NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
9684 | 1omn | cing | 1-original | 11 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 192 H/Q atoms Start of MODEL 1 1 1H CYS 1 HN2 CYS 1 9.412 -1.288 10.148 2 2H CYS 1 HN1 CYS 1 8.656 -2.703 10.540 3 3H CYS 1 HN3 CYS 1 8.640 -2.071 8.997 4 HA CYS 1 HA CYS 1 7.290 -0.270 9.629 5 1HB CYS 1 HB2 CYS 1 5.257 -1.523 10.721 6 2HB CYS 1 HB3 CYS 1 5.829 -1.965 9.211 7 H LYS 2 HN LYS 2 5.881 0.608 11.412 8 HA LYS 2 HA LYS 2 7.560 2.010 13.091 9 1HB LYS 2 HB2 LYS 2 4.924 2.137 12.301 10 2HB LYS 2 HB3 LYS 2 4.654 1.471 13.832 11 1HG LYS 2 HG2 LYS 2 4.335 3.895 13.545 12 2HG LYS 2 HG3 LYS 2 5.394 3.579 14.891 13 1HD LYS 2 HD2 LYS 2 7.321 4.298 13.652 14 2HD LYS 2 HD3 LYS 2 6.521 4.069 12.086 15 1HE LYS 2 HE2 LYS 2 5.508 6.074 14.156 16 2HE LYS 2 HE3 LYS 2 6.764 6.499 12.990 17 1HZ LYS 2 HNZ3 LYS 2 4.137 5.446 12.092 18 2HZ LYS 2 HNZ1 LYS 2 4.466 7.039 12.388 19 3HZ LYS 2 HNZ2 LYS 2 5.327 6.192 11.245 20 H GLY 3 HN GLY 3 6.650 2.331 15.396 21 1HA GLY 3 HA2 GLY 3 5.202 0.175 16.333 22 2HA GLY 3 HA3 GLY 3 6.623 -0.049 17.253 23 H LYS 4 HN LYS 4 5.125 0.419 19.170 24 HA LYS 4 HA LYS 4 3.003 1.856 18.661 25 1HB LYS 4 HB2 LYS 4 4.043 1.205 21.508 26 2HB LYS 4 HB3 LYS 4 2.389 1.180 20.988 27 1HG LYS 4 HG2 LYS 4 4.500 -0.892 20.445 28 2HG LYS 4 HG3 LYS 4 2.968 -1.052 21.271 29 1HD LYS 4 HD2 LYS 4 3.291 -0.584 18.270 30 2HD LYS 4 HD3 LYS 4 2.948 -2.122 19.046 31 1HE LYS 4 HE2 LYS 4 0.785 -1.297 19.868 32 2HE LYS 4 HE3 LYS 4 1.114 0.320 19.231 33 1HZ LYS 4 HNZ2 LYS 4 0.941 -2.072 17.528 34 2HZ LYS 4 HNZ3 LYS 4 -0.287 -0.972 17.816 35 3HZ LYS 4 HNZ1 LYS 4 1.108 -0.530 17.050 36 H GLY 5 HN GLY 5 1.823 3.352 19.572 37 1HA GLY 5 HA2 GLY 5 1.210 5.395 19.671 38 2HA GLY 5 HA3 GLY 5 1.970 5.507 21.207 39 H ALA 6 HN ALA 6 4.050 5.099 18.393 40 HA ALA 6 HA ALA 6 5.174 7.713 18.440 41 1HB ALA 6 HB3 ALA 6 6.277 5.647 17.673 42 2HB ALA 6 HB1 ALA 6 5.075 5.479 16.382 43 3HB ALA 6 HB2 ALA 6 6.223 6.847 16.354 44 HA PRO 7 HA PRO 7 2.271 9.984 15.805 45 1HB PRO 7 HB2 PRO 7 4.814 10.627 14.266 46 2HB PRO 7 HB3 PRO 7 3.469 11.726 14.685 47 1HG PRO 7 HG3 PRO 7 5.738 11.740 16.165 48 2HG PRO 7 HG2 PRO 7 4.151 11.765 16.987 49 1HD PRO 7 HD3 PRO 7 6.001 9.393 16.598 50 2HD PRO 7 HD2 PRO 7 5.041 9.889 18.020 51 H CYS 8 HN CYS 8 1.023 9.087 14.160 52 HA CYS 8 HA CYS 8 2.225 7.379 12.039 53 1HB CYS 8 HB2 CYS 8 0.627 5.649 12.618 54 2HB CYS 8 HB3 CYS 8 1.606 6.009 14.011 55 H ARG 9 HN ARG 9 0.876 6.917 10.353 56 HA ARG 9 HA ARG 9 -0.355 9.487 9.593 57 1HB ARG 9 HB2 ARG 9 0.984 7.288 7.993 58 2HB ARG 9 HB3 ARG 9 0.553 8.937 7.509 59 1HG ARG 9 HG2 ARG 9 2.115 9.841 9.257 60 2HG ARG 9 HG3 ARG 9 2.642 8.200 9.577 61 1HD ARG 9 HD2 ARG 9 3.085 7.906 7.065 62 2HD ARG 9 HD3 ARG 9 2.850 9.646 6.911 63 HE ARG 9 HNE ARG 9 4.914 10.021 7.846 64 1HH1 ARG 9 HN12 ARG 9 4.018 6.630 8.768 65 2HH1 ARG 9 HN11 ARG 9 5.690 6.182 8.882 66 1HH2 ARG 9 HN21 ARG 9 7.092 9.327 8.274 67 2HH2 ARG 9 HN22 ARG 9 7.334 7.714 8.890 68 H LYS 10 HN LYS 10 -2.501 8.831 10.377 69 HA LYS 10 HA LYS 10 -3.647 6.271 10.601 70 1HB LYS 10 HB2 LYS 10 -4.811 9.006 10.214 71 2HB LYS 10 HB3 LYS 10 -5.860 7.634 9.848 72 1HG LYS 10 HG2 LYS 10 -5.449 6.678 12.030 73 2HG LYS 10 HG3 LYS 10 -4.529 8.100 12.584 74 1HD LYS 10 HD2 LYS 10 -6.505 9.543 11.969 75 2HD LYS 10 HD3 LYS 10 -7.401 8.075 11.534 76 1HE LYS 10 HE2 LYS 10 -6.302 8.739 14.305 77 2HE LYS 10 HE3 LYS 10 -7.993 8.858 13.806 78 1HZ LYS 10 HNZ2 LYS 10 -6.451 6.324 13.831 79 2HZ LYS 10 HNZ3 LYS 10 -7.480 6.788 14.973 80 3HZ LYS 10 HNZ1 LYS 10 -8.052 6.496 13.489 81 H THR 11 HN THR 11 -4.502 7.925 7.827 82 HA THR 11 HA THR 11 -5.731 5.663 6.659 83 HB THR 11 HB THR 11 -5.458 7.035 4.446 84 HG1 THR 11 HOG THR 11 -3.752 8.349 5.181 85 1HG2 THR 11 HG3 THR 11 -6.846 8.198 6.906 86 2HG2 THR 11 HG1 THR 11 -7.196 8.615 5.217 87 3HG2 THR 11 HG2 THR 11 -7.521 6.975 5.806 88 H MET 12 HN MET 12 -2.249 6.402 6.518 89 HA MET 12 HA MET 12 -2.014 4.642 4.173 90 1HB MET 12 HB2 MET 12 0.342 5.973 5.715 91 2HB MET 12 HB3 MET 12 0.423 5.292 4.142 92 1HG MET 12 HG2 MET 12 0.474 7.728 3.951 93 2HG MET 12 HG3 MET 12 -1.068 7.228 3.292 94 1HE MET 12 HE3 MET 12 -1.908 9.678 3.314 95 2HE MET 12 HE1 MET 12 -1.740 10.770 4.708 96 3HE MET 12 HE2 MET 12 -0.289 10.182 3.863 97 H TYR 13 HN TYR 13 -2.821 3.377 6.697 98 HA TYR 13 HA TYR 13 -2.383 1.247 7.768 99 1HB TYR 13 HB2 TYR 13 -1.644 0.944 5.021 100 2HB TYR 13 HB3 TYR 13 -1.071 -0.202 6.252 101 HD1 TYR 13 HD1 TYR 13 -4.062 1.704 5.525 102 HD2 TYR 13 HD2 TYR 13 -2.608 -2.148 6.678 103 HE1 TYR 13 HE1 TYR 13 -6.427 0.828 5.545 104 HE2 TYR 13 HE2 TYR 13 -4.881 -3.021 6.718 105 HH TYR 13 HOH TYR 13 -7.122 -2.579 6.400 106 H ASP 14 HN ASP 14 -0.906 3.060 9.028 107 HA ASP 14 HA ASP 14 1.957 3.034 8.441 108 1HB ASP 14 HB2 ASP 14 0.632 4.963 9.150 109 2HB ASP 14 HB3 ASP 14 0.345 4.167 10.681 110 H CYS 15 HN CYS 15 0.144 1.102 10.668 111 HA CYS 15 HA CYS 15 2.496 0.942 12.345 112 1HB CYS 15 HB2 CYS 15 -0.067 -0.330 13.056 113 2HB CYS 15 HB3 CYS 15 0.933 0.188 14.260 114 H CYS 16 HN CYS 16 3.431 -0.861 13.218 115 HA CYS 16 HA CYS 16 3.795 -3.011 11.394 116 1HB CYS 16 HB2 CYS 16 4.848 -2.007 14.027 117 2HB CYS 16 HB3 CYS 16 4.656 -3.605 14.135 118 H SER 17 HN SER 17 1.697 -2.802 14.101 119 HA SER 17 HA SER 17 1.064 -5.713 14.286 120 1HB SER 17 HB2 SER 17 0.932 -5.461 16.678 121 2HB SER 17 HB3 SER 17 2.564 -5.186 16.056 122 HG SER 17 HOG SER 17 2.276 -2.986 16.256 123 H GLY 18 HN GLY 18 -0.144 -3.420 16.135 124 1HA GLY 18 HA2 GLY 18 -3.034 -3.608 15.446 125 2HA GLY 18 HA3 GLY 18 -2.285 -2.535 16.629 126 H SER 19 HN SER 19 -3.500 -0.658 15.607 127 HA SER 19 HA SER 19 -2.248 0.281 13.056 128 1HB SER 19 HB2 SER 19 -4.939 0.592 12.441 129 2HB SER 19 HB3 SER 19 -4.030 -0.891 12.131 130 HG SER 19 HOG SER 19 -5.668 -0.363 14.402 131 H CYS 20 HN CYS 20 -2.720 2.576 12.603 132 HA CYS 20 HA CYS 20 -2.341 4.267 14.780 133 1HB CYS 20 HB2 CYS 20 -1.833 4.536 12.258 134 2HB CYS 20 HB3 CYS 20 -3.543 4.881 12.086 135 H GLY 21 HN GLY 21 -4.017 3.474 16.194 136 1HA GLY 21 HA2 GLY 21 -6.807 3.466 15.388 137 2HA GLY 21 HA3 GLY 21 -6.049 3.046 16.963 138 H ARG 22 HN ARG 22 -8.326 4.378 17.895 139 HA ARG 22 HA ARG 22 -9.143 6.696 16.894 140 1HB ARG 22 HB2 ARG 22 -9.151 5.705 19.777 141 2HB ARG 22 HB3 ARG 22 -10.005 7.141 19.223 142 1HG ARG 22 HG2 ARG 22 -11.592 5.457 19.336 143 2HG ARG 22 HG3 ARG 22 -11.342 5.782 17.625 144 1HD ARG 22 HD2 ARG 22 -9.952 3.479 19.064 145 2HD ARG 22 HD3 ARG 22 -11.619 3.336 18.484 146 HE ARG 22 HNE ARG 22 -10.374 4.248 16.245 147 1HH1 ARG 22 HN12 ARG 22 -9.723 1.450 18.353 148 2HH1 ARG 22 HN11 ARG 22 -8.709 0.697 17.140 149 1HH2 ARG 22 HN21 ARG 22 -9.321 3.071 14.642 150 2HH2 ARG 22 HN22 ARG 22 -8.551 1.546 15.039 151 H ARG 23 HN ARG 23 -6.582 6.360 19.336 152 HA ARG 23 HA ARG 23 -6.437 9.118 19.942 153 1HB ARG 23 HB2 ARG 23 -4.628 8.607 21.298 154 2HB ARG 23 HB3 ARG 23 -5.715 7.228 21.408 155 1HG ARG 23 HG2 ARG 23 -3.126 7.382 19.785 156 2HG ARG 23 HG3 ARG 23 -3.336 6.658 21.369 157 1HD ARG 23 HD2 ARG 23 -4.911 4.971 20.352 158 2HD ARG 23 HD3 ARG 23 -4.441 5.600 18.740 159 HE ARG 23 HNE ARG 23 -2.059 5.218 20.060 160 1HH1 ARG 23 HN21 ARG 23 -4.453 2.920 18.799 161 2HH1 ARG 23 HN22 ARG 23 -3.406 1.563 19.150 162 1HH2 ARG 23 HN12 ARG 23 -0.967 3.487 20.812 163 2HH2 ARG 23 HN11 ARG 23 -1.369 1.886 20.180 164 H GLY 24 HN GLY 24 -5.369 7.668 17.039 165 1HA GLY 24 HA2 GLY 24 -4.176 8.654 15.267 166 2HA GLY 24 HA3 GLY 24 -4.221 10.189 16.142 167 H LYS 25 HN LYS 25 -2.774 7.156 17.255 168 HA LYS 25 HA LYS 25 -0.098 8.003 16.753 169 1HB LYS 25 HB2 LYS 25 -0.338 7.219 19.606 170 2HB LYS 25 HB3 LYS 25 0.869 8.213 18.837 171 1HG LYS 25 HG2 LYS 25 -0.812 10.021 18.478 172 2HG LYS 25 HG3 LYS 25 -1.674 9.302 19.843 173 1HD LYS 25 HD2 LYS 25 1.341 10.031 19.781 174 2HD LYS 25 HD3 LYS 25 0.083 11.119 20.226 175 1HE LYS 25 HE2 LYS 25 1.137 10.156 22.229 176 2HE LYS 25 HE3 LYS 25 -0.557 9.641 22.158 177 1HZ LYS 25 HNZ1 LYS 25 1.695 7.980 21.188 178 2HZ LYS 25 HNZ2 LYS 25 1.027 7.834 22.697 179 3HZ LYS 25 HNZ3 LYS 25 0.130 7.526 21.402 180 H CYS 26 HN CYS 26 1.154 6.182 16.981 181 HA CYS 26 HA CYS 26 -0.112 4.272 15.486 182 1HB CYS 26 HB2 CYS 26 2.898 3.678 16.460 183 2HB CYS 26 HB3 CYS 26 1.821 2.577 16.345 184 1H NH2 27 HN11 CYS 26 -1.513 1.722 17.510 185 2H NH2 27 HN12 CYS 26 -1.591 2.590 16.009 No H/Q in entry = 185 Start of MODEL 2 Raw file had 192 H/Q atoms Start of MODEL 2 1 1H CYS 1 HN3 CYS 1 10.535 -1.640 10.220 2 2H CYS 1 HN2 CYS 1 10.266 -3.126 10.869 3 3H CYS 1 HN1 CYS 1 9.750 -2.847 9.403 4 HA CYS 1 HA CYS 1 8.123 -1.206 10.176 5 1HB CYS 1 HB2 CYS 1 6.506 -2.406 11.050 6 2HB CYS 1 HB3 CYS 1 7.413 -3.531 10.132 7 H LYS 2 HN LYS 2 7.552 -1.817 13.016 8 HA LYS 2 HA LYS 2 8.431 0.808 14.070 9 1HB LYS 2 HB3 LYS 2 6.470 0.567 12.063 10 2HB LYS 2 HB2 LYS 2 5.505 0.238 13.449 11 1HG LYS 2 HG3 LYS 2 5.325 2.567 12.999 12 2HG LYS 2 HG2 LYS 2 6.321 2.524 14.432 13 1HD LYS 2 HD2 LYS 2 8.326 2.861 13.275 14 2HD LYS 2 HD3 LYS 2 7.741 2.207 11.762 15 1HE LYS 2 HE2 LYS 2 6.670 4.828 12.904 16 2HE LYS 2 HE3 LYS 2 8.021 4.761 11.759 17 1HZ LYS 2 HNZ2 LYS 2 5.392 3.555 11.153 18 2HZ LYS 2 HNZ3 LYS 2 5.691 5.088 10.824 19 3HZ LYS 2 HNZ1 LYS 2 6.566 3.947 10.078 20 H GLY 3 HN GLY 3 6.721 1.356 15.849 21 1HA GLY 3 HA2 GLY 3 4.832 -0.550 16.470 22 2HA GLY 3 HA3 GLY 3 5.981 -0.821 17.756 23 H LYS 4 HN LYS 4 4.691 0.111 19.461 24 HA LYS 4 HA LYS 4 2.690 1.683 18.821 25 1HB LYS 4 HB2 LYS 4 3.844 1.116 21.659 26 2HB LYS 4 HB3 LYS 4 2.353 1.831 21.338 27 1HG LYS 4 HG2 LYS 4 2.940 -0.885 20.222 28 2HG LYS 4 HG3 LYS 4 2.222 -0.626 21.805 29 1HD LYS 4 HD2 LYS 4 0.911 0.461 19.253 30 2HD LYS 4 HD3 LYS 4 0.684 -1.168 19.847 31 1HE LYS 4 HE2 LYS 4 -1.185 0.023 20.599 32 2HE LYS 4 HE3 LYS 4 -0.189 -0.278 22.026 33 1HZ LYS 4 HNZ1 LYS 4 -0.376 2.294 20.544 34 2HZ LYS 4 HNZ2 LYS 4 -1.139 1.938 21.902 35 3HZ LYS 4 HNZ3 LYS 4 0.485 2.047 21.933 36 H GLY 5 HN GLY 5 1.757 3.454 19.797 37 1HA GLY 5 HA2 GLY 5 1.353 5.533 19.428 38 2HA GLY 5 HA3 GLY 5 2.420 5.901 20.715 39 H ALA 6 HN ALA 6 3.741 4.493 17.673 40 HA ALA 6 HA ALA 6 5.296 6.656 16.943 41 1HB ALA 6 HB2 ALA 6 3.900 4.483 15.336 42 2HB ALA 6 HB3 ALA 6 5.219 5.511 14.707 43 3HB ALA 6 HB1 ALA 6 5.513 4.408 16.077 44 HA PRO 7 HA PRO 7 2.169 9.618 15.805 45 1HB PRO 7 HB2 PRO 7 3.526 11.333 14.159 46 2HB PRO 7 HB3 PRO 7 3.690 11.265 15.936 47 1HG PRO 7 HG2 PRO 7 5.482 10.006 13.859 48 2HG PRO 7 HG3 PRO 7 5.912 10.897 15.356 49 1HD PRO 7 HD3 PRO 7 5.911 8.166 15.207 50 2HD PRO 7 HD2 PRO 7 5.481 9.038 16.714 51 H CYS 8 HN CYS 8 0.489 9.234 14.362 52 HA CYS 8 HA CYS 8 1.174 7.669 11.913 53 1HB CYS 8 HB2 CYS 8 -0.545 6.207 12.543 54 2HB CYS 8 HB3 CYS 8 -0.136 6.810 14.135 55 H ARG 9 HN ARG 9 -0.540 7.469 10.450 56 HA ARG 9 HA ARG 9 -1.803 10.023 9.653 57 1HB ARG 9 HB2 ARG 9 -0.368 8.287 7.662 58 2HB ARG 9 HB3 ARG 9 -0.547 10.033 7.774 59 1HG ARG 9 HG2 ARG 9 1.231 10.191 9.422 60 2HG ARG 9 HG3 ARG 9 1.395 8.441 9.503 61 1HD ARG 9 HD2 ARG 9 1.700 9.833 6.844 62 2HD ARG 9 HD3 ARG 9 3.057 9.597 7.930 63 HE ARG 9 HNE ARG 9 1.652 7.557 6.352 64 1HH1 ARG 9 HN12 ARG 9 3.770 8.100 9.133 65 2HH1 ARG 9 HN11 ARG 9 4.168 6.432 9.345 66 1HH2 ARG 9 HN22 ARG 9 2.069 5.219 6.800 67 2HH2 ARG 9 HN21 ARG 9 3.606 4.943 7.599 68 H LYS 10 HN LYS 10 -3.794 8.893 10.386 69 HA LYS 10 HA LYS 10 -3.915 6.133 10.996 70 1HB LYS 10 HB2 LYS 10 -6.290 7.800 10.053 71 2HB LYS 10 HB3 LYS 10 -6.364 6.228 10.842 72 1HG LYS 10 HG2 LYS 10 -6.729 7.427 12.700 73 2HG LYS 10 HG3 LYS 10 -4.989 7.484 12.780 74 1HD LYS 10 HD2 LYS 10 -5.319 9.704 13.027 75 2HD LYS 10 HD3 LYS 10 -5.430 9.721 11.266 76 1HE LYS 10 HE2 LYS 10 -7.668 9.714 13.335 77 2HE LYS 10 HE3 LYS 10 -7.248 11.017 12.232 78 1HZ LYS 10 HNZ1 LYS 10 -8.402 8.410 11.454 79 2HZ LYS 10 HNZ2 LYS 10 -9.195 9.810 11.591 80 3HZ LYS 10 HNZ3 LYS 10 -8.074 9.579 10.401 81 H THR 11 HN THR 11 -5.400 7.100 8.148 82 HA THR 11 HA THR 11 -5.820 4.501 7.142 83 HB THR 11 HB THR 11 -6.013 5.711 4.861 84 HG1 THR 11 HOG THR 11 -4.689 7.499 5.425 85 1HG2 THR 11 HG2 THR 11 -7.598 6.717 7.271 86 2HG2 THR 11 HG3 THR 11 -8.097 6.833 5.576 87 3HG2 THR 11 HG1 THR 11 -7.945 5.242 6.347 88 H MET 12 HN MET 12 -2.831 6.448 6.736 89 HA MET 12 HA MET 12 -1.870 4.539 4.699 90 1HB MET 12 HB2 MET 12 -0.243 6.898 5.879 91 2HB MET 12 HB3 MET 12 0.097 6.060 4.424 92 1HG MET 12 HG2 MET 12 -0.793 8.245 3.808 93 2HG MET 12 HG3 MET 12 -2.148 7.178 3.510 94 1HE MET 12 HE2 MET 12 -3.737 9.258 3.412 95 2HE MET 12 HE3 MET 12 -3.743 10.556 4.625 96 3HE MET 12 HE1 MET 12 -2.310 10.309 3.601 97 H TYR 13 HN TYR 13 -2.342 3.379 7.137 98 HA TYR 13 HA TYR 13 -1.290 1.927 8.800 99 1HB TYR 13 HB2 TYR 13 -0.946 1.107 6.145 100 2HB TYR 13 HB3 TYR 13 0.215 0.506 7.333 101 HD1 TYR 13 HD1 TYR 13 -3.346 1.190 7.056 102 HD2 TYR 13 HD2 TYR 13 -0.425 -1.480 8.735 103 HE1 TYR 13 HE1 TYR 13 -5.184 -0.269 7.929 104 HE2 TYR 13 HE2 TYR 13 -2.207 -2.863 9.652 105 HH TYR 13 HOH TYR 13 -5.672 -2.208 9.089 106 H ASP 14 HN ASP 14 0.048 3.718 10.086 107 HA ASP 14 HA ASP 14 2.868 3.968 9.373 108 1HB ASP 14 HB2 ASP 14 1.745 5.645 10.525 109 2HB ASP 14 HB3 ASP 14 1.431 4.563 11.934 110 H CYS 15 HN CYS 15 1.216 1.423 10.913 111 HA CYS 15 HA CYS 15 3.295 0.847 12.950 112 1HB CYS 15 HB2 CYS 15 0.714 -0.330 12.682 113 2HB CYS 15 HB3 CYS 15 1.429 -0.052 14.215 114 H CYS 16 HN CYS 16 4.134 -1.356 13.043 115 HA CYS 16 HA CYS 16 4.424 -3.181 10.988 116 1HB CYS 16 HB2 CYS 16 4.854 -3.248 13.885 117 2HB CYS 16 HB3 CYS 16 4.092 -4.683 13.521 118 H SER 17 HN SER 17 1.707 -2.948 13.062 119 HA SER 17 HA SER 17 0.289 -5.443 12.323 120 1HB SER 17 HB2 SER 17 0.612 -6.397 14.540 121 2HB SER 17 HB3 SER 17 2.098 -6.314 13.583 122 HG SER 17 HOG SER 17 2.497 -5.526 15.670 123 H GLY 18 HN GLY 18 0.339 -4.072 15.240 124 1HA GLY 18 HA2 GLY 18 -2.546 -3.539 15.510 125 2HA GLY 18 HA3 GLY 18 -1.297 -3.030 16.677 126 H SER 19 HN SER 19 -3.308 -1.140 15.710 127 HA SER 19 HA SER 19 -1.911 0.372 13.522 128 1HB SER 19 HB2 SER 19 -4.471 0.095 12.538 129 2HB SER 19 HB3 SER 19 -3.264 -1.178 12.421 130 HG SER 19 HOG SER 19 -5.179 -2.001 13.244 131 H CYS 20 HN CYS 20 -2.881 2.531 13.075 132 HA CYS 20 HA CYS 20 -3.126 3.906 15.481 133 1HB CYS 20 HB2 CYS 20 -2.377 4.749 13.164 134 2HB CYS 20 HB3 CYS 20 -4.079 5.161 12.925 135 H GLY 21 HN GLY 21 -4.688 3.123 16.732 136 1HA GLY 21 HA2 GLY 21 -7.609 3.150 16.468 137 2HA GLY 21 HA3 GLY 21 -6.634 3.399 17.899 138 H ARG 22 HN ARG 22 -6.858 5.645 14.988 139 HA ARG 22 HA ARG 22 -7.966 7.510 14.690 140 1HB ARG 22 HB2 ARG 22 -9.239 7.462 17.417 141 2HB ARG 22 HB3 ARG 22 -9.783 8.235 15.937 142 1HG ARG 22 HG2 ARG 22 -9.843 5.286 16.660 143 2HG ARG 22 HG3 ARG 22 -11.192 6.357 16.330 144 1HD ARG 22 HD2 ARG 22 -9.168 5.351 14.283 145 2HD ARG 22 HD3 ARG 22 -10.822 4.766 14.510 146 HE ARG 22 HNE ARG 22 -10.962 7.568 14.053 147 1HH1 ARG 22 HN11 ARG 22 -9.732 4.772 12.260 148 2HH1 ARG 22 HN12 ARG 22 -9.880 5.617 10.736 149 1HH2 ARG 22 HN22 ARG 22 -11.516 8.401 12.029 150 2HH2 ARG 22 HN21 ARG 22 -11.019 7.560 10.579 151 H ARG 23 HN ARG 23 -6.708 7.399 17.989 152 HA ARG 23 HA ARG 23 -6.524 10.099 18.569 153 1HB ARG 23 HB2 ARG 23 -5.271 9.369 20.486 154 2HB ARG 23 HB3 ARG 23 -6.517 8.178 20.109 155 1HG ARG 23 HG2 ARG 23 -4.634 6.917 18.776 156 2HG ARG 23 HG3 ARG 23 -3.520 7.994 19.633 157 1HD ARG 23 HD2 ARG 23 -4.641 7.172 21.804 158 2HD ARG 23 HD3 ARG 23 -5.469 5.980 20.811 159 HE ARG 23 HNE ARG 23 -3.495 4.811 20.395 160 1HH1 ARG 23 HN11 ARG 23 -2.840 7.535 22.601 161 2HH1 ARG 23 HN12 ARG 23 -1.220 7.003 