NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
652733 | 6wqj | 30748 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H PCA 1 H PGL 1 -5.580 11.025 3.244 2 HA PCA 1 HA PGL 1 -5.061 8.946 4.628 3 HB2 PCA 1 HB1 PGL 1 -5.706 9.207 6.797 4 HB3 PCA 1 HB2 PGL 1 -7.400 9.028 6.266 5 HG2 PCA 1 HG1 PGL 1 -6.073 11.430 7.165 6 HG3 PCA 1 HG2 PGL 1 -7.759 11.248 6.570 7 H LYS 2 H LYS 2 -7.621 10.312 2.977 8 HA LYS 2 HA LYS 2 -9.360 8.060 2.942 9 HB2 LYS 2 HB2 LYS 2 -9.256 10.472 1.126 10 HB3 LYS 2 HB1 LYS 2 -10.564 9.300 1.208 11 HG2 LYS 2 HG2 LYS 2 -11.007 9.932 3.526 12 HG3 LYS 2 HG1 LYS 2 -9.682 11.089 3.468 13 HD2 LYS 2 HD2 LYS 2 -11.770 12.265 3.176 14 HD3 LYS 2 HD1 LYS 2 -10.880 12.298 1.659 15 HE2 LYS 2 HE2 LYS 2 -13.253 11.856 1.291 16 HE3 LYS 2 HE1 LYS 2 -12.273 10.481 0.792 17 HZ1 LYS 2 HZ1 LYS 2 -12.868 9.339 2.822 18 HZ2 LYS 2 HZ2 LYS 2 -14.258 9.826 2.049 19 HZ3 LYS 2 HZ3 LYS 2 -13.691 10.681 3.399 20 H GLU 3 H GLU 3 -7.029 9.473 0.713 21 HA GLU 3 HA GLU 3 -7.316 7.406 -1.211 22 HB2 GLU 3 HB2 GLU 3 -5.063 9.386 -0.836 23 HB3 GLU 3 HB1 GLU 3 -5.206 8.299 -2.208 24 HG2 GLU 3 HG2 GLU 3 -7.356 9.378 -2.785 25 HG3 GLU 3 HG1 GLU 3 -7.103 10.515 -1.464 26 H THR 4 H THR 4 -5.455 7.849 1.566 27 HA THR 4 HA THR 4 -3.482 5.884 1.302 28 HB THR 4 HB THR 4 -4.886 6.569 3.850 29 HG1 THR 4 HG1 THR 4 -2.971 8.294 3.633 30 HG21 THR 4 HG21 THR 4 -3.118 4.880 3.998 31 HG22 THR 4 HG22 THR 4 -2.569 6.367 4.775 32 HG23 THR 4 HG23 THR 4 -1.998 5.950 3.165 33 H GLU 5 H GLU 5 -6.798 5.769 2.513 34 HA GLU 5 HA GLU 5 -6.848 3.071 3.285 35 HB2 GLU 5 HB2 GLU 5 -8.540 4.619 4.055 36 HB3 GLU 5 HB1 GLU 5 -9.061 4.926 2.408 37 HG2 GLU 5 HG2 GLU 5 -9.878 2.657 2.210 38 HG3 GLU 5 HG1 GLU 5 -9.276 2.283 3.823 39 H ILE 6 H ILE 6 -7.862 4.662 0.295 40 HA ILE 6 HA ILE 6 -8.796 2.419 -1.128 41 HB ILE 6 HB ILE 6 -7.339 4.783 -2.337 42 HG12 ILE 6 HG12 ILE 6 -10.289 4.530 -1.757 43 HG13 ILE 6 HG11 ILE 6 -9.165 5.458 -0.768 44 HG21 ILE 6 HG21 ILE 6 -8.762 4.331 -4.297 45 HG22 ILE 6 HG22 ILE 6 -9.452 2.937 -3.467 46 HG23 ILE 6 HG23 ILE 6 -7.742 2.947 -3.897 47 HD11 ILE 6 HD11 ILE 6 -8.646 6.835 -2.711 48 HD12 ILE 6 HD12 ILE 6 -10.352 6.927 -2.247 49 HD13 ILE 6 HD13 ILE 6 -9.858 5.957 -3.645 50 H CYS 7 H CYS 7 -5.685 4.009 -1.213 51 HA CYS 7 HA CYS 7 -4.265 2.441 -2.960 52 HB2 CYS 7 HB2 CYS 7 -3.537 4.600 -2.012 53 HB3 CYS 7 HB1 CYS 7 -3.236 3.810 -0.474 54 H ARG 8 H ARG 8 -4.614 1.929 0.561 55 HA ARG 8 HA ARG 8 -3.027 -0.461 0.412 56 HB2 ARG 8 HB2 ARG 8 -2.957 0.966 2.446 57 HB3 ARG 8 HB1 ARG 8 -4.647 0.612 2.745 58 HG2 ARG 8 HG2 ARG 8 -2.612 -1.602 2.641 59 HG3 ARG 8 HG1 ARG 8 -2.825 -0.644 4.100 60 HD2 ARG 8 HD2 ARG 8 -5.180 -1.335 4.220 61 HD3 ARG 8 HD1 ARG 8 -5.007 -2.206 2.703 62 HE ARG 8 HE ARG 8 -3.716 -3.816 3.761 63 HH11 ARG 8 HH11 ARG 8 -4.889 -1.384 6.076 64 HH12 ARG 8 HH12 ARG 8 -4.659 -2.350 7.444 65 HH21 ARG 8 HH21 ARG 8 -3.363 -5.162 5.717 66 HH22 ARG 8 HH22 ARG 8 -3.780 -4.534 7.230 67 H GLN 9 H GLN 9 -6.461 0.309 0.568 68 HA GLN 9 HA GLN 9 -7.280 -2.306 1.112 69 HB2 GLN 9 HB2 GLN 9 -8.734 -0.382 1.539 70 HB3 GLN 9 HB1 GLN 9 -8.871 -0.090 -0.186 71 HG2 GLN 9 HG2 GLN 9 -10.108 -2.100 -0.507 72 HG3 GLN 9 HG1 GLN 9 -9.779 -2.632 1.141 73 HE21 GLN 9 1HE2 GLN 9 -10.904 -1.737 2.819 74 HE22 GLN 9 2HE2 GLN 9 -12.314 -0.780 2.619 75 H TRP 10 H TRP 10 -6.528 -0.715 -1.905 76 HA TRP 10 HA TRP 10 -7.522 -2.610 -3.701 77 HB2 TRP 10 HB2 TRP 10 -6.422 -0.471 -4.394 78 HB3 TRP 10 HB1 TRP 10 -4.871 -1.128 -3.880 79 HD1 TRP 10 HD TRP 10 -7.433 -1.352 -6.670 80 HE1 TRP 10 HE1 TRP 10 -6.439 -2.673 -8.638 81 HE3 TRP 10 3HE TRP 10 -3.118 -2.972 -4.483 82 HZ2 TRP 10 HZ2 TRP 10 -4.127 -4.183 -9.199 83 HZ3 TRP 10 HZ3 TRP 10 -1.572 -4.352 -5.802 84 HH2 TRP 10 HH TRP 10 -2.065 -4.943 -8.104 85 H CYS 11 H CYS 11 -4.383 -2.450 -2.107 86 HA CYS 11 HA CYS 11 -3.484 -4.979 -2.933 87 HB2 CYS 11 HB2 CYS 11 -2.635 -3.098 -0.772 88 HB3 CYS 11 HB1 CYS 11 -1.898 -4.688 -0.931 89 H GLN 12 H GLN 12 -5.440 -3.972 -0.255 90 HA GLN 12 HA GLN 12 -5.192 -6.303 1.304 91 HB2 GLN 12 HB2 GLN 12 -6.060 -4.179 2.176 92 HB3 GLN 12 HB1 GLN 12 -7.443 -4.309 1.105 93 HG2 GLN 12 HG2 GLN 12 -7.951 -4.836 3.446 94 HG3 GLN 12 HG1 GLN 12 -8.306 -6.164 2.341 95 HE21 GLN 12 1HE2 GLN 12 -7.139 -8.026 2.516 96 HE22 GLN 12 2HE2 GLN 12 -6.137 -8.397 3.876 97 H VAL 13 H VAL 13 -7.147 -5.471 -1.461 98 HA VAL 13 HA VAL 13 -8.701 -7.901 -1.295 99 HB VAL 13 HB VAL 13 -8.605 -5.754 -3.446 100 HG11 VAL 13 HG11 VAL 13 -10.550 -8.049 -3.143 101 HG12 VAL 13 HG12 VAL 13 -9.310 -7.913 -4.387 102 HG13 VAL 13 3HG1 VAL 13 -10.646 -6.762 -4.346 103 HG21 VAL 13 HG21 VAL 13 -10.794 -5.099 -2.554 104 HG22 VAL 13 HG22 VAL 13 -9.516 -4.947 -1.347 105 HG23 VAL 13 HG23 VAL 13 -10.633 -6.311 -1.284 106 H MET 14 H MET 14 -6.163 -6.538 -3.361 107 HA MET 14 HA MET 14 -6.105 -8.796 -5.083 108 HB2 MET 14 HB2 MET 14 -5.379 -6.472 -5.712 109 HB3 MET 14 HB1 MET 14 -3.920 -6.743 -4.769 110 HG2 MET 14 HG2 MET 14 -3.502 -7.132 -7.124 111 HG3 MET 14 HG1 MET 14 -3.341 -8.635 -6.210 112 HE1 MET 14 HE1 MET 14 -3.670 -8.546 -9.401 113 HE2 MET 14 HE2 MET 14 -4.830 -9.850 -9.650 114 HE3 MET 14 3HE MET 14 -3.520 -10.048 -8.487 115 H LYS 15 H LYS 15 -4.086 -7.856 -2.308 116 HA LYS 15 HA LYS 15 -3.110 -10.593 -2.189 117 HB2 LYS 15 HB2 LYS 15 -1.349 -8.127 -2.040 118 HB3 LYS 15 HB1 LYS 15 -0.839 -9.730 -1.536 119 HG2 LYS 15 HG2 LYS 15 -1.684 -8.982 -4.334 120 HG3 LYS 15 HG1 LYS 15 -0.015 -9.124 -3.776 121 HD2 LYS 15 HD2 LYS 15 -0.346 -11.481 -3.290 122 HD3 LYS 15 HD1 LYS 15 -2.050 -11.357 -3.718 123 HE2 LYS 15 HE2 LYS 15 -1.439 -10.796 -6.007 124 HE3 LYS 15 HE1 LYS 15 0.269 -10.911 -5.588 125 HZ1 LYS 15 HZ1 LYS 15 -1.679 -13.140 -5.383 126 HZ2 LYS 15 HZ2 LYS 15 -0.026 -13.236 -5.093 127 HZ3 LYS 15 HZ3 LYS 15 -0.590 -12.933 -6.645 128 HA PRO 16 HA PRO 16 -4.761 -9.097 1.777 129 HB2 PRO 16 HB2 PRO 16 -5.872 -11.746 2.103 130 HB3 PRO 16 HB1 PRO 16 -6.721 -10.213 1.892 131 HG2 PRO 16 HG2 PRO 16 -6.710 -12.191 0.006 132 HG3 PRO 16 HG1 PRO 16 -6.890 -10.472 -0.381 133 HD2 PRO 16 HD2 PRO 16 -4.461 -12.204 -0.545 134 HD3 PRO 16 HD1 PRO 16 -5.057 -10.965 -1.675 135 H GLN 17 H GLN 17 -3.283 -9.036 3.277 136 HA GLN 17 HA GLN 17 -1.690 -9.548 4.767 137 HB2 GLN 17 HB2 GLN 17 -3.701 -11.726 5.210 138 HB3 GLN 17 HB1 GLN 17 -2.278 -11.595 6.225 139 HG2 GLN 17 HG2 GLN 17 -4.305 -10.584 7.222 140 HG3 GLN 17 HG1 GLN 