NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
525856 | 2l45 | 17229 | cing | 1-original | 7 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 LYS 1 H1 LYS 1 -6.628 -11.042 4.028 2 H2 LYS 1 H2 LYS 1 -7.539 -11.337 5.358 3 H3 LYS 1 H3 LYS 1 -7.046 -12.571 4.392 4 HA LYS 1 HA LYS 1 -5.472 -11.030 6.312 5 HB2 LYS 1 HB2 LYS 1 -5.913 -13.990 5.811 6 HB3 LYS 1 HB3 LYS 1 -4.491 -13.411 6.641 7 HG2 LYS 1 HG2 LYS 1 -5.994 -13.983 8.320 8 HG3 LYS 1 HG3 LYS 1 -5.903 -12.227 8.306 9 HD2 LYS 1 HD2 LYS 1 -8.066 -12.070 7.187 10 HD3 LYS 1 HD3 LYS 1 -8.186 -13.836 7.051 11 HE2 LYS 1 HE2 LYS 1 -7.779 -12.428 9.714 12 HE3 LYS 1 HE3 LYS 1 -9.387 -12.574 9.021 13 HZ1 LYS 1 HZ1 LYS 1 -7.709 -14.967 9.446 14 HZ2 LYS 1 HZ2 LYS 1 -9.314 -14.880 9.152 15 HZ3 LYS 1 HZ3 LYS 1 -8.729 -14.358 10.598 16 H GLY 2 H GLY 2 -3.789 -10.016 5.670 17 HA2 GLY 2 HA2 GLY 2 -1.429 -10.896 4.711 18 HA3 GLY 2 HA3 GLY 2 -2.336 -10.714 3.205 19 H CYS 3 H CYS 3 -1.928 -8.836 2.259 20 HA CYS 3 HA CYS 3 -0.937 -6.406 3.358 21 HB2 CYS 3 HB2 CYS 3 -0.993 -7.270 0.909 22 HB3 CYS 3 HB3 CYS 3 -2.666 -6.765 0.926 23 H TRP 4 H TRP 4 -2.254 -4.433 2.777 24 HA TRP 4 HA TRP 4 -4.840 -4.319 4.309 25 HB2 TRP 4 HB2 TRP 4 -3.268 -2.842 5.278 26 HB3 TRP 4 HB3 TRP 4 -2.536 -2.482 3.755 27 HD1 TRP 4 HD1 TRP 4 -6.186 -1.860 5.021 28 HE1 TRP 4 HE1 TRP 4 -6.752 0.581 4.375 29 HE3 TRP 4 HE3 TRP 4 -1.651 -0.468 3.121 30 HZ2 TRP 4 HZ2 TRP 4 -5.497 2.663 2.949 31 HZ3 TRP 4 HZ3 TRP 4 -1.359 1.731 2.112 32 HH2 TRP 4 HH2 TRP 4 -3.278 3.326 1.931 33 H LYS 5 H LYS 5 -3.245 -3.055 1.353 34 HA LYS 5 HA LYS 5 -5.931 -2.490 0.169 35 HB2 LYS 5 HB2 LYS 5 -5.037 -0.700 -0.972 36 HB3 LYS 5 HB3 LYS 5 -4.276 -0.624 0.598 37 HG2 LYS 5 HG2 LYS 5 -2.452 -0.215 -0.708 38 HG3 LYS 5 HG3 LYS 5 -2.310 -1.953 -0.561 39 HD2 LYS 5 HD2 LYS 5 -1.872 -1.336 -2.848 40 HD3 LYS 5 HD3 LYS 5 -3.409 -2.158 -2.881 41 HE2 LYS 5 HE2 LYS 5 -3.531 0.769 -2.431 42 HE3 LYS 5 HE3 LYS 5 -2.827 0.326 -3.971 43 HZ1 LYS 5 HZ1 LYS 5 -4.775 -0.706 -4.645 44 HZ2 LYS 5 HZ2 LYS 5 -5.276 0.672 -3.933 45 HZ3 LYS 5 HZ3 LYS 5 -5.473 -0.739 -3.127 46 H CYS 6 H CYS 6 -3.146 -4.503 -0.335 47 HA CYS 6 HA CYS 6 -3.644 -4.804 -3.194 48 HB2 CYS 6 HB2 CYS 6 -1.657 -6.252 -1.419 49 HB3 CYS 6 HB3 CYS 6 -1.669 -6.189 -3.183 50 H GLY 7 H GLY 7 -3.530 -7.083 -0.520 51 HA2 GLY 7 HA2 GLY 7 -5.348 -8.535 0.002 52 HA3 GLY 7 HA3 GLY 7 -5.703 -8.727 -1.725 53 H LYS 8 H LYS 8 -2.550 -8.959 -0.119 54 HA LYS 8 HA LYS 8 -2.288 -11.864 -0.714 55 HB2 LYS 8 HB2 LYS 8 -0.128 -9.973 -1.615 56 HB3 LYS 8 HB3 LYS 8 -0.418 -11.625 -2.122 57 HG2 LYS 8 HG2 LYS 8 -2.342 -10.908 -3.480 58 HG3 LYS 8 HG3 LYS 8 -2.135 -9.227 -2.973 59 HD2 LYS 8 HD2 LYS 8 0.139 -10.694 -4.328 60 HD3 LYS 8 HD3 LYS 8 -1.198 -10.031 -5.256 61 HE2 LYS 8 HE2 LYS 8 0.706 -8.504 -5.226 62 HE3 LYS 8 HE3 LYS 8 -0.748 -7.779 -4.563 63 HZ1 LYS 8 HZ1 LYS 8 0.130 -8.089 -2.361 64 HZ2 LYS 8 HZ2 LYS 8 1.262 -7.287 -3.259 65 HZ3 LYS 8 HZ3 LYS 8 1.470 -8.874 -2.924 66 H GLU 9 H GLU 9 -0.624 -12.871 0.563 67 HA GLU 9 HA GLU 9 0.229 -11.487 2.970 68 HB2 GLU 9 HB2 GLU 9 0.786 -14.251 1.855 69 HB3 GLU 9 HB3 GLU 9 1.533 -13.654 3.332 70 HG2 GLU 9 HG2 GLU 9 -0.872 -13.129 4.139 71 HG3 GLU 9 HG3 GLU 9 -1.373 -14.255 2.868 72 H GLY 10 H GLY 10 1.260 -9.971 0.879 73 HA2 GLY 10 HA2 GLY 10 4.091 -10.566 0.405 74 HA3 GLY 10 HA3 GLY 10 3.218 -9.090 -0.024 75 H HIS 11 H HIS 11 2.262 -8.124 2.326 76 HA HIS 11 HA HIS 11 4.039 -8.187 4.552 77 HB2 HIS 11 HB2 HIS 11 4.795 -5.708 4.260 78 HB3 HIS 11 HB3 HIS 11 5.658 -6.941 3.372 79 HD1 HIS 11 HD1 HIS 11 6.232 -5.931 1.005 80 HD2 HIS 11 HD2 HIS 11 2.466 -4.790 2.532 81 HE1 HIS 11 HE1 HIS 11 5.121 -4.406 -0.722 82 H GLN 12 H GLN 12 3.645 -5.654 5.521 83 HA GLN 12 HA GLN 12 0.699 -5.144 5.830 84 HB2 GLN 12 HB2 GLN 12 3.076 -5.429 7.661 85 HB3 GLN 12 HB3 GLN 12 2.053 -4.075 7.947 86 HG2 GLN 12 HG2 GLN 12 0.091 -5.550 8.246 87 HG3 GLN 12 HG3 GLN 12 1.048 -6.950 7.749 88 HE21 GLN 12 HE21 GLN 12 0.839 -4.392 10.333 89 HE22 GLN 12 HE22 GLN 12 1.542 -5.429 11.542 90 H MET 13 H MET 13 0.355 -2.933 6.737 91 HA MET 13 HA MET 13 0.548 -1.281 4.499 92 HB2 MET 13 HB2 MET 13 0.155 -0.206 7.276 93 HB3 MET 13 HB3 MET 13 -0.461 0.380 5.703 94 HG2 MET 13 HG2 MET 13 -2.305 -0.740 5.951 95 HG3 MET 13 HG3 MET 13 -1.456 -2.199 6.024 96 HE1 MET 13 HE1 MET 13 -2.557 -3.741 7.758 97 HE2 MET 13 HE2 MET 13 -0.884 -3.510 8.310 98 HE3 MET 13 HE3 MET 13 -2.216 -3.480 9.471 99 H LYS 14 H LYS 14 2.738 -1.221 7.331 100 HA LYS 14 HA LYS 14 4.133 1.179 6.518 101 HB2 LYS 14 HB2 LYS 14 4.668 -1.117 8.367 102 HB3 LYS 14 HB3 LYS 14 5.921 0.059 8.086 103 HG2 LYS 14 HG2 LYS 14 4.731 1.808 9.114 104 HG3 LYS 14 HG3 LYS 14 3.167 1.053 8.871 105 HD2 LYS 14 HD2 LYS 14 4.849 -0.689 10.513 106 HD3 LYS 14 HD3 LYS 14 4.859 0.933 11.179 107 HE2 LYS 14 HE2 LYS 14 3.125 -0.599 12.135 108 HE3 LYS 14 HE3 LYS 14 2.498 0.935 11.529 109 HZ1 LYS 14 HZ1 LYS 14 1.590 -0.105 9.675 110 HZ2 LYS 14 HZ2 LYS 14 1.198 -1.075 10.918 111 HZ3 LYS 14 HZ3 LYS 14 2.427 -1.553 9.953 112 H ASP 15 H ASP 15 4.204 -1.968 5.242 113 HA ASP 15 HA ASP 15 6.764 -1.394 3.774 114 HB2 ASP 15 HB2 ASP 15 5.563 -3.771 4.992 115 HB3 ASP 15 HB3 ASP 15 6.145 -4.017 3.330 116 H CYS 16 H CYS 16 3.340 -1.821 3.417 117 HA CYS 16 HA CYS 16 3.418 -1.940 0.520 118 HB2 CYS 16 HB2 CYS 16 1.725 -3.116 2.005 119 HB3 CYS 16 HB3 CYS 16 1.056 -1.671 2.348 120 H THR 17 H THR 17 1.728 0.238 2.726 121 HA THR 17 HA THR 17 1.043 2.350 2.657 122 HB THR 17 HB THR 17 2.522 4.067 2.431 123 HG1 THR 17 HG1 THR 17 3.887 2.491 0.528 124 HG21 THR 17 HG21 THR 17 4.626 3.377 3.379 125 HG22 THR 17 HG22 THR 17 4.437 1.735 2.733 126 HG23 THR 17 HG23 THR 17 3.379 2.340 4.021 127 H GLU 18 H GLU 18 0.606 0.645 0.033 128 HA GLU 18 HA GLU 18 1.026 2.521 -1.997 129 HB2 GLU 18 HB2 GLU 18 -0.192 -0.234 -1.903 130 HB3 GLU 18 HB3 GLU 18 -0.067 0.609 -3.435 131 HG2 GLU 18 HG2 GLU 18 2.267 0.054 -1.640 132 HG3 GLU 18 HG3 GLU 18 1.742 -0.997 -2.948 133 H ARG 19 H ARG 19 -1.333 3.332 -0.201 134 HA ARG 19 HA ARG 19 -3.325 4.158 -0.226 135 HB2 ARG 19 HB2 ARG 19 -2.173 5.662 -1.889 136 HB3 ARG 19 HB3 ARG 19 -2.722 4.654 -3.205 137 HG2 ARG 19 HG2 ARG 19 -4.952 5.613 -1.570 138 HG3 ARG 19 HG3 ARG 19 -3.913 6.930 -2.125 139 HD2 ARG 19 HD2 ARG 19 -5.317 4.894 -3.892 140 HD3 ARG 19 HD3 ARG 19 -5.750 6.585 -3.665 141 HE ARG 19 HE ARG 19 -3.152 6.730 -4.590 142 HH11 ARG 19 HH11 ARG 19 -6.072 5.246 -5.934 143 HH12 ARG 19 HH12 ARG 19 -5.462 5.468 -7.556 144 HH21 ARG 19 HH21 ARG 19 -2.552 6.955 -6.705 145 HH22 ARG 19 HH22 ARG 19 -3.599 6.312 -7.953 146 H5' DT 20 H5' DT 20 10.159 0.206 1.697 147 H5'' DT 20 H5'' DT 20 8.552 0.873 1.943 148 H4' DT 20 H4' DT 20 10.379 2.569 1.926 149 H3' DT 20 H3' DT 20 7.825 2.786 0.742 150 H2' DT 20 H2' DT 20 8.696 2.676 -1.459 151 H2'' DT 20 H2'' DT 20 8.742 4.455 -1.192 152 H1' DT 20 H1' DT 20 11.025 4.304 -0.368 153 H3 DT 20 H3 DT 20 12.343 5.215 -4.608 154 H71 DT 20 H71 DT 20 12.954 0.439 -5.054 155 H72 DT 20 H72 DT 20 11.310 0.586 -5.682 156 H73 DT 20 H73 DT 20 11.595 -0.180 -4.097 157 H6 DT 20 H6 DT 20 10.988 1.182 -2.325 158 HO5' DT 20 HO5' DT 20 8.303 -0.517 0.259 159 H5' DA 21 H5' DA 21 8.269 6.872 -0.483 160 H5'' DA 21 H5'' DA 21 7.185 7.765 0.594 161 H4' DA 21 H4' DA 21 6.470 8.338 -1.521 162 H3' DA 21 H3' DA 21 4.671 6.279 -0.283 163 H2' DA 21 H2' DA 21 3.407 6.026 -2.194 164 H2'' DA 21 H2'' DA 21 3.937 7.513 -2.901 165 H1' DA 21 H1' DA 21 5.399 6.149 -4.094 166 H8 DA 21 H8 DA 21 3.827 4.180 -1.477 167 H61 DA 21 H61 DA 21 7.732 -0.459 -3.150 168 H62 DA 21 H62 DA 21 6.350 -0.142 -2.082 169 H2 DA 21 H2 DA 21 8.955 3.050 -5.194 170 H5' DC 22 H5' DC 22 1.637 9.931 -0.034 171 H5'' DC 22 H5'' DC 22 1.925 10.373 1.642 172 H4' DC 22 H4' DC 22 -0.232 10.308 1.884 173 H3' DC 22 H3' DC 22 0.522 7.808 2.768 174 H2' DC 22 H2' DC 22 -0.067 6.357 1.120 175 H2'' DC 22 H2'' DC 22 -1.741 6.755 1.477 176 H1' DC 22 H1' DC 22 -2.019 7.902 -0.448 177 H41 DC 22 H41 DC 22 1.642 7.176 -5.568 178 H42 DC 22 H42 DC 22 2.051 5.576 -4.936 179 H5 DC 22 H5 DC 22 1.237 4.845 -2.787 180 H6 DC 22 H6 DC 22 0.164 5.567 -0.743 181 H5' DG 23 H5' DG 23 -3.040 7.060 3.951 182 H5'' DG 23 H5'' DG 23 -3.442 6.766 5.609 183 H4' DG 23 H4' DG 23 -3.061 4.815 3.798 184 H3' DG 23 H3' DG 23 -2.532 4.797 6.715 185 H2' DG 23 H2' DG 23 -1.225 3.001 6.712 186 H2'' DG 23 H2'' DG 23 -2.060 2.129 5.425 187 H1' DG 23 H1' DG 23 -0.628 2.997 3.836 188 H8 DG 23 H8 DG 23 0.858 1.817 6.339 189 H1 DG 23 H1 DG 23 4.696 6.835 5.170 190 H21 DG 23 H21 DG 23 3.493 8.480 4.373 191 H22 DG 23 H22 DG 23 1.729 8.349 4.295 192 H5' DC 24 H5' DC 24 -7.053 6.823 4.649 193 H5'' DC 24 H5'' DC 24 -7.429 5.139 4.374 194 H4' DC 24 H4' DC 24 -7.669 5.840 2.288 195 H3' DC 24 H3' DC 24 -5.129 4.561 2.651 196 H2' DC 24 H2' DC 24 -4.011 6.614 2.243 197 H2'' DC 24 H2'' DC 24 -4.016 5.872 0.612 198 H1' DC 24 H1' DC 24 -6.115 6.737 0.167 199 H41 DC 24 H41 DC 24 -2.627 12.323 -0.202 200 H42 DC 24 H42 DC 24 -3.237 12.074 -1.850 201 H5 DC 24 H5 DC 24 -4.652 10.190 -2.399 202 H6 DC 24 H6 DC 24 -5.727 8.219 -1.511 203 H5' DC 25 H5' DC 25 -10.155 3.678 -0.698 204 H5'' DC 25 H5'' DC 25 -8.663 3.436 -1.602 205 H4' DC 25 H4' DC 25 -10.155 4.898 -2.787 206 H3' DC 25 H3' DC 25 -7.400 5.526 -2.201 207 HO3' DC 25 HO3' DC 25 -7.862 6.830 -4.291 208 H2' DC 25 H2' DC 25 -7.907 7.428 -0.994 209 H2'' DC 25 H2'' DC 25 -8.041 8.177 -2.614 210 H1' DC 25 H1' DC 25 -10.372 7.703 -2.759 211 H41 DC 25 H41 DC 25 -12.612 12.016 1.130 212 H42 DC 25 H42 DC 25 -11.368 11.742 2.353 213 H5 DC 25 H5 DC 25 -9.615 10.154 2.019 214 H6 DC 25 H6 DC 25 -8.898 8.285 0.667 Start of MODEL 2 1 H1 LYS 1 H1 LYS 1 -5.527 -10.183 6.503 2 H2 LYS 1 H2 LYS 1 -7.058 -10.753 6.554 3 H3 LYS 1 H3 LYS 1 -6.651 -9.555 5.498 4 HA LYS 1 HA LYS 1 -5.815 -12.371 5.392 5 HB2 LYS 1 HB2 LYS 1 -7.346 -10.720 3.359 6 HB3 LYS 1 HB3 LYS 1 -6.976 -12.427 3.220 7 HG2 LYS 1 HG2 LYS 1 -8.638 -11.502 5.559 8 HG3 LYS 1 HG3 LYS 1 -9.352 -11.498 3.956 9 HD2 LYS 1 HD2 LYS 1 -8.950 -13.890 3.700 10 HD3 LYS 1 HD3 LYS 1 -8.201 -13.981 5.302 11 HE2 LYS 1 HE2 LYS 1 -11.028 -12.925 4.830 12 HE3 LYS 1 HE3 LYS 1 -10.691 -14.637 5.116 13 HZ1 LYS 1 HZ1 LYS 1 -11.309 -13.337 7.125 14 HZ2 LYS 1 HZ2 LYS 1 -9.914 -12.517 7.028 15 HZ3 LYS 1 HZ3 LYS 1 -9.893 -14.171 7.257 16 H GLY 2 H GLY 2 -3.754 -10.402 5.784 17 HA2 GLY 2 HA2 GLY 2 -1.595 -10.827 4.779 18 HA3 GLY 2 HA3 GLY 2 -2.337 -10.749 3.186 19 H CYS 3 H CYS 3 -1.889 -8.913 2.073 20 HA CYS 3 HA CYS 3 -0.787 -6.527 3.264 21 HB2 CYS 3 HB2 CYS 3 -1.004 -7.450 0.685 22 HB3 CYS 3 HB3 CYS 3 -2.291 -6.257 0.742 23 H TRP 4 H TRP 4 -1.836 -4.495 3.298 24 HA TRP 4 HA TRP 4 -4.473 -4.513 4.582 25 HB2 TRP 4 HB2 TRP 4 -2.899 -3.040 5.490 26 HB3 TRP 4 HB3 TRP 4 -2.263 -2.586 3.948 27 HD1 TRP 4 HD1 TRP 4 -5.744 -2.077 5.648 28 HE1 TRP 4 HE1 TRP 4 -6.423 0.362 5.235 29 HE3 TRP 4 HE3 TRP 4 -1.600 -0.582 3.094 30 HZ2 TRP 4 HZ2 TRP 4 -5.403 2.543 3.776 31 HZ3 TRP 4 HZ3 TRP 4 -1.486 1.632 2.137 32 HH2 TRP 4 HH2 TRP 4 -3.391 3.244 2.349 33 H LYS 5 H LYS 5 -3.190 -3.387 1.469 34 HA LYS 5 HA LYS 5 -5.987 -2.830 0.538 35 HB2 LYS 5 HB2 LYS 5 -5.307 -0.965 -0.621 36 HB3 LYS 5 HB3 LYS 5 -4.341 -0.893 0.841 37 HG2 LYS 5 HG2 LYS 5 -2.735 -0.348 -0.660 38 HG3 LYS 5 HG3 LYS 5 -2.498 -2.073 -0.575 39 HD2 LYS 5 HD2 LYS 5 -2.361 -1.454 -2.863 40 HD3 LYS 5 HD3 LYS 5 -3.904 -2.268 -2.742 41 HE2 LYS 5 HE2 LYS 5 -3.811 0.738 -2.369 42 HE3 LYS 5 HE3 LYS 5 -3.507 0.120 -3.963 43 HZ1 LYS 5 HZ1 LYS 5 -5.629 -0.144 -4.278 44 HZ2 LYS 5 HZ2 LYS 5 -5.978 0.496 -2.806 45 HZ3 LYS 5 HZ3 LYS 5 -5.865 -1.133 -3.007 46 H CYS 6 H CYS 6 -2.908 -4.299 -0.399 47 HA CYS 6 HA CYS 6 -3.688 -4.881 -3.028 48 HB2 CYS 6 HB2 CYS 6 -1.539 -6.336 -1.458 49 HB3 CYS 6 HB3 CYS 6 -1.616 -5.946 -3.180 50 H GLY 7 H GLY 7 -3.548 -6.986 -0.166 51 HA2 GLY 7 HA2 GLY 7 -4.945 -8.761 0.411 52 HA3 GLY 7 HA3 GLY 7 -5.585 -8.772 -1.237 53 H LYS 8 H LYS 8 -2.167 -9.049 -0.262 54 HA LYS 8 HA LYS 8 -2.076 -11.735 -1.573 55 HB2 LYS 8 HB2 LYS 8 -0.044 -9.561 -1.974 56 HB3 LYS 8 HB3 LYS 8 -0.178 -11.082 -2.848 57 HG2 LYS 8 HG2 LYS 8 -2.336 -10.368 -3.820 58 HG3 LYS 8 HG3 LYS 8 -2.176 -8.776 -3.061 59 HD2 LYS 8 HD2 LYS 8 0.001 -9.859 -4.862 60 HD3 LYS 8 HD3 LYS 8 -1.459 -9.134 -5.531 61 HE2 LYS 8 HE2 LYS 8 0.442 -7.569 -5.430 62 HE3 LYS 8 HE3 LYS 8 -0.995 -7.006 -4.587 63 HZ1 LYS 8 HZ1 LYS 8 1.129 -6.698 -3.298 64 HZ2 LYS 8 HZ2 LYS 8 1.350 -8.297 -3.279 65 HZ3 LYS 8 HZ3 LYS 8 0.083 -7.662 -2.485 66 H GLU 9 H GLU 9 -1.625 -10.809 1.345 67 HA GLU 9 HA GLU 9 -0.155 -11.253 3.116 68 HB2 GLU 9 HB2 GLU 9 -0.043 -13.788 1.475 69 HB3 GLU 9 HB3 GLU 9 0.445 -13.649 3.164 70 HG2 GLU 9 HG2 GLU 9 -1.789 -13.146 3.884 71 HG3 GLU 9 HG3 GLU 9 -2.348 -12.862 2.239 72 H GLY 10 H GLY 10 1.236 -9.741 1.039 73 HA2 GLY 10 HA2 GLY 10 3.932 -10.849 0.842 74 HA3 GLY 10 HA3 GLY 10 3.329 -9.337 0.160 75 H HIS 11 H HIS 11 2.307 -8.116 2.499 76 HA HIS 11 HA HIS 11 4.206 -8.076 4.654 77 HB2 HIS 11 HB2 HIS 11 4.928 -5.647 4.193 78 HB3 HIS 11 HB3 HIS 11 5.688 -6.884 3.213 79 HD1 HIS 11 HD1 HIS 11 5.947 -5.876 0.806 80 HD2 HIS 11 HD2 HIS 11 2.362 -4.795 2.745 81 HE1 HIS 11 HE1 HIS 11 4.544 -4.513 -0.842 82 H GLN 12 H GLN 12 3.852 -5.591 5.634 83 HA GLN 12 HA GLN 12 0.917 -5.087 6.018 84 HB2 GLN 12 HB2 GLN 12 3.127 -5.701 7.835 85 HB3 GLN 12 HB3 GLN 12 2.599 -4.063 8.063 86 HG2 GLN 12 HG2 GLN 12 0.288 -4.864 8.521 87 HG3 GLN 12 HG3 GLN 12 0.757 -6.501 8.047 88 HE21 GLN 12 HE21 GLN 12 1.210 -4.003 10.642 89 HE22 GLN 12 HE22 GLN 12 1.922 -5.168 11.740 90 H MET 13 H MET 13 0.652 -2.853 6.993 91 HA MET 13 HA MET 13 0.642 -1.286 4.700 92 HB2 MET 13 HB2 MET 13 0.354 -0.003 7.401 93 HB3 MET 13 HB3 MET 13 -0.509 0.267 5.863 94 HG2 MET 13 HG2 MET 13 -2.108 -0.865 7.075 95 HG3 MET 13 HG3 MET 13 -1.316 -2.120 6.192 96 HE1 MET 13 HE1 MET 13 -2.526 -3.860 7.771 97 HE2 MET 13 HE2 MET 13 -2.461 -3.821 9.524 98 HE3 MET 13 HE3 MET 13 -3.275 -2.538 8.640 99 H LYS 14 H LYS 14 2.973 -1.137 7.326 100 HA LYS 14 HA LYS 14 4.298 1.309 6.549 101 HB2 LYS 14 HB2 LYS 14 4.924 -1.058 8.285 102 HB3 LYS 14 HB3 LYS 14 6.177 0.110 7.955 103 HG2 LYS 14 HG2 LYS 14 5.094 1.833 9.117 104 HG3 LYS 14 HG3 LYS 14 3.494 1.154 8.905 105 HD2 LYS 14 HD2 LYS 14 5.205 -0.645 10.499 106 HD3 LYS 14 HD3 LYS 14 5.164 0.964 11.184 107 HE2 LYS 14 HE2 LYS 14 3.448 -0.575 12.123 108 HE3 LYS 14 HE3 LYS 14 2.785 0.931 11.470 109 HZ1 LYS 14 HZ1 LYS 14 1.589 -1.199 10.870 110 HZ2 LYS 14 HZ2 LYS 14 2.861 -1.561 9.901 111 HZ3 LYS 14 HZ3 LYS 14 1.922 -0.170 9.647 112 H ASP 15 H ASP 15 4.424 -1.922 5.297 113 HA ASP 15 HA ASP 15 6.845 -1.312 3.670 114 HB2 ASP 15 HB2 ASP 15 5.640 -3.681 4.900 115 HB3 ASP 15 HB3 ASP 15 6.100 -3.912 3.204 116 H CYS 16 H CYS 16 3.379 -1.793 3.427 117 HA CYS 16 HA CYS 16 3.248 -2.037 0.562 118 HB2 CYS 16 HB2 CYS 16 1.599 -3.097 2.076 119 HB3 CYS 16 HB3 CYS 16 1.185 -1.635 2.728 120 H THR 17 H THR 17 1.772 0.317 2.710 121 HA THR 17 HA THR 17 0.748 2.282 2.221 122 HB THR 17 HB THR 17 2.616 2.976 3.367 123 HG1 THR 17 HG1 THR 17 1.995 4.893 2.912 124 HG21 THR 17 HG21 THR 17 4.191 2.852 0.821 125 HG22 THR 17 HG22 THR 17 4.524 2.085 2.380 126 HG23 THR 17 HG23 THR 17 4.701 3.837 2.219 127 H GLU 18 H GLU 18 0.299 0.628 0.032 128 HA GLU 18 HA GLU 18 0.683 2.354 -2.336 129 HB2 GLU 18 HB2 GLU 18 -0.430 -0.439 -2.020 130 HB3 GLU 18 HB3 GLU 18 -0.269 0.393 -3.559 131 HG2 GLU 18 HG2 GLU 18 1.984 -0.307 -1.716 132 HG3 GLU 18 HG3 GLU 18 1.557 -1.175 -3.182 133 H ARG 19 H ARG 19 -1.427 3.201 -0.334 134 HA ARG 19 HA ARG 19 -3.327 4.108 -0.155 135 HB2 ARG 19 HB2 ARG 19 -3.625 3.871 -3.186 136 HB3 ARG 19 HB3 ARG 19 -4.597 4.882 -2.147 137 HG2 ARG 19 HG2 ARG 19 -2.977 6.527 -1.976 138 HG3 ARG 19 HG3 ARG 19 -1.651 5.427 -2.460 139 HD2 ARG 19 HD2 ARG 19 -2.286 5.401 -4.704 140 HD3 ARG 19 HD3 ARG 19 -3.929 5.962 -4.370 141 HE ARG 19 HE ARG 19 -2.273 8.081 -3.601 142 HH11 ARG 19 HH11 ARG 19 -2.653 6.339 -6.657 143 HH12 ARG 19 HH12 ARG 19 -2.446 7.843 -7.557 144 HH21 ARG 19 HH21 ARG 19 -2.121 9.902 -4.907 145 HH22 ARG 19 HH22 ARG 19 -2.228 9.674 -6.651 146 H5' DT 20 H5' DT 20 8.833 8.848 5.230 147 H5'' DT 20 H5'' DT 20 8.115 9.009 3.622 148 H4' DT 20 H4' DT 20 10.178 7.685 3.560 149 H3' DT 20 H3' DT 20 7.631 6.729 2.557 150 H2' DT 20 H2' DT 20 7.734 4.759 3.731 151 H2'' DT 20 H2'' DT 20 8.882 4.275 2.460 152 H1' DT 20 H1' DT 20 10.775 5.012 3.843 153 H3 DT 20 H3 DT 20 10.280 3.069 8.446 154 H71 DT 20 H71 DT 20 8.634 -0.445 5.684 155 H72 DT 20 H72 DT 20 10.307 -0.482 5.124 156 H73 DT 20 H73 DT 20 9.020 0.126 4.050 157 H6 DT 20 H6 DT 20 9.346 2.393 3.767 158 HO5' DT 20 HO5' DT 20 6.547 8.549 5.245 159 H5' DA 21 H5' DA 21 7.839 8.895 -0.396 160 H5'' DA 21 H5'' DA 21 7.247 8.609 1.241 161 H4' DA 21 H4' DA 21 5.578 9.700 -0.204 162 H3' DA 21 H3' DA 21 5.117 7.072 1.055 163 H2' DA 21 H2' DA 21 3.215 6.452 -0.165 164 H2'' DA 21 H2'' DA 21 2.949 8.055 -0.785 165 H1' DA 21 H1' DA 21 4.054 7.234 -2.649 166 H8 DA 21 H8 DA 21 4.414 4.836 -0.089 167 H61 DA 21 H61 DA 21 8.970 2.053 -3.414 168 H62 DA 21 H62 DA 21 7.892 1.812 -2.053 169 H2 DA 21 H2 DA 21 8.291 5.985 -5.093 170 H5' DC 22 H5' DC 22 0.247 10.285 -0.128 171 H5'' DC 22 H5'' DC 22 0.543 10.975 1.470 172 H4' DC 22 H4' DC 22 -1.479 10.251 1.907 173 H3' DC 22 H3' DC 22 0.331 8.334 2.878 174 H2' DC 22 H2' DC 22 -0.237 6.332 1.844 175 H2'' DC 22 H2'' DC 22 -1.925 6.598 2.235 176 H1' DC 22 H1' DC 22 -2.313 6.954 0.043 177 H41 DC 22 H41 DC 22 1.852 7.365 -4.766 178 H42 DC 22 H42 DC 22 2.495 5.874 -4.027 179 H5 DC 22 H5 DC 22 1.831 5.114 -1.952 180 H6 DC 22 H6 DC 22 0.468 5.531 0.025 181 H5' DG 23 H5' DG 23 -3.064 6.878 4.240 182 H5'' DG 23 H5'' DG 23 -3.369 6.537 5.932 183 H4' DG 23 H4' DG 23 -3.180 4.628 4.080 184 H3' DG 23 H3' DG 23 -2.407 4.589 6.951 185 H2' DG 23 H2' DG 23 -1.081 2.779 6.800 186 H2'' DG 23 H2'' DG 23 -1.987 1.999 5.516 187 H1' DG 23 H1' DG 23 -0.589 2.843 3.924 188 H8 DG 23 H8 DG 23 0.964 1.825 6.428 189 H1 DG 23 H1 DG 23 4.664 6.856 4.976 190 H21 DG 23 H21 DG 23 3.386 8.404 3.877 191 H22 DG 23 H22 DG 23 1.652 8.168 3.948 192 H5' DC 24 H5' DC 24 -7.016 6.638 5.044 193 H5'' DC 24 H5'' DC 24 -7.472 4.951 4.864 194 H4' DC 24 H4' DC 24 -7.839 5.557 2.762 195 H3' DC 24 H3' DC 24 -5.281 4.291 3.002 196 H2' DC 24 H2' DC 24 -4.178 6.330 2.498 197 H2'' DC 24 H2'' DC 24 -4.257 5.517 0.892 198 H1' DC 24 H1' DC 24 -6.372 6.341 0.508 199 H41 DC 24 H41 DC 24 -4.132 12.433 -0.296 200 H42 DC 24 H42 DC 24 -4.701 11.913 -1.888 201 H5 DC 24 H5 DC 24 -5.324 9.648 -2.344 202 H6 DC 24 H6 DC 24 -5.841 7.506 -1.328 203 H5' DC 25 H5' DC 25 -10.611 3.322 0.258 204 H5'' DC 25 H5'' DC 25 -9.209 3.100 -0.793 205 H4' DC 25 H4' DC 25 -10.737 4.679 -1.792 206 H3' DC 25 H3' DC 25 -7.940 5.241 -1.252 207 HO3' DC 25 HO3' DC 25 -8.053 6.041 -3.322 208 H2' DC 25 H2' DC 25 -8.398 7.225 -0.083 209 H2'' DC 25 H2'' DC 25 -8.639 7.895 -1.725 210 H1' DC 25 H1' DC 25 -10.989 7.404 -1.677 211 H41 DC 25 H41 DC 25 -11.648 12.436 2.012 212 H42 DC 25 H42 DC 25 -11.615 11.468 3.490 213 H5 DC 25 H5 DC 25 -11.257 9.082 3.434 214 H6 DC 25 H6 DC 25 -10.779 7.171 1.961 Start of MODEL 3 1 H1 LYS 1 H1 LYS 1 -7.065 -11.747 3.683 2 H2 LYS 1 H2 LYS 1 -7.829 -12.061 5.070 3 H3 LYS 1 H3 LYS 1 -6.839 -13.203 4.420 4 HA LYS 1 HA LYS 1 -6.130 -10.639 5.660 5 HB2 LYS 1 HB2 LYS 1 -5.100 -13.432 6.334 6 HB3 LYS 1 HB3 LYS 1 -4.740 -11.928 7.187 7 HG2 LYS 1 HG2 LYS 1 -7.285 -11.712 7.539 8 HG3 LYS 1 HG3 LYS 1 -7.393 -13.402 7.047 9 HD2 LYS 1 HD2 LYS 1 -5.831 -12.299 9.428 10 HD3 LYS 1 HD3 LYS 1 -7.423 -13.028 9.477 11 HE2 LYS 1 HE2 LYS 1 -6.087 -14.705 10.247 12 HE3 LYS 1 HE3 LYS 1 -6.378 -15.193 8.579 13 HZ1 LYS 1 HZ1 LYS 1 -3.968 -15.177 9.626 14 HZ2 LYS 1 HZ2 LYS 1 -3.972 -13.603 9.252 15 HZ3 LYS 1 HZ3 LYS 1 -4.124 -14.716 8.057 16 H GLY 2 H GLY 2 -3.750 -10.230 5.839 17 HA2 GLY 2 HA2 GLY 2 -1.540 -10.958 4.746 18 HA3 GLY 2 HA3 GLY 2 -2.378 -10.744 3.215 19 H CYS 3 H CYS 3 -2.419 -8.796 2.336 20 HA CYS 3 HA CYS 3 -1.039 -6.481 3.450 21 HB2 CYS 3 HB2 CYS 3 -1.011 -7.210 1.002 22 HB3 CYS 3 HB3 CYS 3 -2.697 -6.812 0.952 23 H TRP 4 H TRP 4 -2.320 -4.458 2.871 24 HA TRP 4 HA TRP 4 -4.926 -4.268 4.364 25 HB2 TRP 4 HB2 TRP 4 -3.432 -2.793 5.397 26 HB3 TRP 4 HB3 TRP 4 -2.500 -2.614 3.951 27 HD1 TRP 4 HD1 TRP 4 -6.163 -1.440 4.673 28 HE1 TRP 4 HE1 TRP 4 -6.256 0.998 3.861 29 HE3 TRP 4 HE3 TRP 4 -1.307 -0.884 3.271 30 HZ2 TRP 4 HZ2 TRP 4 -4.394 2.967 2.808 31 HZ3 TRP 4 HZ3 TRP 4 -0.527 1.153 2.289 32 HH2 TRP 4 HH2 TRP 4 -2.033 3.161 2.031 33 H LYS 5 H LYS 5 -3.233 -3.321 1.340 34 HA LYS 5 HA LYS 5 -5.894 -2.603 0.167 35 HB2 LYS 5 HB2 LYS 5 -5.111 -0.714 -0.747 36 HB3 LYS 5 HB3 LYS 5 -4.207 -0.756 0.729 37 HG2 LYS 5 HG2 LYS 5 -2.644 -0.069 -0.797 38 HG3 LYS 5 HG3 LYS 5 -2.278 -1.769 -0.642 39 HD2 LYS 5 HD2 LYS 5 -2.067 -1.060 -2.939 40 HD3 LYS 5 HD3 LYS 5 -3.352 -2.205 -2.856 41 HE2 LYS 5 HE2 LYS 5 -3.820 0.825 -2.915 42 HE3 LYS 5 HE3 LYS 5 -3.587 -0.149 -4.354 43 HZ1 LYS 5 HZ1 LYS 5 -5.484 -1.602 -3.338 44 HZ2 LYS 5 HZ2 LYS 5 -5.858 -0.252 -4.187 45 HZ3 LYS 5 HZ3 LYS 5 -5.878 -0.200 -2.554 46 H CYS 6 H CYS 6 -2.987 -4.433 -0.415 47 HA CYS 6 HA CYS 6 -3.414 -4.704 -3.249 48 HB2 CYS 6 HB2 CYS 6 -1.522 -6.248 -1.450 49 HB3 CYS 6 HB3 CYS 6 -1.451 -6.081 -3.216 50 H GLY 7 H GLY 7 -3.585 -6.900 -0.536 51 HA2 GLY 7 HA2 GLY 7 -5.357 -8.357 -0.117 52 HA3 GLY 7 HA3 GLY 7 -5.613 -8.615 -1.858 53 H LYS 8 H LYS 8 -2.505 -8.850 -0.169 54 HA LYS 8 HA LYS 8 -2.308 -11.783 -0.697 55 HB2 LYS 8 HB2 LYS 8 -0.194 -9.836 -1.593 56 HB3 LYS 8 HB3 LYS 8 -0.425 -11.514 -2.090 57 HG2 LYS 8 HG2 LYS 8 -2.411 -10.844 -3.392 58 HG3 LYS 8 HG3 LYS 8 -2.180 -9.148 -2.953 59 HD2 LYS 8 HD2 LYS 8 0.017 -10.682 -4.357 60 HD3 LYS 8 HD3 LYS 8 -1.348 -9.999 -5.231 61 HE2 LYS 8 HE2 LYS 8 0.576 -8.524 -5.319 62 HE3 LYS 8 HE3 LYS 8 -0.815 -7.750 -4.577 63 HZ1 LYS 8 HZ1 LYS 8 1.313 -7.330 -3.423 64 HZ2 LYS 8 HZ2 LYS 8 1.439 -8.933 -3.057 65 HZ3 LYS 8 HZ3 LYS 8 0.200 -8.048 -2.440 66 H GLU 9 H GLU 9 -0.598 -12.816 0.555 67 HA GLU 9 HA GLU 9 0.304 -11.337 2.927 68 HB2 GLU 9 HB2 GLU 9 0.879 -14.178 2.050 69 HB3 GLU 9 HB3 GLU 9 1.416 -13.435 3.560 70 HG2 GLU 9 HG2 GLU 9 -1.046 -12.969 4.068 71 HG3 GLU 9 HG3 GLU 9 -1.419 -14.094 2.751 72 H GLY 10 H GLY 10 1.334 -9.880 0.966 73 HA2 GLY 10 HA2 GLY 10 4.170 -10.564 0.507 74 HA3 GLY 10 HA3 GLY 10 3.345 -9.073 0.050 75 H HIS 11 H HIS 11 2.319 -8.066 2.356 76 HA HIS 11 HA HIS 11 4.056 -8.050 4.629 77 HB2 HIS 11 HB2 HIS 11 4.851 -5.627 4.235 78 HB3 HIS 11 HB3 HIS 11 5.716 -6.884 3.367 79 HD1 