NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
1307 | 1agt | cing | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 289 H/Q atoms Start of MODEL 1 1 1H GLY 1 1H GLY 1 5.876 -2.426 3.538 2 2H GLY 1 2H GLY 1 4.306 -2.628 3.064 3 3H GLY 1 3H GLY 1 4.825 -3.271 4.494 4 1HA GLY 1 2HA GLY 1 6.295 -4.827 3.372 5 2HA GLY 1 1HA GLY 1 4.625 -5.057 2.876 6 H VAL 2 H VAL 2 3.970 -4.195 0.821 7 HA VAL 2 HA VAL 2 6.239 -3.642 -1.193 8 HB VAL 2 HB VAL 2 3.613 -5.144 -1.704 9 1HG1 VAL 2 1HG2 VAL 2 5.864 -4.394 -3.699 10 2HG1 VAL 2 2HG2 VAL 2 4.498 -5.482 -4.049 11 3HG1 VAL 2 3HG2 VAL 2 4.197 -3.771 -3.718 12 1HG2 VAL 2 2HG1 VAL 2 5.356 -6.580 -0.588 13 2HG2 VAL 2 3HG1 VAL 2 5.089 -7.093 -2.260 14 3HG2 VAL 2 1HG1 VAL 2 6.542 -6.150 -1.838 15 HA PRO 3 HA PRO 3 3.649 0.259 -1.022 16 1HB PRO 3 1HB PRO 3 5.995 1.421 -2.572 17 2HB PRO 3 2HB PRO 3 5.176 2.038 -1.129 18 1HG PRO 3 2HG PRO 3 7.642 0.849 -0.965 19 2HG PRO 3 1HG PRO 3 6.437 0.590 0.312 20 1HD PRO 3 1HD PRO 3 7.155 -1.300 -1.987 21 2HD PRO 3 2HD PRO 3 6.867 -1.659 -0.259 22 H ILE 4 H ILE 4 2.021 0.389 -2.430 23 HA ILE 4 HA ILE 4 2.516 0.207 -5.454 24 HB ILE 4 HB ILE 4 0.210 -0.364 -5.838 25 1HG1 ILE 4 2HG1 ILE 4 -0.264 -0.674 -2.812 26 2HG1 ILE 4 1HG1 ILE 4 -0.852 0.653 -3.800 27 1HG2 ILE 4 2HG2 ILE 4 1.944 -2.164 -5.613 28 2HG2 ILE 4 3HG2 ILE 4 1.491 -2.396 -3.907 29 3HG2 ILE 4 1HG2 ILE 4 0.323 -2.744 -5.203 30 1HD1 ILE 4 2HD1 ILE 4 -2.240 -0.893 -5.199 31 2HD1 ILE 4 3HD1 ILE 4 -1.735 -2.264 -4.174 32 3HD1 ILE 4 1HD1 ILE 4 -2.674 -0.927 -3.475 33 H ASN 5 H ASN 5 1.843 1.821 -6.727 34 HA ASN 5 HA ASN 5 1.515 4.508 -5.439 35 1HB ASN 5 1HB ASN 5 1.859 5.501 -7.611 36 2HB ASN 5 2HB ASN 5 3.125 4.383 -7.167 37 1HD2 ASN 5 1HD2 ASN 5 2.609 2.327 -10.093 38 2HD2 ASN 5 2HD2 ASN 5 3.404 2.436 -8.437 39 H VAL 6 H VAL 6 -0.450 4.472 -4.525 40 HA VAL 6 HA VAL 6 -2.891 4.872 -6.306 41 HB VAL 6 HB VAL 6 -2.791 2.861 -3.966 42 1HG1 VAL 6 3HG2 VAL 6 -4.957 4.125 -3.845 43 2HG1 VAL 6 1HG2 VAL 6 -5.286 3.760 -5.558 44 3HG1 VAL 6 2HG2 VAL 6 -5.224 2.453 -4.345 45 1HG2 VAL 6 1HG1 VAL 6 -3.454 2.402 -6.949 46 2HG2 VAL 6 2HG1 VAL 6 -2.012 1.815 -6.085 47 3HG2 VAL 6 3HG1 VAL 6 -3.603 1.182 -5.658 48 H SER 7 H SER 7 -3.579 6.796 -5.759 49 HA SER 7 HA SER 7 -2.570 8.225 -3.386 50 1HB SER 7 1HB SER 7 -3.728 10.222 -4.250 51 2HB SER 7 2HB SER 7 -2.734 9.425 -5.468 52 HG SER 7 HG SER 7 -5.545 9.149 -5.163 53 H CYS 8 H CYS 8 -3.382 8.071 -1.461 54 HA CYS 8 HA CYS 8 -6.230 7.175 -0.962 55 1HB CYS 8 1HB CYS 8 -3.921 7.609 1.055 56 2HB CYS 8 2HB CYS 8 -5.467 6.844 1.404 57 H THR 9 H THR 9 -7.561 7.987 0.499 58 HA THR 9 HA THR 9 -7.237 10.838 1.564 59 HB THR 9 HB THR 9 -9.169 10.715 0.072 60 HG1 THR 9 HG1 THR 9 -10.580 11.611 1.566 61 1HG2 THR 9 3HG2 THR 9 -10.499 8.747 2.048 62 2HG2 THR 9 1HG2 THR 9 -11.299 9.603 0.709 63 3HG2 THR 9 2HG2 THR 9 -10.050 8.394 0.359 64 H GLY 10 H GLY 10 -8.052 7.465 2.372 65 1HA GLY 10 1HA GLY 10 -6.888 7.840 5.109 66 2HA GLY 10 2HA GLY 10 -8.578 7.306 5.129 67 H SER 11 H SER 11 -7.484 5.491 6.234 68 HA SER 11 HA SER 11 -5.788 3.554 4.792 69 1HB SER 11 1HB SER 11 -7.364 3.184 7.404 70 2HB SER 11 2HB SER 11 -6.260 1.992 6.715 71 HG SER 11 HG SER 11 -5.253 3.349 8.196 72 HA PRO 12 HA PRO 12 -9.847 0.780 4.059 73 1HB PRO 12 1HB PRO 12 -11.758 3.110 3.478 74 2HB PRO 12 2HB PRO 12 -12.135 1.473 4.059 75 1HG PRO 12 2HG PRO 12 -12.053 3.511 5.839 76 2HG PRO 12 1HG PRO 12 -11.278 1.969 6.276 77 1HD PRO 12 1HD PRO 12 -9.932 4.523 5.236 78 2HD PRO 12 2HD PRO 12 -9.431 3.450 6.575 79 H GLN 13 H GLN 13 -8.967 3.654 2.225 80 HA GLN 13 HA GLN 13 -9.948 2.944 -0.414 81 1HB GLN 13 1HB GLN 13 -7.394 4.518 0.335 82 2HB GLN 13 2HB GLN 13 -8.062 4.428 -1.285 83 1HG GLN 13 1HG GLN 13 -9.486 5.694 1.128 84 2HG GLN 13 2HG GLN 13 -8.594 6.547 -0.106 85 1HE2 GLN 13 1HE2 GLN 13 -11.325 6.371 -2.482 86 2HE2 GLN 13 2HE2 GLN 13 -9.526 6.697 -2.267 87 H CYS 14 H CYS 14 -6.843 1.988 1.098 88 HA CYS 14 HA CYS 14 -5.789 0.673 -1.341 89 1HB CYS 14 1HB CYS 14 -4.875 0.478 1.599 90 2HB CYS 14 2HB CYS 14 -3.921 0.000 0.177 91 H ILE 15 H ILE 15 -8.036 -0.616 1.004 92 HA ILE 15 HA ILE 15 -7.174 -3.337 1.223 93 HB ILE 15 HB ILE 15 -10.049 -2.255 1.218 94 1HG1 ILE 15 1HG1 ILE 15 -8.695 -1.058 2.904 95 2HG1 ILE 15 2HG1 ILE 15 -9.984 -1.986 3.594 96 1HG2 ILE 15 3HG2 ILE 15 -9.071 -4.927 2.395 97 2HG2 ILE 15 1HG2 ILE 15 -10.685 -4.214 2.656 98 3HG2 ILE 15 2HG2 ILE 15 -10.189 -4.704 1.031 99 1HD1 ILE 15 3HD1 ILE 15 -7.016 -2.860 3.601 100 2HD1 ILE 15 1HD1 ILE 15 -7.880 -2.108 4.961 101 3HD1 ILE 15 2HD1 ILE 15 -8.344 -3.732 4.406 102 H LYS 16 H LYS 16 -9.581 -2.140 -1.244 103 HA LYS 16 HA LYS 16 -9.606 -4.709 -2.684 104 1HB LYS 16 2HB LYS 16 -10.818 -1.946 -3.202 105 2HB LYS 16 1HB LYS 16 -10.673 -3.061 -4.525 106 1HG LYS 16 1HG LYS 16 -12.856 -3.327 -3.656 107 2HG LYS 16 2HG LYS 16 -11.980 -4.809 -3.310 108 1HD LYS 16 1HD LYS 16 -11.661 -4.081 -0.921 109 2HD LYS 16 2HD LYS 16 -12.466 -2.552 -1.238 110 1HE LYS 16 1HE LYS 16 -13.795 -5.343 -1.515 111 2HE LYS 16 2HE LYS 16 -13.874 -4.338 -0.072 112 1HZ LYS 16 1HZ LYS 16 -15.012 -2.618 -1.367 113 2HZ LYS 16 2HZ LYS 16 -14.947 -3.546 -2.732 114 3HZ LYS 16 3HZ LYS 16 -15.837 -4.048 -1.433 115 HA PRO 17 HA PRO 17 -6.473 -2.615 -5.956 116 1HB PRO 17 1HB PRO 17 -5.093 -0.775 -3.921 117 2HB PRO 17 2HB PRO 17 -5.184 -0.615 -5.690 118 1HG PRO 17 2HG PRO 17 -6.869 0.841 -4.135 119 2HG PRO 17 1HG PRO 17 -7.512 0.056 -5.595 120 1HD PRO 17 2HD PRO 17 -7.765 -0.863 -2.690 121 2HD PRO 17 1HD PRO 17 -8.991 -0.870 -3.989 122 H CYS 18 H CYS 18 -5.365 -2.982 -2.554 123 HA CYS 18 HA CYS 18 -2.922 -4.529 -3.103 124 1HB CYS 18 1HB CYS 18 -4.733 -4.386 -0.606 125 2HB CYS 18 2HB CYS 18 -3.222 -5.293 -0.666 126 H LYS 19 H LYS 19 -6.216 -5.680 -2.173 127 HA LYS 19 HA LYS 19 -5.737 -8.523 -2.436 128 1HB LYS 19 2HB LYS 19 -7.656 -7.375 -1.258 129 2HB LYS 19 1HB LYS 19 -8.341 -6.917 -2.809 130 1HG LYS 19 2HG LYS 19 -8.686 -9.371 -3.366 131 2HG LYS 19 1HG LYS 19 -7.909 -9.818 -1.854 132 1HD LYS 19 1HD LYS 19 -10.279 -10.004 -1.522 133 2HD LYS 19 2HD LYS 19 -9.721 -8.653 -0.544 134 1HE LYS 19 1HE LYS 19 -10.592 -7.022 -2.305 135 2HE LYS 19 2HE LYS 19 -11.111 -8.386 -3.307 136 1HZ LYS 19 3HZ LYS 19 -12.610 -9.057 -1.498 137 2HZ LYS 19 1HZ LYS 19 -12.116 -7.785 -0.566 138 3HZ LYS 19 2HZ LYS 19 -12.927 -7.509 -1.978 139 H ASP 20 H ASP 20 -7.106 -6.323 -4.919 140 HA ASP 20 HA ASP 20 -7.310 -8.312 -7.060 141 1HB ASP 20 1HB ASP 20 -7.036 -5.238 -7.244 142 2HB ASP 20 2HB ASP 20 -7.360 -6.270 -8.623 143 H ALA 21 H ALA 21 -4.532 -6.224 -6.181 144 HA ALA 21 HA ALA 21 -2.826 -7.010 -8.477 145 1HB ALA 21 2HB ALA 21 -2.354 -4.950 -7.163 146 2HB ALA 21 3HB ALA 21 -2.040 -5.908 -5.696 147 3HB ALA 21 1HB ALA 21 -0.957 -6.045 -7.100 148 H GLY 22 H GLY 22 -2.928 -8.178 -5.085 149 1HA GLY 22 1HA GLY 22 -2.869 -10.861 -5.173 150 2HA GLY 22 2HA GLY 22 -1.241 -10.638 -5.806 151 H MET 23 H MET 23 -3.068 -9.083 -3.151 152 HA MET 23 HA MET 23 -0.985 -9.994 -1.101 153 1HB MET 23 1HB MET 23 -1.936 -7.072 -1.500 154 2HB MET 23 2HB MET 23 -0.990 -7.649 -0.154 155 1HG MET 23 2HG MET 23 0.772 -6.895 -1.350 156 2HG MET 23 1HG MET 23 0.726 -8.481 -2.117 157 1HE MET 23 3HE MET 23 2.238 -6.822 -3.776 158 2HE MET 23 2HE MET 23 1.494 -5.608 -4.864 159 3HE MET 23 1HE MET 23 1.660 -5.264 -3.118 160 H ARG 24 H ARG 24 -1.661 -9.341 1.110 161 HA ARG 24 HA ARG 24 -4.411 -10.514 1.634 162 1HB ARG 24 1HB ARG 24 -2.106 -9.886 3.572 163 2HB ARG 24 2HB ARG 24 -3.666 -10.521 4.067 164 1HG ARG 24 1HG ARG 24 -3.354 -12.581 2.734 165 2HG ARG 24 2HG ARG 24 -1.826 -12.002 2.098 166 1HD ARG 24 2HD ARG 24 -2.388 -12.517 5.096 167 2HD ARG 24 1HD ARG 24 -1.636 -13.679 3.997 168 HE ARG 24 HE ARG 24 -0.045 -11.260 3.830 169 1HH1 ARG 24 2HH2 ARG 24 -0.800 -13.754 6.247 170 2HH1 ARG 24 1HH2 ARG 24 0.821 -13.478 7.060 171 1HH2 ARG 24 1HH1 ARG 24 1.774 -11.028 4.835 172 2HH2 ARG 24 2HH1 ARG 24 2.178 -12.039 6.312 173 H PHE 25 H PHE 25 -2.609 -7.700 3.010 174 HA PHE 25 HA PHE 25 -5.309 -6.319 3.515 175 1HB PHE 25 1HB PHE 25 -2.732 -6.044 5.197 176 2HB PHE 25 2HB PHE 25 -4.271 -5.301 5.522 177 HD1 PHE 25 HD2 PHE 25 -6.327 -6.789 6.089 178 HD2 PHE 25 HD1 PHE 25 -2.308 -8.325 6.008 179 HE1 PHE 25 HE2 PHE 25 -7.032 -8.740 7.416 180 HE2 PHE 25 HE1 PHE 25 -3.030 -10.265 7.329 181 HZ PHE 25 HZ PHE 25 -5.389 -10.480 8.036 182 H GLY 26 H GLY 26 -5.146 -4.013 3.793 183 1HA GLY 26 2HA GLY 26 -3.103 -2.573 1.987 184 2HA GLY 26 1HA GLY 26 -4.820 -2.339 1.721 185 H LYS 27 H LYS 27 -2.141 -1.672 3.780 186 HA LYS 27 HA LYS 27 -3.795 0.148 5.622 187 1HB LYS 27 1HB LYS 27 -2.372 -1.610 6.738 188 2HB LYS 27 2HB LYS 27 -0.927 -0.926 6.002 189 1HG LYS 27 2HG LYS 27 -1.380 1.265 7.227 190 2HG LYS 27 1HG LYS 27 -2.821 0.548 7.952 191 1HD LYS 27 1HD LYS 27 -1.386 -1.215 9.064 192 2HD LYS 27 2HD LYS 27 0.057 -0.519 8.314 193 1HE LYS 27 1HE LYS 27 -0.358 1.670 9.542 194 2HE LYS 27 2HE LYS 27 -1.801 0.975 10.295 195 1HZ LYS 27 3HZ LYS 27 -0.372 -0.713 11.334 196 2HZ LYS 27 1HZ LYS 27 0.975 -0.061 10.631 197 3HZ LYS 27 2HZ LYS 27 0.123 0.809 11.747 198 H CYS 28 H CYS 28 -3.798 2.188 4.938 199 HA CYS 28 HA CYS 28 -1.704 3.118 2.958 200 1HB CYS 28 1HB CYS 28 -4.303 3.367 2.577 201 2HB CYS 28 2HB CYS 28 -4.161 4.811 3.581 202 H MET 29 H MET 29 -0.181 4.446 3.445 203 HA MET 29 HA MET 29 -0.113 6.119 5.995 204 1HB MET 29 1HB MET 29 1.980 5.692 3.758 205 2HB MET 29 2HB MET 29 2.210 6.769 5.118 206 1HG MET 29 1HG MET 29 1.834 3.733 5.382 207 2HG MET 29 2HG MET 29 3.353 4.617 5.541 208 1HE MET 29 1HE MET 29 4.160 5.835 7.679 209 2HE MET 29 3HE MET 29 2.982 7.148 7.368 210 3HE MET 29 2HE MET 29 3.089 6.407 8.990 211 H ASN 30 H ASN 30 1.099 8.438 5.116 212 HA ASN 30 HA ASN 30 -1.305 9.986 4.487 213 1HB ASN 30 1HB ASN 30 1.640 10.891 4.594 214 2HB ASN 30 2HB ASN 30 0.291 11.988 4.360 215 1HD2 ASN 30 1HD2 ASN 30 -0.675 11.923 7.834 216 2HD2 ASN 30 2HD2 ASN 30 -1.202 12.359 6.125 217 H ARG 31 H ARG 31 -2.185 9.672 2.643 218 HA ARG 31 HA ARG 31 -2.749 9.707 0.397 219 1HB ARG 31 1HB ARG 31 -0.273 11.486 -0.053 220 2HB ARG 31 2HB ARG 31 -1.514 11.154 -1.248 221 1HG ARG 31 1HG ARG 31 -3.282 12.163 0.296 222 2HG ARG 31 2HG ARG 31 -1.998 12.593 1.415 223 1HD ARG 31 1HD ARG 31 -2.462 14.573 0.150 224 2HD ARG 31 2HD ARG 31 -0.884 13.997 -0.400 225 HE ARG 31 HE ARG 31 -3.003 12.914 -2.153 226 1HH1 ARG 31 2HH2 ARG 31 -1.306 15.967 -1.487 227 2HH1 ARG 31 1HH2 ARG 31 -1.641 16.541 -3.197 228 1HH2 ARG 31 1HH1 ARG 31 -3.325 13.667 -4.071 229 2HH2 ARG 31 2HH1 ARG 31 -2.707 15.324 -4.560 230 H LYS 32 H LYS 32 -0.478 7.598 1.310 231 HA LYS 32 HA LYS 32 -0.196 6.501 -1.535 232 1HB LYS 32 1HB LYS 32 2.244 6.895 0.337 233 2HB LYS 32 2HB LYS 32 2.213 5.816 -1.038 234 1HG LYS 32 2HG LYS 32 3.159 7.553 -2.108 235 2HG LYS 32 1HG LYS 32 1.487 7.924 -2.475 236 1HD LYS 32 1HD LYS 32 1.553 9.550 -0.397 237 2HD LYS 32 2HD LYS 32 3.258 9.180 -0.276 238 1HE LYS 32 1HE LYS 32 3.113 11.263 -1.453 239 2HE LYS 32 2HE LYS 32 3.582 10.077 -2.669 240 1HZ LYS 32 1HZ LYS 32 0.812 11.112 -2.233 241 2HZ LYS 32 2HZ LYS 32 1.823 11.540 -3.466 242 3HZ LYS 32 3HZ LYS 32 1.230 10.001 -3.381 243 H CYS 33 H CYS 33 -0.820 4.531 -1.583 244 HA CYS 33 HA CYS 33 -1.480 2.834 0.664 245 1HB CYS 33 1HB CYS 33 -1.128 2.243 -2.338 246 2HB CYS 33 2HB CYS 33 -1.660 0.996 -1.199 247 H HIS 34 H HIS 34 -0.553 1.153 1.700 248 HA HIS 34 HA HIS 34 2.060 -0.070 0.659 249 1HB HIS 34 1HB HIS 34 1.528 0.748 3.591 250 2HB HIS 34 2HB HIS 34 2.788 -0.363 3.088 251 HD1 HIS 34 HD1 HIS 34 5.014 0.658 1.900 252 HD2 HIS 34 HD2 HIS 34 1.854 3.413 2.809 253 HE1 HIS 34 HE1 HIS 34 5.820 3.084 1.585 254 HE2 HIS 34 HE2 HIS 34 3.992 4.827 2.107 255 H CYS 35 H CYS 35 1.411 -1.984 0.058 256 HA CYS 35 HA CYS 35 -0.842 -3.474 1.355 257 1HB CYS 35 1HB CYS 35 1.035 -4.330 -0.945 258 2HB CYS 35 2HB CYS 35 -0.439 -5.168 -0.415 259 H THR 36 H THR 36 -0.700 -5.572 2.201 260 HA THR 36 HA THR 36 1.952 -6.346 3.533 261 HB THR 36 HB THR 36 -0.899 -7.208 4.263 262 HG1 THR 36 HG1 THR 36 -0.480 -5.909 6.056 263 1HG2 THR 36 3HG2 THR 36 1.770 -7.731 5.736 264 2HG2 THR 36 1HG2 THR 36 0.142 -8.095 6.364 265 3HG2 THR 36 2HG2 THR 36 0.755 -8.965 4.943 266 HA PRO 37 HA PRO 37 1.560 -9.131 -0.159 267 1HB PRO 37 1HB PRO 37 4.082 -10.409 -0.053 268 2HB PRO 37 2HB PRO 37 3.749 -8.812 -0.729 269 1HG PRO 37 2HG PRO 37 4.720 -9.474 2.101 270 2HG PRO 37 1HG PRO 37 5.406 -8.286 0.969 271 1HD PRO 37 1HD PRO 37 3.717 -7.456 2.914 272 2HD PRO 37 2HD PRO 37 3.510 -6.769 1.270 273 H LYS 38 H LYS 38 1.030 -11.134 -0.681 274 HA LYS 38 HA LYS 38 0.188 -12.976 1.539 275 1HB LYS 38 1HB LYS 38 -1.311 -12.191 -0.371 276 2HB LYS 38 2HB LYS 38 -0.349 -13.132 -1.501 277 1HG LYS 38 1HG LYS 38 -0.980 -15.232 -0.162 278 2HG LYS 38 2HG LYS 38 -1.978 -14.237 0.888 279 1HD LYS 38 1HD LYS 38 -2.346 -14.636 -2.150 280 2HD LYS 38 2HD LYS 38 -3.276 -15.442 -0.907 281 1HE LYS 38 1HE LYS 38 -3.339 -12.395 -1.475 282 2HE LYS 38 2HE LYS 38 -4.519 -13.572 -2.034 283 1HZ LYS 38 2HZ LYS 38 -5.093 -14.053 0.284 284 2HZ LYS 38 3HZ LYS 38 -3.987 -12.953 0.828 285 3HZ LYS 38 1HZ LYS 38 -5.290 -12.447 -0.051 No H/Q in entry = 285 Start of MODEL 2 Raw file had 289 H/Q atoms Start of MODEL 2 1 1H GLY 1 2H GLY 1 5.769 -4.646 4.116 2 2H GLY 1 3H GLY 1 4.426 -4.236 4.984 3 3H GLY 1 1H GLY 1 4.266 -4.908 3.484 4 1HA GLY 1 1HA GLY 1 3.817 -2.499 3.421 5 2HA GLY 1 2HA GLY 1 5.426 -2.226 4.084 6 H VAL 2 H VAL 2 3.621 -2.990 1.267 7 HA VAL 2 HA VAL 2 6.138 -3.004 -0.512 8 HB VAL 2 HB VAL 2 3.512 -4.528 -0.957 9 1HG1 VAL 2 1HG2 VAL 2 5.935 -4.251 -2.866 10 2HG1 VAL 2 2HG2 VAL 2 4.577 -5.385 -3.083 11 3HG1 VAL 2 3HG2 VAL 2 4.289 -3.642 -3.162 12 1HG2 VAL 2 2HG1 VAL 2 5.159 -5.681 0.602 13 2HG2 VAL 2 3HG1 VAL 2 4.954 -6.565 -0.918 14 3HG2 VAL 2 1HG1 VAL 2 6.414 -5.577 -0.648 15 HA PRO 3 HA PRO 3 3.883 0.984 -1.345 16 1HB PRO 3 1HB PRO 3 6.283 1.488 -3.162 17 2HB PRO 3 2HB PRO 3 5.535 2.552 -1.960 18 1HG PRO 3 1HG PRO 3 7.876 1.240 -1.421 19 2HG PRO 3 2HG PRO 3 6.652 1.434 -0.152 20 1HD PRO 3 1HD PRO 3 7.237 -1.055 -1.825 21 2HD PRO 3 2HD PRO 3 6.843 -0.910 -0.084 22 H ILE 4 H ILE 4 2.201 0.901 -2.644 23 HA ILE 4 HA ILE 4 2.540 0.342 -5.643 24 HB ILE 4 HB ILE 4 0.227 -0.318 -5.863 25 1HG1 ILE 4 2HG1 ILE 4 -0.097 -0.472 -2.806 26 2HG1 ILE 4 1HG1 ILE 4 -0.721 0.829 -3.805 27 1HG2 ILE 4 2HG2 ILE 4 2.014 -2.054 -5.600 28 2HG2 ILE 4 3HG2 ILE 4 1.671 -2.159 -3.858 29 3HG2 ILE 4 1HG2 ILE 4 0.438 -2.641 -5.048 30 1HD1 ILE 4 2HD1 ILE 4 -2.185 -0.739 -5.094 31 2HD1 ILE 4 3HD1 ILE 4 -1.634 -2.092 -4.071 32 3HD1 ILE 4 1HD1 ILE 4 -2.534 -0.740 -3.351 33 H ASN 5 H ASN 5 1.708 1.814 -7.020 34 HA ASN 5 HA ASN 5 1.457 4.592 -5.961 35 1HB ASN 5 1HB ASN 5 1.588 5.379 -8.215 36 2HB ASN 5 2HB ASN 5 2.868 4.239 -7.852 37 1HD2 ASN 5 1HD2 ASN 5 1.713 3.500 -11.321 38 2HD2 ASN 5 2HD2 ASN 5 2.393 4.954 -10.422 39 H VAL 6 H VAL 6 -0.420 4.477 -4.799 40 HA VAL 6 HA VAL 6 -3.002 4.958 -6.333 41 HB VAL 6 HB VAL 6 -2.774 2.891 -4.048 42 1HG1 VAL 6 3HG2 VAL 6 -4.897 4.213 -3.779 43 2HG1 VAL 6 1HG2 VAL 6 -5.342 3.867 -5.470 44 3HG1 VAL 6 2HG2 VAL 6 -5.237 2.550 -4.271 45 1HG2 VAL 6 1HG1 VAL 6 -3.640 2.491 -6.987 46 2HG2 VAL 6 2HG1 VAL 6 -2.157 1.861 -6.227 47 3HG2 VAL 6 3HG1 VAL 6 -3.731 1.257 -5.704 48 H SER 7 H SER 7 -3.511 6.901 -5.681 49 HA SER 7 HA SER 7 -2.395 8.139 -3.212 50 1HB SER 7 1HB SER 7 -3.435 10.250 -3.956 51 2HB SER 7 2HB SER 7 -2.464 9.495 -5.219 52 HG SER 7 HG SER 7 -4.456 10.247 -5.979 53 H CYS 8 H CYS 8 -3.289 8.024 -1.307 54 HA CYS 8 HA CYS 8 -6.014 6.852 -0.933 55 1HB CYS 8 1HB CYS 8 -4.018 7.751 1.249 56 2HB CYS 8 2HB CYS 8 -5.419 6.681 1.453 57 H THR 9 H THR 9 -7.594 7.532 0.356 58 HA THR 9 HA THR 9 -7.565 10.223 1.738 59 HB THR 9 HB THR 9 -8.674 10.841 -0.296 60 HG1 THR 9 HG1 THR 9 -10.486 10.492 1.839 61 1HG2 THR 9 2HG2 THR 9 -9.686 8.732 -1.175 62 2HG2 THR 9 3HG2 THR 9 -10.860 8.712 0.167 63 3HG2 THR 9 1HG2 THR 9 -10.892 10.026 -1.031 64 H GLY 10 H GLY 10 -6.872 8.503 3.193 65 1HA GLY 10 1HA GLY 10 -7.671 7.551 5.388 66 2HA GLY 10 2HA GLY 10 -9.181 7.066 4.637 67 H SER 11 H SER 11 -7.471 5.397 6.083 68 HA SER 11 HA SER 11 -5.868 3.570 4.434 69 1HB SER 11 1HB SER 11 -7.175 3.076 7.170 70 2HB SER 11 2HB SER 11 -6.081 1.953 6.360 71 HG SER 11 HG SER 11 -5.502 4.648 7.004 72 HA PRO 12 HA PRO 12 -9.897 0.652 3.970 73 1HB PRO 12 1HB PRO 12 -11.863 2.969 3.567 74 2HB PRO 12 2HB PRO 12 -12.190 1.307 4.109 75 1HG PRO 12 2HG PRO 12 -12.030 3.275 5.959 76 2HG PRO 12 1HG PRO 12 -11.205 1.732 6.291 77 1HD PRO 12 2HD PRO 12 -9.972 4.347 5.274 78 2HD PRO 12 1HD PRO 12 -9.362 3.235 6.535 79 H GLN 13 H GLN 13 -9.232 3.626 2.193 80 HA GLN 13 HA GLN 13 -10.188 2.871 -0.463 81 1HB GLN 13 1HB GLN 13 -7.835 4.705 0.359 82 2HB GLN 13 2HB GLN 13 -8.431 4.570 -1.278 83 1HG GLN 13 2HG GLN 13 -10.052 5.628 1.107 84 2HG GLN 13 1HG GLN 13 -9.270 6.588 -0.119 85 1HE2 GLN 13 1HE2 GLN 13 -11.920 6.009 -2.541 86 2HE2 GLN 13 2HE2 GLN 13 -10.154 6.488 -2.351 87 H CYS 14 H CYS 14 -7.020 2.181 1.067 88 HA CYS 14 HA CYS 14 -5.835 0.914 -1.339 89 1HB CYS 14 1HB CYS 14 -5.025 0.758 1.634 90 2HB CYS 14 2HB CYS 14 -4.014 0.256 0.265 91 H ILE 15 H ILE 15 -8.036 -0.452 1.040 92 HA ILE 15 HA ILE 15 -7.105 -3.142 1.244 93 HB ILE 15 HB ILE 15 -9.988 -2.103 1.301 94 1HG1 ILE 15 1HG1 ILE 15 -8.541 -0.983 2.994 95 2HG1 ILE 15 2HG1 ILE 15 -9.879 -1.864 3.659 96 1HG2 ILE 15 3HG2 ILE 15 -9.009 -4.818 2.361 97 2HG2 ILE 15 1HG2 ILE 15 -10.605 -4.100 2.699 98 3HG2 ILE 15 2HG2 ILE 15 -10.165 -4.534 1.041 99 1HD1 ILE 15 3HD1 ILE 15 -6.965 -2.892 3.658 100 2HD1 ILE 15 1HD1 ILE 15 -7.782 -2.107 5.026 101 3HD1 ILE 15 2HD1 ILE 15 -8.339 -3.696 4.452 102 H LYS 16 H LYS 16 -9.600 -2.064 -1.177 103 HA LYS 16 HA LYS 16 -9.553 -4.652 -2.565 104 1HB LYS 16 2HB LYS 16 -11.550 -3.274 -2.625 105 2HB LYS 16 1HB LYS 16 -10.738 -1.971 -3.451 106 1HG LYS 16 1HG LYS 16 -12.131 -3.163 -5.023 107 2HG LYS 16 2HG LYS 16 -10.457 -3.373 -5.499 108 1HD LYS 16 1HD LYS 16 -10.459 -5.687 -4.433 109 2HD LYS 16 2HD LYS 16 -12.143 -5.488 -3.982 110 1HE LYS 16 1HE LYS 16 -11.065 -5.451 -6.892 111 2HE LYS 16 2HE LYS 16 -11.703 -6.878 -6.081 112 1HZ LYS 16 1HZ LYS 16 -13.854 -5.754 -5.864 113 2HZ LYS 16 2HZ LYS 16 -13.273 -4.407 -6.624 114 3HZ LYS 16 3HZ LYS 16 -13.389 -5.836 -7.448 115 HA PRO 17 HA PRO 17 -6.486 -2.573 -5.955 116 1HB PRO 17 1HB PRO 17 -5.086 -0.740 -3.929 117 2HB PRO 17 2HB PRO 17 -5.179 -0.589 -5.698 118 1HG PRO 17 2HG PRO 17 -6.856 0.883 -4.144 119 2HG PRO 17 1HG PRO 17 -7.498 0.101 -5.608 120 1HD PRO 17 1HD PRO 17 -7.793 -0.797 -2.705 121 2HD PRO 17 2HD PRO 17 -8.990 -0.824 -4.031 122 H CYS 18 H CYS 18 -5.297 -2.866 -2.573 123 HA CYS 18 HA CYS 18 -2.911 -4.482 -3.121 124 1HB CYS 18 1HB CYS 18 -4.688 -4.226 -0.606 125 2HB CYS 18 2HB CYS 18 -3.206 -5.181 -0.655 126 H LYS 19 H LYS 19 -6.243 -5.545 -2.200 127 HA LYS 19 HA LYS 19 -5.688 -8.387 -2.266 128 1HB LYS 19 1HB LYS 19 -7.680 -7.144 -1.157 129 2HB LYS 19 2HB LYS 19 -8.417 -7.038 -2.739 130 1HG LYS 19 1HG LYS 19 -9.433 -8.865 -1.599 131 2HG LYS 19 2HG LYS 19 -8.442 -9.598 -2.850 132 1HD LYS 19 1HD LYS 19 -6.662 -10.141 -1.152 133 2HD LYS 19 2HD LYS 19 -7.570 -9.294 0.106 134 1HE LYS 19 1HE LYS 19 -9.477 -10.967 -0.172 135 2HE LYS 19 2HE LYS 19 -8.536 -11.816 -1.410 136 1HZ LYS 19 3HZ LYS 19 -6.810 -12.225 0.271 137 2HZ LYS 19 1HZ LYS 19 -7.687 -11.432 1.423 138 3HZ LYS 19 2HZ LYS 19 -8.264 -12.834 0.766 139 H ASP 20 H ASP 20 -7.194 -6.397 -4.875 140 HA ASP 20 HA ASP 20 -7.248 -8.600 -6.825 141 1HB ASP 20 1HB ASP 20 -7.802 -6.960 -8.540 142 2HB ASP 20 2HB ASP 20 -8.796 -6.797 -7.121 143 H ALA 21 H ALA 21 -4.628 -6.281 -6.115 144 HA ALA 21 HA ALA 21 -2.922 -7.049 -8.401 145 1HB ALA 21 2HB ALA 21 -2.510 -4.962 -7.116 146 2HB ALA 21 3HB ALA 21 -2.131 -5.891 -5.645 147 3HB ALA 21 1HB ALA 21 -1.071 -6.000 -7.069 148 H GLY 22 H GLY 22 -2.836 -8.150 -4.978 149 1HA GLY 22 2HA GLY 22 -2.765 -10.859 -5.119 150 2HA GLY 22 1HA GLY 22 -1.132 -10.579 -5.714 151 H MET 23 H MET 23 -3.025 -9.078 -3.075 152 HA MET 23 HA MET 23 -1.000 -10.029 -0.988 153 1HB MET 23 1HB MET 23 -1.898 -7.089 -1.419 154 2HB MET 23 2HB MET 23 -1.015 -7.670 -0.031 155 1HG MET 23 2HG MET 23 0.816 -6.978 -1.142 156 2HG MET 23 1HG MET 23 0.756 -8.548 -1.937 157 1HE MET 23 3HE MET 23 2.359 -7.082 -3.645 158 2HE MET 23 2HE MET 23 1.742 -5.719 -4.632 159 3HE MET 23 1HE MET 23 1.964 -5.520 -2.869 160 H ARG 24 H ARG 24 -1.737 -9.318 1.222 161 HA ARG 24 HA ARG 24 -4.518 -10.460 1.670 162 1HB ARG 24 1HB ARG 24 -2.270 -9.840 3.678 163 2HB ARG 24 2HB ARG 24 -3.856 -10.445 4.126 164 1HG ARG 24 2HG ARG 24 -3.525 -12.529 2.829 165 2HG ARG 24 1HG ARG 24 -1.969 -11.974 2.239 166 1HD ARG 24 1HD ARG 24 -2.629 -12.453 5.222 167 2HD ARG 24 2HD ARG 24 -1.853 -13.630 4.156 168 HE ARG 24 HE ARG 24 -0.264 -11.187 4.045 169 1HH1 ARG 24 2HH2 ARG 24 -1.028 -13.783 6.353 170 2HH1 ARG 24 1HH2 ARG 24 0.581 -13.525 7.198 171 1HH2 ARG 24 1HH1 ARG 24 1.538 -10.980 5.084 172 2HH2 ARG 24 2HH1 ARG 24 1.933 -12.045 6.525 173 H PHE 25 H PHE 25 -2.711 -7.676 3.095 174 HA PHE 25 HA PHE 25 -5.389 -6.219 3.460 175 1HB PHE 25 1HB PHE 25 -2.834 -5.894 5.166 176 2HB PHE 25 2HB PHE 25 -4.367 -5.116 5.432 177 HD1 PHE 25 HD2 PHE 25 -6.447 -6.534 6.055 178 HD2 PHE 25 HD1 PHE 25 -2.458 -8.152 6.075 179 HE1 PHE 25 HE2 PHE 25 -7.199 -8.411 7.460 180 HE2 PHE 25 HE1 PHE 25 -3.229 -10.017 7.474 181 HZ PHE 25 HZ PHE 25 -5.597 -10.156 8.169 182 H GLY 26 H GLY 26 -5.221 -3.925 3.602 183 1HA GLY 26 2HA GLY 26 -3.085 -2.567 1.842 184 2HA GLY 26 1HA GLY 26 -4.785 -2.301 1.506 185 H LYS 27 H LYS 27 -2.173 -1.663 3.645 186 HA LYS 27 HA LYS 27 -3.871 0.174 5.442 187 1HB LYS 27 1HB LYS 27 -1.175 -1.225 5.975 188 2HB LYS 27 2HB LYS 27 -1.839 0.026 7.012 189 1HG LYS 27 1HG LYS 27 -3.840 -1.294 7.538 190 2HG LYS 27 2HG LYS 27 -3.412 -2.560 6.402 191 1HD LYS 27 1HD LYS 27 -1.687 -1.820 8.856 192 2HD LYS 27 2HD LYS 27 -2.960 -3.036 8.871 193 1HE LYS 27 1HE LYS 27 -1.768 -4.360 7.068 194 2HE LYS 27 2HE LYS 27 -0.455 -3.174 7.057 195 1HZ LYS 27 2HZ LYS 27 -1.261 -4.813 9.410 196 2HZ LYS 27 3HZ LYS 27 0.072 -5.056 8.467 197 3HZ LYS 27 1HZ LYS 27 -0.040 -3.701 9.405 198 H CYS 28 H CYS 28 -3.652 2.234 5.036 199 HA CYS 28 HA CYS 28 -1.515 3.149 3.107 200 1HB CYS 28 1HB CYS 28 -4.009 3.519 2.662 201 2HB CYS 28 2HB CYS 28 -3.979 4.784 3.901 202 H MET 29 H MET 29 0.023 4.485 3.562 203 HA MET 29 HA MET 29 0.193 6.048 6.191 204 1HB MET 29 1HB MET 29 2.304 5.613 3.978 205 2HB MET 29 2HB MET 29 2.551 6.559 5.436 206 1HG MET 29 1HG MET 29 2.001 3.536 5.441 207 2HG MET 29 2HG MET 29 3.568 4.324 5.679 208 1HE MET 29 1HE MET 29 3.723 2.864 7.981 209 2HE MET 29 3HE MET 29 2.509 2.977 9.291 210 3HE MET 29 2HE MET 29 2.067 2.226 7.730 211 H ASN 30 H ASN 30 1.680 8.274 5.084 212 HA ASN 30 HA ASN 30 -0.626 10.041 4.714 213 1HB ASN 30 1HB ASN 30 2.382 10.658 4.400 214 2HB ASN 30 2HB ASN 30 1.118 11.867 4.326 215 1HD2 ASN 30 1HD2 ASN 30 2.298 10.778 8.016 216 2HD2 ASN 30 2HD2 ASN 30 3.110 10.130 6.497 217 H ARG 31 H ARG 31 -1.768 9.739 3.008 218 HA ARG 31 HA ARG 31 -2.596 9.619 0.838 219 1HB ARG 31 1HB ARG 31 -0.212 11.385 0.010 220 2HB ARG 31 2HB ARG 31 -1.656 11.096 -0.944 221 1HG ARG 31 1HG ARG 31 -1.596 12.589 1.737 222 2HG ARG 31 2HG ARG 31 -1.653 13.309 0.136 223 1HD ARG 31 1HD ARG 31 -3.903 12.196 -0.295 224 2HD ARG 31 2HD ARG 31 -3.862 11.516 1.344 225 HE ARG 31 HE ARG 31 -3.491 14.397 1.578 226 1HH1 ARG 31 2HH2 ARG 31 -6.057 12.099 0.689 227 2HH1 ARG 31 1HH2 ARG 31 -7.336 13.296 1.238 228 1HH2 ARG 31 1HH1 ARG 31 -5.030 15.677 2.170 229 2HH2 ARG 31 2HH1 ARG 31 -6.791 15.183 2.018 230 H LYS 32 H LYS 32 -0.398 7.516 1.579 231 HA LYS 32 HA LYS 32 0.028 6.506 -1.303 232 1HB LYS 32 1HB LYS 32 2.203 6.705 0.891 233 2HB LYS 32 2HB LYS 32 2.364 5.752 -0.581 234 1HG LYS 32 1HG LYS 32 2.087 7.813 -1.993 235 2HG LYS 32 2HG LYS 32 1.973 8.800 -0.533 236 1HD LYS 32 1HD LYS 32 4.272 8.034 0.182 237 2HD LYS 32 2HD LYS 32 4.395 7.029 -1.269 238 1HE LYS 32 1HE LYS 32 4.197 9.106 -2.726 239 2HE LYS 32 2HE LYS 32 4.072 10.112 -1.276 240 1HZ LYS 32 1HZ LYS 32 6.407 8.394 -1.969 241 2HZ LYS 32 2HZ LYS 32 6.337 10.039 -2.114 242 3HZ LYS 32 3HZ LYS 32 6.292 9.338 -0.619 243 H CYS 33 H CYS 33 -0.748 4.557 -1.491 244 HA CYS 33 HA CYS 33 -1.542 2.784 0.697 245 1HB CYS 33 1HB CYS 33 -1.244 2.341 -2.339 246 2HB CYS 33 2HB CYS 33 -1.855 1.081 -1.253 247 H HIS 34 H HIS 34 -0.518 1.167 1.740 248 HA HIS 34 HA HIS 34 2.006 -0.110 0.535 249 1HB HIS 34 1HB HIS 34 1.645 0.706 3.490 250 2HB HIS 34 2HB HIS 34 2.912 -0.346 2.885 251 HD1 HIS 34 HD1 HIS 34 4.876 0.796 1.254 252 HD2 HIS 34 HD2 HIS 34 1.892 3.370 2.950 253 HE1 HIS 34 HE1 HIS 34 5.550 3.269 0.968 254 HE2 HIS 34 HE2 HIS 34 3.821 4.902 1.953 255 H CYS 35 H CYS 35 1.441 -2.070 0.059 256 HA CYS 35 HA CYS 35 -0.831 -3.501 1.372 257 1HB CYS 35 1HB CYS 35 1.046 -4.445 -0.891 258 2HB CYS 35 2HB CYS 35 -0.480 -5.201 -0.383 259 H THR 36 H THR 36 -0.752 -5.547 2.319 260 HA THR 36 HA THR 36 1.876 -6.356 3.668 261 HB THR 36 HB THR 36 -1.000 -7.143 4.386 262 HG1 THR 36 HG1 THR 36 -0.564 -5.803 6.149 263 1HG2 THR 36 3HG2 THR 36 1.640 -7.684 5.904 264 2HG2 THR 36 1HG2 THR 36 -0.002 -7.991 6.525 265 3HG2 THR 36 2HG2 THR 36 0.606 -8.917 5.137 266 HA PRO 37 HA PRO 37 1.465 -9.222 0.067 267 1HB PRO 37 1HB PRO 37 3.983 -10.485 0.145 268 2HB PRO 37 2HB PRO 37 3.646 -8.883 -0.516 269 1HG PRO 37 1HG PRO 37 4.670 -9.568 2.286 270 2HG PRO 37 2HG PRO 37 5.310 -8.350 1.154 271 1HD PRO 37 1HD PRO 37 3.636 -7.609 3.176 272 2HD PRO 37 2HD PRO 37 3.445 -6.850 1.564 273 H LYS 38 H LYS 38 0.935 -11.225 -0.435 274 HA LYS 38 HA LYS 38 0.088 -13.032 1.810 275 1HB LYS 38 1HB LYS 38 -1.408 -12.250 -0.102 276 2HB LYS 38 2HB LYS 38 -0.473 -13.224 -1.223 277 1HG LYS 38 1HG LYS 38 -1.123 -15.299 0.092 278 2HG LYS 38 2HG LYS 38 -2.041 -14.312 1.219 279 1HD LYS 38 1HD LYS 38 -2.608 -14.555 -1.810 280 2HD LYS 38 2HD LYS 38 -3.419 -15.478 -0.551 281 1HE LYS 38 1HE LYS 38 -4.342 -13.324 0.454 282 2HE LYS 38 2HE LYS 38 -3.564 -12.398 -0.836 283 1HZ LYS 38 2HZ LYS 38 -4.889 -13.633 -2.462 284 2HZ LYS 38 3HZ LYS 38 -5.627 -14.498 -1.262 285 3HZ LYS 38 1HZ LYS 38 -5.863 -12.867 -1.367 No H/Q in entry = 285 Start of MODEL 3 Raw file had 289 H/Q atoms Start of MODEL 3 1 1H GLY 1 3H GLY 1 2.852 -2.166 4.492 2 2H GLY 1 1H GLY 1 2.235 -3.242 3.402 3 3H GLY 1 2H GLY 1 2.341 -3.652 5.000 4 1HA GLY 1 2HA GLY 1 4.755 -3.626 4.947 5 2HA GLY 1 1HA GLY 1 4.102 -4.787 3.799 6 H VAL 2 H VAL 2 4.435 -4.436 1.631 7 HA VAL 2 HA VAL 2 6.579 -2.518 0.882 8 HB VAL 2 HB VAL 2 6.566 -3.537 -1.379 9 1HG1 VAL 2 3HG2 VAL 2 8.022 -4.465 0.414 10 2HG1 VAL 2 1HG2 VAL 2 6.754 -5.625 0.876 11 3HG1 VAL 2 2HG2 VAL 2 7.516 -5.723 -0.731 12 1HG2 VAL 2 2HG1 VAL 2 4.177 -4.249 -1.661 13 2HG2 VAL 2 3HG1 VAL 2 5.286 -5.608 -1.909 14 3HG2 VAL 2 1HG1 VAL 2 4.368 -5.475 -0.391 15 HA PRO 3 HA PRO 3 3.728 0.680 -0.586 16 1HB PRO 3 1HB PRO 3 5.434 2.352 -2.021 17 2HB PRO 3 2HB PRO 3 5.431 2.188 -0.267 18 1HG PRO 3 1HG PRO 3 7.281 0.794 -2.260 19 2HG PRO 3 2HG PRO 3 7.729 1.646 -0.760 20 1HD PRO 3 1HD PRO 3 7.469 -1.105 -0.852 21 2HD PRO 3 2HD PRO 3 7.010 -0.189 0.616 22 H ILE 4 H ILE 4 2.281 0.820 -2.122 23 HA ILE 4 HA ILE 4 2.983 0.299 -5.056 24 HB ILE 4 HB ILE 4 0.779 -0.453 -5.611 25 1HG1 ILE 4 1HG1 ILE 4 -0.031 -0.692 -2.652 26 2HG1 ILE 4 2HG1 ILE 4 -0.520 0.627 -3.700 27 1HG2 ILE 4 2HG2 ILE 4 2.555 -2.141 -5.092 28 2HG2 ILE 4 3HG2 ILE 4 1.945 -2.287 -3.427 29 3HG2 ILE 4 1HG2 ILE 4 0.930 -2.782 -4.803 30 1HD1 ILE 4 2HD1 ILE 4 -1.687 -0.935 -5.275 31 2HD1 ILE 4 3HD1 ILE 4 -1.298 -2.301 -4.197 32 3HD1 ILE 4 1HD1 ILE 4 -2.344 -0.982 -3.624 33 H ASN 5 H ASN 5 2.286 1.819 -6.470 34 HA ASN 5 HA ASN 5 1.749 4.522 -5.310 35 1HB ASN 5 1HB ASN 