17 -2.984 -9.442 7.028 141 HE21 GLN 17 1HE2 GLN 17 -3.218 -7.761 5.622 142 HE22 GLN 17 2HE2 GLN 17 -4.737 -7.292 4.943 143 H GLY 18 H GLY 18 -0.124 -9.860 3.167 144 HA2 GLY 18 HA2 GLY 18 0.748 -12.670 2.924 145 HA3 GLY 18 HA1 GLY 18 1.136 -11.414 1.755 146 H GLY 19 H GLY 19 3.302 -11.580 1.888 147 HA2 GLY 19 HA2 GLY 19 4.460 -10.604 4.422 148 HA3 GLY 19 HA1 GLY 19 5.241 -11.872 3.473 149 H GLU 20 H GLU 20 5.923 -11.394 1.360 150 HA GLU 20 HA GLU 20 7.239 -8.926 1.067 151 HB2 GLU 20 HB2 GLU 20 8.013 -11.051 0.057 152 HB3 GLU 20 HB1 GLU 20 6.608 -11.059 -0.993 153 HG2 GLU 20 HG2 GLU 20 8.669 -10.351 -2.125 154 HG3 GLU 20 HG1 GLU 20 7.412 -9.116 -2.154 155 H GLU 21 H GLU 21 4.171 -10.157 0.107 156 HA GLU 21 HA GLU 21 3.302 -8.378 -1.795 157 HB2 GLU 21 HB2 GLU 21 1.758 -9.675 0.457 158 HB3 GLU 21 HB1 GLU 21 1.013 -8.828 -0.881 159 HG2 GLU 21 HG2 GLU 21 0.872 -11.212 -1.228 160 HG3 GLU 21 HG1 GLU 21 1.932 -10.495 -2.432 161 H GLN 22 H GLN 22 3.328 -8.121 1.721 162 HA GLN 22 HA GLN 22 1.898 -5.659 1.871 163 HB2 GLN 22 HB2 GLN 22 3.773 -6.872 3.902 164 HB3 GLN 22 HB1 GLN 22 2.580 -5.617 4.201 165 HG2 GLN 22 HG2 GLN 22 2.005 -8.456 3.396 166 HG3 GLN 22 HG1 GLN 22 1.846 -7.769 5.009 167 HE21 GLN 22 1HE2 GLN 22 0.673 -5.244 4.110 168 HE22 GLN 22 2HE2 GLN 22 -0.914 -5.623 3.603 169 H ARG 23 H ARG 23 5.258 -6.623 1.986 170 HA ARG 23 HA ARG 23 6.484 -4.178 2.561 171 HB2 ARG 23 HB2 ARG 23 7.553 -6.346 0.754 172 HB3 ARG 23 HB1 ARG 23 8.498 -5.119 1.581 173 HG2 ARG 23 HG2 ARG 23 7.909 -6.078 3.724 174 HG3 ARG 23 HG1 ARG 23 6.895 -7.278 2.922 175 HD2 ARG 23 HD2 ARG 23 8.943 -8.038 1.681 176 HD3 ARG 23 HD1 ARG 23 9.875 -6.960 2.710 177 HE ARG 23 HE ARG 23 8.614 -8.336 4.536 178 HH11 ARG 23 HH11 ARG 23 10.102 -9.572 1.561 179 HH12 ARG 23 HH12 ARG 23 10.615 -11.036 2.261 180 HH21 ARG 23 HH21 ARG 23 9.283 -10.385 5.476 181 HH22 ARG 23 HH22 ARG 23 10.139 -11.510 4.525 182 H ARG 24 H ARG 24 5.914 -5.680 -0.595 183 HA ARG 24 HA ARG 24 6.835 -3.524 -2.148 184 HB2 ARG 24 HB2 ARG 24 4.770 -5.584 -2.874 185 HB3 ARG 24 HB1 ARG 24 5.610 -4.538 -4.007 186 HG2 ARG 24 HG2 ARG 24 7.730 -5.582 -3.357 187 HG3 ARG 24 HG1 ARG 24 6.843 -6.659 -2.278 188 HD2 ARG 24 HD2 ARG 24 6.567 -6.465 -5.267 189 HD3 ARG 24 HD1 ARG 24 7.294 -7.784 -4.351 190 HE ARG 24 HE ARG 24 4.507 -7.173 -3.793 191 HH11 ARG 24 HH11 ARG 24 6.782 -9.195 -5.559 192 HH12 ARG 24 HH12 ARG 24 5.695 -10.489 -5.770 193 HH21 ARG 24 HH21 ARG 24 2.992 -8.846 -4.134 194 HH22 ARG 24 HH22 ARG 24 3.432 -10.286 -4.927 195 H CYS 25 H CYS 25 3.526 -4.459 -1.241 196 HA CYS 25 HA CYS 25 2.261 -2.378 -2.553 197 HB2 CYS 25 HB2 CYS 25 1.461 -4.171 -0.335 198 HB3 CYS 25 HB1 CYS 25 0.460 -2.766 -0.690 199 H GLN 26 H GLN 26 3.370 -2.462 0.821 200 HA GLN 26 HA GLN 26 2.302 0.081 1.389 201 HB2 GLN 26 HB2 GLN 26 4.428 -1.553 2.767 202 HB3 GLN 26 HB1 GLN 26 3.855 -0.013 3.388 203 HG2 GLN 26 HG2 GLN 26 1.590 -0.919 3.564 204 HG3 GLN 26 HG1 GLN 26 2.151 -2.454 2.911 205 HE21 GLN 26 1HE2 GLN 26 2.207 -0.322 5.629 206 HE22 GLN 26 2HE2 GLN 26 2.766 -1.461 6.791 207 H GLN 27 H GLN 27 5.490 -0.985 0.330 208 HA GLN 27 HA GLN 27 6.769 1.511 0.501 209 HB2 GLN 27 HB2 GLN 27 7.935 -0.655 0.227 210 HB3 GLN 27 HB1 GLN 27 7.317 -0.757 -1.415 211 HG2 GLN 27 HG2 GLN 27 8.506 1.334 -1.943 212 HG3 GLN 27 HG1 GLN 27 9.199 1.305 -0.327 213 HE21 GLN 27 1HE2 GLN 27 10.473 1.181 -2.919 214 HE22 GLN 27 2HE2 GLN 27 11.421 -0.267 -2.916 215 H GLU 28 H GLU 28 5.234 -0.127 -2.310 216 HA GLU 28 HA GLU 28 5.577 1.851 -4.193 217 HB2 GLU 28 HB2 GLU 28 4.854 -0.681 -4.160 218 HB3 GLU 28 HB1 GLU 28 3.243 -0.007 -4.076 219 HG2 GLU 28 HG2 GLU 28 5.175 0.793 -6.149 220 HG3 GLU 28 HG1 GLU 28 4.242 -0.696 -6.303 221 H CYS 29 H CYS 29 3.036 1.269 -1.803 222 HA CYS 29 HA CYS 29 1.231 3.227 -2.714 223 HB2 CYS 29 HB2 CYS 29 0.649 1.377 -1.131 224 HB3 CYS 29 HB1 CYS 29 1.566 2.211 0.116 225 H GLU 30 H GLU 30 3.697 3.311 -0.104 226 HA GLU 30 HA GLU 30 3.258 6.002 0.543 227 HB2 GLU 30 HB2 GLU 30 5.634 4.215 0.999 228 HB3 GLU 30 HB1 GLU 30 5.525 5.851 1.632 229 HG2 GLU 30 HG2 GLU 30 3.460 5.189 2.837 230 HG3 GLU 30 HG1 GLU 30 3.711 3.537 2.274 231 H GLU 31 H GLU 31 5.167 4.497 -1.895 232 HA GLU 31 HA GLU 31 6.838 6.651 -2.590 233 HB2 GLU 31 HB2 GLU 31 7.154 