NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
15370 | 1y1b | 6386 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H LYS 1 1HT LYS 1 2.929 12.961 6.154 2 2H LYS 1 2HT LYS 1 1.278 13.222 5.766 3 3H LYS 1 3HT LYS 1 2.509 13.830 4.738 4 HA LYS 1 HA LYS 1 1.268 11.307 4.782 5 1HB LYS 1 2HB LYS 1 1.958 11.309 2.548 6 2HB LYS 1 1HB LYS 1 1.782 13.020 2.912 7 1HG LYS 1 2HG LYS 1 4.174 13.239 3.206 8 2HG LYS 1 1HG LYS 1 4.386 11.506 2.944 9 1HD LYS 1 2HD LYS 1 4.687 12.011 0.788 10 2HD LYS 1 1HD LYS 1 2.951 12.319 0.731 11 1HE LYS 1 2HE LYS 1 4.776 14.488 1.655 12 2HE LYS 1 1HE LYS 1 4.676 14.134 -0.069 13 1HZ LYS 1 1HZ LYS 1 2.515 15.040 1.737 14 2HZ LYS 1 2HZ LYS 1 2.186 14.345 0.231 15 3HZ LYS 1 3HZ LYS 1 3.081 15.778 0.322 16 HA PRO 2 HA PRO 2 4.271 8.603 6.542 17 1HB PRO 2 2HB PRO 2 4.073 6.587 4.606 18 2HB PRO 2 1HB PRO 2 3.108 6.716 6.077 19 1HG PRO 2 2HG PRO 2 2.432 7.514 3.290 20 2HG PRO 2 1HG PRO 2 1.383 6.859 4.560 21 1HD PRO 2 2HD PRO 2 1.332 9.458 3.898 22 2HD PRO 2 1HD PRO 2 1.123 8.927 5.581 23 H ASP 3 H ASP 3 5.934 6.861 5.291 24 HA ASP 3 HA ASP 3 7.506 8.515 3.431 25 1HB ASP 3 2HB ASP 3 9.564 7.766 4.565 26 2HB ASP 3 1HB ASP 3 8.514 8.661 5.657 27 H CYS 4 H CYS 4 9.590 6.770 3.007 28 HA CYS 4 HA CYS 4 8.219 4.580 1.612 29 1HB CYS 4 2HB CYS 4 10.882 4.884 0.664 30 2HB CYS 4 1HB CYS 4 9.380 5.200 -0.193 31 HA PRO 5 HA PRO 5 10.715 1.747 3.939 32 1HB PRO 5 2HB PRO 5 10.169 -0.480 2.500 33 2HB PRO 5 1HB PRO 5 8.965 0.328 3.505 34 1HG PRO 5 2HG PRO 5 9.115 0.158 0.598 35 2HG PRO 5 1HG PRO 5 7.772 0.688 1.618 36 1HD PRO 5 2HD PRO 5 9.747 2.296 0.189 37 2HD PRO 5 1HD PRO 5 8.231 2.809 0.955 38 H LEU 6 H LEU 6 11.982 -0.500 3.091 39 HA LEU 6 HA LEU 6 13.998 0.394 1.144 40 1HB LEU 6 2HB LEU 6 14.576 -0.955 3.785 41 2HB LEU 6 1HB LEU 6 15.766 -0.558 2.561 42 HG LEU 6 HG LEU 6 14.462 1.858 3.129 43 1HD1 LEU 6 1HD1 LEU 6 14.829 2.042 5.577 44 2HD1 LEU 6 2HD1 LEU 6 15.067 0.295 5.633 45 3HD1 LEU 6 3HD1 LEU 6 13.509 0.957 5.137 46 1HD2 LEU 6 1HD2 LEU 6 16.719 1.921 2.591 47 2HD2 LEU 6 2HD2 LEU 6 17.135 0.666 3.758 48 3HD2 LEU 6 3HD2 LEU 6 16.717 2.286 4.316 49 H ILE 7 H ILE 7 12.185 -1.116 0.118 50 HA ILE 7 HA ILE 7 11.797 -3.048 -1.020 51 HB ILE 7 HB ILE 7 14.629 -3.586 -0.146 52 1HG1 ILE 7 2HG1 ILE 7 13.445 -3.183 -2.899 53 2HG1 ILE 7 1HG1 ILE 7 14.127 -1.882 -1.927 54 1HG2 ILE 7 1HG2 ILE 7 12.668 -5.498 -1.099 55 2HG2 ILE 7 2HG2 ILE 7 14.283 -5.767 -0.444 56 3HG2 ILE 7 3HG2 ILE 7 14.076 -5.403 -2.158 57 1HD1 ILE 7 1HD1 ILE 7 15.495 -4.150 -3.288 58 2HD1 ILE 7 2HD1 ILE 7 16.231 -3.410 -1.866 59 3HD1 ILE 7 3HD1 ILE 7 15.887 -2.430 -3.291 60 H CYS 8 H CYS 8 10.144 -4.000 0.038 61 HA CYS 8 HA CYS 8 10.600 -5.337 2.556 62 1HB CYS 8 2HB CYS 8 8.403 -4.070 1.413 63 2HB CYS 8 1HB CYS 8 7.962 -5.766 1.522 64 H THR 9 H THR 9 8.518 -6.620 -0.001 65 HA THR 9 HA THR 9 10.198 -8.866 -0.525 66 HB THR 9 HB THR 9 9.608 -9.538 1.684 67 HG1 THR 9 1HG THR 9 9.221 -11.448 0.949 68 1HG2 THR 9 1HG2 THR 9 7.729 -8.147 2.170 69 2HG2 THR 9 2HG2 THR 9 7.243 -9.829 2.376 70 3HG2 THR 9 3HG2 THR 9 6.758 -8.942 0.930 71 H MET 10 H MET 10 8.755 -10.731 -1.471 72 HA MET 10 HA MET 10 6.834 -9.478 -3.314 73 1HB MET 10 2HB MET 10 7.393 -11.694 -4.634 74 2HB MET 10 1HB MET 10 8.454 -10.297 -4.731 75 1HG MET 10 2HG MET 10 8.975 -12.329 -2.627 76 2HG MET 10 1HG MET 10 9.389 -12.714 -4.297 77 1HE MET 10 1HE MET 10 12.140 -11.386 -5.317 78 2HE MET 10 2HE MET 10 11.435 -9.770 -5.369 79 3HE MET 10 3HE MET 10 10.451 -11.175 -5.778 80 H GLN 11 H GLN 11 6.689 -10.943 -0.549 81 HA GLN 11 HA GLN 11 5.017 -13.208 -1.040 82 1HB GLN 11 2HB GLN 11 6.423 -12.228 1.150 83 2HB GLN 11 1HB GLN 11 4.739 -11.996 1.597 84 1HG GLN 11 2HG GLN 11 5.956 -14.595 0.692 85 2HG GLN 11 1HG GLN 11 5.633 -14.144 2.364 86 1HE2 GLN 11 1HE2 GLN 11 4.432 -15.658 -0.360 87 2HE2 GLN 11 2HE2 GLN 11 2.777 -15.791 0.118 88 H TYR 12 H TYR 12 3.770 -11.835 -2.560 89 HA TYR 12 HA TYR 12 2.194 -9.834 -2.513 90 1HB TYR 12 2HB TYR 12 1.790 -12.480 -3.468 91 2HB TYR 12 1HB TYR 12 0.261 -11.896 -2.821 92 HD1 TYR 12 1HD TYR 12 2.861 -11.327 -5.357 93 HD2 TYR 12 2HD TYR 12 -0.943 -10.110 -3.891 94 HE1 TYR 12 1HE TYR 12 2.483 -10.044 -7.420 95 HE2 TYR 12 2HE TYR 12 -1.331 -8.824 -5.951 96 HH TYR 12 HH TYR 12 -0.489 -8.913 -8.364 97 H ASP 13 H ASP 13 1.746 -8.808 -0.648 98 HA ASP 13 HA ASP 13 -0.303 -10.021 1.088 99 1HB ASP 13 2HB ASP 13 2.266 -9.020 1.799 100 2HB ASP 13 1HB ASP 13 1.073 -7.880 2.416 101 HA PRO 14 HA PRO 14 -1.628 -6.273 -1.498 102 1HB PRO 14 2HB PRO 14 -4.169 -7.464 -1.736 103 2HB PRO 14 1HB PRO 14 -2.912 -7.401 -2.974 104 1HG PRO 14 2HG PRO 14 -3.577 -9.578 -1.050 105 2HG PRO 14 1HG PRO 14 -3.020 -9.691 -2.730 106 1HD PRO 14 2HD PRO 14 -1.350 -10.189 -0.716 107 2HD PRO 14 1HD PRO 14 -0.793 -9.284 -2.142 108 H VAL 15 H VAL 15 -2.028 -4.639 -0.213 109 HA VAL 15 HA VAL 15 -4.156 -4.885 1.794 110 HB VAL 15 HB VAL 15 -2.914 -3.116 3.046 111 1HG1 VAL 15 1HG1 VAL 15 -1.913 -4.701 4.281 112 2HG1 VAL 15 2HG1 VAL 15 -0.928 -5.259 2.929 113 3HG1 VAL 15 3HG1 VAL 15 -2.592 -5.819 3.098 114 1HG2 VAL 15 1HG2 VAL 15 -1.584 -2.483 0.939 115 2HG2 VAL 15 2HG2 VAL 15 -0.515 -3.807 1.402 116 3HG2 VAL 15 3HG2 VAL 15 -0.759 -2.445 2.496 117 H CYS 16 H CYS 16 -5.714 -3.450 1.718 118 HA CYS 16 HA CYS 16 -5.829 -1.640 -0.503 119 1HB CYS 16 2HB CYS 16 -7.663 -2.978 1.164 120 2HB CYS 16 1HB CYS 16 -7.942 -1.265 1.360 121 H GLY 17 H GLY 17 -5.039 0.356 -0.472 122 1HA GLY 17 2HA GLY 17 -4.607 1.602 2.150 123 2HA GLY 17 1HA GLY 17 -3.710 1.977 0.690 124 H SER 18 H SER 18 -5.341 3.505 2.690 125 HA SER 18 HA SER 18 -7.669 4.537 1.686 126 1HB SER 18 2HB SER 18 -6.967 5.194 3.881 127 2HB SER 18 1HB SER 18 -5.465 5.877 3.262 128 HG SER 18 HG SER 18 -7.905 6.883 2.322 129 H ASP 19 H ASP 19 -7.732 4.749 -0.398 130 HA ASP 19 HA ASP 19 -7.180 7.105 -1.681 131 1HB ASP 19 2HB ASP 19 -4.763 5.910 -1.333 132 2HB ASP 19 1HB ASP 19 -5.238 5.210 -2.877 133 H GLY 20 H GLY 20 -7.520 3.661 -1.763 134 1HA GLY 20 2HA GLY 20 -9.445 2.707 -2.840 135 2HA GLY 20 1HA GLY 20 -9.268 3.911 -4.109 136 H ILE 21 H ILE 21 -6.575 2.084 -2.708 137 HA ILE 21 HA ILE 21 -6.505 0.488 -5.183 138 HB ILE 21 HB ILE 21 -4.264 2.213 -4.165 139 1HG1 ILE 21 2HG1 ILE 21 -5.967 3.213 -5.699 140 2HG1 ILE 21 1HG1 ILE 21 -4.336 3.205 -6.362 141 1HG2 ILE 21 1HG2 ILE 21 -4.113 0.087 -6.300 142 2HG2 ILE 21 2HG2 ILE 21 -3.407 -0.032 -4.688 143 3HG2 ILE 21 3HG2 ILE 21 -2.817 1.184 -5.822 144 1HD1 ILE 21 1HD1 ILE 21 -6.728 2.083 -7.437 145 2HD1 ILE 21 2HD1 ILE 21 -5.535 0.807 -7.188 146 3HD1 ILE 21 3HD1 ILE 21 -5.129 2.216 -8.169 147 H THR 22 H THR 22 -5.632 -1.501 -5.064 148 HA THR 22 HA THR 22 -4.962 -2.504 -2.391 149 HB THR 22 HB THR 22 -5.426 -4.124 -4.900 150 HG1 THR 22 1HG THR 22 -7.314 -3.022 -4.551 151 1HG2 THR 22 1HG2 THR 22 -5.091 -4.761 -2.038 152 2HG2 THR 22 2HG2 THR 22 -4.639 -5.681 -3.472 153 3HG2 THR 22 3HG2 THR 22 -6.316 -5.665 -2.928 154 H TYR 23 H TYR 23 -2.854 -2.020 -2.080 155 HA TYR 23 HA TYR 23 -0.908 -2.277 -4.171 156 1HB TYR 23 2HB TYR 23 -0.485 -1.683 -1.242 157 2HB TYR 23 1HB TYR 23 0.624 -1.357 -2.566 158 HD1 TYR 23 1HD TYR 23 -0.002 0.341 -4.312 159 HD2 TYR 23 2HD TYR 23 -2.276 -0.182 -0.752 160 HE1 TYR 23 1HE TYR 23 -1.092 2.515 -4.690 161 HE2 TYR 23 2HE TYR 23 -3.362 1.994 -1.119 162 HH TYR 23 HH TYR 23 -3.131 3.992 -2.290 163 H GLY 24 H GLY 24 0.652 -3.736 -4.431 164 1HA GLY 24 2HA GLY 24 0.363 -6.370 -3.880 165 2HA GLY 24 1HA GLY 24 1.942 -5.626 -4.095 166 H ASN 25 H ASN 25 1.559 -3.930 -1.752 167 HA ASN 25 HA ASN 25 1.111 -5.451 0.541 168 1HB ASN 25 2HB ASN 25 3.531 -5.581 1.322 169 2HB ASN 25 1HB ASN 25 3.031 -6.750 0.106 170 1HD2 ASN 25 1HD2 ASN 25 4.376 -7.019 -1.501 171 2HD2 ASN 25 2HD2 ASN 25 5.528 -5.868 -2.078 172 H ALA 26 H ALA 26 1.310 -4.272 2.422 173 HA ALA 26 HA ALA 26 0.884 -1.565 2.308 174 1HB ALA 26 1HB ALA 26 0.687 -3.312 4.277 175 2HB ALA 26 2HB ALA 26 0.837 -1.584 4.594 176 3HB ALA 26 3HB ALA 26 2.251 -2.630 4.725 177 H CYS 27 H CYS 27 3.877 -3.306 2.236 178 HA CYS 27 HA CYS 27 5.556 -1.092 2.935 179 1HB CYS 27 2HB CYS 27 5.919 -3.849 1.985 180 2HB CYS 27 1HB CYS 27 7.158 -2.718 1.452 181 H MET 28 H MET 28 4.472 -2.573 -0.065 182 HA MET 28 HA MET 28 5.965 -0.957 -1.811 183 1HB MET 28 2HB MET 28 3.425 -2.549 -2.074 184 2HB MET 28 1HB MET 28 4.054 -1.612 -3.426 185 1HG MET 28 2HG MET 28 6.124 -3.227 -2.221 186 2HG MET 28 1HG MET 28 4.748 -4.213 -2.708 187 1HE MET 28 1HE MET 28 3.612 -3.955 -5.026 188 2HE MET 28 2HE MET 28 4.441 -3.456 -6.500 189 3HE MET 28 3HE MET 28 3.812 -2.241 -5.388 190 H LEU 29 H LEU 29 3.323 -0.332 0.211 191 HA LEU 29 HA LEU 29 2.234 1.853 -1.269 192 1HB LEU 29 2HB LEU 29 1.635 0.426 1.168 193 2HB LEU 29 1HB LEU 29 1.529 2.161 1.416 194 HG LEU 29 HG LEU 29 -0.062 0.433 -0.431 195 1HD1 LEU 29 1HD1 LEU 29 -0.497 1.854 2.025 196 2HD1 LEU 29 2HD1 LEU 29 -1.549 0.715 1.185 197 3HD1 LEU 29 3HD1 LEU 29 -1.597 2.429 0.772 198 1HD2 LEU 29 1HD2 LEU 29 -0.906 2.970 -0.982 199 2HD2 LEU 29 2HD2 LEU 29 0.162 2.013 -2.005 200 3HD2 LEU 29 3HD2 LEU 29 0.839 3.173 -0.876 201 H LEU 30 H LEU 30 4.251 1.564 1.644 202 HA LEU 30 HA LEU 30 4.593 4.241 2.186 203 1HB LEU 30 2HB LEU 30 7.013 2.501 2.308 204 2HB LEU 30 1HB LEU 30 6.423 3.668 3.472 205 HG LEU 30 HG LEU 30 5.488 0.844 3.045 206 1HD1 LEU 30 1HD1 LEU 30 7.394 1.906 4.693 207 2HD1 LEU 30 2HD1 LEU 30 6.537 0.390 4.967 208 3HD1 LEU 30 3HD1 LEU 30 5.973 1.874 5.734 209 1HD2 LEU 30 1HD2 LEU 30 3.413 1.626 3.427 210 2HD2 LEU 30 2HD2 LEU 30 3.998 3.167 4.055 211 3HD2 LEU 30 3HD2 LEU 30 3.968 1.746 5.097 212 H GLY 31 H GLY 31 6.013 2.251 -0.321 213 1HA GLY 31 2HA GLY 31 7.887 4.232 -1.222 214 2HA GLY 31 1HA GLY 31 7.350 2.816 -2.127 215 H ALA 32 H ALA 32 4.567 3.408 -1.870 216 HA ALA 32 HA ALA 32 4.233 5.096 -4.133 217 1HB ALA 32 1HB ALA 32 2.397 3.607 -2.307 218 2HB ALA 32 2HB ALA 32 2.669 3.397 -4.037 219 3HB ALA 32 3HB ALA 32 1.746 4.780 -3.451 220 H SER 33 H SER 33 2.951 5.378 -0.814 221 HA SER 33 HA SER 33 1.969 7.943 -0.982 222 1HB SER 33 2HB SER 33 2.070 6.177 1.017 223 2HB SER 33 1HB SER 33 3.403 7.212 1.530 224 HG SER 33 HG SER 33 0.973 7.658 2.073 225 H CYS 34 H CYS 34 5.242 6.852 -0.784 226 HA CYS 34 HA CYS 34 6.388 9.370 -0.079 227 1HB CYS 34 2HB CYS 34 7.320 6.704 -0.497 228 2HB CYS 34 1HB CYS 34 8.298 7.798 -1.468 229 H ARG 35 H ARG 35 5.577 7.802 -3.119 230 HA ARG 35 HA ARG 35 6.022 10.317 -4.493 231 1HB ARG 35 2HB ARG 35 7.266 8.727 -6.301 232 2HB ARG 35 1HB ARG 35 8.103 9.730 -5.126 233 1HG ARG 35 2HG ARG 35 9.102 7.914 -4.355 234 2HG ARG 35 1HG ARG 35 7.539 7.303 -3.820 235 1HD ARG 35 2HD ARG 35 9.109 6.648 -6.249 236 2HD ARG 35 1HD ARG 35 8.195 5.589 -5.177 237 HE ARG 35 HE ARG 35 6.203 6.875 -6.285 238 1HH1 ARG 35 1HH1 ARG 35 9.110 5.702 -7.820 239 2HH1 ARG 35 2HH1 ARG 35 8.356 5.485 -9.363 240 1HH2 ARG 35 1HH2 ARG 35 5.210 6.584 -8.309 241 2HH2 ARG 35 2HH2 ARG 35 6.139 5.976 -9.639 242 H SER 36 H SER 36 3.594 9.420 -4.155 243 HA SER 36 HA SER 36 2.860 7.951 -6.592 244 1HB SER 36 2HB SER 36 2.161 7.059 -4.308 245 2HB SER 36 1HB SER 36 1.067 8.437 -4.219 246 HG SER 36 HG SER 36 -0.234 7.146 -5.261 247 H ASP 37 H ASP 37 1.168 10.282 -4.518 248 HA ASP 37 HA ASP 37 1.071 12.355 -6.427 249 1HB ASP 37 2HB ASP 37 -0.506 10.405 -7.305 250 2HB ASP 37 1HB ASP 37 -1.640 11.141 -6.177 251 H THR 38 H THR 38 -0.472 10.771 -3.692 252 HA THR 38 HA THR 38 -0.604 13.331 -2.312 253 HB THR 38 HB THR 38 -3.041 12.070 -1.674 254 HG1 THR 38 1HG THR 38 -2.631 11.032 -3.799 255 1HG2 THR 38 1HG2 THR 38 -3.931 14.092 -2.031 256 2HG2 THR 38 2HG2 THR 38 -3.180 14.259 -3.618 257 3HG2 THR 38 3HG2 THR 38 -2.246 14.600 -2.160 258 HA PRO 39 HA PRO 39 0.227 10.995 1.330 259 1HB PRO 39 2HB PRO 39 -1.514 11.891 3.205 260 2HB PRO 39 1HB PRO 39 -0.175 12.872 2.601 261 1HG PRO 39 2HG PRO 39 -3.069 12.950 1.854 262 2HG PRO 39 1HG PRO 39 -1.941 14.293 2.114 263 1HD PRO 39 2HD PRO 39 -2.641 13.383 -0.357 264 2HD PRO 39 1HD PRO 39 -1.074 14.137 -0.007 265 H ILE 40 H ILE 40 -0.368 8.911 0.578 266 HA ILE 40 HA ILE 40 -3.071 7.968 0.931 267 HB ILE 40 HB ILE 40 -2.095 5.772 0.229 268 1HG1 ILE 40 2HG1 ILE 40 0.399 7.426 -0.174 269 2HG1 ILE 40 1HG1 ILE 40 0.193 6.182 1.053 270 1HG2 ILE 40 1HG2 ILE 40 -2.934 7.781 -1.267 271 2HG2 ILE 40 2HG2 ILE 40 -2.263 6.312 -1.977 272 3HG2 ILE 40 3HG2 ILE 40 -1.257 7.751 -1.814 273 1HD1 ILE 40 1HD1 ILE 40 -0.410 4.784 -1.166 274 2HD1 ILE 40 2HD1 ILE 40 1.204 4.900 -0.467 275 3HD1 ILE 40 3HD1 ILE 40 0.753 5.943 -1.815 276 H GLU 41 H GLU 41 -3.430 5.852 2.086 277 HA GLU 41 HA GLU 41 -1.694 5.390 4.383 278 1HB GLU 41 2HB GLU 41 -4.374 6.653 4.555 279 2HB GLU 41 1HB GLU 41 -4.004 5.417 5.750 280 1HG GLU 41 2HG GLU 41 -2.216 7.770 5.212 281 2HG GLU 41 1HG GLU 41 -3.500 7.785 6.421 282 H LEU 42 H LEU 42 -3.032 3.656 5.865 283 HA LEU 42 HA LEU 42 -3.873 1.559 3.971 284 1HB LEU 42 2HB LEU 42 -1.854 1.524 5.948 285 2HB LEU 42 1HB LEU 42 -3.142 0.484 6.527 286 HG LEU 42 HG LEU 42 -1.449 -0.775 5.271 287 1HD1 LEU 42 1HD1 LEU 42 -3.121 -2.132 4.773 288 2HD1 LEU 42 2HD1 LEU 42 -3.442 -1.194 3.314 289 3HD1 LEU 42 3HD1 LEU 42 -4.255 -0.782 4.824 290 1HD2 LEU 42 1HD2 LEU 42 -0.567 0.705 3.711 291 2HD2 LEU 42 2HD2 LEU 42 -2.159 1.191 3.130 292 3HD2 LEU 42 3HD2 LEU 42 -1.523 -0.405 2.729 293 H VAL 43 H VAL 43 -5.729 0.412 4.353 294 HA VAL 43 HA VAL 43 -7.301 1.235 6.706 295 HB VAL 43 HB VAL 43 -8.827 0.330 4.355 296 1HG1 VAL 43 1HG1 VAL 43 -9.684 1.232 6.587 297 2HG1 VAL 43 2HG1 VAL 43 -10.411 1.882 5.116 298 3HG1 VAL 43 3HG1 VAL 43 -9.200 2.819 5.990 299 1HG2 VAL 43 1HG2 VAL 43 -8.648 2.377 3.118 300 2HG2 VAL 43 2HG2 VAL 43 -7.028 1.709 3.323 301 3HG2 VAL 43 3HG2 VAL 43 -7.556 3.064 4.322 302 H HIS 44 H HIS 44 -6.866 -1.311 4.275 303 HA HIS 44 HA HIS 44 -7.461 -3.297 6.352 304 1HB HIS 44 2HB HIS 44 -8.417 -4.053 3.682 305 2HB HIS 44 1HB HIS 44 -9.193 -4.239 5.253 306 HD1 HIS 44 1HD HIS 44 -10.256 -1.876 6.202 307 HD2 HIS 44 2HD HIS 44 -9.581 -2.182 2.114 308 HE1 HIS 44 1HE HIS 44 -11.654 -0.070 5.153 309 HE2 HIS 44 2HE HIS 44 -11.206 -0.251 2.681 310 H LYS 45 H LYS 45 -6.106 -5.000 6.371 311 HA LYS 45 HA LYS 45 -3.911 -4.988 4.479 312 1HB LYS 45 2HB LYS 45 -3.051 -6.861 5.959 313 2HB LYS 45 1HB LYS 45 -3.229 -5.287 6.721 314 1HG LYS 45 2HG LYS 45 -5.141 -5.957 7.907 315 2HG LYS 45 1HG LYS 45 -5.360 -7.393 6.903 316 1HD LYS 45 2HD LYS 45 -3.008 -8.049 7.813 317 2HD LYS 45 1HD LYS 45 -3.377 -6.886 9.086 318 1HE LYS 45 2HE LYS 45 -5.578 -8.156 9.362 319 2HE LYS 45 1HE LYS 45 -4.835 -9.416 8.377 320 1HZ LYS 45 1HZ LYS 45 -3.387 -9.976 10.017 321 2HZ LYS 45 2HZ LYS 45 -4.655 -9.420 10.987 322 3HZ LYS 45 3HZ LYS 45 -3.327 -8.419 10.677 323 H GLY 46 H GLY 46 -5.668 -5.561 2.798 324 1HA GLY 46 2HA GLY 46 -5.182 -8.157 1.872 325 2HA GLY 46 1HA GLY 46 -6.744 -8.160 2.678 326 H ARG 47 H ARG 47 -7.867 -8.573 0.765 327 HA ARG 47 HA ARG 47 -7.650 -6.648 -1.410 328 1HB ARG 47 2HB ARG 47 -9.696 -8.827 -1.387 329 2HB ARG 47 1HB ARG 47 -8.779 -8.168 -2.735 330 1HG ARG 47 2HG ARG 47 -6.880 -9.424 -2.207 331 2HG ARG 47 1HG ARG 47 -7.465 -9.786 -0.582 332 1HD ARG 47 2HD ARG 47 -9.363 -10.702 -2.523 333 2HD ARG 47 1HD ARG 47 -7.765 -11.332 -2.916 334 HE ARG 47 HE ARG 47 -7.784 -12.565 -0.950 335 1HH1 ARG 47 1HH1 ARG 47 -10.575 -10.482 -1.126 336 2HH1 ARG 47 2HH1 ARG 47 -11.408 -11.278 0.167 337 1HH2 ARG 47 1HH2 ARG 47 -8.873 -13.611 0.757 338 2HH2 ARG 47 2HH2 ARG 47 -10.441 -13.055 1.237 339 H CYS 48 H CYS 48 -8.459 -5.240 0.657 340 HA CYS 48 HA CYS 48 -10.109 -3.960 1.575 341 1HB CYS 48 2HB CYS 48 -10.510 -4.081 -1.304 342 2HB CYS 48 1HB CYS 48 -11.998 -3.715 -0.439 Start of MODEL 2 1 1H LYS 1 1HT LYS 1 5.828 13.459 7.280 2 2H LYS 1 2HT LYS 1 6.712 11.997 7.452 3 3H LYS 1 3HT LYS 1 4.997 11.964 7.400 4 HA LYS 1 HA LYS 1 4.917 12.481 5.186 5 1HB LYS 1 2HB LYS 1 6.604 13.550 3.998 6 2HB LYS 1 1HB LYS 1 6.795 14.241 5.604 7 1HG LYS 1 2HG LYS 1 8.618 12.680 6.061 8 2HG LYS 1 1HG LYS 1 8.426 11.984 4.451 9 1HD LYS 1 2HD LYS 1 8.964 14.912 4.868 10 2HD LYS 1 1HD LYS 1 10.268 13.727 4.768 11 1HE LYS 1 2HE LYS 1 10.181 14.102 2.562 12 2HE LYS 1 1HE LYS 1 8.748 13.074 2.598 13 1HZ LYS 1 1HZ LYS 1 8.893 16.025 2.542 14 2HZ LYS 1 2HZ LYS 1 7.492 15.223 3.048 15 3HZ LYS 1 3HZ LYS 1 8.080 14.987 1.480 16 HA PRO 2 HA PRO 2 5.989 8.180 4.697 17 1HB PRO 2 2HB PRO 2 4.949 7.897 2.186 18 2HB PRO 2 1HB PRO 2 3.972 7.883 3.657 19 1HG PRO 2 2HG PRO 2 4.459 10.115 1.727 20 2HG PRO 2 1HG PRO 2 2.951 9.633 2.526 21 1HD PRO 2 2HD PRO 2 4.428 11.727 3.377 22 2HD PRO 2 1HD PRO 2 3.508 10.701 4.497 23 H ASP 3 H ASP 3 6.752 6.940 2.468 24 HA ASP 3 HA ASP 3 8.481 8.275 0.722 25 1HB ASP 3 2HB ASP 3 9.880 8.811 2.592 26 2HB ASP 3 1HB ASP 3 9.794 7.162 3.204 27 H CYS 4 H CYS 4 9.985 6.724 -0.414 28 HA CYS 4 HA CYS 4 8.616 4.155 -0.689 29 1HB CYS 4 2HB CYS 4 10.839 4.552 -2.515 30 2HB CYS 4 1HB CYS 4 9.140 4.294 -2.878 31 HA PRO 5 HA PRO 5 11.898 2.137 1.516 32 1HB PRO 5 2HB PRO 5 11.090 -0.397 1.168 33 2HB PRO 5 1HB PRO 5 10.198 0.724 2.205 34 1HG PRO 5 2HG PRO 5 9.619 -0.122 -0.607 35 2HG PRO 5 1HG PRO 5 8.500 0.076 0.754 36 1HD PRO 5 2HD PRO 5 8.855 1.951 -1.211 37 2HD PRO 5 1HD PRO 5 8.327 2.339 0.438 38 H LEU 6 H LEU 6 13.092 -0.168 0.974 39 HA LEU 6 HA LEU 6 14.054 0.048 -1.798 40 1HB LEU 6 2HB LEU 6 16.252 -0.886 -0.545 41 2HB LEU 6 1HB LEU 6 15.966 0.807 -0.894 42 HG LEU 6 HG LEU 6 14.753 0.318 1.602 43 1HD1 LEU 6 1HD1 LEU 6 17.568 -0.467 1.965 44 2HD1 LEU 6 2HD1 LEU 6 16.498 -1.705 1.307 45 3HD1 LEU 6 3HD1 LEU 6 16.127 -0.951 2.858 46 1HD2 LEU 6 1HD2 LEU 6 17.412 1.611 1.014 47 2HD2 LEU 6 2HD2 LEU 6 16.354 1.924 2.389 48 3HD2 LEU 6 3HD2 LEU 6 15.848 2.387 0.765 49 H ILE 7 H ILE 7 12.239 -1.651 -1.774 50 HA ILE 7 HA ILE 7 11.712 -3.813 -2.256 51 HB ILE 7 HB ILE 7 14.630 -4.344 -1.726 52 1HG1 ILE 7 2HG1 ILE 7 14.119 -4.620 -4.441 53 2HG1 ILE 7 1HG1 ILE 7 13.183 -3.202 -3.981 54 1HG2 ILE 7 1HG2 ILE 7 14.331 -6.511 -2.234 55 2HG2 ILE 7 2HG2 ILE 7 13.135 -6.154 -3.481 56 3HG2 ILE 7 3HG2 ILE 7 12.652 -6.205 -1.786 57 1HD1 ILE 7 1HD1 ILE 7 15.970 -3.339 -3.010 58 2HD1 ILE 7 2HD1 ILE 7 15.022 -1.958 -3.563 59 3HD1 ILE 7 3HD1 ILE 7 15.725 -3.072 -4.736 60 H CYS 8 H CYS 8 10.353 -4.119 -0.514 61 HA CYS 8 HA CYS 8 11.394 -4.802 2.069 62 1HB CYS 8 2HB CYS 8 8.961 -3.813 1.104 63 2HB CYS 8 1HB CYS 8 8.603 -5.363 1.851 64 H THR 9 H THR 9 8.795 -6.629 0.524 65 HA THR 9 HA THR 9 10.431 -9.022 0.459 66 HB THR 9 HB THR 9 9.704 -8.950 2.796 67 HG1 THR 9 1HG THR 9 8.355 -10.975 2.642 68 1HG2 THR 9 1HG2 THR 9 7.561 -8.770 3.538 69 2HG2 THR 9 2HG2 THR 9 6.869 -9.381 2.036 70 3HG2 THR 9 3HG2 THR 9 7.483 -7.730 2.118 71 H MET 10 H MET 10 9.007 -10.968 -0.178 72 HA MET 10 HA MET 10 7.220 -10.056 -2.323 73 1HB MET 10 2HB MET 10 8.358 -12.829 -2.103 74 2HB MET 10 1HB MET 10 7.772 -11.993 -3.534 75 1HG MET 10 2HG MET 10 10.023 -11.891 -3.873 76 2HG MET 10 1HG MET 10 9.754 -10.366 -3.030 77 1HE MET 10 1HE MET 10 11.764 -14.131 -1.313 78 2HE MET 10 2HE MET 10 11.532 -13.789 -3.029 79 3HE MET 10 3HE MET 10 10.143 -14.159 -2.008 80 H GLN 11 H GLN 11 6.679 -10.657 0.646 81 HA GLN 11 HA GLN 11 4.909 -12.907 0.631 82 1HB GLN 11 2HB GLN 11 5.438 -10.677 2.584 83 2HB GLN 11 1HB GLN 11 4.138 -11.832 2.844 84 1HG GLN 11 2HG GLN 11 5.739 -13.660 2.834 85 2HG GLN 11 1HG GLN 11 7.051 -12.524 2.529 86 1HE2 GLN 11 1HE2 GLN 11 5.813 -14.351 4.836 87 2HE2 GLN 11 2HE2 GLN 11 6.149 -13.397 6.237 88 H TYR 12 H TYR 12 4.059 -11.802 -1.473 89 HA TYR 12 HA TYR 12 2.537 -9.747 -1.924 90 1HB TYR 12 2HB TYR 12 2.423 -12.436 -2.812 91 2HB TYR 12 1HB TYR 12 0.771 -11.892 -2.539 92 HD1 TYR 12 1HD TYR 12 -0.319 -10.752 -4.235 93 HD2 TYR 12 2HD TYR 12 3.935 -10.753 -4.161 94 HE1 TYR 12 1HE TYR 12 -0.287 -9.551 -6.381 95 HE2 TYR 12 2HE TYR 12 3.980 -9.552 -6.306 96 HH TYR 12 HH TYR 12 0.997 -8.453 -7.859 97 H ASP 13 H ASP 13 1.715 -8.676 -0.195 98 HA ASP 13 HA ASP 13 -0.702 -9.844 1.011 99 1HB ASP 13 2HB ASP 13 1.617 -8.997 2.353 100 2HB ASP 13 1HB ASP 13 0.440 -7.711 2.605 101 HA PRO 14 HA PRO 14 -1.534 -6.120 -1.757 102 1HB PRO 14 2HB PRO 14 -4.063 -7.230 -2.302 103 2HB PRO 14 1HB PRO 14 -2.650 -7.270 -3.358 104 1HG PRO 14 2HG PRO 14 -3.663 -9.341 -1.467 105 2HG PRO 14 1HG PRO 14 -2.901 -9.544 -3.055 106 1HD PRO 14 2HD PRO 14 -1.533 -10.028 -0.822 107 2HD PRO 14 1HD PRO 14 -0.752 -9.212 -2.196 108 H VAL 15 H VAL 15 -1.724 -4.711 -0.021 109 HA VAL 15 HA VAL 15 -4.186 -4.838 1.559 110 HB VAL 15 HB VAL 15 -3.080 -3.468 3.171 111 1HG1 VAL 15 1HG1 VAL 15 -0.716 -5.056 2.797 112 2HG1 VAL 15 2HG1 VAL 15 -2.165 -6.003 2.456 113 3HG1 VAL 15 3HG1 VAL 15 -1.981 -5.202 4.018 114 1HG2 VAL 15 1HG2 VAL 15 -0.855 -2.555 2.871 115 2HG2 VAL 15 2HG2 VAL 15 -1.931 -1.975 1.601 116 3HG2 VAL 15 3HG2 VAL 15 -0.769 -3.255 1.255 117 H CYS 16 H CYS 16 -5.680 -3.379 1.374 118 HA CYS 16 HA CYS 16 -5.510 -1.391 -0.684 119 1HB CYS 16 2HB CYS 16 -7.544 -2.782 0.695 120 2HB CYS 16 1HB CYS 16 -7.791 -1.078 0.976 121 H GLY 17 H GLY 17 -4.751 0.597 -0.418 122 1HA GLY 17 2HA GLY 17 -4.458 1.563 2.330 123 2HA GLY 17 1HA GLY 17 -3.490 2.080 0.961 124 H SER 18 H SER 18 -5.112 3.477 3.016 125 HA SER 18 HA SER 18 -7.410 4.648 2.103 126 1HB SER 18 2HB SER 18 -5.197 6.151 3.521 127 2HB SER 18 1HB SER 18 -6.927 6.494 3.570 128 HG SER 18 HG SER 18 -6.893 5.272 5.278 129 H ASP 19 H ASP 19 -7.457 4.944 0.003 130 HA ASP 19 HA ASP 19 -6.863 7.334 -1.178 131 1HB ASP 19 2HB ASP 19 -4.464 6.012 -0.855 132 2HB ASP 19 1HB ASP 19 -4.922 5.556 -2.492 133 H GLY 20 H GLY 20 -7.202 3.895 -1.415 134 1HA GLY 20 2HA GLY 20 -9.119 3.007 -2.572 135 2HA GLY 20 1HA GLY 20 -8.896 4.256 -3.789 136 H ILE 21 H ILE 21 -6.263 2.333 -2.408 137 HA ILE 21 HA ILE 21 -6.175 0.805 -4.919 138 HB ILE 21 HB ILE 21 -3.919 2.474 -3.845 139 1HG1 ILE 21 2HG1 ILE 21 -5.628 3.582 -5.287 140 2HG1 ILE 21 1HG1 ILE 21 -4.013 3.583 -5.988 141 1HG2 ILE 21 1HG2 ILE 21 -2.683 1.512 -5.865 142 2HG2 ILE 21 2HG2 ILE 21 -3.907 0.243 -5.853 143 3HG2 ILE 21 3HG2 ILE 21 -2.860 0.471 -4.453 144 1HD1 ILE 21 1HD1 ILE 21 -6.428 2.623 -7.102 145 2HD1 ILE 21 2HD1 ILE 21 -5.346 1.249 -6.877 146 3HD1 ILE 21 3HD1 ILE 21 -4.815 2.645 -7.816 147 H THR 22 H THR 22 -5.375 -1.214 -4.799 148 HA THR 22 HA THR 22 -4.718 -2.236 -2.138 149 HB THR 22 HB THR 22 -5.549 -3.556 -4.718 150 HG1 THR 22 1HG THR 22 -7.327 -4.086 -3.581 151 1HG2 THR 22 1HG2 THR 22 -5.501 -5.508 -2.724 152 2HG2 THR 22 2HG2 THR 22 -3.919 -4.730 -2.674 153 3HG2 THR 22 3HG2 THR 22 -4.511 -5.430 -4.182 154 H TYR 23 H TYR 23 -2.615 -1.849 -1.751 155 HA TYR 23 HA TYR 23 -0.623 -2.122 -3.805 156 1HB TYR 23 2HB TYR 23 -0.230 -1.587 -0.865 157 2HB TYR 23 1HB TYR 23 0.882 -1.229 -2.181 158 HD1 TYR 23 1HD TYR 23 0.537 0.697 -3.614 159 HD2 TYR 23 2HD TYR 23 -2.300 -0.301 -0.607 160 HE1 TYR 23 1HE TYR 23 -0.570 2.867 -3.943 161 HE2 TYR 23 2HE TYR 23 -3.411 1.865 -0.918 162 HH TYR 23 HH TYR 23 -2.687 3.936 -3.566 163 H GLY 24 H GLY 24 0.900 -3.601 -4.013 164 1HA GLY 24 2HA GLY 24 0.475 -6.245 -3.391 165 2HA GLY 24 1HA GLY 24 2.055 -5.576 -3.771 166 H ASN 25 H ASN 25 1.685 -3.786 -1.356 167 HA ASN 25 HA ASN 25 1.529 -5.315 0.960 168 1HB ASN 25 2HB ASN 25 4.200 -5.260 -0.351 169 2HB ASN 25 1HB ASN 25 4.148 -5.103 1.400 170 1HD2 ASN 25 1HD2 ASN 25 5.188 -7.241 -0.319 171 2HD2 ASN 25 2HD2 ASN 25 4.382 -8.684 0.187 172 H ALA 26 H ALA 26 1.942 -4.123 2.849 173 HA ALA 26 HA ALA 26 1.395 -1.422 2.753 174 1HB ALA 26 1HB ALA 26 3.057 -2.545 4.979 175 2HB ALA 26 2HB ALA 26 1.385 -3.060 4.761 176 3HB ALA 26 3HB ALA 26 1.753 -1.360 5.049 177 H CYS 27 H CYS 27 4.402 -3.113 2.436 178 HA CYS 27 HA CYS 27 6.111 -0.842 2.788 179 1HB CYS 27 2HB CYS 27 6.494 -3.618 1.690 180 2HB CYS 27 1HB CYS 27 7.756 -2.406 1.538 181 H MET 28 H MET 28 4.741 -2.594 0.056 182 HA MET 28 HA MET 28 5.976 -1.074 -1.969 183 1HB MET 28 2HB MET 28 3.388 -2.643 -1.946 184 2HB MET 28 1HB MET 28 4.174 -2.031 -3.397 185 1HG MET 28 2HG MET 28 6.146 -3.456 -2.007 186 2HG MET 28 1HG MET 28 4.688 -4.441 -1.922 187 1HE MET 28 1HE MET 28 7.836 -4.071 -4.050 188 2HE MET 28 2HE MET 28 7.304 -5.548 -4.856 189 3HE MET 28 3HE MET 28 7.213 -5.420 -3.099 190 H LEU 29 H LEU 29 3.463 -0.486 0.244 191 HA LEU 29 HA LEU 29 2.007 1.464 -1.172 192 1HB LEU 29 2HB LEU 29 1.900 0.200 1.341 193 2HB LEU 29 1HB LEU 29 1.986 1.928 1.650 194 HG LEU 29 HG LEU 29 -0.062 0.439 0.061 195 1HD1 LEU 29 1HD1 LEU 29 -1.406 0.746 1.800 196 2HD1 LEU 29 2HD1 LEU 29 -0.913 2.428 1.987 197 3HD1 LEU 29 3HD1 LEU 29 0.052 1.140 2.709 198 1HD2 LEU 29 1HD2 LEU 29 0.608 3.358 0.095 199 2HD2 LEU 29 2HD2 LEU 29 -1.015 2.793 -0.280 200 3HD2 LEU 29 3HD2 LEU 29 0.344 2.306 -1.289 201 H LEU 30 H LEU 30 4.359 1.825 1.486 202 HA LEU 30 HA LEU 30 4.546 4.563 1.472 203 1HB LEU 30 2HB LEU 30 7.145 3.154 1.636 204 2HB LEU 30 1HB LEU 30 6.454 4.360 2.704 205 HG LEU 30 HG LEU 30 5.924 1.407 2.662 206 1HD1 LEU 30 1HD1 LEU 30 7.491 1.436 4.232 207 2HD1 LEU 30 2HD1 LEU 30 6.378 2.361 5.242 208 3HD1 LEU 30 3HD1 LEU 30 7.547 3.200 4.222 209 1HD2 LEU 30 1HD2 LEU 30 4.535 3.068 4.658 210 2HD2 LEU 30 2HD2 LEU 30 3.992 1.622 3.812 211 3HD2 LEU 30 3HD2 LEU 30 3.922 3.190 3.010 212 H GLY 31 H GLY 31 5.833 2.233 -0.773 213 1HA GLY 31 2HA GLY 31 7.441 4.125 -2.222 214 2HA GLY 31 1HA GLY 31 6.971 2.519 -2.774 215 H ALA 32 H ALA 32 4.188 2.846 -2.440 216 HA ALA 32 HA ALA 32 3.517 4.062 -4.916 217 1HB ALA 32 1HB ALA 32 1.194 3.696 -3.327 218 2HB ALA 32 2HB ALA 32 2.281 2.338 -3.034 219 3HB ALA 32 3HB ALA 32 1.768 2.718 -4.678 220 H SER 33 H SER 33 2.675 4.892 -1.554 221 HA SER 33 HA SER 33 1.355 7.287 -2.108 222 1HB SER 33 2HB SER 33 0.976 7.081 0.083 223 2HB SER 33 1HB SER 33 2.220 5.839 0.200 224 HG SER 33 HG SER 33 2.313 8.501 0.885 225 H CYS 34 H CYS 34 4.761 6.564 -1.997 226 HA CYS 34 HA CYS 34 5.591 9.290 -1.641 227 1HB CYS 34 2HB CYS 34 7.767 8.516 -1.716 228 2HB CYS 34 1HB CYS 34 6.912 7.080 -1.168 229 H ARG 35 H ARG 35 4.892 7.214 -4.354 230 HA ARG 35 HA ARG 35 5.665 9.379 -6.199 231 1HB ARG 35 2HB ARG 35 5.211 7.355 -7.885 232 2HB ARG 35 1HB ARG 35 6.766 7.604 -7.105 233 1HG ARG 35 2HG ARG 35 6.563 5.774 -5.804 234 2HG ARG 35 1HG ARG 35 4.817 5.953 -5.632 235 1HD ARG 35 2HD ARG 35 5.932 5.216 -8.285 236 2HD ARG 35 1HD ARG 35 5.847 3.989 -7.023 237 HE ARG 35 HE ARG 35 3.364 5.271 -7.187 238 1HH1 ARG 35 1HH1 ARG 35 5.393 3.159 -9.070 239 2HH1 ARG 35 2HH1 ARG 35 4.068 2.391 -9.877 240 1HH2 ARG 35 1HH2 ARG 35 1.611 4.271 -8.248 241 2HH2 ARG 35 2HH2 ARG 35 1.915 3.025 -9.411 242 H SER 36 H SER 36 3.087 8.688 -4.550 243 HA SER 36 HA SER 36 1.118 8.525 -6.669 244 1HB SER 36 2HB SER 36 0.731 7.271 -4.621 245 2HB SER 36 1HB SER 36 0.816 8.746 -3.666 246 HG SER 36 HG SER 36 -1.179 9.165 -4.171 247 H ASP 37 H ASP 37 0.551 10.544 -3.876 248 HA ASP 37 HA ASP 37 1.136 13.049 -4.992 249 1HB ASP 37 2HB ASP 37 -0.967 11.971 -6.329 250 2HB ASP 37 1HB ASP 37 -1.809 12.814 -5.033 251 H THR 38 H THR 38 -0.931 11.153 -2.880 252 HA THR 38 HA THR 38 -0.650 13.251 -0.837 253 HB THR 38 HB THR 38 -2.997 12.922 -1.977 254 HG1 THR 38 1HG THR 38 -2.407 14.152 -0.022 255 1HG2 THR 38 1HG2 THR 38 -4.457 11.389 -0.873 256 2HG2 THR 38 2HG2 THR 38 -3.151 10.821 0.167 257 3HG2 THR 38 3HG2 THR 38 -3.110 10.484 -1.564 258 HA PRO 39 HA PRO 39 0.861 10.209 1.941 259 1HB PRO 39 2HB PRO 39 -1.039 11.155 4.002 260 2HB PRO 39 1HB PRO 39 0.727 11.135 4.024 261 1HG PRO 39 2HG PRO 39 -0.626 13.423 3.740 262 2HG PRO 39 1HG PRO 39 0.896 13.139 2.875 263 1HD PRO 39 2HD PRO 39 -1.920 12.980 1.863 264 2HD PRO 39 1HD PRO 39 -0.474 13.643 1.072 265 H ILE 40 H ILE 40 -0.046 8.384 0.868 266 HA ILE 40 HA ILE 40 -2.677 7.439 1.418 267 HB ILE 40 HB ILE 40 -0.334 5.814 0.431 268 1HG1 ILE 40 2HG1 ILE 40 -2.235 7.634 -1.046 269 2HG1 ILE 40 1HG1 ILE 40 -0.476 7.703 -1.020 270 1HG2 ILE 40 1HG2 ILE 40 -2.004 4.294 0.882 271 2HG2 ILE 40 2HG2 ILE 40 -2.334 4.693 -0.802 272 3HG2 ILE 40 3HG2 ILE 40 -3.294 5.428 0.482 273 1HD1 ILE 40 1HD1 ILE 40 -1.168 5.156 -1.983 274 2HD1 ILE 40 2HD1 ILE 40 -0.444 6.499 -2.868 275 3HD1 ILE 40 3HD1 ILE 40 -2.198 6.320 -2.816 276 H GLU 41 H GLU 41 -3.316 5.658 2.706 277 HA GLU 41 HA GLU 41 -1.341 4.789 4.720 278 1HB GLU 41 2HB GLU 41 -4.153 5.208 5.606 279 2HB GLU 41 1HB GLU 41 -2.659 5.324 6.524 280 1HG GLU 41 2HG GLU 41 -2.165 7.462 5.562 281 2HG GLU 41 1HG GLU 41 -3.545 7.334 4.471 282 H LEU 42 H LEU 42 -2.660 3.029 6.180 283 HA LEU 42 HA LEU 42 -3.592 1.062 4.205 284 1HB LEU 42 2HB LEU 42 -1.781 0.849 6.369 285 2HB LEU 42 1HB LEU 42 -3.198 -0.090 6.799 286 HG LEU 42 HG LEU 42 -1.526 -1.489 5.698 287 1HD1 LEU 42 1HD1 LEU 42 -3.332 -1.606 3.505 288 2HD1 LEU 42 2HD1 LEU 42 -4.239 -1.225 4.968 289 3HD1 LEU 42 3HD1 LEU 42 -3.223 -2.665 4.911 290 1HD2 LEU 42 1HD2 LEU 42 -0.300 -0.698 4.032 291 2HD2 LEU 42 2HD2 LEU 42 -1.278 0.768 3.985 292 3HD2 LEU 42 3HD2 LEU 42 -1.740 -0.632 3.015 293 H VAL 43 H VAL 43 -5.620 0.284 4.258 294 HA VAL 43 HA VAL 43 -7.279 1.050 6.566 295 HB VAL 43 HB VAL 43 -7.683 2.395 4.475 296 1HG1 VAL 43 1HG1 VAL 43 -9.329 1.030 2.917 297 2HG1 VAL 43 2HG1 VAL 43 -8.308 -0.306 3.443 298 3HG1 VAL 43 3HG1 VAL 43 -7.591 1.083 2.633 299 1HG2 VAL 43 1HG2 VAL 43 -9.761 0.883 5.966 300 2HG2 VAL 43 2HG2 VAL 43 -10.259 1.870 4.591 301 3HG2 VAL 43 3HG2 VAL 43 -9.409 2.611 5.948 302 H HIS 44 H HIS 44 -6.618 -1.325 4.075 303 HA HIS 44 HA HIS 44 -7.802 -3.387 5.753 304 1HB HIS 44 2HB HIS 44 -8.467 -3.691 2.886 305 2HB HIS 44 1HB HIS 44 -9.397 -4.137 4.311 306 HD1 HIS 44 1HD HIS 44 -9.994 -1.577 5.655 307 HD2 HIS 44 2HD HIS 44 -9.946 -1.917 1.519 308 HE1 HIS 44 1HE HIS 44 -11.371 0.340 4.806 309 HE2 HIS 44 2HE HIS 44 -11.304 0.139 2.298 310 H LYS 45 H LYS 45 -6.807 -5.383 5.534 311 HA LYS 45 HA LYS 45 -4.355 -5.341 3.945 312 1HB LYS 45 2HB LYS 45 -3.766 -7.388 5.275 313 2HB LYS 45 1HB LYS 45 -3.962 -5.920 6.220 314 1HG LYS 45 2HG LYS 45 -6.482 -7.068 6.235 315 2HG LYS 45 1HG LYS 45 -5.376 -8.435 6.386 316 1HD LYS 45 2HD LYS 45 -4.391 -6.393 8.065 317 2HD LYS 45 1HD LYS 45 -6.128 -6.502 8.357 318 1HE LYS 45 2HE LYS 45 -4.847 -9.108 8.154 319 2HE LYS 45 1HE LYS 45 -4.183 -8.121 9.456 320 1HZ LYS 45 1HZ LYS 45 -6.502 -7.764 10.219 321 2HZ LYS 45 2HZ LYS 45 -5.994 -9.373 10.318 322 3HZ LYS 45 3HZ LYS 45 -7.023 -8.890 9.066 323 H GLY 46 H GLY 46 -6.094 -5.543 2.119 324 1HA GLY 46 2HA GLY 46 -5.741 -8.067 0.933 325 2HA GLY 46 1HA GLY 46 -7.364 -7.980 1.604 326 H ARG 47 H ARG 47 -8.244 -8.120 -0.503 327 HA ARG 47 HA ARG 47 -7.675 -5.943 -2.347 328 1HB ARG 47 2HB ARG 47 -9.708 -8.126 -2.745 329 2HB ARG 47 1HB ARG 47 -8.879 -7.171 -3.967 330 1HG ARG 47 2HG ARG 47 -6.824 -8.405 -2.597 331 2HG ARG 47 1HG ARG 47 -8.081 -9.640 -2.686 332 1HD ARG 47 2HD ARG 47 -8.217 -9.368 -5.093 333 2HD ARG 47 1HD ARG 47 -7.037 -8.059 -5.033 334 HE ARG 47 HE ARG 47 -5.853 -10.298 -3.884 335 1HH1 ARG 47 1HH1 ARG 47 -7.088 -9.305 -6.986 336 2HH1 ARG 47 2HH1 ARG 47 -5.996 -10.304 -7.886 337 1HH2 ARG 47 1HH2 ARG 47 -4.412 -11.620 -5.062 338 2HH2 ARG 47 2HH2 ARG 47 -4.478 -11.624 -6.792 339 H CYS 48 H CYS 48 -8.650 -4.779 -0.222 340 HA CYS 48 HA CYS 48 -10.325 -3.528 0.688 341 1HB CYS 48 2HB CYS 48 -10.440 -3.257 -2.230 342 2HB CYS 48 1HB CYS 48 -11.908 -2.753 -1.400 Start of MODEL 3 1 1H LYS 1 1HT LYS 1 16.137 6.926 3.222 2 2H LYS 1 2HT LYS 1 15.742 8.542 2.798 3 3H LYS 1 3HT LYS 1 16.991 7.713 1.962 4 HA LYS 1 HA LYS 1 15.172 7.704 0.562 5 1HB LYS 1 2HB LYS 1 14.835 5.021 1.807 6 2HB LYS 1 1HB LYS 1 15.121 5.449 0.125 7 1HG LYS 1 2HG LYS 1 17.418 5.655 0.438 8 2HG LYS 1 1HG LYS 1 17.262 5.797 2.190 9 1HD LYS 1 2HD LYS 1 16.737 3.494 2.418 10 2HD LYS 1 1HD LYS 1 16.517 3.304 0.677 11 1HE LYS 1 2HE LYS 1 18.628 2.358 1.206 12 2HE LYS 1 1HE LYS 1 18.945 3.900 0.413 13 1HZ LYS 1 1HZ LYS 1 18.848 3.648 3.359 14 2HZ LYS 1 2HZ LYS 1 19.522 4.894 2.434 15 3HZ LYS 1 3HZ LYS 1 20.273 3.380 2.486 16 HA PRO 2 HA PRO 2 11.612 8.847 3.256 17 1HB PRO 2 2HB PRO 2 10.763 9.630 0.501 18 2HB PRO 2 1HB PRO 2 10.589 10.509 2.025 19 1HG PRO 2 2HG PRO 2 12.463 11.211 0.280 20 2HG PRO 2 1HG PRO 2 12.802 11.216 2.022 21 1HD PRO 2 2HD PRO 2 13.659 9.271 -0.070 22 2HD PRO 2 1HD PRO 2 14.520 9.826 1.380 23 H ASP 3 H ASP 3 9.124 8.676 2.282 24 HA ASP 3 HA ASP 3 8.597 5.895 2.277 25 1HB ASP 3 2HB ASP 3 7.073 8.358 2.393 26 2HB ASP 3 1HB ASP 3 6.271 7.129 1.420 27 H CYS 4 H CYS 4 10.237 5.959 0.190 28 HA CYS 4 HA CYS 4 8.441 5.833 -2.136 29 1HB CYS 4 2HB CYS 4 10.954 7.132 -1.823 30 2HB CYS 4 1HB CYS 4 11.164 5.819 -2.975 31 HA PRO 5 HA PRO 5 9.202 1.563 -2.625 32 1HB PRO 5 2HB PRO 5 9.435 1.213 -5.292 33 2HB PRO 5 1HB PRO 5 7.912 1.665 -4.518 34 1HG PRO 5 2HG PRO 5 9.886 3.377 -5.969 35 2HG PRO 5 1HG PRO 5 8.115 3.419 -6.017 36 1HD PRO 5 2HD PRO 5 9.642 5.141 -4.542 37 2HD PRO 5 1HD PRO 5 7.976 4.701 -4.125 38 H LEU 6 H LEU 6 10.644 -0.104 -3.056 39 HA LEU 6 HA LEU 6 13.024 -0.061 -4.420 40 1HB LEU 6 2HB LEU 6 13.337 1.761 -2.474 41 2HB LEU 6 1HB LEU 6 13.789 0.325 -1.577 42 HG LEU 6 HG LEU 6 15.071 0.899 -4.223 43 1HD1 LEU 6 1HD1 LEU 6 16.644 2.336 -3.330 44 2HD1 LEU 6 2HD1 LEU 6 16.279 1.870 -1.668 45 3HD1 LEU 6 3HD1 LEU 6 15.154 2.890 -2.565 46 1HD2 LEU 6 1HD2 LEU 6 16.962 -0.169 -2.656 47 2HD2 LEU 6 2HD2 LEU 6 15.831 -1.139 -3.599 48 3HD2 LEU 6 3HD2 LEU 6 15.529 -0.850 -1.886 49 H ILE 7 H ILE 7 10.990 -1.830 -3.821 50 HA ILE 7 HA ILE 7 10.612 -4.010 -3.302 51 HB ILE 7 HB ILE 7 13.618 -4.043 -3.067 52 1HG1 ILE 7 2HG1 ILE 7 12.052 -5.429 -5.199 53 2HG1 ILE 7 1HG1 ILE 7 12.222 -3.680 -5.296 54 1HG2 ILE 7 1HG2 ILE 7 13.484 -6.470 -3.080 55 2HG2 ILE 7 2HG2 ILE 7 11.722 -6.389 -3.087 56 3HG2 ILE 7 3HG2 ILE 7 12.626 -5.815 -1.685 57 1HD1 ILE 7 1HD1 ILE 7 14.177 -3.987 -6.273 58 2HD1 ILE 7 2HD1 ILE 7 14.088 -5.728 -5.999 59 3HD1 ILE 7 3HD1 ILE 7 14.784 -4.674 -4.766 60 H CYS 8 H CYS 8 9.865 -5.000 -1.524 61 HA CYS 8 HA CYS 8 11.154 -4.476 1.051 62 1HB CYS 8 2HB CYS 8 8.740 -3.292 0.233 63 2HB CYS 8 1HB CYS 8 8.338 -4.510 1.430 64 H THR 9 H THR 9 8.031 -5.984 0.436 65 HA THR 9 HA THR 9 9.154 -8.508 1.434 66 HB THR 9 HB THR 9 6.646 -8.903 2.008 67 HG1 THR 9 1HG THR 9 5.833 -6.670 2.627 68 1HG2 THR 9 1HG2 THR 9 7.095 -8.423 4.147 69 2HG2 THR 9 2HG2 THR 9 7.604 -6.776 3.778 70 3HG2 THR 9 3HG2 THR 9 8.721 -8.120 3.535 71 H MET 10 H MET 10 8.965 -10.287 0.216 72 HA MET 10 HA MET 10 7.547 -10.034 -2.331 73 1HB MET 10 2HB MET 10 9.848 -11.657 -1.364 74 2HB MET 10 1HB MET 10 8.824 -12.375 -2.600 75 1HG MET 10 2HG MET 10 9.672 -11.087 -4.198 76 2HG MET 10 1HG MET 10 9.543 -9.631 -3.213 77 1HE MET 10 1HE MET 10 11.353 -12.545 -4.410 78 2HE MET 10 2HE MET 10 12.183 -12.984 -2.918 79 3HE MET 10 3HE MET 10 13.064 -12.168 -4.209 80 H GLN 11 H GLN 11 6.475 -10.669 0.455 81 HA GLN 11 HA GLN 11 5.190 -13.244 -0.110 82 1HB GLN 11 2HB GLN 11 4.992 -11.707 2.474 83 2HB GLN 11 1HB GLN 11 4.710 -13.421 2.202 84 1HG GLN 11 2HG GLN 11 6.991 -13.894 2.056 85 2HG GLN 11 1HG GLN 11 7.415 -12.202 1.796 86 1HE2 GLN 11 1HE2 GLN 11 5.545 -14.009 4.216 87 2HE2 GLN 11 2HE2 GLN 11 6.347 -13.333 5.589 88 H TYR 12 H TYR 12 4.030 -12.013 -1.779 89 HA TYR 12 HA TYR 12 2.459 -10.011 -1.963 90 1HB TYR 12 2HB TYR 12 2.159 -12.672 -2.870 91 2HB TYR 12 1HB TYR 12 0.573 -12.120 -2.341 92 HD1 TYR 12 1HD TYR 12 -0.617 -10.427 -3.539 93 HD2 TYR 12 2HD TYR 12 3.340 -11.484 -4.689 94 HE1 TYR 12 1HE TYR 12 -0.902 -9.184 -5.640 95 HE2 TYR 12 2HE TYR 12 3.067 -10.243 -6.794 96 HH TYR 12 HH TYR 12 0.209 -9.346 -8.043 97 H ASP 13 H ASP 13 1.803 -8.882 -0.247 98 HA ASP 13 HA ASP 13 -0.408 -10.016 1.333 99 1HB ASP 13 2HB ASP 13 2.032 -9.317 2.392 100 2HB ASP 13 1HB ASP 13 1.110 -7.831 2.599 101 HA PRO 14 HA PRO 14 -1.441 -6.344 -1.439 102 1HB PRO 14 2HB PRO 14 -3.991 -7.457 -1.835 103 2HB PRO 14 1HB PRO 14 -2.636 -7.510 -2.965 104 1HG PRO 14 2HG PRO 14 -3.544 -9.556 -0.993 105 2HG PRO 14 1HG PRO 14 -2.874 -9.780 -2.621 106 1HD PRO 14 2HD PRO 14 -1.378 -10.236 -0.462 107 2HD PRO 14 1HD PRO 14 -0.680 -9.441 -1.892 108 H VAL 15 H VAL 15 -1.834 -4.672 -0.160 109 HA VAL 15 HA VAL 15 -4.123 -4.812 1.672 110 HB VAL 15 HB VAL 15 -2.969 -3.300 3.130 111 1HG1 VAL 15 1HG1 VAL 15 -1.988 -5.031 4.106 112 2HG1 VAL 15 2HG1 VAL 15 -0.658 -4.945 2.952 113 3HG1 VAL 15 3HG1 VAL 15 -2.084 -5.915 2.582 114 1HG2 VAL 15 1HG2 VAL 15 -1.789 -1.896 1.635 115 2HG2 VAL 15 2HG2 VAL 15 -0.850 -3.250 1.009 116 3HG2 VAL 15 3HG2 VAL 15 -0.580 -2.675 2.654 117 H CYS 16 H CYS 16 -5.644 -3.387 1.401 118 HA CYS 16 HA CYS 16 -5.488 -1.523 -0.772 119 1HB CYS 16 2HB CYS 16 -7.524 -2.836 0.698 120 2HB CYS 16 1HB CYS 16 -7.778 -1.115 0.841 121 H GLY 17 H GLY 17 -4.947 0.568 -0.645 122 1HA GLY 17 2HA GLY 17 -4.521 1.631 2.051 123 2HA GLY 17 1HA GLY 17 -3.680 2.173 0.611 124 H SER 18 H SER 18 -5.393 3.408 2.774 125 HA SER 18 HA SER 18 -7.777 4.383 1.840 126 1HB SER 18 2HB SER 18 -6.019 4.967 3.984 127 2HB SER 18 1HB SER 18 -6.376 6.500 3.189 128 HG SER 18 HG SER 18 -8.090 6.347 4.436 129 H ASP 19 H ASP 19 -7.819 4.802 -0.232 130 HA ASP 19 HA ASP 19 -7.402 7.313 -1.243 131 1HB ASP 19 2HB ASP 19 -4.967 6.815 -0.980 132 2HB ASP 19 1HB ASP 19 -5.156 5.461 -2.089 133 H GLY 20 H GLY 20 -7.515 3.884 -1.722 134 1HA GLY 20 2HA GLY 20 -9.392 2.992 -2.972 135 2HA GLY 20 1HA GLY 20 -9.151 4.292 -4.134 136 H ILE 21 H ILE 21 -6.530 2.426 -2.681 137 HA ILE 21 HA ILE 21 -6.205 1.027 -5.254 138 HB ILE 21 HB ILE 21 -4.072 2.612 -3.845 139 1HG1 ILE 21 2HG1 ILE 21 -5.829 3.630 -5.522 140 2HG1 ILE 21 1HG1 ILE 21 -4.132 4.088 -5.618 141 1HG2 ILE 21 1HG2 ILE 21 -2.636 1.829 -5.779 142 2HG2 ILE 21 2HG2 ILE 21 -3.870 0.602 -6.069 143 3HG2 ILE 21 3HG2 ILE 21 -2.999 0.631 -4.536 144 1HD1 ILE 21 1HD1 ILE 21 -5.560 3.349 -7.735 145 2HD1 ILE 21 2HD1 ILE 21 -4.971 1.765 -7.233 146 3HD1 ILE 21 3HD1 ILE 21 -3.826 3.055 -7.601 147 H THR 22 H THR 22 -5.623 -1.035 -5.119 148 HA THR 22 HA THR 22 -5.004 -2.164 -2.489 149 HB THR 22 HB THR 22 -5.642 -3.519 -5.122 150 HG1 THR 22 1HG THR 22 -7.628 -3.940 -4.149 151 1HG2 THR 22 1HG2 THR 22 -6.055 -5.514 -3.659 152 2HG2 THR 22 2HG2 THR 22 -5.195 -4.655 -2.382 153 3HG2 THR 22 3HG2 THR 22 -4.363 -5.064 -3.882 154 H TYR 23 H TYR 23 -2.883 -1.896 -2.071 155 HA TYR 23 HA TYR 23 -0.916 -2.056 -4.145 156 1HB TYR 23 2HB TYR 23 -0.517 -1.780 -1.162 157 2HB TYR 23 1HB TYR 23 0.641 -1.400 -2.430 158 HD1 TYR 23 1HD TYR 23 0.477 0.651 -3.695 159 HD2 TYR 23 2HD TYR 23 -2.582 -0.412 -0.936 160 HE1 TYR 23 1HE TYR 23 -0.536 2.879 -3.959 161 HE2 TYR 23 2HE TYR 23 -3.588 1.817 -1.182 162 HH TYR 23 HH TYR 23 -1.988 4.383 -2.845 163 H GLY 24 H GLY 24 1.081 -3.330 -3.801 164 1HA GLY 24 2HA GLY 24 0.349 -6.110 -3.608 165 2HA GLY 24 1HA GLY 24 1.937 -5.476 -4.019 166 H ASN 25 H ASN 25 1.472 -3.785 -1.444 167 HA ASN 25 HA ASN 25 1.463 -5.473 0.748 168 1HB ASN 25 2HB ASN 25 4.098 -5.184 -0.603 169 2HB ASN 25 1HB ASN 25 4.088 -5.104 1.155 170 1HD2 ASN 25 1HD2 ASN 25 5.251 -7.121 -0.613 171 2HD2 ASN 25 2HD2 ASN 25 4.522 -8.619 -0.162 