.731 171 HA3 GLY 22 HA1 GLY 22 -0.135 -21.904 0.175 172 H VAL 23 H VAL 23 0.979 -21.731 2.990 173 HA VAL 23 HA VAL 23 0.513 -19.172 4.054 174 HB VAL 23 HB VAL 23 2.939 -20.959 4.393 175 HG11 VAL 23 HG11 VAL 23 3.357 -19.701 6.461 176 HG12 VAL 23 HG12 VAL 23 2.025 -18.616 6.064 177 HG13 VAL 23 3HG1 VAL 23 3.457 -18.662 5.039 178 HG21 VAL 23 HG21 VAL 23 0.462 -20.648 6.089 179 HG22 VAL 23 HG22 VAL 23 1.865 -21.631 6.496 180 HG23 VAL 23 HG23 VAL 23 0.877 -22.045 5.094 181 H GLU 24 H GLU 24 3.035 -20.371 1.910 182 HA GLU 24 HA GLU 24 4.432 -17.894 1.847 183 HB2 GLU 24 HB2 GLU 24 4.575 -20.234 -0.056 184 HB3 GLU 24 HB1 GLU 24 5.675 -18.868 -0.043 185 HG2 GLU 24 HG2 GLU 24 6.373 -19.452 2.225 186 HG3 GLU 24 HG1 GLU 24 5.290 -20.840 2.189 187 H GLN 25 H GLN 25 2.045 -19.433 -0.162 188 HA GLN 25 HA GLN 25 2.072 -17.623 -2.308 189 HB2 GLN 25 HB2 GLN 25 -0.200 -19.272 -1.223 190 HB3 GLN 25 HB1 GLN 25 -0.254 -18.390 -2.743 191 HG2 GLN 25 HG2 GLN 25 1.637 -20.616 -2.051 192 HG3 GLN 25 HG1 GLN 25 0.227 -20.720 -3.108 193 HE21 GLN 25 1HE2 GLN 25 0.292 -19.691 -5.103 194 HE22 GLN 25 2HE2 GLN 25 1.786 -19.257 -5.861 195 H GLN 26 H GLN 26 0.062 -17.637 0.607 196 HA GLN 26 HA GLN 26 -1.263 -15.208 -0.075 197 HB2 GLN 26 HB2 GLN 26 -0.920 -16.418 2.665 198 HB3 GLN 26 HB1 GLN 26 -2.133 -15.245 2.169 199 HG2 GLN 26 HG2 GLN 26 -3.122 -16.907 0.677 200 HG3 GLN 26 HG1 GLN 26 -1.909 -18.078 1.189 201 HE21 GLN 26 1HE2 GLN 26 -4.684 -18.348 1.401 202 HE22 GLN 26 2HE2 GLN 26 -5.097 -18.496 3.067 203 H ARG 27 H ARG 27 1.686 -15.970 1.729 204 HA ARG 27 HA ARG 27 2.010 -13.365 2.738 205 HB2 ARG 27 HB2 ARG 27 3.130 -15.311 3.695 206 HB3 ARG 27 HB1 ARG 27 4.058 -15.509 2.221 207 HG2 ARG 27 HG2 ARG 27 5.294 -13.548 2.619 208 HG3 ARG 27 HG1 ARG 27 4.205 -13.030 3.908 209 HD2 ARG 27 HD2 ARG 27 6.213 -13.972 4.886 210 HD3 ARG 27 HD1 ARG 27 4.799 -15.003 5.166 211 HE ARG 27 HE ARG 27 6.477 -15.639 2.902 212 HH11 ARG 27 HH11 ARG 27 5.491 -16.406 6.206 213 HH12 ARG 27 HH12 ARG 27 6.158 -17.971 6.215 214 HH21 ARG 27 HH21 ARG 27 7.463 -17.802 2.915 215 HH22 ARG 27 HH22 ARG 27 7.329 -18.775 4.305 216 H LYS 28 H LYS 28 3.068 -14.939 -0.242 217 HA LYS 28 HA LYS 28 4.592 -12.846 -1.308 218 HB2 LYS 28 HB2 LYS 28 2.772 -14.822 -2.711 219 HB3 LYS 28 HB1 LYS 28 3.843 -13.737 -3.569 220 HG2 LYS 28 HG2 LYS 28 4.669 -15.929 -1.668 221 HG3 LYS 28 HG1 LYS 28 4.764 -15.985 -3.428 222 HD2 LYS 28 HD2 LYS 28 6.331 -14.067 -3.363 223 HD3 LYS 28 HD1 LYS 28 6.261 -14.110 -1.601 224 HE2 LYS 28 HE2 LYS 28 7.133 -16.423 -1.653 225 HE3 LYS 28 HE1 LYS 28 7.257 -16.310 -3.404 226 HZ1 LYS 28 HZ1 LYS 28 9.386 -15.859 -2.359 227 HZ2 LYS 28 HZ2 LYS 28 8.707 -14.612 -1.453 228 HZ3 LYS 28 HZ3 LYS 28 8.818 -14.455 -3.111 229 H CYS 29 H CYS 29 1.147 -13.498 -1.445 230 HA CYS 29 HA CYS 29 0.325 -11.239 -2.843 231 HB2 CYS 29 HB2 CYS 29 -1.035 -12.940 -0.791 232 HB3 CYS 29 HB1 CYS 29 -1.876 -11.607 -1.551 233 H GLU 30 H GLU 30 0.459 -11.717 0.710 234 HA GLU 30 HA GLU 30 -0.476 -9.259 1.538 235 HB2 GLU 30 HB2 GLU 30 1.702 -10.900 2.832 236 HB3 GLU 30 HB1 GLU 30 0.854 -9.572 3.602 237 HG2 GLU 30 HG2 GLU 30 -1.243 -10.823 3.427 238 HG3 GLU 30 HG1 GLU 30 -0.369 -12.157 2.674 239 H GLN 31 H GLN 31 2.827 -10.138 0.754 240 HA GLN 31 HA GLN 31 4.010 -7.684 1.390 241 HB2 GLN 31 HB2 GLN 31 4.858 -9.858 -0.501 242 HB3 GLN 31 HB1 GLN 31 5.868 -8.477 -0.087 243 HG2 GLN 31 HG2 GLN 31 5.927 -9.116 2.198 244 HG3 GLN 31 HG1 GLN 31 4.749 -10.400 1.926 245 HE21 GLN 31 1HE2 GLN 31 5.388 -12.226 0.904 246 HE22 GLN 31 2HE2 GLN 31 7.056 -12.662 0.713 247 H VAL 32 H VAL 32 2.821 -8.882 -1.754 248 HA VAL 32 HA VAL 32 3.534 -6.559 -3.196 249 HB VAL 32 HB VAL 32 1.336 -8.582 -3.772 250 HG11 VAL 32 HG11 VAL 32 1.384 -7.751 -6.074 251 HG12 VAL 32 HG12 VAL 32 2.554 -6.518 -5.611 252 HG13 VAL 32 3HG1 VAL 32 0.916 -6.469 -4.956 253 HG21 VAL 32 HG21 VAL 32 2.946 -9.495 -5.380 254 HG22 VAL 32 HG22 VAL 32 3.555 -9.555 -3.725 255 HG23 VAL 32 HG23 VAL 32 4.141 -8.318 -4.837 256 H CYS 33 H CYS 33 0.564 -7.517 -1.565 257 HA CYS 33 HA CYS 33 -0.985 -5.262 -2.181 258 HB2 CYS 33 HB2 CYS 33 -1.097 -6.905 0.361 259 HB3 CYS 33 HB1 CYS 33 -2.381 -5.895 -0.286 260 H GLU 34 H GLU 34 1.420 -5.837 0.317 261 HA GLU 34 HA GLU 34 0.829 -3.497 1.804 262 HB2 GLU 34 HB2 GLU 34 1.871 -5.683 2.628 263 HB3 GLU 34 HB1 GLU 34 3.357 -5.108 1.905 264 HG2 GLU 34 HG2 GLU 34 3.487 -3.276 3.390 265 HG3 GLU 34 HG1 GLU 34 1.846 -3.560 3.976 266 H GLU 35 H GLU 35 3.057 -4.288 -0.805 267 HA GLU 35 HA GLU 35 4.535 -1.879 -0.567 268 HB2 GLU 35 HB2 GLU 35 4.184 -3.655 -2.984 269 HB3 GLU 35 HB1 GLU 35 5.322 -2.319 -2.885 270 HG2 GLU 35 HG2 GLU 35 5.334 -4.842 -1.254 271 HG3 GLU 35 HG1 GLU 35 6.475 -4.378 -2.513 272 H ARG 36 H ARG 36 1.596 -2.737 -2.214 273 HA ARG 36 HA ARG 36 1.281 -0.294 -3.601 274 HB2 ARG 36 HB2 ARG 36 -0.110 -2.231 -4.139 275 HB3 ARG 36 HB1 ARG 36 -0.827 -2.182 -2.534 276 HG2 ARG 36 HG2 ARG 36 -1.811 -0.012 -3.018 277 HG3 ARG 36 HG1 ARG 36 -1.074 -0.023 -4.617 278 HD2 ARG 36 HD2 ARG 36 -3.414 -0.649 -4.684 279 HD3 ARG 36 HD1 ARG 36 -2.383 -1.974 -5.223 280 HE ARG 36 HE ARG 36 -2.682 -2.707 -2.768 281 HH11 ARG 36 HH11 ARG 36 -5.160 -1.165 -4.789 282 HH12 ARG 36 HH12 ARG 36 -6.482 -1.976 -4.120 283 HH21 ARG 36 HH21 ARG 36 -4.503 -3.944 -1.873 284 HH22 ARG 36 HH22 ARG 36 -6.073 -3.690 -2.454 285 H LEU 37 H LEU 37 0.427 -1.373 -0.404 286 HA LEU 37 HA LEU 37 -0.892 0.966 0.462 287 HB2 LEU 37 HB2 LEU 37 0.354 -1.402 1.758 288 HB3 LEU 37 HB1 LEU 37 0.020 -0.020 2.769 289 HG LEU 37 HG LEU 37 -1.719 -1.933 2.650 290 HD11 LEU 37 HD11 LEU 37 -3.543 -0.336 2.931 291 HD12 LEU 37 HD12 LEU 37 -2.557 0.917 2.193 292 HD13 LEU 37 HD13 LEU 37 -2.081 0.220 3.745 293 HD21 LEU 37 HD21 LEU 37 -3.426 -1.681 0.897 294 HD22 LEU 37 HD22 LEU 37 -1.863 -2.114 0.208 295 HD23 LEU 37 HD23 LEU 37 -2.437 -0.454 0.109 296 H ARG 38 H ARG 38 2.413 -0.088 0.578 297 HA ARG 38 HA ARG 38 3.639 1.972 1.948 298 HB2 ARG 38 HB2 ARG 38 4.763 -0.082 1.310 299 HB3 ARG 38 HB1 ARG 38 4.648 0.360 -0.383 300 HG2 ARG 38 HG2 ARG 38 6.137 2.247 0.002 301 HG3 ARG 38 HG1 ARG 38 6.253 1.811 1.708 302 HD2 ARG 38 HD2 ARG 38 7.167 -0.369 1.077 303 HD3 ARG 38 HD1 ARG 38 7.073 0.089 -0.622 304 HE ARG 38 HE ARG 38 8.530 2.031 0.714 305 HH11 ARG 38 HH11 ARG 38 8.867 -1.414 -0.187 306 HH12 ARG 38 HH12 ARG 38 10.570 -1.340 -0.206 307 HH21 ARG 38 HH21 ARG 38 10.826 2.090 0.629 308 HH22 ARG 38 HH22 ARG 38 11.725 0.691 0.280 309 H GLU 39 H GLU 39 3.055 1.742 -1.581 310 HA GLU 39 HA GLU 39 4.209 4.270 -2.057 311 HB2 GLU 39 HB2 GLU 39 3.246 4.154 -4.344 312 HB3 GLU 39 HB1 GLU 39 4.105 2.700 -3.887 313 HG2 GLU 39 HG2 GLU 39 2.018 1.559 -3.497 314 HG3 GLU 39 HG1 GLU 39 1.123 3.022 -3.893 315 H ARG 40 H ARG 40 0.994 3.283 -1.291 316 HA ARG 40 HA ARG 40 -0.107 5.850 -1.907 317 HB2 ARG 40 HB2 ARG 40 -1.373 3.676 -2.128 318 HB3 ARG 40 HB1 ARG 40 -1.442 3.617 -0.378 319 HG2 ARG 40 HG2 ARG 40 -2.716 5.674 -0.313 320 HG3 ARG 40 HG1 ARG 40 -2.591 5.835 -2.061 321 HD2 ARG 40 HD2 ARG 40 -3.956 3.575 -0.606 322 HD3 ARG 40 HD1 ARG 40 -4.770 4.955 -1.333 323 HE ARG 40 HE ARG 40 -3.195 3.696 -3.273 324 HH11 ARG 40 HH11 ARG 40 -6.179 3.149 -1.455 325 HH12 ARG 40 HH12 ARG 40 -6.834 2.033 -2.568 326 HH21 ARG 40 HH21 ARG 40 -4.131 2.241 -4.849 327 HH22 ARG 40 HH22 ARG 40 -5.658 1.556 -4.566 328 H GLU 41 H GLU 41 1.582 4.640 0.808 329 HA GLU 41 HA GLU 41 0.307 6.684 2.479 330 HB2 GLU 41 HB2 GLU 41 1.428 5.743 4.427 331 HB3 GLU 41 HB1 GLU 41 0.472 4.526 3.613 332 HG2 GLU 41 HG2 GLU 41 2.445 3.527 2.698 333 HG3 GLU 41 HG1 GLU 41 3.449 4.839 3.319 334 H GLN 42 H GLN 42 3.148 6.139 0.703 335 HA GLN 42 HA GLN 42 4.708 8.004 2.287 336 HB2 GLN 42 HB2 GLN 42 6.545 7.462 0.857 337 HB3 GLN 42 HB1 GLN 42 5.694 5.968 1.185 338 HG2 GLN 42 HG2 GLN 42 4.563 6.223 -1.035 339 HG3 GLN 42 HG1 GLN 42 5.639 7.581 -1.354 340 HE21 GLN 42 1HE2 GLN 42 5.523 5.230 -2.878 341 HE22 GLN 42 2HE2 GLN 42 7.030 4.401 -2.731 342 H GLY 43 H GLY 43 2.491 8.106 -0.171 343 HA2 GLY 43 HA2 GLY 43 2.659 10.923 -0.404 344 HA3 GLY 43 HA1 GLY 43 3.031 10.058 -1.908 345 H ARG 44 H ARG 44 0.622 11.617 -1.455 346 HA ARG 44 HA ARG 44 -1.403 9.692 -0.859 347 HB2 ARG 44 HB2 ARG 44 -1.717 12.413 -2.147 348 HB3 ARG 44 HB1 ARG 44 -3.029 11.412 -1.536 349 HG2 ARG 44 HG2 ARG 44 -1.967 11.533 0.723 350 HG3 ARG 44 HG1 ARG 44 -0.833 12.707 0.055 351 HD2 ARG 44 HD2 ARG 44 -2.578 13.924 1.130 352 HD3 ARG 44 HD1 ARG 44 -2.799 14.092 -0.611 353 HE ARG 44 HE ARG 44 -4.280 11.910 0.431 354 HH11 ARG 44 HH11 ARG 44 -4.351 15.445 0.098 355 HH12 ARG 44 HH12 ARG 44 -6.044 15.580 0.216 356 HH21 ARG 44 HH21 ARG 44 -6.619 12.103 0.651 357 HH22 ARG 44 HH22 ARG 44 -7.358 13.629 0.586 358 H GLY 45 H GLY 45 -1.587 8.067 -2.052 359 HA2 GLY 45 HA2 GLY 45 -2.355 6.928 -3.980 360 HA3 GLY 45 HA1 GLY 45 -1.909 8.337 -4.953 361 H GLU 46 H GLU 46 0.451 8.951 -4.424 362 HA GLU 46 HA GLU 46 2.451 7.153 -3.837 363 HB2 GLU 46 HB2 GLU 46 1.941 6.003 -5.957 364 HB3 GLU 46 HB1 GLU 46 1.900 7.528 -6.821 365 HG2 GLU 46 HG2 GLU 46 3.933 6.246 -7.310 366 HG3 GLU 46 HG1 GLU 46 4.300 7.785 -6.547 367 H ASP 47 H ASP 47 4.451 8.278 -4.016 368 HA ASP 47 HA ASP 47 4.030 11.181 -4.060 369 HB2 ASP 47 HB2 ASP 47 5.254 10.198 -2.125 370 HB3 ASP 47 HB1 ASP 47 6.506 9.658 -3.237 371 H VAL 48 H VAL 48 6.438 8.889 -5.375 372 HA VAL 48 HA VAL 48 6.443 10.504 -7.787 373 HB VAL 48 HB VAL 48 8.439 11.184 -6.488 374 HG11 VAL 48 HG11 VAL 48 9.293 8.306 -6.656 375 HG12 VAL 48 HG12 VAL 48 8.876 9.207 -5.198 376 HG13 VAL 48 3HG1 VAL 48 10.314 9.641 -6.122 377 HG21 VAL 48 HG21 VAL 48 8.591 11.278 -8.902 378 HG22 VAL 48 HG22 VAL 48 9.106 9.594 -8.963 379 HG23 VAL 48 HG23 VAL 48 10.153 10.809 -8.229 380 H ASP 49 H ASP 49 6.419 9.365 -9.618 381 HA ASP 49 HA ASP 49 6.009 6.531 -9.442 382 HB2 ASP 49 HB2 ASP 49 5.923 8.508 -11.717 383 HB3 ASP 49 HB1 ASP 49 5.841 6.779 -12.003 Start of MODEL 16 1 H PCA 1 H PGL 1 -10.869 9.023 -3.543 2 HA PCA 1 HA PGL 1 -12.124 10.374 -1.686 3 HB2 PCA 1 HB1 PGL 1 -14.195 11.035 -2.322 4 HB3 PCA 1 HB2 PGL 1 -14.688 9.332 -2.528 5 HG2 PCA 1 HG1 PGL 1 -14.046 11.262 -4.589 6 HG3 PCA 1 HG2 PGL 1 -14.544 9.546 -4.776 7 H ARG 2 H ARG 2 -12.515 7.272 -3.182 8 HA ARG 2 HA ARG 2 -12.996 6.128 -0.510 9 HB2 ARG 2 HB2 ARG 2 -13.884 5.054 -3.181 10 HB3 ARG 2 HB1 ARG 2 -14.078 4.216 -1.648 11 HG2 ARG 2 HG2 ARG 2 -15.478 6.088 -0.856 12 HG3 ARG 2 HG1 ARG 2 -15.338 6.821 -2.454 13 HD2 ARG 2 HD2 ARG 2 -16.498 4.110 -1.858 14 HD3 ARG 2 HD1 ARG 2 -17.426 5.568 -2.198 15 HE ARG 2 HE ARG 2 -15.564 4.965 -4.274 16 HH11 ARG 2 HH11 ARG 2 -18.732 4.061 -3.001 17 HH12 ARG 2 HH12 ARG 2 -19.363 3.577 -4.499 18 HH21 ARG 2 HH21 ARG 2 -16.391 4.264 -6.329 19 HH22 ARG 2 HH22 ARG 2 -17.984 3.663 -6.434 20 H GLY 3 H GLY 3 -10.594 6.694 -2.387 21 HA2 GLY 3 HA2 GLY 3 -9.475 4.053 -2.722 22 HA3 GLY 3 HA1 GLY 3 -8.707 5.593 -3.109 23 H SER 4 H SER 4 -9.973 3.953 -0.314 24 HA SER 4 HA SER 4 -8.121 5.151 1.467 25 HB2 SER 4 HB2 SER 4 -10.010 2.851 1.904 26 HB3 SER 4 HB1 SER 4 -9.336 3.948 3.118 27 HG SER 4 HG SER 4 -10.387 5.631 1.694 28 HA PRO 5 HA PRO 5 -4.781 2.273 0.826 29 HB2 PRO 5 HB2 PRO 5 -4.274 2.724 3.717 30 HB3 PRO 5 HB1 PRO 5 -3.174 2.889 2.348 31 HG2 PRO 5 HG2 PRO 5 -4.189 5.040 3.543 32 HG3 PRO 5 HG1 PRO 5 -3.968 4.985 1.787 33 HD2 PRO 5 HD2 PRO 5 -6.473 4.739 3.384 34 HD3 PRO 5 HD1 PRO 5 -6.189 5.487 1.799 35 H ARG 6 H ARG 6 -6.489 1.882 3.989 36 HA ARG 6 HA ARG 6 -5.693 -0.834 4.122 37 HB2 ARG 6 HB2 ARG 6 -6.979 -1.110 6.112 38 HB3 ARG 6 HB1 ARG 6 -6.234 0.474 6.179 39 HG2 ARG 6 HG2 ARG 6 -8.348 1.521 5.649 40 HG3 ARG 6 HG1 ARG 6 -9.097 -0.060 5.414 41 HD2 ARG 6 HD2 ARG 6 -7.934 0.993 7.993 42 HD3 ARG 6 HD1 ARG 6 -9.649 0.828 7.619 43 HE ARG 6 HE ARG 6 -8.775 -1.690 7.280 44 HH11 ARG 6 HH11 ARG 6 -8.363 0.577 9.974 45 HH12 ARG 6 HH12 ARG 6 -8.153 -0.618 11.154 46 HH21 ARG 6 HH21 ARG 6 -8.441 -3.357 8.899 47 HH22 ARG 6 HH22 ARG 6 -8.185 -2.912 10.528 48 H ALA 7 H ALA 7 -8.299 0.689 2.576 49 HA ALA 7 HA ALA 7 -10.110 -1.493 2.514 50 HB1 ALA 7 HB1 ALA 7 -11.137 -0.329 0.596 51 HB2 ALA 7 HB2 ALA 7 -9.758 0.770 0.533 52 HB3 ALA 7 HB3 ALA 7 -10.829 0.776 1.936 53 H GLU 8 H GLU 8 -7.793 -0.269 0.152 54 HA GLU 8 HA GLU 8 -7.891 -2.469 -1.601 55 HB2 GLU 8 HB2 GLU 8 -5.783 -0.371 -1.110 56 HB3 GLU 