22.913 162 1HH2 ARG 23 HN21 ARG 23 -1.319 4.342 20.585 163 2HH2 ARG 23 HN22 ARG 23 -0.344 5.128 21.783 164 H GLY 24 HN GLY 24 -4.781 8.934 16.060 165 1HA GLY 24 HA2 GLY 24 -3.226 10.020 14.806 166 2HA GLY 24 HA3 GLY 24 -2.975 11.234 16.071 167 H LYS 25 HN LYS 25 -2.568 7.985 17.150 168 HA LYS 25 HA LYS 25 0.353 8.024 16.756 169 1HB LYS 25 HB2 LYS 25 -0.174 7.471 19.514 170 2HB LYS 25 HB3 LYS 25 1.100 8.322 18.723 171 1HG LYS 25 HG2 LYS 25 0.098 10.386 18.371 172 2HG LYS 25 HG3 LYS 25 -1.471 9.772 18.915 173 1HD LYS 25 HD2 LYS 25 -0.301 9.183 21.096 174 2HD LYS 25 HD3 LYS 25 0.947 10.335 20.607 175 1HE LYS 25 HE2 LYS 25 -0.770 11.422 22.034 176 2HE LYS 25 HE3 LYS 25 -0.763 12.150 20.418 177 1HZ LYS 25 HNZ1 LYS 25 -2.602 9.990 21.156 178 2HZ LYS 25 HNZ2 LYS 25 -2.990 11.483 21.526 179 3HZ LYS 25 HNZ3 LYS 25 -2.827 11.045 19.931 180 H CYS 26 HN CYS 26 0.923 5.939 16.815 181 HA CYS 26 HA CYS 26 -1.005 4.061 16.096 182 1HB CYS 26 HB2 CYS 26 1.827 2.908 16.362 183 2HB CYS 26 HB3 CYS 26 0.710 2.140 17.244 184 1H NH2 27 HN11 CYS 26 -2.505 2.565 17.000 185 2H NH2 27 HN12 CYS 26 -2.632 2.399 18.736 No H/Q in entry = 185 Start of MODEL 3 Raw file had 192 H/Q atoms Start of MODEL 3 1 1H CYS 1 HN2 CYS 1 7.831 -4.864 12.844 2 2H CYS 1 HN3 CYS 1 6.629 -5.092 11.725 3 3H CYS 1 HN1 CYS 1 8.189 -4.601 11.319 4 HA CYS 1 HA CYS 1 7.882 -2.626 12.587 5 1HB CYS 1 HB2 CYS 1 5.817 -1.708 11.146 6 2HB CYS 1 HB3 CYS 1 7.266 -1.830 10.359 7 H LYS 2 HN LYS 2 6.492 -1.037 13.423 8 HA LYS 2 HA LYS 2 4.268 -0.973 13.998 9 1HB LYS 2 HB2 LYS 2 3.383 -2.155 15.446 10 2HB LYS 2 HB3 LYS 2 4.824 -2.890 15.846 11 1HG LYS 2 HG2 LYS 2 3.562 -0.403 17.131 12 2HG LYS 2 HG3 LYS 2 3.309 -2.078 17.653 13 1HD LYS 2 HD2 LYS 2 5.715 -2.513 17.812 14 2HD LYS 2 HD3 LYS 2 6.121 -0.926 17.245 15 1HE LYS 2 HE2 LYS 2 4.933 -2.016 19.896 16 2HE LYS 2 HE3 LYS 2 6.349 -0.999 19.709 17 1HZ LYS 2 HNZ3 LYS 2 4.686 0.816 19.142 18 2HZ LYS 2 HNZ1 LYS 2 3.486 -0.179 19.601 19 3HZ LYS 2 HNZ2 LYS 2 4.586 0.242 20.681 20 H GLY 3 HN GLY 3 3.870 0.848 15.773 21 1HA GLY 3 HA2 GLY 3 6.002 2.696 15.120 22 2HA GLY 3 HA3 GLY 3 4.466 3.471 15.045 23 H LYS 4 HN LYS 4 5.995 4.464 17.364 24 HA LYS 4 HA LYS 4 4.489 3.057 19.413 25 1HB LYS 4 HB2 LYS 4 7.063 2.382 19.295 26 2HB LYS 4 HB3 LYS 4 7.403 3.983 19.951 27 1HG LYS 4 HG2 LYS 4 5.492 2.007 21.199 28 2HG LYS 4 HG3 LYS 4 7.211 1.986 21.564 29 1HD LYS 4 HD2 LYS 4 7.073 4.166 22.630 30 2HD LYS 4 HD3 LYS 4 5.397 4.399 22.122 31 1HE LYS 4 HE2 LYS 4 6.327 2.212 24.018 32 2HE LYS 4 HE3 LYS 4 5.475 3.715 24.443 33 1HZ LYS 4 HNZ1 LYS 4 3.675 2.915 22.935 34 2HZ LYS 4 HNZ2 LYS 4 4.393 1.462 22.881 35 3HZ LYS 4 HNZ3 LYS 4 3.857 2.061 24.311 36 H GLY 5 HN GLY 5 3.280 4.419 20.462 37 1HA GLY 5 HA2 GLY 5 1.913 6.104 19.965 38 2HA GLY 5 HA3 GLY 5 2.962 7.061 20.938 39 H ALA 6 HN ALA 6 3.878 5.647 17.669 40 HA ALA 6 HA ALA 6 5.360 7.765 17.005 41 1HB ALA 6 HB3 ALA 6 3.795 5.794 15.332 42 2HB ALA 6 HB1 ALA 6 5.094 6.816 14.659 43 3HB ALA 6 HB2 ALA 6 5.457 5.636 15.931 44 HA PRO 7 HA PRO 7 2.547 10.894 15.114 45 1HB PRO 7 HB2 PRO 7 4.655 11.513 13.153 46 2HB PRO 7 HB3 PRO 7 4.001 12.545 14.433 47 1HG PRO 7 HG2 PRO 7 6.637 11.442 14.473 48 2HG PRO 7 HG3 PRO 7 5.783 12.014 15.895 49 1HD PRO 7 HD3 PRO 7 6.101 9.190 14.942 50 2HD PRO 7 HD2 PRO 7 5.935 9.845 16.594 51 H CYS 8 HN CYS 8 1.323 9.125 14.569 52 HA CYS 8 HA CYS 8 1.923 7.409 12.461 53 1HB CYS 8 HB2 CYS 8 0.160 6.231 13.224 54 2HB CYS 8 HB3 CYS 8 0.348 7.325 14.572 55 H ARG 9 HN ARG 9 0.450 6.841 10.856 56 HA ARG 9 HA ARG 9 -0.351 9.106 9.097 57 1HB ARG 9 HB2 ARG 9 1.503 6.740 8.512 58 2HB ARG 9 HB3 ARG 9 1.243 8.201 7.544 59 1HG ARG 9 HG2 ARG 9 2.222 9.564 9.514 60 2HG ARG 9 HG3 ARG 9 2.525 8.078 10.310 61 1HD ARG 9 HD2 ARG 9 3.868 8.537 7.701 62 2HD ARG 9 HD3 ARG 9 4.539 9.025 9.262 63 HE ARG 9 HNE ARG 9 4.504 6.388 8.180 64 1HH1 ARG 9 HN21 ARG 9 4.224 8.004 11.466 65 2HH1 ARG 9 HN22 ARG 9 4.290 6.400 12.198 66 1HH2 ARG 9 HN12 ARG 9 4.757 4.431 9.465 67 2HH2 ARG 9 HN11 ARG 9 4.557 4.614 11.208 68 H LYS 10 HN LYS 10 -2.491 8.372 9.890 69 HA LYS 10 HA LYS 10 -2.967 5.868 11.139 70 1HB LYS 10 HB2 LYS 10 -4.540 8.159 10.355 71 2HB LYS 10 HB3 LYS 10 -5.453 6.708 9.969 72 1HG LYS 10 HG2 LYS 10 -5.336 5.944 12.258 73 2HG LYS 10 HG3 LYS 10 -4.321 7.323 12.759 74 1HD LYS 10 HD2 LYS 10 -6.152 8.853 11.845 75 2HD LYS 10 HD3 LYS 10 -7.194 7.429 11.725 76 1HE LYS 10 HE2 LYS 10 -5.822 8.490 14.253 77 2HE LYS 10 HE3 LYS 10 -7.507 8.768 13.806 78 1HZ LYS 10 HNZ2 LYS 10 -6.407 6.082 14.299 79 2HZ LYS 10 HNZ3 LYS 10 -7.204 6.962 15.408 80 3HZ LYS 10 HNZ1 LYS 10 -7.988 6.502 14.061 81 H THR 11 HN THR 11 -4.331 6.355 8.113 82 HA THR 11 HA THR 11 -4.988 3.654 7.590 83 HB THR 11 HB THR 11 -5.087 4.520 5.132 84 HG1 THR 11 HOG THR 11 -3.620 6.253 5.412 85 1HG2 THR 11 HG2 THR 11 -6.588 5.972 7.364 86 2HG2 THR 11 HG3 THR 11 -7.063 5.920 5.655 87 3HG2 THR 11 HG1 THR 11 -7.054 4.429 6.615 88 H MET 12 HN MET 12 -1.775 5.016 7.322 89 HA MET 12 HA MET 12 -1.013 2.790 5.473 90 1HB MET 12 HB2 MET 12 0.487 5.479 5.937 91 2HB MET 12 HB3 MET 12 1.165 4.153 5.127 92 1HG MET 12 HG2 MET 12 -0.411 4.344 3.211 93 2HG MET 12 HG3 MET 12 -1.282 5.565 4.111 94 1HE MET 12 HE2 MET 12 -1.188 7.129 2.030 95 2HE MET 12 HE3 MET 12 0.327 7.568 1.208 96 3HE MET 12 HE1 MET 12 -0.267 5.893 1.134 97 H TYR 13 HN TYR 13 -1.530 2.093 8.128 98 HA TYR 13 HA TYR 13 -0.590 0.139 9.162 99 1HB TYR 13 HB2 TYR 13 0.536 0.302 6.512 100 2HB TYR 13 HB3 TYR 13 1.237 -0.756 7.774 101 HD1 TYR 13 HD1 TYR 13 -2.100 0.319 6.789 102 HD2 TYR 13 HD2 TYR 13 0.482 -3.006 6.935 103 HE1 TYR 13 HE1 TYR 13 -4.102 -1.176 6.524 104 HE2 TYR 13 HE2 TYR 13 -1.404 -4.540 6.593 105 HH TYR 13 HOH TYR 13 -3.694 -4.740 6.370 106 H ASP 14 HN ASP 14 0.222 2.615 10.274 107 HA ASP 14 HA ASP 14 3.102 2.897 10.646 108 1HB ASP 14 HB2 ASP 14 1.880 4.754 11.012 109 2HB ASP 14 HB3 ASP 14 0.717 4.000 12.073 110 H CYS 15 HN CYS 15 0.837 1.082 12.445 111 HA CYS 15 HA CYS 15 2.514 -0.178 14.594 112 1HB CYS 15 HB2 CYS 15 -0.107 -0.170 13.379 113 2HB CYS 15 HB3 CYS 15 -0.012 -1.188 14.756 114 H CYS 16 HN CYS 16 3.259 -0.541 12.162 115 HA CYS 16 HA CYS 16 3.861 -1.944 10.278 116 1HB CYS 16 HB2 CYS 16 3.378 -3.807 12.504 117 2HB CYS 16 HB3 CYS 16 2.685 -4.513 11.244 118 H SER 17 HN SER 17 0.612 -2.375 11.657 119 HA SER 17 HA SER 17 -0.532 -3.838 9.313 120 1HB SER 17 HB2 SER 17 -1.047 -5.662 10.791 121 2HB SER 17 HB3 SER 17 0.684 -5.435 10.593 122 HG SER 17 HOG SER 17 0.593 -4.176 12.631 123 H GLY 18 HN GLY 18 -1.739 -4.087 12.218 124 1HA GLY 18 HA2 GLY 18 -4.354 -2.799 11.659 125 2HA GLY 18 HA3 GLY 18 -3.941 -3.581 13.205 126 H SER 19 HN SER 19 -4.771 -0.716 12.964 127 HA SER 19 HA SER 19 -2.123 0.677 12.978 128 1HB SER 19 HB2 SER 19 -3.719 2.335 11.525 129 2HB SER 19 HB3 SER 19 -3.067 0.840 10.845 130 HG SER 19 HOG SER 19 -5.291 1.012 10.480 131 H CYS 20 HN CYS 20 -1.921 2.735 13.883 132 HA CYS 20 HA CYS 20 -2.710 4.163 15.943 133 1HB CYS 20 HB2 CYS 20 -1.712 4.826 13.666 134 2HB CYS 20 HB3 CYS 20 -3.353 5.110 13.150 135 H GLY 21 HN GLY 21 -4.459 3.025 16.860 136 1HA GLY 21 HA2 GLY 21 -7.244 3.435 16.038 137 2HA GLY 21 HA3 GLY 21 -6.545 2.861 17.579 138 H ARG 22 HN ARG 22 -8.478 4.508 18.679 139 HA ARG 22 HA ARG 22 -8.786 6.974 17.616 140 1HB ARG 22 HB2 ARG 22 -9.974 5.408 19.648 141 2HB ARG 22 HB3 ARG 22 -9.487 6.881 20.469 142 1HG ARG 22 HG2 ARG 22 -11.344 6.598 18.076 143 2HG ARG 22 HG3 ARG 22 -11.739 7.070 19.727 144 1HD ARG 22 HD2 ARG 22 -11.782 9.115 18.710 145 2HD ARG 22 HD3 ARG 22 -10.128 9.115 19.294 146 HE ARG 22 HNE ARG 22 -10.841 8.150 16.526 147 1HH1 ARG 22 HN22 ARG 22 -8.508 10.041 18.319 148 2HH1 ARG 22 HN21 ARG 22 -8.061 10.991 16.941 149 1HH2 ARG 22 HN12 ARG 22 -9.962 9.112 14.755 150 2HH2 ARG 22 HN11 ARG 22 -8.806 10.422 14.918 151 H ARG 23 HN ARG 23 -6.266 6.056 19.871 152 HA ARG 23 HA ARG 23 -5.974 8.660 21.033 153 1HB ARG 23 HB2 ARG 23 -4.081 7.872 22.118 154 2HB ARG 23 HB3 ARG 23 -5.212 6.522 22.049 155 1HG ARG 23 HG2 ARG 23 -3.875 5.658 20.030 156 2HG ARG 23 HG3 ARG 23 -2.700 6.949 20.376 157 1HD ARG 23 HD2 ARG 23 -2.651 6.028 22.789 158 2HD ARG 23 HD3 ARG 23 -3.498 4.626 22.165 159 HE ARG 23 HNE ARG 23 -1.610 4.238 20.593 160 1HH1 ARG 23 HN11 ARG 23 -0.752 6.349 23.387 161 2HH1 ARG 23 HN12 ARG 23 0.835 5.630 23.482 162 1HH2 ARG 23 HN21 ARG 23 0.400 3.408 20.784 163 2HH2 ARG 23 HN22 ARG 23 1.506 3.954 22.018 164 H GLY 24 HN GLY 24 -5.442 7.853 17.830 165 1HA GLY 24 HA2 GLY 24 -4.586 9.132 16.127 166 2HA GLY 24 HA3 GLY 24 -4.308 10.461 17.268 167 H LYS 25 HN LYS 25 -2.883 7.282 17.634 168 HA LYS 25 HA LYS 25 -0.326 7.786 16.657 169 1HB LYS 25 HB2 LYS 25 0.060 7.633 19.578 170 2HB LYS 25 HB3 LYS 25 1.044 8.401 18.361 171 1HG LYS 25 HG2 LYS 25 -0.059 10.335 18.123 172 2HG LYS 25 HG3 LYS 25 -1.423 9.844 19.113 173 1HD LYS 25 HD2 LYS 25 0.923 9.396 20.669 174 2HD LYS 25 HD3 LYS 25 1.131 10.970 19.914 175 1HE LYS 25 HE2 LYS 25 0.004 11.106 22.141 176 2HE LYS 25 HE3 LYS 25 -0.997 11.785 20.844 177 1HZ LYS 25 HNZ1 LYS 25 -1.299 9.021 21.801 178 2HZ LYS 25 HNZ2 LYS 25 -2.075 10.197 22.518 179 3HZ LYS 25 HNZ3 LYS 25 -2.403 9.880 20.929 180 H CYS 26 HN CYS 26 0.772 5.858 17.001 181 HA CYS 26 HA CYS 26 -0.137 3.651 16.300 182 1HB CYS 26 HB2 CYS 26 2.493 3.212 17.277 183 2HB CYS 26 HB3 CYS 26 1.584 2.767 18.625 184 1H NH2 27 HN11 CYS 26 -2.524 1.906 18.308 185 2H NH2 27 HN12 CYS 26 -1.976 2.306 16.695 No H/Q in entry = 185 Start of MODEL 4 Raw file had 192 H/Q atoms Start of MODEL 4 1 1H CYS 1 HN3 CYS 1 7.838 -0.293 8.660 2 2H CYS 1 HN2 CYS 1 6.581 -0.067 7.553 3 3H CYS 1 HN1 CYS 1 7.249 1.203 8.278 4 HA CYS 1 HA CYS 1 5.197 0.829 9.186 5 1HB CYS 1 HB2 CYS 1 4.587 -1.091 10.403 6 2HB CYS 1 HB3 CYS 1 5.102 -1.565 8.908 7 H LYS 2 HN LYS 2 4.833 0.935 11.524 8 HA LYS 2 HA LYS 2 7.144 2.310 12.830 9 1HB LYS 2 HB2 LYS 2 4.391 2.869 12.537 10 2HB LYS 2 HB3 LYS 2 4.353 2.374 14.081 11 1HG LYS 2 HG2 LYS 2 4.557 4.610 14.253 12 2HG LYS 2 HG3 LYS 2 6.061 3.988 14.908 13 1HD LYS 2 HD2 LYS 2 7.352 4.692 13.114 14 2HD LYS 2 HD3 LYS 2 6.055 4.467 11.937 15 1HE LYS 2 HE2 LYS 2 6.100 6.738 13.963 16 2HE LYS 2 HE3 LYS 2 6.669 6.871 12.294 17 1HZ LYS 2 HNZ3 LYS 2 3.904 6.007 12.938 18 2HZ LYS 2 HNZ1 LYS 2 4.335 7.574 12.660 19 3HZ LYS 2 HNZ2 LYS 2 4.463 6.359 11.514 20 H GLY 3 HN GLY 3 6.705 2.326 15.240 21 1HA GLY 3 HA2 GLY 3 5.123 0.166 16.165 22 2HA GLY 3 HA3 GLY 3 6.630 -0.048 16.997 23 H LYS 4 HN LYS 4 5.499 0.482 18.975 24 HA LYS 4 HA LYS 4 3.158 1.912 18.753 25 1HB LYS 4 HB2 LYS 4 3.363 0.106 20.526 26 2HB LYS 4 HB3 LYS 4 4.593 1.043 21.383 27 1HG LYS 4 HG2 LYS 4 1.813 2.172 21.162 28 2HG LYS 4 HG3 LYS 4 2.151 0.848 22.243 29 1HD LYS 4 HD2 LYS 4 3.947 2.046 23.374 30 2HD LYS 4 HD3 LYS 4 3.706 3.486 22.394 31 1HE LYS 4 HE2 LYS 4 1.560 2.255 24.188 32 2HE LYS 4 HE3 LYS 4 2.675 3.546 24.686 33 1HZ LYS 4 HNZ1 LYS 4 0.761 3.782 22.470 34 2HZ LYS 4 HNZ2 LYS 4 0.540 4.423 23.931 35 3HZ LYS 4 HNZ3 LYS 4 1.754 4.975 23.048 36 H GLY 5 HN GLY 5 2.078 3.500 19.538 37 1HA GLY 5 HA2 GLY 5 1.534 5.543 19.792 38 2HA GLY 5 HA3 GLY 5 2.410 5.543 21.244 39 H ALA 6 HN ALA 6 4.318 5.223 18.348 40 HA ALA 6 HA ALA 6 5.377 7.912 18.342 41 1HB ALA 6 HB2 ALA 6 6.476 5.840 17.488 42 2HB ALA 6 HB3 ALA 6 5.211 5.703 16.255 43 3HB ALA 6 HB1 ALA 6 6.351 7.079 16.214 44 HA PRO 7 HA PRO 7 1.988 9.845 16.208 45 1HB PRO 7 HB2 PRO 7 3.135 11.724 14.588 46 2HB PRO 7 HB3 PRO 7 2.968 11.874 16.355 47 1HG PRO 7 HG3 PRO 7 5.396 10.942 14.786 48 2HG PRO 7 HG2 PRO 7 5.391 12.094 16.148 49 1HD PRO 7 HD3 PRO 7 6.033 9.451 16.447 50 2HD PRO 7 HD2 PRO 7 5.132 10.301 17.730 51 H CYS 8 HN CYS 8 0.810 9.171 14.469 52 HA CYS 8 HA CYS 8 2.047 7.448 12.441 53 1HB CYS 8 HB2 CYS 8 0.283 5.941 13.108 54 2HB CYS 8 HB3 CYS 8 0.744 6.692 14.576 55 H ARG 9 HN ARG 9 0.251 6.803 10.880 56 HA ARG 9 HA ARG 9 -1.000 9.160 9.593 57 1HB ARG 9 HB2 ARG 9 0.353 7.227 7.849 58 2HB ARG 9 HB3 ARG 9 0.488 8.970 7.922 59 1HG ARG 9 HG2 ARG 9 2.232 8.887 9.559 60 2HG ARG 9 HG3 ARG 9 2.026 7.199 9.895 61 1HD ARG 9 HD2 ARG 9 2.888 8.212 7.177 62 2HD ARG 9 HD3 ARG 9 3.944 7.527 8.403 63 HE ARG 9 HNE ARG 9 1.757 6.035 6.936 64 1HH1 ARG 9 HN12 ARG 9 4.377 5.396 9.135 65 2HH1 ARG 9 HN11 ARG 9 5.213 4.312 8.051 66 1HH2 ARG 9 HN22 ARG 9 2.277 3.959 6.206 67 2HH2 ARG 9 HN21 ARG 9 3.840 3.257 6.608 68 H LYS 10 HN LYS 10 -2.949 8.135 10.595 69 HA LYS 10 HA LYS 10 -3.307 5.317 10.996 70 1HB LYS 10 HB2 LYS 10 -5.654 7.124 10.361 71 2HB LYS 10 HB3 LYS 10 -5.606 5.711 11.372 72 1HG LYS 10 HG2 LYS 10 -5.471 7.090 13.133 73 2HG LYS 10 HG3 LYS 10 -3.831 7.535 12.703 74 1HD LYS 10 HD2 LYS 10 -4.946 9.234 11.041 75 2HD LYS 10 HD3 LYS 10 -6.459 8.781 11.828 76 1HE LYS 10 HE2 LYS 10 -5.536 9.670 14.008 77 2HE LYS 10 HE3 LYS 10 -4.100 10.219 13.126 78 1HZ LYS 10 HNZ2 LYS 10 -5.660 11.516 11.704 79 2HZ LYS 10 HNZ3 LYS 10 -6.874 11.091 12.637 80 3HZ LYS 10 HNZ1 LYS 10 -5.726 12.004 13.296 81 H THR 11 HN THR 11 -5.045 6.797 8.524 82 HA THR 11 HA THR 11 -5.688 4.484 7.047 83 HB THR 11 HB THR 11 -6.009 6.216 5.148 84 HG1 THR 11 HOG THR 11 -5.846 8.391 5.970 85 1HG2 THR 11 HG3 THR 11 -7.275 6.772 7.880 86 2HG2 THR 11 HG1 THR 11 -7.916 7.284 6.308 87 3HG2 THR 11 HG2 THR 11 -7.828 5.559 6.706 88 H MET 12 HN MET 12 -2.553 6.152 7.033 89 HA MET 12 HA MET 12 -1.871 4.672 4.512 90 1HB MET 12 HB2 MET 12 -0.423 7.140 5.725 91 2HB MET 12 HB3 MET 12 0.246 6.165 4.511 92 1HG MET 12 HG2 MET 12 -1.437 6.885 2.837 93 2HG MET 12 HG3 MET 12 -2.347 7.638 4.117 94 1HE MET 12 HE3 MET 12 -2.548 9.815 2.752 95 2HE MET 12 HE1 MET 12 -1.151 10.668 2.057 96 3HE MET 12 HE2 MET 12 -1.610 9.066 1.434 97 H TYR 13 HN TYR 13 -2.253 3.158 6.798 98 HA TYR 13 HA TYR 13 -1.237 1.082 7.399 99 1HB TYR 13 HB2 TYR 13 -0.168 1.769 4.824 100 2HB TYR 13 HB3 TYR 13 0.585 0.514 5.838 101 HD1 TYR 13 HD1 TYR 13 -2.748 1.680 5.048 102 HD2 TYR 13 HD2 TYR 13 -0.278 -1.796 5.334 103 HE1 TYR 13 HE1 TYR 13 -4.729 0.261 4.489 104 HE2 TYR 13 HE2 TYR 13 -2.165 -3.206 4.678 105 HH TYR 13 HOH TYR 13 -5.426 -1.907 4.015 106 H ASP 14 HN ASP 14 -0.529 2.946 9.225 107 HA ASP 14 HA ASP 14 2.422 3.238 9.279 108 1HB ASP 14 HB2 ASP 14 1.010 5.074 9.781 109 2HB ASP 14 HB3 ASP 14 0.460 4.262 11.234 110 H CYS 15 HN CYS 15 0.234 1.278 11.238 111 HA CYS 15 HA CYS 15 2.585 0.730 12.894 112 1HB CYS 15 HB2 CYS 15 0.028 -0.643 13.491 113 2HB CYS 15 HB3 CYS 15 1.092 -0.227 14.671 114 H CYS 16 HN CYS 16 3.416 -1.266 13.221 115 HA CYS 16 HA CYS 16 3.341 -2.857 10.846 116 1HB CYS 16 HB2 CYS 16 4.939 -2.724 13.338 117 2HB CYS 16 HB3 CYS 16 4.524 -4.329 13.062 118 H SER 17 HN SER 17 1.768 -3.308 13.913 119 HA SER 17 HA SER 17 0.841 -6.089 13.452 120 1HB SER 17 HB2 SER 17 0.700 -6.095 15.895 121 2HB SER 17 HB3 SER 17 2.338 -5.856 15.263 122 HG SER 17 HOG SER 17 1.919 -4.319 16.880 123 H GLY 18 HN GLY 18 -0.336 -4.044 15.621 124 1HA GLY 18 HA2 GLY 18 -3.219 -4.089 14.861 125 2HA GLY 18 HA3 GLY 18 -2.482 -3.182 16.192 126 H SER 19 HN SER 19 -3.763 -1.213 15.325 127 HA SER 19 HA SER 19 -2.075 0.179 13.317 128 1HB SER 19 HB2 SER 19 -4.456 0.513 11.975 129 2HB SER 19 HB3 SER 19 -3.473 -0.933 11.770 130 HG SER 19 HOG SER 19 -5.634 -1.458 12.191 131 H CYS 20 HN CYS 20 -2.495 2.475 13.066 132 HA CYS 20 HA CYS 20 -3.124 3.655 15.542 133 1HB CYS 20 HB2 CYS 20 -1.716 4.506 13.419 134 2HB CYS 20 HB3 CYS 20 -3.251 5.271 13.058 135 H GLY 21 HN GLY 21 -5.067 3.153 16.250 136 1HA GLY 21 HA2 GLY 21 -7.590 3.807 14.900 137 2HA GLY 21 HA3 GLY 21 -7.297 3.812 16.678 138 H ARG 22 HN ARG 22 -8.918 6.215 15.961 139 HA ARG 22 HA ARG 22 -7.081 8.131 14.805 140 1HB ARG 22 HB2 