172 H ALA 26 H ALA 26 1.799 -4.366 2.719 173 HA ALA 26 HA ALA 26 1.095 -1.704 2.780 174 1HB ALA 26 1HB ALA 26 1.759 -3.656 4.679 175 2HB ALA 26 2HB ALA 26 1.073 -2.060 4.982 176 3HB ALA 26 3HB ALA 26 2.822 -2.288 5.012 177 H CYS 27 H CYS 27 4.184 -3.193 2.322 178 HA CYS 27 HA CYS 27 5.758 -0.822 2.696 179 1HB CYS 27 2HB CYS 27 6.232 -3.612 2.052 180 2HB CYS 27 1HB CYS 27 7.195 -2.535 1.059 181 H MET 28 H MET 28 4.524 -2.655 -0.053 182 HA MET 28 HA MET 28 5.659 -1.118 -2.085 183 1HB MET 28 2HB MET 28 3.045 -2.639 -1.988 184 2HB MET 28 1HB MET 28 3.713 -1.942 -3.460 185 1HG MET 28 2HG MET 28 5.629 -3.596 -2.032 186 2HG MET 28 1HG MET 28 4.176 -4.480 -2.497 187 1HE MET 28 1HE MET 28 3.641 -5.279 -4.833 188 2HE MET 28 2HE MET 28 4.184 -4.469 -6.304 189 3HE MET 28 3HE MET 28 3.161 -3.612 -5.150 190 H LEU 29 H LEU 29 2.974 -0.619 0.033 191 HA LEU 29 HA LEU 29 1.709 1.455 -1.309 192 1HB LEU 29 2HB LEU 29 1.305 0.031 0.982 193 2HB LEU 29 1HB LEU 29 1.719 1.621 1.599 194 HG LEU 29 HG LEU 29 -0.619 0.740 0.053 195 1HD1 LEU 29 1HD1 LEU 29 -0.130 1.621 2.612 196 2HD1 LEU 29 2HD1 LEU 29 -1.715 1.515 1.843 197 3HD1 LEU 29 3HD1 LEU 29 -0.821 3.036 1.819 198 1HD2 LEU 29 1HD2 LEU 29 0.538 3.519 -0.105 199 2HD2 LEU 29 2HD2 LEU 29 -1.098 3.089 -0.598 200 3HD2 LEU 29 3HD2 LEU 29 0.284 2.409 -1.444 201 H LEU 30 H LEU 30 4.118 1.521 1.311 202 HA LEU 30 HA LEU 30 4.268 4.230 1.661 203 1HB LEU 30 2HB LEU 30 6.445 3.955 2.542 204 2HB LEU 30 1HB LEU 30 5.580 2.478 2.919 205 HG LEU 30 HG LEU 30 6.792 1.917 0.505 206 1HD1 LEU 30 1HD1 LEU 30 8.095 4.040 0.838 207 2HD1 LEU 30 2HD1 LEU 30 9.063 2.578 0.643 208 3HD1 LEU 30 3HD1 LEU 30 8.830 3.275 2.246 209 1HD2 LEU 30 1HD2 LEU 30 8.326 1.190 2.892 210 2HD2 LEU 30 2HD2 LEU 30 7.579 0.165 1.667 211 3HD2 LEU 30 3HD2 LEU 30 6.604 0.819 2.982 212 H GLY 31 H GLY 31 5.662 2.222 -0.866 213 1HA GLY 31 2HA GLY 31 7.127 4.297 -2.151 214 2HA GLY 31 1HA GLY 31 6.609 2.786 -2.892 215 H ALA 32 H ALA 32 3.839 3.141 -2.345 216 HA ALA 32 HA ALA 32 3.017 4.495 -4.650 217 1HB ALA 32 1HB ALA 32 0.742 4.210 -3.727 218 2HB ALA 32 2HB ALA 32 1.458 3.681 -2.204 219 3HB ALA 32 3HB ALA 32 1.698 2.729 -3.669 220 H SER 33 H SER 33 2.947 5.453 -1.237 221 HA SER 33 HA SER 33 1.676 7.913 -1.541 222 1HB SER 33 2HB SER 33 3.620 8.153 0.524 223 2HB SER 33 1HB SER 33 1.889 7.855 0.686 224 HG SER 33 HG SER 33 3.127 6.194 1.645 225 H CYS 34 H CYS 34 5.156 7.163 -1.479 226 HA CYS 34 HA CYS 34 5.944 9.865 -1.999 227 1HB CYS 34 2HB CYS 34 7.536 8.442 -0.954 228 2HB CYS 34 1HB CYS 34 7.410 7.258 -2.246 229 H ARG 35 H ARG 35 5.297 7.112 -4.102 230 HA ARG 35 HA ARG 35 6.412 8.287 -6.431 231 1HB ARG 35 2HB ARG 35 4.465 6.026 -6.021 232 2HB ARG 35 1HB ARG 35 4.966 6.546 -7.623 233 1HG ARG 35 2HG ARG 35 6.677 5.365 -5.452 234 2HG ARG 35 1HG ARG 35 6.306 4.684 -7.033 235 1HD ARG 35 2HD ARG 35 7.457 7.244 -7.430 236 2HD ARG 35 1HD ARG 35 8.462 6.374 -6.275 237 HE ARG 35 HE ARG 35 8.975 4.814 -7.924 238 1HH1 ARG 35 1HH1 ARG 35 6.651 7.144 -9.082 239 2HH1 ARG 35 2HH1 ARG 35 6.857 6.711 -10.746 240 1HH2 ARG 35 1HH2 ARG 35 9.242 4.236 -10.112 241 2HH2 ARG 35 2HH2 ARG 35 8.328 5.058 -11.332 242 H SER 36 H SER 36 3.253 8.416 -4.943 243 HA SER 36 HA SER 36 2.111 9.794 -7.224 244 1HB SER 36 2HB SER 36 0.746 8.172 -5.997 245 2HB SER 36 1HB SER 36 0.917 9.117 -4.524 246 HG SER 36 HG SER 36 -0.024 10.881 -5.938 247 H ASP 37 H ASP 37 1.337 10.779 -3.968 248 HA ASP 37 HA ASP 37 2.998 12.985 -3.670 249 1HB ASP 37 2HB ASP 37 1.134 13.415 -5.725 250 2HB ASP 37 1HB ASP 37 0.514 14.306 -4.338 251 H THR 38 H THR 38 -0.176 11.594 -3.223 252 HA THR 38 HA THR 38 -0.584 12.985 -0.705 253 HB THR 38 HB THR 38 -2.578 12.810 -1.924 254 HG1 THR 38 1HG THR 38 -3.638 12.058 -0.299 255 1HG2 THR 38 1HG2 THR 38 -2.230 11.318 -3.649 256 2HG2 THR 38 2HG2 THR 38 -3.409 10.478 -2.641 257 3HG2 THR 38 3HG2 THR 38 -1.705 10.029 -2.567 258 HA PRO 39 HA PRO 39 1.182 9.635 1.627 259 1HB PRO 39 2HB PRO 39 -0.110 10.687 4.002 260 2HB PRO 39 1HB PRO 39 1.599 10.718 3.568 261 1HG PRO 39 2HG PRO 39 0.035 12.947 3.665 262 2HG PRO 39 1HG PRO 39 1.451 12.791 2.612 263 1HD PRO 39 2HD PRO 39 -1.453 12.510 1.944 264 2HD PRO 39 1HD PRO 39 -0.143 13.269 1.013 265 H ILE 40 H ILE 40 -0.759 8.461 0.352 266 HA ILE 40 HA ILE 40 -3.169 7.834 1.446 267 HB ILE 40 HB ILE 40 -3.131 5.780 0.260 268 1HG1 ILE 40 2HG1 ILE 40 -1.173 4.699 1.041 269 2HG1 ILE 40 1HG1 ILE 40 -0.926 4.921 -0.688 270 1HG2 ILE 40 1HG2 ILE 40 -1.244 7.163 -1.516 271 2HG2 ILE 40 2HG2 ILE 40 -2.586 8.143 -0.925 272 3HG2 ILE 40 3HG2 ILE 40 -2.906 6.647 -1.803 273 1HD1 ILE 40 1HD1 ILE 40 0.319 6.435 1.576 274 2HD1 ILE 40 2HD1 ILE 40 0.354 7.018 -0.088 275 3HD1 ILE 40 3HD1 ILE 40 1.109 5.478 0.323 276 H GLU 41 H GLU 41 -3.827 5.753 2.612 277 HA GLU 41 HA GLU 41 -1.811 5.049 4.652 278 1HB GLU 41 2HB GLU 41 -4.680 5.335 5.444 279 2HB GLU 41 1HB GLU 41 -3.234 5.448 6.437 280 1HG GLU 41 2HG GLU 41 -2.700 7.600 5.396 281 2HG GLU 41 1HG GLU 41 -4.174 7.488 4.436 282 H LEU 42 H LEU 42 -2.969 3.216 6.126 283 HA LEU 42 HA LEU 42 -3.799 1.163 4.191 284 1HB LEU 42 2HB LEU 42 -1.834 1.117 6.227 285 2HB LEU 42 1HB LEU 42 -3.126 0.046 6.739 286 HG LEU 42 HG LEU 42 -1.412 -1.185 5.511 287 1HD1 LEU 42 1HD1 LEU 42 -3.343 -1.458 3.445 288 2HD1 LEU 42 2HD1 LEU 42 -4.185 -1.152 4.963 289 3HD1 LEU 42 3HD1 LEU 42 -3.057 -2.503 4.836 290 1HD2 LEU 42 1HD2 LEU 42 -1.495 1.099 3.811 291 2HD2 LEU 42 2HD2 LEU 42 -1.885 -0.333 2.858 292 3HD2 LEU 42 3HD2 LEU 42 -0.379 -0.267 3.774 293 H VAL 43 H VAL 43 -5.737 0.198 4.373 294 HA VAL 43 HA VAL 43 -7.287 0.748 6.812 295 HB VAL 43 HB VAL 43 -8.060 2.225 5.045 296 1HG1 VAL 43 1HG1 VAL 43 -9.218 1.146 3.049 297 2HG1 VAL 43 2HG1 VAL 43 -8.318 -0.310 3.467 298 3HG1 VAL 43 3HG1 VAL 43 -7.454 1.168 3.048 299 1HG2 VAL 43 1HG2 VAL 43 -9.793 1.659 6.486 300 2HG2 VAL 43 2HG2 VAL 43 -9.874 0.000 5.892 301 3HG2 VAL 43 3HG2 VAL 43 -10.464 1.327 4.890 302 H HIS 44 H HIS 44 -6.890 -1.371 4.003 303 HA HIS 44 HA HIS 44 -7.970 -3.573 5.634 304 1HB HIS 44 2HB HIS 44 -8.297 -3.734 2.687 305 2HB HIS 44 1HB HIS 44 -9.341 -4.338 3.970 306 HD1 HIS 44 1HD HIS 44 -10.444 -2.115 5.387 307 HD2 HIS 44 2HD HIS 44 -9.487 -1.724 1.367 308 HE1 HIS 44 1HE HIS 44 -11.779 -0.154 4.567 309 HE2 HIS 44 2HE HIS 44 -11.137 0.107 2.147 310 H LYS 45 H LYS 45 -6.389 -4.971 6.043 311 HA LYS 45 HA LYS 45 -3.998 -5.066 4.458 312 1HB LYS 45 2HB LYS 45 -4.971 -6.424 6.935 313 2HB LYS 45 1HB LYS 45 -3.619 -7.133 6.063 314 1HG LYS 45 2HG LYS 45 -2.932 -4.475 6.220 315 2HG LYS 45 1HG LYS 45 -3.714 -4.785 7.771 316 1HD LYS 45 2HD LYS 45 -1.644 -6.665 6.691 317 2HD LYS 45 1HD LYS 45 -1.170 -5.197 7.547 318 1HE LYS 45 2HE LYS 45 -3.160 -6.356 9.123 319 2HE LYS 45 1HE LYS 45 -2.153 -7.701 8.591 320 1HZ LYS 45 1HZ LYS 45 -1.611 -6.083 10.682 321 2HZ LYS 45 2HZ LYS 45 -0.652 -5.406 9.464 322 3HZ LYS 45 3HZ LYS 45 -0.471 -7.037 9.874 323 H GLY 46 H GLY 46 -5.836 -5.616 2.659 324 1HA GLY 46 2HA GLY 46 -5.124 -8.188 1.697 325 2HA GLY 46 1HA GLY 46 -6.766 -8.206 2.324 326 H ARG 47 H ARG 47 -7.740 -8.539 0.337 327 HA ARG 47 HA ARG 47 -7.255 -6.615 -1.800 328 1HB ARG 47 2HB ARG 47 -9.417 -8.357 -2.438 329 2HB ARG 47 1HB ARG 47 -7.804 -8.319 -3.133 330 1HG ARG 47 2HG ARG 47 -7.018 -9.815 -1.351 331 2HG ARG 47 1HG ARG 47 -8.659 -9.884 -0.709 332 1HD ARG 47 2HD ARG 47 -7.686 -10.871 -3.383 333 2HD ARG 47 1HD ARG 47 -8.309 -11.834 -2.044 334 HE ARG 47 HE ARG 47 -10.404 -10.273 -2.593 335 1HH1 ARG 47 1HH1 ARG 47 -8.306 -12.116 -4.671 336 2HH1 ARG 47 2HH1 ARG 47 -9.526 -12.408 -5.865 337 1HH2 ARG 47 1HH2 ARG 47 -12.025 -10.652 -4.160 338 2HH2 ARG 47 2HH2 ARG 47 -11.640 -11.576 -5.575 339 H CYS 48 H CYS 48 -8.170 -5.125 0.097 340 HA CYS 48 HA CYS 48 -9.825 -3.749 0.848 341 1HB CYS 48 2HB CYS 48 -10.049 -3.998 -2.027 342 2HB CYS 48 1HB CYS 48 -11.608 -3.630 -1.299 Start of MODEL 4 1 1H LYS 1 1HT LYS 1 4.634 8.079 10.035 2 2H LYS 1 2HT LYS 1 3.708 9.505 10.274 3 3H LYS 1 3HT LYS 1 5.420 9.559 10.392 4 HA LYS 1 HA LYS 1 3.824 9.010 7.981 5 1HB LYS 1 2HB LYS 1 5.074 11.387 9.206 6 2HB LYS 1 1HB LYS 1 5.386 11.184 7.487 7 1HG LYS 1 2HG LYS 1 3.428 12.603 7.963 8 2HG LYS 1 1HG LYS 1 3.031 11.173 7.006 9 1HD LYS 1 2HD LYS 1 1.969 10.123 8.792 10 2HD LYS 1 1HD LYS 1 2.766 11.143 9.991 11 1HE LYS 1 2HE LYS 1 1.432 13.029 9.370 12 2HE LYS 1 1HE LYS 1 0.764 12.167 7.986 13 1HZ LYS 1 1HZ LYS 1 -0.902 11.647 9.346 14 2HZ LYS 1 2HZ LYS 1 -0.052 12.111 10.733 15 3HZ LYS 1 3HZ LYS 1 0.160 10.561 10.093 16 HA PRO 2 HA PRO 2 7.975 6.950 7.570 17 1HB PRO 2 2HB PRO 2 7.041 4.719 6.353 18 2HB PRO 2 1HB PRO 2 7.076 4.901 8.110 19 1HG PRO 2 2HG PRO 2 4.789 5.279 6.212 20 2HG PRO 2 1HG PRO 2 4.814 4.455 7.783 21 1HD PRO 2 2HD PRO 2 3.875 6.977 7.478 22 2HD PRO 2 1HD PRO 2 4.679 6.431 8.965 23 H ASP 3 H ASP 3 8.640 5.656 5.394 24 HA ASP 3 HA ASP 3 7.552 6.926 3.019 25 1HB ASP 3 2HB ASP 3 9.832 7.994 4.312 26 2HB ASP 3 1HB ASP 3 10.411 7.172 2.866 27 H CYS 4 H CYS 4 8.860 6.132 1.040 28 HA CYS 4 HA CYS 4 8.534 3.559 0.506 29 1HB CYS 4 2HB CYS 4 11.208 4.184 -0.451 30 2HB CYS 4 1HB CYS 4 9.732 3.910 -1.362 31 HA PRO 5 HA PRO 5 11.207 1.292 3.215 32 1HB PRO 5 2HB PRO 5 10.360 -1.149 2.600 33 2HB PRO 5 1HB PRO 5 9.265 0.015 3.355 34 1HG PRO 5 2HG PRO 5 9.408 -0.888 0.522 35 2HG PRO 5 1HG PRO 5 7.996 -0.418 1.482 36 1HD PRO 5 2HD PRO 5 9.419 1.196 -0.361 37 2HD PRO 5 1HD PRO 5 8.151 1.724 0.759 38 H LEU 6 H LEU 6 12.481 2.214 0.862 39 HA LEU 6 HA LEU 6 13.970 1.586 -0.829 40 1HB LEU 6 2HB LEU 6 14.970 1.088 1.895 41 2HB LEU 6 1HB LEU 6 15.917 0.355 0.615 42 HG LEU 6 HG LEU 6 15.190 3.265 0.511 43 1HD1 LEU 6 1HD1 LEU 6 16.542 3.786 2.184 44 2HD1 LEU 6 2HD1 LEU 6 17.860 2.881 1.438 45 3HD1 LEU 6 3HD1 LEU 6 16.744 2.070 2.537 46 1HD2 LEU 6 1HD2 LEU 6 16.202 2.978 -1.462 47 2HD2 LEU 6 2HD2 LEU 6 16.856 1.408 -1.000 48 3HD2 LEU 6 3HD2 LEU 6 17.699 2.886 -0.535 49 H ILE 7 H ILE 7 12.214 -0.118 -1.485 50 HA ILE 7 HA ILE 7 11.813 -2.149 -2.431 51 HB ILE 7 HB ILE 7 14.761 -2.554 -1.932 52 1HG1 ILE 7 2HG1 ILE 7 14.347 -2.395 -4.648 53 2HG1 ILE 7 1HG1 ILE 7 13.185 -1.231 -4.020 54 1HG2 ILE 7 1HG2 ILE 7 14.198 -4.270 -3.921 55 2HG2 ILE 7 2HG2 ILE 7 12.683 -4.343 -3.020 56 3HG2 ILE 7 3HG2 ILE 7 14.206 -4.726 -2.217 57 1HD1 ILE 7 1HD1 ILE 7 16.109 -1.119 -4.117 58 2HD1 ILE 7 2HD1 ILE 7 15.391 -0.574 -2.600 59 3HD1 ILE 7 3HD1 ILE 7 14.915 0.180 -4.122 60 H CYS 8 H CYS 8 10.454 -3.162 -1.055 61 HA CYS 8 HA CYS 8 11.475 -4.320 1.397 62 1HB CYS 8 2HB CYS 8 9.047 -3.199 0.631 63 2HB CYS 8 1HB CYS 8 8.714 -4.885 0.988 64 H THR 9 H THR 9 8.949 -5.785 -0.574 65 HA THR 9 HA THR 9 10.535 -7.933 -1.519 66 HB THR 9 HB THR 9 10.619 -8.528 0.842 67 HG1 THR 9 1HG THR 9 10.488 -10.472 0.105 68 1HG2 THR 9 1HG2 THR 9 8.889 -8.608 2.268 69 2HG2 THR 9 2HG2 THR 9 7.761 -9.171 1.035 70 3HG2 THR 9 3HG2 THR 9 8.173 -7.460 1.136 71 H MET 10 H MET 10 8.490 -9.949 -1.250 72 HA MET 10 HA MET 10 6.507 -8.848 -3.119 73 1HB MET 10 2HB MET 10 7.874 -11.477 -2.883 74 2HB MET 10 1HB MET 10 6.204 -11.493 -3.433 75 1HG MET 10 2HG MET 10 6.727 -10.667 -5.440 76 2HG MET 10 1HG MET 10 7.881 -9.513 -4.776 77 1HE MET 10 1HE MET 10 7.587 -12.987 -6.710 78 2HE MET 10 2HE MET 10 9.088 -12.518 -7.509 79 3HE MET 10 3HE MET 10 7.755 -11.369 -7.391 80 H GLN 11 H GLN 11 6.897 -11.101 -0.428 81 HA GLN 11 HA GLN 11 5.068 -12.264 0.625 82 1HB GLN 11 2HB GLN 11 6.220 -9.886 1.741 83 2HB GLN 11 1HB GLN 11 4.554 -10.031 2.276 84 1HG GLN 11 2HG GLN 11 5.499 -11.260 3.902 85 2HG GLN 11 1HG GLN 11 5.353 -12.542 2.700 86 1HE2 GLN 11 1HE2 GLN 11 7.570 -10.047 3.867 87 2HE2 GLN 11 2HE2 GLN 11 9.018 -10.939 3.560 88 H TYR 12 H TYR 12 3.593 -12.081 -1.338 89 HA TYR 12 HA TYR 12 1.777 -10.268 -1.983 90 1HB TYR 12 2HB TYR 12 1.819 -13.098 -2.097 91 2HB TYR 12 1HB TYR 12 0.218 -12.613 -1.545 92 HD1 TYR 12 1HD TYR 12 -1.302 -11.459 -2.990 93 HD2 TYR 12 2HD TYR 12 2.645 -12.353 -4.304 94 HE1 TYR 12 1HE TYR 12 -1.945 -10.877 -5.290 95 HE2 TYR 12 2HE TYR 12 2.013 -11.776 -6.609 96 HH TYR 12 HH TYR 12 -0.594 -10.035 -7.418 97 H ASP 13 H ASP 13 1.297 -8.819 -0.423 98 HA ASP 13 HA ASP 13 -0.720 -9.663 1.538 99 1HB ASP 13 2HB ASP 13 1.601 -9.132 2.527 100 2HB ASP 13 1HB ASP 13 1.266 -7.460 2.090 101 HA PRO 14 HA PRO 14 -1.931 -6.330 -1.644 102 1HB PRO 14 2HB PRO 14 -4.481 -7.533 -1.751 103 2HB PRO 14 1HB PRO 14 -3.209 -7.652 -2.970 104 1HG PRO 14 2HG PRO 14 -3.920 -9.541 -0.776 105 2HG PRO 14 1HG PRO 14 -3.335 -9.887 -2.415 106 1HD PRO 14 2HD PRO 14 -1.706 -10.112 -0.320 107 2HD PRO 14 1HD PRO 14 -1.116 -9.421 -1.849 108 H VAL 15 H VAL 15 -1.812 -4.909 0.185 109 HA VAL 15 HA VAL 15 -4.085 -4.863 1.996 110 HB VAL 15 HB VAL 15 -2.864 -3.191 3.215 111 1HG1 VAL 15 1HG1 VAL 15 -0.580 -4.919 2.540 112 2HG1 VAL 15 2HG1 VAL 15 -2.070 -5.753 2.981 113 3HG1 VAL 15 3HG1 VAL 15 -1.340 -4.601 4.099 114 1HG2 VAL 15 1HG2 VAL 15 -0.687 -2.341 2.432 115 2HG2 VAL 15 2HG2 VAL 15 -2.017 -1.874 1.371 116 3HG2 VAL 15 3HG2 VAL 15 -0.933 -3.185 0.904 117 H CYS 16 H CYS 16 -5.741 -3.614 1.773 118 HA CYS 16 HA CYS 16 -5.957 -1.862 -0.488 119 1HB CYS 16 2HB CYS 16 -7.713 -3.280 1.208 120 2HB CYS 16 1HB CYS 16 -8.095 -1.580 1.356 121 H GLY 17 H GLY 17 -5.167 0.127 -0.453 122 1HA GLY 17 2HA GLY 17 -4.920 1.466 2.140 123 2HA GLY 17 1HA GLY 17 -3.996 1.858 0.704 124 H SER 18 H SER 18 -5.757 3.357 2.598 125 HA SER 18 HA SER 18 -8.110 4.209 1.472 126 1HB SER 18 2HB SER 18 -7.827 5.118 3.563 127 2HB SER 18 1HB SER 18 -6.113 5.433 3.305 128 HG SER 18 HG SER 18 -8.336 6.977 2.625 129 H ASP 19 H ASP 19 -8.096 4.372 -0.611 130 HA ASP 19 HA ASP 19 -7.599 6.750 -1.911 131 1HB ASP 19 2HB ASP 19 -5.182 5.412 -1.549 132 2HB ASP 19 1HB ASP 19 -5.652 4.986 -3.192 133 H GLY 20 H GLY 20 -7.804 3.289 -1.980 134 1HA GLY 20 2HA GLY 20 -9.775 2.327 -3.043 135 2HA GLY 20 1HA GLY 20 -9.509 3.448 -4.373 136 H ILE 21 H ILE 21 -6.933 1.674 -2.717 137 HA ILE 21 HA ILE 21 -6.750 -0.077 -5.073 138 HB ILE 21 HB ILE 21 -4.499 1.615 -4.027 139 1HG1 ILE 21 2HG1 ILE 21 -6.388 1.810 -6.283 140 2HG1 ILE 21 1HG1 ILE 21 -5.495 3.075 -5.450 141 1HG2 ILE 21 1HG2 ILE 21 -4.465 -0.459 -6.218 142 2HG2 ILE 21 2HG2 ILE 21 -3.745 -0.646 -4.620 143 3HG2 ILE 21 3HG2 ILE 21 -3.115 0.567 -5.733 144 1HD1 ILE 21 1HD1 ILE 21 -3.541 2.631 -6.753 145 2HD1 ILE 21 2HD1 ILE 21 -4.917 2.827 -7.840 146 3HD1 ILE 21 3HD1 ILE 21 -4.296 1.215 -7.484 147 H THR 22 H THR 22 -5.530 -1.945 -4.863 148 HA THR 22 HA THR 22 -5.038 -2.805 -2.087 149 HB THR 22 HB THR 22 -5.699 -4.454 -4.543 150 HG1 THR 22 1HG THR 22 -7.552 -3.571 -3.770 151 1HG2 THR 22 1HG2 THR 22 -4.512 -6.014 -3.414 152 2HG2 THR 22 2HG2 THR 22 -6.055 -6.188 -2.577 153 3HG2 THR 22 3HG2 THR 22 -4.759 -5.237 -1.850 154 H TYR 23 H TYR 23 -2.939 -2.274 -1.817 155 HA TYR 23 HA TYR 23 -0.990 -2.650 -3.876 156 1HB TYR 23 2HB TYR 23 -0.567 -1.900 -0.986 157 2HB TYR 23 1HB TYR 23 0.525 -1.613 -2.338 158 HD1 TYR 23 1HD TYR 23 -2.387 -0.429 -0.555 159 HD2 TYR 23 2HD TYR 23 -0.165 -0.026 -4.159 160 HE1 TYR 23 1HE TYR 23 -3.556 1.678 -1.034 161 HE2 TYR 23 2HE TYR 23 -1.321 2.090 -4.637 162 HH TYR 23 HH TYR 23 -2.512 3.889 -3.289 163 H GLY 24 H GLY 24 0.467 -4.150 -4.131 164 1HA GLY 24 2HA GLY 24 0.218 -6.740 -3.350 165 2HA GLY 24 1HA GLY 24 1.763 -6.026 -3.787 166 H ASN 25 H ASN 25 1.457 -4.152 -1.471 167 HA ASN 25 HA ASN 25 1.319 -5.541 0.920 168 1HB ASN 25 2HB ASN 25 3.787 -5.670 1.466 169 2HB ASN 25 1HB ASN 25 3.207 -6.850 0.295 170 1HD2 ASN 25 1HD2 ASN 25 4.408 -7.098 -1.428 171 2HD2 ASN 25 2HD2 ASN 25 5.490 -5.929 -2.097 172 H ALA 26 H ALA 26 1.759 -4.291 2.718 173 HA ALA 26 HA ALA 26 1.261 -1.595 2.524 174 1HB ALA 26 1HB ALA 26 0.901 -2.203 4.662 175 2HB ALA 26 2HB ALA 26 2.575 -1.696 4.891 176 3HB ALA 26 3HB ALA 26 2.195 -3.402 4.650 177 H CYS 27 H CYS 27 4.246 -3.297 2.140 178 HA CYS 27 HA CYS 27 5.958 -1.039 2.570 179 1HB CYS 27 2HB CYS 27 6.348 -3.768 1.384 180 2HB CYS 27 1HB CYS 27 7.550 -2.521 1.159 181 H MET 28 H MET 28 4.464 -2.602 -0.204 182 HA MET 28 HA MET 28 5.785 -1.115 -2.193 183 1HB MET 28 2HB MET 28 3.247 -2.709 -2.058 184 2HB MET 28 1HB MET 28 3.648 -1.804 -3.514 185 1HG MET 28 2HG MET 28 5.973 -3.206 -2.803 186 2HG MET 28 1HG MET 28 4.638 -4.340 -2.615 187 1HE MET 28 1HE MET 28 6.669 -2.349 -5.795 188 2HE MET 28 2HE MET 28 6.990 -4.074 -5.977 189 3HE MET 28 3HE MET 28 7.216 -3.295 -4.411 190 H LEU 29 H LEU 29 3.280 -0.375 -0.001 191 HA LEU 29 HA LEU 29 2.143 1.770 -1.503 192 1HB LEU 29 2HB LEU 29 1.690 0.488 1.054 193 2HB LEU 29 1HB LEU 29 1.593 2.235 1.186 194 HG LEU 29 HG LEU 29 -0.102 0.381 -0.430 195 1HD1 LEU 29 1HD1 LEU 29 -1.624 0.862 1.099 196 2HD1 LEU 29 2HD1 LEU 29 -1.421 2.590 0.810 197 3HD1 LEU 29 3HD1 LEU 29 -0.396 1.765 1.986 198 1HD2 LEU 29 1HD2 LEU 29 0.659 3.167 -1.052 199 2HD2 LEU 29 2HD2 LEU 29 -1.044 2.749 -1.215 200 3HD2 LEU 29 3HD2 LEU 29 0.175 1.861 -2.127 201 H LEU 30 H LEU 30 4.310 1.587 1.306 202 HA LEU 30 HA LEU 30 4.750 4.281 1.675 203 1HB LEU 30 2HB LEU 30 6.725 2.002 1.893 204 2HB LEU 30 1HB LEU 30 7.044 3.626 2.473 205 HG LEU 30 HG LEU 30 4.854 1.812 3.476 206 1HD1 LEU 30 1HD1 LEU 30 7.467 1.492 3.985 207 2HD1 LEU 30 2HD1 LEU 30 6.200 1.145 5.161 208 3HD1 LEU 30 3HD1 LEU 30 7.065 2.682 5.223 209 1HD2 LEU 30 1HD2 LEU 30 5.662 4.619 4.139 210 2HD2 LEU 30 2HD2 LEU 30 4.862 3.596 5.332 211 3HD2 LEU 30 3HD2 LEU 30 4.055 3.972 3.809 212 H GLY 31 H GLY 31 5.972 2.125 -0.789 213 1HA GLY 31 2HA GLY 31 7.849 4.022 -1.871 214 2HA GLY 31 1HA GLY 31 7.314 2.527 -2.635 215 H ALA 32 H ALA 32 4.486 3.289 -2.251 216 HA ALA 32 HA ALA 32 4.165 4.755 -4.708 217 1HB ALA 32 1HB ALA 32 2.484 3.109 -2.959 218 2HB ALA 32 2HB ALA 32 2.515 3.233 -4.718 219 3HB ALA 32 3HB ALA 32 1.645 4.436 -3.764 220 H SER 33 H SER 33 3.021 5.227 -1.358 221 HA SER 33 HA SER 33 1.932 7.783 -1.778 222 1HB SER 33 2HB SER 33 1.214 7.358 0.301 223 2HB SER 33 1HB SER 33 2.342 6.011 0.438 224 HG SER 33 HG SER 33 3.742 7.260 1.469 225 H CYS 34 H CYS 34 5.182 6.712 -1.252 226 HA CYS 34 HA CYS 34 6.176 9.340 -0.567 227 1HB CYS 34 2HB CYS 34 8.260 8.328 -0.235 228 2HB CYS 34 1HB CYS 34 7.111 7.081 0.237 229 H ARG 35 H ARG 35 5.940 7.335 -3.430 230 HA ARG 35 HA ARG 35 7.522 9.284 -4.944 231 1HB ARG 35 2HB ARG 35 6.533 6.527 -5.680 232 2HB ARG 35 1HB ARG 35 7.423 7.582 -6.770 233 1HG ARG 35 2HG ARG 35 8.369 6.053 -4.411 234 2HG ARG 35 1HG ARG 35 9.127 6.296 -5.985 235 1HD ARG 35 2HD ARG 35 8.927 8.311 -3.751 236 2HD ARG 35 1HD ARG 35 10.381 7.459 -4.270 237 HE ARG 35 HE ARG 35 9.293 8.865 -6.451 238 1HH1 ARG 35 1HH1 ARG 35 10.928 9.417 -3.429 239 2HH1 ARG 35 2HH1 ARG 35 11.661 10.899 -3.944 240 1HH2 ARG 35 1HH2 ARG 35 10.255 10.816 -7.147 241 2HH2 ARG 35 2HH2 ARG 35 11.281 11.694 -6.062 242 H SER 36 H SER 36 4.418 9.028 -4.061 243 HA SER 36 HA SER 36 3.259 9.635 -6.662 244 1HB SER 36 2HB SER 36 2.073 8.069 -5.200 245 2HB SER 36 1HB SER 36 1.951 9.303 -3.952 246 HG SER 36 HG SER 36 0.781 9.374 -6.538 247 H ASP 37 H ASP 37 1.895 11.108 -3.833 248 HA ASP 37 HA ASP 37 3.174 13.574 -3.813 249 1HB ASP 37 2HB ASP 37 2.188 13.577 -6.186 250 2HB ASP 37 1HB ASP 37 0.622 13.758 -5.403 251 H THR 38 H THR 38 0.228 11.742 -3.431 252 HA THR 38 HA THR 38 -0.496 13.420 -1.121 253 HB THR 38 HB THR 38 -2.279 11.720 -2.878 254 HG1 THR 38 1HG THR 38 -2.165 13.506 -3.997 255 1HG2 THR 38 1HG2 THR 38 -2.864 12.035 -0.351 256 2HG2 THR 38 2HG2 THR 38 -4.098 12.225 -1.597 257 3HG2 THR 38 3HG2 THR 38 -3.342 13.648 -0.881 258 HA PRO 39 HA PRO 39 1.103 9.781 1.050 259 1HB PRO 39 2HB PRO 39 -0.197 11.386 3.212 260 2HB PRO 39 1HB PRO 39 1.378 10.582 3.200 261 1HG PRO 39 2HG PRO 39 1.204 13.216 2.864 262 2HG PRO 39 1HG PRO 39 2.371 12.256 1.937 263 1HD PRO 39 2HD PRO 39 -0.189 13.491 1.058 264 2HD PRO 39 1HD PRO 39 1.302 13.203 0.141 265 H ILE 40 H ILE 40 -0.394 8.291 0.185 266 HA ILE 40 HA ILE 40 -3.120 8.162 0.845 267 HB ILE 40 HB ILE 40 -3.065 5.909 -0.015 268 1HG1 ILE 40 2HG1 ILE 40 -0.354 5.989 0.950 269 2HG1 ILE 40 1HG1 ILE 40 -1.311 4.598 0.462 270 1HG2 ILE 40 1HG2 ILE 40 -1.116 7.454 -1.693 271 2HG2 ILE 40 2HG2 ILE 40 -2.803 7.943 -1.530 272 3HG2 ILE 40 3HG2 ILE 40 -2.403 6.368 -2.217 273 1HD1 ILE 40 1HD1 ILE 40 0.910 5.006 -0.719 274 2HD1 ILE 40 2HD1 ILE 40 0.084 6.321 -1.552 275 3HD1 ILE 40 3HD1 ILE 40 -0.498 4.665 -1.723 276 H GLU 41 H GLU 41 -3.922 5.971 1.954 277 HA GLU 41 HA GLU 41 -2.355 5.538 4.404 278 1HB GLU 41 2HB GLU 41 -5.085 6.663 4.191 279 2HB GLU 41 1HB GLU 41 -4.818 5.484 5.469 280 1HG GLU 41 2HG GLU 41 -2.648 7.112 5.735 281 2HG GLU 41 1HG GLU 41 -3.899 8.245 5.224 282 H LEU 42 H LEU 42 -3.731 3.780 5.783 283 HA LEU 42 HA LEU 42 -4.317 1.591 3.898 284 1HB LEU 42 2HB LEU 42 -2.318 1.730 5.898 285 2HB LEU 42 1HB LEU 42 -3.524 0.584 6.456 286 HG LEU 42 HG LEU 42 -1.688 -0.499 5.206 287 1HD1 LEU 42 1HD1 LEU 42 -3.415 -1.400 3.334 288 2HD1 LEU 42 2HD1 LEU 42 -4.529 -0.668 4.489 289 3HD1 LEU 42 3HD1 LEU 42 -3.410 -1.924 5.018 290 1HD2 LEU 42 1HD2 LEU 42 -1.638 -0.186 2.739 291 2HD2 LEU 42 2HD2 LEU 42 -1.106 1.227 3.650 292 3HD2 LEU 42 3HD2 LEU 42 -2.719 1.193 2.937 293 H VAL 43 H VAL 43 -6.115 0.392 4.215 294 HA VAL 43 HA VAL 43 -7.792 1.105 6.529 295 HB VAL 43 HB VAL 43 -9.563 0.059 4.732 296 1HG1 VAL 43 1HG1 VAL 43 -9.431 2.271 6.152 297 2HG1 VAL 43 2HG1 VAL 43 -10.533 2.132 4.782 298 3HG1 VAL 43 3HG1 VAL 43 -8.996 2.977 4.595 299 1HG2 VAL 43 1HG2 VAL 43 -8.101 -0.073 2.884 300 2HG2 VAL 43 2HG2 VAL 43 -7.423 1.524 3.207 301 3HG2 VAL 43 3HG2 VAL 43 -9.078 1.370 2.615 302 H HIS 44 H HIS 44 -7.226 -1.513 4.185 303 HA HIS 44 HA HIS 44 -7.589 -3.437 6.379 304 1HB HIS 44 2HB HIS 44 -8.489 -4.465 3.801 305 2HB HIS 44 1HB HIS 44 -9.279 -4.528 5.373 306 HD1 HIS 44 1HD HIS 44 -10.703 -2.356 6.026 307 HD2 HIS 44 2HD HIS 44 -9.543 -2.643 2.046 308 HE1 HIS 44 1HE HIS 44 -12.151 -0.719 4.782 309 HE2 HIS 44 2HE HIS 44 -11.492 -0.974 2.364 310 H LYS 45 H LYS 45 -6.406 -5.358 6.215 311 HA LYS 45 HA LYS 45 -4.059 -5.150 4.490 312 1HB LYS 45 2HB LYS 45 -4.639 -7.064 6.761 313 2HB LYS 45 1HB LYS 45 -3.109 -6.915 5.908 314 1HG LYS 45 2HG LYS 45 -3.030 -4.526 6.694 315 2HG LYS 45 1HG LYS 45 -4.408 -4.908 7.729 316 1HD LYS 45 2HD LYS 45 -2.533 -6.956 8.146 317 2HD LYS 45 1HD LYS 45 -1.613 -5.449 8.139 318 1HE LYS 45 2HE LYS 45 -2.504 -6.191 10.382 319 2HE LYS 45 1HE LYS 45 -2.899 -4.542 9.901 320 1HZ LYS 45 1HZ LYS 45 -4.868 -6.437 9.050 321 2HZ LYS 45 2HZ LYS 45 -5.060 -5.003 9.927 322 3HZ LYS 45 3HZ LYS 45 -4.669 -6.438 10.730 323 H GLY 46 H GLY 46 -5.993 -5.687 2.822 324 1HA GLY 46 2HA GLY 46 -5.331 -8.181 1.706 325 2HA GLY 46 1HA GLY 46 -6.866 -8.331 2.550 326 H ARG 47 H ARG 47 -7.856 -8.782 0.520 327 HA ARG 47 HA ARG 47 -7.861 -6.730 -1.512 328 1HB ARG 47 2HB ARG 47 -9.739 -9.067 -1.467 329 2HB ARG 47 1HB ARG 47 -9.030 -8.243 -2.850 330 1HG ARG 47 2HG ARG 47 -6.869 -9.210 -2.364 331 2HG ARG 47 1HG ARG 47 -7.510 -9.967 -0.904 332 1HD ARG 47 2HD ARG 47 -7.820 -11.750 -2.233 333 2HD ARG 47 1HD ARG 47 -9.251 -10.877 -2.778 334 HE ARG 47 HE ARG 47 -6.783 -11.281 -4.245 335 1HH1 ARG 47 1HH1 ARG 47 -9.802 -9.559 -4.008 336 2HH1 ARG 47 2HH1 ARG 47 -9.827 -9.115 -5.682 337 1HH2 ARG 47 1HH2 ARG 47 -6.808 -10.701 -6.448 338 2HH2 ARG 47 2HH2 ARG 47 -8.126 -9.765 -7.069 339 H CYS 48 H CYS 48 -8.681 -5.378 0.537 340 HA CYS 48 HA CYS 48 -10.380 -4.250 1.580 341 1HB CYS 48 2HB CYS 48 -10.865 -4.281 -1.323 342 2HB CYS 48 1HB CYS 48 -12.255 -3.814 -0.348 Start of MODEL 5 1 1H LYS 1 1HT LYS 1 5.660 11.914 7.051 2 2H LYS 1 2HT LYS 1 5.470 13.349 7.973 3 3H LYS 1 3HT LYS 1 6.461 12.076 8.557 4 HA LYS 1 HA LYS 1 6.994 14.129 6.617 5 1HB LYS 1 2HB LYS 1 7.952 13.583 9.016 6 2HB LYS 1 1HB LYS 1 8.990 12.482 8.120 7 1HG LYS 1 2HG LYS 1 10.266 14.400 8.238 8 2HG LYS 1 1HG LYS 1 9.509 14.545 6.650 9 1HD LYS 1 2HD LYS 1 7.688 15.731 8.365 10 2HD LYS 1 1HD LYS 1 9.256 16.241 8.995 11 1HE LYS 1 2HE LYS 1 8.238 16.573 6.177 12 2HE LYS 1 1HE LYS 1 8.473 17.848 7.371 13 1HZ LYS 1 1HZ LYS 1 10.840 17.423 7.326 14 2HZ LYS 1 2HZ LYS 1 10.286 17.752 5.763 15 3HZ LYS 1 3HZ LYS 1 10.630 16.161 6.219 16 HA PRO 2 HA PRO 2 9.181 10.414 4.559 17 1HB PRO 2 2HB PRO 2 8.822 7.936 5.490 18 2HB PRO 2 1HB PRO 2 9.949 9.052 6.270 19 1HG PRO 2 2HG PRO 2 7.186 8.271 7.085 20 2HG PRO 2 1HG PRO 2 8.618 8.540 8.092 21 1HD PRO 2 2HD PRO 2 6.583 10.384 7.685 22 2HD PRO 2 1HD PRO 2 8.220 10.780 8.240 23 H ASP 3 H ASP 3 8.581 8.566 3.107 24 HA ASP 3 HA ASP 3 5.993 7.573 2.824 25 1HB ASP 3 2HB ASP 3 5.527 9.040 0.662 26 2HB ASP 3 1HB ASP 3 4.994 9.567 2.256 27 H CYS 4 H CYS 4 8.475 6.490 2.593 28 HA CYS 4 HA CYS 4 8.378 5.416 -0.080 29 1HB CYS 4 2HB CYS 4 10.191 7.527 0.521 30 2HB CYS 4 1HB CYS 4 11.131 6.052 0.334 31 HA PRO 5 HA PRO 5 9.926 1.999 2.263 32 1HB PRO 5 2HB PRO 5 9.880 0.169 0.325 33 2HB PRO 5 1HB PRO 5 8.390 0.915 0.909 34 1HG PRO 5 2HG PRO 5 9.874 1.382 -1.617 35 2HG PRO 5 1HG PRO 5 8.138 1.506 -1.292 36 1HD PRO 5 2HD PRO 5 10.038 3.623 -1.383 37 2HD PRO 5 1HD PRO 5 8.331 3.730 -0.914 38 H LEU 6 H LEU 6 11.411 -0.065 1.350 39 HA LEU 6 HA LEU 6 13.834 0.793 0.068 40 1HB LEU 6 2HB LEU 6 15.298 0.285 1.989 41 2HB LEU 6 1HB LEU 6 14.271 1.678 2.277 42 HG LEU 6 HG LEU 6 13.638 -1.084 3.308 43 1HD1 LEU 6 1HD1 LEU 6 14.531 0.950 5.214 44 2HD1 LEU 6 2HD1 LEU 6 15.785 0.373 4.117 45 3HD1 LEU 6 3HD1 LEU 6 14.902 -0.772 5.129 46 1HD2 LEU 6 1HD2 LEU 6 11.668 0.184 3.267 47 2HD2 LEU 6 2HD2 LEU 6 12.501 1.656 3.767 48 3HD2 LEU 6 3HD2 LEU 6 12.265 0.341 4.919 49 H ILE 7 H ILE 7 12.174 -1.092 -0.801 50 HA ILE 7 HA ILE 7 12.029 -3.259 -1.478 51 HB ILE 7 HB ILE 7 14.833 -3.402 -0.377 52 1HG1 ILE 7 2HG1 ILE 7 14.546 -1.822 -2.240 53 2HG1 ILE 7 1HG1 ILE 7 15.509 -3.213 -2.728 54 1HG2 ILE 7 1HG2 ILE 7 14.691 -5.369 -2.232 55 2HG2 ILE 7 2HG2 ILE 7 13.064 -5.434 -1.553 56 3HG2 ILE 7 3HG2 ILE 7 14.467 -5.621 -0.501 57 1HD1 ILE 7 1HD1 ILE 7 12.579 -2.848 -3.307 58 2HD1 ILE 7 2HD1 ILE 7 13.603 -4.172 -3.860 59 3HD1 ILE 7 3HD1 ILE 7 13.894 -2.531 -4.438 60 H CYS 8 H CYS 8 10.382 -3.736 0.009 61 HA CYS 8 HA CYS 8 11.026 -4.668 2.642 62 1HB CYS 8 2HB CYS 8 8.735 -3.689 1.373 63 2HB CYS 8 1HB CYS 8 8.352 -5.330 1.875 64 H THR 9 H THR 9 8.918 -6.384 0.375 65 HA THR 9 HA THR 9 10.601 -8.678 0.221 66 HB THR 9 HB THR 9 9.982 -8.988 2.517 67 HG1 THR 9 1HG THR 9 9.697 -11.003 2.076 68 1HG2 THR 9 1HG2 THR 9 7.152 -8.588 1.597 69 2HG2 THR 9 2HG2 THR 9 8.048 -7.656 2.797 70 3HG2 THR 9 3HG2 THR 9 7.579 -9.321 3.144 71 H MET 10 H MET 10 9.113 -10.677 -0.403 72 HA MET 10 HA MET 10 7.259 -9.697 -2.467 73 1HB MET 10 2HB MET 10 7.858 -11.550 -3.825 74 2HB MET 10 1HB MET 10 9.368 -10.891 -3.211 75 1HG MET 10 2HG MET 10 8.889 -12.714 -1.315 76 2HG MET 10 1HG MET 10 8.068 -13.482 -2.672 77 1HE MET 10 1HE MET 10 10.852 -15.264 -1.651 78 2HE MET 10 2HE MET 10 10.584 -13.812 -0.685 79 3HE MET 10 3HE MET 10 12.126 -14.052 -1.508 80 H GLN 11 H GLN 11 6.823 -10.439 0.427 81 HA GLN 11 HA GLN 11 5.249 -12.846 0.367 82 1HB GLN 11 2HB GLN 11 5.929 -10.778 2.407 83 2HB GLN 11 1HB GLN 11 4.505 -11.772 2.681 84 1HG GLN 11 2HG GLN 11 7.248 -12.880 2.140 85 2HG GLN 11 1HG GLN 11 6.589 -12.609 3.753 86 1HE2 GLN 11 1HE2 GLN 11 6.710 -14.796 4.255 87 2HE2 GLN 11 2HE2 GLN 11 5.612 -15.953 3.592 88 H TYR 12 H TYR 12 4.200 -11.672 -1.603 89 HA TYR 12 HA TYR 12 2.532 -9.740 -1.903 90 1HB TYR 12 2HB TYR 12 2.459 -12.428 -2.791 91 2HB TYR 12 1HB TYR 12 0.812 -11.960 -2.378 92 HD1 TYR 12 1HD TYR 12 3.684 -10.159 -3.949 93 HD2 TYR 12 2HD TYR 12 -0.377 -11.384 -4.270 94 HE1 TYR 12 1HE TYR 12 3.496 -8.956 -6.084 95 HE2 TYR 12 2HE TYR 12 -0.576 -10.184 -6.408 96 HH TYR 12 HH TYR 12 1.992 -9.174 -8.192 97 H ASP 13 H ASP 13 1.774 -8.685 -0.154 98 HA ASP 13 HA ASP 13 -0.488 -9.941 1.249 99 1HB ASP 13 2HB ASP 13 1.902 -8.926 2.396 100 2HB ASP 13 1HB ASP 13 0.627 -7.773 2.779 101 HA PRO 14 HA PRO 14 -1.621 -6.299 -1.507 102 1HB PRO 14 2HB PRO 14 -4.144 -7.481 -1.873 103 2HB PRO 14 1HB PRO 14 -2.794 -7.517 -3.010 104 1HG PRO 14 2HG PRO 14 -3.636 -9.553 -1.000 105 2HG PRO 14 1HG PRO 14 -2.981 -9.788 -2.633 106 1HD PRO 14 2HD PRO 14 -1.447 -10.181 -0.495 107 2HD PRO 14 1HD PRO 14 -0.785 -9.373 -1.935 108 H VAL 15 H VAL 15 -1.892 -4.716 -0.026 109 HA VAL 15 HA VAL 15 -4.181 -4.897 1.802 110 HB VAL 15 HB VAL 15 -3.053 -3.134 3.087 111 1HG1 VAL 15 1HG1 VAL 15 -2.345 -5.806 2.941 112 2HG1 VAL 15 2HG1 VAL 15 -1.965 -4.692 4.254 113 3HG1 VAL 15 3HG1 VAL 15 -0.804 -4.950 2.952 114 1HG2 VAL 15 1HG2 VAL 15 -0.792 -3.458 1.124 115 2HG2 VAL 15 2HG2 VAL 15 -0.791 -2.431 2.558 116 3HG2 VAL 15 3HG2 VAL 15 -1.876 -2.070 1.215 117 H CYS 16 H CYS 16 -5.812 -3.576 1.577 118 HA CYS 16 HA CYS 16 -5.891 -1.809 -0.680 119 1HB CYS 16 2HB CYS 16 -7.760 -3.181 0.932 120 2HB CYS 16 1HB CYS 16 -8.099 -1.471 1.069 121 H GLY 17 H GLY 17 -5.034 0.136 -0.606 122 1HA GLY 17 2HA GLY 17 -4.717 1.435 1.983 123 2HA GLY 17 1HA GLY 17 -3.882 1.868 0.502 124 H SER 18 H SER 18 -5.679 3.188 2.608 125 HA SER 18 HA SER 18 -8.007 4.118 1.413 126 1HB SER 18 2HB SER 18 -6.560 4.654 3.792 127 2HB SER 18 1HB SER 18 -6.844 6.205 3.000 128 HG SER 18 HG SER 18 -8.808 4.258 3.633 129 H ASP 19 H ASP 19 -7.692 4.516 -0.635 130 HA ASP 19 HA ASP 19 -7.043 7.114 -1.476 131 1HB ASP 19 2HB ASP 19 -4.719 5.929 -1.127 132 2HB ASP 19 1HB ASP 19 -5.121 5.114 -2.636 133 H GLY 20 H GLY 20 -7.402 3.714 -2.183 134 1HA GLY 20 2HA GLY 20 -9.510 3.283 -3.477 135 2HA GLY 20 1HA GLY 20 -8.828 4.388 -4.662 136 H ILE 21 H ILE 21 -6.744 2.131 -2.925 137 HA ILE 21 HA ILE 21 -6.860 0.309 -5.198 138 HB ILE 21 HB ILE 21 -4.792 2.301 -4.879 139 1HG1 ILE 21 2HG1 ILE 21 -4.434 0.781 -7.210 140 2HG1 ILE 21 1HG1 ILE 21 -6.165 0.780 -6.893 141 1HG2 ILE 21 1HG2 ILE 21 -3.775 -0.490 -5.383 142 2HG2 ILE 21 2HG2 ILE 21 -3.600 0.346 -3.840 143 3HG2 ILE 21 3HG2 ILE 21 -2.839 1.000 -5.289 144 1HD1 ILE 21 1HD1 ILE 21 -4.642 2.775 -8.112 145 2HD1 ILE 21 2HD1 ILE 21 -5.114 3.411 -6.535 146 3HD1 ILE 21 3HD1 ILE 21 -6.346 2.835 -7.659 147 H THR 22 H THR 22 -5.305 -1.481 -5.027 148 HA THR 22 HA THR 22 -4.978 -2.388 -2.237 149 HB THR 22 HB THR 22 -5.785 -3.951 -4.696 150 HG1 THR 22 1HG THR 22 -7.685 -3.793 -3.859 151 1HG2 THR 22 1HG2 THR 22 -5.934 -5.899 -3.121 152 2HG2 THR 22 2HG2 THR 22 -4.942 -4.967 -2.001 153 3HG2 THR 22 3HG2 THR 22 -4.305 -5.412 -3.585 154 H TYR 23 H TYR 23 -2.846 -1.960 -1.954 155 HA TYR 23 HA TYR 23 -0.914 -2.457 -4.020 156 1HB TYR 23 2HB TYR 23 -0.398 -1.675 -1.157 157 2HB TYR 23 1HB TYR 23 0.637 -1.416 -2.553 158 HD1 TYR 23 1HD TYR 23 -2.436 -0.350 -0.863 159 HD2 TYR 23 2HD TYR 23 0.167 0.362 -4.150 160 HE1 TYR 23 1HE TYR 23 -3.591 1.773 -1.305 161 HE2 TYR 23 2HE TYR 23 -0.971 2.496 -4.591 162 HH TYR 23 HH TYR 23 -3.654 3.611 -2.549 163 H GLY 24 H GLY 24 0.508 -4.013 -4.203 164 1HA GLY 24 2HA GLY 24 0.114 -6.563 -3.328 165 2HA GLY 24 1HA GLY 24 1.698 -5.945 -3.778 166 H ASN 25 H ASN 25 1.559 -3.950 -1.607 167 HA ASN 25 HA ASN 25 1.359 -5.284 0.864 168 1HB ASN 25 2HB ASN 25 4.085 -5.111 -0.386 169 2HB ASN 25 1HB ASN 25 3.897 -5.102 1.361 170 1HD2 ASN 25 1HD2 ASN 25 5.091 -7.044 -0.560 171 2HD2 ASN 25 2HD2 ASN 25 4.337 -8.552 -0.182 172 H ALA 26 H ALA 26 1.636 -3.926 2.622 173 HA ALA 26 HA ALA 26 1.117 -1.236 2.282 174 1HB ALA 26 1HB ALA 26 2.488 -2.561 4.625 175 2HB ALA 26 2HB ALA 26 0.747 -2.379 4.401 176 3HB ALA 26 3HB ALA 26 1.760 -0.954 4.639 177 H CYS 27 H CYS 27 4.120 -2.971 2.244 178 HA CYS 27 HA CYS 27 5.832 -0.697 2.517 179 1HB CYS 27 2HB CYS 27 6.313 -3.480 1.443 180 2HB CYS 27 1HB CYS 27 7.573 -2.275 1.662 181 H MET 28 H MET 28 4.578 -2.629 -0.156 182 HA MET 28 HA MET 28 5.928 -1.273 -2.216 183 1HB MET 28 2HB MET 28 3.313 -2.793 -2.179 184 2HB MET 28 1HB MET 28 4.093 -2.220 -3.650 185 1HG MET 28 2HG MET 28 6.108 -3.580 -2.338 186 2HG MET 28 1HG MET 28 4.676 -4.553 -2.021 187 1HE MET 28 1HE MET 28 7.343 -3.685 -5.026 188 2HE MET 28 2HE MET 28 6.209 -2.382 -4.669 189 3HE MET 28 3HE MET 28 6.074 -3.280 -6.182 190 H LEU 29 H LEU 29 3.372 -0.478 -0.129 191 HA LEU 29 HA LEU 29 2.074 1.484 -1.706 192 1HB LEU 29 2HB LEU 29 1.816 0.349 0.899 193 2HB LEU 29 1HB LEU 29 1.857 2.099 1.054 194 HG LEU 29 HG LEU 29 -0.087 0.413 -0.469 195 1HD1 LEU 29 1HD1 LEU 29 -1.008 0.671 1.584 196 2HD1 LEU 29 2HD1 LEU 29 -1.554 2.183 0.859 197 3HD1 LEU 29 3HD1 LEU 29 -0.136 2.168 1.909 198 1HD2 LEU 29 1HD2 LEU 29 0.629 3.295 -0.819 199 2HD2 LEU 29 2HD2 LEU 29 -1.009 2.735 -1.135 200 3HD2 LEU 29 3HD2 LEU 29 0.343 2.068 -2.044 201 H LEU 30 H LEU 30 4.564 1.566 0.818 202 HA LEU 30 HA LEU 30 4.952 4.281 1.020 203 1HB LEU 30 2HB LEU 30 6.866 1.969 1.139 204 2HB LEU 30 1HB LEU 30 7.455 3.613 1.282 205 HG LEU 30 HG LEU 30 5.214 2.993 3.058 206 1HD1 LEU 30 1HD1 LEU 30 6.154 1.414 4.404 207 2HD1 LEU 30 2HD1 LEU 30 7.801 1.837 3.938 208 3HD1 LEU 30 3HD1 LEU 30 6.793 0.883 2.849 209 1HD2 LEU 30 1HD2 LEU 30 6.968 3.990 4.676 210 2HD2 LEU 30 2HD2 LEU 30 6.237 5.033 3.454 211 3HD2 LEU 30 3HD2 LEU 30 7.858 4.381 3.204 212 H GLY 31 H GLY 31 5.957 2.038 -1.474 213 1HA GLY 31 2HA GLY 31 7.539 3.939 -2.933 214 2HA GLY 31 1HA GLY 31 6.930 2.405 -3.548 215 H ALA 32 H ALA 32 4.194 3.010 -2.832 216 HA ALA 32 HA ALA 32 3.381 4.327 -5.221 217 1HB ALA 32 1HB ALA 32 2.114 2.853 -3.038 218 2HB ALA 32 2HB ALA 32 1.749 2.864 -4.763 219 3HB ALA 32 3HB ALA 32 1.116 4.138 -3.719 220 H SER 33 H SER 33 2.884 5.114 -1.772 221 HA SER 33 HA SER 33 1.713 7.603 -2.109 222 1HB SER 33 2HB SER 33 1.674 7.292 0.124 223 2HB SER 33 1HB SER 33 3.034 6.171 0.058 224 HG SER 33 HG SER 33 3.131 8.470 1.120 225 H CYS 34 H CYS 34 5.103 6.685 -2.044 226 HA CYS 34 HA CYS 34 6.275 9.217 -2.103 227 1HB CYS 34 2HB CYS 34 7.161 6.600 -2.185 228 2HB CYS 34 1HB CYS 34 7.645 7.230 -3.755 229 H ARG 35 H ARG 35 5.044 7.186 -4.709 230 HA ARG 35 HA ARG 35 5.945 8.903 -6.806 231 1HB ARG 35 2HB ARG 35 3.968 6.627 -6.754 232 2HB ARG 35 1HB ARG 35 4.405 7.490 -8.221 233 1HG ARG 35 2HG ARG 35 6.438 6.516 -8.357 234 2HG ARG 35 1HG ARG 35 6.639 6.437 -6.605 235 1HD ARG 35 2HD ARG 35 4.633 4.697 -6.873 236 2HD ARG 35 1HD ARG 35 5.365 4.515 -8.467 237 HE ARG 35 HE ARG 35 7.373 4.379 -6.507 238 1HH1 ARG 35 1HH1 ARG 35 4.667 2.556 -7.716 239 2HH1 ARG 35 2HH1 ARG 35 5.337 1.021 -7.276 240 1HH2 ARG 35 1HH2 ARG 35 8.267 2.367 -5.921 241 2HH2 ARG 35 2HH2 ARG 35 7.384 0.913 -6.249 242 H SER 36 H SER 36 3.144 8.887 -4.768 243 HA SER 36 HA SER 36 1.581 10.488 -6.602 244 1HB SER 36 2HB SER 36 0.437 8.847 -5.208 245 2HB SER 36 1HB SER 36 1.038 9.631 -3.749 246 HG SER 36 HG SER 36 -0.269 11.339 -5.444 247 H ASP 37 H ASP 37 1.470 11.349 -3.253 248 HA ASP 37 HA ASP 37 3.318 13.423 -3.149 249 1HB ASP 37 2HB ASP 37 1.324 15.232 -3.276 250 2HB ASP 37 1HB ASP 37 2.350 14.830 -4.650 251 H THR 38 H THR 38 0.206 12.152 -2.209 252 HA THR 38 HA THR 38 0.414 13.413 0.422 253 HB THR 38 HB THR 38 -1.834 13.380 0.503 254 HG1 THR 38 1HG THR 38 -1.980 11.157 0.809 255 1HG2 THR 38 1HG2 THR 38 -2.866 13.819 -1.463 256 2HG2 THR 38 2HG2 THR 38 -2.099 12.468 -2.297 257 3HG2 THR 38 3HG2 THR 38 -1.187 13.944 -1.986 258 HA PRO 39 HA PRO 39 1.516 9.623 2.380 259 1HB PRO 39 2HB PRO 39 0.491 9.936 4.839 260 2HB PRO 39 1HB PRO 39 1.796 10.971 4.242 261 1HG PRO 39 2HG PRO 39 -1.138 11.533 4.413 262 2HG PRO 39 1HG PRO 39 0.227 12.589 4.813 263 1HD PRO 39 2HD PRO 39 -1.162 12.710 2.450 264 2HD PRO 39 1HD PRO 39 0.524 13.230 2.635 265 H ILE 40 H ILE 40 0.168 8.297 0.974 266 HA ILE 40 HA ILE 40 -2.425 7.608 1.116 267 HB ILE 40 HB ILE 40 -0.110 6.415 0.101 268 1HG1 ILE 40 2HG1 ILE 40 -2.469 4.864 -0.494 269 2HG1 ILE 40 1HG1 ILE 40 -2.843 6.585 -0.482 270 1HG2 ILE 40 1HG2 ILE 40 -1.607 4.442 1.812 271 2HG2 ILE 40 2HG2 ILE 40 0.096 4.887 1.926 272 3HG2 ILE 40 3HG2 ILE 40 -0.491 3.998 0.524 273 1HD1 ILE 40 1HD1 ILE 40 -0.541 5.424 -2.016 274 2HD1 ILE 40 2HD1 ILE 40 -1.244 7.034 -2.158 275 3HD1 ILE 40 3HD1 ILE 40 -2.156 5.622 -2.694 276 H GLU 41 H GLU 41 -3.709 6.057 2.280 277 HA GLU 41 HA GLU 41 -2.635 5.458 4.965 278 1HB GLU 41 2HB GLU 41 -5.397 6.321 4.132 279 2HB GLU 41 1HB GLU 41 -5.094 5.537 5.675 280 1HG GLU 41 2HG GLU 41 -3.274 7.738 5.211 281 2HG GLU 41 1HG GLU 41 -4.961 8.245 5.130 282 H LEU 42 H LEU 42 -4.263 3.697 5.998 283 HA LEU 42 HA LEU 42 -4.615 1.586 3.977 284 1HB LEU 42 2HB LEU 42 -2.801 1.585 6.157 285 2HB LEU 42 1HB LEU 42 -4.064 0.425 6.529 286 HG LEU 42 HG LEU 42 -2.117 -0.594 5.382 287 1HD1 LEU 42 1HD1 LEU 42 -3.811 -2.003 4.972 288 2HD1 LEU 42 2HD1 LEU 42 -3.691 -1.379 3.327 289 3HD1 LEU 42 3HD1 LEU 42 -4.891 -0.716 4.435 290 1HD2 LEU 42 1HD2 LEU 42 -1.194 0.796 3.855 291 2HD2 LEU 42 2HD2 LEU 42 -2.738 1.537 3.434 292 3HD2 LEU 42 3HD2 LEU 42 -2.303 -0.037 2.767 293 H VAL 43 H VAL 43 -6.443 0.413 4.086 294 HA VAL 43 HA VAL 43 -8.320 1.089 6.250 295 HB VAL 43 HB VAL 43 -9.412 0.021 3.721 296 1HG1 VAL 43 1HG1 VAL 43 -10.985 0.605 5.366 297 2HG1 VAL 43 2HG1 VAL 43 -11.036 1.925 4.196 298 3HG1 VAL 43 3HG1 VAL 43 -10.171 2.130 5.719 299 1HG2 VAL 43 1HG2 VAL 43 -7.819 2.508 3.842 300 2HG2 VAL 43 2HG2 VAL 43 -9.363 2.594 2.995 301 3HG2 VAL 43 3HG2 VAL 43 -8.140 1.430 2.484 302 H HIS 44 H HIS 44 -7.322 -1.480 4.020 303 HA HIS 44 HA HIS 44 -7.937 -3.453 6.084 304 1HB HIS 44 2HB HIS 44 -8.763 -4.420 3.466 305 2HB HIS 44 1HB HIS 44 -9.629 -4.459 5.000 306 HD1 HIS 44 1HD HIS 44 -11.028 -2.276 5.591 307 HD2 HIS 44 2HD HIS 44 -9.603 -2.500 1.698 308 HE1 HIS 44 1HE HIS 44 -12.292 -0.525 4.310 309 HE2 HIS 44 2HE HIS 44 -11.508 -0.765 1.930 310 H LYS 45 H LYS 45 -6.307 -4.828 6.291 311 HA LYS 45 HA LYS 45 -4.104 -4.782 4.467 312 1HB LYS 45 2HB LYS 45 -4.297 -6.920 6.518 313 2HB LYS 45 1HB LYS 45 -2.934 -5.895 6.087 314 1HG LYS 45 2HG LYS 45 -3.331 -4.758 7.947 315 2HG LYS 45 1HG LYS 45 -4.795 -4.146 7.173 316 1HD LYS 45 2HD LYS 45 -6.035 -5.211 8.677 317 2HD LYS 45 1HD LYS 45 -5.346 -6.752 8.157 318 1HE LYS 45 2HE LYS 45 -4.944 -6.562 10.492 319 2HE LYS 45 1HE LYS 45 -3.404 -6.283 9.677 320 1HZ LYS 45 1HZ LYS 45 -4.151 -4.713 11.569 321 2HZ LYS 45 2HZ LYS 45 -5.120 -3.998 10.382 322 3HZ LYS 45 3HZ LYS 45 -3.441 -4.053 10.181 323 H GLY 46 H GLY 46 -5.903 -5.480 2.771 324 1HA GLY 46 2HA GLY 46 -5.147 -8.037 1.841 325 2HA GLY 46 1HA GLY 46 -6.740 -8.133 2.579 326 H ARG 47 H ARG 47 -7.663 -8.659 0.551 327 HA ARG 47 HA ARG 47 -7.508 -6.686 -1.577 328 1HB ARG 47 2HB ARG 47 -9.376 -9.023 -1.642 329 2HB ARG 47 1HB ARG 47 -8.494 -8.265 -2.961 330 1HG ARG 47 2HG ARG 47 -6.437 -9.269 -2.236 331 2HG ARG 47 1HG ARG 47 -7.220 -9.915 -0.790 332 1HD ARG 47 2HD ARG 47 -7.751 -10.677 -3.657 333 2HD ARG 47 1HD ARG 47 -7.022 -11.680 -2.402 334 HE ARG 47 HE ARG 47 -9.553 -10.902 -1.521 335 1HH1 ARG 47 1HH1 ARG 47 -8.120 -12.849 -4.025 336 2HH1 ARG 47 2HH1 ARG 47 -9.470 -13.929 -4.139 337 1HH2 ARG 47 1HH2 ARG 47 -11.338 -12.313 -1.662 338 2HH2 ARG 47 2HH2 ARG 47 -11.301 -13.624 -2.794 339 H CYS 48 H CYS 48 -8.496 -5.312 0.383 340 HA CYS 48 HA CYS 48 -10.274 -4.173 1.255 341 1HB CYS 48 2HB CYS 48 -10.578 -4.348 -1.653 342 2HB CYS 48 1HB CYS 48 -12.070 -3.957 -0.805 Start of MODEL 6 1 1H LYS 1 1HT LYS 1 6.653 9.590 9.727 2 2H LYS 1 2HT LYS 1 5.170 10.283 10.241 3 3H LYS 1 3HT LYS 1 6.075 11.021 8.983 4 HA LYS 1 HA LYS 1 4.510 8.551 8.951 5 1HB LYS 1 2HB LYS 1 4.662 10.669 6.837 6 2HB LYS 1 1HB LYS 1 3.312 9.628 7.274 7 1HG LYS 1 2HG LYS 1 2.909 10.904 9.273 8 2HG LYS 1 1HG LYS 1 4.347 11.884 8.977 9 1HD LYS 1 2HD LYS 1 3.284 12.587 6.804 10 2HD LYS 1 1HD LYS 1 1.807 11.798 7.361 11 1HE LYS 1 2HE LYS 1 1.390 13.382 8.941 12 2HE LYS 1 1HE LYS 1 3.100 13.720 9.210 13 1HZ LYS 1 1HZ LYS 1 1.391 15.291 7.823 14 2HZ LYS 1 2HZ LYS 1 2.188 14.456 6.586 15 3HZ LYS 1 3HZ LYS 1 3.079 15.351 7.711 16 HA PRO 2 HA PRO 2 7.409 6.385 6.455 17 1HB PRO 2 2HB PRO 2 5.714 5.298 4.566 18 2HB PRO 2 1HB PRO 2 5.976 4.635 6.182 19 1HG PRO 2 2HG PRO 2 3.756 6.365 5.177 20 2HG PRO 2 1HG PRO 2 3.690 4.988 6.293 21 1HD PRO 2 2HD PRO 2 3.559 7.521 7.174 22 2HD PRO 2 1HD PRO 2 4.393 6.255 8.099 23 H ASP 3 H ASP 3 7.434 5.853 3.805 24 HA ASP 3 HA ASP 3 6.844 8.040 2.111 25 1HB ASP 3 2HB ASP 3 8.965 9.053 1.809 26 2HB ASP 3 1HB ASP 3 8.703 8.997 3.549 27 H CYS 4 H CYS 4 9.076 7.792 0.403 28 HA CYS 4 HA CYS 4 8.361 5.902 -1.375 29 1HB CYS 4 2HB CYS 4 11.274 6.463 -0.855 30 2HB CYS 4 1HB CYS 4 10.494 6.097 -2.392 31 HA PRO 5 HA PRO 5 9.598 1.959 0.162 32 1HB PRO 5 2HB PRO 5 9.978 0.561 -2.075 33 2HB PRO 5 1HB PRO 5 8.404 1.256 -1.684 34 1HG PRO 5 2HG PRO 5 10.424 2.145 -3.668 35 2HG PRO 5 1HG PRO 5 8.661 2.287 -3.720 36 1HD PRO 5 2HD PRO 5 10.528 4.286 -2.959 37 2HD PRO 5 1HD PRO 5 8.763 4.372 -2.840 38 H LEU 6 H LEU 6 11.190 0.085 -0.188 39 HA LEU 6 HA LEU 6 13.809 0.684 -1.137 40 1HB LEU 6 2HB LEU 6 14.986 0.672 0.974 41 2HB LEU 6 1HB LEU 6 13.818 1.981 0.959 42 HG LEU 6 HG LEU 6 13.115 -0.647 2.218 43 1HD1 LEU 6 1HD1 LEU 6 14.973 1.430 3.250 44 2HD1 LEU 6 2HD1 LEU 6 14.987 -0.318 3.483 45 3HD1 LEU 6 3HD1 LEU 6 13.841 0.681 4.375 46 1HD2 LEU 6 1HD2 LEU 6 11.785 1.779 1.815 47 2HD2 LEU 6 2HD2 LEU 6 12.209 1.749 3.528 48 3HD2 LEU 6 3HD2 LEU 6 11.270 0.430 2.828 49 H ILE 7 H ILE 7 11.997 -1.326 -1.669 50 HA ILE 7 HA ILE 7 11.815 -3.583 -1.890 51 HB ILE 7 HB ILE 7 14.683 -3.502 -0.957 52 1HG1 ILE 7 2HG1 ILE 7 13.683 -3.899 -3.770 53 2HG1 ILE 7 1HG1 ILE 7 13.954 -2.288 -3.110 54 1HG2 ILE 7 1HG2 ILE 7 13.438 -5.717 -0.724 55 2HG2 ILE 7 2HG2 ILE 7 14.942 -5.730 -1.644 56 3HG2 ILE 7 3HG2 ILE 7 13.393 -5.741 -2.487 57 1HD1 ILE 7 1HD1 ILE 7 15.819 -3.363 -4.480 58 2HD1 ILE 7 2HD1 ILE 7 16.101 -4.370 -3.060 59 3HD1 ILE 7 3HD1 ILE 7 16.249 -2.616 -2.942 60 H CYS 8 H CYS 8 10.262 -3.773 -0.218 61 HA CYS 8 HA CYS 8 11.154 -4.382 2.459 62 1HB CYS 8 2HB CYS 8 8.802 -3.355 1.353 63 2HB CYS 8 1HB CYS 8 8.374 -4.887 2.101 64 H THR 9 H THR 9 8.839 -6.112 0.391 65 HA THR 9 HA THR 9 10.300 -8.560 0.542 66 HB THR 9 HB THR 9 9.410 -8.473 2.840 67 HG1 THR 9 1HG THR 9 8.445 -10.529 2.780 68 1HG2 THR 9 1HG2 THR 9 7.407 -7.566 3.157 69 2HG2 THR 9 2HG2 THR 9 6.762 -9.126 2.647 70 3HG2 THR 9 3HG2 THR 9 6.928 -7.816 1.478 71 H MET 10 H MET 10 9.367 -10.249 -0.690 72 HA MET 10 HA MET 10 7.375 -9.283 -2.603 73 1HB MET 10 2HB MET 10 9.753 -10.733 -2.906 74 2HB MET 10 1HB MET 10 8.466 -11.891 -3.220 75 1HG MET 10 2HG MET 10 8.591 -11.089 -5.305 76 2HG MET 10 1HG MET 10 7.586 -9.793 -4.660 77 1HE MET 10 1HE MET 10 11.986 -9.564 -5.891 78 2HE MET 10 2HE MET 10 10.781 -10.734 -6.433 79 3HE MET 10 3HE MET 10 11.423 -10.825 -4.793 80 H GLN 11 H GLN 11 6.810 -10.288 0.149 81 HA GLN 11 HA GLN 11 5.400 -12.779 -0.254 82 1HB GLN 11 2HB GLN 11 6.423 -11.379 1.977 83 2HB GLN 11 1HB GLN 11 4.678 -11.424 2.186 84 1HG GLN 11 2HG GLN 11 5.301 -13.996 1.415 85 2HG GLN 11 1HG GLN 11 6.643 -13.537 2.460 86 1HE2 GLN 11 1HE2 GLN 11 5.728 -12.176 4.436 87 2HE2 GLN 11 2HE2 GLN 11 4.461 -12.979 5.295 88 H TYR 12 H TYR 12 4.296 -11.559 -2.073 89 HA TYR 12 HA TYR 12 2.599 -9.660 -2.320 90 1HB TYR 12 2HB TYR 12 2.533 -12.332 -3.251 91 2HB TYR 12 1HB TYR 12 0.888 -11.890 -2.800 92 HD1 TYR 12 1HD TYR 12 -0.410 -11.046 -4.495 93 HD2 TYR 12 2HD TYR 12 3.777 -10.287 -4.565 94 HE1 TYR 12 1HE TYR 12 -0.673 -9.815 -6.606 95 HE2 TYR 12 2HE TYR 12 3.522 -9.052 -6.676 96 HH TYR 12 HH TYR 12 0.684 -7.915 -7.810 97 H ASP 13 H ASP 13 1.834 -8.622 -0.568 98 HA ASP 13 HA ASP 13 -0.384 -9.922 0.867 99 1HB ASP 13 2HB ASP 13 1.978 -9.056 2.031 100 2HB ASP 13 1HB ASP 13 0.885 -7.702 2.294 101 HA PRO 14 HA PRO 14 -1.584 -6.199 -1.788 102 1HB PRO 14 2HB PRO 14 -4.056 -7.448 -2.278 103 2HB PRO 14 1HB PRO 14 -2.682 -7.377 -3.385 104 1HG PRO 14 2HG PRO 14 -3.503 -9.552 -1.516 105 2HG PRO 14 1HG PRO 14 -2.796 -9.670 -3.139 106 1HD PRO 14 2HD PRO 14 -1.312 -10.132 -0.973 107 2HD PRO 14 1HD PRO 14 -0.636 -9.243 -2.358 108 H VAL 15 H VAL 15 -1.892 -4.761 -0.144 109 HA VAL 15 HA VAL 15 -4.231 -5.129 1.595 110 HB VAL 15 HB VAL 15 -3.150 -3.475 3.057 111 1HG1 VAL 15 1HG1 VAL 15 -2.168 -5.177 4.094 112 2HG1 VAL 15 2HG1 VAL 15 -0.874 -5.206 2.897 113 3HG1 VAL 15 3HG1 VAL 15 -2.353 -6.125 2.620 114 1HG2 VAL 15 1HG2 VAL 15 -1.230 -2.359 2.579 115 2HG2 VAL 15 2HG2 VAL 15 -1.830 -2.580 0.936 116 3HG2 VAL 15 3HG2 VAL 15 -0.595 -3.663 1.577 117 H CYS 16 H CYS 16 -5.789 -3.660 1.682 118 HA CYS 16 HA CYS 16 -5.991 -1.806 -0.496 119 1HB CYS 16 2HB CYS 16 -7.758 -3.187 1.203 120 2HB CYS 16 1HB CYS 16 -8.022 -1.478 1.459 121 H GLY 17 H GLY 17 -5.145 0.156 -0.444 122 1HA GLY 17 2HA GLY 17 -4.618 1.368 2.168 123 2HA GLY 17 1HA GLY 17 -3.833 1.806 0.663 124 H SER 18 H SER 18 -5.510 3.138 2.859 125 HA SER 18 HA SER 18 -7.875 4.146 1.879 126 1HB SER 18 2HB SER 18 -6.306 6.175 3.275 127 2HB SER 18 1HB SER 18 -7.820 5.405 3.748 128 HG SER 18 HG SER 18 -6.274 4.813 5.230 129 H ASP 19 H ASP 19 -7.814 4.503 -0.213 130 HA ASP 19 HA ASP 19 -7.262 7.027 -1.225 131 1HB ASP 19 2HB ASP 19 -4.956 6.761 -1.333 132 2HB ASP 19 1HB ASP 19 -5.065 5.017 -1.540 133 H GLY 20 H GLY 20 -7.509 3.593 -1.736 134 1HA GLY 20 2HA GLY 20 -9.594 2.880 -2.851 135 2HA GLY 20 1HA GLY 20 -9.219 4.077 -4.083 136 H ILE 21 H ILE 21 -6.805 1.973 -2.555 137 HA ILE 21 HA ILE 21 -6.787 0.332 -4.984 138 HB ILE 21 HB ILE 21 -4.504 2.059 -4.092 139 1HG1 ILE 21 2HG1 ILE 21 -6.207 1.802 -6.546 140 2HG1 ILE 21 1HG1 ILE 21 -5.802 3.245 -5.622 141 1HG2 ILE 21 1HG2 ILE 21 -4.428 -0.310 -5.953 142 2HG2 ILE 21 2HG2 ILE 21 -3.539 -0.110 -4.443 143 3HG2 ILE 21 3HG2 ILE 21 -3.151 0.901 -5.836 144 1HD1 ILE 21 1HD1 ILE 21 -3.511 3.126 -6.473 145 2HD1 ILE 21 2HD1 ILE 21 -4.700 3.267 -7.767 146 3HD1 ILE 21 3HD1 ILE 21 -3.950 1.708 -7.423 147 H THR 22 H THR 22 -5.449 -1.524 -4.911 148 HA THR 22 HA THR 22 -4.973 -2.521 -2.180 149 HB THR 22 HB THR 22 -5.601 -4.030 -4.729 150 HG1 THR 22 1HG THR 22 -7.288 -2.886 -3.371 151 1HG2 THR 22 1HG2 THR 22 -5.590 -6.049 -3.501 152 2HG2 THR 22 2HG2 THR 22 -5.328 -5.199 -1.977 153 3HG2 THR 22 3HG2 THR 22 -4.049 -5.250 -3.190 154 H TYR 23 H TYR 23 -2.871 -1.982 -1.863 155 HA TYR 23 HA TYR 23 -0.911 -2.283 -3.933 156 1HB TYR 23 2HB TYR 23 -0.488 -1.600 -1.027 157 2HB TYR 23 1HB TYR 23 0.594 -1.272 -2.375 158 HD1 TYR 23 1HD TYR 23 -2.523 -0.300 -0.728 159 HD2 TYR 23 2HD TYR 23 0.083 0.492 -3.996 160 HE1 TYR 23 1HE TYR 23 -3.724 1.797 -1.166 161 HE2 TYR 23 2HE TYR 23 -1.103 2.600 -4.432 162 HH TYR 23 HH TYR 23 -2.584 4.100 -3.564 163 H GLY 24 H GLY 24 0.546 -3.765 -4.212 164 1HA GLY 24 2HA GLY 24 0.294 -6.370 -3.491 165 2HA GLY 24 1HA GLY 24 1.848 -5.646 -3.885 166 H ASN 25 H ASN 25 1.603 -3.804 -1.596 167 HA ASN 25 HA ASN 25 1.458 -5.329 0.772 168 1HB ASN 25 2HB ASN 25 4.173 -4.871 -0.428 169 2HB ASN 25 1HB ASN 25 3.971 -5.019 1.312 170 1HD2 ASN 25 1HD2 ASN 25 5.283 -6.710 -0.791 171 2HD2 ASN 25 2HD2 ASN 25 4.645 -8.293 -0.529 172 H ALA 26 H ALA 26 1.607 -4.089 2.624 173 HA ALA 26 HA ALA 26 0.953 -1.398 2.448 174 1HB ALA 26 1HB ALA 26 2.182 -2.938 4.731 175 2HB ALA 26 2HB ALA 26 0.470 -2.615 4.455 176 3HB ALA 26 3HB ALA 26 1.561 -1.294 4.874 177 H CYS 27 H CYS 27 4.001 -3.004 2.443 178 HA CYS 27 HA CYS 27 5.631 -0.730 2.985 179 1HB CYS 27 2HB CYS 27 6.122 -3.513 2.015 180 2HB CYS 27 1HB CYS 27 7.360 -2.299 1.751 181 H MET 28 H MET 28 4.467 -2.415 0.133 182 HA MET 28 HA MET 28 5.930 -0.872 -1.738 183 1HB MET 28 2HB MET 28 3.373 -2.464 -2.022 184 2HB MET 28 1HB MET 28 4.317 -1.833 -3.368 185 1HG MET 28 2HG MET 28 5.966 -3.366 -1.555 186 2HG MET 28 1HG MET 28 4.594 -4.309 -2.135 187 1HE MET 28 1HE MET 28 7.731 -5.409 -4.304 188 2HE MET 28 2HE MET 28 6.411 -6.021 -3.307 189 3HE MET 28 3HE MET 28 7.642 -4.975 -2.598 190 H LEU 29 H LEU 29 3.277 -0.252 0.258 191 HA LEU 29 HA LEU 29 1.965 1.668 -1.353 192 1HB LEU 29 2HB LEU 29 1.547 0.403 1.137 193 2HB LEU 29 1HB LEU 29 1.544 2.136 1.424 194 HG LEU 29 HG LEU 29 -0.276 0.514 -0.276 195 1HD1 LEU 29 1HD1 LEU 29 -1.377 2.737 1.184 196 2HD1 LEU 29 2HD1 LEU 29 -0.445 1.673 2.236 197 3HD1 LEU 29 3HD1 LEU 29 -1.775 1.022 1.278 198 1HD2 LEU 29 1HD2 LEU 29 0.232 2.146 -1.846 199 2HD2 LEU 29 2HD2 LEU 29 0.493 3.379 -0.622 200 3HD2 LEU 29 3HD2 LEU 29 -1.144 2.853 -1.004 201 H LEU 30 H LEU 30 3.871 2.052 1.648 202 HA LEU 30 HA LEU 30 4.035 4.809 1.547 203 1HB LEU 30 2HB LEU 30 6.117 4.654 2.830 204 2HB LEU 30 1HB LEU 30 4.890 3.569 3.452 205 HG LEU 30 HG LEU 30 6.573 2.221 1.527 206 1HD1 LEU 30 1HD1 LEU 30 7.921 4.090 3.188 207 2HD1 LEU 30 2HD1 LEU 30 8.609 2.895 2.088 208 3HD1 LEU 30 3HD1 LEU 30 8.290 2.466 3.768 209 1HD2 LEU 30 1HD2 LEU 30 5.962 1.825 4.450 210 2HD2 LEU 30 2HD2 LEU 30 6.828 0.670 3.437 211 3HD2 LEU 30 3HD2 LEU 30 5.146 1.067 3.082 212 H GLY 31 H GLY 31 5.716 2.393 -0.317 213 1HA GLY 31 2HA GLY 31 7.595 4.213 -1.489 214 2HA GLY 31 1HA GLY 31 7.217 2.595 -2.065 215 H ALA 32 H ALA 32 4.375 3.112 -2.175 216 HA ALA 32 HA ALA 32 4.227 4.175 -4.822 217 1HB ALA 32 1HB ALA 32 1.737 3.802 -4.449 218 2HB ALA 32 2HB ALA 32 2.191 3.125 -2.883 219 3HB ALA 32 3HB ALA 32 2.780 2.382 -4.370 220 H SER 33 H SER 33 2.717 5.133 -1.730 221 HA SER 33 HA SER 33 1.512 7.468 -2.494 222 1HB SER 33 2HB SER 33 2.716 8.058 -0.007 223 2HB SER 33 1HB SER 33 1.085 7.450 -0.289 224 HG SER 33 HG SER 33 2.379 6.125 1.123 225 H CYS 34 H CYS 34 4.898 6.817 -1.978 226 HA CYS 34 HA CYS 34 5.787 9.521 -2.018 227 1HB CYS 34 2HB CYS 34 7.390 8.115 -1.123 228 2HB CYS 34 1HB CYS 34 7.094 6.854 -2.314 229 H ARG 35 H ARG 35 5.633 7.021 -4.531 230 HA ARG 35 HA ARG 35 6.747 8.525 -6.610 231 1HB ARG 35 2HB ARG 35 4.683 6.323 -6.788 232 2HB ARG 35 1HB ARG 35 5.673 6.906 -8.119 233 1HG ARG 35 2HG ARG 35 6.735 5.624 -5.612 234 2HG ARG 35 1HG ARG 35 6.503 4.803 -7.156 235 1HD ARG 35 2HD ARG 35 8.083 7.295 -7.228 236 2HD ARG 35 1HD ARG 35 8.824 5.933 -6.391 237 HE ARG 35 HE ARG 35 8.941 4.771 -8.404 238 1HH1 ARG 35 1HH1 ARG 35 7.336 7.842 -8.825 239 2HH1 ARG 35 2HH1 ARG 35 7.460 7.811 -10.551 240 1HH2 ARG 35 1HH2 ARG 35 9.112 4.734 -10.673 241 2HH2 ARG 35 2HH2 ARG 35 8.469 6.046 -11.601 242 H SER 36 H SER 36 3.566 8.567 -5.229 243 HA SER 36 HA SER 36 2.435 10.026 -7.463 244 1HB SER 36 2HB SER 36 1.087 8.345 -6.277 245 2HB SER 36 1HB SER 36 1.217 9.284 -4.793 246 HG SER 36 HG SER 36 0.280 10.642 -7.023 247 H ASP 37 H ASP 37 1.242 11.098 -4.449 248 HA ASP 37 HA ASP 37 2.979 13.183 -3.819 249 1HB ASP 37 2HB ASP 37 1.697 15.102 -4.770 250 2HB ASP 37 1HB ASP 37 2.487 14.111 -5.992 251 H THR 38 H THR 38 1.213 11.257 -2.594 252 HA THR 38 HA THR 38 -0.047 12.997 -0.678 253 HB THR 38 HB THR 38 -2.025 11.026 -1.436 254 HG1 THR 38 1HG THR 38 -2.552 12.319 -3.409 255 1HG2 THR 38 1HG2 THR 38 -2.198 14.027 -1.521 256 2HG2 THR 38 2HG2 THR 38 -2.447 13.052 -0.073 257 3HG2 THR 38 3HG2 THR 38 -3.533 12.876 -1.451 258 HA PRO 39 HA PRO 39 1.512 9.559 1.701 259 1HB PRO 39 2HB PRO 39 0.220 10.872 3.983 260 2HB PRO 39 1HB PRO 39 1.933 10.559 3.693 261 1HG PRO 39 2HG PRO 39 0.886 13.043 3.593 262 2HG PRO 39 1HG PRO 39 2.243 12.540 2.568 263 1HD PRO 39 2HD PRO 39 -0.655 12.827 1.873 264 2HD PRO 39 1HD PRO 39 0.786 13.253 0.923 265 H ILE 40 H ILE 40 -0.331 8.383 0.487 266 HA ILE 40 HA ILE 40 -2.877 8.017 1.431 267 HB ILE 40 HB ILE 40 -2.756 5.737 0.472 268 1HG1 ILE 40 2HG1 ILE 40 0.103 6.244 0.795 269 2HG1 ILE 40 1HG1 ILE 40 -0.752 4.717 0.623 270 1HG2 ILE 40 1HG2 ILE 40 -2.240 6.462 -1.838 271 2HG2 ILE 40 2HG2 ILE 40 -1.562 7.952 -1.183 272 3HG2 ILE 40 3HG2 ILE 40 -3.276 7.594 -0.970 273 1HD1 ILE 40 1HD1 ILE 40 -0.112 6.514 -1.698 274 2HD1 ILE 40 2HD1 ILE 40 -0.667 4.840 -1.740 275 3HD1 ILE 40 3HD1 ILE 40 0.948 5.219 -1.143 276 H GLU 41 H GLU 41 -3.602 5.763 2.412 277 HA GLU 41 HA GLU 41 -1.867 5.071 4.681 278 1HB GLU 41 2HB GLU 41 -4.750 5.940 4.887 279 2HB GLU 41 1HB GLU 41 -3.874 5.147 6.189 280 1HG GLU 41 2HG GLU 41 -2.799 7.016 6.763 281 2HG GLU 41 1HG GLU 41 -2.498 7.475 5.087 282 H LEU 42 H LEU 42 -3.232 3.286 6.034 283 HA LEU 42 HA LEU 42 -4.070 1.274 4.048 284 1HB LEU 42 2HB LEU 42 -2.017 1.152 6.000 285 2HB LEU 42 1HB LEU 42 -3.289 0.063 6.522 286 HG LEU 42 HG LEU 42 -1.590 -1.096 5.183 287 1HD1 LEU 42 1HD1 LEU 42 -4.399 -1.111 4.747 288 2HD1 LEU 42 2HD1 LEU 42 -3.248 -2.439 4.607 289 3HD1 LEU 42 3HD1 LEU 42 -3.588 -1.416 3.211 290 1HD2 LEU 42 1HD2 LEU 42 -1.957 -0.438 2.595 291 2HD2 LEU 42 2HD2 LEU 42 -0.654 0.199 3.598 292 3HD2 LEU 42 3HD2 LEU 42 -2.121 1.147 3.353 293 H VAL 43 H VAL 43 -5.915 0.104 4.432 294 HA VAL 43 HA VAL 43 -7.439 0.827 6.847 295 HB VAL 43 HB VAL 43 -8.888 0.109 4.345 296 1HG1 VAL 43 1HG1 VAL 43 -9.483 2.082 6.547 297 2HG1 VAL 43 2HG1 VAL 43 -10.064 0.418 6.492 298 3HG1 VAL 43 3HG1 VAL 43 -10.580 1.573 5.264 299 1HG2 VAL 43 1HG2 VAL 43 -7.297 2.574 4.753 300 2HG2 VAL 43 2HG2 VAL 43 -8.906 2.752 4.055 301 3HG2 VAL 43 3HG2 VAL 43 -7.711 1.724 3.265 302 H HIS 44 H HIS 44 -6.947 -1.612 4.331 303 HA HIS 44 HA HIS 44 -7.558 -3.690 6.299 304 1HB HIS 44 2HB HIS 44 -8.616 -4.350 3.656 305 2HB HIS 44 1HB HIS 44 -9.370 -4.509 5.240 306 HD1 HIS 44 1HD HIS 44 -10.475 -2.236 6.194 307 HD2 HIS 44 2HD HIS 44 -9.563 -2.290 2.145 308 HE1 HIS 44 1HE HIS 44 -11.754 -0.319 5.191 309 HE2 HIS 44 2HE HIS 44 -11.187 -0.367 2.738 310 H LYS 45 H LYS 45 -6.569 -5.692 5.899 311 HA LYS 45 HA LYS 45 -4.244 -5.512 4.143 312 1HB LYS 45 2HB LYS 45 -4.964 -7.105 6.549 313 2HB LYS 45 1HB LYS 45 -3.865 -7.849 5.396 314 1HG LYS 45 2HG LYS 45 -2.162 -6.493 5.946 315 2HG LYS 45 1HG LYS 45 -3.207 -5.084 6.138 316 1HD LYS 45 2HD LYS 45 -2.878 -5.332 8.336 317 2HD LYS 45 1HD LYS 45 -3.971 -6.712 8.222 318 1HE LYS 45 2HE LYS 45 -2.099 -7.582 9.302 319 2HE LYS 45 1HE LYS 45 -1.874 -8.066 7.622 320 1HZ LYS 45 1HZ LYS 45 -0.425 -6.095 7.353 321 2HZ LYS 45 2HZ LYS 45 0.181 -7.223 8.459 322 3HZ LYS 45 3HZ LYS 45 -0.551 -5.804 9.015 323 H GLY 46 H GLY 46 -6.103 -5.712 2.398 324 1HA GLY 46 2HA GLY 46 -5.700 -8.097 1.026 325 2HA GLY 46 1HA GLY 46 -7.203 -8.279 1.917 326 H ARG 47 H ARG 47 -8.448 -8.386 0.048 327 HA ARG 47 HA ARG 47 -8.389 -6.165 -1.819 328 1HB ARG 47 2HB ARG 47 -10.468 -8.314 -1.883 329 2HB ARG 47 1HB ARG 47 -9.709 -7.459 -3.219 330 1HG ARG 47 2HG ARG 47 -7.664 -8.700 -2.904 331 2HG ARG 47 1HG ARG 47 -8.335 -9.496 -1.480 332 1HD ARG 47 2HD ARG 47 -8.686 -11.096 -3.092 333 2HD ARG 47 1HD ARG 47 -10.218 -10.225 -3.130 334 HE ARG 47 HE ARG 47 -9.754 -9.659 -5.285 335 1HH1 ARG 47 1HH1 ARG 47 -6.752 -10.375 -3.671 336 2HH1 ARG 47 2HH1 ARG 47 -5.791 -10.187 -5.099 337 1HH2 ARG 47 1HH2 ARG 47 -8.497 -9.414 -7.172 338 2HH2 ARG 47 2HH2 ARG 47 -6.782 -9.643 -7.089 339 H CYS 48 H CYS 48 -8.962 -4.978 0.411 340 HA CYS 48 HA CYS 48 -10.489 -3.825 1.662 341 1HB CYS 48 2HB CYS 48 -11.270 -3.639 -1.184 342 2HB CYS 48 1HB CYS 48 -12.453 -3.058 -0.014 Start of MODEL 7 1 1H LYS 1 1HT LYS 1 13.606 6.244 8.288 2 2H LYS 1 2HT LYS 1 14.127 7.230 6.984 3 3H LYS 1 3HT LYS 1 14.959 5.773 7.348 4 HA LYS 1 HA LYS 1 13.692 5.275 5.523 5 1HB LYS 1 2HB LYS 1 12.329 4.451 8.090 6 2HB LYS 1 1HB LYS 1 11.911 3.767 6.524 7 1HG LYS 1 2HG LYS 1 14.744 3.719 7.472 8 2HG LYS 1 1HG LYS 1 13.583 2.528 8.063 9 1HD LYS 1 2HD LYS 1 13.114 1.812 5.796 10 2HD LYS 1 1HD LYS 1 14.179 3.064 5.153 11 1HE LYS 1 2HE LYS 1 15.461 1.339 7.131 12 2HE LYS 1 1HE LYS 1 14.897 0.471 5.704 13 1HZ LYS 1 1HZ LYS 1 16.306 1.625 4.332 14 2HZ LYS 1 2HZ LYS 1 17.247 1.532 5.735 15 3HZ LYS 1 3HZ LYS 1 16.423 2.962 5.366 16 HA PRO 2 HA PRO 2 10.685 8.846 5.433 17 1HB PRO 2 2HB PRO 2 11.396 8.511 2.568 18 2HB PRO 2 1HB PRO 2 11.275 9.986 3.533 19 1HG PRO 2 2HG PRO 2 13.654 8.995 2.849 20 2HG PRO 2 1HG PRO 2 13.391 9.719 4.448 21 1HD PRO 2 2HD PRO 2 13.576 6.838 3.673 22 2HD PRO 2 1HD PRO 2 14.177 7.657 5.131 23 H ASP 3 H ASP 3 9.189 8.988 3.118 24 HA ASP 3 HA ASP 3 7.372 6.763 3.478 25 1HB ASP 3 2HB ASP 3 7.179 9.197 1.700 26 2HB ASP 3 1HB ASP 3 5.886 8.035 1.983 27 H CYS 4 H CYS 4 9.732 5.850 2.420 28 HA CYS 4 HA CYS 4 8.800 4.757 -0.090 29 1HB CYS 4 2HB CYS 4 11.616 5.739 -0.046 30 2HB CYS 4 1HB CYS 4 10.547 5.474 -1.419 31 HA PRO 5 HA PRO 5 11.063 1.346 1.663 32 1HB PRO 5 2HB PRO 5 10.203 -0.520 -0.030 33 2HB PRO 5 1HB PRO 5 9.073 0.308 1.046 34 1HG PRO 5 2HG PRO 5 9.449 0.602 -1.872 35 2HG PRO 5 1HG PRO 5 8.011 0.912 -0.886 36 1HD PRO 5 2HD PRO 5 9.973 2.805 -1.828 37 2HD PRO 5 1HD PRO 5 8.510 3.119 -0.878 38 H LEU 6 H LEU 6 12.267 -0.667 0.576 39 HA LEU 6 HA LEU 6 13.903 0.128 -1.699 40 1HB LEU 6 2HB LEU 6 14.906 0.754 0.691 41 2HB LEU 6 1HB LEU 6 15.381 -0.933 0.659 42 HG LEU 6 HG LEU 6 16.434 -0.394 -1.631 43 1HD1 LEU 6 1HD1 LEU 6 17.056 2.299 -0.925 44 2HD1 LEU 6 2HD1 LEU 6 15.305 2.118 -1.036 45 3HD1 LEU 6 3HD1 LEU 6 16.326 1.677 -2.405 46 1HD2 LEU 6 1HD2 LEU 6 17.390 0.182 1.090 47 2HD2 LEU 6 2HD2 LEU 6 18.329 0.912 -0.214 48 3HD2 LEU 6 3HD2 LEU 6 18.088 -0.835 -0.171 49 H ILE 7 H ILE 7 12.187 -1.653 -2.169 50 HA ILE 7 HA ILE 7 11.799 -3.791 -2.844 51 HB ILE 7 HB ILE 7 14.750 -4.096 -2.285 52 1HG1 ILE 7 2HG1 ILE 7 13.754 -2.565 -4.180 53 2HG1 ILE 7 1HG1 ILE 7 15.131 -3.610 -4.513 54 1HG2 ILE 7 1HG2 ILE 7 14.251 -6.293 -2.275 55 2HG2 ILE 7 2HG2 ILE 7 14.181 -6.079 -4.025 56 3HG2 ILE 7 3HG2 ILE 7 12.696 -6.051 -3.072 57 1HD1 ILE 7 1HD1 ILE 7 13.325 -3.593 -6.249 58 2HD1 ILE 7 2HD1 ILE 7 12.293 -4.409 -5.074 59 3HD1 ILE 7 3HD1 ILE 7 13.773 -5.184 -5.637 60 H CYS 8 H CYS 8 10.425 -4.176 -1.077 61 HA CYS 8 HA CYS 8 11.478 -5.139 1.401 62 1HB CYS 8 2HB CYS 8 9.062 -4.038 0.564 63 2HB CYS 8 1HB CYS 8 8.682 -5.655 1.136 64 H THR 9 H THR 9 8.920 -6.740 -0.442 65 HA THR 9 HA THR 9 10.423 -9.116 -0.873 66 HB THR 9 HB THR 9 10.229 -9.377 1.510 67 HG1 THR 9 1HG THR 9 8.651 -11.250 1.474 68 1HG2 THR 9 1HG2 THR 9 7.437 -8.528 1.070 69 2HG2 THR 9 2HG2 THR 9 8.527 -8.202 2.417 70 3HG2 THR 9 3HG2 THR 9 7.718 -9.765 2.295 71 H MET 10 H MET 10 8.732 -11.039 -1.160 72 HA MET 10 HA MET 10 6.625 -9.964 -2.906 73 1HB MET 10 2HB MET 10 7.359 -12.821 -3.124 74 2HB MET 10 1HB MET 10 7.007 -11.651 -4.386 75 1HG MET 10 2HG MET 10 9.221 -12.039 -4.764 76 2HG MET 10 1HG MET 10 9.312 -10.645 -3.688 77 1HE MET 10 1HE MET 10 12.309 -11.963 -2.954 78 2HE MET 10 2HE MET 10 11.486 -12.270 -4.483 79 3HE MET 10 3HE MET 10 12.037 -13.620 -3.490 80 H GLN 11 H GLN 11 6.789 -10.797 0.107 81 HA GLN 11 HA GLN 11 4.950 -12.927 0.438 82 1HB GLN 11 2HB GLN 11 5.933 -10.723 2.238 83 2HB GLN 11 1HB GLN 11 4.672 -11.829 2.764 84 1HG GLN 11 2HG GLN 11 7.399 -12.678 1.824 85 2HG GLN 11 1HG GLN 11 6.942 -12.463 3.513 86 1HE2 GLN 11 1HE2 GLN 11 5.103 -13.773 4.271 87 2HE2 GLN 11 2HE2 GLN 11 4.927 -15.375 3.646 88 H TYR 12 H TYR 12 3.689 -11.870 -1.405 89 HA TYR 12 HA TYR 12 2.179 -9.809 -1.673 90 1HB TYR 12 2HB TYR 12 1.680 -12.600 -2.135 91 2HB TYR 12 1HB TYR 12 0.181 -11.773 -1.731 92 HD1 TYR 12 1HD TYR 12 1.310 -13.019 -4.434 93 HD2 TYR 12 2HD TYR 12 0.870 -9.073 -2.909 94 HE1 TYR 12 1HE TYR 12 1.167 -12.153 -6.730 95 HE2 TYR 12 2HE TYR 12 0.724 -8.195 -5.201 96 HH TYR 12 HH TYR 12 0.129 -9.012 -7.452 97 H ASP 13 H ASP 13 1.798 -8.522 0.053 98 HA ASP 13 HA ASP 13 -0.271 -9.442 1.935 99 1HB ASP 13 2HB ASP 13 2.280 -8.405 2.525 100 2HB ASP 13 1HB ASP 13 1.154 -7.089 2.847 101 HA PRO 14 HA PRO 14 -1.636 -6.138 -1.175 102 1HB PRO 14 2HB PRO 14 -4.147 -7.395 -1.297 103 2HB PRO 14 1HB PRO 14 -2.864 -7.501 -2.504 104 1HG PRO 14 2HG PRO 14 -3.559 -9.384 -0.303 105 2HG PRO 14 1HG PRO 14 -2.959 -9.732 -1.936 106 1HD PRO 14 2HD PRO 14 -1.346 -9.910 0.180 107 2HD PRO 14 1HD PRO 14 -0.753 -9.245 -1.360 108 H VAL 15 H VAL 15 -1.810 -4.470 0.231 109 HA VAL 15 HA VAL 15 -4.090 -4.495 2.075 110 HB VAL 15 HB VAL 15 -2.894 -2.786 3.349 111 1HG1 VAL 15 1HG1 VAL 15 -1.832 -4.339 4.547 112 2HG1 VAL 15 2HG1 VAL 15 -0.727 -4.717 3.225 113 3HG1 VAL 15 3HG1 VAL 15 -2.320 -5.470 3.285 114 1HG2 VAL 15 1HG2 VAL 15 -1.234 -2.725 0.991 115 2HG2 VAL 15 2HG2 VAL 15 -0.273 -2.909 2.459 116 3HG2 VAL 15 3HG2 VAL 15 -1.381 -1.546 2.294 117 H CYS 16 H CYS 16 -5.695 -3.254 1.590 118 HA CYS 16 HA CYS 16 -5.522 -1.404 -0.595 119 1HB CYS 16 2HB CYS 16 -7.556 -2.848 0.728 120 2HB CYS 16 1HB CYS 16 -7.932 -1.148 0.882 121 H GLY 17 H GLY 17 -4.766 0.588 -0.370 122 1HA GLY 17 2HA GLY 17 -4.742 1.769 2.292 123 2HA GLY 17 1HA GLY 17 -3.810 2.321 0.912 124 H SER 18 H SER 18 -5.820 3.475 2.897 125 HA SER 18 HA SER 18 -8.134 4.274 1.684 126 1HB SER 18 2HB SER 18 -8.387 5.551 3.525 127 2HB SER 18 1HB SER 18 -6.832 4.902 4.044 128 HG SER 18 HG SER 18 -7.474 7.419 3.316 129 H ASP 19 H ASP 19 -8.001 4.664 -0.362 130 HA ASP 19 HA ASP 19 -7.644 7.188 -1.382 131 1HB ASP 19 2HB ASP 19 -5.129 5.866 -1.012 132 2HB ASP 19 1HB ASP 19 -5.435 6.008 -2.739 133 H GLY 20 H GLY 20 -7.524 3.751 -1.793 134 1HA GLY 20 2HA GLY 20 -9.205 2.715 -3.186 135 2HA GLY 20 1HA GLY 20 -8.972 4.026 -4.336 136 H ILE 21 H ILE 21 -6.343 2.378 -2.654 137 HA ILE 21 HA ILE 21 -5.696 1.032 -5.196 138 HB ILE 21 HB ILE 21 -3.807 2.719 -3.572 139 1HG1 ILE 21 2HG1 ILE 21 -5.258 3.953 -5.129 140 2HG1 ILE 21 1HG1 ILE 21 -3.575 3.997 -5.649 141 1HG2 ILE 21 1HG2 ILE 21 -3.284 0.745 -5.775 142 2HG2 ILE 21 2HG2 ILE 21 -2.530 0.844 -4.183 143 3HG2 ILE 21 3HG2 ILE 21 -2.168 2.062 -5.407 144 1HD1 ILE 21 1HD1 ILE 21 -4.209 2.007 -7.143 145 2HD1 ILE 21 2HD1 ILE 21 -4.755 3.619 -7.606 146 3HD1 ILE 21 3HD1 ILE 21 -5.874 2.496 -6.832 147 H THR 22 H THR 22 -5.258 -1.029 -4.974 148 HA THR 22 HA THR 22 -4.704 -2.141 -2.331 149 HB THR 22 HB THR 22 -5.118 -3.583 -4.962 150 HG1 THR 22 1HG THR 22 -7.163 -3.298 -4.676 151 1HG2 THR 22 1HG2 THR 22 -5.690 -5.506 -3.589 152 2HG2 THR 22 2HG2 THR 22 -5.315 -4.585 -2.133 153 3HG2 THR 22 3HG2 THR 22 -4.037 -4.972 -3.285 154 H TYR 23 H TYR 23 -2.605 -1.734 -1.859 155 HA TYR 23 HA TYR 23 -0.539 -1.973 -3.833 156 1HB TYR 23 2HB TYR 23 -0.212 -1.601 -0.855 157 2HB TYR 23 1HB TYR 23 0.920 -1.165 -2.127 158 HD1 TYR 23 1HD TYR 23 -2.345 -0.336 -0.629 159 HD2 TYR 23 2HD TYR 23 0.699 0.910 -3.324 160 HE1 TYR 23 1HE TYR 23 -3.421 1.863 -0.807 161 HE2 TYR 23 2HE TYR 23 -0.368 3.125 -3.497 162 HH TYR 23 HH TYR 23 -2.354 4.376 -1.479 163 H GLY 24 H GLY 24 1.177 -3.400 -3.845 164 1HA GLY 24 2HA GLY 24 0.567 -6.094 -3.380 165 2HA GLY 24 1HA GLY 24 2.175 -5.465 -3.712 166 H ASN 25 H ASN 25 1.493 -3.737 -1.176 167 HA ASN 25 HA ASN 25 1.254 -5.135 1.093 168 1HB ASN 25 2HB ASN 25 3.703 -5.560 1.735 169 2HB ASN 25 1HB ASN 25 2.942 -6.708 0.640 170 1HD2 ASN 25 1HD2 ASN 25 4.307 -7.352 -0.857 171 2HD2 ASN 25 2HD2 ASN 25 5.470 -6.363 -1.667 172 H ALA 26 H ALA 26 1.974 -4.012 2.981 173 HA ALA 26 HA ALA 26 1.755 -1.294 2.895 174 1HB ALA 26 1HB ALA 26 3.131 -1.431 5.128 175 2HB ALA 26 2HB ALA 26 2.941 -3.168 4.888 176 3HB ALA 26 3HB ALA 26 1.518 -2.134 5.019 177 H CYS 27 H CYS 27 4.514 -3.246 2.199 178 HA CYS 27 HA CYS 27 6.449 -1.123 2.427 179 1HB CYS 27 2HB CYS 27 6.547 -3.881 1.206 180 2HB CYS 27 1HB CYS 27 7.889 -2.755 1.116 181 H MET 28 H MET 28 4.768 -2.784 -0.186 182 HA MET 28 HA MET 28 5.914 -1.340 -2.304 183 1HB MET 28 2HB MET 28 3.316 -2.846 -1.989 184 2HB MET 28 1HB MET 28 3.827 -2.135 -3.519 185 1HG MET 28 2HG MET 28 5.975 -3.680 -2.421 186 2HG MET 28 1HG MET 28 4.508 -4.655 -2.456 187 1HE MET 28 1HE MET 28 2.942 -3.481 -4.448 188 2HE MET 28 2HE MET 28 3.195 -4.681 -5.715 189 3HE MET 28 3HE MET 28 3.610 -2.991 -6.006 190 H LEU 29 H LEU 29 3.578 -0.633 0.077 191 HA LEU 29 HA LEU 29 2.191 1.466 -1.205 192 1HB LEU 29 2HB LEU 29 2.201 0.165 1.317 193 2HB LEU 29 1HB LEU 29 2.371 1.886 1.605 194 HG LEU 29 HG LEU 29 0.143 0.482 0.166 195 1HD1 LEU 29 1HD1 LEU 29 -1.195 1.148 1.933 196 2HD1 LEU 29 2HD1 LEU 29 -0.061 2.396 2.450 197 3HD1 LEU 29 3HD1 LEU 29 0.313 0.696 2.728 198 1HD2 LEU 29 1HD2 LEU 29 0.704 3.432 0.405 199 2HD2 LEU 29 2HD2 LEU 29 -0.814 2.738 -0.154 200 3HD2 LEU 29 3HD2 LEU 29 0.663 2.487 -1.081 201 H LEU 30 H LEU 30 4.911 1.355 1.065 202 HA LEU 30 HA LEU 30 5.404 4.039 1.369 203 1HB LEU 30 2HB LEU 30 7.330 1.730 1.136 204 2HB LEU 30 1HB LEU 30 7.862 3.359 1.507 205 HG LEU 30 HG LEU 30 5.714 2.496 3.255 206 1HD1 LEU 30 1HD1 LEU 30 7.929 1.078 4.279 207 2HD1 LEU 30 2HD1 LEU 30 7.678 0.532 2.622 208 3HD1 LEU 30 3HD1 LEU 30 6.358 0.442 3.788 209 1HD2 LEU 30 1HD2 LEU 30 8.387 3.774 3.435 210 2HD2 LEU 30 2HD2 LEU 30 7.713 3.042 4.891 211 3HD2 LEU 30 3HD2 LEU 30 6.827 4.316 4.054 212 H GLY 31 H GLY 31 6.190 1.904 -1.304 213 1HA GLY 31 2HA GLY 31 7.750 3.770 -2.785 214 2HA GLY 31 1HA GLY 31 6.907 2.372 -3.455 215 H ALA 32 H ALA 32 4.348 3.094 -2.487 216 HA ALA 32 HA ALA 32 3.464 4.779 -4.597 217 1HB ALA 32 1HB ALA 32 1.349 4.151 -3.983 218 2HB ALA 32 2HB ALA 32 1.736 4.141 -2.263 219 3HB ALA 32 3HB ALA 32 2.282 2.822 -3.296 220 H SER 33 H SER 33 3.081 5.125 -1.071 221 HA SER 33 HA SER 33 2.279 7.748 -0.980 222 1HB SER 33 2HB SER 33 2.346 6.423 1.037 223 2HB SER 33 1HB SER 33 4.098 6.263 0.929 224 HG SER 33 HG SER 33 3.448 7.881 2.424 225 H CYS 34 H CYS 34 5.511 6.460 -1.379 226 HA CYS 34 HA CYS 34 7.041 8.741 -1.021 227 1HB CYS 34 2HB CYS 34 7.867 6.370 -1.457 228 2HB CYS 34 1HB CYS 34 7.599 6.696 -3.163 229 H ARG 35 H ARG 35 5.516 7.553 -3.996 230 HA ARG 35 HA ARG 35 5.576 10.299 -5.029 231 1HB ARG 35 2HB ARG 35 6.624 7.928 -6.573 232 2HB ARG 35 1HB ARG 35 6.455 9.563 -7.195 233 1HG ARG 35 2HG ARG 35 8.391 10.204 -6.308 234 2HG ARG 35 1HG ARG 35 8.011 9.471 -4.748 235 1HD ARG 35 2HD ARG 35 9.779 8.164 -5.336 236 2HD ARG 35 1HD ARG 35 8.486 7.243 -6.104 237 HE ARG 35 HE ARG 35 9.564 9.208 -7.859 238 1HH1 ARG 35 1HH1 ARG 35 10.160 6.056 -6.505 239 2HH1 ARG 35 2HH1 ARG 35 11.125 5.521 -7.840 240 1HH2 ARG 35 1HH2 ARG 35 10.830 8.515 -9.623 241 2HH2 ARG 35 2HH2 ARG 35 11.504 6.918 -9.615 242 H SER 36 H SER 36 3.293 9.235 -4.140 243 HA SER 36 HA SER 36 1.869 8.129 -6.445 244 1HB SER 36 2HB SER 36 1.589 7.105 -4.159 245 2HB SER 36 1HB SER 36 0.791 8.595 -3.658 246 HG SER 36 HG SER 36 -0.937 7.691 -4.429 247 H ASP 37 H ASP 37 0.889 10.432 -3.939 248 HA ASP 37 HA ASP 37 0.645 12.693 -5.549 249 1HB ASP 37 2HB ASP 37 -1.215 10.912 -6.383 250 2HB ASP 37 1HB ASP 37 -2.127 11.738 -5.123 251 H THR 38 H THR 38 -0.704 10.822 -2.907 252 HA THR 38 HA THR 38 -0.391 13.077 -1.121 253 HB THR 38 HB THR 38 -2.865 12.717 -2.288 254 HG1 THR 38 1HG THR 38 -2.536 14.585 -1.296 255 1HG2 THR 38 1HG2 THR 38 -3.200 11.722 0.519 256 2HG2 THR 38 2HG2 THR 38 -3.145 10.637 -0.871 257 3HG2 THR 38 3HG2 THR 38 -4.409 11.862 -0.756 258 HA PRO 39 HA PRO 39 0.723 10.031 1.844 259 1HB PRO 39 2HB PRO 39 -0.679 10.846 4.082 260 2HB PRO 39 1HB PRO 39 0.852 11.545 3.545 261 1HG PRO 39 2HG PRO 39 -1.937 12.536 3.124 262 2HG PRO 39 1HG PRO 39 -0.464 13.452 3.495 263 1HD PRO 39 2HD PRO 39 -1.477 13.363 1.012 264 2HD PRO 39 1HD PRO 39 0.276 13.391 1.299 265 H ILE 40 H ILE 40 -0.398 8.297 0.759 266 HA ILE 40 HA ILE 40 -3.111 7.683 1.183 267 HB ILE 40 HB ILE 40 -2.490 5.408 0.409 268 1HG1 ILE 40 2HG1 ILE 40 0.213 6.497 0.937 269 2HG1 ILE 40 1HG1 ILE 40 -0.380 4.847 1.074 270 1HG2 ILE 40 1HG2 ILE 40 -1.761 6.116 -1.845 271 2HG2 ILE 40 2HG2 ILE 40 -1.431 7.723 -1.200 272 3HG2 ILE 40 3HG2 ILE 40 -3.080 7.096 -1.205 273 1HD1 ILE 40 1HD1 ILE 40 0.529 6.284 -1.399 274 2HD1 ILE 40 2HD1 ILE 40 -0.333 4.745 -1.438 275 3HD1 ILE 40 3HD1 ILE 40 1.235 4.860 -0.638 276 H GLU 41 H GLU 41 -4.113 6.233 2.570 277 HA GLU 41 HA GLU 41 -2.521 5.498 4.944 278 1HB GLU 41 2HB GLU 41 -5.510 5.909 4.857 279 2HB GLU 41 1HB GLU 41 -4.496 5.726 6.283 280 1HG GLU 41 2HG GLU 41 -3.581 7.928 4.690 281 2HG GLU 41 1HG GLU 41 -5.300 8.094 5.044 282 H LEU 42 H LEU 42 -3.958 3.699 6.206 283 HA LEU 42 HA LEU 42 -4.370 1.537 4.243 284 1HB LEU 42 2HB LEU 42 -2.647 1.650 6.493 285 2HB LEU 42 1HB LEU 42 -3.919 0.504 6.873 286 HG LEU 42 HG LEU 42 -1.832 -0.462 5.819 287 1HD1 LEU 42 1HD1 LEU 42 -4.488 -1.167 5.550 288 2HD1 LEU 42 2HD1 LEU 42 -3.088 -2.181 5.195 289 3HD1 LEU 42 3HD1 LEU 42 -3.853 -1.250 3.906 290 1HD2 LEU 42 1HD2 LEU 42 -2.252 1.577 3.974 291 2HD2 LEU 42 2HD2 LEU 42 -2.668 0.089 3.122 292 3HD2 LEU 42 3HD2 LEU 42 -1.081 0.264 3.869 293 H VAL 43 H VAL 43 -6.229 0.380 4.321 294 HA VAL 43 HA VAL 43 -8.123 1.042 6.480 295 HB VAL 43 HB VAL 43 -9.016 0.311 3.710 296 1HG1 VAL 43 1HG1 VAL 43 -10.549 0.296 5.739 297 2HG1 VAL 43 2HG1 VAL 43 -11.082 1.242 4.349 298 3HG1 VAL 43 3HG1 VAL 43 -10.377 2.051 5.748 299 1HG2 VAL 43 1HG2 VAL 43 -7.998 2.184 2.986 300 2HG2 VAL 43 2HG2 VAL 43 -7.813 2.836 4.615 301 3HG2 VAL 43 3HG2 VAL 43 -9.352 3.000 3.768 302 H HIS 44 H HIS 44 -7.352 -1.368 3.992 303 HA HIS 44 HA HIS 44 -8.130 -3.467 5.895 304 1HB HIS 44 2HB HIS 44 -8.677 -4.181 3.117 305 2HB HIS 44 1HB HIS 44 -9.689 -4.366 4.545 306 HD1 HIS 44 1HD HIS 44 -10.998 -2.091 5.274 307 HD2 HIS 44 2HD HIS 44 -9.514 -2.249 1.396 308 HE1 HIS 44 1HE HIS 44 -12.221 -0.292 4.011 309 HE2 HIS 44 2HE HIS 44 -11.300 -0.399 1.669 310 H LYS 45 H LYS 45 -6.916 -5.335 5.828 311 HA LYS 45 HA LYS 45 -4.402 -5.109 4.363 312 1HB LYS 45 2HB LYS 45 -3.950 -7.249 5.853 313 2HB LYS 45 1HB LYS 45 -3.830 -5.626 6.518 314 1HG LYS 45 2HG LYS 45 -5.870 -5.809 7.640 315 2HG LYS 45 1HG LYS 45 -6.375 -7.200 6.678 316 1HD LYS 45 2HD LYS 45 -4.414 -8.440 7.708 317 2HD LYS 45 1HD LYS 45 -4.279 -7.089 8.836 318 1HE LYS 45 2HE LYS 45 -5.580 -8.794 9.886 319 2HE LYS 45 1HE LYS 45 -6.665 -7.472 9.460 320 1HZ LYS 45 1HZ LYS 45 -6.573 -9.256 7.309 321 2HZ LYS 45 2HZ LYS 45 -7.885 -8.897 8.314 322 3HZ LYS 45 3HZ LYS 45 -6.836 -10.164 8.713 323 H GLY 46 H GLY 46 -6.125 -5.600 2.495 324 1HA GLY 46 2HA GLY 46 -5.384 -8.136 1.464 325 2HA GLY 46 1HA GLY 46 -7.052 -8.175 2.021 326 H ARG 47 H ARG 47 -7.854 -8.474 -0.073 327 HA ARG 47 HA ARG 47 -7.313 -6.425 -2.067 328 1HB ARG 47 2HB ARG 47 -9.321 -8.614 -2.443 329 2HB ARG 47 1HB ARG 47 -8.274 -7.849 -3.631 330 1HG ARG 47 2HG ARG 47 -6.375 -9.046 -2.848 331 2HG ARG 47 1HG ARG 47 -7.259 -9.643 -1.442 332 1HD ARG 47 2HD ARG 47 -8.293 -10.251 -4.171 333 2HD ARG 47 1HD ARG 47 -6.906 -11.155 -3.562 334 HE ARG 47 HE ARG 47 -8.957 -11.134 -1.627 335 1HH1 ARG 47 1HH1 ARG 47 -8.158 -12.521 -4.722 336 2HH1 ARG 47 2HH1 ARG 47 -9.110 -13.947 -4.474 337 1HH2 ARG 47 1HH2 ARG 47 -10.213 -13.006 -1.291 338 2HH2 ARG 47 2HH2 ARG 47 -10.281 -14.220 -2.524 339 H CYS 48 H CYS 48 -8.390 -5.052 -0.164 340 HA CYS 48 HA CYS 48 -10.172 -3.835 0.604 341 1HB CYS 48 2HB CYS 48 -10.124 -3.776 -2.318 342 2HB CYS 48 1HB CYS 48 -11.696 -3.366 -1.644 Start of MODEL 8 1 1H LYS 1 1HT LYS 1 8.490 4.586 9.741 2 2H LYS 1 2HT LYS 1 9.924 4.366 8.825 3 3H LYS 1 3HT LYS 1 8.459 4.797 8.042 4 HA LYS 1 HA LYS 1 8.627 6.769 9.737 5 1HB LYS 1 2HB LYS 1 10.744 5.875 10.643 6 2HB LYS 1 1HB LYS 1 11.475 6.018 9.050 7 1HG LYS 1 2HG LYS 1 12.152 8.037 9.667 8 2HG LYS 1 1HG LYS 1 10.465 8.545 9.552 9 1HD LYS 1 2HD LYS 1 11.134 7.191 12.059 10 2HD LYS 1 1HD LYS 1 12.012 8.700 11.803 11 1HE LYS 1 2HE LYS 1 9.151 8.823 11.165 12 2HE LYS 1 1HE LYS 1 9.511 8.512 12.863 13 1HZ LYS 1 1HZ LYS 1 11.075 10.620 11.638 14 2HZ LYS 1 2HZ LYS 1 10.322 10.571 13.151 15 3HZ LYS 1 3HZ LYS 1 9.419 10.950 11.772 16 HA PRO 2 HA PRO 2 10.226 8.141 5.431 17 1HB PRO 2 2HB PRO 2 10.895 6.279 3.612 18 2HB PRO 2 1HB PRO 2 12.035 6.839 4.842 19 1HG PRO 2 2HG PRO 2 10.420 4.330 4.753 20 2HG PRO 2 1HG PRO 2 12.088 4.572 5.299 21 1HD PRO 2 2HD PRO 2 9.902 4.376 6.967 22 2HD PRO 2 1HD PRO 2 11.430 5.162 7.401 23 H ASP 3 H ASP 3 9.512 7.677 2.957 24 HA ASP 3 HA ASP 3 6.962 6.332 2.740 25 1HB ASP 3 2HB ASP 3 7.204 9.327 2.795 26 2HB ASP 3 1HB ASP 3 5.930 8.548 1.861 27 H CYS 4 H CYS 4 9.037 5.546 1.385 28 HA CYS 4 HA CYS 4 8.371 6.087 -1.342 29 1HB CYS 4 2HB CYS 4 11.006 7.024 -0.227 30 2HB CYS 4 1HB CYS 4 10.771 6.701 -1.940 31 HA PRO 5 HA PRO 5 9.606 1.988 -2.183 32 1HB PRO 5 2HB PRO 5 11.544 2.423 -4.189 33 2HB PRO 5 1HB PRO 5 9.822 2.116 -4.427 34 1HG PRO 5 2HG PRO 5 11.304 4.691 -4.416 35 2HG PRO 5 1HG PRO 5 9.864 4.222 -5.339 36 1HD PRO 5 2HD PRO 5 9.704 5.870 -3.230 37 2HD PRO 5 1HD PRO 5 8.434 4.676 -3.569 38 H LEU 6 H LEU 6 10.987 0.580 -1.300 39 HA LEU 6 HA LEU 6 13.794 1.110 -1.052 40 1HB LEU 6 2HB LEU 6 12.542 2.345 0.868 41 2HB LEU 6 1HB LEU 6 12.356 0.742 1.553 42 HG LEU 6 HG LEU 6 15.095 1.086 0.838 43 1HD1 LEU 6 1HD1 LEU 6 15.159 2.972 2.822 44 2HD1 LEU 6 2HD1 LEU 6 13.798 3.502 1.833 45 3HD1 LEU 6 3HD1 LEU 6 15.389 3.284 1.102 46 1HD2 LEU 6 1HD2 LEU 6 13.521 0.723 3.361 47 2HD2 LEU 6 2HD2 LEU 6 15.272 0.940 3.402 48 3HD2 LEU 6 3HD2 LEU 6 14.571 -0.423 2.529 49 H ILE 7 H ILE 7 12.461 -0.881 -2.348 50 HA ILE 7 HA ILE 7 11.935 -3.150 -2.372 51 HB ILE 7 HB ILE 7 14.818 -3.080 -1.491 52 1HG1 ILE 7 2HG1 ILE 7 14.548 -3.646 -4.242 53 2HG1 ILE 7 1HG1 ILE 7 13.485 -2.280 -3.916 54 1HG2 ILE 7 1HG2 ILE 7 14.705 -5.298 -1.452 55 2HG2 ILE 7 2HG2 ILE 7 14.356 -5.259 -3.181 56 3HG2 ILE 7 3HG2 ILE 7 13.033 -5.272 -2.014 57 1HD1 ILE 7 1HD1 ILE 7 15.866 -1.765 -4.610 58 2HD1 ILE 7 2HD1 ILE 7 16.340 -2.326 -3.007 59 3HD1 ILE 7 3HD1 ILE 7 15.258 -0.944 -3.174 60 H CYS 8 H CYS 8 10.552 -4.025 -0.946 61 HA CYS 8 HA CYS 8 11.515 -4.545 1.766 62 1HB CYS 8 2HB CYS 8 9.099 -3.509 0.860 63 2HB CYS 8 1HB CYS 8 8.739 -5.114 1.479 64 H THR 9 H THR 9 9.023 -6.248 -0.078 65 HA THR 9 HA THR 9 10.613 -8.614 -0.330 66 HB THR 9 HB THR 9 10.187 -8.923 1.967 67 HG1 THR 9 1HG THR 9 8.617 -10.683 1.931 68 1HG2 THR 9 1HG2 THR 9 8.190 -7.233 1.879 69 2HG2 THR 9 2HG2 THR 9 8.290 -8.470 3.134 70 3HG2 THR 9 3HG2 THR 9 7.240 -8.712 1.736 71 H MET 10 H MET 10 8.964 -10.565 -0.773 72 HA MET 10 HA MET 10 7.037 -9.535 -2.746 73 1HB MET 10 2HB MET 10 8.144 -12.297 -2.957 74 2HB MET 10 1HB MET 10 7.612 -11.205 -4.227 75 1HG MET 10 2HG MET 10 9.662 -9.802 -3.617 76 2HG MET 10 1HG MET 10 10.215 -11.232 -2.747 77 1HE MET 10 1HE MET 10 12.425 -12.133 -4.355 78 2HE MET 10 2HE MET 10 11.654 -13.480 -5.192 79 3HE MET 10 3HE MET 10 11.188 -13.089 -3.537 80 H GLN 11 H GLN 11 6.965 -10.600 0.224 81 HA GLN 11 HA GLN 11 5.256 -12.858 0.185 82 1HB GLN 11 2HB GLN 11 4.760 -12.221 2.548 83 2HB GLN 11 1HB GLN 11 6.477 -12.347 2.195 84 1HG GLN 11 2HG GLN 11 6.806 -10.279 2.889 85 2HG GLN 11 1HG GLN 11 5.634 -9.670 1.722 86 1HE2 GLN 11 1HE2 GLN 11 6.377 -9.840 4.917 87 2HE2 GLN 11 2HE2 GLN 11 4.814 -9.556 5.594 88 H TYR 12 H TYR 12 4.088 -11.711 -1.676 89 HA TYR 12 HA TYR 12 2.440 -9.770 -1.947 90 1HB TYR 12 2HB TYR 12 2.221 -12.508 -2.654 91 2HB TYR 12 1HB TYR 12 0.629 -11.952 -2.153 92 HD1 TYR 12 1HD TYR 12 -0.736 -11.069 -3.781 93 HD2 TYR 12 2HD TYR 12 3.481 -10.766 -4.271 94 HE1 TYR 12 1HE TYR 12 -1.073 -10.020 -5.979 95 HE2 TYR 12 2HE TYR 12 3.154 -9.716 -6.471 96 HH TYR 12 HH TYR 12 0.431 -8.357 -7.477 97 H ASP 13 H ASP 13 1.870 -8.605 -0.168 98 HA ASP 13 HA ASP 13 -0.276 -9.745 1.498 99 1HB ASP 13 2HB ASP 13 2.197 -8.593 2.322 100 2HB ASP 13 1HB ASP 13 0.917 -7.467 2.762 101 HA PRO 14 HA PRO 14 -1.671 -6.294 -1.369 102 1HB PRO 14 2HB PRO 14 -4.196 -7.513 -1.525 103 2HB PRO 14 1HB PRO 14 -2.917 -7.604 -2.738 104 1HG PRO 14 2HG PRO 14 -3.629 -9.536 -0.581 105 2HG PRO 14 1HG PRO 14 -3.063 -9.852 -2.232 106 1HD PRO 14 2HD PRO 14 -1.414 -10.120 -0.151 107 2HD PRO 14 1HD PRO 14 -0.836 -9.419 -1.680 108 H VAL 15 H VAL 15 -1.935 -4.613 -0.062 109 HA VAL 15 HA VAL 15 -4.129 -4.696 1.887 110 HB VAL 15 HB VAL 15 -2.840 -2.962 3.121 111 1HG1 VAL 15 1HG1 VAL 15 -0.980 -4.614 3.840 112 2HG1 VAL 15 2HG1 VAL 15 -1.767 -5.720 2.715 113 3HG1 VAL 15 3HG1 VAL 15 -2.668 -5.064 4.082 114 1HG2 VAL 15 1HG2 VAL 15 -0.988 -2.031 2.313 115 2HG2 VAL 15 2HG2 VAL 15 -1.317 -2.871 0.797 116 3HG2 VAL 15 3HG2 VAL 15 -0.264 -3.610 2.002 117 H CYS 16 H CYS 16 -5.702 -3.365 1.568 118 HA CYS 16 HA CYS 16 -5.621 -1.469 -0.583 119 1HB CYS 16 2HB CYS 16 -7.602 -2.888 0.847 120 2HB CYS 16 1HB CYS 16 -7.916 -1.182 1.065 121 H GLY 17 H GLY 17 -4.826 0.517 -0.367 122 1HA GLY 17 2HA GLY 17 -4.660 1.638 2.329 123 2HA GLY 17 1HA GLY 17 -3.690 2.136 0.956 124 H SER 18 H SER 18 -5.497 3.484 2.934 125 HA SER 18 HA SER 18 -7.799 4.489 1.843 126 1HB SER 18 2HB SER 18 -7.068 4.955 4.152 127 2HB SER 18 1HB SER 18 -5.779 5.988 3.532 128 HG SER 18 HG SER 18 -8.330 6.611 4.015 129 H ASP 19 H ASP 19 -7.699 4.801 -0.249 130 HA ASP 19 HA ASP 19 -7.172 7.274 -1.327 131 1HB ASP 19 2HB ASP 19 -4.742 6.149 -0.862 132 2HB ASP 19 1HB ASP 19 -5.061 5.548 -2.487 133 H GLY 20 H GLY 20 -7.357 3.834 -1.679 134 1HA GLY 20 2HA GLY 20 -9.155 2.903 -2.984 135 2HA GLY 20 1HA GLY 20 -8.895 4.187 -4.158 136 H ILE 21 H ILE 21 -6.277 2.402 -2.608 137 HA ILE 21 HA ILE 21 -5.880 0.967 -5.154 138 HB ILE 21 HB ILE 21 -3.780 2.562 -3.703 139 1HG1 ILE 21 2HG1 ILE 21 -5.315 3.815 -5.211 140 2HG1 ILE 21 1HG1 ILE 21 -3.641 3.838 -5.756 141 1HG2 ILE 21 1HG2 ILE 21 -2.433 1.751 -5.804 142 2HG2 ILE 21 2HG2 ILE 21 -3.575 0.407 -5.754 143 3HG2 ILE 21 3HG2 ILE 21 -2.544 0.740 -4.363 144 1HD1 ILE 21 1HD1 ILE 21 -5.967 2.345 -6.898 145 2HD1 ILE 21 2HD1 ILE 21 -4.306 1.864 -7.244 146 3HD1 ILE 21 3HD1 ILE 21 -4.870 3.474 -7.692 147 H THR 22 H THR 22 -5.249 -1.075 -5.010 148 HA THR 22 HA THR 22 -4.743 -2.189 -2.352 149 HB THR 22 HB THR 22 -5.267 -3.592 -4.985 150 HG1 THR 22 1HG THR 22 -7.275 -4.083 -3.662 151 1HG2 THR 22 1HG2 THR 22 -4.010 -4.831 -3.092 152 2HG2 THR 22 2HG2 THR 22 -5.382 -5.607 -3.886 153 3HG2 THR 22 3HG2 THR 22 -5.589 -4.854 -2.305 154 H TYR 23 H TYR 23 -2.650 -1.787 -1.911 155 HA TYR 23 HA TYR 23 -0.581 -2.035 -3.870 156 1HB TYR 23 2HB TYR 23 -0.313 -1.688 -0.881 157 2HB TYR 23 1HB TYR 23 0.873 -1.280 -2.114 158 HD1 TYR 23 1HD TYR 23 0.632 0.737 -3.460 159 HD2 TYR 23 2HD TYR 23 -2.337 -0.332 -0.605 160 HE1 TYR 23 1HE TYR 23 -0.392 2.963 -3.695 161 HE2 TYR 23 2HE TYR 23 -3.363 1.893 -0.830 162 HH TYR 23 HH TYR 23 -1.936 4.366 -2.936 163 H GLY 24 H GLY 24 1.218 -3.425 -3.770 164 1HA GLY 24 2HA GLY 24 0.552 -6.144 -3.387 165 2HA GLY 24 1HA GLY 24 2.165 -5.525 -3.710 166 H ASN 25 H ASN 25 1.438 -3.829 -1.155 167 HA ASN 25 HA ASN 25 1.216 -5.302 1.081 168 1HB ASN 25 2HB ASN 25 3.639 -5.634 1.781 169 2HB ASN 25 1HB ASN 25 3.012 -6.757 0.579 170 1HD2 ASN 25 1HD2 ASN 25 4.400 -7.181 -0.962 171 2HD2 ASN 25 2HD2 ASN 25 5.575 -6.093 -1.610 172 H ALA 26 H ALA 26 1.774 -4.173 2.993 173 HA ALA 26 