8 HB1 GLU 8 -5.678 -1.563 -2.397 57 HG2 GLU 8 HG2 GLU 8 -7.929 0.405 -2.087 58 HG3 GLU 8 HG1 GLU 8 -6.523 0.646 -3.126 59 H TYR 9 H TYR 9 -6.114 -1.811 1.272 60 HA TYR 9 HA TYR 9 -4.037 -3.693 1.090 61 HB2 TYR 9 HB2 TYR 9 -4.251 -1.767 2.685 62 HB3 TYR 9 HB1 TYR 9 -5.423 -2.736 3.564 63 HD1 TYR 9 HD1 TYR 9 -1.959 -2.537 2.509 64 HD2 TYR 9 HD2 TYR 9 -4.702 -4.376 5.136 65 HE1 TYR 9 HE1 TYR 9 -0.122 -3.367 3.726 66 HE2 TYR 9 HE2 TYR 9 -2.844 -5.298 6.439 67 HH TYR 9 HH TYR 9 0.266 -4.167 6.140 68 H GLU 10 H GLU 10 -7.021 -3.844 3.025 69 HA GLU 10 HA GLU 10 -6.493 -6.475 3.846 70 HB2 GLU 10 HB2 GLU 10 -9.040 -4.900 4.057 71 HB3 GLU 10 HB1 GLU 10 -8.645 -6.365 4.960 72 HG2 GLU 10 HG2 GLU 10 -6.799 -5.245 6.034 73 HG3 GLU 10 HG1 GLU 10 -7.110 -3.786 5.103 74 H VAL 11 H VAL 11 -8.606 -5.190 1.293 75 HA VAL 11 HA VAL 11 -9.818 -7.690 0.753 76 HB VAL 11 HB VAL 11 -9.433 -5.338 -1.143 77 HG11 VAL 11 HG11 VAL 11 -11.299 -6.291 -2.426 78 HG12 VAL 11 HG12 VAL 11 -11.348 -7.671 -1.330 79 HG13 VAL 11 3HG1 VAL 11 -9.938 -7.413 -2.356 80 HG21 VAL 11 HG21 VAL 11 -10.688 -4.725 0.855 81 HG22 VAL 11 HG22 VAL 11 -11.780 -6.088 0.603 82 HG23 VAL 11 HG23 VAL 11 -11.748 -4.759 -0.555 83 H CYS 12 H CYS 12 -6.922 -6.126 -0.484 84 HA CYS 12 HA CYS 12 -6.114 -7.945 -2.434 85 HB2 CYS 12 HB2 CYS 12 -5.013 -5.808 -2.134 86 HB3 CYS 12 HB1 CYS 12 -4.538 -6.231 -0.504 87 H ARG 13 H ARG 13 -5.493 -7.905 1.049 88 HA ARG 13 HA ARG 13 -3.964 -10.305 1.140 89 HB2 ARG 13 HB2 ARG 13 -5.625 -9.071 3.353 90 HB3 ARG 13 HB1 ARG 13 -4.349 -10.258 3.558 91 HG2 ARG 13 HG2 ARG 13 -2.718 -8.608 2.734 92 HG3 ARG 13 HG1 ARG 13 -4.017 -7.423 2.595 93 HD2 ARG 13 HD2 ARG 13 -2.866 -7.037 4.668 94 HD3 ARG 13 HD1 ARG 13 -4.452 -7.713 5.037 95 HE ARG 13 HE ARG 13 -2.591 -9.797 4.830 96 HH11 ARG 13 HH11 ARG 13 -3.503 -7.229 7.115 97 HH12 ARG 13 HH12 ARG 13 -2.737 -7.970 8.437 98 HH21 ARG 13 HH21 ARG 13 -1.559 -10.754 6.600 99 HH22 ARG 13 HH22 ARG 13 -1.568 -10.040 8.141 100 H LEU 14 H LEU 14 -7.365 -9.570 1.693 101 HA LEU 14 HA LEU 14 -8.318 -11.995 2.596 102 HB2 LEU 14 HB2 LEU 14 -9.614 -9.910 2.536 103 HB3 LEU 14 HB1 LEU 14 -9.693 -10.014 0.793 104 HG LEU 14 HG LEU 14 -10.991 -12.125 1.025 105 HD11 LEU 14 HD11 LEU 14 -10.999 -11.397 3.945 106 HD12 LEU 14 HD12 LEU 14 -10.275 -12.833 3.215 107 HD13 LEU 14 HD13 LEU 14 -12.024 -12.616 3.193 108 HD21 LEU 14 HD21 LEU 14 -12.113 -10.008 0.622 109 HD22 LEU 14 HD22 LEU 14 -12.148 -9.677 2.352 110 HD23 LEU 14 HD23 LEU 14 -13.081 -11.021 1.694 111 H ARG 15 H ARG 15 -8.220 -10.824 -0.751 112 HA ARG 15 HA ARG 15 -9.381 -13.100 -1.879 113 HB2 ARG 15 HB2 ARG 15 -7.533 -11.096 -3.163 114 HB3 ARG 15 HB1 ARG 15 -8.423 -12.333 -4.038 115 HG2 ARG 15 HG2 ARG 15 -9.604 -10.072 -2.438 116 HG3 ARG 15 HG1 ARG 15 -9.568 -10.219 -4.196 117 HD2 ARG 15 HD2 ARG 15 -10.945 -12.269 -4.021 118 HD3 ARG 15 HD1 ARG 15 -11.017 -12.043 -2.275 119 HE ARG 15 HE ARG 15 -11.933 -9.856 -3.916 120 HH11 ARG 15 HH11 ARG 15 -12.805 -12.639 -1.913 121 HH12 ARG 15 HH12 ARG 15 -14.449 -12.239 -1.793 122 HH21 ARG 15 HH21 ARG 15 -14.219 -9.297 -3.752 123 HH22 ARG 15 HH22 ARG 15 -15.269 -10.288 -2.851 124 H CYS 16 H CYS 16 -5.926 -12.333 -1.633 125 HA CYS 16 HA CYS 16 -5.260 -14.831 -2.758 126 HB2 CYS 16 HB2 CYS 16 -3.733 -12.617 -1.621 127 HB3 CYS 16 HB1 CYS 16 -2.938 -14.179 -1.534 128 H GLN 17 H GLN 17 -5.804 -13.884 0.572 129 HA GLN 17 HA GLN 17 -4.675 -16.246 1.656 130 HB2 GLN 17 HB2 GLN 17 -6.710 -14.321 2.757 131 HB3 GLN 17 HB1 GLN 17 -6.193 -15.743 3.644 132 HG2 GLN 17 HG2 GLN 17 -3.880 -14.906 3.602 133 HG3 GLN 17 HG1 GLN 17 -4.436 -13.467 2.746 134 HE21 GLN 17 1HE2 GLN 17 -3.695 -12.121 4.487 135 HE22 GLN 17 2HE2 GLN 17 -4.563 -12.076 5.963 136 H VAL 18 H VAL 18 -7.794 -15.502 0.328 137 HA VAL 18 HA VAL 18 -8.852 -18.058 1.162 138 HB VAL 18 HB VAL 18 -10.087 -15.934 -0.623 139 HG11 VAL 18 HG11 VAL 18 -11.039 -18.130 -1.105 140 HG12 VAL 18 HG12 VAL 18 -12.210 -17.122 -0.252 141 HG13 VAL 18 3HG1 VAL 18 -11.342 -18.390 0.613 142 HG21 VAL 18 HG21 VAL 18 -9.757 -15.173 1.665 143 HG22 VAL 18 HG22 VAL 18 -10.575 -16.610 2.277 144 HG23 VAL 18 HG23 VAL 18 -11.471 -15.419 1.335 145 H ALA 19 H ALA 19 -7.727 -16.565 -1.841 146 HA ALA 19 HA ALA 19 -8.445 -18.740 -3.506 147 HB1 ALA 19 HB1 ALA 19 -7.104 -17.673 -5.220 148 HB2 ALA 19 HB2 ALA 19 -6.351 -16.633 -4.012 149 HB3 ALA 19 HB3 ALA 19 -8.069 -16.467 -4.368 150 H GLU 20 H GLU 20 -5.419 -17.899 -1.870 151 HA GLU 20 HA GLU 20 -4.294 -20.485 -2.708 152 HB2 GLU 20 HB2 GLU 20 -2.912 -17.971 -1.738 153 HB3 GLU 20 HB1 GLU 20 -2.107 -19.465 -2.181 154 HG2 GLU 20 HG2 GLU 20 -3.700 -17.720 -4.048 155 HG3 GLU 20 HG1 GLU 20 -1.942 -17.754 -3.920 156 H ARG 21 H ARG 21 -3.775 -21.921 -1.063 157 HA ARG 21 HA ARG 21 -4.258 -20.924 1.654 158 HB2 ARG 21 HB2 ARG 21 -4.777 -23.213 2.326 159 HB3 ARG 21 HB1 ARG 21 -5.805 -22.729 0.995 160 HG2 ARG 21 HG2 ARG 21 -4.363 -24.001 -0.546 161 HG3 ARG 21 HG1 ARG 21 -3.387 -24.520 0.831 162 HD2 ARG 21 HD2 ARG 21 -6.312 -25.102 0.357 163 HD3 ARG 21 HD1 ARG 21 -4.979 -26.250 0.237 164 HE ARG 21 HE ARG 21 -5.043 -25.076 2.804 165 HH11 ARG 21 HH11 ARG 21 -6.687 -27.535 0.872 166 HH12 ARG 21 HH12 ARG 21 -7.331 -28.354 2.216 167 HH21 ARG 21 HH21 ARG 21 -5.875 -26.194 4.611 168 HH22 ARG 21 HH22 ARG 21 -6.844 -27.588 4.412 169 H GLY 22 H GLY 22 -1.813 -21.226 -0.211 170 HA2 GLY 22 HA2 GLY 22 -0.067 -22.696 1.617 171 HA3 GLY 22 HA1 GLY 22 0.375 -22.124 0.008 172 H VAL 23 H VAL 23 1.468 -21.757 2.812 173 HA VAL 23 HA VAL 23 1.066 -19.159 3.725 174 HB VAL 23 HB VAL 23 3.533 -20.887 4.084 175 HG11 VAL 23 HG11 VAL 23 3.999 -18.553 4.643 176 HG12 VAL 23 HG12 VAL 23 3.964 -19.555 6.094 177 HG13 VAL 23 3HG1 VAL 23 2.592 -18.519 5.704 178 HG21 VAL 23 HG21 VAL 23 2.510 -21.531 6.213 179 HG22 VAL 23 HG22 VAL 23 1.479 -21.977 4.852 180 HG23 VAL 23 HG23 VAL 23 1.092 -20.561 5.827 181 H GLU 24 H GLU 24 3.667 -20.340 1.588 182 HA GLU 24 HA GLU 24 5.026 -17.858 1.493 183 HB2 GLU 24 HB2 GLU 24 5.159 -20.255 -0.323 184 HB3 GLU 24 HB1 GLU 24 6.206 -18.854 -0.477 185 HG2 GLU 24 HG2 GLU 24 6.007 -20.562 1.986 186 HG3 GLU 24 HG1 GLU 24 7.231 -20.746 0.730 187 H GLN 25 H GLN 25 2.572 -19.295 -0.510 188 HA GLN 25 HA GLN 25 2.772 -17.345 -2.570 189 HB2 GLN 25 HB2 GLN 25 0.500 -19.213 -1.904 190 HB3 GLN 25 HB1 GLN 25 0.602 -18.236 -3.364 191 HG2 GLN 25 HG2 GLN 25 2.616 -20.320 -2.561 192 HG3 GLN 25 HG1 GLN 25 1.284 -20.593 -3.677 193 HE21 GLN 25 1HE2 GLN 25 2.694 -21.134 -5.310 194 HE22 GLN 25 2HE2 GLN 25 3.639 -19.979 -6.157 195 H GLN 26 H GLN 26 0.743 -17.646 0.295 196 HA GLN 26 HA GLN 26 -0.805 -15.326 -0.234 197 HB2 GLN 26 HB2 GLN 26 -0.101 -16.559 2.435 198 HB3 GLN 26 HB1 GLN 26 -1.349 -15.355 2.169 199 HG2 GLN 26 HG2 GLN 26 -2.588 -16.946 0.788 200 HG3 GLN 26 HG1 GLN 26 -1.325 -18.149 1.049 201 HE21 GLN 26 1HE2 GLN 26 -4.100 -18.357 1.753 202 HE22 GLN 26 2HE2 GLN 26 -4.172 -18.550 3.460 203 H ARG 27 H ARG 27 2.200 -15.891 1.538 204 HA ARG 27 HA ARG 27 2.644 -13.312 2.459 205 HB2 ARG 27 HB2 ARG 27 4.614 -15.431 1.611 206 HB3 ARG 27 HB1 ARG 27 5.123 -13.892 2.284 207 HG2 ARG 27 HG2 ARG 27 3.910 -14.387 4.345 208 HG3 ARG 27 HG1 ARG 27 3.378 -15.925 3.663 209 HD2 ARG 27 HD2 ARG 27 5.640 -16.711 3.556 210 HD3 ARG 27 HD1 ARG 27 6.252 -15.129 4.034 211 HE ARG 27 HE ARG 27 4.631 -15.833 6.075 212 HH11 ARG 27 HH11 ARG 27 7.191 -17.651 4.478 213 HH12 ARG 27 HH12 ARG 27 7.868 -18.234 5.928 214 HH21 ARG 27 HH21 ARG 27 5.479 -16.730 8.033 215 HH22 ARG 27 HH22 ARG 27 6.853 -17.732 8.003 216 H LYS 28 H LYS 28 3.705 -14.717 -0.630 217 HA LYS 28 HA LYS 28 4.917 -12.430 -1.695 218 HB2 LYS 28 HB2 LYS 28 3.452 -14.650 -3.112 219 HB3 LYS 28 HB1 LYS 28 4.453 -13.450 -3.919 220 HG2 LYS 28 HG2 LYS 28 6.400 -14.238 -2.728 221 HG3 LYS 28 HG1 LYS 28 5.405 -15.388 -1.832 222 HD2 LYS 28 HD2 LYS 28 4.835 -16.530 -3.895 223 HD3 LYS 28 HD1 LYS 28 5.771 -15.362 -4.825 224 HE2 LYS 28 HE2 LYS 28 6.857 -17.245 -2.735 225 HE3 LYS 28 HE1 LYS 28 6.998 -17.433 -4.482 226 HZ1 LYS 28 HZ1 LYS 28 9.012 -16.514 -3.588 227 HZ2 LYS 28 HZ2 LYS 28 8.195 -15.250 -2.856 228 HZ3 LYS 28 HZ3 LYS 28 8.263 -15.351 -4.542 229 H CYS 29 H CYS 29 1.570 -13.508 -1.899 230 HA CYS 29 HA CYS 29 0.558 -11.442 -3.478 231 HB2 CYS 29 HB2 CYS 29 -0.620 -13.263 -1.447 232 HB3 CYS 29 HB1 CYS 29 -1.600 -11.978 -2.114 233 H GLU 30 H GLU 30 0.767 -11.719 0.060 234 HA GLU 30 HA GLU 30 -0.507 -9.239 0.459 235 HB2 GLU 30 HB2 GLU 30 1.037 -10.952 2.407 236 HB3 GLU 30 HB1 GLU 30 0.026 -9.575 2.844 237 HG2 GLU 30 HG2 GLU 30 -1.916 -10.711 1.827 238 HG3 GLU 30 HG1 GLU 30 -0.897 -12.104 1.493 239 H GLN 31 H GLN 31 2.772 -10.100 -0.113 240 HA GLN 31 HA GLN 31 3.975 -7.752 0.852 241 HB2 GLN 31 HB2 GLN 31 4.784 -9.450 -1.522 242 HB3 GLN 31 HB1 GLN 31 5.762 -8.145 -0.870 243 HG2 GLN 31 HG2 GLN 31 4.962 -10.672 0.556 244 HG3 GLN 31 HG1 GLN 31 6.554 -10.294 -0.094 245 HE21 GLN 31 1HE2 GLN 31 6.517 -7.517 0.805 246 HE22 GLN 31 2HE2 GLN 31 6.703 -7.566 2.517 247 H VAL 32 H VAL 32 2.273 -8.456 -2.138 248 HA VAL 32 HA VAL 32 2.811 -6.016 -3.477 249 HB VAL 32 HB VAL 32 0.312 -7.735 -3.684 250 HG11 VAL 32 HG11 VAL 32 1.465 -5.754 -5.642 251 HG12 VAL 32 HG12 VAL 32 0.000 -5.542 -4.683 252 HG13 VAL 32 3HG1 VAL 32 0.065 -6.786 -5.932 253 HG21 VAL 32 HG21 VAL 32 2.859 -7.886 -5.289 254 HG22 VAL 32 HG22 VAL 32 1.389 -8.795 -5.617 255 HG23 VAL 32 HG23 VAL 32 2.285 -9.080 -4.123 256 H CYS 33 H CYS 33 0.267 -7.072 -1.302 257 HA CYS 33 HA CYS 33 -1.349 -4.798 -1.293 258 HB2 CYS 33 HB2 CYS 33 -0.802 -6.521 1.117 259 HB3 CYS 33 HB1 CYS 33 -2.289 -5.678 0.722 260 H GLU 34 H GLU 34 1.377 -5.722 0.803 261 HA GLU 34 HA GLU 34 1.278 -3.373 2.365 262 HB2 GLU 34 HB2 GLU 34 2.237 -5.502 3.182 263 HB3 GLU 34 HB1 GLU 34 3.563 -5.319 2.044 264 HG2 GLU 34 HG2 GLU 34 4.278 -3.287 3.166 265 HG3 GLU 34 HG1 GLU 34 2.918 -3.408 4.278 266 H GLU 35 H GLU 35 3.305 -4.316 -0.412 267 HA GLU 35 HA GLU 35 4.862 -1.989 -0.327 268 HB2 GLU 35 HB2 GLU 35 4.330 -3.934 -2.563 269 HB3 GLU 35 HB1 GLU 35 5.397 -2.548 -2.755 270 HG2 GLU 35 HG2 GLU 35 6.807 -3.368 -0.936 271 HG3 GLU 35 HG1 GLU 35 5.726 -4.740 -0.715 272 H ARG 36 H ARG 36 1.794 -2.630 -1.912 273 HA ARG 36 HA ARG 36 1.682 -0.194 -3.295 274 HB2 ARG 36 HB2 ARG 36 0.096 -1.983 -3.782 275 HB3 ARG 36 HB1 ARG 36 -0.589 -1.849 -2.170 276 HG2 ARG 36 HG2 ARG 36 -1.545 0.260 -2.641 277 HG3 ARG 36 HG1 ARG 36 -0.615 0.426 -4.128 278 HD2 ARG 36 HD2 ARG 36 -2.920 -0.133 -4.608 279 HD3 ARG 36 HD1 ARG 36 -1.833 -1.426 -5.104 280 HE ARG 36 HE ARG 36 -3.015 -1.742 -2.497 281 HH11 ARG 36 HH11 ARG 36 -3.258 -2.416 -5.970 282 HH12 ARG 36 HH12 ARG 36 -4.344 -3.708 -5.802 283 HH21 ARG 36 HH21 ARG 36 -4.652 -3.590 -2.292 284 HH22 ARG 36 HH22 ARG 36 -5.105 -4.343 -3.746 285 H LEU 37 H LEU 37 0.914 -0.998 0.037 286 HA LEU 37 HA LEU 37 0.085 1.678 0.541 287 HB2 LEU 37 HB2 LEU 37 0.415 -0.703 2.254 288 HB3 LEU 37 HB1 LEU 37 0.437 0.876 3.020 289 HG LEU 37 HG LEU 37 -1.680 1.356 1.866 290 HD11 LEU 37 HD11 LEU 37 -3.111 -0.606 1.238 291 HD12 LEU 37 HD12 LEU 37 -1.570 -1.485 1.023 292 HD13 LEU 37 HD13 LEU 37 -1.895 -0.028 0.122 293 HD21 LEU 37 HD21 LEU 37 -3.058 0.149 3.490 294 HD22 LEU 37 HD22 LEU 37 -1.614 0.914 4.165 295 HD23 LEU 37 HD23 LEU 37 -1.639 -0.831 3.900 296 H ARG 38 H ARG 38 3.100 0.055 0.610 297 HA ARG 38 HA ARG 38 4.481 2.017 2.114 298 HB2 ARG 38 HB2 ARG 38 5.527 0.296 -0.148 299 HB3 ARG 38 HB1 ARG 38 6.531 1.233 0.945 300 HG2 ARG 38 HG2 ARG 38 5.742 -0.152 2.820 301 HG3 ARG 38 HG1 ARG 38 4.785 -1.107 1.686 302 HD2 ARG 38 HD2 ARG 38 6.878 -1.612 0.445 303 HD3 ARG 38 HD1 ARG 38 7.772 -0.778 1.711 304 HE ARG 38 HE ARG 38 6.139 -2.794 2.820 305 HH11 ARG 38 HH11 ARG 38 9.135 -2.337 1.012 306 HH12 ARG 38 HH12 ARG 38 9.865 -3.769 1.558 307 HH21 ARG 38 HH21 ARG 38 7.072 -4.803 3.526 308 HH22 ARG 38 HH22 ARG 38 8.647 -5.241 2.995 309 H GLU 39 H GLU 39 3.514 1.730 -1.210 310 HA GLU 39 HA GLU 39 4.697 4.061 -2.222 311 HB2 GLU 39 HB2 GLU 39 2.194 2.594 -3.037 312 HB3 GLU 39 HB1 GLU 39 2.862 3.942 -3.948 313 HG2 GLU 39 HG2 GLU 39 4.361 1.409 -3.338 314 HG3 GLU 39 HG1 GLU 39 3.464 1.694 -4.829 315 H ARG 40 H ARG 40 2.036 3.671 -0.056 316 HA ARG 40 HA ARG 40 1.061 6.365 -0.495 317 HB2 ARG 40 HB2 ARG 40 0.357 4.214 1.507 318 HB3 ARG 40 HB1 ARG 40 -0.343 5.819 1.561 