ARG 22 -9.938 8.502 15.717 141 2HB ARG 22 HB3 ARG 22 -8.894 9.670 14.889 142 1HG ARG 22 HG2 ARG 22 -8.621 7.944 13.006 143 2HG ARG 22 HG3 ARG 22 -9.946 7.067 13.778 144 1HD ARG 22 HD2 ARG 22 -10.982 8.356 12.121 145 2HD ARG 22 HD3 ARG 22 -11.321 9.262 13.585 146 HE ARG 22 HNE ARG 22 -9.450 9.927 11.333 147 1HH1 ARG 22 HN21 ARG 22 -10.498 10.983 14.557 148 2HH1 ARG 22 HN22 ARG 22 -9.651 12.493 14.350 149 1HH2 ARG 22 HN11 ARG 22 -8.907 12.068 10.994 150 2HH2 ARG 22 HN12 ARG 22 -8.895 13.154 12.348 151 H ARG 23 HN ARG 23 -6.696 7.044 17.725 152 HA ARG 23 HA ARG 23 -6.392 9.388 19.315 153 1HB ARG 23 HB2 ARG 23 -6.017 7.092 20.127 154 2HB ARG 23 HB3 ARG 23 -4.678 6.898 18.984 155 1HG ARG 23 HG2 ARG 23 -3.416 8.703 20.215 156 2HG ARG 23 HG3 ARG 23 -4.775 8.848 21.341 157 1HD ARG 23 HD2 ARG 23 -2.942 7.458 22.245 158 2HD ARG 23 HD3 ARG 23 -4.428 6.509 22.044 159 HE ARG 23 HNE ARG 23 -2.674 6.355 19.709 160 1HH1 ARG 23 HN11 ARG 23 -2.440 5.261 22.986 161 2HH1 ARG 23 HN12 ARG 23 -2.232 3.588 22.597 162 1HH2 ARG 23 HN22 ARG 23 -1.799 4.407 19.214 163 2HH2 ARG 23 HN21 ARG 23 -1.504 3.195 20.451 164 H GLY 24 HN GLY 24 -4.663 8.313 16.377 165 1HA GLY 24 HA2 GLY 24 -3.069 9.444 15.152 166 2HA GLY 24 HA3 GLY 24 -3.263 10.870 16.181 167 H LYS 25 HN LYS 25 -2.430 7.724 17.558 168 HA LYS 25 HA LYS 25 0.349 8.232 17.300 169 1HB LYS 25 HB2 LYS 25 -0.021 7.360 20.106 170 2HB LYS 25 HB3 LYS 25 1.161 8.390 19.345 171 1HG LYS 25 HG2 LYS 25 -0.638 10.210 19.191 172 2HG LYS 25 HG3 LYS 25 -1.195 9.414 20.668 173 1HD LYS 25 HD2 LYS 25 1.735 10.250 20.112 174 2HD LYS 25 HD3 LYS 25 0.528 11.268 20.796 175 1HE LYS 25 HE2 LYS 25 1.907 10.347 22.583 176 2HE LYS 25 HE3 LYS 25 0.257 9.727 22.752 177 1HZ LYS 25 HNZ2 LYS 25 2.479 8.184 21.512 178 2HZ LYS 25 HNZ3 LYS 25 1.963 8.017 23.052 179 3HZ LYS 25 HNZ1 LYS 25 0.955 7.670 21.862 180 H CYS 26 HN CYS 26 1.326 6.326 17.388 181 HA CYS 26 HA CYS 26 -0.198 4.522 15.800 182 1HB CYS 26 HB2 CYS 26 2.818 3.738 16.567 183 2HB CYS 26 HB3 CYS 26 1.666 2.642 16.626 184 1H NH2 27 HN11 CYS 26 -1.604 2.789 16.311 185 2H NH2 27 HN12 CYS 26 -1.636 2.026 17.883 No H/Q in entry = 185 Start of MODEL 5 Raw file had 192 H/Q atoms Start of MODEL 5 1 1H CYS 1 HN2 CYS 1 9.052 -0.757 9.890 2 2H CYS 1 HN1 CYS 1 8.461 -0.991 8.348 3 3H CYS 1 HN3 CYS 1 8.922 0.517 8.879 4 HA CYS 1 HA CYS 1 6.616 0.533 8.994 5 1HB CYS 1 HB2 CYS 1 5.418 -1.180 10.403 6 2HB CYS 1 HB3 CYS 1 6.081 -1.756 8.972 7 H LYS 2 HN LYS 2 5.373 1.119 10.951 8 HA LYS 2 HA LYS 2 7.172 2.346 12.943 9 1HB LYS 2 HB3 LYS 2 5.008 3.272 11.578 10 2HB LYS 2 HB2 LYS 2 4.189 2.636 12.970 11 1HG LYS 2 HG2 LYS 2 4.530 4.942 13.247 12 2HG LYS 2 HG3 LYS 2 5.485 4.111 14.466 13 1HD LYS 2 HD2 LYS 2 7.532 4.561 13.390 14 2HD LYS 2 HD3 LYS 2 6.798 4.695 11.790 15 1HE LYS 2 HE2 LYS 2 6.185 6.716 13.988 16 2HE LYS 2 HE3 LYS 2 7.583 6.906 12.916 17 1HZ LYS 2 HNZ3 LYS 2 5.000 6.411 11.670 18 2HZ LYS 2 HNZ1 LYS 2 5.245 7.882 12.348 19 3HZ LYS 2 HNZ2 LYS 2 6.286 7.302 11.168 20 H GLY 3 HN GLY 3 6.124 2.478 15.188 21 1HA GLY 3 HA2 GLY 3 4.744 0.151 16.045 22 2HA GLY 3 HA3 GLY 3 6.300 0.118 16.875 23 H LYS 4 HN LYS 4 4.979 0.424 18.851 24 HA LYS 4 HA LYS 4 2.637 1.925 18.540 25 1HB LYS 4 HB2 LYS 4 2.694 -0.137 20.025 26 2HB LYS 4 HB3 LYS 4 3.725 0.741 21.179 27 1HG LYS 4 HG2 LYS 4 1.954 2.098 21.889 28 2HG LYS 4 HG3 LYS 4 0.917 1.631 20.506 29 1HD LYS 4 HD2 LYS 4 0.613 -0.579 21.329 30 2HD LYS 4 HD3 LYS 4 1.935 -0.420 22.497 31 1HE LYS 4 HE2 LYS 4 -0.323 -0.317 23.564 32 2HE LYS 4 HE3 LYS 4 0.695 1.098 23.879 33 1HZ LYS 4 HNZ1 LYS 4 -1.472 1.045 21.858 34 2HZ LYS 4 HNZ2 LYS 4 -1.511 1.778 23.346 35 3HZ LYS 4 HNZ3 LYS 4 -0.487 2.294 22.224 36 H GLY 5 HN GLY 5 1.660 3.577 19.362 37 1HA GLY 5 HA2 GLY 5 1.310 5.670 19.608 38 2HA GLY 5 HA3 GLY 5 2.055 5.652 21.143 39 H ALA 6 HN ALA 6 4.119 5.005 18.333 40 HA ALA 6 HA ALA 6 5.382 7.572 18.288 41 1HB ALA 6 HB1 ALA 6 6.291 5.371 17.468 42 2HB ALA 6 HB2 ALA 6 5.076 5.413 16.176 43 3HB ALA 6 HB3 ALA 6 6.371 6.638 16.227 44 HA PRO 7 HA PRO 7 2.359 9.839 15.943 45 1HB PRO 7 HB2 PRO 7 3.864 11.394 14.231 46 2HB PRO 7 HB3 PRO 7 3.610 11.704 15.972 47 1HG PRO 7 HG2 PRO 7 5.976 10.383 14.651 48 2HG PRO 7 HG3 PRO 7 5.929 11.583 15.983 49 1HD PRO 7 HD3 PRO 7 6.279 8.905 16.415 50 2HD PRO 7 HD2 PRO 7 5.411 9.936 17.583 51 H CYS 8 HN CYS 8 1.093 9.092 14.262 52 HA CYS 8 HA CYS 8 2.265 7.234 12.237 53 1HB CYS 8 HB2 CYS 8 0.253 5.920 12.570 54 2HB CYS 8 HB3 CYS 8 0.619 6.468 14.201 55 H ARG 9 HN ARG 9 1.019 6.866 10.455 56 HA ARG 9 HA ARG 9 0.157 9.369 9.125 57 1HB ARG 9 HB2 ARG 9 1.643 6.893 8.136 58 2HB ARG 9 HB3 ARG 9 1.367 8.450 7.351 59 1HG ARG 9 HG2 ARG 9 2.545 9.557 9.369 60 2HG ARG 9 HG3 ARG 9 3.100 7.958 9.800 61 1HD ARG 9 HD2 ARG 9 3.634 9.043 7.013 62 2HD ARG 9 HD3 ARG 9 4.683 9.331 8.412 63 HE ARG 9 HNE ARG 9 3.910 6.507 7.959 64 1HH1 ARG 9 HN21 ARG 9 6.559 8.856 7.524 65 2HH1 ARG 9 HN22 ARG 9 7.688 7.733 8.254 66 1HH2 ARG 9 HN11 ARG 9 5.360 5.128 8.497 67 2HH2 ARG 9 HN12 ARG 9 7.061 5.566 8.706 68 H LYS 10 HN LYS 10 -1.892 8.773 10.176 69 HA LYS 10 HA LYS 10 -2.739 6.217 10.971 70 1HB LYS 10 HB2 LYS 10 -3.682 8.639 11.406 71 2HB LYS 10 HB3 LYS 10 -4.734 8.297 10.037 72 1HG LYS 10 HG2 LYS 10 -5.351 6.125 11.373 73 2HG LYS 10 HG3 LYS 10 -4.572 6.956 12.757 74 1HD LYS 10 HD2 LYS 10 -6.010 8.948 12.336 75 2HD LYS 10 HD3 LYS 10 -6.869 8.054 11.074 76 1HE LYS 10 HE2 LYS 10 -6.691 7.326 14.029 77 2HE LYS 10 HE3 LYS 10 -8.106 7.997 13.194 78 1HZ LYS 10 HNZ3 LYS 10 -8.111 5.988 11.818 79 2HZ LYS 10 HNZ1 LYS 10 -6.932 5.313 12.812 80 3HZ LYS 10 HNZ2 LYS 10 -8.416 5.669 13.367 81 H THR 11 HN THR 11 -4.228 7.550 8.269 82 HA THR 11 HA THR 11 -5.616 5.260 7.506 83 HB THR 11 HB THR 11 -5.684 6.442 5.181 84 HG1 THR 11 HOG THR 11 -3.736 7.644 5.517 85 1HG2 THR 11 HG2 THR 11 -6.486 7.954 7.717 86 2HG2 THR 11 HG3 THR 11 -7.122 8.239 6.086 87 3HG2 THR 11 HG1 THR 11 -7.446 6.700 6.904 88 H MET 12 HN MET 12 -2.201 6.000 6.705 89 HA MET 12 HA MET 12 -2.243 3.877 4.675 90 1HB MET 12 HB2 MET 12 0.290 5.339 5.747 91 2HB MET 12 HB3 MET 12 0.173 4.462 4.275 92 1HG MET 12 HG2 MET 12 0.223 6.838 3.720 93 2HG MET 12 HG3 MET 12 -1.429 6.351 3.414 94 1HE MET 12 HE2 MET 12 -2.189 8.811 3.261 95 2HE MET 12 HE3 MET 12 -1.741 10.067 4.438 96 3HE MET 12 HE1 MET 12 -0.485 9.305 3.434 97 H TYR 13 HN TYR 13 -2.783 3.113 7.542 98 HA TYR 13 HA TYR 13 -2.042 1.361 9.072 99 1HB TYR 13 HB2 TYR 13 -2.114 0.376 6.411 100 2HB TYR 13 HB3 TYR 13 -1.049 -0.434 7.580 101 HD1 TYR 13 HD1 TYR 13 -4.310 1.199 7.516 102 HD2 TYR 13 HD2 TYR 13 -2.165 -2.248 8.889 103 HE1 TYR 13 HE1 TYR 13 -6.294 0.516 8.897 104 HE2 TYR 13 HE2 TYR 13 -4.094 -2.947 10.215 105 HH TYR 13 HOH TYR 13 -7.065 -0.996 10.486 106 H ASP 14 HN ASP 14 -0.409 3.390 9.515 107 HA ASP 14 HA ASP 14 2.342 2.982 8.737 108 1HB ASP 14 HB2 ASP 14 1.144 5.035 9.683 109 2HB ASP 14 HB3 ASP 14 1.695 4.349 11.247 110 H CYS 15 HN CYS 15 0.530 1.516 11.255 111 HA CYS 15 HA CYS 15 2.808 0.835 12.892 112 1HB CYS 15 HB2 CYS 15 0.243 -0.570 13.131 113 2HB CYS 15 HB3 CYS 15 1.127 -0.150 14.482 114 H CYS 16 HN CYS 16 3.762 -1.075 13.001 115 HA CYS 16 HA CYS 16 3.841 -2.741 10.748 116 1HB CYS 16 HB2 CYS 16 5.193 -2.765 13.382 117 2HB CYS 16 HB3 CYS 16 4.672 -4.340 13.064 118 H SER 17 HN SER 17 2.006 -3.127 13.735 119 HA SER 17 HA SER 17 0.469 -5.509 12.853 120 1HB SER 17 HB2 SER 17 0.522 -6.195 15.165 121 2HB SER 17 HB3 SER 17 2.137 -6.163 14.437 122 HG SER 17 HOG SER 17 2.222 -5.129 16.442 123 H GLY 18 HN GLY 18 0.003 -4.019 15.635 124 1HA GLY 18 HA2 GLY 18 -2.809 -3.672 15.155 125 2HA GLY 18 HA3 GLY 18 -2.063 -3.151 16.656 126 H SER 19 HN SER 19 -3.876 -1.553 14.799 127 HA SER 19 HA SER 19 -2.015 0.217 13.343 128 1HB SER 19 HB2 SER 19 -4.433 0.400 12.057 129 2HB SER 19 HB3 SER 19 -3.341 -0.985 11.922 130 HG SER 19 HOG SER 19 -5.517 -1.550 12.339 131 H CYS 20 HN CYS 20 -2.556 2.512 12.994 132 HA CYS 20 HA CYS 20 -2.939 3.864 15.396 133 1HB CYS 20 HB2 CYS 20 -1.712 4.530 13.232 134 2HB CYS 20 HB3 CYS 20 -3.283 5.074 12.676 135 H GLY 21 HN GLY 21 -4.796 3.192 16.345 136 1HA GLY 21 HA2 GLY 21 -7.453 3.624 15.270 137 2HA GLY 21 HA3 GLY 21 -7.000 3.425 16.995 138 H ARG 22 HN ARG 22 -9.079 5.454 16.941 139 HA ARG 22 HA ARG 22 -8.310 7.799 15.614 140 1HB ARG 22 HB2 ARG 22 -10.567 6.970 17.419 141 2HB ARG 22 HB3 ARG 22 -10.240 8.689 17.223 142 1HG ARG 22 HG2 ARG 22 -11.836 8.196 15.575 143 2HG ARG 22 HG3 ARG 22 -10.301 8.452 14.748 144 1HD ARG 22 HD2 ARG 22 -10.093 5.831 14.869 145 2HD ARG 22 HD3 ARG 22 -11.816 5.868 15.250 146 HE ARG 22 HNE ARG 22 -10.889 7.330 12.822 147 1HH1 ARG 22 HN21 ARG 22 -11.561 4.096 13.782 148 2HH1 ARG 22 HN22 ARG 22 -12.603 3.685 12.478 149 1HH2 ARG 22 HN12 ARG 22 -11.592 6.639 10.833 150 2HH2 ARG 22 HN11 ARG 22 -12.488 5.164 10.620 151 H ARG 23 HN ARG 23 -7.164 6.720 18.653 152 HA ARG 23 HA ARG 23 -6.663 9.213 19.878 153 1HB ARG 23 HB2 ARG 23 -5.119 8.071 21.207 154 2HB ARG 23 HB3 ARG 23 -6.346 6.874 20.806 155 1HG ARG 23 HG2 ARG 23 -4.750 6.115 18.888 156 2HG ARG 23 HG3 ARG 23 -3.538 7.161 19.666 157 1HD ARG 23 HD2 ARG 23 -4.069 5.884 21.836 158 2HD ARG 23 HD3 ARG 23 -4.898 4.712 20.819 159 HE ARG 23 HNE ARG 23 -2.873 4.071 19.774 160 1HH1 ARG 23 HN11 ARG 23 -2.222 6.435 22.419 161 2HH1 ARG 23 HN12 ARG 23 -0.735 5.604 22.806 162 1HH2 ARG 23 HN22 ARG 23 -0.681 3.584 19.937 163 2HH2 ARG 23 HN21 ARG 23 0.230 4.247 21.296 164 H GLY 24 HN GLY 24 -5.288 7.891 16.930 165 1HA GLY 24 HA2 GLY 24 -4.095 9.000 15.331 166 2HA GLY 24 HA3 GLY 24 -4.115 10.478 16.313 167 H LYS 25 HN LYS 25 -2.762 7.387 17.431 168 HA LYS 25 HA LYS 25 -0.021 8.218 16.981 169 1HB LYS 25 HB2 LYS 25 -0.360 7.405 19.791 170 2HB LYS 25 HB3 LYS 25 0.790 8.509 19.061 171 1HG LYS 25 HG2 LYS 25 -0.825 10.240 18.592 172 2HG LYS 25 HG3 LYS 25 -2.048 9.257 19.470 173 1HD LYS 25 HD2 LYS 25 -0.590 9.298 21.408 174 2HD LYS 25 HD3 LYS 25 0.515 10.416 20.587 175 1HE LYS 25 HE2 LYS 25 -1.067 11.690 22.045 176 2HE LYS 25 HE3 LYS 25 -1.248 12.117 20.336 177 1HZ LYS 25 HNZ1 LYS 25 -3.237 10.655 20.283 178 2HZ LYS 25 HNZ2 LYS 25 -3.001 10.319 21.866 179 3HZ LYS 25 HNZ3 LYS 25 -3.374 11.838 21.414 180 H CYS 26 HN CYS 26 1.133 6.312 17.146 181 HA CYS 26 HA CYS 26 -0.314 4.524 15.488 182 1HB CYS 26 HB2 CYS 26 2.674 3.780 16.356 183 2HB CYS 26 HB3 CYS 26 1.554 2.725 16.223 184 1H NH2 27 HN11 CYS 26 -1.679 1.915 17.605 185 2H NH2 27 HN12 CYS 26 -1.629 2.536 15.966 No H/Q in entry = 185 Start of MODEL 6 Raw file had 192 H/Q atoms Start of MODEL 6 1 1H CYS 1 HN3 CYS 1 9.247 0.467 8.469 2 2H CYS 1 HN1 CYS 1 9.637 -0.949 9.214 3 3H CYS 1 HN2 CYS 1 8.655 -0.968 7.876 4 HA CYS 1 HA CYS 1 6.928 0.170 9.074 5 1HB CYS 1 HB2 CYS 1 6.091 -1.323 10.455 6 2HB CYS 1 HB3 CYS 1 6.890 -2.199 9.216 7 H LYS 2 HN LYS 2 7.616 -0.376 11.915 8 HA LYS 2 HA LYS 2 8.106 2.363 12.923 9 1HB LYS 2 HB2 LYS 2 5.423 1.732 11.947 10 2HB LYS 2 HB3 LYS 2 5.404 1.041 13.397 11 1HG LYS 2 HG2 LYS 2 4.425 3.311 13.400 12 2HG LYS 2 HG3 LYS 2 5.916 3.552 14.319 13 1HD LYS 2 HD2 LYS 2 7.110 3.936 12.093 14 2HD LYS 2 HD3 LYS 2 5.564 3.880 11.307 15 1HE LYS 2 HE2 LYS 2 6.341 5.844 13.569 16 2HE LYS 2 HE3 LYS 2 6.569 6.231 11.871 17 1HZ LYS 2 HNZ2 LYS 2 3.861 5.573 12.827 18 2HZ LYS 2 HNZ3 LYS 2 4.469 7.139 12.884 19 3HZ LYS 2 HNZ1 LYS 2 4.315 6.283 11.492 20 H GLY 3 HN GLY 3 6.892 2.329 15.137 21 1HA GLY 3 HA2 GLY 3 6.211 -0.252 15.974 22 2HA GLY 3 HA3 GLY 3 7.444 0.169 17.096 23 H LYS 4 HN LYS 4 5.561 0.016 18.733 24 HA LYS 4 HA LYS 4 3.167 1.270 18.289 25 1HB LYS 4 HB2 LYS 4 4.324 0.207 20.970 26 2HB LYS 4 HB3 LYS 4 2.694 0.432 20.591 27 1HG LYS 4 HG2 LYS 4 3.992 -1.352 18.588 28 2HG LYS 4 HG3 LYS 4 3.995 -1.919 20.248 29 1HD LYS 4 HD2 LYS 4 2.065 -2.755 19.022 30 2HD LYS 4 HD3 LYS 4 1.608 -1.795 20.428 31 1HE LYS 4 HE2 LYS 4 0.142 -1.352 18.496 32 2HE LYS 4 HE3 LYS 4 0.990 0.101 19.029 33 1HZ LYS 4 HNZ2 LYS 4 2.569 -0.306 17.154 34 2HZ LYS 4 HNZ3 LYS 4 1.694 -1.541 16.634 35 3HZ LYS 4 HNZ1 LYS 4 1.038 -0.089 16.616 36 H GLY 5 HN GLY 5 2.070 2.641 19.828 37 1HA GLY 5 HA2 GLY 5 1.445 4.728 20.000 38 2HA GLY 5 HA3 GLY 5 2.495 4.880 21.331 39 H ALA 6 HN ALA 6 3.593 4.345 17.849 40 HA ALA 6 HA ALA 6 5.213 6.731 18.078 41 1HB ALA 6 HB3 ALA 6 4.431 4.841 15.817 42 2HB ALA 6 HB1 ALA 6 5.666 6.129 15.709 43 3HB ALA 6 HB2 ALA 6 5.909 4.750 16.814 44 HA PRO 7 HA PRO 7 1.789 9.294 16.632 45 1HB PRO 7 HB2 PRO 7 3.153 11.178 15.134 46 2HB PRO 7 HB3 PRO 7 2.926 11.220 16.906 47 1HG PRO 7 HG2 PRO 7 5.341 10.343 15.358 48 2HG PRO 7 HG3 PRO 7 5.239 11.221 16.916 49 1HD PRO 7 HD3 PRO 7 5.762 8.520 16.639 50 2HD PRO 7 HD2 PRO 7 5.034 9.204 18.122 51 H CYS 8 HN CYS 8 0.580 9.011 14.706 52 HA CYS 8 HA CYS 8 1.794 7.701 12.329 53 1HB CYS 8 HB2 CYS 8 0.344 5.752 12.720 54 2HB CYS 8 HB3 CYS 8 1.443 5.976 14.060 55 H ARG 9 HN ARG 9 0.266 7.230 10.742 56 HA ARG 9 HA ARG 9 -1.359 9.673 10.332 57 1HB ARG 9 HB2 ARG 9 0.306 8.138 8.316 58 2HB ARG 9 HB3 ARG 9 -0.325 9.781 8.225 59 1HG ARG 9 HG2 ARG 9 1.195 10.562 9.959 60 2HG ARG 9 HG3 ARG 9 1.856 8.957 10.189 61 1HD ARG 9 HD2 ARG 9 2.083 9.601 7.358 62 2HD ARG 9 HD3 ARG 9 2.723 10.915 8.339 63 HE ARG 9 HNE ARG 9 4.429 9.602 9.150 64 1HH1 ARG 9 HN12 ARG 9 2.000 7.381 7.799 65 2HH1 ARG 9 HN11 ARG 9 2.855 6.047 8.581 66 1HH2 ARG 9 HN21 ARG 9 5.603 7.733 9.554 67 2HH2 ARG 9 HN22 ARG 9 4.776 6.209 9.357 68 H LYS 10 HN LYS 10 -3.560 8.993 9.655 69 HA LYS 10 HA LYS 10 -3.768 6.048 10.274 70 1HB LYS 10 HB2 LYS 10 -6.041 8.058 10.148 71 2HB LYS 10 HB3 LYS 10 -6.092 6.418 10.772 72 1HG LYS 10 HG2 LYS 10 -6.378 8.003 12.457 73 2HG LYS 10 HG3 LYS 10 -4.915 7.176 12.911 74 1HD LYS 10 HD2 LYS 10 -3.534 8.921 12.049 75 2HD LYS 10 HD3 LYS 10 -4.951 9.802 11.422 76 1HE LYS 10 HE2 LYS 10 -4.516 9.017 14.350 77 2HE LYS 10 HE3 LYS 10 -4.050 10.615 13.713 78 1HZ LYS 10 HNZ3 LYS 10 -6.802 9.558 13.667 79 2HZ LYS 10 HNZ1 LYS 10 -6.253 10.477 14.872 80 3HZ LYS 10 HNZ2 LYS 10 -6.395 11.048 13.307 81 H THR 11 HN THR 11 -2.844 6.530 7.615 82 HA THR 11 HA THR 11 -5.276 5.869 5.979 83 HB THR 11 HB THR 11 -3.860 6.746 4.107 84 HG1 THR 11 HOG THR 11 -2.016 7.980 4.776 85 1HG2 THR 11 HG1 THR 11 -5.537 8.190 5.249 86 2HG2 THR 11 HG2 THR 11 -4.285 8.751 6.374 87 3HG2 THR 11 HG3 THR 11 -4.152 9.115 4.643 88 H MET 12 HN MET 12 -1.972 5.351 4.990 89 HA MET 12 HA MET 12 -2.744 2.642 4.302 90 1HB MET 12 HB2 MET 12 0.121 3.851 4.053 91 2HB MET 12 HB3 MET 12 -0.421 2.407 3.296 92 1HG MET 12 HG2 MET 12 -0.250 4.246 1.668 93 2HG MET 12 HG3 MET 12 -1.920 3.733 1.764 94 1HE MET 12 HE3 MET 12 -2.731 5.780 0.431 95 2HE MET 12 HE1 MET 12 -2.220 7.451 0.766 96 3HE MET 12 HE2 MET 12 -1.029 6.258 0.194 97 H TYR 13 HN TYR 13 -2.820 2.953 7.068 98 HA TYR 13 HA TYR 13 -2.455 1.518 8.974 99 1HB TYR 13 HB2 TYR 13 -2.265 -0.181 6.703 100 2HB TYR 13 HB3 TYR 13 -1.632 -0.683 8.294 101 HD1 TYR 13 HD1 TYR 13 -4.417 1.207 6.939 102 HD2 TYR 13 HD2 TYR 13 -3.354 -1.809 9.780 103 HE1 TYR 13 HE1 TYR 13 -6.669 1.440 7.987 104 HE2 TYR 13 HE2 TYR 13 -5.637 -1.808 10.647 105 HH TYR 13 HOH TYR 13 -7.742 -0.841 10.562 106 H ASP 14 HN ASP 14 -0.671 3.354 9.197 107 HA ASP 14 HA ASP 14 2.114 3.163 8.583 108 1HB ASP 14 HB2 ASP 14 1.062 5.167 9.301 109 2HB ASP 14 HB3 ASP 14 0.469 4.353 10.722 110 H CYS 15 HN CYS 15 0.493 1.285 10.967 111 HA CYS 15 HA CYS 15 2.772 1.255 12.789 112 1HB CYS 15 HB3 CYS 15 0.226 -0.397 13.077 113 2HB CYS 15 HB2 CYS 15 1.481 0.066 14.247 114 H CYS 16 HN CYS 16 4.363 -0.657 13.041 115 HA CYS 16 HA CYS 16 4.405 -2.611 11.005 116 1HB CYS 16 HB2 CYS 16 5.728 -2.378 13.705 117 2HB CYS 16 HB3 CYS 16 5.167 -3.914 13.477 118 H