5 2.174 5.460 -7.472 36 2HB ASN 5 2HB ASN 5 3.439 4.364 -6.982 37 1HD2 ASN 5 1HD2 ASN 5 1.833 3.710 -10.599 38 2HD2 ASN 5 2HD2 ASN 5 1.458 5.197 -9.584 39 H VAL 6 H VAL 6 -0.257 4.409 -4.474 40 HA VAL 6 HA VAL 6 -2.613 4.713 -6.374 41 HB VAL 6 HB VAL 6 -2.618 2.732 -4.002 42 1HG1 VAL 6 3HG2 VAL 6 -4.815 3.935 -4.068 43 2HG1 VAL 6 1HG2 VAL 6 -5.000 3.549 -5.797 44 3HG1 VAL 6 2HG2 VAL 6 -5.004 2.252 -4.574 45 1HG2 VAL 6 1HG1 VAL 6 -3.041 2.204 -7.019 46 2HG2 VAL 6 2HG1 VAL 6 -1.656 1.666 -6.037 47 3HG2 VAL 6 3HG1 VAL 6 -3.259 1.002 -5.720 48 H SER 7 H SER 7 -3.439 6.596 -5.857 49 HA SER 7 HA SER 7 -2.597 8.107 -3.475 50 1HB SER 7 1HB SER 7 -3.900 9.996 -4.370 51 2HB SER 7 2HB SER 7 -2.840 9.271 -5.576 52 HG SER 7 HG SER 7 -4.654 8.121 -6.373 53 H CYS 8 H CYS 8 -3.438 7.973 -1.555 54 HA CYS 8 HA CYS 8 -6.129 6.728 -1.049 55 1HB CYS 8 1HB CYS 8 -3.996 7.666 0.984 56 2HB CYS 8 2HB CYS 8 -5.414 6.658 1.330 57 H THR 9 H THR 9 -7.653 7.446 0.273 58 HA THR 9 HA THR 9 -7.578 10.177 1.577 59 HB THR 9 HB THR 9 -8.764 10.719 -0.440 60 HG1 THR 9 HG1 THR 9 -9.383 11.565 1.546 61 1HG2 THR 9 2HG2 THR 9 -9.797 8.568 -1.198 62 2HG2 THR 9 3HG2 THR 9 -10.928 8.608 0.178 63 3HG2 THR 9 1HG2 THR 9 -10.998 9.869 -1.071 64 H GLY 10 H GLY 10 -6.836 8.485 3.061 65 1HA GLY 10 2HA GLY 10 -7.606 7.648 5.328 66 2HA GLY 10 1HA GLY 10 -9.110 7.097 4.611 67 H SER 11 H SER 11 -7.421 5.518 6.125 68 HA SER 11 HA SER 11 -5.772 3.656 4.551 69 1HB SER 11 1HB SER 11 -7.010 3.276 7.334 70 2HB SER 11 2HB SER 11 -5.914 2.131 6.558 71 HG SER 11 HG SER 11 -4.839 3.604 7.872 72 HA PRO 12 HA PRO 12 -9.709 0.619 4.266 73 1HB PRO 12 1HB PRO 12 -11.781 2.848 3.885 74 2HB PRO 12 2HB PRO 12 -12.018 1.192 4.488 75 1HG PRO 12 2HG PRO 12 -11.872 3.227 6.268 76 2HG PRO 12 1HG PRO 12 -10.977 1.728 6.619 77 1HD PRO 12 1HD PRO 12 -9.881 4.351 5.469 78 2HD PRO 12 2HD PRO 12 -9.191 3.310 6.749 79 H GLN 13 H GLN 13 -9.132 3.540 2.405 80 HA GLN 13 HA GLN 13 -10.232 2.734 -0.182 81 1HB GLN 13 1HB GLN 13 -7.848 4.595 0.466 82 2HB GLN 13 2HB GLN 13 -8.539 4.419 -1.131 83 1HG GLN 13 1HG GLN 13 -10.016 5.529 1.325 84 2HG GLN 13 2HG GLN 13 -9.326 6.459 0.021 85 1HE2 GLN 13 1HE2 GLN 13 -12.120 5.783 -2.207 86 2HE2 GLN 13 2HE2 GLN 13 -10.346 6.270 -2.150 87 H CYS 14 H CYS 14 -7.024 1.989 1.229 88 HA CYS 14 HA CYS 14 -5.950 0.740 -1.247 89 1HB CYS 14 1HB CYS 14 -4.999 0.545 1.681 90 2HB CYS 14 2HB CYS 14 -4.065 0.047 0.257 91 H ILE 15 H ILE 15 -8.183 -0.619 1.063 92 HA ILE 15 HA ILE 15 -7.279 -3.343 1.207 93 HB ILE 15 HB ILE 15 -10.152 -2.270 1.296 94 1HG1 ILE 15 2HG1 ILE 15 -8.749 -1.150 2.999 95 2HG1 ILE 15 1HG1 ILE 15 -10.031 -2.097 3.678 96 1HG2 ILE 15 3HG2 ILE 15 -9.155 -4.992 2.331 97 2HG2 ILE 15 1HG2 ILE 15 -10.757 -4.288 2.668 98 3HG2 ILE 15 2HG2 ILE 15 -10.307 -4.705 1.010 99 1HD1 ILE 15 3HD1 ILE 15 -7.061 -2.962 3.590 100 2HD1 ILE 15 1HD1 ILE 15 -7.909 -2.289 5.000 101 3HD1 ILE 15 2HD1 ILE 15 -8.369 -3.888 4.371 102 H LYS 16 H LYS 16 -9.715 -2.081 -1.181 103 HA LYS 16 HA LYS 16 -9.758 -4.595 -2.708 104 1HB LYS 16 1HB LYS 16 -11.642 -3.025 -2.666 105 2HB LYS 16 2HB LYS 16 -10.782 -1.826 -3.584 106 1HG LYS 16 1HG LYS 16 -11.309 -4.686 -4.640 107 2HG LYS 16 2HG LYS 16 -12.511 -3.412 -4.740 108 1HD LYS 16 1HD LYS 16 -10.984 -1.988 -6.126 109 2HD LYS 16 2HD LYS 16 -9.731 -3.229 -6.061 110 1HE LYS 16 1HE LYS 16 -11.259 -4.879 -7.215 111 2HE LYS 16 2HE LYS 16 -12.531 -3.650 -7.295 112 1HZ LYS 16 2HZ LYS 16 -9.845 -3.419 -8.567 113 2HZ LYS 16 3HZ LYS 16 -11.262 -3.748 -9.348 114 3HZ LYS 16 1HZ LYS 16 -11.032 -2.272 -8.643 115 HA PRO 17 HA PRO 17 -6.445 -2.497 -5.840 116 1HB PRO 17 1HB PRO 17 -5.084 -0.813 -3.657 117 2HB PRO 17 2HB PRO 17 -5.074 -0.573 -5.419 118 1HG PRO 17 1HG PRO 17 -6.771 0.890 -3.879 119 2HG PRO 17 2HG PRO 17 -7.363 0.211 -5.415 120 1HD PRO 17 1HD PRO 17 -7.855 -0.812 -2.582 121 2HD PRO 17 2HD PRO 17 -8.974 -0.724 -3.970 122 H CYS 18 H CYS 18 -5.557 -3.104 -2.413 123 HA CYS 18 HA CYS 18 -3.099 -4.632 -2.925 124 1HB CYS 18 1HB CYS 18 -5.014 -4.735 -0.504 125 2HB CYS 18 2HB CYS 18 -3.415 -5.491 -0.579 126 H LYS 19 H LYS 19 -6.423 -5.855 -2.160 127 HA LYS 19 HA LYS 19 -5.862 -8.663 -2.677 128 1HB LYS 19 1HB LYS 19 -7.819 -7.681 -1.378 129 2HB LYS 19 2HB LYS 19 -8.553 -7.158 -2.886 130 1HG LYS 19 2HG LYS 19 -8.703 -9.581 -3.630 131 2HG LYS 19 1HG LYS 19 -7.925 -10.087 -2.129 132 1HD LYS 19 1HD LYS 19 -9.825 -9.091 -0.800 133 2HD LYS 19 2HD LYS 19 -10.615 -8.555 -2.275 134 1HE LYS 19 1HE LYS 19 -10.019 -11.520 -1.584 135 2HE LYS 19 2HE LYS 19 -11.543 -10.701 -1.249 136 1HZ LYS 19 2HZ LYS 19 -11.837 -10.331 -3.636 137 2HZ LYS 19 3HZ LYS 19 -10.410 -11.092 -3.974 138 3HZ LYS 19 1HZ LYS 19 -11.662 -11.940 -3.310 139 H ASP 20 H ASP 20 -7.279 -6.248 -4.904 140 HA ASP 20 HA ASP 20 -7.587 -7.925 -7.240 141 1HB ASP 20 1HB ASP 20 -8.551 -5.585 -6.845 142 2HB ASP 20 2HB ASP 20 -6.970 -4.894 -7.152 143 H ALA 21 H ALA 21 -4.653 -6.093 -6.236 144 HA ALA 21 HA ALA 21 -2.983 -6.912 -8.555 145 1HB ALA 21 2HB ALA 21 -2.386 -4.926 -7.161 146 2HB ALA 21 3HB ALA 21 -2.136 -5.962 -5.733 147 3HB ALA 21 1HB ALA 21 -1.067 -6.112 -7.147 148 H GLY 22 H GLY 22 -3.262 -8.187 -5.218 149 1HA GLY 22 1HA GLY 22 -3.325 -10.824 -5.202 150 2HA GLY 22 2HA GLY 22 -1.767 -10.760 -6.015 151 H MET 23 H MET 23 -3.238 -9.089 -3.216 152 HA MET 23 HA MET 23 -0.984 -9.969 -1.367 153 1HB MET 23 1HB MET 23 -1.695 -6.996 -1.882 154 2HB MET 23 2HB MET 23 -0.622 -7.584 -0.626 155 1HG MET 23 1HG MET 23 0.854 -8.648 -2.491 156 2HG MET 23 2HG MET 23 -0.110 -7.704 -3.642 157 1HE MET 23 3HE MET 23 1.931 -6.411 -4.549 158 2HE MET 23 2HE MET 23 3.106 -5.516 -3.544 159 3HE MET 23 1HE MET 23 3.054 -7.303 -3.472 160 H ARG 24 H ARG 24 -1.395 -9.155 0.885 161 HA ARG 24 HA ARG 24 -4.072 -10.339 1.607 162 1HB ARG 24 1HB ARG 24 -1.654 -9.656 3.382 163 2HB ARG 24 2HB ARG 24 -3.153 -10.349 3.975 164 1HG ARG 24 1HG ARG 24 -2.860 -12.372 2.549 165 2HG ARG 24 2HG ARG 24 -1.370 -11.727 1.885 166 1HD ARG 24 1HD ARG 24 -1.794 -12.319 4.888 167 2HD ARG 24 2HD ARG 24 -1.095 -13.457 3.732 168 HE ARG 24 HE ARG 24 0.459 -11.003 3.543 169 1HH1 ARG 24 2HH2 ARG 24 -0.106 -13.632 5.870 170 2HH1 ARG 24 1HH2 ARG 24 1.573 -13.392 6.571 171 1HH2 ARG 24 1HH1 ARG 24 2.350 -10.820 4.420 172 2HH2 ARG 24 2HH1 ARG 24 2.866 -11.908 5.803 173 H PHE 25 H PHE 25 -2.335 -7.567 3.119 174 HA PHE 25 HA PHE 25 -5.065 -6.331 3.753 175 1HB PHE 25 1HB PHE 25 -2.373 -5.924 5.211 176 2HB PHE 25 2HB PHE 25 -3.906 -5.246 5.677 177 HD1 PHE 25 HD2 PHE 25 -5.841 -6.801 6.416 178 HD2 PHE 25 HD1 PHE 25 -1.804 -8.214 5.934 179 HE1 PHE 25 HE2 PHE 25 -6.359 -8.790 7.774 180 HE2 PHE 25 HE1 PHE 25 -2.340 -10.192 7.285 181 HZ PHE 25 HZ PHE 25 -4.616 -10.487 8.207 182 H GLY 26 H GLY 26 -5.026 -4.008 4.078 183 1HA GLY 26 2HA GLY 26 -3.285 -2.416 2.089 184 2HA GLY 26 1HA GLY 26 -5.035 -2.303 1.992 185 H LYS 27 H LYS 27 -2.214 -1.554 3.861 186 HA LYS 27 HA LYS 27 -3.802 0.305 5.735 187 1HB LYS 27 1HB LYS 27 -2.414 -1.580 6.789 188 2HB LYS 27 2HB LYS 27 -0.959 -0.837 6.175 189 1HG LYS 27 1HG LYS 27 -2.978 0.417 8.153 190 2HG LYS 27 2HG LYS 27 -1.506 -0.407 8.605 191 1HD LYS 27 1HD LYS 27 -1.710 2.291 7.158 192 2HD LYS 27 2HD LYS 27 -1.263 2.031 8.818 193 1HE LYS 27 1HE LYS 27 0.430 1.122 6.388 194 2HE LYS 27 2HE LYS 27 0.680 2.591 7.320 195 1HZ LYS 27 2HZ LYS 27 1.125 1.229 9.289 196 2HZ LYS 27 3HZ LYS 27 0.892 -0.162 8.428 197 3HZ LYS 27 1HZ LYS 27 2.153 0.837 8.054 198 H CYS 28 H CYS 28 -3.702 2.327 5.003 199 HA CYS 28 HA CYS 28 -1.572 3.113 3.007 200 1HB CYS 28 1HB CYS 28 -4.089 3.497 2.584 201 2HB CYS 28 2HB CYS 28 -3.991 4.853 3.716 202 H MET 29 H MET 29 -0.009 4.448 3.383 203 HA MET 29 HA MET 29 0.203 6.124 5.934 204 1HB MET 29 1HB MET 29 2.272 5.537 3.714 205 2HB MET 29 2HB MET 29 2.543 6.622 5.067 206 1HG MET 29 1HG MET 29 2.149 4.718 6.715 207 2HG MET 29 2HG MET 29 2.021 3.610 5.339 208 1HE MET 29 1HE MET 29 4.382 5.395 7.809 209 2HE MET 29 3HE MET 29 5.899 5.641 6.896 210 3HE MET 29 2HE MET 29 4.468 6.652 6.535 211 H ASN 30 H ASN 30 1.639 8.323 4.786 212 HA ASN 30 HA ASN 30 -0.696 10.047 4.430 213 1HB ASN 30 1HB ASN 30 2.296 10.716 4.076 214 2HB ASN 30 2HB ASN 30 1.010 11.902 4.024 215 1HD2 ASN 30 1HD2 ASN 30 2.271 10.836 7.692 216 2HD2 ASN 30 2HD2 ASN 30 3.070 10.207 6.158 217 H ARG 31 H ARG 31 -1.855 9.737 2.743 218 HA ARG 31 HA ARG 31 -2.714 9.611 0.585 219 1HB ARG 31 1HB ARG 31 -0.394 11.500 -0.154 220 2HB ARG 31 2HB ARG 31 -1.728 11.093 -1.225 221 1HG ARG 31 1HG ARG 31 -3.395 12.014 0.408 222 2HG ARG 31 2HG ARG 31 -2.077 12.497 1.482 223 1HD ARG 31 1HD ARG 31 -1.122 13.981 -0.337 224 2HD ARG 31 2HD ARG 31 -2.435 13.493 -1.425 225 HE ARG 31 HE ARG 31 -3.647 14.519 1.024 226 1HH1 ARG 31 2HH2 ARG 31 -1.808 15.746 -1.763 227 2HH1 ARG 31 1HH2 ARG 31 -2.588 17.395 -1.569 228 1HH2 ARG 31 1HH1 ARG 31 -4.473 16.434 1.149 229 2HH2 ARG 31 2HH1 ARG 31 -3.995 17.755 -0.031 230 H LYS 32 H LYS 32 -0.422 7.553 1.262 231 HA LYS 32 HA LYS 32 -0.271 6.448 -1.584 232 1HB LYS 32 1HB LYS 32 2.192 6.878 0.224 233 2HB LYS 32 2HB LYS 32 2.204 5.819 -1.173 234 1HG LYS 32 2HG LYS 32 1.550 8.817 -1.467 235 2HG LYS 32 1HG LYS 32 3.175 8.200 -1.366 236 1HD LYS 32 1HD LYS 32 2.817 8.480 -3.643 237 2HD LYS 32 2HD LYS 32 2.810 6.740 -3.397 238 1HE LYS 32 1HE LYS 32 0.314 6.675 -3.642 239 2HE LYS 32 2HE LYS 32 0.234 8.444 -3.677 240 1HZ LYS 32 3HZ LYS 32 1.608 6.744 -5.700 241 2HZ LYS 32 1HZ LYS 32 0.151 7.499 -5.893 242 3HZ LYS 32 2HZ LYS 32 1.531 8.394 -5.739 243 H CYS 33 H CYS 33 -0.905 4.466 -1.583 244 HA CYS 33 HA CYS 33 -1.534 2.853 0.721 245 1HB CYS 33 1HB CYS 33 -1.195 2.116 -2.251 246 2HB CYS 33 2HB CYS 33 -1.760 0.946 -1.050 247 H HIS 34 H HIS 34 -0.578 1.224 1.817 248 HA HIS 34 HA HIS 34 2.011 -0.045 0.758 249 1HB HIS 34 1HB HIS 34 1.460 0.766 3.680 250 2HB HIS 34 2HB HIS 34 2.606 -0.476 3.233 251 HD1 HIS 34 HD1 HIS 34 5.060 0.310 2.768 252 HD2 HIS 34 HD2 HIS 34 2.054 3.358 2.455 253 HE1 HIS 34 HE1 HIS 34 6.152 2.619 2.436 254 HE2 HIS 34 HE2 HIS 34 4.429 4.524 2.226 255 H CYS 35 H CYS 35 1.243 -1.827 -0.012 256 HA CYS 35 HA CYS 35 -0.944 -3.435 1.295 257 1HB CYS 35 1HB CYS 35 0.658 -3.885 -1.304 258 2HB CYS 35 2HB CYS 35 -0.632 -4.956 -0.713 259 H THR 36 H THR 36 -0.639 -5.368 2.333 260 HA THR 36 HA THR 36 2.150 -6.096 3.240 261 HB THR 36 HB THR 36 -0.564 -7.234 4.117 262 HG1 THR 36 HG1 THR 36 1.229 -5.396 5.317 263 1HG2 THR 36 3HG2 THR 36 2.230 -7.590 5.394 264 2HG2 THR 36 1HG2 THR 36 0.682 -8.118 6.104 265 3HG2 THR 36 2HG2 THR 36 1.273 -8.871 4.608 266 HA PRO 37 HA PRO 37 1.889 -8.816 -0.437 267 1HB PRO 37 1HB PRO 37 4.445 -9.917 -0.481 268 2HB PRO 37 2HB PRO 37 4.068 -8.239 -0.890 269 1HG PRO 37 2HG PRO 37 5.084 -9.319 1.784 270 2HG PRO 37 1HG PRO 37 5.697 -7.924 0.865 271 1HD PRO 37 1HD PRO 37 3.927 -7.631 2.974 272 2HD PRO 37 2HD PRO 37 3.862 -6.536 1.564 273 H LYS 38 H LYS 38 1.182 -10.774 -0.920 274 HA LYS 38 HA LYS 38 0.808 -12.823 1.255 275 1HB LYS 38 1HB LYS 38 -1.054 -12.047 -0.324 276 2HB LYS 38 2HB LYS 38 -0.246 -12.870 -1.644 277 1HG LYS 38 1HG LYS 38 -0.550 -15.078 -0.476 278 2HG LYS 38 2HG LYS 38 -1.126 -14.261 0.966 279 1HD LYS 38 1HD LYS 38 -3.046 -15.140 -0.049 280 2HD LYS 38 2HD LYS 38 -3.164 -13.414 -0.292 281 1HE LYS 38 1HE LYS 38 -2.138 -15.389 -2.464 282 2HE LYS 38 2HE LYS 38 -3.839 -14.996 -2.247 283 1HZ LYS 38 3HZ LYS 38 -3.342 -12.666 -2.704 284 2HZ LYS 38 1HZ LYS 38 -1.738 -13.005 -2.916 285 3HZ LYS 38 2HZ LYS 38 -2.859 -13.629 -3.956 No H/Q in entry = 285 Start of MODEL 4 Raw file had 289 H/Q atoms Start of MODEL 4 1 1H GLY 1 3H GLY 1 6.332 -3.536 4.322 2 2H GLY 1 1H GLY 1 4.914 -3.675 5.158 3 3H GLY 1 2H GLY 1 5.123 -4.503 3.741 4 1HA GLY 1 2HA GLY 1 3.657 -2.553 3.438 5 2HA GLY 1 1HA GLY 1 4.970 -1.535 4.022 6 H VAL 2 H VAL 2 3.689 -3.180 1.331 7 HA VAL 2 HA VAL 2 6.141 -2.734 -0.430 8 HB VAL 2 HB VAL 2 3.562 -4.295 -1.035 9 1HG1 VAL 2 1HG2 VAL 2 6.119 -3.996 -2.758 10 2HG1 VAL 2 2HG2 VAL 2 4.762 -5.100 -3.098 11 3HG1 VAL 2 3HG2 VAL 2 4.510 -3.350 -3.156 12 1HG2 VAL 2 1HG1 VAL 2 6.429 -5.326 -0.466 13 2HG2 VAL 2 2HG1 VAL 2 5.018 -5.527 0.596 14 3HG2 VAL 2 3HG1 VAL 2 5.050 -6.326 -0.982 15 HA PRO 3 HA PRO 3 3.663 1.101 -1.293 16 1HB PRO 3 1HB PRO 3 5.542 2.577 -2.704 17 2HB PRO 3 2HB PRO 3 5.560 2.333 -0.955 18 1HG PRO 3 2HG PRO 3 7.156 0.799 -3.061 19 2HG PRO 3 1HG PRO 3 7.747 1.501 -1.537 20 1HD PRO 3 2HD PRO 3 7.102 -1.177 -1.768 21 2HD PRO 3 1HD PRO 3 6.820 -0.292 -0.235 22 H ILE 4 H ILE 4 2.036 0.669 -2.615 23 HA ILE 4 HA ILE 4 2.473 0.292 -5.622 24 HB ILE 4 HB ILE 4 0.158 -0.377 -5.856 25 1HG1 ILE 4 2HG1 ILE 4 -0.185 -0.469 -2.797 26 2HG1 ILE 4 1HG1 ILE 4 -0.813 0.804 -3.830 27 1HG2 ILE 4 2HG2 ILE 4 1.947 -2.104 -5.549 28 2HG2 ILE 4 3HG2 ILE 4 1.590 -2.179 -3.808 29 3HG2 ILE 4 1HG2 ILE 4 0.368 -2.683 -5.000 30 1HD1 ILE 4 2HD1 ILE 4 -2.260 -0.807 -5.086 31 2HD1 ILE 4 3HD1 ILE 4 -1.705 -2.129 -4.024 32 3HD1 ILE 4 1HD1 ILE 4 -2.615 -0.763 -3.345 33 H ASN 5 H ASN 5 1.547 1.701 -7.031 34 HA ASN 5 HA ASN 5 1.330 4.518 -6.064 35 1HB ASN 5 1HB ASN 5 1.392 5.239 -8.349 36 2HB ASN 5 2HB ASN 5 2.674 4.110 -7.994 37 1HD2 ASN 5 1HD2 ASN 5 0.398 3.245 -11.180 38 2HD2 ASN 5 2HD2 ASN 5 0.290 4.838 -10.267 39 H VAL 6 H VAL 6 -0.500 4.459 -4.833 40 HA VAL 6 HA VAL 6 -3.136 4.893 -6.279 41 HB VAL 6 HB VAL 6 -2.827 2.881 -3.956 42 1HG1 VAL 6 3HG2 VAL 6 -4.940 4.225 -3.647 43 2HG1 VAL 6 1HG2 VAL 6 -5.453 3.813 -5.302 44 3HG1 VAL 6 2HG2 VAL 6 -5.290 2.545 -4.056 45 1HG2 VAL 6 1HG1 VAL 6 -3.812 2.412 -6.847 46 2HG2 VAL 6 2HG1 VAL 6 -2.301 1.795 -6.131 47 3HG2 VAL 6 3HG1 VAL 6 -3.851 1.212 -5.528 48 H SER 7 H SER 7 -3.618 6.852 -5.654 49 HA SER 7 HA SER 7 -2.413 8.138 -3.248 50 1HB SER 7 1HB SER 7 -3.455 10.240 -4.017 51 2HB SER 7 2HB SER 7 -2.520 9.445 -5.282 52 HG SER 7 HG SER 7 -4.523 10.198 -6.015 53 H CYS 8 H CYS 8 -3.255 8.056 -1.323 54 HA CYS 8 HA CYS 8 -6.041 7.035 -0.853 55 1HB CYS 8 1HB CYS 8 -3.789 7.696 1.166 56 2HB CYS 8 2HB CYS 8 -5.304 6.880 1.559 57 H THR 9 H THR 9 -7.503 7.806 0.497 58 HA THR 9 HA THR 9 -7.247 10.514 1.848 59 HB THR 9 HB THR 9 -8.487 11.019 -0.203 60 HG1 THR 9 HG1 THR 9 -10.085 11.017 2.123 61 1HG2 THR 9 3HG2 THR 9 -10.723 9.092 0.713 62 2HG2 THR 9 1HG2 THR 9 -10.824 10.274 -0.611 63 3HG2 THR 9 2HG2 THR 9 -9.711 8.898 -0.739 64 H GLY 10 H GLY 10 -6.620 8.189 2.972 65 1HA GLY 10 1HA GLY 10 -7.446 7.654 5.457 66 2HA GLY 10 2HA GLY 10 -8.974 7.227 4.688 67 H SER 11 H SER 11 -7.600 5.431 6.170 68 HA SER 11 HA SER 11 -5.912 3.556 4.657 69 1HB SER 11 1HB SER 11 -7.486 3.090 7.255 70 2HB SER 11 2HB SER 11 -6.362 1.933 6.537 71 HG SER 11 HG SER 11 -4.751 3.533 6.618 72 HA PRO 12 HA PRO 12 -9.946 0.728 3.893 73 1HB PRO 12 1HB PRO 12 -11.869 3.046 3.307 74 2HB PRO 12 2HB PRO 12 -12.239 1.403 3.877 75 1HG PRO 12 2HG PRO 12 -12.185 3.436 5.666 76 2HG PRO 12 1HG PRO 12 -11.402 1.896 6.104 77 1HD PRO 12 1HD PRO 12 -10.068 4.463 5.086 78 2HD PRO 12 2HD PRO 12 -9.567 3.388 6.424 79 H GLN 13 H GLN 13 -9.132 3.636 2.112 80 HA GLN 13 HA GLN 13 -10.011 2.945 -0.575 81 1HB GLN 13 1HB GLN 13 -7.770 4.755 0.540 82 2HB GLN 13 2HB GLN 13 -7.948 4.529 -1.180 83 1HG GLN 13 2HG GLN 13 -9.010 6.605 -0.401 84 2HG GLN 13 1HG GLN 13 -10.059 5.566 -1.321 85 1HE2 GLN 13 1HE2 GLN 13 -11.084 6.212 2.623 86 2HE2 GLN 13 2HE2 GLN 13 -9.326 6.392 2.111 87 H CYS 14 H CYS 14 -6.950 2.061 1.059 88 HA CYS 14 HA CYS 14 -5.740 0.786 -1.339 89 1HB CYS 14 1HB CYS 14 -5.002 0.565 1.650 90 2HB CYS 14 2HB CYS 14 -3.969 0.090 0.286 91 H ILE 15 H ILE 15 -8.089 -0.517 0.910 92 HA ILE 15 HA ILE 15 -7.223 -3.233 1.156 93 HB ILE 15 HB ILE 15 -10.075 -2.105 1.123 94 1HG1 ILE 15 1HG1 ILE 15 -8.666 -1.027 2.863 95 2HG1 ILE 15 2HG1 ILE 15 -10.023 -1.899 3.497 96 1HG2 ILE 15 3HG2 ILE 15 -9.214 -4.853 2.202 97 2HG2 ILE 15 1HG2 ILE 15 -10.796 -4.086 2.493 98 3HG2 ILE 15 2HG2 ILE 15 -10.319 -4.528 0.848 99 1HD1 ILE 15 3HD1 ILE 15 -7.113 -2.954 3.534 100 2HD1 ILE 15 1HD1 ILE 15 -7.954 -2.184 4.898 101 3HD1 ILE 15 2HD1 ILE 15 -8.510 -3.760 4.291 102 H LYS 16 H LYS 16 -9.665 -2.123 -1.344 103 HA LYS 16 HA LYS 16 -9.570 -4.696 -2.734 104 1HB LYS 16 2HB LYS 16 -10.742 -1.976 -3.545 105 2HB LYS 16 1HB LYS 16 -10.809 -3.374 -4.573 106 1HG LYS 16 1HG LYS 16 -12.084 -3.109 -1.797 107 2HG LYS 16 2HG LYS 16 -12.912 -3.045 -3.335 108 1HD LYS 16 1HD LYS 16 -11.584 -5.510 -2.061 109 2HD LYS 16 2HD LYS 16 -13.296 -5.205 -2.193 110 1HE LYS 16 1HE LYS 16 -11.411 -5.732 -4.593 111 2HE LYS 16 2HE LYS 16 -12.442 -6.928 -3.819 112 1HZ LYS 16 2HZ LYS 16 -14.393 -5.620 -4.473 113 2HZ LYS 16 3HZ LYS 16 -13.437 -4.493 -5.213 114 3HZ LYS 16 1HZ LYS 16 -13.491 -6.039 -5.793 115 HA PRO 17 HA PRO 17 -6.461 -2.679 -6.025 116 1HB PRO 17 1HB PRO 17 -5.033 -0.809 -4.057 117 2HB PRO 17 2HB PRO 17 -5.170 -0.686 -5.825 118 1HG PRO 17 2HG PRO 17 -6.797 0.823 -4.257 119 2HG PRO 17 1HG PRO 17 -7.486 0.016 -5.684 120 1HD PRO 17 2HD PRO 17 -7.662 -0.856 -2.755 121 2HD PRO 17 1HD PRO 17 -8.932 -0.845 -4.010 122 H CYS 18 H CYS 18 -5.372 -2.981 -2.607 123 HA CYS 18 HA CYS 18 -2.941 -4.559 -3.092 124 1HB CYS 18 1HB CYS 18 -4.795 -4.359 -0.630 125 2HB CYS 18 2HB CYS 18 -3.304 -5.298 -0.644 126 H LYS 19 H LYS 19 -6.264 -5.682 -2.215 127 HA LYS 19 HA LYS 19 -5.810 -8.531 -2.478 128 1HB LYS 19 1HB LYS 19 -7.769 -7.365 -1.361 129 2HB LYS 19 2HB LYS 19 -8.399 -6.910 -2.936 130 1HG LYS 19 2HG LYS 19 -8.660 -9.383 -3.505 131 2HG LYS 19 1HG LYS 19 -8.042 -9.800 -1.905 132 1HD LYS 19 1HD LYS 19 -9.962 -8.547 -0.835 133 2HD LYS 19 2HD LYS 19 -10.555 -8.074 -2.431 134 1HE LYS 19 1HE LYS 19 -10.898 -10.523 -3.033 135 2HE LYS 19 2HE LYS 19 -10.321 -10.996 -1.427 136 1HZ LYS 19 2HZ LYS 19 -12.709 -9.288 -1.953 137 2HZ LYS 19 3HZ LYS 19 -12.736 -10.881 -1.514 138 3HZ LYS 19 1HZ LYS 19 -12.176 -9.741 -0.457 139 H ASP 20 H ASP 20 -7.075 -6.295 -4.982 140 HA ASP 20 HA ASP 20 -7.322 -8.213 -7.144 141 1HB ASP 20 1HB ASP 20 -8.324 -5.861 -7.015 142 2HB ASP 20 2HB ASP 20 -6.741 -5.182 -7.345 143 H ALA 21 H ALA 21 -4.433 -6.290 -6.209 144 HA ALA 21 HA ALA 21 -2.693 -7.202 -8.429 145 1HB ALA 21 2HB ALA 21 -2.156 -5.163 -7.087 146 2HB ALA 21 3HB ALA 21 -1.939 -6.146 -5.619 147 3HB ALA 21 1HB ALA 21 -0.826 -6.335 -6.991 148 H GLY 22 H GLY 22 -3.028 -8.340 -5.049 149 1HA GLY 22 2HA GLY 22 -3.063 -11.003 -4.975 150 2HA GLY 22 1HA GLY 22 -1.453 -10.905 -5.681 151 H MET 23 H MET 23 -3.190 -9.218 -3.053 152 HA MET 23 HA MET 23 -0.976 -9.888 -1.054 153 1HB MET 23 1HB MET 23 -2.109 -7.044 -1.405 154 2HB MET 23 2HB MET 23 -0.825 -7.552 -0.323 155 1HG MET 23 1HG MET 23 -0.592 -7.463 -3.396 156 2HG MET 23 2HG MET 23 0.033 -6.268 -2.270 157 1HE MET 23 1HE MET 23 2.008 -7.409 -4.323 158 2HE MET 23 3HE MET 23 2.514 -6.347 -2.971 159 3HE MET 23 2HE MET 23 3.409 -7.859 -3.303 160 H ARG 24 H ARG 24 -1.586 -9.358 1.164 161 HA ARG 24 HA ARG 24 -4.347 -10.390 1.753 162 1HB ARG 24 1HB ARG 24 -2.337 -11.419 2.773 163 2HB ARG 24 2HB ARG 24 -1.900 -9.913 3.556 164 1HG ARG 24 1HG ARG 24 -3.958 -10.008 4.965 165 2HG ARG 24 2HG ARG 24 -4.515 -11.421 4.079 166 1HD ARG 24 2HD ARG 24 -3.586 -12.099 6.245 167 2HD ARG 24 1HD ARG 24 -2.623 -12.798 4.938 168 HE ARG 24 HE ARG 24 -1.193 -10.437 5.541 169 1HH1 ARG 24 2HH2 ARG 24 -2.248 -13.209 7.501 170 2HH1 ARG 24 1HH2 ARG 24 -0.800 -12.994 8.606 171 1HH2 ARG 24 1HH1 ARG 24 0.399 -10.269 6.875 172 2HH2 ARG 24 2HH1 ARG 24 0.597 -11.439 8.274 173 H PHE 25 H PHE 25 -2.506 -7.774 3.459 174 HA PHE 25 HA PHE 25 -5.148 -6.316 3.864 175 1HB PHE 25 1HB PHE 25 -2.470 -5.705 5.251 176 2HB PHE 25 2HB PHE 25 -4.034 -5.057 5.650 177 HD1 PHE 25 HD2 PHE 25 -5.947 -7.122 6.040 178 HD2 PHE 25 HD1 PHE 25 -1.729 -7.262 6.893 179 HE1 PHE 25 HE2 PHE 25 -6.328 -8.883 7.714 180 HE2 PHE 25 HE1 PHE 25 -2.134 -9.013 8.563 181 HZ PHE 25 HZ PHE 25 -4.427 -9.836 8.974 182 H GLY 26 H GLY 26 -5.138 -4.046 3.835 183 1HA GLY 26 1HA GLY 26 -3.222 -2.620 1.885 184 2HA GLY 26 2HA GLY 26 -4.960 -2.453 1.675 185 H LYS 27 H LYS 27 -2.224 -1.642 3.638 186 HA LYS 27 HA LYS 27 -3.917 0.116 5.525 187 1HB LYS 27 1HB LYS 27 -1.149 -1.167 5.977 188 2HB LYS 27 2HB LYS 27 -1.890 0.005 7.056 189 1HG LYS 27 1HG LYS 27 -3.832 -1.514 7.463 190 2HG LYS 27 2HG LYS 27 -3.158 -2.736 6.399 191 1HD LYS 27 1HD LYS 27 -1.748 -1.732 8.970 192 2HD LYS 27 2HD LYS 27 -2.862 -3.076 8.903 193 1HE LYS 27 1HE LYS 27 -0.772 -4.139 8.869 194 2HE LYS 27 2HE LYS 27 -1.323 -4.256 7.202 195 1HZ LYS 27 2HZ LYS 27 0.632 -2.252 8.248 196 2HZ LYS 27 3HZ LYS 27 1.003 -3.591 7.355 197 3HZ LYS 27 1HZ LYS 27 0.143 -2.358 6.673 198 H CYS 28 H CYS 28 -3.779 2.179 5.024 199 HA CYS 28 HA CYS 28 -1.672 3.077 3.074 200 1HB CYS 28 1HB CYS 28 -4.213 3.468 2.722 201 2HB CYS 28 2HB CYS 28 -4.045 4.835 3.836 202 H MET 29 H MET 29 -0.092 4.349 3.492 203 HA MET 29 HA MET 29 0.213 5.933 6.084 204 1HB MET 29 1HB MET 29 2.161 5.467 3.724 205 2HB MET 29 2HB MET 29 2.516 6.460 5.125 206 1HG MET 29 1HG MET 29 2.258 4.477 6.672 207 2HG MET 29 2HG MET 29 1.960 3.443 5.265 208 1HE MET 29 2HE MET 29 4.614 5.090 7.541 209 2HE MET 29 1HE MET 29 6.044 5.301 6.487 210 3HE MET 29 3HE MET 29 4.627 6.374 6.293 211 H ASN 30 H ASN 30 1.584 8.182 5.049 212 HA ASN 30 HA ASN 30 -0.737 9.934 4.691 213 1HB ASN 30 1HB ASN 30 2.270 10.578 4.464 214 2HB ASN 30 2HB ASN 30 1.006 11.790 4.379 215 1HD2 ASN 30 1HD2 ASN 30 0.427 11.784 7.940 216 2HD2 ASN 30 2HD2 ASN 30 -0.245 12.275 6.298 217 H ARG 31 H ARG 31 -1.842 9.683 2.950 218 HA ARG 31 HA ARG 31 -2.622 9.628 0.754 219 1HB ARG 31 1HB ARG 31 -0.227 11.454 0.107 220 2HB ARG 31 2HB ARG 31 -1.559 11.109 -0.990 221 1HG ARG 31 1HG ARG 31 -3.216 12.080 0.618 222 2HG ARG 31 2HG ARG 31 -1.906 12.481 1.735 223 1HD ARG 31 1HD ARG 31 -0.835 13.953 -0.028 224 2HD ARG 31 2HD ARG 31 -2.149 13.559 -1.154 225 HE ARG 31 HE ARG 31 -3.388 14.577 1.270 226 1HH1 ARG 31 2HH2 ARG 31 -1.322 15.807 -1.352 227 2HH1 ARG 31 1HH2 ARG 31 -2.005 17.495 -1.116 228 1HH2 ARG 31 1HH1 ARG 31 -4.093 16.535 1.449 229 2HH2 ARG 31 2HH1 ARG 31 -3.467 17.876 0.363 230 H LYS 32 H LYS 32 -0.455 7.504 1.518 231 HA LYS 32 HA LYS 32 0.020 6.500 -1.354 232 1HB LYS 32 1HB LYS 32 2.180 6.695 0.861 233 2HB LYS 32 2HB LYS 32 2.360 5.792 -0.643 234 1HG LYS 32 2HG LYS 32 2.094 7.898 -1.986 235 2HG LYS 32 1HG LYS 32 1.928 8.830 -0.497 236 1HD LYS 32 1HD LYS 32 4.246 8.016 0.243 237 2HD LYS 32 2HD LYS 32 4.389 7.149 -1.279 238 1HE LYS 32 1HE LYS 32 5.623 9.185 -1.561 239 2HE LYS 32 2HE LYS 32 4.175 9.365 -2.548 240 1HZ LYS 32 1HZ LYS 32 4.565 10.529 0.176 241 2HZ LYS 32 2HZ LYS 32 4.644 11.359 -1.250 242 3HZ LYS 32 3HZ LYS 32 3.207 10.720 -0.744 243 H CYS 33 H CYS 33 -0.753 4.535 -1.507 244 HA CYS 33 HA CYS 33 -1.532 2.800 0.707 245 1HB CYS 33 1HB CYS 33 -1.238 2.316 -2.319 246 2HB CYS 33 2HB CYS 33 -1.794 1.040 -1.220 247 H HIS 34 H HIS 34 -0.521 1.230 1.812 248 HA HIS 34 HA HIS 34 2.020 -0.079 0.679 249 1HB HIS 34 1HB HIS 34 1.550 0.919 3.556 250 2HB HIS 34 2HB HIS 34 2.694 -0.350 3.188 251 HD1 HIS 34 HD1 HIS 34 5.073 0.301 2.142 252 HD2 HIS 34 HD2 HIS 34 2.166 3.448 2.398 253 HE1 HIS 34 HE1 HIS 34 6.161 2.573 1.607 254 HE2 HIS 34 HE2 HIS 34 4.496 4.538 1.727 255 H CYS 35 H CYS 35 1.362 -1.990 0.114 256 HA CYS 35 HA CYS 35 -0.848 -3.483 1.471 257 1HB CYS 35 1HB CYS 35 1.014 -4.384 -0.825 258 2HB CYS 35 2HB CYS 35 -0.467 -5.192 -0.276 259 H THR 36 H THR 36 -0.661 -5.543 2.408 260 HA THR 36 HA THR 36 2.090 -6.361 3.521 261 HB THR 36 HB THR 36 -0.662 -6.972 4.725 262 HG1 THR 36 HG1 THR 36 1.456 -5.292 5.571 263 1HG2 THR 36 3HG2 THR 36 2.168 -7.589 5.806 264 2HG2 THR 36 1HG2 THR 36 0.640 -7.814 6.695 265 3HG2 THR 36 2HG2 THR 36 0.975 -8.797 5.256 266 HA PRO 37 HA PRO 37 1.061 -9.421 0.174 267 1HB PRO 37 1HB PRO 37 3.645 -10.715 1.239 268 2HB PRO 37 2HB PRO 37 3.125 -10.491 -0.448 269 1HG PRO 37 1HG PRO 37 4.917 -8.764 0.622 270 2HG PRO 37 2HG PRO 37 3.579 -8.112 -0.357 271 1HD PRO 37 1HD PRO 37 3.806 -8.180 2.702 272 2HD PRO 37 2HD PRO 37 3.232 -6.869 1.628 273 H LYS 38 H LYS 38 0.268 -11.460 -0.087 274 HA LYS 38 HA LYS 38 -0.614 -12.939 2.396 275 1HB LYS 38 1HB LYS 38 -2.094 -14.246 0.972 276 2HB LYS 38 2HB LYS 38 -2.365 -12.531 0.813 277 1HG LYS 38 1HG LYS 38 -1.241 -12.494 -1.429 278 2HG LYS 38 2HG LYS 38 -0.829 -14.193 -1.269 279 1HD LYS 38 1HD LYS 38 -2.718 -14.079 -2.714 280 2HD LYS 38 2HD LYS 38 -3.260 -14.823 -1.216 281 1HE LYS 38 1HE LYS 38 -4.303 -12.595 -0.507 282 2HE LYS 38 2HE LYS 38 -3.729 -11.862 -2.009 283 1HZ LYS 38 2HZ LYS 38 -5.093 -13.460 -3.246 284 2HZ LYS 38 3HZ LYS 38 -5.639 -14.138 -1.842 285 3HZ LYS 38 1HZ LYS 38 -6.019 -12.572 -2.205 No H/Q in entry = 285 Start of MODEL 5 Raw file had 289 H/Q atoms Start of MODEL 5 1 1H GLY 1 1H GLY 1 3.005 -1.995 4.236 2 2H GLY 1 2H GLY 1 2.367 -3.165 3.259 3 3H GLY 1 3H GLY 1 2.565 -3.453 4.875 4 1HA GLY 1 2HA GLY 1 4.972 -3.365 4.693 5 2HA GLY 1 1HA GLY 1 4.294 -4.627 3.670 6 H VAL 2 H VAL 2 4.566 -4.456 1.486 7 HA VAL 2 HA VAL 2 6.646 -2.642 0.488 8 HB VAL 2 HB VAL 2 6.422 -3.735 -1.730 9 1HG1 VAL 2 3HG2 VAL 2 8.003 -4.606 -0.021 10 2HG1 VAL 2 1HG2 VAL 2 6.752 -5.699 0.620 11 3HG1 VAL 2 2HG2 VAL 2 7.371 -5.915 -1.037 12 1HG2 VAL 2 2HG1 VAL 2 4.008 -4.413 -1.790 13 2HG2 VAL 2 3HG1 VAL 2 5.071 -5.807 -2.039 14 3HG2 VAL 2 1HG1 VAL 2 4.276 -5.569 -0.468 15 HA PRO 3 HA PRO 3 3.848 0.704 -0.841 16 1HB PRO 3 1HB PRO 3 6.045 1.504 -2.813 17 2HB PRO 3 2HB PRO 3 5.211 2.485 -1.596 18 1HG PRO 3 1HG PRO 3 7.762 1.562 -1.196 19 2HG PRO 3 2HG PRO 3 6.615 1.653 0.153 20 1HD PRO 3 1HD PRO 3 7.462 -0.821 -1.416 21 2HD PRO 3 2HD PRO 3 7.136 -0.606 0.332 22 H ILE 4 H ILE 4 2.343 1.099 -2.335 23 HA ILE 4 HA ILE 4 2.725 0.310 -5.243 24 HB ILE 4 HB ILE 4 0.468 -0.384 -5.631 25 1HG1 ILE 4 2HG1 ILE 4 -0.177 -0.550 -2.630 26 2HG1 ILE 4 1HG1 ILE 4 -0.645 0.797 -3.649 27 1HG2 ILE 4 2HG2 ILE 4 2.199 -2.130 -5.185 28 2HG2 ILE 4 3HG2 ILE 4 1.696 -2.210 -3.479 29 3HG2 ILE 4 1HG2 ILE 4 0.571 -2.694 -4.770 30 1HD1 ILE 4 2HD1 ILE 4 -2.011 -0.645 -5.141 31 2HD1 ILE 4 3HD1 ILE 4 -1.612 -2.072 -4.152 32 3HD1 ILE 4 1HD1 ILE 4 -2.541 -0.729 -3.446 33 H ASN 5 H ASN 5 1.911 1.783 -6.666 34 HA ASN 5 HA ASN 5 1.568 4.542 -5.559 35 1HB ASN 5 1HB ASN 5 1.834 5.387 -7.802 36 2HB ASN 5 2HB ASN 5 3.126 4.314 -7.324 37 1HD2 ASN 5 1HD2 ASN 5 2.545 2.056 -10.082 38 2HD2 ASN 5 2HD2 ASN 5 3.390 2.287 -8.464 39 H VAL 6 H VAL 6 -0.374 4.484 -4.559 40 HA VAL 6 HA VAL 6 -2.831 4.929 -6.290 41 HB VAL 6 HB VAL 6 -2.788 2.890 -3.969 42 1HG1 VAL 6 3HG2 VAL 6 -4.903 4.235 -3.829 43 2HG1 VAL 6 1HG2 VAL 6 -5.253 3.895 -5.543 44 3HG1 VAL 6 2HG2 VAL 6 -5.238 2.580 -4.339 45 1HG2 VAL 6 1HG1 VAL 6 -3.480 2.479 -6.952 46 2HG2 VAL 6 2HG1 VAL 6 -2.059 1.829 -6.096 47 3HG2 VAL 6 3HG1 VAL 6 -3.673 1.257 -5.669 48 H SER 7 H SER 7 -3.508 6.848 -5.693 49 HA SER 7 HA SER 7 -2.484 8.214 -3.271 50 1HB SER 7 1HB SER 7 -3.601 10.243 -4.103 51 2HB SER 7 2HB SER 7 -2.609 9.468 -5.337 52 HG SER 7 HG SER 7 -5.426 9.218 -5.056 53 H CYS 8 H CYS 8 -3.364 8.156 -1.357 54 HA CYS 8 HA CYS 8 -6.213 7.199 -0.934 55 1HB CYS 8 1HB CYS 8 -3.950 7.638 1.136 56 2HB CYS 8 2HB CYS 8 -5.495 6.852 1.442 57 H THR 9 H THR 9 -7.561 7.983 0.532 58 HA THR 9 HA THR 9 -7.277 10.833 1.614 59 HB THR 9 HB THR 9 -9.208 10.690 0.119 60 HG1 THR 9 HG1 THR 9 -10.626 11.566 1.618 61 1HG2 THR 9 3HG2 THR 9 -10.519 8.706 2.092 62 2HG2 THR 9 1HG2 THR 9 -11.323 9.552 0.750 63 3HG2 THR 9 2HG2 THR 9 -10.061 8.355 0.404 64 H GLY 10 H GLY 10 -8.093 7.447 2.396 65 1HA GLY 10 2HA GLY 10 -6.895 7.785 5.125 66 2HA GLY 10 1HA GLY 10 -8.584 7.253 5.152 67 H SER 11 H SER 11 -7.544 5.393 6.200 68 HA SER 11 HA SER 11 -5.847 3.473 4.732 69 1HB SER 11 1HB SER 11 -7.488 3.045 7.294 70 2HB SER 11 2HB SER 11 -6.387 1.859 6.591 71 HG SER 11 HG SER 11 -4.729 3.411 6.712 72 HA PRO 12 HA PRO 12 -9.955 0.808 3.855 73 1HB PRO 12 1HB PRO 12 -11.790 3.196 3.269 74 2HB PRO 12 2HB PRO 12 -12.226 1.559 3.805 75 1HG PRO 12 1HG PRO 12 -12.134 3.555 5.631 76 2HG PRO 12 2HG PRO 12 -11.409 1.983 6.053 77 1HD PRO 12 2HD PRO 12 -9.977 4.526 5.104 78 2HD PRO 12 1HD PRO 12 -9.531 3.409 6.427 79 H GLN 13 H GLN 13 -8.971 3.688 2.075 80 HA GLN 13 HA GLN 13 -9.907 3.006 -0.594 81 1HB GLN 13 1HB GLN 13 -7.363 4.560 0.229 82 2HB GLN 13 2HB GLN 13 -7.982 4.478 -1.411 83 1HG GLN 13 1HG GLN 13 -9.477 5.739 0.961 84 2HG GLN 13 2HG GLN 13 -8.539 6.597 -0.235 85 1HE2 GLN 13 1HE2 GLN 13 -11.189 6.470 -2.698 86 2HE2 GLN 13 2HE2 GLN 13 -9.399 6.795 -2.412 87 H CYS 14 H CYS 14 -6.853 2.011 0.990 88 HA CYS 14 HA CYS 14 -5.749 0.684 -1.418 89 1HB CYS 14 1HB CYS 14 -4.931 0.403 1.542 90 2HB CYS 14 2HB CYS 14 -3.936 -0.014 0.130 91 H ILE 15 H ILE 15 -8.106 -0.552 0.842 92 HA ILE 15 HA ILE 15 -7.313 -3.298 1.078 93 HB ILE 15 HB ILE 15 -10.148 -2.121 1.059 94 1HG1 ILE 15 1HG1 ILE 15 -8.755 -0.988 2.760 95 2HG1 ILE 15 2HG1 ILE 15 -10.086 -1.869 3.434 96 1HG2 ILE 15 3HG2 ILE 15 -9.276 -4.837 2.214 97 2HG2 ILE 15 1HG2 ILE 15 -10.860 -4.067 2.481 98 3HG2 ILE 15 2HG2 ILE 15 -10.382 -4.558 0.851 99 1HD1 ILE 15 3HD1 ILE 15 -7.154 -2.858 3.458 100 2HD1 ILE 15 1HD1 ILE 15 -7.999 -2.082 4.816 101 3HD1 ILE 15 2HD1 ILE 15 -8.521 -3.684 4.245 102 H LYS 16 H LYS 16 -9.657 -2.036 -1.403 103 HA LYS 16 HA LYS 16 -9.746 -4.603 -2.836 104 1HB LYS 16 2HB LYS 16 -11.588 -2.985 -2.884 105 2HB LYS 16 1HB LYS 16 -10.682 -1.845 -3.834 106 1HG LYS 16 1HG LYS 16 -11.276 -4.730 -4.783 107 2HG LYS 16 2HG LYS 16 -12.434 -3.423 -4.957 108 1HD LYS 16 1HD LYS 16 -10.833 -2.109 -6.371 109 2HD LYS 16 2HD LYS 16 -9.628 -3.388 -6.235 110 1HE LYS 16 1HE LYS 16 -11.198 -5.028 -7.349 111 2HE LYS 16 2HE LYS 16 -12.422 -3.758 -7.500 112 1HZ LYS 16 1HZ LYS 16 -10.850 -2.492 -8.875 113 2HZ LYS 16 2HZ LYS 16 -9.710 -3.678 -8.734 114 3HZ LYS 16 3HZ LYS 16 -11.127 -3.986 -9.525 115 HA PRO 17 HA PRO 17 -6.351 -2.726 -6.004 116 1HB PRO 17 1HB PRO 17 -4.963 -0.970 -3.898 117 2HB PRO 17 2HB PRO 17 -4.942 -0.814 -5.669 118 1HG PRO 17 2HG PRO 17 -6.609 0.757 -4.210 119 2HG PRO 17 1HG PRO 17 -7.219 0.013 -5.707 120 1HD PRO 17 2HD PRO 17 -7.714 -0.862 -2.824 121 2HD PRO 17 1HD PRO 17 -8.843 -0.807 -4.205 122 H CYS 18 H CYS 18 -5.476 -3.179 -2.548 123 HA CYS 18 HA CYS 18 -3.044 -4.771 -2.989 124 1HB CYS 18 1HB CYS 18 -4.943 -4.667 -0.557 125 2HB CYS 18 2HB CYS 18 -3.377 -5.488 -0.581 126 H LYS 19 H LYS 19 -6.380 -5.900 -2.137 127 HA LYS 19 HA LYS 19 -5.846 -8.742 -2.488 128 1HB LYS 19 2HB LYS 19 -7.775 -7.668 -1.220 129 2HB LYS 19 1HB LYS 19 -8.532 -7.236 -2.744 130 1HG LYS 19 2HG LYS 19 -8.711 -9.699 -3.333 131 2HG LYS 19 1HG LYS 19 -7.890 -10.115 -1.829 132 1HD LYS 19 1HD LYS 19 -9.788 -9.028 -0.509 133 2HD LYS 19 2HD LYS 19 -10.570 -8.597 -2.023 134 1HE LYS 19 1HE LYS 19 -11.705 -10.553 -1.227 135 2HE LYS 19 2HE LYS 19 -10.770 -11.072 -2.627 136 1HZ LYS 19 1HZ LYS 19 -9.977 -11.462 0.228 137 2HZ LYS 19 2HZ LYS 19 -10.569 -12.628 -0.783 138 3HZ LYS 19 3HZ LYS 19 -9.087 -11.959 -1.072 139 H ASP 20 H ASP 20 -7.271 -6.437 -4.828 140 HA ASP 20 HA ASP 20 -7.624 -8.228 -7.072 141 1HB ASP 20 1HB ASP 20 -8.551 -5.861 -6.801 142 2HB ASP 20 2HB ASP 20 -6.962 -5.207 -7.146 143 H ALA 21 H ALA 21 -4.654 -6.390 -6.182 144 HA ALA 21 HA ALA 21 -3.006 -7.347 -8.459 145 1HB ALA 21 2HB ALA 21 -2.363 -5.318 -7.149 146 2HB ALA 21 3HB ALA 21 -2.132 -6.297 -5.679 147 3HB ALA 21 1HB ALA 21 -1.069 -6.530 -7.085 148 H GLY 22 H GLY 22 -3.306 -8.471 -5.069 149 1HA GLY 22 1HA GLY 22 -3.480 -11.090 -4.928 150 2HA GLY 22 2HA GLY 22 -1.939 -11.142 -5.776 151 H MET 23 H MET 23 -3.275 -9.286 -3.019 152 HA MET 23 HA MET 23 -0.950 -10.127 -1.231 153 1HB MET 23 1HB MET 23 -1.709 -7.186 -1.825 154 2HB MET 23 2HB MET 23 -0.595 -7.712 -0.579 155 1HG MET 23 1HG MET 23 0.843 -8.851 -2.402 156 2HG MET 23 2HG MET 23 -0.169 -8.019 -3.599 157 1HE MET 23 3HE MET 23 1.996 -6.949 -4.580 158 2HE MET 23 2HE MET 23 3.094 -5.861 -3.682 159 3HE MET 23 1HE MET 23 3.085 -7.613 -3.317 160 H ARG 24 H ARG 24 -1.249 -9.197 1.000 161 HA ARG 24 HA ARG 24 -3.748 -10.541 1.957 162 1HB ARG 24 1HB ARG 24 -1.460 -9.389 3.663 163 2HB ARG 24 2HB ARG 24 -2.785 -10.393 4.230 164 1HG ARG 24 2HG ARG 24 -1.947 -12.286 2.731 165 2HG ARG 24 1HG ARG 24 -0.585 -11.257 2.273 166 1HD ARG 24 2HD ARG 24 0.083 -11.082 4.732 167 2HD ARG 24 1HD ARG 24 -1.206 -12.198 5.160 168 HE ARG 24 HE ARG 24 1.404 -12.850 3.799 169 1HH1 ARG 24 2HH2 ARG 24 -1.833 -14.122 4.545 170 2HH1 ARG 24 1HH2 ARG 24 -1.241 -15.832 4.249 171 1HH2 ARG 24 1HH1 ARG 24 1.965 -14.830 3.488 172 2HH2 ARG 24 2HH1 ARG 24 0.766 -16.204 3.692 173 H PHE 25 H PHE 25 -2.252 -7.410 2.955 174 HA PHE 25 HA PHE 25 -5.062 -6.360 3.637 175 1HB PHE 25 1HB PHE 25 -2.446 -5.782 5.180 176 2HB PHE 25 2HB PHE 25 -4.026 -5.159 5.564 177 HD1 PHE 25 HD2 PHE 25 -5.930 -6.807 6.239 178 HD2 PHE 25 HD1 PHE 25 -1.788 -7.964 6.088 179 HE1 PHE 25 HE2 PHE 25 -6.409 -8.755 7.667 180 HE2 PHE 25 HE1 PHE 25 -2.285 -9.904 7.511 181 HZ PHE 25 HZ PHE 25 -4.592 -10.306 8.303 182 H GLY 26 H GLY 26 -5.176 -4.068 3.821 183 1HA GLY 26 2HA GLY 26 -3.414 -2.473 1.839 184 2HA GLY 26 1HA GLY 26 -5.162 -2.330 1.832 185 H LYS 27 H LYS 27 -2.239 -1.619 3.560 186 HA LYS 27 HA LYS 27 -3.746 0.139 5.594 187 1HB LYS 27 1HB LYS 27 -0.905 -1.030 5.821 188 2HB LYS 27 2HB LYS 27 -1.655 0.049 6.972 189 1HG LYS 27 1HG LYS 27 -2.508 -2.826 6.322 190 2HG LYS 27 2HG LYS 27 -1.687 -2.284 7.766 191 1HD LYS 27 1HD LYS 27 -4.601 -1.577 6.991 192 2HD LYS 27 2HD LYS 27 -4.090 -2.827 8.095 193 1HE LYS 27 1HE LYS 27 -4.758 -1.114 9.547 194 2HE LYS 27 2HE LYS 27 -3.002 -1.011 9.596 195 1HZ LYS 27 3HZ LYS 27 -4.805 0.745 7.986 196 2HZ LYS 27 1HZ LYS 27 -4.030 1.168 9.382 197 3HZ LYS 27 2HZ LYS 27 -3.157 0.865 8.013 198 H CYS 28 H CYS 28 -3.748 2.175 4.977 199 HA CYS 28 HA CYS 28 -1.674 3.155 3.001 200 1HB CYS 28 1HB CYS 28 -4.271 3.392 2.634 201 2HB CYS 28 2HB CYS 28 -4.141 4.812 3.676 202 H MET 29 H MET 29 -0.148 4.473 3.512 203 HA MET 29 HA MET 29 -0.069 6.088 6.101 204 1HB MET 29 1HB MET 29 2.040 5.707 3.872 205 2HB MET 29 2HB MET 29 2.266 6.705 5.300 206 1HG MET 29 1HG MET 29 2.006 4.720 6.818 207 2HG MET 29 2HG MET 29 1.820 3.669 5.398 208 1HE MET 29 1HE MET 29 4.033 2.766 7.244 209 2HE MET 29 3HE MET 29 3.880 2.115 5.581 210 3HE MET 29 2HE MET 29 5.472 2.659 6.185 211 H ASN 30 H ASN 30 1.262 8.390 5.145 212 HA ASN 30 HA ASN 30 -1.110 10.034 4.661 213 1HB ASN 30 1HB ASN 30 1.871 10.832 4.574 214 2HB ASN 30 2HB ASN 30 0.543 11.968 4.448 215 1HD2 ASN 30 1HD2 ASN 30 1.549 10.845 8.177 216 2HD2 ASN 30 2HD2 ASN 30 2.502 10.307 6.696 217 H ARG 31 H ARG 31 -2.112 9.752 2.873 218 HA ARG 31 HA ARG 31 -2.787 9.711 0.649 219 1HB ARG 31 1HB ARG 31 -0.381 11.544 0.082 220 2HB ARG 31 2HB ARG 31 -1.695 11.218 -1.038 221 1HG ARG 31 1HG ARG 31 -3.365 12.190 0.552 222 2HG ARG 31 2HG ARG 31 -2.082 12.607 1.678 223 1HD ARG 31 1HD ARG 31 -2.341 13.684 -1.220 224 2HD ARG 31 2HD ARG 31 -2.866 14.515 0.224 225 HE ARG 31 HE ARG 31 -0.557 14.908 0.957 226 1HH1 ARG 31 2HH2 ARG 31 -0.690 13.383 -2.256 227 2HH1 ARG 31 1HH2 ARG 31 1.039 13.905 -2.584 228 1HH2 ARG 31 1HH1 ARG 31 1.394 15.443 0.473 229 2HH2 ARG 31 2HH1 ARG 31 2.135 14.991 -1.143 230 H LYS 32 H LYS 32 -0.552 7.631 1.479 231 HA LYS 32 HA LYS 32 -0.087 6.624 -1.386 232 1HB LYS 32 1HB LYS 32 2.130 6.937 0.748 233 2HB LYS 32 2HB LYS 32 2.302 5.987 -0.714 234 1HG LYS 32 1HG LYS 32 1.870 9.020 -0.604 235 2HG LYS 32 2HG LYS 32 3.384 8.199 -0.893 236 1HD LYS 32 1HD LYS 32 0.946 8.181 -2.782 237 2HD LYS 32 2HD LYS 32 2.403 9.143 -2.959 238 1HE LYS 32 1HE LYS 32 3.781 7.004 -3.214 239 2HE LYS 32 2HE LYS 32 2.293 6.052 -3.099 240 1HZ LYS 32 3HZ LYS 32 1.461 7.213 -5.074 241 2HZ LYS 32 1HZ LYS 32 2.849 8.100 -5.188 242 3HZ LYS 32 2HZ LYS 32 2.896 6.462 -5.398 243 H CYS 33 H CYS 33 -0.788 4.666 -1.532 244 HA CYS 33 HA CYS 33 -1.513 2.900 0.662 245 1HB CYS 33 1HB CYS 33 -1.213 2.462 -2.366 246 2HB CYS 33 2HB CYS 33 -1.695 1.137 -1.293 247 H HIS 34 H HIS 34 -0.578 1.213 1.649 248 HA HIS 34 HA HIS 34 2.004 -0.017 0.533 249 1HB HIS 34 1HB HIS 34 1.508 0.653 3.506 250 2HB HIS 34 2HB HIS 34 2.774 -0.402 2.911 251 HD1 HIS 34 HD1 HIS 34 5.021 0.728 1.935 252 HD2 HIS 34 HD2 HIS 34 1.746 3.365 2.795 253 HE1 HIS 34 HE1 HIS 34 5.777 3.189 1.774 254 HE2 HIS 34 HE2 HIS 34 3.878 4.859 2.252 255 H CYS 35 H CYS 35 1.308 -1.870 -0.160 256 HA CYS 35 HA CYS 35 -0.876 -3.460 1.173 257 1HB CYS 35 1HB CYS 35 0.795 -4.030 -1.359 258 2HB CYS 35 2HB CYS 35 -0.518 -5.062 -0.750 259 H THR 36 H THR 36 -0.564 -5.342 2.307 260 HA THR 36 HA THR 36 2.222 -6.032 3.266 261 HB THR 36 HB THR 36 -0.507 -7.149 4.138 262 HG1 THR 36 HG1 THR 36 -0.078 -5.867 5.942 263 1HG2 THR 36 3HG2 THR 36 2.273 -7.502 5.450 264 2HG2 THR 36 1HG2 THR 36 0.715 -8.006 6.152 265 3HG2 THR 36 2HG2 THR 36 1.315 -8.795 4.679 266 HA PRO 37 HA PRO 37 1.978 -8.821 -0.367 267 1HB PRO 37 1HB PRO 37 4.532 -9.945 -0.369 268 2HB PRO 37 2HB PRO 37 4.165 -8.277 -0.822 269 1HG PRO 37 2HG PRO 37 5.157 -9.294 1.886 270 2HG PRO 37 1HG PRO 37 5.784 -7.926 0.937 271 1HD PRO 37 1HD PRO 37 4.007 -7.562 3.024 272 2HD PRO 37 2HD PRO 37 3.948 -6.510 1.581 273 H LYS 38 H LYS 38 1.403 -10.824 -0.893 274 HA LYS 38 HA LYS 38 1.086 -12.908 1.314 275 1HB LYS 38 1HB LYS 38 -0.934 -12.009 0.058 276 2HB LYS 38 2HB LYS 38 -0.332 -12.745 -1.421 277 1HG LYS 38 1HG LYS 38 -0.506 -15.025 -0.324 278 2HG LYS 38 2HG LYS 38 -1.000 -14.262 1.189 279 1HD LYS 38 1HD LYS 38 -3.049 -13.277 -0.007 280 2HD LYS 38 2HD LYS 38 -2.543 -14.094 -1.477 281 1HE LYS 38 1HE LYS 38 -4.261 -15.463 -0.513 282 2HE LYS 38 2HE LYS 38 -2.757 -16.351 -0.282 283 1HZ LYS 38 3HZ LYS 38 -4.131 -14.703 1.797 284 2HZ LYS 38 1HZ LYS 38 -4.117 -16.353 1.720 285 3HZ LYS 38 2HZ LYS 38 -2.720 -15.530 2.033 No H/Q in entry = 285 Start of MODEL 6 Raw file had 289 H/Q atoms Start of MODEL 6 1 1H GLY 1 2H GLY 1 5.851 -4.506 4.074 2 2H GLY 1 3H GLY 1 4.521 -4.131 4.981 3 3H GLY 1 1H GLY 1 4.338 -4.765 3.467 4 1HA GLY 1 1HA GLY 1 3.864 -2.364 3.477 5 2HA GLY 1 2HA GLY 1 5.482 -2.088 4.115 6 H VAL 2 H VAL 2 3.630 -2.894 1.324 7 HA VAL 2 HA VAL 2 6.104 -2.845 -0.507 8 HB VAL 2 HB VAL 2 3.476 -4.387 -0.921 9 1HG1 VAL 2 1HG2 VAL 2 5.930 -4.193 -2.799 10 2HG1 VAL 2 2HG2 VAL 2 4.539 -5.288 -3.014 11 3HG1 VAL 2 3HG2 VAL 2 4.308 -3.539 -3.128 12 1HG2 VAL 2 1HG1 VAL 2 6.362 -5.436 -0.484 13 2HG2 VAL 2 2HG1 VAL 2 5.020 -5.568 0.674 14 3HG2 VAL 2 3HG1 VAL 2 4.937 -6.435 -0.864 15 HA PRO 3 HA PRO 3 3.626 1.010 -1.288 16 1HB PRO 3 1HB PRO 3 5.523 2.506 -2.675 17 2HB PRO 3 2HB PRO 3 5.486 2.277 -0.927 18 1HG PRO 3 2HG PRO 3 7.170 0.757 -2.967 19 2HG PRO 3 1HG PRO 3 7.695 1.458 -1.418 20 1HD PRO 3 1HD PRO 3 7.099 -1.222 -1.684 21 2HD PRO 3 2HD PRO 3 6.737 -0.357 -0.158 22 H ILE 4 H ILE 4 2.023 0.559 -2.619 23 HA ILE 4 HA ILE 4 2.458 0.250 -5.630 24 HB ILE 4 HB ILE 4 0.103 -0.316 -5.863 25 1HG1 ILE 4 2HG1 ILE 4 -0.202 -0.506 -2.804 26 2HG1 ILE 4 1HG1 ILE 4 -0.783 0.839 -3.768 27 1HG2 ILE 4 2HG2 ILE 4 1.829 -2.116 -5.637 28 2HG2 ILE 4 3HG2 ILE 4 1.501 -2.226 -3.891 29 3HG2 ILE 4 1HG2 ILE 4 0.239 -2.653 -5.072 30 1HD1 ILE 4 2HD1 ILE 4 -2.322 -0.640 -5.072 31 2HD1 ILE 4 3HD1 ILE 4 -1.810 -2.040 -4.092 32 3HD1 ILE 4 1HD1 ILE 4 -2.648 -0.675 -3.324 33 H ASN 5 H ASN 5 1.631 1.738 -7.009 34 HA ASN 5 HA ASN 5 1.447 4.531 -5.958 35 1HB ASN 5 1HB ASN 5 1.600 5.319 -8.217 36 2HB ASN 5 2HB ASN 5 2.850 4.159 -7.847 37 1HD2 ASN 5 1HD2 ASN 5 0.678 3.423 -11.139 38 2HD2 ASN 5 2HD2 ASN 5 0.556 4.989 -10.180 39 H VAL 6 H VAL 6 -0.425 4.447 -4.784 40 HA VAL 6 HA VAL 6 -2.987 5.037 -6.302 41 HB VAL 6 HB VAL 6 -2.850 2.908 -4.063 42 1HG1 VAL 6 3HG2 VAL 6 -4.907 4.319 -3.754 43 2HG1 VAL 6 1HG2 VAL 6 -5.376 4.035 -5.449 44 3HG1 VAL 6 2HG2 VAL 6 -5.326 2.688 -4.283 45 1HG2 VAL 6 1HG1 VAL 6 -3.737 2.623 -7.010 46 2HG2 VAL 6 2HG1 VAL 6 -2.289 1.900 -6.265 47 3HG2 VAL 6 3HG1 VAL 6 -3.892 1.363 -5.757 48 H SER 7 H SER 7 -3.405 6.989 -5.612 49 HA SER 7 HA SER 7 -2.283 8.108 -3.081 50 1HB SER 7 1HB SER 7 -3.185 10.279 -3.785 51 2HB SER 7 2HB SER 7 -2.235 9.515 -5.058 52 HG SER 7 HG SER 7 -4.172 10.401 -5.822 53 H CYS 8 H CYS 8 -3.254 8.030 -1.191 54 HA CYS 8 HA CYS 8 -5.991 6.842 -0.978 55 1HB CYS 8 1HB CYS 8 -4.230 7.685 1.405 56 2HB CYS 8 2HB CYS 8 -5.566 6.528 1.384 57 H THR 9 H THR 9 -7.649 7.501 0.230 58 HA THR 9 HA THR 9 -7.721 10.211 1.586 59 HB THR 9 HB THR 9 -8.747 10.756 -0.521 60 HG1 THR 9 HG1 THR 9 -10.634 10.441 1.553 61 1HG2 THR 9 2HG2 THR 9 -9.694 8.586 -1.362 62 2HG2 THR 9 3HG2 THR 9 -10.933 8.624 -0.083 63 3HG2 THR 9 1HG2 THR 9 -10.907 9.883 -1.336 64 H GLY 10 H GLY 10 -7.057 8.503 3.087 65 1HA GLY 10 2HA GLY 10 -7.984 7.605 5.275 66 2HA GLY 10 1HA GLY 10 -9.413 7.034 4.430 67 H SER 11 H SER 11 -7.577 5.538 6.037 68 HA SER 11 HA SER 11 -5.847 3.754 4.495 69 1HB SER 11 1HB SER 11 -5.684 4.064 6.959 70 2HB SER 11 2HB SER 11 -7.193 3.181 7.200 71 HG SER 11 HG SER 11 -6.208 1.406 6.128 72 HA PRO 12 HA PRO 12 -9.605 0.523 4.065 73 1HB PRO 12 1HB PRO 12 -11.818 2.607 3.659 74 2HB PRO 12 2HB PRO 12 -11.949 0.940 4.261 75 1HG PRO 12 1HG PRO 12 -11.970 2.987 6.035 76 2HG PRO 12 2HG PRO 12 -10.991 1.547 6.407 77 1HD PRO 12 1HD PRO 12 -10.033 4.231 5.270 78 2HD PRO 12 2HD PRO 12 -9.316 3.240 6.572 79 H GLN 13 H GLN 13 -9.242 3.512 2.243 80 HA GLN 13 HA GLN 13 -10.219 2.683 -0.373 81 1HB GLN 13 1HB GLN 13 -7.910 4.623 0.318 82 2HB GLN 13 2HB GLN 13 -8.618 4.458 -1.274 83 1HG GLN 13 2HG GLN 13 -10.098 5.468 1.222 84 2HG GLN 13 1HG GLN 13 -9.442 6.452 -0.059 85 1HE2 GLN 13 1HE2 GLN 13 -12.251 5.788 -2.266 86 2HE2 GLN 13 2HE2 GLN 13 -10.503 6.362 -2.196 87 H CYS 14 H CYS 14 -7.009 2.097 1.084 88 HA CYS 14 HA CYS 14 -5.780 0.924 -1.344 89 1HB CYS 14 1HB CYS 14 -5.009 0.683 1.639 90 2HB CYS 14 2HB CYS 14 -3.970 0.250 0.270 91 H ILE 15 H ILE 15 -7.990 -0.569 0.947 92 HA ILE 15 HA ILE 15 -6.895 -3.246 0.987 93 HB ILE 15 HB ILE 15 -9.802 -2.416 1.467 94 1HG1 ILE 15 2HG1 ILE 15 -7.488 -2.834 3.479 95 2HG1 ILE 15 1HG1 ILE 15 -8.107 -1.274 2.984 96 1HG2 ILE 15 2HG2 ILE 15 -9.640 -4.901 1.059 97 2HG2 ILE 15 3HG2 ILE 15 -8.369 -5.036 2.297 98 3HG2 ILE 15 1HG2 ILE 15 -10.032 -4.575 2.742 99 1HD1 ILE 15 2HD1 ILE 15 -10.381 -1.832 3.966 100 2HD1 ILE 15 3HD1 ILE 15 -9.679 -3.337 4.626 101 3HD1 ILE 15 1HD1 ILE 15 -9.050 -1.761 5.148 102 H LYS 16 H LYS 16 -9.543 -2.051 -1.212 103 HA LYS 16 HA LYS 16 -9.657 -4.586 -2.695 104 1HB LYS 16 2HB LYS 16 -11.550 -3.008 -2.605 105 2HB LYS 16 1HB LYS 16 -10.698 -1.837 -3.587 106 1HG LYS 16 1HG LYS 16 -10.610 -3.526 -5.491 107 2HG LYS 16 2HG LYS 16 -11.434 -4.705 -4.469 108 1HD LYS 16 1HD LYS 16 -13.437 -3.117 -4.297 109 2HD LYS 16 2HD LYS 16 -12.584 -1.973 -5.324 110 1HE LYS 16 1HE LYS 16 -14.131 -3.119 -6.756 111 2HE LYS 16 2HE LYS 16 -12.532 -3.708 -7.205 112 1HZ LYS 16 2HZ LYS 16 -14.475 -5.142 -5.446 113 2HZ LYS 16 3HZ LYS 16 -14.134 -5.513 -7.020 114 3HZ LYS 16 1HZ LYS 16 -12.979 -5.712 -5.855 115 HA PRO 17 HA PRO 17 -6.486 -2.625 -6.013 116 1HB PRO 17 1HB PRO 17 -5.025 -0.800 -4.022 117 2HB PRO 17 2HB PRO 17 -5.144 -0.657 -5.790 118 1HG PRO 17 2HG PRO 17 -6.745 0.869 -4.211 119 2HG PRO 17 1HG PRO 17 -7.441 0.100 -5.657 120 1HD PRO 17 2HD PRO 17 -7.680 -0.795 -2.743 121 2HD PRO 17 1HD PRO 17 -8.919 -0.752 -4.026 122 H CYS 18 H CYS 18 -5.417 -2.990 -2.596 123 HA CYS 18 HA CYS 18 -2.972 -4.536 -3.118 124 1HB CYS 18 1HB CYS 18 -4.787 -4.370 -0.627 125 2HB CYS 18 2HB CYS 18 -3.281 -5.295 -0.680 126 H LYS 19 H LYS 19 -6.280 -5.703 -2.243 127 HA LYS 19 HA LYS 19 -5.740 -8.550 -2.531 128 1HB LYS 19 2HB LYS 19 -7.706 -7.462 -1.343 129 2HB LYS 19 1HB LYS 19 -8.402 -7.027 -2.895 130 1HG LYS 19 1HG LYS 19 -8.575 -9.494 -3.483 131 2HG LYS 19 2HG LYS 19 -7.847 -9.910 -1.931 132 1HD LYS 19 1HD LYS 19 -9.757 -8.798 -0.722 133 2HD LYS 19 2HD LYS 19 -10.495 -8.331 -2.247 134 1HE LYS 19 1HE LYS 19 -9.996 -11.263 -1.372 135 2HE LYS 19 2HE LYS 19 -11.505 -10.390 -1.121 136 1HZ LYS 19 3HZ LYS 19 -11.727 -10.145 -3.534 137 2HZ LYS 19 1HZ LYS 19 -10.317 -10.966 -3.789 138 3HZ LYS 19 2HZ LYS 19 -11.612 -11.738 -3.112 139 H ASP 20 H ASP 20 -7.090 -6.286 -4.956 140 HA ASP 20 HA ASP 20 -7.343 -8.137 -7.170 141 1HB ASP 20 1HB ASP 20 -8.321 -5.777 -6.982 142 2HB ASP 20 2HB ASP 20 -6.730 -5.105 -7.287 143 H ALA 21 H ALA 21 -4.444 -6.240 -6.219 144 HA ALA 21 HA ALA 21 -2.710 -7.198 -8.431 145 1HB ALA 21 2HB ALA 21 -2.166 -5.122 -7.165 146 2HB ALA 21 3HB ALA 21 -1.960 -6.049 -5.659 147 3HB ALA 21 1HB ALA 21 -0.840 -6.292 -7.020 148 H GLY 22 H GLY 22 -3.045 -8.246 -5.016 149 1HA GLY 22 2HA GLY 22 -3.128 -10.898 -4.929 150 2HA GLY 22 1HA GLY 22 -1.504 -10.843 -5.603 151 H MET 23 H MET 23 -3.178 -9.046 -2.993 152 HA MET 23 HA MET 23 -1.145 -10.028 -0.937 153 1HB MET 23 1HB MET 23 -1.867 -7.052 -1.427 154 2HB MET 23 2HB MET 23 -0.962 -7.659 -0.057 155 1HG MET 23 1HG MET 23 0.801 -6.975 -1.331 156 2HG MET 23 2HG MET 23 0.738 -8.649 -1.879 157 1HE MET 23 3HE MET 23 2.249 -7.595 -3.911 158 2HE MET 23 2HE MET 23 1.636 -6.354 -5.049 159 3HE MET 23 1HE MET 23 1.991 -5.914 -3.350 160 H ARG 24 H ARG 24 -1.736 -9.288 1.263 161 HA ARG 24 HA ARG 24 -4.537 -10.252 1.833 162 1HB ARG 24 1HB ARG 24 -2.587 -11.359 2.870 163 2HB ARG 24 2HB ARG 24 -2.058 -9.861 3.613 164 1HG ARG 24 2HG ARG 24 -4.114 -9.826 5.049 165 2HG ARG 24 1HG ARG 24 -4.723 -11.247 4.211 166 1HD ARG 24 1HD ARG 24 -3.779 -11.880 6.395 167 2HD ARG 24 2HD ARG 24 -2.864 -12.654 5.095 168 HE ARG 24 HE ARG 24 -1.367 -10.300 5.604 169 1HH1 ARG 24 2HH2 ARG 24 -2.413 -13.032 7.622 170 2HH1 ARG 24 1HH2 ARG 24 -0.926 -12.835 8.680 171 1HH2 ARG 24 1HH1 ARG 24 0.270 -10.152 6.881 172 2HH2 ARG 24 2HH1 ARG 24 0.491 -11.312 8.285 173 H PHE 25 H PHE 25 -2.598 -7.707 3.528 174 HA PHE 25 HA PHE 25 -5.171 -6.163 3.974 175 1HB PHE 25 1HB PHE 25 -2.413 -5.557 5.193 176 2HB PHE 25 2HB PHE 25 -3.944 -4.879 5.667 177 HD1 PHE 25 HD2 PHE 25 -5.839 -6.991 6.169 178 HD2 PHE 25 HD1 PHE 25 -1.596 -6.988 6.900 179 HE1 PHE 25 HE2 PHE 25 -6.127 -8.686 7.928 180 HE2 PHE 25 HE1 PHE 25 -1.908 -8.669 8.660 181 HZ PHE 25 HZ PHE 25 -4.166 -9.530 9.173 182 H GLY 26 H GLY 26 -5.159 -3.918 3.852 183 1HA GLY 26 1HA GLY 26 -3.242 -2.531 1.882 184 2HA GLY 26 2HA GLY 26 -4.969 -2.339 1.659 185 H LYS 27 H LYS 27 -2.257 -1.580 3.614 186 HA LYS 27 HA LYS 27 -3.889 0.282 5.428 187 1HB LYS 27 1HB LYS 27 -2.176 0.024 7.152 188 2HB LYS 27 2HB LYS 27 -2.963 -1.479 6.742 189 1HG LYS 27 2HG LYS 27 -0.850 -2.077 5.306 190 2HG LYS 27 1HG LYS 27 -0.104 -0.633 5.965 191 1HD LYS 27 1HD LYS 27 0.693 -2.467 7.255 192 2HD LYS 27 2HD LYS 27 -0.392 -1.574 8.315 193 1HE LYS 27 1HE LYS 27 -2.215 -3.297 7.923 194 2HE LYS 27 2HE LYS 27 -1.193 -4.138 6.756 195 1HZ LYS 27 2HZ LYS 27 0.399 -4.575 8.556 196 2HZ LYS 27 3HZ LYS 27 -0.562 -3.790 9.646 197 3HZ LYS 27 1HZ LYS 27 -1.093 -5.178 8.926 198 H CYS 28 H CYS 28 -3.574 2.335 5.121 199 HA CYS 28 HA CYS 28 -1.501 3.193 3.107 200 1HB CYS 28 1HB CYS 28 -3.972 3.642 2.756 201 2HB CYS 28 2HB CYS 28 -3.887 4.863 4.042 202 H MET 29 H MET 29 0.106 4.454 3.493 203 HA MET 29 HA MET 29 0.555 5.948 6.120 204 1HB MET 29 1HB MET 29 2.364 5.392 3.669 205 2HB MET 29 2HB MET 29 2.819 6.479 4.963 206 1HG MET 29 1HG MET 29 3.883 4.350 5.363 207 2HG MET 29 2HG MET 29 2.733 4.682 6.671 208 1HE MET 29 3HE MET 29 3.195 1.977 7.183 209 2HE MET 29 2HE MET 29 2.715 0.686 6.037 210 3HE MET 29 1HE MET 29 4.107 1.742 5.656 211 H ASN 30 H ASN 30 1.975 8.199 4.861 212 HA ASN 30 HA ASN 30 -0.320 10.034 4.820 213 1HB ASN 30 1HB ASN 30 2.631 10.586 4.103 214 2HB ASN 30 2HB ASN 30 1.398 11.822 4.243 215 1HD2 ASN 30 1HD2 ASN 30 3.100 10.637 7.686 216 2HD2 ASN 30 2HD2 ASN 30 3.673 10.037 6.044 217 H ARG 31 H ARG 31 -1.675 9.616 3.257 218 HA ARG 31 HA ARG 31 -2.702 9.257 1.212 219 1HB ARG 31 1HB ARG 31 -0.873 11.500 0.180 220 2HB ARG 31 2HB ARG 31 -2.283 10.849 -0.643 221 1HG ARG 31 1HG ARG 31 -3.665 11.483 1.515 222 2HG ARG 31 2HG ARG 31 -2.254 12.410 1.985 223 1HD ARG 31 1HD ARG 31 -3.692 13.976 0.932 224 2HD ARG 31 2HD ARG 31 -2.419 13.716 -0.242 225 HE ARG 31 HE ARG 31 -5.291 12.594 -0.363 226 1HH1 ARG 31 2HH2 ARG 31 -2.276 13.271 -2.127 227 2HH1 ARG 31 1HH2 ARG 31 -3.096 12.830 -3.709 228 1HH2 ARG 31 1HH1 ARG 31 -6.112 12.117 -2.209 229 2HH2 ARG 31 2HH1 ARG 31 -5.120 12.221 -3.750 230 H LYS 32 H LYS 32 -0.518 7.402 1.708 231 HA LYS 32 HA LYS 32 0.139 6.559 -1.187 232 1HB LYS 32 1HB LYS 32 2.086 6.742 1.206 233 2HB LYS 32 2HB LYS 32 2.439 5.831 -0.256 234 1HG LYS 32 2HG LYS 32 2.314 7.831 -1.669 235 2HG LYS 32 1HG LYS 32 1.874 8.857 -0.319 236 1HD LYS 32 1HD LYS 32 4.538 7.277 -0.422 237 2HD LYS 32 2HD LYS 32 4.323 8.864 -1.121 238 1HE LYS 32 1HE LYS 32 5.345 9.294 0.959 239 2HE LYS 32 2HE LYS 32 3.678 9.812 1.163 240 1HZ LYS 32 2HZ LYS 32 4.832 7.238 2.144 241 2HZ LYS 32 3HZ LYS 32 4.467 8.558 3.068 242 3HZ LYS 32 1HZ LYS 32 3.257 7.697 2.346 243 H CYS 33 H CYS 33 -0.712 4.612 -1.478 244 HA CYS 33 HA CYS 33 -1.562 2.799 0.667 245 1HB CYS 33 1HB CYS 33 -1.340 2.463 -2.383 246 2HB CYS 33 2HB CYS 33 -1.918 1.155 -1.335 247 H HIS 34 H HIS 34 -0.521 1.228 1.711 248 HA HIS 34 HA HIS 34 1.957 -0.109 0.476 249 1HB HIS 34 1HB HIS 34 1.568 0.799 3.393 250 2HB HIS 34 2HB HIS 34 2.660 -0.493 2.965 251 HD1 HIS 34 HD1 HIS 34 5.079 0.123 2.079 252 HD2 HIS 34 HD2 HIS 34 2.248 3.343 2.269 253 HE1 HIS 34 HE1 HIS 34 6.259 2.381 1.699 254 HE2 HIS 34 HE2 HIS 34 4.642 4.389 1.790 255 H CYS 35 H CYS 35 1.395 -2.053 -0.033 256 HA CYS 35 HA CYS 35 -0.856 -3.545 1.296 257 1HB CYS 35 1HB CYS 35 0.970 -4.399 -1.048 258 2HB CYS 35 2HB CYS 35 -0.505 -5.217 -0.487 259 H THR 36 H THR 36 -0.658 -5.513 2.344 260 HA THR 36 HA THR 36 2.132 -6.353 3.345 261 HB THR 36 HB THR 36 -0.577 -6.824 4.698 262 HG1 THR 36 HG1 THR 36 0.201 -4.695 4.766 263 1HG2 THR 36 3HG2 THR 36 2.282 -7.456 5.695 264 2HG2 THR 36 1HG2 THR 36 0.790 -7.579 6.660 265 3HG2 THR 36 2HG2 THR 36 1.036 -8.659 5.273 266 HA PRO 37 HA PRO 37 1.043 -9.563 0.170 267 1HB PRO 37 1HB PRO 37 3.597 -10.791 1.373 268 2HB PRO 37 2HB PRO 37 3.079 -10.762 -0.330 269 1HG PRO 37 1HG PRO 37 4.860 -8.913 0.520 270 2HG PRO 37 2HG PRO 37 3.500 -8.377 -0.501 271 1HD PRO 37 1HD PRO 37 3.793 -8.100 2.534 272 2HD PRO 37 2HD PRO 37 3.140 -6.941 1.338 273 H LYS 38 H LYS 38 0.213 -11.552 -0.016 274 HA LYS 38 HA LYS 38 -0.838 -12.860 2.496 275 1HB LYS 38 1HB LYS 38 -2.444 -14.002 1.082 276 2HB LYS 38 2HB LYS 38 -2.466 -12.281 0.806 277 1HG LYS 38 1HG LYS 38 -1.011 -12.729 -1.330 278 2HG LYS 38 2HG LYS 38 -1.373 -14.432 -1.103 279 1HD LYS 38 1HD LYS 38 -3.437 -12.163 -1.484 280 2HD LYS 38 2HD LYS 38 -2.858 -13.236 -2.750 281 1HE LYS 38 1HE LYS 38 -3.858 -15.236 -1.536 282 2HE LYS 38 2HE LYS 38 -4.462 -14.159 -0.267 283 1HZ LYS 38 1HZ LYS 38 -5.778 -12.993 -1.958 284 2HZ LYS 38 2HZ LYS 38 -5.226 -14.006 -3.141 285 3HZ LYS 38 3HZ LYS 38 -6.161 -14.600 -1.915 No H/Q in entry = 285 Start of MODEL 7 Raw file had 289 H/Q atoms Start of MODEL 7 1 1H GLY 1 2H GLY 1 4.029 -1.730 4.241 2 2H GLY 1 3H GLY 1 2.967 -2.732 3.469 3 3H GLY 1 1H GLY 1 3.419 -3.051 5.025 4 1HA GLY 1 2HA GLY 1 5.701 -3.505 4.372 5 2HA GLY 1 1HA GLY 1 4.571 -4.587 3.564 6 H VAL 2 H VAL 2 4.417 -4.484 1.361 7 HA VAL 2 HA VAL 2 6.591 -3.111 -0.114 8 HB VAL 2 HB VAL 2 5.815 -4.250 -2.155 9 1HG1 VAL 2 3HG2 VAL 2 7.506 -5.298 -0.647 10 2HG1 VAL 2 1HG2 VAL 2 6.216 -6.156 0.231 11 3HG1 VAL 2 2HG2 VAL 2 6.527 -6.518 -1.484 12 1HG2 VAL 2 1HG1 VAL 2 3.628 -5.575 -0.422 13 2HG2 VAL 2 2HG1 VAL 2 3.369 -4.555 -1.850 14 3HG2 VAL 2 3HG1 VAL 2 4.135 -6.138 -2.029 15 HA PRO 3 HA PRO 3 3.904 0.521 -1.033 16 1HB PRO 3 1HB PRO 3 6.118 1.303 -2.986 17 2HB PRO 3 2HB PRO 3 5.356 2.260 -1.702 18 1HG PRO 3 2HG PRO 3 7.855 1.193 -1.377 19 2HG PRO 3 1HG PRO 3 6.719 1.233 -0.013 20 1HD PRO 3 2HD PRO 3 7.407 -1.151 -1.806 21 2HD PRO 3 1HD PRO 3 7.184 -1.067 -0.033 22 H ILE 4 H ILE 4 2.304 0.821 -2.428 23 HA ILE 4 HA ILE 4 2.630 0.143 -5.389 24 HB ILE 4 HB ILE 4 0.344 -0.495 -5.702 25 1HG1 ILE 4 1HG1 ILE 4 -0.167 -0.634 -2.672 26 2HG1 ILE 4 2HG1 ILE 4 -0.698 0.680 -3.703 27 1HG2 ILE 4 2HG2 ILE 4 2.077 -2.266 -5.331 28 2HG2 ILE 4 3HG2 ILE 4 1.629 -2.357 -3.611 29 3HG2 ILE 4 1HG2 ILE 4 0.458 -2.817 -4.872 30 1HD1 ILE 4 2HD1 ILE 4 -2.115 -0.836 -5.089 31 2HD1 ILE 4 3HD1 ILE 4 -1.660 -2.215 -4.056 32 3HD1 ILE 4 1HD1 ILE 4 -2.572 -0.851 -3.371 33 H ASN 5 H ASN 5 1.942 1.687 -6.750 34 HA ASN 5 HA ASN 5 1.617 4.428 -5.594 35 1HB ASN 5 1HB ASN 5 1.969 5.319 -7.789 36 2HB ASN 5 2HB ASN 5 3.203 4.167 -7.354 37 1HD2 ASN 5 1HD2 ASN 5 1.375 3.552 -10.870 38 2HD2 ASN 5 2HD2 ASN 5 1.134 5.069 -9.859 39 H VAL 6 H VAL 6 -0.347 4.362 -4.632 40 HA VAL 6 HA VAL 6 -2.781 4.830 -6.394 41 HB VAL 6 HB VAL 6 -2.771 2.770 -4.087 42 1HG1 VAL 6 3HG2 VAL 6 -4.903 4.089 -4.012 43 2HG1 VAL 6 1HG2 VAL 6 -5.188 3.769 -5.741 44 3HG1 VAL 6 2HG2 VAL 6 -5.206 2.437 -4.557 45 1HG2 VAL 6 1HG1 VAL 6 -3.359 2.363 -7.094 46 2HG2 VAL 6 2HG1 VAL 6 -1.958 1.727 -6.195 47 3HG2 VAL 6 3HG1 VAL 6 -3.577 1.133 -5.822 48 H SER 7 H SER 7 -3.456 6.739 -5.779 49 HA SER 7 HA SER 7 -2.466 8.072 -3.328 50 1HB SER 7 1HB SER 7 -3.610 10.105 -4.127 51 2HB SER 7 2HB SER 7 -2.614 9.364 -5.377 52 HG SER 7 HG SER 7 -4.516 8.403 -6.220 53 H CYS 8 H CYS 8 -3.359 8.028 -1.413 54 HA CYS 8 HA CYS 8 -6.074 6.801 -0.994 55 1HB CYS 8 1HB CYS 8 -4.016 7.695 1.132 56 2HB CYS 8 2HB CYS 8 -5.436 6.667 1.392 57 H THR 9 H THR 9 -7.622 7.494 0.314 58 HA THR 9 HA THR 9 -7.585 10.212 1.648 59 HB THR 9 HB THR 9 -8.735 10.766 -0.390 60 HG1 THR 9 HG1 THR 9 -9.391 11.593 1.594 61 1HG2 THR 9 2HG2 THR 9 -9.747 8.613 -1.177 62 2HG2 THR 9 3HG2 THR 9 -10.904 8.644 0.177 63 3HG2 THR 9 1HG2 THR 9 -10.953 9.912 -1.068 64 H GLY 10 H GLY 10 -6.860 8.502 3.126 65 1HA GLY 10 1HA GLY 10 -7.675 7.641 5.371 66 2HA GLY 10 2HA GLY 10 -9.158 7.085 4.615 67 H SER 11 H SER 11 -7.456 5.523 6.156 68 HA SER 11 HA SER 11 -5.766 3.680 4.615 69 1HB SER 11 1HB SER 11 -5.571 3.999 7.079 70 2HB SER 11 2HB SER 11 -7.102 3.162 7.334 71 HG SER 11 HG SER 11 -5.300 1.811 7.508 72 HA PRO 12 HA PRO 12 -9.675 0.607 4.241 73 1HB PRO 12 1HB PRO 12 -11.774 2.806 3.832 74 2HB PRO 12 2HB PRO 12 -11.993 1.149 4.437 75 1HG PRO 12 1HG PRO 12 -11.902 3.193 6.210 76 2HG PRO 12 2HG PRO 12 -10.993 1.706 6.578 77 1HD PRO 12 1HD PRO 12 -9.911 4.337 5.434 78 2HD PRO 12 2HD PRO 12 -9.233 3.313 6.732 79 H GLN 13 H GLN 13 -9.130 3.552 2.400 80 HA GLN 13 HA GLN 13 -10.197 2.754 -0.198 81 1HB GLN 13 1HB GLN 13 -7.825 4.624 0.466 82 2HB GLN 13 2HB GLN 13 -8.527 4.462 -1.130 83 1HG GLN 13 2HG GLN 13 -9.989 5.540 1.349 84 2HG GLN 13 1HG GLN 13 -9.312 6.488 0.052 85 1HE2 GLN 13 1HE2 GLN 13 -12.121 5.831 -2.162 86 2HE2 GLN 13 2HE2 GLN 13 -10.349 6.330 -2.109 87 H CYS 14 H CYS 14 -6.971 2.062 1.201 88 HA CYS 14 HA CYS 14 -5.893 0.819 -1.276 89 1HB CYS 14 1HB CYS 14 -4.916 0.660 1.645 90 2HB CYS 14 2HB CYS 14 -3.981 0.180 0.215 91 H ILE 15 H ILE 15 -8.050 -0.564 1.098 92 HA ILE 15 HA ILE 15 -7.114 -3.273 1.252 93 HB ILE 15 HB ILE 15 -9.992 -2.221 1.361 94 1HG1 ILE 15 2HG1 ILE 15 -8.553 -1.114 3.055 95 2HG1 ILE 15 1HG1 ILE 15 -9.856 -2.035 3.730 96 1HG2 ILE 15 3HG2 ILE 15 -8.991 -4.950 2.372 97 2HG2 ILE 15 1HG2 ILE 15 -10.587 -4.241 2.734 98 3HG2 ILE 15 2HG2 ILE 15 -10.160 -4.651 1.066 99 1HD1 ILE 15 3HD1 ILE 15 -6.912 -2.979 3.650 100 2HD1 ILE 15 1HD1 ILE 15 -7.734 -2.263 5.054 101 3HD1 ILE 15 2HD1 ILE 15 -8.247 -3.853 4.442 102 H LYS 16 H LYS 16 -9.637 -2.094 -1.120 103 HA LYS 16 HA LYS 16 -9.648 -4.615 -2.609 104 1HB LYS 16 2HB LYS 16 -10.799 -1.829 -3.196 105 2HB LYS 16 1HB LYS 16 -10.859 -3.122 -4.370 106 1HG LYS 16 1HG LYS 16 -12.107 -4.598 -2.739 107 2HG LYS 16 2HG LYS 16 -12.008 -3.330 -1.526 108 1HD LYS 16 1HD LYS 16 -14.201 -3.202 -2.427 109 2HD LYS 16 