HIS 11 HD1 HIS 11 6.322 -5.700 1.074 80 HD2 HIS 11 HD2 HIS 11 2.508 -4.794 2.529 81 HE1 HIS 11 HE1 HIS 11 5.117 -4.332 -0.734 82 H GLN 12 H GLN 12 3.699 -5.663 5.639 83 HA GLN 12 HA GLN 12 0.752 -5.080 5.832 84 HB2 GLN 12 HB2 GLN 12 3.009 -5.463 7.701 85 HB3 GLN 12 HB3 GLN 12 2.202 -3.957 7.930 86 HG2 GLN 12 HG2 GLN 12 0.104 -5.083 8.445 87 HG3 GLN 12 HG3 GLN 12 0.730 -6.621 7.822 88 HE21 GLN 12 HE21 GLN 12 0.897 -4.359 10.631 89 HE22 GLN 12 HE22 GLN 12 1.878 -5.446 11.597 90 H MET 13 H MET 13 0.437 -2.854 6.690 91 HA MET 13 HA MET 13 0.680 -1.189 4.475 92 HB2 MET 13 HB2 MET 13 0.169 -0.046 7.197 93 HB3 MET 13 HB3 MET 13 -0.528 0.337 5.614 94 HG2 MET 13 HG2 MET 13 -2.267 -0.814 6.635 95 HG3 MET 13 HG3 MET 13 -1.461 -2.056 5.723 96 HE1 MET 13 HE1 MET 13 -2.801 -3.946 7.229 97 HE2 MET 13 HE2 MET 13 -2.897 -3.811 8.984 98 HE3 MET 13 HE3 MET 13 -3.600 -2.544 7.975 99 H LYS 14 H LYS 14 2.838 -1.281 7.267 100 HA LYS 14 HA LYS 14 4.283 1.147 6.665 101 HB2 LYS 14 HB2 LYS 14 4.827 -1.339 8.263 102 HB3 LYS 14 HB3 LYS 14 6.100 -0.169 8.040 103 HG2 LYS 14 HG2 LYS 14 5.134 1.417 9.376 104 HG3 LYS 14 HG3 LYS 14 3.496 0.959 8.989 105 HD2 LYS 14 HD2 LYS 14 4.941 -1.133 10.526 106 HD3 LYS 14 HD3 LYS 14 4.871 0.404 11.351 107 HE2 LYS 14 HE2 LYS 14 3.045 -1.089 12.018 108 HE3 LYS 14 HE3 LYS 14 2.449 0.425 11.326 109 HZ1 LYS 14 HZ1 LYS 14 1.351 -1.693 10.555 110 HZ2 LYS 14 HZ2 LYS 14 2.730 -2.024 9.713 111 HZ3 LYS 14 HZ3 LYS 14 1.813 -0.625 9.407 112 H ASP 15 H ASP 15 4.369 -2.043 5.226 113 HA ASP 15 HA ASP 15 6.849 -1.331 3.722 114 HB2 ASP 15 HB2 ASP 15 5.797 -3.806 4.813 115 HB3 ASP 15 HB3 ASP 15 6.307 -3.925 3.123 116 H CYS 16 H CYS 16 3.433 -1.995 3.371 117 HA CYS 16 HA CYS 16 3.435 -1.968 0.493 118 HB2 CYS 16 HB2 CYS 16 1.792 -3.116 2.065 119 HB3 CYS 16 HB3 CYS 16 1.149 -1.644 2.433 120 H THR 17 H THR 17 1.960 0.348 2.772 121 HA THR 17 HA THR 17 1.201 2.432 2.575 122 HB THR 17 HB THR 17 2.552 4.188 2.015 123 HG1 THR 17 HG1 THR 17 4.272 4.156 0.771 124 HG21 THR 17 HG21 THR 17 4.687 3.697 2.985 125 HG22 THR 17 HG22 THR 17 4.538 1.973 2.571 126 HG23 THR 17 HG23 THR 17 3.472 2.689 3.798 127 H GLU 18 H GLU 18 0.773 0.517 -0.057 128 HA GLU 18 HA GLU 18 0.745 2.523 -2.032 129 HB2 GLU 18 HB2 GLU 18 -0.141 -0.369 -2.207 130 HB3 GLU 18 HB3 GLU 18 0.150 0.674 -3.599 131 HG2 GLU 18 HG2 GLU 18 2.212 -0.218 -1.623 132 HG3 GLU 18 HG3 GLU 18 1.898 -0.946 -3.172 133 H ARG 19 H ARG 19 -1.413 2.979 -0.188 134 HA ARG 19 HA ARG 19 -3.421 3.774 0.074 135 HB2 ARG 19 HB2 ARG 19 -4.343 5.019 -1.612 136 HB3 ARG 19 HB3 ARG 19 -2.619 4.916 -1.873 137 HG2 ARG 19 HG2 ARG 19 -2.636 3.907 -3.835 138 HG3 ARG 19 HG3 ARG 19 -4.238 3.225 -3.664 139 HD2 ARG 19 HD2 ARG 19 -4.519 6.075 -3.669 140 HD3 ARG 19 HD3 ARG 19 -3.323 5.684 -4.904 141 HE ARG 19 HE ARG 19 -6.114 5.356 -5.140 142 HH11 ARG 19 HH11 ARG 19 -3.249 3.458 -6.042 143 HH12 ARG 19 HH12 ARG 19 -4.179 2.516 -7.167 144 HH21 ARG 19 HH21 ARG 19 -7.104 4.284 -6.617 145 HH22 ARG 19 HH22 ARG 19 -6.304 3.072 -7.609 146 H5' DT 20 H5' DT 20 8.606 9.912 4.847 147 H5'' DT 20 H5'' DT 20 6.872 9.629 4.754 148 H4' DT 20 H4' DT 20 7.382 11.198 3.080 149 H3' DT 20 H3' DT 20 6.335 8.662 2.246 150 H2' DT 20 H2' DT 20 8.248 8.230 0.917 151 H2'' DT 20 H2'' DT 20 7.299 9.206 -0.255 152 H1' DT 20 H1' DT 20 8.344 11.245 0.555 153 H3 DT 20 H3 DT 20 11.362 10.900 -2.824 154 H71 DT 20 H71 DT 20 14.371 9.213 0.467 155 H72 DT 20 H72 DT 20 13.698 7.667 -0.037 156 H73 DT 20 H73 DT 20 13.302 8.324 1.563 157 H6 DT 20 H6 DT 20 11.085 9.029 1.615 158 HO5' DT 20 HO5' DT 20 7.802 7.654 5.008 159 H5' DA 21 H5' DA 21 5.601 10.224 -1.285 160 H5'' DA 21 H5'' DA 21 3.917 10.691 -1.359 161 H4' DA 21 H4' DA 21 4.227 9.581 -3.338 162 H3' DA 21 H3' DA 21 2.781 8.006 -1.308 163 H2' DA 21 H2' DA 21 3.157 5.868 -2.213 164 H2'' DA 21 H2'' DA 21 3.478 6.508 -3.793 165 H1' DA 21 H1' DA 21 5.707 6.094 -3.133 166 H8 DA 21 H8 DA 21 3.512 6.387 -0.188 167 H61 DA 21 H61 DA 21 8.474 4.607 3.149 168 H62 DA 21 H62 DA 21 6.751 4.930 3.251 169 H2 DA 21 H2 DA 21 9.895 5.711 -0.778 170 H5' DC 22 H5' DC 22 -0.381 10.754 -0.545 171 H5'' DC 22 H5'' DC 22 0.971 10.175 0.437 172 H4' DC 22 H4' DC 22 -1.251 9.905 1.505 173 H3' DC 22 H3' DC 22 0.561 7.646 1.139 174 H2' DC 22 H2' DC 22 -0.969 5.834 1.292 175 H2'' DC 22 H2'' DC 22 -2.230 6.815 2.011 176 H1' DC 22 H1' DC 22 -3.018 6.901 -0.124 177 H41 DC 22 H41 DC 22 -0.301 6.024 -5.616 178 H42 DC 22 H42 DC 22 1.013 5.090 -4.844 179 H5 DC 22 H5 DC 22 1.138 4.865 -2.449 180 H6 DC 22 H6 DC 22 0.250 5.732 -0.367 181 H5' DG 23 H5' DG 23 -3.225 6.647 3.937 182 H5'' DG 23 H5'' DG 23 -3.296 6.628 5.699 183 H4' DG 23 H4' DG 23 -3.098 4.431 4.105 184 H3' DG 23 H3' DG 23 -2.178 4.761 6.952 185 H2' DG 23 H2' DG 23 -1.042 2.702 6.854 186 H2'' DG 23 H2'' DG 23 -1.994 2.086 5.509 187 H1' DG 23 H1' DG 23 -0.457 2.808 4.049 188 H8 DG 23 H8 DG 23 1.148 1.800 6.436 189 H1 DG 23 H1 DG 23 4.451 7.192 5.252 190 H21 DG 23 H21 DG 23 3.163 8.405 3.717 191 H22 DG 23 H22 DG 23 1.466 8.042 3.691 192 H5' DC 24 H5' DC 24 -5.310 6.863 5.152 193 H5'' DC 24 H5'' DC 24 -6.964 6.300 5.181 194 H4' DC 24 H4' DC 24 -5.497 7.150 2.951 195 H3' DC 24 H3' DC 24 -8.065 5.597 3.145 196 H2' DC 24 H2' DC 24 -8.002 5.585 0.673 197 H2'' DC 24 H2'' DC 24 -6.621 6.672 0.774 198 H1' DC 24 H1' DC 24 -5.609 4.487 0.595 199 H41 DC 24 H41 DC 24 -10.022 0.007 1.266 200 H42 DC 24 H42 DC 24 -9.731 -0.072 3.014 201 H5 DC 24 H5 DC 24 -8.204 1.412 4.132 202 H6 DC 24 H6 DC 24 -6.674 3.316 3.814 203 H5' DC 25 H5' DC 25 -11.093 7.781 5.039 204 H5'' DC 25 H5'' DC 25 -9.366 7.398 5.135 205 H4' DC 25 H4' DC 25 -10.712 5.943 6.591 206 H3' DC 25 H3' DC 25 -9.205 4.663 4.297 207 HO3' DC 25 HO3' DC 25 -7.863 4.091 6.180 208 H2' DC 25 H2' DC 25 -10.133 2.574 4.880 209 H2'' DC 25 H2'' DC 25 -10.238 2.998 6.604 210 H1' DC 25 H1' DC 25 -12.367 3.629 6.388 211 H41 DC 25 H41 DC 25 -14.216 1.061 0.621 212 H42 DC 25 H42 DC 25 -15.061 0.052 1.800 213 H5 DC 25 H5 DC 25 -14.519 0.247 4.196 214 H6 DC 25 H6 DC 25 -13.311 1.594 5.847 Start of MODEL 4 1 H1 LYS 1 H1 LYS 1 -5.261 -11.338 6.821 2 H2 LYS 1 H2 LYS 1 -5.182 -12.944 6.515 3 H3 LYS 1 H3 LYS 1 -6.624 -12.238 6.944 4 HA LYS 1 HA LYS 1 -6.454 -12.787 4.557 5 HB2 LYS 1 HB2 LYS 1 -7.914 -10.872 5.494 6 HB3 LYS 1 HB3 LYS 1 -6.640 -9.787 4.943 7 HG2 LYS 1 HG2 LYS 1 -8.120 -9.804 3.139 8 HG3 LYS 1 HG3 LYS 1 -6.916 -10.971 2.625 9 HD2 LYS 1 HD2 LYS 1 -8.712 -12.293 2.192 10 HD3 LYS 1 HD3 LYS 1 -8.689 -12.632 3.922 11 HE2 LYS 1 HE2 LYS 1 -10.916 -11.996 3.552 12 HE3 LYS 1 HE3 LYS 1 -10.191 -10.499 4.143 13 HZ1 LYS 1 HZ1 LYS 1 -9.926 -9.862 1.735 14 HZ2 LYS 1 HZ2 LYS 1 -11.508 -10.111 2.164 15 HZ3 LYS 1 HZ3 LYS 1 -10.691 -11.240 1.313 16 H GLY 2 H GLY 2 -4.170 -10.141 5.518 17 HA2 GLY 2 HA2 GLY 2 -1.864 -10.773 4.648 18 HA3 GLY 2 HA3 GLY 2 -2.597 -10.667 3.041 19 H CYS 3 H CYS 3 -1.864 -8.886 2.071 20 HA CYS 3 HA CYS 3 -0.887 -6.523 3.267 21 HB2 CYS 3 HB2 CYS 3 -1.174 -7.500 0.669 22 HB3 CYS 3 HB3 CYS 3 -2.276 -6.125 0.712 23 H TRP 4 H TRP 4 -1.811 -4.479 3.412 24 HA TRP 4 HA TRP 4 -4.425 -4.230 4.597 25 HB2 TRP 4 HB2 TRP 4 -2.772 -2.678 5.222 26 HB3 TRP 4 HB3 TRP 4 -2.205 -2.487 3.598 27 HD1 TRP 4 HD1 TRP 4 -5.762 -1.640 4.992 28 HE1 TRP 4 HE1 TRP 4 -6.212 0.811 4.344 29 HE3 TRP 4 HE3 TRP 4 -1.253 -0.550 2.858 30 HZ2 TRP 4 HZ2 TRP 4 -4.686 2.996 3.251 31 HZ3 TRP 4 HZ3 TRP 4 -0.790 1.678 2.000 32 HH2 TRP 4 HH2 TRP 4 -2.506 3.488 2.128 33 H LYS 5 H LYS 5 -3.216 -3.072 1.424 34 HA LYS 5 HA LYS 5 -6.033 -2.796 0.463 35 HB2 LYS 5 HB2 LYS 5 -5.310 -1.016 -0.889 36 HB3 LYS 5 HB3 LYS 5 -4.579 -0.790 0.685 37 HG2 LYS 5 HG2 LYS 5 -2.782 -0.303 -0.645 38 HG3 LYS 5 HG3 LYS 5 -2.498 -2.010 -0.371 39 HD2 LYS 5 HD2 LYS 5 -2.128 -1.714 -2.689 40 HD3 LYS 5 HD3 LYS 5 -3.733 -2.409 -2.649 41 HE2 LYS 5 HE2 LYS 5 -4.237 0.307 -2.424 42 HE3 LYS 5 HE3 LYS 5 -2.808 0.272 -3.464 43 HZ1 LYS 5 HZ1 LYS 5 -4.775 0.177 -4.788 44 HZ2 LYS 5 HZ2 LYS 5 -5.387 -1.107 -3.960 45 HZ3 LYS 5 HZ3 LYS 5 -4.072 -1.310 -4.921 46 H CYS 6 H CYS 6 -2.914 -4.232 -0.471 47 HA CYS 6 HA CYS 6 -3.672 -4.935 -3.059 48 HB2 CYS 6 HB2 CYS 6 -1.540 -6.460 -1.571 49 HB3 CYS 6 HB3 CYS 6 -1.596 -5.900 -3.242 50 H GLY 7 H GLY 7 -3.110 -7.193 -0.393 51 HA2 GLY 7 HA2 GLY 7 -4.812 -8.729 0.397 52 HA3 GLY 7 HA3 GLY 7 -5.416 -8.849 -1.251 53 H LYS 8 H LYS 8 -1.986 -9.160 -0.442 54 HA LYS 8 HA LYS 8 -2.083 -12.021 -1.334 55 HB2 LYS 8 HB2 LYS 8 0.046 -9.981 -1.932 56 HB3 LYS 8 HB3 LYS 8 -0.106 -11.572 -2.654 57 HG2 LYS 8 HG2 LYS 8 -2.142 -10.931 -3.834 58 HG3 LYS 8 HG3 LYS 8 -2.103 -9.307 -3.136 59 HD2 LYS 8 HD2 LYS 8 0.241 -10.363 -4.758 60 HD3 LYS 8 HD3 LYS 8 -1.190 -9.684 -5.522 61 HE2 LYS 8 HE2 LYS 8 0.483 -7.978 -5.364 62 HE3 LYS 8 HE3 LYS 8 -0.886 -7.550 -4.346 63 HZ1 LYS 8 HZ1 LYS 8 1.526 -8.872 -3.239 64 HZ2 LYS 8 HZ2 LYS 8 0.364 -8.097 -2.410 65 HZ3 LYS 8 HZ3 LYS 8 1.410 -7.249 -3.345 66 H GLU 9 H GLU 9 -1.571 -10.717 1.422 67 HA GLU 9 HA GLU 9 -0.176 -10.911 3.262 68 HB2 GLU 9 HB2 GLU 9 0.358 -13.622 2.049 69 HB3 GLU 9 HB3 GLU 9 0.541 -13.173 3.742 70 HG2 GLU 9 HG2 GLU 9 -1.841 -12.886 3.995 71 HG3 GLU 9 HG3 GLU 9 -2.121 -13.109 2.259 72 H GLY 10 H GLY 10 1.246 -9.733 0.853 73 HA2 GLY 10 HA2 GLY 10 3.919 -10.847 0.846 74 HA3 GLY 10 HA3 GLY 10 3.366 -9.374 0.038 75 H HIS 11 H HIS 11 2.326 -8.085 2.414 76 HA HIS 11 HA HIS 11 4.212 -8.045 4.540 77 HB2 HIS 11 HB2 HIS 11 4.935 -5.605 4.191 78 HB3 HIS 11 HB3 HIS 11 5.687 -6.781 3.139 79 HD1 HIS 11 HD1 HIS 11 5.877 -5.701 0.777 80 HD2 HIS 11 HD2 HIS 11 2.319 -4.720 2.797 81 HE1 HIS 11 HE1 HIS 11 4.408 -4.366 -0.844 82 H GLN 12 H GLN 12 3.778 -5.443 5.414 83 HA GLN 12 HA GLN 12 0.874 -5.156 5.906 84 HB2 GLN 12 HB2 GLN 12 3.202 -5.597 7.659 85 HB3 GLN 12 HB3 GLN 12 2.432 -4.081 7.996 86 HG2 GLN 12 HG2 GLN 12 0.229 -5.330 8.212 87 HG3 GLN 12 HG3 GLN 12 1.105 -6.840 7.905 88 HE21 GLN 12 HE21 GLN 12 0.951 -4.027 10.114 89 HE22 GLN 12 HE22 GLN 12 1.585 -4.907 11.506 90 H MET 13 H MET 13 0.535 -2.775 7.012 91 HA MET 13 HA MET 13 0.554 -1.105 4.723 92 HB2 MET 13 HB2 MET 13 0.321 -0.240 7.628 93 HB3 MET 13 HB3 MET 13 -0.021 0.706 6.157 94 HG2 MET 13 HG2 MET 13 -1.658 -0.915 5.477 95 HG3 MET 13 HG3 MET 13 -1.558 -1.674 7.061 96 HE1 MET 13 HE1 MET 13 -1.289 1.404 8.738 97 HE2 MET 13 HE2 MET 13 -2.966 1.373 9.297 98 HE3 MET 13 HE3 MET 13 -1.993 -0.114 9.355 99 H LYS 14 H LYS 14 2.949 -1.142 7.341 100 HA LYS 14 HA LYS 14 4.316 1.253 6.518 101 HB2 LYS 14 HB2 LYS 14 4.940 -1.118 8.267 102 HB3 LYS 14 HB3 LYS 14 6.230 -0.004 7.877 103 HG2 LYS 14 HG2 LYS 14 5.302 1.786 9.016 104 HG3 LYS 14 HG3 LYS 14 3.656 1.252 8.786 105 HD2 LYS 14 HD2 LYS 14 5.069 -0.672 10.473 106 HD3 LYS 14 HD3 LYS 14 5.292 0.952 11.095 107 HE2 LYS 14 HE2 LYS 14 3.347 -0.129 12.111 108 HE3 LYS 14 HE3 LYS 14 2.879 1.329 11.231 109 HZ1 LYS 14 HZ1 LYS 14 1.483 -0.752 10.909 110 HZ2 LYS 14 HZ2 LYS 14 2.700 -1.355 10.003 111 HZ3 LYS 14 HZ3 LYS 14 1.924 0.064 9.551 112 H ASP 15 H ASP 15 4.415 -1.971 5.232 113 HA ASP 15 HA ASP 15 6.763 -1.253 3.501 114 HB2 ASP 15 HB2 ASP 15 5.741 -3.719 4.797 115 HB3 ASP 15 HB3 ASP 15 6.374 -3.899 3.156 116 H CYS 16 H CYS 16 3.386 -1.606 3.466 117 HA CYS 16 HA CYS 16 3.141 -2.059 0.602 118 HB2 CYS 16 HB2 CYS 16 1.575 -2.971 2.362 119 HB3 CYS 16 HB3 CYS 16 1.109 -1.447 2.744 120 H THR 17 H THR 17 1.948 0.513 2.699 121 HA THR 17 HA THR 17 1.397 2.677 2.321 122 HB THR 17 HB THR 17 3.097 4.166 1.713 123 HG1 THR 17 HG1 THR 17 4.085 2.048 0.136 124 HG21 THR 17 HG21 THR 17 4.947 3.396 2.951 125 HG22 THR 17 HG22 THR 17 4.686 1.706 2.444 126 HG23 THR 17 HG23 THR 17 3.578 2.480 3.594 127 H GLU 18 H GLU 18 0.489 0.679 0.130 128 HA GLU 18 HA GLU 18 0.829 2.215 -2.213 129 HB2 GLU 18 HB2 GLU 18 -0.693 -0.321 -1.619 130 HB3 GLU 18 HB3 GLU 18 -0.654 0.331 -3.251 131 HG2 GLU 18 HG2 GLU 18 1.736 -0.548 -1.646 132 HG3 GLU 18 HG3 GLU 18 0.936 -1.469 -2.916 133 H ARG 19 H ARG 19 -1.550 2.826 0.010 134 HA ARG 19 HA ARG 19 -3.546 3.887 0.136 135 HB2 ARG 19 HB2 ARG 19 -2.626 5.474 -1.587 136 HB3 ARG 19 HB3 ARG 19 -3.274 4.457 -2.857 137 HG2 ARG 19 HG2 ARG 19 -5.551 4.832 -1.786 138 HG3 ARG 19 HG3 ARG 19 -4.782 6.081 -0.808 139 HD2 ARG 19 HD2 ARG 19 -4.345 6.137 -3.809 140 HD3 ARG 19 HD3 ARG 19 -5.946 6.527 -3.252 141 HE ARG 19 HE ARG 19 -3.570 8.185 -2.989 142 HH11 ARG 19 HH11 ARG 19 -6.804 7.647 -1.665 143 HH12 ARG 19 HH12 ARG 19 -6.926 9.323 -1.161 144 HH21 ARG 19 HH21 ARG 19 -3.972 10.326 -2.538 145 HH22 ARG 19 HH22 ARG 19 -5.402 10.751 -1.619 146 H5' DT 20 H5' DT 20 10.167 1.228 2.136 147 H5'' DT 20 H5'' DT 20 9.178 2.679 2.005 148 H4' DT 20 H4' DT 20 9.824 1.905 -0.179 149 H3' DT 20 H3' DT 20 7.042 2.276 0.462 150 H2' DT 20 H2' DT 20 6.523 0.025 0.074 151 H2'' DT 20 H2'' DT 20 6.436 0.615 -1.617 152 H1' DT 20 H1' DT 20 8.749 0.037 -2.005 153 H3 DT 20 H3 DT 20 6.946 -4.013 -3.301 154 H71 DT 20 H71 DT 20 8.968 -4.302 1.757 155 H72 DT 20 H72 DT 20 9.262 -5.623 0.608 156 H73 DT 20 H73 DT 20 7.657 -5.412 1.313 157 H6 DT 20 H6 DT 20 8.681 -2.222 0.820 158 HO5' DT 20 HO5' DT 20 7.764 1.665 3.189 159 H5' DA 21 H5' DA 21 7.848 6.871 -2.146 160 H5'' DA 21 H5'' DA 21 7.457 6.726 -0.439 161 H4' DA 21 H4' DA 21 5.924 8.218 -1.498 162 H3' DA 21 H3' DA 21 4.999 5.721 -0.325 163 H2' DA 21 H2' DA 21 3.026 5.383 -1.397 164 H2'' DA 21 H2'' DA 21 2.798 7.045 -1.862 165 H1' DA 21 H1' DA 21 3.578 6.345 -3.920 166 H8 DA 21 H8 DA 21 3.286 3.560 -2.231 167 H61 DA 21 H61 DA 21 8.059 0.687 -5.120 168 H62 DA 21 H62 DA 21 6.725 0.401 -4.038 169 H2 DA 21 H2 DA 21 8.263 4.878 -6.130 170 H5' DC 22 H5' DC 22 0.881 9.932 -0.824 171 H5'' DC 22 H5'' DC 22 1.407 10.504 0.733 172 H4' DC 22 H4' DC 22 -0.711 10.294 1.275 173 H3' DC 22 H3' DC 22 0.440 8.066 2.337 174 H2' DC 22 H2' DC 22 -0.079 6.361 0.926 175 H2'' DC 22 H2'' DC 22 -1.742 6.517 1.514 176 H1' DC 22 H1' DC 22 -2.478 7.390 -0.445 177 H41 DC 22 H41 DC 22 1.136 6.800 -5.743 178 H42 DC 22 H42 DC 22 1.564 5.216 -5.123 179 H5 DC 22 H5 DC 22 0.985 4.548 -2.841 180 H6 DC 22 H6 DC 22 -0.135 5.280 -0.805 181 H5' DG 23 H5' DG 23 -2.814 6.727 3.620 182 H5'' DG 23 H5'' DG 23 -3.152 6.759 5.334 183 H4' DG 23 H4' DG 23 -2.934 4.521 4.054 184 H3' DG 23 H3' DG 23 -1.651 4.980 6.719 185 H2' DG 23 H2' DG 23 -0.676 2.834 6.586 186 H2'' DG 23 H2'' DG 23 -1.747 2.261 5.321 187 H1' DG 23 H1' DG 23 -0.233 2.874 3.785 188 H8 DG 23 H8 DG 23 1.427 2.069 6.269 189 H1 DG 23 H1 DG 23 4.940 7.041 4.299 190 H21 DG 23 H21 DG 23 3.717 8.374 3.037 191 H22 DG 23 H22 DG 23 2.066 7.947 2.681 192 H5' DC 24 H5' DC 24 -5.230 7.052 5.190 193 H5'' DC 24 H5'' DC 24 -6.826 6.333 5.363 194 H4' DC 24 H4' DC 24 -5.509 7.148 2.992 195 H3' DC 24 H3' DC 24 -8.062 5.577 3.387 196 H2' DC 24 H2' DC 24 -8.092 5.484 0.906 197 H2'' DC 24 H2'' DC 24 -6.749 6.648 0.828 198 H1' DC 24 H1' DC 24 -5.548 4.661 0.718 199 H41 DC 24 H41 DC 24 -9.552 -0.202 2.608 200 H42 DC 24 H42 DC 24 -9.584 -0.277 0.846 201 H5 DC 24 H5 DC 24 -8.394 1.280 -0.507 202 H6 DC 24 H6 DC 24 -6.952 3.243 -0.477 203 H5' DC 25 H5' DC 25 -12.273 6.751 2.645 204 H5'' DC 25 H5'' DC 25 -11.321 5.554 3.525 205 H4' DC 25 H4' DC 25 -12.827 4.479 1.967 206 H3' DC 25 H3' DC 25 -9.903 4.098 1.724 207 HO3' DC 25 HO3' DC 25 -10.661 1.900 1.894 208 H2' DC 25 H2' DC 25 -10.013 4.055 -0.571 209 H2'' DC 25 H2'' DC 25 -10.916 2.519 -0.406 210 H1' DC 25 H1' DC 25 -13.029 3.652 -0.409 211 H41 DC 25 H41 DC 25 -12.397 4.845 -6.592 212 H42 DC 25 H42 DC 25 -11.808 6.484 -6.230 213 H5 DC 25 H5 DC 25 -11.511 7.306 -4.030 214 H6 DC 25 H6 DC 25 -11.559 6.705 -1.663 Start of MODEL 5 1 H1 LYS 1 H1 LYS 1 -6.955 -9.820 4.082 2 H2 LYS 1 H2 LYS 1 -6.490 -9.573 5.628 3 H3 LYS 1 H3 LYS 1 -7.858 -10.434 5.317 4 HA LYS 1 HA LYS 1 -5.755 -11.676 5.986 5 HB2 LYS 1 HB2 LYS 1 -7.888 -12.700 5.104 6 HB3 LYS 1 HB3 LYS 1 -7.180 -12.655 3.482 7 HG2 LYS 1 HG2 LYS 1 -5.217 -13.973 4.429 8 HG3 LYS 1 HG3 LYS 1 -6.103 -14.122 5.943 9 HD2 LYS 1 HD2 LYS 1 -7.114 -15.161 3.247 10 HD3 LYS 1 HD3 LYS 1 -6.146 -16.089 4.372 11 HE2 LYS 1 HE2 LYS 1 -8.271 -16.846 4.773 12 HE3 LYS 1 HE3 LYS 1 -7.954 -15.773 6.131 13 HZ1 LYS 1 HZ1 LYS 1 -9.364 -14.665 3.786 14 HZ2 LYS 1 HZ2 LYS 1 -9.592 -14.350 5.406 15 HZ3 LYS 1 HZ3 LYS 1 -10.169 -15.711 4.750 16 H GLY 2 H GLY 2 -3.897 -10.484 5.680 17 HA2 GLY 2 HA2 GLY 2 -1.739 -10.785 4.549 18 HA3 GLY 2 HA3 GLY 2 -2.575 -10.714 3.001 19 H CYS 3 H CYS 3 -1.632 -8.944 2.077 20 HA CYS 3 HA CYS 3 -0.906 -6.508 3.242 21 HB2 CYS 3 HB2 CYS 3 -0.811 -7.594 0.748 22 HB3 CYS 3 HB3 CYS 3 -2.120 -6.444 0.524 23 H TRP 4 H TRP 4 -1.931 -4.631 3.609 24 HA TRP 4 HA TRP 4 -4.607 -4.434 4.482 25 HB2 TRP 4 HB2 TRP 4 -3.127 -2.813 5.296 26 HB3 TRP 4 HB3 TRP 4 -2.338 -2.632 3.770 27 HD1 TRP 4 HD1 TRP 4 -6.031 -1.786 4.703 28 HE1 TRP 4 HE1 TRP 4 -6.426 0.644 3.930 29 HE3 TRP 4 HE3 TRP 4 -1.339 -0.726 2.976 30 HZ2 TRP 4 HZ2 TRP 4 -4.748 2.859 3.163 31 HZ3 TRP 4 HZ3 TRP 4 -0.789 1.513 2.180 32 HH2 TRP 4 HH2 TRP 4 -2.481 3.348 2.232 33 H LYS 5 H LYS 5 -3.262 -3.157 1.414 34 HA LYS 5 HA LYS 5 -6.035 -2.869 0.366 35 HB2 LYS 5 HB2 LYS 5 -5.326 -1.041 -0.897 36 HB3 LYS 5 HB3 LYS 5 -4.583 -0.853 0.669 37 HG2 LYS 5 HG2 LYS 5 -2.836 -0.269 -0.697 38 HG3 LYS 5 HG3 LYS 5 -2.490 -1.962 -0.432 39 HD2 LYS 5 HD2 LYS 5 -2.133 -1.677 -2.742 40 HD3 LYS 5 HD3 LYS 5 -3.722 -2.372 -2.728 41 HE2 LYS 5 HE2 LYS 5 -3.969 0.502 -2.543 42 HE3 LYS 5 HE3 LYS 5 -2.776 0.130 -3.780 43 HZ1 LYS 5 HZ1 LYS 5 -4.578 -1.488 -4.658 44 HZ2 LYS 5 HZ2 LYS 5 -4.730 0.113 -4.926 45 HZ3 LYS 5 HZ3 LYS 5 -5.622 -0.575 -3.739 46 H CYS 6 H CYS 6 -3.063 -4.558 -0.286 47 HA CYS 6 HA CYS 6 -3.724 -5.083 -3.040 48 HB2 CYS 6 HB2 CYS 6 -1.468 -6.390 -1.513 49 HB3 CYS 6 HB3 CYS 6 -1.568 -5.910 -3.205 50 H GLY 7 H GLY 7 -3.696 -7.019 -0.071 51 HA2 GLY 7 HA2 GLY 7 -4.954 -8.873 0.458 52 HA3 GLY 7 HA3 GLY 7 -5.570 -8.880 -1.210 53 H LYS 8 H LYS 8 -2.193 -9.171 -0.223 54 HA LYS 8 HA LYS 8 -2.087 -11.883 -1.491 55 HB2 LYS 8 HB2 LYS 8 -0.092 -9.678 -1.916 56 HB3 LYS 8 HB3 LYS 8 -0.261 -11.179 -2.830 57 HG2 LYS 8 HG2 LYS 8 -2.487 -10.363 -3.661 58 HG3 LYS 8 HG3 LYS 8 -2.147 -8.797 -2.912 59 HD2 LYS 8 HD2 LYS 8 -0.279 -10.024 -4.945 60 HD3 LYS 8 HD3 LYS 8 -1.708 -9.099 -5.401 61 HE2 LYS 8 HE2 LYS 8 0.424 -7.806 -5.453 62 HE3 LYS 8 HE3 LYS 8 -0.903 -7.082 -4.556 63 HZ1 LYS 8 HZ1 LYS 8 0.166 -7.835 -2.490 64 HZ2 LYS 8 HZ2 LYS 8 1.230 -6.929 -3.361 65 HZ3 LYS 8 HZ3 LYS 8 1.356 -8.569 -3.333 66 H GLU 9 H GLU 9 -1.596 -10.853 1.387 67 HA GLU 9 HA GLU 9 -0.150 -11.159 3.141 68 HB2 GLU 9 HB2 GLU 9 0.366 -13.759 1.740 69 HB3 GLU 9 HB3 GLU 9 0.614 -13.410 3.450 70 HG2 GLU 9 HG2 GLU 9 -1.751 -13.107 3.825 71 HG3 GLU 9 HG3 GLU 9 -2.108 -13.287 2.097 72 H GLY 10 H GLY 10 1.265 -9.642 0.964 73 HA2 GLY 10 HA2 GLY 10 3.962 -10.740 0.824 74 HA3 GLY 10 HA3 GLY 10 3.388 -9.215 0.157 75 H HIS 11 H HIS 11 2.342 -8.051 2.532 76 HA HIS 11 HA HIS 11 4.185 -8.064 4.711 77 HB2 HIS 11 HB2 HIS 11 5.009 -5.660 4.284 78 HB3 HIS 11 HB3 HIS 11 5.737 -6.909 3.323 79 HD1 HIS 11 HD1 HIS 11 6.114 -5.875 0.958 80 HD2 HIS 11 HD2 HIS 11 2.485 -4.732 2.756 81 HE1 HIS 11 HE1 HIS 11 4.826 -4.438 -0.726 82 H GLN 12 H GLN 12 3.846 -5.509 5.718 83 HA GLN 12 HA GLN 12 0.896 -4.995 5.845 84 HB2 GLN 12 HB2 GLN 12 2.417 -5.907 7.930 85 HB3 GLN 12 HB3 GLN 12 2.745 -4.196 8.066 86 HG2 GLN 12 HG2 GLN 12 0.895 -4.778 9.498 87 HG3 GLN 12 HG3 GLN 12 0.234 -3.794 8.207 88 HE21 GLN 12 HE21 GLN 12 0.814 -7.233 9.125 89 HE22 GLN 12 HE22 GLN 12 -0.614 -7.842 8.287 90 H MET 13 H MET 13 0.575 -2.727 6.858 91 HA MET 13 HA MET 13 0.699 -1.139 4.586 92 HB2 MET 13 HB2 MET 13 0.267 -0.194 7.405 93 HB3 MET 13 HB3 MET 13 -0.262 0.537 5.858 94 HG2 MET 13 HG2 MET 13 -2.095 -0.655 5.805 95 HG3 MET 13 HG3 MET 13 -1.204 -2.106 5.875 96 HE1 MET 13 HE1 MET 13 -3.525 -0.050 9.225 97 HE2 MET 13 HE2 MET 13 -2.047 0.775 8.677 98 HE3 MET 13 HE3 MET 13 -3.363 0.442 7.524 99 H LYS 14 H LYS 14 2.977 -1.126 7.237 100 HA LYS 14 HA LYS 14 4.416 1.282 6.541 101 HB2 LYS 14 HB2 LYS 14 4.886 -1.181 8.236 102 HB3 LYS 14 HB3 LYS 14 6.176 -0.015 8.020 103 HG2 LYS 14 HG2 LYS 14 5.092 1.638 9.237 104 HG3 LYS 14 HG3 LYS 14 3.469 1.066 8.850 105 HD2 LYS 14 HD2 LYS 14 5.347 -0.577 10.570 106 HD3 LYS 14 HD3 LYS 14 4.369 0.716 11.277 107 HE2 LYS 14 HE2 LYS 14 3.237 -1.658 9.716 108 HE3 LYS 14 HE3 LYS 14 3.375 -1.587 11.470 109 HZ1 LYS 14 HZ1 LYS 14 1.705 0.298 9.865 110 HZ2 LYS 14 HZ2 LYS 14 1.935 0.374 11.457 111 HZ3 LYS 14 HZ3 LYS 14 1.163 -0.930 10.828 112 H ASP 15 H ASP 15 4.516 -1.972 5.312 113 HA ASP 15 HA ASP 15 6.954 -1.363 3.687 114 HB2 ASP 15 HB2 ASP 15 5.798 -3.761 4.898 115 HB3 ASP 15 HB3 ASP 15 6.295 -3.966 3.203 116 H CYS 16 H CYS 16 3.493 -1.718 3.451 117 HA CYS 16 HA CYS 16 3.389 -2.002 0.572 118 HB2 CYS 16 HB2 CYS 16 1.764 -3.026 2.176 119 HB3 CYS 16 HB3 CYS 16 1.278 -1.530 2.671 120 H THR 17 H THR 17 2.123 0.510 2.722 121 HA THR 17 HA THR 17 1.291 2.566 2.412 122 HB THR 17 HB THR 17 2.773 4.279 1.810 123 HG1 THR 17 HG1 THR 17 4.792 3.690 0.781 124 HG21 THR 17 HG21 THR 17 4.804 3.709 2.924 125 HG22 THR 17 HG22 THR 17 4.596 1.982 2.528 126 HG23 THR 17 HG23 THR 17 3.506 2.764 3.688 127 H GLU 18 H GLU 18 0.522 0.624 0.100 128 HA GLU 18 HA GLU 18 0.743 2.276 -2.160 129 HB2 GLU 18 HB2 GLU 18 -0.670 -0.347 -1.664 130 HB3 GLU 18 HB3 GLU 18 -0.678 0.360 -3.270 131 HG2 GLU 18 HG2 GLU 18 1.789 -0.432 -1.742 132 HG3 GLU 18 HG3 GLU 18 0.992 -1.412 -2.953 133 H ARG 19 H ARG 19 -1.609 2.798 0.061 134 HA ARG 19 HA ARG 19 -3.617 3.828 0.219 135 HB2 ARG 19 HB2 ARG 19 -2.752 5.347 -1.674 136 HB3 ARG 19 HB3 ARG 19 -3.643 4.336 -2.795 137 HG2 ARG 19 HG2 ARG 19 -5.722 4.897 -1.362 138 HG3 ARG 19 HG3 ARG 19 -4.686 6.079 -0.543 139 HD2 ARG 19 HD2 ARG 19 -5.935 7.249 -2.243 140 HD3 ARG 19 HD3 ARG 19 -4.261 7.139 -2.829 141 HE ARG 19 HE ARG 19 -5.500 4.875 -3.853 142 HH11 ARG 19 HH11 ARG 19 -6.241 8.322 -4.369 143 HH12 ARG 19 HH12 ARG 19 -7.064 7.867 -5.859 144 HH21 ARG 19 HH21 ARG 19 -6.492 4.564 -5.677 145 HH22 ARG 19 HH22 ARG 19 -7.202 5.934 -6.557 146 H5' DT 20 H5' DT 20 9.679 6.496 2.023 147 H5'' DT 20 H5'' DT 20 8.734 7.001 0.612 148 H4' DT 20 H4' DT 20 10.306 5.356 -0.113 149 H3' DT 20 H3' DT 20 7.450 4.744 -0.242 150 H2' DT 20 H2' DT 20 7.722 2.710 0.790 151 H2'' DT 20 H2'' DT 20 8.285 2.204 -0.825 152 H1' DT 20 H1' DT 20 10.622 2.745 -0.168 153 H3 DT 20 H3 DT 20 11.726 0.622 4.188 154 H71 DT 20 H71 DT 20 8.480 -2.456 2.266 155 H72 DT 20 H72 DT 20 9.953 -2.823 1.363 156 H73 DT 20 H73 DT 20 8.600 -1.983 0.575 157 H6 DT 20 H6 DT 20 8.942 0.236 0.279 158 HO5' DT 20 HO5' DT 20 