SER 17 HN SER 17 2.513 -2.640 14.128 119 HA SER 17 HA SER 17 0.553 -3.982 12.607 120 1HB SER 17 HB2 SER 17 0.164 -5.742 14.502 121 2HB SER 17 HB3 SER 17 1.388 -6.043 13.293 122 HG SER 17 HOG SER 17 2.918 -5.136 14.851 123 H GLY 18 HN GLY 18 -1.238 -4.092 14.263 124 1HA GLY 18 HA2 GLY 18 -2.718 -3.060 15.901 125 2HA GLY 18 HA3 GLY 18 -1.402 -1.949 16.341 126 H SER 19 HN SER 19 -3.312 -0.307 15.886 127 HA SER 19 HA SER 19 -2.988 0.553 13.044 128 1HB SER 19 HB2 SER 19 -5.663 0.866 13.175 129 2HB SER 19 HB3 SER 19 -4.905 -0.665 12.735 130 HG SER 19 HOG SER 19 -6.558 -0.877 14.347 131 H CYS 20 HN CYS 20 -3.373 2.805 12.698 132 HA CYS 20 HA CYS 20 -3.229 4.541 15.023 133 1HB CYS 20 HB2 CYS 20 -2.204 4.736 12.503 134 2HB CYS 20 HB3 CYS 20 -3.785 5.380 12.202 135 H GLY 21 HN GLY 21 -5.209 3.906 16.082 136 1HA GLY 21 HA2 GLY 21 -7.697 3.597 14.547 137 2HA GLY 21 HA3 GLY 21 -7.518 3.483 16.294 138 H ARG 22 HN ARG 22 -6.571 6.217 16.566 139 HA ARG 22 HA ARG 22 -8.552 8.086 15.603 140 1HB ARG 22 HB2 ARG 22 -8.955 6.992 18.428 141 2HB ARG 22 HB3 ARG 22 -9.481 8.600 17.952 142 1HG ARG 22 HG2 ARG 22 -10.529 5.955 16.890 143 2HG ARG 22 HG3 ARG 22 -11.268 7.023 18.073 144 1HD ARG 22 HD2 ARG 22 -12.464 7.535 16.159 145 2HD ARG 22 HD3 ARG 22 -11.280 8.852 16.259 146 HE ARG 22 HNE ARG 22 -10.536 6.424 14.751 147 1HH1 ARG 22 HN12 ARG 22 -11.617 9.792 14.287 148 2HH1 ARG 22 HN11 ARG 22 -10.427 10.031 13.023 149 1HH2 ARG 22 HN22 ARG 22 -9.202 6.739 13.145 150 2HH2 ARG 22 HN21 ARG 22 -9.172 8.258 12.245 151 H ARG 23 HN ARG 23 -6.611 7.585 18.581 152 HA ARG 23 HA ARG 23 -6.440 10.264 19.242 153 1HB ARG 23 HB2 ARG 23 -4.840 9.419 20.928 154 2HB ARG 23 HB3 ARG 23 -6.304 8.436 20.822 155 1HG ARG 23 HG2 ARG 23 -5.109 6.714 19.472 156 2HG ARG 23 HG3 ARG 23 -3.685 7.751 19.415 157 1HD ARG 23 HD2 ARG 23 -3.640 7.674 21.915 158 2HD ARG 23 HD3 ARG 23 -4.889 6.417 21.873 159 HE ARG 23 HNE ARG 23 -2.851 5.624 20.076 160 1HH1 ARG 23 HN11 ARG 23 -2.895 6.527 23.532 161 2HH1 ARG 23 HN12 ARG 23 -1.304 5.881 23.773 162 1HH2 ARG 23 HN22 ARG 23 -0.994 4.306 20.645 163 2HH2 ARG 23 HN21 ARG 23 -0.191 4.828 22.116 164 H GLY 24 HN GLY 24 -4.623 8.857 16.742 165 1HA GLY 24 HA2 GLY 24 -2.824 9.784 15.493 166 2HA GLY 24 HA3 GLY 24 -2.773 11.150 16.596 167 H LYS 25 HN LYS 25 -2.451 7.653 17.384 168 HA LYS 25 HA LYS 25 0.236 7.701 17.146 169 1HB LYS 25 HB2 LYS 25 0.241 6.878 19.975 170 2HB LYS 25 HB3 LYS 25 1.425 7.612 19.038 171 1HG LYS 25 HG2 LYS 25 1.046 9.049 20.794 172 2HG LYS 25 HG3 LYS 25 0.753 9.852 19.258 173 1HD LYS 25 HD2 LYS 25 -1.410 10.306 19.765 174 2HD LYS 25 HD3 LYS 25 -1.691 8.658 20.307 175 1HE LYS 25 HE2 LYS 25 -0.389 10.909 21.948 176 2HE LYS 25 HE3 LYS 25 -2.085 10.417 22.057 177 1HZ LYS 25 HNZ3 LYS 25 -1.347 8.243 22.794 178 2HZ LYS 25 HNZ1 LYS 25 0.208 8.698 22.837 179 3HZ LYS 25 HNZ2 LYS 25 -0.953 9.386 23.804 180 H CYS 26 HN CYS 26 0.701 5.624 16.967 181 HA CYS 26 HA CYS 26 -1.169 3.823 16.336 182 1HB CYS 26 HB2 CYS 26 1.613 2.681 16.445 183 2HB CYS 26 HB3 CYS 26 0.613 1.852 17.483 184 1H NH2 27 HN11 CYS 26 -2.989 2.255 18.907 185 2H NH2 27 HN12 CYS 26 -2.872 2.644 17.205 No H/Q in entry = 185 Start of MODEL 7 Raw file had 192 H/Q atoms Start of MODEL 7 1 1H CYS 1 HN1 CYS 1 10.137 -2.590 11.163 2 2H CYS 1 HN3 CYS 1 9.886 -3.939 12.106 3 3H CYS 1 HN2 CYS 1 9.323 -3.792 10.529 4 HA CYS 1 HA CYS 1 7.878 -2.011 11.081 5 1HB CYS 1 HB2 CYS 1 6.121 -3.011 11.888 6 2HB CYS 1 HB3 CYS 1 7.052 -4.321 11.284 7 H LYS 2 HN LYS 2 6.945 -2.106 13.838 8 HA LYS 2 HA LYS 2 8.157 0.563 14.419 9 1HB LYS 2 HB2 LYS 2 5.915 0.064 12.798 10 2HB LYS 2 HB3 LYS 2 5.195 -0.199 14.268 11 1HG LYS 2 HG2 LYS 2 4.788 2.033 13.252 12 2HG LYS 2 HG3 LYS 2 5.780 2.450 14.632 13 1HD LYS 2 HD2 LYS 2 7.817 2.334 13.232 14 2HD LYS 2 HD3 LYS 2 6.889 1.737 11.869 15 1HE LYS 2 HE2 LYS 2 6.631 4.533 13.108 16 2HE LYS 2 HE3 LYS 2 7.419 4.113 11.577 17 1HZ LYS 2 HNZ2 LYS 2 5.105 3.196 10.952 18 2HZ LYS 2 HNZ3 LYS 2 4.523 4.043 12.182 19 3HZ LYS 2 HNZ1 LYS 2 5.226 4.834 10.992 20 H GLY 3 HN GLY 3 6.479 1.514 15.980 21 1HA GLY 3 HA2 GLY 3 4.431 0.253 16.897 22 2HA GLY 3 HA3 GLY 3 5.445 -0.432 18.092 23 H LYS 4 HN LYS 4 4.576 0.786 19.901 24 HA LYS 4 HA LYS 4 2.768 2.419 19.439 25 1HB LYS 4 HB2 LYS 4 4.397 2.335 22.081 26 2HB LYS 4 HB3 LYS 4 2.717 2.754 21.957 27 1HG LYS 4 HG2 LYS 4 3.750 -0.048 21.421 28 2HG LYS 4 HG3 LYS 4 3.017 0.571 22.890 29 1HD LYS 4 HD2 LYS 4 0.956 1.200 21.577 30 2HD LYS 4 HD3 LYS 4 1.630 0.339 20.183 31 1HE LYS 4 HE2 LYS 4 1.740 -1.752 21.587 32 2HE LYS 4 HE3 LYS 4 1.071 -0.834 22.957 33 1HZ LYS 4 HNZ1 LYS 4 -0.870 -0.389 21.580 34 2HZ LYS 4 HNZ2 LYS 4 -0.336 -1.328 20.416 35 3HZ LYS 4 HNZ3 LYS 4 -0.707 -1.978 21.903 36 H GLY 5 HN GLY 5 1.897 4.230 19.731 37 1HA GLY 5 HA2 GLY 5 1.516 6.292 19.424 38 2HA GLY 5 HA3 GLY 5 2.391 6.665 20.854 39 H ALA 6 HN ALA 6 4.264 5.435 18.176 40 HA ALA 6 HA ALA 6 5.539 7.745 17.294 41 1HB ALA 6 HB1 ALA 6 6.029 5.435 16.544 42 2HB ALA 6 HB2 ALA 6 4.486 5.375 15.666 43 3HB ALA 6 HB3 ALA 6 5.764 6.488 15.132 44 HA PRO 7 HA PRO 7 2.178 10.166 15.389 45 1HB PRO 7 HB2 PRO 7 3.558 11.464 13.401 46 2HB PRO 7 HB3 PRO 7 3.526 11.949 15.121 47 1HG PRO 7 HG2 PRO 7 5.658 10.443 13.639 48 2HG PRO 7 HG3 PRO 7 5.811 11.706 14.898 49 1HD PRO 7 HD3 PRO 7 6.093 8.997 15.349 50 2HD PRO 7 HD2 PRO 7 5.555 10.127 16.624 51 H CYS 8 HN CYS 8 0.711 9.425 13.871 52 HA CYS 8 HA CYS 8 1.546 7.842 11.534 53 1HB CYS 8 HB2 CYS 8 0.229 5.993 12.138 54 2HB CYS 8 HB3 CYS 8 1.567 6.199 13.285 55 H ARG 9 HN ARG 9 -0.159 7.465 10.151 56 HA ARG 9 HA ARG 9 -1.801 9.925 10.070 57 1HB ARG 9 HB2 ARG 9 -0.019 8.493 8.085 58 2HB ARG 9 HB3 ARG 9 -0.995 9.918 7.711 59 1HG ARG 9 HG2 ARG 9 0.266 11.320 9.175 60 2HG ARG 9 HG3 ARG 9 0.980 10.008 10.034 61 1HD ARG 9 HD2 ARG 9 1.730 9.774 7.203 62 2HD ARG 9 HD3 ARG 9 2.148 11.339 7.889 63 HE ARG 9 HNE ARG 9 3.678 10.435 9.303 64 1HH1 ARG 9 HN12 ARG 9 1.961 7.629 7.867 65 2HH1 ARG 9 HN11 ARG 9 2.763 6.536 9.014 66 1HH2 ARG 9 HN21 ARG 9 4.510 8.883 10.784 67 2HH2 ARG 9 HN22 ARG 9 4.064 7.182 10.547 68 H LYS 10 HN LYS 10 -3.997 9.012 10.117 69 HA LYS 10 HA LYS 10 -3.912 6.153 10.387 70 1HB LYS 10 HB2 LYS 10 -6.537 7.632 10.173 71 2HB LYS 10 HB3 LYS 10 -6.191 6.105 10.975 72 1HG LYS 10 HG2 LYS 10 -6.342 7.456 12.784 73 2HG LYS 10 HG3 LYS 10 -4.627 7.578 12.608 74 1HD LYS 10 HD2 LYS 10 -5.594 9.689 10.960 75 2HD LYS 10 HD3 LYS 10 -6.820 9.477 12.170 76 1HE LYS 10 HE2 LYS 10 -5.536 11.109 13.131 77 2HE LYS 10 HE3 LYS 10 -4.936 9.674 13.949 78 1HZ LYS 10 HNZ1 LYS 10 -3.660 11.086 11.692 79 2HZ LYS 10 HNZ2 LYS 10 -3.265 11.235 13.257 80 3HZ LYS 10 HNZ3 LYS 10 -2.933 9.833 12.490 81 H THR 11 HN THR 11 -5.163 7.572 7.581 82 HA THR 11 HA THR 11 -5.774 5.019 6.373 83 HB THR 11 HB THR 11 -5.804 6.549 4.271 84 HG1 THR 11 HOG THR 11 -4.452 8.191 5.138 85 1HG2 THR 11 HG1 THR 11 -7.499 7.285 6.704 86 2HG2 THR 11 HG2 THR 11 -7.879 7.650 5.011 87 3HG2 THR 11 HG3 THR 11 -7.836 5.965 5.561 88 H MET 12 HN MET 12 -2.635 6.035 7.152 89 HA MET 12 HA MET 12 -1.570 4.882 4.590 90 1HB MET 12 HB2 MET 12 -0.342 7.180 6.279 91 2HB MET 12 HB3 MET 12 0.471 6.412 5.009 92 1HG MET 12 HG2 MET 12 -1.068 7.357 3.292 93 2HG MET 12 HG3 MET 12 -2.039 8.005 4.593 94 1HE MET 12 HE1 MET 12 -1.063 9.753 2.222 95 2HE MET 12 HE2 MET 12 -2.021 10.378 3.591 96 3HE MET 12 HE3 MET 12 -0.533 11.213 3.090 97 H TYR 13 HN TYR 13 -2.127 3.127 6.716 98 HA TYR 13 HA TYR 13 -1.089 0.994 7.039 99 1HB TYR 13 HB2 TYR 13 -0.107 2.003 4.536 100 2HB TYR 13 HB3 TYR 13 0.636 0.599 5.332 101 HD1 TYR 13 HD1 TYR 13 -2.674 1.947 4.808 102 HD2 TYR 13 HD2 TYR 13 -0.312 -1.609 4.575 103 HE1 TYR 13 HE1 TYR 13 -4.711 0.668 4.088 104 HE2 TYR 13 HE2 TYR 13 -2.253 -2.869 3.831 105 HH TYR 13 HOH TYR 13 -4.503 -2.835 3.329 106 H ASP 14 HN ASP 14 -0.181 2.692 9.001 107 HA ASP 14 HA ASP 14 2.722 3.166 8.729 108 1HB ASP 14 HB2 ASP 14 1.193 4.897 9.341 109 2HB ASP 14 HB3 ASP 14 0.727 3.971 10.784 110 H CYS 15 HN CYS 15 0.967 0.870 10.614 111 HA CYS 15 HA CYS 15 3.242 0.556 12.500 112 1HB CYS 15 HB2 CYS 15 0.406 -0.073 12.708 113 2HB CYS 15 HB3 CYS 15 1.221 -0.194 14.192 114 H CYS 16 HN CYS 16 3.582 -1.638 13.367 115 HA CYS 16 HA CYS 16 4.042 -3.661 11.557 116 1HB CYS 16 HB2 CYS 16 3.940 -3.436 14.492 117 2HB CYS 16 HB3 CYS 16 3.195 -4.859 14.125 118 H SER 17 HN SER 17 1.018 -3.068 12.995 119 HA SER 17 HA SER 17 -0.412 -5.551 12.312 120 1HB SER 17 HB2 SER 17 -0.422 -6.468 14.562 121 2HB SER 17 HB3 SER 17 1.173 -6.511 13.804 122 HG SER 17 HOG SER 17 1.325 -5.717 15.932 123 H GLY 18 HN GLY 18 -0.523 -4.009 15.144 124 1HA GLY 18 HA2 GLY 18 -3.355 -3.147 15.040 125 2HA GLY 18 HA3 GLY 18 -2.204 -2.711 16.330 126 H SER 19 HN SER 19 -3.779 -0.672 14.908 127 HA SER 19 HA SER 19 -1.803 0.552 12.945 128 1HB SER 19 HB2 SER 19 -3.462 0.232 11.262 129 2HB SER 19 HB3 SER 19 -4.019 -0.917 12.359 130 HG SER 19 HOG SER 19 -5.419 0.459 13.393 131 H CYS 20 HN CYS 20 -3.244 2.827 12.466 132 HA CYS 20 HA CYS 20 -2.484 4.289 14.836 133 1HB CYS 20 HB2 CYS 20 -2.084 4.866 12.322 134 2HB CYS 20 HB3 CYS 20 -3.796 5.394 12.333 135 H GLY 21 HN GLY 21 -4.250 3.003 15.878 136 1HA GLY 21 HA2 GLY 21 -6.955 4.326 15.749 137 2HA GLY 21 HA3 GLY 21 -6.477 2.752 16.459 138 H ARG 22 HN ARG 22 -7.777 3.976 18.661 139 HA ARG 22 HA ARG 22 -7.478 4.746 20.660 140 1HB ARG 22 HB2 ARG 22 -4.643 3.833 20.075 141 2HB ARG 22 HB3 ARG 22 -5.161 4.399 21.684 142 1HG ARG 22 HG2 ARG 22 -6.667 2.685 21.994 143 2HG ARG 22 HG3 ARG 22 -6.850 2.339 20.292 144 1HD ARG 22 HD2 ARG 22 -4.424 1.674 22.024 145 2HD ARG 22 HD3 ARG 22 -5.634 0.526 21.475 146 HE ARG 22 HNE ARG 22 -3.284 1.167 20.142 147 1HH1 ARG 22 HN22 ARG 22 -6.689 0.644 19.281 148 2HH1 ARG 22 HN21 ARG 22 -6.306 0.373 17.592 149 1HH2 ARG 22 HN12 ARG 22 -2.858 0.622 17.979 150 2HH2 ARG 22 HN11 ARG 22 -4.160 0.559 16.823 151 H ARG 23 HN ARG 23 -4.298 6.253 20.304 152 HA ARG 23 HA ARG 23 -5.648 8.855 20.634 153 1HB ARG 23 HB2 ARG 23 -3.313 9.658 20.993 154 2HB ARG 23 HB3 ARG 23 -3.878 8.479 22.159 155 1HG ARG 23 HG2 ARG 23 -2.393 7.473 19.731 156 2HG ARG 23 HG3 ARG 23 -1.471 8.307 20.986 157 1HD ARG 23 HD2 ARG 23 -1.660 6.669 22.503 158 2HD ARG 23 HD3 ARG 23 -3.319 6.260 22.067 159 HE ARG 23 HNE ARG 23 -1.571 5.401 19.944 160 1HH1 ARG 23 HN22 ARG 23 -2.559 4.651 23.288 161 2HH1 ARG 23 HN21 ARG 23 -2.181 2.955 23.139 162 1HH2 ARG 23 HN12 ARG 23 -0.825 3.137 19.915 163 2HH2 ARG 23 HN11 ARG 23 -1.364 2.082 21.177 164 H GLY 24 HN GLY 24 -5.156 7.157 17.814 165 1HA GLY 24 HA2 GLY 24 -4.750 7.878 15.617 166 2HA GLY 24 HA3 GLY 24 -4.835 9.549 16.185 167 H LYS 25 HN LYS 25 -2.615 7.021 17.268 168 HA LYS 25 HA LYS 25 -0.209 8.121 16.266 169 1HB LYS 25 HB2 LYS 25 -0.009 8.017 19.175 170 2HB LYS 25 HB3 LYS 25 1.001 8.890 18.081 171 1HG LYS 25 HG2 LYS 25 -1.768 9.834 18.703 172 2HG LYS 25 HG3 LYS 25 -0.311 10.353 19.556 173 1HD LYS 25 HD2 LYS 25 0.641 11.415 17.739 174 2HD LYS 25 HD3 LYS 25 -0.381 10.617 16.557 175 1HE LYS 25 HE2 LYS 25 -1.366 12.678 18.612 176 2HE LYS 25 HE3 LYS 25 -1.008 12.989 16.904 177 1HZ LYS 25 HNZ3 LYS 25 -2.692 11.299 16.365 178 2HZ LYS 25 HNZ1 LYS 25 -3.204 11.270 17.924 179 3HZ LYS 25 HNZ2 LYS 25 -3.299 12.636 16.991 180 H CYS 26 HN CYS 26 1.178 6.398 16.519 181 HA CYS 26 HA CYS 26 0.147 4.121 15.582 182 1HB CYS 26 HB3 CYS 26 1.910 2.697 16.883 183 2HB CYS 26 HB2 CYS 26 2.954 3.793 16.994 184 1H NH2 27 HN11 CYS 26 -1.443 2.053 17.947 185 2H NH2 27 HN12 CYS 26 -1.381 2.580 16.288 No H/Q in entry = 185 Start of MODEL 8 Raw file had 192 H/Q atoms Start of MODEL 8 1 1H CYS 1 HN2 CYS 1 8.706 -0.376 9.672 2 2H CYS 1 HN1 CYS 1 7.907 -0.459 8.198 3 3H CYS 1 HN3 CYS 1 8.434 0.981 8.797 4 HA CYS 1 HA CYS 1 6.242 0.954 9.063 5 1HB CYS 1 HB3 CYS 1 5.549 -0.915 11.021 6 2HB CYS 1 HB2 CYS 1 5.035 -0.790 9.391 7 H LYS 2 HN LYS 2 5.102 1.777 10.931 8 HA LYS 2 HA LYS 2 6.900 2.917 12.938 9 1HB LYS 2 HB3 LYS 2 4.477 3.645 11.689 10 2HB LYS 2 HB2 LYS 2 3.882 3.011 13.134 11 1HG LYS 2 HG2 LYS 2 4.117 5.348 13.398 12 2HG LYS 2 HG3 LYS 2 5.184 4.530 14.532 13 1HD LYS 2 HD2 LYS 2 7.114 5.263 13.522 14 2HD LYS 2 HD3 LYS 2 6.468 5.077 11.884 15 1HE LYS 2 HE2 LYS 2 5.608 7.307 13.754 16 2HE LYS 2 HE3 LYS 2 6.940 7.472 12.604 17 1HZ LYS 2 HNZ1 LYS 2 4.285 6.627 11.616 18 2HZ LYS 2 HNZ2 LYS 2 4.698 8.219 11.925 19 3HZ LYS 2 HNZ3 LYS 2 5.560 7.349 10.843 20 H GLY 3 HN GLY 3 6.002 2.920 15.188 21 1HA GLY 3 HA2 GLY 3 3.729 1.914 15.822 22 2HA GLY 3 HA3 GLY 3 4.601 0.425 16.151 23 H LYS 4 HN LYS 4 3.880 1.027 18.504 24 HA LYS 4 HA LYS 4 3.419 2.213 20.186 25 1HB LYS 4 HB2 LYS 4 5.363 0.606 20.693 26 2HB LYS 4 HB3 LYS 4 6.420 1.952 20.360 27 1HG LYS 4 HG2 LYS 4 6.343 1.693 22.727 28 2HG LYS 4 HG3 LYS 4 5.339 3.114 22.437 29 1HD LYS 4 HD2 LYS 4 3.289 1.560 22.510 30 2HD LYS 4 HD3 LYS 4 4.402 0.228 22.840 31 1HE LYS 4 HE2 LYS 4 3.703 0.745 24.984 32 2HE LYS 4 HE3 LYS 4 5.206 1.671 24.880 33 1HZ LYS 4 HNZ3 LYS 4 3.665 3.579 24.199 34 2HZ LYS 4 HNZ1 LYS 4 2.438 2.654 24.592 35 3HZ LYS 4 HNZ2 LYS 4 3.504 3.076 25.765 36 H GLY 5 HN GLY 5 2.856 3.936 21.205 37 1HA GLY 5 HA2 GLY 5 1.761 5.755 20.484 38 2HA GLY 5 HA3 GLY 5 2.811 6.382 21.648 39 H ALA 6 HN ALA 6 4.016 5.329 18.526 40 HA ALA 6 HA ALA 6 5.393 7.690 18.135 41 1HB ALA 6 HB3 ALA 6 4.666 5.320 16.455 42 2HB ALA 6 HB1 ALA 6 5.900 6.524 15.941 43 3HB ALA 6 HB2 ALA 6 6.121 5.589 17.436 44 HA PRO 7 HA PRO 7 2.538 10.427 15.842 45 1HB PRO 7 HB2 PRO 7 5.149 11.128 14.460 46 2HB PRO 7 HB3 PRO 7 3.838 12.216 14.997 47 1HG PRO 7 HG3 PRO 7 6.057 11.932 16.514 48 2HG PRO 7 HG2 PRO 7 4.450 11.877 17.303 49 1HD PRO 7 HD3 PRO 7 6.217 9.541 16.513 50 2HD PRO 7 HD2 PRO 7 5.326 9.850 18.039 51 H CYS 8 HN CYS 8 1.330 8.979 14.639 52 HA CYS 8 HA CYS 8 2.577 7.513 12.458 53 1HB CYS 8 HB2 CYS 8 0.765 5.882 12.939 54 2HB CYS 8 HB3 CYS 8 1.457 6.396 14.466 55 H ARG 9 HN ARG 9 1.339 6.806 10.756 56 HA ARG 9 HA ARG 9 -0.014 9.102 9.449 57 1HB ARG 9 HB2 ARG 9 1.639 6.856 8.264 58 2HB ARG 9 HB3 ARG 9 1.296 8.479 7.649 59 1HG ARG 9 HG2 ARG 9 2.596 9.463 9.619 60 2HG ARG 9 HG3 ARG 9 3.056 7.866 10.062 61 1HD ARG 9 HD2 ARG 9 3.721 8.729 7.268 62 2HD ARG 9 HD3 ARG 9 4.784 8.970 8.658 63 HE ARG 9 HNE ARG 9 3.699 6.246 8.466 64 1HH1 ARG 9 HN11 ARG 9 6.662 8.091 7.994 65 2HH1 ARG 9 HN12 ARG 9 7.553 6.708 7.467 66 1HH2 ARG 9 HN21 ARG 9 4.865 4.578 8.328 67 2HH2 ARG 9 HN22 ARG 9 6.547 4.547 7.832 68 H LYS 10 HN LYS 10 -1.880 8.130 10.637 69 HA LYS 10 HA LYS 10 -2.602 5.456 11.132 70 1HB LYS 10 HB2 LYS 10 -4.549 7.589 10.234 71 2HB LYS 10 HB3 LYS 10 -4.954 6.078 11.044 72 1HG LYS 10 HG2 LYS 10 -4.484 6.879 13.115 73 2HG LYS 10 HG3 LYS 10 -3.006 7.668 12.633 74 1HD LYS 10 HD2 LYS 10 -4.272 9.496 13.174 75 2HD LYS 10 HD3 LYS 10 -4.606 9.438 11.453 76 1HE LYS 10 HE2 LYS 10 -6.309 8.423 13.767 77 2HE LYS 10 HE3 LYS 10 -6.710 9.754 12.671 78 1HZ LYS 10 HNZ3 LYS 10 -6.551 6.885 11.977 79 2HZ LYS 10 HNZ1 LYS 10 -7.919 7.744 12.130 80 3HZ LYS 10 HNZ2 LYS 10 -6.955 8.074 10.904 81 H THR 11 HN THR 11 -3.864 6.875 8.378 82 HA THR 11 HA THR 11 -5.236 4.640 7.471 83 HB THR 11 HB THR 11 -5.174 5.889 5.181 84 HG1 THR 11 HOG THR 11 -3.242 7.052 5.611 85 1HG2 THR 11 HG2 THR 11 -6.093 7.316 7.725 86 2HG2 THR 11 HG3 THR 11 -6.612 7.705 6.076 87 3HG2 THR 11 HG1 THR 11 -7.028 6.135 6.785 88 H MET 12 HN MET 12 -1.774 5.325 6.850 89 HA MET 12 HA MET 12 -1.766 3.219 4.783 90 1HB MET 12 HB2 MET 12 0.739 4.614 6.017 91 2HB MET 12 HB3 MET 12 0.707 3.687 4.573 92 1HG MET 12 HG2 MET 12 0.898 6.054 3.990 93 2HG MET 12 HG3 MET 12 -0.700 5.563 3.475 94 1HE MET 12 HE1 MET 12 -1.442 7.992 3.125 95 2HE MET 12 HE2 