HA ALA 26 1.415 -1.462 2.923 174 1HB ALA 26 1HB ALA 26 2.211 -1.406 5.234 175 2HB ALA 26 2HB ALA 26 2.910 -3.012 5.036 176 3HB ALA 26 3HB ALA 26 1.162 -2.795 4.952 177 H CYS 27 H CYS 27 4.311 -3.271 2.428 178 HA CYS 27 HA CYS 27 6.118 -1.082 2.819 179 1HB CYS 27 2HB CYS 27 6.386 -3.849 1.699 180 2HB CYS 27 1HB CYS 27 7.641 -2.661 1.416 181 H MET 28 H MET 28 4.629 -2.681 0.063 182 HA MET 28 HA MET 28 5.903 -1.141 -1.923 183 1HB MET 28 2HB MET 28 3.400 -2.812 -1.826 184 2HB MET 28 1HB MET 28 3.862 -1.941 -3.284 185 1HG MET 28 2HG MET 28 6.172 -3.283 -2.464 186 2HG MET 28 1HG MET 28 4.858 -4.434 -2.240 187 1HE MET 28 1HE MET 28 7.540 -3.830 -4.582 188 2HE MET 28 2HE MET 28 6.849 -2.209 -4.652 189 3HE MET 28 3HE MET 28 6.843 -3.231 -6.089 190 H LEU 29 H LEU 29 3.450 -0.516 0.341 191 HA LEU 29 HA LEU 29 2.040 1.493 -1.036 192 1HB LEU 29 2HB LEU 29 1.874 0.174 1.431 193 2HB LEU 29 1HB LEU 29 2.042 1.884 1.800 194 HG LEU 29 HG LEU 29 -0.091 0.526 0.208 195 1HD1 LEU 29 1HD1 LEU 29 -0.095 0.905 2.775 196 2HD1 LEU 29 2HD1 LEU 29 -1.540 1.287 1.837 197 3HD1 LEU 29 3HD1 LEU 29 -0.450 2.577 2.344 198 1HD2 LEU 29 1HD2 LEU 29 0.676 3.431 0.256 199 2HD2 LEU 29 2HD2 LEU 29 -0.933 2.879 -0.198 200 3HD2 LEU 29 3HD2 LEU 29 0.468 2.384 -1.142 201 H LEU 30 H LEU 30 4.452 1.710 1.594 202 HA LEU 30 HA LEU 30 4.682 4.466 1.604 203 1HB LEU 30 2HB LEU 30 6.924 4.203 2.505 204 2HB LEU 30 1HB LEU 30 5.834 3.038 3.232 205 HG LEU 30 HG LEU 30 7.082 1.834 0.955 206 1HD1 LEU 30 1HD1 LEU 30 9.212 2.356 2.902 207 2HD1 LEU 30 2HD1 LEU 30 8.761 3.744 1.912 208 3HD1 LEU 30 3HD1 LEU 30 9.281 2.242 1.144 209 1HD2 LEU 30 1HD2 LEU 30 6.075 0.765 2.980 210 2HD2 LEU 30 2HD2 LEU 30 7.497 1.284 3.885 211 3HD2 LEU 30 3HD2 LEU 30 7.671 0.156 2.540 212 H GLY 31 H GLY 31 6.015 2.098 -0.603 213 1HA GLY 31 2HA GLY 31 7.650 3.955 -2.057 214 2HA GLY 31 1HA GLY 31 7.165 2.350 -2.598 215 H ALA 32 H ALA 32 4.339 2.978 -2.101 216 HA ALA 32 HA ALA 32 3.699 4.056 -4.676 217 1HB ALA 32 1HB ALA 32 2.504 2.196 -3.278 218 2HB ALA 32 2HB ALA 32 1.568 3.273 -4.312 219 3HB ALA 32 3HB ALA 32 1.642 3.565 -2.575 220 H SER 33 H SER 33 2.789 4.996 -1.350 221 HA SER 33 HA SER 33 1.522 7.361 -1.797 222 1HB SER 33 2HB SER 33 2.197 6.205 0.441 223 2HB SER 33 1HB SER 33 3.637 7.217 0.343 224 HG SER 33 HG SER 33 1.951 8.204 1.535 225 H CYS 34 H CYS 34 4.941 6.683 -1.917 226 HA CYS 34 HA CYS 34 5.896 9.326 -2.215 227 1HB CYS 34 2HB CYS 34 7.233 7.282 -1.656 228 2HB CYS 34 1HB CYS 34 7.133 6.815 -3.341 229 H ARG 35 H ARG 35 5.206 6.822 -4.631 230 HA ARG 35 HA ARG 35 5.737 8.574 -6.838 231 1HB ARG 35 2HB ARG 35 4.386 5.871 -6.805 232 2HB ARG 35 1HB ARG 35 4.994 6.703 -8.230 233 1HG ARG 35 2HG ARG 35 6.555 5.493 -5.971 234 2HG ARG 35 1HG ARG 35 6.618 5.101 -7.690 235 1HD ARG 35 2HD ARG 35 7.702 7.511 -6.269 236 2HD ARG 35 1HD ARG 35 8.556 6.360 -7.296 237 HE ARG 35 HE ARG 35 6.496 7.810 -8.673 238 1HH1 ARG 35 1HH1 ARG 35 9.820 7.880 -7.632 239 2HH1 ARG 35 2HH1 ARG 35 10.314 8.995 -8.862 240 1HH2 ARG 35 1HH2 ARG 35 7.140 9.279 -10.294 241 2HH2 ARG 35 2HH2 ARG 35 8.792 9.790 -10.371 242 H SER 36 H SER 36 3.066 8.215 -4.810 243 HA SER 36 HA SER 36 1.057 8.764 -6.803 244 1HB SER 36 2HB SER 36 0.442 7.410 -4.895 245 2HB SER 36 1HB SER 36 0.929 8.685 -3.782 246 HG SER 36 HG SER 36 -1.436 8.371 -4.578 247 H ASP 37 H ASP 37 0.944 10.539 -3.821 248 HA ASP 37 HA ASP 37 2.068 12.968 -4.593 249 1HB ASP 37 2HB ASP 37 -0.583 12.436 -5.717 250 2HB ASP 37 1HB ASP 37 -0.510 13.936 -4.799 251 H THR 38 H THR 38 -0.442 11.275 -2.850 252 HA THR 38 HA THR 38 -0.123 13.164 -0.611 253 HB THR 38 HB THR 38 -2.468 11.656 -0.213 254 HG1 THR 38 1HG THR 38 -2.378 12.749 -2.825 255 1HG2 THR 38 1HG2 THR 38 -3.178 13.658 0.371 256 2HG2 THR 38 2HG2 THR 38 -3.137 14.180 -1.313 257 3HG2 THR 38 3HG2 THR 38 -1.709 14.370 -0.296 258 HA PRO 39 HA PRO 39 1.178 9.823 1.943 259 1HB PRO 39 2HB PRO 39 0.185 10.483 4.351 260 2HB PRO 39 1HB PRO 39 1.442 11.449 3.567 261 1HG PRO 39 2HG PRO 39 -1.505 11.943 3.724 262 2HG PRO 39 1HG PRO 39 -0.166 13.091 3.905 263 1HD PRO 39 2HD PRO 39 -1.619 12.785 1.599 264 2HD PRO 39 1HD PRO 39 0.056 13.368 1.642 265 H ILE 40 H ILE 40 -0.347 8.371 0.653 266 HA ILE 40 HA ILE 40 -2.909 7.711 1.418 267 HB ILE 40 HB ILE 40 -2.406 5.431 0.496 268 1HG1 ILE 40 2HG1 ILE 40 0.340 6.637 0.394 269 2HG1 ILE 40 1HG1 ILE 40 -0.145 5.036 0.947 270 1HG2 ILE 40 1HG2 ILE 40 -1.350 7.352 -1.485 271 2HG2 ILE 40 2HG2 ILE 40 -2.917 7.724 -0.765 272 3HG2 ILE 40 3HG2 ILE 40 -2.677 6.199 -1.619 273 1HD1 ILE 40 1HD1 ILE 40 -0.760 4.555 -1.463 274 2HD1 ILE 40 2HD1 ILE 40 0.958 4.695 -1.090 275 3HD1 ILE 40 3HD1 ILE 40 0.112 6.034 -1.867 276 H GLU 41 H GLU 41 -3.769 5.980 2.668 277 HA GLU 41 HA GLU 41 -2.021 5.146 4.898 278 1HB GLU 41 2HB GLU 41 -4.942 5.375 5.364 279 2HB GLU 41 1HB GLU 41 -3.600 5.681 6.459 280 1HG GLU 41 2HG GLU 41 -3.209 7.694 4.768 281 2HG GLU 41 1HG GLU 41 -4.945 7.486 4.547 282 H LEU 42 H LEU 42 -3.452 3.375 6.212 283 HA LEU 42 HA LEU 42 -4.090 1.302 4.220 284 1HB LEU 42 2HB LEU 42 -2.293 1.253 6.410 285 2HB LEU 42 1HB LEU 42 -3.626 0.188 6.812 286 HG LEU 42 HG LEU 42 -1.560 -0.791 5.596 287 1HD1 LEU 42 1HD1 LEU 42 -3.900 -1.635 4.067 288 2HD1 LEU 42 2HD1 LEU 42 -4.172 -1.567 5.809 289 3HD1 LEU 42 3HD1 LEU 42 -2.864 -2.554 5.158 290 1HD2 LEU 42 1HD2 LEU 42 -1.272 -0.429 3.371 291 2HD2 LEU 42 2HD2 LEU 42 -1.941 1.141 3.815 292 3HD2 LEU 42 3HD2 LEU 42 -2.979 -0.086 3.092 293 H VAL 43 H VAL 43 -6.047 0.365 4.270 294 HA VAL 43 HA VAL 43 -7.822 1.069 6.510 295 HB VAL 43 HB VAL 43 -9.549 0.387 4.517 296 1HG1 VAL 43 1HG1 VAL 43 -8.611 3.213 4.683 297 2HG1 VAL 43 2HG1 VAL 43 -9.312 2.445 6.108 298 3HG1 VAL 43 3HG1 VAL 43 -10.254 2.573 4.623 299 1HG2 VAL 43 1HG2 VAL 43 -8.750 1.787 2.552 300 2HG2 VAL 43 2HG2 VAL 43 -7.994 0.207 2.759 301 3HG2 VAL 43 3HG2 VAL 43 -7.139 1.666 3.258 302 H HIS 44 H HIS 44 -7.346 -1.389 3.986 303 HA HIS 44 HA HIS 44 -8.087 -3.435 5.959 304 1HB HIS 44 2HB HIS 44 -8.874 -4.157 3.249 305 2HB HIS 44 1HB HIS 44 -9.800 -4.232 4.744 306 HD1 HIS 44 1HD HIS 44 -11.003 -1.929 5.452 307 HD2 HIS 44 2HD HIS 44 -9.581 -2.146 1.554 308 HE1 HIS 44 1HE HIS 44 -12.166 -0.078 4.210 309 HE2 HIS 44 2HE HIS 44 -11.215 -0.167 1.877 310 H LYS 45 H LYS 45 -7.020 -5.388 5.795 311 HA LYS 45 HA LYS 45 -4.564 -5.308 4.233 312 1HB LYS 45 2HB LYS 45 -5.543 -6.974 6.529 313 2HB LYS 45 1HB LYS 45 -4.151 -7.486 5.585 314 1HG LYS 45 2HG LYS 45 -2.922 -6.259 6.965 315 2HG LYS 45 1HG LYS 45 -3.608 -4.842 6.168 316 1HD LYS 45 2HD LYS 45 -4.233 -4.308 8.272 317 2HD LYS 45 1HD LYS 45 -5.577 -5.394 7.917 318 1HE LYS 45 2HE LYS 45 -4.867 -6.941 9.379 319 2HE LYS 45 1HE LYS 45 -3.180 -6.748 8.904 320 1HZ LYS 45 1HZ LYS 45 -3.739 -4.436 10.210 321 2HZ LYS 45 2HZ LYS 45 -2.933 -5.767 10.872 322 3HZ LYS 45 3HZ LYS 45 -4.598 -5.586 11.109 323 H GLY 46 H GLY 46 -6.124 -5.569 2.288 324 1HA GLY 46 2HA GLY 46 -5.685 -8.027 1.093 325 2HA GLY 46 1HA GLY 46 -7.293 -8.106 1.799 326 H ARG 47 H ARG 47 -8.042 -8.359 -0.403 327 HA ARG 47 HA ARG 47 -7.747 -6.162 -2.237 328 1HB ARG 47 2HB ARG 47 -9.776 -8.365 -2.492 329 2HB ARG 47 1HB ARG 47 -8.958 -7.469 -3.767 330 1HG ARG 47 2HG ARG 47 -6.812 -8.562 -2.805 331 2HG ARG 47 1HG ARG 47 -7.940 -9.707 -2.078 332 1HD ARG 47 2HD ARG 47 -8.800 -9.453 -4.709 333 2HD ARG 47 1HD ARG 47 -7.040 -9.483 -4.820 334 HE ARG 47 HE ARG 47 -8.769 -11.655 -4.065 335 1HH1 ARG 47 1HH1 ARG 47 -5.556 -10.337 -3.848 336 2HH1 ARG 47 2HH1 ARG 47 -4.804 -11.871 -3.562 337 1HH2 ARG 47 1HH2 ARG 47 -7.794 -13.681 -3.689 338 2HH2 ARG 47 2HH2 ARG 47 -6.077 -13.775 -3.475 339 H CYS 48 H CYS 48 -8.644 -4.936 -0.114 340 HA CYS 48 HA CYS 48 -10.321 -3.723 0.853 341 1HB CYS 48 2HB CYS 48 -10.556 -3.525 -2.068 342 2HB CYS 48 1HB CYS 48 -12.002 -3.036 -1.190 Start of MODEL 9 1 1H LYS 1 1HT LYS 1 11.480 12.925 4.694 2 2H LYS 1 2HT LYS 1 10.822 11.690 5.685 3 3H LYS 1 3HT LYS 1 9.928 13.125 5.393 4 HA LYS 1 HA LYS 1 8.987 12.201 3.698 5 1HB LYS 1 2HB LYS 1 11.656 12.777 2.872 6 2HB LYS 1 1HB LYS 1 11.167 11.273 2.107 7 1HG LYS 1 2HG LYS 1 9.193 12.364 1.193 8 2HG LYS 1 1HG LYS 1 9.658 13.874 1.980 9 1HD LYS 1 2HD LYS 1 11.758 12.671 0.325 10 2HD LYS 1 1HD LYS 1 10.321 13.170 -0.570 11 1HE LYS 1 2HE LYS 1 10.705 15.311 1.057 12 2HE LYS 1 1HE LYS 1 12.366 14.787 0.784 13 1HZ LYS 1 1HZ LYS 1 11.201 16.433 -0.847 14 2HZ LYS 1 2HZ LYS 1 10.570 15.015 -1.522 15 3HZ LYS 1 3HZ LYS 1 12.244 15.238 -1.435 16 HA PRO 2 HA PRO 2 9.968 7.845 5.052 17 1HB PRO 2 2HB PRO 2 8.192 7.479 6.993 18 2HB PRO 2 1HB PRO 2 9.679 8.386 7.309 19 1HG PRO 2 2HG PRO 2 6.920 9.412 6.749 20 2HG PRO 2 1HG PRO 2 8.082 9.952 7.973 21 1HD PRO 2 2HD PRO 2 7.693 11.182 5.533 22 2HD PRO 2 1HD PRO 2 9.181 11.304 6.492 23 H ASP 3 H ASP 3 8.386 8.908 2.922 24 HA ASP 3 HA ASP 3 6.086 7.071 2.919 25 1HB ASP 3 2HB ASP 3 6.477 9.504 1.169 26 2HB ASP 3 1HB ASP 3 5.026 8.513 1.293 27 H CYS 4 H CYS 4 8.638 6.100 2.399 28 HA CYS 4 HA CYS 4 8.233 5.095 -0.282 29 1HB CYS 4 2HB CYS 4 10.932 6.225 0.422 30 2HB CYS 4 1HB CYS 4 10.339 5.721 -1.157 31 HA PRO 5 HA PRO 5 10.010 1.566 1.724 32 1HB PRO 5 2HB PRO 5 9.756 -0.158 -0.306 33 2HB PRO 5 1HB PRO 5 8.344 0.528 0.503 34 1HG PRO 5 2HG PRO 5 9.450 1.114 -2.174 35 2HG PRO 5 1HG PRO 5 7.795 1.299 -1.574 36 1HD PRO 5 2HD PRO 5 9.825 3.316 -1.829 37 2HD PRO 5 1HD PRO 5 8.167 3.504 -1.228 38 H LEU 6 H LEU 6 11.412 -0.439 0.643 39 HA LEU 6 HA LEU 6 13.631 0.380 -0.956 40 1HB LEU 6 2HB LEU 6 14.265 1.448 1.161 41 2HB LEU 6 1HB LEU 6 14.096 -0.086 1.993 42 HG LEU 6 HG LEU 6 16.026 -0.980 0.999 43 1HD1 LEU 6 1HD1 LEU 6 15.831 -0.541 -1.271 44 2HD1 LEU 6 2HD1 LEU 6 17.239 0.412 -0.800 45 3HD1 LEU 6 3HD1 LEU 6 15.677 1.198 -1.024 46 1HD2 LEU 6 1HD2 LEU 6 16.527 0.679 2.710 47 2HD2 LEU 6 2HD2 LEU 6 16.563 1.948 1.486 48 3HD2 LEU 6 3HD2 LEU 6 17.776 0.668 1.465 49 H ILE 7 H ILE 7 11.948 -1.603 -1.449 50 HA ILE 7 HA ILE 7 11.823 -3.813 -1.969 51 HB ILE 7 HB ILE 7 14.733 -3.708 -1.187 52 1HG1 ILE 7 2HG1 ILE 7 14.360 -4.489 -3.864 53 2HG1 ILE 7 1HG1 ILE 7 13.207 -3.188 -3.586 54 1HG2 ILE 7 1HG2 ILE 7 13.007 -6.038 -1.777 55 2HG2 ILE 7 2HG2 ILE 7 14.461 -5.925 -0.785 56 3HG2 ILE 7 3HG2 ILE 7 14.596 -6.009 -2.542 57 1HD1 ILE 7 1HD1 ILE 7 15.943 -2.980 -4.143 58 2HD1 ILE 7 2HD1 ILE 7 15.740 -2.483 -2.463 59 3HD1 ILE 7 3HD1 ILE 7 14.817 -1.684 -3.736 60 H CYS 8 H CYS 8 10.311 -4.121 -0.292 61 HA CYS 8 HA CYS 8 11.190 -4.883 2.327 62 1HB CYS 8 2HB CYS 8 8.806 -3.935 1.219 63 2HB CYS 8 1HB CYS 8 8.443 -5.535 1.846 64 H THR 9 H THR 9 8.915 -6.686 0.292 65 HA THR 9 HA THR 9 10.532 -9.024 0.200 66 HB THR 9 HB THR 9 10.030 -9.203 2.533 67 HG1 THR 9 1HG THR 9 9.120 -11.188 2.527 68 1HG2 THR 9 1HG2 THR 9 8.235 -7.965 3.140 69 2HG2 THR 9 2HG2 THR 9 7.464 -9.549 3.056 70 3HG2 THR 9 3HG2 THR 9 7.300 -8.416 1.714 71 H MET 10 H MET 10 8.999 -11.014 -0.280 72 HA MET 10 HA MET 10 7.121 -10.083 -2.338 73 1HB MET 10 2HB MET 10 9.131 -12.175 -2.255 74 2HB MET 10 1HB MET 10 7.562 -12.813 -2.728 75 1HG MET 10 2HG MET 10 7.778 -10.515 -4.220 76 2HG MET 10 1HG MET 10 9.425 -11.143 -4.202 77 1HE MET 10 1HE MET 10 8.906 -12.084 -7.452 78 2HE MET 10 2HE MET 10 9.806 -13.346 -6.611 79 3HE MET 10 3HE MET 10 9.977 -11.662 -6.116 80 H GLN 11 H GLN 11 6.714 -10.576 0.634 81 HA GLN 11 HA GLN 11 4.960 -12.822 0.837 82 1HB GLN 11 2HB GLN 11 6.209 -11.063 2.626 83 2HB GLN 11 1HB GLN 11 4.486 -10.779 2.836 84 1HG GLN 11 2HG GLN 11 4.382 -13.393 2.939 85 2HG GLN 11 1HG GLN 11 6.086 -13.232 3.363 86 1HE2 GLN 11 1HE2 GLN 11 6.241 -11.123 4.937 87 2HE2 GLN 11 2HE2 GLN 11 5.262 -11.299 6.348 88 H TYR 12 H TYR 12 3.999 -11.825 -1.291 89 HA TYR 12 HA TYR 12 2.432 -9.812 -1.767 90 1HB TYR 12 2HB TYR 12 2.314 -12.543 -2.516 91 2HB TYR 12 1HB TYR 12 0.666 -12.007 -2.197 92 HD1 TYR 12 1HD TYR 12 -0.320 -11.757 -4.293 93 HD2 TYR 12 2HD TYR 12 3.546 -10.115 -3.612 94 HE1 TYR 12 1HE TYR 12 -0.402 -10.667 -6.495 95 HE2 TYR 12 2HE TYR 12 3.475 -9.021 -5.812 96 HH TYR 12 HH TYR 12 0.779 -8.528 -7.536 97 H ASP 13 H ASP 13 1.585 -8.621 -0.166 98 HA ASP 13 HA ASP 13 -0.746 -9.750 1.231 99 1HB ASP 13 2HB ASP 13 1.568 -8.975 2.507 100 2HB ASP 13 1HB ASP 13 0.589 -7.515 2.598 101 HA PRO 14 HA PRO 14 -1.593 -6.125 -1.709 102 1HB PRO 14 2HB PRO 14 -4.111 -7.295 -2.208 103 2HB PRO 14 1HB PRO 14 -2.705 -7.322 -3.277 104 1HG PRO 14 2HG PRO 14 -3.657 -9.378 -1.339 105 2HG PRO 14 1HG PRO 14 -2.892 -9.595 -2.925 106 1HD PRO 14 2HD PRO 14 -1.505 -10.004 -0.691 107 2HD PRO 14 1HD PRO 14 -0.750 -9.182 -2.077 108 H VAL 15 H VAL 15 -1.765 -4.724 0.065 109 HA VAL 15 HA VAL 15 -4.254 -4.812 1.605 110 HB VAL 15 HB VAL 15 -3.165 -3.382 3.183 111 1HG1 VAL 15 1HG1 VAL 15 -2.359 -5.933 2.694 112 2HG1 VAL 15 2HG1 VAL 15 -1.897 -4.982 4.106 113 3HG1 VAL 15 3HG1 VAL 15 -0.823 -5.063 2.709 114 1HG2 VAL 15 1HG2 VAL 15 -1.126 -3.040 1.028 115 2HG2 VAL 15 2HG2 VAL 15 -0.705 -2.757 2.717 116 3HG2 VAL 15 3HG2 VAL 15 -1.981 -1.809 1.955 117 H CYS 16 H CYS 16 -5.759 -3.358 1.363 118 HA CYS 16 HA CYS 16 -5.540 -1.448 -0.764 119 1HB CYS 16 2HB CYS 16 -7.617 -2.777 0.619 120 2HB CYS 16 1HB CYS 16 -7.858 -1.058 0.809 121 H GLY 17 H GLY 17 -4.777 0.547 -0.543 122 1HA GLY 17 2HA GLY 17 -4.483 1.573 2.173 123 2HA GLY 17 1HA GLY 17 -3.574 2.111 0.772 124 H SER 18 H SER 18 -5.209 3.440 2.873 125 HA SER 18 HA SER 18 -7.558 4.530 1.919 126 1HB SER 18 2HB SER 18 -5.429 5.813 3.650 127 2HB SER 18 1HB SER 18 -7.057 6.454 3.427 128 HG SER 18 HG SER 18 -7.285 5.255 5.200 129 H ASP 19 H ASP 19 -7.460 4.909 -0.176 130 HA ASP 19 HA ASP 19 -6.842 7.433 -1.132 131 1HB ASP 19 2HB ASP 19 -4.467 6.521 -0.865 132 2HB ASP 19 1HB ASP 19 -4.858 5.394 -2.160 133 H GLY 20 H GLY 20 -7.195 4.018 -1.704 134 1HA GLY 20 2HA GLY 20 -9.253 3.380 -2.894 135 2HA GLY 20 1HA GLY 20 -8.832 4.608 -4.081 136 H ILE 21 H ILE 21 -6.468 2.432 -2.592 137 HA ILE 21 HA ILE 21 -6.436 0.863 -5.074 138 HB ILE 21 HB ILE 21 -4.122 2.472 -4.042 139 1HG1 ILE 21 2HG1 ILE 21 -5.681 2.326 -6.611 140 2HG1 ILE 21 1HG1 ILE 21 -5.397 3.724 -5.580 141 1HG2 ILE 21 1HG2 ILE 21 -3.275 0.242 -4.444 142 2HG2 ILE 21 2HG2 ILE 21 -2.729 1.323 -5.727 143 3HG2 ILE 21 3HG2 ILE 21 -4.055 0.201 -6.026 144 1HD1 ILE 21 1HD1 ILE 21 -3.976 4.169 -7.303 145 2HD1 ILE 21 2HD1 ILE 21 -3.627 2.466 -7.603 146 3HD1 ILE 21 3HD1 ILE 21 -2.896 3.286 -6.225 147 H THR 22 H THR 22 -5.063 -1.013 -5.020 148 HA THR 22 HA THR 22 -4.753 -2.119 -2.306 149 HB THR 22 HB THR 22 -5.405 -3.498 -4.917 150 HG1 THR 22 1HG THR 22 -7.227 -4.180 -3.591 151 1HG2 THR 22 1HG2 THR 22 -5.527 -5.584 -3.651 152 2HG2 THR 22 2HG2 THR 22 -4.864 -4.761 -2.240 153 3HG2 THR 22 3HG2 THR 22 -3.887 -4.937 -3.698 154 H TYR 23 H TYR 23 -2.668 -1.975 -1.773 155 HA TYR 23 HA TYR 23 -0.626 -2.226 -3.817 156 1HB TYR 23 2HB TYR 23 -0.262 -1.605 -0.892 157 2HB TYR 23 1HB TYR 23 0.842 -1.268 -2.219 158 HD1 TYR 23 1HD TYR 23 -2.340 -0.321 -0.659 159 HD2 TYR 23 2HD TYR 23 0.474 0.603 -3.712 160 HE1 TYR 23 1HE TYR 23 -3.487 1.813 -1.053 161 HE2 TYR 23 2HE TYR 23 -0.656 2.751 -4.105 162 HH TYR 23 HH TYR 23 -2.734 3.831 -3.758 163 H GLY 24 H GLY 24 0.789 -3.772 -3.997 164 1HA GLY 24 2HA GLY 24 0.309 -6.368 -3.248 165 2HA GLY 24 1HA GLY 24 1.905 -5.765 -3.665 166 H ASN 25 H ASN 25 1.667 -3.856 -1.370 167 HA ASN 25 HA ASN 25 1.477 -5.274 1.033 168 1HB ASN 25 2HB ASN 25 4.188 -5.186 -0.237 169 2HB ASN 25 1HB ASN 25 4.049 -5.110 1.513 170 1HD2 ASN 25 1HD2 ASN 25 5.036 -7.158 -0.516 171 2HD2 ASN 25 2HD2 ASN 25 4.288 -8.628 -0.003 172 H ALA 26 H ALA 26 1.890 -3.991 2.863 173 HA ALA 26 HA ALA 26 1.348 -1.293 2.633 174 1HB ALA 26 1HB ALA 26 1.087 -2.472 4.736 175 2HB ALA 26 2HB ALA 26 2.153 -1.086 4.963 176 3HB ALA 26 3HB ALA 26 2.831 -2.710 4.851 177 H CYS 27 H CYS 27 4.342 -3.015 2.390 178 HA CYS 27 HA CYS 27 6.077 -0.753 2.630 179 1HB CYS 27 2HB CYS 27 6.481 -3.499 1.431 180 2HB CYS 27 1HB CYS 27 7.760 -2.311 1.634 181 H MET 28 H MET 28 4.701 -2.628 -0.015 182 HA MET 28 HA MET 28 5.901 -1.221 -2.126 183 1HB MET 28 2HB MET 28 3.266 -2.707 -1.989 184 2HB MET 28 1HB MET 28 4.058 -2.200 -3.477 185 1HG MET 28 2HG MET 28 5.972 -3.632 -1.974 186 2HG MET 28 1HG MET 28 4.476 -4.561 -1.930 187 1HE MET 28 1HE MET 28 7.411 -4.806 -3.015 188 2HE MET 28 2HE MET 28 7.575 -4.981 -4.761 189 3HE MET 28 3HE MET 28 6.811 -6.257 -3.815 190 H LEU 29 H LEU 29 3.370 -0.530 0.069 191 HA LEU 29 HA LEU 29 1.969 1.425 -1.378 192 1HB LEU 29 2HB LEU 29 1.884 0.269 1.194 193 2HB LEU 29 1HB LEU 29 2.015 2.006 1.421 194 HG LEU 29 HG LEU 29 -0.111 0.486 -0.030 195 1HD1 LEU 29 1HD1 LEU 29 -1.186 0.741 1.881 196 2HD1 LEU 29 2HD1 LEU 29 -1.112 2.489 1.656 197 3HD1 LEU 29 3HD1 LEU 29 0.162 1.660 2.552 198 1HD2 LEU 29 1HD2 LEU 29 0.576 3.406 -0.160 199 2HD2 LEU 29 2HD2 LEU 29 -1.030 2.793 -0.537 200 3HD2 LEU 29 3HD2 LEU 29 0.356 2.280 -1.492 201 H LEU 30 H LEU 30 4.577 1.661 1.033 202 HA LEU 30 HA LEU 30 4.865 4.407 1.066 203 1HB LEU 30 2HB LEU 30 7.280 2.617 0.952 204 2HB LEU 30 1HB LEU 30 7.072 4.112 1.845 205 HG LEU 30 HG LEU 30 6.224 1.357 2.540 206 1HD1 LEU 30 1HD1 LEU 30 8.214 2.294 3.546 207 2HD1 LEU 30 2HD1 LEU 30 6.957 2.094 4.767 208 3HD1 LEU 30 3HD1 LEU 30 7.298 3.693 4.107 209 1HD2 LEU 30 1HD2 LEU 30 4.131 1.996 2.995 210 2HD2 LEU 30 2HD2 LEU 30 4.523 3.707 2.813 211 3HD2 LEU 30 3HD2 LEU 30 4.838 2.887 4.343 212 H GLY 31 H GLY 31 5.882 2.039 -1.305 213 1HA GLY 31 2HA GLY 31 7.442 3.780 -2.926 214 2HA GLY 31 1HA GLY 31 6.694 2.273 -3.452 215 H ALA 32 H ALA 32 4.062 3.135 -2.596 216 HA ALA 32 HA ALA 32 3.236 4.445 -4.997 217 1HB ALA 32 1HB ALA 32 1.274 3.511 -4.506 218 2HB ALA 32 2HB ALA 32 1.215 4.316 -2.938 219 3HB ALA 32 3HB ALA 32 2.060 2.777 -3.109 220 H SER 33 H SER 33 2.676 5.267 -1.568 221 HA SER 33 HA SER 33 1.843 7.875 -1.944 222 1HB SER 33 2HB SER 33 3.365 7.953 0.409 223 2HB SER 33 1HB SER 33 1.642 7.603 0.278 224 HG SER 33 HG SER 33 2.053 5.611 0.772 225 H CYS 34 H CYS 34 5.056 6.538 -2.059 226 HA CYS 34 HA CYS 34 6.556 8.910 -1.824 227 1HB CYS 34 2HB CYS 34 7.394 6.471 -1.796 228 2HB CYS 34 1HB CYS 34 7.397 6.588 -3.546 229 H ARG 35 H ARG 35 5.451 7.173 -4.722 230 HA ARG 35 HA ARG 35 6.218 9.492 -6.347 231 1HB ARG 35 2HB ARG 35 5.197 6.949 -7.535 232 2HB ARG 35 1HB ARG 35 6.362 8.095 -8.183 233 1HG ARG 35 2HG ARG 35 6.993 6.444 -5.767 234 2HG ARG 35 1HG ARG 35 7.201 5.807 -7.398 235 1HD ARG 35 2HD ARG 35 8.408 8.413 -6.507 236 2HD ARG 35 1HD ARG 35 9.238 6.870 -6.318 237 HE ARG 35 HE ARG 35 9.502 6.740 -8.632 238 1HH1 ARG 35 1HH1 ARG 35 7.682 9.578 -7.729 239 2HH1 ARG 35 2HH1 ARG 35 7.884 10.348 -9.266 240 1HH2 ARG 35 1HH2 ARG 35 9.764 7.754 -10.657 241 2HH2 ARG 35 2HH2 ARG 35 9.060 9.312 -10.927 242 H SER 36 H SER 36 3.665 9.148 -4.646 243 HA SER 36 HA SER 36 1.718 9.503 -6.801 244 1HB SER 36 2HB SER 36 1.299 7.793 -4.993 245 2HB SER 36 1HB SER 36 1.157 9.126 -3.852 246 HG SER 36 HG SER 36 -0.744 8.144 -5.320 247 H ASP 37 H ASP 37 0.488 10.825 -4.022 248 HA ASP 37 HA ASP 37 1.703 13.312 -3.790 249 1HB ASP 37 2HB ASP 37 0.846 13.375 -6.232 250 2HB ASP 37 1HB ASP 37 -0.748 13.573 -5.512 251 H THR 38 H THR 38 0.231 11.252 -2.300 252 HA THR 38 HA THR 38 -1.309 13.009 -0.636 253 HB THR 38 HB THR 38 -2.796 10.626 -1.710 254 HG1 THR 38 1HG THR 38 -2.684 11.708 -3.543 255 1HG2 THR 38 1HG2 THR 38 -3.590 13.134 -0.279 256 2HG2 THR 38 2HG2 THR 38 -3.873 11.457 0.186 257 3HG2 THR 38 3HG2 THR 38 -4.752 12.154 -1.174 258 HA PRO 39 HA PRO 39 0.387 10.224 2.341 259 1HB PRO 39 2HB PRO 39 -1.343 10.744 4.406 260 2HB PRO 39 1HB PRO 39 0.012 11.788 3.964 261 1HG PRO 39 2HG PRO 39 -2.886 12.052 3.275 262 2HG PRO 39 1HG PRO 39 -1.729 13.306 3.755 263 1HD PRO 39 2HD PRO 39 -2.444 12.938 1.187 264 2HD PRO 39 1HD PRO 39 -0.802 13.440 1.641 265 H ILE 40 H ILE 40 -0.342 8.356 1.046 266 HA ILE 40 HA ILE 40 -2.900 7.191 1.420 267 HB ILE 40 HB ILE 40 -0.385 5.699 0.682 268 1HG1 ILE 40 2HG1 ILE 40 -2.225 7.292 -1.118 269 2HG1 ILE 40 1HG1 ILE 40 -0.563 7.713 -0.712 270 1HG2 ILE 40 1HG2 ILE 40 -2.483 4.753 -0.823 271 2HG2 ILE 40 2HG2 ILE 40 -3.229 5.087 0.740 272 3HG2 ILE 40 3HG2 ILE 40 -1.838 4.007 0.640 273 1HD1 ILE 40 1HD1 ILE 40 0.259 6.366 -2.276 274 2HD1 ILE 40 2HD1 ILE 40 -1.387 6.289 -2.906 275 3HD1 ILE 40 3HD1 ILE 40 -0.801 5.037 -1.810 276 H GLU 41 H GLU 41 -3.626 5.659 2.850 277 HA GLU 41 HA GLU 41 -1.709 4.802 4.932 278 1HB GLU 41 2HB GLU 41 -4.531 5.805 5.278 279 2HB GLU 41 1HB GLU 41 -3.701 4.875 6.517 280 1HG GLU 41 2HG GLU 41 -1.952 6.587 6.617 281 2HG GLU 41 1HG GLU 41 -2.815 7.525 5.398 282 H LEU 42 H LEU 42 -3.035 3.011 6.342 283 HA LEU 42 HA LEU 42 -3.863 1.030 4.334 284 1HB LEU 42 2HB LEU 42 -2.054 0.859 6.503 285 2HB LEU 42 1HB LEU 42 -3.434 -0.146 6.909 286 HG LEU 42 HG LEU 42 -1.657 -1.419 5.770 287 1HD1 LEU 42 1HD1 LEU 42 -3.240 -2.731 4.948 288 2HD1 LEU 42 2HD1 LEU 42 -3.613 -1.578 3.667 289 3HD1 LEU 42 3HD1 LEU 42 -4.389 -1.427 5.244 290 1HD2 LEU 42 1HD2 LEU 42 -1.387 0.820 4.202 291 2HD2 LEU 42 2HD2 LEU 42 -2.194 -0.322 3.127 292 3HD2 LEU 42 3HD2 LEU 42 -0.662 -0.756 3.885 293 H VAL 43 H VAL 43 -5.856 0.172 4.376 294 HA VAL 43 HA VAL 43 -7.547 0.820 6.697 295 HB VAL 43 HB VAL 43 -7.995 2.290 4.736 296 1HG1 VAL 43 1HG1 VAL 43 -9.452 1.015 2.954 297 2HG1 VAL 43 2HG1 VAL 43 -8.446 -0.347 3.445 298 3HG1 VAL 43 3HG1 VAL 43 -7.698 1.116 2.806 299 1HG2 VAL 43 1HG2 VAL 43 -10.054 0.507 5.939 300 2HG2 VAL 43 2HG2 VAL 43 -10.529 1.640 4.674 301 3HG2 VAL 43 3HG2 VAL 43 -9.789 2.238 6.159 302 H HIS 44 H HIS 44 -6.784 -1.419 4.115 303 HA HIS 44 HA HIS 44 -8.164 -3.524 5.606 304 1HB HIS 44 2HB HIS 44 -8.367 -3.594 2.628 305 2HB HIS 44 1HB HIS 44 -9.429 -4.301 3.842 306 HD1 HIS 44 1HD HIS 44 -10.134 -1.803 5.460 307 HD2 HIS 44 2HD HIS 44 -10.071 -1.938 1.313 308 HE1 HIS 44 1HE HIS 44 -11.611 0.077 4.704 309 HE2 HIS 44 2HE HIS 44 -11.569 -0.024 2.189 310 H LYS 45 H LYS 45 -7.045 -5.379 5.731 311 HA LYS 45 HA LYS 45 -4.421 -5.449 4.483 312 1HB LYS 45 2HB LYS 45 -5.492 -7.573 6.313 313 2HB LYS 45 1HB LYS 45 -3.829 -7.055 6.077 314 1HG LYS 45 2HG LYS 45 -5.660 -5.010 7.137 315 2HG LYS 45 1HG LYS 45 -5.333 -6.379 8.200 316 1HD LYS 45 2HD LYS 45 -2.915 -5.991 7.908 317 2HD LYS 45 1HD LYS 45 -3.281 -4.582 6.909 318 1HE LYS 45 2HE LYS 45 -4.604 -3.712 8.899 319 2HE LYS 45 1HE LYS 45 -3.829 -4.988 9.836 320 1HZ LYS 45 1HZ LYS 45 -2.624 -2.606 8.598 321 2HZ LYS 45 2HZ LYS 45 -1.673 -3.981 8.862 322 3HZ LYS 45 3HZ LYS 45 -2.428 -3.213 10.165 323 H GLY 46 H GLY 46 -6.059 -5.692 2.452 324 1HA GLY 46 2HA GLY 46 -5.426 -8.141 1.271 325 2HA GLY 46 1HA GLY 46 -7.071 -8.262 1.882 326 H ARG 47 H ARG 47 -7.809 -8.501 -0.282 327 HA ARG 47 HA ARG 47 -7.403 -6.366 -2.172 328 1HB ARG 47 2HB ARG 47 -9.584 -8.288 -2.663 329 2HB ARG 47 1HB ARG 47 -8.266 -7.784 -3.714 330 1HG ARG 47 2HG ARG 47 -6.838 -9.200 -1.997 331 2HG ARG 47 1HG ARG 47 -8.391 -10.004 -1.754 332 1HD ARG 47 2HD ARG 47 -8.132 -9.736 -4.518 333 2HD ARG 47 1HD ARG 47 -6.531 -10.214 -3.953 334 HE ARG 47 HE ARG 47 -8.189 -11.938 -2.681 335 1HH1 ARG 47 1HH1 ARG 47 -7.787 -11.018 -6.017 336 2HH1 ARG 47 2HH1 ARG 47 -8.269 -12.563 -6.634 337 1HH2 ARG 47 1HH2 ARG 47 -8.828 -13.972 -3.486 338 2HH2 ARG 47 2HH2 ARG 47 -8.863 -14.241 -5.196 339 H CYS 48 H CYS 48 -8.304 -5.004 -0.194 340 HA CYS 48 HA CYS 48 -9.939 -3.658 0.646 341 1HB CYS 48 2HB CYS 48 -10.201 -3.738 -2.245 342 2HB CYS 48 1HB CYS 48 -11.728 -3.349 -1.461 Start of MODEL 10 1 1H LYS 1 1HT LYS 1 8.435 4.455 9.921 2 2H LYS 1 2HT LYS 1 8.174 3.624 8.442 3 3H LYS 1 3HT LYS 1 6.916 4.566 9.134 4 HA LYS 1 HA LYS 1 8.588 6.464 8.949 5 1HB LYS 1 2HB LYS 1 9.808 4.230 7.470 6 2HB LYS 1 1HB LYS 1 9.753 5.745 6.580 7 1HG LYS 1 2HG LYS 1 10.982 6.869 8.312 8 2HG LYS 1 1HG LYS 1 10.925 5.431 9.336 9 1HD LYS 1 2HD LYS 1 12.647 4.473 8.270 10 2HD LYS 1 1HD LYS 1 12.023 4.918 6.680 11 1HE LYS 1 2HE LYS 1 12.868 7.222 7.054 12 2HE LYS 1 1HE LYS 1 13.587 6.675 8.569 13 1HZ LYS 1 1HZ LYS 1 14.825 6.664 6.176 14 2HZ LYS 1 2HZ LYS 1 14.288 5.063 6.284 15 3HZ LYS 1 3HZ LYS 1 15.275 5.708 7.498 16 HA PRO 2 HA PRO 2 5.329 7.372 6.052 17 1HB PRO 2 2HB PRO 2 5.509 10.016 6.084 18 2HB PRO 2 1HB PRO 2 5.064 9.149 7.562 19 1HG PRO 2 2HG PRO 2 7.743 10.230 6.742 20 2HG PRO 2 1HG PRO 2 6.915 10.384 8.302 21 1HD PRO 2 2HD PRO 2 8.849 8.508 7.767 22 2HD PRO 2 1HD PRO 2 7.582 8.301 8.992 23 H ASP 3 H ASP 3 7.813 6.520 4.958 24 HA ASP 3 HA ASP 3 7.740 7.981 2.438 25 1HB ASP 3 2HB ASP 3 10.488 7.377 2.927 26 2HB ASP 3 1HB ASP 3 9.744 8.947 2.646 27 H CYS 4 H CYS 4 9.752 6.737 1.093 28 HA CYS 4 HA CYS 4 8.610 4.149 0.640 29 1HB CYS 4 2HB CYS 4 11.215 4.763 -0.614 30 2HB CYS 4 1HB CYS 4 9.732 4.149 -1.335 31 HA PRO 5 HA PRO 5 11.330 1.871 3.278 32 1HB PRO 5 2HB PRO 5 10.631 -0.602 2.557 33 2HB PRO 5 1HB PRO 5 9.489 0.465 3.384 34 1HG PRO 5 2HG PRO 5 9.686 -0.210 0.477 35 2HG PRO 5 1HG PRO 5 8.242 -0.045 1.491 36 1HD PRO 5 2HD PRO 5 9.210 1.915 -0.200 37 2HD PRO 5 1HD PRO 5 8.163 2.217 1.198 38 H LEU 6 H LEU 6 13.083 0.320 3.217 39 HA LEU 6 HA LEU 6 14.717 0.649 0.848 40 1HB LEU 6 2HB LEU 6 15.589 0.895 3.190 41 2HB LEU 6 1HB LEU 6 15.358 -0.830 3.400 42 HG LEU 6 HG LEU 6 17.002 -1.298 1.665 43 1HD1 LEU 6 1HD1 LEU 6 16.803 1.632 1.246 44 2HD1 LEU 6 2HD1 LEU 6 16.997 0.327 0.074 45 3HD1 LEU 6 3HD1 LEU 6 18.380 0.875 1.021 46 1HD2 LEU 6 1HD2 LEU 6 18.705 0.532 3.052 47 2HD2 LEU 6 2HD2 LEU 6 18.553 -1.214 3.251 48 3HD2 LEU 6 3HD2 LEU 6 17.516 -0.128 4.177 49 H ILE 7 H ILE 7 12.672 -0.784 0.011 50 HA ILE 7 HA ILE 7 12.149 -2.669 -1.156 51 HB ILE 7 HB ILE 7 14.955 -3.487 -0.405 52 1HG1 ILE 7 2HG1 ILE 7 14.319 -2.982 -3.214 53 2HG1 ILE 7 1HG1 ILE 7 14.081 -1.570 -2.190 54 1HG2 ILE 7 1HG2 ILE 7 13.593 -4.786 -2.680 55 2HG2 ILE 7 2HG2 ILE 7 13.057 -5.268 -1.072 56 3HG2 ILE 7 3HG2 ILE 7 14.751 -5.443 -1.526 57 1HD1 ILE 7 1HD1 ILE 7 16.285 -1.312 -1.812 58 2HD1 ILE 7 2HD1 ILE 7 16.414 -2.198 -3.332 59 3HD1 ILE 7 3HD1 ILE 7 16.598 -3.047 -1.797 60 H CYS 8 H CYS 8 10.508 -3.388 0.159 61 HA CYS 8 HA CYS 8 11.056 -4.851 2.573 62 1HB CYS 8 2HB CYS 8 8.813 -3.532 1.457 63 2HB CYS 8 1HB CYS 8 8.362 -5.199 1.773 64 H THR 9 H THR 9 8.783 -5.908 0.104 65 HA THR 9 HA THR 9 10.300 -8.209 -0.632 66 HB THR 9 HB THR 9 9.651 -9.010 1.541 67 HG1 THR 9 1HG THR 9 8.408 -10.819 0.902 68 1HG2 THR 9 1HG2 THR 9 7.837 -7.859 2.325 69 2HG2 THR 9 2HG2 THR 9 7.095 -9.393 1.869 70 3HG2 THR 9 3HG2 THR 9 6.955 -7.993 0.805 71 H MET 10 H MET 10 9.257 -9.490 -2.239 72 HA MET 10 HA MET 10 7.000 -8.094 -3.512 73 1HB MET 10 2HB MET 10 8.615 -9.986 -5.111 74 2HB MET 10 1HB MET 10 7.939 -8.425 -5.557 75 1HG MET 10 2HG MET 10 9.723 -7.318 -4.269 76 2HG MET 10 1HG MET 10 10.421 -8.898 -3.922 77 1HE MET 10 1HE MET 10 12.472 -6.613 -5.983 78 2HE MET 10 2HE MET 10 10.939 -6.053 -5.316 79 3HE MET 10 3HE MET 10 11.180 -6.085 -7.061 80 H GLN 11 H GLN 11 6.740 -10.071 -1.428 81 HA GLN 11 HA GLN 11 5.968 -12.547 -2.681 82 1HB GLN 11 2HB GLN 11 5.903 -11.468 0.112 83 2HB GLN 11 1HB GLN 11 4.957 -12.897 -0.284 84 1HG GLN 11 2HG GLN 11 7.901 -12.676 -0.841 85 2HG GLN 11 1HG GLN 11 7.247 -13.312 0.667 86 1HE2 GLN 11 1HE2 GLN 11 7.518 -15.426 0.642 87 2HE2 GLN 11 2HE2 GLN 11 7.125 -16.484 -0.665 88 H TYR 12 H TYR 12 3.723 -11.433 -0.308 89 HA TYR 12 HA TYR 12 1.890 -10.146 -1.995 90 1HB TYR 12 2HB TYR 12 1.968 -12.949 -2.329 91 2HB TYR 12 1HB TYR 12 0.493 -12.566 -1.452 92 HD1 TYR 12 1HD TYR 12 2.043 -10.254 -3.855 93 HD2 TYR 12 2HD TYR 12 -1.012 -13.152 -3.239 94 HE1 TYR 12 1HE TYR 12 0.972 -9.563 -5.958 95 HE2 TYR 12 2HE TYR 12 -2.090 -12.468 -5.340 96 HH TYR 12 HH TYR 12 -1.361 -11.361 -7.510 97 H ASP 13 H ASP 13 1.658 -8.824 -0.273 98 HA ASP 13 HA ASP 13 -0.017 -9.844 1.914 99 1HB ASP 13 2HB ASP 13 2.595 -8.852 2.228 100 2HB ASP 13 1HB ASP 13 1.541 -7.525 2.704 101 HA PRO 14 HA PRO 14 -1.581 -6.400 -0.968 102 1HB PRO 14 2HB PRO 14 -4.075 -7.689 -1.056 103 2HB PRO 14 1HB PRO 14 -2.842 -7.695 -2.320 104 1HG PRO 14 2HG PRO 14 -3.394 -9.713 -0.195 105 2HG PRO 14 1HG PRO 14 -2.886 -9.959 -1.877 106 1HD PRO 14 2HD PRO 14 -1.139 -10.229 0.110 107 2HD PRO 14 1HD PRO 14 -0.657 -9.431 -1.404 108 H VAL 15 H VAL 15 -2.019 -4.688 0.173 109 HA VAL 15 HA VAL 15 -4.179 -4.783 2.151 110 HB VAL 15 HB VAL 15 -2.892 -3.012 3.385 111 1HG1 VAL 15 1HG1 VAL 15 -1.958 -4.567 4.746 112 2HG1 VAL 15 2HG1 VAL 15 -1.131 -5.381 3.417 113 3HG1 VAL 15 3HG1 VAL 15 -2.849 -5.669 3.694 114 1HG2 VAL 15 1HG2 VAL 15 -1.316 -2.948 1.167 115 2HG2 VAL 15 2HG2 VAL 15 -0.333 -3.893 2.286 116 3HG2 VAL 15 3HG2 VAL 15 -0.877 -2.278 2.739 117 H CYS 16 H CYS 16 -5.737 -3.439 1.693 118 HA CYS 16 HA CYS 16 -5.473 -1.603 -0.490 119 1HB CYS 16 2HB CYS 16 -7.573 -2.938 0.847 120 2HB CYS 16 1HB CYS 16 -7.874 -1.222 0.958 121 H GLY 17 H GLY 17 -5.215 0.563 -0.415 122 1HA GLY 17 2HA GLY 17 -4.949 1.696 2.286 123 2HA GLY 17 1HA GLY 17 -3.987 2.197 0.908 124 H SER 18 H SER 18 -5.790 3.575 2.822 125 HA SER 18 HA SER 18 -8.145 4.470 1.776 126 1HB SER 18 2HB SER 18 -6.140 5.532 3.633 127 2HB SER 18 1HB SER 18 -7.070 6.784 2.814 128 HG SER 18 HG SER 18 -7.834 5.510 4.893 129 H ASP 19 H ASP 19 -8.280 4.706 -0.282 130 HA ASP 19 HA ASP 19 -7.806 7.021 -1.636 131 1HB ASP 19 2HB ASP 19 -5.384 6.545 -1.397 132 2HB ASP 19 1HB ASP 19 -5.614 5.008 -2.222 133 H GLY 20 H GLY 20 -8.042 3.574 -1.609 134 1HA GLY 20 2HA GLY 20 -9.940 2.538 -2.666 135 2HA GLY 20 1HA GLY 20 -9.766 3.687 -3.987 136 H ILE 21 H ILE 21 -6.903 2.263 -2.624 137 HA ILE 21 HA ILE 21 -6.775 0.509 -4.999 138 HB ILE 21 HB ILE 21 -4.682 2.340 -3.886 139 1HG1 ILE 21 2HG1 ILE 21 -4.460 3.039 -6.169 140 2HG1 ILE 21 1HG1 ILE 21 -5.423 1.679 -6.737 141 1HG2 ILE 21 1HG2 ILE 21 -4.202 -0.206 -5.410 142 2HG2 ILE 21 2HG2 ILE 21 -3.448 0.336 -3.911 143 3HG2 ILE 21 3HG2 ILE 21 -3.059 1.138 -5.432 144 1HD1 ILE 21 1HD1 ILE 21 -6.404 4.126 -6.461 145 2HD1 ILE 21 2HD1 ILE 21 -6.710 3.527 -4.831 146 3HD1 ILE 21 3HD1 ILE 21 -7.380 2.676 -6.224 147 H THR 22 H THR 22 -5.576 -1.376 -4.869 148 HA THR 22 HA THR 22 -5.214 -2.417 -2.137 149 HB THR 22 HB THR 22 -5.658 -4.054 -4.638 150 HG1 THR 22 1HG THR 22 -7.685 -3.626 -4.458 151 1HG2 THR 22 1HG2 THR 22 -4.628 -5.181 -2.661 152 2HG2 THR 22 2HG2 THR 22 -6.166 -5.861 -3.193 153 3HG2 THR 22 3HG2 THR 22 -6.107 -4.823 -1.770 154 H TYR 23 H TYR 23 -3.113 -1.974 -1.767 155 HA TYR 23 HA TYR 23 -1.107 -2.315 -3.783 156 1HB TYR 23 2HB TYR 23 -0.732 -1.739 -0.841 157 2HB TYR 23 1HB TYR 23 0.388 -1.400 -2.157 158 HD1 TYR 23 1HD TYR 23 -2.686 -0.350 -0.488 159 HD2 TYR 23 2HD TYR 23 -0.077 0.412 -3.761 160 HE1 TYR 23 1HE TYR 23 -3.815 1.799 -0.879 161 HE2 TYR 23 2HE TYR 23 -1.190 2.573 -4.148 162 HH TYR 23 HH TYR 23 -3.708 3.760 -1.980 163 H GLY 24 H GLY 24 0.394 -3.839 -3.978 164 1HA GLY 24 2HA GLY 24 -0.120 -6.452 -3.251 165 2HA GLY 24 1HA GLY 24 1.466 -5.857 -3.724 166 H ASN 25 H ASN 25 1.471 -3.963 -1.459 167 HA ASN 25 HA ASN 25 1.348 -5.480 0.935 168 1HB ASN 25 2HB ASN 25 4.120 -4.764 -0.037 169 2HB ASN 25 1HB ASN 25 3.717 -5.548 1.484 170 1HD2 ASN 25 1HD2 ASN 25 4.966 -6.068 -1.440 171 2HD2 ASN 25 2HD2 ASN 25 4.580 -7.739 -1.651 172 H ALA 26 H ALA 26 1.657 -4.232 2.792 173 HA ALA 26 HA ALA 26 1.006 -1.527 2.619 174 1HB ALA 26 1HB ALA 26 0.564 -2.139 4.739 175 2HB ALA 26 2HB ALA 26 2.241 -1.693 5.052 176 3HB ALA 26 3HB ALA 26 1.820 -3.377 4.746 177 H CYS 27 H CYS 27 4.027 -3.189 2.455 178 HA CYS 27 HA CYS 27 5.713 -0.929 2.930 179 1HB CYS 27 2HB CYS 27 6.196 -3.653 1.720 180 2HB CYS 27 1HB CYS 27 7.444 -2.427 1.825 181 H MET 28 H MET 28 4.311 -2.536 0.145 182 HA MET 28 HA MET 28 5.728 -1.062 -1.820 183 1HB MET 28 2HB MET 28 3.090 -2.537 -1.918 184 2HB MET 28 1HB MET 28 3.915 -1.889 -3.331 185 1HG MET 28 2HG MET 28 5.871 -3.386 -2.116 186 2HG MET 28 1HG MET 28 4.411 -4.331 -1.828 187 1HE MET 28 1HE MET 28 6.441 -5.852 -4.954 188 2HE MET 28 2HE MET 28 6.303 -5.897 -3.196 189 3HE MET 28 3HE MET 28 7.265 -4.640 -3.972 190 H LEU 29 H LEU 29 3.169 -0.400 0.306 191 HA LEU 29 HA LEU 29 1.878 1.634 -1.176 192 1HB LEU 29 2HB LEU 29 1.572 0.325 1.337 193 2HB LEU 29 1HB LEU 29 1.549 2.061 1.601 194 HG LEU 29 HG LEU 29 -0.308 0.398 -0.046 195 1HD1 LEU 29 1HD1 LEU 29 -1.809 0.898 1.525 196 2HD1 LEU 29 2HD1 LEU 29 -1.326 2.594 1.563 197 3HD1 LEU 29 3HD1 LEU 29 -0.430 1.403 2.503 198 1HD2 LEU 29 1HD2 LEU 29 0.389 3.284 -0.347 199 2HD2 LEU 29 2HD2 LEU 29 -1.241 2.723 -0.687 200 3HD2 LEU 29 3HD2 LEU 29 0.118 2.069 -1.590 201 H LEU 30 H LEU 30 4.041 1.769 1.649 202 HA LEU 30 HA LEU 30 4.334 4.515 1.737 203 1HB LEU 30 2HB LEU 30 6.802 2.944 2.204 204 2HB LEU 30 1HB LEU 30 6.056 4.179 3.197 205 HG LEU 30 HG LEU 30 5.235 1.286 3.006 206 1HD1 LEU 30 1HD1 LEU 30 6.946 2.836 4.787 207 2HD1 LEU 30 2HD1 LEU 30 6.831 1.091 4.555 208 3HD1 LEU 30 3HD1 LEU 30 5.700 1.914 5.629 209 1HD2 LEU 30 1HD2 LEU 30 3.523 3.369 3.408 210 2HD2 LEU 30 2HD2 LEU 30 4.011 2.978 5.058 211 3HD2 LEU 30 3HD2 LEU 30 3.292 1.736 4.033 212 H GLY 31 H GLY 31 5.718 2.168 -0.430 213 1HA GLY 31 2HA GLY 31 7.630 3.958 -1.616 214 2HA GLY 31 1HA GLY 31 7.103 2.408 -2.269 215 H ALA 32 H ALA 32 4.279 3.240 -1.994 216 HA ALA 32 HA ALA 32 4.018 4.520 -4.570 217 1HB ALA 32 1HB ALA 32 2.585 2.659 -4.154 218 2HB ALA 32 2HB ALA 32 1.579 4.108 -4.201 219 3HB ALA 32 3HB ALA 32 2.000 3.376 -2.653 220 H SER 33 H SER 33 2.613 5.134 -1.341 221 HA SER 33 HA SER 33 1.548 7.636 -1.882 222 1HB SER 33 2HB SER 33 2.381 7.800 0.769 223 2HB SER 33 1HB SER 33 0.834 7.171 0.201 224 HG SER 33 HG SER 33 1.518 5.411 1.144 225 H CYS 34 H CYS 34 4.835 6.686 -1.427 226 HA CYS 34 HA CYS 34 5.754 9.399 -0.929 227 1HB CYS 34 2HB CYS 34 7.871 8.450 -0.528 228 2HB CYS 34 1HB CYS 34 6.726 7.275 0.116 229 H ARG 35 H ARG 35 6.013 6.949 -3.471 230 HA ARG 35 HA ARG 35 7.588 8.600 -5.193 231 1HB ARG 35 2HB ARG 35 7.365 6.826 -6.808 232 2HB ARG 35 1HB ARG 35 7.663 6.124 -5.223 233 1HG ARG 35 2HG ARG 35 5.979 4.767 -5.871 234 2HG ARG 35 1HG ARG 35 5.001 6.071 -5.195 235 1HD ARG 35 2HD ARG 35 4.144 5.411 -7.367 236 2HD ARG 35 1HD ARG 35 4.782 7.053 -7.432 237 HE ARG 35 HE ARG 35 6.884 5.614 -8.253 238 1HH1 ARG 35 1HH1 ARG 35 3.532 5.557 -9.182 239 2HH1 ARG 35 2HH1 ARG 35 3.855 5.042 -10.805 240 1HH2 ARG 35 1HH2 ARG 35 7.324 4.934 -10.387 241 2HH2 ARG 35 2HH2 ARG 35 6.012 4.686 -11.489 242 H SER 36 H SER 36 4.163 8.026 -4.797 243 HA SER 36 HA SER 36 3.394 9.141 -7.311 244 1HB SER 36 2HB SER 36 1.898 7.592 -6.223 245 2HB SER 36 1HB SER 36 1.824 8.603 -4.781 246 HG SER 36 HG SER 36 1.124 9.883 -7.116 247 H ASP 37 H ASP 37 1.994 10.412 -4.374 248 HA ASP 37 HA ASP 37 3.328 12.852 -4.195 249 1HB ASP 37 2HB ASP 37 1.968 12.827 -6.544 250 2HB ASP 37 1HB ASP 37 0.737 13.486 -5.471 251 H THR 38 H THR 38 0.300 11.113 -3.944 252 HA THR 38 HA THR 38 -0.453 12.679 -1.590 253 HB THR 38 HB THR 38 -2.570 12.388 -2.237 254 HG1 THR 38 1HG THR 38 -3.007 10.464 -1.445 255 1HG2 THR 38 1HG2 THR 38 -1.290 12.368 -4.527 256 2HG2 THR 38 2HG2 THR 38 -3.027 12.077 -4.442 257 3HG2 THR 38 3HG2 THR 38 -1.912 10.719 -4.597 258 HA PRO 39 HA PRO 39 1.211 9.266 0.797 259 1HB PRO 39 2HB PRO 39 0.688 10.357 3.230 260 2HB PRO 39 1HB PRO 39 2.062 10.843 2.230 261 1HG PRO 39 2HG PRO 39 -0.600 12.170 2.566 262 2HG PRO 39 1HG PRO 39 1.014 12.900 2.508 263 1HD PRO 39 2HD PRO 39 -0.650 12.892 0.377 264 2HD PRO 39 1HD PRO 39 1.115 12.805 0.206 265 H ILE 40 H ILE 40 -0.755 8.101 -0.114 266 HA ILE 40 HA ILE 40 -3.252 8.030 1.053 267 HB ILE 40 HB ILE 40 -3.513 5.830 0.163 268 1HG1 ILE 40 2HG1 ILE 40 -1.014 5.301 1.070 269 2HG1 ILE 40 1HG1 ILE 40 -1.887 4.278 -0.058 270 1HG2 ILE 40 1HG2 ILE 40 -1.897 7.718 -1.487 271 2HG2 ILE 40 2HG2 ILE 40 -3.601 7.288 -1.617 272 3HG2 ILE 40 3HG2 ILE 40 -2.363 6.151 -2.146 273 1HD1 ILE 40 1HD1 ILE 40 0.600 5.134 -0.474 274 2HD1 ILE 40 2HD1 ILE 40 -0.283 6.460 -1.228 275 3HD1 ILE 40 3HD1 ILE 40 -0.532 4.806 -1.785 276 H GLU 41 H GLU 41 -4.029 5.878 2.289 277 HA GLU 41 HA GLU 41 -2.103 5.327 4.453 278 1HB GLU 41 2HB GLU 41 -5.010 5.907 5.008 279 2HB GLU 41 1HB GLU 41 -3.721 5.673 6.177 280 1HG GLU 41 2HG GLU 41 -3.343 7.866 4.251 281 2HG GLU 41 1HG GLU 41 -4.638 8.070 5.430 282 H LEU 42 H LEU 42 -3.347 3.609 6.012 283 HA LEU 42 HA LEU 42 -4.091 1.440 4.171 284 1HB LEU 42 2HB LEU 42 -2.308 1.524 6.368 285 2HB LEU 42 1HB LEU 42 -3.650 0.494 6.836 286 HG LEU 42 HG LEU 42 -1.670 -0.665 5.752 287 1HD1 LEU 42 1HD1 LEU 42 -3.120 -2.296 5.370 288 2HD1 LEU 42 2HD1 LEU 42 -3.772 -1.451 3.966 289 3HD1 LEU 42 3HD1 LEU 42 -4.421 -1.124 5.573 290 1HD2 LEU 42 1HD2 LEU 42 -1.281 -0.473 3.464 291 2HD2 LEU 42 2HD2 LEU 42 -1.515 1.194 3.988 292 3HD2 LEU 42 3HD2 LEU 42 -2.822 0.335 3.174 293 H VAL 43 H VAL 43 -6.044 0.495 4.263 294 HA VAL 43 HA VAL 43 -7.806 1.294 6.479 295 HB VAL 43 HB VAL 43 -8.355 2.487 4.399 296 1HG1 VAL 43 1HG1 VAL 43 -9.495 1.055 2.601 297 2HG1 VAL 43 2HG1 VAL 43 -8.609 -0.290 3.316 298 3HG1 VAL 43 3HG1 VAL 43 -7.732 1.088 2.655 299 1HG2 VAL 43 1HG2 VAL 43 -10.792 1.638 4.278 300 2HG2 VAL 43 2HG2 VAL 43 -10.186 2.307 5.793 301 3HG2 VAL 43 3HG2 VAL 43 -10.304 0.559 5.585 302 H HIS 44 H HIS 44 -7.080 -1.178 4.061 303 HA HIS 44 HA HIS 44 -8.203 -3.181 5.891 304 1HB HIS 44 2HB HIS 44 -8.472 -3.737 2.988 305 2HB HIS 44 1HB HIS 44 -9.530 -4.183 4.323 306 HD1 HIS 44 1HD HIS 44 -10.650 -1.767 5.416 307 HD2 HIS 44 2HD HIS 44 -9.727 -2.004 1.378 308 HE1 HIS 44 1HE HIS 44 -12.007 0.032 4.310 309 HE2 HIS 44 2HE HIS 44 -11.479 -0.163 1.854 310 H LYS 45 H LYS 45 -6.947 -4.937 6.189 311 HA LYS 45 HA LYS 45 -4.365 -4.959 4.845 312 1HB LYS 45 2HB LYS 45 -5.230 -6.849 7.021 313 2HB LYS 45 1HB LYS 45 -3.600 -6.349 6.590 314 1HG LYS 45 2HG LYS 45 -3.758 -4.948 8.312 315 2HG LYS 45 1HG LYS 45 -4.783 -3.972 7.257 316 1HD LYS 45 2HD LYS 45 -5.802 -4.384 9.469 317 2HD LYS 45 1HD LYS 45 -6.768 -5.032 8.142 318 1HE LYS 45 2HE LYS 45 -4.977 -7.063 8.920 319 2HE LYS 45 1HE LYS 45 -5.655 -6.390 10.401 320 1HZ LYS 45 1HZ LYS 45 -7.766 -7.027 9.831 321 2HZ LYS 45 2HZ LYS 45 -6.874 -8.291 9.146 322 3HZ LYS 45 3HZ LYS 45 -7.452 -7.038 8.169 323 H GLY 46 H GLY 46 -6.038 -5.597 2.947 324 1HA GLY 46 2HA GLY 46 -5.279 -8.198 2.156 325 2HA GLY 46 1HA GLY 46 -6.950 -8.219 2.704 326 H ARG 47 H ARG 47 -7.873 -8.623 0.727 327 HA ARG 47 HA ARG 47 -7.276 -6.850 -1.506 328 1HB ARG 47 2HB ARG 47 -9.225 -8.412 -2.483 329 2HB ARG 47 1HB ARG 47 -7.535 -8.896 -2.455 330 1HG ARG 47 2HG ARG 47 -7.848 -10.289 -0.599 331 2HG ARG 47 1HG ARG 47 -9.407 -9.558 -0.209 332 1HD ARG 47 2HD ARG 47 -10.118 -10.429 -2.544 333 2HD ARG 47 1HD ARG 47 -8.712 -11.482 -2.398 334 HE ARG 47 HE ARG 47 -9.878 -12.748 -0.901 335 1HH1 ARG 47 1HH1 ARG 47 -11.408 -9.629 -1.155 336 2HH1 ARG 47 2HH1 ARG 47 -12.754 -10.065 -0.156 337 1HH2 ARG 47 1HH2 ARG 47 -11.646 -13.333 0.412 338 2HH2 ARG 47 2HH2 ARG 47 -12.891 -12.172 0.735 339 H CYS 48 H CYS 48 -8.247 -5.232 0.265 340 HA CYS 48 HA CYS 48 -9.920 -3.805 0.872 341 1HB CYS 48 2HB CYS 48 -9.938 -4.133 -1.999 342 2HB CYS 48 1HB CYS 48 -11.545 -3.731 -1.408 Start of MODEL 11 1 1H LYS 1 1HT LYS 1 2.462 11.120 7.298 2 2H LYS 1 2HT LYS 1 2.356 9.594 8.076 3 3H LYS 1 3HT LYS 1 3.121 9.729 6.545 4 HA LYS 1 HA LYS 1 4.425 11.514 8.088 5 1HB LYS 1 2HB LYS 1 3.167 10.357 9.978 6 2HB LYS 1 1HB LYS 1 4.141 8.938 9.631 7 1HG LYS 1 2HG LYS 1 6.072 9.896 10.415 8 2HG LYS 1 1HG LYS 1 5.502 11.540 10.118 9 1HD LYS 1 2HD LYS 1 3.696 10.608 11.960 10 2HD LYS 1 1HD LYS 1 5.199 9.843 12.479 11 1HE LYS 1 2HE LYS 1 6.288 12.074 12.419 12 2HE LYS 1 1HE LYS 1 4.720 12.789 12.047 13 1HZ LYS 1 1HZ LYS 1 5.307 11.206 14.490 14 2HZ LYS 1 2HZ LYS 1 3.875 12.038 14.146 15 3HZ LYS 1 3HZ LYS 1 5.305 12.897 14.421 16 HA PRO 2 HA PRO 2 7.212 7.645 7.105 17 1HB PRO 2 2HB PRO 2 5.961 5.617 5.759 18 2HB PRO 2 1HB PRO 2 6.174 5.647 7.512 19 1HG PRO 2 2HG PRO 2 3.778 6.395 5.882 20 2HG PRO 2 1HG PRO 2 3.860 5.464 7.390 21 1HD PRO 2 2HD PRO 2 3.144 8.050 7.368 22 2HD PRO 2 1HD PRO 2 4.098 7.359 8.695 23 H ASP 3 H ASP 3 7.723 6.434 4.854 24 HA ASP 3 HA ASP 3 6.665 7.696 2.514 25 1HB ASP 3 2HB ASP 3 9.250 8.647 3.692 26 2HB ASP 3 1HB ASP 3 9.069 8.595 1.941 27 H CYS 4 H CYS 4 8.182 7.151 0.578 28 HA CYS 4 HA CYS 4 8.199 4.605 -0.081 29 1HB CYS 4 2HB CYS 4 10.830 5.366 -0.854 30 2HB CYS 4 1HB CYS 4 9.374 5.336 -1.836 31 HA PRO 5 HA PRO 5 10.910 2.453 2.703 32 1HB PRO 5 2HB PRO 5 10.386 -0.015 1.862 33 2HB PRO 5 1HB PRO 5 9.118 0.971 2.602 34 1HG PRO 5 2HG PRO 5 9.537 0.261 -0.251 35 2HG PRO 5 1HG PRO 5 8.028 0.575 0.622 36 1HD PRO 5 2HD PRO 5 9.496 2.387 -1.021 37 2HD PRO 5 1HD PRO 5 8.056 2.740 -0.049 38 H LEU 6 H LEU 6 12.428 0.378 2.382 39 HA LEU 6 HA LEU 6 14.222 0.993 0.125 40 1HB LEU 6 2HB LEU 6 14.795 0.093 2.938 41 2HB LEU 6 1HB LEU 6 15.971 -0.117 1.654 42 HG LEU 6 HG LEU 6 14.807 2.582 2.286 43 1HD1 LEU 6 1HD1 LEU 6 17.452 2.243 3.330 44 2HD1 LEU 6 2HD1 LEU 6 16.368 1.049 4.045 45 3HD1 LEU 6 3HD1 LEU 6 15.984 2.766 4.156 46 1HD2 LEU 6 1HD2 LEU 6 17.481 1.859 1.116 47 2HD2 LEU 6 2HD2 LEU 6 16.668 3.425 1.105 48 3HD2 LEU 6 3HD2 LEU 6 16.039 2.098 0.129 49 H ILE 7 H ILE 7 12.358 -0.591 -0.690 50 HA ILE 7 HA ILE 7 11.905 -2.606 -1.645 51 HB ILE 7 HB ILE 7 14.767 -3.182 -0.880 52 1HG1 ILE 7 2HG1 ILE 7 13.594 -2.587 -3.599 53 2HG1 ILE 7 1HG1 ILE 7 14.288 -1.349 -2.557 54 1HG2 ILE 7 1HG2 ILE 7 14.283 -4.901 -2.883 55 2HG2 ILE 7 2HG2 ILE 7 12.691 -4.872 -2.125 56 3HG2 ILE 7 3HG2 ILE 7 14.110 -5.325 -1.180 57 1HD1 ILE 7 1HD1 ILE 7 16.112 -3.544 -2.848 58 2HD1 ILE 7 2HD1 ILE 7 16.327 -1.840 -3.249 59 3HD1 ILE 7 3HD1 ILE 7 15.607 -2.939 -4.426 60 H CYS 8 H CYS 8 10.337 -3.342 -0.271 61 HA CYS 8 HA CYS 8 11.005 -4.472 2.275 62 1HB CYS 8 2HB CYS 8 8.680 -3.428 1.090 63 2HB CYS 8 1HB CYS 8 8.330 -5.095 1.517 64 H THR 9 H THR 9 8.793 -6.073 0.032 65 HA THR 9 HA THR 9 10.503 -8.286 -0.462 66 HB THR 9 HB THR 9 10.208 -8.794 1.845 67 HG1 THR 9 1HG THR 9 10.020 -10.704 0.927 68 1HG2 THR 9 1HG2 THR 9 8.388 -7.584 2.613 69 2HG2 THR 9 2HG2 THR 9 7.834 -9.257 2.691 70 3HG2 THR 9 3HG2 THR 9 7.316 -8.216 1.364 71 H MET 10 H MET 10 8.981 -10.314 -0.994 72 HA MET 10 HA MET 10 6.834 -9.284 -2.724 73 1HB MET 10 2HB MET 10 7.333 -10.992 -4.318 74 2HB MET 10 1HB MET 10 8.858 -10.226 -3.893 75 1HG MET 10 2HG MET 10 9.303 -12.087 -2.326 76 2HG MET 10 1HG MET 10 7.826 -12.867 -2.887 77 1HE MET 10 1HE MET 10 11.106 -13.035 -2.726 78 2HE MET 10 2HE MET 10 11.886 -13.342 -4.278 79 3HE MET 10 3HE MET 10 10.932 -14.608 -3.505 80 H GLN 11 H GLN 11 6.870 -10.332 0.110 81 HA GLN 11 HA GLN 11 5.469 -12.821 0.064 82 1HB GLN 11 2HB GLN 11 6.536 -11.020 2.068 83 2HB GLN 11 1HB GLN 11 4.911 -11.538 2.497 84 1HG GLN 11 2HG GLN 11 6.740 -13.655 1.577 85 2HG GLN 11 1HG GLN 11 7.132 -12.905 3.123 86 1HE2 GLN 11 1HE2 GLN 11 5.048 -12.590 4.514 87 2HE2 GLN 11 2HE2 GLN 11 4.064 -14.002 4.661 88 H TYR 12 H TYR 12 4.065 -11.888 -1.651 89 HA TYR 12 HA TYR 12 2.259 -10.102 -1.904 90 1HB TYR 12 2HB TYR 12 2.173 -12.884 -2.426 91 2HB TYR 12 1HB TYR 12 0.597 -12.410 -1.803 92 HD1 TYR 12 1HD TYR 12 -0.965 -11.902 -3.413 93 HD2 TYR 12 2HD TYR 12 3.120 -10.994 -4.183 94 HE1 TYR 12 1HE TYR 12 -1.584 -11.026 -5.626 95 HE2 TYR 12 2HE TYR 12 2.510 -10.114 -6.397 96 HH TYR 12 HH TYR 12 -0.234 -10.740 -7.939 97 H ASP 13 H ASP 13 1.867 -8.899 -0.087 98 HA ASP 13 HA ASP 13 -0.181 -9.989 1.724 99 1HB ASP 13 2HB ASP 13 2.370 -8.929 2.408 100 2HB ASP 13 1HB ASP 13 1.166 -7.745 2.908 101 HA PRO 14 HA PRO 14 -1.540 -6.499 -1.145 102 1HB PRO 14 2HB PRO 14 -4.077 -7.710 -1.260 103 2HB PRO 14 1HB PRO 14 -2.826 -7.768 -2.504 104 1HG PRO 14 2HG PRO 14 -3.486 -9.752 -0.380 105 2HG PRO 14 1HG PRO 14 -2.936 -10.023 -2.046 106 1HD PRO 14 2HD PRO 14 -1.262 -10.328 0.008 107 2HD PRO 14 1HD PRO 14 -0.706 -9.578 -1.506 108 H VAL 15 H VAL 15 -1.924 -4.757 0.027 109 HA VAL 15 HA VAL 15 -4.004 -4.880 2.098 110 HB VAL 15 HB VAL 15 -2.783 -2.958 3.140 111 1HG1 VAL 15 1HG1 VAL 15 -1.785 -4.437 4.486 112 2HG1 VAL 15 2HG1 VAL 15 -0.699 -4.976 3.205 113 3HG1 VAL 15 3HG1 VAL 15 -2.313 -5.673 3.344 114 1HG2 VAL 15 1HG2 VAL 15 -0.647 -3.709 1.154 115 2HG2 VAL 15 2HG2 VAL 15 -0.437 -2.599 2.509 116 3HG2 VAL 15 3HG2 VAL 15 -1.547 -2.193 1.201 117 H CYS 16 H CYS 16 -5.613 -3.523 1.957 118 HA CYS 16 HA CYS 16 -5.907 -1.941 -0.412 119 1HB CYS 16 2HB CYS 16 -7.604 -3.156 1.478 120 2HB CYS 16 1HB CYS 16 -7.922 -1.438 1.529 121 H GLY 17 H GLY 17 -5.147 0.027 -0.624 122 1HA GLY 17 2HA GLY 17 -4.482 1.556 1.772 123 2HA GLY 17 1HA GLY 17 -3.864 1.845 0.155 124 H SER 18 H SER 18 -5.384 3.365 2.351 125 HA SER 18 HA SER 18 -7.867 4.183 1.490 126 1HB SER 18 2HB SER 18 -7.019 4.922 3.630 127 2HB SER 18 1HB SER 18 -5.685 5.771 2.855 128 HG SER 18 HG SER 18 -8.198 6.507 1.992 129 H ASP 19 H ASP 19 -8.023 4.296 -0.613 130 HA ASP 19 HA ASP 19 -7.690 6.672 -1.977 131 1HB ASP 19 2HB ASP 19 -5.242 5.239 -1.842 132 2HB ASP 19 1HB ASP 19 -5.847 5.056 -3.485 133 H GLY 20 H GLY 20 -7.862 3.202 -1.991 134 1HA GLY 20 2HA GLY 20 -9.899 2.224 -2.909 135 2HA GLY 20 1HA GLY 20 -9.720 3.325 -4.270 136 H ILE 21 H ILE 21 -6.981 1.637 -2.816 137 HA ILE 21 HA ILE 21 -7.021 -0.247 -5.071 138 HB ILE 21 HB ILE 21 -4.726 1.594 -4.446 139 1HG1 ILE 21 2HG1 ILE 21 -6.688 2.424 -5.846 140 2HG1 ILE 21 1HG1 ILE 21 -5.093 2.546 -6.584 141 1HG2 ILE 21 1HG2 ILE 21 -3.869 -0.620 -4.920 142 2HG2 ILE 21 2HG2 ILE 21 -3.553 0.446 -6.290 143 3HG2 ILE 21 3HG2 ILE 21 -4.868 -0.725 -6.368 144 1HD1 ILE 21 1HD1 ILE 21 -6.316 0.026 -7.227 145 2HD1 ILE 21 2HD1 ILE 21 -5.728 1.299 -8.297 146 3HD1 ILE 21 3HD1 ILE 21 -7.371 1.370 -7.661 147 H THR 22 H THR 22 -6.026 -2.164 -4.772 148 HA THR 22 HA THR 22 -5.104 -2.773 -2.055 149 HB THR 22 HB THR 22 -5.858 -4.630 -4.328 150 HG1 THR 22 1HG THR 22 -7.802 -4.648 -3.508 151 1HG2 THR 22 1HG2 THR 22 -6.108 -6.010 -1.956 152 2HG2 THR 22 2HG2 THR 22 -4.584 -5.142 -1.781 153 3HG2 THR 22 3HG2 THR 22 -4.836 -6.213 -3.159 154 H TYR 23 H TYR 23 -3.007 -2.227 -1.959 155 HA TYR 23 HA TYR 23 -1.209 -2.621 -4.149 156 1HB TYR 23 2HB TYR 23 -0.609 -1.800 -1.307 157 2HB TYR 23 1HB TYR 23 0.421 -1.572 -2.716 158 HD1 TYR 23 1HD TYR 23 0.051 0.258 -4.231 159 HD2 TYR 23 2HD TYR 23 -2.780 -0.585 -1.168 160 HE1 TYR 23 1HE TYR 23 -1.129 2.354 -4.744 161 HE2 TYR 23 2HE TYR 23 -3.963 1.506 -1.669 162 HH TYR 23 HH TYR 23 -3.470 3.701 -2.710 163 H GLY 24 H GLY 24 0.437 -3.998 -4.356 164 1HA GLY 24 2HA GLY 24 0.192 -6.615 -3.551 165 2HA GLY 24 1HA GLY 24 1.710 -5.893 -4.064 166 H ASN 25 H ASN 25 1.419 -3.958 -1.762 167 HA ASN 25 HA ASN 25 1.482 -5.408 0.633 168 1HB ASN 25 2HB ASN 25 3.950 -5.391 -0.908 169 2HB ASN 25 1HB ASN 25 4.167 -4.690 0.693 170 1HD2 ASN 25 1HD2 ASN 25 5.021 -7.258 -0.613 171 2HD2 ASN 25 2HD2 ASN 25 4.537 -8.488 0.499 172 H ALA 26 H ALA 26 1.700 -4.087 2.432 173 HA ALA 26 HA ALA 26 0.978 -1.423 2.186 174 1HB ALA 26 1HB ALA 26 2.179 -1.388 4.600 175 2HB ALA 26 2HB ALA 26 1.985 -3.127 4.376 176 3HB ALA 26 3HB ALA 26 0.576 -2.068 4.317 177 H CYS 27 H CYS 27 4.080 -2.959 2.079 178 HA CYS 27 HA CYS 27 5.661 -0.611 2.440 179 1HB CYS 27 2HB CYS 27 6.258 -3.308 1.218 180 2HB CYS 27 1HB CYS 27 7.464 -2.057 1.462 181 H MET 28 H MET 28 4.378 -2.409 -0.298 182 HA MET 28 HA MET 28 5.650 -0.933 -2.334 183 1HB MET 28 2HB MET 28 3.003 -2.401 -2.367 184 2HB MET 28 1HB MET 28 3.927 -1.918 -3.785 185 1HG MET 28 2HG MET 28 5.795 -3.359 -2.966 186 2HG MET 28 1HG MET 28 4.720 -3.928 -1.692 187 1HE MET 28 1HE MET 28 5.389 -4.248 -5.746 188 2HE MET 28 2HE MET 28 5.431 -5.976 -5.397 189 3HE MET 28 3HE MET 28 6.395 -4.858 -4.433 190 H LEU 29 H LEU 29 3.024 -0.325 -0.223 191 HA LEU 29 HA LEU 29 1.711 1.673 -1.740 192 1HB LEU 29 2HB LEU 29 1.414 0.423 0.819 193 2HB LEU 29 1HB LEU 29 1.323 2.166 1.012 194 HG LEU 29 HG LEU 29 -0.436 0.381 -0.623 195 1HD1 LEU 29 1HD1 LEU 29 -1.917 2.288 0.713 196 2HD1 LEU 29 2HD1 LEU 29 -0.641 1.855 1.852 197 3HD1 LEU 29 3HD1 LEU 29 -1.693 0.604 1.189 198 1HD2 LEU 29 1HD2 LEU 29 0.093 3.305 -0.927 199 2HD2 LEU 29 2HD2 LEU 29 -1.481 2.621 -1.315 200 3HD2 LEU 29 3HD2 LEU 29 -0.047 2.065 -2.168 201 H LEU 30 H LEU 30 4.077 1.782 0.907 202 HA LEU 30 HA LEU 30 4.304 4.529 1.151 203 1HB LEU 30 2HB LEU 30 6.696 2.694 1.193 204 2HB LEU 30 1HB LEU 30 6.469 4.183 2.088 205 HG LEU 30 HG LEU 30 5.313 1.475 2.618 206 1HD1 LEU 30 1HD1 LEU 30 7.072 1.584 4.003 207 2HD1 LEU 30 2HD1 LEU 30 6.014 2.595 4.987 208 3HD1 LEU 30 3HD1 LEU 30 7.180 3.339 3.893 209 1HD2 LEU 30 1HD2 LEU 30 3.362 2.793 2.724 210 2HD2 LEU 30 2HD2 LEU 30 4.215 4.134 3.488 211 3HD2 LEU 30 3HD2 LEU 30 3.924 2.647 4.389 212 H GLY 31 H GLY 31 5.507 2.334 -1.280 213 1HA GLY 31 2HA GLY 31 7.208 4.202 -2.617 214 2HA GLY 31 1HA GLY 31 6.562 2.712 -3.301 215 H ALA 32 H ALA 32 3.823 3.422 -2.675 216 HA ALA 32 HA ALA 32 3.188 4.888 -5.047 217 1HB ALA 32 1HB ALA 32 1.540 3.728 -2.819 218 2HB ALA 32 2HB ALA 32 1.714 3.134 -4.470 219 3HB ALA 32 3HB ALA 32 0.828 4.627 -4.158 220 H SER 33 H SER 33 2.260 5.445 -1.638 221 HA SER 33 HA SER 33 1.405 8.050 -1.899 222 1HB SER 33 2HB SER 33 2.914 7.823 0.544 223 2HB SER 33 1HB SER 33 1.164 7.853 0.330 224 HG SER 33 HG SER 33 1.895 5.914 1.317 225 H CYS 34 H CYS 34 4.569 6.714 -1.950 226 HA CYS 34 HA CYS 34 6.009 9.163 -1.592 227 1HB CYS 34 2HB CYS 34 7.128 7.138 -1.003 228 2HB CYS 34 1HB CYS 34 6.809 6.426 -2.582 229 H ARG 35 H ARG 35 4.689 7.401 -4.315 230 HA ARG 35 HA ARG 35 6.141 8.540 -6.402 231 1HB ARG 35 2HB ARG 35 3.434 7.340 -6.128 232 2HB ARG 35 1HB ARG 35 3.715 8.327 -7.550 233 1HG ARG 35 2HG ARG 35 4.238 5.668 -7.354 234 2HG ARG 35 1HG ARG 35 4.959 6.762 -8.532 235 1HD ARG 35 2HD ARG 35 6.980 6.765 -7.492 236 2HD ARG 35 1HD ARG 35 6.278 6.585 -5.887 237 HE ARG 35 HE ARG 35 6.681 4.360 -6.077 238 1HH1 ARG 35 1HH1 ARG 35 6.261 5.657 -9.281 239 2HH1 ARG 35 2HH1 ARG 35 6.536 4.141 -10.071 240 1HH2 ARG 35 1HH2 ARG 35 7.057 2.360 -7.109 241 2HH2 ARG 35 2HH2 ARG 35 6.995 2.269 -8.838 242 H SER 36 H SER 36 3.482 9.692 -4.487 243 HA SER 36 HA SER 36 3.442 12.259 -5.927 244 1HB SER 36 2HB SER 36 1.305 10.954 -5.367 245 2HB SER 36 1HB SER 36 1.607 11.393 -3.693 246 HG SER 36 HG SER 36 1.546 13.593 -4.354 247 H ASP 37 H ASP 37 3.163 11.148 -2.604 248 HA ASP 37 HA ASP 37 5.384 12.407 -1.508 249 1HB ASP 37 2HB ASP 37 4.317 14.532 -2.034 250 2HB ASP 37 1HB ASP 37 2.819 14.003 -1.275 251 H THR 38 H THR 38 1.993 12.354 -0.508 252 HA THR 38 HA THR 38 2.309 9.946 0.996 253 HB THR 38 HB THR 38 3.356 11.754 2.443 254 HG1 THR 38 1HG THR 38 1.129 10.579 3.701 255 1HG2 THR 38 1HG2 THR 38 0.930 13.081 1.971 256 2HG2 THR 38 2HG2 THR 38 2.245 13.562 3.042 257 3HG2 THR 38 3HG2 THR 38 0.917 12.583 3.662 258 HA PRO 39 HA PRO 39 -2.112 11.362 0.198 259 1HB PRO 39 2HB PRO 39 -2.649 11.060 -2.368 260 2HB PRO 39 1HB PRO 39 -1.714 12.466 -1.837 261 1HG PRO 39 2HG PRO 39 -0.744 9.900 -3.051 262 2HG PRO 39 1HG PRO 39 -0.256 11.564 -3.423 263 1HD PRO 39 2HD PRO 39 1.117 9.854 -1.726 264 2HD PRO 39 1HD PRO 39 1.239 11.617 -1.721 265 H ILE 40 H ILE 40 -0.745 8.817 0.781 266 HA ILE 40 HA ILE 40 -2.956 7.048 0.000 267 HB ILE 40 HB ILE 40 -0.129 6.031 0.044 268 1HG1 ILE 40 2HG1 ILE 40 -0.898 7.870 -1.795 269 2HG1 ILE 40 1HG1 ILE 40 0.261 6.592 -2.117 270 1HG2 ILE 40 1HG2 ILE 40 -1.348 4.149 0.121 271 2HG2 ILE 40 2HG2 ILE 40 -1.533 4.426 -1.610 272 3HG2 ILE 40 3HG2 ILE 40 -2.800 4.936 -0.496 273 1HD1 ILE 40 1HD1 ILE 40 -1.319 5.294 -3.251 274 2HD1 ILE 40 2HD1 ILE 40 -1.554 6.944 -3.827 275 3HD1 ILE 40 3HD1 ILE 40 -2.665 6.256 -2.643 276 H GLU 41 H GLU 41 -3.734 5.826 1.625 277 HA GLU 41 HA GLU 41 -2.065 5.549 4.044 278 1HB GLU 41 2HB GLU 41 -4.431 7.052 3.843 279 2HB GLU 41 1HB GLU 41 -4.876 5.582 4.698 280 1HG GLU 41 2HG GLU 41 -2.970 6.006 6.255 281 2HG GLU 41 1HG GLU 41 -2.753 7.567 5.467 282 H LEU 42 H LEU 42 -3.411 3.894 5.588 283 HA LEU 42 HA LEU 42 -4.010 1.572 3.875 284 1HB LEU 42 2HB LEU 42 -2.044 1.831 5.895 285 2HB LEU 42 1HB LEU 42 -3.280 0.753 6.516 286 HG LEU 42 HG LEU 42 -1.487 -0.492 5.398 287 1HD1 LEU 42 1HD1 LEU 42 -3.505 -1.023 3.417 288 2HD1 LEU 42 2HD1 LEU 42 -4.229 -0.777 5.007 289 3HD1 LEU 42 3HD1 LEU 42 -2.985 -2.006 4.785 290 1HD2 LEU 42 1HD2 LEU 42 -1.352 -0.312 2.896 291 2HD2 LEU 42 2HD2 LEU 42 -0.698 1.062 3.789 292 3HD2 LEU 42 3HD2 LEU 42 -2.285 1.178 3.028 293 H VAL 43 H VAL 43 -5.743 0.294 4.370 294 HA VAL 43 HA VAL 43 -7.448 1.202 6.590 295 HB VAL 43 HB VAL 43 -9.018 0.083 4.451 296 1HG1 VAL 43 1HG1 VAL 43 -9.023 2.876 5.575 297 2HG1 VAL 43 2HG1 VAL 43 -9.775 1.491 6.368 298 3HG1 VAL 43 3HG1 VAL 43 -10.358 2.029 4.793 299 1HG2 VAL 43 1HG2 VAL 43 -7.097 2.252 3.723 300 2HG2 VAL 43 2HG2 VAL 43 -8.707 2.225 3.002 301 3HG2 VAL 43 3HG2 VAL 43 -7.620 0.854 2.783 302 H HIS 44 H HIS 44 -6.873 -1.445 4.295 303 HA HIS 44 HA HIS 44 -7.300 -3.354 6.477 304 1HB HIS 44 2HB HIS 44 -8.451 -4.289 3.957 305 2HB HIS 44 1HB HIS 44 -9.114 -4.344 5.588 306 HD1 HIS 44 1HD HIS 44 -10.312 -2.090 6.408 307 HD2 HIS 44 2HD HIS 44 -9.521 -2.360 2.341 308 HE1 HIS 44 1HE HIS 44 -11.703 -0.297 5.332 309 HE2 HIS 44 2HE HIS 44 -11.260 -0.519 2.863 310 H LYS 45 H LYS 45 -6.356 -5.428 6.135 311 HA LYS 45 HA LYS 45 -4.057 -5.308 4.336 312 1HB LYS 45 2HB LYS 45 -4.639 -7.374 6.459 313 2HB LYS 45 1HB LYS 45 -3.104 -7.072 5.659 314 1HG LYS 45 2HG LYS 45 -3.973 -4.653 6.875 315 2HG LYS 45 1HG LYS 45 -4.085 -5.957 8.059 316 1HD LYS 45 2HD LYS 45 -1.766 -6.568 7.627 317 2HD LYS 45 1HD LYS 45 -1.648 -5.302 6.403 318 1HE LYS 45 2HE LYS 45 -0.658 -4.441 8.379 319 2HE LYS 45 1HE LYS 45 -2.224 -3.651 8.208 320 1HZ LYS 45 1HZ LYS 45 -3.143 -5.196 9.821 321 2HZ LYS 45 2HZ LYS 45 -1.830 -4.359 10.483 322 3HZ LYS 45 3HZ LYS 45 -1.642 -5.964 9.980 323 H GLY 46 H GLY 46 -6.021 -5.630 2.685 324 1HA GLY 46 2HA GLY 46 -5.584 -8.077 1.415 325 2HA GLY 46 1HA GLY 46 -7.057 -8.242 2.358 326 H ARG 47 H ARG 47 -8.262 -8.524 0.440 327 HA ARG 47 HA ARG 47 -8.337 -6.395 -1.511 328 1HB ARG 47 2HB ARG 47 -10.507 -8.354 -1.610 329 2HB ARG 47 1HB ARG 47 -9.357 -7.886 -2.854 330 1HG ARG 47 2HG ARG 47 -7.661 -9.313 -1.650 331 2HG ARG 47 1HG ARG 47 -9.002 -9.926 -0.680 332 1HD ARG 47 2HD ARG 47 -9.924 -11.071 -2.429 333 2HD ARG 47 1HD ARG 47 -9.300 -9.947 -3.635 334 HE ARG 47 HE ARG 47 -7.094 -11.211 -2.588 335 1HH1 ARG 47 1HH1 ARG 47 -10.007 -12.177 -4.235 336 2HH1 ARG 47 2HH1 ARG 47 -9.284 -13.571 -4.964 337 1HH2 ARG 47 1HH2 ARG 47 -6.135 -13.044 -3.543 338 2HH2 ARG 47 2HH2 ARG 47 -7.083 -14.065 -4.570 339 H CYS 48 H CYS 48 -8.877 -5.068 0.628 340 HA CYS 48 HA CYS 48 -10.410 -3.919 1.890 341 1HB CYS 48 2HB CYS 48 -11.242 -3.825 -0.955 342 2HB CYS 48 1HB CYS 48 -12.374 -3.178 0.230 Start of MODEL 12 1 1H LYS 1 1HT LYS 1 5.530 4.227 10.667 2 2H LYS 1 2HT LYS 1 6.575 5.226 11.593 3 3H LYS 1 3HT LYS 1 7.002 3.595 11.276 4 HA LYS 1 HA LYS 1 7.685 5.819 9.852 5 1HB LYS 1 2HB LYS 1 8.753 4.100 8.399 6 2HB LYS 1 1HB LYS 1 9.036 3.838 10.113 7 1HG LYS 1 2HG LYS 1 8.160 1.809 10.006 8 2HG LYS 1 1HG LYS 1 6.675 2.433 9.284 9 1HD LYS 1 2HD LYS 1 7.256 1.682 7.266 10 2HD LYS 1 1HD LYS 1 8.849 2.431 7.379 11 1HE LYS 1 2HE LYS 1 8.959 -0.021 7.099 12 2HE LYS 1 1HE LYS 1 9.704 0.532 8.597 13 1HZ LYS 1 1HZ LYS 1 7.617 -1.315 8.263 14 2HZ LYS 1 2HZ LYS 1 7.022 0.007 9.134 15 3HZ LYS 1 3HZ LYS 1 8.378 -0.833 9.696 16 HA PRO 2 HA PRO 2 3.931 5.536 7.183 17 1HB PRO 2 2HB PRO 2 3.172 8.082 7.318 18 2HB PRO 2 1HB PRO 2 2.869 6.987 8.676 19 1HG PRO 2 2HG PRO 2 5.089 8.973 8.313 20 2HG PRO 2 1HG PRO 2 4.058 8.709 9.731 21 1HD PRO 2 2HD PRO 2 6.565 7.659 9.479 22 2HD PRO 2 1HD PRO 2 5.276 6.892 10.431 23 H ASP 3 H ASP 3 6.638 5.685 6.344 24 HA ASP 3 HA ASP 3 6.295 7.282 3.924 25 1HB ASP 3 2HB ASP 3 8.827 7.865 4.182 26 2HB ASP 3 1HB ASP 3 7.626 8.821 5.044 27 H CYS 4 H CYS 4 8.100 6.760 2.316 28 HA CYS 4 HA CYS 4 8.027 4.303 1.336 29 1HB CYS 4 2HB CYS 4 10.263 6.278 1.398 30 2HB CYS 4 1HB CYS 4 10.579 4.683 0.724 31 HA PRO 5 HA PRO 5 9.944 1.582 4.273 32 1HB PRO 5 2HB PRO 5 9.644 -0.698 2.954 33 2HB PRO 5 1HB PRO 5 8.225 0.227 3.465 34 1HG PRO 5 2HG PRO 5 9.494 0.043 0.763 35 2HG PRO 5 1HG PRO 5 7.777 0.070 1.193 36 1HD PRO 5 2HD PRO 5 9.273 2.267 0.339 37 2HD PRO 5 1HD PRO 5 7.715 2.348 1.179 38 H LEU 6 H LEU 6 11.371 -0.633 3.797 39 HA LEU 6 HA LEU 6 13.661 0.135 2.129 40 1HB LEU 6 2HB LEU 6 14.001 -1.095 4.854 41 2HB LEU 6 1HB LEU 6 15.236 -0.407 3.818 42 HG LEU 6 HG LEU 6 13.040 1.267 5.011 43 1HD1 LEU 6 1HD1 LEU 6 14.318 1.721 6.896 44 2HD1 LEU 6 2HD1 LEU 6 15.789 1.065 6.179 45 3HD1 LEU 6 3HD1 LEU 6 14.501 -0.022 6.698 46 1HD2 LEU 6 1HD2 LEU 6 14.379 2.095 3.050 47 2HD2 LEU 6 2HD2 LEU 6 15.800 2.041 4.093 48 3HD2 LEU 6 3HD2 LEU 6 14.451 3.104 4.495 49 H ILE 7 H ILE 7 12.027 -1.523 1.017 50 HA ILE 7 HA ILE 7 11.913 -3.555 -0.005 51 HB ILE 7 HB ILE 7 14.463 -4.005 1.529 52 1HG1 ILE 7 2HG1 ILE 7 14.306 -4.171 -1.421 53 2HG1 ILE 7 1HG1 ILE 7 14.015 -2.580 -0.724 54 1HG2 ILE 7 1HG2 ILE 7 12.813 -5.952 0.006 55 2HG2 ILE 7 2HG2 ILE 7 13.806 -6.191 1.444 56 3HG2 ILE 7 3HG2 ILE 7 14.568 -6.041 -0.139 57 1HD1 ILE 7 1HD1 ILE 7 16.199 -3.020 0.582 58 2HD1 ILE 7 2HD1 ILE 7 16.285 -2.567 -1.121 59 3HD1 ILE 7 3HD1 ILE 7 16.483 -4.254 -0.645 60 H CYS 8 H CYS 8 10.015 -4.300 0.811 61 HA CYS 8 HA CYS 8 9.943 -5.499 3.451 62 1HB CYS 8 2HB CYS 8 8.062 -4.156 1.866 63 2HB CYS 8 1HB CYS 8 7.485 -5.809 2.025 64 H THR 9 H THR 9 8.259 -6.687 0.584 65 HA THR 9 HA THR 9 9.737 -9.192 0.727 66 HB THR 9 HB THR 9 7.992 -9.673 2.266 67 HG1 THR 9 1HG THR 9 7.883 -11.468 1.193 68 1HG2 THR 9 1HG2 THR 9 5.812 -9.077 2.146 69 2HG2 THR 9 2HG2 THR 9 5.782 -9.102 0.383 70 3HG2 THR 9 3HG2 THR 9 6.514 -7.741 1.233 71 H MET 10 H MET 10 7.238 -7.284 -0.863 72 HA MET 10 HA MET 10 6.629 -7.072 -3.038 73 1HB MET 10 2HB MET 10 8.352 -6.798 -4.464 74 2HB MET 10 1HB MET 10 9.353 -7.110 -3.056 75 1HG MET 10 2HG MET 10 9.141 -9.596 -3.789 76 2HG MET 10 1HG MET 10 8.695 -8.904 -5.346 77 1HE MET 10 1HE MET 10 11.257 -8.139 -2.474 78 2HE MET 10 2HE MET 10 12.779 -8.555 -3.262 79 3HE MET 10 3HE MET 10 11.583 -9.810 -2.935 80 H GLN 11 H GLN 11 6.511 -9.775 -1.455 81 HA GLN 11 HA GLN 11 6.210 -11.671 -3.618 82 1HB GLN 11 2HB GLN 11 7.082 -12.184 -1.250 83 2HB GLN 11 1HB GLN 11 5.395 -12.142 -0.762 84 1HG GLN 11 2HG GLN 11 5.764 -14.383 -1.143 85 2HG GLN 11 1HG GLN 11 5.033 -13.848 -2.656 86 1HE2 GLN 11 1HE2 GLN 11 6.667 -16.156 -2.256 87 2HE2 GLN 11 2HE2 GLN 11 8.073 -15.967 -3.243 88 H TYR 12 H TYR 12 3.962 -11.029 -0.933 89 HA TYR 12 HA TYR 12 1.906 -9.988 -2.493 90 1HB TYR 12 2HB TYR 12 2.247 -12.763 -2.852 91 2HB TYR 12 1HB TYR 12 0.800 -12.546 -1.880 92 HD1 TYR 12 1HD TYR 12 -0.718 -13.317 -3.596 93 HD2 TYR 12 2HD TYR 12 1.910 -10.053 -4.344 94 HE1 TYR 12 1HE TYR 12 -1.994 -12.759 -5.621 95 HE2 TYR 12 2HE TYR 12 0.638 -9.487 -6.370 96 HH TYR 12 HH TYR 12 -0.864 -10.681 -7.993 97 H ASP 13 H ASP 13 1.495 -8.690 -0.854 98 HA ASP 13 HA ASP 13 0.031 -9.803 1.417 99 1HB ASP 13 2HB ASP 13 2.585 -8.968 1.825 100 2HB ASP 13 1HB ASP 13 1.731 -7.439 2.011 101 HA PRO 14 HA PRO 14 -1.684 -6.336 -1.408 102 1HB PRO 14 2HB PRO 14 -4.137 -7.724 -1.434 103 2HB PRO 14 1HB PRO 14 -2.952 -7.643 -2.740 104 1HG PRO 14 2HG PRO 14 -3.337 -9.740 -0.656 105 2HG PRO 14 1HG PRO 14 -2.876 -9.919 -2.360 106 1HD PRO 14 2HD PRO 14 -1.047 -10.166 -0.453 107 2HD PRO 14 1HD PRO 14 -0.660 -9.279 -1.946 108 H VAL 15 H VAL 15 -1.996 -4.701 -0.034 109 HA VAL 15 HA VAL 15 -4.099 -4.975 1.996 110 HB VAL 15 HB VAL 15 -2.947 -3.229 3.257 111 1HG1 VAL 15 1HG1 VAL 15 -2.085 -5.881 2.938 112 2HG1 VAL 15 2HG1 VAL 15 -1.860 -4.834 4.339 113 3HG1 VAL 15 3HG1 VAL 15 -0.630 -4.893 3.076 114 1HG2 VAL 15 1HG2 VAL 15 -1.864 -2.270 1.147 115 2HG2 VAL 15 2HG2 VAL 15 -0.598 -3.465 1.424 116 3HG2 VAL 15 3HG2 VAL 15 -0.939 -2.240 2.645 117 H CYS 16 H CYS 16 -5.680 -3.540 1.996 118 HA CYS 16 HA CYS 16 -5.969 -1.858 -0.307 119 1HB CYS 16 2HB CYS 16 -7.671 -3.145 1.516 120 2HB CYS 16 1HB CYS 16 -7.968 -1.430 1.675 121 H GLY 17 H GLY 17 -5.253 0.148 -0.446 122 1HA GLY 17 2HA GLY 17 -4.620 1.563 2.044 123 2HA GLY 17 1HA GLY 17 -3.892 1.883 0.481 124 H SER 18 H SER 18 -5.431 3.447 2.574 125 HA SER 18 HA SER 18 -7.871 4.329 1.724 126 1HB SER 18 2HB SER 18 -6.584 5.062 3.798 127 2HB SER 18 1HB SER 18 -5.728 6.194 2.751 128 HG SER 18 HG SER 18 -8.549 6.094 3.038 129 H ASP 19 H ASP 19 -8.129 4.382 -0.363 130 HA ASP 19 HA ASP 19 -7.844 6.648 -1.855 131 1HB ASP 19 2HB ASP 19 -5.318 5.595 -1.619 132 2HB ASP 19 1HB ASP 19 -5.869 4.863 -3.122 133 H GLY 20 H GLY 20 -7.931 3.198 -1.661 134 1HA GLY 20 2HA GLY 20 -9.832 2.018 -2.531 135 2HA GLY 20 1HA GLY 20 -9.847 3.140 -3.886 136 H ILE 21 H ILE 21 -6.920 1.650 -2.587 137 HA ILE 21 HA ILE 21 -6.874 -0.110 -4.947 138 HB ILE 21 HB ILE 21 -4.736 1.861 -4.188 139 1HG1 ILE 21 2HG1 ILE 21 -6.534 2.628 -5.699 140 2HG1 ILE 21 1HG1 ILE 21 -4.967 2.590 -6.501 141 1HG2 ILE 21 1HG2 ILE 21 -3.421 -0.005 -4.569 142 2HG2 ILE 21 2HG2 ILE 21 -3.507 0.728 -6.171 143 3HG2 ILE 21 3HG2 ILE 21 -4.522 -0.660 -5.781 144 1HD1 ILE 21 1HD1 ILE 21 -6.521 1.729 -8.039 145 2HD1 ILE 21 2HD1 ILE 21 -7.265 0.689 -6.825 146 3HD1 ILE 21 3HD1 ILE 21 -5.641 0.335 -7.414 147 H THR 22 H THR 22 -6.124 -2.085 -4.618 148 HA THR 22 HA THR 22 -5.138 -2.786 -1.967 149 HB THR 22 HB THR 22 -5.857 -4.529 -4.336 150 HG1 THR 22 1HG THR 22 -7.749 -3.844 -3.604 151 1HG2 THR 22 1HG2 THR 22 -5.423 -5.380 -1.487 152 2HG2 THR 22 2HG2 THR 22 -4.237 -5.584 -2.778 153 3HG2 THR 22 3HG2 THR 22 -5.795 -6.406 -2.872 154 H TYR 23 H TYR 23 -3.052 -2.154 -1.848 155 HA TYR 23 HA TYR 23 -1.223 -2.494 -4.019 156 1HB TYR 23 2HB TYR 23 -0.685 -1.681 -1.163 157 2HB TYR 23 1HB TYR 23 0.374 -1.440 -2.546 158 HD1 TYR 23 1HD TYR 23 -2.616 -0.281 -0.822 159 HD2 TYR 23 2HD TYR 23 -0.242 0.182 -4.323 160 HE1 TYR 23 1HE TYR 23 -3.805 1.808 -1.342 161 HE2 TYR 23 2HE TYR 23 -1.417 2.281 -4.841 162 HH TYR 23 HH TYR 23 -4.216 3.322 -3.020 163 H GLY 24 H GLY 24 0.254 -3.963 -4.354 164 1HA GLY 24 2HA GLY 24 0.138 -6.538 -3.629 165 2HA GLY 24 1HA GLY 24 1.675 -5.757 -3.982 166 H ASN 25 H ASN 25 1.468 -3.958 -1.745 167 HA ASN 25 HA ASN 25 1.264 -5.470 0.646 168 1HB ASN 25 2HB ASN 25 4.071 -4.703 -0.174 169 2HB ASN 25 1HB ASN 25 3.597 -5.490 1.322 170 1HD2 ASN 25 1HD2 ASN 25 4.910 -5.981 -1.637 171 2HD2 ASN 25 2HD2 ASN 25 4.592 -7.669 -1.816 172 H ALA 26 H ALA 26 1.399 -4.208 2.502 173 HA ALA 26 HA ALA 26 0.701 -1.527 2.279 174 1HB ALA 26 1HB ALA 26 0.574 -1.521 4.551 175 2HB ALA 26 2HB ALA 26 2.122 -2.343 4.747 176 3HB ALA 26 3HB ALA 26 0.682 -3.265 4.315 177 H CYS 27 H CYS 27 3.769 -3.092 2.311 178 HA CYS 27 HA CYS 27 5.340 -0.754 2.848 179 1HB CYS 27 2HB CYS 27 5.866 -3.562 2.016 180 2HB CYS 27 1HB CYS 27 7.104 -2.364 1.652 181 H MET 28 H MET 28 4.242 -2.528 0.020 182 HA MET 28 HA MET 28 5.687 -1.111 -1.924 183 1HB MET 28 2HB MET 28 2.934 -2.353 -2.155 184 2HB MET 28 1HB MET 28 4.012 -1.971 -3.492 185 1HG MET 28 2HG MET 28 5.417 -3.623 -1.651 186 2HG MET 28 1HG MET 28 3.847 -4.355 -1.977 187 1HE MET 28 1HE MET 28 7.191 -4.569 -2.645 188 2HE MET 28 2HE MET 28 7.321 -3.206 -3.755 189 3HE MET 28 3HE MET 28 7.477 -4.856 -4.361 190 H LEU 29 H LEU 29 3.041 -0.294 0.065 191 HA LEU 29 HA LEU 29 2.022 1.826 -1.550 192 1HB LEU 29 2HB LEU 29 1.374 0.554 0.961 193 2HB LEU 29 1HB LEU 29 1.304 2.302 1.113 194 HG LEU 29 HG LEU 29 -0.332 0.495 -0.604 195 1HD1 LEU 29 1HD1 LEU 29 -0.723 2.008 1.753 196 2HD1 LEU 29 2HD1 LEU 29 -1.886 1.007 0.881 197 3HD1 LEU 29 3HD1 LEU 29 -1.716 2.716 0.478 198 1HD2 LEU 29 1HD2 LEU 29 -1.158 2.852 -1.502 199 2HD2 LEU 29 2HD2 LEU 29 0.140 1.955 -2.291 200 3HD2 LEU 29 3HD2 LEU 29 0.524 3.266 -1.188 201 H LEU 30 H LEU 30 3.931 1.689 1.437 202 HA LEU 30 HA LEU 30 4.366 4.381 1.789 203 1HB LEU 30 2HB LEU 30 6.273 2.087 2.263 204 2HB LEU 30 1HB LEU 30 6.556 3.719 2.834 205 HG LEU 30 HG LEU 30 4.023 2.346 3.607 206 1HD1 LEU 30 1HD1 LEU 30 5.474 0.613 4.177 207 2HD1 LEU 30 2HD1 LEU 30 5.332 1.554 5.662 208 3HD1 LEU 30 3HD1 LEU 30 6.764 1.721 4.646 209 1HD2 LEU 30 1HD2 LEU 30 3.840 4.206 4.802 210 2HD2 LEU 30 2HD2 LEU 30 5.445 4.733 4.294 211 3HD2 LEU 30 3HD2 LEU 30 5.261 3.719 5.725 212 H GLY 31 H GLY 31 5.664 2.210 -0.590 213 1HA GLY 31 2HA GLY 31 7.731 4.014 -1.476 214 2HA GLY 31 1HA GLY 31 7.185 2.561 -2.306 215 H ALA 32 H ALA 32 4.400 3.332 -2.226 216 HA ALA 32 HA ALA 32 4.355 4.927 -4.618 217 1HB ALA 32 1HB ALA 32 2.573 3.115 -3.250 218 2HB ALA 32 2HB ALA 32 2.633 3.566 -4.954 219 3HB ALA 32 3HB ALA 32 1.731 4.560 -3.808 220 H SER 33 H SER 33 2.915 5.296 -1.373 221 HA SER 33 HA SER 33 1.807 7.828 -1.824 222 1HB SER 33 2HB SER 33 1.115 7.699 0.327 223 2HB SER 33 1HB SER 33 1.703 6.041 0.216 224 HG SER 33 HG SER 33 2.880 6.654 1.858 225 H CYS 34 H CYS 34 5.059 6.900 -0.890 226 HA CYS 34 HA CYS 34 5.745 9.660 -0.279 227 1HB CYS 34 2HB CYS 34 7.175 8.687 1.115 228 2HB CYS 34 1HB CYS 34 6.780 7.112 0.461 229 H ARG 35 H ARG 35 6.005 7.514 -3.005 230 HA ARG 35 HA ARG 35 7.783 9.484 -4.291 231 1HB ARG 35 2HB ARG 35 7.460 6.533 -4.767 232 2HB ARG 35 1HB ARG 35 8.254 7.587 -5.928 233 1HG ARG 35 2HG ARG 35 10.026 8.042 -4.499 234 2HG ARG 35 1HG ARG 35 9.130 7.527 -3.068 235 1HD ARG 35 2HD ARG 35 9.957 5.481 -3.263 236 2HD ARG 35 1HD ARG 35 9.281 5.339 -4.884 237 HE ARG 35 HE ARG 35 11.449 6.661 -5.478 238 1HH1 ARG 35 1HH1 ARG 35 11.126 4.078 -3.150 239 2HH1 ARG 35 2HH1 ARG 35 12.770 3.562 -3.312 240 1HH2 ARG 35 1HH2 ARG 35 13.607 5.978 -5.694 241 2HH2 ARG 35 2HH2 ARG 35 14.177 4.636 -4.761 242 H SER 36 H SER 36 4.646 8.983 -4.107 243 HA SER 36 HA SER 36 4.112 9.159 -6.977 244 1HB SER 36 2HB SER 36 2.845 7.499 -5.693 245 2HB SER 36 1HB SER 36 2.197 8.772 -4.668 246 HG SER 36 HG SER 36 1.697 8.277 -7.402 247 H ASP 37 H ASP 37 1.865 10.541 -4.708 248 HA ASP 37 HA ASP 37 2.806 13.233 -4.971 249 1HB ASP 37 2HB ASP 37 1.865 13.079 -7.169 250 2HB ASP 37 1HB ASP 37 0.401 12.319 -6.554 251 H THR 38 H THR 38 0.133 11.066 -4.207 252 HA THR 38 HA THR 38 -0.665 12.886 -2.037 253 HB THR 38 HB THR 38 -2.689 11.071 -2.174 254 HG1 THR 38 1HG THR 38 -2.554 10.066 -3.996 255 1HG2 THR 38 1HG2 THR 38 -3.036 13.169 -4.165 256 2HG2 THR 38 2HG2 THR 38 -2.464 13.751 -2.603 257 3HG2 THR 38 3HG2 THR 38 -3.958 12.821 -2.703 258 HA PRO 39 HA PRO 39 1.000 9.853 0.736 259 1HB PRO 39 2HB PRO 39 0.066 10.905 3.042 260 2HB PRO 39 1HB PRO 39 1.402 11.630 2.140 261 1HG PRO 39 2HG PRO 39 -1.489 12.406 2.195 262 2HG PRO 39 1HG PRO 39 -0.051 13.443 2.236 263 1HD PRO 39 2HD PRO 39 -1.502 13.006 -0.023 264 2HD PRO 39 1HD PRO 39 0.241 13.341 -0.041 265 H ILE 40 H ILE 40 -0.672 8.382 -0.359 266 HA ILE 40 HA ILE 40 -3.214 7.915 0.595 267 HB ILE 40 HB ILE 40 -3.012 5.672 -0.251 268 1HG1 ILE 40 2HG1 ILE 40 -0.300 5.953 0.590 269 2HG1 ILE 40 1HG1 ILE 40 -1.125 4.502 0.034 270 1HG2 ILE 40 1HG2 ILE 40 -3.290 7.233 -1.979 271 2HG2 ILE 40 2HG2 ILE 40 -1.975 6.190 -2.520 272 3HG2 ILE 40 3HG2 ILE 40 -1.619 7.786 -1.861 273 1HD1 ILE 40 1HD1 ILE 40 -0.454 4.888 -2.209 274 2HD1 ILE 40 2HD1 ILE 40 0.972 5.068 -1.187 275 3HD1 ILE 40 3HD1 ILE 40 0.152 6.496 -1.815 276 H GLU 41 H GLU 41 -3.854 5.863 1.868 277 HA GLU 41 HA GLU 41 -2.036 5.480 4.155 278 1HB GLU 41 2HB GLU 41 -5.002 5.832 4.520 279 2HB GLU 41 1HB GLU 41 -3.752 5.819 5.754 280 1HG GLU 41 2HG GLU 41 -2.968 7.895 4.163 281 2HG GLU 41 1HG GLU 41 -4.726 8.007 4.091 282 H LEU 42 H LEU 42 -3.301 3.760 5.701 283 HA LEU 42 HA LEU 42 -4.058 1.519 3.944 284 1HB LEU 42 2HB LEU 42 -1.851 1.688 5.718 285 2HB LEU 42 1HB LEU 42 -2.999 0.564 6.422 286 HG LEU 42 HG LEU 42 -1.329 -0.577 5.019 287 1HD1 LEU 42 1HD1 LEU 42 -4.156 -0.823 4.871 288 2HD1 LEU 42 2HD1 LEU 42 -2.925 -2.077 4.728 289 3HD1 LEU 42 3HD1 LEU 42 -3.472 -1.208 3.293 290 1HD2 LEU 42 1HD2 LEU 42 -2.496 0.353 2.500 291 2HD2 LEU 42 2HD2 LEU 42 -0.814 0.028 2.920 292 3HD2 LEU 42 3HD2 LEU 42 -1.553 1.569 3.359 293 H VAL 43 H VAL 43 -5.906 0.492 4.425 294 HA VAL 43 HA VAL 43 -7.231 1.209 6.958 295 HB VAL 43 HB VAL 43 -8.745 0.350 4.514 296 1HG1 VAL 43 1HG1 VAL 43 -10.542 1.642 5.578 297 2HG1 VAL 43 2HG1 VAL 43 -9.457 2.038 6.911 298 3HG1 VAL 43 3HG1 VAL 43 -9.936 0.364 6.631 299 1HG2 VAL 43 1HG2 VAL 43 -9.058 2.707 3.923 300 2HG2 VAL 43 2HG2 VAL 43 -7.364 2.229 3.807 301 3HG2 VAL 43 3HG2 VAL 43 -7.922 3.173 5.188 302 H HIS 44 H HIS 44 -6.665 -1.347 4.598 303 HA HIS 44 HA HIS 44 -7.066 -3.325 6.702 304 1HB HIS 44 2HB HIS 44 -8.273 -4.304 4.263 305 2HB HIS 44 1HB HIS 44 -8.949 -4.227 5.887 306 HD1 HIS 44 1HD HIS 44 -10.087 -1.863 6.526 307 HD2 HIS 44 2HD HIS 44 -9.355 -2.529 2.493 308 HE1 HIS 44 1HE HIS 44 -11.499 -0.185 5.300 309 HE2 HIS 44 2HE HIS 44 -11.019 -0.585 2.860 310 H LYS 45 H LYS 45 -5.929 -5.261 6.365 311 HA LYS 45 HA LYS 45 -3.833 -5.040 4.340 312 1HB LYS 45 2HB LYS 45 -3.164 -7.253 5.766 313 2HB LYS 45 1HB LYS 45 -2.641 -5.623 6.161 314 1HG LYS 45 2HG LYS 45 -4.403 -5.394 7.780 315 2HG LYS 45 1HG LYS 45 -5.086 -6.952 7.310 316 1HD LYS 45 2HD LYS 45 -2.404 -7.468 7.910 317 2HD LYS 45 1HD LYS 45 -2.962 -6.367 9.172 318 1HE LYS 45 2HE LYS 45 -4.049 -8.027 10.167 319 2HE LYS 45 1HE LYS 45 -4.988 -8.313 8.702 320 1HZ LYS 45 1HZ LYS 45 -3.319 -9.803 7.905 321 2HZ LYS 45 2HZ LYS 45 -3.729 -10.273 9.477 322 3HZ LYS 45 3HZ LYS 45 -2.285 -9.438 9.194 323 H GLY 46 H GLY 46 -5.935 -5.559 2.937 324 1HA GLY 46 2HA GLY 46 -5.453 -8.106 1.797 325 2HA GLY 46 1HA GLY 46 -6.929 -8.149 2.750 326 H ARG 47 H ARG 47 -8.124 -8.559 0.842 327 HA ARG 47 HA ARG 47 -8.160 -6.529 -1.229 328 1HB ARG 47 2HB ARG 47 -10.277 -8.543 -1.320 329 2HB ARG 47 1HB ARG 47 -9.080 -8.114 -2.534 330 1HG ARG 47 2HG ARG 47 -7.410 -9.453 -1.247 331 2HG ARG 47 1HG ARG 47 -8.736 -10.002 -0.219 332 1HD ARG 47 2HD ARG 47 -8.795 -10.302 -3.209 333 2HD ARG 47 1HD ARG 47 -8.051 -11.509 -2.163 334 HE ARG 47 HE ARG 47 -10.548 -11.147 -1.119 335 1HH1 ARG 47 1HH1 ARG 47 -9.279 -12.006 -4.246 336 2HH1 ARG 47 2HH1 ARG 47 -10.654 -12.962 -4.687 337 1HH2 ARG 47 1HH2 ARG 47 -12.366 -12.407 -1.690 338 2HH2 ARG 47 2HH2 ARG 47 -12.409 -13.188 -3.235 339 H CYS 48 H CYS 48 -8.794 -5.149 0.867 340 HA CYS 48 HA CYS 48 -10.388 -3.985 2.031 341 1HB CYS 48 2HB CYS 48 -11.054 -3.966 -0.840 342 2HB CYS 48 1HB CYS 48 -12.343 -3.428 0.232 Start of MODEL 13 1 1H LYS 1 1HT LYS 1 5.026 5.874 6.431 2 2H LYS 1 2HT LYS 1 5.786 6.669 7.748 3 3H LYS 1 3HT LYS 1 6.152 5.028 7.406 4 HA LYS 1 HA LYS 1 7.426 7.288 6.507 5 1HB LYS 1 2HB LYS 1 7.603 4.365 5.743 6 2HB LYS 1 1HB LYS 1 8.828 5.568 5.367 7 1HG LYS 1 2HG LYS 1 8.176 5.576 8.181 8 2HG LYS 1 1HG LYS 1 8.687 3.977 7.634 9 1HD LYS 1 2HD LYS 1 10.805 4.643 7.610 10 2HD LYS 1 1HD LYS 1 10.405 5.925 6.465 11 1HE LYS 1 2HE LYS 1 9.862 6.260 9.391 12 2HE LYS 1 1HE LYS 1 11.473 6.548 8.739 13 1HZ LYS 1 1HZ LYS 1 10.803 8.399 7.647 14 2HZ LYS 1 2HZ LYS 1 9.666 8.444 8.898 15 3HZ LYS 1 3HZ LYS 1 9.231 7.833 7.382 16 HA PRO 2 HA PRO 2 5.037 7.709 2.676 17 1HB PRO 2 2HB PRO 2 5.281 10.342 2.418 18 2HB PRO 2 1HB PRO 2 4.249 9.668 3.688 19 1HG PRO 2 2HG PRO 2 7.058 10.701 3.886 20 2HG PRO 2 1HG PRO 2 5.676 11.028 4.947 21 1HD PRO 2 2HD PRO 2 7.613 9.161 5.487 22 2HD PRO 2 1HD PRO 2 5.952 9.069 6.106 23 H ASP 3 H ASP 3 7.736 6.793 2.750 24 HA ASP 3 HA ASP 3 8.819 8.176 0.387 25 1HB ASP 3 2HB ASP 3 11.088 7.665 1.180 26 2HB ASP 3 1HB ASP 3 10.218 8.665 2.340 27 H CYS 4 H CYS 4 9.870 6.879 -1.165 28 HA CYS 4 HA CYS 4 8.794 4.211 -1.361 29 1HB CYS 4 2HB CYS 4 10.639 5.753 -3.202 30 2HB CYS 4 1HB CYS 4 9.911 4.196 -3.580 31 HA PRO 5 HA PRO 5 12.520 2.360 0.240 32 1HB PRO 5 2HB PRO 5 11.531 -0.095 0.580 33 2HB PRO 5 1HB PRO 5 10.984 1.257 1.579 34 1HG PRO 5 2HG PRO 5 9.616 -0.101 -0.683 35 2HG PRO 5 1HG PRO 5 8.924 0.649 0.765 36 1HD PRO 5 2HD PRO 5 9.121 1.793 -1.817 37 2HD PRO 5 1HD PRO 5 8.644 2.617 -0.321 38 H LEU 6 H LEU 6 13.807 0.339 -0.240 39 HA LEU 6 HA LEU 6 13.870 -0.136 -3.140 40 1HB LEU 6 2HB LEU 6 16.266 -0.908 -2.603 41 2HB LEU 6 1HB LEU 6 15.927 0.812 -2.603 42 HG LEU 6 HG LEU 6 15.651 -0.506 0.019 43 1HD1 LEU 6 1HD1 LEU 6 18.118 -0.479 0.370 44 2HD1 LEU 6 2HD1 LEU 6 18.314 -0.289 -1.371 45 3HD1 LEU 6 3HD1 LEU 6 17.557 -1.743 -0.723 46 1HD2 LEU 6 1HD2 LEU 6 17.118 1.965 -0.897 47 2HD2 LEU 6 2HD2 LEU 6 16.750 1.516 0.768 48 3HD2 LEU 6 3HD2 LEU 6 15.443 1.924 -0.346 49 H ILE 7 H ILE 7 12.158 -1.690 -2.700 50 HA ILE 7 HA ILE 7 11.468 -3.863 -2.739 51 HB ILE 7 HB ILE 7 14.378 -4.444 -2.215 52 1HG1 ILE 7 2HG1 ILE 7 14.036 -5.551 -4.533 53 2HG1 ILE 7 1HG1 ILE 7 12.562 -4.590 -4.607 54 1HG2 ILE 7 1HG2 ILE 7 13.619 -6.843 -2.808 55 2HG2 ILE 7 2HG2 ILE 7 12.025 -6.287 -2.294 56 3HG2 ILE 7 3HG2 ILE 7 13.378 -6.251 -1.164 57 1HD1 ILE 7 1HD1 ILE 7 13.680 -2.718 -5.065 58 2HD1 ILE 7 2HD1 ILE 7 15.026 -3.790 -5.453 59 3HD1 ILE 7 3HD1 ILE 7 14.919 -3.050 -3.857 60 H CYS 8 H CYS 8 10.527 -5.198 -1.197 61 HA CYS 8 HA CYS 8 11.452 -4.826 1.545 62 1HB CYS 8 2HB CYS 8 9.171 -3.636 0.499 63 2HB CYS 8 1HB CYS 8 8.589 -4.933 1.511 64 H THR 9 H THR 9 8.439 -6.517 1.038 65 HA THR 9 HA THR 9 9.514 -9.093 0.679 66 HB THR 9 HB THR 9 10.373 -8.519 2.977 67 HG1 THR 9 1HG THR 9 10.128 -10.555 3.563 68 1HG2 THR 9 1HG2 THR 9 8.970 -7.556 4.394 69 2HG2 THR 9 2HG2 THR 9 8.201 -9.135 4.559 70 3HG2 THR 9 3HG2 THR 9 7.573 -7.963 3.399 71 H MET 10 H MET 10 7.526 -10.194 2.708 72 HA MET 10 HA MET 10 5.491 -11.182 2.342 73 1HB MET 10 2HB MET 10 5.290 -8.601 3.389 74 2HB MET 10 1HB MET 10 4.008 -8.714 2.189 75 1HG MET 10 2HG MET 10 2.889 -10.340 3.340 76 2HG MET 10 1HG MET 10 4.347 -10.938 4.128 77 1HE MET 10 1HE MET 10 4.467 -7.025 4.756 78 2HE MET 10 2HE MET 10 2.767 -6.799 5.166 79 3HE MET 10 3HE MET 10 3.217 -7.442 3.586 80 H GLN 11 H GLN 11 6.933 -10.808 0.050 81 HA GLN 11 HA GLN 11 6.587 -9.964 -2.229 82 1HB GLN 11 2HB GLN 11 7.261 -12.235 -2.134 83 2HB GLN 11 1HB GLN 11 5.659 -12.760 -1.634 84 1HG GLN 11 2HG GLN 11 5.481 -11.387 -4.138 85 2HG GLN 11 1HG GLN 11 6.709 -12.649 -4.232 86 1HE2 GLN 11 1HE2 GLN 11 4.232 -12.610 -5.625 87 2HE2 GLN 11 2HE2 GLN 11 3.314 -13.973 -5.092 88 H TYR 12 H TYR 12 3.727 -11.814 -1.229 89 HA TYR 12 HA TYR 12 2.108 -9.837 -2.688 90 1HB TYR 12 2HB TYR 12 2.279 -12.636 -3.142 91 2HB TYR 12 1HB TYR 12 0.680 -12.277 -2.493 92 HD1 TYR 12 1HD TYR 12 1.655 -13.157 -5.384 93 HD2 TYR 12 2HD TYR 12 0.428 -9.478 -3.634 94 HE1 TYR 12 1HE TYR 12 0.936 -12.351 -7.593 95 HE2 TYR 12 2HE TYR 12 -0.298 -8.662 -5.837 96 HH TYR 12 HH TYR 12 0.573 -10.165 -8.727 97 H ASP 13 H ASP 13 1.812 -8.670 -0.801 98 HA ASP 13 HA ASP 13 -0.130 -9.848 1.068 99 1HB ASP 13 2HB ASP 13 2.264 -9.259 1.958 100 2HB ASP 13 1HB ASP 13 1.689 -7.597 1.881 101 HA PRO 14 HA PRO 14 -1.683 -6.308 -1.635 102 1HB PRO 14 2HB PRO 14 -4.203 -7.551 -1.684 103 2HB PRO 14 1HB PRO 14 -2.996 -7.573 -2.973 104 1HG PRO 14 2HG PRO 14 -3.550 -9.601 -0.855 105 2HG PRO 14 1HG PRO 14 -3.080 -9.842 -2.548 106 1HD PRO 14 2HD PRO 14 -1.304 -10.166 -0.591 107 2HD PRO 14 1HD PRO 14 -0.832 -9.375 -2.113 108 H VAL 15 H VAL 15 -1.818 -4.705 -0.191 109 HA VAL 15 HA VAL 15 -3.997 -4.810 1.777 110 HB VAL 15 HB VAL 15 -2.665 -3.203 3.091 111 1HG1 VAL 15 1HG1 VAL 15 -0.638 -5.231 2.952 112 2HG1 VAL 15 2HG1 VAL 15 -2.242 -5.951 2.818 113 3HG1 VAL 15 3HG1 VAL 15 -1.842 -4.940 4.207 114 1HG2 VAL 15 1HG2 VAL 15 -0.744 -3.563 0.835 115 2HG2 VAL 15 2HG2 VAL 15 -0.165 -3.132 2.444 116 3HG2 VAL 15 3HG2 VAL 15 -1.297 -2.075 1.602 117 H CYS 16 H CYS 16 -5.571 -3.476 1.397 118 HA CYS 16 HA CYS 16 -5.374 -1.498 -0.669 119 1HB CYS 16 2HB CYS 16 -7.431 -2.930 0.668 120 2HB CYS 16 1HB CYS 16 -7.744 -1.220 0.833 121 H GLY 17 H GLY 17 -4.929 0.616 -0.424 122 1HA GLY 17 2HA GLY 17 -4.742 1.572 2.347 123 2HA GLY 17 1HA GLY 17 -3.742 2.148 1.029 124 H SER 18 H SER 18 -5.486 3.471 2.991 125 HA SER 18 HA SER 18 -7.823 4.496 1.984 126 1HB SER 18 2HB SER 18 -6.406 4.943 4.238 127 2HB SER 18 1HB SER 18 -6.039 6.428 3.361 128 HG SER 18 HG SER 18 -7.983 7.095 3.764 129 H ASP 19 H ASP 19 -7.828 4.852 -0.087 130 HA ASP 19 HA ASP 19 -7.324 7.302 -1.187 131 1HB ASP 19 2HB ASP 19 -5.281 7.274 -2.265 132 2HB ASP 19 1HB ASP 19 -4.869 6.346 -0.831 133 H GLY 20 H GLY 20 -7.583 3.869 -1.525 134 1HA GLY 20 2HA GLY 20 -9.445 2.967 -2.761 135 2HA GLY 20 1HA GLY 20 -9.208 4.247 -3.945 136 H ILE 21 H ILE 21 -6.559 2.442 -2.497 137 HA ILE 21 HA ILE 21 -6.247 1.017 -5.063 138 HB ILE 21 HB ILE 21 -4.082 2.501 -3.592 139 1HG1 ILE 21 2HG1 ILE 21 -5.710 3.784 -5.082 140 2HG1 ILE 21 1HG1 ILE 21 -3.997 3.969 -5.442 141 1HG2 ILE 21 1HG2 ILE 21 -3.977 0.318 -5.548 142 2HG2 ILE 21 2HG2 ILE 21 -2.770 0.861 -4.383 143 3HG2 ILE 21 3HG2 ILE 21 -2.950 1.703 -5.921 144 1HD1 ILE 21 1HD1 ILE 21 -6.138 2.683 -7.013 145 2HD1 ILE 21 2HD1 ILE 21 -4.536 1.950 -7.085 146 3HD1 ILE 21 3HD1 ILE 21 -4.755 3.640 -7.540 147 H THR 22 H THR 22 -5.340 -0.977 -5.024 148 HA THR 22 HA THR 22 -4.951 -2.194 -2.375 149 HB THR 22 HB THR 22 -5.510 -3.484 -5.058 150 HG1 THR 22 1HG THR 22 -7.533 -3.488 -4.475 151 1HG2 THR 22 1HG2 THR 22 -5.984 -5.512 -3.657 152 2HG2 THR 22 2HG2 THR 22 -5.153 -4.692 -2.335 153 3HG2 THR 22 3HG2 THR 22 -4.284 -5.074 -3.821 154 H TYR 23 H TYR 23 -2.836 -1.814 -1.923 155 HA TYR 23 HA TYR 23 -0.797 -2.056 -3.927 156 1HB TYR 23 2HB TYR 23 -0.445 -1.697 -0.949 157 2HB TYR 23 1HB TYR 23 0.688 -1.282 -2.228 158 HD1 TYR 23 1HD TYR 23 -2.423 -0.325 -0.551 159 HD2 TYR 23 2HD TYR 23 0.334 0.686 -3.629 160 HE1 TYR 23 1HE TYR 23 -3.485 1.882 -0.767 161 HE2 TYR 23 2HE TYR 23 -0.710 2.904 -3.841 162 HH TYR 23 HH TYR 23 -3.181 3.995 -1.610 163 H GLY 24 H GLY 24 0.749 -3.565 -4.133 164 1HA GLY 24 2HA GLY 24 0.136 -6.228 -3.523 165 2HA GLY 24 1HA GLY 24 1.706 -5.653 -4.062 166 H ASN 25 H ASN 25 1.416 -3.842 -1.511 167 HA ASN 25 HA ASN 25 1.520 -5.441 0.740 168 1HB ASN 25 2HB ASN 25 3.472 -6.464 -0.409 169 2HB ASN 25 1HB ASN 25 4.258 -4.894 -0.400 170 1HD2 ASN 25 1HD2 ASN 25 5.120 -7.410 0.768 171 2HD2 ASN 25 2HD2 ASN 25 5.352 -7.090 2.447 172 H ALA 26 H ALA 26 2.014 -4.289 2.616 173 HA ALA 26 HA ALA 26 1.433 -1.584 2.621 174 1HB ALA 26 1HB ALA 26 1.242 -2.297 4.751 