2HD LYS 16 -13.350 -1.780 -3.014 110 1HE LYS 16 1HE LYS 16 -13.013 -2.929 -5.273 111 2HE LYS 16 2HE LYS 16 -13.833 -4.371 -4.657 112 1HZ LYS 16 3HZ LYS 16 -15.836 -3.012 -4.325 113 2HZ LYS 16 1HZ LYS 16 -15.066 -1.666 -4.897 114 3HZ LYS 16 2HZ LYS 16 -15.340 -2.950 -5.901 115 HA PRO 17 HA PRO 17 -6.575 -2.491 -5.906 116 1HB PRO 17 1HB PRO 17 -5.116 -0.695 -3.888 117 2HB PRO 17 2HB PRO 17 -5.273 -0.504 -5.648 118 1HG PRO 17 1HG PRO 17 -6.880 0.939 -3.991 119 2HG PRO 17 2HG PRO 17 -7.578 0.205 -5.455 120 1HD PRO 17 1HD PRO 17 -7.764 -0.786 -2.570 121 2HD PRO 17 2HD PRO 17 -9.021 -0.738 -3.838 122 H CYS 18 H CYS 18 -5.431 -2.928 -2.524 123 HA CYS 18 HA CYS 18 -2.993 -4.461 -3.126 124 1HB CYS 18 1HB CYS 18 -4.783 -4.371 -0.610 125 2HB CYS 18 2HB CYS 18 -3.272 -5.282 -0.706 126 H LYS 19 H LYS 19 -6.291 -5.627 -2.236 127 HA LYS 19 HA LYS 19 -5.823 -8.471 -2.592 128 1HB LYS 19 2HB LYS 19 -7.759 -7.339 -1.398 129 2HB LYS 19 1HB LYS 19 -8.416 -6.841 -2.947 130 1HG LYS 19 1HG LYS 19 -8.738 -9.288 -3.575 131 2HG LYS 19 2HG LYS 19 -8.001 -9.762 -2.051 132 1HD LYS 19 1HD LYS 19 -10.374 -9.963 -1.778 133 2HD LYS 19 2HD LYS 19 -9.855 -8.616 -0.773 134 1HE LYS 19 1HE LYS 19 -10.687 -6.979 -2.551 135 2HE LYS 19 2HE LYS 19 -11.170 -8.341 -3.572 136 1HZ LYS 19 3HZ LYS 19 -12.712 -9.031 -1.807 137 2HZ LYS 19 1HZ LYS 19 -12.255 -7.759 -0.857 138 3HZ LYS 19 2HZ LYS 19 -13.028 -7.484 -2.292 139 H ASP 20 H ASP 20 -7.088 -6.137 -4.995 140 HA ASP 20 HA ASP 20 -7.357 -7.974 -7.233 141 1HB ASP 20 1HB ASP 20 -8.355 -5.629 -7.019 142 2HB ASP 20 2HB ASP 20 -6.769 -4.936 -7.296 143 H ALA 21 H ALA 21 -4.474 -6.079 -6.233 144 HA ALA 21 HA ALA 21 -2.744 -6.927 -8.494 145 1HB ALA 21 2HB ALA 21 -2.230 -4.888 -7.157 146 2HB ALA 21 3HB ALA 21 -1.988 -5.865 -5.688 147 3HB ALA 21 1HB ALA 21 -0.878 -6.034 -7.068 148 H GLY 22 H GLY 22 -3.044 -8.121 -5.128 149 1HA GLY 22 2HA GLY 22 -3.031 -10.783 -5.146 150 2HA GLY 22 1HA GLY 22 -1.408 -10.635 -5.809 151 H MET 23 H MET 23 -3.158 -8.988 -3.155 152 HA MET 23 HA MET 23 -1.092 -9.936 -1.118 153 1HB MET 23 1HB MET 23 -1.903 -6.977 -1.551 154 2HB MET 23 2HB MET 23 -0.988 -7.586 -0.187 155 1HG MET 23 2HG MET 23 0.756 -6.816 -1.457 156 2HG MET 23 1HG MET 23 0.751 -8.491 -2.006 157 1HE MET 23 3HE MET 23 2.228 -7.470 -3.997 158 2HE MET 23 2HE MET 23 1.620 -6.284 -5.194 159 3HE MET 23 1HE MET 23 1.954 -5.769 -3.513 160 H ARG 24 H ARG 24 -1.705 -9.352 1.089 161 HA ARG 24 HA ARG 24 -4.489 -10.374 1.608 162 1HB ARG 24 1HB ARG 24 -2.502 -11.468 2.601 163 2HB ARG 24 2HB ARG 24 -2.038 -9.992 3.428 164 1HG ARG 24 1HG ARG 24 -4.114 -10.098 4.832 165 2HG ARG 24 2HG ARG 24 -4.660 -11.498 3.919 166 1HD ARG 24 2HD ARG 24 -3.727 -12.212 6.076 167 2HD ARG 24 1HD ARG 24 -2.755 -12.877 4.757 168 HE ARG 24 HE ARG 24 -1.380 -10.481 5.443 169 1HH1 ARG 24 2HH2 ARG 24 -2.305 -13.412 7.227 170 2HH1 ARG 24 1HH2 ARG 24 -0.848 -13.219 8.324 171 1HH2 ARG 24 1HH1 ARG 24 0.227 -10.345 6.760 172 2HH2 ARG 24 2HH1 ARG 24 0.490 -11.596 8.075 173 H PHE 25 H PHE 25 -2.599 -7.819 3.356 174 HA PHE 25 HA PHE 25 -5.210 -6.283 3.749 175 1HB PHE 25 1HB PHE 25 -2.546 -5.879 5.247 176 2HB PHE 25 2HB PHE 25 -4.063 -5.105 5.594 177 HD1 PHE 25 HD2 PHE 25 -6.163 -6.811 6.042 178 HD2 PHE 25 HD1 PHE 25 -2.005 -7.740 6.664 179 HE1 PHE 25 HE2 PHE 25 -6.782 -8.557 7.660 180 HE2 PHE 25 HE1 PHE 25 -2.646 -9.465 8.293 181 HZ PHE 25 HZ PHE 25 -5.030 -9.887 8.787 182 H GLY 26 H GLY 26 -5.032 -3.978 3.841 183 1HA GLY 26 1HA GLY 26 -3.025 -2.629 1.945 184 2HA GLY 26 2HA GLY 26 -4.743 -2.422 1.640 185 H LYS 27 H LYS 27 -2.096 -1.650 3.716 186 HA LYS 27 HA LYS 27 -3.814 0.200 5.472 187 1HB LYS 27 1HB LYS 27 -2.518 -1.658 6.622 188 2HB LYS 27 2HB LYS 27 -1.008 -0.959 6.049 189 1HG LYS 27 1HG LYS 27 -1.564 1.181 7.319 190 2HG LYS 27 2HG LYS 27 -3.055 0.456 7.898 191 1HD LYS 27 1HD LYS 27 -0.213 -0.624 8.469 192 2HD LYS 27 2HD LYS 27 -1.116 0.447 9.533 193 1HE LYS 27 1HE LYS 27 -2.934 -1.311 9.799 194 2HE LYS 27 2HE LYS 27 -2.016 -2.413 8.764 195 1HZ LYS 27 1HZ LYS 27 -1.039 -1.293 11.343 196 2HZ LYS 27 2HZ LYS 27 -1.582 -2.832 11.097 197 3HZ LYS 27 3HZ LYS 27 -0.189 -2.323 10.371 198 H CYS 28 H CYS 28 -3.617 2.278 5.039 199 HA CYS 28 HA CYS 28 -1.508 3.179 3.061 200 1HB CYS 28 1HB CYS 28 -4.027 3.480 2.622 201 2HB CYS 28 2HB CYS 28 -3.989 4.808 3.794 202 H MET 29 H MET 29 -0.021 4.581 3.462 203 HA MET 29 HA MET 29 0.146 6.195 6.057 204 1HB MET 29 1HB MET 29 2.196 5.759 3.782 205 2HB MET 29 2HB MET 29 2.454 6.817 5.158 206 1HG MET 29 1HG MET 29 2.260 4.899 6.772 207 2HG MET 29 2HG MET 29 2.013 3.789 5.417 208 1HE MET 29 3HE MET 29 4.584 5.594 7.648 209 2HE MET 29 2HE MET 29 6.016 5.821 6.602 210 3HE MET 29 1HE MET 29 4.566 6.837 6.358 211 H ASN 30 H ASN 30 1.467 8.486 4.953 212 HA ASN 30 HA ASN 30 -0.926 10.122 4.524 213 1HB ASN 30 1HB ASN 30 2.048 10.890 4.271 214 2HB ASN 30 2HB ASN 30 0.732 12.039 4.130 215 1HD2 ASN 30 1HD2 ASN 30 0.152 12.176 7.685 216 2HD2 ASN 30 2HD2 ASN 30 -0.534 12.568 6.022 217 H ARG 31 H ARG 31 -2.016 9.737 2.797 218 HA ARG 31 HA ARG 31 -2.794 9.579 0.602 219 1HB ARG 31 1HB ARG 31 -0.461 11.454 -0.111 220 2HB ARG 31 2HB ARG 31 -1.795 11.055 -1.182 221 1HG ARG 31 1HG ARG 31 -3.460 12.063 0.327 222 2HG ARG 31 2HG ARG 31 -2.237 12.436 1.530 223 1HD ARG 31 1HD ARG 31 -2.320 13.601 -1.327 224 2HD ARG 31 2HD ARG 31 -2.918 14.418 0.102 225 HE ARG 31 HE ARG 31 -0.054 14.148 -0.728 226 1HH1 ARG 31 2HH2 ARG 31 -2.146 14.832 2.068 227 2HH1 ARG 31 1HH2 ARG 31 -0.756 15.683 2.912 228 1HH2 ARG 31 1HH1 ARG 31 1.449 15.134 0.326 229 2HH2 ARG 31 2HH1 ARG 31 1.140 15.841 1.989 230 H LYS 32 H LYS 32 -0.559 7.551 1.438 231 HA LYS 32 HA LYS 32 0.013 6.528 -1.414 232 1HB LYS 32 1HB LYS 32 2.096 6.835 0.856 233 2HB LYS 32 2HB LYS 32 2.354 5.903 -0.617 234 1HG LYS 32 2HG LYS 32 2.049 7.955 -2.026 235 2HG LYS 32 1HG LYS 32 1.792 8.924 -0.573 236 1HD LYS 32 1HD LYS 32 4.114 8.269 0.264 237 2HD LYS 32 2HD LYS 32 4.352 7.327 -1.201 238 1HE LYS 32 1HE LYS 32 5.502 9.404 -1.549 239 2HE LYS 32 2HE LYS 32 4.091 9.449 -2.603 240 1HZ LYS 32 3HZ LYS 32 4.312 10.801 0.051 241 2HZ LYS 32 1HZ LYS 32 4.396 11.540 -1.424 242 3HZ LYS 32 2HZ LYS 32 2.979 10.855 -0.922 243 H CYS 33 H CYS 33 -0.791 4.576 -1.566 244 HA CYS 33 HA CYS 33 -1.539 2.819 0.642 245 1HB CYS 33 1HB CYS 33 -1.246 2.336 -2.388 246 2HB CYS 33 2HB CYS 33 -1.810 1.069 -1.285 247 H HIS 34 H HIS 34 -0.547 1.174 1.670 248 HA HIS 34 HA HIS 34 2.005 -0.079 0.508 249 1HB HIS 34 1HB HIS 34 1.634 0.764 3.456 250 2HB HIS 34 2HB HIS 34 2.899 -0.295 2.863 251 HD1 HIS 34 HD1 HIS 34 4.911 0.820 1.314 252 HD2 HIS 34 HD2 HIS 34 1.882 3.430 2.872 253 HE1 HIS 34 HE1 HIS 34 5.609 3.284 1.018 254 HE2 HIS 34 HE2 HIS 34 3.852 4.940 1.919 255 H CYS 35 H CYS 35 1.329 -1.997 -0.025 256 HA CYS 35 HA CYS 35 -0.864 -3.469 1.376 257 1HB CYS 35 1HB CYS 35 0.964 -4.375 -0.948 258 2HB CYS 35 2HB CYS 35 -0.520 -5.176 -0.388 259 H THR 36 H THR 36 -0.692 -5.568 2.263 260 HA THR 36 HA THR 36 2.058 -6.393 3.383 261 HB THR 36 HB THR 36 -0.697 -6.949 4.610 262 HG1 THR 36 HG1 THR 36 0.028 -4.806 4.791 263 1HG2 THR 36 3HG2 THR 36 2.125 -7.556 5.713 264 2HG2 THR 36 1HG2 THR 36 0.589 -7.759 6.594 265 3HG2 THR 36 2HG2 THR 36 0.934 -8.771 5.176 266 HA PRO 37 HA PRO 37 0.914 -9.414 0.043 267 1HB PRO 37 1HB PRO 37 3.638 -10.578 0.852 268 2HB PRO 37 2HB PRO 37 2.948 -10.385 -0.776 269 1HG PRO 37 2HG PRO 37 4.723 -8.553 0.124 270 2HG PRO 37 1HG PRO 37 3.245 -7.982 -0.691 271 1HD PRO 37 1HD PRO 37 3.801 -8.094 2.328 272 2HD PRO 37 2HD PRO 37 3.060 -6.789 1.360 273 H LYS 38 H LYS 38 0.068 -11.378 -0.160 274 HA LYS 38 HA LYS 38 -0.566 -12.948 2.321 275 1HB LYS 38 1HB LYS 38 -2.167 -14.220 0.902 276 2HB LYS 38 2HB LYS 38 -2.430 -12.508 0.973 277 1HG LYS 38 1HG LYS 38 -2.971 -13.052 -1.209 278 2HG LYS 38 2HG LYS 38 -1.427 -12.243 -1.359 279 1HD LYS 38 1HD LYS 38 -0.282 -14.485 -1.642 280 2HD LYS 38 2HD LYS 38 -1.831 -15.305 -1.421 281 1HE LYS 38 1HE LYS 38 -2.732 -14.123 -3.495 282 2HE LYS 38 2HE LYS 38 -1.177 -13.304 -3.702 283 1HZ LYS 38 1HZ LYS 38 -0.125 -15.492 -3.953 284 2HZ LYS 38 2HZ LYS 38 -1.577 -16.258 -3.762 285 3HZ LYS 38 3HZ LYS 38 -1.322 -15.286 -5.073 No H/Q in entry = 285 Start of MODEL 8 Raw file had 289 H/Q atoms Start of MODEL 8 1 1H GLY 1 2H GLY 1 5.958 -1.765 4.594 2 2H GLY 1 3H GLY 1 4.731 -0.847 3.977 3 3H GLY 1 1H GLY 1 4.470 -1.784 5.313 4 1HA GLY 1 2HA GLY 1 4.765 -3.828 4.056 5 2HA GLY 1 1HA GLY 1 3.445 -2.855 3.413 6 H VAL 2 H VAL 2 3.542 -2.477 1.285 7 HA VAL 2 HA VAL 2 6.193 -2.485 -0.242 8 HB VAL 2 HB VAL 2 3.722 -4.089 -1.145 9 1HG1 VAL 2 1HG2 VAL 2 6.460 -3.685 -2.544 10 2HG1 VAL 2 2HG2 VAL 2 5.196 -4.818 -3.077 11 3HG1 VAL 2 3HG2 VAL 2 4.890 -3.076 -3.117 12 1HG2 VAL 2 2HG1 VAL 2 5.007 -5.346 0.608 13 2HG2 VAL 2 3HG1 VAL 2 5.189 -6.113 -0.974 14 3HG2 VAL 2 1HG1 VAL 2 6.516 -5.126 -0.304 15 HA PRO 3 HA PRO 3 3.720 1.304 -1.223 16 1HB PRO 3 1HB PRO 3 5.651 2.797 -2.564 17 2HB PRO 3 2HB PRO 3 5.562 2.584 -0.815 18 1HG PRO 3 1HG PRO 3 7.315 1.054 -2.789 19 2HG PRO 3 2HG PRO 3 7.790 1.773 -1.232 20 1HD PRO 3 1HD PRO 3 7.213 -0.914 -1.490 21 2HD PRO 3 2HD PRO 3 6.804 -0.036 0.016 22 H ILE 4 H ILE 4 2.164 0.835 -2.606 23 HA ILE 4 HA ILE 4 2.720 0.593 -5.609 24 HB ILE 4 HB ILE 4 0.423 -0.112 -5.958 25 1HG1 ILE 4 2HG1 ILE 4 -0.002 -0.385 -2.919 26 2HG1 ILE 4 1HG1 ILE 4 -0.635 0.924 -3.901 27 1HG2 ILE 4 2HG2 ILE 4 2.243 -1.813 -5.702 28 2HG2 ILE 4 3HG2 ILE 4 1.842 -1.997 -3.977 29 3HG2 ILE 4 1HG2 ILE 4 0.664 -2.458 -5.229 30 1HD1 ILE 4 2HD1 ILE 4 -2.001 -0.652 -5.283 31 2HD1 ILE 4 3HD1 ILE 4 -1.445 -2.014 -4.273 32 3HD1 ILE 4 1HD1 ILE 4 -2.409 -0.704 -3.553 33 H ASN 5 H ASN 5 1.882 2.095 -6.965 34 HA ASN 5 HA ASN 5 1.503 4.823 -5.821 35 1HB ASN 5 1HB ASN 5 1.636 5.694 -8.070 36 2HB ASN 5 2HB ASN 5 2.971 4.642 -7.669 37 1HD2 ASN 5 1HD2 ASN 5 2.289 2.399 -10.417 38 2HD2 ASN 5 2HD2 ASN 5 3.215 2.634 -8.845 39 H VAL 6 H VAL 6 -0.375 4.722 -4.729 40 HA VAL 6 HA VAL 6 -2.958 5.080 -6.295 41 HB VAL 6 HB VAL 6 -2.667 3.042 -3.989 42 1HG1 VAL 6 3HG2 VAL 6 -4.839 4.294 -3.742 43 2HG1 VAL 6 1HG2 VAL 6 -5.273 3.891 -5.423 44 3HG1 VAL 6 2HG2 VAL 6 -5.105 2.610 -4.191 45 1HG2 VAL 6 1HG1 VAL 6 -3.511 2.591 -6.929 46 2HG2 VAL 6 2HG1 VAL 6 -2.015 2.008 -6.156 47 3HG2 VAL 6 3HG1 VAL 6 -3.575 1.361 -5.638 48 H SER 7 H SER 7 -3.592 6.995 -5.641 49 HA SER 7 HA SER 7 -2.499 8.315 -3.213 50 1HB SER 7 1HB SER 7 -3.672 10.355 -3.947 51 2HB SER 7 2HB SER 7 -2.684 9.639 -5.218 52 HG SER 7 HG SER 7 -4.590 8.688 -6.063 53 H CYS 8 H CYS 8 -3.313 8.077 -1.285 54 HA CYS 8 HA CYS 8 -6.087 6.983 -0.836 55 1HB CYS 8 1HB CYS 8 -3.885 7.624 1.245 56 2HB CYS 8 2HB CYS 8 -5.371 6.722 1.550 57 H THR 9 H THR 9 -7.534 7.699 0.595 58 HA THR 9 HA THR 9 -7.261 10.374 2.002 59 HB THR 9 HB THR 9 -8.546 10.939 -0.007 60 HG1 THR 9 HG1 THR 9 -8.914 11.910 1.981 61 1HG2 THR 9 3HG2 THR 9 -10.765 8.996 0.917 62 2HG2 THR 9 1HG2 THR 9 -10.900 10.219 -0.367 63 3HG2 THR 9 2HG2 THR 9 -9.797 8.845 -0.573 64 H GLY 10 H GLY 10 -6.616 7.993 3.021 65 1HA GLY 10 2HA GLY 10 -7.363 7.389 5.515 66 2HA GLY 10 1HA GLY 10 -8.919 7.000 4.784 67 H SER 11 H SER 11 -7.435 5.158 6.163 68 HA SER 11 HA SER 11 -5.882 3.293 4.503 69 1HB SER 11 1HB SER 11 -7.329 2.777 7.163 70 2HB SER 11 2HB SER 11 -6.270 1.623 6.348 71 HG SER 11 HG SER 11 -5.565 4.254 7.130 72 HA PRO 12 HA PRO 12 -10.055 0.615 3.853 73 1HB PRO 12 1HB PRO 12 -11.896 3.033 3.431 74 2HB PRO 12 2HB PRO 12 -12.317 1.385 3.950 75 1HG PRO 12 2HG PRO 12 -12.102 3.328 5.818 76 2HG PRO 12 1HG PRO 12 -11.364 1.744 6.156 77 1HD PRO 12 1HD PRO 12 -9.976 4.300 5.189 78 2HD PRO 12 2HD PRO 12 -9.457 3.150 6.456 79 H GLN 13 H GLN 13 -9.178 3.538 2.129 80 HA GLN 13 HA GLN 13 -10.177 2.916 -0.553 81 1HB GLN 13 1HB GLN 13 -7.900 4.706 0.525 82 2HB GLN 13 2HB GLN 13 -8.141 4.511 -1.190 83 1HG GLN 13 2HG GLN 13 -9.165 6.574 -0.323 84 2HG GLN 13 1HG GLN 13 -10.245 5.566 -1.240 85 1HE2 GLN 13 1HE2 GLN 13 -11.155 6.111 2.749 86 2HE2 GLN 13 2HE2 GLN 13 -9.412 6.301 2.191 87 H CYS 14 H CYS 14 -7.046 2.072 0.981 88 HA CYS 14 HA CYS 14 -5.873 0.829 -1.434 89 1HB CYS 14 1HB CYS 14 -5.117 0.555 1.547 90 2HB CYS 14 2HB CYS 14 -4.090 0.098 0.172 91 H ILE 15 H ILE 15 -8.184 -0.564 0.820 92 HA ILE 15 HA ILE 15 -7.269 -3.277 0.938 93 HB ILE 15 HB ILE 15 -10.201 -2.374 0.949 94 1HG1 ILE 15 2HG1 ILE 15 -8.988 -1.017 2.607 95 2HG1 ILE 15 1HG1 ILE 15 -10.179 -2.056 3.317 96 1HG2 ILE 15 2HG2 ILE 15 -10.057 -4.845 0.817 97 2HG2 ILE 15 3HG2 ILE 15 -8.957 -4.900 2.209 98 3HG2 ILE 15 1HG2 ILE 15 -10.645 -4.363 2.414 99 1HD1 ILE 15 3HD1 ILE 15 -7.134 -2.572 3.356 100 2HD1 ILE 15 1HD1 ILE 15 -8.097 -1.921 4.701 101 3HD1 ILE 15 2HD1 ILE 15 -8.344 -3.600 4.164 102 H LYS 16 H LYS 16 -9.575 -1.928 -1.541 103 HA LYS 16 HA LYS 16 -9.766 -4.440 -3.056 104 1HB LYS 16 1HB LYS 16 -10.639 -1.554 -3.538 105 2HB LYS 16 2HB LYS 16 -10.474 -2.590 -4.918 106 1HG LYS 16 1HG LYS 16 -12.728 -2.634 -4.291 107 2HG LYS 16 2HG LYS 16 -12.106 -4.238 -4.002 108 1HD LYS 16 1HD LYS 16 -12.280 -2.202 -1.686 109 2HD LYS 16 2HD LYS 16 -13.745 -2.958 -2.291 110 1HE LYS 16 1HE LYS 16 -12.848 -5.254 -1.820 111 2HE LYS 16 2HE LYS 16 -11.339 -4.570 -1.215 112 1HZ LYS 16 1HZ LYS 16 -14.033 -4.066 -0.050 113 2HZ LYS 16 2HZ LYS 16 -12.867 -5.049 0.585 114 3HZ LYS 16 3HZ LYS 16 -12.624 -3.415 0.515 115 HA PRO 17 HA PRO 17 -6.231 -2.681 -6.090 116 1HB PRO 17 1HB PRO 17 -4.850 -0.894 -4.008 117 2HB PRO 17 2HB PRO 17 -4.805 -0.778 -5.780 118 1HG PRO 17 2HG PRO 17 -6.480 0.841 -4.383 119 2HG PRO 17 1HG PRO 17 -7.080 0.061 -5.866 120 1HD PRO 17 1HD PRO 17 -7.606 -0.739 -2.963 121 2HD PRO 17 2HD PRO 17 -8.724 -0.704 -4.354 122 H CYS 18 H CYS 18 -5.331 -3.035 -2.617 123 HA CYS 18 HA CYS 18 -2.926 -4.669 -3.049 124 1HB CYS 18 1HB CYS 18 -4.770 -4.415 -0.586 125 2HB CYS 18 2HB CYS 18 -3.243 -5.308 -0.602 126 H LYS 19 H LYS 19 -6.271 -5.703 -2.181 127 HA LYS 19 HA LYS 19 -5.800 -8.580 -2.357 128 1HB LYS 19 2HB LYS 19 -7.702 -7.388 -1.172 129 2HB LYS 19 1HB LYS 19 -8.414 -6.977 -2.723 130 1HG LYS 19 1HG LYS 19 -8.769 -9.433 -3.213 131 2HG LYS 19 2HG LYS 19 -7.919 -9.857 -1.734 132 1HD LYS 19 1HD LYS 19 -10.268 -10.078 -1.297 133 2HD LYS 19 2HD LYS 19 -9.683 -8.714 -0.350 134 1HE LYS 19 1HE LYS 19 -10.659 -7.102 -2.070 135 2HE LYS 19 2HE LYS 19 -11.201 -8.475 -3.048 136 1HZ LYS 19 2HZ LYS 19 -12.604 -9.170 -1.172 137 2HZ LYS 19 3HZ LYS 19 -12.094 -7.888 -0.265 138 3HZ LYS 19 1HZ LYS 19 -12.972 -7.630 -1.639 139 H ASP 20 H ASP 20 -7.095 -6.343 -4.838 140 HA ASP 20 HA ASP 20 -7.449 -8.255 -6.997 141 1HB ASP 20 1HB ASP 20 -8.363 -5.876 -6.878 142 2HB ASP 20 2HB ASP 20 -6.758 -5.248 -7.202 143 H ALA 21 H ALA 21 -4.479 -6.420 -6.121 144 HA ALA 21 HA ALA 21 -2.788 -7.464 -8.322 145 1HB ALA 21 2HB ALA 21 -2.142 -5.418 -7.041 146 2HB ALA 21 3HB ALA 21 -1.970 -6.367 -5.545 147 3HB ALA 21 1HB ALA 21 -0.874 -6.654 -6.915 148 H GLY 22 H GLY 22 -3.170 -8.490 -4.909 149 1HA GLY 22 1HA GLY 22 -3.453 -11.105 -4.751 150 2HA GLY 22 2HA GLY 22 -1.880 -11.217 -5.531 151 H MET 23 H MET 23 -3.254 -9.270 -2.853 152 HA MET 23 HA MET 23 -1.113 -10.282 -0.925 153 1HB MET 23 1HB MET 23 -1.621 -7.284 -1.541 154 2HB MET 23 2HB MET 23 -0.637 -7.892 -0.221 155 1HG MET 23 2HG MET 23 0.837 -9.126 -1.972 156 2HG MET 23 1HG MET 23 -0.009 -8.165 -3.201 157 1HE MET 23 3HE MET 23 1.975 -6.832 -4.116 158 2HE MET 23 2HE MET 23 3.252 -6.100 -3.104 159 3HE MET 23 1HE MET 23 3.056 -7.877 -3.140 160 H ARG 24 H ARG 24 -1.494 -9.220 1.277 161 HA ARG 24 HA ARG 24 -4.093 -10.450 2.112 162 1HB ARG 24 1HB ARG 24 -1.912 -9.275 3.940 163 2HB ARG 24 2HB ARG 24 -3.306 -10.218 4.440 164 1HG ARG 24 1HG ARG 24 -2.403 -12.197 3.100 165 2HG ARG 24 2HG ARG 24 -0.970 -11.231 2.727 166 1HD ARG 24 2HD ARG 24 -0.523 -10.959 5.223 167 2HD ARG 24 1HD ARG 24 -1.901 -11.987 5.589 168 HE ARG 24 HE ARG 24 0.790 -12.847 4.573 169 1HH1 ARG 24 2HH2 ARG 24 -2.584 -13.908 4.939 170 2HH1 ARG 24 1HH2 ARG 24 -2.057 -15.661 4.818 171 1HH2 ARG 24 1HH1 ARG 24 1.273 -14.868 4.448 172 2HH2 ARG 24 2HH1 ARG 24 -0.021 -16.165 4.558 173 H PHE 25 H PHE 25 -2.571 -7.311 3.035 174 HA PHE 25 HA PHE 25 -5.381 -6.136 3.458 175 1HB PHE 25 1HB PHE 25 -2.919 -5.622 5.255 176 2HB PHE 25 2HB PHE 25 -4.514 -4.961 5.470 177 HD1 PHE 25 HD2 PHE 25 -6.517 -6.597 5.929 178 HD2 PHE 25 HD1 PHE 25 -2.391 -7.762 6.303 179 HE1 PHE 25 HE2 PHE 25 -7.172 -8.512 7.331 180 HE2 PHE 25 HE1 PHE 25 -3.064 -9.670 7.699 181 HZ PHE 25 HZ PHE 25 -5.452 -10.052 8.214 182 H GLY 26 H GLY 26 -5.433 -3.867 3.560 183 1HA GLY 26 1HA GLY 26 -3.406 -2.368 1.758 184 2HA GLY 26 2HA GLY 26 -5.130 -2.068 1.701 185 H LYS 27 H LYS 27 -2.233 -1.659 3.544 186 HA LYS 27 HA LYS 27 -3.648 0.061 5.674 187 1HB LYS 27 1HB LYS 27 -0.877 -1.310 5.730 188 2HB LYS 27 2HB LYS 27 -1.476 -0.205 6.958 189 1HG LYS 27 1HG LYS 27 -3.346 -1.758 7.547 190 2HG LYS 27 2HG LYS 27 -2.904 -2.836 6.233 191 1HD LYS 27 1HD LYS 27 -2.071 -3.843 8.211 192 2HD LYS 27 2HD LYS 27 -0.672 -3.293 7.299 193 1HE LYS 27 1HE LYS 27 -0.476 -1.263 8.840 194 2HE LYS 27 2HE LYS 27 -1.907 -1.806 9.728 195 1HZ LYS 27 3HZ LYS 27 -0.692 -3.846 10.311 196 2HZ LYS 27 1HZ LYS 27 0.642 -3.334 9.481 197 3HZ LYS 27 2HZ LYS 27 0.132 -2.506 10.818 198 H CYS 28 H CYS 28 -3.633 2.108 5.015 199 HA CYS 28 HA CYS 28 -1.570 3.026 3.032 200 1HB CYS 28 1HB CYS 28 -4.090 3.363 2.683 201 2HB CYS 28 2HB CYS 28 -3.989 4.705 3.838 202 H MET 29 H MET 29 0.031 4.287 3.445 203 HA MET 29 HA MET 29 0.336 5.896 6.019 204 1HB MET 29 1HB MET 29 2.291 5.404 3.673 205 2HB MET 29 2HB MET 29 2.640 6.410 5.069 206 1HG MET 29 1HG MET 29 2.343 4.434 6.629 207 2HG MET 29 2HG MET 29 2.089 3.394 5.220 208 1HE MET 29 3HE MET 29 4.672 5.029 7.572 209 2HE MET 29 2HE MET 29 6.121 5.279 6.553 210 3HE MET 29 1HE MET 29 4.693 6.334 6.344 211 H ASN 30 H ASN 30 1.753 8.122 4.886 212 HA ASN 30 HA ASN 30 -0.567 9.898 4.680 213 1HB ASN 30 1HB ASN 30 2.424 10.530 4.243 214 2HB ASN 30 2HB ASN 30 1.157 11.738 4.283 215 1HD2 ASN 30 1HD2 ASN 30 2.530 10.506 7.859 216 2HD2 ASN 30 2HD2 ASN 30 3.261 9.922 6.274 217 H ARG 31 H ARG 31 -1.781 9.626 3.020 218 HA ARG 31 HA ARG 31 -2.686 9.437 0.891 219 1HB ARG 31 1HB ARG 31 -0.572 11.538 0.129 220 2HB ARG 31 2HB ARG 31 -1.912 11.036 -0.896 221 1HG ARG 31 1HG ARG 31 -3.544 11.694 0.966 222 2HG ARG 31 2HG ARG 31 -2.189 12.414 1.832 223 1HD ARG 31 1HD ARG 31 -1.753 13.974 -0.086 224 2HD ARG 31 2HD ARG 31 -3.010 13.216 -1.053 225 HE ARG 31 HE ARG 31 -3.402 15.142 1.224 226 1HH1 ARG 31 2HH2 ARG 31 -5.055 12.745 -0.823 227 2HH1 ARG 31 1HH2 ARG 31 -6.676 13.509 -0.430 228 1HH2 ARG 31 1HH1 ARG 31 -5.299 15.925 1.599 229 2HH2 ARG 31 2HH1 ARG 31 -6.802 15.186 0.849 230 H LYS 32 H LYS 32 -0.467 7.441 1.468 231 HA LYS 32 HA LYS 32 -0.136 6.485 -1.429 232 1HB LYS 32 1HB LYS 32 2.194 6.761 0.595 233 2HB LYS 32 2HB LYS 32 2.256 5.770 -0.859 234 1HG LYS 32 1HG LYS 32 1.820 7.824 -2.292 235 2HG LYS 32 2HG LYS 32 1.831 8.808 -0.837 236 1HD LYS 32 1HD LYS 32 3.988 9.048 -1.804 237 2HD LYS 32 2HD LYS 32 4.211 8.084 -0.350 238 1HE LYS 32 1HE LYS 32 4.343 5.971 -1.782 239 2HE LYS 32 2HE LYS 32 4.068 6.943 -3.235 240 1HZ LYS 32 3HZ LYS 32 6.137 8.145 -2.742 241 2HZ LYS 32 1HZ LYS 32 6.386 7.239 -1.383 242 3HZ LYS 32 2HZ LYS 32 6.419 6.523 -2.872 243 H CYS 33 H CYS 33 -0.876 4.516 -1.539 244 HA CYS 33 HA CYS 33 -1.560 2.784 0.692 245 1HB CYS 33 1HB CYS 33 -1.284 2.238 -2.326 246 2HB CYS 33 2HB CYS 33 -1.869 1.009 -1.191 247 H HIS 34 H HIS 34 -0.495 1.234 1.791 248 HA HIS 34 HA HIS 34 2.016 -0.066 0.583 249 1HB HIS 34 1HB HIS 34 1.583 0.803 3.504 250 2HB HIS 34 2HB HIS 34 2.700 -0.465 3.060 251 HD1 HIS 34 HD1 HIS 34 5.118 0.227 2.227 252 HD2 HIS 34 HD2 HIS 34 2.188 3.363 2.314 253 HE1 HIS 34 HE1 HIS 34 6.228 2.507 1.776 254 HE2 HIS 34 HE2 HIS 34 4.551 4.465 1.800 255 H CYS 35 H CYS 35 1.378 -1.963 -0.042 256 HA CYS 35 HA CYS 35 -0.871 -3.475 1.221 257 1HB CYS 35 1HB CYS 35 1.005 -4.239 -1.107 258 2HB CYS 35 2HB CYS 35 -0.423 -5.162 -0.578 259 H THR 36 H THR 36 -0.730 -5.356 2.381 260 HA THR 36 HA THR 36 1.932 -6.062 3.672 261 HB THR 36 HB THR 36 -0.919 -6.953 4.401 262 HG1 THR 36 HG1 THR 36 -0.450 -4.758 4.718 263 1HG2 THR 36 3HG2 THR 36 1.722 -7.313 5.970 264 2HG2 THR 36 1HG2 THR 36 0.086 -7.671 6.581 265 3HG2 THR 36 2HG2 THR 36 0.758 -8.624 5.240 266 HA PRO 37 HA PRO 37 1.651 -9.200 0.286 267 1HB PRO 37 1HB PRO 37 4.244 -10.175 0.256 268 2HB PRO 37 2HB PRO 37 3.798 -8.554 -0.288 269 1HG PRO 37 1HG PRO 37 4.920 -9.354 2.448 270 2HG PRO 37 2HG PRO 37 5.477 -8.042 1.380 271 1HD PRO 37 1HD PRO 37 3.743 -7.578 3.493 272 2HD PRO 37 2HD PRO 37 3.636 -6.633 1.981 273 H LYS 38 H LYS 38 1.319 -11.329 -0.048 274 HA LYS 38 HA LYS 38 1.258 -13.207 2.354 275 1HB LYS 38 1HB LYS 38 -0.228 -14.662 1.118 276 2HB LYS 38 2HB LYS 38 -0.873 -13.051 1.286 277 1HG LYS 38 1HG LYS 38 -0.284 -12.551 -1.140 278 2HG LYS 38 2HG LYS 38 0.372 -14.171 -1.298 279 1HD LYS 38 1HD LYS 38 -1.802 -14.229 -2.264 280 2HD LYS 38 2HD LYS 38 -1.889 -15.167 -0.777 281 1HE LYS 38 1HE LYS 38 -3.008 -13.184 0.390 282 2HE LYS 38 2HE LYS 38 -2.873 -12.244 -1.099 283 1HZ LYS 38 1HZ LYS 38 -4.290 -13.887 -2.204 284 2HZ LYS 38 2HZ LYS 38 -4.413 -14.773 -0.817 285 3HZ LYS 38 3HZ LYS 38 -5.051 -13.253 -0.883 No H/Q in entry = 285 Start of MODEL 9 Raw file had 289 H/Q atoms Start of MODEL 9 1 1H GLY 1 3H GLY 1 6.121 -4.574 3.741 2 2H GLY 1 1H GLY 1 4.775 -4.340 4.670 3 3H GLY 1 2H GLY 1 4.631 -4.981 3.154 4 1HA GLY 1 2HA GLY 1 3.921 -2.632 3.189 5 2HA GLY 1 1HA GLY 1 5.515 -2.206 3.805 6 H VAL 2 H VAL 2 3.712 -3.236 1.036 7 HA VAL 2 HA VAL 2 6.136 -2.940 -0.827 8 HB VAL 2 HB VAL 2 3.486 -4.402 -1.337 9 1HG1 VAL 2 1HG2 VAL 2 5.924 -4.070 -3.216 10 2HG1 VAL 2 2HG2 VAL 2 4.528 -5.138 -3.511 11 3HG1 VAL 2 3HG2 VAL 2 4.303 -3.384 -3.473 12 1HG2 VAL 2 2HG1 VAL 2 5.055 -5.711 0.145 13 2HG2 VAL 2 3HG1 VAL 2 4.884 -6.473 -1.443 14 3HG2 VAL 2 1HG1 VAL 2 6.353 -5.540 -1.055 15 HA PRO 3 HA PRO 3 3.684 0.992 -1.301 16 1HB PRO 3 1HB PRO 3 5.592 2.584 -2.537 17 2HB PRO 3 2HB PRO 3 5.571 2.187 -0.817 18 1HG PRO 3 1HG PRO 3 7.216 0.847 -3.013 19 2HG PRO 3 2HG PRO 3 7.771 1.405 -1.417 20 1HD PRO 3 2HD PRO 3 7.132 -1.240 -1.910 21 2HD PRO 3 1HD PRO 3 6.815 -0.503 -0.309 22 H ILE 4 H ILE 4 2.087 0.594 -2.678 23 HA ILE 4 HA ILE 4 2.556 0.456 -5.694 24 HB ILE 4 HB ILE 4 0.208 -0.121 -5.972 25 1HG1 ILE 4 1HG1 ILE 4 -0.111 -0.418 -2.920 26 2HG1 ILE 4 2HG1 ILE 4 -0.715 0.932 -3.864 27 1HG2 ILE 4 2HG2 ILE 4 1.941 -1.918 -5.823 28 2HG2 ILE 4 3HG2 ILE 4 1.604 -2.115 -4.085 29 3HG2 ILE 4 1HG2 ILE 4 0.352 -2.489 -5.293 30 1HD1 ILE 4 2HD1 ILE 4 -2.173 -0.577 -5.229 31 2HD1 ILE 4 3HD1 ILE 4 -1.684 -1.957 -4.210 32 3HD1 ILE 4 1HD1 ILE 4 -2.566 -0.589 -3.494 33 H ASN 5 H ASN 5 1.724 1.987 -7.016 34 HA ASN 5 HA ASN 5 1.475 4.735 -5.860 35 1HB ASN 5 1HB ASN 5 1.607 5.605 -8.107 36 2HB ASN 5 2HB ASN 5 2.912 4.509 -7.727 37 1HD2 ASN 5 1HD2 ASN 5 2.118 2.296 -10.470 38 2HD2 ASN 5 2HD2 ASN 5 3.070 2.494 -8.909 39 H VAL 6 H VAL 6 -0.400 4.650 -4.733 40 HA VAL 6 HA VAL 6 -2.969 5.148 -6.276 41 HB VAL 6 HB VAL 6 -2.764 3.058 -4.010 42 1HG1 VAL 6 3HG2 VAL 6 -4.863 4.417 -3.707 43 2HG1 VAL 6 1HG2 VAL 6 -5.335 4.085 -5.394 44 3HG1 VAL 6 2HG2 VAL 6 -5.233 2.765 -4.199 45 1HG2 VAL 6 1HG1 VAL 6 -3.663 2.712 -6.947 46 2HG2 VAL 6 2HG1 VAL 6 -2.189 2.040 -6.204 47 3HG2 VAL 6 3HG1 VAL 6 -3.772 1.461 -5.679 48 H SER 7 H SER 7 -3.509 7.081 -5.608 49 HA SER 7 HA SER 7 -2.386 8.313 -3.138 50 1HB SER 7 1HB SER 7 -3.421 10.423 -3.876 51 2HB SER 7 2HB SER 7 -2.445 9.670 -5.136 52 HG SER 7 HG SER 7 -4.382 8.836 -6.032 53 H CYS 8 H CYS 8 -3.276 8.160 -1.231 54 HA CYS 8 HA CYS 8 -6.136 7.214 -0.889 55 1HB CYS 8 1HB CYS 8 -3.978 7.629 1.291 56 2HB CYS 8 2HB CYS 8 -5.512 6.791 1.478 57 H THR 9 H THR 9 -7.530 7.976 0.575 58 HA THR 9 HA THR 9 -7.259 10.815 1.690 59 HB THR 9 HB THR 9 -9.142 10.728 0.140 60 HG1 THR 9 HG1 THR 9 -9.855 10.932 2.863 61 1HG2 THR 9 3HG2 THR 9 -10.535 8.720 2.030 62 2HG2 THR 9 1HG2 THR 9 -11.296 9.615 0.692 63 3HG2 THR 9 2HG2 THR 9 -10.044 8.409 0.344 64 H GLY 10 H GLY 10 -8.160 7.434 2.397 65 1HA GLY 10 1HA GLY 10 -7.047 7.727 5.178 66 2HA GLY 10 2HA GLY 10 -8.725 7.163 5.114 67 H SER 11 H SER 11 -7.616 5.322 6.184 68 HA SER 11 HA SER 11 -5.872 3.459 4.691 69 1HB SER 11 1HB SER 11 -7.492 2.969 7.258 70 2HB SER 11 2HB SER 11 -6.371 1.813 6.537 71 HG SER 11 HG SER 11 -5.394 3.108 8.092 72 HA PRO 12 HA PRO 12 -9.923 0.710 3.798 73 1HB PRO 12 1HB PRO 12 -11.827 3.058 3.275 74 2HB PRO 12 2HB PRO 12 -12.212 1.401 3.789 75 1HG PRO 12 2HG PRO 12 -12.155 3.371 5.645 76 2HG PRO 12 1HG PRO 12 -11.384 1.814 6.034 77 1HD PRO 12 1HD PRO 12 -10.028 4.405 5.110 78 2HD PRO 12 2HD PRO 12 -9.542 3.282 6.412 79 H GLN 13 H GLN 13 -9.031 3.646 2.064 80 HA GLN 13 HA GLN 13 -9.968 3.000 -0.613 81 1HB GLN 13 1HB GLN 13 -7.431 4.568 0.215 82 2HB GLN 13 2HB GLN 13 -8.079 4.513 -1.416 83 1HG GLN 13 1HG GLN 13 -9.529 5.721 1.010 84 2HG GLN 13 2HG GLN 13 -8.630 6.602 -0.200 85 1HE2 GLN 13 1HE2 GLN 13 -11.345 6.475 -2.595 86 2HE2 GLN 13 2HE2 GLN 13 -9.551 6.806 -2.358 87 H CYS 14 H CYS 14 -6.863 2.071 0.922 88 HA CYS 14 HA CYS 14 -5.766 0.776 -1.502 89 1HB CYS 14 1HB CYS 14 -4.924 0.477 1.457 90 2HB CYS 14 2HB CYS 14 -3.933 0.077 0.040 91 H ILE 15 H ILE 15 -8.096 -0.562 0.771 92 HA ILE 15 HA ILE 15 -7.260 -3.306 0.869 93 HB ILE 15 HB ILE 15 -10.144 -2.254 0.824 94 1HG1 ILE 15 2HG1 ILE 15 -8.870 -1.129 2.616 95 2HG1 ILE 15 1HG1 ILE 15 -10.175 -2.106 3.198 96 1HG2 ILE 15 3HG2 ILE 15 -9.131 -4.982 1.847 97 2HG2 ILE 15 1HG2 ILE 15 -10.772 -4.336 2.113 98 3HG2 ILE 15 2HG2 ILE 15 -10.217 -4.690 0.474 99 1HD1 ILE 15 3HD1 ILE 15 -7.196 -2.927 3.298 100 2HD1 ILE 15 1HD1 ILE 15 -8.144 -2.284 4.657 101 3HD1 ILE 15 2HD1 ILE 15 -8.536 -3.881 3.979 102 H LYS 16 H LYS 16 -9.599 -1.931 -1.574 103 HA LYS 16 HA LYS 16 -9.820 -4.336 -3.162 104 1HB LYS 16 1HB LYS 16 -10.345 -1.363 -3.778 105 2HB LYS 16 2HB LYS 16 -10.487 -2.586 -5.003 106 1HG LYS 16 1HG LYS 16 -12.664 -2.262 -4.243 107 2HG LYS 16 2HG LYS 16 -12.197 -3.844 -3.645 108 1HD LYS 16 1HD LYS 16 -11.827 -2.895 -1.350 109 2HD LYS 16 2HD LYS 16 -12.155 -1.265 -1.919 110 1HE LYS 16 1HE LYS 16 -14.201 -3.597 -1.965 111 2HE LYS 16 2HE LYS 16 -14.058 -2.420 -0.663 112 1HZ LYS 16 2HZ LYS 16 -14.606 -0.649 -2.240 113 2HZ LYS 16 3HZ LYS 16 -14.746 -1.737 -3.477 114 3HZ LYS 16 1HZ LYS 16 -15.797 -1.793 -2.203 115 HA PRO 17 HA PRO 17 -6.294 -2.931 -6.221 116 1HB PRO 17 1HB PRO 17 -4.390 -1.058 -5.416 117 2HB PRO 17 2HB PRO 17 -5.872 -0.663 -6.282 118 1HG PRO 17 1HG PRO 17 -5.421 -0.512 -3.293 119 2HG PRO 17 2HG PRO 17 -6.130 0.724 -4.360 120 1HD PRO 17 1HD PRO 17 -7.746 -0.898 -2.912 121 2HD PRO 17 2HD PRO 17 -8.208 -0.499 -4.586 122 H CYS 18 H CYS 18 -5.140 -2.860 -2.780 123 HA CYS 18 HA CYS 18 -2.782 -4.561 -3.179 124 1HB CYS 18 1HB CYS 18 -4.507 -4.030 -0.674 125 2HB CYS 18 2HB CYS 18 -3.055 -5.027 -0.652 126 H LYS 19 H LYS 19 -6.029 -5.502 -1.947 127 HA LYS 19 HA LYS 19 -5.542 -8.350 -1.786 128 1HB LYS 19 2HB LYS 19 -7.285 -7.057 -0.584 129 2HB LYS 19 1HB LYS 19 -8.169 -6.761 -2.059 130 1HG LYS 19 2HG LYS 19 -7.661 -9.609 -1.006 131 2HG LYS 19 1HG LYS 19 -8.916 -8.596 -0.327 132 1HD LYS 19 1HD LYS 19 -8.808 -9.493 -3.263 133 2HD LYS 19 2HD LYS 19 -9.791 -10.193 -1.982 134 1HE LYS 19 1HE LYS 19 -11.029 -7.979 -1.715 135 2HE LYS 19 2HE LYS 19 -10.091 -7.307 -3.057 136 1HZ LYS 19 2HZ LYS 19 -11.880 -9.675 -3.251 137 2HZ LYS 19 3HZ LYS 19 -12.210 -8.156 -3.813 138 3HZ LYS 19 1HZ LYS 19 -10.998 -9.046 -4.498 139 H ASP 20 H ASP 20 -7.313 -6.622 -4.400 140 HA ASP 20 HA ASP 20 -7.521 -8.965 -6.153 141 1HB ASP 20 1HB ASP 20 -7.705 -5.966 -6.873 142 2HB ASP 20 2HB ASP 20 -8.036 -7.259 -8.005 143 H ALA 21 H ALA 21 -4.831 -6.614 -5.924 144 