4.297 -3.279 234 HB3 GLU 31 HB1 GLU 31 5.730 4.414 -4.284 235 HG2 GLU 31 HG2 GLU 31 6.841 6.032 -5.706 236 HG3 GLU 31 HG1 GLU 31 8.267 5.981 -4.664 237 H ARG 32 H ARG 32 3.583 5.740 -3.538 238 HA ARG 32 HA ARG 32 3.267 7.838 -5.513 239 HB2 ARG 32 HB2 ARG 32 1.117 6.330 -4.048 240 HB3 ARG 32 HB1 ARG 32 0.937 7.234 -5.530 241 HG2 ARG 32 HG2 ARG 32 2.222 5.547 -6.713 242 HG3 ARG 32 HG1 ARG 32 2.463 4.662 -5.194 243 HD2 ARG 32 HD2 ARG 32 -0.007 4.554 -4.938 244 HD3 ARG 32 HD1 ARG 32 -0.166 5.269 -6.537 245 HE ARG 32 HE ARG 32 1.435 2.930 -6.538 246 HH11 ARG 32 HH11 ARG 32 -1.959 4.056 -6.510 247 HH12 ARG 32 HH12 ARG 32 -2.573 2.616 -7.171 248 HH21 ARG 32 HH21 ARG 32 0.552 1.005 -7.369 249 HH22 ARG 32 HH22 ARG 32 -1.118 0.829 -7.737 250 H LEU 33 H LEU 33 1.994 7.112 -2.346 251 HA LEU 33 HA LEU 33 0.287 9.365 -2.138 252 HB2 LEU 33 HB2 LEU 33 -0.176 7.170 -1.253 253 HB3 LEU 33 HB1 LEU 33 1.180 7.308 -0.164 254 HG LEU 33 HG LEU 33 -0.007 9.226 0.914 255 HD11 LEU 33 HD11 LEU 33 -1.530 9.779 -0.911 256 HD12 LEU 33 HD12 LEU 33 -2.422 9.393 0.560 257 HD13 LEU 33 HD13 LEU 33 -2.316 8.210 -0.743 258 HD21 LEU 33 HD21 LEU 33 0.075 7.016 1.870 259 HD22 LEU 33 HD22 LEU 33 -1.317 6.530 0.902 260 HD23 LEU 33 HD23 LEU 33 -1.498 7.760 2.155 261 H ARG 34 H ARG 34 3.321 8.454 -0.544 262 HA ARG 34 HA ARG 34 4.674 9.417 0.914 263 HB2 ARG 34 HB2 ARG 34 3.695 12.037 -0.274 264 HB3 ARG 34 HB1 ARG 34 5.107 11.861 0.757 265 HG2 ARG 34 HG2 ARG 34 4.751 10.606 -1.957 266 HG3 ARG 34 HG1 ARG 34 5.722 12.036 -1.599 267 HD2 ARG 34 HD2 ARG 34 7.205 10.735 -0.210 268 HD3 ARG 34 HD1 ARG 34 6.179 9.312 -0.376 269 HE ARG 34 HE ARG 34 7.002 10.280 -2.883 270 HH11 ARG 34 HH11 ARG 34 8.188 8.442 -0.098 271 HH12 ARG 34 HH12 ARG 34 9.301 7.524 -0.983 272 HH21 ARG 34 HH21 ARG 34 8.495 8.980 -4.118 273 HH22 ARG 34 HH22 ARG 34 9.468 7.825 -3.325 274 H ASP 35 H ASP 35 3.743 8.650 2.661 275 HA ASP 35 HA ASP 35 1.991 10.482 4.134 276 HB2 ASP 35 HB2 ASP 35 0.750 8.468 3.459 277 HB3 ASP 35 HB1 ASP 35 1.995 7.451 4.176 Start of MODEL 2 1 H PCA 1 H PGL 1 -5.277 9.853 5.370 2 HA PCA 1 HA PGL 1 -4.606 10.485 3.000 3 