7.230 6.693 2.174 159 H5' DA 21 H5' DA 21 7.190 7.214 -2.856 160 H5'' DA 21 H5'' DA 21 7.223 6.747 -1.168 161 H4' DA 21 H4' DA 21 5.519 8.389 -1.589 162 H3' DA 21 H3' DA 21 4.817 5.774 -0.514 163 H2' DA 21 H2' DA 21 2.544 5.660 -1.097 164 H2'' DA 21 H2'' DA 21 2.385 7.365 -1.326 165 H1' DA 21 H1' DA 21 2.590 6.844 -3.559 166 H8 DA 21 H8 DA 21 3.438 3.945 -1.656 167 H61 DA 21 H61 DA 21 5.770 1.397 -6.884 168 H62 DA 21 H62 DA 21 5.262 1.004 -5.230 169 H2 DA 21 H2 DA 21 5.262 5.583 -7.606 170 H5' DC 22 H5' DC 22 0.927 9.361 -0.668 171 H5'' DC 22 H5'' DC 22 1.330 10.539 0.575 172 H4' DC 22 H4' DC 22 -0.589 10.254 1.603 173 H3' DC 22 H3' DC 22 0.343 7.853 2.547 174 H2' DC 22 H2' DC 22 -0.316 6.267 1.027 175 H2'' DC 22 H2'' DC 22 -1.956 6.549 1.612 176 H1' DC 22 H1' DC 22 -2.612 7.582 -0.273 177 H41 DC 22 H41 DC 22 0.422 6.829 -5.818 178 H42 DC 22 H42 DC 22 0.692 5.178 -5.252 179 H5 DC 22 H5 DC 22 0.464 4.599 -2.925 180 H6 DC 22 H6 DC 22 -0.378 5.351 -0.787 181 H5' DG 23 H5' DG 23 -2.992 6.668 3.871 182 H5'' DG 23 H5'' DG 23 -3.341 6.623 5.589 183 H4' DG 23 H4' DG 23 -2.999 4.447 4.127 184 H3' DG 23 H3' DG 23 -1.949 4.711 6.935 185 H2' DG 23 H2' DG 23 -0.936 2.618 6.725 186 H2'' DG 23 H2'' DG 23 -1.919 2.085 5.363 187 H1' DG 23 H1' DG 23 -0.383 2.821 3.906 188 H8 DG 23 H8 DG 23 1.126 1.882 6.585 189 H1 DG 23 H1 DG 23 4.661 7.028 5.100 190 H21 DG 23 H21 DG 23 3.739 8.082 3.429 191 H22 DG 23 H22 DG 23 2.232 7.510 2.736 192 H5' DC 24 H5' DC 24 -5.636 6.818 5.260 193 H5'' DC 24 H5'' DC 24 -7.101 5.824 5.280 194 H4' DC 24 H4' DC 24 -5.648 6.937 3.021 195 H3' DC 24 H3' DC 24 -8.231 5.395 3.289 196 H2' DC 24 H2' DC 24 -8.212 5.232 0.818 197 H2'' DC 24 H2'' DC 24 -6.825 6.346 0.736 198 H1' DC 24 H1' DC 24 -5.717 4.279 0.732 199 H41 DC 24 H41 DC 24 -9.622 -0.404 3.123 200 H42 DC 24 H42 DC 24 -9.721 -0.642 1.364 201 H5 DC 24 H5 DC 24 -8.450 0.731 -0.160 202 H6 DC 24 H6 DC 24 -7.109 2.752 -0.328 203 H5' DC 25 H5' DC 25 -12.387 6.792 2.030 204 H5'' DC 25 H5'' DC 25 -11.718 5.574 3.123 205 H4' DC 25 H4' DC 25 -12.971 4.470 1.411 206 H3' DC 25 H3' DC 25 -10.081 3.936 1.606 207 HO3' DC 25 HO3' DC 25 -11.211 1.751 0.926 208 H2' DC 25 H2' DC 25 -9.824 4.283 -0.687 209 H2'' DC 25 H2'' DC 25 -10.534 2.644 -0.808 210 H1' DC 25 H1' DC 25 -12.791 3.594 -0.934 211 H41 DC 25 H41 DC 25 -12.921 6.098 -6.728 212 H42 DC 25 H42 DC 25 -11.601 4.987 -7.083 213 H5 DC 25 H5 DC 25 -10.351 3.887 -5.374 214 H6 DC 25 H6 DC 25 -10.248 3.388 -2.999 Start of MODEL 6 1 H1 LYS 1 H1 LYS 1 -6.525 -11.510 3.908 2 H2 LYS 1 H2 LYS 1 -6.394 -10.115 4.764 3 H3 LYS 1 H3 LYS 1 -7.604 -11.156 5.080 4 HA LYS 1 HA LYS 1 -5.862 -11.280 6.773 5 HB2 LYS 1 HB2 LYS 1 -6.497 -13.715 5.071 6 HB3 LYS 1 HB3 LYS 1 -5.506 -13.848 6.526 7 HG2 LYS 1 HG2 LYS 1 -7.225 -13.158 7.971 8 HG3 LYS 1 HG3 LYS 1 -8.209 -12.515 6.667 9 HD2 LYS 1 HD2 LYS 1 -9.206 -14.512 7.549 10 HD3 LYS 1 HD3 LYS 1 -8.744 -14.761 5.866 11 HE2 LYS 1 HE2 LYS 1 -6.937 -16.201 6.456 12 HE3 LYS 1 HE3 LYS 1 -6.980 -15.720 8.156 13 HZ1 LYS 1 HZ1 LYS 1 -8.929 -16.928 8.519 14 HZ2 LYS 1 HZ2 LYS 1 -8.077 -17.945 7.609 15 HZ3 LYS 1 HZ3 LYS 1 -9.322 -17.103 6.944 16 H GLY 2 H GLY 2 -4.389 -9.692 5.239 17 HA2 GLY 2 HA2 GLY 2 -1.707 -10.623 5.227 18 HA3 GLY 2 HA3 GLY 2 -2.354 -10.829 3.620 19 H CYS 3 H CYS 3 -2.087 -9.057 2.241 20 HA CYS 3 HA CYS 3 -0.944 -6.576 3.247 21 HB2 CYS 3 HB2 CYS 3 -0.709 -7.595 0.806 22 HB3 CYS 3 HB3 CYS 3 -2.252 -6.812 0.563 23 H TRP 4 H TRP 4 -1.909 -4.504 3.102 24 HA TRP 4 HA TRP 4 -4.584 -4.297 4.255 25 HB2 TRP 4 HB2 TRP 4 -3.154 -2.605 4.981 26 HB3 TRP 4 HB3 TRP 4 -2.370 -2.466 3.437 27 HD1 TRP 4 HD1 TRP 4 -6.172 -1.835 4.020 28 HE1 TRP 4 HE1 TRP 4 -6.658 0.552 3.228 29 HE3 TRP 4 HE3 TRP 4 -1.376 -0.326 3.101 30 HZ2 TRP 4 HZ2 TRP 4 -5.122 2.836 2.328 31 HZ3 TRP 4 HZ3 TRP 4 -0.912 1.978 2.425 32 HH2 TRP 4 HH2 TRP 4 -2.743 3.622 2.145 33 H LYS 5 H LYS 5 -3.249 -3.102 1.162 34 HA LYS 5 HA LYS 5 -6.014 -2.943 0.057 35 HB2 LYS 5 HB2 LYS 5 -5.250 -1.108 -1.269 36 HB3 LYS 5 HB3 LYS 5 -4.783 -0.844 0.398 37 HG2 LYS 5 HG2 LYS 5 -2.829 -0.232 -0.623 38 HG3 LYS 5 HG3 LYS 5 -2.490 -1.933 -0.379 39 HD2 LYS 5 HD2 LYS 5 -1.821 -1.443 -2.562 40 HD3 LYS 5 HD3 LYS 5 -3.306 -2.332 -2.794 41 HE2 LYS 5 HE2 LYS 5 -4.537 -0.381 -3.360 42 HE3 LYS 5 HE3 LYS 5 -3.316 0.684 -2.669 43 HZ1 LYS 5 HZ1 LYS 5 -3.497 -0.056 -5.302 44 HZ2 LYS 5 HZ2 LYS 5 -2.207 -0.904 -4.746 45 HZ3 LYS 5 HZ3 LYS 5 -2.228 0.730 -4.606 46 H CYS 6 H CYS 6 -2.968 -4.508 -0.560 47 HA CYS 6 HA CYS 6 -3.419 -4.991 -3.323 48 HB2 CYS 6 HB2 CYS 6 -1.482 -6.380 -1.467 49 HB3 CYS 6 HB3 CYS 6 -1.415 -6.269 -3.223 50 H GLY 7 H GLY 7 -3.510 -7.084 -0.536 51 HA2 GLY 7 HA2 GLY 7 -5.043 -8.751 0.005 52 HA3 GLY 7 HA3 GLY 7 -5.492 -8.919 -1.705 53 H LYS 8 H LYS 8 -2.158 -9.048 -0.503 54 HA LYS 8 HA LYS 8 -2.037 -11.830 -1.576 55 HB2 LYS 8 HB2 LYS 8 -0.001 -9.663 -2.031 56 HB3 LYS 8 HB3 LYS 8 -0.083 -11.232 -2.831 57 HG2 LYS 8 HG2 LYS 8 -2.255 -10.553 -3.884 58 HG3 LYS 8 HG3 LYS 8 -2.031 -8.914 -3.258 59 HD2 LYS 8 HD2 LYS 8 0.066 -10.282 -4.975 60 HD3 LYS 8 HD3 LYS 8 -1.319 -9.458 -5.671 61 HE2 LYS 8 HE2 LYS 8 0.781 -8.120 -5.641 62 HE3 LYS 8 HE3 LYS 8 -0.637 -7.335 -4.957 63 HZ1 LYS 8 HZ1 LYS 8 0.220 -7.654 -2.771 64 HZ2 LYS 8 HZ2 LYS 8 1.494 -7.100 -3.645 65 HZ3 LYS 8 HZ3 LYS 8 1.405 -8.670 -3.277 66 H GLU 9 H GLU 9 -1.706 -10.838 1.304 67 HA GLU 9 HA GLU 9 -0.263 -11.204 3.117 68 HB2 GLU 9 HB2 GLU 9 0.209 -13.776 1.601 69 HB3 GLU 9 HB3 GLU 9 0.332 -13.517 3.341 70 HG2 GLU 9 HG2 GLU 9 -2.035 -13.120 3.520 71 HG3 GLU 9 HG3 GLU 9 -2.263 -13.231 1.775 72 H GLY 10 H GLY 10 1.204 -9.681 1.093 73 HA2 GLY 10 HA2 GLY 10 3.877 -10.882 0.901 74 HA3 GLY 10 HA3 GLY 10 3.326 -9.384 0.158 75 H HIS 11 H HIS 11 2.328 -8.184 2.522 76 HA HIS 11 HA HIS 11 4.261 -8.008 4.618 77 HB2 HIS 11 HB2 HIS 11 4.877 -5.574 4.110 78 HB3 HIS 11 HB3 HIS 11 5.653 -6.780 3.110 79 HD1 HIS 11 HD1 HIS 11 5.905 -5.682 0.802 80 HD2 HIS 11 HD2 HIS 11 2.291 -4.701 2.705 81 HE1 HIS 11 HE1 HIS 11 4.476 -4.374 -0.872 82 H GLN 12 H GLN 12 3.757 -5.501 5.528 83 HA GLN 12 HA GLN 12 0.791 -5.131 5.726 84 HB2 GLN 12 HB2 GLN 12 2.705 -5.855 7.731 85 HB3 GLN 12 HB3 GLN 12 2.432 -4.143 7.926 86 HG2 GLN 12 HG2 GLN 12 0.016 -4.549 8.255 87 HG3 GLN 12 HG3 GLN 12 0.196 -6.227 7.716 88 HE21 GLN 12 HE21 GLN 12 0.142 -4.226 10.510 89 HE22 GLN 12 HE22 GLN 12 0.795 -5.425 11.612 90 H MET 13 H MET 13 0.379 -2.892 6.676 91 HA MET 13 HA MET 13 0.596 -1.066 4.588 92 HB2 MET 13 HB2 MET 13 0.252 -0.633 7.551 93 HB3 MET 13 HB3 MET 13 -0.020 0.583 6.270 94 HG2 MET 13 HG2 MET 13 -1.821 -0.599 5.363 95 HG3 MET 13 HG3 MET 13 -1.410 -2.050 6.178 96 HE1 MET 13 HE1 MET 13 -3.329 -2.929 7.440 97 HE2 MET 13 HE2 MET 13 -1.917 -2.774 8.503 98 HE3 MET 13 HE3 MET 13 -3.526 -2.329 9.092 99 H LYS 14 H LYS 14 2.828 -1.341 7.317 100 HA LYS 14 HA LYS 14 4.377 0.996 6.801 101 HB2 LYS 14 HB2 LYS 14 4.787 -1.583 8.310 102 HB3 LYS 14 HB3 LYS 14 6.093 -0.402 8.208 103 HG2 LYS 14 HG2 LYS 14 4.865 1.281 9.316 104 HG3 LYS 14 HG3 LYS 14 3.328 0.506 9.038 105 HD2 LYS 14 HD2 LYS 14 4.961 -1.294 10.592 106 HD3 LYS 14 HD3 LYS 14 5.085 0.297 11.303 107 HE2 LYS 14 HE2 LYS 14 3.271 -1.025 12.321 108 HE3 LYS 14 HE3 LYS 14 2.660 0.457 11.578 109 HZ1 LYS 14 HZ1 LYS 14 1.392 -1.669 11.158 110 HZ2 LYS 14 HZ2 LYS 14 2.624 -2.150 10.199 111 HZ3 LYS 14 HZ3 LYS 14 1.724 -0.760 9.849 112 H ASP 15 H ASP 15 4.344 -2.007 5.173 113 HA ASP 15 HA ASP 15 6.790 -1.240 3.610 114 HB2 ASP 15 HB2 ASP 15 5.789 -3.743 4.716 115 HB3 ASP 15 HB3 ASP 15 6.036 -3.842 2.972 116 H CYS 16 H CYS 16 3.337 -1.773 3.395 117 HA CYS 16 HA CYS 16 3.192 -1.995 0.528 118 HB2 CYS 16 HB2 CYS 16 1.575 -2.928 2.255 119 HB3 CYS 16 HB3 CYS 16 1.039 -1.429 2.572 120 H THR 17 H THR 17 2.028 0.518 2.748 121 HA THR 17 HA THR 17 1.079 2.551 2.275 122 HB THR 17 HB THR 17 3.148 3.071 3.189 123 HG1 THR 17 HG1 THR 17 2.505 5.026 2.844 124 HG21 THR 17 HG21 THR 17 5.053 3.835 1.752 125 HG22 THR 17 HG22 THR 17 4.257 3.024 0.398 126 HG23 THR 17 HG23 THR 17 4.786 2.079 1.793 127 H GLU 18 H GLU 18 0.351 0.887 0.185 128 HA GLU 18 HA GLU 18 0.611 2.547 -2.250 129 HB2 GLU 18 HB2 GLU 18 -0.261 -0.240 -1.630 130 HB3 GLU 18 HB3 GLU 18 -0.558 0.459 -3.220 131 HG2 GLU 18 HG2 GLU 18 2.209 0.917 -2.309 132 HG3 GLU 18 HG3 GLU 18 1.788 -0.794 -2.396 133 H ARG 19 H ARG 19 -1.357 3.201 0.035 134 HA ARG 19 HA ARG 19 -3.244 4.372 0.313 135 HB2 ARG 19 HB2 ARG 19 -2.302 5.560 -1.782 136 HB3 ARG 19 HB3 ARG 19 -3.470 4.683 -2.713 137 HG2 ARG 19 HG2 ARG 19 -4.832 5.977 -0.485 138 HG3 ARG 19 HG3 ARG 19 -3.784 7.138 -1.261 139 HD2 ARG 19 HD2 ARG 19 -6.045 7.196 -2.203 140 HD3 ARG 19 HD3 ARG 19 -4.825 6.773 -3.421 141 HE ARG 19 HE ARG 19 -5.984 4.400 -2.248 142 HH11 ARG 19 HH11 ARG 19 -6.925 7.019 -4.436 143 HH12 ARG 19 HH12 ARG 19 -7.918 5.939 -5.390 144 HH21 ARG 19 HH21 ARG 19 -7.143 3.081 -3.694 145 HH22 ARG 19 HH22 ARG 19 -7.996 3.834 -5.022 146 H5' DT 20 H5' DT 20 11.373 1.880 2.117 147 H5'' DT 20 H5'' DT 20 9.703 2.204 2.557 148 H4' DT 20 H4' DT 20 10.949 4.216 1.855 149 H3' DT 20 H3' DT 20 8.317 3.562 0.978 150 H2' DT 20 H2' DT 20 9.035 3.322 -1.278 151 H2'' DT 20 H2'' DT 20 8.709 5.095 -1.250 152 H1' DT 20 H1' DT 20 11.022 5.532 -0.562 153 H3 DT 20 H3 DT 20 12.050 6.315 -4.890 154 H71 DT 20 H71 DT 20 13.529 1.708 -4.957 155 H72 DT 20 H72 DT 20 11.900 1.559 -5.614 156 H73 DT 20 H73 DT 20 12.253 0.941 -3.988 157 H6 DT 20 H6 DT 20 11.487 2.299 -2.286 158 HO5' DT 20 HO5' DT 20 9.771 0.332 1.336 159 H5' DA 21 H5' DA 21 8.040 7.369 -0.852 160 H5'' DA 21 H5'' DA 21 6.959 8.307 0.168 161 H4' DA 21 H4' DA 21 6.035 8.582 -1.890 162 H3' DA 21 H3' DA 21 4.520 6.484 -0.385 163 H2' DA 21 H2' DA 21 3.335 5.794 -2.312 164 H2'' DA 21 H2'' DA 21 3.668 7.248 -3.176 165 H1' DA 21 H1' DA 21 5.270 6.020 -4.246 166 H8 DA 21 H8 DA 21 3.891 4.017 -1.638 167 H61 DA 21 H61 DA 21 8.328 -0.239 -2.745 168 H62 DA 21 H62 DA 21 6.753 0.020 -2.006 169 H2 DA 21 H2 DA 21 9.402 3.363 -4.935 170 H5' DC 22 H5' DC 22 0.990 9.307 -0.534 171 H5'' DC 22 H5'' DC 22 1.419 10.711 0.403 172 H4' DC 22 H4' DC 22 -0.302 10.501 1.786 173 H3' DC 22 H3' DC 22 0.827 8.341 2.876 174 H2' DC 22 H2' DC 22 0.295 6.578 1.512 175 H2'' DC 22 H2'' DC 22 -1.314 6.658 2.239 176 H1' DC 22 H1' DC 22 -2.261 7.429 0.337 177 H41 DC 22 H41 DC 22 0.841 7.092 -5.321 178 H42 DC 22 H42 DC 22 1.497 5.592 -4.646 179 H5 DC 22 H5 DC 22 1.268 4.961 -2.414 180 H6 DC 22 H6 DC 22 0.449 5.606 -0.243 181 H5' DG 23 H5' DG 23 -2.428 6.857 4.086 182 H5'' DG 23 H5'' DG 23 -2.864 6.816 5.783 183 H4' DG 23 H4' DG 23 -2.646 4.591 4.484 184 H3' DG 23 H3' DG 23 -1.229 4.969 7.111 185 H2' DG 23 H2' DG 23 -0.347 2.827 6.911 186 H2'' DG 23 H2'' DG 23 -1.503 2.250 5.723 187 H1' DG 23 H1' DG 23 -0.079 2.909 4.044 188 H8 DG 23 H8 DG 23 1.645 1.905 6.410 189 H1 DG 23 H1 DG 23 5.193 7.058 4.888 190 H21 DG 23 H21 DG 23 4.100 8.148 3.249 191 H22 DG 23 H22 DG 23 2.418 7.889 3.030 192 H5' DC 24 H5' DC 24 -6.711 4.350 5.811 193 H5'' DC 24 H5'' DC 24 -5.230 3.445 5.456 194 H4' DC 24 H4' DC 24 -4.730 4.668 3.548 195 H3' DC 24 H3' DC 24 -6.819 6.728 4.279 196 H2' DC 24 H2' DC 24 -6.629 7.290 1.903 197 H2'' DC 24 H2'' DC 24 -5.145 6.322 1.758 198 H1' DC 24 H1' DC 24 -6.436 4.546 1.246 199 H41 DC 24 H41 DC 24 -12.625 6.712 1.280 200 H42 DC 24 H42 DC 24 -12.173 6.806 -0.422 201 H5 DC 24 H5 DC 24 -9.923 6.333 -1.152 202 H6 DC 24 H6 DC 24 -7.689 5.706 -0.376 203 H5' DC 25 H5' DC 25 -6.904 10.911 5.028 204 H5'' DC 25 H5'' DC 25 -7.716 9.510 5.754 205 H4' DC 25 H4' DC 25 -9.402 10.672 4.543 206 H3' DC 25 H3' DC 25 -8.417 8.228 3.053 207 HO3' DC 25 HO3' DC 25 -10.293 7.399 3.804 208 H2' DC 25 H2' DC 25 -9.628 8.730 1.197 209 H2'' DC 25 H2'' DC 25 -10.821 9.737 2.086 210 H1' DC 25 H1' DC 25 -9.618 11.523 1.330 211 H41 DC 25 H41 DC 25 -5.908 9.669 -3.368 212 H42 DC 25 H42 DC 25 -4.480 9.567 -2.324 213 H5 DC 25 H5 DC 25 -4.764 9.549 0.117 214 H6 DC 25 H6 DC 25 -6.385 9.972 1.918 Start of MODEL 7 1 H1 LYS 1 H1 LYS 1 -7.245 -11.026 3.252 2 H2 LYS 1 H2 LYS 1 -8.066 -11.869 4.382 3 H3 LYS 1 H3 LYS 1 -7.038 -12.659 3.359 4 HA LYS 1 HA LYS 1 -6.293 -10.623 5.348 5 HB2 LYS 1 HB2 LYS 1 -5.378 -12.278 6.768 6 HB3 LYS 1 HB3 LYS 1 -7.044 -12.722 6.406 7 HG2 LYS 1 HG2 LYS 1 -6.039 -14.293 4.594 8 HG3 LYS 1 HG3 LYS 1 -4.480 -14.002 5.371 9 HD2 LYS 1 HD2 LYS 1 -6.984 -15.184 6.647 10 HD3 LYS 1 HD3 LYS 1 -5.544 -16.075 6.193 11 HE2 LYS 1 HE2 LYS 1 -5.662 -13.917 8.362 12 HE3 LYS 1 HE3 LYS 1 -5.760 -15.653 8.634 13 HZ1 LYS 1 HZ1 LYS 1 -3.541 -15.139 8.977 14 HZ2 LYS 1 HZ2 LYS 1 -3.399 -14.154 7.660 15 HZ3 LYS 1 HZ3 LYS 1 -3.522 -15.763 7.458 16 H GLY 2 H GLY 2 -4.045 -10.133 5.569 17 HA2 GLY 2 HA2 GLY 2 -1.752 -10.761 4.584 18 HA3 GLY 2 HA3 GLY 2 -2.560 -10.622 3.025 19 H CYS 3 H CYS 3 -1.846 -8.829 2.041 20 HA CYS 3 HA CYS 3 -0.895 -6.453 3.304 21 HB2 CYS 3 HB2 CYS 3 -0.954 -7.451 0.737 22 HB3 CYS 3 HB3 CYS 3 -2.175 -6.185 0.649 23 H TRP 4 H TRP 4 -1.854 -4.435 3.467 24 HA TRP 4 HA TRP 4 -4.542 -4.243 4.444 25 HB2 TRP 4 HB2 TRP 4 -3.117 -2.610 5.268 26 HB3 TRP 4 HB3 TRP 4 -2.263 -2.449 3.769 27 HD1 TRP 4 HD1 TRP 4 -5.971 -1.565 4.670 28 HE1 TRP 4 HE1 TRP 4 -6.355 0.836 3.846 29 HE3 TRP 4 HE3 TRP 4 -1.277 -0.580 2.921 30 HZ2 TRP 4 HZ2 TRP 4 -4.711 2.993 2.821 31 HZ3 TRP 4 HZ3 TRP 4 -0.733 1.611 2.033 32 HH2 TRP 4 HH2 TRP 4 -2.414 3.444 1.954 33 H LYS 5 H LYS 5 -3.184 -3.033 1.344 34 HA LYS 5 HA LYS 5 -5.960 -2.814 0.271 35 HB2 LYS 5 HB2 LYS 5 -5.255 -1.169 -1.224 36 HB3 LYS 5 HB3 LYS 5 -4.639 -0.769 0.366 37 HG2 LYS 5 HG2 LYS 5 -2.725 -0.343 -0.741 38 HG3 LYS 5 HG3 LYS 5 -2.476 -2.068 -0.575 39 HD2 LYS 5 HD2 LYS 5 -2.005 -1.718 -2.819 40 HD3 LYS 5 HD3 LYS 5 -3.681 -2.248 -2.922 41 HE2 LYS 5 HE2 LYS 5 -4.460 0.038 -3.230 42 HE3 LYS 5 HE3 LYS 5 -2.916 0.690 -2.701 43 HZ1 LYS 5 HZ1 LYS 5 -2.945 0.846 -5.050 44 HZ2 LYS 5 HZ2 LYS 5 -3.385 -0.716 -5.268 45 HZ3 LYS 5 HZ3 LYS 5 -1.903 -0.380 -4.713 46 H CYS 6 H CYS 6 -2.815 -4.249 -0.583 47 HA CYS 6 HA CYS 6 -3.519 -5.093 -3.108 48 HB2 CYS 6 HB2 CYS 6 -1.439 -6.502 -1.434 49 HB3 CYS 6 HB3 CYS 6 -1.423 -6.087 -3.144 50 H GLY 7 H GLY 7 -3.416 -7.104 -0.166 51 HA2 GLY 7 HA2 GLY 7 -4.918 -8.808 0.452 52 HA3 GLY 7 HA3 GLY 7 -5.546 -8.825 -1.203 53 H LYS 8 H LYS 8 -2.177 -9.250 -0.163 54 HA LYS 8 HA LYS 8 -2.163 -11.997 -1.356 55 HB2 LYS 8 HB2 LYS 8 -0.079 -9.867 -1.818 56 HB3 LYS 8 HB3 LYS 8 -0.221 -11.419 -2.640 57 HG2 LYS 8 HG2 LYS 8 -2.357 -10.703 -3.672 58 HG3 LYS 8 HG3 LYS 8 -2.160 -9.082 -2.985 59 HD2 LYS 8 HD2 LYS 8 0.044 -10.318 -4.641 60 HD3 LYS 8 HD3 LYS 8 -1.373 -9.621 -5.416 61 HE2 LYS 8 HE2 LYS 8 0.451 -8.014 -5.368 62 HE3 LYS 8 HE3 LYS 8 -0.947 -7.444 -4.471 63 HZ1 LYS 8 HZ1 LYS 8 1.485 -8.662 -3.216 64 HZ2 LYS 8 HZ2 LYS 8 0.215 -8.050 -2.403 65 HZ3 LYS 8 HZ3 LYS 8 1.178 -7.065 -3.268 66 H GLU 9 H GLU 9 -1.593 -10.960 1.552 67 HA GLU 9 HA GLU 9 -0.016 -11.277 3.256 68 HB2 GLU 9 HB2 GLU 9 0.110 -13.900 1.741 69 HB3 GLU 9 HB3 GLU 9 0.763 -13.663 3.358 70 HG2 GLU 9 HG2 GLU 9 -1.327 -13.384 4.352 71 HG3 GLU 9 HG3 GLU 9 -2.114 -12.931 2.847 72 H GLY 10 H GLY 10 1.162 -9.678 1.247 73 HA2 GLY 10 HA2 GLY 10 3.874 -10.673 0.763 74 HA3 GLY 10 HA3 GLY 10 3.194 -9.150 0.226 75 H HIS 11 H HIS 11 2.345 -8.029 2.569 76 HA HIS 11 HA HIS 11 4.316 -7.980 4.671 77 HB2 HIS 11 HB2 HIS 11 4.963 -5.537 4.149 78 HB3 HIS 11 HB3 HIS 11 5.722 -6.788 3.182 79 HD1 HIS 11 HD1 HIS 11 5.753 -6.127 0.684 80 HD2 HIS 11 HD2 HIS 11 2.444 -4.650 2.829 81 HE1 HIS 11 HE1 HIS 11 4.343 -4.690 -0.935 82 H GLN 12 H GLN 12 3.933 -5.495 5.668 83 HA GLN 12 HA GLN 12 0.985 -5.102 6.161 84 HB2 GLN 12 HB2 GLN 12 3.069 -5.814 7.953 85 HB3 GLN 12 HB3 GLN 12 2.957 -4.068 8.104 86 HG2 GLN 12 HG2 GLN 12 0.519 -4.313 8.623 87 HG3 GLN 12 HG3 GLN 12 0.632 -6.054 8.339 88 HE21 GLN 12 HE21 GLN 12 1.877 -3.419 10.449 89 HE22 GLN 12 HE22 GLN 12 2.172 -4.506 11.824 90 H MET 13 H MET 13 0.715 -2.795 7.137 91 HA MET 13 HA MET 13 0.698 -1.325 4.722 92 HB2 MET 13 HB2 MET 13 0.330 -0.020 7.420 93 HB3 MET 13 HB3 MET 13 -0.383 0.378 5.841 94 HG2 MET 13 HG2 MET 13 -2.161 -0.745 6.705 95 HG3 MET 13 HG3 MET 13 -1.307 -2.029 5.962 96 HE1 MET 13 HE1 MET 13 -3.605 -2.493 8.009 97 HE2 MET 13 HE2 MET 13 -2.656 -3.847 7.403 98 HE3 MET 13 HE3 MET 13 -2.950 -3.683 9.143 99 H LYS 14 H LYS 14 2.968 -1.121 7.417 100 HA LYS 14 HA LYS 14 4.492 1.148 6.540 101 HB2 LYS 14 HB2 LYS 14 5.200 -1.353 8.143 102 HB3 LYS 14 HB3 LYS 14 6.298 0.000 7.964 103 HG2 LYS 14 HG2 LYS 14 3.525 0.132 9.207 104 HG3 LYS 14 HG3 LYS 14 5.011 -0.008 10.123 105 HD2 LYS 14 HD2 LYS 14 5.622 2.185 9.810 106 HD3 LYS 14 HD3 LYS 14 4.888 2.329 8.229 107 HE2 LYS 14 HE2 LYS 14 3.342 2.235 10.850 108 HE3 LYS 14 HE3 LYS 14 3.761 3.694 9.940 109 HZ1 LYS 14 HZ1 LYS 14 2.530 2.612 8.040 110 HZ2 LYS 14 HZ2 LYS 14 1.604 3.156 9.257 111 HZ3 LYS 14 HZ3 LYS 14 1.869 1.568 9.174 112 H ASP 15 H ASP 15 4.308 -1.951 5.048 113 HA ASP 15 HA ASP 15 6.662 -1.174 3.388 114 HB2 ASP 15 HB2 ASP 15 5.957 -3.661 4.758 115 HB3 ASP 15 HB3 ASP 15 6.393 -3.879 3.063 116 H CYS 16 H CYS 16 3.364 -1.609 3.360 117 HA CYS 16 HA CYS 16 3.151 -2.060 0.494 118 HB2 CYS 16 HB2 CYS 16 1.531 -3.066 2.096 119 HB3 CYS 16 HB3 CYS 16 1.134 -1.564 2.675 120 H THR 17 H THR 17 1.989 0.442 2.704 121 HA THR 17 HA THR 17 1.257 2.519 2.443 122 HB THR 17 HB THR 17 2.771 4.122 2.359 123 HG1 THR 17 HG1 THR 17 4.708 3.976 1.085 124 HG21 THR 17 HG21 THR 17 4.657 1.761 2.261 125 HG22 THR 17 HG22 THR 17 3.671 2.182 3.688 126 HG23 THR 17 HG23 THR 17 4.894 3.304 3.121 127 H GLU 18 H GLU 18 0.546 0.713 0.012 128 HA GLU 18 HA GLU 18 0.771 2.517 -2.135 129 HB2 GLU 18 HB2 GLU 18 -0.642 -0.143 -1.874 130 HB3 GLU 18 HB3 GLU 18 -0.553 0.693 -3.419 131 HG2 GLU 18 HG2 GLU 18 1.791 -0.261 -1.832 132 HG3 GLU 18 HG3 GLU 18 1.071 -1.122 -3.159 133 H ARG 19 H ARG 19 -1.749 2.688 0.075 134 HA ARG 19 HA ARG 19 -3.807 3.706 0.167 135 HB2 ARG 19 HB2 ARG 19 -2.547 5.366 -1.335 136 HB3 ARG 19 HB3 ARG 19 -3.454 4.694 -2.673 137 HG2 ARG 19 HG2 ARG 19 -5.563 5.376 -1.491 138 HG3 ARG 19 HG3 ARG 19 -4.547 6.112 -0.239 139 HD2 ARG 19 HD2 ARG 19 -4.372 7.978 -1.468 140 HD3 ARG 19 HD3 ARG 19 -3.526 7.088 -2.726 141 HE ARG 19 HE ARG 19 -6.239 8.086 -2.754 142 HH11 ARG 19 HH11 ARG 19 -4.101 5.718 -4.358 143 HH12 ARG 19 HH12 ARG 19 -5.090 5.747 -5.775 144 HH21 ARG 19 HH21 ARG 19 -7.459 7.899 -4.546 145 HH22 ARG 19 HH22 ARG 19 -7.041 6.733 -5.796 146 H5' DT 20 H5' DT 20 10.095 1.262 1.993 147 H5'' DT 20 H5'' DT 20 8.423 1.830 1.996 148 H4' DT 20 H4' DT 20 10.230 3.577 1.534 149 H3' DT 20 H3' DT 20 7.642 3.289 0.281 150 H2' DT 20 H2' DT 20 8.495 3.137 -1.858 151 H2'' DT 20 H2'' DT 20 8.672 4.912 -1.689 152 H1' DT 20 H1' DT 20 10.970 4.683 -0.963 153 H3 DT 20 H3 DT 20 13.199 1.510 -4.212 154 H71 DT 20 H71 DT 20 9.937 3.734 -6.948 155 H72 DT 20 H72 DT 20 11.026 5.102 -6.684 156 H73 DT 20 H73 DT 20 9.433 5.077 -5.897 157 H6 DT 20 H6 DT 20 9.718 4.787 -3.655 158 HO5' DT 20 HO5' DT 20 8.666 -0.134 0.788 159 H5' DA 21 H5' DA 21 7.682 7.337 -1.341 160 H5'' DA 21 H5'' DA 21 6.520 8.124 -0.271 161 H4' DA 21 H4' DA 21 5.664 8.503 -2.388 162 H3' DA 21 H3' DA 21 4.185 6.387 -0.869 163 H2' DA 21 H2' DA 21 2.966 5.667 -2.748 164 H2'' DA 21 H2'' DA 21 3.236 7.153 -3.604 165 H1' DA 21 H1' DA 21 4.850 5.903 -4.741 166 H8 DA 21 H8 DA 21 3.989 4.305 -1.499 167 H61 DA 21 H61 DA 21 7.163 -0.650 -3.505 168 H62 DA 21 H62 DA 21 6.136 0.013 -2.223 169 H2 DA 21 H2 DA 21 7.884 2.611 -6.330 170 H5' DC 22 H5' DC 22 0.821 9.980 -0.655 171 H5'' DC 22 H5'' DC 22 1.299 10.615 0.915 172 H4' DC 22 H4' DC 22 -0.825 10.366 1.441 173 H3' DC 22 H3' DC 22 0.320 8.083 2.446 174 H2' DC 22 H2' DC 22 -0.203 6.395 0.977 175 H2'' DC 22 H2'' DC 22 -1.880 6.592 1.478 176 H1' DC 22 H1' DC 22 -2.460 7.477 -0.490 177 H41 DC 22 H41 DC 22 1.018 6.949 -5.810 178 H42 DC 22 H42 DC 22 0.967 5.253 -5.305 179 H5 DC 22 H5 DC 22 0.630 4.643 -3.014 180 H6 DC 22 H6 DC 22 -0.266 5.402 -0.893 181 H5' DG 23 H5' DG 23 -3.030 6.821 3.661 182 H5'' DG 23 H5'' DG 23 -3.332 6.711 5.382 183 H4' DG 23 H4' DG 23 -3.099 4.600 3.830 184 H3' DG 23 H3' DG 23 -2.158 4.862 6.644 185 H2' DG 23 H2' DG 23 -1.009 2.869 6.580 186 H2'' DG 23 H2'' DG 23 -1.966 2.166 5.271 187 H1' DG 23 H1' DG 23 -0.450 2.889 3.765 188 H8 DG 23 H8 DG 23 1.097 1.897 6.128 189 H1 DG 23 H1 DG 23 4.642 7.068 4.720 190 H21 DG 23 H21 DG 23 3.344 8.644 3.985 191 H22 DG 23 H22 DG 23 1.604 8.382 3.825 192 H5' DC 24 H5' DC 24 -5.263 6.907 4.780 193 H5'' DC 24 H5'' DC 24 -6.940 6.463 4.988 194 H4' DC 24 H4' DC 24 -5.669 7.089 2.586 195 H3' DC 24 H3' DC 24 -8.213 5.621 3.145 196 H2' DC 24 H2' DC 24 -8.442 5.288 0.754 197 H2'' DC 24 H2'' DC 24 -7.132 6.425 0.484 198 H1' DC 24 H1' DC 24 -5.989 4.348 0.402 199 H41 DC 24 H41 DC 24 -10.165 -0.216 1.356 200 H42 DC 24 H42 DC 24 -10.052 -0.164 3.100 201 H5 DC 24 H5 DC 24 -8.440 1.396 4.184 202 H6 DC 24 H6 DC 24 -6.970 3.334 3.758 203 H5' DC 25 H5' DC 25 -10.965 7.841 5.020 204 H5'' DC 25 H5'' DC 25 -9.277 7.351 4.999 205 H4' DC 25 H4' DC 25 -10.689 6.081 6.619 206 H3' DC 25 H3' DC 25 -9.268 4.637 4.358 207 HO3' DC 25 HO3' DC 25 -7.878 4.167 6.269 208 H2' DC 25 H2' DC 25 -10.098 2.586 5.282 209 H2'' DC 25 H2'' DC 25 -10.428 3.341 6.860 210 H1' DC 25 H1' DC 25 -12.580 3.591 6.139 211 H41 DC 25 H41 DC 25 -13.816 0.305 0.910 212 H42 DC 25 H42 DC 25 -13.136 1.574 -0.122 213 H5 DC 25 H5 DC 25 -11.889 3.411 0.754 214 H6 DC 25 H6 DC 25 -11.283 4.599 2.806 Start of MODEL 8 1 H1 LYS 1 H1 LYS 1 -7.064 -10.172 3.631 2 H2 LYS 1 H2 LYS 1 -8.175 -10.928 4.577 3 H3 LYS 1 H3 LYS 1 -7.549 -11.697 3.266 4 HA LYS 1 HA LYS 1 -6.170 -10.984 5.770 5 HB2 LYS 1 HB2 LYS 1 -6.554 -13.685 4.418 6 HB3 LYS 1 HB3 LYS 1 -5.614 -13.413 5.870 7 HG2 LYS 1 HG2 LYS 1 -8.599 -12.790 5.698 8 HG3 LYS 1 HG3 LYS 1 -7.944 -14.351 6.197 9 HD2 LYS 1 HD2 LYS 1 -6.814 -13.362 8.113 10 HD3 LYS 1 HD3 LYS 1 -7.244 -11.737 7.593 11 HE2 LYS 1 HE2 LYS 1 -8.659 -12.438 9.427 12 HE3 LYS 1 HE3 LYS 1 -9.629 -12.179 7.972 13 HZ1 LYS 1 HZ1 LYS 1 -9.850 -14.536 7.706 14 HZ2 LYS 1 HZ2 LYS 1 -10.089 -14.289 9.306 15 HZ3 LYS 1 HZ3 LYS 1 -8.663 -14.862 8.788 16 H GLY 2 H GLY 2 -4.061 -10.592 5.749 17 HA2 GLY 2 HA2 GLY 2 -1.815 -10.925 4.754 18 HA3 GLY 2 HA3 GLY 2 -2.567 -10.823 3.159 19 H CYS 3 H CYS 3 -2.030 -8.979 2.189 20 HA CYS 3 HA CYS 3 -1.087 -6.629 3.479 21 HB2 CYS 3 HB2 CYS 3 -1.356 -7.557 0.838 22 HB3 CYS 3 HB3 CYS 3 -2.445 -6.163 0.943 23 H TRP 4 H TRP 4 -2.038 -4.776 4.006 24 HA TRP 4 HA TRP 4 -4.724 -4.284 4.724 25 HB2 TRP 4 HB2 TRP 4 -2.952 -2.853 