175 2HB ALA 26 2HB ALA 26 2.930 -1.802 4.880 176 3HB ALA 26 3HB ALA 26 2.527 -3.491 4.573 177 H CYS 27 H CYS 27 4.447 -3.250 2.153 178 HA CYS 27 HA CYS 27 6.107 -0.919 2.407 179 1HB CYS 27 2HB CYS 27 6.485 -3.757 1.628 180 2HB CYS 27 1HB CYS 27 7.660 -2.597 1.023 181 H MET 28 H MET 28 4.605 -2.728 -0.217 182 HA MET 28 HA MET 28 5.840 -1.278 -2.310 183 1HB MET 28 2HB MET 28 3.235 -2.810 -2.175 184 2HB MET 28 1HB MET 28 3.886 -2.127 -3.662 185 1HG MET 28 2HG MET 28 6.025 -3.496 -2.959 186 2HG MET 28 1HG MET 28 4.849 -4.436 -2.050 187 1HE MET 28 1HE MET 28 6.791 -4.099 -4.896 188 2HE MET 28 2HE MET 28 5.657 -3.311 -5.992 189 3HE MET 28 3HE MET 28 6.048 -5.017 -6.207 190 H LEU 29 H LEU 29 3.509 -0.559 0.031 191 HA LEU 29 HA LEU 29 2.059 1.455 -1.323 192 1HB LEU 29 2HB LEU 29 2.020 0.177 1.203 193 2HB LEU 29 1HB LEU 29 2.134 1.907 1.487 194 HG LEU 29 HG LEU 29 0.012 0.423 -0.016 195 1HD1 LEU 29 1HD1 LEU 29 -0.633 2.440 2.012 196 2HD1 LEU 29 2HD1 LEU 29 0.189 1.001 2.613 197 3HD1 LEU 29 3HD1 LEU 29 -1.331 0.846 1.730 198 1HD2 LEU 29 1HD2 LEU 29 -0.943 2.759 -0.345 199 2HD2 LEU 29 2HD2 LEU 29 0.414 2.301 -1.371 200 3HD2 LEU 29 3HD2 LEU 29 0.674 3.344 0.020 201 H LEU 30 H LEU 30 4.629 1.602 1.150 202 HA LEU 30 HA LEU 30 4.959 4.344 1.211 203 1HB LEU 30 2HB LEU 30 7.572 3.124 1.143 204 2HB LEU 30 1HB LEU 30 6.751 3.913 2.472 205 HG LEU 30 HG LEU 30 6.301 1.039 1.719 206 1HD1 LEU 30 1HD1 LEU 30 7.762 1.529 4.171 207 2HD1 LEU 30 2HD1 LEU 30 8.631 2.095 2.745 208 3HD1 LEU 30 3HD1 LEU 30 8.110 0.414 2.850 209 1HD2 LEU 30 1HD2 LEU 30 5.353 2.847 3.885 210 2HD2 LEU 30 2HD2 LEU 30 5.612 1.142 4.255 211 3HD2 LEU 30 3HD2 LEU 30 4.477 1.607 2.989 212 H GLY 31 H GLY 31 5.891 2.027 -1.215 213 1HA GLY 31 2HA GLY 31 7.555 3.805 -2.727 214 2HA GLY 31 1HA GLY 31 6.856 2.292 -3.299 215 H ALA 32 H ALA 32 4.166 3.057 -2.575 216 HA ALA 32 HA ALA 32 3.480 4.504 -4.971 217 1HB ALA 32 1HB ALA 32 2.235 2.600 -3.306 218 2HB ALA 32 2HB ALA 32 1.649 3.266 -4.830 219 3HB ALA 32 3HB ALA 32 1.220 4.042 -3.305 220 H SER 33 H SER 33 2.782 4.943 -1.500 221 HA SER 33 HA SER 33 1.511 7.366 -1.561 222 1HB SER 33 2HB SER 33 2.360 5.739 0.419 223 2HB SER 33 1HB SER 33 3.542 7.037 0.581 224 HG SER 33 HG SER 33 1.274 8.250 0.307 225 H CYS 34 H CYS 34 4.955 6.694 -1.725 226 HA CYS 34 HA CYS 34 5.668 9.489 -1.682 227 1HB CYS 34 2HB CYS 34 7.575 8.596 -0.948 228 2HB CYS 34 1HB CYS 34 7.022 6.984 -1.366 229 H ARG 35 H ARG 35 5.071 7.071 -4.140 230 HA ARG 35 HA ARG 35 6.245 8.688 -6.234 231 1HB ARG 35 2HB ARG 35 5.926 6.896 -7.651 232 2HB ARG 35 1HB ARG 35 6.111 6.094 -6.098 233 1HG ARG 35 2HG ARG 35 3.595 6.074 -5.944 234 2HG ARG 35 1HG ARG 35 3.576 6.597 -7.630 235 1HD ARG 35 2HD ARG 35 4.661 4.036 -6.487 236 2HD ARG 35 1HD ARG 35 3.362 4.239 -7.664 237 HE ARG 35 HE ARG 35 5.529 5.330 -8.886 238 1HH1 ARG 35 1HH1 ARG 35 4.860 2.239 -7.431 239 2HH1 ARG 35 2HH1 ARG 35 5.966 1.377 -8.449 240 1HH2 ARG 35 1HH2 ARG 35 6.983 4.206 -10.230 241 2HH2 ARG 35 2HH2 ARG 35 7.174 2.496 -10.038 242 H SER 36 H SER 36 3.166 8.422 -4.740 243 HA SER 36 HA SER 36 1.691 9.388 -7.021 244 1HB SER 36 2HB SER 36 0.585 7.884 -5.469 245 2HB SER 36 1HB SER 36 0.880 8.993 -4.132 246 HG SER 36 HG SER 36 -0.413 10.151 -6.253 247 H ASP 37 H ASP 37 1.038 10.821 -3.926 248 HA ASP 37 HA ASP 37 2.489 13.186 -4.105 249 1HB ASP 37 2HB ASP 37 0.659 14.726 -4.885 250 2HB ASP 37 1HB ASP 37 1.334 13.692 -6.142 251 H THR 38 H THR 38 -0.463 11.567 -3.166 252 HA THR 38 HA THR 38 -0.583 13.233 -0.742 253 HB THR 38 HB THR 38 -2.927 11.649 -0.972 254 HG1 THR 38 1HG THR 38 -2.362 11.521 -3.215 255 1HG2 THR 38 1HG2 THR 38 -3.667 13.566 -0.161 256 2HG2 THR 38 2HG2 THR 38 -3.583 14.221 -1.797 257 3HG2 THR 38 3HG2 THR 38 -2.220 14.419 -0.697 258 HA PRO 39 HA PRO 39 1.032 9.703 1.423 259 1HB PRO 39 2HB PRO 39 -0.155 11.081 3.765 260 2HB PRO 39 1HB PRO 39 1.508 10.551 3.490 261 1HG PRO 39 2HG PRO 39 0.851 13.135 3.370 262 2HG PRO 39 1HG PRO 39 2.048 12.438 2.262 263 1HD PRO 39 2HD PRO 39 -0.811 13.154 1.761 264 2HD PRO 39 1HD PRO 39 0.601 13.341 0.701 265 H ILE 40 H ILE 40 -0.555 8.208 0.545 266 HA ILE 40 HA ILE 40 -3.153 7.954 1.646 267 HB ILE 40 HB ILE 40 -3.407 6.056 0.346 268 1HG1 ILE 40 2HG1 ILE 40 -1.456 4.836 1.430 269 2HG1 ILE 40 1HG1 ILE 40 -1.726 4.487 -0.272 270 1HG2 ILE 40 1HG2 ILE 40 -3.084 7.107 -1.573 271 2HG2 ILE 40 2HG2 ILE 40 -1.359 6.744 -1.507 272 3HG2 ILE 40 3HG2 ILE 40 -1.979 8.218 -0.762 273 1HD1 ILE 40 1HD1 ILE 40 0.056 6.655 -0.166 274 2HD1 ILE 40 2HD1 ILE 40 0.377 5.004 -0.678 275 3HD1 ILE 40 3HD1 ILE 40 0.616 5.466 1.008 276 H GLU 41 H GLU 41 -3.755 5.675 2.679 277 HA GLU 41 HA GLU 41 -1.705 4.946 4.663 278 1HB GLU 41 2HB GLU 41 -4.563 5.531 5.440 279 2HB GLU 41 1HB GLU 41 -3.225 5.143 6.512 280 1HG GLU 41 2HG GLU 41 -2.117 7.256 5.691 281 2HG GLU 41 1HG GLU 41 -3.658 7.658 4.933 282 H LEU 42 H LEU 42 -2.847 3.110 6.159 283 HA LEU 42 HA LEU 42 -3.719 1.078 4.226 284 1HB LEU 42 2HB LEU 42 -1.876 1.026 6.376 285 2HB LEU 42 1HB LEU 42 -3.216 -0.011 6.826 286 HG LEU 42 HG LEU 42 -1.332 -1.193 5.686 287 1HD1 LEU 42 1HD1 LEU 42 -3.528 -1.570 3.794 288 2HD1 LEU 42 2HD1 LEU 42 -4.014 -1.605 5.489 289 3HD1 LEU 42 3HD1 LEU 42 -2.773 -2.713 4.904 290 1HD2 LEU 42 1HD2 LEU 42 -0.438 -0.282 3.875 291 2HD2 LEU 42 2HD2 LEU 42 -1.723 0.924 3.794 292 3HD2 LEU 42 3HD2 LEU 42 -1.931 -0.641 3.007 293 H VAL 43 H VAL 43 -5.639 -0.022 4.449 294 HA VAL 43 HA VAL 43 -7.289 0.655 6.781 295 HB VAL 43 HB VAL 43 -7.980 2.141 4.987 296 1HG1 VAL 43 1HG1 VAL 43 -9.013 1.165 2.931 297 2HG1 VAL 43 2HG1 VAL 43 -8.347 -0.395 3.412 298 3HG1 VAL 43 3HG1 VAL 43 -7.266 0.950 3.053 299 1HG2 VAL 43 1HG2 VAL 43 -9.755 1.565 6.397 300 2HG2 VAL 43 2HG2 VAL 43 -9.868 -0.066 5.735 301 3HG2 VAL 43 3HG2 VAL 43 -10.387 1.316 4.770 302 H HIS 44 H HIS 44 -6.898 -1.450 3.959 303 HA HIS 44 HA HIS 44 -8.093 -3.630 5.541 304 1HB HIS 44 2HB HIS 44 -8.250 -3.720 2.566 305 2HB HIS 44 1HB HIS 44 -9.351 -4.384 3.768 306 HD1 HIS 44 1HD HIS 44 -10.418 -2.128 5.267 307 HD2 HIS 44 2HD HIS 44 -9.507 -1.760 1.238 308 HE1 HIS 44 1HE HIS 44 -11.756 -0.165 4.453 309 HE2 HIS 44 2HE HIS 44 -11.146 0.078 2.023 310 H LYS 45 H LYS 45 -6.816 -5.332 5.838 311 HA LYS 45 HA LYS 45 -4.242 -5.424 4.509 312 1HB LYS 45 2HB LYS 45 -5.453 -7.088 6.721 313 2HB LYS 45 1HB LYS 45 -3.842 -7.360 6.071 314 1HG LYS 45 2HG LYS 45 -4.285 -4.596 6.849 315 2HG LYS 45 1HG LYS 45 -4.487 -5.729 8.186 316 1HD LYS 45 2HD LYS 45 -2.232 -6.699 7.061 317 2HD LYS 45 1HD LYS 45 -2.067 -4.986 6.674 318 1HE LYS 45 2HE LYS 45 -1.775 -4.386 8.836 319 2HE LYS 45 1HE LYS 45 -2.884 -5.618 9.438 320 1HZ LYS 45 1HZ LYS 45 -1.210 -7.268 9.242 321 2HZ LYS 45 2HZ LYS 45 -0.509 -5.957 10.047 322 3HZ LYS 45 3HZ LYS 45 -0.168 -6.224 8.413 323 H GLY 46 H GLY 46 -5.818 -5.812 2.504 324 1HA GLY 46 2HA GLY 46 -5.197 -8.330 1.476 325 2HA GLY 46 1HA GLY 46 -6.849 -8.399 2.075 326 H ARG 47 H ARG 47 -7.859 -8.582 0.112 327 HA ARG 47 HA ARG 47 -7.310 -6.605 -1.954 328 1HB ARG 47 2HB ARG 47 -9.333 -8.845 -2.006 329 2HB ARG 47 1HB ARG 47 -8.698 -7.946 -3.381 330 1HG ARG 47 2HG ARG 47 -6.520 -8.916 -3.075 331 2HG ARG 47 1HG ARG 47 -7.044 -9.712 -1.589 332 1HD ARG 47 2HD ARG 47 -8.726 -10.964 -2.931 333 2HD ARG 47 1HD ARG 47 -8.027 -10.254 -4.387 334 HE ARG 47 HE ARG 47 -6.030 -11.532 -2.836 335 1HH1 ARG 47 1HH1 ARG 47 -8.688 -12.188 -4.986 336 2HH1 ARG 47 2HH1 ARG 47 -8.041 -13.697 -5.536 337 1HH2 ARG 47 1HH2 ARG 47 -5.165 -13.511 -3.553 338 2HH2 ARG 47 2HH2 ARG 47 -6.034 -14.451 -4.720 339 H CYS 48 H CYS 48 -8.171 -5.121 -0.046 340 HA CYS 48 HA CYS 48 -9.772 -3.692 0.720 341 1HB CYS 48 2HB CYS 48 -10.051 -3.947 -2.156 342 2HB CYS 48 1HB CYS 48 -11.571 -3.487 -1.396 Start of MODEL 14 1 1H LYS 1 1HT LYS 1 3.681 9.593 9.274 2 2H LYS 1 2HT LYS 1 4.586 11.047 9.382 3 3H LYS 1 3HT LYS 1 5.393 9.536 9.280 4 HA LYS 1 HA LYS 1 3.576 9.953 7.146 5 1HB LYS 1 2HB LYS 1 5.106 11.664 6.067 6 2HB LYS 1 1HB LYS 1 4.082 12.264 7.365 7 1HG LYS 1 2HG LYS 1 5.885 13.079 8.351 8 2HG LYS 1 1HG LYS 1 6.467 11.428 8.582 9 1HD LYS 1 2HD LYS 1 8.226 12.329 7.415 10 2HD LYS 1 1HD LYS 1 7.249 11.703 6.086 11 1HE LYS 1 2HE LYS 1 6.320 14.311 6.689 12 2HE LYS 1 1HE LYS 1 8.078 14.382 6.585 13 1HZ LYS 1 1HZ LYS 1 6.699 14.682 4.458 14 2HZ LYS 1 2HZ LYS 1 6.514 13.001 4.504 15 3HZ LYS 1 3HZ LYS 1 8.060 13.677 4.398 16 HA PRO 2 HA PRO 2 6.548 6.515 6.594 17 1HB PRO 2 2HB PRO 2 4.737 6.298 4.227 18 2HB PRO 2 1HB PRO 2 5.339 5.030 5.303 19 1HG PRO 2 2HG PRO 2 2.845 5.921 5.535 20 2HG PRO 2 1HG PRO 2 3.809 5.537 6.974 21 1HD PRO 2 2HD PRO 2 3.074 8.192 5.837 22 2HD PRO 2 1HD PRO 2 3.297 7.709 7.531 23 H ASP 3 H ASP 3 7.340 5.737 4.181 24 HA ASP 3 HA ASP 3 7.864 7.836 2.334 25 1HB ASP 3 2HB ASP 3 10.159 8.265 2.725 26 2HB ASP 3 1HB ASP 3 9.392 8.386 4.305 27 H CYS 4 H CYS 4 9.482 7.112 0.642 28 HA CYS 4 HA CYS 4 8.790 4.522 -0.241 29 1HB CYS 4 2HB CYS 4 10.903 6.468 -1.168 30 2HB CYS 4 1HB CYS 4 10.598 4.935 -1.974 31 HA PRO 5 HA PRO 5 11.954 2.314 1.992 32 1HB PRO 5 2HB PRO 5 11.061 -0.148 1.495 33 2HB PRO 5 1HB PRO 5 10.154 0.956 2.539 34 1HG PRO 5 2HG PRO 5 9.656 0.191 -0.303 35 2HG PRO 5 1HG PRO 5 8.494 0.484 1.000 36 1HD PRO 5 2HD PRO 5 9.211 2.310 -0.988 37 2HD PRO 5 1HD PRO 5 8.395 2.708 0.536 38 H LEU 6 H LEU 6 13.120 0.067 1.379 39 HA LEU 6 HA LEU 6 14.235 0.409 -1.330 40 1HB LEU 6 2HB LEU 6 15.518 0.447 1.217 41 2HB LEU 6 1HB LEU 6 16.048 -0.990 0.366 42 HG LEU 6 HG LEU 6 16.132 1.348 -1.351 43 1HD1 LEU 6 1HD1 LEU 6 16.518 2.575 0.695 44 2HD1 LEU 6 2HD1 LEU 6 18.027 2.433 -0.207 45 3HD1 LEU 6 3HD1 LEU 6 17.740 1.407 1.198 46 1HD2 LEU 6 1HD2 LEU 6 18.534 -0.162 -0.463 47 2HD2 LEU 6 2HD2 LEU 6 18.076 0.390 -2.074 48 3HD2 LEU 6 3HD2 LEU 6 17.295 -1.026 -1.372 49 H ILE 7 H ILE 7 12.220 -1.125 -1.551 50 HA ILE 7 HA ILE 7 11.510 -3.195 -2.197 51 HB ILE 7 HB ILE 7 14.448 -3.797 -1.910 52 1HG1 ILE 7 2HG1 ILE 7 12.547 -3.493 -4.234 53 2HG1 ILE 7 1HG1 ILE 7 13.930 -2.479 -3.838 54 1HG2 ILE 7 1HG2 ILE 7 13.278 -5.836 -1.324 55 2HG2 ILE 7 2HG2 ILE 7 14.006 -5.996 -2.922 56 3HG2 ILE 7 3HG2 ILE 7 12.275 -5.703 -2.767 57 1HD1 ILE 7 1HD1 ILE 7 15.063 -3.687 -5.311 58 2HD1 ILE 7 2HD1 ILE 7 13.796 -4.911 -5.394 59 3HD1 ILE 7 3HD1 ILE 7 15.023 -4.996 -4.130 60 H CYS 8 H CYS 8 10.131 -3.778 -0.606 61 HA CYS 8 HA CYS 8 11.077 -4.564 1.981 62 1HB CYS 8 2HB CYS 8 8.664 -3.624 0.962 63 2HB CYS 8 1HB CYS 8 8.329 -5.233 1.573 64 H THR 9 H THR 9 8.669 -6.399 0.160 65 HA THR 9 HA THR 9 10.375 -8.697 -0.052 66 HB THR 9 HB THR 9 9.799 -8.740 2.349 67 HG1 THR 9 1HG THR 9 10.041 -10.765 1.844 68 1HG2 THR 9 1HG2 THR 9 7.639 -7.722 2.400 69 2HG2 THR 9 2HG2 THR 9 7.500 -9.374 3.001 70 3HG2 THR 9 3HG2 THR 9 6.969 -8.983 1.366 71 H MET 10 H MET 10 9.268 -10.577 -0.956 72 HA MET 10 HA MET 10 7.104 -9.731 -2.741 73 1HB MET 10 2HB MET 10 9.219 -11.847 -2.866 74 2HB MET 10 1HB MET 10 7.743 -12.055 -3.798 75 1HG MET 10 2HG MET 10 8.831 -9.411 -4.153 76 2HG MET 10 1HG MET 10 10.020 -10.652 -4.542 77 1HE MET 10 1HE MET 10 6.973 -8.904 -7.018 78 2HE MET 10 2HE MET 10 8.704 -8.799 -7.338 79 3HE MET 10 3HE MET 10 8.072 -8.350 -5.755 80 H GLN 11 H GLN 11 6.791 -10.499 0.108 81 HA GLN 11 HA GLN 11 5.411 -13.038 0.047 82 1HB GLN 11 2HB GLN 11 6.143 -11.048 2.142 83 2HB GLN 11 1HB GLN 11 4.771 -12.100 2.462 84 1HG GLN 11 2HG GLN 11 6.177 -14.058 2.114 85 2HG GLN 11 1HG GLN 11 7.554 -13.013 1.767 86 1HE2 GLN 11 1HE2 GLN 11 8.911 -12.950 3.397 87 2HE2 GLN 11 2HE2 GLN 11 8.498 -12.936 5.073 88 H TYR 12 H TYR 12 4.132 -11.958 -1.765 89 HA TYR 12 HA TYR 12 2.371 -10.114 -1.975 90 1HB TYR 12 2HB TYR 12 2.316 -12.820 -2.771 91 2HB TYR 12 1HB TYR 12 0.701 -12.425 -2.193 92 HD1 TYR 12 1HD TYR 12 3.237 -10.404 -4.055 93 HD2 TYR 12 2HD TYR 12 -0.667 -12.095 -4.019 94 HE1 TYR 12 1HE TYR 12 2.736 -9.279 -6.184 95 HE2 TYR 12 2HE TYR 12 -1.179 -10.976 -6.147 96 HH TYR 12 HH TYR 12 1.184 -8.838 -7.716 97 H ASP 13 H ASP 13 1.632 -8.971 -0.319 98 HA ASP 13 HA ASP 13 -0.486 -10.184 1.310 99 1HB ASP 13 2HB ASP 13 2.017 -9.270 2.308 100 2HB ASP 13 1HB ASP 13 0.802 -8.091 2.795 101 HA PRO 14 HA PRO 14 -1.551 -6.451 -1.341 102 1HB PRO 14 2HB PRO 14 -4.137 -7.510 -1.667 103 2HB PRO 14 1HB PRO 14 -2.820 -7.573 -2.842 104 1HG PRO 14 2HG PRO 14 -3.710 -9.629 -0.877 105 2HG PRO 14 1HG PRO 14 -3.087 -9.841 -2.524 106 1HD PRO 14 2HD PRO 14 -1.549 -10.357 -0.405 107 2HD PRO 14 1HD PRO 14 -0.870 -9.569 -1.847 108 H VAL 15 H VAL 15 -2.069 -4.713 -0.258 109 HA VAL 15 HA VAL 15 -4.195 -4.846 1.762 110 HB VAL 15 HB VAL 15 -2.893 -3.040 2.943 111 1HG1 VAL 15 1HG1 VAL 15 -2.269 -4.673 4.316 112 2HG1 VAL 15 2HG1 VAL 15 -1.004 -5.180 3.197 113 3HG1 VAL 15 3HG1 VAL 15 -2.636 -5.828 3.035 114 1HG2 VAL 15 1HG2 VAL 15 -0.620 -4.001 1.223 115 2HG2 VAL 15 2HG2 VAL 15 -0.552 -2.770 2.483 116 3HG2 VAL 15 3HG2 VAL 15 -1.461 -2.467 1.002 117 H CYS 16 H CYS 16 -5.719 -3.395 1.596 118 HA CYS 16 HA CYS 16 -5.738 -1.627 -0.658 119 1HB CYS 16 2HB CYS 16 -7.639 -2.850 1.042 120 2HB CYS 16 1HB CYS 16 -7.863 -1.122 1.151 121 H GLY 17 H GLY 17 -4.990 0.389 -0.666 122 1HA GLY 17 2HA GLY 17 -4.330 1.597 1.912 123 2HA GLY 17 1HA GLY 17 -3.616 2.025 0.369 124 H SER 18 H SER 18 -5.111 3.407 2.632 125 HA SER 18 HA SER 18 -7.515 4.447 1.837 126 1HB SER 18 2HB SER 18 -6.739 5.032 4.007 127 2HB SER 18 1HB SER 18 -5.231 5.687 3.372 128 HG SER 18 HG SER 18 -7.629 6.902 3.713 129 H ASP 19 H ASP 19 -7.709 4.763 -0.235 130 HA ASP 19 HA ASP 19 -7.273 7.184 -1.431 131 1HB ASP 19 2HB ASP 19 -4.919 6.923 -1.502 132 2HB ASP 19 1HB ASP 19 -5.039 5.223 -1.948 133 H GLY 20 H GLY 20 -7.547 3.739 -1.675 134 1HA GLY 20 2HA GLY 20 -9.520 2.830 -2.735 135 2HA GLY 20 1HA GLY 20 -9.356 4.070 -3.971 136 H ILE 21 H ILE 21 -6.624 2.239 -2.691 137 HA ILE 21 HA ILE 21 -6.595 0.682 -5.191 138 HB ILE 21 HB ILE 21 -4.270 2.270 -4.130 139 1HG1 ILE 21 2HG1 ILE 21 -6.200 3.379 -5.484 140 2HG1 ILE 21 1HG1 ILE 21 -4.531 3.714 -5.935 141 1HG2 ILE 21 1HG2 ILE 21 -3.737 -0.010 -5.093 142 2HG2 ILE 21 2HG2 ILE 21 -2.939 1.362 -5.861 143 3HG2 ILE 21 3HG2 ILE 21 -4.333 0.607 -6.635 144 1HD1 ILE 21 1HD1 ILE 21 -4.650 2.285 -7.801 145 2HD1 ILE 21 2HD1 ILE 21 -6.130 3.242 -7.820 146 3HD1 ILE 21 3HD1 ILE 21 -6.166 1.572 -7.254 147 H THR 22 H THR 22 -6.096 -1.388 -4.939 148 HA THR 22 HA THR 22 -5.181 -2.327 -2.331 149 HB THR 22 HB THR 22 -6.170 -3.805 -4.781 150 HG1 THR 22 1HG THR 22 -7.777 -4.375 -2.999 151 1HG2 THR 22 1HG2 THR 22 -4.846 -4.812 -2.358 152 2HG2 THR 22 2HG2 THR 22 -5.014 -5.542 -3.955 153 3HG2 THR 22 3HG2 THR 22 -6.348 -5.622 -2.804 154 H TYR 23 H TYR 23 -3.044 -1.975 -2.172 155 HA TYR 23 HA TYR 23 -1.259 -2.313 -4.379 156 1HB TYR 23 2HB TYR 23 -0.636 -1.850 -1.459 157 2HB TYR 23 1HB TYR 23 0.436 -1.565 -2.824 158 HD1 TYR 23 1HD TYR 23 -2.660 -0.444 -1.163 159 HD2 TYR 23 2HD TYR 23 0.219 0.425 -4.174 160 HE1 TYR 23 1HE TYR 23 -3.642 1.792 -1.444 161 HE2 TYR 23 2HE TYR 23 -0.750 2.672 -4.453 162 HH TYR 23 HH TYR 23 -2.341 4.086 -3.826 163 H GLY 24 H GLY 24 0.728 -3.594 -4.206 164 1HA GLY 24 2HA GLY 24 0.084 -6.339 -3.808 165 2HA GLY 24 1HA GLY 24 1.669 -5.697 -4.222 166 H ASN 25 H ASN 25 1.365 -3.897 -1.785 167 HA ASN 25 HA ASN 25 1.257 -5.492 0.502 168 1HB ASN 25 2HB ASN 25 3.919 -5.251 -0.816 169 2HB ASN 25 1HB ASN 25 3.858 -5.178 0.941 170 1HD2 ASN 25 1HD2 ASN 25 5.110 -7.181 -0.637 171 2HD2 ASN 25 2HD2 ASN 25 4.325 -8.680 -0.289 172 H ALA 26 H ALA 26 1.538 -4.313 2.400 173 HA ALA 26 HA ALA 26 0.931 -1.613 2.327 174 1HB ALA 26 1HB ALA 26 2.350 -3.053 4.570 175 2HB ALA 26 2HB ALA 26 0.608 -3.079 4.295 176 3HB ALA 26 3HB ALA 26 1.415 -1.563 4.698 177 H CYS 27 H CYS 27 3.955 -3.232 2.055 178 HA CYS 27 HA CYS 27 5.619 -0.969 2.648 179 1HB CYS 27 2HB CYS 27 6.090 -3.693 1.473 180 2HB CYS 27 1HB CYS 27 7.337 -2.459 1.402 181 H MET 28 H MET 28 4.275 -2.517 -0.194 182 HA MET 28 HA MET 28 5.705 -0.961 -2.083 183 1HB MET 28 2HB MET 28 3.140 -2.551 -2.252 184 2HB MET 28 1HB MET 28 3.912 -1.801 -3.645 185 1HG MET 28 2HG MET 28 5.996 -3.181 -2.605 186 2HG MET 28 1HG MET 28 4.652 -4.219 -2.141 187 1HE MET 28 1HE MET 28 6.627 -5.403 -3.427 188 2HE MET 28 2HE MET 28 6.787 -5.455 -5.183 189 3HE MET 28 3HE MET 28 5.556 -6.430 -4.381 190 H LEU 29 H LEU 29 3.089 -0.385 0.005 191 HA LEU 29 HA LEU 29 1.816 1.684 -1.464 192 1HB LEU 29 2HB LEU 29 1.403 0.278 0.959 193 2HB LEU 29 1HB LEU 29 1.445 1.992 1.339 194 HG LEU 29 HG LEU 29 -0.420 0.527 -0.474 195 1HD1 LEU 29 1HD1 LEU 29 -1.668 2.491 1.104 196 2HD1 LEU 29 2HD1 LEU 29 -0.530 1.641 2.149 197 3HD1 LEU 29 3HD1 LEU 29 -1.766 0.739 1.270 198 1HD2 LEU 29 1HD2 LEU 29 -1.285 2.916 -0.944 199 2HD2 LEU 29 2HD2 LEU 29 0.100 2.312 -1.854 200 3HD2 LEU 29 3HD2 LEU 29 0.346 3.416 -0.504 201 H LEU 30 H LEU 30 3.803 1.776 1.497 202 HA LEU 30 HA LEU 30 4.100 4.509 1.647 203 1HB LEU 30 2HB LEU 30 6.573 3.726 2.446 204 2HB LEU 30 1HB LEU 30 5.143 3.698 3.462 205 HG LEU 30 HG LEU 30 5.564 1.275 1.854 206 1HD1 LEU 30 1HD1 LEU 30 7.258 0.447 3.528 207 2HD1 LEU 30 2HD1 LEU 30 7.504 2.134 3.978 208 3HD1 LEU 30 3HD1 LEU 30 7.851 1.602 2.334 209 1HD2 LEU 30 1HD2 LEU 30 3.802 1.664 3.607 210 2HD2 LEU 30 2HD2 LEU 30 5.096 1.627 4.803 211 3HD2 LEU 30 3HD2 LEU 30 4.768 0.205 3.816 212 H GLY 31 H GLY 31 5.570 2.234 -0.536 213 1HA GLY 31 2HA GLY 31 7.559 4.062 -1.536 214 2HA GLY 31 1HA GLY 31 7.080 2.535 -2.271 215 H ALA 32 H ALA 32 4.251 3.298 -2.206 216 HA ALA 32 HA ALA 32 4.179 4.721 -4.721 217 1HB ALA 32 1HB ALA 32 1.728 4.228 -4.580 218 2HB ALA 32 2HB ALA 32 2.046 3.415 -3.048 219 3HB ALA 32 3HB ALA 32 2.771 2.806 -4.537 220 H SER 33 H SER 33 2.685 5.130 -1.512 221 HA SER 33 HA SER 33 1.459 7.576 -1.967 222 1HB SER 33 2HB SER 33 0.785 7.175 0.127 223 2HB SER 33 1HB SER 33 1.984 5.894 0.274 224 HG SER 33 HG SER 33 2.203 7.586 1.851 225 H CYS 34 H CYS 34 4.807 6.857 -1.150 226 HA CYS 34 HA CYS 34 5.479 9.601 -0.649 227 1HB CYS 34 2HB CYS 34 7.123 8.497 0.405 228 2HB CYS 34 1HB CYS 34 6.811 7.029 -0.502 229 H ARG 35 H ARG 35 5.969 7.380 -3.372 230 HA ARG 35 HA ARG 35 7.139 9.503 -4.969 231 1HB ARG 35 2HB ARG 35 7.676 7.852 -6.555 232 2HB ARG 35 1HB ARG 35 7.893 7.070 -4.994 233 1HG ARG 35 2HG ARG 35 5.559 6.145 -5.280 234 2HG ARG 35 1HG ARG 35 5.642 6.714 -6.949 235 1HD ARG 35 2HD ARG 35 7.363 4.653 -5.595 236 2HD ARG 35 1HD ARG 35 6.302 4.441 -6.986 237 HE ARG 35 HE ARG 35 8.455 6.321 -7.384 238 1HH1 ARG 35 1HH1 ARG 35 7.420 3.005 -7.634 239 2HH1 ARG 35 2HH1 ARG 35 8.605 2.590 -8.828 240 1HH2 ARG 35 1HH2 ARG 35 10.020 5.782 -8.955 241 2HH2 ARG 35 2HH2 ARG 35 10.078 4.168 -9.580 242 H SER 36 H SER 36 4.097 9.082 -4.128 243 HA SER 36 HA SER 36 2.936 9.326 -6.796 244 1HB SER 36 2HB SER 36 1.895 7.753 -5.226 245 2HB SER 36 1HB SER 36 1.579 9.066 -4.103 246 HG SER 36 HG SER 36 -0.184 9.390 -5.183 247 H ASP 37 H ASP 37 1.435 10.850 -4.043 248 HA ASP 37 HA ASP 37 2.404 13.448 -4.288 249 1HB ASP 37 2HB ASP 37 0.912 14.565 -5.710 250 2HB ASP 37 1HB ASP 37 1.287 13.088 -6.593 251 H THR 38 H THR 38 -0.331 11.352 -3.662 252 HA THR 38 HA THR 38 -1.246 13.152 -1.532 253 HB THR 38 HB THR 38 -3.065 11.068 -1.671 254 HG1 THR 38 1HG THR 38 -2.633 10.199 -3.546 255 1HG2 THR 38 1HG2 THR 38 -3.100 13.755 -3.007 256 2HG2 THR 38 2HG2 THR 38 -3.822 13.296 -1.466 257 3HG2 THR 38 3HG2 THR 38 -4.486 12.666 -2.973 258 HA PRO 39 HA PRO 39 0.455 10.492 1.541 259 1HB PRO 39 2HB PRO 39 -1.136 11.127 3.640 260 2HB PRO 39 1HB PRO 39 0.106 12.219 3.016 261 1HG PRO 39 2HG PRO 39 -2.845 12.209 2.494 262 2HG PRO 39 1HG PRO 39 -1.778 13.582 2.847 263 1HD PRO 39 2HD PRO 39 -2.573 12.976 0.335 264 2HD PRO 39 1HD PRO 39 -0.980 13.679 0.683 265 H ILE 40 H ILE 40 -0.394 8.599 0.297 266 HA ILE 40 HA ILE 40 -2.904 7.440 0.896 267 HB ILE 40 HB ILE 40 -0.497 5.817 0.128 268 1HG1 ILE 40 2HG1 ILE 40 -2.101 7.688 -1.618 269 2HG1 ILE 40 1HG1 ILE 40 -0.360 7.700 -1.345 270 1HG2 ILE 40 1HG2 ILE 40 -2.438 4.516 0.506 271 2HG2 ILE 40 2HG2 ILE 40 -2.255 4.647 -1.244 272 3HG2 ILE 40 3HG2 ILE 40 -3.450 5.637 -0.407 273 1HD1 ILE 40 1HD1 ILE 40 -1.333 6.723 -3.541 274 2HD1 ILE 40 2HD1 ILE 40 -1.645 5.298 -2.548 275 3HD1 ILE 40 3HD1 ILE 40 0.002 5.905 -2.727 276 H GLU 41 H GLU 41 -3.424 5.690 2.267 277 HA GLU 41 HA GLU 41 -1.406 5.015 4.305 278 1HB GLU 41 2HB GLU 41 -4.092 6.244 4.773 279 2HB GLU 41 1HB GLU 41 -3.442 5.123 5.961 280 1HG GLU 41 2HG GLU 41 -1.876 6.573 6.677 281 2HG GLU 41 1HG GLU 41 -1.609 7.247 5.070 282 H LEU 42 H LEU 42 -2.629 3.325 5.911 283 HA LEU 42 HA LEU 42 -3.616 1.225 4.103 284 1HB LEU 42 2HB LEU 42 -1.605 1.187 6.091 285 2HB LEU 42 1HB LEU 42 -2.931 0.208 6.692 286 HG LEU 42 HG LEU 42 -1.238 -1.111 5.456 287 1HD1 LEU 42 1HD1 LEU 42 -3.951 -1.326 5.382 288 2HD1 LEU 42 2HD1 LEU 42 -2.819 -2.530 4.767 289 3HD1 LEU 42 3HD1 LEU 42 -3.536 -1.350 3.668 290 1HD2 LEU 42 1HD2 LEU 42 -0.686 -0.753 3.267 291 2HD2 LEU 42 2HD2 LEU 42 -0.957 0.908 3.794 292 3HD2 LEU 42 3HD2 LEU 42 -2.213 0.049 2.902 293 H VAL 43 H VAL 43 -5.579 0.344 4.382 294 HA VAL 43 HA VAL 43 -7.081 1.128 6.791 295 HB VAL 43 HB VAL 43 -9.040 0.644 4.953 296 1HG1 VAL 43 1HG1 VAL 43 -8.370 3.415 4.833 297 2HG1 VAL 43 2HG1 VAL 43 -8.039 2.810 6.456 298 3HG1 VAL 43 3HG1 VAL 43 -9.646 2.622 5.756 299 1HG2 VAL 43 1HG2 VAL 43 -8.508 1.779 2.903 300 2HG2 VAL 43 2HG2 VAL 43 -7.321 0.501 3.163 301 3HG2 VAL 43 3HG2 VAL 43 -6.895 2.180 3.494 302 H HIS 44 H HIS 44 -6.760 -1.280 4.214 303 HA HIS 44 HA HIS 44 -7.609 -3.329 6.143 304 1HB HIS 44 2HB HIS 44 -8.340 -3.868 3.341 305 2HB HIS 44 1HB HIS 44 -9.244 -4.171 4.822 306 HD1 HIS 44 1HD HIS 44 -10.247 -1.804 5.911 307 HD2 HIS 44 2HD HIS 44 -9.424 -1.913 1.844 308 HE1 HIS 44 1HE HIS 44 -11.556 0.092 4.910 309 HE2 HIS 44 2HE HIS 44 -11.108 -0.041 2.436 310 H LYS 45 H LYS 45 -6.466 -5.202 6.109 311 HA LYS 45 HA LYS 45 -4.063 -5.215 4.462 312 1HB LYS 45 2HB LYS 45 -4.716 -7.272 6.549 313 2HB LYS 45 1HB LYS 45 -3.139 -6.711 6.008 314 1HG LYS 45 2HG LYS 45 -4.295 -4.432 7.022 315 2HG LYS 45 1HG LYS 45 -4.859 -5.694 8.117 316 1HD LYS 45 2HD LYS 45 -2.677 -6.305 8.716 317 2HD LYS 45 1HD LYS 45 -1.970 -5.477 7.327 318 1HE LYS 45 2HE LYS 45 -1.678 -3.653 8.558 319 2HE LYS 45 1HE LYS 45 -3.414 -3.565 8.849 320 1HZ LYS 45 1HZ LYS 45 -1.850 -3.734 10.850 321 2HZ LYS 45 2HZ LYS 45 -1.708 -5.369 10.443 322 3HZ LYS 45 3HZ LYS 45 -3.222 -4.724 10.830 323 H GLY 46 H GLY 46 -5.926 -5.629 2.713 324 1HA GLY 46 2HA GLY 46 -5.418 -8.162 1.626 325 2HA GLY 46 1HA GLY 46 -6.982 -8.217 2.426 326 H ARG 47 H ARG 47 -7.994 -8.574 0.399 327 HA ARG 47 HA ARG 47 -7.790 -6.544 -1.648 328 1HB ARG 47 2HB ARG 47 -9.904 -8.660 -1.662 329 2HB ARG 47 1HB ARG 47 -9.008 -7.970 -3.009 330 1HG ARG 47 2HG ARG 47 -6.969 -9.148 -2.080 331 2HG ARG 47 1HG ARG 47 -8.079 -10.016 -1.018 332 1HD ARG 47 2HD ARG 47 -8.990 -10.031 -3.767 333 2HD ARG 47 1HD ARG 47 -7.368 -10.707 -3.616 334 HE ARG 47 HE ARG 47 -9.818 -11.872 -2.693 335 1HH1 ARG 47 1HH1 ARG 47 -6.379 -11.704 -2.169 336 2HH1 ARG 47 2HH1 ARG 47 -6.287 -13.260 -1.412 337 1HH2 ARG 47 1HH2 ARG 47 -9.708 -13.923 -1.700 338 2HH2 ARG 47 2HH2 ARG 47 -8.180 -14.521 -1.145 339 H CYS 48 H CYS 48 -8.507 -5.103 0.373 340 HA CYS 48 HA CYS 48 -10.087 -3.777 1.353 341 1HB CYS 48 2HB CYS 48 -10.592 -3.892 -1.517 342 2HB CYS 48 1HB CYS 48 -12.019 -3.438 -0.593 Start of MODEL 15 1 1H LYS 1 1HT LYS 1 14.619 10.990 2.932 2 2H LYS 1 2HT LYS 1 13.729 10.296 4.224 3 3H LYS 1 3HT LYS 1 13.318 11.856 3.637 4 HA LYS 1 HA LYS 1 12.415 11.067 1.733 5 1HB LYS 1 2HB LYS 1 14.396 8.953 2.177 6 2HB LYS 1 1HB LYS 1 12.870 8.353 1.540 7 1HG LYS 1 2HG LYS 1 13.034 9.729 -0.385 8 2HG LYS 1 1HG LYS 1 14.389 10.631 0.298 9 1HD LYS 1 2HD LYS 1 14.869 7.757 0.171 10 2HD LYS 1 1HD LYS 1 14.575 8.481 -1.411 11 1HE LYS 1 2HE LYS 1 16.681 9.187 -1.419 12 2HE LYS 1 1HE LYS 1 16.284 10.248 -0.068 13 1HZ LYS 1 1HZ LYS 1 16.661 7.925 1.191 14 2HZ LYS 1 2HZ LYS 1 17.879 9.074 0.958 15 3HZ LYS 1 3HZ LYS 1 17.754 7.752 -0.089 16 HA PRO 2 HA PRO 2 9.159 9.764 4.562 17 1HB PRO 2 2HB PRO 2 7.125 10.268 2.813 18 2HB PRO 2 1HB PRO 2 7.902 11.519 3.788 19 1HG PRO 2 2HG PRO 2 8.374 10.781 0.927 20 2HG PRO 2 1HG PRO 2 8.253 12.391 1.663 21 1HD PRO 2 2HD PRO 2 10.627 11.273 1.047 22 2HD PRO 2 1HD PRO 2 10.421 12.325 2.463 23 H ASP 3 H ASP 3 6.862 8.598 3.610 24 HA ASP 3 HA ASP 3 7.484 5.929 3.382 25 1HB ASP 3 2HB ASP 3 5.034 7.289 2.258 26 2HB ASP 3 1HB ASP 3 5.185 5.573 2.624 27 H CYS 4 H CYS 4 9.234 5.787 1.893 28 HA CYS 4 HA CYS 4 8.383 5.851 -0.921 29 1HB CYS 4 2HB CYS 4 10.599 7.115 0.305 30 2HB CYS 4 1HB CYS 4 11.241 5.811 -0.685 31 HA PRO 5 HA PRO 5 9.318 1.576 -1.206 32 1HB PRO 5 2HB PRO 5 10.129 1.295 -3.754 33 2HB PRO 5 1HB PRO 5 8.467 1.728 -3.337 34 1HG PRO 5 2HG PRO 5 10.692 3.462 -4.309 35 2HG PRO 5 1HG PRO 5 8.966 3.521 -4.704 36 1HD PRO 5 2HD PRO 5 10.229 5.174 -2.885 37 2HD PRO 5 1HD PRO 5 8.489 4.834 -2.904 38 H LEU 6 H LEU 6 10.902 0.303 -0.527 39 HA LEU 6 HA LEU 6 13.642 0.739 -1.439 40 1HB LEU 6 2HB LEU 6 12.649 1.176 1.293 41 2HB LEU 6 1HB LEU 6 14.063 0.143 1.197 42 HG LEU 6 HG LEU 6 14.656 2.324 -0.450 43 1HD1 LEU 6 1HD1 LEU 6 13.873 4.220 0.445 44 2HD1 LEU 6 2HD1 LEU 6 14.033 3.622 2.098 45 3HD1 LEU 6 3HD1 LEU 6 12.619 3.191 1.136 46 1HD2 LEU 6 1HD2 LEU 6 15.533 2.127 2.406 47 2HD2 LEU 6 2HD2 LEU 6 16.456 2.620 0.986 48 3HD2 LEU 6 3HD2 LEU 6 16.037 0.923 1.221 49 H ILE 7 H ILE 7 11.975 -1.235 -2.297 50 HA ILE 7 HA ILE 7 11.643 -3.497 -2.433 51 HB ILE 7 HB ILE 7 14.560 -3.411 -1.654 52 1HG1 ILE 7 2HG1 ILE 7 13.471 -3.902 -4.408 53 2HG1 ILE 7 1HG1 ILE 7 13.625 -2.256 -3.803 54 1HG2 ILE 7 1HG2 ILE 7 14.661 -5.656 -2.740 55 2HG2 ILE 7 2HG2 ILE 7 12.898 -5.664 -2.768 56 3HG2 ILE 7 3HG2 ILE 7 13.755 -5.621 -1.227 57 1HD1 ILE 7 1HD1 ILE 7 15.925 -4.175 -3.792 58 2HD1 ILE 7 2HD1 ILE 7 15.955 -2.417 -3.651 59 3HD1 ILE 7 3HD1 ILE 7 15.538 -3.172 -5.190 60 H CYS 8 H CYS 8 10.178 -3.733 -0.676 61 HA CYS 8 HA CYS 8 11.180 -4.336 1.950 62 1HB CYS 8 2HB CYS 8 8.713 -3.523 0.891 63 2HB CYS 8 1HB CYS 8 8.447 -5.082 1.653 64 H THR 9 H THR 9 8.834 -6.265 0.132 65 HA THR 9 HA THR 9 10.492 -8.569 -0.006 66 HB THR 9 HB THR 9 10.154 -8.700 2.359 67 HG1 THR 9 1HG THR 9 9.868 -10.738 2.046 68 1HG2 THR 9 1HG2 THR 9 7.841 -8.987 3.291 69 2HG2 THR 9 2HG2 THR 9 7.236 -8.336 1.768 70 3HG2 THR 9 3HG2 THR 9 8.274 -7.351 2.796 71 H MET 10 H MET 10 9.424 -10.412 -0.935 72 HA MET 10 HA MET 10 7.166 -9.617 -2.595 73 1HB MET 10 2HB MET 10 9.340 -11.590 -2.783 74 2HB MET 10 1HB MET 10 7.787 -12.164 -3.375 75 1HG MET 10 2HG MET 10 7.878 -10.889 -5.201 76 2HG MET 10 1HG MET 10 8.467 -9.488 -4.307 77 1HE MET 10 1HE MET 10 9.023 -12.004 -6.799 78 2HE MET 10 2HE MET 10 10.715 -11.815 -7.258 79 3HE MET 10 3HE MET 10 9.603 -10.454 -7.410 80 H GLN 11 H GLN 11 7.119 -10.430 0.348 81 HA GLN 11 HA GLN 11 5.627 -12.852 0.485 82 1HB GLN 11 2HB GLN 11 6.974 -11.885 2.377 83 2HB GLN 11 1HB GLN 11 5.749 -10.633 2.535 84 1HG GLN 11 2HG GLN 11 4.130 -12.688 2.721 85 2HG GLN 11 1HG GLN 11 5.605 -13.523 3.208 86 1HE2 GLN 11 1HE2 GLN 11 3.210 -11.203 4.068 87 2HE2 GLN 11 2HE2 GLN 11 3.733 -10.943 5.694 88 H TYR 12 H TYR 12 4.294 -11.997 -1.363 89 HA TYR 12 HA TYR 12 2.528 -10.194 -1.770 90 1HB TYR 12 2HB TYR 12 2.425 -12.986 -2.164 91 2HB TYR 12 1HB TYR 12 0.836 -12.501 -1.583 92 HD1 TYR 12 1HD TYR 12 3.403 -11.284 -4.025 93 HD2 TYR 12 2HD TYR 12 -0.715 -11.940 -3.180 94 HE1 TYR 12 1HE TYR 12 2.818 -10.481 -6.274 95 HE2 TYR 12 2HE TYR 12 -1.312 -11.142 -5.428 96 HH TYR 12 HH TYR 12 1.062 -10.600 -7.874 97 H ASP 13 H ASP 13 1.762 -8.811 -0.346 98 HA ASP 13 HA ASP 13 -0.181 -9.791 1.628 99 1HB ASP 13 2HB ASP 13 2.273 -8.817 2.365 100 2HB ASP 13 1HB ASP 13 1.289 -7.357 2.402 101 HA PRO 14 HA PRO 14 -1.788 -6.606 -1.415 102 1HB PRO 14 2HB PRO 14 -4.244 -7.876 -1.587 103 2HB PRO 14 1HB PRO 14 -2.893 -8.119 -2.699 104 1HG PRO 14 2HG PRO 14 -3.731 -9.763 -0.346 105 2HG PRO 14 1HG PRO 14 -3.154 -10.295 -1.938 106 1HD PRO 14 2HD PRO 14 -1.543 -10.327 0.195 107 2HD PRO 14 1HD PRO 14 -0.930 -9.874 -1.410 108 H VAL 15 H VAL 15 -1.874 -5.023 0.227 109 HA VAL 15 HA VAL 15 -4.256 -5.060 1.949 110 HB VAL 15 HB VAL 15 -3.098 -3.548 3.397 111 1HG1 VAL 15 1HG1 VAL 15 -2.176 -6.159 2.835 112 2HG1 VAL 15 2HG1 VAL 15 -2.123 -5.285 4.367 113 3HG1 VAL 15 3HG1 VAL 15 -0.774 -5.167 3.236 114 1HG2 VAL 15 1HG2 VAL 15 -0.597 -3.098 2.791 115 2HG2 VAL 15 2HG2 VAL 15 -1.874 -2.082 2.122 116 3HG2 VAL 15 3HG2 VAL 15 -1.166 -3.366 1.143 117 H CYS 16 H CYS 16 -5.785 -3.669 1.624 118 HA CYS 16 HA CYS 16 -5.592 -1.773 -0.525 119 1HB CYS 16 2HB CYS 16 -7.661 -3.145 0.843 120 2HB CYS 16 1HB CYS 16 -7.946 -1.429 0.996 121 H GLY 17 H GLY 17 -5.190 0.355 -0.357 122 1HA GLY 17 2HA GLY 17 -4.981 1.397 2.392 123 2HA GLY 17 1HA GLY 17 -3.945 1.902 1.073 124 H SER 18 H SER 18 -5.532 3.432 2.906 125 HA SER 18 HA SER 18 -7.886 4.493 1.991 126 1HB SER 18 2HB SER 18 -6.517 5.061 4.120 127 2HB SER 18 1HB SER 18 -5.716 6.262 3.106 128 HG SER 18 HG SER 18 -7.477 7.441 3.096 129 H ASP 19 H ASP 19 -8.031 4.616 -0.110 130 HA ASP 19 HA ASP 19 -7.523 6.917 -1.504 131 1HB ASP 19 2HB ASP 19 -5.093 6.074 -1.273 132 2HB ASP 19 1HB ASP 19 -5.553 4.808 -2.406 133 H GLY 20 H GLY 20 -7.871 3.471 -1.442 134 1HA GLY 20 2HA GLY 20 -9.840 2.464 -2.367 135 2HA GLY 20 1HA GLY 20 -9.769 3.639 -3.675 136 H ILE 21 H ILE 21 -6.966 1.866 -2.422 137 HA ILE 21 HA ILE 21 -7.063 0.210 -4.854 138 HB ILE 21 HB ILE 21 -4.795 2.025 -4.090 139 1HG1 ILE 21 2HG1 ILE 21 -6.594 2.943 -5.520 140 2HG1 ILE 21 1HG1 ILE 21 -5.054 2.849 -6.370 141 1HG2 ILE 21 1HG2 ILE 21 -4.782 -0.403 -5.854 142 2HG2 ILE 21 2HG2 ILE 21 -3.659 0.031 -4.565 143 3HG2 ILE 21 3HG2 ILE 21 -3.639 0.919 -6.088 144 1HD1 ILE 21 1HD1 ILE 21 -6.488 0.428 -6.798 145 2HD1 ILE 21 2HD1 ILE 21 -5.992 1.649 -7.968 146 3HD1 ILE 21 3HD1 ILE 21 -7.544 1.797 -7.145 147 H THR 22 H THR 22 -6.224 -1.774 -4.725 148 HA THR 22 HA THR 22 -5.352 -2.709 -2.101 149 HB THR 22 HB THR 22 -6.083 -4.190 -4.639 150 HG1 THR 22 1HG THR 22 -7.448 -4.403 -2.206 151 1HG2 THR 22 1HG2 THR 22 -4.887 -5.878 -3.798 152 2HG2 THR 22 2HG2 THR 22 -6.230 -6.042 -2.667 153 3HG2 THR 22 3HG2 THR 22 -4.787 -5.143 -2.199 154 H TYR 23 H TYR 23 -3.232 -2.652 -1.696 155 HA TYR 23 HA TYR 23 -1.370 -2.739 -3.932 156 1HB TYR 23 2HB TYR 23 -0.782 -2.053 -1.064 157 2HB TYR 23 1HB TYR 23 0.178 -1.702 -2.492 158 HD1 TYR 23 1HD TYR 23 -0.684 -0.075 -4.193 159 HD2 TYR 23 2HD TYR 23 -2.565 -0.610 -0.416 160 HE1 TYR 23 1HE TYR 23 -1.870 2.056 -4.489 161 HE2 TYR 23 2HE TYR 23 -3.755 1.520 -0.704 162 HH TYR 23 HH TYR 23 -3.093 3.645 -3.429 163 H GLY 24 H GLY 24 0.104 -4.226 -4.235 164 1HA GLY 24 2HA GLY 24 -0.145 -6.819 -3.331 165 2HA GLY 24 1HA GLY 24 1.345 -6.153 -3.982 166 H ASN 25 H ASN 25 1.391 -4.142 -1.816 167 HA ASN 25 HA ASN 25 1.593 -5.480 0.657 168 1HB ASN 25 2HB ASN 25 4.306 -4.609 0.127 169 2HB ASN 25 1HB ASN 25 3.736 -6.157 0.740 170 1HD2 ASN 25 1HD2 ASN 25 4.920 -7.549 -0.408 171 2HD2 ASN 25 2HD2 ASN 25 4.931 -7.652 -2.132 172 H ALA 26 H ALA 26 1.682 -4.057 2.291 173 HA ALA 26 HA ALA 26 1.052 -1.396 1.846 174 1HB ALA 26 1HB ALA 26 0.961 -1.157 4.124 175 2HB ALA 26 2HB ALA 26 2.411 -2.124 4.393 176 3HB ALA 26 3HB ALA 26 0.885 -2.915 3.999 177 H CYS 27 H CYS 27 4.055 -2.989 1.775 178 HA CYS 27 HA CYS 27 5.690 -0.671 2.291 179 1HB CYS 27 2HB CYS 27 6.205 -3.484 1.390 180 2HB CYS 27 1HB CYS 27 7.450 -2.260 1.207 181 H MET 28 H MET 28 4.381 -2.418 -0.448 182 HA MET 28 HA MET 28 6.004 -1.091 -2.381 183 1HB MET 28 2HB MET 28 3.524 -2.793 -2.513 184 2HB MET 28 1HB MET 28 4.272 -2.119 -3.957 185 1HG MET 28 2HG MET 28 6.435 -3.232 -2.916 186 2HG MET 28 1HG MET 28 5.234 -4.256 -2.134 187 1HE MET 28 1HE MET 28 7.475 -3.687 -4.712 188 2HE MET 28 2HE MET 28 6.997 -4.591 -6.149 189 3HE MET 28 3HE MET 28 7.501 -5.449 -4.693 190 H LEU 29 H LEU 29 2.758 -0.603 -1.124 191 HA LEU 29 HA LEU 29 2.333 1.588 -2.935 192 1HB LEU 29 2HB LEU 29 0.172 1.569 -2.283 193 2HB LEU 29 1HB LEU 29 0.640 -0.074 -1.946 194 HG LEU 29 HG LEU 29 -0.496 0.328 -0.051 195 1HD1 LEU 29 1HD1 LEU 29 2.135 0.279 0.371 196 2HD1 LEU 29 2HD1 LEU 29 0.941 0.379 1.663 197 3HD1 LEU 29 3HD1 LEU 29 1.745 1.836 1.096 198 1HD2 LEU 29 1HD2 LEU 29 -0.730 2.804 -1.010 199 2HD2 LEU 29 2HD2 LEU 29 0.303 3.126 0.381 200 3HD2 LEU 29 3HD2 LEU 29 -1.259 2.339 0.606 201 H LEU 30 H LEU 30 3.810 1.145 0.123 202 HA LEU 30 HA LEU 30 3.334 3.733 1.180 203 1HB LEU 30 2HB LEU 30 4.934 3.259 2.766 204 2HB LEU 30 1HB LEU 30 4.522 1.628 2.271 205 HG LEU 30 HG LEU 30 6.497 1.933 0.600 206 1HD1 LEU 30 1HD1 LEU 30 6.695 4.291 2.322 207 2HD1 LEU 30 2HD1 LEU 30 7.401 3.982 0.736 208 3HD1 LEU 30 3HD1 LEU 30 8.190 3.364 2.188 209 1HD2 LEU 30 1HD2 LEU 30 6.283 0.969 3.292 210 2HD2 LEU 30 2HD2 LEU 30 7.904 1.600 3.006 211 3HD2 LEU 30 3HD2 LEU 30 7.249 0.343 1.957 212 H GLY 31 H GLY 31 5.656 2.267 -1.014 213 1HA GLY 31 2HA GLY 31 7.244 4.578 -1.435 214 2HA GLY 31 1HA GLY 31 7.125 3.198 -2.519 215 H ALA 32 H ALA 32 4.309 3.329 -2.845 216 HA ALA 32 HA ALA 32 4.099 4.983 -5.076 217 1HB ALA 32 1HB ALA 32 1.582 4.611 -4.701 218 2HB ALA 32 2HB ALA 32 2.088 3.596 -3.351 219 3HB ALA 32 3HB ALA 32 2.605 3.204 -4.989 220 H SER 33 H SER 33 3.342 5.584 -1.701 221 HA SER 33 HA SER 33 1.940 8.013 -2.119 222 1HB SER 33 2HB SER 33 1.578 7.877 0.093 223 2HB SER 33 1HB SER 33 2.483 6.365 0.063 224 HG SER 33 HG SER 33 4.361 7.541 0.529 225 H CYS 34 H CYS 34 5.279 7.317 -1.085 226 HA CYS 34 HA CYS 34 6.126 10.012 -1.015 227 1HB CYS 34 2HB CYS 34 7.480 8.477 0.129 228 2HB CYS 34 1HB CYS 34 7.559 7.394 -1.250 229 H ARG 35 H ARG 35 5.768 7.772 -3.665 230 HA ARG 35 HA ARG 35 7.437 9.281 -5.462 231 1HB ARG 35 2HB ARG 35 7.142 7.583 -6.956 232 2HB ARG 35 1HB ARG 35 6.757 6.724 -5.473 233 1HG ARG 35 2HG ARG 35 4.328 7.347 -5.960 234 2HG ARG 35 1HG ARG 35 4.896 7.747 -7.582 235 1HD ARG 35 2HD ARG 35 5.493 5.102 -6.297 236 2HD ARG 35 1HD ARG 35 3.995 5.385 -7.183 237 HE ARG 35 HE ARG 35 6.674 5.181 -8.285 238 1HH1 ARG 35 1HH1 ARG 35 3.334 6.021 -8.804 239 2HH1 ARG 35 2HH1 ARG 35 3.435 5.892 -10.528 240 1HH2 ARG 35 1HH2 ARG 35 6.819 5.003 -10.549 241 2HH2 ARG 35 2HH2 ARG 35 5.418 5.309 -11.522 242 H SER 36 H SER 36 3.979 8.957 -4.851 243 HA SER 36 HA SER 36 3.221 10.634 -7.048 244 1HB SER 36 2HB SER 36 1.662 8.960 -6.270 245 2HB SER 36 1HB SER 36 1.676 9.638 -4.645 246 HG SER 36 HG SER 36 0.500 10.652 -6.987 247 H ASP 37 H ASP 37 1.948 11.311 -3.868 248 HA ASP 37 HA ASP 37 3.478 13.529 -3.168 249 1HB ASP 37 2HB ASP 37 2.169 14.185 -5.430 250 2HB ASP 37 1HB ASP 37 0.943 14.629 -4.246 251 H THR 38 H THR 38 0.338 11.992 -3.223 252 HA THR 38 HA THR 38 -0.371 13.151 -0.642 253 HB THR 38 HB THR 38 -2.463 11.625 -1.113 254 HG1 THR 38 1HG THR 38 -1.776 12.095 -3.776 255 1HG2 THR 38 1HG2 THR 38 -2.198 14.210 -1.287 256 2HG2 THR 38 2HG2 THR 38 -3.595 13.404 -2.001 257 3HG2 THR 38 3HG2 THR 38 -2.243 13.895 -3.022 258 HA PRO 39 HA PRO 39 1.412 9.523 1.279 259 1HB PRO 39 2HB PRO 39 0.784 10.226 3.832 260 2HB PRO 39 1HB PRO 39 2.156 10.906 2.949 261 1HG PRO 39 2HG PRO 39 -0.570 12.060 3.396 262 2HG PRO 39 1HG PRO 39 1.012 12.858 3.483 263 1HD PRO 39 2HD PRO 39 -0.605 13.085 1.330 264 2HD PRO 39 1HD PRO 39 1.165 13.085 1.191 265 H ILE 40 H ILE 40 -0.446 8.370 0.171 266 HA ILE 40 HA ILE 40 -2.971 8.007 1.184 267 HB ILE 40 HB ILE 40 -3.072 5.971 0.022 268 1HG1 ILE 40 2HG1 ILE 40 -0.431 5.601 1.087 269 2HG1 ILE 40 1HG1 ILE 40 -1.521 4.404 0.405 270 1HG2 ILE 40 1HG2 ILE 40 -0.872 7.359 -1.464 271 2HG2 ILE 40 2HG2 ILE 40 -2.463 8.095 -1.273 272 3HG2 ILE 40 3HG2 ILE 40 -2.301 6.546 -2.103 273 1HD1 ILE 40 1HD1 ILE 40 0.781 4.611 -0.627 274 2HD1 ILE 40 2HD1 ILE 40 0.224 6.135 -1.313 275 3HD1 ILE 40 3HD1 ILE 40 -0.589 4.628 -1.736 276 H GLU 41 H GLU 41 -3.694 5.749 2.229 277 HA GLU 41 HA GLU 41 -1.853 5.113 4.436 278 1HB GLU 41 2HB GLU 41 -4.789 5.597 4.908 279 2HB GLU 41 1HB GLU 41 -3.522 5.385 6.109 280 1HG GLU 41 2HG GLU 41 -3.002 7.621 4.340 281 2HG GLU 41 1HG GLU 41 -4.538 7.775 5.190 282 H LEU 42 H LEU 42 -3.133 3.333 5.851 283 HA LEU 42 HA LEU 42 -3.914 1.254 3.917 284 1HB LEU 42 2HB LEU 42 -2.026 1.213 6.038 285 2HB LEU 42 1HB LEU 42 -3.352 0.161 6.496 286 HG LEU 42 HG LEU 42 -1.527 -1.042 5.337 287 1HD1 LEU 42 1HD1 LEU 42 -4.333 -1.047 4.635 288 2HD1 LEU 42 2HD1 LEU 42 -3.236 -2.398 4.920 289 3HD1 LEU 42 3HD1 LEU 42 -3.323 -1.654 3.324 290 1HD2 LEU 42 1HD2 LEU 42 -2.356 0.241 2.773 291 2HD2 LEU 42 2HD2 LEU 42 -0.858 -0.597 3.182 292 3HD2 LEU 42 3HD2 LEU 42 -1.151 1.033 3.789 293 H VAL 43 H VAL 43 -5.911 0.371 4.073 294 HA VAL 43 HA VAL 43 -7.495 1.157 6.424 295 HB VAL 43 HB VAL 43 -8.076 2.429 4.393 296 1HG1 VAL 43 1HG1 VAL 43 -8.258 -0.261 3.251 297 2HG1 VAL 43 2HG1 VAL 43 -7.919 1.288 2.481 298 3HG1 VAL 43 3HG1 VAL 43 -9.582 0.821 2.825 299 1HG2 VAL 43 1HG2 VAL 43 -9.839 2.430 5.836 300 2HG2 VAL 43 2HG2 VAL 43 -10.032 0.677 5.783 301 3HG2 VAL 43 3HG2 VAL 43 -10.584 1.667 4.432 302 H HIS 44 H HIS 44 -6.913 -1.333 4.007 303 HA HIS 44 HA HIS 44 -8.153 -3.271 5.826 304 1HB HIS 44 2HB HIS 44 -8.489 -3.682 2.889 305 2HB HIS 44 1HB HIS 44 -9.489 -4.251 4.224 306 HD1 HIS 44 1HD HIS 44 -10.309 -1.742 5.600 307 HD2 HIS 44 2HD HIS 44 -10.067 -2.024 1.472 308 HE1 HIS 44 1HE HIS 44 -11.773 0.092 4.718 309 HE2 HIS 44 2HE HIS 44 -11.764 -0.223 2.218 310 H LYS 45 H LYS 45 -7.123 -5.217 5.983 311 HA LYS 45 HA LYS 45 -4.506 -5.379 4.702 312 1HB LYS 45 2HB LYS 45 -5.424 -7.404 6.687 313 2HB LYS 45 1HB LYS 45 -3.825 -6.716 6.449 314 1HG LYS 45 2HG LYS 45 -4.164 -5.210 8.040 315 2HG LYS 45 1HG LYS 45 -5.684 -4.690 7.311 316 1HD LYS 45 2HD LYS 45 -6.557 -5.507 9.230 317 2HD LYS 45 1HD LYS 45 -6.457 -7.042 8.365 318 1HE LYS 45 2HE LYS 45 -4.185 -6.028 10.044 319 2HE LYS 45 1HE LYS 45 -5.517 -6.944 10.747 320 1HZ LYS 45 1HZ LYS 45 -4.724 -8.371 8.531 321 2HZ LYS 45 2HZ LYS 45 -4.430 -8.764 10.149 322 3HZ LYS 45 3HZ LYS 45 -3.283 -7.883 9.271 323 H GLY 46 H GLY 46 -6.137 -5.815 2.721 324 1HA GLY 46 2HA GLY 46 -5.568 -8.384 1.802 325 2HA GLY 46 1HA GLY 46 -7.201 -8.417 2.449 326 H ARG 47 H ARG 47 -8.284 -8.694 0.546 327 HA ARG 47 HA ARG 47 -7.775 -6.877 -1.665 328 1HB ARG 47 2HB ARG 47 -9.847 -9.066 -1.492 329 2HB ARG 47 1HB ARG 47 -9.249 -8.276 -2.945 330 1HG ARG 47 2HG ARG 47 -6.962 -9.205 -2.296 331 2HG ARG 47 1HG ARG 47 -7.844 -10.238 -1.169 332 1HD ARG 47 2HD ARG 47 -8.332 -10.086 -4.143 333 2HD ARG 47 1HD ARG 47 -7.407 -11.347 -3.328 334 HE ARG 47 HE ARG 47 -9.862 -11.316 -2.093 335 1HH1 ARG 47 1HH1 ARG 47 -8.687 -11.792 -5.336 336 2HH1 ARG 47 2HH1 ARG 47 -9.980 -12.851 -5.788 337 1HH2 ARG 47 1HH2 ARG 47 -11.570 -12.707 -2.676 338 2HH2 ARG 47 2HH2 ARG 47 -11.619 -13.371 -4.275 339 H CYS 48 H CYS 48 -8.542 -5.254 0.188 340 HA CYS 48 HA CYS 48 -10.111 -3.786 0.954 341 1HB CYS 48 2HB CYS 48 -10.380 -4.067 -1.929 342 2HB CYS 48 1HB CYS 48 -11.874 -3.515 -1.179 Start of MODEL 16 1 1H LYS 1 1HT LYS 1 3.512 