HA ALA 21 HA ALA 21 -3.437 -7.521 -8.376 145 1HB ALA 21 2HB ALA 21 -2.847 -5.350 -7.334 146 2HB ALA 21 3HB ALA 21 -2.288 -6.162 -5.850 147 3HB ALA 21 1HB ALA 21 -1.418 -6.399 -7.382 148 H GLY 22 H GLY 22 -2.893 -8.379 -4.928 149 1HA GLY 22 2HA GLY 22 -2.743 -11.117 -5.001 150 2HA GLY 22 1HA GLY 22 -1.159 -10.765 -5.687 151 H MET 23 H MET 23 -2.948 -9.212 -3.004 152 HA MET 23 HA MET 23 -0.871 -10.194 -0.976 153 1HB MET 23 1HB MET 23 -1.762 -7.238 -1.336 154 2HB MET 23 2HB MET 23 -0.844 -7.851 0.016 155 1HG MET 23 1HG MET 23 0.910 -7.047 -1.187 156 2HG MET 23 2HG MET 23 0.923 -8.690 -1.822 157 1HE MET 23 3HE MET 23 2.426 -7.426 -3.753 158 2HE MET 23 2HE MET 23 1.767 -6.155 -4.829 159 3HE MET 23 1HE MET 23 2.055 -5.802 -3.100 160 H ARG 24 H ARG 24 -1.611 -9.298 1.259 161 HA ARG 24 HA ARG 24 -4.303 -10.615 1.791 162 1HB ARG 24 1HB ARG 24 -2.155 -9.721 3.802 163 2HB ARG 24 2HB ARG 24 -3.679 -10.487 4.212 164 1HG ARG 24 1HG ARG 24 -3.042 -12.549 2.948 165 2HG ARG 24 2HG ARG 24 -1.505 -11.828 2.495 166 1HD ARG 24 2HD ARG 24 -2.398 -12.341 5.415 167 2HD ARG 24 1HD ARG 24 -1.404 -13.442 4.454 168 HE ARG 24 HE ARG 24 -0.110 -10.809 4.473 169 1HH1 ARG 24 2HH2 ARG 24 -0.702 -13.568 6.635 170 2HH1 ARG 24 1HH2 ARG 24 0.811 -13.162 7.591 171 1HH2 ARG 24 1HH1 ARG 24 1.591 -10.440 5.631 172 2HH2 ARG 24 2HH1 ARG 24 2.019 -11.511 7.059 173 H PHE 25 H PHE 25 -2.664 -7.623 2.990 174 HA PHE 25 HA PHE 25 -5.435 -6.333 3.320 175 1HB PHE 25 1HB PHE 25 -3.005 -5.866 5.164 176 2HB PHE 25 2HB PHE 25 -4.613 -5.236 5.361 177 HD1 PHE 25 HD2 PHE 25 -6.590 -6.894 5.803 178 HD2 PHE 25 HD1 PHE 25 -2.456 -8.049 6.123 179 HE1 PHE 25 HE2 PHE 25 -7.227 -8.857 7.148 180 HE2 PHE 25 HE1 PHE 25 -3.111 -10.002 7.461 181 HZ PHE 25 HZ PHE 25 -5.494 -10.414 7.975 182 H GLY 26 H GLY 26 -5.434 -4.066 3.437 183 1HA GLY 26 1HA GLY 26 -3.337 -2.595 1.696 184 2HA GLY 26 2HA GLY 26 -5.058 -2.325 1.528 185 H LYS 27 H LYS 27 -2.277 -1.690 3.422 186 HA LYS 27 HA LYS 27 -3.846 0.045 5.410 187 1HB LYS 27 1HB LYS 27 -1.895 -0.197 6.975 188 2HB LYS 27 2HB LYS 27 -2.921 -1.573 6.718 189 1HG LYS 27 2HG LYS 27 -0.932 -2.640 6.835 190 2HG LYS 27 1HG LYS 27 -1.080 -2.528 5.100 191 1HD LYS 27 1HD LYS 27 0.491 -0.468 5.191 192 2HD LYS 27 2HD LYS 27 0.628 -0.721 6.930 193 1HE LYS 27 1HE LYS 27 1.545 -3.079 6.468 194 2HE LYS 27 2HE LYS 27 1.445 -2.753 4.731 195 1HZ LYS 27 3HZ LYS 27 3.001 -0.898 5.053 196 2HZ LYS 27 1HZ LYS 27 3.091 -1.205 6.674 197 3HZ LYS 27 2HZ LYS 27 3.658 -2.316 5.591 198 H CYS 28 H CYS 28 -3.709 2.102 5.001 199 HA CYS 28 HA CYS 28 -1.640 3.060 3.016 200 1HB CYS 28 1HB CYS 28 -4.192 3.350 2.647 201 2HB CYS 28 2HB CYS 28 -4.084 4.719 3.763 202 H MET 29 H MET 29 -0.089 4.352 3.487 203 HA MET 29 HA MET 29 0.162 5.905 6.094 204 1HB MET 29 1HB MET 29 2.072 5.392 3.710 205 2HB MET 29 2HB MET 29 2.431 6.580 4.939 206 1HG MET 29 1HG MET 29 3.611 4.555 5.504 207 2HG MET 29 2HG MET 29 2.411 4.910 6.758 208 1HE MET 29 1HE MET 29 2.725 2.496 7.684 209 2HE MET 29 3HE MET 29 2.411 0.997 6.766 210 3HE MET 29 2HE MET 29 3.850 1.987 6.383 211 H ASN 30 H ASN 30 1.436 8.225 5.140 212 HA ASN 30 HA ASN 30 -0.940 9.914 4.828 213 1HB ASN 30 1HB ASN 30 2.044 10.662 4.628 214 2HB ASN 30 2HB ASN 30 0.740 11.833 4.570 215 1HD2 ASN 30 1HD2 ASN 30 0.154 11.714 8.128 216 2HD2 ASN 30 2HD2 ASN 30 -0.535 12.222 6.498 217 H ARG 31 H ARG 31 -2.025 9.633 3.081 218 HA ARG 31 HA ARG 31 -2.785 9.511 0.896 219 1HB ARG 31 1HB ARG 31 -0.597 11.573 0.230 220 2HB ARG 31 2HB ARG 31 -1.953 11.129 -0.800 221 1HG ARG 31 1HG ARG 31 -3.550 11.852 1.090 222 2HG ARG 31 2HG ARG 31 -2.155 12.530 1.922 223 1HD ARG 31 1HD ARG 31 -1.693 14.048 -0.026 224 2HD ARG 31 2HD ARG 31 -3.003 13.332 -0.955 225 HE ARG 31 HE ARG 31 -3.260 15.302 1.301 226 1HH1 ARG 31 2HH2 ARG 31 -5.061 12.936 -0.655 227 2HH1 ARG 31 1HH2 ARG 31 -6.641 13.769 -0.230 228 1HH2 ARG 31 1HH1 ARG 31 -5.113 16.165 1.717 229 2HH2 ARG 31 2HH1 ARG 31 -6.664 15.472 1.021 230 H LYS 32 H LYS 32 -0.570 7.515 1.597 231 HA LYS 32 HA LYS 32 -0.001 6.627 -1.290 232 1HB LYS 32 1HB LYS 32 2.136 6.890 0.935 233 2HB LYS 32 2HB LYS 32 2.359 5.976 -0.556 234 1HG LYS 32 1HG LYS 32 1.976 8.059 -1.922 235 2HG LYS 32 2HG LYS 32 1.831 9.002 -0.437 236 1HD LYS 32 1HD LYS 32 4.153 8.312 0.250 237 2HD LYS 32 2HD LYS 32 4.339 7.364 -1.219 238 1HE LYS 32 1HE LYS 32 3.863 10.428 -1.154 239 2HE LYS 32 2HE LYS 32 5.446 9.662 -1.252 240 1HZ LYS 32 1HZ LYS 32 4.795 8.655 -3.371 241 2HZ LYS 32 2HZ LYS 32 3.304 9.364 -3.297 242 3HZ LYS 32 3HZ LYS 32 4.658 10.301 -3.435 243 H CYS 33 H CYS 33 -0.746 4.668 -1.502 244 HA CYS 33 HA CYS 33 -1.487 2.840 0.640 245 1HB CYS 33 1HB CYS 33 -1.169 2.468 -2.398 246 2HB CYS 33 2HB CYS 33 -1.704 1.143 -1.350 247 H HIS 34 H HIS 34 -0.513 1.183 1.631 248 HA HIS 34 HA HIS 34 2.032 -0.073 0.464 249 1HB HIS 34 1HB HIS 34 1.577 0.728 3.409 250 2HB HIS 34 2HB HIS 34 2.728 -0.501 2.929 251 HD1 HIS 34 HD1 HIS 34 5.114 0.257 2.018 252 HD2 HIS 34 HD2 HIS 34 2.170 3.346 2.487 253 HE1 HIS 34 HE1 HIS 34 6.202 2.579 1.777 254 HE2 HIS 34 HE2 HIS 34 4.516 4.512 2.041 255 H CYS 35 H CYS 35 1.506 -2.044 -0.049 256 HA CYS 35 HA CYS 35 -0.821 -3.504 1.146 257 1HB CYS 35 1HB CYS 35 1.206 -4.476 -0.970 258 2HB CYS 35 2HB CYS 35 -0.338 -5.237 -0.527 259 H THR 36 H THR 36 -0.736 -5.484 2.194 260 HA THR 36 HA THR 36 1.862 -6.191 3.674 261 HB THR 36 HB THR 36 -1.036 -6.865 4.430 262 HG1 THR 36 HG1 THR 36 -0.456 -4.680 4.625 263 1HG2 THR 36 3HG2 THR 36 1.585 -7.266 6.025 264 2HG2 THR 36 1HG2 THR 36 -0.065 -7.509 6.650 265 3HG2 THR 36 2HG2 THR 36 0.556 -8.563 5.364 266 HA PRO 37 HA PRO 37 1.232 -9.446 0.370 267 1HB PRO 37 1HB PRO 37 3.841 -10.401 0.138 268 2HB PRO 37 2HB PRO 37 3.276 -8.870 -0.539 269 1HG PRO 37 2HG PRO 37 4.722 -9.301 2.130 270 2HG PRO 37 1HG PRO 37 5.129 -8.135 0.847 271 1HD PRO 37 1HD PRO 37 3.658 -7.370 3.031 272 2HD PRO 37 2HD PRO 37 3.263 -6.710 1.413 273 H LYS 38 H LYS 38 1.097 -11.643 0.171 274 HA LYS 38 HA LYS 38 0.707 -13.174 2.713 275 1HB LYS 38 1HB LYS 38 -0.849 -13.166 0.638 276 2HB LYS 38 2HB LYS 38 0.307 -14.177 -0.185 277 1HG LYS 38 1HG LYS 38 -1.162 -14.842 2.455 278 2HG LYS 38 2HG LYS 38 -1.708 -15.325 0.867 279 1HD LYS 38 1HD LYS 38 0.859 -16.324 2.245 280 2HD LYS 38 2HD LYS 38 -0.667 -17.178 2.129 281 1HE LYS 38 1HE LYS 38 -0.468 -17.255 -0.404 282 2HE LYS 38 2HE LYS 38 1.085 -16.414 -0.306 283 1HZ LYS 38 3HZ LYS 38 0.499 -19.059 0.931 284 2HZ LYS 38 1HZ LYS 38 1.387 -18.801 -0.438 285 3HZ LYS 38 2HZ LYS 38 1.946 -18.269 1.022 No H/Q in entry = 285 Start of MODEL 10 Raw file had 289 H/Q atoms Start of MODEL 10 1 1H GLY 1 1H GLY 1 5.566 -4.044 4.927 2 2H GLY 1 2H GLY 1 4.020 -4.111 5.506 3 3H GLY 1 3H GLY 1 4.377 -4.755 4.027 4 1HA GLY 1 1HA GLY 1 3.204 -2.607 3.798 5 2HA GLY 1 2HA GLY 1 4.481 -1.863 4.749 6 H VAL 2 H VAL 2 3.744 -3.420 1.690 7 HA VAL 2 HA VAL 2 6.390 -2.536 0.481 8 HB VAL 2 HB VAL 2 5.830 -3.829 -1.538 9 1HG1 VAL 2 3HG2 VAL 2 7.289 -4.773 0.259 10 2HG1 VAL 2 1HG2 VAL 2 5.875 -5.521 1.038 11 3HG1 VAL 2 2HG2 VAL 2 6.387 -6.044 -0.586 12 1HG2 VAL 2 2HG1 VAL 2 3.337 -4.054 -1.475 13 2HG2 VAL 2 3HG1 VAL 2 4.107 -5.646 -1.512 14 3HG2 VAL 2 1HG1 VAL 2 3.438 -5.023 0.011 15 HA PRO 3 HA PRO 3 3.919 1.072 -0.812 16 1HB PRO 3 1HB PRO 3 5.847 2.560 -2.158 17 2HB PRO 3 2HB PRO 3 5.772 2.360 -0.407 18 1HG PRO 3 1HG PRO 3 7.513 0.806 -2.376 19 2HG PRO 3 2HG PRO 3 8.004 1.566 -0.842 20 1HD PRO 3 1HD PRO 3 7.435 -1.129 -1.011 21 2HD PRO 3 2HD PRO 3 7.022 -0.202 0.464 22 H ILE 4 H ILE 4 2.392 0.771 -2.242 23 HA ILE 4 HA ILE 4 3.048 0.514 -5.229 24 HB ILE 4 HB ILE 4 0.841 -0.301 -5.714 25 1HG1 ILE 4 2HG1 ILE 4 0.198 -0.591 -2.715 26 2HG1 ILE 4 1HG1 ILE 4 -0.425 0.669 -3.767 27 1HG2 ILE 4 2HG2 ILE 4 2.711 -1.925 -5.330 28 2HG2 ILE 4 3HG2 ILE 4 2.182 -2.145 -3.645 29 3HG2 ILE 4 1HG2 ILE 4 1.128 -2.642 -4.988 30 1HD1 ILE 4 2HD1 ILE 4 -1.579 -1.007 -5.232 31 2HD1 ILE 4 3HD1 ILE 4 -1.051 -2.312 -4.136 32 3HD1 ILE 4 1HD1 ILE 4 -2.141 -1.037 -3.546 33 H ASN 5 H ASN 5 2.348 2.103 -6.533 34 HA ASN 5 HA ASN 5 1.650 4.713 -5.246 35 1HB ASN 5 1HB ASN 5 2.047 5.782 -7.365 36 2HB ASN 5 2HB ASN 5 3.382 4.775 -6.859 37 1HD2 ASN 5 1HD2 ASN 5 3.247 2.750 -9.849 38 2HD2 ASN 5 2HD2 ASN 5 3.915 2.884 -8.140 39 H VAL 6 H VAL 6 -0.349 4.486 -4.474 40 HA VAL 6 HA VAL 6 -2.696 4.672 -6.408 41 HB VAL 6 HB VAL 6 -2.602 2.693 -4.038 42 1HG1 VAL 6 3HG2 VAL 6 -4.863 3.771 -4.121 43 2HG1 VAL 6 1HG2 VAL 6 -5.015 3.366 -5.851 44 3HG1 VAL 6 2HG2 VAL 6 -4.950 2.078 -4.619 45 1HG2 VAL 6 1HG1 VAL 6 -2.971 2.153 -7.061 46 2HG2 VAL 6 2HG1 VAL 6 -1.561 1.696 -6.074 47 3HG2 VAL 6 3HG1 VAL 6 -3.126 0.933 -5.769 48 H SER 7 H SER 7 -3.504 6.563 -5.925 49 HA SER 7 HA SER 7 -2.707 8.090 -3.557 50 1HB SER 7 1HB SER 7 -4.020 9.966 -4.474 51 2HB SER 7 2HB SER 7 -2.951 9.228 -5.664 52 HG SER 7 HG SER 7 -5.734 8.729 -5.377 53 H CYS 8 H CYS 8 -3.510 7.868 -1.635 54 HA CYS 8 HA CYS 8 -6.187 6.669 -1.093 55 1HB CYS 8 1HB CYS 8 -4.113 7.749 0.928 56 2HB CYS 8 2HB CYS 8 -5.499 6.697 1.286 57 H THR 9 H THR 9 -7.774 7.402 0.183 58 HA THR 9 HA THR 9 -7.790 10.205 1.331 59 HB THR 9 HB THR 9 -8.946 10.569 -0.755 60 HG1 THR 9 HG1 THR 9 -9.609 11.556 1.152 61 1HG2 THR 9 2HG2 THR 9 -9.933 8.322 -1.331 62 2HG2 THR 9 3HG2 THR 9 -11.103 8.497 0.001 63 3HG2 THR 9 1HG2 THR 9 -11.136 9.628 -1.368 64 H GLY 10 H GLY 10 -7.033 8.590 2.917 65 1HA GLY 10 1HA GLY 10 -7.863 7.885 5.224 66 2HA GLY 10 2HA GLY 10 -9.319 7.237 4.488 67 H SER 11 H SER 11 -7.587 5.813 6.141 68 HA SER 11 HA SER 11 -5.801 3.996 4.667 69 1HB SER 11 1HB SER 11 -6.979 3.687 7.486 70 2HB SER 11 2HB SER 11 -5.804 2.584 6.762 71 HG SER 11 HG SER 11 -4.428 4.365 6.430 72 HA PRO 12 HA PRO 12 -9.449 0.627 4.595 73 1HB PRO 12 1HB PRO 12 -11.749 2.619 4.197 74 2HB PRO 12 2HB PRO 12 -11.792 0.982 4.890 75 1HG PRO 12 1HG PRO 12 -11.803 3.120 6.555 76 2HG PRO 12 2HG PRO 12 -10.757 1.735 6.952 77 1HD PRO 12 2HD PRO 12 -9.948 4.386 5.631 78 2HD PRO 12 1HD PRO 12 -9.135 3.488 6.947 79 H GLN 13 H GLN 13 -9.232 3.523 2.625 80 HA GLN 13 HA GLN 13 -10.328 2.629 0.098 81 1HB GLN 13 1HB GLN 13 -7.906 4.491 0.597 82 2HB GLN 13 2HB GLN 13 -8.709 4.312 -0.946 83 1HG GLN 13 2HG GLN 13 -9.944 5.486 1.602 84 2HG GLN 13 1HG GLN 13 -9.392 6.360 0.193 85 1HE2 GLN 13 1HE2 GLN 13 -13.200 5.609 0.093 86 2HE2 GLN 13 2HE2 GLN 13 -12.120 5.911 1.554 87 H CYS 14 H CYS 14 -7.056 2.005 1.397 88 HA CYS 14 HA CYS 14 -5.979 0.794 -1.075 89 1HB CYS 14 1HB CYS 14 -5.031 0.727 1.866 90 2HB CYS 14 2HB CYS 14 -4.074 0.142 0.493 91 H ILE 15 H ILE 15 -8.067 -0.703 1.284 92 HA ILE 15 HA ILE 15 -6.983 -3.378 1.317 93 HB ILE 15 HB ILE 15 -9.906 -2.549 1.710 94 1HG1 ILE 15 1HG1 ILE 15 -7.695 -2.994 3.828 95 2HG1 ILE 15 2HG1 ILE 15 -8.223 -1.420 3.283 96 1HG2 ILE 15 2HG2 ILE 15 -9.726 -5.033 1.310 97 2HG2 ILE 15 3HG2 ILE 15 -8.493 -5.165 2.586 98 3HG2 ILE 15 1HG2 ILE 15 -10.169 -4.709 2.982 99 1HD1 ILE 15 2HD1 ILE 15 -10.558 -1.837 4.131 100 2HD1 ILE 15 3HD1 ILE 15 -9.999 -3.386 4.827 101 3HD1 ILE 15 1HD1 ILE 15 -9.302 -1.854 5.396 102 H LYS 16 H LYS 16 -9.590 -2.146 -0.900 103 HA LYS 16 HA LYS 16 -9.650 -4.636 -2.474 104 1HB LYS 16 1HB LYS 16 -11.592 -3.160 -2.278 105 2HB LYS 16 2HB LYS 16 -10.812 -1.882 -3.182 106 1HG LYS 16 1HG LYS 16 -10.698 -3.356 -5.208 107 2HG LYS 16 2HG LYS 16 -11.376 -4.707 -4.314 108 1HD LYS 16 1HD LYS 16 -12.810 -2.026 -4.851 109 2HD LYS 16 2HD LYS 16 -12.998 -3.458 -5.836 110 1HE LYS 16 1HE LYS 16 -13.826 -3.265 -2.857 111 2HE LYS 16 2HE LYS 16 -14.904 -3.078 -4.233 112 1HZ LYS 16 1HZ LYS 16 -14.416 -5.371 -4.889 113 2HZ LYS 16 2HZ LYS 16 -13.394 -5.565 -3.605 114 3HZ LYS 16 3HZ LYS 16 -15.006 -5.314 -3.347 115 HA PRO 17 HA PRO 17 -6.615 -2.396 -5.757 116 1HB PRO 17 1HB PRO 17 -5.159 -0.656 -3.685 117 2HB PRO 17 2HB PRO 17 -5.315 -0.410 -5.440 118 1HG PRO 17 2HG PRO 17 -6.928 0.975 -3.745 119 2HG PRO 17 1HG PRO 17 -7.626 0.277 -5.227 120 1HD PRO 17 1HD PRO 17 -7.806 -0.799 -2.373 121 2HD PRO 17 2HD PRO 17 -9.064 -0.718 -3.639 122 H CYS 18 H CYS 18 -5.468 -2.932 -2.393 123 HA CYS 18 HA CYS 18 -3.024 -4.439 -3.043 124 1HB CYS 18 1HB CYS 18 -4.814 -4.448 -0.526 125 2HB CYS 18 2HB CYS 18 -3.285 -5.326 -0.653 126 H LYS 19 H LYS 19 -6.333 -5.627 -2.215 127 HA LYS 19 HA LYS 19 -5.887 -8.460 -2.596 128 1HB LYS 19 1HB LYS 19 -7.855 -7.373 -1.459 129 2HB LYS 19 2HB LYS 19 -8.435 -6.779 -3.006 130 1HG LYS 19 2HG LYS 19 -8.754 -9.194 -3.779 131 2HG LYS 19 1HG LYS 19 -8.165 -9.746 -2.218 132 1HD LYS 19 1HD LYS 19 -10.593 -9.854 -2.211 133 2HD LYS 19 2HD LYS 19 -10.078 -8.650 -1.052 134 1HE LYS 19 1HE LYS 19 -12.061 -7.831 -2.211 135 2HE LYS 19 2HE LYS 19 -10.714 -6.792 -2.646 136 1HZ LYS 19 1HZ LYS 19 -11.813 -8.988 -4.340 137 2HZ LYS 19 2HZ LYS 19 -12.045 -7.369 -4.573 138 3HZ LYS 19 3HZ LYS 19 -10.540 -8.023 -4.763 139 H ASP 20 H ASP 20 -7.186 -6.153 -5.033 140 HA ASP 20 HA ASP 20 -7.248 -8.085 -7.243 141 1HB ASP 20 1HB ASP 20 -7.227 -4.994 -7.271 142 2HB ASP 20 2HB ASP 20 -7.388 -5.959 -8.724 143 H ALA 21 H ALA 21 -4.581 -5.968 -6.182 144 HA ALA 21 HA ALA 21 -2.821 -6.521 -8.521 145 1HB ALA 21 2HB ALA 21 -2.441 -4.524 -7.084 146 2HB ALA 21 3HB ALA 21 -2.107 -5.555 -5.671 147 3HB ALA 21 1HB ALA 21 -1.009 -5.570 -7.070 148 H GLY 22 H GLY 22 -2.905 -7.870 -5.195 149 1HA GLY 22 1HA GLY 22 -2.771 -10.542 -5.427 150 2HA GLY 22 2HA GLY 22 -1.148 -10.239 -6.035 151 H MET 23 H MET 23 -3.031 -8.884 -3.309 152 HA MET 23 HA MET 23 -0.983 -9.893 -1.288 153 1HB MET 23 1HB MET 23 -1.867 -6.929 -1.558 154 2HB MET 23 2HB MET 23 -0.941 -7.597 -0.228 155 1HG MET 23 2HG MET 23 0.797 -6.719 -1.404 156 2HG MET 23 1HG MET 23 0.826 -8.327 -2.125 157 1HE MET 23 3HE MET 23 2.303 -6.937 -3.971 158 2HE MET 23 2HE MET 23 1.625 -5.638 -5.000 159 3HE MET 23 1HE MET 23 1.906 -5.345 -3.257 160 H ARG 24 H ARG 24 -1.659 -9.439 0.940 161 HA ARG 24 HA ARG 24 -4.444 -10.488 1.354 162 1HB ARG 24 1HB ARG 24 -2.445 -11.565 2.376 163 2HB ARG 24 2HB ARG 24 -2.068 -10.106 3.272 164 1HG ARG 24 2HG ARG 24 -4.189 -10.314 4.579 165 2HG ARG 24 1HG ARG 24 -4.671 -11.693 3.600 166 1HD ARG 24 1HD ARG 24 -3.813 -12.423 5.792 167 2HD ARG 24 2HD ARG 24 -2.821 -13.081 4.493 168 HE ARG 24 HE ARG 24 -1.409 -10.737 5.214 169 1HH1 ARG 24 2HH2 ARG 24 -2.493 -13.598 7.022 170 2HH1 ARG 24 1HH2 ARG 24 -1.072 -13.426 8.171 171 1HH2 ARG 24 1HH1 ARG 24 0.151 -10.620 6.588 172 2HH2 ARG 24 2HH1 ARG 24 0.325 -11.849 7.939 173 H PHE 25 H PHE 25 -2.662 -7.964 3.254 174 HA PHE 25 HA PHE 25 -5.316 -6.496 3.623 175 1HB PHE 25 1HB PHE 25 -2.717 -6.137 5.239 176 2HB PHE 25 2HB PHE 25 -4.268 -5.427 5.587 177 HD1 PHE 25 HD2 PHE 25 -6.323 -7.324 5.748 178 HD2 PHE 25 HD1 PHE 25 -2.166 -7.950 6.680 179 HE1 PHE 25 HE2 PHE 25 -6.926 -9.183 7.242 180 HE2 PHE 25 HE1 PHE 25 -2.792 -9.787 8.185 181 HZ PHE 25 HZ PHE 25 -5.165 -10.417 8.463 182 H GLY 26 H GLY 26 -5.140 -4.159 3.899 183 1HA GLY 26 1HA GLY 26 -3.063 -2.711 2.175 184 2HA GLY 26 2HA GLY 26 -4.745 -2.563 1.706 185 H LYS 27 H LYS 27 -2.319 -1.560 3.871 186 HA LYS 27 HA LYS 27 -4.235 0.358 5.310 187 1HB LYS 27 1HB LYS 27 -2.695 0.516 7.193 188 2HB LYS 27 2HB LYS 27 -3.461 -1.032 7.060 189 1HG LYS 27 1HG LYS 27 -0.582 -0.621 6.030 190 2HG LYS 27 2HG LYS 27 -0.892 -0.781 7.736 191 1HD LYS 27 1HD LYS 27 -1.651 -2.933 5.655 192 2HD LYS 27 2HD LYS 27 -0.167 -2.898 6.593 193 1HE LYS 27 1HE LYS 27 -1.543 -2.989 8.758 194 2HE LYS 27 2HE LYS 27 -3.012 -3.148 7.786 195 1HZ LYS 27 1HZ LYS 27 -0.723 -5.049 7.743 196 2HZ LYS 27 2HZ LYS 27 -2.176 -5.295 8.488 197 3HZ LYS 27 3HZ LYS 27 -2.097 -5.197 6.840 198 H CYS 28 H CYS 28 -3.883 2.413 4.898 199 HA CYS 28 HA CYS 28 -1.737 3.071 2.913 200 1HB CYS 28 1HB CYS 28 -4.213 3.689 2.598 201 2HB CYS 28 2HB CYS 28 -3.967 4.988 3.774 202 H MET 29 H MET 29 -0.069 4.282 3.188 203 HA MET 29 HA MET 29 0.451 5.911 5.727 204 1HB MET 29 1HB MET 29 2.326 5.245 3.365 205 2HB MET 29 2HB MET 29 2.771 6.181 4.783 206 1HG MET 29 1HG MET 29 1.978 3.215 4.852 207 2HG MET 29 2HG MET 29 3.611 3.878 4.999 208 1HE MET 29 1HE MET 29 3.756 2.367 7.267 209 2HE MET 29 3HE MET 29 2.644 2.575 8.652 210 3HE MET 29 2HE MET 29 2.036 1.889 7.118 211 H ASN 30 H ASN 30 2.009 7.981 4.455 212 HA ASN 30 HA ASN 30 -0.182 9.907 4.244 213 1HB ASN 30 1HB ASN 30 2.824 10.298 3.662 214 2HB ASN 30 2HB ASN 30 1.649 11.597 3.685 215 1HD2 ASN 30 1HD2 ASN 30 3.079 10.452 7.268 216 2HD2 ASN 30 2HD2 ASN 30 3.707 9.749 5.687 217 H ARG 31 H ARG 31 -1.489 9.667 2.652 218 HA ARG 31 HA ARG 31 -2.510 9.516 0.577 219 1HB ARG 31 1HB ARG 31 -0.180 11.289 -0.388 220 2HB ARG 31 2HB ARG 31 -1.617 10.952 -1.332 221 1HG ARG 31 1HG ARG 31 -1.619 12.452 1.346 222 2HG ARG 31 2HG ARG 31 -1.692 13.163 -0.259 223 1HD ARG 31 1HD ARG 31 -3.901 11.878 -0.683 224 2HD ARG 31 2HD ARG 31 -3.837 11.322 0.979 225 HE ARG 31 HE ARG 31 -4.310 13.545 1.832 226 1HH1 ARG 31 2HH2 ARG 31 -4.166 13.574 -1.724 227 2HH1 ARG 31 1HH2 ARG 31 -5.022 15.197 -1.753 228 1HH2 ARG 31 1HH1 ARG 31 -5.274 15.383 1.674 229 2HH2 ARG 31 2HH1 ARG 31 -5.605 16.149 0.040 230 H LYS 32 H LYS 32 -0.291 7.379 1.103 231 HA LYS 32 HA LYS 32 -0.426 6.226 -1.731 232 1HB LYS 32 1HB LYS 32 2.220 6.502 -0.150 233 2HB LYS 32 2HB LYS 32 1.975 5.394 -1.495 234 1HG LYS 32 1HG LYS 32 1.359 7.383 -2.995 235 2HG LYS 32 2HG LYS 32 1.763 8.442 -1.656 236 1HD LYS 32 1HD LYS 32 3.685 8.480 -2.964 237 2HD LYS 32 2HD LYS 32 4.154 7.425 -1.653 238 1HE LYS 32 1HE LYS 32 3.187 6.434 -4.439 239 2HE LYS 32 2HE LYS 32 4.869 6.774 -4.058 240 1HZ LYS 32 2HZ LYS 32 4.816 5.045 -2.356 241 2HZ LYS 32 3HZ LYS 32 3.236 4.702 -2.691 242 3HZ LYS 32 1HZ LYS 32 4.398 4.433 -3.834 243 H CYS 33 H CYS 33 -1.074 4.251 -1.676 244 HA CYS 33 HA CYS 33 -1.660 2.693 0.668 245 1HB CYS 33 1HB CYS 33 -1.403 1.876 -2.290 246 2HB CYS 33 2HB CYS 33 -2.005 0.773 -1.042 247 H HIS 34 H HIS 34 -0.640 1.202 1.848 248 HA HIS 34 HA HIS 34 1.947 -0.114 0.830 249 1HB HIS 34 1HB HIS 34 1.377 1.033 3.624 250 2HB HIS 34 2HB HIS 34 2.442 -0.337 3.424 251 HD1 HIS 34 HD1 HIS 34 4.946 0.294 3.249 252 HD2 HIS 34 HD2 HIS 34 2.242 3.249 1.706 253 HE1 HIS 34 HE1 HIS 34 6.238 2.384 2.482 254 HE2 HIS 34 HE2 HIS 34 4.700 4.228 1.545 255 H CYS 35 H CYS 35 1.281 -2.006 0.243 256 HA CYS 35 HA CYS 35 -0.963 -3.499 1.549 257 1HB CYS 35 1HB CYS 35 0.928 -4.339 -0.747 258 2HB CYS 35 2HB CYS 35 -0.554 -5.171 -0.241 259 H THR 36 H THR 36 -0.769 -5.697 2.274 260 HA THR 36 HA THR 36 1.950 -6.485 3.504 261 HB THR 36 HB THR 36 -0.838 -7.151 4.592 262 HG1 THR 36 HG1 THR 36 1.260 -5.502 5.548 263 1HG2 THR 36 3HG2 THR 36 1.952 -7.809 5.749 264 2HG2 THR 36 1HG2 THR 36 0.391 -8.064 6.571 265 3HG2 THR 36 2HG2 THR 36 0.783 -8.995 5.111 266 HA PRO 37 HA PRO 37 1.005 -9.301 -0.076 267 1HB PRO 37 1HB PRO 37 3.787 -10.344 0.700 268 2HB PRO 37 2HB PRO 37 3.106 -10.093 -0.924 269 1HG PRO 37 2HG PRO 37 4.754 -8.220 0.113 270 2HG PRO 37 1HG PRO 37 3.247 -7.676 -0.670 271 1HD PRO 37 1HD PRO 37 3.791 -7.994 2.338 272 2HD PRO 37 2HD PRO 37 2.995 -6.656 1.467 273 H LYS 38 H LYS 38 0.372 -11.358 -0.454 274 HA LYS 38 HA LYS 38 -0.470 -12.936 1.939 275 1HB LYS 38 1HB LYS 38 -1.991 -12.412 -0.042 276 2HB LYS 38 2HB LYS 38 -0.990 -13.417 -1.066 277 1HG LYS 38 1HG LYS 38 -2.918 -14.696 -0.505 278 2HG LYS 38 2HG LYS 38 -1.584 -15.439 0.360 279 1HD LYS 38 1HD LYS 38 -2.335 -14.203 2.489 280 2HD LYS 38 2HD LYS 38 -3.649 -13.486 1.568 281 1HE LYS 38 1HE LYS 38 -4.615 -15.297 2.796 282 2HE LYS 38 2HE LYS 38 -4.592 -15.820 1.113 283 1HZ LYS 38 3HZ LYS 38 -2.608 -16.619 3.200 284 2HZ LYS 38 1HZ LYS 38 -3.828 -17.563 2.612 285 3HZ LYS 38 2HZ LYS 38 -2.575 -17.124 1.628 No H/Q in entry = 285 Start of MODEL 11 Raw file had 289 H/Q atoms Start of MODEL 11 1 1H GLY 1 1H GLY 1 5.476 -4.068 5.052 2 2H GLY 1 2H GLY 1 3.949 -4.466 5.542 3 3H GLY 1 3H GLY 1 4.558 -5.097 4.142 4 1HA GLY 1 2HA GLY 1 2.936 -3.313 3.674 5 2HA GLY 1 1HA GLY 1 3.925 -2.226 4.640 6 H VAL 2 H VAL 2 3.814 -4.112 1.696 7 HA VAL 2 HA VAL 2 6.325 -2.920 0.536 8 HB VAL 2 HB VAL 2 4.294 -4.894 -0.665 9 1HG1 VAL 2 1HG2 VAL 2 6.961 -3.930 -1.908 10 2HG1 VAL 2 2HG2 VAL 2 5.953 -5.270 -2.518 11 3HG1 VAL 2 3HG2 VAL 2 5.331 -3.615 -2.549 12 1HG2 VAL 2 2HG1 VAL 2 5.755 -5.886 1.162 13 2HG2 VAL 2 3HG1 VAL 2 6.120 -6.581 -0.423 14 3HG2 VAL 2 1HG1 VAL 2 7.210 -5.363 0.287 15 HA PRO 3 HA PRO 3 3.613 0.547 -0.743 16 1HB PRO 3 1HB PRO 3 5.440 2.165 -2.105 17 2HB PRO 3 2HB PRO 3 5.332 1.990 -0.353 18 1HG PRO 3 2HG PRO 3 7.236 0.547 -2.256 19 2HG PRO 3 1HG PRO 3 7.628 1.351 -0.716 20 1HD PRO 3 1HD PRO 3 7.269 -1.382 -0.884 21 2HD PRO 3 2HD PRO 3 6.754 -0.483 0.577 22 H ILE 4 H ILE 4 2.150 0.612 -2.272 23 HA ILE 4 HA ILE 4 2.890 0.172 -5.213 24 HB ILE 4 HB ILE 4 0.704 -0.577 -5.795 25 1HG1 ILE 4 2HG1 ILE 4 -0.183 -0.839 -2.861 26 2HG1 ILE 4 1HG1 ILE 4 -0.622 0.515 -3.883 27 1HG2 ILE 4 2HG2 ILE 4 2.453 -2.276 -5.249 28 2HG2 ILE 4 3HG2 ILE 4 1.815 -2.419 -3.594 29 3HG2 ILE 4 1HG2 ILE 4 0.817 -2.904 -4.986 30 1HD1 ILE 4 2HD1 ILE 4 -1.713 -1.063 -5.563 31 2HD1 ILE 4 3HD1 ILE 4 -1.446 -2.397 -4.408 32 3HD1 ILE 4 1HD1 ILE 4 -2.482 -1.018 -3.967 33 H ASN 5 H ASN 5 1.975 1.573 -6.681 34 HA ASN 5 HA ASN 5 1.556 4.348 -5.627 35 1HB ASN 5 1HB ASN 5 1.744 5.145 -7.896 36 2HB ASN 5 2HB ASN 5 3.088 4.137 -7.419 37 1HD2 ASN 5 1HD2 ASN 5 2.543 1.790 -10.111 38 2HD2 ASN 5 2HD2 ASN 5 3.410 2.094 -8.516 39 H VAL 6 H VAL 6 -0.362 4.211 -4.587 40 HA VAL 6 HA VAL 6 -2.877 4.515 -6.272 41 HB VAL 6 HB VAL 6 -2.656 2.544 -3.903 42 1HG1 VAL 6 3HG2 VAL 6 -4.812 3.815 -3.662 43 2HG1 VAL 6 1HG2 VAL 6 -5.245 3.436 -5.346 44 3HG1 VAL 6 2HG2 VAL 6 -5.114 2.140 -4.129 45 1HG2 VAL 6 1HG1 VAL 6 -3.516 2.065 -6.836 46 2HG2 VAL 6 2HG1 VAL 6 -2.016 1.489 -6.072 47 3HG2 VAL 6 3HG1 VAL 6 -3.572 0.852 -5.531 48 H SER 7 H SER 7 -3.477 6.482 -5.764 49 HA SER 7 HA SER 7 -2.450 7.915 -3.388 50 1HB SER 7 1HB SER 7 -3.564 9.930 -4.273 51 2HB SER 7 2HB SER 7 -2.566 9.118 -5.477 52 HG SER 7 HG SER 7 -4.582 9.745 -6.289 53 H CYS 8 H CYS 8 -3.306 7.818 -1.475 54 HA CYS 8 HA CYS 8 -6.065 6.729 -1.020 55 1HB CYS 8 1HB CYS 8 -3.919 7.526 1.057 56 2HB CYS 8 2HB CYS 8 -5.388 6.592 1.373 57 H THR 9 H THR 9 -7.566 7.463 0.309 58 HA THR 9 HA THR 9 -7.427 10.163 1.667 59 HB THR 9 HB THR 9 -8.577 10.784 -0.348 60 HG1 THR 9 HG1 THR 9 -10.435 11.557 0.641 61 1HG2 THR 9 2HG2 THR 9 -9.656 8.682 -1.172 62 2HG2 THR 9 3HG2 THR 9 -10.799 8.712 0.197 63 3HG2 THR 9 1HG2 THR 9 -10.828 10.007 -1.019 64 H GLY 10 H GLY 10 -6.748 8.420 3.124 65 1HA GLY 10 2HA GLY 10 -7.572 7.551 5.362 66 2HA GLY 10 1HA GLY 10 -9.076 7.049 4.610 67 H SER 11 H SER 11 -7.461 5.397 6.113 68 HA SER 11 HA SER 11 -5.786 3.548 4.565 69 1HB SER 11 1HB SER 11 -7.176 3.102 7.265 70 2HB SER 11 2HB SER 11 -6.055 1.967 6.510 71 HG SER 11 HG SER 11 -5.031 3.381 7.924 72 HA PRO 12 HA PRO 12 -9.736 0.571 4.001 73 1HB PRO 12 1HB PRO 12 -11.774 2.825 3.581 74 2HB PRO 12 2HB PRO 12 -12.048 1.158 4.135 75 1HG PRO 12 1HG PRO 12 -11.970 3.152 5.965 76 2HG PRO 12 2HG PRO 12 -11.104 1.637 6.322 77 1HD PRO 12 1HD PRO 12 -9.931 4.275 5.286 78 2HD PRO 12 2HD PRO 12 -9.313 3.197 6.571 79 H GLN 13 H GLN 13 -9.082 3.547 2.237 80 HA GLN 13 HA GLN 13 -10.115 2.811 -0.393 81 1HB GLN 13 1HB GLN 13 -7.747 4.661 0.332 82 2HB GLN 13 2HB GLN 13 -8.448 4.536 -1.270 83 1HG GLN 13 2HG GLN 13 -9.910 5.563 1.232 84 2HG GLN 13 1HG GLN 13 -9.233 6.536 -0.048 85 1HE2 GLN 13 1HE2 GLN 13 -12.047 5.931 -2.268 86 2HE2 GLN 13 2HE2 GLN 13 -10.277 6.435 -2.205 87 H CYS 14 H CYS 14 -6.943 2.009 1.056 88 HA CYS 14 HA CYS 14 -5.795 0.827 -1.414 89 1HB CYS 14 1HB CYS 14 -5.027 0.417 1.553 90 2HB CYS 14 2HB CYS 14 -4.045 -0.071 0.159 91 H ILE 15 H ILE 15 -8.007 -0.576 0.980 92 HA ILE 15 HA ILE 15 -7.197 -3.297 0.940 93 HB ILE 15 HB ILE 15 -10.039 -2.181 1.246 94 1HG1 ILE 15 2HG1 ILE 15 -8.513 -1.134 2.882 95 2HG1 ILE 15 1HG1 ILE 15 -9.751 -2.093 3.625 96 1HG2 ILE 15 3HG2 ILE 15 -9.037 -4.951 2.140 97 2HG2 ILE 15 1HG2 ILE 15 -10.596 -4.222 2.604 98 3HG2 ILE 15 2HG2 ILE 15 -10.270 -4.603 0.908 99 1HD1 ILE 15 3HD1 ILE 15 -6.808 -2.989 3.288 100 2HD1 ILE 15 1HD1 ILE 15 -7.539 -2.349 4.778 101 3HD1 ILE 15 2HD1 ILE 15 -8.068 -3.922 4.136 102 H LYS 16 H LYS 16 -9.805 -2.004 -1.255 103 HA LYS 16 HA LYS 16 -9.948 -4.540 -2.745 104 1HB LYS 16 2HB LYS 16 -11.877 -3.039 -2.517 105 2HB LYS 16 1HB LYS 16 -11.124 -1.806 -3.506 106 1HG LYS 16 1HG LYS 16 -11.101 -3.399 -5.472 107 2HG LYS 16 2HG LYS 16 -11.792 -4.669 -4.459 108 1HD LYS 16 1HD LYS 16 -13.851 -3.235 -4.083 109 2HD LYS 16 2HD LYS 16 -13.152 -1.971 -5.105 110 1HE LYS 16 1HE LYS 16 -13.103 -3.591 -7.071 111 2HE LYS 16 2HE LYS 16 -13.806 -4.853 -6.047 112 1HZ LYS 16 3HZ LYS 16 -15.110 -2.251 -6.694 113 2HZ LYS 16 1HZ LYS 16 -15.500 -3.720 -7.342 114 3HZ LYS 16 2HZ LYS 16 -15.765 -3.428 -5.738 115 HA PRO 17 HA PRO 17 -7.088 -2.404 -6.284 116 1HB PRO 17 1HB PRO 17 -5.525 -0.638 -4.314 117 2HB PRO 17 2HB PRO 17 -5.756 -0.418 -6.060 118 1HG PRO 17 2HG PRO 17 -7.278 1.014 -4.341 119 2HG PRO 17 1HG PRO 17 -8.064 0.271 -5.756 120 1HD PRO 17 2HD PRO 17 -8.057 -0.731 -2.863 121 2HD PRO 17 1HD PRO 17 -9.404 -0.657 -4.036 122 H CYS 18 H CYS 18 -5.719 -2.773 -2.999 123 HA CYS 18 HA CYS 18 -3.320 -4.281 -3.798 124 1HB CYS 18 1HB CYS 18 -4.734 -3.897 -1.081 125 2HB CYS 18 2HB CYS 18 -3.218 -4.763 -1.274 126 H LYS 19 H LYS 19 -6.484 -5.447 -2.487 127 HA LYS 19 HA LYS 19 -5.831 -8.290 -2.502 128 1HB LYS 19 2HB LYS 19 -7.770 -7.176 -1.305 129 2HB LYS 19 1HB LYS 19 -8.589 -6.946 -2.843 130 1HG LYS 19 1HG LYS 19 -8.666 -9.467 -3.151 131 2HG LYS 19 2HG LYS 19 -7.788 -9.675 -1.634 132 1HD LYS 19 1HD LYS 19 -9.702 -8.521 -0.391 133 2HD LYS 19 2HD LYS 19 -10.540 -8.306 -1.919 134 1HE LYS 19 1HE LYS 19 -11.562 -10.202 -0.864 135 2HE LYS 19 2HE LYS 19 -10.640 -10.842 -2.222 136 1HZ LYS 19 3HZ LYS 19 -9.756 -10.857 0.631 137 2HZ LYS 19 1HZ LYS 19 -10.318 -12.159 -0.218 138 3HZ LYS 19 2HZ LYS 19 -8.876 -11.464 -0.628 139 H ASP 20 H ASP 20 -7.466 -6.349 -5.047 140 HA ASP 20 HA ASP 20 -7.599 -8.467 -7.076 141 1HB ASP 20 1HB ASP 20 -7.534 -5.395 -7.413 142 2HB ASP 20 2HB ASP 20 -7.776 -6.503 -8.747 143 H ALA 21 H ALA 21 -4.931 -6.163 -6.381 144 HA ALA 21 HA ALA 21 -3.221 -6.949 -8.657 145 1HB ALA 21 2HB ALA 21 -2.840 -4.829 -7.391 146 2HB ALA 21 3HB ALA 21 -2.439 -5.743 -5.916 147 3HB ALA 21 1HB ALA 21 -1.385 -5.847 -7.341 148 H GLY 22 H GLY 22 -3.192 -8.006 -5.233 149 1HA GLY 22 2HA GLY 22 -2.914 -10.670 -5.151 150 2HA GLY 22 1HA GLY 22 -1.348 -10.369 -5.900 151 H MET 23 H MET 23 -3.215 -8.908 -3.221 152 HA MET 23 HA MET 23 -0.878 -9.364 -1.298 153 1HB MET 23 1HB MET 23 -2.496 -6.764 -1.422 154 2HB MET 23 2HB MET 23 -1.106 -7.081 -0.405 155 1HG MET 23 1HG MET 23 -0.969 -6.765 -3.465 156 2HG MET 23 2HG MET 23 -0.579 -5.533 -2.263 157 1HE MET 23 1HE MET 23 1.522 -6.227 -4.444 158 2HE MET 23 3HE MET 23 1.860 -5.107 -3.089 159 3HE MET 23 2HE MET 23 3.017 -6.415 -3.479 160 H ARG 24 H ARG 24 -1.502 -8.866 0.964 161 HA ARG 24 HA ARG 24 -4.091 -10.307 1.663 162 1HB ARG 24 1HB ARG 24 -1.952 -11.351 2.349 163 2HB ARG 24 2HB ARG 24 -1.460 -9.907 3.216 164 1HG ARG 24 1HG ARG 24 -3.326 -10.212 4.849 165 2HG ARG 24 2HG ARG 24 -3.967 -11.535 3.886 166 1HD ARG 24 2HD ARG 24 -2.773 -12.410 5.849 167 2HD ARG 24 1HD ARG 24 -1.977 -12.952 4.367 168 HE ARG 24 HE ARG 24 -0.506 -10.628 5.040 169 1HH1 ARG 24 2HH2 ARG 24 -1.263 -13.632 6.783 170 2HH1 ARG 24 1HH2 ARG 24 0.308 -13.500 7.718 171 1HH2 ARG 24 1HH1 ARG 24 1.240 -10.564 6.176 172 2HH2 ARG 24 2HH1 ARG 24 1.629 -11.878 7.396 173 H PHE 25 H PHE 25 -2.118 -7.787 3.353 174 HA PHE 25 HA PHE 25 -4.705 -6.386 4.160 175 1HB PHE 25 1HB PHE 25 -1.867 -5.957 5.290 176 2HB PHE 25 2HB PHE 25 -3.337 -5.243 5.889 177 HD1 PHE 25 HD2 PHE 25 -5.317 -7.027 6.532 178 HD2 PHE 25 HD1 PHE 25 -1.096 -7.882 6.523 179 HE1 PHE 25 HE2 PHE 25 -5.676 -8.891 8.097 180 HE2 PHE 25 HE1 PHE 25 -1.476 -9.729 8.092 181 HZ PHE 25 HZ PHE 25 -3.761 -10.246 8.877 182 H GLY 26 H GLY 26 -4.597 -4.062 4.339 183 1HA GLY 26 1HA GLY 26 -2.921 -2.558 2.273 184 2HA GLY 26 2HA GLY 26 -4.665 -2.499 2.066 185 H LYS 27 H LYS 27 -1.960 -1.570 4.064 186 HA LYS 27 HA LYS 27 -3.716 0.253 5.815 187 1HB LYS 27 1HB LYS 27 -2.357 -1.524 7.003 188 2HB LYS 27 2HB LYS 27 -0.874 -0.832 6.359 189 1HG LYS 27 2HG LYS 27 -1.457 1.367 7.553 190 2HG LYS 27 1HG LYS 27 -2.873 0.593 8.249 191 1HD LYS 27 1HD LYS 27 0.057 -0.303 8.675 192 2HD LYS 27 2HD LYS 27 -0.850 0.738 9.764 193 1HE LYS 27 1HE LYS 27 -2.529 -1.130 10.182 194 2HE LYS 27 2HE LYS 27 -1.597 -2.198 9.122 195 1HZ LYS 27 2HZ LYS 27 -0.558 -0.939 11.612 196 2HZ LYS 27 3HZ LYS 27 -1.001 -2.520 11.436 197 3HZ LYS 27 1HZ LYS 27 0.309 -1.933 10.618 198 H CYS 28 H CYS 28 -3.701 2.252 5.052 199 HA CYS 28 HA CYS 28 -1.526 3.132 3.163 200 1HB CYS 28 1HB CYS 28 -4.059 3.339 2.645 201 2HB CYS 28 2HB CYS 28 -4.050 4.773 3.685 202 H MET 29 H MET 29 -0.062 4.542 3.571 203 HA MET 29 HA MET 29 -0.026 6.302 6.071 204 1HB MET 29 1HB MET 29 2.136 5.636 3.961 205 2HB MET 29 2HB MET 29 2.344 6.848 5.206 206 1HG MET 29 1HG MET 29 3.431 4.839 5.972 207 2HG MET 29 2HG MET 29 2.054 5.175 7.033 208 1HE MET 29 3HE MET 29 2.200 2.635 7.968 209 2HE MET 29 2HE MET 29 2.175 1.198 6.903 210 3HE MET 29 1HE MET 29 3.580 2.304 6.872 211 H ASN 30 H ASN 30 1.415 8.493 4.867 212 HA ASN 30 HA ASN 30 -0.944 10.155 4.378 213 1HB ASN 30 1HB ASN 30 2.044 10.870 4.087 214 2HB ASN 30 2HB ASN 30 0.738 12.026 3.947 215 1HD2 ASN 30 1HD2 ASN 30 1.906 11.143 7.692 216 2HD2 ASN 30 2HD2 ASN 30 2.768 10.475 6.210 217 H ARG 31 H ARG 31 -2.039 9.731 2.670 218 HA ARG 31 HA ARG 31 -2.805 9.403 0.501 219 1HB ARG 31 1HB ARG 31 -0.607 11.403 -0.304 220 2HB ARG 31 2HB ARG 31 -1.896 10.836 -1.352 221 1HG ARG 31 1HG ARG 31 -3.617 11.731 0.368 222 2HG ARG 31 2HG ARG 31 -2.266 12.478 1.204 223 1HD ARG 31 1HD ARG 31 -3.219 14.184 -0.187 224 2HD ARG 31 2HD ARG 31 -1.673 13.759 -0.931 225 HE ARG 31 HE ARG 31 -3.832 12.153 -2.148 226 1HH1 ARG 31 2HH2 ARG 31 -2.576 15.480 -2.154 227 2HH1 ARG 31 1HH2 ARG 31 -3.254 15.745 -3.839 228 1HH2 ARG 31 1HH1 ARG 31 -4.557 12.564 -4.059 229 2HH2 ARG 31 2HH1 ARG 31 -4.301 14.204 -4.844 230 H LYS 32 H LYS 32 -0.546 7.480 1.375 231 HA LYS 32 HA LYS 32 -0.025 6.334 -1.426 232 1HB LYS 32 1HB LYS 32 2.185 6.884 0.673 233 2HB LYS 32 2HB LYS 32 2.383 5.840 -0.734 234 1HG LYS 32 2HG LYS 32 1.873 7.770 -2.273 235 2HG LYS 32 1HG LYS 32 1.752 8.845 -0.877 236 1HD LYS 32 1HD LYS 32 4.124 8.295 -0.228 237 2HD LYS 32 2HD LYS 32 4.287 7.230 -1.617 238 1HE LYS 32 1HE LYS 32 3.693 10.269 -1.792 239 2HE LYS 32 2HE LYS 32 5.299 9.556 -1.896 240 1HZ LYS 32 2HZ LYS 32 4.601 8.345 -3.889 241 2HZ LYS 32 3HZ LYS 32 3.088 9.004 -3.811 242 3HZ LYS 32 1HZ LYS 32 4.398 9.972 -4.088 243 H CYS 33 H CYS 33 -0.696 4.346 -1.414 244 HA CYS 33 HA CYS 33 -1.363 2.724 0.880 245 1HB CYS 33 1HB CYS 33 -0.890 1.923 -2.063 246 2HB CYS 33 2HB CYS 33 -1.529 0.809 -0.843 247 H HIS 34 H HIS 34 -0.319 1.267 2.108 248 HA HIS 34 HA HIS 34 2.294 -0.024 1.127 249 1HB HIS 34 1HB HIS 34 1.742 1.023 3.972 250 2HB HIS 34 2HB HIS 34 2.931 -0.211 3.624 251 HD1 HIS 34 HD1 HIS 34 5.303 0.524 2.629 252 HD2 HIS 34 HD2 HIS 34 2.275 3.563 2.777 253 HE1 HIS 34 HE1 HIS 34 6.315 2.827 2.082 254 HE2 HIS 34 HE2 HIS 34 4.580 4.734 2.160 255 H CYS 35 H CYS 35 1.420 -1.822 0.469 256 HA CYS 35 HA CYS 35 -0.688 -3.286 2.113 257 1HB CYS 35 1HB CYS 35 0.043 -3.363 -0.879 258 2HB CYS 35 2HB CYS 35 -1.090 -4.487 -0.106 259 H THR 36 H THR 36 -0.377 -5.285 2.871 260 HA THR 36 HA THR 36 2.481 -6.262 3.062 261 HB THR 36 HB THR 36 -0.019 -7.194 4.590 262 HG1 THR 36 HG1 THR 36 0.661 -5.070 5.015 263 1HG2 THR 36 3HG2 THR 36 2.958 -7.804 5.153 264 2HG2 THR 36 1HG2 THR 36 1.585 -8.225 6.209 265 3HG2 THR 36 2HG2 THR 36 1.738 -8.987 4.613 266 HA PRO 37 HA PRO 37 1.101 -9.031 -0.315 267 1HB PRO 37 1HB PRO 37 3.422 -10.529 -0.757 268 2HB PRO 37 2HB PRO 37 3.241 -8.827 -1.184 269 1HG PRO 37 1HG PRO 37 4.528 -9.987 1.340 270 2HG PRO 37 2HG PRO 37 5.199 -8.757 0.240 271 1HD PRO 37 1HD PRO 37 3.917 -8.052 2.579 272 2HD PRO 37 2HD PRO 37 3.733 -7.044 1.110 273 H LYS 38 H LYS 38 0.340 -11.043 -0.746 274 HA LYS 38 HA LYS 38 -0.254 -12.803 1.617 275 1HB LYS 38 1HB LYS 38 -1.920 -13.891 0.246 276 2HB LYS 38 2HB LYS 38 -2.106 -12.158 0.196 277 1HG LYS 38 1HG LYS 38 -0.902 -12.194 -2.114 278 2HG LYS 38 2HG LYS 38 -1.027 -13.944 -2.076 279 1HD LYS 38 1HD LYS 38 -3.392 -11.958 -1.947 280 2HD LYS 38 2HD LYS 38 -2.824 -12.772 -3.397 281 1HE LYS 38 1HE LYS 38 -3.405 -15.031 -2.381 282 2HE LYS 38 2HE LYS 38 -4.002 -14.218 -0.926 283 1HZ LYS 38 2HZ LYS 38 -5.092 -13.818 -3.670 284 2HZ LYS 38 3HZ LYS 38 -5.798 -14.702 -2.465 285 3HZ LYS 38 1HZ LYS 38 -5.647 -13.064 -2.308 No H/Q in entry = 285 Start of MODEL 12 Raw file had 289 H/Q atoms Start of MODEL 12 1 1H GLY 1 1H GLY 1 5.745 -4.458 4.068 2 2H GLY 1 2H GLY 1 4.321 -4.328 4.896 3 3H GLY 1 3H GLY 1 4.329 -4.914 3.352 4 1HA GLY 1 1HA GLY 1 3.494 -2.611 3.417 5 2HA GLY 1 2HA GLY 1 5.013 -2.126 4.168 6 H VAL 2 H VAL 2 3.456 -2.994 1.238 7 HA VAL 2 HA VAL 2 6.019 -2.718 -0.427 8 HB VAL 2 HB VAL 2 3.368 -4.092 -1.154 9 1HG1 VAL 2 1HG2 VAL 2 5.937 -3.805 -2.862 10 2HG1 VAL 2 2HG2 VAL 2 4.527 -4.818 -3.269 11 3HG1 VAL 2 3HG2 VAL 2 4.361 -3.057 -3.211 12 1HG2 VAL 2 2HG1 VAL 2 4.787 -5.481 0.396 13 2HG2 VAL 2 3HG1 VAL 2 4.731 -6.197 -1.220 14 3HG2 VAL 2 1HG1 VAL 2 6.182 -5.307 -0.690 15 HA PRO 3 HA PRO 3 3.758 1.303 -1.107 16 1HB PRO 3 1HB PRO 3 5.795 2.770 -2.301 17 2HB PRO 3 2HB PRO 3 5.675 2.434 -0.573 18 1HG PRO 3 2HG PRO 3 7.363 0.951 -2.638 19 2HG PRO 3 1HG PRO 3 7.861 1.534 -1.032 20 1HD PRO 3 2HD PRO 3 7.131 -1.092 -1.485 21 2HD PRO 3 1HD PRO 3 6.771 -0.299 0.080 22 H ILE 4 H ILE 4 2.214 0.860 -2.543 23 HA ILE 4 HA ILE 4 2.839 0.692 -5.536 24 HB ILE 4 HB ILE 4 0.573 -0.078 -5.936 25 1HG1 ILE 4 1HG1 ILE 4 0.093 -0.321 -2.902 26 2HG1 ILE 4 2HG1 ILE 4 -0.584 0.926 -3.939 27 1HG2 ILE 4 2HG2 ILE 4 2.441 -1.726 -5.628 28 2HG2 ILE 4 3HG2 ILE 4 1.990 -1.927 -3.919 29 3HG2 ILE 4 1HG2 ILE 4 0.867 -2.417 -5.208 30 1HD1 ILE 4 2HD1 ILE 4 -1.831 -0.783 -5.297 31 2HD1 ILE 4 3HD1 ILE 4 -1.238 -2.063 -4.206 32 3HD1 ILE 4 1HD1 ILE 4 -2.289 -0.774 -3.579 33 H ASN 5 H ASN 5 2.017 2.182 -6.897 34 HA ASN 5 HA ASN 5 1.542 4.893 -5.759 35 1HB ASN 5 1HB ASN 5 1.702 5.779 -7.997 36 2HB ASN 5 2HB ASN 5 3.052 4.756 -7.574 37 1HD2 ASN 5 1HD2 ASN 5 2.474 2.512 -10.347 38 2HD2 ASN 5 2HD2 ASN 5 3.359 2.754 -8.752 39 H VAL 6 H VAL 6 -0.357 4.771 -4.716 40 HA VAL 6 HA VAL 6 -2.929 4.975 -6.335 41 HB VAL 6 HB VAL 6 -2.560 3.021 -3.966 42 1HG1 VAL 6 3HG2 VAL 6 -4.797 4.160 -3.770 43 2HG1 VAL 6 1HG2 VAL 6 -5.192 3.700 -5.446 44 3HG1 VAL 6 2HG2 VAL 6 -4.971 2.454 -4.188 45 1HG2 VAL 6 1HG1 VAL 6 -3.354 2.453 -6.901 46 2HG2 VAL 6 2HG1 VAL 6 -1.834 1.971 -6.106 47 3HG2 VAL 6 3HG1 VAL 6 -3.359 1.254 -5.581 48 H SER 7 H SER 7 -3.595 6.907 -5.774 49 HA SER 7 HA SER 7 -2.621 8.347 -3.374 50 1HB SER 7 1HB SER 7 -3.901 10.294 -4.177 51 2HB SER 7 2HB SER 7 -2.861 9.590 -5.414 52 HG SER 7 HG SER 7 -4.705 8.510 -6.243 53 H CYS 8 H CYS 8 -3.396 7.995 -1.458 54 HA CYS 8 HA CYS 8 -6.079 6.805 -0.938 55 1HB CYS 8 1HB CYS 8 -3.944 7.755 1.091 56 2HB CYS 8 2HB CYS 8 -5.361 6.747 1.449 57 H THR 9 H THR 9 -7.628 7.492 0.381 58 HA THR 9 HA THR 9 -7.584 10.201 1.729 59 HB THR 9 HB THR 9 -8.742 10.796 -0.281 60 HG1 THR 9 HG1 THR 9 -9.400 11.577 1.721 61 1HG2 THR 9 2HG2 THR 9 -9.747 8.678 -1.134 62 2HG2 THR 9 3HG2 THR 9 -10.896 8.646 0.230 63 3HG2 THR 9 1HG2 THR 9 -10.968 9.956 -0.968 64 H GLY 10 H GLY 10 -6.861 8.505 3.193 65 1HA GLY 10 1HA GLY 10 -7.609 7.577 5.416 66 2HA GLY 10 2HA GLY 10 -9.138 7.086 4.706 67 H SER 11 H SER 11 -7.511 5.396 6.129 68 HA SER 11 HA SER 11 -5.879 3.578 4.488 69 1HB SER 11 1HB SER 11 -7.178 3.083 7.229 70 2HB SER 11 2HB SER 11 -6.080 1.961 6.418 71 HG SER 11 HG SER 11 -5.513 4.662 7.059 72 HA PRO 12 HA PRO 12 -9.878 0.631 4.040 73 1HB PRO 12 1HB PRO 12 -11.888 2.917 3.660 74 2HB PRO 12 2HB PRO 12 -12.179 1.252 4.214 75 1HG PRO 12 1HG PRO 12 -12.029 3.236 6.050 76 2HG PRO 12 2HG PRO 12 -11.177 1.707 6.382 77 1HD PRO 12 1HD PRO 12 -9.993 4.333 5.331 78 2HD PRO 12 2HD PRO 12 -9.356 3.239 6.598 79 H GLN 13 H GLN 13 -9.224 3.593 2.256 80 HA GLN 13 HA GLN 13 -10.209 2.846 -0.395 81 1HB GLN 13 1HB GLN 13 -7.848 4.659 0.452 82 2HB GLN 13 2HB GLN 13 -8.390 4.515 -1.201 83 1HG GLN 13 2HG GLN 13 -10.091 5.595 1.119 84 2HG GLN 13 1HG GLN 13 -9.257 6.543 -0.082 85 1HE2 GLN 13 1HE2 GLN 13 -11.808 5.958 -2.607 86 2HE2 GLN 13 2HE2 GLN 13 -10.043 6.415 -2.353 87 H CYS 14 H CYS 14 -7.082 2.055 1.151 88 HA CYS 14 HA CYS 14 -5.888 0.816 -1.266 89 1HB CYS 14 1HB CYS 14 -5.134 0.613 1.722 90 2HB CYS 14 2HB CYS 14 -4.113 0.086 0.370 91 H ILE 15 H ILE 15 -8.235 -0.556 0.930 92 HA ILE 15 HA ILE 15 -7.354 -3.286 1.068 93 HB ILE 15 HB ILE 15 -10.219 -2.193 1.080 94 1HG1 ILE 15 1HG1 ILE 15 -8.850 -1.127 2.848 95 2HG1 ILE 15 2HG1 ILE 15 -10.174 -2.061 3.462 96 1HG2 ILE 15 3HG2 ILE 15 -9.284 -4.947 2.084 97 2HG2 ILE 15 1HG2 ILE 15 -10.890 -4.233 2.386 98 3HG2 ILE 15 2HG2 ILE 15 -10.392 -4.618 0.734 99 1HD1 ILE 15 3HD1 ILE 15 -7.223 -2.995 3.463 100 2HD1 ILE 15 1HD1 ILE 15 -8.100 -2.320 4.853 101 3HD1 ILE 15 2HD1 ILE 15 -8.580 -3.897 4.185 102 H LYS 16 H LYS 16 -9.722 -1.994 -1.379 103 HA LYS 16 HA LYS 16 -9.752 -4.490 -2.912 104 1HB LYS 16 1HB LYS 16 -11.615 -2.890 -2.950 105 2HB LYS 16 2HB LYS 16 -10.662 -1.694 -3.798 106 1HG LYS 16 1HG LYS 16 -10.434 -3.292 -5.766 107 2HG LYS 16 2HG LYS 16 -11.367 -4.500 -4.880 108 1HD LYS 16 1HD LYS 16 -13.354 -2.898 -4.819 109 2HD LYS 16 2HD LYS 16 -12.394 -1.699 -5.670 110 1HE LYS 16 1HE LYS 16 -13.804 -2.714 -7.323 111 2HE LYS 16 2HE LYS 16 -12.172 -3.283 -7.660 112 1HZ LYS 16 1HZ LYS 16 -14.280 -4.828 -6.214 113 2HZ LYS 16 2HZ LYS 16 -13.790 -5.079 -7.771 114 3HZ LYS 16 3HZ LYS 16 -12.754 -5.381 -6.521 115 HA PRO 17 HA PRO 17 -6.318 -2.533 -5.975 116 1HB PRO 17 1HB PRO 17 -4.939 -0.825 -3.828 117 2HB PRO 17 2HB PRO 17 -4.927 -0.623 -5.593 118 1HG PRO 17 1HG PRO 17 -6.597 0.904 -4.082 119 2HG PRO 17 2HG PRO 17 -7.204 0.205 -5.602 120 1HD PRO 17 1HD PRO 17 -7.689 -0.762 -2.744 121 2HD PRO 17 2HD PRO 17 -8.825 -0.652 -4.117 122 H CYS 18 H CYS 18 -5.441 -3.017 -2.517 123 HA CYS 18 HA CYS 18 -3.024 -4.623 -2.979 124 1HB CYS 18 1HB CYS 18 -4.904 -4.460 -0.539 125 2HB CYS 18 2HB CYS 18 -3.383 -5.356 -0.561 126 H LYS 19 H LYS 19 -6.410 -5.744 -2.204 127 HA LYS 19 HA LYS 19 -5.913 -8.591 -2.512 128 1HB LYS 19 2HB LYS 19 -8.461 -6.877 -2.858 129 2HB LYS 19 1HB LYS 19 -8.486 -8.614 -2.921 130 1HG LYS 19 2HG LYS 19 -7.565 -7.032 -0.447 131 2HG LYS 19 1HG LYS 19 -9.201 -7.595 -0.748 132 1HD LYS 19 1HD LYS 19 -8.325 -10.004 -0.851 133 2HD LYS 19 2HD LYS 19 -6.718 -9.400 -0.429 134 1HE LYS 19 1HE LYS 19 -7.670 -8.443 1.743 135 2HE LYS 19 2HE LYS 19 -9.259 -9.091 1.318 136 1HZ LYS 19 2HZ LYS 19 -8.284 -11.330 1.315 137 2HZ LYS 19 3HZ LYS 19 -6.799 -10.728 1.714 138 3HZ LYS 19 1HZ LYS 19 -8.056 -10.594 2.776 139 H ASP 20 H ASP 20 -7.173 -6.262 -4.930 140 HA ASP 20 HA ASP 20 -7.407 -8.059 -7.182 141 1HB ASP 20 1HB ASP 20 -8.331 -5.687 -6.976 142 2HB ASP 20 2HB ASP 20 -6.720 -5.044 -7.227 143 H ALA 21 H ALA 21 -4.475 -6.263 -6.127 144 HA ALA 21 HA ALA 21 -2.722 -7.191 -8.335 145 1HB ALA 21 2HB ALA 21 -2.151 -5.179 -6.968 146 2HB ALA 21 3HB ALA 21 -1.995 -6.178 -5.502 147 3HB ALA 21 1HB ALA 21 -0.858 -6.391 -6.854 148 H GLY 22 H GLY 22 -3.191 -8.366 -4.983 149 1HA GLY 22 1HA GLY 22 -3.319 -10.992 -4.868 150 2HA GLY 22 2HA GLY 22 -1.743 -11.004 -5.650 151 H MET 23 H MET 23 -3.266 -9.238 -2.943 152 HA MET 23 HA MET 23 -0.930 -9.949 -1.092 153 1HB MET 23 1HB MET 23 -2.133 -7.128 -1.286 154 2HB MET 23 2HB MET 23 -0.747 -7.637 -0.353 155 1HG MET 23 1HG MET 23 -0.813 -7.449 -3.424 156 2HG MET 23 2HG MET 23 -0.068 -6.309 -2.311 157 1HE MET 23 1HE MET 23 1.987 -6.949 -4.253 158 2HE MET 23 3HE MET 23 2.433 -6.286 -2.650 159 3HE MET 23 2HE MET 23 3.338 -7.669 -3.326 160 H ARG 24 H ARG 24 -1.411 -9.227 1.174 161 HA ARG 24 HA ARG 24 -3.930 -10.634 2.029 162 1HB ARG 24 1HB ARG 24 -1.689 -9.530 3.831 163 2HB ARG 24 2HB ARG 24 -3.040 -10.535 4.333 164 1HG ARG 24 1HG ARG 24 -2.169 -12.392 2.793 165 2HG ARG 24 2HG ARG 24 -0.773 -11.367 2.448 166 1HD ARG 24 1HD ARG 24 -0.237 -11.304 4.948 167 2HD ARG 24 2HD ARG 24 -1.549 -12.435 5.249 168 HE ARG 24 HE ARG 24 1.132 -13.036 4.031 169 1HH1 ARG 24 2HH2 ARG 24 -2.167 -14.308 4.414 170 2HH1 ARG 24 1HH2 ARG 24 -1.570 -16.001 4.039 171 1HH2 ARG 24 1HH1 ARG 24 1.699 -14.996 3.617 172 2HH2 ARG 24 2HH1 ARG 24 0.472 -16.363 3.618 173 H PHE 25 H PHE 25 -2.438 -7.454 2.904 174 HA PHE 25 HA PHE 25 -5.243 -6.384 3.568 175 1HB PHE 25 1HB PHE 25 -2.694 -5.886 5.249 176 2HB PHE 25 2HB PHE 25 -4.267 -5.203 5.552 177 HD1 PHE 25 HD2 PHE 25 -6.277 -6.816 6.063 178 HD2 PHE 25 HD1 PHE 25 -2.159 -8.046 6.258 179 HE1 PHE 25 HE2 PHE 25 -6.906 -8.742 7.462 180 HE2 PHE 25 HE1 PHE 25 -2.804 -9.965 7.650 181 HZ PHE 25 HZ PHE 25 -5.175 -10.320 8.254 182 H GLY 26 H GLY 26 -5.283 -4.070 3.799 183 1HA GLY 26 1HA GLY 26 -3.391 -2.520 1.910 184 2HA GLY 26 2HA GLY 26 -5.133 -2.360 1.774 185 H LYS 27 H LYS 27 -2.334 -1.584 3.635 186 HA LYS 27 HA LYS 27 -3.954 0.192 5.569 187 1HB LYS 27 1HB LYS 27 -1.269 -1.261 6.017 188 2HB LYS 27 2HB LYS 27 -1.901 -0.021 7.087 189 1HG LYS 27 2HG LYS 27 -3.900 -1.345 7.635 190 2HG LYS 27 1HG LYS 27 -3.493 -2.595 6.474 191 1HD LYS 27 1HD LYS 27 -1.731 -1.887 8.910 192 2HD LYS 27 2HD LYS 27 -2.995 -3.113 8.919 193 1HE LYS 27 1HE LYS 27 -1.810 -4.392 7.073 194 2HE LYS 27 2HE LYS 27 -0.508 -3.196 7.077 195 1HZ LYS 27 3HZ LYS 27 -1.282 -4.890 9.402 196 2HZ LYS 27 1HZ LYS 27 0.045 -5.105 8.442 197 3HZ LYS 27 2HZ LYS 27 -0.067 -3.770 9.408 198 H CYS 28 H CYS 28 -3.775 2.221 4.940 199 HA CYS 28 HA CYS 28 -1.646 2.993 2.989 200 1HB CYS 28 1HB CYS 28 -4.125 3.545 2.655 201 2HB CYS 28 2HB CYS 28 -3.937 4.831 3.854 202 H MET 29 H MET 29 0.029 4.168 3.347 203 HA MET 29 HA MET 29 0.497 5.752 5.913 204 1HB MET 29 1HB MET 29 2.348 5.170 3.506 205 2HB MET 29 2HB MET 29 2.800 6.155 4.882 206 1HG MET 29 1HG MET 29 2.110 3.168 5.056 207 2HG MET 29 2HG MET 29 3.721 3.879 5.140 208 1HE MET 29 3HE MET 29 4.805 4.897 7.257 209 2HE MET 29 2HE MET 29 3.759 6.342 7.086 210 3HE MET 29 1HE MET 29 3.896 5.518 8.666 211 H ASN 30 H ASN 30 1.917 7.939 4.901 212 HA ASN 30 HA ASN 30 -0.346 9.766 4.617 213 1HB ASN 30 1HB ASN 30 2.672 10.324 4.325 214 2HB ASN 30 2HB ASN 30 1.444 11.574 4.287 215 1HD2 ASN 30 1HD2 ASN 30 0.955 11.533 7.861 216 2HD2 ASN 30 2HD2 ASN 30 0.257 12.070 6.245 217 H ARG 31 H ARG 31 -1.504 9.620 2.921 218 HA ARG 31 HA ARG 31 -2.371 9.772 0.775 219 1HB ARG 31 1HB ARG 31 0.184 11.278 -0.044 220 2HB ARG 31 2HB ARG 31 -1.318 11.238 -0.948 221 1HG ARG 31 1HG ARG 31 -1.057 12.504 1.849 222 2HG ARG 31 2HG ARG 31 -0.858 13.348 0.337 223 1HD ARG 31 1HD ARG 31 -3.069 13.866 1.101 224 2HD ARG 31 2HD ARG 31 -3.220 12.873 -0.331 225 HE ARG 31 HE ARG 31 -4.337 11.181 0.928 226 1HH1 ARG 31 2HH2 ARG 31 -2.809 13.413 3.237 227 2HH1 ARG 31 1HH2 ARG 31 -3.683 12.589 4.624 228 1HH2 ARG 31 1HH1 ARG 31 -5.273 10.324 2.572 229 2HH2 ARG 31 2HH1 ARG 31 -4.984 10.957 4.270 230 H LYS 32 H LYS 32 -0.197 7.461 1.292 231 HA LYS 32 HA LYS 32 -0.527 6.375 -1.517 232 1HB LYS 32 1HB LYS 32 2.268 6.758 -0.265 233 2HB LYS 32 2HB LYS 32 1.962 5.602 -1.549 234 1HG LYS 32 2HG LYS 32 1.524 8.629 -1.823 235 2HG LYS 32 1HG LYS 32 2.931 7.733 -2.361 236 1HD LYS 32 1HD LYS 32 1.501 6.367 -3.936 237 2HD LYS 32 2HD LYS 32 0.072 7.270 -3.430 238 1HE LYS 32 1HE LYS 32 1.119 9.425 -4.259 239 2HE LYS 32 2HE LYS 32 2.541 8.520 -4.802 240 1HZ LYS 32 3HZ LYS 32 -0.245 8.083 -5.773 241 2HZ LYS 32 1HZ LYS 32 0.960 8.852 -6.600 242 3HZ LYS 32 2HZ LYS 32 1.079 7.236 -6.282 243 H CYS 33 H CYS 33 -0.997 4.381 -1.545 244 HA CYS 33 HA CYS 33 -1.548 2.779 0.768 245 1HB CYS 33 1HB CYS 33 -1.283 2.016 -2.206 246 2HB CYS 33 2HB CYS 33 -1.885 0.889 -0.980 247 H HIS 34 H HIS 34 -0.525 1.224 1.904 248 HA HIS 34 HA HIS 34 2.008 -0.105 0.774 249 1HB HIS 34 1HB HIS 34 1.500 0.899 3.635 250 2HB HIS 34 2HB HIS 34 2.536 -0.475 3.348 251 HD1 HIS 34 HD1 HIS 34 5.056 0.018 2.860 252 HD2 HIS 34 HD2 HIS 34 2.364 3.257 2.020 253 HE1 HIS 34 HE1 HIS 34 6.370 2.131 2.202 254 HE2 HIS 34 HE2 HIS 34 4.844 4.144 1.684 255 H CYS 35 H CYS 35 1.359 -1.993 0.144 256 HA CYS 35 HA CYS 35 -0.898 -3.498 1.439 257 1HB CYS 35 1HB CYS 35 0.890 -4.283 -0.953 258 2HB CYS 35 2HB CYS 35 -0.547 -5.150 -0.384 259 H THR 36 H THR 36 -0.708 -5.407 2.576 260 HA THR 36 HA THR 36 2.009 -6.206 3.684 261 HB THR 36 HB THR 36 -0.797 -7.216 4.429 262 HG1 THR 36 HG1 THR 36 -0.379 -5.999 6.278 263 1HG2 THR 36 3HG2 THR 36 1.916 -7.729 5.827 264 2HG2 THR 36 1HG2 THR 36 0.314 -8.177 6.463 265 3HG2 THR 36 2HG2 THR 36 0.928 -8.956 4.990 266 HA PRO 37 HA PRO 37 1.687 -8.885 -0.012 267 1HB PRO 37 1HB PRO 37 4.214 -10.093 -0.048 268 2HB PRO 37 2HB PRO 37 3.910 -8.396 -0.433 269 1HG PRO 37 1HG PRO 37 4.835 -9.564 2.241 270 2HG PRO 37 2HG PRO 37 5.527 -8.183 1.355 271 1HD PRO 37 1HD PRO 37 3.733 -7.837 3.437 272 2HD PRO 37 2HD PRO 37 3.743 -6.723 2.039 273 H LYS 38 H LYS 38 1.308 -10.903 -0.722 274 HA LYS 38 HA LYS 38 0.763 -13.065 1.385 275 1HB LYS 38 1HB LYS 38 -1.184 -11.944 0.232 276 2HB LYS 38 2HB LYS 38 -0.628 -12.549 -1.317 277 1HG LYS 38 1HG LYS 38 -1.060 -14.892 -0.604 278 2HG LYS 38 2HG LYS 38 -1.318 -14.385 1.060 279 1HD LYS 38 1HD LYS 38 -3.479 -14.824 0.092 280 2HD LYS 38 2HD LYS 38 -3.360 -13.102 0.432 281 1HE LYS 38 1HE LYS 38 -2.880 -12.663 -2.045 282 2HE LYS 38 2HE LYS 38 -3.014 -14.398 -2.366 283 1HZ LYS 38 1HZ LYS 38 -5.185 -12.675 -1.263 284 2HZ LYS 38 2HZ LYS 38 -5.087 -13.237 -2.813 285 3HZ LYS 38 3HZ LYS 38 -5.322 -14.294 -1.565 No H/Q in entry = 285 Start of MODEL 13 Raw file had 289 H/Q atoms Start of MODEL 13 1 1H GLY 1 3H GLY 1 4.633 -1.658 4.199 2 2H GLY 1 1H GLY 1 3.326 -2.419 3.532 3 3H GLY 1 2H GLY 1 3.874 -2.872 5.024 4 1HA GLY 1 2HA GLY 1 5.945 -3.714 4.115 5 2HA GLY 1 1HA GLY 1 4.558 -4.539 3.414 6 H VAL 2 H VAL 2 4.103 -4.216 1.248 7 HA VAL 2 HA VAL 2 6.349 -3.107 -0.442 8 HB VAL 2 HB VAL 2 3.959 -4.890 -1.175 9 1HG1 VAL 2 1HG2 VAL 2 6.261 -3.962 -3.026 10 2HG1 VAL 2 2HG2 VAL 2 5.059 -5.221 -3.414 11 3HG1 VAL 2 3HG2 VAL 2 4.540 -3.545 -3.203 12 1HG2 VAL 2 2HG1 VAL 2 5.773 -6.052 0.154 13 2HG2 VAL 2 3HG1 VAL 2 5.708 -6.658 -1.508 14 3HG2 VAL 2 1HG1 VAL 2 6.992 -5.523 -1.023 15 HA PRO 3 HA PRO 3 3.519 0.547 -0.986 16 1HB PRO 3 1HB PRO 3 5.252 2.276 -2.291 17 2HB PRO 3 2HB PRO 3 5.311 1.915 -0.565 18 1HG PRO 3 1HG PRO 3 7.019 0.692 -2.779 19 2HG PRO 3 2HG PRO 3 7.556 1.321 -1.203 20 1HD PRO 3 1HD PRO 3 7.135 -1.382 -1.666 21 2HD PRO 3 2HD PRO 3 6.836 -0.655 -0.058 22 H ILE 4 H ILE 4 1.931 0.305 -2.396 23 HA ILE 4 HA ILE 4 2.467 0.039 -5.401 24 HB ILE 4 HB ILE 4 0.142 -0.502 -5.765 25 1HG1 ILE 4 1HG1 ILE 4 -0.332 -0.703 -2.730 26 2HG1 ILE 4 2HG1 ILE 4 -0.887 0.615 -3.745 27 1HG2 ILE 4 2HG2 ILE 4 1.844 -2.319 -5.474 28 2HG2 ILE 4 3HG2 ILE 4 1.401 -2.469 -3.757 29 3HG2 ILE 4 1HG2 ILE 4 0.218 -2.858 -5.029 30 1HD1 ILE 4 2HD1 ILE 4 -2.321 -0.918 -5.108 31 2HD1 ILE 4 3HD1 ILE 4 -1.842 -2.286 -4.069 32 3HD1 ILE 4 1HD1 ILE 4 -2.744 -0.920 -3.381 33 H ASN 5 H ASN 5 1.860 1.631 -6.740 34 HA ASN 5 HA ASN 5 1.589 4.364 -5.565 35 1HB ASN 5 1HB ASN 5 1.938 5.262 -7.777 36 2HB ASN 5 2HB ASN 5 3.174 4.120 -7.306 37 1HD2 ASN 5 1HD2 ASN 5 2.553 1.975 -10.146 38 2HD2 ASN 5 2HD2 ASN 5 3.373 2.121 -8.505 39 H VAL 6 H VAL 6 -0.366 4.390 -4.618 40 HA VAL 6 HA VAL 6 -2.814 4.848 -6.367 41 HB VAL 6 HB VAL 6 -2.778 2.842 -4.014 42 1HG1 VAL 6 3HG2 VAL 6 -4.912 4.160 -3.950 43 2HG1 VAL 6 1HG2 VAL 6 -5.218 3.788 -5.665 44 3HG1 VAL 6 2HG2 VAL 6 -5.215 2.492 -4.441 45 1HG2 VAL 6 1HG1 VAL 6 -3.400 2.361 -7.004 46 2HG2 VAL 6 2HG1 VAL 6 -1.990 1.745 -6.105 47 3HG2 VAL 6 3HG1 VAL 6 -3.605 1.163 -5.700 48 H SER 7 H SER 7 -3.503 6.763 -5.775 49 HA SER 7 HA SER 7 -2.517 8.149 -3.348 50 1HB SER 7 1HB SER 7 -3.712 10.148 -4.162 51 2HB SER 7 2HB SER 7 -2.688 9.418 -5.397 52 HG SER 7 HG SER 7 -5.495 9.069 -5.127 53 H CYS 8 H CYS 8 -3.384 8.006 -1.429 54 HA CYS 8 HA CYS 8 -6.083 6.762 -1.005 55 1HB CYS 8 1HB CYS 8 -4.072 7.705 1.142 56 2HB CYS 8 2HB CYS 8 -5.468 6.639 1.377 57 H THR 9 H THR 9 -7.664 7.453 0.283 58 HA THR 9 HA THR 9 -7.675 10.211 1.539 59 HB THR 9 HB THR 9 -8.828 10.666 -0.525 60 HG1 THR 9 HG1 THR 9 -10.593 10.435 1.667 61 1HG2 THR 9 2HG2 THR 9 -9.815 8.459 -1.211 62 2HG2 THR 9 3HG2 THR 9 -10.980 8.555 0.135 63 3HG2 THR 9 1HG2 THR 9 -11.029 9.756 -1.172 64 H GLY 10 H GLY 10 -6.917 8.551 3.063 65 1HA GLY 10 1HA GLY 10 -7.732 7.770 5.343 66 2HA GLY 10 2HA GLY 10 -9.197 7.152 4.598 67 H SER 11 H SER 11 -7.478 5.692 6.205 68 HA SER 11 HA SER 11 -5.718 3.858 4.766 69 1HB SER 11 1HB SER 11 -5.687 2.473 6.770 70 2HB SER 11 2HB SER 11 -5.464 4.173 7.155 71 HG SER 11 HG SER 11 -7.887 2.708 7.364 72 HA PRO 12 HA PRO 12 -9.136 0.473 4.297 73 1HB PRO 12 1HB PRO 12 -11.820 1.138 4.074 74 2HB PRO 12 2HB PRO 12 -10.993 0.799 5.596 75 1HG PRO 12 1HG PRO 12 -11.581 3.536 4.378 76 2HG PRO 12 2HG PRO 12 -11.892 2.994 6.045 77 1HD PRO 12 2HD PRO 12 -9.677 4.454 5.356 78 2HD PRO 12 1HD PRO 12 -9.575 3.230 6.654 79 H GLN 13 H GLN 13 -9.198 3.429 2.538 80 HA GLN 13 HA GLN 13 -10.254 2.632 -0.050 81 1HB GLN 13 1HB GLN 13 -7.919 4.567 0.571 82 2HB GLN 13 2HB GLN 13 -8.681 4.423 -0.998 83 1HG GLN 13 1HG GLN 13 -10.056 5.408 1.566 84 2HG GLN 13 2HG GLN 13 -9.478 6.394 0.250 85 1HE2 GLN 13 1HE2 GLN 13 -12.377 5.663 -1.828 86 2HE2 GLN 13 2HE2 GLN 13 -10.618 6.206 -1.868 87 H CYS 14 H CYS 14 -6.979 2.025 1.240 88 HA CYS 14 HA CYS 14 -5.872 0.893 -1.266 89 1HB CYS 14 1HB CYS 14 -4.947 0.668 1.674 90 2HB CYS 14 2HB CYS 14 -3.979 0.195 0.264 91 H ILE 15 H ILE 15 -7.941 -0.651 1.124 92 HA ILE 15 HA ILE 15 -6.833 -3.310 1.091 93 HB ILE 15 HB ILE 15 -9.743 -2.525 1.630 94 1HG1 ILE 15 1HG1 ILE 15 -7.415 -2.958 3.621 95 2HG1 ILE 15 2HG1 ILE 15 -8.005 -1.388 3.128 96 1HG2 ILE 15 2HG2 ILE 15 -9.559 -5.003 1.202 97 2HG2 ILE 15 3HG2 ILE 15 -8.261 -5.134 2.412 98 3HG2 ILE 15 1HG2 ILE 15 -9.920 -4.698 2.895 99 1HD1 ILE 15 2HD1 ILE 15 -10.283 -1.883 4.107 100 2HD1 ILE 15 3HD1 ILE 15 -9.635 -3.420 4.752 101 3HD1 ILE 15 1HD1 ILE 15 -8.955 -1.872 5.293 102 H LYS 16 H LYS 16 -9.542 -2.108 -1.058 103 HA LYS 16 HA LYS 16 -9.682 -4.595 -2.602 104 1HB LYS 16 2HB LYS 16 -10.732 -1.753 -3.096 105 2HB LYS 16 1HB LYS 16 -10.864 -3.005 -4.309 106 1HG LYS 16 1HG LYS 16 -12.127 -4.476 -2.701 107 2HG LYS 16 2HG LYS 16 -11.990 -3.237 -1.453 108 1HD LYS 16 1HD LYS 16 -13.249 -1.611 -2.926 109 2HD LYS 16 2HD LYS 16 -13.422 -2.838 -4.169 110 1HE LYS 16 1HE LYS 16 -14.559 -3.076 -1.294 111 2HE LYS 16 2HE LYS 16 -15.467 -2.489 -2.684 112 1HZ LYS 16 1HZ LYS 16 -15.168 -4.655 -3.756 113 2HZ LYS 16 2HZ LYS 16 -14.313 -5.223 -2.461 114 3HZ LYS 16 3HZ LYS 16 -15.906 -4.822 -2.289 115 HA PRO 17 HA PRO 17 -6.566 -2.494 -5.909 116 1HB PRO 17 1HB PRO 17 -5.116 -0.734 -3.853 117 2HB PRO 17 2HB PRO 17 -5.225 -0.537 -5.618 118 1HG PRO 17 2HG PRO 17 -6.854 0.923 -3.999 119 2HG PRO 17 1HG PRO 17 -7.527 0.196 -5.480 120 1HD PRO 17 1HD PRO 17 -7.815 -0.774 -2.600 121 2HD PRO 17 2HD PRO 17 -9.015 -0.743 -3.923 122 H CYS 18 H CYS 18 -5.408 -2.942 -2.532 123 HA CYS 18 HA CYS 18 -3.003 -4.514 -3.137 124 1HB CYS 18 1HB CYS 18 -4.785 -4.414 -0.617 125 2HB CYS 18 2HB CYS 18 -3.270 -5.318 -0.716 126 H LYS 19 H LYS 19 -6.358 -5.608 -2.386 127 HA LYS 19 HA LYS 19 -5.868 -8.466 -2.550 128 1HB LYS 19 2HB LYS 19 -7.869 -7.299 -1.511 129 2HB LYS 19 1HB LYS 19 -8.484 -6.939 -3.116 130 1HG LYS 19 2HG LYS 19 -8.642 -9.435 -3.585 131 2HG LYS 19 1HG LYS 19 -7.995 -9.768 -1.974 132 1HD LYS 19 1HD LYS 19 -9.971 -8.568 -0.934 133 2HD LYS 19 2HD LYS 19 -10.608 -8.218 -2.546 134 1HE LYS 19 1HE LYS 19 -10.800 -10.713 -3.011 135 2HE LYS 19 2HE LYS 19 -10.164 -11.063 -1.396 136 1HZ LYS 19 2HZ LYS 19 -12.676 -9.555 -1.958 137 2HZ LYS 19 3HZ LYS 19 -12.579 -11.118 -1.430 138 3HZ LYS 19 1HZ LYS 19 -12.083 -9.882 -0.451 139 H ASP 20 H ASP 20 -7.182 -6.324 -5.152 140 HA ASP 20 HA ASP 20 -7.069 -8.411 -7.219 141 1HB ASP 20 1HB ASP 20 -7.518 -6.670 -8.877 142 2HB ASP 20 2HB ASP 20 -8.610 -6.607 -7.525 143 H ALA 21 H ALA 21 -4.517 -6.158 -6.197 144 HA ALA 21 HA ALA 21 -2.675 -6.764 -8.442 145 1HB ALA 21 2HB ALA 21 -2.377 -4.727 -7.048 146 2HB ALA 21 3HB ALA 21 -2.063 -5.714 -5.599 147 3HB ALA 21 1HB ALA 21 -0.923 -5.742 -6.965 148 H GLY 22 H GLY 22 -2.784 -8.026 -5.078 149 1HA GLY 22 2HA GLY 22 -2.627 -10.712 -5.279 150 2HA GLY 22 1HA GLY 22 -0.988 -10.392 -5.834 151 H MET 23 H MET 23 -2.960 -9.002 -3.193 152 HA MET 23 HA MET 23 -1.000 -9.986 -1.072 153 1HB MET 23 1HB MET 23 -1.810 -7.010 -1.432 154 2HB MET 23 2HB MET 23 -0.899 -7.672 -0.089 155 1HG MET 23 1HG MET 23 0.862 -6.846 -1.270 156 2HG MET 23 2HG MET 23 0.858 -8.453 -1.991 157 1HE MET 23 3HE MET 23 2.343 -7.062 -3.893 158 2HE MET 23 2HE MET 23 1.655 -5.735 -4.878 159 3HE MET 23 1HE MET 23 1.980 -5.480 -3.137 160 H ARG 24 H ARG 24 -1.783 -9.371 1.120 161 HA ARG 24 HA ARG 24 -4.647 -10.314 1.428 162 1HB ARG 24 1HB ARG 24 -2.472 -9.851 3.552 163 2HB ARG 24 2HB ARG 24 -4.110 -10.363 3.913 164 1HG ARG 24 2HG ARG 24 -3.829 -12.454 2.611 165 2HG ARG 24 1HG ARG 24 -2.195 -12.001 2.146 166 1HD ARG 24 1HD ARG 24 -3.146 -12.394 5.067 167 2HD ARG 24 2HD ARG 24 -2.351 -13.642 4.105 168 HE ARG 24 HE ARG 24 -0.510 -11.484 3.980 169 1HH1 ARG 24 2HH2 ARG 24 -1.981 -13.320 6.645 170 2HH1 ARG 24 1HH2 ARG 24 -0.506 -13.008 7.690 171 1HH2 ARG 24 1HH1 ARG 24 1.115 -11.192 5.253 172 2HH2 ARG 24 2HH1 ARG 24 1.129 -11.884 6.951 173 H PHE 25 H PHE 25 -2.811 -7.700 3.111 174 HA PHE 25 HA PHE 25 -5.453 -6.207 3.486 175 1HB PHE 25 1HB PHE 25 -2.877 -5.934 5.168 176 2HB PHE 25 2HB PHE 25 -4.430 -5.227 5.503 177 HD1 PHE 25 HD2 PHE 25 -6.451 -6.766 6.069 178 HD2 PHE 25 HD1 PHE 25 -2.402 -8.221 5.942 179 HE1 PHE 25 HE2 PHE 25 -7.109 -8.753 7.363 180 HE2 PHE 25 HE1 PHE 25 -3.079 -10.199 7.228 181 HZ PHE 25 HZ PHE 25 -5.431 -10.473 7.941 182 H GLY 26 H GLY 26 -5.271 -3.907 3.760 183 1HA GLY 26 1HA GLY 26 -3.164 -2.478 2.022 184 2HA GLY 26 2HA GLY 26 -4.862 -2.212 1.702 185 H LYS 27 H LYS 27 -2.247 -1.567 3.781 186 HA LYS 27 HA LYS 27 -3.898 0.321 5.553 187 1HB LYS 27 1HB LYS 27 -2.152 0.185 7.250 188 2HB LYS 27 2HB LYS 27 -2.895 -1.363 6.924 189 1HG LYS 27 1HG LYS 27 -0.811 -2.008 5.524 190 2HG LYS 27 2HG LYS 27 -0.095 -0.475 5.986 191 1HD LYS 27 1HD LYS 27 0.843 -2.107 7.429 192 2HD LYS 27 2HD LYS 27 -0.235 -1.143 8.432 193 1HE LYS 27 1HE LYS 27 -1.991 -2.980 8.314 194 2HE LYS 27 2HE LYS 27 -0.957 -3.915 7.227 195 1HZ LYS 27 1HZ LYS 27 -0.261 -3.159 10.025 196 2HZ LYS 27 2HZ LYS 27 -0.742 -4.655 9.515 197 3HZ LYS 27 3HZ LYS 27 0.705 -4.036 9.011 198 H CYS 28 H CYS 28 -3.646 2.381 5.088 199 HA CYS 28 HA CYS 28 -1.555 3.148 3.048 200 1HB CYS 28 1HB CYS 28 -4.045 3.579 2.669 201 2HB CYS 28 2HB CYS 28 -3.929 4.902 3.845 202 H MET 29 H MET 29 0.028 4.454 3.361 203 HA MET 29 HA MET 29 0.442 6.074 5.916 204 1HB MET 29 1HB MET 29 2.282 5.553 3.481 205 2HB MET 29 2HB MET 29 2.708 6.584 4.834 206 1HG MET 29 1HG MET 29 2.170 3.570 5.070 207 2HG MET 29 2HG MET 29 3.748 4.361 5.110 208 1HE MET 29 3HE MET 29 4.816 5.471 7.190 209 2HE MET 29 2HE MET 29 3.696 6.859 7.014 210 3HE MET 29 1HE MET 29 3.902 6.073 8.605 211 H ASN 30 H ASN 30 1.789 8.306 4.722 212 HA ASN 30 HA ASN 30 -0.554 10.055 4.522 213 1HB ASN 30 1HB ASN 30 2.420 10.709 4.018 214 2HB ASN 30 2HB ASN 30 1.139 11.902 4.055 215 1HD2 ASN 30 1HD2 ASN 30 2.590 10.754 7.632 