5.479 26 HB3 TRP 4 HB3 TRP 4 -2.307 -2.694 3.892 27 HD1 TRP 4 HD1 TRP 4 -5.765 -1.607 5.375 28 HE1 TRP 4 HE1 TRP 4 -6.093 0.849 4.683 29 HE3 TRP 4 HE3 TRP 4 -1.307 -0.843 3.017 30 HZ2 TRP 4 HZ2 TRP 4 -4.623 2.828 3.196 31 HZ3 TRP 4 HZ3 TRP 4 -0.785 1.313 2.014 32 HH2 TRP 4 HH2 TRP 4 -2.447 3.178 2.030 33 H LYS 5 H LYS 5 -3.095 -3.161 1.716 34 HA LYS 5 HA LYS 5 -5.766 -2.800 0.449 35 HB2 LYS 5 HB2 LYS 5 -4.930 -1.032 -0.768 36 HB3 LYS 5 HB3 LYS 5 -4.240 -0.845 0.826 37 HG2 LYS 5 HG2 LYS 5 -2.401 -0.368 -0.449 38 HG3 LYS 5 HG3 LYS 5 -2.176 -2.090 -0.216 39 HD2 LYS 5 HD2 LYS 5 -1.663 -1.576 -2.504 40 HD3 LYS 5 HD3 LYS 5 -3.169 -2.466 -2.533 41 HE2 LYS 5 HE2 LYS 5 -4.466 -0.435 -2.804 42 HE3 LYS 5 HE3 LYS 5 -3.043 0.567 -2.591 43 HZ1 LYS 5 HZ1 LYS 5 -2.147 -0.356 -4.660 44 HZ2 LYS 5 HZ2 LYS 5 -3.631 0.293 -4.922 45 HZ3 LYS 5 HZ3 LYS 5 -3.439 -1.332 -4.830 46 H CYS 6 H CYS 6 -2.633 -4.353 -0.255 47 HA CYS 6 HA CYS 6 -3.216 -4.884 -2.961 48 HB2 CYS 6 HB2 CYS 6 -1.339 -6.541 -1.243 49 HB3 CYS 6 HB3 CYS 6 -1.259 -6.217 -2.961 50 H GLY 7 H GLY 7 -3.225 -7.115 -0.223 51 HA2 GLY 7 HA2 GLY 7 -4.951 -8.599 0.361 52 HA3 GLY 7 HA3 GLY 7 -5.458 -8.703 -1.327 53 H LYS 8 H LYS 8 -2.070 -9.070 -0.494 54 HA LYS 8 HA LYS 8 -2.255 -11.899 -1.422 55 HB2 LYS 8 HB2 LYS 8 -0.051 -9.934 -2.013 56 HB3 LYS 8 HB3 LYS 8 -0.339 -11.482 -2.796 57 HG2 LYS 8 HG2 LYS 8 -2.436 -10.652 -3.770 58 HG3 LYS 8 HG3 LYS 8 -2.166 -9.049 -3.073 59 HD2 LYS 8 HD2 LYS 8 -0.094 -10.302 -4.897 60 HD3 LYS 8 HD3 LYS 8 -1.530 -9.513 -5.544 61 HE2 LYS 8 HE2 LYS 8 0.358 -7.978 -5.531 62 HE3 LYS 8 HE3 LYS 8 -0.971 -7.401 -4.533 63 HZ1 LYS 8 HZ1 LYS 8 1.214 -7.149 -3.420 64 HZ2 LYS 8 HZ2 LYS 8 1.449 -8.767 -3.468 65 HZ3 LYS 8 HZ3 LYS 8 0.245 -8.139 -2.567 66 H GLU 9 H GLU 9 -1.460 -10.612 1.394 67 HA GLU 9 HA GLU 9 -0.040 -11.113 3.128 68 HB2 GLU 9 HB2 GLU 9 0.235 -13.788 1.752 69 HB3 GLU 9 HB3 GLU 9 0.643 -13.435 3.422 70 HG2 GLU 9 HG2 GLU 9 -1.577 -13.182 4.088 71 HG3 GLU 9 HG3 GLU 9 -2.165 -12.831 2.464 72 H GLY 10 H GLY 10 1.189 -9.722 0.903 73 HA2 GLY 10 HA2 GLY 10 3.934 -10.737 0.685 74 HA3 GLY 10 HA3 GLY 10 3.288 -9.239 -0.009 75 H HIS 11 H HIS 11 2.250 -7.964 2.242 76 HA HIS 11 HA HIS 11 4.219 -7.851 4.370 77 HB2 HIS 11 HB2 HIS 11 4.755 -5.413 3.876 78 HB3 HIS 11 HB3 HIS 11 5.495 -6.594 2.834 79 HD1 HIS 11 HD1 HIS 11 5.485 -5.711 0.433 80 HD2 HIS 11 HD2 HIS 11 2.086 -4.637 2.626 81 HE1 HIS 11 HE1 HIS 11 3.997 -4.316 -1.129 82 H GLN 12 H GLN 12 3.872 -5.530 5.454 83 HA GLN 12 HA GLN 12 1.008 -5.032 6.163 84 HB2 GLN 12 HB2 GLN 12 3.632 -5.221 7.564 85 HB3 GLN 12 HB3 GLN 12 2.788 -3.752 7.914 86 HG2 GLN 12 HG2 GLN 12 0.867 -4.984 8.782 87 HG3 GLN 12 HG3 GLN 12 1.471 -6.505 8.098 88 HE21 GLN 12 HE21 GLN 12 1.897 -4.139 10.708 89 HE22 GLN 12 HE22 GLN 12 3.074 -5.103 11.601 90 H MET 13 H MET 13 0.532 -2.866 6.795 91 HA MET 13 HA MET 13 0.470 -1.065 4.680 92 HB2 MET 13 HB2 MET 13 0.465 -0.415 7.648 93 HB3 MET 13 HB3 MET 13 -0.238 0.551 6.332 94 HG2 MET 13 HG2 MET 13 -2.045 -0.752 6.068 95 HG3 MET 13 HG3 MET 13 -1.242 -2.181 6.538 96 HE1 MET 13 HE1 MET 13 -3.828 0.410 9.163 97 HE2 MET 13 HE2 MET 13 -2.740 1.192 8.000 98 HE3 MET 13 HE3 MET 13 -3.975 0.038 7.438 99 H LYS 14 H LYS 14 2.951 -1.192 7.190 100 HA LYS 14 HA LYS 14 4.278 1.275 6.479 101 HB2 LYS 14 HB2 LYS 14 4.817 -1.136 8.206 102 HB3 LYS 14 HB3 LYS 14 6.127 -0.024 7.906 103 HG2 LYS 14 HG2 LYS 14 5.147 1.706 9.109 104 HG3 LYS 14 HG3 LYS 14 3.490 1.189 8.763 105 HD2 LYS 14 HD2 LYS 14 5.361 -0.437 10.501 106 HD3 LYS 14 HD3 LYS 14 4.340 0.842 11.181 107 HE2 LYS 14 HE2 LYS 14 3.281 -1.535 9.578 108 HE3 LYS 14 HE3 LYS 14 3.408 -1.508 11.334 109 HZ1 LYS 14 HZ1 LYS 14 1.898 0.269 11.462 110 HZ2 LYS 14 HZ2 LYS 14 1.196 -0.895 10.543 111 HZ3 LYS 14 HZ3 LYS 14 1.769 0.500 9.852 112 H ASP 15 H ASP 15 4.474 -1.913 5.213 113 HA ASP 15 HA ASP 15 6.871 -1.205 3.553 114 HB2 ASP 15 HB2 ASP 15 5.616 -3.661 4.600 115 HB3 ASP 15 HB3 ASP 15 6.269 -3.787 2.958 116 H CYS 16 H CYS 16 3.465 -1.682 3.414 117 HA CYS 16 HA CYS 16 3.179 -1.943 0.573 118 HB2 CYS 16 HB2 CYS 16 1.693 -2.787 2.514 119 HB3 CYS 16 HB3 CYS 16 1.108 -1.266 2.666 120 H THR 17 H THR 17 1.912 0.551 2.716 121 HA THR 17 HA THR 17 1.246 2.680 2.412 122 HB THR 17 HB THR 17 2.894 4.270 1.938 123 HG1 THR 17 HG1 THR 17 3.946 2.360 0.166 124 HG21 THR 17 HG21 THR 17 4.905 3.526 2.966 125 HG22 THR 17 HG22 THR 17 4.607 1.839 2.487 126 HG23 THR 17 HG23 THR 17 3.586 2.594 3.727 127 H GLU 18 H GLU 18 0.588 0.697 0.095 128 HA GLU 18 HA GLU 18 0.861 2.426 -2.174 129 HB2 GLU 18 HB2 GLU 18 0.165 -0.450 -1.736 130 HB3 GLU 18 HB3 GLU 18 -0.212 0.237 -3.302 131 HG2 GLU 18 HG2 GLU 18 2.524 0.847 -2.347 132 HG3 GLU 18 HG3 GLU 18 2.199 -0.866 -2.591 133 H ARG 19 H ARG 19 -1.552 2.602 -0.075 134 HA ARG 19 HA ARG 19 -3.551 3.512 0.084 135 HB2 ARG 19 HB2 ARG 19 -3.971 5.179 -1.249 136 HB3 ARG 19 HB3 ARG 19 -2.578 4.667 -2.191 137 HG2 ARG 19 HG2 ARG 19 -4.082 3.247 -3.577 138 HG3 ARG 19 HG3 ARG 19 -5.457 4.070 -2.788 139 HD2 ARG 19 HD2 ARG 19 -4.775 6.174 -3.809 140 HD3 ARG 19 HD3 ARG 19 -3.301 5.402 -4.452 141 HE ARG 19 HE ARG 19 -5.649 3.923 -5.219 142 HH11 ARG 19 HH11 ARG 19 -3.858 6.825 -6.215 143 HH12 ARG 19 HH12 ARG 19 -4.259 6.551 -7.878 144 HH21 ARG 19 HH21 ARG 19 -6.218 3.778 -7.331 145 HH22 ARG 19 HH22 ARG 19 -5.575 4.920 -8.489 146 H5' DT 20 H5' DT 20 9.884 2.999 3.404 147 H5'' DT 20 H5'' DT 20 8.168 3.358 3.617 148 H4' DT 20 H4' DT 20 9.307 5.020 2.184 149 H3' DT 20 H3' DT 20 6.923 3.569 1.435 150 H2' DT 20 H2' DT 20 7.609 2.842 -0.568 151 H2'' DT 20 H2'' DT 20 7.497 4.526 -1.135 152 H1' DT 20 H1' DT 20 9.789 4.916 -0.788 153 H3 DT 20 H3 DT 20 11.453 2.930 -4.431 154 H71 DT 20 H71 DT 20 11.133 -1.310 -2.130 155 H72 DT 20 H72 DT 20 10.977 -0.779 -0.441 156 H73 DT 20 H73 DT 20 12.532 -0.630 -1.296 157 H6 DT 20 H6 DT 20 10.069 1.318 -0.101 158 HO5' DT 20 HO5' DT 20 8.921 1.063 3.078 159 H5' DA 21 H5' DA 21 7.278 8.603 -1.974 160 H5'' DA 21 H5'' DA 21 6.082 8.982 -0.726 161 H4' DA 21 H4' DA 21 5.011 9.021 -2.889 162 H3' DA 21 H3' DA 21 4.197 6.805 -1.003 163 H2' DA 21 H2' DA 21 2.728 5.943 -2.651 164 H2'' DA 21 H2'' DA 21 2.850 7.354 -3.652 165 H1' DA 21 H1' DA 21 4.406 6.089 -4.772 166 H8 DA 21 H8 DA 21 3.556 4.371 -1.738 167 H61 DA 21 H61 DA 21 7.787 0.079 -3.481 168 H62 DA 21 H62 DA 21 6.393 0.334 -2.422 169 H2 DA 21 H2 DA 21 8.570 3.650 -5.753 170 H5' DC 22 H5' DC 22 0.244 9.350 -0.918 171 H5'' DC 22 H5'' DC 22 0.643 10.557 0.288 172 H4' DC 22 H4' DC 22 -1.263 10.216 1.292 173 H3' DC 22 H3' DC 22 0.023 8.032 2.368 174 H2' DC 22 H2' DC 22 -0.701 6.169 1.226 175 H2'' DC 22 H2'' DC 22 -2.326 6.516 1.818 176 H1' DC 22 H1' DC 22 -3.052 7.150 -0.211 177 H41 DC 22 H41 DC 22 0.164 6.639 -5.677 178 H42 DC 22 H42 DC 22 1.153 5.356 -4.939 179 H5 DC 22 H5 DC 22 0.886 4.769 -2.601 180 H6 DC 22 H6 DC 22 -0.102 5.493 -0.511 181 H5' DG 23 H5' DG 23 -3.211 6.590 3.929 182 H5'' DG 23 H5'' DG 23 -3.249 6.470 5.691 183 H4' DG 23 H4' DG 23 -3.154 4.383 3.956 184 H3' DG 23 H3' DG 23 -2.270 4.557 6.800 185 H2' DG 23 H2' DG 23 -1.035 2.628 6.700 186 H2'' DG 23 H2'' DG 23 -1.929 1.909 5.360 187 H1' DG 23 H1' DG 23 -0.437 2.666 3.900 188 H8 DG 23 H8 DG 23 1.123 1.960 6.591 189 H1 DG 23 H1 DG 23 4.635 6.806 4.274 190 H21 DG 23 H21 DG 23 3.348 7.806 2.616 191 H22 DG 23 H22 DG 23 1.655 7.544 2.675 192 H5' DC 24 H5' DC 24 -5.226 6.503 4.794 193 H5'' DC 24 H5'' DC 24 -6.931 6.189 4.941 194 H4' DC 24 H4' DC 24 -5.632 6.812 2.618 195 H3' DC 24 H3' DC 24 -8.188 5.204 2.831 196 H2' DC 24 H2' DC 24 -8.103 5.135 0.391 197 H2'' DC 24 H2'' DC 24 -6.716 6.245 0.467 198 H1' DC 24 H1' DC 24 -5.701 4.073 0.350 199 H41 DC 24 H41 DC 24 -9.619 -0.716 1.101 200 H42 DC 24 H42 DC 24 -9.541 -0.645 2.865 201 H5 DC 24 H5 DC 24 -8.326 1.128 3.995 202 H6 DC 24 H6 DC 24 -6.908 3.086 3.625 203 H5' DC 25 H5' DC 25 -10.879 7.831 4.846 204 H5'' DC 25 H5'' DC 25 -9.141 7.546 4.742 205 H4' DC 25 H4' DC 25 -9.908 6.526 6.716 206 H3' DC 25 H3' DC 25 -8.681 4.902 4.648 207 HO3' DC 25 HO3' DC 25 -7.734 4.013 6.610 208 H2' DC 25 H2' DC 25 -10.558 3.436 4.571 209 H2'' DC 25 H2'' DC 25 -9.769 2.747 6.027 210 H1' DC 25 H1' DC 25 -11.004 4.228 7.483 211 H41 DC 25 H41 DC 25 -16.255 0.809 7.283 212 H42 DC 25 H42 DC 25 -16.842 1.714 5.882 213 H5 DC 25 H5 DC 25 -15.491 3.235 4.671 214 H6 DC 25 H6 DC 25 -13.330 4.378 4.609 Start of MODEL 9 1 H1 LYS 1 H1 LYS 1 -5.993 -9.805 5.231 2 H2 LYS 1 H2 LYS 1 -6.240 -9.530 6.821 3 H3 LYS 1 H3 LYS 1 -7.182 -10.604 6.019 4 HA LYS 1 HA LYS 1 -5.228 -11.354 7.543 5 HB2 LYS 1 HB2 LYS 1 -5.136 -13.484 6.463 6 HB3 LYS 1 HB3 LYS 1 -6.787 -12.885 6.543 7 HG2 LYS 1 HG2 LYS 1 -6.662 -12.281 4.115 8 HG3 LYS 1 HG3 LYS 1 -5.020 -12.964 4.058 9 HD2 LYS 1 HD2 LYS 1 -5.983 -15.164 4.830 10 HD3 LYS 1 HD3 LYS 1 -7.596 -14.446 4.681 11 HE2 LYS 1 HE2 LYS 1 -7.220 -14.011 2.287 12 HE3 LYS 1 HE3 LYS 1 -5.555 -14.601 2.417 13 HZ1 LYS 1 HZ1 LYS 1 -6.434 -16.807 2.969 14 HZ2 LYS 1 HZ2 LYS 1 -6.994 -16.298 1.518 15 HZ3 LYS 1 HZ3 LYS 1 -7.967 -16.267 2.857 16 H GLY 2 H GLY 2 -4.511 -10.721 4.078 17 HA2 GLY 2 HA2 GLY 2 -1.576 -10.862 4.522 18 HA3 GLY 2 HA3 GLY 2 -2.436 -10.664 3.004 19 H CYS 3 H CYS 3 -1.665 -8.782 2.214 20 HA CYS 3 HA CYS 3 -1.059 -6.378 3.447 21 HB2 CYS 3 HB2 CYS 3 -0.891 -7.201 0.968 22 HB3 CYS 3 HB3 CYS 3 -2.507 -6.524 0.820 23 H TRP 4 H TRP 4 -2.197 -4.373 3.217 24 HA TRP 4 HA TRP 4 -4.976 -4.275 4.251 25 HB2 TRP 4 HB2 TRP 4 -3.602 -2.699 5.309 26 HB3 TRP 4 HB3 TRP 4 -2.595 -2.541 3.924 27 HD1 TRP 4 HD1 TRP 4 -6.314 -1.423 4.430 28 HE1 TRP 4 HE1 TRP 4 -6.416 1.022 3.591 29 HE3 TRP 4 HE3 TRP 4 -1.412 -0.814 3.227 30 HZ2 TRP 4 HZ2 TRP 4 -4.547 2.942 2.454 31 HZ3 TRP 4 HZ3 TRP 4 -0.589 1.250 2.337 32 HH2 TRP 4 HH2 TRP 4 -2.124 3.216 1.943 33 H LYS 5 H LYS 5 -3.195 -3.449 1.281 34 HA LYS 5 HA LYS 5 -5.790 -2.748 -0.045 35 HB2 LYS 5 HB2 LYS 5 -4.944 -0.870 -0.964 36 HB3 LYS 5 HB3 LYS 5 -4.125 -0.884 0.571 37 HG2 LYS 5 HG2 LYS 5 -2.472 -0.227 -0.851 38 HG3 LYS 5 HG3 LYS 5 -2.145 -1.945 -0.718 39 HD2 LYS 5 HD2 LYS 5 -1.845 -1.230 -3.005 40 HD3 LYS 5 HD3 LYS 5 -3.200 -2.293 -2.983 41 HE2 LYS 5 HE2 LYS 5 -3.642 0.701 -2.779 42 HE3 LYS 5 HE3 LYS 5 -3.185 -0.011 -4.324 43 HZ1 LYS 5 HZ1 LYS 5 -5.118 -1.460 -4.199 44 HZ2 LYS 5 HZ2 LYS 5 -5.581 0.122 -4.119 45 HZ3 LYS 5 HZ3 LYS 5 -5.598 -0.767 -2.778 46 H CYS 6 H CYS 6 -2.669 -4.321 -0.529 47 HA CYS 6 HA CYS 6 -2.959 -4.707 -3.316 48 HB2 CYS 6 HB2 CYS 6 -1.239 -6.316 -1.380 49 HB3 CYS 6 HB3 CYS 6 -0.978 -6.054 -3.106 50 H GLY 7 H GLY 7 -3.302 -6.976 -0.645 51 HA2 GLY 7 HA2 GLY 7 -5.214 -8.301 -0.280 52 HA3 GLY 7 HA3 GLY 7 -5.468 -8.490 -2.031 53 H LYS 8 H LYS 8 -2.354 -8.888 -0.498 54 HA LYS 8 HA LYS 8 -2.299 -11.840 -0.974 55 HB2 LYS 8 HB2 LYS 8 -0.099 -9.899 -1.721 56 HB3 LYS 8 HB3 LYS 8 -0.259 -11.577 -2.215 57 HG2 LYS 8 HG2 LYS 8 -2.139 -11.008 -3.683 58 HG3 LYS 8 HG3 LYS 8 -2.096 -9.314 -3.193 59 HD2 LYS 8 HD2 LYS 8 0.318 -10.604 -4.478 60 HD3 LYS 8 HD3 LYS 8 -1.036 -9.997 -5.420 61 HE2 LYS 8 HE2 LYS 8 0.670 -8.320 -5.375 62 HE3 LYS 8 HE3 LYS 8 -0.762 -7.734 -4.533 63 HZ1 LYS 8 HZ1 LYS 8 1.592 -8.890 -3.133 64 HZ2 LYS 8 HZ2 LYS 8 0.380 -8.067 -2.428 65 HZ3 LYS 8 HZ3 LYS 8 1.423 -7.275 -3.407 66 H GLU 9 H GLU 9 -0.723 -12.933 0.408 67 HA GLU 9 HA GLU 9 0.093 -11.473 2.823 68 HB2 GLU 9 HB2 GLU 9 0.658 -14.303 1.928 69 HB3 GLU 9 HB3 GLU 9 1.233 -13.565 3.439 70 HG2 GLU 9 HG2 GLU 9 -1.154 -13.173 4.098 71 HG3 GLU 9 HG3 GLU 9 -1.624 -14.215 2.742 72 H GLY 10 H GLY 10 1.215 -9.992 0.899 73 HA2 GLY 10 HA2 GLY 10 4.045 -10.807 0.487 74 HA3 GLY 10 HA3 GLY 10 3.236 -9.383 -0.172 75 H HIS 11 H HIS 11 2.118 -8.392 2.295 76 HA HIS 11 HA HIS 11 4.153 -7.820 4.221 77 HB2 HIS 11 HB2 HIS 11 4.460 -5.430 3.501 78 HB3 HIS 11 HB3 HIS 11 5.257 -6.590 2.457 79 HD1 HIS 11 HD1 HIS 11 5.009 -5.661 0.000 80 HD2 HIS 11 HD2 HIS 11 1.861 -4.714 2.548 81 HE1 HIS 11 HE1 HIS 11 3.315 -4.395 -1.404 82 H GLN 12 H GLN 12 3.458 -5.606 5.366 83 HA GLN 12 HA GLN 12 0.494 -5.046 5.429 84 HB2 GLN 12 HB2 GLN 12 1.279 -6.510 7.287 85 HB3 GLN 12 HB3 GLN 12 2.495 -5.311 7.707 86 HG2 GLN 12 HG2 GLN 12 0.814 -3.767 8.477 87 HG3 GLN 12 HG3 GLN 12 -0.487 -4.724 7.727 88 HE21 GLN 12 HE21 GLN 12 2.132 -5.040 10.222 89 HE22 GLN 12 HE22 GLN 12 1.155 -6.135 11.217 90 H MET 13 H MET 13 0.193 -2.905 6.733 91 HA MET 13 HA MET 13 0.457 -1.188 4.611 92 HB2 MET 13 HB2 MET 13 0.067 -0.101 7.387 93 HB3 MET 13 HB3 MET 13 -0.584 0.450 5.827 94 HG2 MET 13 HG2 MET 13 -2.430 -0.644 6.525 95 HG3 MET 13 HG3 MET 13 -1.620 -1.956 5.788 96 HE1 MET 13 HE1 MET 13 -4.002 -2.167 7.910 97 HE2 MET 13 HE2 MET 13 -3.220 -3.609 7.234 98 HE3 MET 13 HE3 MET 13 -3.437 -3.469 8.977 99 H LYS 14 H LYS 14 2.695 -1.388 7.279 100 HA LYS 14 HA LYS 14 4.172 1.035 6.769 101 HB2 LYS 14 HB2 LYS 14 4.626 -1.572 8.264 102 HB3 LYS 14 HB3 LYS 14 5.946 -0.436 8.085 103 HG2 LYS 14 HG2 LYS 14 5.035 1.116 9.500 104 HG3 LYS 14 HG3 LYS 14 3.385 0.825 8.985 105 HD2 LYS 14 HD2 LYS 14 4.946 -1.063 10.769 106 HD3 LYS 14 HD3 LYS 14 3.898 0.214 11.389 107 HE2 LYS 14 HE2 LYS 14 2.981 -2.058 9.574 108 HE3 LYS 14 HE3 LYS 14 2.865 -2.092 11.325 109 HZ1 LYS 14 HZ1 LYS 14 1.356 -0.219 11.264 110 HZ2 LYS 14 HZ2 LYS 14 0.770 -1.355 10.309 111 HZ3 LYS 14 HZ3 LYS 14 1.500 0.000 9.673 112 H ASP 15 H ASP 15 4.370 -2.227 5.429 113 HA ASP 15 HA ASP 15 6.849 -1.512 3.905 114 HB2 ASP 15 HB2 ASP 15 5.443 -3.995 4.759 115 HB3 ASP 15 HB3 ASP 15 6.146 -4.035 3.144 116 H CYS 16 H CYS 16 3.431 -1.817 3.553 117 HA CYS 16 HA CYS 16 3.302 -1.991 0.685 118 HB2 CYS 16 HB2 CYS 16 1.640 -2.849 2.391 119 HB3 CYS 16 HB3 CYS 16 1.188 -1.307 2.741 120 H THR 17 H THR 17 1.992 0.461 2.826 121 HA THR 17 HA THR 17 1.237 2.514 2.600 122 HB THR 17 HB THR 17 2.643 4.254 2.304 123 HG1 THR 17 HG1 THR 17 4.163 2.686 0.502 124 HG21 THR 17 HG21 THR 17 3.534 2.576 3.950 125 HG22 THR 17 HG22 THR 17 4.759 3.666 3.253 126 HG23 THR 17 HG23 THR 17 4.616 1.988 2.664 127 H GLU 18 H GLU 18 0.569 0.654 0.187 128 HA GLU 18 HA GLU 18 0.810 2.495 -1.949 129 HB2 GLU 18 HB2 GLU 18 -0.249 -0.325 -1.795 130 HB3 GLU 18 HB3 GLU 18 -0.141 0.524 -3.328 131 HG2 GLU 18 HG2 GLU 18 2.155 -0.037 -1.494 132 HG3 GLU 18 HG3 GLU 18 1.726 -1.019 -2.881 133 H ARG 19 H ARG 19 -1.633 2.981 0.009 134 HA ARG 19 HA ARG 19 -3.568 3.880 0.026 135 HB2 ARG 19 HB2 ARG 19 -2.742 5.181 -2.011 136 HB3 ARG 19 HB3 ARG 19 -3.548 4.015 -3.035 137 HG2 ARG 19 HG2 ARG 19 -5.570 4.836 -1.237 138 HG3 ARG 19 HG3 ARG 19 -4.580 6.270 -1.518 139 HD2 ARG 19 HD2 ARG 19 -6.318 6.296 -3.147 140 HD3 ARG 19 HD3 ARG 19 -4.827 5.870 -4.001 141 HE ARG 19 HE ARG 19 -6.005 3.440 -3.285 142 HH11 ARG 19 HH11 ARG 19 -6.818 6.148 -5.425 143 HH12 ARG 19 HH12 ARG 19 -7.948 5.141 -6.330 144 HH21 ARG 19 HH21 ARG 19 -7.527 2.292 -4.608 145 HH22 ARG 19 HH22 ARG 19 -8.261 3.172 -5.930 146 H5' DT 20 H5' DT 20 8.834 7.054 3.845 147 H5'' DT 20 H5'' DT 20 8.196 7.865 2.426 148 H4' DT 20 H4' DT 20 9.632 6.209 1.606 149 H3' DT 20 H3' DT 20 6.801 5.681 1.054 150 H2' DT 20 H2' DT 20 6.893 3.532 1.886 151 H2'' DT 20 H2'' DT 20 7.730 3.185 0.337 152 H1' DT 20 H1' DT 20 9.885 3.519 1.327 153 H3 DT 20 H3 DT 20 10.024 -0.832 2.561 154 H71 DT 20 H71 DT 20 9.665 1.280 6.981 155 H72 DT 20 H72 DT 20 8.116 0.458 6.772 156 H73 DT 20 H73 DT 20 8.183 2.222 6.689 157 H6 DT 20 H6 DT 20 8.351 3.186 4.609 158 HO5' DT 20 HO5' DT 20 6.559 7.449 4.012 159 H5' DA 21 H5' DA 21 7.084 7.927 -3.379 160 H5'' DA 21 H5'' DA 21 5.967 8.509 -2.144 161 H4' DA 21 H4' DA 21 4.857 7.877 -4.250 162 H3' DA 21 H3' DA 21 4.155 6.362 -1.745 163 H2' DA 21 H2' DA 21 2.747 4.883 -3.042 164 H2'' DA 21 H2'' DA 21 2.813 5.932 -4.427 165 H1' DA 21 H1' DA 21 4.470 4.425 -5.098 166 H8 DA 21 H8 DA 21 3.817 4.002 -1.561 167 H61 DA 21 H61 DA 21 8.387 -0.260 -1.391 168 H62 DA 21 H62 DA 21 6.991 0.383 -0.527 169 H2 DA 21 H2 DA 21 8.746 1.871 -5.148 170 H5' DC 22 H5' DC 22 0.441 10.324 -0.663 171 H5'' DC 22 H5'' DC 22 1.620 10.116 0.638 172 H4' DC 22 H4' DC 22 -0.407 9.931 1.687 173 H3' DC 22 H3' DC 22 1.018 7.453 1.355 174 H2' DC 22 H2' DC 22 -0.547 5.871 1.096 175 H2'' DC 22 H2'' DC 22 -1.803 6.707 1.974 176 H1' DC 22 H1' DC 22 -2.667 7.292 -0.054 177 H41 DC 22 H41 DC 22 -0.192 6.819 -5.851 178 H42 DC 22 H42 DC 22 0.459 5.272 -5.270 179 H5 DC 22 H5 DC 22 0.510 4.691 -2.966 180 H6 DC 22 H6 DC 22 -0.093 5.410 -0.763 181 H5' DG 23 H5' DG 23 -2.811 7.057 3.762 182 H5'' DG 23 H5'' DG 23 -3.297 6.907 5.420 183 H4' DG 23 H4' DG 23 -3.000 4.773 3.889 184 H3' DG 23 H3' DG 23 -2.127 4.949 6.745 185 H2' DG 23 H2' DG 23 -1.201 2.848 6.656 186 H2'' DG 23 H2'' DG 23 -2.136 2.287 5.277 187 H1' DG 23 H1' DG 23 -0.478 2.957 3.867 188 H8 DG 23 H8 DG 23 0.849 1.870 6.476 189 H1 DG 23 H1 DG 23 4.735 6.873 5.392 190 H21 DG 23 H21 DG 23 3.794 8.203 3.876 191 H22 DG 23 H22 DG 23 2.132 7.824 3.360 192 H5' DC 24 H5' DC 24 -6.583 7.390 4.993 193 H5'' DC 24 H5'' DC 24 -7.392 5.869 5.363 194 H4' DC 24 H4' DC 24 -8.041 5.876 3.231 195 H3' DC 24 H3' DC 24 -5.733 4.346 3.326 196 H2' DC 24 H2' DC 24 -4.392 6.322 2.659 197 H2'' DC 24 H2'' DC 24 -4.523 5.345 1.154 198 H1' DC 24 H1' DC 24 -6.487 6.345 0.586 199 H41 DC 24 H41 DC 24 -3.288 12.005 -0.480 200 H42 DC 24 H42 DC 24 -3.865 11.498 -2.066 201 H5 DC 24 H5 DC 24 -5.356 9.617 -2.330 202 H6 DC 24 H6 DC 24 -6.293 7.683 -1.197 203 H5' DC 25 H5' DC 25 -11.177 3.853 0.851 204 H5'' DC 25 H5'' DC 25 -9.778 3.560 -0.169 205 H4' DC 25 H4' DC 25 -11.192 5.392 -0.981 206 H3' DC 25 H3' DC 25 -8.287 5.668 -0.516 207 HO3' DC 25 HO3' DC 25 -8.795 6.768 -2.754 208 H2' DC 25 H2' DC 25 -8.518 7.821 0.312 209 H2'' DC 25 H2'' DC 25 -9.028 8.295 -1.326 210 H1' DC 25 H1' DC 25 -11.328 7.933 -0.825 211 H41 DC 25 H41 DC 25 -11.086 12.342 3.969 212 H42 DC 25 H42 DC 25 -11.045 13.317 2.515 213 H5 DC 25 H5 DC 25 -10.751 12.376 0.331 214 H6 DC 25 H6 DC 25 -10.637 10.271 -0.905 Start of MODEL 10 1 H1 LYS 1 H1 LYS 1 -6.218 -8.842 5.770 2 H2 LYS 1 H2 LYS 1 -7.508 -9.796 6.108 3 H3 LYS 1 H3 LYS 1 -7.182 -9.352 4.550 4 HA LYS 1 HA LYS 1 -5.555 -11.076 6.271 5 HB2 LYS 1 HB2 LYS 1 -6.098 -12.902 4.770 6 HB3 LYS 1 HB3 LYS 1 -7.518 -12.242 5.560 7 HG2 LYS 1 HG2 LYS 1 -8.161 -11.046 3.488 8 HG3 LYS 1 HG3 LYS 1 -6.694 -11.635 2.694 9 HD2 LYS 1 HD2 LYS 1 -7.507 -14.012 3.181 10 HD3 LYS 1 HD3 LYS 1 -9.026 -13.300 3.732 11 HE2 LYS 1 HE2 LYS 1 -9.232 -14.095 1.450 12 HE3 LYS 1 HE3 LYS 1 -9.406 -12.335 1.481 13 HZ1 LYS 1 HZ1 LYS 1 -7.251 -12.088 0.603 14 HZ2 LYS 1 HZ2 LYS 1 -7.875 -13.316 -0.291 15 HZ3 LYS 1 HZ3 LYS 1 -6.796 -13.617 0.930 16 H GLY 2 H GLY 2 -3.440 -11.216 5.866 17 HA2 GLY 2 HA2 GLY 2 -1.407 -11.032 4.736 18 HA3 GLY 2 HA3 GLY 2 -2.249 -10.840 3.223 19 H CYS 3 H CYS 3 -1.724 -8.954 2.321 20 HA CYS 3 HA CYS 3 -0.963 -6.530 3.617 21 HB2 CYS 3 HB2 CYS 3 -0.658 -7.351 1.139 22 HB3 CYS 3 HB3 CYS 3 -2.252 -6.676 0.916 23 H TRP 4 H TRP 4 -2.156 -4.606 2.954 24 HA TRP 4 HA TRP 4 -4.856 -4.445 4.184 25 HB2 TRP 4 HB2 TRP 4 -3.277 -3.006 5.213 26 HB3 TRP 4 HB3 TRP 4 -2.421 -2.760 3.746 27 HD1 TRP 4 HD1 TRP 4 -6.038 -1.749 4.808 28 HE1 TRP 4 HE1 TRP 4 -6.260 0.740 4.264 29 HE3 TRP 4 HE3 TRP 4 -1.338 -0.917 3.033 30 HZ2 TRP 4 HZ2 TRP 4 -4.625 2.777 2.978 31 HZ3 TRP 4 HZ3 TRP 4 -0.720 1.220 2.096 32 HH2 TRP 4 HH2 TRP 4 -2.341 3.133 2.030 33 H LYS 5 H LYS 5 -3.144 -2.921 1.428 34 HA LYS 5 HA LYS 5 -5.716 -2.582 -0.001 35 HB2 LYS 5 HB2 LYS 5 -4.666 -0.926 -1.278 36 HB3 LYS 5 HB3 LYS 5 -4.137 -0.688 0.378 37 HG2 LYS 5 HG2 LYS 5 -2.116 -0.446 -0.644 38 HG3 LYS 5 HG3 LYS 5 -2.086 -2.195 -0.455 39 HD2 LYS 5 HD2 LYS 5 -1.369 -1.712 -2.674 40 HD3 LYS 5 HD3 LYS 5 -2.988 -2.372 -2.865 41 HE2 LYS 5 HE2 LYS 5 -3.959 -0.186 -3.194 42 HE3 LYS 5 HE3 LYS 5 -2.505 0.612 -2.628 43 HZ1 LYS 5 HZ1 LYS 5 -2.542 0.764 -4.959 44 HZ2 LYS 5 HZ2 LYS 5 -2.816 -0.816 -5.207 45 HZ3 LYS 5 HZ3 LYS 5 -1.357 -0.364 -4.639 46 H CYS 6 H CYS 6 -2.732 -4.444 -0.356 47 HA CYS 6 HA CYS 6 -3.121 -5.042 -3.123 48 HB2 CYS 6 HB2 CYS 6 -1.399 -6.610 -1.166 49 HB3 CYS 6 HB3 CYS 6 -1.213 -6.447 -2.904 50 H GLY 7 H GLY 7 -3.478 -6.981 -0.218 51 HA2 GLY 7 HA2 GLY 7 -5.159 -8.406 0.410 52 HA3 GLY 7 HA3 GLY 7 -5.699 -8.577 -1.291 53 H LYS 8 H LYS 8 -2.473 -9.084 0.070 54 HA LYS 8 HA LYS 8 -2.494 -12.008 -0.483 55 HB2 LYS 8 HB2 LYS 8 -0.325 -10.248 -1.587 56 HB3 LYS 8 HB3 LYS 8 -0.731 -11.885 -2.067 57 HG2 LYS 8 HG2 LYS 8 -2.722 -11.083 -3.254 58 HG3 LYS 8 HG3 LYS 8 -2.416 -9.410 -2.766 59 HD2 LYS 8 HD2 LYS 8 -0.385 -10.959 -4.381 60 HD3 LYS 8 HD3 LYS 8 -1.755 -10.121 -5.110 61 HE2 LYS 8 HE2 LYS 8 0.252 -8.766 -5.221 62 HE3 LYS 8 HE3 LYS 8 -1.028 -7.969 -4.311 63 HZ1 LYS 8 HZ1 LYS 8 1.281 -7.870 -3.342 64 HZ2 LYS 8 HZ2 LYS 8 1.205 -9.470 -3.055 65 HZ3 LYS 8 HZ3 LYS 8 0.171 -8.447 -2.292 66 H GLU 9 H GLU 9 -0.619 -13.058 0.575 67 HA GLU 9 HA GLU 9 0.403 -11.622 2.897 68 HB2 GLU 9 HB2 GLU 9 0.940 -14.389 1.824 69 HB3 GLU 9 HB3 GLU 9 1.596 -13.746 3.345 70 HG2 GLU 9 HG2 GLU 9 -0.785 -13.285 4.045 71 HG3 GLU 9 HG3 GLU 9 -1.305 -14.289 2.681 72 H GLY 10 H GLY 10 1.291 -10.027 0.980 73 HA2 GLY 10 HA2 GLY 10 4.120 -10.659 0.302 74 HA3 GLY 10 HA3 GLY 10 3.185 -9.266 -0.223 75 H HIS 11 H HIS 11 2.210 -8.377 2.338 76 HA HIS 11 HA HIS 11 4.335 -7.904 4.200 77 HB2 HIS 11 HB2 HIS 11 4.599 -5.433 3.580 78 HB3 HIS 11 HB3 HIS 11 5.406 -6.571 2.542 79 HD1 HIS 11 HD1 HIS 11 5.227 -5.692 0.149 80 HD2 HIS 11 HD2 HIS 11 1.937 -4.730 2.512 81 HE1 HIS 11 HE1 HIS 11 3.515 -4.617 -1.401 82 H GLN 12 H GLN 12 3.693 -5.581 5.276 83 HA GLN 12 HA GLN 12 0.734 -5.264 5.662 84 HB2 GLN 12 HB2 GLN 12 2.497 -6.203 7.566 85 HB3 GLN 12 HB3 GLN 12 2.730 -4.467 7.733 86 HG2 GLN 12 HG2 GLN 12 0.123 -4.358 7.953 87 HG3 GLN 12 HG3 GLN 12 0.185 -6.115 8.072 88 HE21 GLN 12 HE21 GLN 12 1.809 -6.943 9.930 89 HE22 GLN 12 HE22 GLN 12 1.612 -5.999 11.404 90 H MET 13 H MET 13 0.287 -3.091 6.651 91 HA MET 13 HA MET 13 0.390 -1.271 4.569 92 HB2 MET 13 HB2 MET 13 0.172 -0.571 7.513 93 HB3 MET 13 HB3 MET 13 -0.474 0.331 6.125 94 HG2 MET 13 HG2 MET 13 -2.329 -0.911 6.026 95 HG3 MET 13 HG3 MET 13 -1.471 -2.365 6.140 96 HE1 MET 13 HE1 MET 13 -3.515 0.336 8.091 97 HE2 MET 13 HE2 MET 13 -3.060 0.022 9.779 98 HE3 MET 13 HE3 MET 13 -1.864 0.682 8.646 99 H LYS 14 H LYS 14 2.662 -1.414 7.267 100 HA LYS 14 HA LYS 14 4.031 1.053 6.716 101 HB2 LYS 14 HB2 LYS 14 4.448 -1.423 8.372 102 HB3 LYS 14 HB3 LYS 14 5.832 -0.379 8.128 103 HG2 LYS 14 HG2 LYS 14 4.871 1.444 9.247 104 HG3 LYS 14 HG3 LYS 14 3.222 0.908 8.974 105 HD2 LYS 14 HD2 LYS 14 4.732 -1.045 10.582 106 HD3 LYS 14 HD3 LYS 14 4.770 0.553 11.305 