9.082 6.984 2 2H LYS 1 2HT LYS 1 5.078 9.729 7.257 3 3H LYS 1 3HT LYS 1 4.172 9.087 8.566 4 HA LYS 1 HA LYS 1 5.129 7.186 8.256 5 1HB LYS 1 2HB LYS 1 3.273 7.507 6.023 6 2HB LYS 1 1HB LYS 1 4.559 6.361 5.669 7 1HG LYS 1 2HG LYS 1 2.359 5.523 6.735 8 2HG LYS 1 1HG LYS 1 3.899 4.903 7.329 9 1HD LYS 1 2HD LYS 1 3.134 7.317 8.720 10 2HD LYS 1 1HD LYS 1 1.873 6.087 8.833 11 1HE LYS 1 2HE LYS 1 3.227 4.611 9.963 12 2HE LYS 1 1HE LYS 1 4.709 5.301 9.304 13 1HZ LYS 1 1HZ LYS 1 4.887 6.294 11.276 14 2HZ LYS 1 2HZ LYS 1 3.277 5.989 11.696 15 3HZ LYS 1 3HZ LYS 1 3.663 7.339 10.751 16 HA PRO 2 HA PRO 2 9.079 7.267 6.330 17 1HB PRO 2 2HB PRO 2 8.607 4.675 4.984 18 2HB PRO 2 1HB PRO 2 9.845 5.121 6.160 19 1HG PRO 2 2HG PRO 2 7.793 3.550 6.841 20 2HG PRO 2 1HG PRO 2 8.449 4.752 7.969 21 1HD PRO 2 2HD PRO 2 5.966 4.869 6.302 22 2HD PRO 2 1HD PRO 2 6.233 5.424 7.968 23 H ASP 3 H ASP 3 10.110 6.318 4.017 24 HA ASP 3 HA ASP 3 8.407 7.393 1.873 25 1HB ASP 3 2HB ASP 3 11.350 8.014 2.229 26 2HB ASP 3 1HB ASP 3 10.314 8.591 0.926 27 H CYS 4 H CYS 4 9.254 6.818 -0.306 28 HA CYS 4 HA CYS 4 9.196 4.290 -0.979 29 1HB CYS 4 2HB CYS 4 11.500 5.356 -2.394 30 2HB CYS 4 1HB CYS 4 9.924 4.887 -3.010 31 HA PRO 5 HA PRO 5 12.658 2.306 1.008 32 1HB PRO 5 2HB PRO 5 11.659 -0.155 0.964 33 2HB PRO 5 1HB PRO 5 10.903 1.096 1.960 34 1HG PRO 5 2HG PRO 5 10.006 -0.062 -0.629 35 2HG PRO 5 1HG PRO 5 9.040 0.543 0.727 36 1HD PRO 5 2HD PRO 5 9.711 1.933 -1.660 37 2HD PRO 5 1HD PRO 5 8.900 2.593 -0.230 38 H LEU 6 H LEU 6 13.461 -0.214 0.386 39 HA LEU 6 HA LEU 6 14.153 -0.100 -2.473 40 1HB LEU 6 2HB LEU 6 15.912 0.181 -0.311 41 2HB LEU 6 1HB LEU 6 16.155 -1.456 -0.890 42 HG LEU 6 HG LEU 6 16.666 -0.641 -3.119 43 1HD1 LEU 6 1HD1 LEU 6 17.001 2.107 -2.814 44 2HD1 LEU 6 2HD1 LEU 6 15.415 1.758 -2.124 45 3HD1 LEU 6 3HD1 LEU 6 15.779 1.283 -3.783 46 1HD2 LEU 6 1HD2 LEU 6 18.649 0.925 -2.398 47 2HD2 LEU 6 2HD2 LEU 6 18.637 -0.782 -1.959 48 3HD2 LEU 6 3HD2 LEU 6 18.159 0.434 -0.775 49 H ILE 7 H ILE 7 12.063 -1.482 -2.187 50 HA ILE 7 HA ILE 7 11.121 -3.519 -2.570 51 HB ILE 7 HB ILE 7 13.984 -4.460 -2.595 52 1HG1 ILE 7 2HG1 ILE 7 12.778 -4.668 -5.133 53 2HG1 ILE 7 1HG1 ILE 7 12.328 -3.083 -4.510 54 1HG2 ILE 7 1HG2 ILE 7 11.629 -5.972 -3.680 55 2HG2 ILE 7 2HG2 ILE 7 12.206 -6.196 -2.029 56 3HG2 ILE 7 3HG2 ILE 7 13.269 -6.551 -3.390 57 1HD1 ILE 7 1HD1 ILE 7 15.168 -3.907 -4.296 58 2HD1 ILE 7 2HD1 ILE 7 14.466 -2.310 -4.556 59 3HD1 ILE 7 3HD1 ILE 7 14.541 -3.468 -5.884 60 H CYS 8 H CYS 8 9.965 -4.075 -0.818 61 HA CYS 8 HA CYS 8 11.229 -4.694 1.686 62 1HB CYS 8 2HB CYS 8 8.693 -3.822 0.906 63 2HB CYS 8 1HB CYS 8 8.461 -5.383 1.674 64 H THR 9 H THR 9 8.719 -6.593 0.043 65 HA THR 9 HA THR 9 10.386 -8.932 -0.038 66 HB THR 9 HB THR 9 9.774 -8.873 2.350 67 HG1 THR 9 1HG THR 9 8.387 -10.956 1.035 68 1HG2 THR 9 1HG2 THR 9 7.714 -7.877 2.585 69 2HG2 THR 9 2HG2 THR 9 7.337 -9.584 2.811 70 3HG2 THR 9 3HG2 THR 9 6.999 -8.803 1.266 71 H MET 10 H MET 10 9.165 -10.876 -0.767 72 HA MET 10 HA MET 10 7.110 -10.062 -2.693 73 1HB MET 10 2HB MET 10 8.811 -12.561 -2.586 74 2HB MET 10 1HB MET 10 7.640 -12.182 -3.843 75 1HG MET 10 2HG MET 10 10.116 -10.593 -3.211 76 2HG MET 10 1HG MET 10 9.923 -11.717 -4.555 77 1HE MET 10 1HE MET 10 7.411 -11.419 -5.871 78 2HE MET 10 2HE MET 10 6.780 -9.820 -6.271 79 3HE MET 10 3HE MET 10 6.517 -10.495 -4.663 80 H GLN 11 H GLN 11 6.720 -10.636 0.216 81 HA GLN 11 HA GLN 11 5.192 -13.091 0.283 82 1HB GLN 11 2HB GLN 11 6.084 -11.060 2.246 83 2HB GLN 11 1HB GLN 11 4.561 -11.858 2.609 84 1HG GLN 11 2HG GLN 11 6.133 -13.973 1.944 85 2HG GLN 11 1HG GLN 11 7.298 -12.885 2.698 86 1HE2 GLN 11 1HE2 GLN 11 4.669 -15.016 3.182 87 2HE2 GLN 11 2HE2 GLN 11 4.580 -14.884 4.902 88 H TYR 12 H TYR 12 4.015 -11.984 -1.638 89 HA TYR 12 HA TYR 12 2.343 -10.054 -1.908 90 1HB TYR 12 2HB TYR 12 2.175 -12.769 -2.677 91 2HB TYR 12 1HB TYR 12 0.571 -12.275 -2.142 92 HD1 TYR 12 1HD TYR 12 -0.833 -11.452 -3.769 93 HD2 TYR 12 2HD TYR 12 3.358 -10.862 -4.206 94 HE1 TYR 12 1HE TYR 12 -1.221 -10.327 -5.921 95 HE2 TYR 12 2HE TYR 12 2.979 -9.735 -6.358 96 HH TYR 12 HH TYR 12 -0.153 -8.800 -7.421 97 H ASP 13 H ASP 13 1.786 -8.930 -0.115 98 HA ASP 13 HA ASP 13 -0.424 -10.051 1.471 99 1HB ASP 13 2HB ASP 13 2.074 -9.168 2.441 100 2HB ASP 13 1HB ASP 13 0.927 -7.891 2.838 101 HA PRO 14 HA PRO 14 -1.456 -6.377 -1.312 102 1HB PRO 14 2HB PRO 14 -4.026 -7.497 -1.628 103 2HB PRO 14 1HB PRO 14 -2.712 -7.522 -2.806 104 1HG PRO 14 2HG PRO 14 -3.537 -9.601 -0.839 105 2HG PRO 14 1HG PRO 14 -2.897 -9.795 -2.483 106 1HD PRO 14 2HD PRO 14 -1.351 -10.262 -0.365 107 2HD PRO 14 1HD PRO 14 -0.693 -9.427 -1.792 108 H VAL 15 H VAL 15 -1.881 -4.669 -0.120 109 HA VAL 15 HA VAL 15 -4.113 -4.788 1.781 110 HB VAL 15 HB VAL 15 -2.839 -3.080 3.098 111 1HG1 VAL 15 1HG1 VAL 15 -2.707 -5.800 3.195 112 2HG1 VAL 15 2HG1 VAL 15 -2.033 -4.714 4.410 113 3HG1 VAL 15 3HG1 VAL 15 -1.002 -5.356 3.132 114 1HG2 VAL 15 1HG2 VAL 15 -1.265 -2.141 1.701 115 2HG2 VAL 15 2HG2 VAL 15 -0.782 -3.699 1.030 116 3HG2 VAL 15 3HG2 VAL 15 -0.282 -3.248 2.660 117 H CYS 16 H CYS 16 -5.619 -3.344 1.504 118 HA CYS 16 HA CYS 16 -5.427 -1.476 -0.664 119 1HB CYS 16 2HB CYS 16 -7.489 -2.764 0.768 120 2HB CYS 16 1HB CYS 16 -7.708 -1.042 0.964 121 H GLY 17 H GLY 17 -4.826 0.589 -0.539 122 1HA GLY 17 2HA GLY 17 -4.433 1.677 2.155 123 2HA GLY 17 1HA GLY 17 -3.518 2.150 0.733 124 H SER 18 H SER 18 -5.180 3.567 2.785 125 HA SER 18 HA SER 18 -7.513 4.622 1.833 126 1HB SER 18 2HB SER 18 -5.996 5.131 3.999 127 2HB SER 18 1HB SER 18 -5.610 6.560 3.042 128 HG SER 18 HG SER 18 -8.231 5.678 3.683 129 H ASP 19 H ASP 19 -7.630 4.902 -0.243 130 HA ASP 19 HA ASP 19 -7.087 7.262 -1.503 131 1HB ASP 19 2HB ASP 19 -4.731 6.929 -1.415 132 2HB ASP 19 1HB ASP 19 -4.879 5.236 -1.876 133 H GLY 20 H GLY 20 -7.426 3.821 -1.625 134 1HA GLY 20 2HA GLY 20 -9.323 2.869 -2.743 135 2HA GLY 20 1HA GLY 20 -9.143 4.094 -3.992 136 H ILE 21 H ILE 21 -6.425 2.310 -2.614 137 HA ILE 21 HA ILE 21 -6.324 0.741 -5.107 138 HB ILE 21 HB ILE 21 -4.057 2.374 -3.990 139 1HG1 ILE 21 2HG1 ILE 21 -5.720 3.578 -5.387 140 2HG1 ILE 21 1HG1 ILE 21 -4.127 3.515 -6.134 141 1HG2 ILE 21 1HG2 ILE 21 -4.051 0.365 -6.239 142 2HG2 ILE 21 2HG2 ILE 21 -3.227 0.202 -4.688 143 3HG2 ILE 21 3HG2 ILE 21 -2.718 1.445 -5.832 144 1HD1 ILE 21 1HD1 ILE 21 -5.379 1.277 -7.128 145 2HD1 ILE 21 2HD1 ILE 21 -5.179 2.820 -7.959 146 3HD1 ILE 21 3HD1 ILE 21 -6.665 2.483 -7.074 147 H THR 22 H THR 22 -5.632 -1.290 -4.953 148 HA THR 22 HA THR 22 -4.933 -2.307 -2.302 149 HB THR 22 HB THR 22 -5.571 -3.818 -4.845 150 HG1 THR 22 1HG THR 22 -7.559 -4.232 -3.625 151 1HG2 THR 22 1HG2 THR 22 -5.844 -5.759 -3.495 152 2HG2 THR 22 2HG2 THR 22 -5.561 -4.836 -2.018 153 3HG2 THR 22 3HG2 THR 22 -4.247 -5.086 -3.167 154 H TYR 23 H TYR 23 -2.809 -1.870 -2.007 155 HA TYR 23 HA TYR 23 -0.874 -2.202 -4.089 156 1HB TYR 23 2HB TYR 23 -0.412 -1.718 -1.145 157 2HB TYR 23 1HB TYR 23 0.699 -1.391 -2.469 158 HD1 TYR 23 1HD TYR 23 -2.387 -0.315 -0.805 159 HD2 TYR 23 2HD TYR 23 0.369 0.528 -3.935 160 HE1 TYR 23 1HE TYR 23 -3.422 1.893 -1.108 161 HE2 TYR 23 2HE TYR 23 -0.652 2.746 -4.239 162 HH TYR 23 HH TYR 23 -3.223 3.900 -2.107 163 H GLY 24 H GLY 24 0.807 -3.628 -4.186 164 1HA GLY 24 2HA GLY 24 0.247 -6.306 -3.639 165 2HA GLY 24 1HA GLY 24 1.841 -5.676 -4.031 166 H ASN 25 H ASN 25 1.572 -3.882 -1.608 167 HA ASN 25 HA ASN 25 1.407 -5.468 0.688 168 1HB ASN 25 2HB ASN 25 4.100 -5.245 -0.592 169 2HB ASN 25 1HB ASN 25 3.992 -5.229 1.164 170 1HD2 ASN 25 1HD2 ASN 25 4.976 -7.179 -0.959 171 2HD2 ASN 25 2HD2 ASN 25 4.284 -8.687 -0.480 172 H ALA 26 H ALA 26 1.671 -4.278 2.573 173 HA ALA 26 HA ALA 26 1.122 -1.572 2.484 174 1HB ALA 26 1HB ALA 26 2.600 -2.866 4.766 175 2HB ALA 26 2HB ALA 26 0.885 -3.146 4.463 176 3HB ALA 26 3HB ALA 26 1.464 -1.519 4.825 177 H CYS 27 H CYS 27 4.132 -3.257 2.292 178 HA CYS 27 HA CYS 27 5.840 -1.034 2.838 179 1HB CYS 27 2HB CYS 27 6.208 -3.781 1.720 180 2HB CYS 27 1HB CYS 27 7.452 -2.582 1.409 181 H MET 28 H MET 28 4.546 -2.587 -0.036 182 HA MET 28 HA MET 28 5.911 -0.999 -1.919 183 1HB MET 28 2HB MET 28 3.320 -2.551 -2.091 184 2HB MET 28 1HB MET 28 4.157 -1.860 -3.477 185 1HG MET 28 2HG MET 28 6.052 -3.380 -2.036 186 2HG MET 28 1HG MET 28 4.595 -4.361 -2.174 187 1HE MET 28 1HE MET 28 3.226 -4.296 -4.267 188 2HE MET 28 2HE MET 28 3.960 -4.907 -5.750 189 3HE MET 28 3HE MET 28 3.693 -3.175 -5.547 190 H LEU 29 H LEU 29 3.378 -0.400 0.236 191 HA LEU 29 HA LEU 29 2.055 1.629 -1.238 192 1HB LEU 29 2HB LEU 29 1.677 0.248 1.196 193 2HB LEU 29 1HB LEU 29 1.728 1.965 1.569 194 HG LEU 29 HG LEU 29 -0.158 0.491 -0.204 195 1HD1 LEU 29 1HD1 LEU 29 -1.643 0.904 1.398 196 2HD1 LEU 29 2HD1 LEU 29 -1.175 2.602 1.489 197 3HD1 LEU 29 3HD1 LEU 29 -0.279 1.389 2.405 198 1HD2 LEU 29 1HD2 LEU 29 0.671 3.354 -0.326 199 2HD2 LEU 29 2HD2 LEU 29 -0.995 2.913 -0.688 200 3HD2 LEU 29 3HD2 LEU 29 0.325 2.232 -1.637 201 H LEU 30 H LEU 30 4.235 1.717 1.584 202 HA LEU 30 HA LEU 30 4.451 4.448 1.811 203 1HB LEU 30 2HB LEU 30 6.616 4.123 2.828 204 2HB LEU 30 1HB LEU 30 5.539 2.839 3.344 205 HG LEU 30 HG LEU 30 6.894 1.906 1.045 206 1HD1 LEU 30 1HD1 LEU 30 9.234 2.008 1.932 207 2HD1 LEU 30 2HD1 LEU 30 8.684 3.239 3.066 208 3HD1 LEU 30 3HD1 LEU 30 8.606 3.542 1.332 209 1HD2 LEU 30 1HD2 LEU 30 7.730 1.055 3.757 210 2HD2 LEU 30 2HD2 LEU 30 7.266 0.089 2.357 211 3HD2 LEU 30 3HD2 LEU 30 6.027 0.870 3.339 212 H GLY 31 H GLY 31 5.907 2.260 -0.513 213 1HA GLY 31 2HA GLY 31 7.554 4.275 -1.753 214 2HA GLY 31 1HA GLY 31 7.173 2.690 -2.415 215 H ALA 32 H ALA 32 4.311 3.095 -2.107 216 HA ALA 32 HA ALA 32 3.770 4.307 -4.623 217 1HB ALA 32 1HB ALA 32 1.476 3.706 -4.216 218 2HB ALA 32 2HB ALA 32 1.813 3.442 -2.505 219 3HB ALA 32 3HB ALA 32 2.517 2.373 -3.718 220 H SER 33 H SER 33 2.875 5.128 -1.286 221 HA SER 33 HA SER 33 1.571 7.536 -1.857 222 1HB SER 33 2HB SER 33 2.688 7.864 0.678 223 2HB SER 33 1HB SER 33 1.104 7.184 0.306 224 HG SER 33 HG SER 33 1.816 5.280 0.828 225 H CYS 34 H CYS 34 4.959 6.782 -1.759 226 HA CYS 34 HA CYS 34 5.799 9.498 -1.314 227 1HB CYS 34 2HB CYS 34 7.928 8.677 -1.224 228 2HB CYS 34 1HB CYS 34 7.054 7.182 -0.917 229 H ARG 35 H ARG 35 5.412 7.374 -4.093 230 HA ARG 35 HA ARG 35 6.193 9.561 -5.880 231 1HB ARG 35 2HB ARG 35 6.869 8.007 -7.380 232 2HB ARG 35 1HB ARG 35 6.934 6.977 -5.960 233 1HG ARG 35 2HG ARG 35 4.584 7.149 -7.831 234 2HG ARG 35 1HG ARG 35 5.848 5.923 -7.912 235 1HD ARG 35 2HD ARG 35 4.976 4.759 -6.215 236 2HD ARG 35 1HD ARG 35 4.665 6.208 -5.266 237 HE ARG 35 HE ARG 35 2.505 6.168 -5.992 238 1HH1 ARG 35 1HH1 ARG 35 4.440 4.223 -8.142 239 2HH1 ARG 35 2HH1 ARG 35 3.078 3.617 -9.024 240 1HH2 ARG 35 1HH2 ARG 35 0.708 5.375 -7.149 241 2HH2 ARG 35 2HH2 ARG 35 0.958 4.274 -8.464 242 H SER 36 H SER 36 3.471 8.746 -4.411 243 HA SER 36 HA SER 36 1.662 8.673 -6.651 244 1HB SER 36 2HB SER 36 1.082 7.451 -4.636 245 2HB SER 36 1HB SER 36 1.157 8.927 -3.678 246 HG SER 36 HG SER 36 -0.967 8.013 -4.692 247 H ASP 37 H ASP 37 0.897 10.732 -3.949 248 HA ASP 37 HA ASP 37 1.628 13.216 -4.986 249 1HB ASP 37 2HB ASP 37 -0.857 13.857 -5.585 250 2HB ASP 37 1HB ASP 37 0.198 13.126 -6.790 251 H THR 38 H THR 38 -0.629 11.312 -3.104 252 HA THR 38 HA THR 38 -0.619 13.427 -1.061 253 HB THR 38 HB THR 38 -3.045 11.917 -0.885 254 HG1 THR 38 1HG THR 38 -3.285 11.576 -2.963 255 1HG2 THR 38 1HG2 THR 38 -2.377 14.789 -1.389 256 2HG2 THR 38 2HG2 THR 38 -3.089 14.044 0.043 257 3HG2 THR 38 3HG2 THR 38 -4.042 14.209 -1.431 258 HA PRO 39 HA PRO 39 0.814 10.433 1.823 259 1HB PRO 39 2HB PRO 39 -1.246 11.557 3.658 260 2HB PRO 39 1HB PRO 39 0.490 11.340 3.909 261 1HG PRO 39 2HG PRO 39 -0.516 13.755 3.420 262 2HG PRO 39 1HG PRO 39 1.037 13.256 2.724 263 1HD PRO 39 2HD PRO 39 -1.642 13.480 1.423 264 2HD PRO 39 1HD PRO 39 -0.030 13.824 0.760 265 H ILE 40 H ILE 40 0.012 8.548 0.845 266 HA ILE 40 HA ILE 40 -2.689 7.676 1.128 267 HB ILE 40 HB ILE 40 -0.278 5.964 0.518 268 1HG1 ILE 40 2HG1 ILE 40 -2.022 7.607 -1.328 269 2HG1 ILE 40 1HG1 ILE 40 -0.297 7.814 -1.040 270 1HG2 ILE 40 1HG2 ILE 40 -2.094 4.723 -0.813 271 2HG2 ILE 40 2HG2 ILE 40 -3.234 5.616 0.194 272 3HG2 ILE 40 3HG2 ILE 40 -2.060 4.531 0.940 273 1HD1 ILE 40 1HD1 ILE 40 0.248 5.891 -2.238 274 2HD1 ILE 40 2HD1 ILE 40 -1.023 6.658 -3.190 275 3HD1 ILE 40 3HD1 ILE 40 -1.401 5.270 -2.168 276 H GLU 41 H GLU 41 -3.409 5.805 2.345 277 HA GLU 41 HA GLU 41 -1.742 5.180 4.693 278 1HB GLU 41 2HB GLU 41 -4.595 6.145 4.716 279 2HB GLU 41 1HB GLU 41 -3.898 5.258 6.064 280 1HG GLU 41 2HG GLU 41 -2.241 7.483 5.193 281 2HG GLU 41 1HG GLU 41 -3.850 7.979 5.715 282 H LEU 42 H LEU 42 -3.180 3.456 6.069 283 HA LEU 42 HA LEU 42 -3.899 1.341 4.146 284 1HB LEU 42 2HB LEU 42 -1.952 1.318 6.198 285 2HB LEU 42 1HB LEU 42 -3.257 0.274 6.731 286 HG LEU 42 HG LEU 42 -1.364 -0.834 5.445 287 1HD1 LEU 42 1HD1 LEU 42 -2.805 -2.475 5.020 288 2HD1 LEU 42 2HD1 LEU 42 -3.700 -1.500 3.855 289 3HD1 LEU 42 3HD1 LEU 42 -4.062 -1.372 5.577 290 1HD2 LEU 42 1HD2 LEU 42 -0.861 -0.216 3.370 291 2HD2 LEU 42 2HD2 LEU 42 -1.873 1.204 3.639 292 3HD2 LEU 42 3HD2 LEU 42 -2.556 -0.235 2.879 293 H VAL 43 H VAL 43 -5.744 0.141 4.506 294 HA VAL 43 HA VAL 43 -7.327 0.801 6.885 295 HB VAL 43 HB VAL 43 -8.698 0.614 4.227 296 1HG1 VAL 43 1HG1 VAL 43 -9.375 1.905 6.868 297 2HG1 VAL 43 2HG1 VAL 43 -10.101 0.455 6.175 298 3HG1 VAL 43 3HG1 VAL 43 -10.365 2.023 5.413 299 1HG2 VAL 43 1HG2 VAL 43 -6.868 2.390 4.214 300 2HG2 VAL 43 2HG2 VAL 43 -7.843 3.237 5.416 301 3HG2 VAL 43 3HG2 VAL 43 -8.503 2.916 3.812 302 H HIS 44 H HIS 44 -6.798 -1.352 4.141 303 HA HIS 44 HA HIS 44 -7.896 -3.540 5.765 304 1HB HIS 44 2HB HIS 44 -8.359 -3.708 2.845 305 2HB HIS 44 1HB HIS 44 -9.366 -4.256 4.182 306 HD1 HIS 44 1HD HIS 44 -10.238 -1.910 5.632 307 HD2 HIS 44 2HD HIS 44 -9.633 -1.738 1.525 308 HE1 HIS 44 1HE HIS 44 -11.556 0.078 4.841 309 HE2 HIS 44 2HE HIS 44 -11.244 0.112 2.341 310 H LYS 45 H LYS 45 -6.768 -5.399 5.719 311 HA LYS 45 HA LYS 45 -4.262 -5.389 4.221 312 1HB LYS 45 2HB LYS 45 -5.220 -7.234 6.416 313 2HB LYS 45 1HB LYS 45 -3.615 -7.246 5.697 314 1HG LYS 45 2HG LYS 45 -2.934 -5.430 6.854 315 2HG LYS 45 1HG LYS 45 -4.529 -4.674 6.818 316 1HD LYS 45 2HD LYS 45 -5.275 -5.857 8.663 317 2HD LYS 45 1HD LYS 45 -4.082 -7.140 8.447 318 1HE LYS 45 2HE LYS 45 -2.811 -4.585 8.890 319 2HE LYS 45 1HE LYS 45 -3.933 -4.975 10.193 320 1HZ LYS 45 1HZ LYS 45 -1.498 -5.805 10.299 321 2HZ LYS 45 2HZ LYS 45 -2.041 -7.020 9.253 322 3HZ LYS 45 3HZ LYS 45 -2.751 -6.836 10.777 323 H GLY 46 H GLY 46 -6.056 -5.725 2.386 324 1HA GLY 46 2HA GLY 46 -5.548 -8.271 1.289 325 2HA GLY 46 1HA GLY 46 -7.170 -8.257 1.965 326 H ARG 47 H ARG 47 -8.300 -8.379 0.065 327 HA ARG 47 HA ARG 47 -7.745 -6.461 -2.054 328 1HB ARG 47 2HB ARG 47 -10.103 -8.250 -2.232 329 2HB ARG 47 1HB ARG 47 -8.909 -7.838 -3.455 330 1HG ARG 47 2HG ARG 47 -7.292 -9.326 -2.325 331 2HG ARG 47 1HG ARG 47 -8.563 -9.792 -1.192 332 1HD ARG 47 2HD ARG 47 -9.201 -11.363 -2.627 333 2HD ARG 47 1HD ARG 47 -9.660 -10.090 -3.756 334 HE ARG 47 HE ARG 47 -7.268 -11.726 -3.842 335 1HH1 ARG 47 1HH1 ARG 47 -8.937 -8.902 -5.016 336 2HH1 ARG 47 2HH1 ARG 47 -7.988 -8.783 -6.461 337 1HH2 ARG 47 1HH2 ARG 47 -6.012 -11.575 -5.739 338 2HH2 ARG 47 2HH2 ARG 47 -6.324 -10.303 -6.871 339 H CYS 48 H CYS 48 -8.444 -5.009 0.034 340 HA CYS 48 HA CYS 48 -9.904 -3.478 0.869 341 1HB CYS 48 2HB CYS 48 -10.245 -3.584 -1.999 342 2HB CYS 48 1HB CYS 48 -11.736 -3.083 -1.206 Start of MODEL 17 1 1H LYS 1 1HT LYS 1 14.138 14.008 -1.691 2 2H LYS 1 2HT LYS 1 13.486 15.261 -0.715 3 3H LYS 1 3HT LYS 1 13.506 15.422 -2.425 4 HA LYS 1 HA LYS 1 11.629 14.160 -0.724 5 1HB LYS 1 2HB LYS 1 11.713 15.854 -2.904 6 2HB LYS 1 1HB LYS 1 11.128 14.349 -3.602 7 1HG LYS 1 2HG LYS 1 9.908 15.736 -1.223 8 2HG LYS 1 1HG LYS 1 9.315 15.849 -2.882 9 1HD LYS 1 2HD LYS 1 9.141 13.311 -2.828 10 2HD LYS 1 1HD LYS 1 9.384 13.437 -1.084 11 1HE LYS 1 2HE LYS 1 7.290 15.124 -2.364 12 2HE LYS 1 1HE LYS 1 6.966 13.405 -2.136 13 1HZ LYS 1 1HZ LYS 1 8.029 14.867 0.153 14 2HZ LYS 1 2HZ LYS 1 6.881 13.625 0.100 15 3HZ LYS 1 3HZ LYS 1 6.433 15.209 -0.293 16 HA PRO 2 HA PRO 2 13.441 10.265 -2.634 17 1HB PRO 2 2HB PRO 2 13.868 8.934 -0.317 18 2HB PRO 2 1HB PRO 2 15.061 10.034 -1.017 19 1HG PRO 2 2HG PRO 2 13.096 10.527 1.188 20 2HG PRO 2 1HG PRO 2 14.805 10.989 1.090 21 1HD PRO 2 2HD PRO 2 12.787 12.725 0.578 22 2HD PRO 2 1HD PRO 2 14.363 12.823 -0.233 23 H ASP 3 H ASP 3 12.770 7.894 -1.606 24 HA ASP 3 HA ASP 3 9.878 7.896 -1.829 25 1HB ASP 3 2HB ASP 3 10.191 5.395 -1.906 26 2HB ASP 3 1HB ASP 3 11.000 6.289 -3.188 27 H CYS 4 H CYS 4 8.805 6.032 -0.402 28 HA CYS 4 HA CYS 4 9.209 6.885 2.331 29 1HB CYS 4 2HB CYS 4 7.135 5.156 1.055 30 2HB CYS 4 1HB CYS 4 7.211 5.415 2.783 31 HA PRO 5 HA PRO 5 10.483 2.350 2.791 32 1HB PRO 5 2HB PRO 5 9.981 0.596 0.870 33 2HB PRO 5 1HB PRO 5 8.651 1.323 1.776 34 1HG PRO 5 2HG PRO 5 9.533 1.831 -1.006 35 2HG PRO 5 1HG PRO 5 7.928 2.024 -0.286 36 1HD PRO 5 2HD PRO 5 9.968 4.031 -0.699 37 2HD PRO 5 1HD PRO 5 8.326 4.248 -0.059 38 H LEU 6 H LEU 6 11.736 0.386 1.407 39 HA LEU 6 HA LEU 6 13.689 1.344 -0.449 40 1HB LEU 6 2HB LEU 6 15.611 0.666 1.127 41 2HB LEU 6 1HB LEU 6 14.884 2.248 1.330 42 HG LEU 6 HG LEU 6 13.475 0.428 3.004 43 1HD1 LEU 6 1HD1 LEU 6 16.058 0.361 4.217 44 2HD1 LEU 6 2HD1 LEU 6 16.141 -0.404 2.629 45 3HD1 LEU 6 3HD1 LEU 6 14.978 -0.977 3.825 46 1HD2 LEU 6 1HD2 LEU 6 13.822 2.891 3.263 47 2HD2 LEU 6 2HD2 LEU 6 15.476 2.547 3.768 48 3HD2 LEU 6 3HD2 LEU 6 14.120 1.950 4.725 49 H ILE 7 H ILE 7 12.008 -0.574 -0.948 50 HA ILE 7 HA ILE 7 11.869 -2.703 -1.743 51 HB ILE 7 HB ILE 7 14.737 -2.894 -0.835 52 1HG1 ILE 7 2HG1 ILE 7 14.008 -2.887 -3.701 53 2HG1 ILE 7 1HG1 ILE 7 13.765 -1.369 -2.845 54 1HG2 ILE 7 1HG2 ILE 7 13.623 -4.738 -2.871 55 2HG2 ILE 7 2HG2 ILE 7 13.207 -5.040 -1.185 56 3HG2 ILE 7 3HG2 ILE 7 14.899 -5.001 -1.682 57 1HD1 ILE 7 1HD1 ILE 7 16.362 -2.843 -2.680 58 2HD1 ILE 7 2HD1 ILE 7 16.029 -1.140 -2.367 59 3HD1 ILE 7 3HD1 ILE 7 16.000 -1.756 -4.020 60 H CYS 8 H CYS 8 10.597 -4.083 -0.681 61 HA CYS 8 HA CYS 8 11.328 -4.795 2.068 62 1HB CYS 8 2HB CYS 8 8.934 -3.769 1.051 63 2HB CYS 8 1HB CYS 8 8.607 -5.438 1.484 64 H THR 9 H THR 9 8.990 -6.440 -0.010 65 HA THR 9 HA THR 9 10.695 -8.684 -0.491 66 HB THR 9 HB THR 9 10.359 -9.137 1.827 67 HG1 THR 9 1HG THR 9 10.118 -11.080 1.050 68 1HG2 THR 9 1HG2 THR 9 8.546 -7.862 2.528 69 2HG2 THR 9 2HG2 THR 9 7.975 -9.525 2.662 70 3HG2 THR 9 3HG2 THR 9 7.480 -8.529 1.293 71 H MET 10 H MET 10 9.093 -10.698 -0.947 72 HA MET 10 HA MET 10 7.092 -9.666 -2.842 73 1HB MET 10 2HB MET 10 8.694 -12.230 -2.870 74 2HB MET 10 1HB MET 10 7.388 -11.879 -3.992 75 1HG MET 10 2HG MET 10 9.795 -10.108 -3.700 76 2HG MET 10 1HG MET 10 9.735 -11.468 -4.820 77 1HE MET 10 1HE MET 10 7.300 -10.911 -7.289 78 2HE MET 10 2HE MET 10 8.738 -11.727 -6.673 79 3HE MET 10 3HE MET 10 8.903 -10.329 -7.735 80 H GLN 11 H GLN 11 6.957 -10.452 0.120 81 HA GLN 11 HA GLN 11 5.311 -12.761 0.286 82 1HB GLN 11 2HB GLN 11 6.326 -10.708 2.114 83 2HB GLN 11 1HB GLN 11 4.712 -11.268 2.527 84 1HG GLN 11 2HG GLN 11 5.461 -13.228 3.265 85 2HG GLN 11 1HG GLN 11 6.530 -13.441 1.882 86 1HE2 GLN 11 1HE2 GLN 11 6.480 -13.191 5.120 87 2HE2 GLN 11 2HE2 GLN 11 8.069 -12.577 5.405 88 H TYR 12 H TYR 12 4.132 -11.757 -1.681 89 HA TYR 12 HA TYR 12 2.424 -9.834 -1.988 90 1HB TYR 12 2HB TYR 12 2.379 -12.557 -2.760 91 2HB TYR 12 1HB TYR 12 0.743 -12.121 -2.276 92 HD1 TYR 12 1HD TYR 12 0.743 -9.243 -3.111 93 HD2 TYR 12 2HD TYR 12 2.158 -12.731 -5.096 94 HE1 TYR 12 1HE TYR 12 0.382 -8.147 -5.282 95 HE2 TYR 12 2HE TYR 12 1.802 -11.643 -7.272 96 HH TYR 12 HH TYR 12 0.133 -9.643 -8.077 97 H ASP 13 H ASP 13 1.666 -8.703 -0.285 98 HA ASP 13 HA ASP 13 -0.535 -9.936 1.221 99 1HB ASP 13 2HB ASP 13 1.918 -9.051 2.337 100 2HB ASP 13 1HB ASP 13 0.701 -7.858 2.781 101 HA PRO 14 HA PRO 14 -1.580 -6.185 -1.406 102 1HB PRO 14 2HB PRO 14 -4.147 -7.257 -1.781 103 2HB PRO 14 1HB PRO 14 -2.807 -7.319 -2.929 104 1HG PRO 14 2HG PRO 14 -3.721 -9.371 -0.966 105 2HG PRO 14 1HG PRO 14 -3.085 -9.588 -2.609 106 1HD PRO 14 2HD PRO 14 -1.560 -10.097 -0.485 107 2HD PRO 14 1HD PRO 14 -0.874 -9.296 -1.918 108 H VAL 15 H VAL 15 -1.808 -4.616 0.059 109 HA VAL 15 HA VAL 15 -4.043 -4.760 1.956 110 HB VAL 15 HB VAL 15 -2.837 -3.005 3.194 111 1HG1 VAL 15 1HG1 VAL 15 -0.705 -4.523 3.623 112 2HG1 VAL 15 2HG1 VAL 15 -1.651 -5.668 2.673 113 3HG1 VAL 15 3HG1 VAL 15 -2.316 -4.998 4.162 114 1HG2 VAL 15 1HG2 VAL 15 -1.629 -1.866 1.520 115 2HG2 VAL 15 2HG2 VAL 15 -0.819 -3.343 1.000 116 3HG2 VAL 15 3HG2 VAL 15 -0.420 -2.621 2.557 117 H CYS 16 H CYS 16 -5.685 -3.481 1.688 118 HA CYS 16 HA CYS 16 -5.754 -1.631 -0.500 119 1HB CYS 16 2HB CYS 16 -7.618 -3.105 1.012 120 2HB CYS 16 1HB CYS 16 -8.000 -1.413 1.225 121 H GLY 17 H GLY 17 -5.047 0.391 -0.365 122 1HA GLY 17 2HA GLY 17 -4.860 1.596 2.296 123 2HA GLY 17 1HA GLY 17 -3.938 2.089 0.889 124 H SER 18 H SER 18 -5.740 3.446 2.852 125 HA SER 18 HA SER 18 -8.113 4.298 1.789 126 1HB SER 18 2HB SER 18 -7.075 4.875 4.064 127 2HB SER 18 1HB SER 18 -6.234 6.175 3.218 128 HG SER 18 HG SER 18 -8.010 7.235 3.607 129 H ASP 19 H ASP 19 -8.119 4.545 -0.307 130 HA ASP 19 HA ASP 19 -7.708 7.000 -1.486 131 1HB ASP 19 2HB ASP 19 -5.260 5.534 -1.275 132 2HB ASP 19 1HB ASP 19 -5.722 5.589 -2.973 133 H GLY 20 H GLY 20 -7.854 3.544 -1.732 134 1HA GLY 20 2HA GLY 20 -9.778 2.621 -2.911 135 2HA GLY 20 1HA GLY 20 -9.477 3.811 -4.173 136 H ILE 21 H ILE 21 -6.799 2.182 -2.624 137 HA ILE 21 HA ILE 21 -6.582 0.448 -5.002 138 HB ILE 21 HB ILE 21 -4.636 2.487 -4.066 139 1HG1 ILE 21 2HG1 ILE 21 -4.197 2.642 -6.486 140 2HG1 ILE 21 1HG1 ILE 21 -5.286 1.286 -6.764 141 1HG2 ILE 21 1HG2 ILE 21 -3.761 -0.138 -5.266 142 2HG2 ILE 21 2HG2 ILE 21 -3.346 0.478 -3.667 143 3HG2 ILE 21 3HG2 ILE 21 -2.745 1.295 -5.110 144 1HD1 ILE 21 1HD1 ILE 21 -6.501 3.452 -5.251 145 2HD1 ILE 21 2HD1 ILE 21 -7.085 2.583 -6.672 146 3HD1 ILE 21 3HD1 ILE 21 -5.958 3.926 -6.859 147 H THR 22 H THR 22 -5.279 -1.379 -4.815 148 HA THR 22 HA THR 22 -4.895 -2.323 -2.048 149 HB THR 22 HB THR 22 -5.543 -3.869 -4.567 150 HG1 THR 22 1HG THR 22 -6.997 -3.938 -2.170 151 1HG2 THR 22 1HG2 THR 22 -5.162 -5.852 -3.565 152 2HG2 THR 22 2HG2 THR 22 -5.504 -5.230 -1.951 153 3HG2 THR 22 3HG2 THR 22 -3.946 -4.904 -2.710 154 H TYR 23 H TYR 23 -2.794 -1.820 -1.692 155 HA TYR 23 HA TYR 23 -0.804 -2.121 -3.720 156 1HB TYR 23 2HB TYR 23 -0.402 -1.565 -0.782 157 2HB TYR 23 1HB TYR 23 0.704 -1.209 -2.103 158 HD1 TYR 23 1HD TYR 23 -2.468 -0.261 -0.513 159 HD2 TYR 23 2HD TYR 23 0.324 0.674 -3.586 160 HE1 TYR 23 1HE TYR 23 -3.603 1.891 -0.882 161 HE2 TYR 23 2HE TYR 23 -0.797 2.835 -3.948 162 HH TYR 23 HH TYR 23 -2.802 4.246 -1.864 163 H GLY 24 H GLY 24 0.649 -3.618 -4.010 164 1HA GLY 24 2HA GLY 24 0.261 -6.249 -3.379 165 2HA GLY 24 1HA GLY 24 1.835 -5.581 -3.785 166 H ASN 25 H ASN 25 1.593 -3.806 -1.391 167 HA ASN 25 HA ASN 25 1.457 -5.333 0.944 168 1HB ASN 25 2HB ASN 25 4.146 -5.183 -0.364 169 2HB ASN 25 1HB ASN 25 4.036 -5.177 1.391 170 1HD2 ASN 25 1HD2 ASN 25 5.171 -7.146 -0.461 171 2HD2 ASN 25 2HD2 ASN 25 4.373 -8.636 -0.104 172 H ALA 26 H ALA 26 1.963 -4.136 2.827 173 HA ALA 26 HA ALA 26 1.412 -1.429 2.727 174 1HB ALA 26 1HB ALA 26 3.054 -1.876 4.999 175 2HB ALA 26 2HB ALA 26 2.089 -3.329 4.737 176 3HB ALA 26 3HB ALA 26 1.296 -1.765 4.925 177 H CYS 27 H CYS 27 4.391 -3.155 2.317 178 HA CYS 27 HA CYS 27 6.131 -0.895 2.593 179 1HB CYS 27 2HB CYS 27 6.515 -3.615 1.339 180 2HB CYS 27 1HB CYS 27 7.789 -2.419 1.511 181 H MET 28 H MET 28 4.639 -2.657 -0.063 182 HA MET 28 HA MET 28 5.860 -1.244 -2.162 183 1HB MET 28 2HB MET 28 3.212 -2.696 -1.999 184 2HB MET 28 1HB MET 28 3.918 -2.100 -3.496 185 1HG MET 28 2HG MET 28 5.948 -3.579 -2.299 186 2HG MET 28 1HG MET 28 4.483 -4.519 -2.026 187 1HE MET 28 1HE MET 28 6.969 -5.367 -5.232 188 2HE MET 28 2HE MET 28 6.184 -6.405 -4.043 189 3HE MET 28 3HE MET 28 7.135 -5.018 -3.511 190 H LEU 29 H LEU 29 3.387 -0.524 0.088 191 HA LEU 29 HA LEU 29 2.065 1.528 -1.318 192 1HB LEU 29 2HB LEU 29 1.933 0.321 1.245 193 2HB LEU 29 1HB LEU 29 2.083 2.054 1.477 194 HG LEU 29 HG LEU 29 -0.065 0.549 0.041 195 1HD1 LEU 29 1HD1 LEU 29 -1.514 1.608 1.578 196 2HD1 LEU 29 2HD1 LEU 29 -0.242 2.704 2.121 197 3HD1 LEU 29 3HD1 LEU 29 -0.153 0.986 2.511 198 1HD2 LEU 29 1HD2 LEU 29 -0.962 2.823 -0.549 199 2HD2 LEU 29 2HD2 LEU 29 0.452 2.316 -1.466 200 3HD2 LEU 29 3HD2 LEU 29 0.626 3.471 -0.151 201 H LEU 30 H LEU 30 4.594 1.602 1.180 202 HA LEU 30 HA LEU 30 5.101 4.252 1.360 203 1HB LEU 30 2HB LEU 30 6.954 1.883 1.282 204 2HB LEU 30 1HB LEU 30 7.561 3.500 1.577 205 HG LEU 30 HG LEU 30 5.546 3.366 3.368 206 1HD1 LEU 30 1HD1 LEU 30 5.505 0.842 2.596 207 2HD1 LEU 30 2HD1 LEU 30 5.230 1.303 4.275 208 3HD1 LEU 30 3HD1 LEU 30 6.815 0.717 3.768 209 1HD2 LEU 30 1HD2 LEU 30 7.382 4.125 4.401 210 2HD2 LEU 30 2HD2 LEU 30 8.453 3.137 3.407 211 3HD2 LEU 30 3HD2 LEU 30 7.671 2.438 4.824 212 H GLY 31 H GLY 31 6.051 2.036 -1.202 213 1HA GLY 31 2HA GLY 31 7.610 3.936 -2.656 214 2HA GLY 31 1HA GLY 31 6.935 2.446 -3.307 215 H ALA 32 H ALA 32 4.240 3.149 -2.522 216 HA ALA 32 HA ALA 32 3.522 4.680 -4.849 217 1HB ALA 32 1HB ALA 32 2.340 2.622 -3.998 218 2HB ALA 32 2HB ALA 32 1.309 3.994 -4.405 219 3HB ALA 32 3HB ALA 32 1.683 3.639 -2.717 220 H SER 33 H SER 33 3.230 5.084 -1.331 221 HA SER 33 HA SER 33 1.808 7.486 -1.350 222 1HB SER 33 2HB SER 33 2.555 5.820 0.604 223 2HB SER 33 1HB SER 33 3.813 7.039 0.801 224 HG SER 33 HG SER 33 2.346 8.089 1.868 225 H CYS 34 H CYS 34 5.316 6.911 -1.095 226 HA CYS 34 HA CYS 34 5.895 9.713 -1.137 227 1HB CYS 34 2HB CYS 34 7.536 7.221 -1.205 228 2HB CYS 34 1HB CYS 34 8.284 8.762 -1.614 229 H ARG 35 H ARG 35 5.540 7.301 -3.653 230 HA ARG 35 HA ARG 35 6.816 9.066 -5.601 231 1HB ARG 35 2HB ARG 35 5.669 6.290 -5.880 232 2HB ARG 35 1HB ARG 35 6.360 7.205 -7.210 233 1HG ARG 35 2HG ARG 35 7.734 6.045 -4.820 234 2HG ARG 35 1HG ARG 35 8.094 5.823 -6.534 235 1HD ARG 35 2HD ARG 35 8.667 8.181 -4.776 236 2HD ARG 35 1HD ARG 35 9.780 7.253 -5.780 237 HE ARG 35 HE ARG 35 7.987 8.374 -7.529 238 1HH1 ARG 35 1HH1 ARG 35 10.233 9.542 -5.139 239 2HH1 ARG 35 2HH1 ARG 35 10.500 11.054 -5.940 240 1HH2 ARG 35 1HH2 ARG 35 8.331 10.363 -8.595 241 2HH2 ARG 35 2HH2 ARG 35 9.419 11.521 -7.905 242 H SER 36 H SER 36 3.710 8.496 -4.382 243 HA SER 36 HA SER 36 2.280 9.060 -6.810 244 1HB SER 36 2HB SER 36 1.230 7.670 -5.125 245 2HB SER 36 1HB SER 36 1.367 8.953 -3.926 246 HG SER 36 HG SER 36 -0.589 9.376 -4.619 247 H ASP 37 H ASP 37 1.457 10.795 -3.903 248 HA ASP 37 HA ASP 37 2.641 13.260 -4.418 249 1HB ASP 37 2HB ASP 37 0.660 12.710 -6.309 250 2HB ASP 37 1HB ASP 37 -0.120 13.788 -5.156 251 H THR 38 H THR 38 -0.146 11.495 -3.261 252 HA THR 38 HA THR 38 -0.246 13.270 -0.913 253 HB THR 38 HB THR 38 -2.658 11.688 -1.483 254 HG1 THR 38 1HG THR 38 -3.232 13.413 -3.085 255 1HG2 THR 38 1HG2 THR 38 -2.829 14.604 -1.326 256 2HG2 THR 38 2HG2 THR 38 -2.122 13.823 0.088 257 3HG2 THR 38 3HG2 THR 38 -3.731 13.359 -0.464 258 HA PRO 39 HA PRO 39 1.092 9.683 1.340 259 1HB PRO 39 2HB PRO 39 -0.267 11.085 3.580 260 2HB PRO 39 1HB PRO 39 1.390 10.481 3.469 261 1HG PRO 39 2HG PRO 39 0.864 13.093 3.306 262 2HG PRO 39 1HG PRO 39 2.133 12.347 2.317 263 1HD PRO 39 2HD PRO 39 -0.610 13.228 1.535 264 2HD PRO 39 1HD PRO 39 0.904 13.298 0.612 265 H ILE 40 H ILE 40 -0.371 8.159 0.411 266 HA ILE 40 HA ILE 40 -3.101 8.004 1.120 267 HB ILE 40 HB ILE 40 -3.166 5.954 -0.008 268 1HG1 ILE 40 2HG1 ILE 40 -1.497 4.695 1.161 269 2HG1 ILE 40 1HG1 ILE 40 -1.078 4.663 -0.548 270 1HG2 ILE 40 1HG2 ILE 40 -2.688 6.852 -1.977 271 2HG2 ILE 40 2HG2 ILE 40 -0.956 6.707 -1.670 272 3HG2 ILE 40 3HG2 ILE 40 -1.831 8.139 -1.128 273 1HD1 ILE 40 1HD1 ILE 40 0.151 6.510 1.480 274 2HD1 ILE 40 2HD1 ILE 40 0.623 6.325 -0.209 275 3HD1 ILE 40 3HD1 ILE 40 0.862 4.994 0.924 276 H GLU 41 H GLU 41 -4.027 6.032 2.275 277 HA GLU 41 HA GLU 41 -2.374 5.425 4.645 278 1HB GLU 41 2HB GLU 41 -5.365 5.628 4.784 279 2HB GLU 41 1HB GLU 41 -4.187 5.739 6.087 280 1HG GLU 41 2HG GLU 41 -3.438 7.903 5.212 281 2HG GLU 41 1HG GLU 41 -4.649 7.793 3.935 282 H LEU 42 H LEU 42 -3.706 3.610 5.963 283 HA LEU 42 HA LEU 42 -4.272 1.439 4.055 284 1HB LEU 42 2HB LEU 42 -2.230 1.572 6.016 285 2HB LEU 42 1HB LEU 42 -3.413 0.411 6.589 286 HG LEU 42 HG LEU 42 -1.412 -0.389 5.123 287 1HD1 LEU 42 1HD1 LEU 42 -2.554 -2.297 4.937 288 2HD1 LEU 42 2HD1 LEU 42 -3.849 -1.544 4.006 289 3HD1 LEU 42 3HD1 LEU 42 -3.848 -1.429 5.765 290 1HD2 LEU 42 1HD2 LEU 42 -2.146 1.389 3.357 291 2HD2 LEU 42 2HD2 LEU 42 -3.295 0.141 2.872 292 3HD2 LEU 42 3HD2 LEU 42 -1.563 -0.192 2.837 293 H VAL 43 H VAL 43 -6.110 0.293 4.368 294 HA VAL 43 HA VAL 43 -7.667 0.927 6.786 295 HB VAL 43 HB VAL 43 -9.099 0.071 4.335 296 1HG1 VAL 43 1HG1 VAL 43 -9.666 2.131 6.464 297 2HG1 VAL 43 2HG1 VAL 43 -10.293 0.484 6.422 298 3HG1 VAL 43 3HG1 VAL 43 -10.772 1.641 5.182 299 1HG2 VAL 43 1HG2 VAL 43 -7.821 1.624 3.200 300 2HG2 VAL 43 2HG2 VAL 43 -7.641 2.665 4.612 301 3HG2 VAL 43 3HG2 VAL 43 -9.178 2.606 3.751 302 H HIS 44 H HIS 44 -7.134 -1.549 4.291 303 HA HIS 44 HA HIS 44 -7.487 -3.604 6.327 304 1HB HIS 44 2HB HIS 44 -8.890 -4.530 4.019 305 2HB HIS 44 1HB HIS 44 -9.500 -4.298 5.654 306 HD1 HIS 44 1HD HIS 44 -10.697 -2.024 6.156 307 HD2 HIS 44 2HD HIS 44 -9.637 -2.594 2.178 308 HE1 HIS 44 1HE HIS 44 -11.949 -0.264 4.867 309 HE2 HIS 44 2HE HIS 44 -11.301 -0.634 2.461 310 H LYS 45 H LYS 45 -5.989 -5.123 6.113 311 HA LYS 45 HA LYS 45 -4.174 -5.079 3.902 312 1HB LYS 45 2HB LYS 45 -4.400 -7.048 6.186 313 2HB LYS 45 1HB LYS 45 -3.045 -6.925 5.072 314 1HG LYS 45 2HG LYS 45 -2.910 -4.474 5.903 315 2HG LYS 45 1HG LYS 45 -3.867 -5.069 7.260 316 1HD LYS 45 2HD LYS 45 -2.139 -6.845 7.596 317 2HD LYS 45 1HD LYS 45 -1.160 -6.047 6.363 318 1HE LYS 45 2HE LYS 45 -1.052 -4.034 7.699 319 2HE LYS 45 1HE LYS 45 -2.136 -4.739 8.899 320 1HZ LYS 45 1HZ LYS 45 0.628 -5.598 8.252 321 2HZ LYS 45 2HZ LYS 45 -0.418 -6.490 9.238 322 3HZ LYS 45 3HZ LYS 45 0.069 -4.939 9.707 323 H GLY 46 H GLY 46 -6.066 -5.498 2.360 324 1HA GLY 46 2HA GLY 46 -5.810 -8.116 1.330 325 2HA GLY 46 1HA GLY 46 -7.348 -7.960 2.166 326 H ARG 47 H ARG 47 -8.182 -8.419 -0.027 327 HA ARG 47 HA ARG 47 -7.933 -6.309 -1.986 328 1HB ARG 47 2HB ARG 47 -9.905 -8.576 -2.110 329 2HB ARG 47 1HB ARG 47 -9.156 -7.699 -3.438 330 1HG ARG 47 2HG ARG 47 -6.960 -8.722 -2.313 331 2HG ARG 47 1HG ARG 47 -8.130 -9.953 -1.831 332 1HD ARG 47 2HD ARG 47 -7.998 -10.844 -3.862 333 2HD ARG 47 1HD ARG 47 -8.633 -9.348 -4.542 334 HE ARG 47 HE ARG 47 -5.771 -9.456 -4.008 335 1HH1 ARG 47 1HH1 ARG 47 -8.356 -9.674 -6.342 336 2HH1 ARG 47 2HH1 ARG 47 -7.325 -9.374 -7.699 337 1HH2 ARG 47 1HH2 ARG 47 -4.411 -9.066 -5.794 338 2HH2 ARG 47 2HH2 ARG 47 -5.085 -9.033 -7.390 339 H CYS 48 H CYS 48 -8.823 -5.065 0.153 340 HA CYS 48 HA CYS 48 -10.517 -3.876 1.127 341 1HB CYS 48 2HB CYS 48 -10.787 -3.691 -1.803 342 2HB CYS 48 1HB CYS 48 -12.180 -3.138 -0.878 Start of MODEL 18 1 1H LYS 1 1HT LYS 1 2.197 11.204 8.157 2 2H LYS 1 2HT LYS 1 2.731 12.795 8.519 3 3H LYS 1 3HT LYS 1 3.748 11.452 8.844 4 HA LYS 1 HA LYS 1 2.804 11.900 6.131 5 1HB LYS 1 2HB LYS 1 4.137 13.870 7.646 6 2HB LYS 1 1HB LYS 1 5.359 13.150 6.606 7 1HG LYS 1 2HG LYS 1 4.015 13.629 4.647 8 2HG LYS 1 1HG LYS 1 2.733 14.286 5.667 9 1HD LYS 1 2HD LYS 1 4.022 16.104 4.751 10 2HD LYS 1 1HD LYS 1 4.325 16.000 6.486 11 1HE LYS 1 2HE LYS 1 6.481 15.299 6.208 12 2HE LYS 1 1HE LYS 1 6.140 14.507 4.670 13 1HZ LYS 1 1HZ LYS 1 6.969 17.222 5.202 14 2HZ LYS 1 2HZ LYS 1 5.717 17.090 4.072 15 3HZ LYS 1 3HZ LYS 1 7.178 16.277 3.814 16 HA PRO 2 HA PRO 2 5.474 8.156 6.802 17 1HB PRO 2 2HB PRO 2 4.305 6.854 4.662 18 2HB PRO 2 1HB PRO 2 3.772 6.713 6.339 19 1HG PRO 2 2HG PRO 2 2.680 8.415 4.137 20 2HG PRO 2 1HG PRO 2 1.813 7.508 5.391 21 1HD PRO 2 2HD PRO 2 2.149 10.164 5.560 22 2HD PRO 2 1HD PRO 2 2.198 9.129 7.004 23 H ASP 3 H ASP 3 6.490 6.834 4.787 24 HA ASP 3 HA ASP 3 7.096 8.305 2.451 25 1HB ASP 3 2HB ASP 3 8.462 9.293 4.615 26 2HB ASP 3 1HB ASP 3 9.614 8.134 3.956 27 H CYS 4 H CYS 4 8.566 7.232 1.061 28 HA CYS 4 HA CYS 4 8.326 4.657 0.575 29 1HB CYS 4 2HB CYS 4 11.133 5.016 0.246 30 2HB CYS 4 1HB CYS 4 9.877 5.079 -0.980 31 HA PRO 5 HA PRO 5 10.187 2.373 3.876 32 1HB PRO 5 2HB PRO 5 9.834 -0.079 2.905 33 2HB PRO 5 1HB PRO 5 8.445 0.949 3.279 34 1HG PRO 5 2HG PRO 5 9.617 0.241 0.639 35 2HG PRO 5 1HG PRO 5 7.931 0.569 1.071 36 1HD PRO 5 2HD PRO 5 9.788 2.370 -0.101 37 2HD PRO 5 1HD PRO 5 8.163 2.751 0.497 38 H LEU 6 H LEU 6 11.781 0.464 4.141 39 HA LEU 6 HA LEU 6 14.111 1.016 2.440 40 1HB LEU 6 2HB LEU 6 15.009 -0.509 4.554 41 2HB LEU 6 1HB LEU 6 15.122 1.236 4.417 42 HG LEU 6 HG LEU 6 12.840 1.326 5.551 43 1HD1 LEU 6 1HD1 LEU 6 12.825 -0.881 7.109 44 2HD1 LEU 6 2HD1 LEU 6 13.380 -1.563 5.581 45 3HD1 LEU 6 3HD1 LEU 6 11.850 -0.690 5.653 46 1HD2 LEU 6 1HD2 LEU 6 14.862 0.125 7.383 47 2HD2 LEU 6 2HD2 LEU 6 13.837 1.542 7.607 48 3HD2 LEU 6 3HD2 LEU 6 15.244 1.630 6.547 49 H ILE 7 H ILE 7 12.322 -0.551 1.204 50 HA ILE 7 HA ILE 7 12.172 -2.493 0.027 51 HB ILE 7 HB ILE 7 14.836 -3.000 1.338 52 1HG1 ILE 7 2HG1 ILE 7 14.337 -2.753 -1.604 53 2HG1 ILE 7 1HG1 ILE 7 14.359 -1.298 -0.612 54 1HG2 ILE 7 1HG2 ILE 7 14.834 -4.828 -0.601 55 2HG2 ILE 7 2HG2 ILE 7 13.113 -4.838 -0.215 56 3HG2 ILE 7 3HG2 ILE 7 14.301 -5.184 1.042 57 1HD1 ILE 7 1HD1 ILE 7 16.605 -1.640 0.007 58 2HD1 ILE 7 2HD1 ILE 7 16.523 -1.927 -1.731 59 3HD1 ILE 7 3HD1 ILE 7 16.601 -3.290 -0.614 60 H CYS 8 H CYS 8 10.360 -3.361 0.928 61 HA CYS 8 HA CYS 8 10.546 -4.805 3.441 62 1HB CYS 8 2HB CYS 8 8.497 -3.403 2.103 63 2HB CYS 8 1HB CYS 8 7.981 -5.077 2.230 64 H THR 9 H THR 9 8.642 -5.746 0.634 65 HA THR 9 HA THR 9 10.214 -7.996 -0.043 66 HB THR 9 HB THR 9 9.441 -8.847 2.100 67 HG1 THR 9 1HG THR 9 8.915 -10.757 1.320 68 1HG2 THR 9 1HG2 THR 9 6.618 -8.993 1.236 69 2HG2 THR 9 2HG2 THR 9 7.203 -7.456 1.871 70 3HG2 THR 9 3HG2 THR 9 7.311 -8.915 2.855 71 H MET 10 H MET 10 9.590 -8.852 -1.956 72 HA MET 10 HA MET 10 7.255 -7.636 -3.231 73 1HB MET 10 2HB MET 10 9.690 -9.055 -4.310 74 2HB MET 10 1HB MET 10 8.297 -8.692 -5.319 75 1HG MET 10 2HG MET 10 8.977 -6.609 -5.620 76 2HG MET 10 1HG MET 10 9.121 -6.347 -3.883 77 1HE MET 10 1HE MET 10 10.902 -4.909 -6.012 78 2HE MET 10 2HE MET 10 12.545 -5.077 -5.396 79 3HE MET 10 3HE MET 10 11.231 -4.655 -4.299 80 H GLN 11 H GLN 11 7.092 -9.759 -1.243 81 HA GLN 11 HA GLN 11 6.438 -12.180 -2.660 82 1HB GLN 11 2HB GLN 11 6.373 -11.305 0.199 83 2HB GLN 11 1HB GLN 11 5.470 -12.735 -0.277 84 1HG GLN 11 2HG GLN 11 8.022 -12.783 0.541 85 2HG GLN 11 1HG GLN 11 7.319 -13.979 -0.545 86 1HE2 GLN 11 1HE2 GLN 11 8.209 -14.251 -2.482 87 2HE2 GLN 11 2HE2 GLN 11 9.412 -13.231 -3.184 88 H TYR 12 H TYR 12 4.161 -11.354 -0.196 89 HA TYR 12 HA TYR 12 2.238 -10.145 -1.887 90 1HB TYR 12 2HB TYR 12 2.450 -12.946 -2.119 91 2HB TYR 12 1HB TYR 12 0.977 -12.622 -1.212 92 HD1 TYR 12 1HD TYR 12 -0.852 -11.347 -2.224 93 HD2 TYR 12 2HD TYR 12 2.652 -12.301 -4.440 94 HE1 TYR 12 1HE TYR 12 -2.022 -10.774 -4.309 95 HE2 TYR 12 2HE TYR 12 1.490 -11.732 -6.532 96 HH TYR 12 HH TYR 12 -1.632 -11.590 -6.919 97 H ASP 13 H ASP 13 1.685 -8.754 -0.381 98 HA ASP 13 HA ASP 13 0.197 -9.749 1.927 99 1HB ASP 13 2HB ASP 13 2.720 -8.840 2.329 100 2HB ASP 13 1HB ASP 13 1.838 -7.317 2.391 101 HA PRO 14 HA PRO 14 -1.506 -6.457 -1.104 102 1HB PRO 14 2HB PRO 14 -3.919 -7.903 -1.203 103 2HB PRO 14 1HB PRO 14 -2.680 -7.831 -2.459 104 1HG PRO 14 2HG PRO 14 -3.120 -9.880 -0.340 105 2HG PRO 14 1HG PRO 14 -2.564 -10.091 -2.012 106 1HD PRO 14 2HD PRO 14 -0.842 -10.242 0.011 107 2HD PRO 14 1HD PRO 14 -0.385 -9.416 -1.496 108 H VAL 15 H VAL 15 -2.034 -4.759 0.083 109 HA VAL 15 HA VAL 15 -4.185 -5.043 2.056 110 HB VAL 15 HB VAL 15 -3.042 -3.211 3.313 111 1HG1 VAL 15 1HG1 VAL 15 -1.989 -4.725 4.618 112 2HG1 VAL 15 2HG1 VAL 15 -1.051 -5.377 3.275 113 3HG1 VAL 15 3HG1 VAL 15 -2.728 -5.876 3.504 114 1HG2 VAL 15 1HG2 VAL 15 -0.884 -3.768 1.308 115 2HG2 VAL 15 2HG2 VAL 15 -0.553 -3.021 2.871 116 3HG2 VAL 15 3HG2 VAL 15 -1.623 -2.221 1.719 117 H CYS 16 H CYS 16 -5.771 -3.654 1.936 118 HA CYS 16 HA CYS 16 -5.920 -1.887 -0.315 119 1HB CYS 16 2HB CYS 16 -7.725 -3.246 1.367 120 2HB CYS 16 1HB CYS 16 -8.044 -1.537 1.543 121 H GLY 17 H GLY 17 -5.270 0.159 -0.325 122 1HA GLY 17 2HA GLY 17 -4.799 1.460 2.261 123 2HA GLY 17 1HA GLY 17 -4.024 1.897 0.750 124 H SER 18 H SER 18 -5.803 3.200 2.878 125 HA SER 18 HA SER 18 -8.214 3.992 1.840 126 1HB SER 18 2HB SER 18 -7.905 4.702 4.023 127 2HB SER 18 1HB SER 18 -6.263 5.257 3.716 128 HG SER 18 HG SER 18 -8.690 6.505 2.958 129 H ASP 19 H ASP 19 -8.288 4.363 -0.207 130 HA ASP 19 HA ASP 19 -7.934 6.861 -1.299 131 1HB ASP 19 2HB ASP 19 -5.494 6.403 -1.094 132 2HB ASP 19 1HB ASP 19 -5.695 4.990 -2.126 133 H GLY 20 H GLY 20 -8.026 3.419 -1.669 134 1HA GLY 20 2HA GLY 20 -9.963 2.508 -2.839 135 2HA GLY 20 1HA GLY 20 -9.696 3.736 -4.072 136 H ILE 21 H ILE 21 -7.082 1.945 -2.527 137 HA ILE 21 HA ILE 21 -6.818 0.353 -4.991 138 HB ILE 21 HB ILE 21 -4.673 2.086 -3.794 139 1HG1 ILE 21 2HG1 ILE 21 -6.468 2.900 -5.522 140 2HG1 ILE 21 1HG1 ILE 21 -4.777 3.342 -5.737 141 1HG2 ILE 21 1HG2 ILE 21 -3.152 1.130 -5.459 142 2HG2 ILE 21 2HG2 ILE 21 -4.410 -0.003 -5.953 143 3HG2 ILE 21 3HG2 ILE 21 -3.729 -0.095 -4.329 144 1HD1 ILE 21 1HD1 ILE 21 -5.664 0.842 -7.025 145 2HD1 ILE 21 2HD1 ILE 21 -4.548 2.085 -7.592 146 3HD1 ILE 21 3HD1 ILE 21 -6.288 2.351 -7.690 147 H THR 22 H THR 22 -5.746 -1.575 -4.839 148 HA THR 22 HA THR 22 -5.216 -2.538 -2.108 149 HB THR 22 HB THR 22 -5.857 -4.135 -4.598 150 HG1 THR 22 1HG THR 22 -7.834 -3.707 -4.109 151 1HG2 THR 22 1HG2 THR 22 -4.879 -4.926 -2.003 152 2HG2 THR 22 2HG2 THR 22 -5.094 -5.878 -3.472 153 3HG2 THR 22 3HG2 THR 22 -6.447 -5.650 -2.364 154 H TYR 23 H TYR 23 -3.103 -2.065 -1.833 155 HA TYR 23 HA TYR 23 -1.167 -2.463 -3.915 156 1HB TYR 23 2HB TYR 23 -0.687 -1.766 -1.019 157 2HB TYR 23 1HB TYR 23 0.376 -1.470 -2.387 158 HD1 TYR 23 1HD TYR 23 -0.209 0.256 -4.074 159 HD2 TYR 23 2HD TYR 23 -2.584 -0.346 -0.596 160 HE1 TYR 23 1HE TYR 23 -1.349 2.400 -4.480 161 HE2 TYR 23 2HE TYR 23 -3.725 1.795 -0.998 162 HH TYR 23 HH TYR 23 -2.715 4.141 -2.624 163 H GLY 24 H GLY 24 0.369 -3.964 -4.084 164 1HA GLY 24 2HA GLY 24 -0.034 -6.558 -3.278 165 2HA GLY 24 1HA GLY 24 1.541 -5.913 -3.719 166 H ASN 25 H ASN 25 1.520 -3.975 -1.567 167 HA ASN 25 HA ASN 25 1.345 -5.403 0.893 168 1HB ASN 25 2HB ASN 25 4.113 -4.594 -0.020 169 2HB ASN 25 1HB ASN 25 3.695 -5.371 1.501 170 1HD2 ASN 25 1HD2 ASN 25 5.109 -5.909 -1.317 171 2HD2 ASN 25 2HD2 ASN 25 4.768 -7.588 -1.535 172 H ALA 26 H ALA 26 1.428 -4.049 2.683 173 HA ALA 26 HA ALA 26 0.727 -1.377 2.331 174 1HB ALA 26 1HB ALA 26 1.994 -1.609 4.857 175 2HB ALA 26 2HB ALA 26 1.171 -3.134 4.533 176 3HB ALA 26 3HB ALA 26 0.267 -1.620 4.497 177 H CYS 27 H CYS 27 3.797 -2.954 2.559 178 HA CYS 27 HA CYS 27 5.375 -0.614 2.959 179 1HB CYS 27 2HB CYS 27 6.026 -3.399 1.999 180 2HB CYS 27 1HB CYS 27 7.233 -2.139 2.193 181 H MET 28 H MET 28 4.275 -2.497 0.201 182 HA MET 28 HA MET 28 5.807 -1.199 -1.769 183 1HB MET 28 2HB MET 28 3.083 -2.504 -1.965 184 2HB MET 28 1HB MET 28 4.081 -2.049 -3.341 185 1HG MET 28 2HG MET 28 5.641 -3.642 -1.566 186 2HG MET 28 1HG MET 28 4.106 -4.457 -1.871 187 1HE MET 28 1HE MET 28 4.096 -6.123 -3.160 188 2HE MET 28 2HE MET 28 5.013 -6.481 -4.623 189 3HE MET 28 3HE MET 28 3.560 -5.487 -4.716 190 H LEU 29 H LEU 29 3.197 -0.228 0.172 191 HA LEU 29 HA LEU 29 2.155 1.789 -1.548 192 1HB LEU 29 2HB LEU 29 1.554 0.690 1.039 193 2HB LEU 29 1HB LEU 29 1.574 2.444 1.124 194 HG LEU 29 HG LEU 29 -0.189 0.669 -0.503 195 1HD1 LEU 29 1HD1 LEU 29 -0.816 1.406 1.793 196 2HD1 LEU 29 2HD1 LEU 29 -1.949 1.887 0.531 197 3HD1 LEU 29 3HD1 LEU 29 -0.816 3.064 1.195 198 1HD2 LEU 29 1HD2 LEU 29 0.743 3.410 -1.128 199 2HD2 LEU 29 2HD2 LEU 29 -0.962 3.050 -1.378 200 3HD2 LEU 29 3HD2 LEU 29 0.271 2.105 -2.210 201 H LEU 30 H LEU 30 4.226 1.816 1.352 202 HA LEU 30 HA LEU 30 4.692 4.531 1.496 203 1HB LEU 30 2HB LEU 30 6.919 2.525 1.824 204 2HB LEU 30 1HB LEU 30 6.738 4.069 2.629 205 HG LEU 30 HG LEU 30 5.501 1.449 3.253 206 1HD1 LEU 30 1HD1 LEU 30 5.982 2.082 5.497 207 2HD1 LEU 30 2HD1 LEU 30 6.280 3.754 5.024 208 3HD1 LEU 30 3HD1 LEU 30 7.394 2.484 4.519 209 1HD2 LEU 30 1HD2 LEU 30 3.446 2.427 3.030 210 2HD2 LEU 30 2HD2 LEU 30 4.061 4.051 3.339 211 3HD2 LEU 30 3HD2 LEU 30 3.840 2.922 4.677 212 H GLY 31 H GLY 31 5.891 2.166 -0.764 213 1HA GLY 31 2HA GLY 31 7.798 3.931 -2.015 214 2HA GLY 31 1HA GLY 31 7.241 2.380 -2.639 215 H ALA 32 H ALA 32 4.444 3.077 -2.417 216 HA ALA 32 HA ALA 32 4.063 4.287 -4.962 217 1HB ALA 32 1HB ALA 32 1.703 4.187 -3.260 218 2HB ALA 32 2HB ALA 32 2.572 2.654 -3.324 219 3HB ALA 32 3HB ALA 32 2.009 3.412 -4.814 220 H SER 33 H SER 33 3.144 5.298 -1.663 221 HA SER 33 HA SER 33 2.262 7.871 -2.367 222 1HB SER 33 2HB SER 33 3.437 7.947 0.241 223 2HB SER 33 1HB SER 33 1.728 7.884 -0.187 224 HG SER 33 HG SER 33 3.382 5.903 0.730 225 H CYS 34 H CYS 34 5.394 6.511 -1.915 226 HA CYS 34 HA CYS 34 6.779 9.038 -1.736 227 1HB CYS 34 2HB CYS 34 7.733 7.147 -0.582 228 2HB CYS 34 1HB CYS 34 7.732 6.185 -2.053 229 H ARG 35 H ARG 35 5.520 7.053 -4.180 230 HA ARG 35 HA ARG 35 7.361 7.996 -6.229 231 1HB ARG 35 2HB ARG 35 5.351 5.844 -6.000 232 2HB ARG 35 1HB ARG 35 5.487 6.586 -7.588 233 1HG ARG 35 2HG ARG 35 6.903 4.523 -7.112 234 2HG ARG 35 1HG ARG 35 7.704 5.914 -7.845 235 1HD ARG 35 2HD ARG 35 7.838 6.227 -5.034 236 2HD ARG 35 1HD ARG 35 8.322 4.574 -5.409 237 HE ARG 35 HE ARG 35 9.564 6.647 -7.010 238 1HH1 ARG 35 1HH1 ARG 35 9.784 4.548 -4.239 239 2HH1 ARG 35 2HH1 ARG 35 11.506 4.687 -4.109 240 1HH2 ARG 35 1HH2 ARG 35 11.830 6.841 -6.844 241 2HH2 ARG 35 2HH2 ARG 35 12.667 5.993 -5.587 242 H SER 36 H SER 36 4.058 8.468 -5.134 243 HA SER 36 HA SER 36 3.500 10.197 -7.414 244 1HB SER 36 2HB SER 36 1.806 8.546 -6.706 245 2HB SER 36 1HB SER 36 1.694 9.343 -5.141 246 HG SER 36 HG SER 36 0.333 9.921 -7.289 247 H ASP 37 H ASP 37 1.767 11.121 -4.650 248 HA ASP 37 HA ASP 37 3.535 12.909 -3.412 249 1HB ASP 37 2HB ASP 37 3.108 14.979 -4.410 250 2HB ASP 37 1HB ASP 37 3.262 13.900 -5.794 251 H THR 38 H THR 38 1.341 11.065 -2.866 252 HA THR 38 HA THR 38 -0.230 12.828 -1.148 253 HB THR 38 HB THR 38 -1.578 10.648 -2.735 254 HG1 THR 38 1HG THR 38 -0.747 12.291 -4.141 255 1HG2 THR 38 1HG2 THR 38 -3.617 11.796 -2.200 256 2HG2 THR 38 2HG2 THR 38 -2.723 13.078 -1.383 257 3HG2 THR 38 3HG2 THR 38 -2.734 11.446 -0.714 258 HA PRO 39 HA PRO 39 1.172 9.518 1.533 259 1HB PRO 39 2HB PRO 39 0.117 10.583 3.815 260 2HB PRO 39 1HB PRO 39 1.649 11.108 3.109 261 1HG PRO 39 2HG PRO 39 -1.064 12.349 2.881 262 2HG PRO 39 1HG PRO 39 0.506 13.132 3.141 263 1HD PRO 39 2HD PRO 39 -0.678 13.078 0.722 264 2HD PRO 39 1HD PRO 39 1.087 12.991 0.908 265 H ILE 40 H ILE 40 -0.460 8.138 0.363 266 HA ILE 40 HA ILE 40 -3.137 7.970 1.149 267 HB ILE 40 HB ILE 40 -3.233 5.874 0.079 268 1HG1 ILE 40 2HG1 ILE 40 -1.063 5.089 1.377 269 2HG1 ILE 40 1HG1 ILE 40 -1.550 4.313 -0.124 270 1HG2 ILE 40 1HG2 ILE 40 -2.164 6.267 -2.049 271 2HG2 ILE 40 2HG2 ILE 40 -1.050 7.413 -1.305 272 3HG2 ILE 40 3HG2 ILE 40 -2.772 7.785 -1.391 273 1HD1 ILE 40 1HD1 ILE 40 0.876 4.839 0.062 274 2HD1 ILE 40 2HD1 ILE 40 0.448 6.548 0.012 275 3HD1 ILE 40 3HD1 ILE 40 0.081 5.507 -1.363 276 H GLU 41 H GLU 41 -4.062 5.987 2.317 277 HA GLU 41 HA GLU 41 -2.370 5.371 4.649 278 1HB GLU 41 2HB GLU 41 -5.149 6.439 4.547 279 2HB GLU 41 1HB GLU 41 -4.729 5.330 5.848 280 1HG GLU 41 2HG GLU 41 -2.665 6.959 6.084 281 2HG GLU 41 1HG GLU 41 -3.776 8.088 5.310 282 H LEU 42 H LEU 42 -3.739 3.594 6.019 283 HA LEU 42 HA LEU 42 -4.379 1.460 4.090 284 1HB LEU 42 2HB LEU 42 -2.344 1.537 6.062 285 2HB LEU 42 1HB LEU 42 -3.545 0.380 6.603 286 HG LEU 42 HG LEU 42 -1.681 -0.613 5.270 287 1HD1 LEU 42 1HD1 LEU 42 -4.502 -1.017 4.994 288 2HD1 LEU 42 2HD1 LEU 42 -3.196 -2.201 4.975 289 3HD1 LEU 42 3HD1 LEU 42 -3.687 -1.407 3.480 290 1HD2 LEU 42 1HD2 LEU 42 -1.657 -0.287 2.861 291 2HD2 LEU 42 2HD2 LEU 42 -1.387 1.244 3.695 292 3HD2 LEU 42 3HD2 LEU 42 -2.965 0.889 2.991 293 H VAL 43 H VAL 43 -6.194 0.271 4.428 294 HA VAL 43 HA VAL 43 -7.784 0.946 6.813 295 HB VAL 43 HB VAL 43 -9.623 0.047 4.968 296 1HG1 VAL 43 1HG1 VAL 43 -10.527 1.840 5.923 297 2HG1 VAL 43 2HG1 VAL 43 -9.649 2.823 4.750 298 3HG1 VAL 43 3HG1 VAL 43 -8.943 2.496 6.333 299 1HG2 VAL 43 1HG2 VAL 43 -7.490 1.639 3.577 300 2HG2 VAL 43 2HG2 VAL 43 -9.159 1.613 3.008 301 3HG2 VAL 43 3HG2 VAL 43 -8.229 0.116 3.080 302 H HIS 44 H HIS 44 -7.365 -1.566 4.321 303 HA HIS 44 HA HIS 44 -7.753 -3.580 6.428 304 1HB HIS 44 2HB HIS 44 -8.811 -4.485 3.884 305 2HB HIS 44 1HB HIS 44 -9.567 -4.487 5.474 306 HD1 HIS 44 1HD HIS 44 -10.957 -2.346 6.118 307 HD2 HIS 44 2HD HIS 44 -9.613 -2.456 2.187 308 HE1 HIS 44 1HE HIS 44 -12.271 -0.578 4.906 309 HE2 HIS 44 2HE HIS 44 -11.484 -0.703 2.517 310 H LYS 45 H LYS 45 -6.733 -5.598 6.051 311 HA LYS 45 HA LYS 45 -4.428 -5.372 4.270 312 1HB LYS 45 2HB LYS 45 -4.823 -7.664 6.150 313 2HB LYS 45 1HB LYS 45 -3.331 -6.896 5.626 314 1HG LYS 45 2HG LYS 45 -5.167 -5.215 7.209 315 2HG LYS 45 1HG LYS 45 -4.401 -6.559 8.058 316 1HD LYS 45 2HD LYS 45 -2.290 -5.694 7.807 317 2HD LYS 45 1HD LYS 45 -2.712 -4.812 6.338 318 1HE LYS 45 2HE LYS 45 -4.302 -3.571 8.137 319 2HE LYS 45 1HE LYS 45 -2.939 -4.013 9.166 320 1HZ LYS 45 1HZ LYS 45 -3.038 -1.803 7.663 321 2HZ LYS 45 2HZ LYS 45 -2.221 -2.850 6.615 322 3HZ LYS 45 3HZ LYS 45 -1.600 -2.544 8.158 323 H GLY 46 H GLY 46 -6.283 -5.691 2.552 324 1HA GLY 46 2HA GLY 46 -5.824 -8.133 1.281 325 2HA GLY 46 1HA GLY 46 -7.345 -8.276 2.149 326 H ARG 47 H ARG 47 -8.463 -8.512 0.175 327 HA ARG 47 HA ARG 47 -8.391 -6.360 -1.753 328 1HB ARG 47 2HB ARG 47 -10.390 -8.605 -1.719 329 2HB ARG 47 1HB ARG 47 -9.780 -7.700 -3.099 330 1HG ARG 47 2HG ARG 47 -7.545 -8.729 -2.692 331 2HG ARG 47 1HG ARG 47 -8.303 -9.747 -1.465 332 1HD ARG 47 2HD ARG 47 -9.850 -10.613 -3.180 333 2HD ARG 47 1HD ARG 47 -9.023 -9.640 -4.394 334 HE ARG 47 HE ARG 47 -8.049 -12.071 -3.135 335 1HH1 ARG 47 1HH1 ARG 47 -7.355 -9.311 -5.149 336 2HH1 ARG 47 2HH1 ARG 47 -5.968 -10.040 -5.889 337 1HH2 ARG 47 1HH2 ARG 47 -6.229 -13.037 -4.108 338 2HH2 ARG 47 2HH2 ARG 47 -5.329 -12.156 -5.298 339 H CYS 48 H CYS 48 -9.036 -5.090 0.416 340 HA CYS 48 HA CYS 48 -10.621 -3.944 1.609 341 1HB CYS 48 2HB CYS 48 -11.204 -3.689 -1.281 342 2HB CYS 48 1HB CYS 48 -12.434 -3.081 -0.176 Start of MODEL 19 1 1H LYS 1 1HT LYS 1 12.790 5.550 -11.093 2 2H LYS 1 2HT LYS 1 13.432 5.966 -9.556 3 3H LYS 1 3HT LYS 1 12.719 7.173 -10.546 4 HA LYS 1 HA LYS 1 10.605 6.279 -10.294 5 1HB LYS 1 2HB LYS 1 12.192 3.944 -9.371 6 2HB LYS 1 1HB LYS 1 10.639 4.197 -8.588 7 1HG LYS 1 2HG LYS 1 9.832 4.432 -11.100 8 2HG LYS 1 1HG LYS 1 11.255 3.427 -11.379 9 1HD LYS 1 2HD LYS 1 10.422 1.779 -9.793 10 2HD LYS 1 1HD LYS 1 9.020 2.795 -9.456 11 1HE LYS 1 2HE LYS 1 9.396 2.242 -12.295 12 2HE LYS 1 1HE LYS 1 9.141 0.789 -11.329 13 1HZ LYS 1 1HZ LYS 1 7.120 1.777 -10.443 14 2HZ LYS 1 2HZ LYS 1 7.052 1.696 -12.132 15 3HZ LYS 1 3HZ LYS 1 7.367 3.172 -11.368 16 HA PRO 2 HA PRO 2 10.804 8.496 -6.427 17 1HB PRO 2 2HB PRO 2 8.316 9.412 -6.405 18 2HB PRO 2 1HB PRO 2 9.440 9.948 -7.665 19 1HG PRO 2 2HG PRO 2 7.338 7.808 -7.800 20 2HG PRO 2 1HG PRO 2 7.658 9.121 -8.949 21 1HD PRO 2 2HD PRO 2 8.590 6.568 -9.266 22 2HD PRO 2 1HD PRO 2 9.411 7.999 -9.923 23 H ASP 3 H ASP 3 10.547 5.695 -6.252 24 HA ASP 3 HA ASP 3 8.257 5.058 -4.618 25 1HB ASP 3 2HB ASP 3 9.994 3.578 -6.182 26 2HB ASP 3 1HB ASP 3 10.453 3.137 -4.540 27 H CYS 4 H CYS 4 8.104 5.366 -2.512 28 HA CYS 4 HA CYS 4 9.761 6.663 -0.876 29 1HB CYS 4 2HB CYS 4 7.612 4.768 -0.439 30 2HB CYS 4 1HB CYS 4 8.739 4.867 0.896 31 HA PRO 5 HA PRO 5 12.293 2.981 0.559 32 1HB PRO 5 2HB PRO 5 11.387 0.506 0.512 33 2HB PRO 5 1HB PRO 5 10.600 1.708 1.545 34 1HG PRO 5 2HG PRO 5 9.715 0.593 -1.080 35 2HG PRO 5 1HG PRO 5 8.745 1.038 0.334 36 1HD PRO 5 2HD PRO 5 9.214 2.623 -1.966 37 2HD PRO 5 1HD PRO 5 8.459 3.142 -0.448 38 H LEU 6 H LEU 6 13.152 0.558 -0.116 39 HA LEU 6 HA LEU 6 13.843 0.726 -2.977 40 1HB LEU 6 2HB LEU 6 15.514 0.730 -0.675 41 2HB LEU 6 1HB LEU 6 15.750 -0.804 -1.491 42 HG LEU 6 HG LEU 6 15.835 1.615 -3.197 43 1HD1 LEU 6 1HD1 LEU 6 17.548 2.640 -2.225 44 2HD1 LEU 6 2HD1 LEU 6 18.434 1.125 -2.056 45 3HD1 LEU 6 3HD1 LEU 6 17.282 1.614 -0.815 46 1HD2 LEU 6 1HD2 LEU 6 17.428 -0.936 -3.002 47 2HD2 LEU 6 2HD2 LEU 6 17.710 0.331 -4.197 48 3HD2 LEU 6 3HD2 LEU 6 16.181 -0.547 -4.186 49 H ILE 7 H ILE 7 11.625 -0.579 -2.580 50 HA ILE 7 HA ILE 7 10.580 -2.550 -3.033 51 HB ILE 7 HB ILE 7 13.418 -3.397 -3.470 52 1HG1 ILE 7 2HG1 ILE 7 11.580 -4.191 -5.501 53 2HG1 ILE 7 1HG1 ILE 7 11.212 -2.529 -5.048 54 1HG2 ILE 7 1HG2 ILE 7 12.704 -5.689 -3.965 55 2HG2 ILE 7 2HG2 ILE 7 11.081 -5.308 -3.391 56 3HG2 ILE 7 3HG2 ILE 7 12.441 -5.285 -2.269 57 1HD1 ILE 7 1HD1 ILE 7 12.741 -2.299 -6.764 58 2HD1 ILE 7 2HD1 ILE 7 13.723 -3.653 -6.206 59 3HD1 ILE 7 3HD1 ILE 7 13.737 -2.130 -5.318 60 H CYS 8 H CYS 8 10.048 -4.606 -2.000 61 HA CYS 8 HA CYS 8 11.200 -4.943 0.661 62 1HB CYS 8 2HB CYS 8 8.681 -3.805 0.180 63 2HB CYS 8 1HB CYS 8 8.396 -5.418 0.811 64 H THR 9 H THR 9 9.549 -6.885 1.591 65 HA THR 9 HA THR 9 10.563 -9.188 0.297 66 HB THR 9 HB THR 9 10.280 -9.482 2.579 67 HG1 THR 9 1HG THR 9 9.404 -11.311 1.874 68 1HG2 THR 9 1HG2 THR 9 7.956 -9.083 3.640 69 2HG2 THR 9 2HG2 THR 9 7.703 -8.020 2.255 70 3HG2 THR 9 3HG2 THR 9 9.037 -7.716 3.369 71 H MET 10 H MET 10 9.322 -10.957 -0.580 72 HA MET 10 HA MET 10 7.144 -9.983 -2.252 73 1HB MET 10 2HB MET 10 8.784 -12.518 -2.295 74 2HB MET 10 1HB MET 10 7.409 -12.249 -3.358 75 1HG MET 10 2HG MET 10 8.487 -10.624 -4.571 76 2HG MET 10 1HG MET 10 9.598 -10.233 -3.260 77 1HE MET 10 1HE MET 10 11.982 -10.446 -4.965 78 2HE MET 10 2HE MET 10 10.531 -10.215 -5.940 79 3HE MET 10 3HE MET 10 11.691 -11.472 -6.370 80 H GLN 11 H GLN 11 7.001 -10.730 0.708 81 HA GLN 11 HA GLN 11 5.294 -13.012 0.863 82 1HB GLN 11 2HB GLN 11 6.660 -11.404 2.693 83 2HB GLN 11 1HB GLN 11 4.961 -11.111 3.037 84 1HG GLN 11 2HG GLN 11 4.832 -13.735 2.936 85 2HG GLN 11 1HG GLN 11 6.551 -13.605 3.304 86 1HE2 GLN 11 1HE2 GLN 11 3.744 -14.175 4.708 87 2HE2 GLN 11 2HE2 GLN 11 3.994 -13.463 6.262 88 H TYR 12 H TYR 12 4.154 -11.931 -1.089 89 HA TYR 12 HA TYR 12 2.550 -9.974 -1.465 90 1HB TYR 12 2HB TYR 12 2.277 -12.730 -2.041 91 2HB TYR 12 1HB TYR 12 0.695 -12.147 -1.537 92 HD1 TYR 12 1HD TYR 12 3.511 -11.081 -3.766 93 HD2 TYR 12 2HD TYR 12 -0.696 -11.314 -3.167 94 HE1 TYR 12 1HE TYR 12 3.144 -10.125 -6.002 95 HE2 TYR 12 2HE TYR 12 -1.073 -10.360 -5.400 96 HH TYR 12 HH TYR 12 -0.091 -9.842 -7.373 97 H ASP 13 H ASP 13 1.893 -8.657 0.127 98 HA ASP 13 HA ASP 13 -0.221 -9.675 1.903 99 1HB ASP 13 2HB ASP 13 2.258 -8.487 2.647 100 2HB ASP 13 1HB ASP 13 0.988 -7.318 3.000 101 HA PRO 14 HA PRO 14 -1.546 -6.394 -1.236 102 1HB PRO 14 2HB PRO 14 -4.062 -7.666 -1.315 103 2HB PRO 14 1HB PRO 14 -2.792 -7.768 -2.538 104 1HG PRO 14 2HG PRO 14 -3.444 -9.646 -0.318 105 2HG PRO 14 1HG PRO 14 -2.851 -9.995 -1.953 106 1HD PRO 14 2HD PRO 14 -1.219 -10.146 0.151 107 2HD PRO 14 1HD PRO 14 -0.645 -9.470 -1.392 108 H VAL 15 H VAL 15 -1.862 -4.630 -0.024 109 HA VAL 15 HA VAL 15 -4.074 -4.675 1.903 110 HB VAL 15 HB VAL 15 -2.828 -2.918 3.131 111 1HG1 VAL 15 1HG1 VAL 15 -2.433 -5.669 3.151 112 2HG1 VAL 15 2HG1 VAL 15 -2.020 -4.533 4.437 113 3HG1 VAL 15 3HG1 VAL 15 -0.812 -4.981 3.231 114 1HG2 VAL 15 1HG2 VAL 15 -0.615 -3.614 1.214 115 2HG2 VAL 15 2HG2 VAL 15 -0.419 -2.642 2.672 116 3HG2 VAL 15 3HG2 VAL 15 -1.439 -2.062 1.355 117 H CYS 16 H CYS 16 -5.645 -3.374 1.499 118 HA CYS 16 HA CYS 16 -5.512 -1.515 -0.682 119 1HB CYS 16 2HB CYS 16 -7.521 -2.932 0.705 120 2HB CYS 16 1HB CYS 16 -7.864 -1.228 0.885 121 H GLY 17 H GLY 17 -4.760 0.481 -0.486 122 1HA GLY 17 2HA GLY 17 -4.568 1.622 2.194 123 2HA GLY 17 1HA GLY 17 -3.676 2.155 0.781 124 H SER 18 H SER 18 -5.529 3.363 2.858 125 HA SER 18 HA SER 18 -7.860 4.290 1.724 126 1HB SER 18 2HB SER 18 -6.518 6.333 3.320 127 2HB SER 18 1HB SER 18 -8.026 5.476 3.634 128 HG SER 18 HG SER 18 -6.423 5.015 5.205 129 H ASP 19 H ASP 19 -7.676 4.729 -0.320 130 HA ASP 19 HA ASP 19 -7.157 7.307 -1.207 131 1HB ASP 19 2HB ASP 19 -4.791 5.656 -1.084 132 2HB ASP 19 1HB ASP 19 -5.167 6.035 -2.762 133 H GLY 20 H GLY 20 -7.322 3.890 -1.830 134 1HA GLY 20 2HA GLY 20 -9.270 3.173 -3.145 135 2HA GLY 20 1HA GLY 20 -8.835 4.431 -4.295 136 H ILE 21 H ILE 21 -6.437 2.379 -2.694 137 HA ILE 21 HA ILE 21 -6.204 0.851 -5.195 138 HB ILE 21 HB ILE 21 -3.954 2.401 -3.943 139 1HG1 ILE 21 2HG1 ILE 21 -5.576 3.629 -5.427 140 2HG1 ILE 21 1HG1 ILE 21 -3.909 3.646 -5.993 141 1HG2 ILE 21 1HG2 ILE 21 -3.057 0.301 -4.614 142 2HG2 ILE 21 2HG2 ILE 21 -2.619 1.472 -5.858 143 3HG2 ILE 21 3HG2 ILE 21 -3.942 0.341 -6.138 144 1HD1 ILE 21 1HD1 ILE 21 -5.370 3.287 -7.852 145 2HD1 ILE 21 2HD1 ILE 21 -6.152 1.935 -7.033 146 3HD1 ILE 21 3HD1 ILE 21 -4.470 1.803 -7.544 147 H THR 22 H THR 22 -5.359 -1.154 -5.063 148 HA THR 22 HA THR 22 -4.863 -2.222 -2.369 149 HB THR 22 HB THR 22 -5.514 -3.662 -4.952 150 HG1 THR 22 1HG THR 22 -7.349 -2.700 -4.227 151 1HG2 THR 22 1HG2 THR 22 -4.158 -4.817 -2.991 152 2HG2 THR 22 2HG2 THR 22 -5.405 -5.663 -3.908 153 3HG2 THR 22 3HG2 THR 22 -5.781 -4.985 -2.323 154 H TYR 23 H TYR 23 -2.739 -1.843 -2.014 155 HA TYR 23 HA TYR 23 -0.770 -2.154 -4.061 156 1HB TYR 23 2HB TYR 23 -0.356 -1.720 -1.106 157 2HB TYR 23 1HB TYR 23 0.769 -1.356 -2.408 158 HD1 TYR 23 1HD TYR 23 0.416 0.586 -3.864 159 HD2 TYR 23 2HD TYR 23 -2.315 -0.325 -0.730 160 HE1 TYR 23 1HE TYR 23 -0.628 2.802 -4.128 161 HE2 TYR 23 2HE TYR 23 -3.359 1.886 -0.985 162 HH TYR 23 HH TYR 23 -3.192 3.899 -1.958 163 H GLY 24 H GLY 24 1.129 -3.455 -3.855 164 1HA GLY 24 2HA GLY 24 0.505 -6.197 -3.471 165 2HA GLY 24 1HA GLY 24 2.102 -5.540 -3.805 166 H ASN 25 H ASN 25 1.360 -3.806 -1.293 167 HA ASN 25 HA ASN 25 1.164 -5.232 0.977 168 1HB ASN 25 2HB ASN 25 3.660 -5.447 1.626 169 2HB ASN 25 1HB ASN 25 2.946 -6.688 0.601 170 1HD2 ASN 25 1HD2 ASN 25 4.772 -7.323 -0.420 171 2HD2 ASN 25 2HD2 ASN 25 5.683 -6.315 -1.487 172 H ALA 26 H ALA 26 1.832 -4.083 2.881 173 HA ALA 26 HA ALA 26 1.444 -1.373 2.794 174 1HB ALA 26 1HB ALA 26 1.578 -3.037 4.806 175 2HB ALA 26 2HB ALA 26 1.931 -1.325 5.047 176 3HB ALA 26 3HB ALA 26 3.250 -2.486 4.895 177 H CYS 27 H CYS 27 4.293 -3.184 2.112 178 HA CYS 27 HA CYS 27 6.144 -1.009 2.360 179 1HB CYS 27 2HB CYS 27 6.287 -3.771 1.199 180 2HB CYS 27 1HB CYS 27 7.533 -2.595 0.822 181 H MET 28 H MET 28 4.586 -2.694 -0.314 182 HA MET 28 HA MET 28 5.626 -1.096 -2.374 183 1HB MET 28 2HB MET 28 3.228 -2.883 -2.075 184 2HB MET 28 1HB MET 28 3.455 -1.944 -3.545 185 1HG MET 28 2HG MET 28 5.892 -3.297 -2.863 186 2HG MET 28 1HG MET 28 4.555 -4.445 -2.905 187 1HE MET 28 1HE MET 28 5.684 -5.770 -5.007 188 2HE MET 28 2HE MET 28 7.032 -4.658 -4.774 189 3HE MET 28 3HE MET 28 6.358 -4.901 -6.385 190 H LEU 29 H LEU 29 3.219 -0.612 0.004 191 HA LEU 29 HA LEU 29 1.654 1.325 -1.253 192 1HB LEU 29 2HB LEU 29 1.667 -0.020 1.152 193 2HB LEU 29 1HB LEU 29 1.917 1.658 1.605 194 HG LEU 29 HG LEU 29 -0.404 0.388 0.268 195 1HD1 LEU 29 1HD1 LEU 29 -0.251 2.566 2.335 196 2HD1 LEU 29 2HD1 LEU 29 -0.245 0.849 2.737 197 3HD1 LEU 29 3HD1 LEU 29 -1.640 1.560 1.923 198 1HD2 LEU 29 1HD2 LEU 29 -1.169 2.807 -0.171 199 2HD2 LEU 29 2HD2 LEU 29 -0.032 2.078 -1.298 200 3HD2 LEU 29 3HD2 LEU 29 0.545 3.210 -0.083 201 H LEU 30 H LEU 30 4.190 1.783 1.248 202 HA LEU 30 HA LEU 30 4.130 4.558 1.119 203 1HB LEU 30 2HB LEU 30 6.338 4.554 2.109 204 2HB LEU 30 1HB LEU 30 5.354 3.310 2.859 205 HG LEU 30 HG LEU 30 7.003 2.442 0.589 206 1HD1 LEU 30 1HD1 LEU 30 8.632 2.359 2.945 207 2HD1 LEU 30 2HD1 LEU 30 8.186 4.029 2.597 208 3HD1 LEU 30 3HD1 LEU 30 8.998 3.060 1.371 209 1HD2 LEU 30 1HD2 LEU 30 7.338 0.503 2.016 210 2HD2 LEU 30 2HD2 LEU 30 5.625 0.900 1.910 211 3HD2 LEU 30 3HD2 LEU 30 6.542 1.330 3.352 212 H GLY 31 H GLY 31 5.480 2.158 -0.978 213 1HA GLY 31 2HA GLY 31 7.160 3.861 -2.518 214 2HA GLY 31 1HA GLY 31 6.507 2.311 -3.033 215 H ALA 32 H ALA 32 3.789 3.120 -2.447 216 HA ALA 32 HA ALA 32 3.153 4.359 -4.961 217 1HB ALA 32 1HB ALA 32 1.752 2.567 -4.286 218 2HB ALA 32 2HB ALA 32 0.790 4.037 -4.129 219 3HB ALA 32 3HB ALA 32 1.490 3.284 -2.696 220 H SER 33 H SER 33 2.553 5.096 -1.533 221 HA SER 33 HA SER 33 1.349 7.572 -1.839 222 1HB SER 33 2HB SER 33 1.278 6.959 0.367 223 2HB SER 33 1HB SER 33 2.891 6.246 0.328 224 HG SER 33 HG SER 33 2.581 8.290 1.549 225 H CYS 34 H CYS 34 4.747 6.690 -1.925 226 HA CYS 34 HA CYS 34 5.726 9.377 -1.950 227 1HB CYS 34 2HB CYS 34 6.843 6.676 -2.101 228 2HB CYS 34 1HB CYS 34 7.718 7.850 -3.076 229 H ARG 35 H ARG 35 4.851 7.027 -4.414 230 HA ARG 35 HA ARG 35 5.963 8.507 -6.587 231 1HB ARG 35 2HB ARG 35 5.305 6.775 -7.913 232 2HB ARG 35 1HB ARG 35 5.235 5.957 -6.360 233 1HG ARG 35 2HG ARG 35 2.776 6.624 -6.307 234 2HG ARG 35 1HG ARG 35 2.970 7.018 -8.015 235 1HD ARG 35 2HD ARG 35 3.584 4.341 -6.769 236 2HD ARG 35 1HD ARG 35 2.103 4.732 -7.638 237 HE ARG 35 HE ARG 35 4.744 4.303 -8.779 238 1HH1 ARG 35 1HH1 ARG 35 1.444 5.315 -9.273 239 2HH1 ARG 35 2HH1 ARG 35 1.501 5.094 -10.988 240 1HH2 ARG 35 1HH2 ARG 35 4.824 4.012 -11.035 241 2HH2 ARG 35 2HH2 ARG 35 3.421 4.354 -11.991 242 H SER 36 H SER 36 2.914 8.560 -4.906 243 HA SER 36 HA SER 36 1.572 10.058 -6.978 244 1HB SER 36 2HB SER 36 0.264 8.523 -5.641 245 2HB SER 36 1HB SER 36 0.753 9.335 -4.157 246 HG SER 36 HG SER 36 -0.939 10.530 -4.461 247 H ASP 37 H ASP 37 1.229 11.063 -3.655 248 HA ASP 37 HA ASP 37 2.992 13.223 -3.597 249 1HB ASP 37 2HB ASP 37 1.802 14.176 -5.450 250 2HB ASP 37 1HB ASP 37 0.248 13.882 -4.675 251 H THR 38 H THR 38 -0.102 11.886 -2.646 252 HA THR 38 HA THR 38 0.015 13.336 -0.101 253 HB THR 38 HB THR 38 -2.295 11.969 0.077 254 HG1 THR 38 1HG THR 38 -2.295 10.967 -1.856 255 1HG2 THR 38 1HG2 THR 38 -3.402 13.912 -0.292 256 2HG2 THR 38 2HG2 THR 38 -2.434 14.330 -1.706 257 3HG2 THR 38 3HG2 THR 38 -1.768 14.545 -0.086 258 HA PRO 39 HA PRO 39 1.469 9.824 2.141 259 1HB PRO 39 2HB PRO 39 -0.167 10.690 4.421 260 2HB PRO 39 1HB PRO 39 1.590 10.617 4.269 261 1HG PRO 39 2HG PRO 39 0.261 12.957 4.336 262 2HG PRO 39 1HG PRO 39 1.735 12.736 3.376 263 1HD PRO 39 2HD PRO 39 -1.125 12.745 2.485 264 2HD PRO 39 1HD PRO 39 0.300 13.469 1.711 265 H ILE 40 H ILE 40 0.090 8.402 0.763 266 HA ILE 40 HA ILE 40 -2.498 7.661 1.153 267 HB ILE 40 HB ILE 40 -0.189 5.784 0.635 268 1HG1 ILE 40 2HG1 ILE 40 -2.082 7.177 -1.272 269 2HG1 ILE 40 1HG1 ILE 40 -0.403 7.627 -0.997 270 1HG2 ILE 40 1HG2 ILE 40 -1.967 4.403 1.271 271 2HG2 ILE 40 2HG2 ILE 40 -2.045 4.432 -0.491 272 3HG2 ILE 40 3HG2 ILE 40 -3.161 5.415 0.458 273 1HD1 ILE 40 1HD1 ILE 40 -0.202 4.980 -1.643 274 2HD1 ILE 40 2HD1 ILE 40 0.034 6.331 -2.750 275 3HD1 ILE 40 3HD1 ILE 40 -1.532 5.527 -2.662 276 H GLU 41 H GLU 41 -3.574 6.028 2.371 277 HA GLU 41 HA GLU 41 -2.206 5.327 4.890 278 1HB GLU 41 2HB GLU 41 -5.051 6.232 4.467 279 2HB GLU 41 1HB GLU 41 -4.494 5.479 5.955 280 1HG GLU 41 2HG GLU 41 -2.698 7.351 5.921 281 2HG GLU 41 1HG GLU 41 -3.814 8.151 4.816 282 H LEU 42 H LEU 42 -3.818 3.624 6.078 283 HA LEU 42 HA LEU 42 -4.306 1.494 4.102 284 1HB LEU 42 2HB LEU 42 -2.553 1.490 6.317 285 2HB LEU 42 1HB LEU 42 -3.889 0.431 6.733 286 HG LEU 42 HG LEU 42 -1.792 -0.557 5.554 287 1HD1 LEU 42 1HD1 LEU 42 -3.113 -2.327 5.384 288 2HD1 LEU 42 2HD1 LEU 42 -3.967 -1.612 4.017 289 3HD1 LEU 42 3HD1 LEU 42 -4.500 -1.274 5.664 290 1HD2 LEU 42 1HD2 LEU 42 -1.564 -0.326 3.289 291 2HD2 LEU 42 2HD2 LEU 42 -2.138 1.287 3.715 292 3HD2 LEU 42 3HD2 LEU 42 -3.258 0.099 3.049 293 H VAL 43 H VAL 43 -6.085 0.147 4.398 294 HA VAL 43 HA VAL 43 -7.978 0.934 6.501 295 HB VAL 43 HB VAL 43 -9.178 0.205 3.903 296 1HG1 VAL 43 1HG1 VAL 43 -9.766 1.976 6.221 297 2HG1 VAL 43 2HG1 VAL 43 -10.778 0.756 5.446 298 3HG1 VAL 43 3HG1 VAL 43 -10.534 2.323 4.671 299 1HG2 VAL 43 1HG2 VAL 43 -7.820 1.634 2.781 300 2HG2 VAL 43 2HG2 VAL 43 -7.406 2.551 4.229 301 3HG2 VAL 43 3HG2 VAL 43 -8.950 2.825 3.424 302 H HIS 44 H HIS 44 -7.121 -1.456 4.036 303 HA HIS 44 HA HIS 44 -7.967 -3.571 5.872 304 1HB HIS 44 2HB HIS 44 -8.668 -4.215 3.115 305 2HB HIS 44 1HB HIS 44 -9.621 -4.385 4.584 306 HD1 HIS 44 1HD HIS 44 -10.706 -1.986 5.428 307 HD2 HIS 44 2HD HIS 44 -9.617 -2.322 1.432 308 HE1 HIS 44 1HE HIS 44 -11.952 -0.155 4.234 309 HE2 HIS 44 2HE HIS 44 -11.219 -0.332 1.831 310 H LYS 45 H LYS 45 -6.663 -5.319 5.863 311 HA LYS 45 HA LYS 45 -4.295 -5.196 4.182 312 1HB LYS 45 2HB LYS 45 -3.364 -6.870 5.652 313 2HB LYS 45 1HB LYS 45 -4.105 -5.607 6.625 314 1HG LYS 45 2HG LYS 45 -5.428 -7.072 7.628 315 2HG LYS 45 1HG LYS 45 -6.011 -7.685 6.079 316 1HD LYS 45 2HD LYS 45 -4.484 -9.392 6.025 317 2HD LYS 45 1HD LYS 45 -3.300 -8.508 6.991 318 1HE LYS 45 2HE LYS 45 -4.601 -10.538 8.012 319 2HE LYS 45 1HE LYS 45 -4.278 -9.101 8.982 320 1HZ LYS 45 1HZ LYS 45 -6.466 -8.385 8.781 321 2HZ LYS 45 2HZ LYS 45 -6.626 -10.053 9.004 322 3HZ LYS 45 3HZ LYS 45 -6.793 -9.388 7.458 323 H GLY 46 H GLY 46 -5.864 -5.672 2.320 324 1HA GLY 46 2HA GLY 46 -5.349 -8.242 1.337 325 2HA GLY 46 1HA GLY 46 -6.983 -8.233 1.987 326 H ARG 47 H ARG 47 -7.782 -8.623 -0.133 327 HA ARG 47 HA ARG 47 -7.358 -6.597 -2.163 328 1HB ARG 47 2HB ARG 47 -9.501 -8.511 -2.678 329 2HB ARG 47 1HB ARG 47 -8.059 -8.161 -3.620 330 1HG ARG 47 2HG ARG 47 -6.835 -9.541 -1.802 331 2HG ARG 47 1HG ARG 47 -8.448 -10.152 -1.428 332 1HD ARG 47 2HD ARG 47 -8.276 -11.588 -3.112 333 2HD ARG 47 1HD ARG 47 -8.158 -10.234 -4.235 334 HE ARG 47 HE ARG 47 -5.636 -10.453 -3.332 335 1HH1 ARG 47 1HH1 ARG 47 -7.886 -12.791 -4.596 336 2HH1 ARG 47 2HH1 ARG 47 -6.653 -13.809 -5.264 337 1HH2 ARG 47 1HH2 ARG 47 -4.004 -11.786 -4.203 338 2HH2 ARG 47 2HH2 ARG 47 -4.443 -13.238 -5.037 339 H CYS 48 H CYS 48 -8.344 -5.242 -0.149 340 HA CYS 48 HA CYS 48 -10.054 -3.969 0.665 341 1HB CYS 48 2HB CYS 48 -10.106 -3.901 -2.243 342 2HB CYS 48 1HB CYS 48 -11.676 -3.529 -1.545 Start of MODEL 20 1 1H LYS 1 1HT LYS 1 14.575 11.321 2.112 2 2H LYS 1 2HT LYS 1 15.526 10.468 0.966 3 3H LYS 1 3HT LYS 1 16.091 10.667 2.571 4 HA LYS 1 HA LYS 1 14.788 8.539 1.593 5 1HB LYS 1 2HB LYS 1 14.504 8.087 4.131 6 2HB LYS 1 1HB LYS 1 16.124 8.308 3.488 7 1HG LYS 1 2HG LYS 1 14.842 10.777 4.404 8 2HG LYS 1 1HG LYS 1 15.125 9.578 5.667 9 1HD LYS 1 2HD LYS 1 17.481 9.527 4.273 10 2HD LYS 1 1HD LYS 1 17.026 11.229 4.179 11 1HE LYS 1 2HE LYS 1 17.090 11.502 6.483 12 2HE LYS 1 1HE LYS 1 16.913 9.776 6.792 13 1HZ LYS 1 1HZ LYS 1 19.205 9.693 5.567 14 2HZ LYS 1 2HZ LYS 1 19.121 10.060 7.215 15 3HZ LYS 1 3HZ LYS 1 19.312 11.301 6.082 16 HA PRO 2 HA PRO 2 10.684 10.935 1.884 17 1HB PRO 2 2HB PRO 2 10.362 9.232 -0.543 18 2HB PRO 2 1HB PRO 2 9.845 10.898 -0.259 19 1HG PRO 2 2HG PRO 2 11.974 10.394 -1.767 20 2HG PRO 2 1HG PRO 2 11.968 11.763 -0.638 21 1HD PRO 2 2HD PRO 2 13.319 9.110 -0.396 22 2HD PRO 2 1HD PRO 2 13.870 10.712 0.134 23 H ASP 3 H ASP 3 8.532 9.448 1.013 24 HA ASP 3 HA ASP 3 8.310 7.507 3.121 25 1HB ASP 3 2HB ASP 3 6.527 9.179 1.886 26 2HB ASP 3 1HB ASP 3 6.111 7.612 1.199 27 H CYS 4 H CYS 4 10.239 6.598 1.417 28 HA CYS 4 HA CYS 4 8.895 4.358 0.059 29 1HB CYS 4 2HB CYS 4 11.198 6.060 -0.730 30 2HB CYS 4 1HB CYS 4 11.312 4.347 -1.119 31 HA PRO 5 HA PRO 5 11.361 1.937 2.874 32 1HB PRO 5 2HB PRO 5 10.059 -0.355 2.520 33 2HB PRO 5 1HB PRO 5 9.229 1.050 3.198 34 1HG PRO 5 2HG PRO 5 8.968 -0.172 0.521 35 2HG PRO 5 1HG PRO 5 7.814 0.830 1.416 36 1HD PRO 5 2HD PRO 5 9.705 1.630 -0.637 37 2HD PRO 5 1HD PRO 5 8.450 2.605 0.146 38 H LEU 6 H LEU 6 12.654 2.375 0.375 39 HA LEU 6 HA LEU 6 13.918 1.319 -1.277 40 1HB LEU 6 2HB LEU 6 14.933 0.626 1.444 41 2HB LEU 6 1HB LEU 6 15.738 -0.055 0.042 42 HG LEU 6 HG LEU 6 15.290 2.901 0.213 43 1HD1 LEU 6 1HD1 LEU 6 17.711 1.524 1.346 44 2HD1 LEU 6 2HD1 LEU 6 16.356 2.062 2.340 45 3HD1 LEU 6 3HD1 LEU 6 17.294 3.237 1.418 46 1HD2 LEU 6 1HD2 LEU 6 16.442 1.170 -1.648 47 2HD2 LEU 6 2HD2 LEU 6 17.798 1.967 -0.849 48 3HD2 LEU 6 3HD2 LEU 6 16.540 2.930 -1.623 49 H ILE 7 H ILE 7 11.637 -0.066 -1.364 50 HA ILE 7 HA ILE 7 10.774 -2.031 -2.124 51 HB ILE 7 HB ILE 7 13.688 -2.771 -2.178 52 1HG1 ILE 7 2HG1 ILE 7 12.735 -1.270 -3.927 53 2HG1 ILE 7 1HG1 ILE 7 13.368 -2.779 -4.576 54 1HG2 ILE 7 1HG2 ILE 7 12.485 -4.799 -1.550 55 2HG2 ILE 7 2HG2 ILE 7 13.087 -4.916 -3.203 56 3HG2 ILE 7 3HG2 ILE 7 11.381 -4.579 -2.908 57 1HD1 ILE 7 1HD1 ILE 7 11.387 -3.373 -5.391 58 2HD1 ILE 7 2HD1 ILE 7 10.912 -1.697 -5.113 59 3HD1 ILE 7 3HD1 ILE 7 10.544 -2.930 -3.906 60 H CYS 8 H CYS 8 10.298 -4.247 -1.420 61 HA CYS 8 HA CYS 8 11.144 -4.862 1.302 62 1HB CYS 8 2HB CYS 8 8.630 -3.766 0.667 63 2HB CYS 8 1HB CYS 8 8.370 -5.450 1.081 64 H THR 9 H THR 9 9.488 -6.934 1.798 65 HA THR 9 HA THR 9 10.708 -9.054 0.371 66 HB THR 9 HB THR 9 10.172 -9.509 2.610 67 HG1 THR 9 1HG THR 9 9.180 -11.353 2.334 68 1HG2 THR 9 1HG2 THR 9 7.403 -9.412 2.895 69 2HG2 THR 9 2HG2 THR 9 7.846 -7.899 2.103 70 3HG2 THR 9 3HG2 THR 9 8.596 -8.344 3.637 71 H MET 10 H MET 10 9.114 -10.950 -0.294 72 HA MET 10 HA MET 10 7.238 -9.804 -2.255 73 1HB MET 10 2HB MET 10 9.199 -10.971 -3.235 74 2HB MET 10 1HB MET 10 8.715 -12.441 -2.401 75 1HG MET 10 2HG MET 10 7.531 -12.973 -4.187 76 2HG MET 10 1HG MET 10 6.448 -11.638 -3.796 77 1HE MET 10 1HE MET 10 7.641 -13.191 -6.604 78 2HE MET 10 2HE MET 10 7.565 -11.869 -7.770 79 3HE MET 10 3HE MET 10 6.191 -12.191 -6.712 80 H GLN 11 H GLN 11 6.701 -10.498 0.539 81 HA GLN 11 HA GLN 11 5.141 -12.919 0.499 82 1HB GLN 11 2HB GLN 11 6.079 -11.018 2.502 83 2HB GLN 11 1HB GLN 11 4.409 -11.501 2.771 84 1HG GLN 11 2HG GLN 11 6.780 -13.338 2.513 85 2HG GLN 11 1HG GLN 11 5.919 -12.934 3.998 86 1HE2 GLN 11 1HE2 GLN 11 6.293 -15.547 3.091 87 2HE2 GLN 11 2HE2 GLN 11 4.752 -16.214 2.683 88 H TYR 12 H TYR 12 4.061 -11.866 -1.467 89 HA TYR 12 HA TYR 12 2.403 -9.953 -1.898 90 1HB TYR 12 2HB TYR 12 2.256 -12.714 -2.518 91 2HB TYR 12 1HB TYR 12 0.635 -12.185 -2.082 92 HD1 TYR 12 1HD TYR 12 -0.684 -11.593 -3.864 93 HD2 TYR 12 2HD TYR 12 3.492 -10.808 -4.079 94 HE1 TYR 12 1HE TYR 12 -0.986 -10.645 -6.112 95 HE2 TYR 12 2HE TYR 12 3.200 -9.855 -6.328 96 HH TYR 12 HH TYR 12 0.175 -9.062 -7.616 97 H ASP 13 H ASP 13 1.756 -8.744 -0.163 98 HA ASP 13 HA ASP 13 -0.491 -9.849 1.386 99 1HB ASP 13 2HB ASP 13 1.946 -8.867 2.402 100 2HB ASP 13 1HB ASP 13 0.757 -7.603 2.707 101 HA PRO 14 HA PRO 14 -1.632 -6.309 -1.512 102 1HB PRO 14 2HB PRO 14 -4.175 -7.487 -1.779 103 2HB PRO 14 1HB PRO 14 -2.859 -7.551 -2.954 104 1HG PRO 14 2HG PRO 14 -3.659 -9.546 -0.890 105 2HG PRO 14 1HG PRO 14 -3.023 -9.810 -2.525 106 1HD PRO 14 2HD PRO 14 -1.465 -10.157 -0.388 107 2HD PRO 14 1HD PRO 14 -0.820 -9.399 -1.863 108 H VAL 15 H VAL 15 -1.780 -4.736 0.043 109 HA VAL 15 HA VAL 15 -4.068 -4.855 1.875 110 HB VAL 15 HB VAL 15 -2.884 -3.186 3.199 111 1HG1 VAL 15 1HG1 VAL 15 -1.613 -4.711 4.268 112 2HG1 VAL 15 2HG1 VAL 15 -0.720 -5.137 2.808 113 3HG1 VAL 15 3HG1 VAL 15 -2.322 -5.817 3.092 114 1HG2 VAL 15 1HG2 VAL 15 -1.316 -2.926 0.800 115 2HG2 VAL 15 2HG2 VAL 15 -0.284 -3.202 2.204 116 3HG2 VAL 15 3HG2 VAL 15 -1.419 -1.853 2.196 117 H CYS 16 H CYS 16 -5.684 -3.570 1.584 118 HA CYS 16 HA CYS 16 -5.682 -1.673 -0.565 119 1HB CYS 16 2HB CYS 16 -7.600 -3.167 0.866 120 2HB CYS 16 1HB CYS 16 -7.981 -1.477 1.090 121 H GLY 17 H GLY 17 -5.095 0.385 -0.387 122 1HA GLY 17 2HA GLY 17 -4.834 1.484 2.307 123 2HA GLY 17 1HA GLY 17 -4.025 2.095 0.878 124 H SER 18 H SER 18 -5.869 3.182 3.023 125 HA SER 18 HA SER 18 -8.308 3.934 2.033 126 1HB SER 18 2HB SER 18 -6.716 5.974 3.525 127 2HB SER 18 1HB SER 18 -8.393 5.480 3.748 128 HG SER 18 HG SER 18 -6.658 4.783 5.336 129 H ASP 19 H ASP 19 -8.383 4.345 -0.007 130 HA ASP 19 HA ASP 19 -8.131 6.875 -1.048 131 1HB ASP 19 2HB ASP 19 -6.185 6.623 -2.580 132 2HB ASP 19 1HB ASP 19 -5.708 6.644 -0.885 133 H GLY 20 H GLY 20 -8.034 3.435 -1.485 134 1HA GLY 20 2HA GLY 20 -9.911 2.429 -2.661 135 2HA GLY 20 1HA GLY 20 -9.753 3.709 -3.858 136 H ILE 21 H ILE 21 -6.984 2.046 -2.437 137 HA ILE 21 HA ILE 21 -6.699 0.551 -4.960 138 HB ILE 21 HB ILE 21 -4.570 2.291 -3.741 139 1HG1 ILE 21 2HG1 ILE 21 -6.320 3.451 -5.086 140 2HG1 ILE 21 1HG1 ILE 21 -4.708 3.570 -5.786 141 1HG2 ILE 21 1HG2 ILE 21 -3.423 0.400 -4.515 142 2HG2 ILE 21 2HG2 ILE 21 -3.301 1.561 -5.837 143 3HG2 ILE 21 3HG2 ILE 21 -4.466 0.240 -5.929 144 1HD1 ILE 21 1HD1 ILE 21 -7.000 2.809 -7.090 145 2HD1 ILE 21 2HD1 ILE 21 -6.182 1.278 -6.779 146 3HD1 ILE 21 3HD1 ILE 21 -5.349 2.562 -7.656 147 H THR 22 H THR 22 -5.774 -1.409 -4.842 148 HA THR 22 HA THR 22 -5.061 -2.407 -2.176 149 HB THR 22 HB THR 22 -5.811 -3.833 -4.735 150 HG1 THR 22 1HG THR 22 -7.109 -4.097 -2.266 151 1HG2 THR 22 1HG2 THR 22 -4.793 -5.655 -4.013 152 2HG2 THR 22 2HG2 THR 22 -5.877 -5.651 -2.621 153 3HG2 THR 22 3HG2 THR 22 -4.307 -4.853 -2.519 154 H TYR 23 H TYR 23 -2.960 -2.000 -1.831 155 HA TYR 23 HA TYR 23 -1.028 -2.163 -3.954 156 1HB TYR 23 2HB TYR 23 -0.550 -1.666 -1.017 157 2HB TYR 23 1HB TYR 23 0.492 -1.234 -2.367 158 HD1 TYR 23 1HD TYR 23 -2.588 -0.410 -0.574 159 HD2 TYR 23 2HD TYR 23 -0.072 0.637 -3.840 160 HE1 TYR 23 1HE TYR 23 -3.817 1.702 -0.837 161 HE2 TYR 23 2HE TYR 23 -1.286 2.763 -4.095 162 HH TYR 23 HH TYR 23 -3.327 3.792 -3.554 163 H GLY 24 H GLY 24 0.617 -3.542 -4.173 164 1HA GLY 24 2HA GLY 24 0.250 -6.227 -3.575 165 2HA GLY 24 1HA GLY 24 1.786 -5.515 -4.045 166 H ASN 25 H ASN 25 1.378 -3.752 -1.545 167 HA ASN 25 HA ASN 25 1.439 -5.299 0.736 168 1HB ASN 25 2HB ASN 25 3.984 -5.251 -0.771 169 2HB ASN 25 1HB ASN 25 4.111 -4.965 0.963 170 1HD2 ASN 25 1HD2 ASN 25 5.304 -7.137 -0.086 171 2HD2 ASN 25 2HD2 ASN 25 4.461 -8.574 0.371 172 H ALA 26 H ALA 26 1.928 -4.111 2.618 173 HA ALA 26 HA ALA 26 1.351 -1.406 2.543 174 1HB ALA 26 1HB ALA 26 2.825 -3.022 4.618 175 2HB ALA 26 2HB ALA 26 1.122 -2.563 4.609 176 3HB ALA 26 3HB ALA 26 2.365 -1.336 4.853 177 H CYS 27 H CYS 27 4.349 -3.108 2.125 178 HA CYS 27 HA CYS 27 6.057 -0.828 2.399 179 1HB CYS 27 2HB CYS 27 6.435 -3.574 1.225 180 2HB CYS 27 1HB CYS 27 7.683 -2.341 1.152 181 H MET 28 H MET 28 4.489 -2.527 -0.265 182 HA MET 28 HA MET 28 5.751 -1.094 -2.344 183 1HB MET 28 2HB MET 28 3.127 -2.589 -2.192 184 2HB MET 28 1HB MET 28 3.744 -1.883 -3.681 185 1HG MET 28 2HG MET 28 5.871 -3.363 -2.694 186 2HG MET 28 1HG MET 28 4.456 -4.361 -2.373 187 1HE MET 28 1HE MET 28 7.071 -3.393 -4.329 188 2HE MET 28 2HE MET 28 6.569 -3.095 -5.995 189 3HE MET 28 3HE MET 28 6.978 -4.730 -5.476 190 H LEU 29 H LEU 29 3.190 -0.428 -0.153 191 HA LEU 29 HA LEU 29 1.902 1.625 -1.556 192 1HB LEU 29 2HB LEU 29 1.672 0.351 0.936 193 2HB LEU 29 1HB LEU 29 1.861 2.063 1.273 194 HG LEU 29 HG LEU 29 -0.314 0.657 -0.181 195 1HD1 LEU 29 1HD1 LEU 29 -0.104 1.612 2.324 196 2HD1 LEU 29 2HD1 LEU 29 -1.629 1.490 1.446 197 3HD1 LEU 29 3HD1 LEU 29 -0.763 3.026 1.500 198 1HD2 LEU 29 1HD2 LEU 29 -1.072 2.976 -0.896 199 2HD2 LEU 29 2HD2 LEU 29 0.248 2.269 -1.812 200 3HD2 LEU 29 3HD2 LEU 29 0.582 3.493 -0.598 201 H LEU 30 H LEU 30 4.327 1.767 1.043 202 HA LEU 30 HA LEU 30 4.642 4.500 1.148 203 1HB LEU 30 2HB LEU 30 7.054 2.727 1.218 204 2HB LEU 30 1HB LEU 30 6.716 4.153 2.175 205 HG LEU 30 HG LEU 30 5.599 1.387 2.515 206 1HD1 LEU 30 1HD1 LEU 30 7.258 1.226 3.977 207 2HD1 LEU 30 2HD1 LEU 30 6.489 2.500 4.923 208 3HD1 LEU 30 3HD1 LEU 30 7.709 2.911 3.718 209 1HD2 LEU 30 1HD2 LEU 30 4.314 2.400 4.429 210 2HD2 LEU 30 2HD2 LEU 30 3.714 2.798 2.819 211 3HD2 LEU 30 3HD2 LEU 30 4.662 3.979 3.724 212 H GLY 31 H GLY 31 5.962 2.168 -1.131 213 1HA GLY 31 2HA GLY 31 7.643 3.911 -2.576 214 2HA GLY 31 1HA GLY 31 6.895 2.452 -3.221 215 H ALA 32 H ALA 32 4.242 3.314 -2.583 216 HA ALA 32 HA ALA 32 3.630 4.754 -4.966 217 1HB ALA 32 1HB ALA 32 1.469 4.130 -4.577 218 2HB ALA 32 2HB ALA 32 1.606 4.355 -2.832 219 3HB ALA 32 3HB ALA 32 2.299 2.923 -3.596 220 H SER 33 H SER 33 3.043 5.459 -1.513 221 HA SER 33 HA SER 33 2.159 8.076 -1.853 222 1HB SER 33 2HB SER 33 1.879 6.950 0.270 223 2HB SER 33 1HB SER 33 3.625 6.818 0.476 224 HG SER 33 HG SER 33 3.744 8.903 0.976 225 H CYS 34 H CYS 34 5.430 6.895 -1.131 226 HA CYS 34 HA CYS 34 6.679 9.407 -1.114 227 1HB CYS 34 2HB CYS 34 8.269 8.058 -0.325 228 2HB CYS 34 1HB CYS 34 7.492 6.641 -0.998 229 H ARG 35 H ARG 35 5.716 7.391 -3.807 230 HA ARG 35 HA ARG 35 7.177 9.205 -5.616 231 1HB ARG 35 2HB ARG 35 6.223 6.375 -5.959 232 2HB ARG 35 1HB ARG 35 6.704 7.365 -7.330 233 1HG ARG 35 2HG ARG 35 8.915 7.356 -6.742 234 2HG ARG 35 1HG ARG 35 8.570 7.121 -5.027 235 1HD ARG 35 2HD ARG 35 8.893 4.941 -5.257 236 2HD ARG 35 1HD ARG 35 7.581 4.866 -6.433 237 HE ARG 35 HE ARG 35 9.564 5.683 -7.982 238 1HH1 ARG 35 1HH1 ARG 35 9.525 3.211 -5.529 239 2HH1 ARG 35 2HH1 ARG 35 10.752 2.255 -6.290 240 1HH2 ARG 35 1HH2 ARG 35 11.182 4.430 -8.993 241 2HH2 ARG 35 2HH2 ARG 35 11.692 2.946 -8.259 242 H SER 36 H SER 36 4.257 9.179 -4.333 243 HA SER 36 HA SER 36 2.821 9.667 -6.836 244 1HB SER 36 2HB SER 36 1.859 8.026 -5.271 245 2HB SER 36 1HB SER 36 1.732 9.273 -4.040 246 HG SER 36 HG SER 36 0.587 9.831 -6.512 247 H ASP 37 H ASP 37 1.647 11.048 -3.876 248 HA ASP 37 HA ASP 37 2.845 13.577 -3.995 249 1HB ASP 37 2HB ASP 37 1.102 13.228 -6.112 250 2HB ASP 37 1HB ASP 37 0.105 14.050 -4.915 251 H THR 38 H THR 38 0.010 11.660 -3.251 252 HA THR 38 HA THR 38 -0.391 13.255 -0.807 253 HB THR 38 HB THR 38 -2.415 13.410 -1.948 254 HG1 THR 38 1HG THR 38 -2.989 10.995 -0.648 255 1HG2 THR 38 1HG2 THR 38 -1.820 10.673 -2.939 256 2HG2 THR 38 2HG2 THR 38 -2.363 12.103 -3.817 257 3HG2 THR 38 3HG2 THR 38 -3.501 11.192 -2.823 258 HA PRO 39 HA PRO 39 1.044 9.643 1.343 259 1HB PRO 39 2HB PRO 39 0.373 10.405 3.851 260 2HB PRO 39 1HB PRO 39 1.737 11.114 2.977 261 1HG PRO 39 2HG PRO 39 -1.046 12.177 3.324 262 2HG PRO 39 1HG PRO 39 0.501 13.032 3.476 263 1HD PRO 39 2HD PRO 39 -1.018 13.187 1.245 264 2HD PRO 39 1HD PRO 39 0.756 13.239 1.188 265 H ILE 40 H ILE 40 -0.675 8.333 0.304 266 HA ILE 40 HA ILE 40 -3.278 8.098 1.229 267 HB ILE 40 HB ILE 40 -3.394 6.020 0.134 268 1HG1 ILE 40 2HG1 ILE 40 -1.202 5.223 1.382 269 2HG1 ILE 40 1HG1 ILE 40 -1.714 4.470 -0.118 270 1HG2 ILE 40 1HG2 ILE 40 -2.898 7.995 -1.300 271 2HG2 ILE 40 2HG2 ILE 40 -2.440 6.448 -2.012 272 3HG2 ILE 40 3HG2 ILE 40 -1.206 7.495 -1.311 273 1HD1 ILE 40 1HD1 ILE 40 0.075 5.204 -1.239 274 2HD1 ILE 40 2HD1 ILE 40 0.772 5.396 0.369 275 3HD1 ILE 40 3HD1 ILE 40 0.051 6.781 -0.451 276 H GLU 41 H GLU 41 -4.079 5.939 2.317 277 HA GLU 41 HA GLU 41 -2.338 5.353 4.621 278 1HB GLU 41 2HB GLU 41 -5.295 5.956 4.737 279 2HB GLU 41 1HB GLU 41 -4.336 5.369 6.087 280 1HG GLU 41 2HG GLU 41 -2.889 7.418 5.779 281 2HG GLU 41 1HG GLU 41 -4.142 8.016 4.692 282 H LEU 42 H LEU 42 -3.616 3.518 5.974 283 HA LEU 42 HA LEU 42 -4.195 1.390 4.022 284 1HB LEU 42 2HB LEU 42 -2.305 1.481 6.132 285 2HB LEU 42 1HB LEU 42 -3.546 0.330 6.594 286 HG LEU 42 HG LEU 42 -1.645 -0.733 5.430 287 1HD1 LEU 42 1HD1 LEU 42 -3.511 -1.327 3.389 288 2HD1 LEU 42 2HD1 LEU 42 -4.411 -1.032 4.877 289 3HD1 LEU 42 3HD1 LEU 42 -3.139 -2.253 4.842 290 1HD2 LEU 42 1HD2 LEU 42 -2.470 0.288 2.802 291 2HD2 LEU 42 2HD2 LEU 42 -0.864 -0.095 3.421 292 3HD2 LEU 42 3HD2 LEU 42 -1.621 1.445 3.827 293 H VAL 43 H VAL 43 -6.097 0.340 4.159 294 HA VAL 43 HA VAL 43 -7.835 1.033 6.429 295 HB VAL 43 HB VAL 43 -9.580 0.108 4.583 296 1HG1 VAL 43 1HG1 VAL 43 -9.180 2.418 5.897 297 2HG1 VAL 43 2HG1 VAL 43 -10.416 2.201 4.657 298 3HG1 VAL 43 3HG1 VAL 43 -8.872 2.946 4.242 299 1HG2 VAL 43 1HG2 VAL 43 -7.281 1.335 3.084 300 2HG2 VAL 43 2HG2 VAL 43 -8.920 1.273 2.435 301 3HG2 VAL 43 3HG2 VAL 43 -8.060 -0.223 2.805 302 H HIS 44 H HIS 44 -7.168 -1.596 4.125 303 HA HIS 44 HA HIS 44 -7.527 -3.515 6.291 304 1HB HIS 44 2HB HIS 44 -8.802 -4.707 4.072 305 2HB HIS 44 1HB HIS 44 -9.529 -4.227 5.601 306 HD1 HIS 44 1HD HIS 44 -10.935 -2.078 5.619 307 HD2 HIS 44 2HD HIS 44 -9.230 -2.932 1.927 308 HE1 HIS 44 1HE HIS 44 -12.066 -0.540 3.984 309 HE2 HIS 44 2HE HIS 44 -10.988 -1.042 1.763 310 H LYS 45 H LYS 45 -6.050 -5.079 6.216 311 HA LYS 45 HA LYS 45 -4.086 -5.082 4.134 312 1HB LYS 45 2HB LYS 45 -3.332 -7.204 5.500 313 2HB LYS 45 1HB LYS 45 -3.099 -5.587 6.148 314 1HG LYS 45 2HG LYS 45 -4.639 -5.869 7.785 315 2HG LYS 45 1HG LYS 45 -5.648 -6.936 6.806 316 1HD LYS 45 2HD LYS 45 -3.124 -8.194 7.289 317 2HD LYS 45 1HD LYS 45 -3.807 -7.645 8.822 318 1HE LYS 45 2HE LYS 45 -5.050 -9.486 6.791 319 2HE LYS 45 1HE LYS 45 -4.602 -9.853 8.457 320 1HZ LYS 45 1HZ LYS 45 -6.652 -9.305 9.041 321 2HZ LYS 45 2HZ LYS 45 -7.034 -8.818 7.467 322 3HZ LYS 45 3HZ LYS 45 -6.361 -7.711 8.554 323 H GLY 46 H GLY 46 -6.010 -5.550 2.567 324 1HA GLY 46 2HA GLY 46 -5.614 -8.183 1.573 325 2HA GLY 46 1HA GLY 46 -7.199 -8.033 2.321 326 H ARG 47 H ARG 47 -7.794 -8.584 0.027 327 HA ARG 47 HA ARG 47 -7.504 -6.486 -1.924 328 1HB ARG 47 2HB ARG 47 -9.425 -8.782 -2.170 329 2HB ARG 47 1HB ARG 47 -8.541 -7.940 -3.438 330 1HG ARG 47 2HG ARG 47 -6.447 -8.909 -2.200 331 2HG ARG 47 1HG ARG 47 -7.618 -10.074 -1.577 332 1HD ARG 47 2HD ARG 47 -8.319 -10.398 -4.017 333 2HD ARG 47 1HD ARG 47 -6.832 -9.543 -4.431 334 HE ARG 47 HE ARG 47 -6.014 -11.511 -2.738 335 1HH1 ARG 47 1HH1 ARG 47 -7.850 -11.443 -5.694 336 2HH1 ARG 47 2HH1 ARG 47 -7.329 -13.013 -6.206 337 1HH2 ARG 47 1HH2 ARG 47 -5.315 -13.580 -3.407 338 2HH2 ARG 47 2HH2 ARG 47 -5.889 -14.227 -4.907 339 H CYS 48 H CYS 48 -8.593 -5.254 0.156 340 HA CYS 48 HA CYS 48 -10.370 -4.064 0.950 341 1HB CYS 48 2HB CYS 48 -10.426 -3.986 -1.982 342 2HB CYS 48 1HB CYS 48 -11.949 -3.539 -1.220
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