319 HG2 ARG 40 HG2 ARG 40 -0.574 3.959 -0.793 320 HG3 ARG 40 HG1 ARG 40 -1.772 4.082 0.495 321 HD2 ARG 40 HD2 ARG 40 -0.902 6.320 -1.346 322 HD3 ARG 40 HD1 ARG 40 -2.415 5.428 -1.445 323 HE ARG 40 HE ARG 40 -1.645 7.201 0.774 324 HH11 ARG 40 HH11 ARG 40 -4.193 5.738 -1.239 325 HH12 ARG 40 HH12 ARG 40 -5.455 6.603 -0.514 326 HH21 ARG 40 HH21 ARG 40 -3.404 8.418 1.769 327 HH22 ARG 40 HH22 ARG 40 -4.998 8.161 1.247 328 H GLU 41 H GLU 41 2.840 4.508 1.911 329 HA GLU 41 HA GLU 41 3.143 6.592 3.808 330 HB2 GLU 41 HB2 GLU 41 4.890 4.176 3.427 331 HB3 GLU 41 HB1 GLU 41 4.709 5.129 4.892 332 HG2 GLU 41 HG2 GLU 41 2.366 4.431 5.034 333 HG3 GLU 41 HG1 GLU 41 2.587 3.460 3.586 334 H GLN 42 H GLN 42 5.269 5.315 1.289 335 HA GLN 42 HA GLN 42 7.285 7.311 1.884 336 HB2 GLN 42 HB2 GLN 42 7.180 5.092 -0.148 337 HB3 GLN 42 HB1 GLN 42 8.571 6.124 0.119 338 HG2 GLN 42 HG2 GLN 42 8.688 5.277 2.445 339 HG3 GLN 42 HG1 GLN 42 7.348 4.193 2.075 340 HE21 GLN 42 1HE2 GLN 42 8.547 2.375 2.443 341 HE22 GLN 42 2HE2 GLN 42 9.820 1.840 1.396 342 H GLY 43 H GLY 43 4.603 6.904 -0.096 343 HA2 GLY 43 HA2 GLY 43 3.649 8.214 -1.712 344 HA3 GLY 43 HA1 GLY 43 4.813 9.461 -1.270 345 H ARG 44 H ARG 44 6.112 10.043 -2.816 346 HA ARG 44 HA ARG 44 6.878 8.038 -4.812 347 HB2 ARG 44 HB2 ARG 44 6.990 9.867 -6.478 348 HB3 ARG 44 HB1 ARG 44 5.368 9.630 -5.848 349 HG2 ARG 44 HG2 ARG 44 5.648 11.559 -4.382 350 HG3 ARG 44 HG1 ARG 44 7.287 11.787 -4.993 351 HD2 ARG 44 HD2 ARG 44 4.766 11.903 -6.639 352 HD3 ARG 44 HD1 ARG 44 5.676 13.293 -6.057 353 HE ARG 44 HE ARG 44 7.387 11.620 -7.499 354 HH11 ARG 44 HH11 ARG 44 4.683 13.849 -8.070 355 HH12 ARG 44 HH12 ARG 44 5.147 14.243 -9.651 356 HH21 ARG 44 HH21 ARG 44 8.015 12.153 -9.702 357 HH22 ARG 44 HH22 ARG 44 7.085 13.286 -10.592 358 H GLY 45 H GLY 45 7.987 9.414 -2.233 359 HA2 GLY 45 HA2 GLY 45 10.579 9.043 -2.390 360 HA3 GLY 45 HA1 GLY 45 10.443 10.535 -3.317 361 H GLU 46 H GLU 46 9.217 9.182 -0.278 362 HA GLU 46 HA GLU 46 9.276 11.703 1.071 363 HB2 GLU 46 HB2 GLU 46 7.861 9.717 1.769 364 HB3 GLU 46 HB1 GLU 46 9.341 8.920 2.280 365 HG2 GLU 46 HG2 GLU 46 8.266 9.843 4.206 366 HG3 GLU 46 HG1 GLU 46 9.725 10.778 3.882 367 H ASP 47 H ASP 47 11.228 8.971 0.720 368 HA ASP 47 HA ASP 47 13.510 10.069 2.175 369 HB2 ASP 47 HB2 ASP 47 13.269 7.420 0.695 370 HB3 ASP 47 HB1 ASP 47 14.523 7.882 1.827 371 H VAL 48 H VAL 48 14.411 11.530 0.889 372 HA VAL 48 HA VAL 48 14.159 11.515 -1.945 373 HB VAL 48 HB VAL 48 16.096 13.184 -0.316 374 HG11 VAL 48 HG11 VAL 48 16.000 14.739 -2.216 375 HG12 VAL 48 HG12 VAL 48 14.974 13.596 -3.084 376 HG13 VAL 48 3HG1 VAL 48 16.633 13.159 -2.680 377 HG21 VAL 48 HG21 VAL 48 13.274 13.822 -1.173 378 HG22 VAL 48 HG22 VAL 48 14.384 14.942 -0.384 379 HG23 VAL 48 HG23 VAL 48 13.813 13.512 0.477 380 H ASP 49 H ASP 49 14.990 9.736 -2.822 381 HA ASP 49 HA ASP 49 17.772 9.613 -3.341 382 HB2 ASP 49 HB2 ASP 49 17.743 8.449 -1.133 383 HB3 ASP 49 HB1 ASP 49 16.546 7.323 -1.763 Start of MODEL 17 1 H PCA 1 H PGL 1 -15.690 6.731 2.337 2 HA PCA 1 HA PGL 1 -14.048 7.239 0.451 3 HB2 PCA 1 HB1 PGL 1 -11.887 7.419 1.161 4 HB3 PCA 1 HB2 PGL 1 -11.902 5.694 1.617 5 HG2 PCA 1 HG1 PGL 1 -12.090 8.023 3.362 6 HG3 PCA 1 HG2 PGL 1 -12.008 6.283 3.806 7 H ARG 2 H ARG 2 -14.829 5.870 -0.986 8 HA ARG 2 HA ARG 2 -15.202 3.127 -0.246 9 HB2 ARG 2 HB2 ARG 2 -16.204 2.829 -2.534 10 HB3 ARG 2 HB1 ARG 2 -17.012 4.006 -1.521 11 HG2 ARG 2 HG2 ARG 2 -15.914 5.815 -2.766 12 HG3 ARG 2 HG1 ARG 2 -15.115 4.616 -3.787 13 HD2 ARG 2 HD2 ARG 2 -17.131 5.545 -4.854 14 HD3 ARG 2 HD1 ARG 2 -17.275 3.811 -4.568 15 HE ARG 2 HE ARG 2 -18.333 5.265 -2.387 16 HH11 ARG 2 HH11 ARG 2 -19.203 4.408 -5.725 17 HH12 ARG 2 HH12 ARG 2 -20.885 4.486 -5.402 18 HH21 ARG 2 HH21 ARG 2 -20.556 5.304 -1.998 19 HH22 ARG 2 HH22 ARG 2 -21.674 4.967 -3.243 20 H GLY 3 H GLY 3 -13.599 1.868 -0.189 21 HA2 GLY 3 HA2 GLY 3 -11.894 0.565 -1.204 22 HA3 GLY 3 HA1 GLY 3 -11.685 1.839 -2.406 23 H SER 4 H SER 4 -11.759 1.819 1.135 24 HA SER 4 HA SER 4 -9.806 3.831 1.361 25 HB2 SER 4 HB2 SER 4 -10.753 1.823 3.419 26 HB3 SER 4 HB1 SER 4 -9.866 3.312 3.754 27 HG SER 4 HG SER 4 -12.095 3.733 2.230 28 HA PRO 5 HA PRO 5 -5.903 1.938 0.665 29 HB2 PRO 5 HB2 PRO 5 -5.119 2.954 3.355 30 HB3 PRO 5 HB1 PRO 5 -4.286 3.116 1.805 31 HG2 PRO 5 HG2 PRO 5 -5.658 5.142 2.817 32 HG3 PRO 5 HG1 PRO 5 -5.698 4.806 1.074 33 HD2 PRO 5 HD2 PRO 5 -7.769 4.328 3.156 34 HD3 PRO 5 HD1 PRO 5 -7.957 4.738 1.438 35 H ARG 6 H ARG 6 -6.773 1.522 4.124 36 HA ARG 6 HA ARG 6 -5.147 -0.866 4.239 37 HB2 ARG 6 HB2 ARG 6 -7.117 0.019 6.351 38 HB3 ARG 6 HB1 ARG 6 -5.760 -1.068 6.540 39 HG2 ARG 6 HG2 ARG 6 -5.604 1.877 5.977 40 HG3 ARG 6 HG1 ARG 6 -5.282 1.087 7.515 41 HD2 ARG 6 HD2 ARG 6 -3.363 -0.081 6.475 42 HD3 ARG 6 HD1 ARG 6 -3.706 0.755 4.957 43 HE ARG 6 HE ARG 6 -3.475 2.525 7.154 44 HH11 ARG 6 HH11 ARG 6 -1.390 0.726 4.857 45 HH12 ARG 6 HH12 ARG 6 -0.181 1.926 4.879 46 HH21 ARG 6 HH21 ARG 6 -1.807 4.072 7.172 47 HH22 ARG 6 HH22 ARG 6 -0.420 3.877 6.206 48 H ALA 7 H ALA 7 -8.448 -0.106 3.697 49 HA ALA 7 HA ALA 7 -9.531 -2.685 4.108 50 HB1 ALA 7 HB1 ALA 7 -10.443 -0.524 2.210 51 HB2 ALA 7 HB2 ALA 7 -10.941 -0.704 3.891 52 HB3 ALA 7 HB3 ALA 7 -11.391 -1.929 2.703 53 H GLU 8 H GLU 8 -8.388 -1.011 1.208 54 HA GLU 8 HA GLU 8 -8.636 -3.111 -0.622 55 HB2 GLU 8 HB2 GLU 8 -6.662 -0.830 -0.551 56 HB3 GLU 8 HB1 GLU 8 -6.866 -1.904 -1.927 57 HG2 GLU 8 HG2 GLU 8 -9.005 -0.134 -0.765 58 HG3 GLU 8 HG1 GLU 8 -8.059 0.211 -2.212 59 H TYR 9 H TYR 9 -6.092 -2.313 1.597 60 HA TYR 9 HA TYR 9 -4.132 -4.155 0.864 61 HB2 TYR 9 HB2 TYR 9 -3.707 -2.385 2.475 62 HB3 TYR 9 HB1 TYR 9 -4.903 -3.051 3.571 63 HD1 TYR 9 HD1 TYR 9 -4.270 -4.560 5.216 64 HD2 TYR 9 HD2 TYR 9 -1.652 -3.803 1.978 65 HE1 TYR 9 HE1 TYR 9 -2.554 -5.861 6.346 66 HE2 TYR 9 HE2 TYR 9 0.097 -5.091 3.059 67 HH TYR 9 HH TYR 9 0.754 -5.842 5.388 68 H GLU 10 H GLU 10 -6.731 -4.471 3.274 69 HA GLU 10 HA GLU 10 -6.246 -7.191 3.811 70 HB2 GLU 10 HB2 GLU 10 -8.648 -5.455 4.319 71 HB3 GLU 10 HB1 GLU 10 -8.527 -7.129 4.857 72 HG2 GLU 10 HG2 GLU 10 -6.630 -4.932 5.637 73 HG3 GLU 10 HG1 GLU 10 -8.000 -5.471 6.606 74 H VAL 11 H VAL 11 -8.420 -5.574 1.545 75 HA VAL 11 HA VAL 11 -9.874 -7.793 0.670 76 HB VAL 11 HB VAL 11 -8.975 -5.418 -1.009 77 HG11 VAL 11 HG11 VAL 11 -10.849 -5.979 -2.497 78 HG12 VAL 11 HG12 VAL 11 -11.177 -7.420 -1.536 79 HG13 VAL 11 3HG1 VAL 11 -9.664 -7.284 -2.433 80 HG21 VAL 11 HG21 VAL 11 -11.537 -5.933 0.484 81 HG22 VAL 11 HG22 VAL 11 -11.233 -4.557 -0.580 82 HG23 VAL 11 HG23 VAL 11 -10.300 -4.749 0.905 83 H CYS 12 H CYS 12 -6.794 -6.542 -0.519 84 HA CYS 12 HA CYS 12 -6.219 -8.360 -2.529 85 HB2 CYS 12 HB2 CYS 12 -4.789 -6.456 -2.164 86 HB3 CYS 12 HB1 CYS 12 -4.401 -6.994 -0.537 87 H ARG 13 H ARG 13 -5.666 -8.618 0.925 88 HA ARG 13 HA ARG 13 -4.319 -11.114 0.834 89 HB2 ARG 13 HB2 ARG 13 -5.735 -9.811 3.162 90 HB3 ARG 13 HB1 ARG 13 -4.484 -11.047 3.246 91 HG2 ARG 13 HG2 ARG 13 -2.866 -9.498 2.289 92 HG3 ARG 13 HG1 ARG 13 -4.115 -8.266 2.163 93 HD2 ARG 13 HD2 ARG 13 -2.810 -7.818 4.116 94 HD3 ARG 13 HD1 ARG 13 -4.402 -8.376 4.622 95 HE ARG 13 HE ARG 13 -2.389 -10.423 4.431 96 HH11 ARG 13 HH11 ARG 13 -4.048 -8.107 6.599 97 HH12 ARG 13 HH12 ARG 13 -3.478 -8.882 8.003 98 HH21 ARG 13 HH21 ARG 13 -1.615 -11.388 6.353 99 HH22 ARG 13 HH22 ARG 13 -2.089 -10.785 7.885 100 H LEU 14 H LEU 14 -7.613 -10.076 1.458 101 HA LEU 14 HA LEU 14 -8.731 -12.512 2.220 102 HB2 LEU 14 HB2 LEU 14 -9.789 -10.301 2.511 103 HB3 LEU 14 HB1 LEU 14 -10.043 -10.210 0.783 104 HG LEU 14 HG LEU 14 -11.543 -12.178 0.931 105 HD11 LEU 14 HD11 LEU 14 -10.635 -13.224 2.925 106 HD12 LEU 14 HD12 LEU 14 -12.353 -12.892 3.134 107 HD13 LEU 14 HD13 LEU 14 -11.156 -11.852 3.903 108 HD21 LEU 14 HD21 LEU 14 -12.271 -9.850 2.710 109 HD22 LEU 14 HD22 LEU 14 -13.409 -10.987 1.985 110 HD23 LEU 14 HD23 LEU 14 -12.456 -9.917 0.957 111 H ARG 15 H ARG 15 -8.349 -11.029 -0.964 112 HA ARG 15 HA ARG 15 -9.778 -13.037 -2.383 113 HB2 ARG 15 HB2 ARG 15 -7.597 -11.245 -3.463 114 HB3 ARG 15 HB1 ARG 15 -8.777 -12.132 -4.411 115 HG2 ARG 15 HG2 ARG 15 -9.325 -9.845 -2.539 116 HG3 ARG 15 HG1 ARG 15 -9.372 -9.795 -4.295 117 HD2 ARG 15 HD2 ARG 15 -11.242 -11.401 -4.262 118 HD3 ARG 15 HD1 ARG 15 -11.201 -11.392 -2.494 119 HE ARG 15 HE ARG 15 -11.535 -8.876 -3.913 120 HH11 ARG 15 HH11 ARG 15 -13.044 -11.382 -1.866 121 HH12 ARG 15 HH12 ARG 15 -14.377 -10.417 -1.455 122 HH21 ARG 15 HH21 ARG 15 -13.389 -7.572 -3.325 123 HH22 ARG 15 HH22 ARG 15 -14.590 -8.216 -2.323 124 H CYS 16 H CYS 16 -6.377 -12.636 -1.560 125 HA CYS 16 HA CYS 16 -5.557 -14.894 -3.014 126 HB2 CYS 16 HB2 CYS 16 -4.238 -13.354 -0.804 127 HB3 CYS 16 HB1 CYS 16 -3.486 -14.745 -1.578 128 H GLN 17 H GLN 17 -6.484 -14.512 0.414 129 HA GLN 17 HA GLN 17 -5.734 -17.150 1.024 130 HB2 GLN 17 HB2 GLN 17 -7.074 -16.941 3.097 131 HB3 GLN 17 HB1 GLN 17 -5.916 -15.644 2.861 132 HG2 GLN 17 HG2 GLN 17 -7.668 -14.177 2.159 133 HG3 GLN 17 HG1 GLN 17 -8.855 -15.477 2.274 134 HE21 GLN 17 1HE2 GLN 17 -9.479 -16.199 4.277 135 HE22 GLN 17 2HE2 GLN 17 -9.252 -15.281 5.713 136 H VAL 18 H VAL 18 -8.654 -15.938 -0.373 137 HA VAL 18 HA VAL 18 -9.933 -18.466 0.051 138 HB VAL 18 HB VAL 18 -11.357 -16.474 -0.005 139 HG11 VAL 18 HG11 VAL 18 -10.103 -15.154 -1.535 140 HG12 VAL 18 HG12 VAL 18 -11.783 -15.276 -2.082 141 HG13 VAL 18 3HG1 VAL 18 -10.511 -16.246 -2.853 142 HG21 VAL 18 HG21 VAL 18 -12.363 -18.604 -0.662 143 HG22 VAL 18 HG22 VAL 18 -11.931 -18.290 -2.342 144 HG23 VAL 18 HG23 VAL 18 -13.101 -17.254 -1.525 145 H ALA 19 H ALA 19 -8.158 -16.942 -2.546 146 HA ALA 19 HA ALA 19 -8.850 -18.986 -4.460 147 HB1 ALA 19 HB1 ALA 19 -8.459 -16.665 -5.160 148 HB2 ALA 19 HB2 ALA 19 -7.399 -17.803 -5.994 149 HB3 ALA 19 HB3 ALA 19 -6.771 -16.817 -4.673 150 H GLU 20 H GLU 20 -5.888 -18.084 -2.721 151 HA GLU 20 HA GLU 20 -4.545 -20.425 -3.789 152 HB2 GLU 20 HB2 GLU 20 -3.534 -18.139 -2.102 153 HB3 GLU 20 HB1 GLU 20 -2.538 -19.462 -2.679 154 HG2 GLU 20 HG2 GLU 20 -3.945 -17.385 -4.337 155 HG3 GLU 20 HG1 GLU 20 -2.208 -17.550 -4.085 156 H ARG 21 H ARG 21 -3.254 -21.732 -2.275 157 HA ARG 21 HA ARG 21 -4.515 -21.940 0.352 158 HB2 ARG 21 HB2 ARG 21 -4.625 -24.380 0.137 159 HB3 ARG 21 HB1 ARG 21 -5.579 -23.584 -1.104 160 HG2 ARG 21 HG2 ARG 21 -3.661 -23.927 -2.681 161 HG3 ARG 21 HG1 ARG 21 -2.897 -24.911 -1.431 162 HD2 ARG 21 HD2 ARG 21 -4.079 -26.342 -2.987 163 HD3 ARG 21 HD1 ARG 21 -4.888 -26.377 -1.420 164 HE ARG 21 HE ARG 21 -5.929 -24.401 -3.200 165 HH11 ARG 21 HH11 ARG 21 -6.155 -27.840 -2.384 166 HH12 ARG 21 HH12 ARG 21 -7.739 -28.012 -2.947 167 HH21 ARG 21 HH21 ARG 21 -8.101 -24.638 -3.950 168 HH22 ARG 21 HH22 ARG 21 -8.889 -26.143 -3.853 169 H GLY 22 H GLY 22 -1.839 -21.301 -1.125 170 HA2 GLY 22 HA2 GLY 22 -0.100 -22.874 0.660 171 HA3 GLY 22 HA1 GLY 22 0.430 -22.038 -0.802 172 H VAL 23 H VAL 23 1.156 -21.887 2.158 173 HA VAL 23 HA VAL 23 0.233 -19.391 3.115 174 HB VAL 23 HB VAL 23 2.691 -20.951 3.990 175 HG11 VAL 23 HG11 VAL 23 1.137 -18.819 5.450 176 HG12 VAL 23 HG12 VAL 23 2.756 -18.644 4.776 177 HG13 VAL 23 3HG1 VAL 23 2.474 -19.756 6.115 178 HG21 VAL 23 HG21 VAL 23 0.660 -22.298 4.157 179 HG22 VAL 23 HG22 VAL 23 -0.125 -21.014 5.075 180 HG23 VAL 23 HG23 VAL 23 1.260 -21.863 5.758 181 H GLU 24 H GLU 24 3.095 -20.355 1.313 182 HA GLU 24 HA GLU 24 4.303 -17.846 1.548 183 HB2 GLU 24 HB2 GLU 24 5.708 -18.626 -0.448 184 HB3 GLU 24 HB1 GLU 24 5.850 -19.507 1.068 185 HG2 GLU 24 HG2 GLU 24 5.877 -21.032 -0.787 186 HG3 GLU 24 HG1 GLU 24 4.370 -21.247 0.095 187 H GLN 25 H GLN 25 2.003 -19.029 -0.759 188 HA GLN 25 HA GLN 25 2.199 -16.854 -2.556 189 HB2 GLN 25 HB2 GLN 25 -0.169 -18.620 -1.923 190 HB3 GLN 25 HB1 GLN 25 -0.155 -17.429 -3.210 191 HG2 GLN 25 HG2 GLN 25 1.661 -19.820 -3.010 192 HG3 GLN 25 HG1 GLN 25 0.223 -19.702 -4.017 193 HE21 GLN 25 1HE2 GLN 25 0.822 -16.888 -4.787 194 HE22 GLN 25 2HE2 GLN 25 2.130 -17.007 -5.893 195 H GLN 26 H GLN 26 0.250 -17.395 0.320 196 HA GLN 26 HA GLN 26 -1.245 -14.976 0.152 197 HB2 GLN 26 HB2 GLN 26 -0.572 -16.329 2.761 198 HB3 GLN 26 HB1 GLN 26 -2.018 -15.438 2.315 199 HG2 GLN 26 HG2 GLN 26 -1.248 -18.184 1.371 200 HG3 GLN 26 HG1 GLN 26 -2.491 -17.781 2.541 201 HE21 GLN 26 1HE2 GLN 26 -4.064 -18.786 1.397 202 HE22 GLN 26 2HE2 GLN 26 -4.674 -18.161 -0.097 203 H ARG 27 H ARG 27 1.692 -15.891 1.855 204 HA ARG 27 HA ARG 27 2.143 -13.422 3.061 205 HB2 ARG 27 HB2 ARG 27 4.075 -15.606 2.291 206 HB3 ARG 27 HB1 ARG 27 4.588 -14.152 3.134 207 HG2 ARG 27 HG2 ARG 27 3.057 -14.681 4.976 208 HG3 ARG 27 HG1 ARG 27 2.564 -16.148 4.132 209 HD2 ARG 27 HD2 ARG 27 5.395 -15.545 4.969 210 HD3 ARG 27 HD1 ARG 27 4.270 -16.497 5.933 211 HE ARG 27 HE ARG 27 4.223 -17.779 3.598 212 HH11 ARG 27 HH11 ARG 27 6.972 -16.642 5.549 213 HH12 ARG 27 HH12 ARG 27 7.987 -17.943 5.135 214 HH21 ARG 27 HH21 ARG 27 5.697 -19.670 3.070 215 HH22 ARG 27 HH22 ARG 27 7.272 -19.618 3.707 216 H LYS 28 H LYS 28 3.101 -14.572 -0.143 217 HA LYS 28 HA LYS 28 4.477 -12.187 -0.778 218 HB2 LYS 28 HB2 LYS 28 3.410 -14.409 -2.483 219 HB3 LYS 28 HB1 LYS 28 4.020 -12.941 -3.233 220 HG2 LYS 28 HG2 LYS 28 6.180 -13.277 -2.107 221 HG3 LYS 28 HG1 LYS 28 5.556 -14.764 -1.396 222 HD2 LYS 28 HD2 LYS 28 5.638 -14.308 -4.368 223 HD3 LYS 28 HD1 LYS 28 7.004 -14.991 -3.492 224 HE2 LYS 28 HE2 LYS 28 4.208 -16.142 -3.525 225 HE3 LYS 28 HE1 LYS 28 5.544 -16.699 -4.530 226 HZ1 LYS 28 HZ1 LYS 28 6.765 -17.273 -2.546 227 HZ2 LYS 28 HZ2 LYS 28 5.293 -18.083 -2.564 228 HZ3 LYS 28 HZ3 LYS 28 5.516 -16.739 -1.554 229 H CYS 29 H CYS 29 1.127 -13.116 -1.096 230 HA CYS 29 HA CYS 29 0.249 -10.939 -2.606 231 HB2 CYS 29 HB2 CYS 29 -1.075 -12.704 -0.601 232 HB3 CYS 29 HB1 CYS 29 -1.979 -11.375 -1.292 233 H GLU 30 H GLU 30 0.340 -11.271 0.946 234 HA GLU 30 HA GLU 30 -0.441 -8.578 1.258 235 HB2 GLU 30 HB2 GLU 30 0.205 -8.901 3.681 236 HB3 GLU 30 HB1 GLU 30 -1.034 -9.970 3.062 237 HG2 GLU 30 HG2 GLU 30 0.671 -11.735 2.818 238 HG3 GLU 30 HG1 GLU 30 1.852 -10.648 3.552 239 H GLN 31 H GLN 31 2.605 -10.116 0.888 240 HA GLN 31 HA GLN 31 4.313 -8.066 1.730 241 HB2 GLN 31 HB2 GLN 31 5.080 -10.309 1.169 242 HB3 GLN 31 HB1 GLN 31 4.603 -10.067 -0.495 243 HG2 GLN 31 HG2 GLN 31 6.313 -8.360 -0.755 244 HG3 GLN 31 HG1 GLN 31 6.794 -8.579 0.930 245 HE21 GLN 31 1HE2 GLN 31 8.281 -9.004 -1.573 246 HE22 GLN 31 2HE2 GLN 31 8.824 -10.643 -1.482 247 H VAL 32 H VAL 32 3.210 -8.818 -1.580 248 HA VAL 32 HA VAL 32 4.293 -6.484 -2.718 249 HB VAL 32 HB VAL 32 2.078 -8.257 -3.807 250 HG11 VAL 32 HG11 VAL 32 3.877 -6.305 -5.247 251 HG12 VAL 32 HG12 VAL 32 2.160 -6.078 -4.931 252 HG13 VAL 32 3HG1 VAL 32 2.695 -7.373 -6.004 253 HG21 VAL 32 HG21 VAL 32 5.057 -8.321 -4.276 254 HG22 VAL 32 HG22 VAL 32 3.866 -9.325 -5.101 255 HG23 VAL 32 HG23 VAL 32 4.119 -9.506 -3.365 256 H CYS 33 H CYS 33 1.081 -7.232 -1.483 257 HA CYS 33 HA CYS 33 0.090 -4.739 -2.320 258 HB2 CYS 33 HB2 CYS 33 -1.042 -6.830 -0.505 259 HB3 CYS 33 HB1 CYS 33 -1.868 -5.293 -0.752 260 H GLU 34 H GLU 34 1.727 -5.690 0.650 261 HA GLU 34 HA GLU 34 0.955 -3.319 2.030 262 HB2 GLU 34 HB2 GLU 34 1.973 -5.481 3.058 263 HB3 GLU 34 HB1 GLU 34 3.499 -4.830 2.508 264 HG2 GLU 34 HG2 GLU 34 3.248 -2.869 3.832 265 HG3 GLU 34 HG1 GLU 34 1.630 -3.367 4.323 266 H GLU 35 H GLU 35 3.734 -4.222 0.035 267 HA GLU 35 HA GLU 35 4.955 -1.700 0.385 268 HB2 GLU 35 HB2 GLU 35 6.355 -2.307 -1.625 269 HB3 GLU 35 HB1 GLU 35 6.407 -3.453 -0.296 270 HG2 GLU 35 HG2 GLU 35 4.883 -4.902 -1.462 271 HG3 GLU 35 HG1 GLU 35 4.763 -3.745 -2.785 272 H ARG 36 H ARG 36 2.589 -2.914 -1.878 273 HA ARG 36 HA ARG 36 2.442 -0.713 -3.622 274 HB2 ARG 36 HB2 ARG 36 1.138 -2.857 -3.873 275 HB3 ARG 36 HB1 ARG 36 0.099 -2.320 -2.561 276 HG2 ARG 36 HG2 ARG 36 -0.501 -0.330 -3.923 277 HG3 ARG 36 HG1 ARG 36 0.425 -1.014 -5.256 278 HD2 ARG 36 HD2 ARG 36 -1.800 -1.639 -5.680 279 HD3 ARG 36 HD1 ARG 36 -1.041 -3.073 -4.999 280 HE ARG 36 HE ARG 36 -2.395 -1.381 -3.091 281 HH11 ARG 36 HH11 ARG 36 -2.675 -4.216 -5.191 282 HH12 ARG 36 HH12 ARG 36 -4.128 -4.760 -4.488 283 HH21 ARG 36 HH21 ARG 36 -4.390 -2.113 -2.158 284 HH22 ARG 36 HH22 ARG 36 -5.124 -3.562 -2.729 285 H LEU 37 H LEU 37 0.830 -1.384 -0.549 286 HA LEU 37 HA LEU 37 -0.565 0.986 -0.204 287 HB2 LEU 37 HB2 LEU 37 0.382 -1.227 1.473 288 HB3 LEU 37 HB1 LEU 37 0.110 0.252 2.353 289 HG LEU 37 HG LEU 37 -1.802 -1.344 2.378 290 HD11 LEU 37 HD11 LEU 37 -2.090 0.988 2.818 291 HD12 LEU 37 HD12 LEU 37 -3.488 0.323 1.965 292 HD13 LEU 37 HD13 LEU 37 -2.307 1.319 1.094 293 HD21 LEU 37 HD21 LEU 37 -3.241 -1.507 0.400 294 HD22 LEU 37 HD22 LEU 37 -1.647 -2.191 0.082 295 HD23 LEU 37 HD23 LEU 37 -2.061 -0.595 -0.542 296 H ARG 38 H ARG 38 2.708 0.141 0.784 297 HA ARG 38 HA ARG 38 3.366 2.572 2.031 298 HB2 ARG 38 HB2 ARG 38 5.206 0.653 0.589 299 HB3 ARG 38 HB1 ARG 38 5.734 1.946 1.652 300 HG2 ARG 38 HG2 ARG 38 4.073 -0.440 2.454 301 HG3 ARG 38 HG1 ARG 38 5.787 -0.202 2.794 302 HD2 ARG 38 HD2 ARG 38 3.512 1.513 3.805 303 HD3 ARG 38 HD1 ARG 38 4.421 0.330 4.736 304 HE ARG 38 HE ARG 38 6.412 1.769 4.172 305 HH11 ARG 38 HH11 ARG 38 3.136 3.166 4.565 306 HH12 ARG 38 HH12 ARG 38 3.751 4.635 5.143 307 HH21 ARG 38 HH21 ARG 38 7.160 3.847 4.984 308 HH22 ARG 38 HH22 ARG 38 6.011 5.044 5.368 309 H GLU 39 H GLU 39 3.601 1.608 -1.348 310 HA GLU 39 HA GLU 39 4.835 3.975 -2.282 311 HB2 GLU 39 HB2 GLU 39 3.032 2.018 -3.710 312 HB3 GLU 39 HB1 GLU 39 3.979 3.269 -4.502 313 HG2 GLU 39 HG2 GLU 39 5.133 1.031 -2.857 314 HG3 GLU 39 HG1 GLU 39 4.998 1.019 -4.612 315 H ARG 40 H ARG 40 1.494 3.025 -1.834 316 HA ARG 40 HA ARG 40 0.336 5.329 -3.013 317 HB2 ARG 40 HB2 ARG 40 -0.828 3.477 -0.921 318 HB3 ARG 40 HB1 ARG 40 -1.735 4.691 -1.804 319 HG2 ARG 40 HG2 ARG 40 -0.388 2.264 -2.990 320 HG3 ARG 40 HG1 ARG 40 -2.117 2.466 -2.713 321 HD2 ARG 40 HD2 ARG 40 -0.398 4.091 -4.596 322 HD3 ARG 40 HD1 ARG 40 -1.569 2.858 -5.050 323 HE ARG 40 HE ARG 40 -2.933 4.704 -3.530 324 HH11 ARG 40 HH11 ARG 40 -1.298 4.623 -6.672 325 HH12 ARG 40 HH12 ARG 40 -2.174 5.927 -7.315 326 HH21 ARG 40 HH21 ARG 40 -4.099 6.524 -4.405 327 HH22 ARG 40 HH22 ARG 40 -3.798 7.042 -5.993 328 H GLU 41 H GLU 41 1.273 4.552 0.294 329 HA GLU 41 HA GLU 41 0.215 6.893 1.481 330 HB2 GLU 41 HB2 GLU 41 2.453 5.113 2.418 331 HB3 GLU 41 HB1 GLU 41 1.717 6.381 3.378 332 HG2 GLU 41 HG2 GLU 41 -0.442 5.178 3.200 333 HG3 GLU 41 HG1 GLU 41 0.410 3.875 2.367 334 H GLN 42 H GLN 42 3.519 6.094 0.418 335 HA GLN 42 HA GLN 42 4.373 8.733 1.259 336 HB2 GLN 42 HB2 GLN 42 5.747 6.687 1.705 337 HB3 GLN 42 HB1 GLN 42 6.024 6.553 -0.024 338 HG2 GLN 42 HG2 GLN 42 7.920 7.578 1.111 339 HG3 GLN 42 HG1 GLN 42 7.171 8.696 -0.028 340 HE21 GLN 42 1HE2 GLN 42 7.944 10.507 1.012 341 HE22 GLN 42 2HE2 GLN 42 7.367 11.037 2.548 342 H GLY 43 H GLY 43 3.198 7.331 -1.562 343 HA2 GLY 43 HA2 GLY 43 4.544 9.194 -3.309 344 HA3 GLY 43 HA1 GLY 43 3.320 8.013 -3.771 345 H ARG 44 H ARG 44 3.652 10.942 -1.775 346 HA ARG 44 HA ARG 44 2.240 12.649 -1.252 347 HB2 ARG 44 HB2 ARG 44 1.503 12.193 -4.142 348 HB3 ARG 44 HB1 ARG 44 1.079 13.635 -3.222 349 HG2 ARG 44 HG2 ARG 44 3.292 14.333 -3.057 350 HG3 ARG 44 HG1 ARG 44 3.919 12.739 -3.472 351 HD2 ARG 44 HD2 ARG 44 4.233 14.177 -5.320 352 HD3 ARG 44 HD1 ARG 44 2.997 12.987 -5.700 353 HE ARG 44 HE ARG 44 2.322 15.772 -4.923 354 HH11 ARG 44 HH11 ARG 44 1.853 13.017 -7.125 355 HH12 ARG 44 HH12 ARG 44 0.735 13.814 -8.118 356 HH21 ARG 44 HH21 ARG 44 0.843 16.887 -6.340 357 HH22 ARG 44 HH22 ARG 44 0.147 16.079 -7.668 358 H GLY 45 H GLY 45 1.291 10.168 -0.424 359 HA2 GLY 45 HA2 GLY 45 -1.355 9.580 -1.198 360 HA3 GLY 45 HA1 GLY 45 -0.560 9.030 0.269 361 H GLU 46 H GLU 46 -0.109 11.329 1.600 362 HA GLU 46 HA GLU 46 -2.847 12.309 2.036 363 HB2 GLU 46 HB2 GLU 46 -2.146 12.891 4.303 364 HB3 GLU 46 HB1 GLU 46 -1.844 11.192 3.976 365 HG2 GLU 46 HG2 GLU 46 0.515 11.684 3.592 366 HG3 GLU 46 HG1 GLU 46 0.211 13.389 3.920 367 H ASP 47 H ASP 47 0.191 13.139 0.950 368 HA ASP 47 HA ASP 47 -0.058 15.953 1.548 369 HB2 ASP 47 HB2 ASP 47 2.107 14.431 0.078 370 HB3 ASP 47 HB1 ASP 47 2.104 16.175 0.261 371 H VAL 48 H VAL 48 -1.688 16.707 0.437 372 HA VAL 48 HA VAL 48 -1.832 16.136 -2.372 373 HB VAL 48 HB VAL 48 -3.940 17.591 -2.375 374 HG11 VAL 48 HG11 VAL 48 -4.039 15.167 -2.326 375 HG12 VAL 48 HG12 VAL 48 -5.304 15.846 -1.300 376 HG13 VAL 48 3HG1 VAL 48 -3.842 15.176 -0.575 377 HG21 VAL 48 HG21 VAL 48 -3.571 17.378 0.618 378 HG22 VAL 48 HG22 VAL 48 -5.006 17.999 -0.204 379 HG23 VAL 48 HG23 VAL 48 -3.469 18.859 -0.332 380 H ASP 49 H ASP 49 0.113 16.958 -2.821 381 HA ASP 49 HA ASP 49 0.032 19.705 -3.708 382 HB2 ASP 49 HB2 ASP 49 1.137 19.846 -1.501 383 HB3 ASP 49 HB1 ASP 49 2.263 18.582 -1.982 Start of MODEL 18 1 H PCA 1 H PGL 1 -8.896 8.922 -0.331 2 HA PCA 1 HA PGL 1 -10.525 10.767 -1.132 3 HB2 PCA 1 HB1 PGL 1 -9.606 12.184 -2.649 4 HB3 PCA 1 HB2 PGL 1 -9.362 10.826 -3.781 5 HG2 PCA 1 HG1 PGL 1 -7.383 12.157 -2.111 6 HG3 PCA 1 HG2 PGL 1 -7.142 10.837 -3.307 7 H ARG 2 H ARG 2 -9.163 7.853 -2.282 8 HA ARG 2 HA ARG 2 -11.498 7.332 -3.990 9 HB2 ARG 2 HB2 ARG 2 -8.909 5.788 -3.742 10 HB3 ARG 2 HB1 ARG 2 -10.231 5.376 -4.819 11 HG2 ARG 2 HG2 ARG 2 -8.571 7.885 -4.933 12 HG3 ARG 2 HG1 ARG 2 -8.432 6.497 -6.014 13 HD2 ARG 2 HD2 ARG 2 -10.736 6.883 -6.780 14 HD3 ARG 2 HD1 ARG 2 -10.849 8.268 -5.692 15 HE ARG 2 HE ARG 2 -8.709 8.314 -7.639 16 HH11 ARG 2 HH11 ARG 2 -11.988 9.397 -6.816 17 HH12 ARG 2 HH12 ARG 2 -11.965 10.728 -7.872 18 HH21 ARG 2 HH21 ARG 2 -8.698 10.108 -9.137 19 HH22 ARG 2 HH22 ARG 2 -10.032 11.158 -9.204 20 H GLY 3 H GLY 3 -10.500 6.805 -0.854 21 HA2 GLY 3 HA2 GLY 3 -12.376 5.623 0.328 22 HA3 GLY 3 HA1 GLY 3 -11.875 4.261 -0.682 23 H SER 4 H SER 4 -11.324 3.121 1.145 24 HA SER 4 HA SER 4 -9.161 4.149 2.806 25 HB2 SER 4 HB2 SER 4 -10.840 1.659 3.072 26 HB3 SER 4 HB1 SER 4 -9.690 2.263 4.264 27 HG SER 4 HG SER 4 -12.243 2.953 3.826 28 HA PRO 5 HA PRO 5 -6.366 1.681 0.166 29 HB2 PRO 5 HB2 PRO 5 -4.360 2.567 2.155 30 HB3 PRO 5 HB1 PRO 5 -4.359 2.756 0.400 31 HG2 PRO 5 HG2 PRO 5 -4.800 4.842 2.021 32 HG3 PRO 5 HG1 PRO 5 -5.632 4.678 0.465 33 HD2 PRO 5 HD2 PRO 5 -6.659 4.149 3.226 34 HD3 PRO 5 HD1 PRO 5 -7.478 4.889 1.832 35 H ARG 6 H ARG 6 -6.560 1.675 3.647 36 HA ARG 6 HA ARG 6 -5.287 -0.811 4.050 37 HB2 ARG 6 HB2 ARG 6 -6.384 -0.784 6.308 38 HB3 ARG 6 HB1 ARG 6 -5.421 0.628 5.935 39 HG2 ARG 6 HG2 ARG 6 -7.578 1.788 5.316 40 HG3 ARG 6 HG1 ARG 6 -8.414 0.397 6.011 41 HD2 ARG 6 HD2 ARG 6 -8.197 2.194 7.655 42 HD3 ARG 6 HD1 ARG 6 -7.267 0.775 8.145 43 HE ARG 6 HE ARG 6 -5.825 2.771 6.636 44 HH11 ARG 6 HH11 ARG 6 -6.692 1.729 9.904 45 HH12 ARG 6 HH12 ARG 6 -5.277 2.310 10.625 46 HH21 ARG 6 HH21 ARG 6 -3.861 3.610 7.658 47 HH22 ARG 6 HH22 ARG 6 -3.658 3.404 9.330 48 H ALA 7 H ALA 7 -8.464 -0.020 3.001 49 HA ALA 7 HA ALA 7 -9.572 -2.594 3.567 50 HB1 ALA 7 HB1 ALA 7 -11.044 -0.639 3.250 51 HB2 ALA 7 HB2 ALA 7 -11.406 -1.905 2.078 52 HB3 ALA 7 HB3 ALA 7 -10.475 -0.490 1.588 53 H GLU 8 H GLU 8 -8.122 -0.966 0.822 54 HA GLU 8 HA GLU 8 -8.234 -2.963 -1.133 55 HB2 GLU 8 HB2 GLU 8 -5.952 -1.050 -0.591 56 HB3 GLU 8 HB1 GLU 8 -6.256 -1.888 -2.102 57 HG2 GLU 8 HG2 GLU 8 -8.053 0.175 -0.857 58 HG3 GLU 8 HG1 GLU 8 -6.917 0.470 -2.169 59 H TYR 9 H TYR 9 -6.052 -2.422 1.500 60 HA TYR 9 HA TYR 9 -4.144 -4.415 0.965 61 HB2 TYR 9 HB2 TYR 9 -3.751 -2.532 2.469 62 HB3 TYR 9 HB1 TYR 9 -4.973 -3.144 3.568 63 HD1 TYR 9 HD1 TYR 9 -1.806 -4.196 1.940 64 HD2 TYR 9 HD2 TYR 9 -4.305 -4.401 5.352 65 HE1 TYR 9 HE1 TYR 9 -0.085 -5.461 3.085 66 HE2 TYR 9 HE2 TYR 9 -2.615 -5.669 6.551 67 HH TYR 9 HH TYR 9 0.630 -5.971 5.426 68 H GLU 10 H GLU 10 -6.824 -4.406 3.320 69 HA GLU 10 HA GLU 10 -6.438 -7.078 4.088 70 HB2 GLU 10 HB2 GLU 10 -8.739 -5.193 4.481 71 HB3 GLU 10 HB1 GLU 10 -8.703 -6.831 5.149 72 HG2 GLU 10 HG2 GLU 10 -6.614 -4.750 5.693 73 HG3 GLU 10 HG1 GLU 10 -8.015 -5.028 6.723 74 H VAL 11 H VAL 11 -8.599 -5.666 1.686 75 HA VAL 11 HA VAL 11 -10.067 -8.006 1.127 76 HB VAL 11 HB VAL 11 -9.420 -5.645 -0.688 77 HG11 VAL 11 HG11 VAL 11 -11.428 -7.857 -1.140 78 HG12 VAL 11 HG12 VAL 11 -9.937 -7.627 -2.051 79 HG13 VAL 11 3HG1 VAL 11 -11.224 -6.425 -2.149 80 HG21 VAL 11 HG21 VAL 11 -10.790 -5.102 1.251 81 HG22 VAL 11 HG22 VAL 11 -11.920 -6.388 0.829 82 HG23 VAL 11 HG23 VAL 11 -11.736 -4.993 -0.233 83 H CYS 12 H CYS 12 -7.101 -6.748 -0.270 84 HA CYS 12 HA CYS 12 -6.535 -8.649 -2.196 85 HB2 CYS 12 HB2 CYS 12 -5.226 -6.644 -1.971 86 HB3 CYS 12 HB1 CYS 12 -4.720 -7.101 -0.354 87 H ARG 13 H ARG 13 -5.790 -8.680 1.248 88 HA ARG 13 HA ARG 13 -4.397 -11.160 1.207 89 HB2 ARG 13 HB2 ARG 13 -5.699 -9.749 