MET 12 -1.136 9.304 4.286 96 3HE MET 12 HE3 MET 12 0.231 8.492 3.486 97 H TYR 13 HN TYR 13 -2.651 2.367 7.327 98 HA TYR 13 HA TYR 13 -2.199 0.735 9.081 99 1HB TYR 13 HB2 TYR 13 -1.643 -0.468 6.553 100 2HB TYR 13 HB3 TYR 13 -0.904 -1.143 8.016 101 HD1 TYR 13 HD1 TYR 13 -4.030 0.391 7.000 102 HD2 TYR 13 HD2 TYR 13 -2.305 -2.778 9.313 103 HE1 TYR 13 HE1 TYR 13 -6.288 -0.139 7.946 104 HE2 TYR 13 HE2 TYR 13 -4.472 -3.248 10.314 105 HH TYR 13 HOH TYR 13 -7.419 -1.396 9.542 106 H ASP 14 HN ASP 14 -0.722 2.896 9.526 107 HA ASP 14 HA ASP 14 2.117 2.675 9.040 108 1HB ASP 14 HB2 ASP 14 0.705 4.741 9.524 109 2HB ASP 14 HB3 ASP 14 0.875 4.261 11.178 110 H CYS 15 HN CYS 15 0.333 1.356 11.634 111 HA CYS 15 HA CYS 15 2.460 1.220 13.627 112 1HB CYS 15 HB2 CYS 15 -0.293 0.297 13.066 113 2HB CYS 15 HB3 CYS 15 0.199 -0.266 14.579 114 H CYS 16 HN CYS 16 2.717 -0.142 11.365 115 HA CYS 16 HA CYS 16 3.225 -1.981 9.961 116 1HB CYS 16 HB2 CYS 16 4.445 -2.367 12.461 117 2HB CYS 16 HB3 CYS 16 3.772 -3.902 12.215 118 H SER 17 HN SER 17 1.070 -2.611 12.524 119 HA SER 17 HA SER 17 0.381 -5.394 11.560 120 1HB SER 17 HB2 SER 17 0.439 -6.025 13.886 121 2HB SER 17 HB3 SER 17 1.999 -5.424 13.315 122 HG SER 17 HOG SER 17 1.527 -3.398 14.300 123 H GLY 18 HN GLY 18 -0.811 -4.181 14.202 124 1HA GLY 18 HA2 GLY 18 -3.655 -3.745 13.430 125 2HA GLY 18 HA3 GLY 18 -2.904 -3.280 14.975 126 H SER 19 HN SER 19 -4.256 -1.243 14.226 127 HA SER 19 HA SER 19 -2.515 0.575 12.592 128 1HB SER 19 HB2 SER 19 -5.139 1.116 11.676 129 2HB SER 19 HB3 SER 19 -4.123 -0.175 11.040 130 HG SER 19 HOG SER 19 -6.046 -1.094 11.562 131 H CYS 20 HN CYS 20 -3.136 2.925 12.845 132 HA CYS 20 HA CYS 20 -2.542 3.209 15.534 133 1HB CYS 20 HB2 CYS 20 -1.403 4.295 13.579 134 2HB CYS 20 HB3 CYS 20 -2.853 5.305 13.381 135 H GLY 21 HN GLY 21 -4.809 2.472 16.018 136 1HA GLY 21 HA3 GLY 21 -6.093 2.817 17.917 137 2HA GLY 21 HA2 GLY 21 -5.068 4.226 18.290 138 H ARG 22 HN ARG 22 -6.606 5.005 15.404 139 HA ARG 22 HA ARG 22 -8.126 6.562 14.919 140 1HB ARG 22 HB2 ARG 22 -9.513 6.267 17.594 141 2HB ARG 22 HB3 ARG 22 -10.126 6.962 16.103 142 1HG ARG 22 HG2 ARG 22 -9.538 4.023 16.666 143 2HG ARG 22 HG3 ARG 22 -11.116 4.771 16.448 144 1HD ARG 22 HD2 ARG 22 -8.951 4.436 14.339 145 2HD ARG 22 HD3 ARG 22 -10.440 3.507 14.451 146 HE ARG 22 HNE ARG 22 -11.551 5.885 14.273 147 1HH1 ARG 22 HN21 ARG 22 -8.689 4.817 12.396 148 2HH1 ARG 22 HN22 ARG 22 -9.175 5.719 10.994 149 1HH2 ARG 22 HN12 ARG 22 -12.042 7.163 12.390 150 2HH2 ARG 22 HN11 ARG 22 -10.904 7.150 11.069 151 H ARG 23 HN ARG 23 -6.949 6.826 18.289 152 HA ARG 23 HA ARG 23 -6.934 9.604 18.510 153 1HB ARG 23 HB2 ARG 23 -5.241 9.282 20.245 154 2HB ARG 23 HB3 ARG 23 -6.596 8.169 20.429 155 1HG ARG 23 HG2 ARG 23 -5.326 6.282 19.861 156 2HG ARG 23 HG3 ARG 23 -4.153 7.208 18.919 157 1HD ARG 23 HD2 ARG 23 -3.325 8.277 21.003 158 2HD ARG 23 HD3 ARG 23 -4.394 7.222 21.948 159 HE ARG 23 HNE ARG 23 -2.623 5.802 20.087 160 1HH1 ARG 23 HN12 ARG 23 -2.391 7.657 23.073 161 2HH1 ARG 23 HN11 ARG 23 -1.149 6.668 23.768 162 1HH2 ARG 23 HN21 ARG 23 -0.993 4.450 21.005 163 2HH2 ARG 23 HN22 ARG 23 -0.251 4.870 22.505 164 H GLY 24 HN GLY 24 -4.779 7.701 16.482 165 1HA GLY 24 HA2 GLY 24 -3.156 8.507 15.045 166 2HA GLY 24 HA3 GLY 24 -3.470 10.161 15.567 167 H LYS 25 HN LYS 25 -2.483 7.499 17.669 168 HA LYS 25 HA LYS 25 0.253 7.984 17.223 169 1HB LYS 25 HB2 LYS 25 0.118 7.536 20.113 170 2HB LYS 25 HB3 LYS 25 1.248 8.331 19.135 171 1HG LYS 25 HG2 LYS 25 -0.260 10.295 18.709 172 2HG LYS 25 HG3 LYS 25 -1.269 9.664 20.037 173 1HD LYS 25 HD2 LYS 25 0.827 9.604 21.429 174 2HD LYS 25 HD3 LYS 25 1.732 10.323 20.103 175 1HE LYS 25 HE2 LYS 25 1.224 12.131 21.599 176 2HE LYS 25 HE3 LYS 25 0.260 12.338 20.128 177 1HZ LYS 25 HNZ2 LYS 25 -1.613 11.318 21.396 178 2HZ LYS 25 HNZ3 LYS 25 -0.719 11.245 22.700 179 3HZ LYS 25 HNZ1 LYS 25 -1.094 12.720 22.080 180 H CYS 26 HN CYS 26 1.016 5.969 17.388 181 HA CYS 26 HA CYS 26 -0.211 3.931 16.582 182 1HB CYS 26 HB2 CYS 26 2.450 3.187 17.626 183 2HB CYS 26 HB3 CYS 26 1.326 2.457 18.583 184 1H NH2 27 HN11 CYS 26 -1.711 2.153 16.935 185 2H NH2 27 HN12 CYS 26 -2.489 1.982 18.488 No H/Q in entry = 185 Start of MODEL 9 Raw file had 192 H/Q atoms Start of MODEL 9 1 1H CYS 1 HN1 CYS 1 10.165 -0.506 10.643 2 2H CYS 1 HN3 CYS 1 9.890 -1.882 11.515 3 3H CYS 1 HN2 CYS 1 9.666 -1.781 9.848 4 HA CYS 1 HA CYS 1 7.921 -0.225 10.080 5 1HB CYS 1 HB2 CYS 1 6.154 -1.674 11.168 6 2HB CYS 1 HB3 CYS 1 7.219 -2.560 10.218 7 H LYS 2 HN LYS 2 6.278 0.543 11.642 8 HA LYS 2 HA LYS 2 7.598 2.151 13.754 9 1HB LYS 2 HB3 LYS 2 5.743 2.615 11.773 10 2HB LYS 2 HB2 LYS 2 4.688 2.208 13.065 11 1HG LYS 2 HG2 LYS 2 4.720 4.397 13.406 12 2HG LYS 2 HG3 LYS 2 6.131 4.009 14.412 13 1HD LYS 2 HD2 LYS 2 7.690 4.729 12.843 14 2HD LYS 2 HD3 LYS 2 6.641 4.478 11.456 15 1HE LYS 2 HE2 LYS 2 6.315 6.704 13.516 16 2HE LYS 2 HE3 LYS 2 7.028 6.890 11.907 17 1HZ LYS 2 HNZ2 LYS 2 4.227 5.998 12.342 18 2HZ LYS 2 HNZ3 LYS 2 4.640 7.532 12.132 19 3HZ LYS 2 HNZ1 LYS 2 4.828 6.383 10.933 20 H GLY 3 HN GLY 3 5.937 2.447 15.675 21 1HA GLY 3 HA2 GLY 3 4.474 0.132 16.400 22 2HA GLY 3 HA3 GLY 3 5.936 0.022 17.369 23 H LYS 4 HN LYS 4 4.761 0.286 19.273 24 HA LYS 4 HA LYS 4 2.332 1.614 19.209 25 1HB LYS 4 HB2 LYS 4 2.717 -0.255 20.885 26 2HB LYS 4 HB3 LYS 4 3.877 0.776 21.753 27 1HG LYS 4 HG2 LYS 4 2.172 2.230 22.524 28 2HG LYS 4 HG3 LYS 4 0.963 1.514 21.422 29 1HD LYS 4 HD2 LYS 4 0.874 -0.517 22.655 30 2HD LYS 4 HD3 LYS 4 2.385 -0.172 23.510 31 1HE LYS 4 HE2 LYS 4 0.422 0.127 24.995 32 2HE LYS 4 HE3 LYS 4 1.364 1.612 24.797 33 1HZ LYS 4 HNZ3 LYS 4 -0.261 2.336 23.168 34 2HZ LYS 4 HNZ1 LYS 4 -1.204 1.067 23.408 35 3HZ LYS 4 HNZ2 LYS 4 -0.887 2.177 24.622 36 H GLY 5 HN GLY 5 1.334 3.415 19.945 37 1HA GLY 5 HA2 GLY 5 1.171 5.557 19.809 38 2HA GLY 5 HA3 GLY 5 2.109 5.716 21.241 39 H ALA 6 HN ALA 6 3.626 4.443 18.172 40 HA ALA 6 HA ALA 6 5.256 6.797 17.931 41 1HB ALA 6 HB2 ALA 6 5.795 4.536 17.137 42 2HB ALA 6 HB3 ALA 6 4.456 4.650 15.958 43 3HB ALA 6 HB1 ALA 6 5.869 5.744 15.822 44 HA PRO 7 HA PRO 7 2.260 9.475 16.030 45 1HB PRO 7 HB2 PRO 7 3.767 11.198 14.536 46 2HB PRO 7 HB3 PRO 7 3.680 11.218 16.315 47 1HG PRO 7 HG3 PRO 7 5.789 9.873 14.582 48 2HG PRO 7 HG2 PRO 7 6.102 10.922 15.993 49 1HD PRO 7 HD3 PRO 7 6.138 8.232 16.217 50 2HD PRO 7 HD2 PRO 7 5.387 9.212 17.508 51 H CYS 8 HN CYS 8 0.877 9.147 14.331 52 HA CYS 8 HA CYS 8 1.810 7.541 11.996 53 1HB CYS 8 HB2 CYS 8 0.223 5.921 12.729 54 2HB CYS 8 HB3 CYS 8 0.576 6.670 14.235 55 H ARG 9 HN ARG 9 -0.120 7.053 10.644 56 HA ARG 9 HA ARG 9 -1.366 9.517 9.600 57 1HB ARG 9 HB2 ARG 9 0.343 7.491 8.083 58 2HB ARG 9 HB3 ARG 9 -0.147 9.116 7.598 59 1HG ARG 9 HG2 ARG 9 1.402 10.070 9.327 60 2HG ARG 9 HG3 ARG 9 1.896 8.453 9.774 61 1HD ARG 9 HD2 ARG 9 2.245 9.291 6.912 62 2HD ARG 9 HD3 ARG 9 3.454 9.538 8.168 63 HE ARG 9 HNE ARG 9 3.468 7.159 8.696 64 1HH1 ARG 9 HN21 ARG 9 1.809 7.756 5.590 65 2HH1 ARG 9 HN22 ARG 9 1.547 6.036 5.392 66 1HH2 ARG 9 HN11 ARG 9 3.397 5.195 8.250 67 2HH2 ARG 9 HN12 ARG 9 2.700 4.474 6.798 68 H LYS 10 HN LYS 10 -3.404 8.419 10.371 69 HA LYS 10 HA LYS 10 -3.457 5.635 11.031 70 1HB LYS 10 HB2 LYS 10 -5.952 7.214 10.368 71 2HB LYS 10 HB3 LYS 10 -5.771 5.771 11.371 72 1HG LYS 10 HG2 LYS 10 -5.702 7.123 13.122 73 2HG LYS 10 HG3 LYS 10 -4.062 7.453 12.656 74 1HD LYS 10 HD2 LYS 10 -4.827 9.605 12.867 75 2HD LYS 10 HD3 LYS 10 -5.183 9.383 11.151 76 1HE LYS 10 HE2 LYS 10 -7.075 9.075 13.528 77 2HE LYS 10 HE3 LYS 10 -7.087 10.414 12.376 78 1HZ LYS 10 HNZ1 LYS 10 -7.630 7.602 11.665 79 2HZ LYS 10 HNZ2 LYS 10 -8.774 8.678 12.064 80 3HZ LYS 10 HNZ3 LYS 10 -7.946 8.949 10.725 81 H THR 11 HN THR 11 -5.611 6.385 8.538 82 HA THR 11 HA THR 11 -5.576 3.820 7.377 83 HB THR 11 HB THR 11 -6.463 5.153 5.306 84 HG1 THR 11 HOG THR 11 -5.482 7.153 5.934 85 1HG2 THR 11 HG3 THR 11 -7.772 5.478 8.050 86 2HG2 THR 11 HG1 THR 11 -8.581 5.652 6.479 87 3HG2 THR 11 HG2 THR 11 -7.937 4.074 6.972 88 H MET 12 HN MET 12 -3.005 6.186 6.993 89 HA MET 12 HA MET 12 -2.359 5.130 4.320 90 1HB MET 12 HB2 MET 12 -0.718 7.246 5.905 91 2HB MET 12 HB3 MET 12 -0.589 6.916 4.223 92 1HG MET 12 HG2 MET 12 -1.750 9.049 4.550 93 2HG MET 12 HG3 MET 12 -2.952 7.939 3.929 94 1HE MET 12 HE1 MET 12 -4.786 9.673 4.542 95 2HE MET 12 HE2 MET 12 -4.940 10.440 6.140 96 3HE MET 12 HE3 MET 12 -3.527 10.797 5.118 97 H TYR 13 HN TYR 13 -2.178 3.250 6.382 98 HA TYR 13 HA TYR 13 -0.763 1.345 6.812 99 1HB TYR 13 HB2 TYR 13 0.002 2.313 4.235 100 2HB TYR 13 HB3 TYR 13 1.060 1.220 5.167 101 HD1 TYR 13 HD1 TYR 13 -2.486 1.722 4.593 102 HD2 TYR 13 HD2 TYR 13 0.607 -1.227 4.739 103 HE1 TYR 13 HE1 TYR 13 -4.220 -0.062 4.458 104 HE2 TYR 13 HE2 TYR 13 -1.057 -3.001 4.464 105 HH TYR 13 HOH TYR 13 -4.563 -2.357 4.233 106 H ASP 14 HN ASP 14 -0.242 2.920 8.841 107 HA ASP 14 HA ASP 14 2.699 3.483 8.888 108 1HB ASP 14 HB2 ASP 14 0.966 5.239 9.350 109 2HB ASP 14 HB3 ASP 14 0.678 4.319 10.831 110 H CYS 15 HN CYS 15 0.684 1.248 10.640 111 HA CYS 15 HA CYS 15 2.800 0.981 12.731 112 1HB CYS 15 HB2 CYS 15 0.217 -0.218 12.675 113 2HB CYS 15 HB3 CYS 15 1.138 0.003 14.117 114 H CYS 16 HN CYS 16 3.653 -1.045 13.033 115 HA CYS 16 HA CYS 16 4.276 -2.889 11.085 116 1HB CYS 16 HB2 CYS 16 4.588 -2.656 14.006 117 2HB CYS 16 HB3 CYS 16 4.136 -4.220 13.717 118 H SER 17 HN SER 17 1.461 -2.917 13.004 119 HA SER 17 HA SER 17 0.424 -5.633 12.568 120 1HB SER 17 HB2 SER 17 0.942 -6.424 14.803 121 2HB SER 17 HB3 SER 17 2.375 -6.225 13.786 122 HG SER 17 HOG SER 17 2.738 -5.310 15.834 123 H GLY 18 HN GLY 18 0.477 -4.043 15.380 124 1HA GLY 18 HA2 GLY 18 -2.445 -3.746 15.745 125 2HA GLY 18 HA3 GLY 18 -1.199 -3.096 16.844 126 H SER 19 HN SER 19 -3.375 -1.396 15.885 127 HA SER 19 HA SER 19 -2.188 0.074 13.548 128 1HB SER 19 HB2 SER 19 -4.887 0.016 13.050 129 2HB SER 19 HB3 SER 19 -3.822 -1.349 12.715 130 HG SER 19 HOG SER 19 -5.674 -1.973 13.895 131 H CYS 20 HN CYS 20 -2.967 2.300 13.208 132 HA CYS 20 HA CYS 20 -2.917 3.676 15.667 133 1HB CYS 20 HB2 CYS 20 -1.969 4.392 13.332 134 2HB CYS 20 HB3 CYS 20 -3.585 5.039 13.084 135 H GLY 21 HN GLY 21 -4.692 2.832 16.724 136 1HA GLY 21 HA2 GLY 21 -7.553 3.237 16.401 137 2HA GLY 21 HA3 GLY 21 -6.607 3.304 17.849 138 H ARG 22 HN ARG 22 -7.098 5.832 15.107 139 HA ARG 22 HA ARG 22 -8.199 7.732 15.288 140 1HB ARG 22 HB2 ARG 22 -8.631 7.188 18.247 141 2HB ARG 22 HB3 ARG 22 -9.291 8.528 17.352 142 1HG ARG 22 HG2 ARG 22 -9.888 5.629 16.588 143 2HG ARG 22 HG3 ARG 22 -10.784 6.537 17.802 144 1HD ARG 22 HD2 ARG 22 -12.110 6.901 15.975 145 2HD ARG 22 HD3 ARG 22 -11.111 8.362 15.989 146 HE ARG 22 HNE ARG 22 -10.008 6.191 14.352 147 1HH1 ARG 22 HN22 ARG 22 -12.013 9.123 14.260 148 2HH1 ARG 22 HN21 ARG 22 -11.818 9.247 12.526 149 1HH2 ARG 22 HN12 ARG 22 -10.195 6.209 12.109 150 2HH2 ARG 22 HN11 ARG 22 -10.993 7.545 11.306 151 H ARG 23 HN ARG 23 -6.145 7.413 18.196 152 HA ARG 23 HA ARG 23 -6.005 10.166 18.643 153 1HB ARG 23 HB2 ARG 23 -4.479 9.627 20.419 154 2HB ARG 23 HB3 ARG 23 -5.727 8.377 20.314 155 1HG ARG 23 HG2 ARG 23 -4.071 6.972 18.960 156 2HG ARG 23 HG3 ARG 23 -2.852 8.223 19.326 157 1HD ARG 23 HD2 ARG 23 -3.263 7.877 21.739 158 2HD ARG 23 HD3 ARG 23 -4.328 6.520 21.352 159 HE ARG 23 HNE ARG 23 -2.166 5.748 19.982 160 1HH1 ARG 23 HN11 ARG 23 -1.749 7.470 23.064 161 2HH1 ARG 23 HN12 ARG 23 -0.931 6.122 23.838 162 1HH2 ARG 23 HN22 ARG 23 -0.869 4.059 21.026 163 2HH2 ARG 23 HN21 ARG 23 -0.158 4.461 22.577 164 H GLY 24 HN GLY 24 -4.484 8.852 16.026 165 1HA GLY 24 HA2 GLY 24 -2.881 9.713 14.624 166 2HA GLY 24 HA3 GLY 24 -2.693 11.135 15.665 167 H LYS 25 HN LYS 25 -2.289 8.151 17.304 168 HA LYS 25 HA LYS 25 0.551 7.976 16.758 169 1HB LYS 25 HB2 LYS 25 0.122 7.694 19.606 170 2HB LYS 25 HB3 LYS 25 1.475 8.272 18.696 171 1HG LYS 25 HG2 LYS 25 0.345 10.414 18.118 172 2HG LYS 25 HG3 LYS 25 -0.846 9.998 19.378 173 1HD LYS 25 HD2 LYS 25 1.175 9.600 20.908 174 2HD LYS 25 HD3 LYS 25 2.197 10.280 19.642 175 1HE LYS 25 HE2 LYS 25 1.797 12.103 21.117 176 2HE LYS 25 HE3 LYS 25 0.755 12.393 19.712 177 1HZ LYS 25 HNZ1 LYS 25 -1.046 11.320 21.081 178 2HZ LYS 25 HNZ2 LYS 25 -0.061 11.255 22.316 179 3HZ LYS 25 HNZ3 LYS 25 -0.496 12.735 21.736 180 H CYS 26 HN CYS 26 1.039 5.902 16.959 181 HA CYS 26 HA CYS 26 -0.977 4.117 16.263 182 1HB CYS 26 HB2 CYS 26 1.812 2.834 16.625 183 2HB CYS 26 HB3 CYS 26 0.610 2.094 17.311 184 1H NH2 27 HN11 CYS 26 -2.367 2.365 17.311 185 2H NH2 27 HN12 CYS 26 -2.358 2.299 19.070 No H/Q in entry = 185 Start of MODEL 10 Raw file had 192 H/Q atoms Start of MODEL 10 1 1H CYS 1 HN2 CYS 1 7.803 0.632 8.800 2 2H CYS 1 HN3 CYS 1 8.140 -0.987 8.696 3 3H CYS 1 HN1 CYS 1 6.826 -0.265 7.920 4 HA CYS 1 HA CYS 1 5.682 0.186 9.850 5 1HB CYS 1 HB2 CYS 1 5.048 -1.688 10.668 6 2HB CYS 1 HB3 CYS 1 5.928 -2.396 9.423 7 H LYS 2 HN LYS 2 6.313 -0.731 12.416 8 HA LYS 2 HA LYS 2 7.827 1.695 13.350 9 1HB LYS 2 HB2 LYS 2 5.158 1.733 12.390 10 2HB LYS 2 HB3 LYS 2 4.865 1.242 13.932 11 1HG LYS 2 HG2 LYS 2 4.561 3.595 13.867 12 2HG LYS 2 HG3 LYS 2 6.120 3.503 14.692 13 1HD LYS 2 HD2 LYS 2 7.284 3.661 12.527 14 2HD LYS 2 HD3 LYS 2 5.762 3.654 11.657 15 1HE LYS 2 HE2 LYS 2 6.465 5.799 13.739 16 2HE LYS 2 HE3 LYS 2 6.825 5.989 12.019 17 1HZ LYS 2 HNZ1 LYS 2 4.055 5.432 12.889 18 2HZ LYS 2 HNZ2 LYS 2 4.634 6.977 12.804 19 3HZ LYS 2 HNZ3 LYS 2 4.546 5.930 11.493 20 H GLY 3 HN GLY 3 6.734 2.073 15.578 21 1HA GLY 3 HA2 GLY 3 5.102 0.021 16.443 22 2HA GLY 3 HA3 GLY 3 6.450 -0.244 17.471 23 H LYS 4 HN LYS 4 5.053 0.408 19.283 24 HA LYS 4 HA LYS 4 2.900 1.849 18.867 25 1HB LYS 4 HB2 LYS 4 4.190 1.245 21.637 26 2HB LYS 4 HB3 LYS 4 2.509 1.332 21.303 27 1HG LYS 4 HG2 LYS 4 4.323 -0.911 20.417 28 2HG LYS 4 HG3 LYS 4 3.036 -0.937 21.604 29 1HD LYS 4 HD2 LYS 4 1.308 -0.665 19.940 30 2HD LYS 4 HD3 LYS 4 2.500 -0.351 18.667 31 1HE LYS 4 HE2 LYS 4 3.457 -2.626 19.002 32 2HE LYS 4 HE3 LYS 4 2.123 -3.016 20.106 33 1HZ LYS 4 HNZ1 LYS 4 1.684 -2.025 17.378 34 2HZ LYS 4 HNZ2 LYS 4 1.998 -3.584 17.601 35 3HZ LYS 4 HNZ3 LYS 4 0.635 -2.947 18.235 36 H GLY 5 HN GLY 5 1.784 3.419 19.845 37 1HA GLY 5 HA2 GLY 5 1.241 5.487 19.642 38 2HA GLY 5 HA3 GLY 5 2.002 5.726 21.157 39 H ALA 6 HN ALA 6 4.048 5.010 18.380 40 HA ALA 6 HA ALA 6 5.344 7.503 18.155 41 1HB ALA 6 HB3 ALA 6 6.089 5.290 17.312 42 2HB ALA 6 HB1 ALA 6 4.761 5.292 16.137 43 3HB ALA 6 HB2 ALA 6 6.068 6.503 16.002 44 HA PRO 7 HA PRO 7 2.049 9.690 15.939 45 1HB PRO 7 HB2 PRO 7 4.091 11.199 14.383 46 2HB PRO 7 HB3 PRO 7 2.844 11.833 15.472 47 1HG PRO 7 HG2 PRO 7 5.632 11.749 16.096 48 2HG PRO 7 HG3 PRO 7 4.385 11.877 17.305 49 1HD PRO 7 HD3 PRO 7 5.950 9.462 16.545 50 2HD PRO 7 HD2 PRO 7 5.032 9.804 18.037 51 H CYS 8 HN CYS 8 0.997 9.272 14.052 52 HA CYS 8 HA CYS 8 2.249 7.509 12.010 53 1HB CYS 8 HB2 CYS 8 0.525 5.886 12.653 54 2HB CYS 8 HB3 CYS 8 1.534 6.331 13.980 55 H ARG 9 HN ARG 9 0.634 6.851 10.437 56 HA ARG 9 HA ARG 9 -0.330 9.363 9.241 57 1HB ARG 9 HB2 ARG 9 0.939 6.889 8.010 58 2HB ARG 9 HB3 ARG 9 0.744 8.502 7.311 59 1HG ARG 9 HG2 ARG 9 2.311 9.419 9.056 60 2HG ARG 9 HG3 ARG 9 2.525 7.839 9.721 61 1HD ARG 9 HD2 ARG 9 3.095 8.074 6.786 62 2HD ARG 9 HD3 ARG 9 4.309 8.522 8.008 63 HE ARG 9 HNE ARG 9 3.421 6.141 8.976 64 1HH1 ARG 9 HN21 ARG 9 4.855 6.844 5.810 65 2HH1 ARG 9 HN22 ARG 9 5.631 5.278 5.749 66 1HH2 ARG 9 HN11 ARG 9 4.378 4.332 8.938 67 2HH2 ARG 9 HN12 ARG 9 5.348 3.731 7.601 68 H LYS 10 HN LYS 10 -2.700 9.135 9.340 69 HA LYS 10 HA LYS 10 -3.583 6.648 10.440 70 1HB LYS 10 HB2 LYS 10 -4.611 9.226 10.354 71 2HB LYS 10 HB3 LYS 10 -5.813 8.210 9.550 72 1HG LYS 10 HG2 LYS 10 -5.651 