107 HE2 LYS 14 HE2 LYS 14 2.910 -0.814 12.162 108 HE3 LYS 14 HE3 LYS 14 2.352 0.682 11.406 109 HZ1 LYS 14 HZ1 LYS 14 1.601 -0.506 9.551 110 HZ2 LYS 14 HZ2 LYS 14 1.058 -1.341 10.838 111 HZ3 LYS 14 HZ3 LYS 14 2.357 -1.941 10.041 112 H ASP 15 H ASP 15 4.259 -2.048 5.226 113 HA ASP 15 HA ASP 15 6.794 -1.262 3.803 114 HB2 ASP 15 HB2 ASP 15 5.411 -3.769 4.573 115 HB3 ASP 15 HB3 ASP 15 6.193 -3.788 2.987 116 H CYS 16 H CYS 16 3.353 -1.845 3.415 117 HA CYS 16 HA CYS 16 3.298 -1.925 0.575 118 HB2 CYS 16 HB2 CYS 16 1.633 -2.861 2.217 119 HB3 CYS 16 HB3 CYS 16 1.031 -1.360 2.477 120 H THR 17 H THR 17 1.906 0.442 2.765 121 HA THR 17 HA THR 17 1.083 2.469 2.616 122 HB THR 17 HB THR 17 2.440 4.207 2.543 123 HG1 THR 17 HG1 THR 17 3.990 3.005 0.507 124 HG21 THR 17 HG21 THR 17 3.507 2.375 3.909 125 HG22 THR 17 HG22 THR 17 4.610 3.626 3.337 126 HG23 THR 17 HG23 THR 17 4.561 2.048 2.512 127 H GLU 18 H GLU 18 0.797 0.790 -0.146 128 HA GLU 18 HA GLU 18 0.893 2.925 -1.996 129 HB2 GLU 18 HB2 GLU 18 -0.180 0.130 -2.343 130 HB3 GLU 18 HB3 GLU 18 0.131 1.217 -3.684 131 HG2 GLU 18 HG2 GLU 18 2.192 0.104 -1.803 132 HG3 GLU 18 HG3 GLU 18 1.807 -0.496 -3.399 133 H ARG 19 H ARG 19 -1.526 2.902 -0.007 134 HA ARG 19 HA ARG 19 -3.636 3.673 0.170 135 HB2 ARG 19 HB2 ARG 19 -2.821 5.335 -1.479 136 HB3 ARG 19 HB3 ARG 19 -3.547 4.419 -2.780 137 HG2 ARG 19 HG2 ARG 19 -5.772 4.768 -1.770 138 HG3 ARG 19 HG3 ARG 19 -4.994 5.656 -0.429 139 HD2 ARG 19 HD2 ARG 19 -4.641 7.526 -1.633 140 HD3 ARG 19 HD3 ARG 19 -4.245 6.637 -3.113 141 HE ARG 19 HE ARG 19 -7.046 6.420 -2.705 142 HH11 ARG 19 HH11 ARG 19 -4.699 8.947 -3.498 143 HH12 ARG 19 HH12 ARG 19 -5.847 9.680 -4.628 144 HH21 ARG 19 HH21 ARG 19 -8.395 7.534 -4.119 145 HH22 ARG 19 HH22 ARG 19 -7.736 8.942 -4.944 146 H5' DT 20 H5' DT 20 8.430 5.369 4.818 147 H5'' DT 20 H5'' DT 20 6.702 5.384 4.495 148 H4' DT 20 H4' DT 20 8.074 6.697 2.865 149 H3' DT 20 H3' DT 20 6.024 4.779 2.213 150 H2' DT 20 H2' DT 20 7.161 3.565 0.732 151 H2'' DT 20 H2'' DT 20 7.059 4.963 -0.371 152 H1' DT 20 H1' DT 20 9.173 5.775 0.266 153 H3 DT 20 H3 DT 20 12.160 3.201 -1.884 154 H71 DT 20 H71 DT 20 11.506 -0.005 1.674 155 H72 DT 20 H72 DT 20 10.339 -0.601 0.486 156 H73 DT 20 H73 DT 20 9.763 0.173 1.981 157 H6 DT 20 H6 DT 20 9.045 2.357 1.712 158 HO5' DT 20 HO5' DT 20 7.413 3.282 5.032 159 H5' DA 21 H5' DA 21 6.820 8.592 -2.476 160 H5'' DA 21 H5'' DA 21 5.408 9.181 -1.591 161 H4' DA 21 H4' DA 21 4.696 8.513 -3.769 162 H3' DA 21 H3' DA 21 3.790 6.748 -1.486 163 H2' DA 21 H2' DA 21 2.684 5.308 -3.061 164 H2'' DA 21 H2'' DA 21 2.821 6.474 -4.336 165 H1' DA 21 H1' DA 21 4.681 5.159 -4.886 166 H8 DA 21 H8 DA 21 3.588 4.386 -1.504 167 H61 DA 21 H61 DA 21 8.254 0.218 -1.364 168 H62 DA 21 H62 DA 21 6.737 0.652 -0.564 169 H2 DA 21 H2 DA 21 9.006 2.828 -4.660 170 H5' DC 22 H5' DC 22 -0.174 10.672 -0.529 171 H5'' DC 22 H5'' DC 22 0.968 10.353 0.776 172 H4' DC 22 H4' DC 22 -1.186 10.076 1.689 173 H3' DC 22 H3' DC 22 0.530 7.769 1.428 174 H2' DC 22 H2' DC 22 -0.890 5.995 1.126 175 H2'' DC 22 H2'' DC 22 -2.247 6.761 1.918 176 H1' DC 22 H1' DC 22 -3.028 7.221 -0.151 177 H41 DC 22 H41 DC 22 -0.185 6.927 -5.817 178 H42 DC 22 H42 DC 22 0.502 5.431 -5.180 179 H5 DC 22 H5 DC 22 0.601 4.972 -2.863 180 H6 DC 22 H6 DC 22 -0.128 5.664 -0.683 181 H5' DG 23 H5' DG 23 -3.342 6.447 3.777 182 H5'' DG 23 H5'' DG 23 -3.650 6.401 5.504 183 H4' DG 23 H4' DG 23 -3.209 4.243 4.025 184 H3' DG 23 H3' DG 23 -2.335 4.561 6.876 185 H2' DG 23 H2' DG 23 -1.132 2.566 6.756 186 H2'' DG 23 H2'' DG 23 -2.073 1.891 5.439 187 H1' DG 23 H1' DG 23 -0.556 2.698 3.952 188 H8 DG 23 H8 DG 23 1.059 1.761 6.407 189 H1 DG 23 H1 DG 23 4.247 7.244 5.306 190 H21 DG 23 H21 DG 23 2.868 8.639 4.303 191 H22 DG 23 H22 DG 23 1.385 8.010 3.582 192 H5' DC 24 H5' DC 24 -5.724 6.608 5.012 193 H5'' DC 24 H5'' DC 24 -7.268 5.777 5.044 194 H4' DC 24 H4' DC 24 -5.812 6.760 2.792 195 H3' DC 24 H3' DC 24 -8.362 5.153 3.004 196 H2' DC 24 H2' DC 24 -8.297 5.031 0.578 197 H2'' DC 24 H2'' DC 24 -6.951 6.178 0.615 198 H1' DC 24 H1' DC 24 -5.884 3.977 0.531 199 H41 DC 24 H41 DC 24 -9.894 -0.677 1.427 200 H42 DC 24 H42 DC 24 -9.632 -0.703 3.180 201 H5 DC 24 H5 DC 24 -8.362 1.066 4.260 202 H6 DC 24 H6 DC 24 -6.962 3.045 3.852 203 H5' DC 25 H5' DC 25 -11.055 7.568 4.938 204 H5'' DC 25 H5'' DC 25 -9.354 7.116 4.875 205 H4' DC 25 H4' DC 25 -10.534 6.010 6.681 206 H3' DC 25 H3' DC 25 -9.085 4.459 4.592 207 HO3' DC 25 HO3' DC 25 -7.953 3.884 6.540 208 H2' DC 25 H2' DC 25 -10.697 2.713 4.727 209 H2'' DC 25 H2'' DC 25 -10.120 2.473 6.387 210 H1' DC 25 H1' DC 25 -11.717 3.991 7.246 211 H41 DC 25 H41 DC 25 -17.211 1.449 5.280 212 H42 DC 25 H42 DC 25 -16.917 0.662 6.825 213 H5 DC 25 H5 DC 25 -14.672 0.654 7.826 214 H6 DC 25 H6 DC 25 -12.481 1.814 7.725 Start of MODEL 11 1 H1 LYS 1 H1 LYS 1 -5.064 -13.601 6.149 2 H2 LYS 1 H2 LYS 1 -6.596 -13.224 6.573 3 H3 LYS 1 H3 LYS 1 -5.361 -12.966 7.633 4 HA LYS 1 HA LYS 1 -6.114 -11.425 5.262 5 HB2 LYS 1 HB2 LYS 1 -5.402 -10.815 8.135 6 HB3 LYS 1 HB3 LYS 1 -4.987 -9.621 6.935 7 HG2 LYS 1 HG2 LYS 1 -7.090 -9.133 8.017 8 HG3 LYS 1 HG3 LYS 1 -7.247 -9.263 6.272 9 HD2 LYS 1 HD2 LYS 1 -7.891 -11.702 7.945 10 HD3 LYS 1 HD3 LYS 1 -8.992 -10.329 7.996 11 HE2 LYS 1 HE2 LYS 1 -9.296 -10.335 5.587 12 HE3 LYS 1 HE3 LYS 1 -8.120 -11.636 5.392 13 HZ1 LYS 1 HZ1 LYS 1 -10.379 -12.467 5.384 14 HZ2 LYS 1 HZ2 LYS 1 -10.664 -11.863 6.889 15 HZ3 LYS 1 HZ3 LYS 1 -9.556 -13.083 6.661 16 H GLY 2 H GLY 2 -4.681 -10.133 4.111 17 HA2 GLY 2 HA2 GLY 2 -1.765 -10.785 4.441 18 HA3 GLY 2 HA3 GLY 2 -2.557 -10.677 2.878 19 H CYS 3 H CYS 3 -2.014 -8.820 1.840 20 HA CYS 3 HA CYS 3 -0.973 -6.476 3.152 21 HB2 CYS 3 HB2 CYS 3 -1.235 -7.363 0.497 22 HB3 CYS 3 HB3 CYS 3 -2.290 -5.969 0.599 23 H TRP 4 H TRP 4 -1.943 -4.513 3.419 24 HA TRP 4 HA TRP 4 -4.603 -4.329 4.446 25 HB2 TRP 4 HB2 TRP 4 -3.119 -2.835 5.371 26 HB3 TRP 4 HB3 TRP 4 -2.241 -2.620 3.909 27 HD1 TRP 4 HD1 TRP 4 -5.761 -1.540 5.189 28 HE1 TRP 4 HE1 TRP 4 -6.066 0.913 4.460 29 HE3 TRP 4 HE3 TRP 4 -1.318 -0.895 2.810 30 HZ2 TRP 4 HZ2 TRP 4 -4.589 2.815 2.853 31 HZ3 TRP 4 HZ3 TRP 4 -0.770 1.190 1.758 32 HH2 TRP 4 HH2 TRP 4 -2.399 3.114 1.707 33 H LYS 5 H LYS 5 -3.284 -3.058 1.365 34 HA LYS 5 HA LYS 5 -6.084 -2.670 0.369 35 HB2 LYS 5 HB2 LYS 5 -5.325 -0.871 -0.954 36 HB3 LYS 5 HB3 LYS 5 -4.755 -0.643 0.681 37 HG2 LYS 5 HG2 LYS 5 -2.814 -0.097 -0.369 38 HG3 LYS 5 HG3 LYS 5 -2.546 -1.824 -0.248 39 HD2 LYS 5 HD2 LYS 5 -1.952 -1.199 -2.470 40 HD3 LYS 5 HD3 LYS 5 -3.507 -2.029 -2.620 41 HE2 LYS 5 HE2 LYS 5 -4.677 0.173 -2.654 42 HE3 LYS 5 HE3 LYS 5 -3.165 1.013 -2.432 43 HZ1 LYS 5 HZ1 LYS 5 -3.869 0.964 -4.745 44 HZ2 LYS 5 HZ2 LYS 5 -3.773 -0.676 -4.817 45 HZ3 LYS 5 HZ3 LYS 5 -2.428 0.264 -4.576 46 H CYS 6 H CYS 6 -3.039 -4.204 -0.480 47 HA CYS 6 HA CYS 6 -3.765 -4.871 -3.117 48 HB2 CYS 6 HB2 CYS 6 -1.608 -6.327 -1.611 49 HB3 CYS 6 HB3 CYS 6 -1.666 -5.750 -3.276 50 H GLY 7 H GLY 7 -3.339 -7.031 -0.300 51 HA2 GLY 7 HA2 GLY 7 -4.806 -8.774 0.369 52 HA3 GLY 7 HA3 GLY 7 -5.517 -8.776 -1.252 53 H LYS 8 H LYS 8 -2.059 -9.066 -0.471 54 HA LYS 8 HA LYS 8 -2.073 -11.794 -1.697 55 HB2 LYS 8 HB2 LYS 8 0.009 -9.680 -2.207 56 HB3 LYS 8 HB3 LYS 8 -0.222 -11.191 -3.069 57 HG2 LYS 8 HG2 LYS 8 -2.374 -10.364 -3.984 58 HG3 LYS 8 HG3 LYS 8 -2.137 -8.799 -3.198 59 HD2 LYS 8 HD2 LYS 8 -0.069 -9.896 -5.121 60 HD3 LYS 8 HD3 LYS 8 -1.531 -9.090 -5.692 61 HE2 LYS 8 HE2 LYS 8 0.423 -7.597 -5.629 62 HE3 LYS 8 HE3 LYS 8 -0.952 -7.008 -4.714 63 HZ1 LYS 8 HZ1 LYS 8 0.168 -7.681 -2.670 64 HZ2 LYS 8 HZ2 LYS 8 1.252 -6.802 -3.563 65 HZ3 LYS 8 HZ3 LYS 8 1.353 -8.425 -3.488 66 H GLU 9 H GLU 9 -1.663 -10.872 1.145 67 HA GLU 9 HA GLU 9 -0.223 -11.120 2.976 68 HB2 GLU 9 HB2 GLU 9 0.216 -13.704 1.483 69 HB3 GLU 9 HB3 GLU 9 0.543 -13.460 3.200 70 HG2 GLU 9 HG2 GLU 9 -1.751 -13.115 3.733 71 HG3 GLU 9 HG3 GLU 9 -2.230 -12.980 2.048 72 H GLY 10 H GLY 10 1.224 -9.717 0.718 73 HA2 GLY 10 HA2 GLY 10 3.904 -10.801 0.636 74 HA3 GLY 10 HA3 GLY 10 3.329 -9.275 -0.049 75 H HIS 11 H HIS 11 2.310 -8.051 2.317 76 HA HIS 11 HA HIS 11 4.195 -8.138 4.482 77 HB2 HIS 11 HB2 HIS 11 5.010 -5.752 4.105 78 HB3 HIS 11 HB3 HIS 11 5.712 -6.964 3.057 79 HD1 HIS 11 HD1 HIS 11 5.873 -6.057 0.635 80 HD2 HIS 11 HD2 HIS 11 2.515 -4.714 2.796 81 HE1 HIS 11 HE1 HIS 11 4.495 -4.557 -0.934 82 H GLN 12 H GLN 12 3.943 -5.805 5.689 83 HA GLN 12 HA GLN 12 1.017 -5.341 6.145 84 HB2 GLN 12 HB2 GLN 12 2.824 -6.262 7.908 85 HB3 GLN 12 HB3 GLN 12 3.200 -4.559 8.075 86 HG2 GLN 12 HG2 GLN 12 0.842 -4.131 8.771 87 HG3 GLN 12 HG3 GLN 12 0.448 -5.825 8.493 88 HE21 GLN 12 HE21 GLN 12 2.320 -7.360 9.725 89 HE22 GLN 12 HE22 GLN 12 2.629 -6.821 11.355 90 H MET 13 H MET 13 0.432 -3.189 6.928 91 HA MET 13 HA MET 13 0.401 -1.589 4.719 92 HB2 MET 13 HB2 MET 13 0.222 -0.361 7.468 93 HB3 MET 13 HB3 MET 13 -0.662 0.002 5.967 94 HG2 MET 13 HG2 MET 13 -2.321 -1.192 6.792 95 HG3 MET 13 HG3 MET 13 -1.388 -2.573 6.430 96 HE1 MET 13 HE1 MET 13 -3.653 -1.286 8.761 97 HE2 MET 13 HE2 MET 13 -3.581 -3.028 8.416 98 HE3 MET 13 HE3 MET 13 -3.394 -2.436 10.077 99 H LYS 14 H LYS 14 2.541 -1.182 7.413 100 HA LYS 14 HA LYS 14 3.978 1.154 6.829 101 HB2 LYS 14 HB2 LYS 14 5.667 0.071 8.353 102 HB3 LYS 14 HB3 LYS 14 4.013 0.128 8.884 103 HG2 LYS 14 HG2 LYS 14 3.996 -2.396 7.865 104 HG3 LYS 14 HG3 LYS 14 5.658 -2.214 8.392 105 HD2 LYS 14 HD2 LYS 14 4.531 -3.138 10.215 106 HD3 LYS 14 HD3 LYS 14 4.738 -1.459 10.673 107 HE2 LYS 14 HE2 LYS 14 2.152 -2.547 9.426 108 HE3 LYS 14 HE3 LYS 14 2.512 -2.675 11.137 109 HZ1 LYS 14 HZ1 LYS 14 2.020 -0.131 9.699 110 HZ2 LYS 14 HZ2 LYS 14 2.727 -0.201 11.163 111 HZ3 LYS 14 HZ3 LYS 14 1.208 -0.794 10.947 112 H ASP 15 H ASP 15 4.119 -1.852 5.275 113 HA ASP 15 HA ASP 15 6.676 -1.271 3.863 114 HB2 ASP 15 HB2 ASP 15 5.557 -3.453 5.320 115 HB3 ASP 15 HB3 ASP 15 5.671 -3.882 3.594 116 H CYS 16 H CYS 16 3.239 -1.745 3.528 117 HA CYS 16 HA CYS 16 3.229 -2.056 0.662 118 HB2 CYS 16 HB2 CYS 16 1.524 -3.139 2.068 119 HB3 CYS 16 HB3 CYS 16 1.101 -1.686 2.750 120 H THR 17 H THR 17 1.704 0.369 2.703 121 HA THR 17 HA THR 17 0.925 2.450 2.247 122 HB THR 17 HB THR 17 3.071 2.844 3.234 123 HG1 THR 17 HG1 THR 17 2.062 4.691 2.861 124 HG21 THR 17 HG21 THR 17 5.013 3.581 1.860 125 HG22 THR 17 HG22 THR 17 4.193 2.975 0.417 126 HG23 THR 17 HG23 THR 17 4.658 1.866 1.731 127 H GLU 18 H GLU 18 0.512 0.665 -0.064 128 HA GLU 18 HA GLU 18 0.923 2.500 -2.351 129 HB2 GLU 18 HB2 GLU 18 -0.015 -0.357 -2.285 130 HB3 GLU 18 HB3 GLU 18 0.289 0.633 -3.715 131 HG2 GLU 18 HG2 GLU 18 2.660 0.869 -2.269 132 HG3 GLU 18 HG3 GLU 18 2.122 -0.797 -1.976 133 H ARG 19 H ARG 19 -1.252 3.052 -0.363 134 HA ARG 19 HA ARG 19 -3.320 3.910 -0.182 135 HB2 ARG 19 HB2 ARG 19 -3.847 5.481 -1.885 136 HB3 ARG 19 HB3 ARG 19 -2.151 5.390 -1.431 137 HG2 ARG 19 HG2 ARG 19 -1.377 4.603 -3.378 138 HG3 ARG 19 HG3 ARG 19 -2.973 4.178 -4.016 139 HD2 ARG 19 HD2 ARG 19 -3.274 6.208 -4.922 140 HD3 ARG 19 HD3 ARG 19 -2.680 7.046 -3.499 141 HE ARG 19 HE ARG 19 -0.805 7.466 -4.733 142 HH11 ARG 19 HH11 ARG 19 -1.615 4.153 -5.537 143 HH12 ARG 19 HH12 ARG 19 -0.155 3.937 -6.444 144 HH21 ARG 19 HH21 ARG 19 0.945 7.155 -5.958 145 HH22 ARG 19 HH22 ARG 19 1.238 5.625 -6.754 146 H5' DT 20 H5' DT 20 5.935 8.271 9.842 147 H5'' DT 20 H5'' DT 20 4.742 8.097 8.545 148 H4' DT 20 H4' DT 20 6.714 9.471 7.899 149 H3' DT 20 H3' DT 20 5.554 7.335 6.363 150 H2' DT 20 H2' DT 20 7.468 6.048 6.346 151 H2'' DT 20 H2'' DT 20 7.920 7.159 5.008 152 H1' DT 20 H1' DT 20 9.068 8.635 6.495 153 H3 DT 20 H3 DT 20 12.841 6.243 5.712 154 H71 DT 20 H71 DT 20 11.702 3.764 9.723 155 H72 DT 20 H72 DT 20 10.961 2.734 8.485 156 H73 DT 20 H73 DT 20 9.934 3.693 9.576 157 H6 DT 20 H6 DT 20 8.989 5.521 8.537 158 HO5' DT 20 HO5' DT 20 5.019 6.020 9.346 159 H5' DA 21 H5' DA 21 6.267 10.788 2.623 160 H5'' DA 21 H5'' DA 21 4.547 11.164 2.627 161 H4' DA 21 H4' DA 21 5.035 10.592 0.404 162 H3' DA 21 H3' DA 21 3.573 8.469 1.929 163 H2' DA 21 H2' DA 21 3.836 6.828 0.291 164 H2'' DA 21 H2'' DA 21 4.168 8.002 -0.946 165 H1' DA 21 H1' DA 21 6.389 7.359 -0.526 166 H8 DA 21 H8 DA 21 4.222 6.478 2.336 167 H61 DA 21 H61 DA 21 9.147 3.524 4.735 168 H62 DA 21 H62 DA 21 7.410 3.813 4.905 169 H2 DA 21 H2 DA 21 10.540 5.840 1.314 170 H5' DC 22 H5' DC 22 -1.259 10.530 0.539 171 H5'' DC 22 H5'' DC 22 -0.789 10.863 2.203 172 H4' DC 22 H4' DC 22 -2.720 9.741 2.499 173 H3' DC 22 H3' DC 22 -0.388 8.221 3.181 174 H2' DC 22 H2' DC 22 -0.942 6.020 2.428 175 H2'' DC 22 H2'' DC 22 -2.663 6.301 2.691 176 H1' DC 22 H1' DC 22 -2.758 6.425 0.427 177 H41 DC 22 H41 DC 22 1.910 8.182 -3.646 178 H42 DC 22 H42 DC 22 2.914 7.031 -2.761 179 H5 DC 22 H5 DC 22 2.133 5.895 -0.810 180 H6 DC 22 H6 DC 22 0.331 5.685 0.784 181 H5' DG 23 H5' DG 23 -3.547 6.437 4.854 182 H5'' DG 23 H5'' DG 23 -3.657 5.837 6.499 183 H4' DG 23 H4' DG 23 -3.549 4.252 4.319 184 H3' DG 23 H3' DG 23 -2.673 3.861 7.124 185 H2' DG 23 H2' DG 23 -1.206 2.233 6.740 186 H2'' DG 23 H2'' DG 23 -2.056 1.516 5.375 187 H1' DG 23 H1' DG 23 -0.799 2.608 3.883 188 H8 DG 23 H8 DG 23 0.817 1.558 6.375 189 H1 DG 23 H1 DG 23 4.062 6.961 5.249 190 H21 DG 23 H21 DG 23 2.945 8.228 3.899 191 H22 DG 23 H22 DG 23 1.420 7.693 3.191 192 H5' DC 24 H5' DC 24 -5.848 5.845 5.403 193 H5'' DC 24 H5'' DC 24 -7.447 5.192 5.087 194 H4' DC 24 H4' DC 24 -5.807 6.669 3.353 195 H3' DC 24 H3' DC 24 -8.270 5.056 2.809 196 H2' DC 24 H2' DC 24 -7.933 5.536 0.429 197 H2'' DC 24 H2'' DC 24 -6.679 6.687 0.871 198 H1' DC 24 H1' DC 24 -5.431 4.732 0.382 199 H41 DC 24 H41 DC 24 -9.022 -0.189 -0.807 200 H42 DC 24 H42 DC 24 -9.248 -0.648 0.873 201 H5 DC 24 H5 DC 24 -8.177 0.721 2.657 202 H6 DC 24 H6 DC 24 -6.902 2.772 3.072 203 H5' DC 25 H5' DC 25 -11.455 6.649 4.594 204 H5'' DC 25 H5'' DC 25 -9.768 6.149 4.741 205 H4' DC 25 H4' DC 25 -11.226 4.494 5.709 206 H3' DC 25 H3' DC 25 -9.534 3.754 3.354 207 HO3' DC 25 HO3' DC 25 -8.967 2.124 5.064 208 H2' DC 25 H2' DC 25 -11.055 2.211 2.636 209 H2'' DC 25 H2'' DC 25 -10.874 1.337 4.176 210 H1' DC 25 H1' DC 25 -12.622 2.517 5.233 211 H41 DC 25 H41 DC 25 -17.235 -0.221 2.072 212 H42 DC 25 H42 DC 25 -16.438 0.055 0.540 213 H5 DC 25 H5 DC 25 -14.649 1.639 0.260 214 H6 DC 25 H6 DC 25 -12.872 2.783 1.487 Start of MODEL 12 1 H1 LYS 1 H1 LYS 1 -5.486 -9.303 6.865 2 H2 LYS 1 H2 LYS 1 -6.789 -10.251 7.112 3 H3 LYS 1 H3 LYS 1 -6.195 -10.068 5.598 4 HA LYS 1 HA LYS 1 -4.820 -11.371 7.847 5 HB2 LYS 1 HB2 LYS 1 -5.781 -12.762 5.314 6 HB3 LYS 1 HB3 LYS 1 -4.990 -13.464 6.708 7 HG2 LYS 1 HG2 LYS 1 -7.071 -14.042 7.336 8 HG3 LYS 1 HG3 LYS 1 -7.111 -12.422 7.996 9 HD2 LYS 1 HD2 LYS 1 -9.168 -12.736 6.839 10 HD3 LYS 1 HD3 LYS 1 -8.211 -11.676 5.796 11 HE2 LYS 1 HE2 LYS 1 -7.497 -13.778 4.530 12 HE3 LYS 1 HE3 LYS 1 -8.688 -14.668 5.481 13 HZ1 LYS 1 HZ1 LYS 1 -10.434 -13.341 4.510 14 HZ2 LYS 1 HZ2 LYS 1 -9.510 -13.884 3.294 15 HZ3 LYS 1 HZ3 LYS 1 -9.388 -12.316 3.779 16 H GLY 2 H GLY 2 -4.535 -10.685 4.291 17 HA2 GLY 2 HA2 GLY 2 -1.585 -11.024 4.473 18 HA3 GLY 2 HA3 GLY 2 -2.521 -10.745 3.020 19 H CYS 3 H CYS 3 -2.027 -8.828 2.193 20 HA CYS 3 HA CYS 3 -1.072 -6.478 3.514 21 HB2 CYS 3 HB2 CYS 3 -0.951 -7.207 1.009 22 HB3 CYS 3 HB3 CYS 3 -2.587 -6.585 0.910 23 H TRP 4 H TRP 4 -2.277 -4.483 3.174 24 HA TRP 4 HA TRP 4 -5.048 -4.419 4.276 25 HB2 TRP 4 HB2 TRP 4 -3.644 -2.867 5.359 26 HB3 TRP 4 HB3 TRP 4 -2.680 -2.633 3.960 27 HD1 TRP 4 HD1 TRP 4 -6.335 -1.620 4.904 28 HE1 TRP 4 HE1 TRP 4 -6.573 0.865 4.204 29 HE3 TRP 4 HE3 TRP 4 -1.654 -0.896 3.036 30 HZ2 TRP 4 HZ2 TRP 4 -4.872 2.854 3.027 31 HZ3 TRP 4 HZ3 TRP 4 -0.982 1.227 2.132 32 HH2 TRP 4 HH2 TRP 4 -2.592 3.172 2.049 33 H LYS 5 H LYS 5 -3.213 -3.197 1.431 34 HA LYS 5 HA LYS 5 -5.820 -2.828 0.011 35 HB2 LYS 5 HB2 LYS 5 -5.191 -0.849 -0.804 36 HB3 LYS 5 HB3 LYS 5 -4.356 -0.811 0.711 37 HG2 LYS 5 HG2 LYS 5 -2.663 -0.040 -0.608 38 HG3 LYS 5 HG3 LYS 5 -2.304 -1.757 -0.693 39 HD2 LYS 5 HD2 LYS 5 -2.125 -0.729 -2.925 40 HD3 LYS 5 HD3 LYS 5 -3.436 -1.883 -2.903 41 HE2 LYS 5 HE2 LYS 5 -4.675 0.488 -2.103 42 HE3 LYS 5 HE3 LYS 5 -3.513 1.124 -3.203 43 HZ1 LYS 5 HZ1 LYS 5 -5.842 0.224 -4.017 44 HZ2 LYS 5 HZ2 LYS 5 -5.121 -1.272 -4.023 45 HZ3 LYS 5 HZ3 LYS 5 -4.546 -0.080 -4.954 46 H CYS 6 H CYS 6 -2.653 -4.322 -0.405 47 HA CYS 6 HA CYS 6 -2.857 -4.602 -3.256 48 HB2 CYS 6 HB2 CYS 6 -1.152 -6.222 -1.321 49 HB3 CYS 6 HB3 CYS 6 -0.873 -5.952 -3.043 50 H GLY 7 H GLY 7 -3.537 -6.721 -0.554 51 HA2 GLY 7 HA2 GLY 7 -5.306 -8.131 -0.336 52 HA3 GLY 7 HA3 GLY 7 -5.453 -8.363 -2.087 53 H LYS 8 H LYS 8 -2.435 -8.805 -0.279 54 HA LYS 8 HA LYS 8 -2.435 -11.746 -0.817 55 HB2 LYS 8 HB2 LYS 8 -0.189 -9.953 -1.689 56 HB3 LYS 8 HB3 LYS 8 -0.539 -11.587 -2.232 57 HG2 LYS 8 HG2 LYS 8 -2.466 -10.768 -3.535 58 HG3 LYS 8 HG3 LYS 8 -2.179 -9.107 -3.011 59 HD2 LYS 8 HD2 LYS 8 -0.069 -10.653 -4.504 60 HD3 LYS 8 HD3 LYS 8 -1.382 -9.798 -5.312 61 HE2 LYS 8 HE2 LYS 8 0.623 -8.451 -5.308 62 HE3 LYS 8 HE3 LYS 8 -0.688 -7.655 -4.444 63 HZ1 LYS 8 HZ1 LYS 8 1.576 -7.596 -3.329 64 HZ2 LYS 8 HZ2 LYS 8 1.452 -9.200 -3.079 65 HZ3 LYS 8 HZ3 LYS 8 0.399 -8.178 -2.364 66 H GLU 9 H GLU 9 -0.544 -12.840 0.276 67 HA GLU 9 HA GLU 9 0.244 -11.449 2.766 68 HB2 GLU 9 HB2 GLU 9 0.782 -14.251 1.778 69 HB3 GLU 9 HB3 GLU 9 1.391 -13.580 3.307 70 HG2 GLU 9 HG2 GLU 9 -1.089 -13.035 3.807 71 HG3 GLU 9 HG3 GLU 9 -1.460 -14.188 2.527 72 H GLY 10 H GLY 10 1.223 -9.972 0.717 73 HA2 GLY 10 HA2 GLY 10 4.054 -10.662 0.221 74 HA3 GLY 10 HA3 GLY 10 3.169 -9.258 -0.382 75 H HIS 11 H HIS 11 2.112 -8.352 2.188 76 HA HIS 11 HA HIS 11 4.202 -7.891 4.073 77 HB2 HIS 11 HB2 HIS 11 4.455 -5.426 3.532 78 HB3 HIS 11 HB3 HIS 11 5.247 -6.499 2.393 79 HD1 HIS 11 HD1 HIS 11 4.729 -5.808 -0.116 80 HD2 HIS 11 HD2 HIS 11 1.861 -4.617 2.699 81 HE1 HIS 11 HE1 HIS 11 3.026 -4.391 -1.375 82 H GLN 12 H GLN 12 3.582 -5.710 5.279 83 HA GLN 12 HA GLN 12 0.628 -5.362 5.774 84 HB2 GLN 12 HB2 GLN 12 2.831 -6.021 7.496 85 HB3 GLN 12 HB3 GLN 12 2.584 -4.319 7.716 86 HG2 GLN 12 HG2 GLN 12 0.226 -4.766 8.377 87 HG3 GLN 12 HG3 GLN 12 0.420 -6.478 7.955 88 HE21 GLN 12 HE21 GLN 12 0.795 -4.174 10.509 89 HE22 GLN 12 HE22 GLN 12 1.751 -5.172 11.575 90 H MET 13 H MET 13 0.067 -3.259 6.611 91 HA MET 13 HA MET 13 0.133 -1.327 4.691 92 HB2 MET 13 HB2 MET 13 0.018 -0.934 7.721 93 HB3 MET 13 HB3 MET 13 -0.519 0.255 6.523 94 HG2 MET 13 HG2 MET 13 -2.384 -0.893 5.964 95 HG3 MET 13 HG3 MET 13 -1.663 -2.394 6.135 96 HE1 MET 13 HE1 MET 13 -3.698 0.384 7.864 97 HE2 MET 13 HE2 MET 13 -3.676 -0.079 9.582 98 HE3 MET 13 HE3 MET 13 -2.196 0.536 8.814 99 H LYS 14 H LYS 14 2.438 -1.526 7.365 100 HA LYS 14 HA LYS 14 3.863 0.872 6.895 101 HB2 LYS 14 HB2 LYS 14 4.366 -1.723 8.361 102 HB3 LYS 14 HB3 LYS 14 5.642 -0.531 8.262 103 HG2 LYS 14 HG2 LYS 14 4.577 1.002 9.597 104 HG3 LYS 14 HG3 LYS 14 2.959 0.548 9.087 105 HD2 LYS 14 HD2 LYS 14 4.652 -1.306 10.769 106 HD3 LYS 14 HD3 LYS 14 3.711 -0.010 11.523 107 HE2 LYS 14 HE2 LYS 14 2.528 -2.183 9.728 108 HE3 LYS 14 HE3 LYS 14 2.609 -2.295 11.491 109 HZ1 LYS 14 HZ1 LYS 14 1.175 -0.398 11.696 110 HZ2 LYS 14 HZ2 LYS 14 0.445 -1.470 10.715 111 HZ3 LYS 14 HZ3 LYS 14 1.133 -0.098 10.085 112 H ASP 15 H ASP 15 4.154 -2.207 5.339 113 HA ASP 15 HA ASP 15 6.568 -1.296 3.799 114 HB2 ASP 15 HB2 ASP 15 5.467 -3.909 4.749 115 HB3 ASP 15 HB3 ASP 15 6.179 -3.904 3.135 116 H CYS 16 H CYS 16 3.215 -1.761 3.551 117 HA CYS 16 HA CYS 16 3.003 -1.953 0.678 118 HB2 CYS 16 HB2 CYS 16 1.333 -2.807 2.442 119 HB3 CYS 16 HB3 CYS 16 0.965 -1.259 2.812 120 H THR 17 H THR 17 1.641 0.469 2.822 121 HA THR 17 HA THR 17 0.816 2.541 2.279 122 HB THR 17 HB THR 17 2.557 3.171 3.540 123 HG1 THR 17 HG1 THR 17 3.464 5.006 2.663 124 HG21 THR 17 HG21 THR 17 4.936 3.432 2.836 125 HG22 THR 17 HG22 THR 17 4.541 2.514 1.378 126 HG23 THR 17 HG23 THR 17 4.362 1.778 2.980 127 H GLU 18 H GLU 18 0.387 0.788 0.133 128 HA GLU 18 HA GLU 18 0.956 2.368 -2.313 129 HB2 GLU 18 HB2 GLU 18 -0.134 -0.436 -1.938 130 HB3 GLU 18 HB3 GLU 18 0.102 0.345 -3.489 131 HG2 GLU 18 HG2 GLU 18 2.202 -0.500 -1.540 132 HG3 GLU 18 HG3 GLU 18 1.895 -1.171 -3.137 133 H ARG 19 H ARG 19 -1.187 3.036 -0.290 134 HA ARG 19 HA ARG 19 -3.128 4.126 -0.182 135 HB2 ARG 19 HB2 ARG 19 -3.474 5.671 -1.821 136 HB3 ARG 19 HB3 ARG 19 -1.769 5.238 -1.791 137 HG2 ARG 19 HG2 ARG 19 -1.554 4.571 -3.863 138 HG3 ARG 19 HG3 ARG 19 -3.182 3.973 -3.981 139 HD2 ARG 19 HD2 ARG 19 -3.524 6.759 -3.743 140 HD3 ARG 19 HD3 ARG 19 -2.056 6.571 -4.718 141 HE ARG 19 HE ARG 19 -4.211 4.852 -5.628 142 HH11 ARG 19 HH11 ARG 19 -3.076 8.187 -5.822 143 HH12 ARG 19 HH12 ARG 19 -4.029 8.496 -7.251 144 HH21 ARG 19 HH21 ARG 19 -5.252 5.312 -7.565 145 HH22 ARG 19 HH22 ARG 19 -4.959 6.852 -8.331 146 H5' DT 20 H5' DT 20 8.546 2.974 5.005 147 H5'' DT 20 H5'' DT 20 6.899 3.431 4.545 148 H4' DT 20 H4' DT 20 8.470 5.326 4.589 149 H3' DT 20 H3' DT 20 6.728 4.730 2.327 150 H2' DT 20 H2' DT 20 8.525 4.713 0.856 151 H2'' DT 20 H2'' DT 20 8.324 6.489 0.989 152 H1' DT 20 H1' DT 20 10.009 6.565 2.762 153 H3 DT 20 H3 DT 20 14.144 4.393 1.050 154 H71 DT 20 H71 DT 20 12.017 6.048 -2.987 155 H72 DT 20 H72 DT 20 12.677 7.511 -2.247 156 H73 DT 20 H73 DT 20 10.924 7.257 -2.266 157 H6 DT 20 H6 DT 20 10.131 6.709 -0.205 158 HO5' DT 20 HO5' DT 20 8.002 1.453 3.597 159 H5' DA 21 H5' DA 21 6.475 9.178 1.968 160 H5'' DA 21 H5'' DA 21 4.798 9.646 2.288 161 H4' DA 21 H4' DA 21 5.499 10.357 0.106 162 H3' DA 21 H3' DA 21 3.259 8.584 0.465 163 H2' DA 21 H2' DA 21 3.467 7.182 -1.310 164 H2'' DA 21 H2'' DA 21 3.812 8.435 -2.395 165 H1' DA 21 H1' DA 21 6.013 7.853 -2.460 166 H8 DA 21 H8 DA 21 4.097 5.876 0.112 167 H61 DA 21 H61 DA 21 8.116 1.287 -1.114 168 H62 DA 21 H62 DA 21 6.646 1.694 -0.265 169 H2 DA 21 H2 DA 21 9.737 4.938 -2.873 170 H5' DC 22 H5' DC 22 -0.379 11.062 0.473 171 H5'' DC 22 H5'' DC 22 0.852 10.604 1.651 172 H4' DC 22 H4' DC 22 -1.445 9.990 2.275 173 H3' DC 22 H3' DC 22 0.678 8.019 2.188 174 H2' DC 22 H2' DC 22 -0.533 6.018 1.919 175 H2'' DC 22 H2'' DC 22 -2.047 6.727 2.427 176 H1' DC 22 H1' DC 22 -2.488 6.889 0.220 177 H41 DC 22 H41 DC 22 1.082 6.765 -4.879 178 H42 DC 22 H42 DC 22 2.195 5.718 -3.989 179 H5 DC 22 H5 DC 22 2.032 5.380 -1.674 180 H6 DC 22 H6 DC 22 0.740 5.828 0.324 181 H5' DG 23 H5' DG 23 -3.405 6.506 3.916 182 H5'' DG 23 H5'' DG 23 -3.989 6.306 5.536 183 H4' DG 23 H4' DG 23 -3.314 4.235 4.096 184 H3' DG 23 H3' DG 23 -2.448 4.469 6.975 185 H2' DG 23 H2' DG 23 -1.248 2.491 6.769 186 H2'' DG 23 H2'' DG 23 -2.140 1.882 5.379 187 H1' DG 23 H1' DG 