3.554 90 HB3 ARG 13 HB1 ARG 13 -4.461 -10.998 3.659 91 HG2 ARG 13 HG2 ARG 13 -2.836 -9.512 2.620 92 HG3 ARG 13 HG1 ARG 13 -4.081 -8.307 2.366 93 HD2 ARG 13 HD2 ARG 13 -2.843 -7.593 4.250 94 HD3 ARG 13 HD1 ARG 13 -4.377 -8.190 4.854 95 HE ARG 13 HE ARG 13 -2.149 -10.067 4.915 96 HH11 ARG 13 HH11 ARG 13 -4.135 -7.797 6.783 97 HH12 ARG 13 HH12 ARG 13 -3.469 -8.267 8.281 98 HH21 ARG 13 HH21 ARG 13 -1.260 -10.636 6.881 99 HH22 ARG 13 HH22 ARG 13 -1.771 -9.963 8.372 100 H LEU 14 H LEU 14 -7.716 -10.183 1.842 101 HA LEU 14 HA LEU 14 -8.737 -12.614 2.799 102 HB2 LEU 14 HB2 LEU 14 -9.996 -10.509 2.930 103 HB3 LEU 14 HB1 LEU 14 -10.126 -10.474 1.186 104 HG LEU 14 HG LEU 14 -11.491 -12.533 1.264 105 HD11 LEU 14 HD11 LEU 14 -12.421 -13.268 3.407 106 HD12 LEU 14 HD12 LEU 14 -11.323 -12.164 4.241 107 HD13 LEU 14 HD13 LEU 14 -10.678 -13.511 3.304 108 HD21 LEU 14 HD21 LEU 14 -13.504 -11.485 2.166 109 HD22 LEU 14 HD22 LEU 14 -12.568 -10.354 1.187 110 HD23 LEU 14 HD23 LEU 14 -12.514 -10.256 2.948 111 H ARG 15 H ARG 15 -8.557 -11.307 -0.462 112 HA ARG 15 HA ARG 15 -9.808 -13.303 -1.934 113 HB2 ARG 15 HB2 ARG 15 -7.361 -11.709 -2.666 114 HB3 ARG 15 HB1 ARG 15 -8.276 -12.690 -3.793 115 HG2 ARG 15 HG2 ARG 15 -10.209 -11.261 -3.486 116 HG3 ARG 15 HG1 ARG 15 -9.320 -10.301 -2.296 117 HD2 ARG 15 HD2 ARG 15 -7.672 -9.709 -3.979 118 HD3 ARG 15 HD1 ARG 15 -8.513 -10.703 -5.164 119 HE ARG 15 HE ARG 15 -10.388 -8.966 -4.283 120 HH11 ARG 15 HH11 ARG 15 -7.150 -8.547 -5.673 121 HH12 ARG 15 HH12 ARG 15 -7.540 -7.107 -6.479 122 HH21 ARG 15 HH21 ARG 15 -10.910 -6.994 -5.364 123 HH22 ARG 15 HH22 ARG 15 -9.751 -6.166 -6.283 124 H CYS 16 H CYS 16 -6.402 -13.051 -1.081 125 HA CYS 16 HA CYS 16 -5.790 -15.503 -2.292 126 HB2 CYS 16 HB2 CYS 16 -4.199 -13.764 -0.441 127 HB3 CYS 16 HB1 CYS 16 -3.550 -15.163 -1.300 128 H GLN 17 H GLN 17 -6.679 -14.685 1.001 129 HA GLN 17 HA GLN 17 -5.879 -17.190 2.065 130 HB2 GLN 17 HB2 GLN 17 -7.953 -15.226 3.048 131 HB3 GLN 17 HB1 GLN 17 -7.437 -16.642 3.949 132 HG2 GLN 17 HG2 GLN 17 -5.147 -15.755 3.990 133 HG3 GLN 17 HG1 GLN 17 -5.706 -14.327 3.128 134 HE21 GLN 17 1HE2 GLN 17 -7.011 -12.847 4.203 135 HE22 GLN 17 2HE2 GLN 17 -7.107 -12.793 5.922 136 H VAL 18 H VAL 18 -8.701 -16.088 0.402 137 HA VAL 18 HA VAL 18 -10.221 -18.473 1.001 138 HB VAL 18 HB VAL 18 -10.847 -16.107 -0.790 139 HG11 VAL 18 HG11 VAL 18 -12.655 -18.360 0.065 140 HG12 VAL 18 HG12 VAL 18 -12.040 -18.095 -1.566 141 HG13 VAL 18 3HG1 VAL 18 -13.148 -16.930 -0.840 142 HG21 VAL 18 HG21 VAL 18 -11.869 -16.851 1.949 143 HG22 VAL 18 HG22 VAL 18 -12.416 -15.480 0.982 144 HG23 VAL 18 HG23 VAL 18 -10.755 -15.537 1.570 145 H ALA 19 H ALA 19 -8.720 -17.028 -1.878 146 HA ALA 19 HA ALA 19 -9.548 -19.279 -3.494 147 HB1 ALA 19 HB1 ALA 19 -8.656 -18.054 -5.368 148 HB2 ALA 19 HB2 ALA 19 -7.919 -16.880 -4.276 149 HB3 ALA 19 HB3 ALA 19 -9.675 -17.007 -4.378 150 H GLU 20 H GLU 20 -6.492 -18.014 -2.247 151 HA GLU 20 HA GLU 20 -5.042 -19.995 -3.763 152 HB2 GLU 20 HB2 GLU 20 -4.037 -17.821 -1.922 153 HB3 GLU 20 HB1 GLU 20 -3.023 -18.851 -2.918 154 HG2 GLU 20 HG2 GLU 20 -5.051 -16.853 -3.906 155 HG3 GLU 20 HG1 GLU 20 -3.301 -16.665 -3.933 156 H ARG 21 H ARG 21 -4.570 -21.871 -2.981 157 HA ARG 21 HA ARG 21 -5.176 -22.432 -0.213 158 HB2 ARG 21 HB2 ARG 21 -4.901 -24.837 -0.845 159 HB3 ARG 21 HB1 ARG 21 -6.135 -23.988 -1.750 160 HG2 ARG 21 HG2 ARG 21 -5.038 -25.370 -3.311 161 HG3 ARG 21 HG1 ARG 21 -4.415 -23.755 -3.610 162 HD2 ARG 21 HD2 ARG 21 -2.629 -25.396 -3.701 163 HD3 ARG 21 HD1 ARG 21 -2.403 -24.316 -2.325 164 HE ARG 21 HE ARG 21 -3.802 -26.477 -1.364 165 HH11 ARG 21 HH11 ARG 21 -0.626 -25.979 -2.861 166 HH12 ARG 21 HH12 ARG 21 0.075 -27.338 -2.113 167 HH21 ARG 21 HH21 ARG 21 -2.833 -28.264 -0.326 168 HH22 ARG 21 HH22 ARG 21 -1.196 -28.665 -0.604 169 H GLY 22 H GLY 22 -2.600 -21.310 -1.552 170 HA2 GLY 22 HA2 GLY 22 -0.767 -22.896 0.112 171 HA3 GLY 22 HA1 GLY 22 -0.294 -21.968 -1.310 172 H VAL 23 H VAL 23 0.381 -21.961 1.674 173 HA VAL 23 HA VAL 23 -0.482 -19.476 2.680 174 HB VAL 23 HB VAL 23 0.241 -21.284 4.176 175 HG11 VAL 23 HG11 VAL 23 2.050 -22.242 2.884 176 HG12 VAL 23 HG12 VAL 23 2.602 -21.833 4.508 177 HG13 VAL 23 3HG1 VAL 23 3.025 -20.797 3.145 178 HG21 VAL 23 HG21 VAL 23 1.959 -18.825 4.451 179 HG22 VAL 23 HG22 VAL 23 1.604 -19.975 5.740 180 HG23 VAL 23 HG23 VAL 23 0.306 -19.011 5.033 181 H GLU 24 H GLU 24 2.288 -20.415 0.768 182 HA GLU 24 HA GLU 24 3.682 -17.988 1.194 183 HB2 GLU 24 HB2 GLU 24 4.054 -20.079 -0.957 184 HB3 GLU 24 HB1 GLU 24 5.105 -18.694 -0.709 185 HG2 GLU 24 HG2 GLU 24 4.585 -20.880 1.282 186 HG3 GLU 24 HG1 GLU 24 6.049 -20.667 0.314 187 H GLN 25 H GLN 25 1.463 -19.144 -1.224 188 HA GLN 25 HA GLN 25 1.594 -16.944 -2.958 189 HB2 GLN 25 HB2 GLN 25 -0.764 -18.708 -2.268 190 HB3 GLN 25 HB1 GLN 25 -0.756 -17.561 -3.597 191 HG2 GLN 25 HG2 GLN 25 1.047 -19.960 -3.303 192 HG3 GLN 25 HG1 GLN 25 -0.331 -19.814 -4.390 193 HE21 GLN 25 1HE2 GLN 25 2.481 -20.326 -4.954 194 HE22 GLN 25 2HE2 GLN 25 2.983 -19.071 -6.026 195 H GLN 26 H GLN 26 -0.385 -17.544 -0.123 196 HA GLN 26 HA GLN 26 -1.776 -15.098 -0.039 197 HB2 GLN 26 HB2 GLN 26 -0.982 -17.019 2.158 198 HB3 GLN 26 HB1 GLN 26 -2.051 -15.648 2.411 199 HG2 GLN 26 HG2 GLN 26 -3.668 -16.570 0.874 200 HG3 GLN 26 HG1 GLN 26 -2.574 -17.886 0.469 201 HE21 GLN 26 1HE2 GLN 26 -4.199 -19.361 1.069 202 HE22 GLN 26 2HE2 GLN 26 -4.557 -19.705 2.713 203 H ARG 27 H ARG 27 1.347 -15.985 1.428 204 HA ARG 27 HA ARG 27 1.683 -13.454 2.656 205 HB2 ARG 27 HB2 ARG 27 3.852 -15.401 1.860 206 HB3 ARG 27 HB1 ARG 27 4.083 -14.000 2.889 207 HG2 ARG 27 HG2 ARG 27 2.316 -15.063 4.397 208 HG3 ARG 27 HG1 ARG 27 2.610 -16.541 3.474 209 HD2 ARG 27 HD2 ARG 27 4.616 -14.953 5.080 210 HD3 ARG 27 HD1 ARG 27 3.985 -16.546 5.453 211 HE ARG 27 HE ARG 27 5.166 -17.381 3.491 212 HH11 ARG 27 HH11 ARG 27 6.206 -14.200 4.719 213 HH12 ARG 27 HH12 ARG 27 7.811 -14.368 4.176 214 HH21 ARG 27 HH21 ARG 27 7.326 -17.565 2.744 215 HH22 ARG 27 HH22 ARG 27 8.480 -16.317 3.011 216 H LYS 28 H LYS 28 2.565 -14.642 -0.511 217 HA LYS 28 HA LYS 28 4.072 -12.370 -1.277 218 HB2 LYS 28 HB2 LYS 28 2.568 -14.385 -2.948 219 HB3 LYS 28 HB1 LYS 28 3.615 -13.141 -3.615 220 HG2 LYS 28 HG2 LYS 28 4.494 -15.289 -1.697 221 HG3 LYS 28 HG1 LYS 28 4.710 -15.348 -3.445 222 HD2 LYS 28 HD2 LYS 28 6.149 -13.412 -3.381 223 HD3 LYS 28 HD1 LYS 28 5.834 -13.174 -1.663 224 HE2 LYS 28 HE2 LYS 28 7.998 -14.222 -2.027 225 HE3 LYS 28 HE1 LYS 28 6.894 -15.291 -1.164 226 HZ1 LYS 28 HZ1 LYS 28 6.465 -16.440 -3.255 227 HZ2 LYS 28 HZ2 LYS 28 8.098 -16.487 -2.864 228 HZ3 LYS 28 HZ3 LYS 28 7.556 -15.443 -4.054 229 H CYS 29 H CYS 29 0.683 -13.197 -1.592 230 HA CYS 29 HA CYS 29 -0.273 -10.939 -2.882 231 HB2 CYS 29 HB2 CYS 29 -1.417 -12.682 -0.734 232 HB3 CYS 29 HB1 CYS 29 -2.394 -11.449 -1.485 233 H GLU 30 H GLU 30 0.248 -11.525 0.584 234 HA GLU 30 HA GLU 30 -0.607 -9.035 1.521 235 HB2 GLU 30 HB2 GLU 30 1.500 -10.857 2.710 236 HB3 GLU 30 HB1 GLU 30 0.694 -9.545 3.553 237 HG2 GLU 30 HG2 GLU 30 -1.455 -10.736 3.272 238 HG3 GLU 30 HG1 GLU 30 -0.576 -12.064 2.516 239 H GLN 31 H GLN 31 2.617 -10.169 0.669 240 HA GLN 31 HA GLN 31 4.050 -7.870 1.266 241 HB2 GLN 31 HB2 GLN 31 5.143 -9.973 0.763 242 HB3 GLN 31 HB1 GLN 31 4.573 -9.898 -0.899 243 HG2 GLN 31 HG2 GLN 31 5.895 -7.846 -1.233 244 HG3 GLN 31 HG1 GLN 31 6.513 -8.004 0.408 245 HE21 GLN 31 1HE2 GLN 31 8.602 -8.195 -0.288 246 HE22 GLN 31 2HE2 GLN 31 9.192 -9.618 -1.070 247 H VAL 32 H VAL 32 2.820 -8.811 -1.956 248 HA VAL 32 HA VAL 32 3.690 -6.470 -3.231 249 HB VAL 32 HB VAL 32 1.407 -8.301 -4.061 250 HG11 VAL 32 HG11 VAL 32 1.313 -6.151 -5.216 251 HG12 VAL 32 HG12 VAL 32 1.777 -7.444 -6.325 252 HG13 VAL 32 3HG1 VAL 32 2.998 -6.329 -5.706 253 HG21 VAL 32 HG21 VAL 32 4.321 -8.306 -4.831 254 HG22 VAL 32 HG22 VAL 32 3.078 -9.340 -5.531 255 HG23 VAL 32 HG23 VAL 32 3.501 -9.501 -3.824 256 H CYS 33 H CYS 33 0.682 -7.181 -1.545 257 HA CYS 33 HA CYS 33 -0.423 -4.696 -2.362 258 HB2 CYS 33 HB2 CYS 33 -1.349 -6.838 -0.495 259 HB3 CYS 33 HB1 CYS 33 -2.233 -5.320 -0.645 260 H GLU 34 H GLU 34 1.498 -5.726 0.337 261 HA GLU 34 HA GLU 34 0.883 -3.442 1.905 262 HB2 GLU 34 HB2 GLU 34 1.840 -5.651 2.748 263 HB3 GLU 34 HB1 GLU 34 3.356 -5.150 2.034 264 HG2 GLU 34 HG2 GLU 34 3.608 -3.360 3.517 265 HG3 GLU 34 HG1 GLU 34 1.933 -3.479 4.065 266 H GLU 35 H GLU 35 3.197 -4.256 -0.568 267 HA GLU 35 HA GLU 35 4.894 -2.063 -0.376 268 HB2 GLU 35 HB2 GLU 35 3.998 -3.595 -2.813 269 HB3 GLU 35 HB1 GLU 35 5.287 -2.401 -2.834 270 HG2 GLU 35 HG2 GLU 35 5.281 -4.893 -1.144 271 HG3 GLU 35 HG1 GLU 35 6.105 -4.725 -2.692 272 H ARG 36 H ARG 36 1.739 -2.299 -1.984 273 HA ARG 36 HA ARG 36 1.929 0.400 -2.942 274 HB2 ARG 36 HB2 ARG 36 -0.401 0.227 -3.671 275 HB3 ARG 36 HB1 ARG 36 0.494 -1.192 -4.175 276 HG2 ARG 36 HG2 ARG 36 -0.541 -2.468 -2.369 277 HG3 ARG 36 HG1 ARG 36 -1.392 -1.020 -1.836 278 HD2 ARG 36 HD2 ARG 36 -2.551 -0.909 -3.997 279 HD3 ARG 36 HD1 ARG 36 -1.705 -2.363 -4.520 280 HE ARG 36 HE ARG 36 -2.998 -2.952 -2.136 281 HH11 ARG 36 HH11 ARG 36 -3.932 -2.040 -5.402 282 HH12 ARG 36 HH12 ARG 36 -5.373 -2.936 -5.430 283 HH21 ARG 36 HH21 ARG 36 -5.065 -4.262 -2.165 284 HH22 ARG 36 HH22 ARG 36 -5.987 -4.213 -3.566 285 H LEU 37 H LEU 37 0.776 -1.094 -0.045 286 HA LEU 37 HA LEU 37 -0.583 1.187 0.955 287 HB2 LEU 37 HB2 LEU 37 0.335 -1.406 2.049 288 HB3 LEU 37 HB1 LEU 37 0.052 -0.121 3.202 289 HG LEU 37 HG LEU 37 -1.853 -1.708 2.849 290 HD11 LEU 37 HD11 LEU 37 -2.145 0.469 3.852 291 HD12 LEU 37 HD12 LEU 37 -3.539 0.063 2.846 292 HD13 LEU 37 HD13 LEU 37 -2.327 1.207 2.259 293 HD21 LEU 37 HD21 LEU 37 -2.064 -0.277 0.190 294 HD22 LEU 37 HD22 LEU 37 -3.307 -1.315 0.871 295 HD23 LEU 37 HD23 LEU 37 -1.739 -1.992 0.428 296 H ARG 38 H ARG 38 2.675 -0.016 1.243 297 HA ARG 38 HA ARG 38 3.701 1.864 2.998 298 HB2 ARG 38 HB2 ARG 38 5.040 0.441 0.711 299 HB3 ARG 38 HB1 ARG 38 5.910 1.424 1.882 300 HG2 ARG 38 HG2 ARG 38 5.191 -0.037 3.682 301 HG3 ARG 38 HG1 ARG 38 4.247 -0.997 2.541 302 HD2 ARG 38 HD2 ARG 38 6.356 -2.072 3.033 303 HD3 ARG 38 HD1 ARG 38 6.282 -1.564 1.343 304 HE ARG 38 HE ARG 38 7.560 0.237 3.228 305 HH11 ARG 38 HH11 ARG 38 8.033 -2.274 0.721 306 HH12 ARG 38 HH12 ARG 38 9.618 -1.792 0.387 307 HH21 ARG 38 HH21 ARG 38 9.753 0.855 2.748 308 HH22 ARG 38 HH22 ARG 38 10.629 0.008 1.556 309 H GLU 39 H GLU 39 3.155 2.072 -0.462 310 HA GLU 39 HA GLU 39 4.361 4.544 -0.986 311 HB2 GLU 39 HB2 GLU 39 1.883 3.303 -2.186 312 HB3 GLU 39 HB1 GLU 39 2.621 4.774 -2.796 313 HG2 GLU 39 HG2 GLU 39 3.914 2.061 -2.681 314 HG3 GLU 39 HG1 GLU 39 3.241 2.832 -4.118 315 H ARG 40 H ARG 40 1.222 3.748 0.347 316 HA ARG 40 HA ARG 40 0.170 6.385 0.193 317 HB2 ARG 40 HB2 ARG 40 -0.724 4.080 1.923 318 HB3 ARG 40 HB1 ARG 40 -1.632 5.558 1.645 319 HG2 ARG 40 HG2 ARG 40 -0.917 3.486 -0.426 320 HG3 ARG 40 HG1 ARG 40 -2.499 3.724 0.312 321 HD2 ARG 40 HD2 ARG 40 -1.025 5.695 -1.444 322 HD3 ARG 40 HD1 ARG 40 -2.409 4.719 -1.914 323 HE ARG 40 HE ARG 40 -3.139 6.223 0.323 324 HH11 ARG 40 HH11 ARG 40 -2.336 6.757 -3.076 325 HH12 ARG 40 HH12 ARG 40 -3.274 8.169 -3.204 326 HH21 ARG 40 HH21 ARG 40 -4.390 8.183 0.140 327 HH22 ARG 40 HH22 ARG 40 -4.424 9.019 -1.339 328 H GLU 41 H GLU 41 1.945 4.647 2.664 329 HA GLU 41 HA GLU 41 1.576 6.871 4.492 330 HB2 GLU 41 HB2 GLU 41 2.925 5.482 6.088 331 HB3 GLU 41 HB1 GLU 41 1.407 4.779 5.562 332 HG2 GLU 41 HG2 GLU 41 2.686 3.458 3.897 333 HG3 GLU 41 HG1 GLU 41 4.170 4.061 4.638 334 H GLN 42 H GLN 42 3.924 5.880 2.224 335 HA GLN 42 HA GLN 42 5.912 7.626 3.382 336 HB2 GLN 42 HB2 GLN 42 5.893 6.033 0.828 337 HB3 GLN 42 HB1 GLN 42 7.235 7.073 1.303 338 HG2 GLN 42 HG2 GLN 42 7.538 5.779 3.341 339 HG3 GLN 42 HG1 GLN 42 6.177 4.757 2.902 340 HE21 GLN 42 1HE2 GLN 42 6.921 4.677 0.091 341 HE22 GLN 42 2HE2 GLN 42 8.285 3.632 0.009 342 H GLY 43 H GLY 43 3.424 7.700 1.133 343 HA2 GLY 43 HA2 GLY 43 3.995 10.517 0.564 344 HA3 GLY 43 HA1 GLY 43 2.909 9.484 -0.380 345 H ARG 44 H ARG 44 3.372 10.165 3.027 346 HA ARG 44 HA ARG 44 0.614 9.806 3.645 347 HB2 ARG 44 HB2 ARG 44 1.241 10.650 5.939 348 HB3 ARG 44 HB1 ARG 44 2.163 9.264 5.379 349 HG2 ARG 44 HG2 ARG 44 4.033 10.711 4.821 350 HG3 ARG 44 HG1 ARG 44 3.105 12.125 5.315 351 HD2 ARG 44 HD2 ARG 44 3.846 9.828 7.122 352 