6.631 11.541 73 2HG LYS 10 HG3 LYS 10 -4.689 7.862 12.417 74 1HD LYS 10 HD2 LYS 10 -6.517 9.515 11.840 75 2HD LYS 10 HD3 LYS 10 -7.484 8.105 11.345 76 1HE LYS 10 HE2 LYS 10 -6.248 8.622 14.110 77 2HE LYS 10 HE3 LYS 10 -7.967 8.777 13.727 78 1HZ LYS 10 HNZ2 LYS 10 -6.486 6.211 13.518 79 2HZ LYS 10 HNZ3 LYS 10 -7.272 6.674 14.836 80 3HZ LYS 10 HNZ1 LYS 10 -8.100 6.408 13.453 81 H THR 11 HN THR 11 -4.987 7.663 7.559 82 HA THR 11 HA THR 11 -5.943 5.095 6.871 83 HB THR 11 HB THR 11 -5.964 6.132 4.474 84 HG1 THR 11 HOG THR 11 -4.315 7.703 4.985 85 1HG2 THR 11 HG1 THR 11 -7.310 7.550 6.825 86 2HG2 THR 11 HG2 THR 11 -7.811 7.650 5.126 87 3HG2 THR 11 HG3 THR 11 -7.921 6.105 5.990 88 H MET 12 HN MET 12 -2.578 6.064 6.775 89 HA MET 12 HA MET 12 -2.091 4.373 4.403 90 1HB MET 12 HB2 MET 12 0.039 6.020 5.962 91 2HB MET 12 HB3 MET 12 0.207 5.383 4.380 92 1HG MET 12 HG2 MET 12 -0.100 7.807 4.234 93 2HG MET 12 HG3 MET 12 -1.571 7.108 3.591 94 1HE MET 12 HE1 MET 12 -2.670 9.478 3.680 95 2HE MET 12 HE2 MET 12 -2.648 10.524 5.118 96 3HE MET 12 HE3 MET 12 -1.129 10.148 4.272 97 H TYR 13 HN TYR 13 -2.909 2.984 6.667 98 HA TYR 13 HA TYR 13 -2.188 1.363 8.370 99 1HB TYR 13 HB2 TYR 13 -2.077 0.421 5.736 100 2HB TYR 13 HB3 TYR 13 -1.023 -0.375 6.911 101 HD1 TYR 13 HD1 TYR 13 -4.371 1.039 6.687 102 HD2 TYR 13 HD2 TYR 13 -2.031 -2.131 8.413 103 HE1 TYR 13 HE1 TYR 13 -6.326 0.353 8.093 104 HE2 TYR 13 HE2 TYR 13 -3.895 -2.724 9.857 105 HH TYR 13 HOH TYR 13 -5.784 -1.391 10.925 106 H ASP 14 HN ASP 14 -0.636 3.259 9.210 107 HA ASP 14 HA ASP 14 2.205 3.088 8.687 108 1HB ASP 14 HB2 ASP 14 1.080 5.038 9.529 109 2HB ASP 14 HB3 ASP 14 0.568 4.102 10.940 110 H CYS 15 HN CYS 15 0.331 1.040 10.749 111 HA CYS 15 HA CYS 15 2.651 0.778 12.499 112 1HB CYS 15 HB2 CYS 15 0.084 -0.466 13.267 113 2HB CYS 15 HB3 CYS 15 1.126 0.137 14.358 114 H CYS 16 HN CYS 16 3.467 -1.123 13.335 115 HA CYS 16 HA CYS 16 3.594 -3.208 11.334 116 1HB CYS 16 HB2 CYS 16 5.004 -2.554 13.906 117 2HB CYS 16 HB3 CYS 16 4.556 -4.157 13.882 118 H SER 17 HN SER 17 1.848 -2.950 14.495 119 HA SER 17 HA SER 17 0.452 -5.559 14.095 120 1HB SER 17 HB2 SER 17 1.267 -6.236 16.281 121 2HB SER 17 HB3 SER 17 2.300 -5.985 14.846 122 HG SER 17 HOG SER 17 3.072 -4.014 15.832 123 H GLY 18 HN GLY 18 -0.807 -3.498 13.722 124 1HA GLY 18 HA2 GLY 18 -3.138 -3.209 15.139 125 2HA GLY 18 HA3 GLY 18 -2.017 -2.096 15.976 126 H SER 19 HN SER 19 -3.550 -0.337 14.937 127 HA SER 19 HA SER 19 -1.860 0.630 12.711 128 1HB SER 19 HB2 SER 19 -4.233 1.048 11.363 129 2HB SER 19 HB3 SER 19 -3.260 -0.417 11.206 130 HG SER 19 HOG SER 19 -5.177 -0.317 13.239 131 H CYS 20 HN CYS 20 -2.105 2.937 12.357 132 HA CYS 20 HA CYS 20 -2.130 4.713 14.386 133 1HB CYS 20 HB2 CYS 20 -1.630 4.978 11.954 134 2HB CYS 20 HB3 CYS 20 -3.372 5.193 11.760 135 H GLY 21 HN GLY 21 -3.544 4.112 15.960 136 1HA GLY 21 HA2 GLY 21 -6.356 3.609 15.253 137 2HA GLY 21 HA3 GLY 21 -5.441 3.217 16.707 138 H ARG 22 HN ARG 22 -7.695 4.101 18.020 139 HA ARG 22 HA ARG 22 -8.858 6.534 17.207 140 1HB ARG 22 HB2 ARG 22 -9.013 4.755 19.677 141 2HB ARG 22 HB3 ARG 22 -9.940 6.231 19.508 142 1HG ARG 22 HG2 ARG 22 -11.224 4.183 18.940 143 2HG ARG 22 HG3 ARG 22 -11.213 5.434 17.700 144 1HD ARG 22 HD2 ARG 22 -11.061 3.209 16.701 145 2HD ARG 22 HD3 ARG 22 -9.653 4.205 16.350 146 HE ARG 22 HNE ARG 22 -9.203 2.566 18.691 147 1HH1 ARG 22 HN11 ARG 22 -8.938 2.602 15.145 148 2HH1 ARG 22 HN12 ARG 22 -7.889 1.221 15.103 149 1HH2 ARG 22 HN22 ARG 22 -7.671 0.966 18.604 150 2HH2 ARG 22 HN21 ARG 22 -7.133 0.248 17.113 151 H ARG 23 HN ARG 23 -6.309 5.635 19.429 152 HA ARG 23 HA ARG 23 -6.020 7.984 20.929 153 1HB ARG 23 HB2 ARG 23 -3.698 7.217 21.259 154 2HB ARG 23 HB3 ARG 23 -4.879 5.942 21.511 155 1HG ARG 23 HG2 ARG 23 -3.882 6.044 18.721 156 2HG ARG 23 HG3 ARG 23 -2.593 5.803 19.906 157 1HD ARG 23 HD2 ARG 23 -3.641 3.805 20.765 158 2HD ARG 23 HD3 ARG 23 -5.099 4.101 19.810 159 HE ARG 23 HNE ARG 23 -2.741 3.959 18.151 160 1HH1 ARG 23 HN22 ARG 23 -5.246 1.941 19.740 161 2HH1 ARG 23 HN21 ARG 23 -4.924 0.576 18.700 162 1HH2 ARG 23 HN11 ARG 23 -2.625 2.114 16.653 163 2HH2 ARG 23 HN12 ARG 23 -3.503 0.685 17.045 164 H GLY 24 HN GLY 24 -5.388 7.576 17.501 165 1HA GLY 24 HA2 GLY 24 -4.640 9.135 15.932 166 2HA GLY 24 HA3 GLY 24 -4.567 10.363 17.197 167 H LYS 25 HN LYS 25 -2.813 7.267 17.107 168 HA LYS 25 HA LYS 25 -0.156 8.269 16.817 169 1HB LYS 25 HB2 LYS 25 -0.436 7.187 19.571 170 2HB LYS 25 HB3 LYS 25 0.742 8.322 18.975 171 1HG LYS 25 HG2 LYS 25 -0.919 10.147 18.891 172 2HG LYS 25 HG3 LYS 25 -2.069 8.987 19.622 173 1HD LYS 25 HD2 LYS 25 -0.292 8.613 21.376 174 2HD LYS 25 HD3 LYS 25 0.551 10.027 20.738 175 1HE LYS 25 HE2 LYS 25 -0.886 10.636 22.702 176 2HE LYS 25 HE3 LYS 25 -1.382 11.491 21.231 177 1HZ LYS 25 HNZ2 LYS 25 -2.700 9.052 22.266 178 2HZ LYS 25 HNZ3 LYS 25 -3.240 10.497 22.577 179 3HZ LYS 25 HNZ1 LYS 25 -3.255 9.968 21.026 180 H CYS 26 HN CYS 26 1.093 6.375 16.896 181 HA CYS 26 HA CYS 26 0.411 4.767 15.109 182 1HB CYS 26 HB2 CYS 26 2.746 3.669 16.679 183 2HB CYS 26 HB3 CYS 26 1.517 2.533 16.662 184 1H NH2 27 HN11 CYS 26 -1.059 2.406 18.235 185 2H NH2 27 HN12 CYS 26 0.297 3.481 18.343 No H/Q in entry = 185 Start of MODEL 11 Raw file had 192 H/Q atoms Start of MODEL 11 1 1H CYS 1 HN3 CYS 1 9.494 -0.385 10.072 2 2H CYS 1 HN1 CYS 1 9.074 -0.314 8.462 3 3H CYS 1 HN2 CYS 1 9.553 1.045 9.294 4 HA CYS 1 HA CYS 1 7.210 1.144 9.098 5 1HB CYS 1 HB2 CYS 1 5.824 -0.616 10.146 6 2HB CYS 1 HB3 CYS 1 6.685 -1.170 8.843 7 H LYS 2 HN LYS 2 5.758 1.511 11.012 8 HA LYS 2 HA LYS 2 7.387 2.714 13.203 9 1HB LYS 2 HB3 LYS 2 5.061 3.494 11.786 10 2HB LYS 2 HB2 LYS 2 4.387 2.805 13.151 11 1HG LYS 2 HG2 LYS 2 4.632 4.958 13.881 12 2HG LYS 2 HG3 LYS 2 6.083 4.242 14.581 13 1HD LYS 2 HD2 LYS 2 7.514 5.387 13.290 14 2HD LYS 2 HD3 LYS 2 6.636 5.025 11.810 15 1HE LYS 2 HE2 LYS 2 5.908 7.213 13.785 16 2HE LYS 2 HE3 LYS 2 6.697 7.458 12.220 17 1HZ LYS 2 HNZ1 LYS 2 4.049 6.157 12.452 18 2HZ LYS 2 HNZ2 LYS 2 4.239 7.779 12.330 19 3HZ LYS 2 HNZ3 LYS 2 4.672 6.691 11.112 20 H GLY 3 HN GLY 3 6.141 2.604 15.412 21 1HA GLY 3 HA2 GLY 3 3.916 1.013 15.581 22 2HA GLY 3 HA3 GLY 3 5.058 -0.098 16.189 23 H LYS 4 HN LYS 4 5.155 0.248 18.429 24 HA LYS 4 HA LYS 4 3.025 1.519 19.447 25 1HB LYS 4 HB2 LYS 4 4.155 -0.381 20.742 26 2HB LYS 4 HB3 LYS 4 5.396 0.783 21.221 27 1HG LYS 4 HG2 LYS 4 3.946 0.359 23.035 28 2HG LYS 4 HG3 LYS 4 3.599 1.995 22.519 29 1HD LYS 4 HD2 LYS 4 1.576 0.997 21.222 30 2HD LYS 4 HD3 LYS 4 1.966 -0.556 21.973 31 1HE LYS 4 HE2 LYS 4 1.570 0.321 24.201 32 2HE LYS 4 HE3 LYS 4 1.494 1.985 23.607 33 1HZ LYS 4 HNZ1 LYS 4 -0.571 -0.044 22.961 34 2HZ LYS 4 HNZ2 LYS 4 -0.655 1.194 24.051 35 3HZ LYS 4 HNZ3 LYS 4 -0.539 1.494 22.489 36 H GLY 5 HN GLY 5 2.462 3.077 20.870 37 1HA GLY 5 HA2 GLY 5 1.563 5.064 20.331 38 2HA GLY 5 HA3 GLY 5 2.566 5.559 21.592 39 H ALA 6 HN ALA 6 3.756 4.551 18.313 40 HA ALA 6 HA ALA 6 5.217 7.018 18.168 41 1HB ALA 6 HB1 ALA 6 5.862 4.816 17.357 42 2HB ALA 6 HB2 ALA 6 4.567 4.937 16.132 43 3HB ALA 6 HB3 ALA 6 5.953 6.078 16.095 44 HA PRO 7 HA PRO 7 1.950 9.632 16.304 45 1HB PRO 7 HB2 PRO 7 4.416 10.857 15.041 46 2HB PRO 7 HB3 PRO 7 2.976 11.682 15.706 47 1HG PRO 7 HG3 PRO 7 5.221 11.508 17.204 48 2HG PRO 7 HG2 PRO 7 3.641 11.132 17.955 49 1HD PRO 7 HD3 PRO 7 5.717 9.187 16.914 50 2HD PRO 7 HD2 PRO 7 4.772 9.155 18.438 51 H CYS 8 HN CYS 8 0.736 8.951 14.546 52 HA CYS 8 HA CYS 8 2.048 7.790 12.148 53 1HB CYS 8 HB2 CYS 8 0.756 5.699 12.704 54 2HB CYS 8 HB3 CYS 8 1.917 6.109 13.944 55 H ARG 9 HN ARG 9 0.653 6.925 10.630 56 HA ARG 9 HA ARG 9 -1.213 9.056 9.895 57 1HB ARG 9 HB2 ARG 9 0.758 7.334 8.392 58 2HB ARG 9 HB3 ARG 9 -0.349 8.537 7.745 59 1HG ARG 9 HG2 ARG 9 0.706 10.100 9.669 60 2HG ARG 9 HG3 ARG 9 2.026 8.955 9.606 61 1HD ARG 9 HD2 ARG 9 2.456 10.843 8.076 62 2HD ARG 9 HD3 ARG 9 2.087 9.443 7.058 63 HE ARG 9 HNE ARG 9 0.063 11.504 7.944 64 1HH1 ARG 9 HN22 ARG 9 1.296 9.624 5.172 65 2HH1 ARG 9 HN21 ARG 9 -0.249 9.709 4.358 66 1HH2 ARG 9 HN11 ARG 9 -1.857 11.550 6.867 67 2HH2 ARG 9 HN12 ARG 9 -1.995 10.869 5.251 68 H LYS 10 HN LYS 10 -3.251 8.102 10.410 69 HA LYS 10 HA LYS 10 -3.743 5.259 10.521 70 1HB LYS 10 HB2 LYS 10 -6.107 7.038 10.327 71 2HB LYS 10 HB3 LYS 10 -5.643 5.884 11.556 72 1HG LYS 10 HG2 LYS 10 -5.751 7.912 12.662 73 2HG LYS 10 HG3 LYS 10 -4.029 7.806 12.477 74 1HD LYS 10 HD2 LYS 10 -4.778 9.172 10.100 75 2HD LYS 10 HD3 LYS 10 -6.149 9.447 11.108 76 1HE LYS 10 HE2 LYS 10 -4.828 11.339 11.462 77 2HE LYS 10 HE3 LYS 10 -4.516 10.386 12.918 78 1HZ LYS 10 HNZ2 LYS 10 -2.794 10.405 10.515 79 2HZ LYS 10 HNZ3 LYS 10 -2.564 11.436 11.698 80 3HZ LYS 10 HNZ1 LYS 10 -2.320 9.843 11.990 81 H THR 11 HN THR 11 -3.093 6.309 7.684 82 HA THR 11 HA THR 11 -5.304 4.975 6.233 83 HB THR 11 HB THR 11 -3.963 5.973 4.270 84 HG1 THR 11 HOG THR 11 -2.522 7.655 4.970 85 1HG2 THR 11 HG2 THR 11 -5.999 7.078 5.171 86 2HG2 THR 11 HG3 THR 11 -5.003 7.946 6.360 87 3HG2 THR 11 HG1 THR 11 -4.790 8.257 4.627 88 H MET 12 HN MET 12 -1.925 5.031 5.235 89 HA MET 12 HA MET 12 -2.234 2.251 4.555 90 1HB MET 12 HB2 MET 12 0.423 3.862 4.350 91 2HB MET 12 HB3 MET 12 0.076 2.392 3.520 92 1HG MET 12 HG2 MET 12 -0.035 4.223 1.910 93 2HG MET 12 HG3 MET 12 -1.689 3.700 2.121 94 1HE MET 12 HE1 MET 12 -2.626 5.816 0.974 95 2HE MET 12 HE2 MET 12 -2.045 7.462 1.318 96 3HE MET 12 HE3 MET 12 -0.946 6.270 0.582 97 H TYR 13 HN TYR 13 -2.317 2.436 7.325 98 HA TYR 13 HA TYR 13 -1.746 0.931 9.116 99 1HB TYR 13 HB2 TYR 13 -1.336 -0.559 6.717 100 2HB TYR 13 HB3 TYR 13 -0.656 -1.103 8.269 101 HD1 TYR 13 HD1 TYR 13 -3.649 0.497 7.026 102 HD2 TYR 13 HD2 TYR 13 -2.204 -2.531 9.678 103 HE1 TYR 13 HE1 TYR 13 -5.943 0.280 7.978 104 HE2 TYR 13 HE2 TYR 13 -4.454 -2.852 10.555 105 HH TYR 13 HOH TYR 13 -6.646 -2.111 10.572 106 H ASP 14 HN ASP 14 -0.169 3.058 9.160 107 HA ASP 14 HA ASP 14 2.704 2.845 8.946 108 1HB ASP 14 HB2 ASP 14 1.515 4.945 9.189 109 2HB ASP 14 HB3 ASP 14 0.789 4.421 10.624 110 H CYS 15 HN CYS 15 0.687 1.505 11.378 111 HA CYS 15 HA CYS 15 2.512 1.502 13.556 112 1HB CYS 15 HB2 CYS 15 -0.014 0.098 12.661 113 2HB CYS 15 HB3 CYS 15 0.274 -0.272 14.252 114 H CYS 16 HN CYS 16 3.116 -0.029 11.392 115 HA CYS 16 HA CYS 16 4.065 -1.914 10.310 116 1HB CYS 16 HB2 CYS 16 5.064 -2.208 13.073 117 2HB CYS 16 HB3 CYS 16 4.521 -3.735 12.580 118 H SER 17 HN SER 17 1.873 -2.564 13.021 119 HA SER 17 HA SER 17 -0.140 -3.442 11.356 120 1HB SER 17 HB2 SER 17 -0.314 -5.793 12.642 121 2HB SER 17 HB3 SER 17 0.374 -5.550 11.052 122 HG SER 17 HOG SER 17 2.440 -5.489 12.061 123 H GLY 18 HN GLY 18 -1.859 -3.761 12.935 124 1HA GLY 18 HA2 GLY 18 -3.209 -3.320 14.885 125 2HA GLY 18 HA3 GLY 18 -1.800 -2.582 15.652 126 H SER 19 HN SER 19 -3.323 -0.446 15.407 127 HA SER 19 HA SER 19 -2.618 0.796 12.818 128 1HB SER 19 HB2 SER 19 -5.304 1.199 12.445 129 2HB SER 19 HB3 SER 19 -4.489 -0.258 11.910 130 HG SER 19 HOG SER 19 -5.222 -1.252 13.841 131 H CYS 20 HN CYS 20 -3.030 3.108 12.759 132 HA CYS 20 HA CYS 20 -2.769 4.384 15.279 133 1HB CYS 20 HB2 CYS 20 -1.847 4.897 12.814 134 2HB CYS 20 HB3 CYS 20 -3.421 5.612 12.585 135 H GLY 21 HN GLY 21 -4.846 3.409 16.032 136 1HA GLY 21 HA2 GLY 21 -7.263 4.137 14.500 137 2HA GLY 21 HA3 GLY 21 -7.136 3.032 15.885 138 H ARG 22 HN ARG 22 -6.005 5.302 17.489 139 HA ARG 22 HA ARG 22 -8.677 6.481 18.174 140 1HB ARG 22 HB2 ARG 22 -6.766 5.722 20.348 141 2HB ARG 22 HB3 ARG 22 -8.505 5.900 20.364 142 1HG ARG 22 HG2 ARG 22 -8.737 3.756 19.124 143 2HG ARG 22 HG3 ARG 22 -6.978 3.619 19.016 144 1HD ARG 22 HD2 ARG 22 -7.108 3.920 21.679 145 2HD ARG 22 HD3 ARG 22 -8.731 3.303 21.426 146 HE ARG 22 HNE ARG 22 -7.867 1.213 20.895 147 1HH1 ARG 22 HN21 ARG 22 -5.158 3.500 20.642 148 2HH1 ARG 22 HN22 ARG 22 -3.971 2.327 21.135 149 1HH2 ARG 22 HN12 ARG 22 -6.158 -0.393 21.275 150 2HH2 ARG 22 HN11 ARG 22 -4.504 0.176 21.326 151 H ARG 23 HN ARG 23 -5.178 7.036 19.050 152 HA ARG 23 HA ARG 23 -5.997 9.884 19.649 153 1HB ARG 23 HB2 ARG 23 -4.285 9.694 21.457 154 2HB ARG 23 HB3 ARG 23 -5.817 8.866 21.607 155 1HG ARG 23 HG2 ARG 23 -4.071 7.501 22.486 156 2HG ARG 23 HG3 ARG 23 -4.843 6.713 21.123 157 1HD ARG 23 HD2 ARG 23 -2.881 7.569 19.687 158 2HD ARG 23 HD3 ARG 23 -2.072 7.978 21.212 159 HE ARG 23 HNE ARG 23 -2.538 5.415 19.944 160 1HH1 ARG 23 HN11 ARG 23 -2.006 6.836 23.204 161 2HH1 ARG 23 HN12 ARG 23 -1.668 5.266 23.901 162 1HH2 ARG 23 HN22 ARG 23 -1.958 3.465 20.933 163 2HH2 ARG 23 HN21 ARG 23 -1.934 3.351 22.683 164 H GLY 24 HN GLY 24 -4.609 8.855 16.963 165 1HA GLY 24 HA2 GLY 24 -3.145 9.926 15.557 166 2HA GLY 24 HA3 GLY 24 -2.922 11.211 16.756 167 H LYS 25 HN LYS 25 -2.249 7.769 17.255 168 HA LYS 25 HA LYS 25 0.560 7.915 17.133 169 1HB LYS 25 HB2 LYS 25 0.139 7.092 19.905 170 2HB LYS 25 HB3 LYS 25 1.451 7.831 19.157 171 1HG LYS 25 HG2 LYS 25 0.552 10.049 18.969 172 2HG LYS 25 HG3 LYS 25 -1.018 9.459 19.558 173 1HD LYS 25 HD2 LYS 25 0.114 8.735 21.626 174 2HD LYS 25 HD3 LYS 25 1.542 9.649 21.143 175 1HE LYS 25 HE2 LYS 25 0.125 11.031 22.630 176 2HE LYS 25 HE3 LYS 25 0.226 11.753 21.014 177 1HZ LYS 25 HNZ1 LYS 25 -2.012 10.159 22.062 178 2HZ LYS 25 HNZ2 LYS 25 -2.004 11.773 21.962 179 3HZ LYS 25 HNZ3 LYS 25 -2.034 10.863 20.585 180 H CYS 26 HN CYS 26 0.996 5.749 17.070 181 HA CYS 26 HA CYS 26 -0.631 3.887 16.240 182 1HB CYS 26 HB2 CYS 26 1.874 2.714 17.145 183 2HB CYS 26 HB3 CYS 26 0.744 2.284 18.309 184 1H NH2 27 HN11 CYS 26 -3.241 2.835 18.366 185 2H NH2 27 HN12 CYS 26 -2.582 2.690 16.756 No H/Q in entry = 185 Start of MODEL 12 Raw file had 192 H/Q atoms Start of MODEL 12 1 1H CYS 1 HN3 CYS 1 8.758 -0.747 10.048 2 2H CYS 1 HN1 CYS 1 8.159 -2.265 10.281 3 3H CYS 1 HN2 CYS 1 8.170 -1.511 8.788 4 HA CYS 1 HA CYS 1 6.635 0.093 9.473 5 1HB CYS 1 HB2 CYS 1 4.681 -1.389 10.268 6 2HB CYS 1 HB3 CYS 1 5.235 -1.489 8.728 7 H LYS 2 HN LYS 2 5.075 0.886 11.151 8 HA LYS 2 HA LYS 2 7.107 1.755 12.990 9 1HB LYS 2 HB2 LYS 2 4.674 2.804 12.124 10 2HB LYS 2 HB3 LYS 2 4.343 2.677 13.725 11 1HG LYS 2 HG2 LYS 2 4.952 4.671 13.865 12 2HG LYS 2 HG3 LYS 2 6.375 3.860 14.510 13 1HD LYS 2 HD2 LYS 2 7.709 4.515 12.739 14 2HD LYS 2 HD3 LYS 2 6.417 4.315 11.548 15 1HE LYS 2 HE2 LYS 2 6.562 6.648 13.511 16 2HE LYS 2 HE3 LYS 2 7.099 6.702 11.826 17 1HZ LYS 2 HNZ1 LYS 2 4.291 6.061 12.570 18 2HZ LYS 2 HNZ2 LYS 2 4.848 7.545 12.137 19 3HZ LYS 2 HNZ3 LYS 2 4.886 6.266 11.102 20 H GLY 3 HN GLY 3 6.608 2.111 15.173 21 1HA GLY 3 HA3 GLY 3 5.374 -0.328 16.580 22 2HA GLY 3 HA2 GLY 3 6.873 0.429 17.034 23 H LYS 4 HN LYS 4 4.721 0.027 18.785 24 HA LYS 4 HA LYS 4 2.503 1.618 18.487 25 1HB LYS 4 HB2 LYS 4 2.539 -0.384 20.110 26 2HB LYS 4 HB3 LYS 4 3.599 0.570 21.161 27 1HG LYS 4 HG2 LYS 4 1.105 2.025 20.822 28 2HG LYS 4 HG3 LYS 4 0.738 0.333 21.009 29 1HD LYS 4 HD2 LYS 4 0.788 0.905 23.216 30 2HD LYS 4 HD3 LYS 4 2.440 0.378 23.017 31 1HE LYS 4 HE2 LYS 4 2.635 2.401 24.206 32 2HE LYS 4 HE3 LYS 4 2.999 2.904 22.552 33 1HZ LYS 4 HNZ1 LYS 4 0.387 3.180 23.936 34 2HZ LYS 4 HNZ2 LYS 4 1.403 4.425 23.593 35 3HZ LYS 4 HNZ3 LYS 4 0.636 3.659 22.426 36 H GLY 5 HN GLY 5 1.623 3.407 19.169 37 1HA GLY 5 HA2 GLY 5 1.396 5.460 19.661 38 2HA GLY 5 HA3 GLY 5 2.343 5.337 21.082 39 H ALA 6 HN ALA 6 4.136 4.671 18.149 40 HA ALA 6 HA ALA 6 5.554 7.164 18.113 41 1HB ALA 6 HB3 ALA 6 4.981 5.048 16.025 42 2HB ALA 6 HB1 ALA 6 6.223 6.314 15.837 43 3HB ALA 6 HB2 ALA 6 6.385 5.081 17.111 44 HA PRO 7 HA PRO 7 2.490 9.756 16.156 45 1HB PRO 7 HB3 PRO 7 3.950 11.321 14.411 46 2HB PRO 7 HB2 PRO 7 3.834 11.552 16.179 47 1HG PRO 7 HG2 PRO 7 6.021 10.166 14.628 48 2HG PRO 7 HG3 PRO 7 6.143 11.320 