23 -0.618 2.839 3.979 188 H8 DG 23 H8 DG 23 0.966 1.668 6.234 189 H1 DG 23 H1 DG 23 3.999 7.315 6.247 190 H21 DG 23 H21 DG 23 2.707 8.847 5.464 191 H22 DG 23 H22 DG 23 1.130 8.404 4.753 192 H5' DC 24 H5' DC 24 -6.285 6.532 5.313 193 H5'' DC 24 H5'' DC 24 -7.563 5.356 4.974 194 H4' DC 24 H4' DC 24 -5.882 6.877 3.121 195 H3' DC 24 H3' DC 24 -8.382 5.203 2.767 196 H2' DC 24 H2' DC 24 -7.901 5.477 0.301 197 H2'' DC 24 H2'' DC 24 -6.601 6.609 0.700 198 H1' DC 24 H1' DC 24 -5.459 4.552 0.553 199 H41 DC 24 H41 DC 24 -9.286 -0.671 1.569 200 H42 DC 24 H42 DC 24 -9.164 -0.528 -0.190 201 H5 DC 24 H5 DC 24 -8.042 1.251 -1.253 202 H6 DC 24 H6 DC 24 -6.848 3.332 -0.916 203 H5' DC 25 H5' DC 25 -12.608 6.317 1.818 204 H5'' DC 25 H5'' DC 25 -11.778 5.171 2.868 205 H4' DC 25 H4' DC 25 -12.939 3.901 1.272 206 H3' DC 25 H3' DC 25 -10.023 3.827 1.294 207 HO3' DC 25 HO3' DC 25 -10.490 1.576 1.110 208 H2' DC 25 H2' DC 25 -9.856 4.219 -0.973 209 H2'' DC 25 H2'' DC 25 -10.346 2.504 -1.132 210 H1' DC 25 H1' DC 25 -12.664 3.092 -1.338 211 H41 DC 25 H41 DC 25 -11.252 4.967 -7.244 212 H42 DC 25 H42 DC 25 -10.981 6.614 -6.675 213 H5 DC 25 H5 DC 25 -11.159 7.271 -4.409 214 H6 DC 25 H6 DC 25 -11.511 6.478 -2.120 Start of MODEL 13 1 H1 LYS 1 H1 LYS 1 -6.885 -9.281 3.767 2 H2 LYS 1 H2 LYS 1 -7.235 -9.119 5.369 3 H3 LYS 1 H3 LYS 1 -8.058 -10.217 4.468 4 HA LYS 1 HA LYS 1 -5.919 -10.658 6.034 5 HB2 LYS 1 HB2 LYS 1 -5.931 -12.951 5.156 6 HB3 LYS 1 HB3 LYS 1 -7.542 -12.334 5.496 7 HG2 LYS 1 HG2 LYS 1 -7.701 -11.793 2.961 8 HG3 LYS 1 HG3 LYS 1 -6.250 -12.788 2.782 9 HD2 LYS 1 HD2 LYS 1 -7.391 -14.730 3.650 10 HD3 LYS 1 HD3 LYS 1 -8.786 -13.747 4.123 11 HE2 LYS 1 HE2 LYS 1 -9.270 -13.236 1.758 12 HE3 LYS 1 HE3 LYS 1 -7.879 -14.208 1.249 13 HZ1 LYS 1 HZ1 LYS 1 -10.200 -15.226 2.790 14 HZ2 LYS 1 HZ2 LYS 1 -8.925 -16.139 2.273 15 HZ3 LYS 1 HZ3 LYS 1 -9.971 -15.511 1.186 16 H GLY 2 H GLY 2 -3.698 -10.922 5.890 17 HA2 GLY 2 HA2 GLY 2 -1.592 -10.883 4.914 18 HA3 GLY 2 HA3 GLY 2 -2.334 -10.843 3.313 19 H CYS 3 H CYS 3 -1.861 -9.021 2.175 20 HA CYS 3 HA CYS 3 -0.808 -6.590 3.315 21 HB2 CYS 3 HB2 CYS 3 -1.173 -7.609 0.712 22 HB3 CYS 3 HB3 CYS 3 -2.268 -6.233 0.811 23 H TRP 4 H TRP 4 -1.874 -4.530 3.219 24 HA TRP 4 HA TRP 4 -4.552 -4.413 4.376 25 HB2 TRP 4 HB2 TRP 4 -3.194 -2.693 5.142 26 HB3 TRP 4 HB3 TRP 4 -2.331 -2.571 3.640 27 HD1 TRP 4 HD1 TRP 4 -6.135 -1.888 4.153 28 HE1 TRP 4 HE1 TRP 4 -6.561 0.519 3.380 29 HE3 TRP 4 HE3 TRP 4 -1.320 -0.514 3.145 30 HZ2 TRP 4 HZ2 TRP 4 -4.994 2.742 2.431 31 HZ3 TRP 4 HZ3 TRP 4 -0.805 1.759 2.431 32 HH2 TRP 4 HH2 TRP 4 -2.595 3.464 2.177 33 H LYS 5 H LYS 5 -3.266 -3.012 1.335 34 HA LYS 5 HA LYS 5 -6.026 -2.944 0.246 35 HB2 LYS 5 HB2 LYS 5 -5.279 -1.244 -1.203 36 HB3 LYS 5 HB3 LYS 5 -4.684 -0.904 0.414 37 HG2 LYS 5 HG2 LYS 5 -2.780 -0.430 -0.706 38 HG3 LYS 5 HG3 LYS 5 -2.485 -2.140 -0.457 39 HD2 LYS 5 HD2 LYS 5 -1.949 -1.743 -2.742 40 HD3 LYS 5 HD3 LYS 5 -3.525 -2.505 -2.815 41 HE2 LYS 5 HE2 LYS 5 -4.632 -0.380 -3.089 42 HE3 LYS 5 HE3 LYS 5 -3.147 0.507 -2.764 43 HZ1 LYS 5 HZ1 LYS 5 -2.249 -0.504 -4.845 44 HZ2 LYS 5 HZ2 LYS 5 -3.563 0.426 -5.130 45 HZ3 LYS 5 HZ3 LYS 5 -3.710 -1.200 -5.114 46 H CYS 6 H CYS 6 -2.824 -4.236 -0.705 47 HA CYS 6 HA CYS 6 -3.548 -5.155 -3.200 48 HB2 CYS 6 HB2 CYS 6 -1.464 -6.593 -1.568 49 HB3 CYS 6 HB3 CYS 6 -1.452 -6.098 -3.262 50 H GLY 7 H GLY 7 -3.107 -7.200 -0.344 51 HA2 GLY 7 HA2 GLY 7 -4.612 -8.870 0.495 52 HA3 GLY 7 HA3 GLY 7 -5.431 -8.879 -1.071 53 H LYS 8 H LYS 8 -1.976 -9.271 -0.316 54 HA LYS 8 HA LYS 8 -2.063 -12.052 -1.394 55 HB2 LYS 8 HB2 LYS 8 0.092 -10.058 -2.070 56 HB3 LYS 8 HB3 LYS 8 -0.179 -11.627 -2.812 57 HG2 LYS 8 HG2 LYS 8 -2.248 -10.862 -3.861 58 HG3 LYS 8 HG3 LYS 8 -2.069 -9.250 -3.158 59 HD2 LYS 8 HD2 LYS 8 0.127 -10.402 -4.897 60 HD3 LYS 8 HD3 LYS 8 -1.327 -9.689 -5.600 61 HE2 LYS 8 HE2 LYS 8 0.469 -8.044 -5.510 62 HE3 LYS 8 HE3 LYS 8 -0.927 -7.553 -4.562 63 HZ1 LYS 8 HZ1 LYS 8 1.569 -8.704 -3.466 64 HZ2 LYS 8 HZ2 LYS 8 0.269 -8.261 -2.555 65 HZ3 LYS 8 HZ3 LYS 8 1.127 -7.136 -3.367 66 H GLU 9 H GLU 9 -1.571 -10.939 1.363 67 HA GLU 9 HA GLU 9 -0.096 -11.204 3.181 68 HB2 GLU 9 HB2 GLU 9 0.172 -13.866 1.754 69 HB3 GLU 9 HB3 GLU 9 0.505 -13.566 3.458 70 HG2 GLU 9 HG2 GLU 9 -1.790 -13.129 3.954 71 HG3 GLU 9 HG3 GLU 9 -2.242 -13.060 2.249 72 H GLY 10 H GLY 10 1.346 -9.831 0.987 73 HA2 GLY 10 HA2 GLY 10 4.037 -11.014 0.964 74 HA3 GLY 10 HA3 GLY 10 3.502 -9.526 0.168 75 H HIS 11 H HIS 11 2.373 -8.195 2.404 76 HA HIS 11 HA HIS 11 4.284 -8.036 4.572 77 HB2 HIS 11 HB2 HIS 11 4.946 -5.642 4.059 78 HB3 HIS 11 HB3 HIS 11 5.640 -6.850 3.015 79 HD1 HIS 11 HD1 HIS 11 5.747 -5.876 0.664 80 HD2 HIS 11 HD2 HIS 11 2.326 -4.669 2.793 81 HE1 HIS 11 HE1 HIS 11 4.294 -4.448 -0.915 82 H GLN 12 H GLN 12 3.774 -5.487 5.458 83 HA GLN 12 HA GLN 12 0.818 -5.123 5.697 84 HB2 GLN 12 HB2 GLN 12 2.201 -5.976 7.757 85 HB3 GLN 12 HB3 GLN 12 2.925 -4.378 7.751 86 HG2 GLN 12 HG2 GLN 12 0.861 -3.317 8.341 87 HG3 GLN 12 HG3 GLN 12 -0.087 -4.725 7.842 88 HE21 GLN 12 HE21 GLN 12 0.196 -6.734 9.092 89 HE22 GLN 12 HE22 GLN 12 0.337 -6.507 10.852 90 H MET 13 H MET 13 0.312 -2.939 6.403 91 HA MET 13 HA MET 13 0.526 -0.963 4.547 92 HB2 MET 13 HB2 MET 13 0.367 -0.776 7.561 93 HB3 MET 13 HB3 MET 13 0.012 0.531 6.414 94 HG2 MET 13 HG2 MET 13 -1.834 -0.573 5.506 95 HG3 MET 13 HG3 MET 13 -1.369 -2.100 6.109 96 HE1 MET 13 HE1 MET 13 -3.568 -2.914 8.484 97 HE2 MET 13 HE2 MET 13 -2.014 -3.253 7.723 98 HE3 MET 13 HE3 MET 13 -2.062 -2.624 9.384 99 H LYS 14 H LYS 14 2.847 -1.371 7.222 100 HA LYS 14 HA LYS 14 4.344 1.005 6.675 101 HB2 LYS 14 HB2 LYS 14 4.742 -1.463 8.293 102 HB3 LYS 14 HB3 LYS 14 6.064 -0.314 8.154 103 HG2 LYS 14 HG2 LYS 14 4.862 1.409 9.247 104 HG3 LYS 14 HG3 LYS 14 3.307 0.609 9.040 105 HD2 LYS 14 HD2 LYS 14 5.211 -1.109 10.495 106 HD3 LYS 14 HD3 LYS 14 5.048 0.453 11.273 107 HE2 LYS 14 HE2 LYS 14 3.496 -1.255 12.189 108 HE3 LYS 14 HE3 LYS 14 2.684 0.191 11.580 109 HZ1 LYS 14 HZ1 LYS 14 1.587 -1.871 10.940 110 HZ2 LYS 14 HZ2 LYS 14 2.897 -2.311 10.035 111 HZ3 LYS 14 HZ3 LYS 14 1.977 -0.928 9.687 112 H ASP 15 H ASP 15 4.373 -2.018 5.148 113 HA ASP 15 HA ASP 15 6.790 -1.269 3.545 114 HB2 ASP 15 HB2 ASP 15 5.827 -3.773 4.776 115 HB3 ASP 15 HB3 ASP 15 6.328 -3.944 3.102 116 H CYS 16 H CYS 16 3.418 -1.552 3.428 117 HA CYS 16 HA CYS 16 3.198 -2.012 0.560 118 HB2 CYS 16 HB2 CYS 16 1.635 -2.893 2.384 119 HB3 CYS 16 HB3 CYS 16 1.102 -1.382 2.646 120 H THR 17 H THR 17 2.009 0.523 2.733 121 HA THR 17 HA THR 17 1.151 2.581 2.281 122 HB THR 17 HB THR 17 3.345 3.032 2.992 123 HG1 THR 17 HG1 THR 17 2.357 4.900 2.661 124 HG21 THR 17 HG21 THR 17 4.818 2.028 1.418 125 HG22 THR 17 HG22 THR 17 5.128 3.772 1.417 126 HG23 THR 17 HG23 THR 17 4.202 3.034 0.092 127 H GLU 18 H GLU 18 0.256 0.810 0.178 128 HA GLU 18 HA GLU 18 0.385 2.516 -2.231 129 HB2 GLU 18 HB2 GLU 18 -0.770 -0.188 -1.706 130 HB3 GLU 18 HB3 GLU 18 -0.814 0.596 -3.285 131 HG2 GLU 18 HG2 GLU 18 1.633 -0.181 -1.730 132 HG3 GLU 18 HG3 GLU 18 0.960 -1.062 -3.076 133 H ARG 19 H ARG 19 -1.598 3.093 0.184 134 HA ARG 19 HA ARG 19 -3.505 4.263 0.466 135 HB2 ARG 19 HB2 ARG 19 -2.564 5.527 -1.581 136 HB3 ARG 19 HB3 ARG 19 -3.666 4.600 -2.574 137 HG2 ARG 19 HG2 ARG 19 -5.584 5.593 -1.469 138 HG3 ARG 19 HG3 ARG 19 -4.527 6.454 -0.345 139 HD2 ARG 19 HD2 ARG 19 -3.925 8.030 -1.940 140 HD3 ARG 19 HD3 ARG 19 -4.018 6.870 -3.278 141 HE ARG 19 HE ARG 19 -6.644 7.142 -2.513 142 HH11 ARG 19 HH11 ARG 19 -4.330 9.515 -3.743 143 HH12 ARG 19 HH12 ARG 19 -5.645 10.540 -4.276 144 HH21 ARG 19 HH21 ARG 19 -8.096 8.319 -3.355 145 HH22 ARG 19 HH22 ARG 19 -7.750 9.874 -4.105 146 H5' DT 20 H5' DT 20 10.668 1.403 2.401 147 H5'' DT 20 H5'' DT 20 9.700 2.868 2.359 148 H4' DT 20 H4' DT 20 10.177 2.225 0.108 149 H3' DT 20 H3' DT 20 7.367 2.215 0.949 150 H2' DT 20 H2' DT 20 7.021 0.072 0.168 151 H2'' DT 20 H2'' DT 20 7.004 0.875 -1.432 152 H1' DT 20 H1' DT 20 9.363 0.461 -1.740 153 H3 DT 20 H3 DT 20 10.705 -4.193 -1.305 154 H71 DT 20 H71 DT 20 6.578 -4.116 -3.897 155 H72 DT 20 H72 DT 20 5.556 -3.192 -2.774 156 H73 DT 20 H73 DT 20 6.093 -4.827 -2.351 157 H6 DT 20 H6 DT 20 6.802 -1.428 -1.913 158 HO5' DT 20 HO5' DT 20 8.032 1.860 3.174 159 H5' DA 21 H5' DA 21 7.861 7.113 -1.940 160 H5'' DA 21 H5'' DA 21 7.620 7.179 -0.193 161 H4' DA 21 H4' DA 21 5.893 8.458 -1.133 162 H3' DA 21 H3' DA 21 5.160 5.900 0.086 163 H2' DA 21 H2' DA 21 3.262 5.365 -0.955 164 H2'' DA 21 H2'' DA 21 2.818 6.997 -1.380 165 H1' DA 21 H1' DA 21 3.597 6.473 -3.472 166 H8 DA 21 H8 DA 21 3.405 3.608 -2.049 167 H61 DA 21 H61 DA 21 8.500 1.198 -4.842 168 H62 DA 21 H62 DA 21 7.020 0.732 -3.979 169 H2 DA 21 H2 DA 21 8.600 5.425 -5.416 170 H5' DC 22 H5' DC 22 0.689 9.885 -0.628 171 H5'' DC 22 H5'' DC 22 1.352 10.618 0.819 172 H4' DC 22 H4' DC 22 -0.658 10.346 1.677 173 H3' DC 22 H3' DC 22 0.792 8.219 2.595 174 H2' DC 22 H2' DC 22 0.175 6.387 1.365 175 H2'' DC 22 H2'' DC 22 -1.429 6.526 2.111 176 H1' DC 22 H1' DC 22 -2.316 7.143 0.118 177 H41 DC 22 H41 DC 22 1.082 7.074 -5.332 178 H42 DC 22 H42 DC 22 1.633 5.494 -4.756 179 H5 DC 22 H5 DC 22 1.098 4.719 -2.559 180 H6 DC 22 H6 DC 22 0.081 5.312 -0.429 181 H5' DG 23 H5' DG 23 -2.426 6.761 4.169 182 H5'' DG 23 H5'' DG 23 -2.739 6.713 5.901 183 H4' DG 23 H4' DG 23 -2.677 4.509 4.523 184 H3' DG 23 H3' DG 23 -1.206 4.829 7.120 185 H2' DG 23 H2' DG 23 -0.290 2.722 6.886 186 H2'' DG 23 H2'' DG 23 -1.456 2.134 5.711 187 H1' DG 23 H1' DG 23 -0.081 2.802 4.020 188 H8 DG 23 H8 DG 23 1.683 1.894 6.425 189 H1 DG 23 H1 DG 23 5.273 6.718 4.203 190 H21 DG 23 H21 DG 23 3.898 8.388 3.523 191 H22 DG 23 H22 DG 23 2.155 8.131 3.691 192 H5' DC 24 H5' DC 24 -6.687 4.200 5.893 193 H5'' DC 24 H5'' DC 24 -5.239 3.277 5.504 194 H4' DC 24 H4' DC 24 -4.708 4.576 3.635 195 H3' DC 24 H3' DC 24 -6.838 6.511 4.496 196 H2' DC 24 H2' DC 24 -6.863 7.165 2.209 197 H2'' DC 24 H2'' DC 24 -5.250 6.496 1.903 198 H1' DC 24 H1' DC 24 -6.070 4.480 1.373 199 H41 DC 24 H41 DC 24 -12.523 4.893 0.278 200 H42 DC 24 H42 DC 24 -11.959 6.170 -0.802 201 H5 DC 24 H5 DC 24 -9.731 6.946 -0.824 202 H6 DC 24 H6 DC 24 -7.529 6.674 0.146 203 H5' DC 25 H5' DC 25 -7.309 9.875 5.975 204 H5'' DC 25 H5'' DC 25 -7.571 8.125 5.865 205 H4' DC 25 H4' DC 25 -9.622 9.520 5.504 206 H3' DC 25 H3' DC 25 -8.801 7.312 3.810 207 HO3' DC 25 HO3' DC 25 -10.992 6.866 4.054 208 H2' DC 25 H2' DC 25 -8.854 8.632 1.877 209 H2'' DC 25 H2'' DC 25 -10.622 8.383 2.029 210 H1' DC 25 H1' DC 25 -10.851 10.445 3.313 211 H41 DC 25 H41 DC 25 -9.057 14.710 -1.107 212 H42 DC 25 H42 DC 25 -9.785 13.597 -2.264 213 H5 DC 25 H5 DC 25 -10.522 11.393 -1.580 214 H6 DC 25 H6 DC 25 -10.704 9.872 0.306 Start of MODEL 14 1 H1 LYS 1 H1 LYS 1 -6.588 -11.492 4.215 2 H2 LYS 1 H2 LYS 1 -6.530 -10.179 5.206 3 H3 LYS 1 H3 LYS 1 -7.566 -11.376 5.543 4 HA LYS 1 HA LYS 1 -5.630 -11.345 7.005 5 HB2 LYS 1 HB2 LYS 1 -5.268 -13.713 7.037 6 HB3 LYS 1 HB3 LYS 1 -6.960 -13.377 6.774 7 HG2 LYS 1 HG2 LYS 1 -5.240 -13.877 4.327 8 HG3 LYS 1 HG3 LYS 1 -5.537 -15.233 5.397 9 HD2 LYS 1 HD2 LYS 1 -7.748 -13.602 4.085 10 HD3 LYS 1 HD3 LYS 1 -7.089 -15.122 3.474 11 HE2 LYS 1 HE2 LYS 1 -7.735 -16.236 5.642 12 HE3 LYS 1 HE3 LYS 1 -8.485 -14.718 6.149 13 HZ1 LYS 1 HZ1 LYS 1 -9.373 -16.564 4.044 14 HZ2 LYS 1 HZ2 LYS 1 -9.770 -14.998 3.907 15 HZ3 LYS 1 HZ3 LYS 1 -10.261 -15.819 5.206 16 H GLY 2 H GLY 2 -4.522 -9.807 4.807 17 HA2 GLY 2 HA2 GLY 2 -1.736 -10.675 4.951 18 HA3 GLY 2 HA3 GLY 2 -2.450 -10.786 3.341 19 H CYS 3 H CYS 3 -1.967 -9.001 2.100 20 HA CYS 3 HA CYS 3 -0.952 -6.548 3.216 21 HB2 CYS 3 HB2 CYS 3 -0.892 -7.620 0.728 22 HB3 CYS 3 HB3 CYS 3 -2.211 -6.491 0.516 23 H TRP 4 H TRP 4 -1.900 -4.625 3.509 24 HA TRP 4 HA TRP 4 -4.577 -4.372 4.415 25 HB2 TRP 4 HB2 TRP 4 -2.982 -2.866 5.277 26 HB3 TRP 4 HB3 TRP 4 -2.253 -2.610 3.733 27 HD1 TRP 4 HD1 TRP 4 -5.879 -1.737 4.926 28 HE1 TRP 4 HE1 TRP 4 -6.263 0.723 4.310 29 HE3 TRP 4 HE3 TRP 4 -1.261 -0.690 3.040 30 HZ2 TRP 4 HZ2 TRP 4 -4.673 2.892 3.221 31 HZ3 TRP 4 HZ3 TRP 4 -0.749 1.492 2.141 32 HH2 TRP 4 HH2 TRP 4 -2.443 3.351 2.193 33 H LYS 5 H LYS 5 -3.138 -3.331 1.320 34 HA LYS 5 HA LYS 5 -5.879 -2.786 0.252 35 HB2 LYS 5 HB2 LYS 5 -5.017 -0.923 -0.903 36 HB3 LYS 5 HB3 LYS 5 -4.326 -0.859 0.683 37 HG2 LYS 5 HG2 LYS 5 -2.478 -0.355 -0.562 38 HG3 LYS 5 HG3 LYS 5 -2.300 -2.092 -0.405 39 HD2 LYS 5 HD2 LYS 5 -1.789 -1.675 -2.650 40 HD3 LYS 5 HD3 LYS 5 -3.438 -2.259 -2.753 41 HE2 LYS 5 HE2 LYS 5 -4.275 0.033 -3.006 42 HE3 LYS 5 HE3 LYS 5 -2.676 0.682 -2.654 43 HZ1 LYS 5 HZ1 LYS 5 -1.892 -0.566 -4.679 44 HZ2 LYS 5 HZ2 LYS 5 -2.893 0.695 -4.989 45 HZ3 LYS 5 HZ3 LYS 5 -3.453 -0.880 -5.044 46 H CYS 6 H CYS 6 -2.875 -4.457 -0.509 47 HA CYS 6 HA CYS 6 -3.419 -4.841 -3.248 48 HB2 CYS 6 HB2 CYS 6 -1.439 -6.407 -1.568 49 HB3 CYS 6 HB3 CYS 6 -1.350 -5.968 -3.272 50 H GLY 7 H GLY 7 -3.609 -7.034 -0.504 51 HA2 GLY 7 HA2 GLY 7 -5.127 -8.739 -0.149 52 HA3 GLY 7 HA3 GLY 7 -5.499 -8.798 -1.888 53 H LYS 8 H LYS 8 -2.247 -9.104 -0.494 54 HA LYS 8 HA LYS 8 -2.142 -11.893 -1.570 55 HB2 LYS 8 HB2 LYS 8 -0.052 -9.784 -2.070 56 HB3 LYS 8 HB3 LYS 8 -0.211 -11.343 -2.866 57 HG2 LYS 8 HG2 LYS 8 -2.317 -10.610 -3.941 58 HG3 LYS 8 HG3 LYS 8 -2.136 -8.996 -3.248 59 HD2 LYS 8 HD2 LYS 8 0.010 -10.206 -5.006 60 HD3 LYS 8 HD3 LYS 8 -1.409 -9.392 -5.657 61 HE2 LYS 8 HE2 LYS 8 0.503 -7.898 -5.585 62 HE3 LYS 8 HE3 LYS 8 -0.851 -7.302 -4.635 63 HZ1 LYS 8 HZ1 LYS 8 1.517 -8.716 -3.530 64 HZ2 LYS 8 HZ2 LYS 8 0.329 -8.017 -2.628 65 HZ3 LYS 8 HZ3 LYS 8 1.367 -7.110 -3.515 66 H GLU 9 H GLU 9 -1.806 -10.853 1.285 67 HA GLU 9 HA GLU 9 -0.274 -11.018 3.100 68 HB2 GLU 9 HB2 GLU 9 0.231 -13.615 1.647 69 HB3 GLU 9 HB3 GLU 9 0.507 -13.304 3.365 70 HG2 GLU 9 HG2 GLU 9 -1.762 -13.193 3.859 71 HG3 GLU 9 HG3 GLU 9 -2.248 -13.039 2.174 72 H GLY 10 H GLY 10 1.068 -9.548 0.922 73 HA2 GLY 10 HA2 GLY 10 3.742 -10.646 0.619 74 HA3 GLY 10 HA3 GLY 10 3.183 -9.058 0.086 75 H HIS 11 H HIS 11 2.285 -7.952 2.380 76 HA HIS 11 HA HIS 11 4.143 -8.074 4.589 77 HB2 HIS 11 HB2 HIS 11 4.881 -5.620 4.170 78 HB3 HIS 11 HB3 HIS 11 5.608 -6.843 3.147 79 HD1 HIS 11 HD1 HIS 11 5.692 -6.030 0.688 80 HD2 HIS 11 HD2 HIS 11 2.344 -4.635 2.843 81 HE1 HIS 11 HE1 HIS 11 4.299 -4.552 -0.883 82 H GLN 12 H GLN 12 3.672 -5.458 5.553 83 HA GLN 12 HA GLN 12 0.710 -5.087 5.764 84 HB2 GLN 12 HB2 GLN 12 1.977 -6.219 7.724 85 HB3 GLN 12 HB3 GLN 12 2.783 -4.671 7.933 86 HG2 GLN 12 HG2 GLN 12 0.817 -3.621 8.735 87 HG3 GLN 12 HG3 GLN 12 -0.231 -4.887 8.061 88 HE21 GLN 12 HE21 GLN 12 2.579 -4.656 10.385 89 HE22 GLN 12 HE22 GLN 12 1.953 -5.907 11.428 90 H MET 13 H MET 13 0.316 -2.881 6.774 91 HA MET 13 HA MET 13 0.501 -1.191 4.611 92 HB2 MET 13 HB2 MET 13 0.355 -0.083 7.401 93 HB3 MET 13 HB3 MET 13 -0.405 0.484 5.906 94 HG2 MET 13 HG2 MET 13 -2.249 -0.674 6.396 95 HG3 MET 13 HG3 MET 13 -1.362 -2.117 6.291 96 HE1 MET 13 HE1 MET 13 -2.573 -3.573 8.054 97 HE2 MET 13 HE2 MET 13 -3.303 -2.852 9.505 98 HE3 MET 13 HE3 MET 13 -3.771 -2.262 7.894 99 H LYS 14 H LYS 14 2.760 -1.350 7.279 100 HA LYS 14 HA LYS 14 4.246 1.017 6.813 101 HB2 LYS 14 HB2 LYS 14 5.190 -1.639 7.971 102 HB3 LYS 14 HB3 LYS 14 5.936 -0.091 8.226 103 HG2 LYS 14 HG2 LYS 14 3.355 -1.221 9.313 104 HG3 LYS 14 HG3 LYS 14 4.705 -0.564 10.217 105 HD2 LYS 14 HD2 LYS 14 2.667 1.087 8.632 106 HD3 LYS 14 HD3 LYS 14 2.601 0.733 10.341 107 HE2 LYS 14 HE2 LYS 14 3.574 2.693 10.621 108 HE3 LYS 14 HE3 LYS 14 5.075 1.826 10.280 109 HZ1 LYS 14 HZ1 LYS 14 4.760 3.904 8.980 110 HZ2 LYS 14 HZ2 LYS 14 3.445 3.241 8.239 111 HZ3 LYS 14 HZ3 LYS 14 4.960 2.616 8.015 112 H ASP 15 H ASP 15 4.399 -2.085 5.218 113 HA ASP 15 HA ASP 15 6.811 -1.262 3.652 114 HB2 ASP 15 HB2 ASP 15 5.826 -3.717 4.809 115 HB3 ASP 15 HB3 ASP 15 6.173 -3.904 3.078 116 H CYS 16 H CYS 16 3.384 -1.799 3.448 117 HA CYS 16 HA CYS 16 3.224 -1.975 0.579 118 HB2 CYS 16 HB2 CYS 16 1.593 -2.950 2.222 119 HB3 CYS 16 HB3 CYS 16 1.128 -1.436 2.686 120 H THR 17 H THR 17 1.939 0.514 2.786 121 HA THR 17 HA THR 17 1.100 2.585 2.251 122 HB THR 17 HB THR 17 3.068 3.102 3.315 123 HG1 THR 17 HG1 THR 17 3.370 5.154 2.497 124 HG21 THR 17 HG21 THR 17 5.160 3.779 2.074 125 HG22 THR 17 HG22 THR 17 4.524 2.848 0.699 126 HG23 THR 17 HG23 THR 17 4.851 2.042 2.234 127 H GLU 18 H GLU 18 0.495 0.862 0.134 128 HA GLU 18 HA GLU 18 0.858 2.523 -2.287 129 HB2 GLU 18 HB2 GLU 18 -0.389 -0.173 -1.846 130 HB3 GLU 18 HB3 GLU 18 -0.197 0.586 -3.414 131 HG2 GLU 18 HG2 GLU 18 1.948 -0.452 -1.575 132 HG3 GLU 18 HG3 GLU 18 1.505 -1.043 -3.155 133 H ARG 19 H ARG 19 -1.507 2.741 0.024 134 HA ARG 19 HA ARG 19 -3.552 3.759 0.156 135 HB2 ARG 19 HB2 ARG 19 -2.480 5.310 -1.654 136 HB3 ARG 19 HB3 ARG 19 -3.521 4.489 -2.797 137 HG2 ARG 19 HG2 ARG 19 -5.512 5.165 -1.438 138 HG3 ARG 19 HG3 ARG 19 -4.424 5.970 -0.297 139 HD2 ARG 19 HD2 ARG 19 -5.026 7.786 -1.555 140 HD3 ARG 19 HD3 ARG 19 -3.596 7.283 -2.440 141 HE ARG 19 HE ARG 19 -4.929 6.699 -4.267 142 HH11 ARG 19 HH11 ARG 19 -7.111 7.552 -1.630 143 HH12 ARG 19 HH12 ARG 19 -8.496 7.055 -2.573 144 HH21 ARG 19 HH21 ARG 19 -6.765 6.475 -5.428 145 HH22 ARG 19 HH22 ARG 19 -8.323 6.501 -4.594 146 H5' DT 20 H5' DT 20 9.002 8.674 3.699 147 H5'' DT 20 H5'' DT 20 8.146 8.558 2.161 148 H4' DT 20 H4' DT 20 10.128 7.135 2.212 149 H3' DT 20 H3' DT 20 7.479 6.059 1.614 150 H2' DT 20 H2' DT 20 7.735 4.289 3.086 151 H2'' DT 20 H2'' DT 20 8.798 3.627 1.807 152 H1' DT 20 H1' DT 20 10.758 4.631 2.847 153 H3 DT 20 H3 DT 20 11.263 3.516 7.588 154 H71 DT 20 H71 DT 20 8.970 -0.121 4.224 155 H72 DT 20 H72 DT 20 8.759 -0.293 5.980 156 H73 DT 20 H73 DT 20 10.340 -0.615 5.252 157 H6 DT 20 H6 DT 20 9.161 2.046 3.508 158 HO5' DT 20 HO5' DT 20 6.644 8.549 3.798 159 H5' DA 21 H5' DA 21 7.755 7.911 -1.609 160 H5'' DA 21 H5'' DA 21 7.435 7.793 0.116 161 H4' DA 21 H4' DA 21 5.666 8.994 -0.945 162 H3' DA 21 H3' DA 21 5.131 6.383 0.317 163 H2' DA 21 H2' DA 21 3.055 5.921 -0.650 164 H2'' DA 21 H2'' DA 21 2.762 7.564 -1.106 165 H1' DA 21 H1' DA 21 3.472 6.873 -3.183 166 H8 DA 21 H8 DA 21 4.407 4.379 -0.733 167 H61 DA 21 H61 DA 21 7.091 1.246 -5.488 168 H62 DA 21 H62 DA 21 6.596 1.055 -3.822 169 H2 DA 21 H2 DA 21 6.225 5.254 -6.843 170 H5' DC 22 H5' DC 22 0.704 9.626 -0.540 171 H5'' DC 22 H5'' DC 22 0.957 10.715 0.816 172 H4' DC 22 H4' DC 22 -1.004 10.190 1.617 173 H3' DC 22 H3' DC 22 0.360 8.024 2.647 174 H2' DC 22 H2' DC 22 -0.152 6.232 1.358 175 H2'' DC 22 H2'' DC 22 -1.836 6.422 1.867 176 H1' DC 22 H1' DC 22 -2.432 7.073 -0.203 177 H41 DC 22 H41 DC 22 1.261 6.883 -5.393 178 H42 DC 22 H42 DC 22 1.887 5.375 -4.721 179 H5 DC 22 H5 DC 22 1.403 4.713 -2.476 180 H6 DC 22 H6 DC 22 0.209 5.276 -0.434 181 H5' DG 23 H5' DG 23 -3.058 6.851 4.243 182 H5'' DG 23 H5'' DG 23 -3.127 6.589 5.984 183 H4' DG 23 H4' DG 23 -3.039 4.651 4.076 184 H3' DG 23 H3' DG 23 -2.197 4.616 6.935 185 H2' DG 23 H2' DG 23 -0.880 2.779 6.728 186 H2'' DG 23 H2'' DG 23 -1.787 2.065 5.414 187 H1' DG 23 H1' DG 23 -0.381 2.925 3.895 188 H8 DG 23 H8 DG 23 1.189 1.874 6.315 189 H1 DG 23 H1 DG 23 4.783 7.013 4.918 190 H21 DG 23 H21 DG 23 3.537 8.438 3.661 191 H22 DG 23 H22 DG 23 1.810 8.144 3.564 192 H5' DC 24 H5' DC 24 -5.021 6.488 4.932 193 H5'' DC 24 H5'' DC 24 -6.742 6.421 5.202 194 H4' DC 24 H4' DC 24 -5.654 6.941 2.828 195 H3' DC 24 H3' DC 24 -8.183 5.287 3.121 196 H2' DC 24 H2' DC 24 -8.154 5.311 0.654 197 H2'' DC 24 H2'' DC 24 -6.794 6.453 0.752 198 H1' DC 24 H1' DC 24 -5.733 4.281 0.521 199 H41 DC 24 H41 DC 24 -10.296 -0.079 1.278 200 H42 DC 24 H42 DC 24 -10.178 0.129 3.022 201 H5 DC 24 H5 DC 24 -8.626 1.474 4.105 202 H6 DC 24 H6 DC 24 -7.012 3.272 3.793 203 H5' DC 25 H5' DC 25 -10.917 7.989 5.324 204 H5'' DC 25 H5'' DC 25 -9.168 7.840 5.147 205 H4' DC 25 H4' DC 25 -9.685 6.763 7.152 206 H3' DC 25 H3' DC 25 -8.573 5.203 4.995 207 HO3' DC 25 HO3' DC 25 -7.597 4.145 6.860 208 H2' DC 25 H2' DC 25 -10.481 3.757 4.969 209 H2'' DC 25 H2'' DC 25 -9.543 2.957 6.274 210 H1' DC 25 H1' DC 25 -10.599 4.379 7.964 211 H41 DC 25 H41 DC 25 -15.606 0.619 8.097 212 H42 DC 25 H42 DC 25 -16.165 1.108 6.482 213 H5 DC 25 H5 DC 25 -15.031 2.827 5.228 214 H6 DC 25 H6 DC 25 -13.023 4.224 5.144 Start of MODEL 15 1 H1 LYS 1 H1 LYS 1 -6.631 -9.725 4.954 2 H2 LYS 1 H2 LYS 1 -7.582 -10.683 5.894 3 H3 LYS 1 H3 LYS 1 -7.464 -10.955 4.270 4 HA LYS 1 HA LYS 1 -5.476 -11.380 6.364 5 HB2 LYS 1 HB2 LYS 1 -7.273 -13.137 5.760 6 HB3 LYS 1 HB3 LYS 1 -6.394 -13.366 4.249 7 HG2 LYS 1 HG2 LYS 1 -4.304 -13.803 5.679 8 HG3 LYS 1 HG3 LYS 1 -5.379 -13.756 7.090 9 HD2 LYS 1 HD2 LYS 1 -6.698 -15.654 6.113 10 HD3 LYS 1 HD3 LYS 1 -5.562 -15.692 4.750 11 HE2 LYS 1 HE2 LYS 1 -3.694 -15.993 6.479 12 HE3 LYS 1 HE3 LYS 1 -4.954 -16.203 7.701 13 HZ1 LYS 1 HZ1 LYS 1 -5.758 -18.128 6.422 14 HZ2 LYS 1 HZ2 LYS 1 -4.178 -18.329 6.820 15 HZ3 LYS 1 HZ3 LYS 1 -4.583 -17.888 5.282 16 H GLY 2 H GLY 2 -3.531 -10.650 5.938 17 HA2 GLY 2 HA2 GLY 2 -1.465 -10.938 4.640 18 HA3 GLY 2 HA3 GLY 2 -2.390 -10.757 3.161 19 H CYS 3 H CYS 3 -1.738 -8.832 2.301 20 HA CYS 3 HA CYS 3 -0.967 -6.498 3.645 21 HB2 CYS 3 HB2 CYS 3 -0.772 -7.201 1.142 22 HB3 CYS 3 HB3 CYS 3 -2.361 -6.464 0.983 23 H TRP 4 H TRP 4 -2.103 -4.441 3.168 24 HA TRP 4 HA TRP 4 -4.735 -4.235 4.526 25 HB2 TRP 4 HB2 TRP 4 -3.096 -2.717 5.327 26 HB3 TRP 4 HB3 TRP 4 -2.398 -2.524 3.773 27 HD1 TRP 4 HD1 TRP 4 -5.977 -1.564 5.049 28 HE1 TRP 4 HE1 TRP 4 -6.347 0.868 4.288 29 HE3 TRP 4 HE3 TRP 4 -1.464 -0.751 2.803 30 HZ2 TRP 4 HZ2 TRP 4 -4.762 2.934 2.997 31 HZ3 TRP 4 HZ3 TRP 4 -0.937 1.407 1.836 32 HH2 TRP 4 HH2 TRP 4 -2.586 3.281 1.854 33 H LYS 5 H LYS 5 -3.246 -3.142 1.441 34 HA LYS 5 HA LYS 5 -5.989 -2.876 0.262 35 HB2 LYS 5 HB2 LYS 5 -5.322 -0.986 -0.948 36 HB3 LYS 5 HB3 LYS 5 -4.746 -0.759 0.686 37 HG2 LYS 5 HG2 LYS 5 -2.885 -0.056 -0.441 38 HG3 LYS 5 HG3 LYS 5 -2.474 -1.755 -0.260 39 HD2 LYS 5 HD2 LYS 5 -1.954 -1.166 -2.510 40 HD3 LYS 5 HD3 LYS 5 -3.418 -2.111 -2.632 41 HE2 LYS 5 HE2 LYS 5 -4.774 -0.089 -2.891 42 HE3 LYS 5 HE3 LYS 5 -3.385 0.934 -2.529 43 HZ1 LYS 5 HZ1 LYS 5 -2.359 0.391 -4.520 44 HZ2 LYS 5 HZ2 LYS 5 -3.905 0.715 -4.913 45 HZ3 LYS 5 HZ3 LYS 5 -3.395 -0.840 -4.870 46 H CYS 6 H CYS 6 -2.773 -4.219 -0.370 47 HA CYS 6 HA CYS 6 -3.171 -4.813 -3.092 48 HB2 CYS 6 HB2 CYS 6 -1.382 -6.376 -1.195 49 HB3 CYS 6 HB3 CYS 6 -1.153 -6.057 -2.910 50 H GLY 7 H GLY 7 -3.488 -6.878 -0.261 51 HA2 GLY 7 HA2 GLY 7 -5.203 -8.323 0.264 52 HA3 GLY 7 HA3 GLY 7 -5.672 -8.463 -1.453 53 H LYS 8 H LYS 8 -2.464 -8.938 -0.106 54 HA LYS 8 HA LYS 8 -2.404 -11.861 -0.684 55 