216 2HD2 ASN 30 2HD2 ASN 30 3.293 10.138 6.047 217 H ARG 31 H ARG 31 -1.798 9.720 2.882 218 HA ARG 31 HA ARG 31 -2.737 9.506 0.762 219 1HB ARG 31 1HB ARG 31 -0.571 11.528 -0.077 220 2HB ARG 31 2HB ARG 31 -1.927 11.041 -1.086 221 1HG ARG 31 1HG ARG 31 -3.571 11.872 0.608 222 2HG ARG 31 2HG ARG 31 -2.244 12.411 1.642 223 1HD ARG 31 1HD ARG 31 -1.427 13.953 -0.236 224 2HD ARG 31 2HD ARG 31 -2.777 13.421 -1.228 225 HE ARG 31 HE ARG 31 -4.334 14.711 0.082 226 1HH1 ARG 31 2HH2 ARG 31 -1.132 14.823 1.631 227 2HH1 ARG 31 1HH2 ARG 31 -1.686 16.206 2.701 228 1HH2 ARG 31 1HH1 ARG 31 -4.852 16.283 1.349 229 2HH2 ARG 31 2HH1 ARG 31 -3.651 16.975 2.552 230 H LYS 32 H LYS 32 -0.474 7.523 1.390 231 HA LYS 32 HA LYS 32 -0.105 6.506 -1.489 232 1HB LYS 32 1HB LYS 32 2.180 6.879 0.565 233 2HB LYS 32 2HB LYS 32 2.305 5.904 -0.898 234 1HG LYS 32 1HG LYS 32 1.824 7.921 -2.325 235 2HG LYS 32 2HG LYS 32 1.746 8.927 -0.875 236 1HD LYS 32 1HD LYS 32 4.127 8.302 -0.301 237 2HD LYS 32 2HD LYS 32 4.216 7.297 -1.753 238 1HE LYS 32 1HE LYS 32 3.788 9.349 -3.198 239 2HE LYS 32 2HE LYS 32 3.700 10.354 -1.744 240 1HZ LYS 32 1HZ LYS 32 6.086 8.783 -2.598 241 2HZ LYS 32 2HZ LYS 32 5.902 10.418 -2.736 242 3HZ LYS 32 3HZ LYS 32 6.004 9.722 -1.242 243 H CYS 33 H CYS 33 -0.838 4.534 -1.560 244 HA CYS 33 HA CYS 33 -1.525 2.855 0.696 245 1HB CYS 33 1HB CYS 33 -1.234 2.244 -2.311 246 2HB CYS 33 2HB CYS 33 -1.819 1.037 -1.154 247 H HIS 34 H HIS 34 -0.564 1.229 1.772 248 HA HIS 34 HA HIS 34 1.983 -0.090 0.670 249 1HB HIS 34 1HB HIS 34 1.503 0.921 3.544 250 2HB HIS 34 2HB HIS 34 2.566 -0.423 3.219 251 HD1 HIS 34 HD1 HIS 34 5.051 0.100 2.533 252 HD2 HIS 34 HD2 HIS 34 2.293 3.378 2.244 253 HE1 HIS 34 HE1 HIS 34 6.314 2.299 2.082 254 HE2 HIS 34 HE2 HIS 34 4.746 4.338 1.896 255 H CYS 35 H CYS 35 1.311 -1.994 0.092 256 HA CYS 35 HA CYS 35 -0.949 -3.457 1.390 257 1HB CYS 35 1HB CYS 35 0.983 -4.353 -0.853 258 2HB CYS 35 2HB CYS 35 -0.500 -5.189 -0.341 259 H THR 36 H THR 36 -0.793 -5.629 2.158 260 HA THR 36 HA THR 36 1.859 -6.392 3.539 261 HB THR 36 HB THR 36 -0.996 -7.002 4.475 262 HG1 THR 36 HG1 THR 36 -0.406 -5.593 6.136 263 1HG2 THR 36 3HG2 THR 36 1.710 -7.565 5.865 264 2HG2 THR 36 1HG2 THR 36 0.097 -7.788 6.587 265 3HG2 THR 36 2HG2 THR 36 0.598 -8.798 5.216 266 HA PRO 37 HA PRO 37 1.167 -9.401 0.045 267 1HB PRO 37 1HB PRO 37 3.867 -10.420 1.106 268 2HB PRO 37 2HB PRO 37 3.331 -10.241 -0.579 269 1HG PRO 37 2HG PRO 37 4.906 -8.333 0.509 270 2HG PRO 37 1HG PRO 37 3.509 -7.828 -0.477 271 1HD PRO 37 1HD PRO 37 3.741 -7.864 2.575 272 2HD PRO 37 2HD PRO 37 2.994 -6.647 1.498 273 H LYS 38 H LYS 38 0.786 -11.541 -0.352 274 HA LYS 38 HA LYS 38 -0.183 -13.205 1.951 275 1HB LYS 38 1HB LYS 38 -1.516 -12.925 -0.169 276 2HB LYS 38 2HB LYS 38 -0.237 -13.680 -1.098 277 1HG LYS 38 1HG LYS 38 -1.981 -15.286 -0.812 278 2HG LYS 38 2HG LYS 38 -0.605 -15.855 0.119 279 1HD LYS 38 1HD LYS 38 -1.693 -14.989 2.242 280 2HD LYS 38 2HD LYS 38 -3.060 -14.390 1.293 281 1HE LYS 38 1HE LYS 38 -3.582 -16.766 0.552 282 2HE LYS 38 2HE LYS 38 -2.210 -17.362 1.500 283 1HZ LYS 38 2HZ LYS 38 -4.569 -15.924 2.622 284 2HZ LYS 38 3HZ LYS 38 -4.281 -17.548 2.729 285 3HZ LYS 38 1HZ LYS 38 -3.289 -16.480 3.507 No H/Q in entry = 285 Start of MODEL 14 Raw file had 289 H/Q atoms Start of MODEL 14 1 1H GLY 1 3H GLY 1 5.283 -4.405 5.042 2 2H GLY 1 1H GLY 1 3.744 -4.954 5.281 3 3H GLY 1 2H GLY 1 4.551 -5.337 3.892 4 1HA GLY 1 1HA GLY 1 2.867 -3.594 3.486 5 2HA GLY 1 2HA GLY 1 3.660 -2.610 4.707 6 H VAL 2 H VAL 2 3.954 -3.956 1.502 7 HA VAL 2 HA VAL 2 6.446 -2.332 0.893 8 HB VAL 2 HB VAL 2 6.527 -3.424 -1.320 9 1HG1 VAL 2 3HG2 VAL 2 7.858 -4.315 0.584 10 2HG1 VAL 2 1HG2 VAL 2 6.535 -5.421 1.024 11 3HG1 VAL 2 2HG2 VAL 2 7.382 -5.610 -0.531 12 1HG2 VAL 2 2HG1 VAL 2 4.134 -4.105 -1.703 13 2HG2 VAL 2 3HG1 VAL 2 5.241 -5.480 -1.861 14 3HG2 VAL 2 1HG1 VAL 2 4.253 -5.302 -0.396 15 HA PRO 3 HA PRO 3 3.707 0.903 -0.631 16 1HB PRO 3 1HB PRO 3 5.483 2.588 -1.966 17 2HB PRO 3 2HB PRO 3 5.394 2.393 -0.218 18 1HG PRO 3 2HG PRO 3 7.329 1.023 -2.145 19 2HG PRO 3 1HG PRO 3 7.708 1.839 -0.607 20 1HD PRO 3 2HD PRO 3 7.438 -0.905 -0.763 21 2HD PRO 3 1HD PRO 3 6.899 -0.015 0.694 22 H ILE 4 H ILE 4 2.239 0.724 -2.131 23 HA ILE 4 HA ILE 4 2.977 0.348 -5.086 24 HB ILE 4 HB ILE 4 0.758 -0.380 -5.618 25 1HG1 ILE 4 1HG1 ILE 4 -0.019 -0.615 -2.649 26 2HG1 ILE 4 2HG1 ILE 4 -0.511 0.705 -3.692 27 1HG2 ILE 4 2HG2 ILE 4 2.525 -2.082 -5.128 28 2HG2 ILE 4 3HG2 ILE 4 1.938 -2.225 -3.453 29 3HG2 ILE 4 1HG2 ILE 4 0.900 -2.711 -4.815 30 1HD1 ILE 4 2HD1 ILE 4 -1.710 -0.849 -5.249 31 2HD1 ILE 4 3HD1 ILE 4 -1.312 -2.218 -4.179 32 3HD1 ILE 4 1HD1 ILE 4 -2.343 -0.893 -3.589 33 H ASN 5 H ASN 5 2.305 1.890 -6.486 34 HA ASN 5 HA ASN 5 1.771 4.590 -5.325 35 1HB ASN 5 1HB ASN 5 2.190 5.532 -7.489 36 2HB ASN 5 2HB ASN 5 3.454 4.433 -7.002 37 1HD2 ASN 5 1HD2 ASN 5 1.841 3.780 -10.616 38 2HD2 ASN 5 2HD2 ASN 5 1.469 5.268 -9.600 39 H VAL 6 H VAL 6 -0.233 4.489 -4.485 40 HA VAL 6 HA VAL 6 -2.593 4.804 -6.376 41 HB VAL 6 HB VAL 6 -2.613 2.815 -4.010 42 1HG1 VAL 6 1HG2 VAL 6 -4.978 3.650 -5.821 43 2HG1 VAL 6 2HG2 VAL 6 -5.000 2.350 -4.603 44 3HG1 VAL 6 3HG2 VAL 6 -4.804 4.028 -4.088 45 1HG2 VAL 6 1HG1 VAL 6 -3.016 2.294 -7.031 46 2HG2 VAL 6 2HG1 VAL 6 -1.643 1.745 -6.038 47 3HG2 VAL 6 3HG1 VAL 6 -3.256 1.091 -5.738 48 H SER 7 H SER 7 -3.388 6.695 -5.847 49 HA SER 7 HA SER 7 -2.556 8.173 -3.433 50 1HB SER 7 1HB SER 7 -3.837 10.084 -4.319 51 2HB SER 7 2HB SER 7 -2.761 9.371 -5.519 52 HG SER 7 HG SER 7 -5.551 8.888 -5.275 53 H CYS 8 H CYS 8 -3.425 8.006 -1.526 54 HA CYS 8 HA CYS 8 -6.101 6.730 -1.073 55 1HB CYS 8 1HB CYS 8 -4.072 7.769 1.016 56 2HB CYS 8 2HB CYS 8 -5.465 6.711 1.321 57 H THR 9 H THR 9 -7.693 7.429 0.195 58 HA THR 9 HA THR 9 -7.726 10.185 1.441 59 HB THR 9 HB THR 9 -8.845 10.665 -0.625 60 HG1 THR 9 HG1 THR 9 -10.642 10.415 1.537 61 1HG2 THR 9 2HG2 THR 9 -9.827 8.480 -1.361 62 2HG2 THR 9 3HG2 THR 9 -11.005 8.545 -0.023 63 3HG2 THR 9 1HG2 THR 9 -11.046 9.772 -1.307 64 H GLY 10 H GLY 10 -6.992 8.543 2.979 65 1HA GLY 10 1HA GLY 10 -7.810 7.735 5.239 66 2HA GLY 10 2HA GLY 10 -9.283 7.142 4.493 67 H SER 11 H SER 11 -7.561 5.628 6.075 68 HA SER 11 HA SER 11 -5.853 3.786 4.536 69 1HB SER 11 1HB SER 11 -7.084 3.419 7.327 70 2HB SER 11 2HB SER 11 -5.954 2.293 6.572 71 HG SER 11 HG SER 11 -4.922 3.819 7.859 72 HA PRO 12 HA PRO 12 -9.703 0.637 4.292 73 1HB PRO 12 1HB PRO 12 -11.842 2.798 3.893 74 2HB PRO 12 2HB PRO 12 -12.027 1.145 4.518 75 1HG PRO 12 2HG PRO 12 -11.938 3.209 6.269 76 2HG PRO 12 1HG PRO 12 -11.000 1.741 6.639 77 1HD PRO 12 2HD PRO 12 -9.981 4.380 5.450 78 2HD PRO 12 1HD PRO 12 -9.261 3.377 6.745 79 H GLN 13 H GLN 13 -9.220 3.559 2.405 80 HA GLN 13 HA GLN 13 -10.275 2.701 -0.183 81 1HB GLN 13 1HB GLN 13 -7.934 4.610 0.483 82 2HB GLN 13 2HB GLN 13 -8.577 4.402 -1.128 83 1HG GLN 13 1HG GLN 13 -10.148 5.509 1.269 84 2HG GLN 13 2HG GLN 13 -9.434 6.439 -0.022 85 1HE2 GLN 13 1HE2 GLN 13 -12.136 5.672 -2.338 86 2HE2 GLN 13 2HE2 GLN 13 -10.372 6.181 -2.234 87 H CYS 14 H CYS 14 -7.075 2.022 1.269 88 HA CYS 14 HA CYS 14 -5.936 0.774 -1.170 89 1HB CYS 14 1HB CYS 14 -5.066 0.607 1.785 90 2HB CYS 14 2HB CYS 14 -4.090 0.092 0.396 91 H ILE 15 H ILE 15 -8.196 -0.606 1.111 92 HA ILE 15 HA ILE 15 -7.300 -3.336 1.217 93 HB ILE 15 HB ILE 15 -10.164 -2.239 1.311 94 1HG1 ILE 15 2HG1 ILE 15 -8.742 -1.199 3.057 95 2HG1 ILE 15 1HG1 ILE 15 -10.052 -2.136 3.696 96 1HG2 ILE 15 3HG2 ILE 15 -9.218 -5.010 2.260 97 2HG2 ILE 15 1HG2 ILE 15 -10.810 -4.289 2.614 98 3HG2 ILE 15 2HG2 ILE 15 -10.358 -4.658 0.945 99 1HD1 ILE 15 3HD1 ILE 15 -7.107 -3.083 3.602 100 2HD1 ILE 15 1HD1 ILE 15 -7.941 -2.420 5.025 101 3HD1 ILE 15 2HD1 ILE 15 -8.447 -3.986 4.351 102 H LYS 16 H LYS 16 -9.736 -2.041 -1.166 103 HA LYS 16 HA LYS 16 -9.777 -4.523 -2.718 104 1HB LYS 16 2HB LYS 16 -11.663 -2.976 -2.747 105 2HB LYS 16 1HB LYS 16 -10.729 -1.719 -3.505 106 1HG LYS 16 1HG LYS 16 -12.204 -2.779 -5.138 107 2HG LYS 16 2HG LYS 16 -10.535 -3.012 -5.599 108 1HD LYS 16 1HD LYS 16 -11.756 -5.038 -6.074 109 2HD LYS 16 2HD LYS 16 -10.591 -5.389 -4.809 110 1HE LYS 16 1HE LYS 16 -12.452 -5.247 -3.064 111 2HE LYS 16 2HE LYS 16 -13.616 -4.874 -4.345 112 1HZ LYS 16 3HZ LYS 16 -12.015 -7.382 -4.158 113 2HZ LYS 16 1HZ LYS 16 -13.618 -7.228 -3.794 114 3HZ LYS 16 2HZ LYS 16 -13.104 -7.040 -5.352 115 HA PRO 17 HA PRO 17 -6.395 -2.501 -5.818 116 1HB PRO 17 1HB PRO 17 -4.998 -0.867 -3.619 117 2HB PRO 17 2HB PRO 17 -4.977 -0.613 -5.378 118 1HG PRO 17 2HG PRO 17 -6.636 0.882 -3.826 119 2HG PRO 17 1HG PRO 17 -7.243 0.238 -5.371 120 1HD PRO 17 2HD PRO 17 -7.772 -0.800 -2.552 121 2HD PRO 17 1HD PRO 17 -8.885 -0.669 -3.941 122 H CYS 18 H CYS 18 -5.567 -3.155 -2.384 123 HA CYS 18 HA CYS 18 -3.129 -4.723 -2.884 124 1HB CYS 18 1HB CYS 18 -5.051 -4.796 -0.468 125 2HB CYS 18 2HB CYS 18 -3.452 -5.550 -0.536 126 H LYS 19 H LYS 19 -6.510 -5.900 -2.160 127 HA LYS 19 HA LYS 19 -5.977 -8.713 -2.631 128 1HB LYS 19 2HB LYS 19 -8.590 -7.079 -2.872 129 2HB LYS 19 1HB LYS 19 -8.528 -8.814 -2.911 130 1HG LYS 19 2HG LYS 19 -7.769 -7.054 -0.523 131 2HG LYS 19 1HG LYS 19 -9.260 -7.936 -0.735 132 1HD LYS 19 1HD LYS 19 -6.462 -9.183 -0.310 133 2HD LYS 19 2HD LYS 19 -7.700 -8.965 0.894 134 1HE LYS 19 1HE LYS 19 -7.901 -11.240 0.395 135 2HE LYS 19 2HE LYS 19 -9.253 -10.534 -0.486 136 1HZ LYS 19 1HZ LYS 19 -6.615 -11.305 -1.663 137 2HZ LYS 19 2HZ LYS 19 -8.032 -12.138 -1.829 138 3HZ LYS 19 3HZ LYS 19 -7.865 -10.645 -2.517 139 H ASP 20 H ASP 20 -7.357 -6.297 -4.886 140 HA ASP 20 HA ASP 20 -7.608 -7.976 -7.222 141 1HB ASP 20 1HB ASP 20 -8.578 -5.638 -6.859 142 2HB ASP 20 2HB ASP 20 -6.990 -4.946 -7.130 143 H ALA 21 H ALA 21 -4.683 -6.151 -6.171 144 HA ALA 21 HA ALA 21 -3.004 -6.921 -8.498 145 1HB ALA 21 2HB ALA 21 -2.429 -4.948 -7.076 146 2HB ALA 21 3HB ALA 21 -2.161 -6.001 -5.664 147 3HB ALA 21 1HB ALA 21 -1.095 -6.116 -7.082 148 H GLY 22 H GLY 22 -3.298 -8.275 -5.195 149 1HA GLY 22 1HA GLY 22 -3.276 -10.903 -5.193 150 2HA GLY 22 2HA GLY 22 -1.737 -10.798 -6.037 151 H MET 23 H MET 23 -3.190 -9.177 -3.204 152 HA MET 23 HA MET 23 -0.889 -10.005 -1.390 153 1HB MET 23 1HB MET 23 -1.655 -7.045 -1.914 154 2HB MET 23 2HB MET 23 -0.562 -7.606 -0.663 155 1HG MET 23 2HG MET 23 0.922 -8.655 -2.526 156 2HG MET 23 1HG MET 23 -0.066 -7.737 -3.680 157 1HE MET 23 3HE MET 23 1.979 -6.419 -4.593 158 2HE MET 23 2HE MET 23 3.136 -5.506 -3.583 159 3HE MET 23 1HE MET 23 3.098 -7.293 -3.498 160 H ARG 24 H ARG 24 -1.295 -9.168 0.865 161 HA ARG 24 HA ARG 24 -3.941 -10.408 1.609 162 1HB ARG 24 1HB ARG 24 -1.503 -9.688 3.346 163 2HB ARG 24 2HB ARG 24 -2.980 -10.409 3.963 164 1HG ARG 24 1HG ARG 24 -2.686 -12.415 2.527 165 2HG ARG 24 2HG ARG 24 -1.217 -11.758 1.824 166 1HD ARG 24 1HD ARG 24 -1.586 -12.362 4.837 167 2HD ARG 24 2HD ARG 24 -0.883 -13.485 3.670 168 HE ARG 24 HE ARG 24 0.638 -11.013 3.471 169 1HH1 ARG 24 2HH2 ARG 24 0.116 -13.636 5.814 170 2HH1 ARG 24 1HH2 ARG 24 1.790 -13.363 6.515 171 1HH2 ARG 24 1HH1 ARG 24 2.525 -10.793 4.348 172 2HH2 ARG 24 2HH1 ARG 24 3.058 -11.864 5.739 173 H PHE 25 H PHE 25 -2.250 -7.620 3.143 174 HA PHE 25 HA PHE 25 -4.999 -6.435 3.783 175 1HB PHE 25 1HB PHE 25 -2.304 -5.974 5.221 176 2HB PHE 25 2HB PHE 25 -3.846 -5.322 5.698 177 HD1 PHE 25 HD2 PHE 25 -5.748 -6.911 6.452 178 HD2 PHE 25 HD1 PHE 25 -1.691 -8.255 5.940 179 HE1 PHE 25 HE2 PHE 25 -6.223 -8.908 7.810 180 HE2 PHE 25 HE1 PHE 25 -2.186 -10.243 7.293 181 HZ PHE 25 HZ PHE 25 -4.449 -10.577 8.230 182 H GLY 26 H GLY 26 -4.988 -4.096 4.115 183 1HA GLY 26 1HA GLY 26 -3.289 -2.485 2.114 184 2HA GLY 26 2HA GLY 26 -5.039 -2.438 1.972 185 H LYS 27 H LYS 27 -2.292 -1.530 3.872 186 HA LYS 27 HA LYS 27 -3.993 0.355 5.614 187 1HB LYS 27 1HB LYS 27 -2.747 -1.434 6.903 188 2HB LYS 27 2HB LYS 27 -1.219 -0.834 6.267 189 1HG LYS 27 1HG LYS 27 -1.695 1.423 7.369 190 2HG LYS 27 2HG LYS 27 -3.206 0.776 8.009 191 1HD LYS 27 1HD LYS 27 -1.912 -0.991 9.272 192 2HD LYS 27 2HD LYS 27 -0.396 -0.366 8.643 193 1HE LYS 27 1HE LYS 27 -2.363 1.251 10.411 194 2HE LYS 27 2HE LYS 27 -0.971 0.360 11.019 195 1HZ LYS 27 1HZ LYS 27 0.484 1.791 9.690 196 2HZ LYS 27 2HZ LYS 27 -0.810 2.639 9.108 197 3HZ LYS 27 3HZ LYS 27 -0.444 2.691 10.718 198 H CYS 28 H CYS 28 -3.775 2.394 5.002 199 HA CYS 28 HA CYS 28 -1.649 3.134 3.000 200 1HB CYS 28 1HB CYS 28 -4.138 3.656 2.636 201 2HB CYS 28 2HB CYS 28 -3.974 4.950 3.831 202 H MET 29 H MET 29 -0.023 4.394 3.347 203 HA MET 29 HA MET 29 0.358 5.999 5.925 204 1HB MET 29 1HB MET 29 2.328 5.390 3.625 205 2HB MET 29 2HB MET 29 2.704 6.358 5.042 206 1HG MET 29 1HG MET 29 1.980 3.373 5.147 207 2HG MET 29 2HG MET 29 3.596 4.075 5.312 208 1HE MET 29 2HE MET 29 3.689 2.594 7.615 209 2HE MET 29 1HE MET 29 2.559 2.843 8.980 210 3HE MET 29 3HE MET 29 1.969 2.114 7.457 211 H ASN 30 H ASN 30 1.913 8.119 4.699 212 HA ASN 30 HA ASN 30 -0.319 9.999 4.486 213 1HB ASN 30 1HB ASN 30 2.686 10.459 3.980 214 2HB ASN 30 2HB ASN 30 1.490 11.741 3.973 215 1HD2 ASN 30 1HD2 ASN 30 1.224 11.845 7.569 216 2HD2 ASN 30 2HD2 ASN 30 0.430 12.331 5.982 217 H ARG 31 H ARG 31 -1.591 9.747 2.868 218 HA ARG 31 HA ARG 31 -2.576 9.638 0.765 219 1HB ARG 31 1HB ARG 31 -0.243 11.362 -0.251 220 2HB ARG 31 2HB ARG 31 -1.787 11.128 -1.052 221 1HG ARG 31 1HG ARG 31 -1.387 12.623 1.607 222 2HG ARG 31 2HG ARG 31 -1.580 13.319 0.020 223 1HD ARG 31 1HD ARG 31 -3.696 13.601 0.958 224 2HD ARG 31 2HD ARG 31 -3.929 12.233 -0.133 225 HE ARG 31 HE ARG 31 -3.315 11.077 2.440 226 1HH1 ARG 31 2HH2 ARG 31 -5.878 13.160 1.126 227 2HH1 ARG 31 1HH2 ARG 31 -7.069 12.486 2.347 228 1HH2 ARG 31 1HH1 ARG 31 -4.749 10.378 3.778 229 2HH2 ARG 31 2HH1 ARG 31 -6.470 11.014 3.748 230 H LYS 32 H LYS 32 -0.376 7.505 1.326 231 HA LYS 32 HA LYS 32 -0.271 6.431 -1.549 232 1HB LYS 32 1HB LYS 32 2.210 6.766 0.268 233 2HB LYS 32 2HB LYS 32 2.157 5.737 -1.160 234 1HG LYS 32 2HG LYS 32 1.591 7.729 -2.604 235 2HG LYS 32 1HG LYS 32 1.738 8.782 -1.195 236 1HD LYS 32 1HD LYS 32 4.128 8.049 -0.877 237 2HD LYS 32 2HD LYS 32 4.020 6.991 -2.275 238 1HE LYS 32 1HE LYS 32 3.644 10.068 -2.370 239 2HE LYS 32 2HE LYS 32 5.163 9.235 -2.687 240 1HZ LYS 32 2HZ LYS 32 4.112 8.100 -4.569 241 2HZ LYS 32 3HZ LYS 32 2.680 8.874 -4.289 242 3HZ LYS 32 1HZ LYS 32 4.012 9.740 -4.740 243 H CYS 33 H CYS 33 -0.967 4.456 -1.557 244 HA CYS 33 HA CYS 33 -1.600 2.827 0.739 245 1HB CYS 33 1HB CYS 33 -1.323 2.127 -2.248 246 2HB CYS 33 2HB CYS 33 -1.884 0.948 -1.052 247 H HIS 34 H HIS 34 -0.623 1.224 1.834 248 HA HIS 34 HA HIS 34 1.946 -0.065 0.743 249 1HB HIS 34 1HB HIS 34 1.378 0.742 3.658 250 2HB HIS 34 2HB HIS 34 2.466 -0.564 3.251 251 HD1 HIS 34 HD1 HIS 34 4.961 0.125 3.043 252 HD2 HIS 34 HD2 HIS 34 2.144 3.257 2.223 253 HE1 HIS 34 HE1 HIS 34 6.186 2.357 2.656 254 HE2 HIS 34 HE2 HIS 34 4.578 4.310 2.154 255 H CYS 35 H CYS 35 1.235 -1.864 -0.023 256 HA CYS 35 HA CYS 35 -0.976 -3.489 1.247 257 1HB CYS 35 1HB CYS 35 0.606 -3.874 -1.375 258 2HB CYS 35 2HB CYS 35 -0.656 -4.977 -0.787 259 H THR 36 H THR 36 -0.616 -5.370 2.353 260 HA THR 36 HA THR 36 2.194 -6.056 3.195 261 HB THR 36 HB THR 36 -0.480 -7.259 4.108 262 HG1 THR 36 HG1 THR 36 -0.044 -5.993 5.923 263 1HG2 THR 36 3HG2 THR 36 2.337 -7.550 5.350 264 2HG2 THR 36 1HG2 THR 36 0.812 -8.115 6.079 265 3HG2 THR 36 2HG2 THR 36 1.402 -8.853 4.575 266 HA PRO 37 HA PRO 37 1.964 -8.782 -0.472 267 1HB PRO 37 1HB PRO 37 4.545 -9.824 -0.542 268 2HB PRO 37 2HB PRO 37 4.126 -8.155 -0.940 269 1HG PRO 37 1HG PRO 37 5.194 -9.222 1.719 270 2HG PRO 37 2HG PRO 37 5.761 -7.806 0.800 271 1HD PRO 37 1HD PRO 37 4.004 -7.575 2.931 272 2HD PRO 37 2HD PRO 37 3.908 -6.465 1.533 273 H LYS 38 H LYS 38 1.372 -10.767 -0.999 274 HA LYS 38 HA LYS 38 0.943 -12.846 1.113 275 1HB LYS 38 1HB LYS 38 -0.811 -12.278 -0.603 276 2HB LYS 38 2HB LYS 38 0.245 -12.816 -1.892 277 1HG LYS 38 1HG LYS 38 -1.370 -14.533 -1.531 278 2HG LYS 38 2HG LYS 38 0.167 -15.175 -0.977 279 1HD LYS 38 1HD LYS 38 -0.539 -14.631 1.446 280 2HD LYS 38 2HD LYS 38 -2.063 -14.022 0.816 281 1HE LYS 38 1HE LYS 38 -2.513 -16.232 1.624 282 2HE LYS 38 2HE LYS 38 -2.591 -16.335 -0.133 283 1HZ LYS 38 3HZ LYS 38 -0.260 -17.154 1.547 284 2HZ LYS 38 1HZ LYS 38 -1.338 -18.174 0.823 285 3HZ LYS 38 2HZ LYS 38 -0.316 -17.261 -0.100 No H/Q in entry = 285 Start of MODEL 15 Raw file had 289 H/Q atoms Start of MODEL 15 1 1H GLY 1 1H GLY 1 6.107 -3.821 4.444 2 2H GLY 1 2H GLY 1 4.646 -4.194 5.121 3 3H GLY 1 3H GLY 1 5.028 -4.761 3.617 4 1HA GLY 1 1HA GLY 1 3.436 -2.893 3.476 5 2HA GLY 1 2HA GLY 1 4.593 -1.906 4.358 6 H VAL 2 H VAL 2 4.080 -3.672 1.354 7 HA VAL 2 HA VAL 2 6.384 -2.259 -0.020 8 HB VAL 2 HB VAL 2 5.928 -3.657 -2.013 9 1HG1 VAL 2 3HG2 VAL 2 7.692 -4.267 -0.357 10 2HG1 VAL 2 1HG2 VAL 2 6.527 -5.264 0.548 11 3HG1 VAL 2 2HG2 VAL 2 6.987 -5.707 -1.115 12 1HG2 VAL 2 2HG1 VAL 2 3.528 -4.360 -1.707 13 2HG2 VAL 2 3HG1 VAL 2 4.595 -5.762 -1.862 14 3HG2 VAL 2 1HG1 VAL 2 3.975 -5.293 -0.263 15 HA PRO 3 HA PRO 3 3.144 0.687 -1.192 16 1HB PRO 3 1HB PRO 3 4.639 2.670 -2.450 17 2HB PRO 3 2HB PRO 3 4.648 2.353 -0.713 18 1HG PRO 3 1HG PRO 3 6.659 1.362 -2.795 19 2HG PRO 3 2HG PRO 3 7.000 2.130 -1.225 20 1HD PRO 3 1HD PRO 3 7.054 -0.619 -1.557 21 2HD PRO 3 2HD PRO 3 6.511 0.118 -0.017 22 H ILE 4 H ILE 4 1.696 0.808 -2.714 23 HA ILE 4 HA ILE 4 2.391 0.327 -5.664 24 HB ILE 4 HB ILE 4 0.077 -0.258 -6.117 25 1HG1 ILE 4 1HG1 ILE 4 -0.554 -0.471 -3.115 26 2HG1 ILE 4 2HG1 ILE 4 -0.998 0.923 -4.084 27 1HG2 ILE 4 2HG2 ILE 4 1.765 -2.053 -5.712 28 2HG2 ILE 4 3HG2 ILE 4 1.264 -2.157 -4.008 29 3HG2 ILE 4 1HG2 ILE 4 0.127 -2.584 -5.308 30 1HD1 ILE 4 2HD1 ILE 4 -2.388 -0.513 -5.623 31 2HD1 ILE 4 3HD1 ILE 4 -2.017 -1.935 -4.618 32 3HD1 ILE 4 1HD1 ILE 4 -2.930 -0.574 -3.929 33 H ASN 5 H ASN 5 1.214 1.620 -7.170 34 HA ASN 5 HA ASN 5 1.195 4.512 -6.351 35 1HB ASN 5 1HB ASN 5 1.108 5.103 -8.670 36 2HB ASN 5 2HB ASN 5 2.390 3.965 -8.344 37 1HD2 ASN 5 1HD2 ASN 5 -0.117 2.988 -11.313 38 2HD2 ASN 5 2HD2 ASN 5 -0.115 4.633 -10.489 39 H VAL 6 H VAL 6 -0.548 4.460 -4.956 40 HA VAL 6 HA VAL 6 -3.264 4.978 -6.220 41 HB VAL 6 HB VAL 6 -2.774 2.862 -4.028 42 1HG1 VAL 6 1HG2 VAL 6 -5.520 4.056 -4.801 43 2HG1 VAL 6 2HG2 VAL 6 -5.254 2.641 -3.746 44 3HG1 VAL 6 3HG2 VAL 6 -4.705 4.237 -3.230 45 1HG2 VAL 6 1HG1 VAL 6 -4.265 2.672 -6.731 46 2HG2 VAL 6 2HG1 VAL 6 -2.701 1.922 -6.332 47 3HG2 VAL 6 3HG1 VAL 6 -4.166 1.374 -5.516 48 H SER 7 H SER 7 -3.591 6.976 -5.604 49 HA SER 7 HA SER 7 -2.323 8.162 -3.163 50 1HB SER 7 1HB SER 7 -3.214 10.334 -3.914 51 2HB SER 7 2HB SER 7 -2.278 9.511 -5.161 52 HG SER 7 HG SER 7 -4.260 8.804 -6.073 53 H CYS 8 H CYS 8 -3.231 7.975 -1.281 54 HA CYS 8 HA CYS 8 -6.056 7.056 -0.970 55 1HB CYS 8 1HB CYS 8 -3.978 7.571 1.259 56 2HB CYS 8 2HB CYS 8 -5.464 6.623 1.371 57 H THR 9 H THR 9 -7.523 7.737 0.469 58 HA THR 9 HA THR 9 -7.475 10.607 1.528 59 HB THR 9 HB THR 9 -9.414 10.096 0.050 60 HG1 THR 9 HG1 THR 9 -9.973 10.635 2.765 61 1HG2 THR 9 2HG2 THR 9 -9.982 7.702 0.803 62 2HG2 THR 9 3HG2 THR 9 -10.590 8.381 2.329 63 3HG2 THR 9 1HG2 THR 9 -11.360 8.828 0.790 64 H GLY 10 H GLY 10 -8.137 7.209 2.419 65 1HA GLY 10 2HA GLY 10 -6.755 7.572 5.057 66 2HA GLY 10 1HA GLY 10 -8.443 7.045 5.200 67 H SER 11 H SER 11 -7.710 5.020 6.024 68 HA SER 11 HA SER 11 -5.899 3.192 4.566 69 1HB SER 11 1HB SER 11 -7.833 2.564 6.870 70 2HB SER 11 2HB SER 11 -6.683 1.421 6.174 71 HG SER 11 HG SER 11 -5.852 2.514 7.955 72 HA PRO 12 HA PRO 12 -9.947 0.709 3.137 73 1HB PRO 12 1HB PRO 12 -11.699 3.141 2.472 74 2HB PRO 12 2HB PRO 12 -12.198 1.489 2.901 75 1HG PRO 12 2HG PRO 12 -12.245 3.410 4.808 76 2HG PRO 12 1HG PRO 12 -11.582 1.810 5.226 77 1HD PRO 12 1HD PRO 12 -10.033 4.363 4.532 78 2HD PRO 12 2HD PRO 12 -9.726 3.170 5.826 79 H GLN 13 H GLN 13 -9.039 3.736 1.435 80 HA GLN 13 HA GLN 13 -9.647 2.766 -1.269 81 1HB GLN 13 1HB GLN 13 -7.789 5.012 -0.255 82 2HB GLN 13 2HB GLN 13 -7.840 4.581 -1.951 83 1HG GLN 13 2HG GLN 13 -10.400 4.873 -1.908 84 2HG GLN 13 1HG GLN 13 -10.231 5.555 -0.295 85 1HE2 GLN 13 1HE2 GLN 13 -10.302 8.445 -2.621 86 2HE2 GLN 13 2HE2 GLN 13 -11.424 7.128 -1.994 87 H CYS 14 H CYS 14 -6.811 2.041 0.694 88 HA CYS 14 HA CYS 14 -5.307 0.820 -1.629 89 1HB CYS 14 1HB CYS 14 -4.774 0.709 1.416 90 2HB CYS 14 2HB CYS 14 -3.671 0.131 0.149 91 H ILE 15 H ILE 15 -7.576 -0.392 0.843 92 HA ILE 15 HA ILE 15 -6.654 -3.119 0.950 93 HB ILE 15 HB ILE 15 -9.501 -2.142 1.521 94 1HG1 ILE 15 2HG1 ILE 15 -7.111 -2.479 3.455 95 2HG1 ILE 15 1HG1 ILE 15 -7.728 -0.945 2.879 96 1HG2 ILE 15 2HG2 ILE 15 -9.413 -4.656 1.278 97 2HG2 ILE 15 3HG2 ILE 15 -8.091 -4.737 2.467 98 3HG2 ILE 15 1HG2 ILE 15 -9.722 -4.205 2.949 99 1HD1 ILE 15 2HD1 ILE 15 -9.977 -1.436 4.000 100 2HD1 ILE 15 3HD1 ILE 15 -9.210 -2.861 4.755 101 3HD1 ILE 15 1HD1 ILE 15 -8.587 -1.231 5.097 102 H LYS 16 H LYS 16 -9.412 -1.910 -1.095 103 HA LYS 16 HA LYS 16 -9.753 -4.491 -2.455 104 1HB LYS 16 2HB LYS 16 -11.586 -2.912 -2.224 105 2HB LYS 16 1HB LYS 16 -10.791 -1.709 -3.205 106 1HG LYS 16 1HG LYS 16 -10.920 -3.311 -5.208 107 2HG LYS 16 2HG LYS 16 -11.679 -4.499 -4.163 108 1HD LYS 16 1HD LYS 16 -13.439 -3.546 -5.378 109 2HD LYS 16 2HD LYS 16 -13.635 -2.882 -3.773 110 1HE LYS 16 1HE LYS 16 -12.252 -1.363 -6.112 111 2HE LYS 16 2HE LYS 16 -13.989 -1.315 -5.825 112 1HZ LYS 16 2HZ LYS 16 -13.580 -0.343 -3.637 113 2HZ LYS 16 3HZ LYS 16 -11.946 -0.376 -3.880 114 3HZ LYS 16 1HZ LYS 16 -12.903 0.579 -4.829 115 HA PRO 17 HA PRO 17 -6.971 -2.723 -6.239 116 1HB PRO 17 1HB PRO 17 -5.294 -0.859 -4.447 117 2HB PRO 17 2HB PRO 17 -5.528 -0.777 -6.203 118 1HG PRO 17 1HG PRO 17 -6.997 0.837 -4.639 119 2HG PRO 17 2HG PRO 17 -7.836 -0.039 -5.939 120 1HD PRO 17 1HD PRO 17 -7.776 -0.735 -2.953 121 2HD PRO 17 2HD PRO 17 -9.141 -0.759 -4.108 122 H CYS 18 H CYS 18 -5.375 -2.879 -3.018 123 HA CYS 18 HA CYS 18 -3.085 -4.522 -3.870 124 1HB CYS 18 1HB CYS 18 -4.280 -3.870 -1.110 125 2HB CYS 18 2HB CYS 18 -2.889 -4.925 -1.311 126 H LYS 19 H LYS 19 -6.142 -5.517 -2.192 127 HA LYS 19 HA LYS 19 -5.523 -8.350 -2.088 128 1HB LYS 19 1HB LYS 19 -7.309 -7.100 -0.776 129 2HB LYS 19 2HB LYS 19 -8.316 -7.044 -2.217 130 1HG LYS 19 2HG LYS 19 -8.390 -9.575 -2.241 131 2HG LYS 19 1HG LYS 19 -7.295 -9.625 -0.858 132 1HD LYS 19 1HD LYS 19 -8.997 -8.363 0.531 133 2HD LYS 19 2HD LYS 19 -10.109 -8.327 -0.829 134 1HE LYS 19 1HE LYS 19 -9.058 -10.915 0.518 135 2HE LYS 19 2HE LYS 19 -10.577 -10.121 0.924 136 1HZ LYS 19 1HZ LYS 19 -11.344 -10.495 -1.357 137 2HZ LYS 19 2HZ LYS 19 -9.928 -11.247 -1.754 138 3HZ LYS 19 3HZ LYS 19 -10.935 -11.922 -0.632 139 H ASP 20 H ASP 20 -7.409 -6.609 -4.589 140 HA ASP 20 HA ASP 20 -7.756 -8.891 -6.408 141 1HB ASP 20 1HB ASP 20 -7.721 -5.859 -7.010 142 2HB ASP 20 2HB ASP 20 -8.095 -7.072 -8.215 143 H ALA 21 H ALA 21 -5.035 -6.550 -6.207 144 HA ALA 21 HA ALA 21 -3.572 -7.542 -8.564 145 1HB ALA 21 2HB ALA 21 -3.057 -5.335 -7.519 146 2HB ALA 21 3HB ALA 21 -2.500 -6.130 -6.026 147 3HB ALA 21 1HB ALA 21 -1.603 -6.356 -7.542 148 H GLY 22 H GLY 22 -3.147 -8.335 -5.091 149 1HA GLY 22 2HA GLY 22 -2.862 -11.047 -5.025 150 2HA GLY 22 1HA GLY 22 -1.296 -10.673 -5.738 151 H MET 23 H MET 23 -3.202 -9.154 -3.122 152 HA MET 23 HA MET 23 -0.934 -9.669 -1.124 153 1HB MET 23 1HB MET 23 -2.492 -7.037 -1.205 154 2HB MET 23 2HB MET 23 -1.063 -7.409 -0.268 155 1HG MET 23 1HG MET 23 -1.098 -6.989 -3.315 156 2HG MET 23 2HG MET 23 -0.564 -5.833 -2.094 157 1HE MET 23 3HE MET 23 1.758 -5.509 -3.252 158 2HE MET 23 2HE MET 23 2.849 -6.851 -3.706 159 3HE MET 23 1HE MET 23 1.280 -6.652 -4.546 160 H ARG 24 H ARG 24 -1.690 -9.018 1.117 161 HA ARG 24 HA ARG 24 -4.346 -10.410 1.752 162 1HB ARG 24 1HB ARG 24 -1.980 -9.796 3.624 163 2HB ARG 24 2HB ARG 24 -3.534 -10.426 4.146 164 1HG ARG 24 2HG ARG 24 -3.231 -12.458 2.686 165 2HG ARG 24 1HG ARG 24 -1.648 -11.877 2.200 166 1HD ARG 24 2HD ARG 24 -2.440 -12.484 5.126 167 2HD ARG 24 1HD ARG 24 -1.665 -13.643 4.039 168 HE ARG 24 HE ARG 24 0.028 -11.291 4.050 169 1HH1 ARG 24 2HH2 ARG 24 -0.979 -13.826 6.331 170 2HH1 ARG 24 1HH2 ARG 24 0.617 -13.678 7.222 171 1HH2 ARG 24 1HH1 ARG 24 1.809 -11.209 5.139 172 2HH2 ARG 24 2HH1 ARG 24 2.088 -12.297 6.592 173 H PHE 25 H PHE 25 -2.464 -7.603 3.023 174 HA PHE 25 HA PHE 25 -5.120 -6.176 3.617 175 1HB PHE 25 1HB PHE 25 -2.440 -5.898 5.132 176 2HB PHE 25 2HB PHE 25 -3.931 -5.091 5.522 177 HD1 PHE 25 HD2 PHE 25 -6.008 -6.497 6.233 178 HD2 PHE 25 HD1 PHE 25 -2.039 -8.151 6.042 179 HE1 PHE 25 HE2 PHE 25 -6.706 -8.373 7.667 180 HE2 PHE 25 HE1 PHE 25 -2.754 -10.016 7.469 181 HZ PHE 25 HZ PHE 25 -5.086 -10.135 8.284 182 H GLY 26 H GLY 26 -4.938 -3.877 3.791 183 1HA GLY 26 2HA GLY 26 -2.896 -2.483 1.967 184 2HA GLY 26 1HA GLY 26 -4.601 -2.212 1.661 185 H LYS 27 H LYS 27 -1.951 -1.672 3.859 186 HA LYS 27 HA LYS 27 -3.642 0.053 5.745 187 1HB LYS 27 1HB LYS 27 -2.203 -1.782 6.718 188 2HB LYS 27 2HB LYS 27 -0.761 -1.012 6.065 189 1HG LYS 27 2HG LYS 27 -1.374 1.082 7.457 190 2HG LYS 27 1HG LYS 27 -2.685 0.167 8.182 191 1HD LYS 27 1HD LYS 27 0.331 -0.545 8.356 192 2HD LYS 27 2HD LYS 27 -0.585 0.338 9.552 193 1HE LYS 27 1HE LYS 27 -0.496 -1.802 10.490 194 2HE LYS 27 2HE LYS 27 -2.129 -1.738 9.836 195 1HZ LYS 27 1HZ LYS 27 0.216 -3.062 8.540 196 2HZ LYS 27 2HZ LYS 27 -1.025 -3.828 9.315 197 3HZ LYS 27 3HZ LYS 27 -1.307 -3.020 7.902 198 H CYS 28 H CYS 28 -3.782 2.044 4.890 199 HA CYS 28 HA CYS 28 -1.583 3.107 3.134 200 1HB CYS 28 1HB CYS 28 -4.097 3.252 2.520 201 2HB CYS 28 2HB CYS 28 -4.171 4.633 3.627 202 H MET 29 H MET 29 -0.106 4.422 3.786 203 HA MET 29 HA MET 29 -0.285 6.069 6.345 204 1HB MET 29 1HB MET 29 2.034 5.772 4.326 205 2HB MET 29 2HB MET 29 2.094 6.684 5.826 206 1HG MET 29 1HG MET 29 1.745 3.639 5.655 207 2HG MET 29 2HG MET 29 3.201 4.512 6.146 208 1HE MET 29 1HE MET 29 2.773 2.600 8.249 209 2HE MET 29 3HE MET 29 1.403 2.761 9.388 210 3HE MET 29 2HE MET 29 1.106 2.233 7.707 211 H ASN 30 H ASN 30 1.116 8.384 5.456 212 HA ASN 30 HA ASN 30 -1.253 9.986 4.833 213 1HB ASN 30 1HB ASN 30 1.715 10.820 4.907 214 2HB ASN 30 2HB ASN 30 0.397 11.949 4.657 215 1HD2 ASN 30 1HD2 ASN 30 -0.550 11.990 8.132 216 2HD2 ASN 30 2HD2 ASN 30 -1.058 12.422 6.417 217 H ARG 31 H ARG 31 -2.164 9.666 3.004 218 HA ARG 31 HA ARG 31 -2.742 9.664 0.747 219 1HB ARG 31 1HB ARG 31 -0.303 11.495 0.351 220 2HB ARG 31 2HB ARG 31 -1.533 11.203 -0.864 221 1HG ARG 31 1HG ARG 31 -3.290 12.258 0.402 222 2HG ARG 31 2HG ARG 31 -2.335 12.355 1.866 223 1HD ARG 31 1HD ARG 31 -1.717 13.895 -0.731 224 2HD ARG 31 2HD ARG 31 -2.548 14.563 0.658 225 HE ARG 31 HE ARG 31 0.396 14.143 0.384 226 1HH1 ARG 31 2HH2 ARG 31 -2.179 14.543 2.807 227 2HH1 ARG 31 1HH2 ARG 31 -0.939 15.077 4.050 228 1HH2 ARG 31 1HH1 ARG 31 1.710 14.758 1.878 229 2HH2 ARG 31 2HH1 ARG 31 1.112 15.189 3.559 230 H LYS 32 H LYS 32 -0.483 7.596 1.663 231 HA LYS 32 HA LYS 32 -0.039 6.531 -1.167 232 1HB LYS 32 1HB LYS 32 2.255 7.107 0.827 233 2HB LYS 32 2HB LYS 32 2.424 5.999 -0.517 234 1HG LYS 32 2HG LYS 32 1.853 8.999 -0.762 235 2HG LYS 32 1HG LYS 32 3.390 8.207 -1.013 236 1HD LYS 32 1HD LYS 32 0.883 7.881 -2.778 237 2HD LYS 32 2HD LYS 32 2.312 8.829 -3.143 238 1HE LYS 32 1HE LYS 32 3.720 6.700 -3.183 239 2HE LYS 32 2HE LYS 32 2.264 5.745 -2.860 240 1HZ LYS 32 1HZ LYS 32 2.661 7.492 -5.238 241 2HZ LYS 32 2HZ LYS 32 2.740 5.841 -5.219 242 3HZ LYS 32 3HZ LYS 32 1.303 6.603 -4.928 243 H CYS 33 H CYS 33 -0.537 4.535 -1.246 244 HA CYS 33 HA CYS 33 -1.258 2.788 0.901 245 1HB CYS 33 1HB CYS 33 -0.435 2.128 -2.011 246 2HB CYS 33 2HB CYS 33 -1.153 0.944 -0.904 247 H HIS 34 H HIS 34 -0.330 1.146 2.057 248 HA HIS 34 HA HIS 34 2.369 -0.004 1.211 249 1HB HIS 34 1HB HIS 34 1.755 1.027 4.058 250 2HB HIS 34 2HB HIS 34 3.016 -0.138 3.711 251 HD1 HIS 34 HD1 HIS 34 5.140 0.684 2.078 252 HD2 HIS 34 