15.996 49 1HD PRO 7 HD2 PRO 7 6.385 8.626 16.348 50 2HD PRO 7 HD3 PRO 7 5.607 9.665 17.578 51 H CYS 8 HN CYS 8 1.083 9.210 14.463 52 HA CYS 8 HA CYS 8 2.011 7.517 12.175 53 1HB CYS 8 HB2 CYS 8 0.304 6.000 12.881 54 2HB CYS 8 HB3 CYS 8 0.732 6.668 14.415 55 H ARG 9 HN ARG 9 0.260 7.054 10.721 56 HA ARG 9 HA ARG 9 -1.013 9.523 9.702 57 1HB ARG 9 HB2 ARG 9 0.451 7.401 8.114 58 2HB ARG 9 HB3 ARG 9 0.109 9.096 7.728 59 1HG ARG 9 HG2 ARG 9 1.823 9.766 9.455 60 2HG ARG 9 HG3 ARG 9 2.225 8.073 9.664 61 1HD ARG 9 HD2 ARG 9 2.411 9.623 7.043 62 2HD ARG 9 HD3 ARG 9 3.763 9.044 7.997 63 HE ARG 9 HNE ARG 9 2.040 7.528 6.156 64 1HH1 ARG 9 HN22 ARG 9 4.481 7.226 8.659 65 2HH1 ARG 9 HN21 ARG 9 4.173 5.550 8.961 66 1HH2 ARG 9 HN11 ARG 9 1.875 5.200 6.267 67 2HH2 ARG 9 HN12 ARG 9 2.978 4.304 7.223 68 H LYS 10 HN LYS 10 -3.184 8.655 10.350 69 HA LYS 10 HA LYS 10 -3.402 5.886 11.078 70 1HB LYS 10 HB2 LYS 10 -5.800 7.618 10.463 71 2HB LYS 10 HB3 LYS 10 -5.679 6.229 11.541 72 1HG LYS 10 HG2 LYS 10 -5.554 7.725 13.168 73 2HG LYS 10 HG3 LYS 10 -3.871 7.785 12.740 74 1HD LYS 10 HD2 LYS 10 -4.440 10.027 12.937 75 2HD LYS 10 HD3 LYS 10 -4.539 9.811 11.192 76 1HE LYS 10 HE2 LYS 10 -6.843 9.850 13.194 77 2HE LYS 10 HE3 LYS 10 -6.390 11.169 12.118 78 1HZ LYS 10 HNZ2 LYS 10 -7.354 8.543 11.184 79 2HZ LYS 10 HNZ3 LYS 10 -8.267 9.874 11.361 80 3HZ LYS 10 HNZ1 LYS 10 -7.123 9.910 10.263 81 H THR 11 HN THR 11 -5.607 6.753 8.680 82 HA THR 11 HA THR 11 -5.728 4.237 7.463 83 HB THR 11 HB THR 11 -6.516 5.643 5.414 84 HG1 THR 11 HOG THR 11 -5.314 7.545 6.081 85 1HG2 THR 11 HG2 THR 11 -7.775 6.133 8.160 86 2HG2 THR 11 HG3 THR 11 -8.573 6.335 6.589 87 3HG2 THR 11 HG1 THR 11 -8.063 4.721 7.121 88 H MET 12 HN MET 12 -2.990 6.423 7.161 89 HA MET 12 HA MET 12 -2.311 5.269 4.533 90 1HB MET 12 HB2 MET 12 -0.599 7.320 6.112 91 2HB MET 12 HB3 MET 12 -0.466 6.967 4.441 92 1HG MET 12 HG2 MET 12 -1.520 9.158 4.689 93 2HG MET 12 HG3 MET 12 -2.810 8.103 4.153 94 1HE MET 12 HE3 MET 12 -4.507 9.977 4.770 95 2HE MET 12 HE1 MET 12 -4.546 10.808 6.343 96 3HE MET 12 HE2 MET 12 -3.154 11.030 5.257 97 H TYR 13 HN TYR 13 -2.318 3.450 6.672 98 HA TYR 13 HA TYR 13 -1.058 1.444 7.102 99 1HB TYR 13 HB2 TYR 13 -0.222 2.357 4.525 100 2HB TYR 13 HB3 TYR 13 0.741 1.173 5.443 101 HD1 TYR 13 HD1 TYR 13 -2.752 1.955 4.884 102 HD2 TYR 13 HD2 TYR 13 0.113 -1.218 4.966 103 HE1 TYR 13 HE1 TYR 13 -4.600 0.304 4.522 104 HE2 TYR 13 HE2 TYR 13 -1.642 -2.841 4.491 105 HH TYR 13 HOH TYR 13 -3.894 -3.201 4.153 106 H ASP 14 HN ASP 14 -0.368 2.938 9.175 107 HA ASP 14 HA ASP 14 2.586 3.311 9.119 108 1HB ASP 14 HB2 ASP 14 1.125 5.055 9.967 109 2HB ASP 14 HB3 ASP 14 0.827 4.027 11.375 110 H CYS 15 HN CYS 15 0.477 1.112 10.939 111 HA CYS 15 HA CYS 15 2.817 0.750 12.619 112 1HB CYS 15 HB2 CYS 15 0.290 -0.705 13.236 113 2HB CYS 15 HB3 CYS 15 1.231 -0.068 14.435 114 H CYS 16 HN CYS 16 3.729 -1.139 13.190 115 HA CYS 16 HA CYS 16 3.650 -3.106 11.063 116 1HB CYS 16 HB2 CYS 16 5.338 -2.454 13.412 117 2HB CYS 16 HB3 CYS 16 5.007 -4.069 13.497 118 H SER 17 HN SER 17 2.233 -3.088 14.273 119 HA SER 17 HA SER 17 0.858 -5.698 13.968 120 1HB SER 17 HB2 SER 17 0.981 -5.828 16.371 121 2HB SER 17 HB3 SER 17 2.586 -5.841 15.620 122 HG SER 17 HOG SER 17 2.607 -4.373 17.327 123 H GLY 18 HN GLY 18 0.289 -3.659 16.351 124 1HA GLY 18 HA2 GLY 18 -2.526 -3.577 15.782 125 2HA GLY 18 HA3 GLY 18 -1.857 -2.735 17.157 126 H SER 19 HN SER 19 -3.656 -1.683 14.898 127 HA SER 19 HA SER 19 -1.962 0.131 13.314 128 1HB SER 19 HB2 SER 19 -4.526 0.257 12.284 129 2HB SER 19 HB3 SER 19 -3.432 -1.104 12.016 130 HG SER 19 HOG SER 19 -5.518 -1.740 12.744 131 H CYS 20 HN CYS 20 -2.601 2.434 12.996 132 HA CYS 20 HA CYS 20 -3.091 3.711 15.494 133 1HB CYS 20 HB2 CYS 20 -1.824 4.535 13.259 134 2HB CYS 20 HB3 CYS 20 -3.403 5.240 12.973 135 H GLY 21 HN GLY 21 -4.942 2.927 16.249 136 1HA GLY 21 HA2 GLY 21 -7.687 3.079 15.229 137 2HA GLY 21 HA3 GLY 21 -7.140 3.139 16.882 138 H ARG 22 HN ARG 22 -6.754 5.728 14.238 139 HA ARG 22 HA ARG 22 -7.597 7.683 14.039 140 1HB ARG 22 HB2 ARG 22 -9.686 6.608 14.380 141 2HB ARG 22 HB3 ARG 22 -9.655 6.935 16.120 142 1HG ARG 22 HG2 ARG 22 -10.067 9.163 15.876 143 2HG ARG 22 HG3 ARG 22 -9.269 9.310 14.309 144 1HD ARG 22 HD2 ARG 22 -11.870 7.783 14.601 145 2HD ARG 22 HD3 ARG 22 -11.851 9.512 14.314 146 HE ARG 22 HNE ARG 22 -10.731 7.381 12.511 147 1HH1 ARG 22 HN21 ARG 22 -11.335 10.861 12.902 148 2HH1 ARG 22 HN22 ARG 22 -10.839 11.180 11.258 149 1HH2 ARG 22 HN12 ARG 22 -10.286 7.873 10.394 150 2HH2 ARG 22 HN11 ARG 22 -10.426 9.511 9.806 151 H ARG 23 HN ARG 23 -6.887 6.982 17.444 152 HA ARG 23 HA ARG 23 -6.806 9.574 18.425 153 1HB ARG 23 HB2 ARG 23 -5.280 8.707 20.135 154 2HB ARG 23 HB3 ARG 23 -6.662 7.643 19.873 155 1HG ARG 23 HG2 ARG 23 -5.388 5.944 18.921 156 2HG ARG 23 HG3 ARG 23 -4.151 7.041 18.296 157 1HD ARG 23 HD2 ARG 23 -3.390 7.512 20.623 158 2HD ARG 23 HD3 ARG 23 -4.583 6.342 21.205 159 HE ARG 23 HNE ARG 23 -2.544 5.484 19.192 160 1HH1 ARG 23 HN22 ARG 23 -3.233 5.676 22.666 161 2HH1 ARG 23 HN21 ARG 23 -2.526 4.117 23.011 162 1HH2 ARG 23 HN12 ARG 23 -1.273 3.608 19.766 163 2HH2 ARG 23 HN11 ARG 23 -1.532 2.920 21.357 164 H GLY 24 HN GLY 24 -4.560 8.277 16.123 165 1HA GLY 24 HA2 GLY 24 -2.970 9.482 14.962 166 2HA GLY 24 HA3 GLY 24 -3.180 10.870 16.028 167 H LYS 25 HN LYS 25 -2.417 7.789 17.542 168 HA LYS 25 HA LYS 25 0.417 8.187 17.161 169 1HB LYS 25 HB2 LYS 25 -0.053 7.302 19.960 170 2HB LYS 25 HB3 LYS 25 1.175 8.332 19.250 171 1HG LYS 25 HG2 LYS 25 -0.232 10.228 18.987 172 2HG LYS 25 HG3 LYS 25 -1.476 9.450 19.974 173 1HD LYS 25 HD2 LYS 25 1.262 9.302 21.184 174 2HD LYS 25 HD3 LYS 25 0.778 10.935 20.778 175 1HE LYS 25 HE2 LYS 25 0.101 10.466 23.077 176 2HE LYS 25 HE3 LYS 25 -1.378 10.541 22.108 177 1HZ LYS 25 HNZ3 LYS 25 -1.350 8.083 22.077 178 2HZ LYS 25 HNZ1 LYS 25 -0.016 8.045 22.977 179 3HZ LYS 25 HNZ2 LYS 25 -1.435 8.639 23.559 180 H CYS 26 HN CYS 26 1.311 6.207 17.243 181 HA CYS 26 HA CYS 26 -0.248 4.585 15.525 182 1HB CYS 26 HB2 CYS 26 2.658 3.557 16.407 183 2HB CYS 26 HB3 CYS 26 1.445 2.621 16.210 184 1H NH2 27 HN11 CYS 26 -1.634 1.770 17.348 185 2H NH2 27 HN12 CYS 26 -1.383 2.462 15.774 No H/Q in entry = 185 Start of MODEL 13 Raw file had 192 H/Q atoms Start of MODEL 13 1 1H CYS 1 HN2 CYS 1 8.130 0.673 8.924 2 2H CYS 1 HN1 CYS 1 8.161 -0.974 8.958 3 3H CYS 1 HN3 CYS 1 7.361 -0.098 7.752 4 HA CYS 1 HA CYS 1 5.685 0.575 9.053 5 1HB CYS 1 HB2 CYS 1 4.851 -1.264 10.443 6 2HB CYS 1 HB3 CYS 1 5.396 -1.796 8.967 7 H LYS 2 HN LYS 2 4.847 0.939 11.263 8 HA LYS 2 HA LYS 2 7.025 2.367 12.703 9 1HB LYS 2 HB2 LYS 2 4.327 2.886 12.280 10 2HB LYS 2 HB3 LYS 2 4.205 2.454 13.868 11 1HG LYS 2 HG2 LYS 2 4.404 4.743 13.824 12 2HG LYS 2 HG3 LYS 2 5.745 4.076 14.752 13 1HD LYS 2 HD2 LYS 2 7.332 4.567 13.099 14 2HD LYS 2 HD3 LYS 2 6.154 4.507 11.780 15 1HE LYS 2 HE2 LYS 2 5.971 6.674 13.897 16 2HE LYS 2 HE3 LYS 2 7.096 6.837 12.547 17 1HZ LYS 2 HNZ2 LYS 2 4.283 6.193 11.997 18 2HZ LYS 2 HNZ3 LYS 2 4.766 7.739 12.336 19 3HZ LYS 2 HNZ1 LYS 2 5.425 6.942 11.056 20 H GLY 3 HN GLY 3 6.535 2.445 15.098 21 1HA GLY 3 HA2 GLY 3 5.147 0.158 16.059 22 2HA GLY 3 HA3 GLY 3 6.635 0.163 16.964 23 H LYS 4 HN LYS 4 4.905 0.480 18.840 24 HA LYS 4 HA LYS 4 2.865 2.106 18.178 25 1HB LYS 4 HB2 LYS 4 3.438 0.818 20.957 26 2HB LYS 4 HB3 LYS 4 1.935 1.327 20.331 27 1HG LYS 4 HG2 LYS 4 2.771 -0.366 18.278 28 2HG LYS 4 HG3 LYS 4 3.297 -1.191 19.755 29 1HD LYS 4 HD2 LYS 4 0.484 -0.137 19.183 30 2HD LYS 4 HD3 LYS 4 0.999 -1.806 18.934 31 1HE LYS 4 HE2 LYS 4 1.439 -2.102 21.339 32 2HE LYS 4 HE3 LYS 4 1.078 -0.392 21.645 33 1HZ LYS 4 HNZ2 LYS 4 -1.152 -0.772 20.865 34 2HZ LYS 4 HNZ3 LYS 4 -0.933 -2.345 20.681 35 3HZ LYS 4 HNZ1 LYS 4 -0.839 -1.597 22.177 36 H GLY 5 HN GLY 5 1.678 3.535 19.302 37 1HA GLY 5 HA2 GLY 5 1.232 5.604 19.642 38 2HA GLY 5 HA3 GLY 5 2.055 5.544 21.141 39 H ALA 6 HN ALA 6 3.998 5.163 18.192 40 HA ALA 6 HA ALA 6 5.287 7.724 18.370 41 1HB ALA 6 HB3 ALA 6 6.199 5.595 17.405 42 2HB ALA 6 HB1 ALA 6 4.954 5.676 16.143 43 3HB ALA 6 HB2 ALA 6 6.236 6.907 16.207 44 HA PRO 7 HA PRO 7 2.339 10.150 15.957 45 1HB PRO 7 HB2 PRO 7 3.925 11.625 14.265 46 2HB PRO 7 HB3 PRO 7 3.703 11.976 15.997 47 1HG PRO 7 HG3 PRO 7 5.970 10.434 14.692 48 2HG PRO 7 HG2 PRO 7 6.155 11.719 15.919 49 1HD PRO 7 HD2 PRO 7 6.245 9.109 16.590 50 2HD PRO 7 HD3 PRO 7 5.376 10.239 17.653 51 H CYS 8 HN CYS 8 1.082 9.394 14.281 52 HA CYS 8 HA CYS 8 2.282 7.488 12.362 53 1HB CYS 8 HB2 CYS 8 0.358 6.124 12.667 54 2HB CYS 8 HB3 CYS 8 0.636 6.724 14.262 55 H ARG 9 HN ARG 9 1.080 7.026 10.559 56 HA ARG 9 HA ARG 9 0.312 9.459 9.083 57 1HB ARG 9 HB2 ARG 9 1.620 6.846 8.200 58 2HB ARG 9 HB3 ARG 9 1.606 8.439 7.424 59 1HG ARG 9 HG2 ARG 9 2.891 9.353 9.451 60 2HG ARG 9 HG3 ARG 9 3.086 7.712 9.999 61 1HD ARG 9 HD2 ARG 9 4.009 8.354 7.204 62 2HD ARG 9 HD3 ARG 9 5.015 8.596 8.636 63 HE ARG 9 HNE ARG 9 3.750 5.991 8.701 64 1HH1 ARG 9 HN12 ARG 9 6.819 7.482 7.943 65 2HH1 ARG 9 HN11 ARG 9 7.519 6.007 7.368 66 1HH2 ARG 9 HN21 ARG 9 4.762 4.220 8.631 67 2HH2 ARG 9 HN22 ARG 9 6.339 3.985 7.877 68 H LYS 10 HN LYS 10 -1.794 8.976 10.136 69 HA LYS 10 HA LYS 10 -2.723 6.450 10.978 70 1HB LYS 10 HB2 LYS 10 -3.617 8.942 11.309 71 2HB LYS 10 HB3 LYS 10 -4.735 8.494 10.025 72 1HG LYS 10 HG2 LYS 10 -5.372 6.491 11.490 73 2HG LYS 10 HG3 LYS 10 -4.391 7.245 12.787 74 1HD LYS 10 HD2 LYS 10 -5.705 9.355 12.491 75 2HD LYS 10 HD3 LYS 10 -6.788 8.493 11.396 76 1HE LYS 10 HE2 LYS 10 -6.271 7.879 14.359 77 2HE LYS 10 HE3 LYS 10 -7.727 8.631 13.693 78 1HZ LYS 10 HNZ2 LYS 10 -8.160 6.550 12.521 79 2HZ LYS 10 HNZ3 LYS 10 -6.794 5.887 13.180 80 3HZ LYS 10 HNZ1 LYS 10 -8.053 6.288 14.145 81 H THR 11 HN THR 11 -4.098 7.771 8.204 82 HA THR 11 HA THR 11 -5.492 5.475 7.385 83 HB THR 11 HB THR 11 -5.444 6.704 5.077 84 HG1 THR 11 HOG THR 11 -3.541 7.925 5.514 85 1HG2 THR 11 HG3 THR 11 -6.383 8.144 7.608 86 2HG2 THR 11 HG1 THR 11 -6.947 8.462 5.956 87 3HG2 THR 11 HG2 THR 11 -7.291 6.898 6.721 88 H MET 12 HN MET 12 -2.026 6.144 6.773 89 HA MET 12 HA MET 12 -2.068 4.218 4.562 90 1HB MET 12 HB2 MET 12 0.473 5.507 5.831 91 2HB MET 12 HB3 MET 12 0.387 4.736 4.298 92 1HG MET 12 HG2 MET 12 0.543 7.150 3.950 93 2HG MET 12 HG3 MET 12 -1.085 6.715 3.479 94 1HE MET 12 HE3 MET 12 -1.759 9.221 3.435 95 2HE MET 12 HE1 MET 12 -1.390 10.370 4.743 96 3HE MET 12 HE2 MET 12 -0.066 9.642 3.802 97 H TYR 13 HN TYR 13 -2.823 3.164 7.101 98 HA TYR 13 HA TYR 13 -2.415 1.202 8.471 99 1HB TYR 13 HB2 TYR 13 -1.790 0.489 5.767 100 2HB TYR 13 HB3 TYR 13 -1.190 -0.486 7.126 101 HD1 TYR 13 HD1 TYR 13 -4.170 1.383 6.261 102 HD2 TYR 13 HD2 TYR 13 -2.744 -2.317 7.862 103 HE1 TYR 13 HE1 TYR 13 -6.548 0.633 6.623 104 HE2 TYR 13 HE2 TYR 13 -5.030 -3.089 8.181 105 HH TYR 13 HOH TYR 13 -7.277 -2.611 7.957 106 H ASP 14 HN ASP 14 -0.857 3.107 9.472 107 HA ASP 14 HA ASP 14 1.953 2.987 8.820 108 1HB ASP 14 HB2 ASP 14 0.740 4.895 9.787 109 2HB ASP 14 HB3 ASP 14 0.778 4.022 11.342 110 H CYS 15 HN CYS 15 0.177 1.068 11.085 111 HA CYS 15 HA CYS 15 2.601 0.725 12.651 112 1HB CYS 15 HB2 CYS 15 0.097 -0.676 13.358 113 2HB CYS 15 HB3 CYS 15 1.103 -0.131 14.543 114 H CYS 16 HN CYS 16 3.528 -1.177 13.170 115 HA CYS 16 HA CYS 16 3.543 -2.983 10.962 116 1HB CYS 16 HB2 CYS 16 5.094 -2.714 13.481 117 2HB CYS 16 HB3 CYS 16 4.648 -4.331 13.301 118 H SER 17 HN SER 17 1.944 -3.201 14.093 119 HA SER 17 HA SER 17 0.461 -5.700 13.500 120 1HB SER 17 HB2 SER 17 0.531 -6.068 15.885 121 2HB SER 17 HB3 SER 17 2.142 -6.097 15.151 122 HG SER 17 HOG SER 17 2.224 -4.805 16.988 123 H GLY 18 HN GLY 18 -0.048 -3.871 16.069 124 1HA GLY 18 HA2 GLY 18 -2.851 -3.598 15.483 125 2HA GLY 18 HA3 GLY 18 -2.155 -2.957 16.949 126 H SER 19 HN SER 19 -3.864 -1.545 14.833 127 HA SER 19 HA SER 19 -2.010 0.121 13.254 128 1HB SER 19 HB2 SER 19 -4.521 0.372 12.146 129 2HB SER 19 HB3 SER 19 -3.510 -1.061 11.963 130 HG SER 19 HOG SER 19 -5.618 -1.591 12.633 131 H CYS 20 HN CYS 20 -2.522 2.453 12.891 132 HA CYS 20 HA CYS 20 -3.138 3.898 15.275 133 1HB CYS 20 HB2 CYS 20 -1.684 4.578 13.115 134 2HB CYS 20 HB3 CYS 20 -3.224 5.168 12.560 135 H GLY 21 HN GLY 21 -5.126 2.733 15.655 136 1HA GLY 21 HA2 GLY 21 -7.488 3.472 13.967 137 2HA GLY 21 HA3 GLY 21 -7.437 2.291 15.268 138 H ARG 22 HN ARG 22 -6.238 4.059 17.193 139 HA ARG 22 HA ARG 22 -8.846 5.224 17.979 140 1HB ARG 22 HB2 ARG 22 -6.606 4.004 19.659 141 2HB ARG 22 HB3 ARG 22 -8.107 4.677 20.273 142 1HG ARG 22 HG2 ARG 22 -9.271 2.821 19.772 143 2HG ARG 22 HG3 ARG 22 -8.603 2.677 18.152 144 1HD ARG 22 HD2 ARG 22 -7.161 1.803 20.692 145 2HD ARG 22 HD3 ARG 22 -8.076 0.733 19.608 146 HE ARG 22 HNE ARG 22 -6.085 2.237 18.160 147 1HH1 ARG 22 HN22 ARG 22 -6.141 -0.377 20.542 148 2HH1 ARG 22 HN21 ARG 22 -4.656 -1.077 19.928 149 1HH2 ARG 22 HN12 ARG 22 -4.253 1.156 17.244 150 2HH2 ARG 22 HN11 ARG 22 -3.633 -0.241 18.093 151 H ARG 23 HN ARG 23 -5.339 5.860 18.771 152 HA ARG 23 HA ARG 23 -6.354 8.322 20.018 153 1HB ARG 23 HB2 ARG 23 -4.538 8.119 21.466 154 2HB ARG 23 HB3 ARG 23 -5.027 6.451 21.126 155 1HG ARG 23 HG2 ARG 23 -3.258 6.740 19.140 156 2HG ARG 23 HG3 ARG 23 -2.620 8.004 20.204 157 1HD ARG 23 HD2 ARG 23 -1.367 6.168 20.804 158 2HD ARG 23 HD3 ARG 23 -2.654 6.088 22.019 159 HE ARG 23 HNE ARG 23 -3.218 4.622 19.540 160 1HH1 ARG 23 HN11 ARG 23 -1.130 4.423 22.408 161 2HH1 ARG 23 HN12 ARG 23 -1.286 2.680 22.519 162 1HH2 ARG 23 HN22 ARG 23 -3.261 2.407 19.581 163 2HH2 ARG 23 HN21 ARG 23 -2.482 1.506 20.892 164 H GLY 24 HN GLY 24 -5.152 7.970 16.937 165 1HA GLY 24 HA2 GLY 24 -4.003 9.382 15.503 166 2HA GLY 24 HA3 GLY 24 -4.140 10.692 16.690 167 H LYS 25 HN LYS 25 -2.611 7.645 17.488 168 HA LYS 25 HA LYS 25 0.029 8.372 16.828 169 1HB LYS 25 HB2 LYS 25 -0.071 7.603 19.734 170 2HB LYS 25 HB3 LYS 25 1.154 8.512 18.890 171 1HG LYS 25 HG2 LYS 25 -0.352 10.435 18.637 172 2HG LYS 25 HG3 LYS 25 -1.269 9.777 19.992 173 1HD LYS 25 HD2 LYS 25 1.787 10.270 19.926 174 2HD LYS 25 HD3 LYS 25 0.598 11.406 20.459 175 1HE LYS 25 HE2 LYS 25 1.577 10.385 22.403 176 2HE LYS 25 HE3 LYS 25 -0.107 9.848 22.304 177 1HZ LYS 25 HNZ1 LYS 25 2.179 8.222 21.322 178 2HZ LYS 25 HNZ2 LYS 25 1.472 8.046 22.819 179 3HZ LYS 25 HNZ3 LYS 25 0.616 7.758 21.532 180 H CYS 26 HN CYS 26 1.180 6.446 17.067 181 HA CYS 26 HA CYS 26 -0.422 4.670 15.471 182 1HB CYS 26 HB2 CYS 26 2.650 3.937 16.065 183 2HB CYS 26 HB3 CYS 26 1.481 2.855 16.080 184 1H NH2 27 HN11 CYS 26 -1.678 2.785 15.894 185 2H NH2 27 HN12 CYS 26 -1.732 2.064 17.476 No H/Q in entry = 185 Start of MODEL 14 Raw file had 192 H/Q atoms Start of MODEL 14 1 1H CYS 1 HN3 CYS 1 10.263 -0.486 10.996 2 2H CYS 1 HN2 CYS 1 10.069 -0.636 9.325 3 3H CYS 1 HN1 CYS 1 10.171 0.857 10.062 4 HA CYS 1 HA CYS 1 8.042 0.691 9.622 5 1HB CYS 1 HB2 CYS 1 6.558 -1.030 10.491 6 2HB CYS 1 HB3 CYS 1 7.514 -1.554 9.253 7 H LYS 2 HN LYS 2 6.489 1.216 11.244 8 HA LYS 2 HA LYS 2 7.672 2.253 13.738 9 1HB LYS 2 HB3 LYS 2 5.841 3.091 11.679 10 2HB LYS 2 HB2 LYS 2 4.818 2.700 12.917 11 1HG LYS 2 HG2 LYS 2 5.245 5.012 13.275 12 2HG LYS 2 HG3 LYS 2 6.111 4.114 14.541 13 1HD LYS 2 HD2 LYS 2 7.844 5.414 13.840 14 2HD LYS 2 HD3 LYS 2 8.105 4.057 12.751 15 1HE LYS 2 HE2 LYS 2 6.604 6.571 11.938 16 2HE LYS 2 HE3 LYS 2 8.339 6.281 11.688 17 1HZ LYS 2 HNZ1 LYS 2 7.685 4.253 10.449 18 2HZ LYS 2 HNZ2 LYS 2 6.112 4.779 10.562 19 3HZ LYS 2 HNZ3 LYS 2 7.210 5.653 9.731 20 H GLY 3 HN GLY 3 5.881 2.519 15.553 21 1HA GLY 3 HA2 GLY 3 3.669 0.885 15.527 22 2HA GLY 3 HA3 GLY 3 4.754 -0.171 16.341 23 H LYS 4 HN LYS 4 4.336 0.125 18.528 24 HA LYS 4 HA LYS 4 2.063 1.517 19.055 25 1HB LYS 4 