HB2 LYS 8 HB2 LYS 8 -0.273 -9.945 -1.644 56 HB3 LYS 8 HB3 LYS 8 -0.535 -11.607 -2.146 57 HG2 LYS 8 HG2 LYS 8 -2.566 -10.943 -3.376 58 HG3 LYS 8 HG3 LYS 8 -2.369 -9.256 -2.890 59 HD2 LYS 8 HD2 LYS 8 -0.206 -10.670 -4.443 60 HD3 LYS 8 HD3 LYS 8 -1.629 -9.964 -5.213 61 HE2 LYS 8 HE2 LYS 8 0.238 -8.440 -5.358 62 HE3 LYS 8 HE3 LYS 8 -1.090 -7.746 -4.431 63 HZ1 LYS 8 HZ1 LYS 8 0.149 -8.121 -2.410 64 HZ2 LYS 8 HZ2 LYS 8 1.202 -7.439 -3.463 65 HZ3 LYS 8 HZ3 LYS 8 1.264 -9.037 -3.173 66 H GLU 9 H GLU 9 -0.564 -12.907 0.468 67 HA GLU 9 HA GLU 9 0.256 -11.464 2.882 68 HB2 GLU 9 HB2 GLU 9 0.847 -14.264 1.909 69 HB3 GLU 9 HB3 GLU 9 1.451 -13.586 3.429 70 HG2 GLU 9 HG2 GLU 9 -0.958 -13.107 4.069 71 HG3 GLU 9 HG3 GLU 9 -1.443 -14.105 2.690 72 H GLY 10 H GLY 10 1.258 -9.897 0.960 73 HA2 GLY 10 HA2 GLY 10 4.070 -10.625 0.361 74 HA3 GLY 10 HA3 GLY 10 3.171 -9.230 -0.236 75 H HIS 11 H HIS 11 2.249 -8.359 2.422 76 HA HIS 11 HA HIS 11 4.376 -7.811 4.200 77 HB2 HIS 11 HB2 HIS 11 4.622 -5.342 3.624 78 HB3 HIS 11 HB3 HIS 11 5.419 -6.437 2.523 79 HD1 HIS 11 HD1 HIS 11 5.029 -5.648 0.038 80 HD2 HIS 11 HD2 HIS 11 2.029 -4.561 2.726 81 HE1 HIS 11 HE1 HIS 11 3.318 -4.302 -1.297 82 H GLN 12 H GLN 12 3.659 -5.454 5.326 83 HA GLN 12 HA GLN 12 0.678 -5.193 5.475 84 HB2 GLN 12 HB2 GLN 12 2.041 -6.227 7.543 85 HB3 GLN 12 HB3 GLN 12 2.531 -4.558 7.748 86 HG2 GLN 12 HG2 GLN 12 0.648 -4.262 8.959 87 HG3 GLN 12 HG3 GLN 12 -0.286 -4.413 7.469 88 HE21 GLN 12 HE21 GLN 12 -0.486 -7.030 6.803 89 HE22 GLN 12 HE22 GLN 12 -1.015 -7.957 8.189 90 H MET 13 H MET 13 0.196 -2.992 6.586 91 HA MET 13 HA MET 13 0.340 -1.012 4.696 92 HB2 MET 13 HB2 MET 13 0.356 -0.618 7.715 93 HB3 MET 13 HB3 MET 13 -0.235 0.514 6.496 94 HG2 MET 13 HG2 MET 13 -2.064 -0.741 5.923 95 HG3 MET 13 HG3 MET 13 -1.494 -2.165 6.691 96 HE1 MET 13 HE1 MET 13 -2.010 -1.643 10.487 97 HE2 MET 13 HE2 MET 13 -1.741 -2.828 9.215 98 HE3 MET 13 HE3 MET 13 -0.536 -1.579 9.536 99 H LYS 14 H LYS 14 2.692 -1.470 7.310 100 HA LYS 14 HA LYS 14 4.151 0.941 6.836 101 HB2 LYS 14 HB2 LYS 14 4.619 -1.643 8.377 102 HB3 LYS 14 HB3 LYS 14 5.870 -0.422 8.311 103 HG2 LYS 14 HG2 LYS 14 3.009 0.131 9.221 104 HG3 LYS 14 HG3 LYS 14 4.289 -0.338 10.335 105 HD2 LYS 14 HD2 LYS 14 5.456 1.646 10.120 106 HD3 LYS 14 HD3 LYS 14 4.792 2.058 8.550 107 HE2 LYS 14 HE2 LYS 14 3.210 2.116 11.154 108 HE3 LYS 14 HE3 LYS 14 4.011 3.504 10.419 109 HZ1 LYS 14 HZ1 LYS 14 1.791 3.595 9.732 110 HZ2 LYS 14 HZ2 LYS 14 1.699 2.024 9.365 111 HZ3 LYS 14 HZ3 LYS 14 2.587 3.066 8.404 112 H ASP 15 H ASP 15 4.306 -2.093 5.207 113 HA ASP 15 HA ASP 15 6.803 -1.187 3.785 114 HB2 ASP 15 HB2 ASP 15 5.767 -3.792 4.704 115 HB3 ASP 15 HB3 ASP 15 6.232 -3.798 3.002 116 H CYS 16 H CYS 16 3.433 -1.849 3.509 117 HA CYS 16 HA CYS 16 3.150 -1.912 0.671 118 HB2 CYS 16 HB2 CYS 16 1.521 -2.743 2.497 119 HB3 CYS 16 HB3 CYS 16 1.118 -1.179 2.796 120 H THR 17 H THR 17 1.854 0.581 2.786 121 HA THR 17 HA THR 17 1.282 2.733 2.496 122 HB THR 17 HB THR 17 2.762 4.348 1.611 123 HG1 THR 17 HG1 THR 17 3.688 2.144 0.173 124 HG21 THR 17 HG21 THR 17 4.847 3.884 2.614 125 HG22 THR 17 HG22 THR 17 4.737 2.143 2.289 126 HG23 THR 17 HG23 THR 17 3.716 2.861 3.539 127 H GLU 18 H GLU 18 0.754 0.596 -0.009 128 HA GLU 18 HA GLU 18 0.921 2.464 -2.143 129 HB2 GLU 18 HB2 GLU 18 -0.027 -0.408 -2.112 130 HB3 GLU 18 HB3 GLU 18 0.328 0.508 -3.573 131 HG2 GLU 18 HG2 GLU 18 2.292 -0.251 -1.448 132 HG3 GLU 18 HG3 GLU 18 2.059 -1.084 -2.960 133 H ARG 19 H ARG 19 -1.393 3.015 -0.375 134 HA ARG 19 HA ARG 19 -3.414 3.875 -0.286 135 HB2 ARG 19 HB2 ARG 19 -4.156 5.138 -2.059 136 HB3 ARG 19 HB3 ARG 19 -2.409 5.090 -2.104 137 HG2 ARG 19 HG2 ARG 19 -2.214 4.326 -4.128 138 HG3 ARG 19 HG3 ARG 19 -3.484 3.137 -3.951 139 HD2 ARG 19 HD2 ARG 19 -4.160 6.036 -4.396 140 HD3 ARG 19 HD3 ARG 19 -3.695 4.986 -5.737 141 HE ARG 19 HE ARG 19 -6.220 4.993 -4.344 142 HH11 ARG 19 HH11 ARG 19 -4.065 2.759 -6.034 143 HH12 ARG 19 HH12 ARG 19 -5.364 1.631 -6.354 144 HH21 ARG 19 HH21 ARG 19 -7.828 3.604 -5.047 145 HH22 ARG 19 HH22 ARG 19 -7.349 1.995 -5.578 146 H5' DT 20 H5' DT 20 9.629 7.164 5.322 147 H5'' DT 20 H5'' DT 20 8.512 8.253 4.510 148 H4' DT 20 H4' DT 20 9.869 7.267 2.841 149 H3' DT 20 H3' DT 20 7.012 6.661 2.774 150 H2' DT 20 H2' DT 20 7.397 4.367 2.659 151 H2'' DT 20 H2'' DT 20 7.773 4.736 0.944 152 H1' DT 20 H1' DT 20 10.111 5.035 1.447 153 H3 DT 20 H3 DT 20 10.887 0.638 0.580 154 H71 DT 20 H71 DT 20 10.619 0.012 5.332 155 H72 DT 20 H72 DT 20 8.947 -0.365 4.897 156 H73 DT 20 H73 DT 20 9.328 1.138 5.769 157 H6 DT 20 H6 DT 20 9.193 3.016 4.423 158 HO5' DT 20 HO5' DT 20 7.158 7.231 5.820 159 H5' DA 21 H5' DA 21 6.577 10.392 -1.023 160 H5'' DA 21 H5'' DA 21 5.895 10.713 0.576 161 H4' DA 21 H4' DA 21 4.139 10.915 -0.944 162 H3' DA 21 H3' DA 21 4.128 8.632 0.860 163 H2' DA 21 H2' DA 21 2.835 7.129 -0.243 164 H2'' DA 21 H2'' DA 21 1.974 8.333 -1.190 165 H1' DA 21 H1' DA 21 3.347 7.731 -2.894 166 H8 DA 21 H8 DA 21 3.771 5.362 -0.872 167 H61 DA 21 H61 DA 21 9.899 4.543 -2.127 168 H62 DA 21 H62 DA 21 8.531 3.658 -1.470 169 H2 DA 21 H2 DA 21 8.798 8.293 -3.685 170 H5' DC 22 H5' DC 22 -1.624 10.383 -0.825 171 H5'' DC 22 H5'' DC 22 -1.251 11.187 0.687 172 H4' DC 22 H4' DC 22 -2.898 9.937 1.453 173 H3' DC 22 H3' DC 22 -0.422 8.588 2.057 174 H2' DC 22 H2' DC 22 -0.962 6.293 1.656 175 H2'' DC 22 H2'' DC 22 -2.650 6.591 2.077 176 H1' DC 22 H1' DC 22 -3.002 6.403 -0.174 177 H41 DC 22 H41 DC 22 0.723 6.835 -5.178 178 H42 DC 22 H42 DC 22 1.690 5.662 -4.268 179 H5 DC 22 H5 DC 22 1.501 5.394 -1.912 180 H6 DC 22 H6 DC 22 0.142 5.910 0.022 181 H5' DG 23 H5' DG 23 -3.319 6.774 4.197 182 H5'' DG 23 H5'' DG 23 -3.199 6.474 5.924 183 H4' DG 23 H4' DG 23 -3.326 4.573 3.933 184 H3' DG 23 H3' DG 23 -2.325 4.465 6.726 185 H2' DG 23 H2' DG 23 -1.102 2.610 6.490 186 H2'' DG 23 H2'' DG 23 -2.029 1.897 5.182 187 H1' DG 23 H1' DG 23 -0.573 2.790 3.661 188 H8 DG 23 H8 DG 23 0.964 2.050 6.409 189 H1 DG 23 H1 DG 23 4.500 6.918 4.192 190 H21 DG 23 H21 DG 23 3.335 8.134 2.845 191 H22 DG 23 H22 DG 23 1.631 7.768 2.530 192 H5' DC 24 H5' DC 24 -5.262 6.530 4.962 193 H5'' DC 24 H5'' DC 24 -6.978 6.237 4.985 194 H4' DC 24 H4' DC 24 -5.502 6.999 2.791 195 H3' DC 24 H3' DC 24 -8.127 5.541 2.859 196 H2' DC 24 H2' DC 24 -8.025 5.649 0.386 197 H2'' DC 24 H2'' DC 24 -6.613 6.680 0.558 198 H1' DC 24 H1' DC 24 -5.676 4.470 0.282 199 H41 DC 24 H41 DC 24 -10.070 -0.058 0.747 200 H42 DC 24 H42 DC 24 -9.798 -0.164 2.486 201 H5 DC 24 H5 DC 24 -8.378 1.329 3.661 202 H6 DC 24 H6 DC 24 -6.858 3.225 3.427 203 H5' DC 25 H5' DC 25 -11.129 7.718 4.810 204 H5'' DC 25 H5'' DC 25 -9.415 7.298 4.970 205 H4' DC 25 H4' DC 25 -10.829 5.822 6.324 206 H3' DC 25 H3' DC 25 -9.278 4.612 4.011 207 HO3' DC 25 HO3' DC 25 -7.963 3.983 5.861 208 H2' DC 25 H2' DC 25 -10.166 2.469 4.652 209 H2'' DC 25 H2'' DC 25 -10.535 3.037 6.301 210 H1' DC 25 H1' DC 25 -12.667 3.367 5.598 211 H41 DC 25 H41 DC 25 -13.721 0.527 0.066 212 H42 DC 25 H42 DC 25 -12.785 1.726 -0.824 213 H5 DC 25 H5 DC 25 -11.740 3.605 0.244 214 H6 DC 25 H6 DC 25 -11.270 4.649 2.402 Start of MODEL 16 1 H1 LYS 1 H1 LYS 1 -5.196 -10.503 7.411 2 H2 LYS 1 H2 LYS 1 -6.769 -10.934 7.205 3 H3 LYS 1 H3 LYS 1 -6.041 -9.954 6.100 4 HA LYS 1 HA LYS 1 -5.385 -12.773 6.660 5 HB2 LYS 1 HB2 LYS 1 -6.784 -11.474 4.301 6 HB3 LYS 1 HB3 LYS 1 -5.951 -13.024 4.167 7 HG2 LYS 1 HG2 LYS 1 -7.348 -13.741 6.254 8 HG3 LYS 1 HG3 LYS 1 -8.392 -12.375 5.836 9 HD2 LYS 1 HD2 LYS 1 -7.634 -14.694 3.993 10 HD3 LYS 1 HD3 LYS 1 -9.164 -14.549 4.880 11 HE2 LYS 1 HE2 LYS 1 -9.815 -12.599 3.632 12 HE3 LYS 1 HE3 LYS 1 -8.220 -12.452 2.884 13 HZ1 LYS 1 HZ1 LYS 1 -9.832 -13.427 1.392 14 HZ2 LYS 1 HZ2 LYS 1 -10.101 -14.700 2.390 15 HZ3 LYS 1 HZ3 LYS 1 -8.619 -14.482 1.680 16 H GLY 2 H GLY 2 -4.308 -9.875 4.874 17 HA2 GLY 2 HA2 GLY 2 -1.571 -10.909 4.621 18 HA3 GLY 2 HA3 GLY 2 -2.439 -10.749 3.105 19 H CYS 3 H CYS 3 -1.851 -8.857 2.154 20 HA CYS 3 HA CYS 3 -1.082 -6.423 3.339 21 HB2 CYS 3 HB2 CYS 3 -0.923 -7.231 0.867 22 HB3 CYS 3 HB3 CYS 3 -2.584 -6.699 0.762 23 H TRP 4 H TRP 4 -2.216 -4.450 2.935 24 HA TRP 4 HA TRP 4 -4.887 -4.284 4.251 25 HB2 TRP 4 HB2 TRP 4 -3.331 -2.851 5.313 26 HB3 TRP 4 HB3 TRP 4 -2.458 -2.602 3.853 27 HD1 TRP 4 HD1 TRP 4 -5.989 -1.483 5.112 28 HE1 TRP 4 HE1 TRP 4 -6.227 0.976 4.434 29 HE3 TRP 4 HE3 TRP 4 -1.465 -0.869 2.902 30 HZ2 TRP 4 HZ2 TRP 4 -4.675 2.907 2.848 31 HZ3 TRP 4 HZ3 TRP 4 -0.848 1.179 1.840 32 HH2 TRP 4 HH2 TRP 4 -2.452 3.148 1.746 33 H LYS 5 H LYS 5 -3.223 -3.265 1.241 34 HA LYS 5 HA LYS 5 -5.916 -2.607 0.080 35 HB2 LYS 5 HB2 LYS 5 -5.016 -0.918 -1.222 36 HB3 LYS 5 HB3 LYS 5 -4.441 -0.663 0.411 37 HG2 LYS 5 HG2 LYS 5 -2.529 -0.183 -0.739 38 HG3 LYS 5 HG3 LYS 5 -2.284 -1.902 -0.487 39 HD2 LYS 5 HD2 LYS 5 -1.684 -1.571 -2.695 40 HD3 LYS 5 HD3 LYS 5 -3.295 -2.219 -2.884 41 HE2 LYS 5 HE2 LYS 5 -2.895 0.789 -2.821 42 HE3 LYS 5 HE3 LYS 5 -2.323 -0.113 -4.218 43 HZ1 LYS 5 HZ1 LYS 5 -4.663 -1.042 -4.351 44 HZ2 LYS 5 HZ2 LYS 5 -4.388 0.495 -4.810 45 HZ3 LYS 5 HZ3 LYS 5 -5.100 0.233 -3.350 46 H CYS 6 H CYS 6 -2.996 -4.472 -0.501 47 HA CYS 6 HA CYS 6 -3.571 -4.851 -3.293 48 HB2 CYS 6 HB2 CYS 6 -1.632 -6.412 -1.558 49 HB3 CYS 6 HB3 CYS 6 -1.604 -6.178 -3.323 50 H GLY 7 H GLY 7 -3.542 -7.042 -0.576 51 HA2 GLY 7 HA2 GLY 7 -5.345 -8.415 0.051 52 HA3 GLY 7 HA3 GLY 7 -5.746 -8.719 -1.661 53 H LYS 8 H LYS 8 -2.466 -8.862 -0.535 54 HA LYS 8 HA LYS 8 -2.317 -11.837 -0.861 55 HB2 LYS 8 HB2 LYS 8 -0.187 -9.906 -1.770 56 HB3 LYS 8 HB3 LYS 8 -0.437 -11.574 -2.265 57 HG2 LYS 8 HG2 LYS 8 -2.393 -10.915 -3.599 58 HG3 LYS 8 HG3 LYS 8 -2.218 -9.225 -3.119 59 HD2 LYS 8 HD2 LYS 8 0.093 -10.645 -4.457 60 HD3 LYS 8 HD3 LYS 8 -1.281 -10.074 -5.399 61 HE2 LYS 8 HE2 LYS 8 0.560 -8.471 -5.448 62 HE3 LYS 8 HE3 LYS 8 -0.926 -7.782 -4.787 63 HZ1 LYS 8 HZ1 LYS 8 0.007 -7.989 -2.585 64 HZ2 LYS 8 HZ2 LYS 8 1.121 -7.197 -3.512 65 HZ3 LYS 8 HZ3 LYS 8 1.340 -8.780 -3.137 66 H GLU 9 H GLU 9 -0.578 -12.827 0.386 67 HA GLU 9 HA GLU 9 0.174 -11.465 2.845 68 HB2 GLU 9 HB2 GLU 9 0.844 -14.209 1.775 69 HB3 GLU 9 HB3 GLU 9 1.347 -13.594 3.356 70 HG2 GLU 9 HG2 GLU 9 -1.105 -13.221 3.884 71 HG3 GLU 9 HG3 GLU 9 -1.482 -14.147 2.421 72 H GLY 10 H GLY 10 1.255 -9.856 1.027 73 HA2 GLY 10 HA2 GLY 10 4.095 -10.518 0.504 74 HA3 GLY 10 HA3 GLY 10 3.215 -9.067 0.017 75 H HIS 11 H HIS 11 2.247 -8.089 2.392 76 HA HIS 11 HA HIS 11 3.983 -8.040 4.628 77 HB2 HIS 11 HB2 HIS 11 4.791 -5.626 4.321 78 HB3 HIS 11 HB3 HIS 11 5.632 -6.829 3.379 79 HD1 HIS 11 HD1 HIS 11 6.257 -5.657 1.164 80 HD2 HIS 11 HD2 HIS 11 2.430 -4.683 2.595 81 HE1 HIS 11 HE1 HIS 11 5.094 -4.271 -0.650 82 H GLN 12 H GLN 12 3.587 -5.575 5.607 83 HA GLN 12 HA GLN 12 0.634 -5.041 5.739 84 HB2 GLN 12 HB2 GLN 12 2.718 -5.736 7.714 85 HB3 GLN 12 HB3 GLN 12 2.098 -4.147 8.018 86 HG2 GLN 12 HG2 GLN 12 -0.216 -5.079 8.149 87 HG3 GLN 12 HG3 GLN 12 0.364 -6.643 7.555 88 HE21 GLN 12 HE21 GLN 12 0.934 -4.348 10.274 89 HE22 GLN 12 HE22 GLN 12 1.323 -5.591 11.440 90 H MET 13 H MET 13 0.361 -2.756 6.813 91 HA MET 13 HA MET 13 0.797 -1.117 4.532 92 HB2 MET 13 HB2 MET 13 0.096 0.060 7.214 93 HB3 MET 13 HB3 MET 13 -0.382 0.524 5.559 94 HG2 MET 13 HG2 MET 13 -2.246 -0.577 5.754 95 HG3 MET 13 HG3 MET 13 -1.383 -2.037 5.843 96 HE1 MET 13 HE1 MET 13 -3.577 0.180 9.193 97 HE2 MET 13 HE2 MET 13 -2.483 1.050 8.096 98 HE3 MET 13 HE3 MET 13 -3.908 0.204 7.449 99 H LYS 14 H LYS 14 2.658 -1.339 7.512 100 HA LYS 14 HA LYS 14 4.475 0.852 7.116 101 HB2 LYS 14 HB2 LYS 14 4.874 -1.900 8.376 102 HB3 LYS 14 HB3 LYS 14 6.029 -0.590 8.477 103 HG2 LYS 14 HG2 LYS 14 3.347 -0.797 9.822 104 HG3 LYS 14 HG3 LYS 14 4.931 -0.586 10.512 105 HD2 LYS 14 HD2 LYS 14 4.096 1.507 10.789 106 HD3 LYS 14 HD3 LYS 14 4.952 1.704 9.267 107 HE2 LYS 14 HE2 LYS 14 2.763 2.857 9.305 108 HE3 LYS 14 HE3 LYS 14 2.857 1.659 8.021 109 HZ1 LYS 14 HZ1 LYS 14 1.483 0.169 9.365 110 HZ2 LYS 14 HZ2 LYS 14 0.741 1.643 9.303 111 HZ3 LYS 14 HZ3 LYS 14 1.504 1.167 10.636 112 H ASP 15 H ASP 15 4.150 -1.935 5.193 113 HA ASP 15 HA ASP 15 6.756 -1.306 3.861 114 HB2 ASP 15 HB2 ASP 15 5.709 -3.812 4.903 115 HB3 ASP 15 HB3 ASP 15 6.131 -3.896 3.192 116 H CYS 16 H CYS 16 3.294 -1.849 3.374 117 HA CYS 16 HA CYS 16 3.489 -1.940 0.494 118 HB2 CYS 16 HB2 CYS 16 1.691 -3.025 1.945 119 HB3 CYS 16 HB3 CYS 16 1.049 -1.552 2.260 120 H THR 17 H THR 17 1.809 0.284 2.602 121 HA THR 17 HA THR 17 1.012 2.396 2.321 122 HB THR 17 HB THR 17 2.915 2.802 3.487 123 HG1 THR 17 HG1 THR 17 3.700 4.839 2.230 124 HG21 THR 17 HG21 THR 17 5.137 3.357 2.605 125 HG22 THR 17 HG22 THR 17 4.597 2.798 1.000 126 HG23 THR 17 HG23 THR 17 4.689 1.676 2.375 127 H GLU 18 H GLU 18 0.511 0.873 -0.029 128 HA GLU 18 HA GLU 18 0.912 2.807 -2.221 129 HB2 GLU 18 HB2 GLU 18 -0.130 -0.017 -2.299 130 HB3 GLU 18 HB3 GLU 18 0.260 1.019 -3.677 131 HG2 GLU 18 HG2 GLU 18 2.588 1.228 -2.314 132 HG3 GLU 18 HG3 GLU 18 2.053 -0.361 -1.769 133 H ARG 19 H ARG 19 -1.555 2.976 -0.214 134 HA ARG 19 HA ARG 19 -3.595 3.935 -0.236 135 HB2 ARG 19 HB2 ARG 19 -2.491 5.416 -2.091 136 HB3 ARG 19 HB3 ARG 19 -3.408 4.503 -3.227 137 HG2 ARG 19 HG2 ARG 19 -5.522 5.154 -1.957 138 HG3 ARG 19 HG3 ARG 19 -4.518 6.208 -0.967 139 HD2 ARG 19 HD2 ARG 19 -3.674 7.076 -3.343 140 HD3 ARG 19 HD3 ARG 19 -5.213 6.431 -3.905 141 HE ARG 19 HE ARG 19 -5.952 8.002 -1.759 142 HH11 ARG 19 HH11 ARG 19 -3.925 8.776 -4.536 143 HH12 ARG 19 HH12 ARG 19 -4.346 10.468 -4.407 144 HH21 ARG 19 HH21 ARG 19 -6.376 10.124 -1.693 145 HH22 ARG 19 HH22 ARG 19 -5.651 11.224 -2.844 146 H5' DT 20 H5' DT 20 10.362 6.541 5.320 147 H5'' DT 20 H5'' DT 20 9.131 7.459 4.466 148 H4' DT 20 H4' DT 20 10.443 6.350 2.816 149 H3' DT 20 H3' DT 20 7.627 5.622 3.093 150 H2' DT 20 H2' DT 20 8.087 3.372 3.245 151 H2'' DT 20 H2'' DT 20 8.290 3.515 1.466 152 H1' DT 20 H1' DT 20 10.671 3.878 1.706 153 H3 DT 20 H3 DT 20 12.938 0.276 4.069 154 H71 DT 20 H71 DT 20 9.853 -1.891 1.289 155 H72 DT 20 H72 DT 20 8.426 -0.834 1.299 156 H73 DT 20 H73 DT 20 8.771 -1.893 2.681 157 H6 DT 20 H6 DT 20 8.850 1.348 1.798 158 HO5' DT 20 HO5' DT 20 7.866 6.490 5.876 159 H5' DA 21 H5' DA 21 7.460 9.213 -1.139 160 H5'' DA 21 H5'' DA 21 6.624 9.596 0.364 161 H4' DA 21 H4' DA 21 5.088 9.816 -1.459 162 H3' DA 21 H3' DA 21 4.723 7.764 0.599 163 H2' DA 21 H2' DA 21 3.308 6.326 -0.442 164 H2'' DA 21 H2'' DA 21 2.688 7.523 -1.570 165 H1' DA 21 H1' DA 21 4.101 6.593 -3.091 166 H8 DA 21 H8 DA 21 3.946 4.358 -0.960 167 H61 DA 21 H61 DA 21 9.855 2.389 -1.414 168 H62 DA 21 H62 DA 21 8.247 1.927 -0.891 169 H2 DA 21 H2 DA 21 9.632 6.279 -3.302 170 H5' DC 22 H5' DC 22 -0.740 10.426 -0.660 171 H5'' DC 22 H5'' DC 22 0.065 10.735 0.877 172 H4' DC 22 H4' DC 22 -1.733 9.810 1.602 173 H3' DC 22 H3' DC 22 0.462 7.932 1.590 174 H2' DC 22 H2' DC 22 -0.594 5.907 1.458 175 H2'' DC 22 H2'' DC 22 -2.148 6.534 2.030 176 H1' DC 22 H1' DC 22 -2.637 6.490 -0.218 177 H41 DC 22 H41 DC 22 1.353 7.126 -5.180 178 H42 DC 22 H42 DC 22 2.107 5.710 -4.430 179 H5 DC 22 H5 DC 22 1.578 4.941 -2.307 180 H6 DC 22 H6 DC 22 0.245 5.334 -0.313 181 H5' DG 23 H5' DG 23 -3.620 6.639 3.635 182 H5'' DG 23 H5'' DG 23 -4.035 6.475 5.324 183 H4' DG 23 H4' DG 23 -3.406 4.426 3.815 184 H3' DG 23 H3' DG 23 -2.584 4.713 6.691 185 H2' DG 23 H2' DG 23 -1.368 2.708 6.506 186 H2'' DG 23 H2'' DG 23 -2.269 2.107 5.132 187 H1' DG 23 H1' DG 23 -0.754 2.999 3.719 188 H8 DG 23 H8 DG 23 0.844 1.999 6.230 189 H1 DG 23 H1 DG 23 4.197 7.268 4.761 190 H21 DG 23 H21 DG 23 2.796 8.779 3.804 191 H22 DG 23 H22 DG 23 1.121 8.292 3.536 192 H5' DC 24 H5' DC 24 -6.006 6.710 4.793 193 H5'' DC 24 H5'' DC 24 -7.542 5.906 4.670 194 H4' DC 24 H4' DC 24 -5.935 6.968 2.585 195 H3' DC 24 H3' DC 24 -8.443 5.279 2.450 196 H2' DC 24 H2' DC 24 -8.143 5.282 0.055 197 H2'' DC 24 H2'' DC 24 -6.800 6.421 0.274 198 H1' DC 24 H1' DC 24 -5.674 4.327 0.204 199 H41 DC 24 H41 DC 24 -9.305 -0.669 0.371 200 H42 DC 24 H42 DC 24 -9.100 -0.853 2.112 201 H5 DC 24 H5 DC 24 -8.194 0.971 3.458 202 H6 DC 24 H6 DC 24 -6.981 3.096 3.331 203 H5' DC 25 H5' DC 25 -11.496 7.571 4.194 204 H5'' DC 25 H5'' DC 25 -9.749 7.385 4.290 205 H4' DC 25 H4' DC 25 -10.710 6.174 6.070 206 H3' DC 25 H3' DC 25 -9.184 4.681 4.065 207 HO3' DC 25 HO3' DC 25 -8.329 3.829 6.083 208 H2' DC 25 H2' DC 25 -10.904 3.088 3.841 209 H2'' DC 25 H2'' DC 25 -10.276 2.485 5.410 210 H1' DC 25 H1' DC 25 -11.805 3.896 6.643 211 H41 DC 25 H41 DC 25 -16.455 -0.096 5.529 212 H42 DC 25 H42 DC 25 -17.126 0.916 4.240 213 H5 DC 25 H5 DC 25 -15.890 2.802 3.360 214 H6 DC 25 H6 DC 25 -13.895 4.184 3.693 Start of MODEL 17 1 H1 LYS 1 H1 LYS 1 -6.927 -12.133 3.655 2 H2 LYS 1 H2 LYS 1 -7.059 -10.536 4.042 3 H3 LYS 1 H3 LYS 1 -7.852 -11.644 4.919 4 HA LYS 1 HA LYS 1 -5.862 -10.729 6.025 5 HB2 LYS 1 HB2 LYS 1 -5.537 -13.700 5.524 6 HB3 LYS 1 HB3 LYS 1 -5.046 -12.766 6.938 7 HG2 LYS 1 HG2 LYS 1 -7.568 -12.304 7.281 8 HG3 LYS 1 HG3 LYS 1 -7.853 -13.565 6.082 9 HD2 LYS 1 HD2 LYS 1 -6.403 -13.863 8.742 10 HD3 LYS 1 HD3 LYS 1 -8.043 -14.385 8.397 11 HE2 LYS 1 HE2 LYS 1 -5.503 -15.533 7.144 12 HE3 LYS 1 HE3 LYS 1 -6.469 -16.258 8.427 13 HZ1 LYS 1 HZ1 LYS 1 -7.272 -17.296 6.576 14 HZ2 LYS 1 HZ2 LYS 1 -7.189 -15.987 5.586 15 HZ3 LYS 1 HZ3 LYS 1 -8.376 -16.113 6.727 16 H GLY 2 H GLY 2 -3.744 -10.124 5.857 17 HA2 GLY 2 HA2 GLY 2 -1.474 -10.982 4.802 18 HA3 GLY 2 HA3 GLY 2 -2.338 -10.712 3.293 19 H CYS 3 H CYS 3 -1.976 -8.844 2.397 20 HA CYS 3 HA CYS 3 -1.024 -6.448 3.635 21 HB2 CYS 3 HB2 CYS 3 -0.988 -7.311 1.140 22 HB3 CYS 3 HB3 CYS 3 -2.562 -6.547 1.061 23 H TRP 4 H TRP 4 -2.134 -4.483 3.214 24 HA TRP 4 HA TRP 4 -4.829 -4.217 4.439 25 HB2 TRP 4 HB2 TRP 4 -3.285 -2.675 5.311 26 HB3 TRP 4 HB3 TRP 4 -2.407 -2.582 3.835 27 HD1 TRP 4 HD1 TRP 4 -6.066 -1.469 4.624 28 HE1 TRP 4 HE1 TRP 4 -6.246 0.964 3.800 29 HE3 TRP 4 HE3 TRP 4 -1.272 -0.823 3.010 30 HZ2 TRP 4 HZ2 TRP 4 -4.483 2.913 2.607 31 HZ3 TRP 4 HZ3 TRP 4 -0.549 1.284 2.064 32 HH2 TRP 4 HH2 TRP 4 -2.137 3.218 1.838 33 H LYS 5 H LYS 5 -3.198 -2.953 1.490 34 HA LYS 5 HA LYS 5 -5.851 -2.861 0.143 35 HB2 LYS 5 HB2 LYS 5 -5.182 -1.023 -1.047 36 HB3 LYS 5 HB3 LYS 5 -4.526 -0.775 0.547 37 HG2 LYS 5 HG2 LYS 5 -2.742 -0.104 -0.725 38 HG3 LYS 5 HG3 LYS 5 -2.317 -1.779 -0.421 39 HD2 LYS 5 HD2 LYS 5 -1.835 -1.166 -2.744 40 HD3 LYS 5 HD3 LYS 5 -3.068 -2.400 -2.694 41 HE2 LYS 5 HE2 LYS 5 -4.533 -1.132 -3.792 42 HE3 LYS 5 HE3 LYS 5 -4.384 0.145 -2.593 43 HZ1 LYS 5 HZ1 LYS 5 -3.839 0.844 -4.854 44 HZ2 LYS 5 HZ2 LYS 5 -2.513 -0.140 -4.877 45 HZ3 LYS 5 HZ3 LYS 5 -2.620 1.115 -3.808 46 H CYS 6 H CYS 6 -2.702 -4.398 -0.273 47 HA CYS 6 HA CYS 6 -2.997 -4.815 -3.068 48 HB2 CYS 6 HB2 CYS 6 -1.259 -6.392 -1.119 49 HB3 CYS 6 HB3 CYS 6 -1.054 -6.220 -2.866 50 H GLY 7 H GLY 7 -3.483 -6.979 -0.357 51 HA2 GLY 7 HA2 GLY 7 -5.318 -8.370 -0.084 52 HA3 GLY 7 HA3 GLY 7 -5.484 -8.611 -1.831 53 H LYS 8 H LYS 8 -2.373 -8.890 -0.316 54 HA LYS 8 HA LYS 8 -2.266 -11.857 -0.724 55 HB2 LYS 8 HB2 LYS 8 -0.094 -9.860 -1.448 56 HB3 LYS 8 HB3 LYS 8 -0.210 -11.546 -1.933 57 HG2 LYS 8 HG2 LYS 8 -2.083 -11.029 -3.429 58 HG3 LYS 8 HG3 LYS 8 -2.094 -9.333 -2.935 59 HD2 LYS 8 HD2 LYS 8 0.410 -10.538 -4.113 60 HD3 LYS 8 HD3 LYS 8 -0.942 -10.026 -5.121 61 HE2 LYS 8 HE2 LYS 8 0.657 -8.284 -5.108 62 HE3 LYS 8 HE3 LYS 8 -0.811 -7.741 -4.311 63 HZ1 LYS 8 HZ1 LYS 8 1.330 -7.126 -3.210 64 HZ2 LYS 8 HZ2 LYS 8 1.594 -8.691 -2.857 65 HZ3 LYS 8 HZ3 LYS 8 0.320 -7.917 -2.174 66 H GLU 9 H GLU 9 -0.548 -12.913 0.578 67 HA GLU 9 HA GLU 9 0.237 -11.471 3.021 68 HB2 GLU 9 HB2 GLU 9 0.739 -14.309 2.077 69 HB3 GLU 9 HB3 GLU 9 1.404 -13.619 3.560 70 HG2 GLU 9 HG2 GLU 9 -0.841 -13.166 4.423 71 HG3 GLU 9 HG3 GLU 9 -1.568 -13.841 2.966 72 H GLY 10 H GLY 10 1.207 -9.951 1.143 73 HA2 GLY 10 HA2 GLY 10 4.015 -10.651 0.475 74 HA3 GLY 10 HA3 GLY 10 3.100 -9.253 -0.080 75 H HIS 11 H HIS 11 2.155 -8.361 2.500 76 HA HIS 11 HA HIS 11 4.241 -7.711 4.290 77 HB2 HIS 11 HB2 HIS 11 4.504 -5.311 3.562 78 HB3 HIS 11 HB3 HIS 11 5.332 -6.460 2.522 79 HD1 HIS 11 HD1 HIS 11 4.931 -5.795 -0.035 80 HD2 HIS 11 HD2 HIS 11 1.994 -4.530 2.653 81 HE1 HIS 11 HE1 HIS 11 3.167 -4.569 -1.408 82 H GLN 12 H GLN 12 3.576 -5.544 5.483 83 HA GLN 12 HA GLN 12 0.585 -5.139 5.569 84 HB2 GLN 12 HB2 GLN 12 1.717 -6.251 7.584 85 HB3 GLN 12 HB3 GLN 12 2.599 -4.754 7.812 86 HG2 GLN 12 HG2 GLN 12 0.756 -3.739 8.777 87 HG3 GLN 12 HG3 GLN 12 -0.368 -4.423 7.600 88 HE21 GLN 12 HE21 GLN 12 1.522 -5.280 10.524 89 HE22 GLN 12 HE22 GLN 12 0.349 -6.472 11.085 90 H MET 13 H MET 13 0.232 -2.868 6.716 91 HA MET 13 HA MET 13 0.448 -1.122 4.581 92 HB2 MET 13 HB2 MET 13 0.229 -0.255 7.474 93 HB3 MET 13 HB3 MET 13 -0.348 0.599 6.038 94 HG2 MET 13 HG2 MET 13 -2.191 -0.648 5.786 95 HG3 MET 13 HG3 MET 13 -1.469 -2.071 6.358 96 HE1 MET 13 HE1 MET 13 -3.922 0.843 8.847 97 HE2 MET 13 HE2 MET 13 -2.655 1.483 7.786 98 HE3 MET 13 HE3 MET 13 -4.004 0.547 7.102 99 H LYS 14 H LYS 14 2.690 -1.407 7.291 100 HA LYS 14 HA LYS 14 4.342 0.854 6.765 101 HB2 LYS 14 HB2 LYS 14 4.859 -1.829 8.139 102 HB3 LYS 14 HB3 LYS 14 5.993 -0.499 8.189 103 HG2 LYS 14 HG2 LYS 14 3.120 -0.379 9.205 104 HG3 LYS 14 HG3 LYS 14 4.502 -0.719 10.224 105 HD2 LYS 14 HD2 LYS 14 5.265 1.412 10.243 106 HD3 LYS 14 HD3 LYS 14 4.646 1.846 8.657 107 HE2 LYS 14 HE2 LYS 14 2.955 1.507 11.175 108 HE3 LYS 14 HE3 LYS 14 3.572 3.045 10.559 109 HZ1 LYS 14 HZ1 LYS 14 1.580 1.291 9.274 110 HZ2 LYS 14 HZ2 LYS 14 2.293 2.590 8.483 111 HZ3 LYS 14 HZ3 LYS 14 1.356 2.806 9.799 112 H ASP 15 H ASP 15 4.210 -2.138 5.023 113 HA ASP 15 HA ASP 15 6.680 -1.356 3.505 114 HB2 ASP 15 HB2 ASP 15 5.718 -3.905 4.644 115 HB3 ASP 15 HB3 ASP 15 6.242 -4.013 2.964 116 H CYS 16 H CYS 16 3.396 -1.398 3.402 117 HA CYS 16 HA CYS 16 3.109 -1.908 0.518 118 HB2 CYS 16 HB2 CYS 16 1.514 -2.732 2.351 119 HB3 CYS 16 HB3 CYS 16 1.062 -1.175 2.621 120 H THR 17 H THR 17 1.972 0.598 2.722 121 HA THR 17 HA THR 17 1.216 2.662 2.415 122 HB THR 17 HB THR 17 2.661 4.335 2.375 123 HG1 THR 17 HG1 THR 17 4.354 4.625 1.144 124 HG21 THR 17 HG21 THR 17 4.805 3.648 3.242 125 HG22 THR 17 HG22 THR 17 4.614 2.035 2.504 126 HG23 THR 17 HG23 THR 17 3.559 2.533 3.853 127 H GLU 18 H GLU 18 0.631 0.821 0.047 128 HA GLU 18 HA GLU 18 0.885 2.641 -2.112 129 HB2 GLU 18 HB2 GLU 18 -0.044 -0.217 -1.957 130 HB3 GLU 18 HB3 GLU 18 -0.019 0.658 -3.480 131 HG2 GLU 18 HG2 GLU 18 2.530 1.094 -2.278 132 HG3 GLU 18 HG3 GLU 18 2.143 -0.618 -2.067 133 H ARG 19 H ARG 19 -1.555 2.828 -0.061 134 HA ARG 19 HA ARG 19 -3.583 3.834 0.044 135 HB2 ARG 19 HB2 ARG 19 -2.679 5.222 -1.955 136 HB3 ARG 19 HB3 ARG 19 -3.656 4.205 -2.980 137 HG2 ARG 19 HG2 ARG 19 -5.683 4.950 -1.668 138 HG3 ARG 19 HG3 ARG 19 -4.606 5.961 -0.686 139 HD2 ARG 19 HD2 ARG 19 -3.878 6.826 -3.159 140 HD3 ARG 19 HD3 ARG 19 -5.519 6.336 -3.538 141 HE ARG 19 HE ARG 19 -4.621 8.632 -1.991 142 HH11 ARG 19 HH11 ARG 19 -7.575 6.753 -2.615 143 HH12 ARG 19 HH12 ARG 19 -8.485 7.932 -1.673 144 HH21 ARG 19 HH21 ARG 19 -5.929 10.014 -1.021 145 HH22 ARG 19 HH22 ARG 19 -7.658 9.667 -0.920 146 H5' DT 20 H5' DT 20 9.352 3.402 3.460 147 H5'' DT 20 H5'' DT 20 8.162 4.533 2.808 148 H4' DT 20 H4' DT 20 10.150 4.603 1.472 149 H3' DT 20 H3' DT 20 7.614 3.957 0.231 150 H2' DT 20 H2' DT 20 8.449 1.873 -0.534 151 H2'' DT 20 H2'' DT 20 9.025 2.956 -1.827 152 H1' DT 20 H1' DT 20 11.179 3.244 -0.625 153 H3 DT 20 H3 DT 20 12.747 -1.415 0.566 154 H71 DT 20 H71 DT 20 11.889 -1.481 -4.120 155 H72 DT 20 H72 DT 20 10.535 -0.353 -4.294 156 H73 DT 20 H73 DT 20 10.271 -1.982 -3.618 157 H6 DT 20 H6 DT 20 10.312 1.226 -2.641 158 HO5' DT 20 HO5' DT 20 7.221 2.566 3.432 159 H5' DA 21 H5' DA 21 7.491 7.549 -2.913 160 H5'' DA 21 H5'' DA 21 6.892 8.459 -1.513 161 H4' DA 21 H4' DA 21 5.092 8.316 -2.971 162 H3' DA 21 H3' DA 21 4.949 6.483 -0.652 163 H2' DA 21 H2' DA 21 3.220 5.180 -1.347 164 H2'' DA 21 H2'' DA 21 2.646 6.322 -2.532 165 H1' DA 21 H1' DA 21 3.778 5.097 -4.061 166 H8 DA 21 H8 DA 21 3.846 3.247 -1.361 167 H61 DA 21 H61 DA 21 8.274 -0.301 -3.857 168 H62 DA 21 H62 DA 21 7.056 -0.235 -2.573 169 H2 DA 21 H2 DA 21 8.557 3.560 -5.742 170 H5' DC 22 H5' DC 22 0.131 10.523 -1.004 171 H5'' DC 22 H5'' DC 22 1.247 10.384 0.354 172 H4' DC 22 H4' DC 22 -0.865 10.072 1.262 173 H3' DC 22 H3' DC 22 0.938 7.855 1.250 174 H2' DC 22 H2' DC 22 -0.297 6.004 0.828 175 H2'' DC 22 H2'' DC 22 -1.725 6.625 1.645 176 H1' DC 22 H1' DC 22 -2.614 7.032 -0.399 177 H41 DC 22 H41 DC 22 0.619 6.812 -5.961 178 H42 DC 22 H42 DC 22 1.124 5.241 -5.350 179 H5 DC 22 H5 DC 22 0.709 4.550 -3.120 180 H6 DC 22 H6 DC 22 -0.298 5.193 -1.014 181 H5' DG 23 H5' DG 23 -3.144 6.489 3.275 182 H5'' DG 23 H5'' DG 23 -3.723 6.532 4.919 183 H4' DG 23 H4' DG 23 -3.065 4.300 3.830 184 H3' DG 23 H3' DG 23 -2.028 4.906 6.586 185 H2' DG 23 H2' DG 23 -1.005 2.775 6.551 186 H2'' DG 23 H2'' DG 23 -1.979 2.145 5.239 187 H1' DG 23 H1' DG 23 -0.396 2.847 3.772 188 H8 DG 23 H8 DG 23 1.157 1.904 6.204 189 H1 DG 23 H1 DG 23 4.232 7.488 5.507 190 H21 DG 23 H21 DG 23 3.144 8.731 4.036 191 H22 DG 23 H22 DG 23 1.501 8.232 3.548 192 H5' DC 24 H5' DC 24 -6.163 6.587 5.125 193 H5'' DC 24 H5'' DC 24 -7.399 5.346 4.893 194 H4' DC 24 H4' DC 24 -5.732 6.825 2.921 195 H3' DC 24 H3' DC 24 -8.399 5.454 2.873 196 H2' DC 24 H2' DC 24 -8.201 5.208 0.446 197 H2'' DC 24 H2'' DC 24 -6.782 6.265 0.433 198 H1' DC 24 H1' DC 24 -5.818 4.082 0.469 199 H41 DC 24 H41 DC 24 -10.066 -0.458 1.509 200 H42 DC 24 H42 DC 24 -9.868 -0.307 3.259 201 H5 DC 24 H5 DC 24 -8.428 1.328 4.231 202 H6 DC 24 H6 DC 24 -6.973 3.242 3.772 203 H5' DC 25 H5' DC 25 -12.091 7.030 3.894 204 H5'' DC 25 H5'' DC 25 -10.769 6.122 4.635 205 H4' DC 25 H4' DC 25 -12.618 4.643 4.194 206 H3' DC 25 H3' DC 25 -10.098 4.197 2.620 207 HO3' DC 25 HO3' DC 25 -10.454 2.127 3.842 208 H2' DC 25 H2' DC 25 -11.161 3.062 1.005 209 H2'' DC 25 H2'' DC 25 -11.923 1.974 2.190 210 H1' DC 25 H1' DC 25 -13.835 3.267 2.420 211 H41 DC 25 H41 DC 25 -16.147 3.126 -3.414 212 H42 DC 25 H42 DC 25 -15.185 4.517 -3.875 213 H5 DC 25 H5 DC 25 -13.616 5.556 -2.441 214 H6 DC 25 H6 DC 25 -12.625 5.508 -0.209 Start of MODEL 18 1 H1 LYS 1 H1 LYS 1 -6.942 -9.714 4.129 2 H2 LYS 1 H2 LYS 1 -6.402 -9.740 5.671 3 H3 LYS 1 H3 LYS 1 -7.853 -10.395 5.291 4 HA LYS 1 HA LYS 1 -6.034 -12.032 5.687 5 HB2 LYS 1 HB2 LYS 1 -6.580 -13.457 3.750 6 HB3 LYS 1 HB3 LYS 1 -7.992 -12.785 4.557 7 HG2 LYS 1 HG2 LYS 1 -8.307 -11.134 2.800 8 HG3 LYS 1 HG3 LYS 1 -6.833 -11.626 1.982 9 HD2 LYS 1 HD2 LYS 1 -8.476 -12.691 0.724 10 HD3 LYS 1 HD3 LYS 1 -7.865 -13.970 1.771 11 HE2 LYS 1 HE2 LYS 1 -10.235 -14.185 1.797 12 HE3 LYS 1 HE3 LYS 1 -9.805 -13.464 3.353 13 HZ1 LYS 1 HZ1 LYS 1 -11.218 -11.844 2.830 14 HZ2 LYS 1 HZ2 LYS 1 -11.454 -12.401 1.309 15 HZ3 LYS 1 HZ3 LYS 1 -10.233 -11.330 1.636 16 H GLY 2 H GLY 2 -4.150 -10.382 5.730 17 HA2 GLY 2 HA2 GLY 2 -1.850 -10.922 4.925 18 HA3 GLY 2 HA3 GLY 2 -2.449 -10.869 3.296 19 H CYS 3 H CYS 3 -2.027 -9.092 2.185 20 HA CYS 3 HA CYS 3 -0.893 -6.719 3.345 21 HB2 CYS 3 HB2 CYS 3 -0.581 -7.570 0.895 22 HB3 CYS 3 HB3 CYS 3 -2.171 -6.880 0.621 23 H TRP 4 H TRP 4 -1.766 -4.716 3.464 24 HA TRP 4 HA TRP 4 -4.329 -4.370 4.664 25 HB2 TRP 4 HB2 TRP 4 -2.464 -2.909 5.157 26 HB3 TRP 4 HB3 TRP 4 -2.195 -2.599 3.480 27 HD1 TRP 4 HD1 TRP 4 -5.557 -2.096 5.404 28 HE1 TRP 4 HE1 TRP 4 -6.315 0.320 4.888 29 HE3 TRP 4 HE3 TRP 4 -1.429 -0.494 2.841 30 HZ2 TRP 4 HZ2 TRP 4 -5.354 2.498 3.394 31 HZ3 TRP 4 HZ3 TRP 4 -1.354 1.771 1.915 32 HH2 TRP 4 HH2 TRP 4 -3.332 3.280 2.077 33 H LYS 5 H LYS 5 -3.198 -3.203 1.471 34 HA LYS 5 HA LYS 5 -6.038 -2.900 0.579 35 HB2 LYS 5 HB2 LYS 5 -5.395 -1.139 -0.833 36 HB3 LYS 5 HB3 LYS 5 -4.644 -0.854 0.717 37 HG2 LYS 5 HG2 LYS 5 -2.872 -0.322 -0.606 38 HG3 LYS 5 HG3 LYS 5 -2.544 -2.013 -0.355 39 HD2 LYS 5 HD2 LYS 5 -2.166 -1.639 -2.630 40 HD3 LYS 5 HD3 LYS 5 -3.703 -2.458 -2.621 41 HE2 LYS 5 HE2 LYS 5 -3.546 0.579 -2.695 42 HE3 LYS 5 HE3 LYS 5 -3.167 -0.353 -4.130 43 HZ1 LYS 5 HZ1 LYS 5 -5.418 -1.449 -3.795 44 HZ2 LYS 5 HZ2 LYS 5 -5.382 0.074 -4.365 45 HZ3 LYS 5 HZ3 LYS 5 -5.766 -0.157 -2.794 46 H CYS 6 H CYS 6 -3.001 -4.447 -0.275 47 HA CYS 6 HA CYS 6 -3.729 -5.054 -2.935 48 HB2 CYS 6 HB2 CYS 6 -1.517 -6.355 -1.354 49 HB3 CYS 6 HB3 CYS 6 -1.630 -6.042 -3.087 50 H GLY 7 H GLY 7 -3.800 -6.996 -0.025 51 HA2 GLY 7 HA2 GLY 7 -4.935 -8.931 0.500 52 HA3 GLY 7 HA3 GLY 7 -5.609 -8.920 -1.146 53 H LYS 8 H LYS 8 -2.210 -9.176 -0.096 54 HA LYS 8 HA LYS 8 -2.025 -11.803 -1.541 55 HB2 LYS 8 HB2 LYS 8 -0.080 -9.512 -1.819 56 HB3 LYS 8 HB3 LYS 8 -0.118 -11.008 -2.760 57 HG2 LYS 8 HG2 LYS 8 -2.376 -10.325 -3.640 58 HG3 LYS 8 HG3 LYS 8 -2.148 -8.738 -2.895 59 HD2 LYS 8 HD2 LYS 8 -0.216 -9.904 -4.911 60 HD3 LYS 8 HD3 LYS 8 -1.665 -8.996 -5.351 61 HE2 LYS 8 HE2 LYS 8 0.510 -7.709 -5.397 62 HE3 LYS 8 HE3 LYS 8 -0.874 -6.977 -4.597 63 HZ1 LYS 8 HZ1 LYS 8 0.055 -7.643 -2.476 64 HZ2 LYS 8 HZ2 LYS 8 1.150 -6.715 -3.316 65 HZ3 LYS 8 HZ3 LYS 8 1.360 -8.332 -3.242 66 H GLU 9 H GLU 9 -1.631 -10.928 1.415 67 HA GLU 9 HA GLU 9 -0.158 -11.221 3.177 68 HB2 GLU 9 HB2 GLU 9 0.286 -13.757 1.592 69 HB3 GLU 9 HB3 GLU 9 0.707 -13.533 3.295 70 HG2 GLU 9 HG2 GLU 9 -1.519 -13.292 3.978 71 HG3 GLU 9 HG3 GLU 9 -2.121 -13.015 2.353 72 H GLY 10 H GLY 10 1.167 -9.610 1.058 73 HA2 GLY 10 HA2 GLY 10 3.871 -10.669 0.729 74 HA3 GLY 10 HA3 GLY 10 3.226 -9.158 0.086 75 H HIS 11 H HIS 11 2.358 -8.035 2.600 76 HA HIS 11 HA HIS 11 4.317 -8.059 4.614 77 HB2 HIS 11 HB2 HIS 11 5.127 -5.594 4.208 78 HB3 HIS 11 HB3 HIS 11 5.847 -6.873 3.259 79 HD1 HIS 11 HD1 HIS 11 6.323 -5.788 0.970 80 HD2 HIS 11 HD2 HIS 11 2.601 -4.744 2.646 81 HE1 HIS 11 HE1 HIS 11 5.089 -4.296 -0.727 82 H GLN 12 H GLN 12 3.977 -5.457 5.652 83 HA GLN 12 HA GLN 12 1.028 -5.122 5.974 84 HB2 GLN 12 HB2 GLN 12 2.746 -5.734 7.988 85 HB3 GLN 12 HB3 GLN 12 3.001 -3.997 7.940 86 HG2 GLN 12 HG2 GLN 12 1.162 -3.750 9.215 87 HG3 GLN 12 HG3 GLN 12 0.163 -4.316 7.888 88 HE21 GLN 12 HE21 GLN 12 0.039 -6.797 7.683 89 HE22 GLN 12 HE22 GLN 12 0.021 -7.694 9.207 90 H MET 13 H MET 13 0.476 -2.868 6.753 91 HA MET 13 HA MET 13 0.573 -1.216 4.516 92 HB2 MET 13 HB2 MET 13 0.377 -0.037 7.284 93 HB3 MET 13 HB3 MET 13 -0.414 0.413 5.741 94 HG2 MET 13 HG2 MET 13 -2.125 -0.899 6.019 95 HG3 MET 13 HG3 MET 13 -1.274 -2.145 6.819 96 HE1 MET 13 HE1 MET 13 -1.288 -1.288 10.543 97 HE2 MET 13 HE2 MET 13 -1.272 -2.597 9.359 98 HE3 MET 13 HE3 MET 13 -0.010 -1.348 9.329 99 H LYS 14 H LYS 14 2.855 -1.204 7.255 100 HA LYS 14 HA LYS 14 4.215 1.224 6.574 101 HB2 LYS 14 HB2 LYS 14 5.005 -1.264 8.155 102 HB3 LYS 14 HB3 LYS 14 6.050 0.131 8.032 103 HG2 LYS 14 HG2 LYS 14 3.210 0.129 9.149 104 HG3 LYS 14 HG3 LYS 14 4.649 0.048 10.142 105 HD2 LYS 14 HD2 LYS 14 5.219 2.287 9.789 106 HD3 LYS 14 HD3 LYS 14 4.355 2.429 8.290 107 HE2 LYS 14 HE2 LYS 14 3.089 2.239 11.057 108 HE3 LYS 14 HE3 LYS 14 3.284 3.701 10.076 109 HZ1 LYS 14 HZ1 LYS 14 1.117 2.980 9.618 110 HZ2 LYS 14 HZ2 LYS 14 1.524 1.413 9.518 111 HZ3 LYS 14 HZ3 LYS 14 1.974 2.508 8.340 112 H ASP 15 H ASP 15 4.440 -1.930 5.188 113 HA ASP 15 HA ASP 15 6.868 -1.136 3.643 114 HB2 ASP 15 HB2 ASP 15 5.870 -3.605 4.807 115 HB3 ASP 15 HB3 ASP 15 6.423 -3.766 3.118 116 H CYS 16 H CYS 16 3.478 -1.913 3.322 117 HA CYS 16 HA CYS 16 3.372 -1.984 0.462 118 HB2 CYS 16 HB2 CYS 16 1.770 -3.089 2.059 119 HB3 CYS 16 HB3 CYS 16 1.237 -1.609 2.551 120 H THR 17 H THR 17 1.997 0.371 2.685 121 HA THR 17 HA THR 17 1.201 2.440 2.490 122 HB THR 17 HB THR 17 2.656 4.210 1.863 123 HG1 THR 17 HG1 THR 17 4.778 2.929 1.001 124 HG21 THR 17 HG21 THR 17 4.470 1.943 2.721 125 HG22 THR 17 HG22 THR 17 3.336 2.767 3.802 126 HG23 THR 17 HG23 THR 17 4.659 3.688 3.054 127 H GLU 18 H GLU 18 0.492 0.574 0.030 128 HA GLU 18 HA GLU 18 0.767 2.439 -2.049 129 HB2 GLU 18 HB2 GLU 18 -0.530 -0.300 -2.003 130 HB3 GLU 18 HB3 GLU 18 -0.291 0.599 -3.494 131 HG2 GLU 18 HG2 GLU 18 1.862 -0.349 -1.654 132 HG3 GLU 18 HG3 GLU 18 1.415 -1.103 -3.180 133 H ARG 19 H ARG 19 -1.538 3.110 -0.096 134 HA ARG 19 HA ARG 19 -3.477 4.059 -0.073 135 HB2 ARG 19 HB2 ARG 19 -2.282 5.625 -1.683 136 HB3 ARG 19 HB3 ARG 19 -2.938 4.693 -3.015 137 HG2 ARG 19 HG2 ARG 19 -5.220 5.408 -1.494 138 HG3 ARG 19 HG3 ARG 19 -4.142 6.792 -1.380 139 HD2 ARG 19 HD2 ARG 19 -5.773 6.974 -3.265 140 HD3 ARG 19 HD3 ARG 19 -4.082 7.057 -3.774 141 HE ARG 19 HE ARG 19 -5.064 4.354 -3.879 142 HH11 ARG 19 HH11 ARG 19 -5.392 7.348 -5.699 143 HH12 ARG 19 HH12 ARG 19 -5.226 6.491 -7.235 144 HH21 ARG 19 HH21 ARG 19 -4.780 3.420 -5.915 145 HH22 ARG 19 HH22 ARG 19 -4.938 4.423 -7.342 146 H5' DT 20 H5' DT 20 9.784 1.689 2.723 147 H5'' DT 20 H5'' DT 20 8.843 2.939 3.540 148 H4' DT 20 H4' DT 20 10.464 4.017 2.227 149 H3' DT 20 H3' DT 20 7.655 4.490 1.593 150 H2' DT 20 H2' DT 20 7.995 4.019 -0.676 151 H2'' DT 20 H2'' DT 20 8.673 5.683 -0.675 152 H1' DT 20 H1' DT 20 10.897 4.837 -0.220 153 H3 DT 20 H3 DT 20 11.953 4.589 -4.615 154 H71 DT 20 H71 DT 20 9.318 0.035 -3.211 155 H72 DT 20 H72 DT 20 10.526 0.065 -4.509 156 H73 DT 20 H73 DT 20 8.913 0.714 -4.806 157 H6 DT 20 H6 DT 20 9.407 1.752 -1.657 158 HO5' DT 20 HO5' DT 20 7.453 1.392 2.830 159 H5' DA 21 H5' DA 21 8.061 8.573 1.386 160 H5'' DA 21 H5'' DA 21 6.959 9.245 2.600 161 H4' DA 21 H4' DA 21 5.797 9.370 0.561 162 H3' DA 21 H3' DA 21 4.926 6.986 2.175 163 H2' DA 21 H2' DA 21 4.022 5.952 0.501 164 H2'' DA 21 H2'' DA 21 3.127 7.380 -0.069 165 H1' DA 21 H1' DA 21 4.816 8.071 -1.505 166 H8 DA 21 H8 DA 21 3.716 4.730 -1.238 167 H61 DA 21 H61 DA 21 7.938 2.889 -5.451 168 H62 DA 21 H62 DA 21 6.518 2.359 -4.549 169 H2 DA 21 H2 DA 21 8.987 6.909 -4.252 170 H5' DC 22 H5' DC 22 0.405 10.801 0.254 171 H5'' DC 22 H5'' DC 22 0.664 11.069 1.969 172 H4' DC 22 H4' DC 22 -1.487 10.497 2.022 173 H3' DC 22 H3' DC 22 0.130 8.392 2.939 174 H2' DC 22 H2' DC 22 -0.425 6.563 1.688 175 H2'' DC 22 H2'' DC 22 -2.122 6.846 1.995 176 H1' DC 22 H1' DC 22 -2.417 7.503 -0.150 177 H41 DC 22 H41 DC 22 2.049 7.652 -4.701 178 H42 DC 22 H42 DC 22 2.508 6.087 -4.023 179 H5 DC 22 H5 DC 22 1.734 5.329 -1.881 180 H6 DC 22 H6 DC 22 0.214 5.815 -0.060 181 H5' DG 23 H5' DG 23 -3.318 6.904 4.266 182 H5'' DG 23 H5'' DG 23 -3.543 6.543 5.960 183 H4' DG 23 H4' DG 23 -3.299 4.668 4.021 184 H3' DG 23 H3' DG 23 -2.558 4.513 6.899 185 H2' DG 23 H2' DG 23 -1.276 2.692 6.685 186 H2'' DG 23 H2'' DG 23 -2.117 1.970 5.330 187 H1' DG 23 H1' DG 23 -0.664 2.929 3.858 188 H8 DG 23 H8 DG 23 0.797 1.837 6.333 189 H1 DG 23 H1 DG 23 4.450 6.975 5.323 190 H21 DG 23 H21 DG 23 3.177 8.466 4.021 191 H22 DG 23 H22 DG 23 1.436 8.286 4.181 192 H5' DC 24 H5' DC 24 -7.320 6.383 4.915 193 H5'' DC 24 H5'' DC 24 -7.538 4.672 4.586 194 H4' DC 24 H4' DC 24 -7.806 5.450 2.522 195 H3' DC 24 H3' DC 24 -5.147 4.373 2.886 196 H2' DC 24 H2' DC 24 -4.239 6.515 2.469 197 H2'' DC 24 H2'' DC 24 -4.180 5.773 0.834 198 H1' DC 24 H1' DC 24 -6.406 6.414 0.462 199 H41 DC 24 H41 DC 24 -3.452 12.235 -0.412 200 H42 DC 24 H42 DC 24 -4.139 11.820 -1.996 201 H5 DC 24 H5 DC 24 -5.558 9.926 -2.302 202 H6 DC 24 H6 DC 24 -6.388 7.889 -1.245 203 H5' DC 25 H5' DC 25 -10.406 3.518 0.115 204 H5'' DC 25 H5'' DC 25 -9.127 3.037 -1.006 205 H4' DC 25 H4' DC 25 -10.474 4.670 -2.107 206 H3' DC 25 H3' DC 25 -7.782 5.770 -1.202 207 HO3' DC 25 HO3' DC 25 -7.412 4.125 -2.651 208 H2' DC 25 H2' DC 25 -8.288 7.665 -2.533 209 H2'' DC 25 H2'' DC 25 -9.518 6.784 -3.477 210 H1' DC 25 H1' DC 25 -11.093 7.555 -2.032 211 H41 DC 25 H41 DC 25 -8.437 12.638 0.755 212 H42 DC 25 H42 DC 25 -7.825 11.627 2.062 213 H5 DC 25 H5 DC 25 -7.978 9.261 2.063 214 H6 DC 25 H6 DC 25 -8.846 7.310 0.867 Start of MODEL 19 1 H1 LYS 1 H1 LYS 1 -5.322 -9.123 6.931 2 H2 LYS 1 H2 LYS 1 -6.590 -10.027 7.397 3 H3 LYS 1 H3 LYS 1 -6.218 -9.889 5.800 4 HA LYS 1 HA LYS 1 -4.709 -11.279 7.900 5 HB2 LYS 1 HB2 LYS 1 -5.939 -12.349 5.331 6 HB3 LYS 1 HB3 LYS 1 -4.839 -13.237 6.374 7 HG2 LYS 1 HG2 LYS 1 -6.854 -14.053 7.060 8 HG3 LYS 1 HG3 LYS 1 -6.577 -12.801 8.271 9 HD2 LYS 1 HD2 LYS 1 -8.134 -11.290 7.050 10 HD3 LYS 1 HD3 LYS 1 -8.285 -12.484 5.753 11 HE2 LYS 1 HE2 LYS 1 -9.197 -14.103 7.513 12 HE3 LYS 1 HE3 LYS 1 -9.193 -12.755 8.647 13 HZ1 LYS 1 HZ1 LYS 1 -11.315 -12.669 7.779 14 HZ2 LYS 1 HZ2 LYS 1 -10.905 -13.154 6.284 15 HZ3 LYS 1 HZ3 LYS 1 -10.587 -11.607 6.743 16 H GLY 2 H GLY 2 -4.396 -10.884 4.284 17 HA2 GLY 2 HA2 GLY 2 -1.470 -10.837 4.505 18 HA3 GLY 2 HA3 GLY 2 -2.435 -10.684 3.049 19 H CYS 3 H CYS 3 -1.838 -8.758 2.126 20 HA CYS 3 HA CYS 3 -1.063 -6.368 3.408 21 HB2 CYS 3 HB2 CYS 3 -0.926 -7.164 0.912 22 HB3 CYS 3 HB3 CYS 3 -2.522 -6.437 0.779 23 H TRP 4 H TRP 4 -2.292 -4.357 2.915 24 HA TRP 4 HA TRP 4 -5.053 -4.245 4.046 25 HB2 TRP 4 HB2 TRP 4 -3.774 -2.530 4.985 26 HB3 TRP 4 HB3 TRP 4 -2.741 -2.428 3.601 27 HD1 TRP 4 HD1 TRP 4 -6.556 -1.602 3.771 28 HE1 TRP 4 HE1 TRP 4 -6.818 0.828 2.978 29 HE3 TRP 4 HE3 TRP 4 -1.627 -0.493 3.061 30 HZ2 TRP 4 HZ2 TRP 4 -5.060 2.938 2.004 31 HZ3 TRP 4 HZ3 TRP 4 -0.933 1.741 2.390 32 HH2 TRP 4 HH2 TRP 4 -2.619 3.528 1.943 33 H LYS 5 H LYS 5 -3.298 -3.065 1.144 34 HA LYS 5 HA LYS 5 -5.897 -2.976 -0.337 35 HB2 LYS 5 HB2 LYS 5 -5.135 -1.115 -1.531 36 HB3 LYS 5 HB3 LYS 5 -4.668 -0.831 0.135 37 HG2 LYS 5 HG2 LYS 5 -2.695 -0.237 -0.836 38 HG3 LYS 5 HG3 LYS 5 -2.371 -1.949 -0.659 39 HD2 LYS 5 HD2 LYS 5 -1.696 -1.463 -2.860 40 HD3 LYS 5 HD3 LYS 5 -3.265 -2.194 -3.112 41 HE2 LYS 5 HE2 LYS 5 -4.332 -0.018 -3.389 42 HE3 LYS 5 HE3 LYS 5 -2.887 0.802 -2.811 43 HZ1 LYS 5 HZ1 LYS 5 -2.599 1.026 -5.055 44 HZ2 LYS 5 HZ2 LYS 5 -3.335 -0.379 -5.463 45 HZ3 LYS 5 HZ3 LYS 5 -1.820 -0.395 -4.878 46 H CYS 6 H CYS 6 -2.672 -4.420 -0.525 47 HA CYS 6 HA CYS 6 -2.790 -4.938 -3.330 48 HB2 CYS 6 HB2 CYS 6 -1.156 -6.453 -1.255 49 HB3 CYS 6 HB3 CYS 6 -0.883 -6.295 -2.989 50 H GLY 7 H GLY 7 -3.662 -6.872 -0.530 51 HA2 GLY 7 HA2 GLY 7 -5.269 -8.434 -0.294 52 HA3 GLY 7 HA3 GLY 7 -5.494 -8.562 -2.059 53 H LYS 8 H LYS 8 -2.530 -8.972 -0.195 54 HA LYS 8 HA LYS 8 -2.220 -11.836 -0.945 55 HB2 LYS 8 HB2 LYS 8 -0.092 -9.784 -1.612 56 HB3 LYS 8 HB3 LYS 8 -0.222 -11.444 -2.180 57 HG2 LYS 8 HG2 LYS 8 -2.185 -10.820 -3.558 58 HG3 LYS 8 HG3 LYS 8 -2.044 -9.143 -3.032 59 HD2 LYS 8 HD2 LYS 8 0.255 -10.498 -4.423 60 HD3 LYS 8 HD3 LYS 8 -1.128 -9.829 -5.296 61 HE2 LYS 8 HE2 LYS 8 0.711 -8.254 -5.299 62 HE3 LYS 8 HE3 LYS 8 -0.715 -7.600 -4.512 63 HZ1 LYS 8 HZ1 LYS 8 1.396 -7.153 -3.311 64 HZ2 LYS 8 HZ2 LYS 8 1.635 -8.746 -3.094 65 HZ3 LYS 8 HZ3 LYS 8 0.372 -8.005 -2.363 66 H GLU 9 H GLU 9 -0.764 -12.915 0.469 67 HA GLU 9 HA GLU 9 0.115 -11.552 2.890 68 HB2 GLU 9 HB2 GLU 9 0.694 -14.310 1.788 69 HB3 GLU 9 HB3 GLU 9 1.232 -13.739 3.377 70 HG2 GLU 9 HG2 GLU 9 -1.163 -13.315 3.982 71 HG3 GLU 9 HG3 GLU 9 -1.637 -14.148 2.489 72 H GLY 10 H GLY 10 1.238 -10.059 0.819 73 HA2 GLY 10 HA2 GLY 10 4.074 -10.834 0.482 74 HA3 GLY 10 HA3 GLY 10 3.274 -9.399 -0.160 75 H HIS 11 H HIS 11 2.127 -8.320 2.199 76 HA HIS 11 HA HIS 11 4.120 -8.012 4.271 77 HB2 HIS 11 HB2 HIS 11 4.434 -5.540 3.789 78 HB3 HIS 11 HB3 HIS 11 5.278 -6.634 2.711 79 HD1 HIS 11 HD1 HIS 11 5.145 -5.713 0.307 80 HD2 HIS 11 HD2 HIS 11 1.876 -4.683 2.664 81 HE1 HIS 11 HE1 HIS 11 3.497 -4.537 -1.244 82 H GLN 12 H GLN 12 3.526 -5.776 5.438 83 HA GLN 12 HA GLN 12 0.557 -5.379 5.723 84 HB2 GLN 12 HB2 GLN 12 2.590 -5.996 7.680 85 HB3 GLN 12 HB3 GLN 12 2.261 -4.290 7.832 86 HG2 GLN 12 HG2 GLN 12 -0.190 -4.840 8.084 87 HG3 GLN 12 HG3 GLN 12 0.193 -6.549 7.803 88 HE21 GLN 12 HE21 GLN 12 0.747 -3.839 10.116 89 HE22 GLN 12 HE22 GLN 12 0.904 -4.926 11.491 90 H MET 13 H MET 13 0.051 -3.213 6.568 91 HA MET 13 HA MET 13 0.258 -1.323 4.545 92 HB2 MET 13 HB2 MET 13 -0.073 -0.952 7.550 93 HB3 MET 13 HB3 MET 13 -0.331 0.326 6.351 94 HG2 MET 13 HG2 MET 13 -2.128 -0.745 5.360 95 HG3 MET 13 HG3 MET 13 -1.733 -2.267 5.968 96 HE1 MET 13 HE1 MET 13 -1.572 -2.753 8.675 97 HE2 MET 13 HE2 MET 13 -3.217 -2.728 9.343 98 HE3 MET 13 HE3 MET 13 -2.912 -3.477 7.761 99 H LYS 14 H LYS 14 2.428 -1.580 7.356 100 HA LYS 14 HA LYS 14 3.954 0.757 6.815 101 HB2 LYS 14 HB2 LYS 14 4.547 -1.813 8.315 102 HB3 LYS 14 HB3 LYS 14 5.685 -0.489 8.252 103 HG2 LYS 14 HG2 LYS 14 2.809 -0.317 9.280 104 HG3 LYS 14 HG3 LYS 14 4.211 -0.509 10.311 105 HD2 LYS 14 HD2 LYS 14 4.864 1.677 10.150 106 HD3 LYS 14 HD3 LYS 14 4.227 1.937 8.537 107 HE2 LYS 14 HE2 LYS 14 2.470 1.514 10.973 108 HE3 LYS 14 HE3 LYS 14 3.014 3.121 10.480 109 HZ1 LYS 14 HZ1 LYS 14 1.767 2.978 8.516 110 HZ2 LYS 14 HZ2 LYS 14 0.757 2.348 9.648 111 HZ3 LYS 14 HZ3 LYS 14 1.528 1.337 8.660 112 H ASP 15 H ASP 15 4.133 -2.325 5.228 113 HA ASP 15 HA ASP 15 6.629 -1.433 3.830 114 HB2 ASP 15 HB2 ASP 15 5.539 -3.975 4.731 115 HB3 ASP 15 HB3 ASP 15 5.920 -4.003 3.000 116 H CYS 16 H CYS 16 3.203 -1.968 3.412 117 HA CYS 16 HA CYS 16 3.110 -2.052 0.566 118 HB2 CYS 16 HB2 CYS 16 1.348 -2.870 2.259 119 HB3 CYS 16 HB3 CYS 16 0.956 -1.309 2.569 120 H THR 17 H THR 17 1.917 0.425 2.783 121 HA THR 17 HA THR 17 1.198 2.538 2.410 122 HB THR 17 HB THR 17 3.311 2.884 3.322 123 HG1 THR 17 HG1 THR 17 2.703 4.591 1.202 124 HG21 THR 17 HG21 THR 17 5.263 3.608 1.855 125 HG22 THR 17 HG22 THR 17 4.466 2.696 0.555 126 HG23 THR 17 HG23 THR 17 4.962 1.871 2.037 127 H GLU 18 H GLU 18 0.443 0.947 0.117 128 HA GLU 18 HA GLU 18 0.757 2.796 -2.154 129 HB2 GLU 18 HB2 GLU 18 -0.472 0.068 -1.888 130 HB3 GLU 18 HB3 GLU 18 -0.344 0.927 -3.421 131 HG2 GLU 18 HG2 GLU 18 1.943 0.004 -1.713 132 HG3 GLU 18 HG3 GLU 18 1.374 -0.755 -3.182 133 H ARG 19 H ARG 19 -1.450 3.289 0.065 134 HA ARG 19 HA ARG 19 -3.378 4.471 0.227 135 HB2 ARG 19 HB2 ARG 19 -2.291 5.801 -1.699 136 HB3 ARG 19 HB3 ARG 19 -3.331 4.914 -2.769 137 HG2 ARG 19 HG2 ARG 19 -5.007 6.047 -0.721 138 HG3 ARG 19 HG3 ARG 19 -3.894 7.296 -1.246 139 HD2 ARG 19 HD2 ARG 19 -4.536 7.029 -3.574 140 HD3 ARG 19 HD3 ARG 19 -5.541 5.623 -3.185 141 HE ARG 19 HE ARG 19 -6.498 7.867 -1.709 142 HH11 ARG 19 HH11 ARG 19 -6.302 6.919 -5.116 143 HH12 ARG 19 HH12 ARG 19 -7.846 7.671 -5.458 144 HH21 ARG 19 HH21 ARG 19 -8.587 8.758 -2.379 145 HH22 ARG 19 HH22 ARG 19 -8.856 8.850 -4.083 146 H5' DT 20 H5' DT 20 9.985 6.642 4.281 147 H5'' DT 20 H5'' DT 20 9.057 7.013 2.838 148 H4' DT 20 H4' DT 20 10.265 4.954 2.510 149 H3' DT 20 H3' DT 20 7.361 5.104 2.294 150 H2' DT 20 H2' DT 20 7.030 3.377 3.795 151 H2'' DT 20 H2'' DT 20 7.444 2.342 2.393 152 H1' DT 20 H1' DT 20 9.766 2.287 3.012 153 H3 DT 20 H3 DT 20 8.869 -1.360 5.622 154 H71 DT 20 H71 DT 20 8.588 2.164 9.163 155 H72 DT 20 H72 DT 20 6.993 1.425 8.917 156 H73 DT 20 H73 DT 20 7.309 3.067 8.316 157 H6 DT 20 H6 DT 20 8.202 3.366 6.199 158 HO5' DT 20 HO5' DT 20 7.394 7.176 4.111 159 H5' DA 21 H5' DA 21 8.147 7.743 -1.216 160 H5'' DA 21 H5'' DA 21 7.760 7.806 0.504 161 H4' DA 21 H4' DA 21 6.094 9.022 -0.607 162 H3' DA 21 H3' DA 21 5.327 6.427 0.545 163 H2' DA 21 H2' DA 21 3.332 6.063 -0.602 164 H2'' DA 21 H2'' DA 21 3.166 7.710 -1.110 165 H1' DA 21 H1' DA 21 4.045 6.880 -3.102 166 H8 DA 21 H8 DA 21 4.211 4.288 -0.866 167 H61 DA 21 H61 DA 21 8.832 1.570 -4.112 168 H62 DA 21 H62 DA 21 7.774 1.309 -2.739 169 H2 DA 21 H2 DA 21 8.201 5.468 -5.771 170 H5' DC 22 H5' DC 22 0.808 10.049 -0.357 171 H5'' DC 22 H5'' DC 22 1.319 10.864 1.110 172 H4' DC 22 H4' DC 22 -0.647 10.410 1.939 173 H3' DC 22 H3' DC 22 0.791 8.226 2.821 174 H2' DC 22 H2' DC 22 0.084 6.407 1.637 175 H2'' DC 22 H2'' DC 22 -1.556 6.703 2.200 176 H1' DC 22 H1' DC 22 -2.184 7.302 0.117 177 H41 DC 22 H41 DC 22 1.512 7.203 -5.113 178 H42 DC 22 H42 DC 22 2.144 5.715 -4.406 179 H5 DC 22 H5 DC 22 1.622 5.007 -2.230 180 H6 DC 22 H6 DC 22 0.447 5.564 -0.173 181 H5' DG 23 H5' DG 23 -2.620 6.947 4.371 182 H5'' DG 23 H5'' DG 23 -3.012 6.755 6.069 183 H4' DG 23 H4' DG 23 -2.875 4.694 4.472 184 H3' DG 23 H3' DG 23 -1.608 4.684 7.195 185 H2' DG 23 H2' DG 23 -0.596 2.677 6.794 186 H2'' DG 23 H2'' DG 23 -1.711 2.124 5.538 187 H1' DG 23 H1' DG 23 -0.333 2.998 3.925 188 H8 DG 23 H8 DG 23 1.321 1.704 6.095 189 H1 DG 23 H1 DG 23 5.131 6.675 4.738 190 H21 DG 23 H21 DG 23 3.855 8.317 3.804 191 H22 DG 23 H22 DG 23 2.115 8.210 4.058 192 H5' DC 24 H5' DC 24 -7.063 4.101 5.666 193 H5'' DC 24 H5'' DC 24 -5.619 3.112 5.306 194 H4' DC 24 H4' DC 24 -4.971 4.465 3.518 195 H3' DC 24 H3' DC 24 -7.065 6.496 4.320 196 H2' DC 24 H2' DC 24 -6.740 7.223 2.001 197 H2'' DC 24 H2'' DC 24 -5.278 6.222 1.841 198 H1' DC 24 H1' DC 24 -6.618 4.537 1.124 199 H41 DC 24 H41 DC 24 -12.692 7.021 1.120 200 H42 DC 24 H42 DC 24 -12.190 7.157 -0.549 201 H5 DC 24 H5 DC 24 -9.925 6.640 -1.227 202 H6 DC 24 H6 DC 24 -7.807 5.689 -0.448 203 H5' DC 25 H5' DC 25 -6.186 10.978 4.076 204 H5'' DC 25 H5'' DC 25 -7.653 10.424 4.896 205 H4' DC 25 H4' DC 25 -8.455 11.535 3.038 206 H3' DC 25 H3' DC 25 -8.557 8.599 2.614 207 HO3' DC 25 HO3' DC 25 -10.661 9.131 2.090 208 H2' DC 25 H2' DC 25 -7.619 8.767 0.531 209 H2'' DC 25 H2'' DC 25 -9.206 9.433 0.043 210 H1' DC 25 H1' DC 25 -8.448 11.693 0.419 211 H41 DC 25 H41 DC 25 -5.188 10.970 -4.992 212 H42 DC 25 H42 DC 25 -3.730 10.621 -4.087 213 H5 DC 25 H5 DC 25 -3.736 10.170 -1.750 214 H6 DC 25 H6 DC 25 -5.081 10.236 0.303
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