HD2 HIS 34 2.250 3.623 3.248 253 HE1 HIS 34 HE1 HIS 34 5.970 3.038 1.491 254 HE2 HIS 34 HE2 HIS 34 4.322 4.890 2.187 255 H CYS 35 H CYS 35 1.623 -1.896 0.623 256 HA CYS 35 HA CYS 35 -0.567 -3.312 2.182 257 1HB CYS 35 1HB CYS 35 0.502 -3.673 -0.693 258 2HB CYS 35 2HB CYS 35 -0.779 -4.655 0.035 259 H THR 36 H THR 36 -0.506 -5.460 2.716 260 HA THR 36 HA THR 36 2.251 -6.562 3.437 261 HB THR 36 HB THR 36 -0.532 -7.300 4.499 262 HG1 THR 36 HG1 THR 36 0.233 -6.211 6.318 263 1HG2 THR 36 3HG2 THR 36 2.252 -8.146 5.547 264 2HG2 THR 36 1HG2 THR 36 0.688 -8.463 6.343 265 3HG2 THR 36 2HG2 THR 36 1.057 -9.226 4.783 266 HA PRO 37 HA PRO 37 1.217 -9.107 -0.293 267 1HB PRO 37 1HB PRO 37 3.885 -10.493 0.345 268 2HB PRO 37 2HB PRO 37 3.283 -9.896 -1.215 269 1HG PRO 37 1HG PRO 37 5.104 -8.434 0.161 270 2HG PRO 37 2HG PRO 37 3.718 -7.610 -0.595 271 1HD PRO 37 1HD PRO 37 4.032 -8.417 2.357 272 2HD PRO 37 2HD PRO 37 3.499 -6.865 1.659 273 H LYS 38 H LYS 38 0.724 -11.175 -0.986 274 HA LYS 38 HA LYS 38 0.049 -13.203 1.213 275 1HB LYS 38 1HB LYS 38 -1.837 -12.113 -0.098 276 2HB LYS 38 2HB LYS 38 -1.233 -12.842 -1.574 277 1HG LYS 38 1HG LYS 38 -1.699 -15.125 -0.674 278 2HG LYS 38 2HG LYS 38 -2.029 -14.467 0.921 279 1HD LYS 38 1HD LYS 38 -4.125 -15.011 -0.027 280 2HD LYS 38 2HD LYS 38 -4.073 -13.268 0.067 281 1HE LYS 38 1HE LYS 38 -3.466 -14.845 -2.543 282 2HE LYS 38 2HE LYS 38 -5.098 -14.393 -2.058 283 1HZ LYS 38 2HZ LYS 38 -4.446 -12.055 -2.109 284 2HZ LYS 38 3HZ LYS 38 -2.910 -12.449 -2.571 285 3HZ LYS 38 1HZ LYS 38 -4.182 -12.775 -3.573 No H/Q in entry = 285 Start of MODEL 16 Raw file had 289 H/Q atoms Start of MODEL 16 1 1H GLY 1 3H GLY 1 4.099 -4.284 4.786 2 2H GLY 1 1H GLY 1 5.741 -4.347 4.607 3 3H GLY 1 2H GLY 1 5.084 -3.625 5.939 4 1HA GLY 1 1HA GLY 1 4.114 -1.849 4.616 5 2HA GLY 1 2HA GLY 1 5.866 -1.901 4.438 6 H VAL 2 H VAL 2 6.663 -2.214 2.427 7 HA VAL 2 HA VAL 2 6.878 -2.465 0.132 8 HB VAL 2 HB VAL 2 4.550 -4.442 0.256 9 1HG1 VAL 2 1HG2 VAL 2 6.665 -4.040 -1.964 10 2HG1 VAL 2 2HG2 VAL 2 5.477 -5.366 -1.884 11 3HG1 VAL 2 3HG2 VAL 2 4.925 -3.702 -2.107 12 1HG2 VAL 2 1HG1 VAL 2 7.610 -4.899 0.407 13 2HG2 VAL 2 2HG1 VAL 2 6.425 -5.215 1.700 14 3HG2 VAL 2 3HG1 VAL 2 6.400 -6.187 0.221 15 HA PRO 3 HA PRO 3 3.668 0.807 -0.631 16 1HB PRO 3 1HB PRO 3 5.238 2.696 -1.936 17 2HB PRO 3 2HB PRO 3 5.212 2.438 -0.194 18 1HG PRO 3 2HG PRO 3 7.230 1.344 -2.204 19 2HG PRO 3 1HG PRO 3 7.558 2.130 -0.641 20 1HD PRO 3 1HD PRO 3 7.549 -0.622 -0.946 21 2HD PRO 3 2HD PRO 3 7.015 0.138 0.585 22 H ILE 4 H ILE 4 2.224 0.787 -2.169 23 HA ILE 4 HA ILE 4 2.993 0.402 -5.115 24 HB ILE 4 HB ILE 4 0.792 -0.365 -5.678 25 1HG1 ILE 4 2HG1 ILE 4 -0.012 -0.641 -2.720 26 2HG1 ILE 4 1HG1 ILE 4 -0.513 0.688 -3.748 27 1HG2 ILE 4 2HG2 ILE 4 2.588 -2.035 -5.174 28 2HG2 ILE 4 3HG2 ILE 4 1.985 -2.198 -3.507 29 3HG2 ILE 4 1HG2 ILE 4 0.972 -2.698 -4.882 30 1HD1 ILE 4 2HD1 ILE 4 -1.669 -0.861 -5.344 31 2HD1 ILE 4 3HD1 ILE 4 -1.268 -2.238 -4.285 32 3HD1 ILE 4 1HD1 ILE 4 -2.323 -0.936 -3.693 33 H ASN 5 H ASN 5 2.261 1.911 -6.532 34 HA ASN 5 HA ASN 5 1.711 4.612 -5.385 35 1HB ASN 5 1HB ASN 5 2.089 5.541 -7.561 36 2HB ASN 5 2HB ASN 5 3.371 4.460 -7.087 37 1HD2 ASN 5 1HD2 ASN 5 1.708 3.761 -10.668 38 2HD2 ASN 5 2HD2 ASN 5 1.335 5.253 -9.657 39 H VAL 6 H VAL 6 -0.276 4.498 -4.513 40 HA VAL 6 HA VAL 6 -2.670 4.785 -6.365 41 HB VAL 6 HB VAL 6 -2.624 2.790 -4.004 42 1HG1 VAL 6 3HG2 VAL 6 -4.829 3.980 -4.035 43 2HG1 VAL 6 1HG2 VAL 6 -5.037 3.595 -5.763 44 3HG1 VAL 6 2HG2 VAL 6 -5.013 2.298 -4.540 45 1HG2 VAL 6 1HG1 VAL 6 -3.085 2.271 -7.017 46 2HG2 VAL 6 2HG1 VAL 6 -1.685 1.735 -6.055 47 3HG2 VAL 6 3HG1 VAL 6 -3.283 1.062 -5.721 48 H SER 7 H SER 7 -3.509 6.654 -5.808 49 HA SER 7 HA SER 7 -2.614 8.140 -3.430 50 1HB SER 7 1HB SER 7 -3.930 10.045 -4.274 51 2HB SER 7 2HB SER 7 -2.896 9.334 -5.510 52 HG SER 7 HG SER 7 -4.982 9.777 -6.263 53 H CYS 8 H CYS 8 -3.414 7.978 -1.493 54 HA CYS 8 HA CYS 8 -6.093 6.720 -0.956 55 1HB CYS 8 1HB CYS 8 -3.926 7.652 1.047 56 2HB CYS 8 2HB CYS 8 -5.353 6.664 1.423 57 H THR 9 H THR 9 -7.620 7.423 0.370 58 HA THR 9 HA THR 9 -7.538 10.131 1.718 59 HB THR 9 HB THR 9 -8.727 10.725 -0.276 60 HG1 THR 9 HG1 THR 9 -10.588 11.451 0.738 61 1HG2 THR 9 2HG2 THR 9 -9.765 8.607 -1.098 62 2HG2 THR 9 3HG2 THR 9 -10.887 8.594 0.289 63 3HG2 THR 9 1HG2 THR 9 -10.969 9.898 -0.917 64 H GLY 10 H GLY 10 -6.793 8.432 3.172 65 1HA GLY 10 1HA GLY 10 -7.523 7.530 5.416 66 2HA GLY 10 2HA GLY 10 -9.050 7.020 4.720 67 H SER 11 H SER 11 -7.397 5.369 6.159 68 HA SER 11 HA SER 11 -5.792 3.501 4.541 69 1HB SER 11 1HB SER 11 -7.076 3.077 7.298 70 2HB SER 11 2HB SER 11 -6.002 1.926 6.498 71 HG SER 11 HG SER 11 -4.901 3.325 7.870 72 HA PRO 12 HA PRO 12 -9.843 0.614 4.162 73 1HB PRO 12 1HB PRO 12 -11.820 2.931 3.793 74 2HB PRO 12 2HB PRO 12 -12.131 1.273 4.358 75 1HG PRO 12 1HG PRO 12 -11.927 3.262 6.184 76 2HG PRO 12 2HG PRO 12 -11.095 1.721 6.512 77 1HD PRO 12 1HD PRO 12 -9.884 4.323 5.433 78 2HD PRO 12 2HD PRO 12 -9.250 3.226 6.697 79 H GLN 13 H GLN 13 -9.146 3.545 2.350 80 HA GLN 13 HA GLN 13 -10.218 2.787 -0.269 81 1HB GLN 13 1HB GLN 13 -7.836 4.613 0.484 82 2HB GLN 13 2HB GLN 13 -8.440 4.453 -1.148 83 1HG GLN 13 1HG GLN 13 -10.054 5.551 1.226 84 2HG GLN 13 2HG GLN 13 -9.274 6.490 -0.018 85 1HE2 GLN 13 1HE2 GLN 13 -11.921 5.868 -2.432 86 2HE2 GLN 13 2HE2 GLN 13 -10.150 6.337 -2.253 87 H CYS 14 H CYS 14 -7.043 2.000 1.194 88 HA CYS 14 HA CYS 14 -5.944 0.742 -1.264 89 1HB CYS 14 1HB CYS 14 -5.046 0.525 1.679 90 2HB CYS 14 2HB CYS 14 -4.091 0.035 0.267 91 H ILE 15 H ILE 15 -8.236 -0.597 0.997 92 HA ILE 15 HA ILE 15 -7.355 -3.326 1.168 93 HB ILE 15 HB ILE 15 -10.225 -2.244 1.193 94 1HG1 ILE 15 2HG1 ILE 15 -8.865 -1.103 2.909 95 2HG1 ILE 15 1HG1 ILE 15 -10.153 -2.052 3.578 96 1HG2 ILE 15 3HG2 ILE 15 -9.248 -4.954 2.279 97 2HG2 ILE 15 1HG2 ILE 15 -10.857 -4.248 2.573 98 3HG2 ILE 15 2HG2 ILE 15 -10.372 -4.683 0.929 99 1HD1 ILE 15 3HD1 ILE 15 -7.172 -2.877 3.555 100 2HD1 ILE 15 1HD1 ILE 15 -8.062 -2.215 4.942 101 3HD1 ILE 15 2HD1 ILE 15 -8.480 -3.825 4.310 102 H LYS 16 H LYS 16 -9.759 -2.063 -1.288 103 HA LYS 16 HA LYS 16 -9.784 -4.566 -2.804 104 1HB LYS 16 1HB LYS 16 -10.760 -1.726 -3.434 105 2HB LYS 16 2HB LYS 16 -10.799 -2.972 -4.640 106 1HG LYS 16 1HG LYS 16 -12.252 -3.023 -1.941 107 2HG LYS 16 2HG LYS 16 -12.971 -2.678 -3.497 108 1HD LYS 16 1HD LYS 16 -11.879 -5.415 -2.567 109 2HD LYS 16 2HD LYS 16 -13.545 -4.915 -2.673 110 1HE LYS 16 1HE LYS 16 -13.310 -6.255 -4.576 111 2HE LYS 16 2HE LYS 16 -13.248 -4.627 -5.243 112 1HZ LYS 16 1HZ LYS 16 -10.888 -6.371 -4.685 113 2HZ LYS 16 2HZ LYS 16 -11.530 -6.055 -6.174 114 3HZ LYS 16 3HZ LYS 16 -10.799 -4.847 -5.315 115 HA PRO 17 HA PRO 17 -6.411 -2.542 -5.878 116 1HB PRO 17 1HB PRO 17 -5.038 -0.854 -3.706 117 2HB PRO 17 2HB PRO 17 -5.025 -0.628 -5.469 118 1HG PRO 17 1HG PRO 17 -6.704 0.866 -3.934 119 2HG PRO 17 2HG PRO 17 -7.301 0.191 -5.470 120 1HD PRO 17 2HD PRO 17 -7.817 -0.813 -2.636 121 2HD PRO 17 1HD PRO 17 -8.928 -0.716 -4.031 122 H CYS 18 H CYS 18 -5.578 -3.129 -2.432 123 HA CYS 18 HA CYS 18 -3.117 -4.669 -2.904 124 1HB CYS 18 1HB CYS 18 -5.045 -4.697 -0.491 125 2HB CYS 18 2HB CYS 18 -3.459 -5.481 -0.536 126 H LYS 19 H LYS 19 -6.463 -5.851 -2.193 127 HA LYS 19 HA LYS 19 -5.889 -8.680 -2.609 128 1HB LYS 19 2HB LYS 19 -7.869 -7.656 -1.370 129 2HB LYS 19 1HB LYS 19 -8.576 -7.195 -2.910 130 1HG LYS 19 1HG LYS 19 -8.719 -9.652 -3.559 131 2HG LYS 19 2HG LYS 19 -7.912 -10.088 -2.061 132 1HD LYS 19 1HD LYS 19 -10.259 -10.497 -1.724 133 2HD LYS 19 2HD LYS 19 -9.812 -9.138 -0.720 134 1HE LYS 19 1HE LYS 19 -11.979 -8.645 -1.673 135 2HE LYS 19 2HE LYS 19 -10.840 -7.540 -2.433 136 1HZ LYS 19 1HZ LYS 19 -11.878 -10.059 -3.655 137 2HZ LYS 19 2HZ LYS 19 -12.344 -8.524 -4.050 138 3HZ LYS 19 3HZ LYS 19 -10.808 -9.032 -4.383 139 H ASP 20 H ASP 20 -7.259 -6.311 -4.918 140 HA ASP 20 HA ASP 20 -7.498 -8.055 -7.222 141 1HB ASP 20 1HB ASP 20 -8.514 -5.727 -6.914 142 2HB ASP 20 2HB ASP 20 -6.935 -5.014 -7.187 143 H ALA 21 H ALA 21 -4.616 -6.167 -6.179 144 HA ALA 21 HA ALA 21 -2.897 -6.950 -8.470 145 1HB ALA 21 2HB ALA 21 -2.369 -4.949 -7.072 146 2HB ALA 21 3HB ALA 21 -2.111 -5.973 -5.639 147 3HB ALA 21 1HB ALA 21 -1.019 -6.099 -7.036 148 H GLY 22 H GLY 22 -3.192 -8.235 -5.138 149 1HA GLY 22 1HA GLY 22 -3.155 -10.871 -5.121 150 2HA GLY 22 2HA GLY 22 -1.590 -10.752 -5.913 151 H MET 23 H MET 23 -3.154 -9.136 -3.134 152 HA MET 23 HA MET 23 -1.012 -10.076 -1.200 153 1HB MET 23 1HB MET 23 -1.561 -7.063 -1.701 154 2HB MET 23 2HB MET 23 -0.577 -7.719 -0.406 155 1HG MET 23 1HG MET 23 0.945 -8.797 -2.245 156 2HG MET 23 2HG MET 23 0.089 -7.741 -3.384 157 1HE MET 23 3HE MET 23 1.818 -6.043 -4.163 158 2HE MET 23 2HE MET 23 3.160 -5.450 -3.142 159 3HE MET 23 1HE MET 23 3.021 -7.198 -3.504 160 H ARG 24 H ARG 24 -1.549 -9.074 1.045 161 HA ARG 24 HA ARG 24 -4.341 -10.153 1.587 162 1HB ARG 24 1HB ARG 24 -2.006 -9.676 3.522 163 2HB ARG 24 2HB ARG 24 -3.599 -10.232 4.008 164 1HG ARG 24 1HG ARG 24 -3.369 -12.287 2.603 165 2HG ARG 24 2HG ARG 24 -1.776 -11.771 2.075 166 1HD ARG 24 2HD ARG 24 -2.570 -12.330 5.011 167 2HD ARG 24 1HD ARG 24 -1.757 -13.487 3.951 168 HE ARG 24 HE ARG 24 -0.011 -11.263 3.856 169 1HH1 ARG 24 2HH2 ARG 24 -1.336 -13.199 6.528 170 2HH1 ARG 24 1HH2 ARG 24 0.153 -12.842 7.540 171 1HH2 ARG 24 1HH1 ARG 24 1.630 -10.923 5.092 172 2HH2 ARG 24 2HH1 ARG 24 1.718 -11.639 6.780 173 H PHE 25 H PHE 25 -2.500 -7.593 3.310 174 HA PHE 25 HA PHE 25 -5.143 -6.215 3.874 175 1HB PHE 25 1HB PHE 25 -2.414 -5.766 5.241 176 2HB PHE 25 2HB PHE 25 -3.947 -5.114 5.743 177 HD1 PHE 25 HD2 PHE 25 -5.807 -6.676 6.607 178 HD2 PHE 25 HD1 PHE 25 -1.790 -8.067 5.934 179 HE1 PHE 25 HE2 PHE 25 -6.247 -8.663 7.991 180 HE2 PHE 25 HE1 PHE 25 -2.249 -10.044 7.311 181 HZ PHE 25 HZ PHE 25 -4.475 -10.351 8.343 182 H GLY 26 H GLY 26 -5.172 -3.956 4.050 183 1HA GLY 26 1HA GLY 26 -3.457 -2.369 2.020 184 2HA GLY 26 2HA GLY 26 -5.202 -2.213 2.035 185 H LYS 27 H LYS 27 -2.267 -1.621 3.775 186 HA LYS 27 HA LYS 27 -3.666 0.238 5.784 187 1HB LYS 27 1HB LYS 27 -1.717 0.035 7.229 188 2HB LYS 27 2HB LYS 27 -2.449 -1.524 6.925 189 1HG LYS 27 2HG LYS 27 -0.573 -2.017 5.224 190 2HG LYS 27 1HG LYS 27 0.181 -0.491 5.682 191 1HD LYS 27 1HD LYS 27 0.335 -1.322 8.086 192 2HD LYS 27 2HD LYS 27 -0.360 -2.864 7.568 193 1HE LYS 27 1HE LYS 27 1.601 -3.166 5.936 194 2HE LYS 27 2HE LYS 27 2.294 -1.649 6.520 195 1HZ LYS 27 1HZ LYS 27 2.430 -2.636 8.748 196 2HZ LYS 27 2HZ LYS 27 1.778 -4.053 8.204 197 3HZ LYS 27 3HZ LYS 27 3.252 -3.556 7.649 198 H CYS 28 H CYS 28 -3.570 2.305 5.174 199 HA CYS 28 HA CYS 28 -1.534 3.104 3.066 200 1HB CYS 28 1HB CYS 28 -4.040 3.436 2.661 201 2HB CYS 28 2HB CYS 28 -3.967 4.802 3.788 202 H MET 29 H MET 29 0.027 4.415 3.403 203 HA MET 29 HA MET 29 0.320 6.128 5.914 204 1HB MET 29 1HB MET 29 2.263 5.518 3.584 205 2HB MET 29 2HB MET 29 2.623 6.634 4.885 206 1HG MET 29 1HG MET 29 2.113 3.634 5.288 207 2HG MET 29 2HG MET 29 3.677 4.448 5.339 208 1HE MET 29 2HE MET 29 4.646 5.718 7.376 209 2HE MET 29 1HE MET 29 3.503 7.067 7.082 210 3HE MET 29 3HE MET 29 3.671 6.378 8.723 211 H ASN 30 H ASN 30 1.637 8.344 4.831 212 HA ASN 30 HA ASN 30 -0.710 10.029 4.387 213 1HB ASN 30 1HB ASN 30 2.283 10.735 4.164 214 2HB ASN 30 2HB ASN 30 0.991 11.913 4.029 215 1HD2 ASN 30 1HD2 ASN 30 0.397 12.018 7.584 216 2HD2 ASN 30 2HD2 ASN 30 -0.274 12.444 5.924 217 H ARG 31 H ARG 31 -1.796 9.773 2.653 218 HA ARG 31 HA ARG 31 -2.572 9.737 0.456 219 1HB ARG 31 1HB ARG 31 -0.043 11.363 -0.246 220 2HB ARG 31 2HB ARG 31 -1.377 11.086 -1.341 221 1HG ARG 31 1HG ARG 31 -1.553 12.663 1.278 222 2HG ARG 31 2HG ARG 31 -1.467 13.325 -0.338 223 1HD ARG 31 1HD ARG 31 -3.804 11.695 0.828 224 2HD ARG 31 2HD ARG 31 -3.785 13.422 0.581 225 HE ARG 31 HE ARG 31 -4.209 11.302 -1.518 226 1HH1 ARG 31 2HH2 ARG 31 -3.532 14.757 -1.016 227 2HH1 ARG 31 1HH2 ARG 31 -4.152 15.132 -2.703 228 1HH2 ARG 31 1HH1 ARG 31 -4.888 11.843 -3.408 229 2HH2 ARG 31 2HH1 ARG 31 -4.866 13.591 -3.964 230 H LYS 32 H LYS 32 -0.340 7.558 1.242 231 HA LYS 32 HA LYS 32 -0.187 6.416 -1.607 232 1HB LYS 32 1HB LYS 32 2.260 6.777 0.253 233 2HB LYS 32 2HB LYS 32 2.235 5.756 -1.185 234 1HG LYS 32 1HG LYS 32 1.698 7.753 -2.628 235 2HG LYS 32 2HG LYS 32 1.773 8.795 -1.207 236 1HD LYS 32 1HD LYS 32 4.197 8.089 -0.830 237 2HD LYS 32 2HD LYS 32 4.099 7.072 -2.260 238 1HE LYS 32 1HE LYS 32 5.209 9.084 -2.951 239 2HE LYS 32 2HE LYS 32 3.610 9.136 -3.689 240 1HZ LYS 32 3HZ LYS 32 4.423 10.599 -1.215 241 2HZ LYS 32 1HZ LYS 32 4.218 11.264 -2.713 242 3HZ LYS 32 2HZ LYS 32 2.918 10.661 -1.892 243 H CYS 33 H CYS 33 -0.905 4.457 -1.588 244 HA CYS 33 HA CYS 33 -1.528 2.827 0.717 245 1HB CYS 33 1HB CYS 33 -1.248 2.122 -2.271 246 2HB CYS 33 2HB CYS 33 -1.806 0.945 -1.074 247 H HIS 34 H HIS 34 -0.619 1.118 1.708 248 HA HIS 34 HA HIS 34 1.979 -0.122 0.647 249 1HB HIS 34 1HB HIS 34 1.400 0.593 3.591 250 2HB HIS 34 2HB HIS 34 2.520 -0.659 3.128 251 HD1 HIS 34 HD1 HIS 34 5.003 0.093 2.824 252 HD2 HIS 34 HD2 HIS 34 2.074 3.210 2.447 253 HE1 HIS 34 HE1 HIS 34 6.153 2.389 2.643 254 HE2 HIS 34 HE2 HIS 34 4.479 4.334 2.412 255 H CYS 35 H CYS 35 1.309 -1.956 -0.108 256 HA CYS 35 HA CYS 35 -0.971 -3.523 1.120 257 1HB CYS 35 1HB CYS 35 0.606 -3.933 -1.496 258 2HB CYS 35 2HB CYS 35 -0.687 -5.004 -0.908 259 H THR 36 H THR 36 -0.650 -5.282 2.358 260 HA THR 36 HA THR 36 2.138 -6.046 3.193 261 HB THR 36 HB THR 36 -0.570 -7.014 4.255 262 HG1 THR 36 HG1 THR 36 1.265 -5.073 5.198 263 1HG2 THR 36 3HG2 THR 36 2.246 -7.255 5.513 264 2HG2 THR 36 1HG2 THR 36 0.709 -7.677 6.308 265 3HG2 THR 36 2HG2 THR 36 1.263 -8.611 4.904 266 HA PRO 37 HA PRO 37 1.827 -9.205 -0.159 267 1HB PRO 37 1HB PRO 37 4.366 -10.349 1.133 268 2HB PRO 37 2HB PRO 37 4.035 -10.018 -0.581 269 1HG PRO 37 1HG PRO 37 5.543 -8.287 0.849 270 2HG PRO 37 2HG PRO 37 4.319 -7.642 -0.275 271 1HD PRO 37 1HD PRO 37 4.111 -7.922 2.774 272 2HD PRO 37 2HD PRO 37 3.641 -6.562 1.719 273 H LYS 38 H LYS 38 1.175 -11.266 -0.531 274 HA LYS 38 HA LYS 38 0.210 -12.894 1.812 275 1HB LYS 38 1HB LYS 38 -1.112 -14.173 0.283 276 2HB LYS 38 2HB LYS 38 -1.352 -12.467 -0.015 277 1HG LYS 38 1HG LYS 38 0.194 -12.642 -2.058 278 2HG LYS 38 2HG LYS 38 0.302 -14.381 -1.774 279 1HD LYS 38 1HD LYS 38 -2.254 -14.540 -1.987 280 2HD LYS 38 2HD LYS 38 -2.298 -12.813 -2.307 281 1HE LYS 38 1HE LYS 38 -2.453 -13.872 -4.448 282 2HE LYS 38 2HE LYS 38 -0.837 -13.176 -4.386 283 1HZ LYS 38 1HZ LYS 38 -1.501 -16.044 -3.892 284 2HZ LYS 38 2HZ LYS 38 -0.805 -15.429 -5.258 285 3HZ LYS 38 3HZ LYS 38 0.022 -15.407 -3.828 No H/Q in entry = 285 Start of MODEL 17 Raw file had 289 H/Q atoms Start of MODEL 17 1 1H GLY 1 1H GLY 1 4.242 -3.831 3.906 2 2H GLY 1 2H GLY 1 5.621 -4.606 3.433 3 3H GLY 1 3H GLY 1 5.602 -3.737 4.837 4 1HA GLY 1 1HA GLY 1 5.306 -1.647 3.652 5 2HA GLY 1 2HA GLY 1 6.791 -2.464 3.160 6 H VAL 2 H VAL 2 6.966 -3.092 1.064 7 HA VAL 2 HA VAL 2 6.660 -2.790 -1.258 8 HB VAL 2 HB VAL 2 5.056 -4.440 -2.238 9 1HG1 VAL 2 3HG2 VAL 2 7.427 -5.005 -1.737 10 2HG1 VAL 2 1HG2 VAL 2 6.980 -5.534 -0.097 11 3HG1 VAL 2 2HG2 VAL 2 6.370 -6.411 -1.521 12 1HG2 VAL 2 2HG1 VAL 2 3.284 -4.555 -0.409 13 2HG2 VAL 2 3HG1 VAL 2 3.943 -6.135 -0.849 14 3HG2 VAL 2 1HG1 VAL 2 4.465 -5.345 0.655 15 HA PRO 3 HA PRO 3 3.347 0.452 -1.295 16 1HB PRO 3 1HB PRO 3 4.737 2.517 -2.566 17 2HB PRO 3 2HB PRO 3 4.821 2.130 -0.849 18 1HG PRO 3 2HG PRO 3 6.765 1.286 -3.047 19 2HG PRO 3 1HG PRO 3 7.150 1.957 -1.444 20 1HD PRO 3 2HD PRO 3 7.253 -0.752 -1.957 21 2HD PRO 3 1HD PRO 3 6.736 -0.146 -0.355 22 H ILE 4 H ILE 4 1.765 0.413 -2.689 23 HA ILE 4 HA ILE 4 2.228 0.118 -5.701 24 HB ILE 4 HB ILE 4 -0.139 -0.400 -5.969 25 1HG1 ILE 4 2HG1 ILE 4 -0.452 -0.584 -2.911 26 2HG1 ILE 4 1HG1 ILE 4 -1.050 0.740 -3.898 27 1HG2 ILE 4 2HG2 ILE 4 1.560 -2.230 -5.760 28 2HG2 ILE 4 3HG2 ILE 4 1.207 -2.372 -4.021 29 3HG2 ILE 4 1HG2 ILE 4 -0.046 -2.753 -5.228 30 1HD1 ILE 4 2HD1 ILE 4 -2.568 -0.798 -5.172 31 2HD1 ILE 4 3HD1 ILE 4 -2.038 -2.161 -4.148 32 3HD1 ILE 4 1HD1 ILE 4 -2.894 -0.785 -3.422 33 H ASN 5 H ASN 5 1.296 1.582 -7.083 34 HA ASN 5 HA ASN 5 1.212 4.399 -6.046 35 1HB ASN 5 1HB ASN 5 1.270 5.155 -8.337 36 2HB ASN 5 2HB ASN 5 2.560 4.040 -7.959 37 1HD2 ASN 5 1HD2 ASN 5 1.592 1.725 -10.555 38 2HD2 ASN 5 2HD2 ASN 5 2.617 1.971 -9.048 39 H VAL 6 H VAL 6 -0.625 4.353 -4.817 40 HA VAL 6 HA VAL 6 -3.236 4.916 -6.269 41 HB VAL 6 HB VAL 6 -2.984 2.818 -4.018 42 1HG1 VAL 6 3HG2 VAL 6 -5.029 4.217 -3.577 43 2HG1 VAL 6 1HG2 VAL 6 -5.596 3.944 -5.242 44 3HG1 VAL 6 2HG2 VAL 6 -5.478 2.588 -4.089 45 1HG2 VAL 6 1HG1 VAL 6 -4.054 2.525 -6.902 46 2HG2 VAL 6 2HG1 VAL 6 -2.560 1.807 -6.246 47 3HG2 VAL 6 3HG1 VAL 6 -4.127 1.268 -5.638 48 H SER 7 H SER 7 -3.659 6.883 -5.613 49 HA SER 7 HA SER 7 -2.400 8.087 -3.198 50 1HB SER 7 1HB SER 7 -3.336 10.239 -3.946 51 2HB SER 7 2HB SER 7 -2.461 9.409 -5.230 52 HG SER 7 HG SER 7 -5.278 9.426 -4.866 53 H CYS 8 H CYS 8 -3.241 8.101 -1.265 54 HA CYS 8 HA CYS 8 -6.108 7.251 -0.805 55 1HB CYS 8 1HB CYS 8 -3.801 7.576 1.236 56 2HB CYS 8 2HB CYS 8 -5.362 6.821 1.544 57 H THR 9 H THR 9 -7.418 8.030 0.684 58 HA THR 9 HA THR 9 -7.067 10.845 1.831 59 HB THR 9 HB THR 9 -9.024 10.760 0.367 60 HG1 THR 9 HG1 THR 9 -9.612 10.947 3.123 61 1HG2 THR 9 2HG2 THR 9 -9.899 8.425 0.617 62 2HG2 THR 9 3HG2 THR 9 -10.334 8.751 2.315 63 3HG2 THR 9 1HG2 THR 9 -11.142 9.632 0.998 64 H GLY 10 H GLY 10 -7.934 7.457 2.546 65 1HA GLY 10 2HA GLY 10 -6.663 7.684 5.246 66 2HA GLY 10 1HA GLY 10 -8.371 7.219 5.314 67 H SER 11 H SER 11 -7.443 5.269 6.262 68 HA SER 11 HA SER 11 -5.820 3.327 4.747 69 1HB SER 11 1HB SER 11 -7.558 2.877 7.242 70 2HB SER 11 2HB SER 11 -6.495 1.668 6.521 71 HG SER 11 HG SER 11 -5.712 4.241 7.412 72 HA PRO 12 HA PRO 12 -10.045 0.903 3.701 73 1HB PRO 12 1HB PRO 12 -11.731 3.398 3.115 74 2HB PRO 12 2HB PRO 12 -12.269 1.775 3.601 75 1HG PRO 12 2HG PRO 12 -12.120 3.721 5.477 76 2HG PRO 12 1HG PRO 12 -11.491 2.103 5.878 77 1HD PRO 12 2HD PRO 12 -9.902 4.585 5.034 78 2HD PRO 12 1HD PRO 12 -9.551 3.411 6.335 79 H GLN 13 H GLN 13 -8.910 3.782 1.985 80 HA GLN 13 HA GLN 13 -9.828 3.167 -0.705 81 1HB GLN 13 1HB GLN 13 -7.262 4.653 0.176 82 2HB GLN 13 2HB GLN 13 -7.865 4.614 -1.472 83 1HG GLN 13 1HG GLN 13 -9.367 5.854 0.907 84 2HG GLN 13 2HG GLN 13 -8.395 6.722 -0.255 85 1HE2 GLN 13 1HE2 GLN 13 -11.010 6.715 -2.752 86 2HE2 GLN 13 2HE2 GLN 13 -9.221 7.002 -2.430 87 H CYS 14 H CYS 14 -6.780 2.121 0.868 88 HA CYS 14 HA CYS 14 -5.724 0.766 -1.549 89 1HB CYS 14 1HB CYS 14 -4.864 0.475 1.398 90 2HB CYS 14 2HB CYS 14 -3.897 0.052 -0.032 91 H ILE 15 H ILE 15 -8.007 -0.427 0.833 92 HA ILE 15 HA ILE 15 -7.200 -3.129 1.173 93 HB ILE 15 HB ILE 15 -10.053 -2.000 1.103 94 1HG1 ILE 15 2HG1 ILE 15 -8.631 -0.803 2.755 95 2HG1 ILE 15 1HG1 ILE 15 -9.989 -1.627 3.452 96 1HG2 ILE 15 3HG2 ILE 15 -9.168 -4.664 2.363 97 2HG2 ILE 15 1HG2 ILE 15 -10.753 -3.887 2.610 98 3HG2 ILE 15 2HG2 ILE 15 -10.284 -4.441 0.998 99 1HD1 ILE 15 3HD1 ILE 15 -7.090 -2.698 3.553 100 2HD1 ILE 15 1HD1 ILE 15 -7.907 -1.809 4.858 101 3HD1 ILE 15 2HD1 ILE 15 -8.488 -3.422 4.382 102 H LYS 16 H LYS 16 -9.653 -2.147 -1.328 103 HA LYS 16 HA LYS 16 -9.571 -4.802 -2.598 104 1HB LYS 16 1HB LYS 16 -11.588 -3.453 -2.702 105 2HB LYS 16 2HB LYS 16 -10.807 -2.188 -3.607 106 1HG LYS 16 1HG LYS 16 -12.234 -3.552 -5.060 107 2HG LYS 16 2HG LYS 16 -10.567 -3.622 -5.586 108 1HD LYS 16 1HD LYS 16 -11.557 -5.812 -5.839 109 2HD LYS 16 2HD LYS 16 -10.292 -5.912 -4.627 110 1HE LYS 16 1HE LYS 16 -12.068 -5.848 -2.785 111 2HE LYS 16 2HE LYS 16 -13.331 -5.747 -4.020 112 1HZ LYS 16 1HZ LYS 16 -11.397 -7.997 -3.721 113 2HZ LYS 16 2HZ LYS 16 -12.988 -8.022 -3.277 114 3HZ LYS 16 3HZ LYS 16 -12.577 -7.909 -4.873 115 HA PRO 17 HA PRO 17 -6.539 -2.810 -6.055 116 1HB PRO 17 1HB PRO 17 -5.191 -0.851 -4.114 117 2HB PRO 17 2HB PRO 17 -5.276 -0.785 -5.890 118 1HG PRO 17 2HG PRO 17 -6.987 0.721 -4.417 119 2HG PRO 17 1HG PRO 17 -7.616 -0.153 -5.834 120 1HD PRO 17 1HD PRO 17 -7.876 -0.911 -2.885 121 2HD PRO 17 2HD PRO 17 -9.081 -1.024 -4.199 122 H CYS 18 H CYS 18 -5.364 -2.949 -2.657 123 HA CYS 18 HA CYS 18 -2.928 -4.517 -3.148 124 1HB CYS 18 1HB CYS 18 -4.701 -4.193 -0.639 125 2HB CYS 18 2HB CYS 18 -3.209 -5.130 -0.649 126 H LYS 19 H LYS 19 -6.244 -5.612 -2.217 127 HA LYS 19 HA LYS 19 -5.618 -8.441 -2.139 128 1HB LYS 19 2HB LYS 19 -7.683 -7.174 -1.142 129 2HB LYS 19 1HB LYS 19 -8.386 -7.234 -2.739 130 1HG LYS 19 1HG LYS 19 -9.344 -9.040 -1.539 131 2HG LYS 19 2HG LYS 19 -8.202 -9.819 -2.625 132 1HD LYS 19 1HD LYS 19 -6.520 -9.953 -0.702 133 2HD LYS 19 2HD LYS 19 -7.690 -9.166 0.359 134 1HE LYS 19 1HE LYS 19 -9.292 -11.109 0.029 135 2HE LYS 19 2HE LYS 19 -8.123 -11.889 -1.050 136 1HZ LYS 19 2HZ LYS 19 -6.540 -11.956 0.811 137 2HZ LYS 19 3HZ LYS 19 -7.631 -11.230 1.817 138 3HZ LYS 19 1HZ LYS 19 -7.943 -12.733 1.208 139 H ASP 20 H ASP 20 -7.110 -6.592 -4.855 140 HA ASP 20 HA ASP 20 -7.068 -8.891 -6.707 141 1HB ASP 20 1HB ASP 20 -7.700 -7.342 -8.486 142 2HB ASP 20 2HB ASP 20 -8.706 -7.178 -7.076 143 H ALA 21 H ALA 21 -4.557 -6.447 -6.060 144 HA ALA 21 HA ALA 21 -2.872 -7.133 -8.390 145 1HB ALA 21 2HB ALA 21 -2.559 -4.996 -7.165 146 2HB ALA 21 3HB ALA 21 -2.077 -5.864 -5.686 147 3HB ALA 21 1HB ALA 21 -1.055 -5.936 -7.142 148 H GLY 22 H GLY 22 -2.631 -8.181 -4.961 149 1HA GLY 22 1HA GLY 22 -2.306 -10.889 -5.153 150 2HA GLY 22 2HA GLY 22 -0.691 -10.422 -5.681 151 H MET 23 H MET 23 -2.752 -9.063 -3.092 152 HA MET 23 HA MET 23 -0.849 -10.061 -0.924 153 1HB MET 23 1HB MET 23 -1.656 -7.088 -1.344 154 2HB MET 23 2HB MET 23 -0.875 -7.716 0.090 155 1HG MET 23 1HG MET 23 0.972 -6.885 -0.979 156 2HG MET 23 2HG MET 23 1.061 -8.561 -1.520 157 1HE MET 23 3HE MET 23 2.645 -7.786 -3.482 158 2HE MET 23 2HE MET 23 2.234 -6.519 -4.678 159 3HE MET 23 1HE MET 23 2.524 -6.074 -2.968 160 H ARG 24 H ARG 24 -1.791 -9.153 1.267 161 HA ARG 24 HA ARG 24 -4.593 -10.319 1.486 162 1HB ARG 24 1HB ARG 24 -2.733 -11.394 2.690 163 2HB ARG 24 2HB ARG 24 -2.344 -9.913 3.548 164 1HG ARG 24 2HG ARG 24 -4.512 -9.997 4.766 165 2HG ARG 24 1HG ARG 24 -5.051 -11.333 3.761 166 1HD ARG 24 1HD ARG 24 -4.329 -12.166 5.981 167 2HD ARG 24 2HD ARG 24 -3.351 -12.854 4.690 168 HE ARG 24 HE ARG 24 -2.234 -10.390 6.097 169 1HH1 ARG 24 2HH2 ARG 24 -2.059 -13.926 5.759 170 2HH1 ARG 24 1HH2 ARG 24 -0.388 -13.923 6.518 171 1HH2 ARG 24 1HH1 ARG 24 -0.346 -10.506 6.948 172 2HH2 ARG 24 2HH1 ARG 24 0.514 -12.115 7.146 173 H PHE 25 H PHE 25 -2.915 -7.766 3.424 174 HA PHE 25 HA PHE 25 -5.535 -6.209 3.479 175 1HB PHE 25 1HB PHE 25 -3.059 -5.687 5.232 176 2HB PHE 25 2HB PHE 25 -4.646 -5.011 5.415 177 HD1 PHE 25 HD2 PHE 25 -6.666 -6.784 5.779 178 HD2 PHE 25 HD1 PHE 25 -2.517 -7.566 6.627 179 HE1 PHE 25 HE2 PHE 25 -7.309 -8.566 7.349 180 HE2 PHE 25 HE1 PHE 25 -3.182 -9.329 8.201 181 HZ PHE 25 HZ PHE 25 -5.572 -9.841 8.562 182 H GLY 26 H GLY 26 -5.422 -3.930 3.459 183 1HA GLY 26 2HA GLY 26 -3.227 -2.631 1.708 184 2HA GLY 26 1HA GLY 26 -4.925 -2.265 1.474 185 H LYS 27 H LYS 27 -2.155 -1.734 3.439 186 HA LYS 27 HA LYS 27 -3.708 -0.079 5.516 187 1HB LYS 27 1HB LYS 27 -0.867 -1.274 5.683 188 2HB LYS 27 2HB LYS 27 -1.635 -0.281 6.914 189 1HG LYS 27 1HG LYS 27 -3.432 -2.023 7.247 190 2HG LYS 27 2HG LYS 27 -2.708 -3.018 5.982 191 1HD LYS 27 1HD LYS 27 -0.541 -3.116 7.347 192 2HD LYS 27 2HD LYS 27 -1.365 -2.246 8.648 193 1HE LYS 27 1HE LYS 27 -3.083 -4.123 8.806 194 2HE LYS 27 2HE LYS 27 -2.270 -4.978 7.487 195 1HZ LYS 27 2HZ LYS 27 -0.269 -5.108 8.874 196 2HZ LYS 27 3HZ LYS 27 -1.023 -4.311 10.109 197 3HZ LYS 27 1HZ LYS 27 -1.560 -5.801 9.639 198 H CYS 28 H CYS 28 -3.769 1.976 4.870 199 HA CYS 28 HA CYS 28 -1.658 3.002 2.986 200 1HB CYS 28 1HB CYS 28 -4.233 3.259 2.585 201 2HB CYS 28 2HB CYS 28 -4.119 4.661 3.653 202 H MET 29 H MET 29 -0.138 4.302 3.498 203 HA MET 29 HA MET 29 0.007 5.893 6.085 204 1HB MET 29 1HB MET 29 1.988 5.639 3.716 205 2HB MET 29 2HB MET 29 2.273 6.613 5.150 206 1HG MET 29 1HG MET 29 1.941 3.556 5.206 207 2HG MET 29 2HG MET 29 3.464 4.454 5.310 208 1HE MET 29 2HE MET 29 3.959 3.083 7.600 209 2HE MET 29 1HE MET 29 2.856 3.100 9.007 210 3HE MET 29 3HE MET 29 2.359 2.284 7.495 211 H ASN 30 H ASN 30 1.040 8.286 5.393 212 HA ASN 30 HA ASN 30 -1.393 9.771 4.717 213 1HB ASN 30 1HB ASN 30 1.501 10.798 5.026 214 2HB ASN 30 2HB ASN 30 0.109 11.835 4.795 215 1HD2 ASN 30 1HD2 ASN 30 0.759 10.571 8.559 216 2HD2 ASN 30 2HD2 ASN 30 1.916 10.187 7.180 217 H ARG 31 H ARG 31 -2.159 9.546 2.806 218 HA ARG 31 HA ARG 31 -2.596 9.741 0.534 219 1HB ARG 31 1HB ARG 31 -0.050 11.451 0.282 220 2HB ARG 31 2HB ARG 31 -1.240 11.214 -0.984 221 1HG ARG 31 1HG ARG 31 -3.036 12.237 0.405 222 2HG ARG 31 2HG ARG 31 -1.910 12.524 1.720 223 1HD ARG 31 1HD ARG 31 -1.637 13.723 -1.119 224 2HD ARG 31 2HD ARG 31 -2.387 14.542 0.255 225 HE ARG 31 HE ARG 31 0.274 13.787 1.122 226 1HH1 ARG 31 2HH2 ARG 31 -1.189 15.990 -1.256 227 2HH1 ARG 31 1HH2 ARG 31 0.271 17.098 -1.146 228 1HH2 ARG 31 1HH1 ARG 31 1.880 15.118 1.167 229 2HH2 ARG 31 2HH1 ARG 31 1.890 16.636 0.135 230 H LYS 32 H LYS 32 -0.286 7.628 1.511 231 HA LYS 32 HA LYS 32 0.134 6.602 -1.361 232 1HB LYS 32 1HB LYS 32 2.385 6.763 0.764 233 2HB LYS 32 2HB LYS 32 2.444 5.801 -0.691 234 1HG LYS 32 2HG LYS 32 3.632 7.576 -1.428 235 2HG LYS 32 1HG LYS 32 2.056 7.973 -2.065 236 1HD LYS 32 1HD LYS 32 3.081 9.995 -1.212 237 2HD LYS 32 2HD LYS 32 1.711 9.637 -0.201 238 1HE LYS 32 1HE LYS 32 3.500 10.408 1.227 239 2HE LYS 32 2HE LYS 32 3.259 8.708 1.597 240 1HZ LYS 32 1HZ LYS 32 5.414 9.809 -0.152 241 2HZ LYS 32 2HZ LYS 32 5.604 9.254 1.392 242 3HZ LYS 32 3HZ LYS 32 5.204 8.204 0.181 243 H CYS 33 H CYS 33 -0.620 4.645 -1.517 244 HA CYS 33 HA CYS 33 -1.413 2.878 0.662 245 1HB CYS 33 1HB CYS 33 -0.996 2.387 -2.354 246 2HB CYS 33 2HB CYS 33 -1.560 1.111 -1.264 247 H HIS 34 H HIS 34 -0.448 1.241 1.748 248 HA HIS 34 HA HIS 34 2.108 -0.045 0.632 249 1HB HIS 34 1HB HIS 34 1.626 0.842 3.548 250 2HB HIS 34 2HB HIS 34 2.786 -0.394 3.114 251 HD1 HIS 34 HD1 HIS 34 5.117 0.331 1.960 252 HD2 HIS 34 HD2 HIS 34 2.227 3.443 2.590 253 HE1 HIS 34 HE1 HIS 34 6.167 2.634 1.515 254 HE2 HIS 34 HE2 HIS 34 4.521 4.584 1.888 255 H CYS 35 H CYS 35 1.310 -1.898 -0.041 256 HA CYS 35 HA CYS 35 -0.923 -3.362 1.252 257 1HB CYS 35 1HB CYS 35 1.045 -4.326 -0.925 258 2HB CYS 35 2HB CYS 35 -0.460 -5.124 -0.428 259 H THR 36 H THR 36 -0.860 -5.346 2.295 260 HA THR 36 HA THR 36 1.762 -6.111 3.719 261 HB THR 36 HB THR 36 -1.112 -6.560 4.689 262 HG1 THR 36 HG1 THR 36 -0.422 -4.399 4.717 263 1HG2 THR 36 3HG2 THR 36 1.577 -7.002 6.147 264 2HG2 THR 36 1HG2 THR 36 -0.041 -7.127 6.880 265 3HG2 THR 36 2HG2 THR 36 0.450 -8.285 5.626 266 HA PRO 37 HA PRO 37 1.014 -9.529 0.619 267 1HB PRO 37 1HB PRO 37 3.580 -10.527 1.989 268 2HB PRO 37 2HB PRO 37 3.145 -10.589 0.266 269 1HG PRO 37 2HG PRO 37 4.788 -8.627 1.131 270 2HG PRO 37 1HG PRO 37 3.453 -8.191 0.036 271 1HD PRO 37 1HD PRO 37 3.564 -7.861 3.089 272 2HD PRO 37 2HD PRO 37 2.982 -6.719 1.846 273 H LYS 38 H LYS 38 0.416 -11.686 0.578 274 HA LYS 38 HA LYS 38 -0.847 -12.705 3.098 275 1HB LYS 38 1HB LYS 38 -1.881 -12.637 0.680 276 2HB LYS 38 2HB LYS 38 -0.945 -14.066 0.326 277 1HG LYS 38 1HG LYS 38 -3.068 -13.752 2.554 278 2HG LYS 38 2HG LYS 38 -3.355 -14.427 0.963 279 1HD LYS 38 1HD LYS 38 -1.748 -16.313 1.452 280 2HD LYS 38 2HD LYS 38 -1.492 -15.696 3.077 281 1HE LYS 38 1HE LYS 38 -4.243 -16.592 1.976 282 2HE LYS 38 2HE LYS 38 -3.151 -17.615 2.907 283 1HZ LYS 38 3HZ LYS 38 -3.340 -16.064 4.775 284 2HZ LYS 38 1HZ LYS 38 -4.364 -15.091 3.918 285 3HZ LYS 38 2HZ LYS 38 -4.827 -16.624 4.324 No H/Q in entry = 285 No H/Q in entry = 285
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