HB2 LYS 4 2.690 -0.515 20.435 26 2HB LYS 4 HB3 LYS 4 3.878 0.490 21.282 27 1HG LYS 4 HG2 LYS 4 2.099 1.742 22.339 28 2HG LYS 4 HG3 LYS 4 0.885 1.067 21.220 29 1HD LYS 4 HD2 LYS 4 1.203 -1.182 22.138 30 2HD LYS 4 HD3 LYS 4 2.559 -0.630 23.128 31 1HE LYS 4 HE2 LYS 4 0.533 -0.930 24.486 32 2HE LYS 4 HE3 LYS 4 1.083 0.752 24.502 33 1HZ LYS 4 HNZ1 LYS 4 -1.177 -0.195 22.808 34 2HZ LYS 4 HNZ2 LYS 4 -1.265 0.655 24.233 35 3HZ LYS 4 HNZ3 LYS 4 -0.624 1.308 22.952 36 H GLY 5 HN GLY 5 1.214 3.336 19.904 37 1HA GLY 5 HA2 GLY 5 1.055 5.480 19.848 38 2HA GLY 5 HA3 GLY 5 1.998 5.574 21.266 39 H ALA 6 HN ALA 6 3.398 4.464 18.074 40 HA ALA 6 HA ALA 6 5.148 6.789 18.082 41 1HB ALA 6 HB3 ALA 6 5.668 4.514 17.234 42 2HB ALA 6 HB2 ALA 6 4.436 4.765 15.959 43 3HB ALA 6 HB1 ALA 6 5.891 5.800 16.011 44 HA PRO 7 HA PRO 7 2.334 9.405 15.609 45 1HB PRO 7 HB2 PRO 7 4.482 10.235 13.809 46 2HB PRO 7 HB3 PRO 7 3.612 11.212 15.007 47 1HG PRO 7 HG2 PRO 7 6.350 10.332 15.228 48 2HG PRO 7 HG3 PRO 7 5.373 11.036 16.521 49 1HD PRO 7 HD3 PRO 7 6.091 8.203 16.104 50 2HD PRO 7 HD2 PRO 7 5.468 9.014 17.566 51 H CYS 8 HN CYS 8 1.067 8.714 13.928 52 HA CYS 8 HA CYS 8 2.174 6.971 11.870 53 1HB CYS 8 HB2 CYS 8 0.362 5.244 12.346 54 2HB CYS 8 HB3 CYS 8 1.540 5.404 13.656 55 H ARG 9 HN ARG 9 0.736 6.519 10.237 56 HA ARG 9 HA ARG 9 -0.318 9.142 9.429 57 1HB ARG 9 HB2 ARG 9 0.763 6.767 7.872 58 2HB ARG 9 HB3 ARG 9 0.503 8.428 7.313 59 1HG ARG 9 HG2 ARG 9 2.194 9.218 9.009 60 2HG ARG 9 HG3 ARG 9 2.555 7.544 9.398 61 1HD ARG 9 HD2 ARG 9 2.873 8.649 6.584 62 2HD ARG 9 HD3 ARG 9 4.159 8.515 7.780 63 HE ARG 9 HNE ARG 9 4.022 6.140 7.826 64 1HH1 ARG 9 HN21 ARG 9 2.257 7.394 5.042 65 2HH1 ARG 9 HN22 ARG 9 1.654 5.821 4.596 66 1HH2 ARG 9 HN11 ARG 9 3.261 4.260 7.351 67 2HH2 ARG 9 HN12 ARG 9 1.884 4.004 6.273 68 H LYS 10 HN LYS 10 -2.653 8.922 9.832 69 HA LYS 10 HA LYS 10 -3.587 6.494 10.939 70 1HB LYS 10 HB2 LYS 10 -4.895 9.021 10.125 71 2HB LYS 10 HB3 LYS 10 -5.940 7.593 10.213 72 1HG LYS 10 HG2 LYS 10 -5.123 7.093 12.439 73 2HG LYS 10 HG3 LYS 10 -4.173 8.587 12.535 74 1HD LYS 10 HD2 LYS 10 -6.350 9.847 12.029 75 2HD LYS 10 HD3 LYS 10 -7.199 8.297 12.120 76 1HE LYS 10 HE2 LYS 10 -5.822 9.838 14.342 77 2HE LYS 10 HE3 LYS 10 -7.486 9.255 14.256 78 1HZ LYS 10 HNZ2 LYS 10 -6.418 6.925 14.362 79 2HZ LYS 10 HNZ3 LYS 10 -5.044 7.676 14.749 80 3HZ LYS 10 HNZ1 LYS 10 -6.320 7.886 15.710 81 H THR 11 HN THR 11 -5.177 7.179 8.084 82 HA THR 11 HA THR 11 -5.940 4.513 7.666 83 HB THR 11 HB THR 11 -6.197 5.302 5.178 84 HG1 THR 11 HOG THR 11 -4.651 7.053 5.510 85 1HG2 THR 11 HG2 THR 11 -7.531 6.810 7.478 86 2HG2 THR 11 HG3 THR 11 -8.134 6.704 5.812 87 3HG2 THR 11 HG1 THR 11 -8.052 5.243 6.817 88 H MET 12 HN MET 12 -2.726 5.789 6.994 89 HA MET 12 HA MET 12 -2.293 3.734 4.907 90 1HB MET 12 HB2 MET 12 -0.238 5.844 5.847 91 2HB MET 12 HB3 MET 12 -0.185 4.958 4.366 92 1HG MET 12 HG2 MET 12 -0.821 7.252 3.822 93 2HG MET 12 HG3 MET 12 -2.330 6.374 3.687 94 1HE MET 12 HE3 MET 12 -3.579 8.691 3.689 95 2HE MET 12 HE1 MET 12 -3.295 9.966 4.896 96 3HE MET 12 HE2 MET 12 -2.002 9.521 3.758 97 H TYR 13 HN TYR 13 -2.633 2.730 7.449 98 HA TYR 13 HA TYR 13 -1.571 1.263 9.105 99 1HB TYR 13 HB2 TYR 13 -1.882 0.163 6.540 100 2HB TYR 13 HB3 TYR 13 -0.648 -0.550 7.571 101 HD1 TYR 13 HD1 TYR 13 -4.015 0.798 7.829 102 HD2 TYR 13 HD2 TYR 13 -1.352 -2.242 9.292 103 HE1 TYR 13 HE1 TYR 13 -5.889 -0.205 9.153 104 HE2 TYR 13 HE2 TYR 13 -3.156 -3.190 10.623 105 HH TYR 13 HOH TYR 13 -6.496 -1.931 10.578 106 H ASP 14 HN ASP 14 0.160 3.187 9.557 107 HA ASP 14 HA ASP 14 2.866 2.597 8.621 108 1HB ASP 14 HB2 ASP 14 1.779 4.815 9.462 109 2HB ASP 14 HB3 ASP 14 2.258 4.144 11.049 110 H CYS 15 HN CYS 15 1.086 1.164 11.075 111 HA CYS 15 HA CYS 15 2.927 1.425 13.197 112 1HB CYS 15 HB2 CYS 15 0.462 -0.169 12.472 113 2HB CYS 15 HB3 CYS 15 0.648 -0.145 14.142 114 H CYS 16 HN CYS 16 3.680 -0.273 11.313 115 HA CYS 16 HA CYS 16 4.688 -2.228 10.468 116 1HB CYS 16 HB2 CYS 16 5.473 -2.492 13.332 117 2HB CYS 16 HB3 CYS 16 4.903 -3.984 12.783 118 H SER 17 HN SER 17 2.336 -2.671 13.139 119 HA SER 17 HA SER 17 0.289 -3.726 11.635 120 1HB SER 17 HB2 SER 17 0.306 -6.009 13.024 121 2HB SER 17 HB3 SER 17 0.829 -5.784 11.383 122 HG SER 17 HOG SER 17 2.576 -5.484 13.642 123 H GLY 18 HN GLY 18 -1.357 -3.792 13.296 124 1HA GLY 18 HA2 GLY 18 -2.422 -3.389 15.488 125 2HA GLY 18 HA3 GLY 18 -0.905 -2.612 15.982 126 H SER 19 HN SER 19 -2.874 -0.696 15.907 127 HA SER 19 HA SER 19 -2.596 0.501 13.198 128 1HB SER 19 HB2 SER 19 -5.332 0.401 13.162 129 2HB SER 19 HB3 SER 19 -4.350 -0.994 12.732 130 HG SER 19 HOG SER 19 -5.421 -0.463 15.315 131 H CYS 20 HN CYS 20 -3.350 2.642 12.875 132 HA CYS 20 HA CYS 20 -3.055 4.329 15.145 133 1HB CYS 20 HB2 CYS 20 -2.241 4.398 12.597 134 2HB CYS 20 HB3 CYS 20 -3.860 4.998 12.319 135 H GLY 21 HN GLY 21 -4.954 3.267 16.134 136 1HA GLY 21 HA2 GLY 21 -7.624 3.738 14.901 137 2HA GLY 21 HA3 GLY 21 -7.214 2.744 16.312 138 H ARG 22 HN ARG 22 -5.914 5.676 17.094 139 HA ARG 22 HA ARG 22 -8.407 7.042 17.821 140 1HB ARG 22 HB2 ARG 22 -7.886 6.997 20.283 141 2HB ARG 22 HB3 ARG 22 -8.539 5.549 19.540 142 1HG ARG 22 HG2 ARG 22 -6.293 4.490 19.480 143 2HG ARG 22 HG3 ARG 22 -5.613 5.879 20.324 144 1HD ARG 22 HD2 ARG 22 -7.582 5.435 22.041 145 2HD ARG 22 HD3 ARG 22 -7.550 3.804 21.375 146 HE ARG 22 HNE ARG 22 -5.707 5.095 23.193 147 1HH1 ARG 22 HN12 ARG 22 -5.702 2.692 20.607 148 2HH1 ARG 22 HN11 ARG 22 -4.182 1.985 21.121 149 1HH2 ARG 22 HN21 ARG 22 -3.788 4.140 23.887 150 2HH2 ARG 22 HN22 ARG 22 -3.064 2.817 23.008 151 H ARG 23 HN ARG 23 -5.556 7.591 19.699 152 HA ARG 23 HA ARG 23 -5.732 10.355 19.652 153 1HB ARG 23 HB2 ARG 23 -3.679 10.166 21.000 154 2HB ARG 23 HB3 ARG 23 -4.889 8.955 21.434 155 1HG ARG 23 HG2 ARG 23 -3.599 7.353 19.789 156 2HG ARG 23 HG3 ARG 23 -2.321 8.552 19.844 157 1HD ARG 23 HD2 ARG 23 -2.073 8.235 22.247 158 2HD ARG 23 HD3 ARG 23 -3.542 7.237 22.280 159 HE ARG 23 HNE ARG 23 -1.746 6.087 20.404 160 1HH1 ARG 23 HN22 ARG 23 -2.307 6.414 23.913 161 2HH1 ARG 23 HN21 ARG 23 -1.344 5.038 24.317 162 1HH2 ARG 23 HN11 ARG 23 -0.803 4.018 21.032 163 2HH2 ARG 23 HN12 ARG 23 -0.561 3.691 22.720 164 H GLY 24 HN GLY 24 -4.782 8.840 16.926 165 1HA GLY 24 HA2 GLY 24 -3.454 9.433 15.084 166 2HA GLY 24 HA3 GLY 24 -3.197 11.026 15.805 167 H LYS 25 HN LYS 25 -2.412 7.852 17.240 168 HA LYS 25 HA LYS 25 0.306 8.008 16.618 169 1HB LYS 25 HB2 LYS 25 0.194 7.688 19.561 170 2HB LYS 25 HB3 LYS 25 1.467 8.251 18.595 171 1HG LYS 25 HG2 LYS 25 -0.897 10.057 19.094 172 2HG LYS 25 HG3 LYS 25 0.411 9.912 20.241 173 1HD LYS 25 HD2 LYS 25 1.980 10.955 18.927 174 2HD LYS 25 HD3 LYS 25 1.175 10.625 17.411 175 1HE LYS 25 HE2 LYS 25 0.184 12.593 19.535 176 2HE LYS 25 HE3 LYS 25 0.997 12.998 18.014 177 1HZ LYS 25 HNZ1 LYS 25 -0.879 11.910 16.849 178 2HZ LYS 25 HNZ2 LYS 25 -1.725 11.829 18.247 179 3HZ LYS 25 HNZ3 LYS 25 -1.277 13.267 17.602 180 H CYS 26 HN CYS 26 0.773 5.910 16.781 181 HA CYS 26 HA CYS 26 -1.291 4.200 16.329 182 1HB CYS 26 HB2 CYS 26 1.483 2.830 16.620 183 2HB CYS 26 HB3 CYS 26 0.216 2.142 17.347 184 1H NH2 27 HN11 CYS 26 -2.692 2.438 19.084 185 2H NH2 27 HN12 CYS 26 -2.777 2.699 17.341 No H/Q in entry = 185 Start of MODEL 15 Raw file had 192 H/Q atoms Start of MODEL 15 1 1H CYS 1 HN2 CYS 1 9.186 -0.441 9.946 2 2H CYS 1 HN3 CYS 1 8.696 -0.550 8.336 3 3H CYS 1 HN1 CYS 1 9.140 0.893 9.014 4 HA CYS 1 HA CYS 1 6.895 1.018 8.954 5 1HB CYS 1 HB2 CYS 1 5.419 -0.638 9.983 6 2HB CYS 1 HB3 CYS 1 6.292 -1.277 8.729 7 H LYS 2 HN LYS 2 5.562 1.530 10.855 8 HA LYS 2 HA LYS 2 7.283 2.577 13.054 9 1HB LYS 2 HB3 LYS 2 5.050 3.552 11.617 10 2HB LYS 2 HB2 LYS 2 4.314 2.980 12.998 11 1HG LYS 2 HG2 LYS 2 4.713 5.028 13.757 12 2HG LYS 2 HG3 LYS 2 6.197 4.298 14.368 13 1HD LYS 2 HD2 LYS 2 7.555 5.384 12.911 14 2HD LYS 2 HD3 LYS 2 6.512 5.106 11.533 15 1HE LYS 2 HE2 LYS 2 6.109 7.276 13.619 16 2HE LYS 2 HE3 LYS 2 6.689 7.516 11.966 17 1HZ LYS 2 HNZ2 LYS 2 4.061 6.254 12.437 18 2HZ LYS 2 HNZ3 LYS 2 4.241 7.890 12.494 19 3HZ LYS 2 HNZ1 LYS 2 4.497 6.984 11.127 20 H GLY 3 HN GLY 3 6.047 2.632 15.257 21 1HA GLY 3 HA2 GLY 3 3.656 1.303 15.456 22 2HA GLY 3 HA3 GLY 3 4.672 0.073 16.059 23 H LYS 4 HN LYS 4 4.920 0.404 18.260 24 HA LYS 4 HA LYS 4 2.887 1.598 19.371 25 1HB LYS 4 HB2 LYS 4 4.106 -0.178 20.688 26 2HB LYS 4 HB3 LYS 4 5.487 0.914 20.879 27 1HG LYS 4 HG2 LYS 4 4.324 2.240 22.487 28 2HG LYS 4 HG3 LYS 4 2.762 1.533 22.018 29 1HD LYS 4 HD2 LYS 4 3.498 -0.685 22.865 30 2HD LYS 4 HD3 LYS 4 5.082 -0.003 23.258 31 1HE LYS 4 HE2 LYS 4 3.719 -0.194 25.289 32 2HE LYS 4 HE3 LYS 4 3.990 1.518 24.930 33 1HZ LYS 4 HNZ3 LYS 4 1.500 0.060 24.214 34 2HZ LYS 4 HNZ1 LYS 4 1.656 1.100 25.492 35 3HZ LYS 4 HNZ2 LYS 4 1.766 1.606 23.993 36 H GLY 5 HN GLY 5 2.081 3.302 20.221 37 1HA GLY 5 HA2 GLY 5 1.468 5.360 20.104 38 2HA GLY 5 HA3 GLY 5 2.509 5.658 21.420 39 H ALA 6 HN ALA 6 3.739 4.737 18.104 40 HA ALA 6 HA ALA 6 5.256 7.175 18.047 41 1HB ALA 6 HB1 ALA 6 5.856 5.022 17.002 42 2HB ALA 6 HB2 ALA 6 4.452 5.193 15.918 43 3HB ALA 6 HB3 ALA 6 5.818 6.344 15.802 44 HA PRO 7 HA PRO 7 1.956 9.780 16.355 45 1HB PRO 7 HB2 PRO 7 3.380 11.653 14.962 46 2HB PRO 7 HB3 PRO 7 3.194 11.624 16.738 47 1HG PRO 7 HG2 PRO 7 5.533 10.653 15.108 48 2HG PRO 7 HG3 PRO 7 5.503 11.564 16.652 49 1HD PRO 7 HD3 PRO 7 5.915 8.849 16.491 50 2HD PRO 7 HD2 PRO 7 5.146 9.625 17.910 51 H CYS 8 HN CYS 8 0.719 9.028 14.604 52 HA CYS 8 HA CYS 8 2.111 7.812 12.301 53 1HB CYS 8 HB2 CYS 8 0.807 5.758 12.785 54 2HB CYS 8 HB3 CYS 8 1.950 6.141 14.084 55 H ARG 9 HN ARG 9 0.887 7.036 10.649 56 HA ARG 9 HA ARG 9 -1.029 9.155 9.958 57 1HB ARG 9 HB2 ARG 9 1.054 7.719 8.318 58 2HB ARG 9 HB3 ARG 9 0.025 9.093 7.880 59 1HG ARG 9 HG2 ARG 9 1.053 10.101 10.189 60 2HG ARG 9 HG3 ARG 9 2.358 9.004 9.797 61 1HD ARG 9 HD2 ARG 9 2.882 11.136 8.841 62 2HD ARG 9 HD3 ARG 9 2.302 10.191 7.443 63 HE ARG 9 HNE ARG 9 0.056 11.415 8.652 64 1HH1 ARG 9 HN22 ARG 9 2.928 12.538 6.985 65 2HH1 ARG 9 HN21 ARG 9 2.290 14.116 6.618 66 1HH2 ARG 9 HN12 ARG 9 -0.802 13.409 8.277 67 2HH2 ARG 9 HN11 ARG 9 0.036 14.632 7.356 68 H LYS 10 HN LYS 10 -3.093 8.123 9.955 69 HA LYS 10 HA LYS 10 -3.161 5.229 10.414 70 1HB LYS 10 HB2 LYS 10 -5.725 6.744 10.189 71 2HB LYS 10 HB3 LYS 10 -5.169 5.640 11.418 72 1HG LYS 10 HG2 LYS 10 -5.489 7.654 12.494 73 2HG LYS 10 HG3 LYS 10 -3.766 7.733 12.355 74 1HD LYS 10 HD2 LYS 10 -4.628 8.970 9.915 75 2HD LYS 10 HD3 LYS 10 -6.046 9.067 10.857 76 1HE LYS 10 HE2 LYS 10 -4.870 11.137 11.195 77 2HE LYS 10 HE3 LYS 10 -4.736 10.257 12.724 78 1HZ LYS 10 HNZ2 LYS 10 -2.674 10.378 10.611 79 2HZ LYS 10 HNZ3 LYS 10 -2.666 11.338 11.858 80 3HZ LYS 10 HNZ1 LYS 10 -2.394 9.734 12.098 81 H THR 11 HN THR 11 -2.520 5.924 7.603 82 HA THR 11 HA THR 11 -4.909 4.791 6.193 83 HB THR 11 HB THR 11 -3.738 5.878 4.196 84 HG1 THR 11 HOG THR 11 -2.133 7.430 4.809 85 1HG2 THR 11 HG3 THR 11 -5.617 6.999 5.402 86 2HG2 THR 11 HG1 THR 11 -4.452 7.760 6.505 87 3HG2 THR 11 HG2 THR 11 -4.440 8.168 4.778 88 H MET 12 HN MET 12 -1.584 4.819 5.030 89 HA MET 12 HA MET 12 -1.856 2.037 4.320 90 1HB MET 12 HB2 MET 12 0.804 3.660 4.277 91 2HB MET 12 HB3 MET 12 0.507 2.200 3.414 92 1HG MET 12 HG2 MET 12 0.480 4.059 1.829 93 2HG MET 12 HG3 MET 12 -1.175 3.506 1.930 94 1HE MET 12 HE2 MET 12 -0.392 6.082 0.451 95 2HE MET 12 HE3 MET 12 -2.084 5.602 0.741 96 3HE MET 12 HE1 MET 12 -1.552 7.260 1.109 97 H TYR 13 HN TYR 13 -2.119 2.265 7.084 98 HA TYR 13 HA TYR 13 -1.547 0.970 9.039 99 1HB TYR 13 HB2 TYR 13 -1.082 -0.732 6.797 100 2HB TYR 13 HB3 TYR 13 -0.356 -1.093 8.383 101 HD1 TYR 13 HD1 TYR 13 -3.437 0.292 7.055 102 HD2 TYR 13 HD2 TYR 13 -1.831 -2.467 9.908 103 HE1 TYR 13 HE1 TYR 13 -5.666 0.175 8.155 104 HE2 TYR 13 HE2 TYR 13 -4.039 -2.776 10.875 105 HH TYR 13 HOH TYR 13 -6.282 -2.207 10.789 106 H ASP 14 HN ASP 14 -0.104 3.160 8.934 107 HA ASP 14 HA ASP 14 2.769 3.132 8.975 108 1HB ASP 14 HB2 ASP 14 1.376 5.126 9.184 109 2HB ASP 14 HB3 ASP 14 0.612 4.611 10.581 110 H CYS 15 HN CYS 15 0.631 1.749 11.317 111 HA CYS 15 HA CYS 15 2.569 1.526 13.441 112 1HB CYS 15 HB2 CYS 15 -0.177 0.582 12.694 113 2HB CYS 15 HB3 CYS 15 0.277 0.180 14.305 114 H CYS 16 HN CYS 16 2.853 0.043 11.220 115 HA CYS 16 HA CYS 16 3.585 -1.925 10.094 116 1HB CYS 16 HB2 CYS 16 4.437 -2.087 12.886 117 2HB CYS 16 HB3 CYS 16 3.897 -3.611 12.507 118 H SER 17 HN SER 17 1.163 -2.311 12.503 119 HA SER 17 HA SER 17 0.318 -5.100 11.766 120 1HB SER 17 HB2 SER 17 0.826 -5.786 14.033 121 2HB SER 17 HB3 SER 17 2.265 -5.313 13.131 122 HG SER 17 HOG SER 17 2.024 -3.172 14.174 123 H GLY 18 HN GLY 18 -0.164 -3.841 14.637 124 1HA GLY 18 HA2 GLY 18 -3.071 -3.410 14.696 125 2HA GLY 18 HA3 GLY 18 -1.911 -2.746 15.868 126 H SER 19 HN SER 19 -3.633 -0.852 15.409 127 HA SER 19 HA SER 19 -2.788 0.641 12.943 128 1HB SER 19 HB2 SER 19 -5.507 0.995 12.970 129 2HB SER 19 HB3 SER 19 -4.747 -0.467 12.339 130 HG SER 19 HOG SER 19 -6.479 -0.827 13.865 131 H CYS 20 HN CYS 20 -3.216 2.933 12.829 132 HA CYS 20 HA CYS 20 -2.716 4.216 15.343 133 1HB CYS 20 HB2 CYS 20 -1.704 4.701 12.967 134 2HB CYS 20 HB3 CYS 20 -3.279 5.383 12.603 135 H GLY 21 HN GLY 21 -4.845 3.269 16.028 136 1HA GLY 21 HA2 GLY 21 -7.225 4.913 15.199 137 2HA GLY 21 HA3 GLY 21 -7.208 3.315 15.958 138 H ARG 22 HN ARG 22 -5.322 4.229 18.025 139 HA ARG 22 HA ARG 22 -7.410 4.785 19.884 140 1HB ARG 22 HB2 ARG 22 -5.602 3.258 20.228 141 2HB ARG 22 HB3 ARG 22 -4.405 4.543 20.285 142 1HG ARG 22 HG2 ARG 22 -5.792 5.419 22.340 143 2HG ARG 22 HG3 ARG 22 -6.612 3.853 22.264 144 1HD ARG 22 HD2 ARG 22 -3.668 4.427 22.763 145 2HD ARG 22 HD3 ARG 22 -4.825 3.667 23.876 146 HE ARG 22 HNE ARG 22 -4.693 2.041 21.555 147 1HH1 ARG 22 HN11 ARG 22 -2.480 2.959 24.213 148 2HH1 ARG 22 HN12 ARG 22 -1.308 1.773 23.769 149 1HH2 ARG 22 HN21 ARG 22 -3.225 0.399 21.127 150 2HH2 ARG 22 HN22 ARG 22 -1.734 0.287 22.037 151 H ARG 23 HN ARG 23 -4.548 6.706 19.013 152 HA ARG 23 HA ARG 23 -5.722 9.124 20.408 153 1HB ARG 23 HB2 ARG 23 -3.571 9.179 21.677 154 2HB ARG 23 HB3 ARG 23 -4.603 7.790 22.018 155 1HG ARG 23 HG2 ARG 23 -3.276 6.343 20.584 156 2HG ARG 23 HG3 ARG 23 -2.309 7.705 20.027 157 1HD ARG 23 HD2 ARG 23 -1.166 7.844 22.063 158 2HD ARG 23 HD3 ARG 23 -2.402 6.929 22.945 159 HE ARG 23 HNE ARG 23 -1.294 5.320 20.815 160 1HH1 ARG 23 HN11 ARG 23 -0.336 6.533 24.036 161 2HH1 ARG 23 HN12 ARG 23 0.229 4.953 24.533 162 1HH2 ARG 23 HN22 ARG 23 -0.355 3.453 21.362 163 2HH2 ARG 23 HN21 ARG 23 0.289 3.176 22.960 164 H GLY 24 HN GLY 24 -4.954 8.806 17.274 165 1HA GLY 24 HA2 GLY 24 -3.650 9.975 15.770 166 2HA GLY 24 HA3 GLY 24 -3.391 11.229 16.994 167 H LYS 25 HN LYS 25 -2.495 7.847 17.327 168 HA LYS 25 HA LYS 25 0.253 8.040 17.103 169 1HB LYS 25 HB2 LYS 25 0.115 7.390 19.954 170 2HB LYS 25 HB3 LYS 25 1.284 8.170 19.007 171 1HG LYS 25 HG2 LYS 25 -0.009 10.329 18.942 172 2HG LYS 25 HG3 LYS 25 -0.958 9.649 20.277 173 1HD LYS 25 HD2 LYS 25 1.381 9.092 21.321 174 2HD LYS 25 HD3 LYS 25 2.044 10.133 20.068 175 1HE LYS 25 HE2 LYS 25 1.845 11.684 21.773 176 2HE LYS 25 HE3 LYS 25 0.306 11.925 20.934 177 1HZ LYS 25 HNZ1 LYS 25 -0.618 10.324 22.664 178 2HZ LYS 25 HNZ2 LYS 25 0.782 10.368 23.408 179 3HZ LYS 25 HNZ3 LYS 25 -0.083 11.748 23.286 180 H CYS 26 HN CYS 26 0.816 5.891 17.206 181 HA CYS 26 HA CYS 26 -0.967 4.066 16.583 182 1HB CYS 26 HB2 CYS 26 1.701 2.875 17.165 183 2HB CYS 26 HB3 CYS 26 0.506 2.126 18.120 184 1H NH2 27 HN11 CYS 26 -2.595 2.559 17.287 185 2H NH2 27 HN12 CYS 26 -3.067 2.481 18.956 No H/Q in entry = 185 No H/Q in entry = 185
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