HD3 ARG 44 HD1 ARG 44 4.746 11.335 7.020 353 HE ARG 44 HE ARG 44 2.084 10.935 8.161 354 HH11 ARG 44 HH11 ARG 44 4.752 13.163 7.453 355 HH12 ARG 44 HH12 ARG 44 4.268 14.317 8.606 356 HH21 ARG 44 HH21 ARG 44 1.472 12.527 9.769 357 HH22 ARG 44 HH22 ARG 44 2.385 13.956 9.956 358 H GLY 45 H GLY 45 2.568 12.562 2.918 359 HA2 GLY 45 HA2 GLY 45 0.198 14.256 3.239 360 HA3 GLY 45 HA1 GLY 45 1.858 14.847 3.291 361 H GLU 46 H GLU 46 -0.001 15.899 1.551 362 HA GLU 46 HA GLU 46 1.233 15.077 -0.940 363 HB2 GLU 46 HB2 GLU 46 -0.939 13.975 -0.898 364 HB3 GLU 46 HB1 GLU 46 -1.730 15.517 -0.606 365 HG2 GLU 46 HG2 GLU 46 -0.882 16.323 -2.781 366 HG3 GLU 46 HG1 GLU 46 -0.200 14.724 -3.072 367 H ASP 47 H ASP 47 2.460 16.814 -0.887 368 HA ASP 47 HA ASP 47 1.122 19.418 -1.242 369 HB2 ASP 47 HB2 ASP 47 2.912 19.339 0.498 370 HB3 ASP 47 HB1 ASP 47 4.053 18.813 -0.732 371 H VAL 48 H VAL 48 3.099 16.970 -2.575 372 HA VAL 48 HA VAL 48 3.374 18.324 -5.149 373 HB VAL 48 HB VAL 48 4.626 15.747 -4.139 374 HG11 VAL 48 HG11 VAL 48 5.252 17.384 -6.586 375 HG12 VAL 48 HG12 VAL 48 4.463 15.808 -6.554 376 HG13 VAL 48 3HG1 VAL 48 6.147 15.962 -6.049 377 HG21 VAL 48 HG21 VAL 48 5.860 18.484 -4.343 378 HG22 VAL 48 HG22 VAL 48 6.719 17.003 -3.912 379 HG23 VAL 48 HG23 VAL 48 5.458 17.637 -2.849 380 H ASP 49 H ASP 49 2.249 17.480 -6.875 381 HA ASP 49 HA ASP 49 0.480 15.217 -6.332 382 HB2 ASP 49 HB2 ASP 49 0.403 17.314 -8.523 383 HB3 ASP 49 HB1 ASP 49 -0.677 15.931 -8.454 Start of MODEL 19 1 H PCA 1 H PGL 1 -14.010 0.280 -8.206 2 HA PCA 1 HA PGL 1 -12.426 -1.225 -9.434 3 HB2 PCA 1 HB1 PGL 1 -12.193 -0.579 -11.615 4 HB3 PCA 1 HB2 PGL 1 -11.149 0.761 -11.062 5 HG2 PCA 1 HG1 PGL 1 -13.953 0.857 -11.951 6 HG3 PCA 1 HG2 PGL 1 -12.815 2.210 -11.619 7 H ARG 2 H ARG 2 -12.369 1.201 -7.430 8 HA ARG 2 HA ARG 2 -9.692 0.720 -6.556 9 HB2 ARG 2 HB2 ARG 2 -9.490 2.585 -8.255 10 HB3 ARG 2 HB1 ARG 2 -10.529 3.545 -7.214 11 HG2 ARG 2 HG2 ARG 2 -8.855 3.376 -5.421 12 HG3 ARG 2 HG1 ARG 2 -7.803 2.475 -6.518 13 HD2 ARG 2 HD2 ARG 2 -7.924 4.417 -8.087 14 HD3 ARG 2 HD1 ARG 2 -8.774 5.310 -6.836 15 HE ARG 2 HE ARG 2 -6.086 4.208 -6.437 16 HH11 ARG 2 HH11 ARG 2 -8.354 6.937 -6.133 17 HH12 ARG 2 HH12 ARG 2 -7.177 8.033 -5.593 18 HH21 ARG 2 HH21 ARG 2 -4.445 5.770 -5.686 19 HH22 ARG 2 HH22 ARG 2 -4.941 7.361 -5.340 20 H GLY 3 H GLY 3 -9.967 0.513 -4.403 21 HA2 GLY 3 HA2 GLY 3 -12.152 2.022 -3.166 22 HA3 GLY 3 HA1 GLY 3 -11.640 0.415 -2.653 23 H SER 4 H SER 4 -11.569 1.644 -0.632 24 HA SER 4 HA SER 4 -9.552 3.540 -0.103 25 HB2 SER 4 HB2 SER 4 -10.922 1.614 1.807 26 HB3 SER 4 HB1 SER 4 -10.164 3.155 2.221 27 HG SER 4 HG SER 4 -11.853 3.695 0.327 28 HA PRO 5 HA PRO 5 -6.101 0.891 -0.741 29 HB2 PRO 5 HB2 PRO 5 -4.312 2.135 0.999 30 HB3 PRO 5 HB1 PRO 5 -4.612 2.593 -0.679 31 HG2 PRO 5 HG2 PRO 5 -5.740 3.742 1.835 32 HG3 PRO 5 HG1 PRO 5 -5.236 4.568 0.351 33 HD2 PRO 5 HD2 PRO 5 -7.812 4.166 0.897 34 HD3 PRO 5 HD1 PRO 5 -7.205 4.016 -0.766 35 H ARG 6 H ARG 6 -6.704 1.625 2.671 36 HA ARG 6 HA ARG 6 -5.178 -0.670 3.563 37 HB2 ARG 6 HB2 ARG 6 -7.058 1.016 5.223 38 HB3 ARG 6 HB1 ARG 6 -5.731 0.018 5.795 39 HG2 ARG 6 HG2 ARG 6 -4.130 1.501 4.671 40 HG3 ARG 6 HG1 ARG 6 -5.460 2.519 4.130 41 HD2 ARG 6 HD2 ARG 6 -4.595 3.576 6.037 42 HD3 ARG 6 HD1 ARG 6 -6.061 2.768 6.581 43 HE ARG 6 HE ARG 6 -3.343 1.740 6.956 44 HH11 ARG 6 HH11 ARG 6 -6.692 2.122 8.147 45 HH12 ARG 6 HH12 ARG 6 -6.361 1.469 9.677 46 HH21 ARG 6 HH21 ARG 6 -2.936 0.831 9.090 47 HH22 ARG 6 HH22 ARG 6 -4.193 0.754 10.247 48 H ALA 7 H ALA 7 -8.462 0.016 2.820 49 HA ALA 7 HA ALA 7 -9.545 -2.335 4.051 50 HB1 ALA 7 HB1 ALA 7 -10.645 -0.617 1.817 51 HB2 ALA 7 HB2 ALA 7 -10.973 -0.399 3.538 52 HB3 ALA 7 HB3 ALA 7 -11.545 -1.847 2.706 53 H GLU 8 H GLU 8 -8.591 -1.345 0.830 54 HA GLU 8 HA GLU 8 -8.980 -3.772 -0.477 55 HB2 GLU 8 HB2 GLU 8 -7.215 -1.422 -1.007 56 HB3 GLU 8 HB1 GLU 8 -7.214 -2.827 -2.065 57 HG2 GLU 8 HG2 GLU 8 -9.648 -1.226 -1.356 58 HG3 GLU 8 HG1 GLU 8 -8.698 -1.001 -2.824 59 H TYR 9 H TYR 9 -6.341 -2.626 1.465 60 HA TYR 9 HA TYR 9 -4.447 -4.609 0.924 61 HB2 TYR 9 HB2 TYR 9 -3.910 -2.660 2.288 62 HB3 TYR 9 HB1 TYR 9 -5.062 -3.163 3.514 63 HD1 TYR 9 HD1 TYR 9 -4.443 -4.674 5.211 64 HD2 TYR 9 HD2 TYR 9 -1.855 -4.047 1.913 65 HE1 TYR 9 HE1 TYR 9 -2.719 -5.943 6.363 66 HE2 TYR 9 HE2 TYR 9 -0.090 -5.310 3.040 67 HH TYR 9 HH TYR 9 0.583 -5.969 5.347 68 H GLU 10 H GLU 10 -6.952 -4.494 3.417 69 HA GLU 10 HA GLU 10 -6.561 -7.104 4.368 70 HB2 GLU 10 HB2 GLU 10 -8.866 -5.197 4.527 71 HB3 GLU 10 HB1 GLU 10 -8.894 -6.795 5.286 72 HG2 GLU 10 HG2 GLU 10 -6.824 -4.694 5.841 73 HG3 GLU 10 HG1 GLU 10 -8.288 -4.924 6.800 74 H VAL 11 H VAL 11 -8.797 -5.819 1.945 75 HA VAL 11 HA VAL 11 -10.079 -8.279 1.446 76 HB VAL 11 HB VAL 11 -9.783 -5.963 -0.509 77 HG11 VAL 11 HG11 VAL 11 -10.506 -8.021 -1.600 78 HG12 VAL 11 HG12 VAL 11 -11.826 -6.852 -1.535 79 HG13 VAL 11 3HG1 VAL 11 -11.795 -8.211 -0.411 80 HG21 VAL 11 HG21 VAL 11 -11.991 -5.252 0.287 81 HG22 VAL 11 HG22 VAL 11 -10.797 -5.233 1.585 82 HG23 VAL 11 HG23 VAL 11 -11.971 -6.545 1.485 83 H CYS 12 H CYS 12 -7.165 -6.840 0.070 84 HA CYS 12 HA CYS 12 -6.581 -8.618 -1.991 85 HB2 CYS 12 HB2 CYS 12 -5.216 -6.645 -1.644 86 HB3 CYS 12 HB1 CYS 12 -4.748 -7.190 -0.042 87 H ARG 13 H ARG 13 -5.921 -8.851 1.435 88 HA ARG 13 HA ARG 13 -4.539 -11.309 1.440 89 HB2 ARG 13 HB2 ARG 13 -6.222 -10.017 3.583 90 HB3 ARG 13 HB1 ARG 13 -5.057 -11.303 3.868 91 HG2 ARG 13 HG2 ARG 13 -3.271 -9.835 3.145 92 HG3 ARG 13 HG1 ARG 13 -4.433 -8.558 2.808 93 HD2 ARG 13 HD2 ARG 13 -3.424 -8.106 4.934 94 HD3 ARG 13 HD1 ARG 13 -5.093 -8.596 5.201 95 HE ARG 13 HE ARG 13 -3.226 -10.756 5.378 96 HH11 ARG 13 HH11 ARG 13 -4.857 -8.150 7.194 97 HH12 ARG 13 HH12 ARG 13 -4.471 -8.820 8.710 98 HH21 ARG 13 HH21 ARG 13 -2.692 -11.616 7.534 99 HH22 ARG 13 HH22 ARG 13 -3.234 -10.757 8.906 100 H LEU 14 H LEU 14 -7.911 -10.453 1.975 101 HA LEU 14 HA LEU 14 -8.989 -12.971 2.466 102 HB2 LEU 14 HB2 LEU 14 -10.188 -10.902 2.896 103 HB3 LEU 14 HB1 LEU 14 -10.225 -10.540 1.187 104 HG LEU 14 HG LEU 14 -11.748 -12.426 0.808 105 HD11 LEU 14 HD11 LEU 14 -11.662 -12.763 3.803 106 HD12 LEU 14 HD12 LEU 14 -11.013 -13.893 2.611 107 HD13 LEU 14 HD13 LEU 14 -12.748 -13.600 2.695 108 HD21 LEU 14 HD21 LEU 14 -12.653 -10.210 1.263 109 HD22 LEU 14 HD22 LEU 14 -12.636 -10.548 2.992 110 HD23 LEU 14 HD23 LEU 14 -13.699 -11.464 1.927 111 H ARG 15 H ARG 15 -8.624 -11.238 -0.592 112 HA ARG 15 HA ARG 15 -9.830 -13.066 -2.332 113 HB2 ARG 15 HB2 ARG 15 -7.483 -11.230 -2.814 114 HB3 ARG 15 HB1 ARG 15 -8.315 -12.093 -4.091 115 HG2 ARG 15 HG2 ARG 15 -10.359 -10.878 -3.609 116 HG3 ARG 15 HG1 ARG 15 -9.574 -10.072 -2.250 117 HD2 ARG 15 HD2 ARG 15 -7.930 -9.112 -3.834 118 HD3 ARG 15 HD1 ARG 15 -8.839 -9.825 -5.165 119 HE ARG 15 HE ARG 15 -10.743 -8.463 -4.384 120 HH11 ARG 15 HH11 ARG 15 -7.419 -7.395 -3.817 121 HH12 ARG 15 HH12 ARG 15 -7.816 -5.762 -3.588 122 HH21 ARG 15 HH21 ARG 15 -11.297 -6.182 -4.061 123 HH22 ARG 15 HH22 ARG 15 -10.084 -5.034 -3.719 124 H CYS 16 H CYS 16 -6.490 -12.890 -1.207 125 HA CYS 16 HA CYS 16 -5.743 -15.171 -2.677 126 HB2 CYS 16 HB2 CYS 16 -4.370 -13.690 -0.471 127 HB3 CYS 16 HB1 CYS 16 -3.668 -15.085 -1.290 128 H GLN 17 H GLN 17 -6.931 -14.745 0.612 129 HA GLN 17 HA GLN 17 -6.328 -17.396 1.394 130 HB2 GLN 17 HB2 GLN 17 -8.537 -15.596 2.404 131 HB3 GLN 17 HB1 GLN 17 -8.061 -17.112 3.151 132 HG2 GLN 17 HG2 GLN 17 -5.789 -16.160 3.482 133 HG3 GLN 17 HG1 GLN 17 -6.403 -14.622 2.886 134 HE21 GLN 17 1HE2 GLN 17 -5.993 -13.588 4.812 135 HE22 GLN 17 2HE2 GLN 17 -6.950 -13.865 6.224 136 H VAL 18 H VAL 18 -8.940 -16.036 -0.423 137 HA VAL 18 HA VAL 18 -10.492 -18.435 -0.444 138 HB VAL 18 HB VAL 18 -10.570 -16.020 -2.283 139 HG11 VAL 18 HG11 VAL 18 -11.489 -17.962 -3.428 140 HG12 VAL 18 HG12 VAL 18 -12.777 -16.838 -2.998 141 HG13 VAL 18 3HG1 VAL 18 -12.530 -18.305 -2.049 142 HG21 VAL 18 HG21 VAL 18 -11.160 -15.505 0.024 143 HG22 VAL 18 HG22 VAL 18 -12.337 -16.818 0.031 144 HG23 VAL 18 HG23 VAL 18 -12.584 -15.418 -1.013 145 H ALA 19 H ALA 19 -8.246 -16.925 -2.723 146 HA ALA 19 HA ALA 19 -8.569 -18.949 -4.703 147 HB1 ALA 19 HB1 ALA 19 -6.842 -17.794 -5.923 148 HB2 ALA 19 HB2 ALA 19 -6.407 -16.879 -4.481 149 HB3 ALA 19 HB3 ALA 19 -7.977 -16.626 -5.239 150 H GLU 20 H GLU 20 -5.922 -18.221 -2.433 151 HA GLU 20 HA GLU 20 -4.882 -20.925 -2.849 152 HB2 GLU 20 HB2 GLU 20 -3.193 -18.413 -2.856 153 HB3 GLU 20 HB1 GLU 20 -2.616 -20.062 -2.985 154 HG2 GLU 20 HG2 GLU 20 -3.642 -20.281 -5.163 155 HG3 GLU 20 HG1 GLU 20 -4.340 -18.671 -5.016 156 H ARG 21 H ARG 21 -5.652 -21.393 -0.733 157 HA ARG 21 HA ARG 21 -4.858 -19.568 1.334 158 HB2 ARG 21 HB2 ARG 21 -6.143 -21.041 2.917 159 HB3 ARG 21 HB1 ARG 21 -7.084 -20.308 1.633 160 HG2 ARG 21 HG2 ARG 21 -7.038 -22.452 0.425 161 HG3 ARG 21 HG1 ARG 21 -6.141 -23.167 1.769 162 HD2 ARG 21 HD2 ARG 21 -8.902 -21.949 1.908 163 HD3 ARG 21 HD1 ARG 21 -8.526 -23.671 1.949 164 HE ARG 21 HE ARG 21 -7.153 -22.955 4.007 165 HH11 ARG 21 HH11 ARG 21 -10.360 -21.698 3.131 166 HH12 ARG 21 HH12 ARG 21 -10.821 -21.368 4.726 167 HH21 ARG 21 HH21 ARG 21 -7.808 -22.443 6.206 168 HH22 ARG 21 HH22 ARG 21 -9.354 -21.781 6.509 169 H GLY 22 H GLY 22 -2.665 -19.975 0.706 170 HA2 GLY 22 HA2 GLY 22 -1.511 -21.959 2.525 171 HA3 GLY 22 HA1 GLY 22 -0.828 -21.675 0.919 172 H VAL 23 H VAL 23 0.354 -21.291 3.557 173 HA VAL 23 HA VAL 23 0.321 -18.618 4.409 174 HB VAL 23 HB VAL 23 2.593 -20.597 4.720 175 HG11 VAL 23 HG11 VAL 23 3.300 -18.323 5.217 176 HG12 VAL 23 HG12 VAL 23 3.198 -19.271 6.701 177 HG13 VAL 23 3HG1 VAL 23 1.926 -18.117 6.302 178 HG21 VAL 23 HG21 VAL 23 1.603 -21.112 6.889 179 HG22 VAL 23 HG22 VAL 23 0.485 -21.480 5.574 180 HG23 VAL 23 HG23 VAL 23 0.262 -20.023 6.541 181 H GLU 24 H GLU 24 2.591 -20.241 2.245 182 HA GLU 24 HA GLU 24 4.248 -17.954 1.926 183 HB2 GLU 24 HB2 GLU 24 4.028 -20.392 0.162 184 HB3 GLU 24 HB1 GLU 24 5.339 -19.220 0.128 185 HG2 GLU 24 HG2 GLU 24 5.787 -19.799 2.529 186 HG3 GLU 24 HG1 GLU 24 4.631 -21.111 2.352 187 H GLN 25 H GLN 25 1.512 -19.194 0.250 188 HA GLN 25 HA GLN 25 1.620 -17.535 -2.013 189 HB2 GLN 25 HB2 GLN 25 -0.657 -19.002 -0.671 190 HB3 GLN 25 HB1 GLN 25 -0.871 -18.077 -2.145 191 HG2 GLN 25 HG2 GLN 25 -0.652 -20.439 -2.668 192 HG3 GLN 25 HG1 GLN 25 0.722 -19.548 -3.298 193 HE21 GLN 25 1HE2 GLN 25 1.932 -21.396 -3.443 194 HE22 GLN 25 2HE2 GLN 25 2.615 -22.193 -2.064 195 H GLN 26 H GLN 26 0.095 -17.206 1.155 196 HA GLN 26 HA GLN 26 -1.158 -14.681 0.708 197 HB2 GLN 26 HB2 GLN 26 -0.066 -15.729 3.341 198 HB3 GLN 26 HB1 GLN 26 -1.268 -14.465 3.100 199 HG2 GLN 26 HG2 GLN 26 -1.621 -17.352 2.431 200 HG3 GLN 26 HG1 GLN 26 -2.252 -16.530 3.856 201 HE21 GLN 26 1HE2 GLN 26 -3.565 -17.895 1.696 202 HE22 GLN 26 2HE2 GLN 26 -4.666 -16.753 1.020 203 H ARG 27 H ARG 27 2.028 -15.637 1.780 204 HA ARG 27 HA ARG 27 3.022 -13.154 2.549 205 HB2 ARG 27 HB2 ARG 27 4.465 -15.499 1.348 206 HB3 ARG 27 HB1 ARG 27 5.290 -14.084 1.976 207 HG2 ARG 27 HG2 ARG 27 4.317 -14.507 4.177 208 HG3 ARG 27 HG1 ARG 27 3.504 -15.934 3.530 209 HD2 ARG 27 HD2 ARG 27 5.694 -16.896 2.964 210 HD3 ARG 27 HD1 ARG 27 6.475 -15.477 3.655 211 HE ARG 27 HE ARG 27 4.922 -16.306 5.647 212 HH11 ARG 27 HH11 ARG 27 7.305 -18.016 3.649 213 HH12 ARG 27 HH12 ARG 27 7.730 -19.138 4.842 214 HH21 ARG 27 HH21 ARG 27 5.524 -17.843 7.322 215 HH22 ARG 27 HH22 ARG 27 6.704 -19.023 7.005 216 H LYS 28 H LYS 28 2.882 -14.584 -0.655 217 HA LYS 28 HA LYS 28 4.266 -12.495 -1.988 218 HB2 LYS 28 HB2 LYS 28 2.114 -14.363 -2.996 219 HB3 LYS 28 HB1 LYS 28 3.026 -13.274 -4.024 220 HG2 LYS 28 HG2 LYS 28 4.200 -15.505 -2.381 221 HG3 LYS 28 HG1 LYS 28 3.853 -15.570 -4.111 222 HD2 LYS 28 HD2 LYS 28 5.399 -13.643 -4.433 223 HD3 LYS 28 HD1 LYS 28 5.814 -13.742 -2.722 224 HE2 LYS 28 HE2 LYS 28 7.472 -14.877 -4.116 225 HE3 LYS 28 HE1 LYS 28 6.653 -16.002 -3.037 226 HZ1 LYS 28 HZ1 LYS 28 6.882 -16.901 -5.278 227 HZ2 LYS 28 HZ2 LYS 28 5.977 -15.619 -5.913 228 HZ3 LYS 28 HZ3 LYS 28 5.272 -16.718 -4.856 229 H CYS 29 H CYS 29 0.829 -13.110 -1.580 230 HA CYS 29 HA CYS 29 -0.267 -10.881 -2.776 231 HB2 CYS 29 HB2 CYS 29 -1.151 -12.508 -0.426 232 HB3 CYS 29 HB1 CYS 29 -2.223 -11.411 -1.265 233 H GLU 30 H GLU 30 0.490 -11.358 0.655 234 HA GLU 30 HA GLU 30 -0.304 -8.802 1.442 235 HB2 GLU 30 HB2 GLU 30 1.393 -10.887 2.801 236 HB3 GLU 30 HB1 GLU 30 0.937 -9.369 3.571 237 HG2 GLU 30 HG2 GLU 30 -1.382 -9.902 3.371 238 HG3 GLU 30 HG1 GLU 30 -1.028 -11.391 2.492 239 H GLN 31 H GLN 31 2.799 -10.060 0.373 240 HA GLN 31 HA GLN 31 4.349 -7.833 1.148 241 HB2 GLN 31 HB2 GLN 31 5.323 -9.990 0.456 242 HB3 GLN 31 HB1 GLN 31 4.779 -9.704 -1.191 243 HG2 GLN 31 HG2 GLN 31 7.114 -9.187 -1.027 244 HG3 GLN 31 HG1 GLN 31 6.210 -7.695 -1.273 245 HE21 GLN 31 1HE2 GLN 31 7.675 -6.378 -0.374 246 HE22 GLN 31 2HE2 GLN 31 8.074 -6.353 1.308 247 H VAL 32 H VAL 32 2.961 -8.676 -2.014 248 HA VAL 32 HA VAL 32 3.731 -6.351 -3.362 249 HB VAL 32 HB VAL 32 1.341 -8.134 -3.939 250 HG11 VAL 32 HG11 VAL 32 2.807 -6.243 -5.782 251 HG12 VAL 32 HG12 VAL 32 1.218 -5.964 -5.087 252 HG13 VAL 32 3HG1 VAL 32 1.459 -7.294 -6.223 253 HG21 VAL 32 HG21 VAL 32 3.433 -9.371 -3.879 254 HG22 VAL 32 HG22 VAL 32 4.161 -8.220 -4.999 255 HG23 VAL 32 HG23 VAL 32 2.829 -9.246 -5.531 256 H CYS 33 H CYS 33 0.634 -7.118 -1.789 257 HA CYS 33 HA CYS 33 -0.456 -4.596 -2.370 258 HB2 CYS 33 HB2 CYS 33 -1.325 -6.728 -0.416 259 HB3 CYS 33 HB1 CYS 33 -2.219 -5.227 -0.647 260 H GLU 34 H GLU 34 1.465 -5.720 0.404 261 HA GLU 34 HA GLU 34 0.831 -3.439 1.979 262 HB2 GLU 34 HB2 GLU 34 1.787 -5.635 2.877 263 HB3 GLU 34 HB1 GLU 34 3.307 -5.128 2.188 264 HG2 GLU 34 HG2 GLU 34 3.474 -3.267 3.633 265 HG3 GLU 34 HG1 GLU 34 1.823 -3.495 4.213 266 H GLU 35 H GLU 35 3.449 -4.204 -0.282 267 HA GLU 35 HA GLU 35 4.829 -1.806 0.221 268 HB2 GLU 35 HB2 GLU 35 4.836 -3.587 -2.211 269 HB3 GLU 35 HB1 GLU 35 5.873 -2.177 -2.056 270 HG2 GLU 35 HG2 GLU 35 6.818 -3.166 0.013 271 HG3 GLU 35 HG1 GLU 35 5.868 -4.615 -0.300 272 H ARG 36 H ARG 36 2.126 -2.540 -1.796 273 HA ARG 36 HA ARG 36 2.030 -0.101 -3.258 274 HB2 ARG 36 HB2 ARG 36 0.765 -2.243 -3.763 275 HB3 ARG 36 HB1 ARG 36 -0.295 -1.843 -2.424 276 HG2 ARG 36 HG2 ARG 36 -0.915 0.240 -3.572 277 HG3 ARG 36 HG1 ARG 36 0.088 -0.245 -4.942 278 HD2 ARG 36 HD2 ARG 36 -2.130 -0.867 -5.481 279 HD3 ARG 36 HD1 ARG 36 -1.283 -2.351 -5.051 280 HE ARG 36 HE ARG 36 -2.806 -0.999 -2.973 281 HH11 ARG 36 HH11 ARG 36 -2.466 -3.850 -5.037 282 HH12 ARG 36 HH12 ARG 36 -3.902 -4.572 -4.536 283 HH21 ARG 36 HH21 ARG 36 -4.778 -1.978 -2.263 284 HH22 ARG 36 HH22 ARG 36 -5.290 -3.476 -2.926 285 H LEU 37 H LEU 37 0.755 -1.210 -0.207 286 HA LEU 37 HA LEU 37 -0.744 1.087 0.491 287 HB2 LEU 37 HB2 LEU 37 0.122 -1.419 1.758 288 HB3 LEU 37 HB1 LEU 37 -0.201 -0.095 2.853 289 HG LEU 37 HG LEU 37 -2.095 -1.671 2.483 290 HD11 LEU 37 HD11 LEU 37 -2.415 0.515 3.375 291 HD12 LEU 37 HD12 LEU 37 -3.748 0.130 2.273 292 HD13 LEU 37 HD13 LEU 37 -2.452 1.217 1.759 293 HD21 LEU 37 HD21 LEU 37 -2.206 -0.367 -0.243 294 HD22 LEU 37 HD22 LEU 37 -3.437 -1.426 0.444 295 HD23 LEU 37 HD23 LEU 37 -1.827 -2.057 0.087 296 H ARG 38 H ARG 38 2.486 -0.011 1.191 297 HA ARG 38 HA ARG 38 3.292 1.850 3.072 298 HB2 ARG 38 HB2 ARG 38 4.508 -0.200 2.343 299 HB3 ARG 38 HB1 ARG 38 4.954 0.636 0.870 300 HG2 ARG 38 HG2 ARG 38 6.217 2.261 2.167 301 HG3 ARG 38 HG1 ARG 38 5.747 1.439 3.659 302 HD2 ARG 38 HD2 ARG 38 6.803 -0.619 2.811 303 HD3 ARG 38 HD1 ARG 38 7.354 0.268 1.395 304 HE ARG 38 HE ARG 38 8.157 1.505 3.820 305 HH11 ARG 38 HH11 ARG 38 8.982 -1.053 1.517 306 HH12 ARG 38 HH12 ARG 38 10.600 -1.198 2.022 307 HH21 ARG 38 HH21 ARG 38 10.441 1.299 4.530 308 HH22 ARG 38 HH22 ARG 38 11.442 0.190 3.708 309 H GLU 39 H GLU 39 3.255 2.058 -0.434 310 HA GLU 39 HA GLU 39 4.508 4.529 -0.797 311 HB2 GLU 39 HB2 GLU 39 2.220 3.346 -2.360 312 HB3 GLU 39 HB1 GLU 39 3.246 4.659 -2.908 313 HG2 GLU 39 HG2 GLU 39 5.158 3.166 -2.958 314 HG3 GLU 39 HG1 GLU 39 4.167 1.854 -2.323 315 H ARG 40 H ARG 40 1.251 3.729 0.183 316 HA ARG 40 HA ARG 40 0.269 6.431 -0.214 317 HB2 ARG 40 HB2 ARG 40 -1.138 4.082 1.073 318 HB3 ARG 40 HB1 ARG 40 -1.870 5.580 0.533 319 HG2 ARG 40 HG2 ARG 40 -0.635 3.471 -1.228 320 HG3 ARG 40 HG1 ARG 40 -2.355 3.762 -0.998 321 HD2 ARG 40 HD2 ARG 40 -0.379 5.704 -2.197 322 HD3 ARG 40 HD1 ARG 40 -1.515 4.709 -3.100 323 HE ARG 40 HE ARG 40 -2.990 6.214 -1.283 324 HH11 ARG 40 HH11 ARG 40 -0.965 6.790 -4.171 325 HH12 ARG 40 HH12 ARG 40 -1.791 8.208 -4.599 326 HH21 ARG 40 HH21 ARG 40 -4.100 8.177 -1.943 327 HH22 ARG 40 HH22 ARG 40 -3.585 8.991 -3.345 328 H GLU 41 H GLU 41 0.906 4.231 2.491 329 HA GLU 41 HA GLU 41 0.019 6.136 4.441 330 HB2 GLU 41 HB2 GLU 41 1.532 3.569 4.856 331 HB3 GLU 41 HB1 GLU 41 0.697 4.494 6.091 332 HG2 GLU 41 HG2 GLU 41 -1.440 4.042 4.971 333 HG3 GLU 41 HG1 GLU 41 -0.586 3.098 3.749 334 H GLN 42 H GLN 42 3.212 4.904 3.459 335 HA GLN 42 HA GLN 42 4.484 6.582 5.455 336 HB2 GLN 42 HB2 GLN 42 5.308 4.284 5.160 337 HB3 GLN 42 HB1 GLN 42 5.671 4.618 3.475 338 HG2 GLN 42 HG2 GLN 42 7.338 6.229 4.122 339 HG3 GLN 42 HG1 GLN 42 6.967 5.990 5.823 340 HE21 GLN 42 1HE2 GLN 42 9.010 5.392 6.281 341 HE22 GLN 42 2HE2 GLN 42 9.698 3.875 5.814 342 H GLY 43 H GLY 43 3.718 6.666 2.137 343 HA2 GLY 43 HA2 GLY 43 5.440 9.021 1.867 344 HA3 GLY 43 HA1 GLY 43 5.128 7.919 0.526 345 H ARG 44 H ARG 44 4.339 9.727 -0.656 346 HA ARG 44 HA ARG 44 1.596 10.518 0.132 347 HB2 ARG 44 HB2 ARG 44 3.487 11.984 -1.743 348 HB3 ARG 44 HB1 ARG 44 1.935 12.561 -1.159 349 HG2 ARG 44 HG2 ARG 44 4.437 12.162 0.469 350 HG3 ARG 44 HG1 ARG 44 3.714 13.700 -0.006 351 HD2 ARG 44 HD2 ARG 44 1.807 13.305 1.376 352 HD3 ARG 44 HD1 ARG 44 2.313 11.646 1.695 353 HE ARG 44 HE ARG 44 4.046 13.830 2.498 354 HH11 ARG 44 HH11 ARG 44 1.714 11.337 3.504 355 HH12 ARG 44 HH12 ARG 44 2.297 11.252 5.095 356 HH21 ARG 44 HH21 ARG 44 4.828 13.687 4.691 357 HH22 ARG 44 HH22 ARG 44 4.098 12.615 5.787 358 H GLY 45 H GLY 45 2.650 8.151 -1.170 359 HA2 GLY 45 HA2 GLY 45 1.832 6.811 -2.870 360 HA3 GLY 45 HA1 GLY 45 1.200 8.251 -3.689 361 H GLU 46 H GLU 46 2.786 9.807 -4.354 362 HA GLU 46 HA GLU 46 5.481 9.144 -4.709 363 HB2 GLU 46 HB2 GLU 46 4.540 7.771 -6.553 364 HB3 GLU 46 HB1 GLU 46 3.675 9.177 -7.154 365 HG2 GLU 46 HG2 GLU 46 5.694 8.682 -8.459 366 HG3 GLU 46 HG1 GLU 46 5.755 10.273 -7.705 367 H ASP 47 H ASP 47 6.537 11.024 -5.426 368 HA ASP 47 HA ASP 47 4.995 13.392 -4.919 369 HB2 ASP 47 HB2 ASP 47 7.936 12.919 -5.363 370 HB3 ASP 47 HB1 ASP 47 7.270 14.546 -5.336 371 H VAL 48 H VAL 48 3.677 13.707 -6.500 372 HA VAL 48 HA VAL 48 4.632 14.715 -8.965 373 HB VAL 48 HB VAL 48 4.734 12.272 -9.439 374 HG11 VAL 48 HG11 VAL 48 2.710 10.913 -9.596 375 HG12 VAL 48 HG12 VAL 48 1.790 12.237 -8.880 376 HG13 VAL 48 3HG1 VAL 48 3.056 11.440 -7.947 377 HG21 VAL 48 HG21 VAL 48 3.382 12.238 -11.497 378 HG22 VAL 48 HG22 VAL 48 4.271 13.746 -11.302 379 HG23 VAL 48 HG23 VAL 48 2.543 13.691 -10.950 380 H ASP 49 H ASP 49 3.054 15.981 -9.910 381 HA ASP 49 HA ASP 49 0.630 16.305 -8.313 382 HB2 ASP 49 HB2 ASP 49 2.055 18.271 -8.322 383 HB3 ASP 49 HB1 ASP 49 2.099 18.263 -10.082 Start of MODEL 20 1 H PCA 1 H PGL 1 -13.233 7.327 8.799 2 HA PCA 1 HA PGL 1 -14.434 8.234 6.790 3 HB2 PCA 1 HB1 PGL 1 -13.196 9.868 5.792 4 HB3 PCA 1 HB2 PGL 1 -12.205 8.568 5.073 5 HG2 PCA 1 HG1 PGL 1 -11.426 10.427 7.135 6 HG3 PCA 1 HG2 PGL 1 -10.486 9.045 6.481 7 H ARG 2 H ARG 2 -14.330 7.286 4.504 8 HA ARG 2 HA ARG 2 -13.227 4.571 4.679 9 HB2 ARG 2 HB2 ARG 2 -15.677 5.493 3.178 10 HB3 ARG 2 HB1 ARG 2 -15.030 3.861 3.140 11 HG2 ARG 2 HG2 ARG 2 -16.224 5.295 5.498 12 HG3 ARG 2 HG1 ARG 2 -16.924 3.935 4.619 13 HD2 ARG 2 HD2 ARG 2 -14.407 3.903 6.296 14 HD3 ARG 2 HD1 ARG 2 -15.954 3.191 6.723 15 HE ARG 2 HE ARG 2 -15.065 2.144 4.272 16 HH11 ARG 2 HH11 ARG 2 -14.355 1.923 7.744 17 HH12 ARG 2 HH12 ARG 2 -13.758 0.337 7.640 18 HH21 ARG 2 HH21 ARG 2 -14.207 0.000 4.164 19 HH22 ARG 2 HH22 ARG 2 -13.641 -0.748 5.587 20 H GLY 3 H GLY 3 -13.096 3.621 2.290 21 HA2 GLY 3 HA2 GLY 3 -12.084 3.824 0.212 22 HA3 GLY 3 HA1 GLY 3 -12.007 5.576 0.444 23 H SER 4 H SER 4 -11.024 3.206 2.729 24 HA SER 4 HA SER 4 -8.470 4.497 3.013 25 HB2 SER 4 HB2 SER 4 -9.704 2.285 4.639 26 HB3 SER 4 HB1 SER 4 -8.454 3.429 5.130 27 HG SER 4 HG SER 4 -10.174 5.057 4.596 28 HA PRO 5 HA PRO 5 -6.637 1.186 0.513 29 HB2 PRO 5 HB2 PRO 5 -4.030 1.713 1.265 30 HB3 PRO 5 HB1 PRO 5 -4.882 2.529 -0.046 31 HG2 PRO 5 HG2 PRO 5 -4.446 3.421 2.766 32 HG3 PRO 5 HG1 PRO 5 -4.373 4.355 1.261 33 HD2 PRO 5 HD2 PRO 5 -6.492 4.512 2.862 34 HD3 PRO 5 HD1 PRO 5 -6.676 4.524 1.102 35 H ARG 6 H ARG 6 -6.193 1.638 3.943 36 HA ARG 6 HA ARG 6 -4.789 -0.734 4.565 37 HB2 ARG 6 HB2 ARG 6 -5.629 -0.476 6.843 38 HB3 ARG 6 HB1 ARG 6 -5.121 1.081 6.215 39 HG2 ARG 6 HG2 ARG 6 -7.481 1.671 5.810 40 HG3 ARG 6 HG1 ARG 6 -7.959 0.091 6.406 41 HD2 ARG 6 HD2 ARG 6 -6.485 2.165 8.016 42 HD3 ARG 6 HD1 ARG 6 -8.217 1.844 8.103 43 HE ARG 6 HE ARG 6 -7.031 -0.563 8.513 44 HH11 ARG 6 HH11 ARG 6 -6.909 2.579 10.130 45 HH12 ARG 6 HH12 ARG 6 -6.516 1.960 11.663 46 HH21 ARG 6 HH21 ARG 6 -6.576 -1.442 10.621 47 HH22 ARG 6 HH22 ARG 6 -6.346 -0.413 11.958 48 H ALA 7 H ALA 7 -8.199 -0.109 4.029 49 HA ALA 7 HA ALA 7 -9.051 -2.707 4.846 50 HB1 ALA 7 HB1 ALA 7 -11.212 -2.035 3.872 51 HB2 ALA 7 HB2 ALA 7 -10.449 -0.594 3.196 52 HB3 ALA 7 HB3 ALA 7 -10.573 -0.787 4.943 53 H GLU 8 H GLU 8 -8.359 -1.026 1.865 54 HA GLU 8 HA GLU 8 -8.977 -3.018 0.014 55 HB2 GLU 8 HB2 GLU 8 -6.771 -0.975 -0.135 56 HB3 GLU 8 HB1 GLU 8 -7.408 -1.884 -1.491 57 HG2 GLU 8 HG2 GLU 8 -9.618 -0.840 -1.057 58 HG3 GLU 8 HG1 GLU 8 -8.833 0.181 0.152 59 H TYR 9 H TYR 9 -6.064 -2.433 1.856 60 HA TYR 9 HA TYR 9 -4.399 -4.391 0.773 61 HB2 TYR 9 HB2 TYR 9 -3.532 -2.692 2.249 62 HB3 TYR 9 HB1 TYR 9 -4.564 -3.235 3.558 63 HD1 TYR 9 HD1 TYR 9 -1.660 -4.247 1.465 64 HD2 TYR 9 HD2 TYR 9 -3.865 -4.863 5.031 65 HE1 TYR 9 HE1 TYR 9 0.107 -5.750 2.289 66 HE2 TYR 9 HE2 TYR 9 -2.140 -6.358 5.863 67 HH TYR 9 HH TYR 9 0.935 -6.637 4.424 68 H GLU 10 H GLU 10 -6.634 -4.561 3.491 69 HA GLU 10 HA GLU 10 -6.173 -7.282 4.069 70 HB2 GLU 10 HB2 GLU 10 -8.445 -5.428 4.759 71 HB3 GLU 10 HB1 GLU 10 -8.309 -7.072 5.377 72 HG2 GLU 10 HG2 GLU 10 -6.200 -4.968 5.776 73 HG3 GLU 10 HG1 GLU 10 -7.503 -5.277 6.921 74 H VAL 11 H VAL 11 -8.427 -5.649 1.942 75 HA VAL 11 HA VAL 11 -9.911 -7.972 1.209 76 HB VAL 11 HB VAL 11 -9.535 -5.366 -0.323 77 HG11 VAL 11 HG11 VAL 11 -11.609 -7.532 -0.712 78 HG12 VAL 11 HG12 VAL 11 -10.287 -7.158 -1.816 79 HG13 VAL 11 3HG1 VAL 11 -11.573 -5.981 -1.550 80 HG21 VAL 11 HG21 VAL 11 -11.716 -4.755 0.585 81 HG22 VAL 11 HG22 VAL 11 -10.555 -5.065 1.876 82 HG23 VAL 11 HG23 VAL 11 -11.776 -6.274 1.478 83 H CYS 12 H CYS 12 -7.092 -6.354 -0.116 84 HA CYS 12 HA CYS 12 -6.613 -7.868 -2.402 85 HB2 CYS 12 HB2 CYS 12 -5.387 -5.783 -1.676 86 HB3 CYS 12 HB1 CYS 12 -4.560 -6.747 -0.472 87 H ARG 13 H ARG 13 -5.702 -8.384 0.949 88 HA ARG 13 HA ARG 13 -4.357 -10.841 0.606 89 HB2 ARG 13 HB2 ARG 13 -5.752 -9.621 2.964 90 HB3 ARG 13 HB1 ARG 13 -4.825 -11.105 3.062 91 HG2 ARG 13 HG2 ARG 13 -2.817 -9.869 2.389 92 HG3 ARG 13 HG1 ARG 13 -3.775 -8.385 2.310 93 HD2 ARG 13 HD2 ARG 13 -2.569 -8.579 4.437 94 HD3 ARG 13 HD1 ARG 13 -4.319 -8.582 4.664 95 HE ARG 13 HE ARG 13 -3.016 -11.153 4.447 96 HH11 ARG 13 HH11 ARG 13 -4.498 -8.718 6.592 97 HH12 ARG 13 HH12 ARG 13 -4.600 -9.759 7.922 98 HH21 ARG 13 HH21 ARG 13 -3.150 -12.575 6.291 99 HH22 ARG 13 HH22 ARG 13 -3.834 -12.037 7.747 100 H LEU 14 H LEU 14 -7.712 -9.994 1.341 101 HA LEU 14 HA LEU 14 -8.745 -12.524 1.915 102 HB2 LEU 14 HB2 LEU 14 -9.934 -10.413 2.310 103 HB3 LEU 14 HB1 LEU 14 -10.108 -10.186 0.589 104 HG LEU 14 HG LEU 14 -11.556 -12.177 0.471 105 HD11 LEU 14 HD11 LEU 14 -11.278 -12.201 3.469 106 HD12 LEU 14 HD12 LEU 14 -10.696 -13.436 2.349 107 HD13 LEU 14 HD13 LEU 14 -12.426 -13.160 2.538 108 HD21 LEU 14 HD21 LEU 14 -12.421 -10.102 2.481 109 HD22 LEU 14 HD22 LEU 14 -13.495 -11.181 1.591 110 HD23 LEU 14 HD23 LEU 14 -12.549 -9.970 0.727 111 H ARG 15 H ARG 15 -8.264 -10.910 -1.124 112 HA ARG 15 HA ARG 15 -9.487 -12.746 -2.864 113 HB2 ARG 15 HB2 ARG 15 -7.031 -11.026 -3.330 114 HB3 ARG 15 HB1 ARG 15 -7.912 -11.865 -4.599 115 HG2 ARG 15 HG2 ARG 15 -9.910 -10.553 -4.081 116 HG3 ARG 15 HG1 ARG 15 -9.029 -9.719 -2.810 117 HD2 ARG 15 HD2 ARG 15 -7.531 -8.735 -4.433 118 HD3 ARG 15 HD1 ARG 15 -8.274 -9.663 -5.737 119 HE ARG 15 HE ARG 15 -10.336 -8.314 -4.604 120 HH11 ARG 15 HH11 ARG 15 -7.314 -7.235 -6.124 121 HH12 ARG 15 HH12 ARG 15 -7.964 -5.733 -6.612 122 HH21 ARG 15 HH21 ARG 15 -11.191 -6.290 -5.310 123 HH22 ARG 15 HH22 ARG 15 -10.203 -5.189 -6.151 124 H CYS 16 H CYS 16 -6.224 -12.673 -1.547 125 HA CYS 16 HA CYS 16 -5.404 -15.071 -2.832 126 HB2 CYS 16 HB2 CYS 16 -4.231 -13.557 -0.513 127 HB3 CYS 16 HB1 CYS 16 -3.454 -14.910 -1.327 128 H GLN 17 H GLN 17 -6.920 -14.312 0.226 129 HA GLN 17 HA GLN 17 -6.341 -16.665 1.611 130 HB2 GLN 17 HB2 GLN 17 -8.848 -14.991 1.823 131 HB3 GLN 17 HB1 GLN 17 -8.370 -16.237 2.962 132 HG2 GLN 17 HG2 GLN 17 -6.964 -13.638 2.411 133 HG3 GLN 17 HG1 GLN 17 -7.833 -14.096 3.875 134 HE21 GLN 17 1HE2 GLN 17 -6.874 -15.627 5.266 135 HE22 GLN 17 2HE2 GLN 17 -5.181 -15.945 5.188 136 H VAL 18 H VAL 18 -8.890 -15.999 -0.682 137 HA VAL 18 HA VAL 18 -9.938 -18.667 -0.320 138 HB VAL 18 HB VAL 18 -11.512 -16.801 -0.646 139 HG11 VAL 18 HG11 VAL 18 -10.348 -16.648 -3.383 140 HG12 VAL 18 HG12 VAL 18 -10.233 -15.436 -2.105 141 HG13 VAL 18 3HG1 VAL 18 -11.802 -15.787 -2.857 142 HG21 VAL 18 HG21 VAL 18 -11.621 -18.850 -2.861 143 HG22 VAL 18 HG22 VAL 18 -12.975 -17.857 -2.324 144 HG23 VAL 18 HG23 VAL 18 -12.262 -19.042 -1.230 145 H ALA 19 H ALA 19 -7.866 -16.988 -2.559 146 HA ALA 19 HA ALA 19 -8.117 -19.029 -4.566 147 HB1 ALA 19 HB1 ALA 19 -6.568 -17.721 -5.860 148 HB2 ALA 19 HB2 ALA 19 -6.189 -16.728 -4.453 149 HB3 ALA 19 HB3 ALA 19 -7.801 -16.670 -5.164 150 H GLU 20 H GLU 20 -5.518 -18.008 -2.339 151 HA GLU 20 HA GLU 20 -3.854 -20.220 -3.249 152 HB2 GLU 20 HB2 GLU 20 -3.280 -17.881 -1.431 153 HB3 GLU 20 HB1 GLU 20 -2.097 -19.088 -1.886 154 HG2 GLU 20 HG2 GLU 20 -3.467 -17.108 -3.691 155 HG3 GLU 20 HG1 GLU 20 -1.774 -17.110 -3.200 156 H ARG 21 H ARG 21 -3.026 -21.744 -1.800 157 HA ARG 21 HA ARG 21 -4.463 -21.911 0.759 158 HB2 ARG 21 HB2 ARG 21 -3.297 -24.136 -0.897 159 HB3 ARG 21 HB1 ARG 21 -3.967 -24.355 0.705 160 HG2 ARG 21 HG2 ARG 21 -6.162 -23.659 -0.111 161 HG3 ARG 21 HG1 ARG 21 -5.477 -23.418 -1.720 162 HD2 ARG 21 HD2 ARG 21 -6.616 -25.597 -1.501 163 HD3 ARG 21 HD1 ARG 21 -4.902 -25.757 -1.881 164 HE ARG 21 HE ARG 21 -5.827 -25.941 0.890 165 HH11 ARG 21 HH11 ARG 21 -4.330 -27.509 -1.925 166 HH12 ARG 21 HH12 ARG 21 -3.765 -28.862 -1.064 167 HH21 ARG 21 HH21 ARG 21 -5.009 -27.830 2.089 168 HH22 ARG 21 HH22 ARG 21 -4.151 -29.047 1.269 169 H GLY 22 H GLY 22 -1.605 -21.355 -0.562 170 HA2 GLY 22 HA2 GLY 22 0.007 -22.641 1.514 171 HA3 GLY 22 HA1 GLY 22 0.615 -21.793 0.095 172 H VAL 23 H VAL 23 1.059 -21.642 3.093 173 HA VAL 23 HA VAL 23 0.111 -19.106 3.965 174 HB VAL 23 HB VAL 23 2.436 -20.750 5.033 175 HG11 VAL 23 HG11 VAL 23 2.132 -19.495 7.113 176 HG12 VAL 23 HG12 VAL 23 0.886 -18.517 6.339 177 HG13 VAL 23 3HG1 VAL 23 2.553 -18.430 5.771 178 HG21 VAL 23 HG21 VAL 23 -0.447 -20.663 5.923 179 HG22 VAL 23 HG22 VAL 23 0.848 -21.557 6.720 180 HG23 VAL 23 HG23 VAL 23 0.345 -21.999 5.089 181 H GLU 24 H GLU 24 3.103 -20.297 2.557 182 HA GLU 24 HA GLU 24 4.515 -17.857 2.698 183 HB2 GLU 24 HB2 GLU 24 4.837 -20.207 0.850 184 HB3 GLU 24 HB1 GLU 24 5.924 -18.831 0.870 185 HG2 GLU 24 HG2 GLU 24 6.492 -19.296 3.186 186 HG3 GLU 24 HG1 GLU 24 5.380 -20.667 3.184 187 H GLN 25 H GLN 25 2.250 -19.141 0.411 188 HA GLN 25 HA GLN 25 2.649 -17.156 -1.566 189 HB2 GLN 25 HB2 GLN 25 0.384 -19.040 -1.016 190 HB3 GLN 25 HB1 GLN 25 0.341 -17.887 -2.340 191 HG2 GLN 25 HG2 GLN 25 2.409 -20.035 -1.953 192 HG3 GLN 25 HG1 GLN 25 1.050 -20.096 -3.078 193 HE21 GLN 25 1HE2 GLN 25 4.170 -18.716 -2.438 194 HE22 GLN 25 2HE2 GLN 25 4.385 -18.034 -4.001 195 H GLN 26 H GLN 26 0.598 -17.379 1.256 196 HA GLN 26 HA GLN 26 -0.882 -15.007 0.683 197 HB2 GLN 26 HB2 GLN 26 -0.371 -16.190 3.430 198 HB3 GLN 26 HB1 GLN 26 -1.675 -15.114 2.957 199 HG2 GLN 26 HG2 GLN 26 -1.317 -17.968 2.086 200 HG3 GLN 26 HG1 GLN 26 -2.484 -17.365 3.251 201 HE21 GLN 26 1HE2 GLN 26 -4.182 -18.171 2.082 202 HE22 GLN 26 2HE2 GLN 26 -4.692 -17.457 0.581 203 H ARG 27 H ARG 27 2.026 -15.726 2.474 204 HA ARG 27 HA ARG 27 2.563 -13.145 3.444 205 HB2 ARG 27 HB2 ARG 27 4.516 -15.314 2.631 206 HB3 ARG 27 HB1 ARG 27 4.963 -13.867 3.521 207 HG2 ARG 27 HG2 ARG 27 3.543 -14.553 5.381 208 HG3 ARG 27 HG1 ARG 27 3.033 -15.976 4.475 209 HD2 ARG 27 HD2 ARG 27 5.351 -16.786 4.453 210 HD3 ARG 27 HD1 ARG 27 5.850 -15.355 5.352 211 HE ARG 27 HE ARG 27 3.943 -16.392 6.914 212 HH11 ARG 27 HH11 ARG 27 6.909 -17.763 5.530 213 HH12 ARG 27 HH12 ARG 27 7.119 -18.927 6.739 214 HH21 ARG 27 HH21 ARG 27 4.242 -17.989 8.634 215 HH22 ARG 27 HH22 ARG 27 5.572 -19.044 8.575 216 H LYS 28 H LYS 28 3.357 -14.680 0.357 217 HA LYS 28 HA LYS 28 4.749 -12.536 -0.818 218 HB2 LYS 28 HB2 LYS 28 3.047 -14.700 -2.056 219 HB3 LYS 28 HB1 LYS 28 3.878 -13.494 -3.021 220 HG2 LYS 28 HG2 LYS 28 5.210 -15.430 -1.143 221 HG3 LYS 28 HG1 LYS 28 5.084 -15.628 -2.892 222 HD2 LYS 28 HD2 LYS 28 6.309 -13.491 -3.185 223 HD3 LYS 28 HD1 LYS 28 6.508 -13.391 -1.440 224 HE2 LYS 28 HE2 LYS 28 8.515 -14.277 -2.499 225 HE3 LYS 28 HE1 LYS 28 7.773 -15.485 -1.458 226 HZ1 LYS 28 HZ1 LYS 28 8.497 -16.379 -3.595 227 HZ2 LYS 28 HZ2 LYS 28 7.395 -15.374 -4.406 228 HZ3 LYS 28 HZ3 LYS 28 6.849 -16.570 -3.361 229 H CYS 29 H CYS 29 1.307 -13.356 -0.883 230 HA CYS 29 HA CYS 29 0.417 -11.187 -2.335 231 HB2 CYS 29 HB2 CYS 29 -0.857 -12.863 -0.218 232 HB3 CYS 29 HB1 CYS 29 -1.745 -11.533 -0.937 233 H GLU 30 H GLU 30 0.795 -11.442 1.184 234 HA GLU 30 HA GLU 30 -0.090 -8.909 1.859 235 HB2 GLU 30 HB2 GLU 30 2.079 -10.560 3.160 236 HB3 GLU 30 HB1 GLU 30 1.355 -9.127 3.877 237 HG2 GLU 30 HG2 GLU 30 -0.822 -10.223 3.897 238 HG3 GLU 30 HG1 GLU 30 -0.109 -11.655 3.156 239 H GLN 31 H GLN 31 3.159 -9.924 0.931 240 HA GLN 31 HA GLN 31 4.364 -7.377 1.212 241 HB2 GLN 31 HB2 GLN 31 5.196 -9.756 -0.446 242 HB3 GLN 31 HB1 GLN 31 6.198 -8.336 -0.178 243 HG2 GLN 31 HG2 GLN 31 5.153 -10.126 2.001 244 HG3 GLN 31 HG1 GLN 31 6.757 -10.246 1.284 245 HE21 GLN 31 1HE2 GLN 31 4.667 -8.321 3.298 246 HE22 GLN 31 2HE2 GLN 31 5.905 -7.354 3.991 247 H VAL 32 H VAL 32 3.042 -9.038 -1.639 248 HA VAL 32 HA VAL 32 3.672 -6.976 -3.459 249 HB VAL 32 HB VAL 32 1.543 -9.136 -3.653 250 HG11 VAL 32 HG11 VAL 32 2.609 -7.322 -5.828 251 HG12 VAL 32 HG12 VAL 32 0.973 -7.304 -5.169 252 HG13 VAL 32 3HG1 VAL 32 1.543 -8.705 -6.075 253 HG21 VAL 32 HG21 VAL 32 3.167 -10.228 -5.141 254 HG22 VAL 32 HG22 VAL 32 3.800 -10.007 -3.510 255 HG23 VAL 32 HG23 VAL 32 4.321 -8.937 -4.811 256 H CYS 33 H CYS 33 0.782 -7.547 -1.512 257 HA CYS 33 HA CYS 33 -0.656 -5.348 -2.583 258 HB2 CYS 33 HB2 CYS 33 -0.973 -6.634 0.152 259 HB3 CYS 33 HB1 CYS 33 -2.153 -5.606 -0.644 260 H GLU 34 H GLU 34 1.673 -5.754 0.016 261 HA GLU 34 HA GLU 34 1.300 -3.278 1.270 262 HB2 GLU 34 HB2 GLU 34 2.397 -5.273 2.282 263 HB3 GLU 34 HB1 GLU 34 3.779 -4.994 1.239 264 HG2 GLU 34 HG2 GLU 34 4.210 -2.885 2.314 265 HG3 GLU 34 HG1 GLU 34 2.755 -3.066 3.294 266 H GLU 35 H GLU 35 3.177 -4.293 -1.475 267 HA GLU 35 HA GLU 35 4.891 -2.150 -1.851 268 HB2 GLU 35 HB2 GLU 35 3.376 -3.798 -3.866 269 HB3 GLU 35 HB1 GLU 35 4.559 -2.604 -4.347 270 HG2 GLU 35 HG2 GLU 35 5.089 -5.044 -2.652 271 HG3 GLU 35 HG1 GLU 35 5.481 -4.865 -4.359 272 H ARG 36 H ARG 36 1.467 -2.390 -2.728 273 HA ARG 36 HA ARG 36 1.317 0.245 -3.863 274 HB2 ARG 36 HB2 ARG 36 -0.319 -1.418 -4.569 275 HB3 ARG 36 HB1 ARG 36 -0.858 -1.642 -2.910 276 HG2 ARG 36 HG2 ARG 36 -1.726 0.629 -2.857 277 HG3 ARG 36 HG1 ARG 36 -1.129 0.905 -4.489 278 HD2 ARG 36 HD2 ARG 36 -3.516 0.466 -4.495 279 HD3 ARG 36 HD1 ARG 36 -2.638 -0.797 -5.339 280 HE ARG 36 HE ARG 36 -2.893 -2.076 -3.145 281 HH11 ARG 36 HH11 ARG 36 -5.242 0.428 -3.936 282 HH12 ARG 36 HH12 ARG 36 -6.621 -0.460 -3.529 283 HH21 ARG 36 HH21 ARG 36 -4.765 -3.379 -2.614 284 HH22 ARG 36 HH22 ARG 36 -6.343 -2.743 -2.776 285 H LEU 37 H LEU 37 0.668 -1.200 -0.786 286 HA LEU 37 HA LEU 37 -0.625 0.998 0.384 287 HB2 LEU 37 HB2 LEU 37 0.457 -1.565 1.316 288 HB3 LEU 37 HB1 LEU 37 0.247 -0.334 2.541 289 HG LEU 37 HG LEU 37 -1.652 -1.955 2.288 290 HD11 LEU 37 HD11 LEU 37 -3.380 -0.198 2.451 291 HD12 LEU 37 HD12 LEU 37 -2.200 0.977 1.854 292 HD13 LEU 37 HD13 LEU 37 -1.940 0.171 3.398 293 HD21 LEU 37 HD21 LEU 37 -1.706 -2.153 -0.148 294 HD22 LEU 37 HD22 LEU 37 -2.129 -0.449 -0.293 295 HD23 LEU 37 HD23 LEU 37 -3.261 -1.572 0.453 296 H ARG 38 H ARG 38 2.749 0.099 0.250 297 HA ARG 38 HA ARG 38 3.776 1.945 2.073 298 HB2 ARG 38 HB2 ARG 38 4.967 0.087 0.906 299 HB3 ARG 38 HB1 ARG 38 4.972 1.079 -0.540 300 HG2 ARG 38 HG2 ARG 38 6.273 2.782 0.680 301 HG3 ARG 38 HG1 ARG 38 6.336 1.687 2.067 302 HD2 ARG 38 HD2 ARG 38 7.320 1.143 -0.688 303 HD3 ARG 38 HD1 ARG 38 8.351 1.481 0.717 304 HE ARG 38 HE ARG 38 7.424 -0.632 1.656 305 HH11 ARG 38 HH11 ARG 38 7.480 -0.160 -1.861 306 HH12 ARG 38 HH12 ARG 38 7.426 -1.819 -2.208 307 HH21 ARG 38 HH21 ARG 38 7.343 -2.929 1.132 308 HH22 ARG 38 HH22 ARG 38 7.347 -3.387 -0.514 309 H GLU 39 H GLU 39 2.908 2.222 -1.330 310 HA GLU 39 HA GLU 39 3.810 4.884 -1.666 311 HB2 GLU 39 HB2 GLU 39 1.733 3.344 -3.226 312 HB3 GLU 39 HB1 GLU 39 2.458 4.863 -3.726 313 HG2 GLU 39 HG2 GLU 39 3.862 2.231 -3.371 314 HG3 GLU 39 HG1 GLU 39 3.471 3.012 -4.898 315 H ARG 40 H ARG 40 0.767 3.413 -0.728 316 HA ARG 40 HA ARG 40 -0.556 5.937 -0.661 317 HB2 ARG 40 HB2 ARG 40 -1.448 3.228 0.239 318 HB3 ARG 40 HB1 ARG 40 -2.390 4.669 0.580 319 HG2 ARG 40 HG2 ARG 40 -1.688 3.543 -2.129 320 HG3 ARG 40 HG1 ARG 40 -3.281 3.625 -1.375 321 HD2 ARG 40 HD2 ARG 40 -1.616 5.883 -2.494 322 HD3 ARG 40 HD1 ARG 40 -3.243 5.394 -2.944 323 HE ARG 40 HE ARG 40 -2.954 6.316 -0.212 324 HH11 ARG 40 HH11 ARG 40 -3.984 7.217 -3.490 325 HH12 ARG 40 HH12 ARG 40 -4.629 8.721 -2.977 326 HH21 ARG 40 HH21 ARG 40 -3.735 8.387 0.400 327 HH22 ARG 40 HH22 ARG 40 -4.502 9.391 -0.738 328 H GLU 41 H GLU 41 1.317 4.241 1.701 329 HA GLU 41 HA GLU 41 0.329 5.923 3.827 330 HB2 GLU 41 HB2 GLU 41 2.816 4.208 3.709 331 HB3 GLU 41 HB1 GLU 41 2.252 5.047 5.148 332 HG2 GLU 41 HG2 GLU 41 0.164 3.722 5.024 333 HG3 GLU 41 HG1 GLU 41 0.867 2.824 3.679 334 H GLN 42 H GLN 42 2.601 6.119 1.357 335 HA GLN 42 HA GLN 42 3.933 8.467 2.414 336 HB2 GLN 42 HB2 GLN 42 5.065 6.763 0.949 337 HB3 GLN 42 HB1 GLN 42 3.974 7.218 -0.344 338 HG2 GLN 42 HG2 GLN 42 4.929 9.450 -0.386 339 HG3 GLN 42 HG1 GLN 42 5.992 9.030 0.956 340 HE21 GLN 42 1HE2 GLN 42 5.217 6.825 -1.648 341 HE22 GLN 42 2HE2 GLN 42 6.782 6.805 -2.349 342 H GLY 43 H GLY 43 1.228 7.521 0.620 343 HA2 GLY 43 HA2 GLY 43 0.657 10.058 -0.606 344 HA3 GLY 43 HA1 GLY 43 -0.330 8.599 -0.671 345 H ARG 44 H ARG 44 0.824 10.991 1.565 346 HA ARG 44 HA ARG 44 -1.557 10.801 3.201 347 HB2 ARG 44 HB2 ARG 44 0.967 12.431 3.377 348 HB3 ARG 44 HB1 ARG 44 -0.348 12.556 4.542 349 HG2 ARG 44 HG2 ARG 44 0.021 10.454 5.401 350 HG3 ARG 44 HG1 ARG 44 0.813 9.884 3.932 351 HD2 ARG 44 HD2 ARG 44 1.961 11.913 5.831 352 HD3 ARG 44 HD1 ARG 44 2.356 10.188 5.826 353 HE ARG 44 HE ARG 44 2.820 11.931 3.498 354 HH11 ARG 44 HH11 ARG 44 4.021 9.530 5.810 355 HH12 ARG 44 HH12 ARG 44 5.452 9.219 4.954 356 HH21 ARG 44 HH21 ARG 44 4.798 11.505 2.323 357 HH22 ARG 44 HH22 ARG 44 5.940 10.421 2.956 358 H GLY 45 H GLY 45 -0.708 12.161 0.445 359 HA2 GLY 45 HA2 GLY 45 -2.868 14.098 0.559 360 HA3 GLY 45 HA1 GLY 45 -1.328 14.504 -0.222 361 H GLU 46 H GLU 46 -3.601 14.433 -1.804 362 HA GLU 46 HA GLU 46 -3.635 11.760 -2.921 363 HB2 GLU 46 HB2 GLU 46 -5.431 14.115 -3.407 364 HB3 GLU 46 HB1 GLU 46 -5.551 12.590 -4.275 365 HG2 GLU 46 HG2 GLU 46 -5.893 13.022 -1.328 366 HG3 GLU 46 HG1 GLU 46 -7.147 12.605 -2.500 367 H ASP 47 H ASP 47 -1.535 13.972 -3.362 368 HA ASP 47 HA ASP 47 -1.775 14.308 -6.236 369 HB2 ASP 47 HB2 ASP 47 0.305 15.365 -4.313 370 HB3 ASP 47 HB1 ASP 47 0.350 15.614 -6.052 371 H VAL 48 H VAL 48 -1.030 11.810 -4.603 372 HA VAL 48 HA VAL 48 1.393 10.957 -5.895 373 HB VAL 48 HB VAL 48 0.862 8.699 -4.970 374 HG11 VAL 48 HG11 VAL 48 1.107 9.290 -2.620 375 HG12 VAL 48 HG12 VAL 48 0.606 10.942 -2.980 376 HG13 VAL 48 3HG1 VAL 48 2.114 10.313 -3.647 377 HG21 VAL 48 HG21 VAL 48 -1.584 8.804 -5.088 378 HG22 VAL 48 HG22 VAL 48 -1.597 10.055 -3.844 379 HG23 VAL 48 HG23 VAL 48 -1.050 8.426 -3.450 380 H ASP 49 H ASP 49 -1.740 11.353 -6.835 381 HA ASP 49 HA ASP 49 -1.599 9.329 -8.932 382 HB2 ASP 49 HB2 ASP 49 -3.661 9.267 -7.636 383 HB3 ASP 49 HB1 ASP 49 -3.923 10.985 -7.915
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