HB2 PCA 1 HB1 PGL 1 -2.405 10.038 2.620 4 HB3 PCA 1 HB2 PGL 1 -2.829 8.307 2.549 5 HG2 PCA 1 HG1 PGL 1 -1.335 9.630 4.602 6 HG3 PCA 1 HG2 PGL 1 -1.951 7.942 4.611 7 H LYS 2 H LYS 2 -6.648 9.812 2.537 8 HA LYS 2 HA LYS 2 -7.210 7.049 2.647 9 HB2 LYS 2 HB2 LYS 2 -8.921 9.417 2.066 10 HB3 LYS 2 HB1 LYS 2 -9.496 7.783 1.754 11 HG2 LYS 2 HG2 LYS 2 -9.049 7.183 4.081 12 HG3 LYS 2 HG1 LYS 2 -8.506 8.828 4.394 13 HD2 LYS 2 HD2 LYS 2 -10.711 9.681 3.933 14 HD3 LYS 2 HD1 LYS 2 -11.265 8.076 3.446 15 HE2 LYS 2 HE2 LYS 2 -10.205 8.734 6.187 16 HE3 LYS 2 HE1 LYS 2 -11.915 8.742 5.783 17 HZ1 LYS 2 HZ1 LYS 2 -10.160 6.329 5.508 18 HZ2 LYS 2 HZ2 LYS 2 -11.827 6.402 5.324 19 HZ3 LYS 2 HZ3 LYS 2 -11.141 6.657 6.827 20 H GLU 3 H GLU 3 -5.962 9.012 0.223 21 HA GLU 3 HA GLU 3 -6.863 7.390 -1.966 22 HB2 GLU 3 HB2 GLU 3 -4.306 8.992 -1.731 23 HB3 GLU 3 HB1 GLU 3 -4.924 8.305 -3.223 24 HG2 GLU 3 HG2 GLU 3 -6.189 10.494 -1.590 25 HG3 GLU 3 HG1 GLU 3 -5.356 10.675 -3.126 26 H THR 4 H THR 4 -4.244 7.416 0.167 27 HA THR 4 HA THR 4 -2.780 5.186 -0.746 28 HB THR 4 HB THR 4 -2.973 6.185 2.060 29 HG1 THR 4 HG1 THR 4 -1.711 7.351 -0.233 30 HG21 THR 4 HG21 THR 4 -1.515 4.248 1.657 31 HG22 THR 4 HG22 THR 4 -0.567 5.668 2.094 32 HG23 THR 4 HG23 THR 4 -0.656 5.151 0.410 33 H GLU 5 H GLU 5 -5.408 5.683 1.500 34 HA GLU 5 HA GLU 5 -5.648 3.152 2.648 35 HB2 GLU 5 HB2 GLU 5 -6.803 5.180 3.419 36 HB3 GLU 5 HB1 GLU 5 -7.787 5.164 1.966 37 HG2 GLU 5 HG2 GLU 5 -8.785 3.055 2.701 38 HG3 GLU 5 HG1 GLU 5 -7.811 3.130 4.174 39 H ILE 6 H ILE 6 -7.107 4.519 -0.292 40 HA ILE 6 HA ILE 6 -8.547 2.268 -1.186 41 HB ILE 6 HB ILE 6 -7.147 4.403 -2.822 42 HG12 ILE 6 HG12 ILE 6 -10.036 4.291 -1.956 43 HG13 ILE 6 HG11 ILE 6 -8.799 5.282 -1.187 44 HG21 ILE 6 HG21 ILE 6 -9.338 2.489 -3.622 45 HG22 ILE 6 HG22 ILE 6 -7.683 2.535 -4.234 46 HG23 ILE 6 HG23 ILE 6 -8.789 3.862 -4.579 47 HD11 ILE 6 HD11 ILE 6 -8.447 6.461 -3.252 48 HD12 ILE 6 HD12 ILE 6 -10.140 6.588 -2.745 49 HD13 ILE 6 HD13 ILE 6 -9.674 5.484 -4.051 50 H CYS 7 H CYS 7 -5.407 3.486 -2.171 51 HA CYS 7 HA CYS 7 -4.386 1.463 -3.734 52 HB2 CYS 7 HB2 CYS 7 -3.148 3.467 -3.538 53 HB3 CYS 7 HB1 CYS 7 -3.101 3.359 -1.788 54 H ARG 8 H ARG 8 -4.099 1.603 -0.176 55 HA ARG 8 HA ARG 8 -2.834 -0.899 -0.012 56 HB2 ARG 8 HB2 ARG 8 -2.615 0.722 1.825 57 HB3 ARG 8 HB1 ARG 8 -4.337 0.629 2.143 58 HG2 ARG 8 HG2 ARG 8 -2.645 -1.844 2.355 59 HG3 ARG 8 HG1 ARG 8 -2.655 -0.670 3.667 60 HD2 ARG 8 HD2 ARG 8 -4.934 -1.021 4.110 61 HD3 ARG 8 HD1 ARG 8 -5.214 -1.784 2.546 62 HE ARG 8 HE ARG 8 -3.582 -3.520 3.579 63 HH11 ARG 8 HH11 ARG 8 -6.198 -1.843 5.290 64 HH12 ARG 8 HH12 ARG 8 -6.632 -3.179 6.241 65 HH21 ARG 8 HH21 ARG 8 -4.173 -5.376 4.905 66 HH22 ARG 8 HH22 ARG 8 -5.443 -5.223 6.032 67 H GLN 9 H GLN 9 -6.247 0.041 0.260 68 HA GLN 9 HA GLN 9 -7.188 -2.505 0.981 69 HB2 GLN 9 HB2 GLN 9 -8.479 -0.377 1.189 70 HB3 GLN 9 HB1 GLN 9 -8.672 -0.360 -0.554 71 HG2 GLN 9 HG2 GLN 9 -9.980 -2.380 -0.474 72 HG3 GLN 9 HG1 GLN 9 -9.691 -2.536 1.258 73 HE21 GLN 9 1HE2 GLN 9 -10.741 -1.145 2.670 74 HE22 GLN 9 2HE2 GLN 9 -12.107 -0.211 2.183 75 H TRP 10 H TRP 10 -6.459 -1.093 -2.111 76 HA TRP 10 HA TRP 10 -7.450 -3.154 -3.718 77 HB2 TRP 10 HB2 TRP 10 -5.566 -0.935 -4.054 78 HB3 TRP 10 HB1 TRP 10 -5.331 -2.237 -5.200 79 HD1 TRP 10 HD TRP 10 -7.842 0.438 -4.160 80 HE1 TRP 10 HE1 TRP 10 -9.617 0.669 -6.019 81 HE3 TRP 10 3HE TRP 10 -6.487 -3.520 -7.073 82 HZ2 TRP 10 HZ2 TRP 10 -10.339 -0.660 -8.385 83 HZ3 TRP 10 HZ3 TRP 10 -7.776 -3.969 -9.116 84 HH2 TRP 10 HH TRP 10 -9.657 -2.571 -9.756 85 H CYS 11 H CYS 11 -4.130 -2.702 -2.530 86 HA CYS 11 HA CYS 11 -3.233 -5.228 -3.418 87 HB2 CYS 11 HB2 CYS 11 -2.186 -3.199 -1.504 88 HB3 CYS 11 HB1 CYS 11 -1.455 -4.798 -1.529 89 H GLN 12 H GLN 12 -4.817 -4.227 -0.516 90 HA GLN 12 HA GLN 12 -4.485 -6.348 1.190 91 HB2 GLN 12 HB2 GLN 12 -5.615 -4.310 1.777 92 HB3 GLN 12 HB1 GLN 12 -6.877 -4.632 0.604 93 HG2 GLN 12 HG2 GLN 12 -7.534 -6.605 1.945 94 HG3 GLN 12 HG1 GLN 12 -6.355 -6.107 3.164 95 HE21 GLN 12 1HE2 GLN 12 -9.283 -6.287 3.238 96 HE22 GLN 12 2HE2 GLN 12 -9.826 -4.731 3.724 97 H VAL 13 H VAL 13 -6.866 -5.882 -1.394 98 HA VAL 13 HA VAL 13 -7.982 -8.523 -1.017 99 HB VAL 13 HB VAL 13 -8.637 -6.410 -3.092 100 HG11 VAL 13 HG11 VAL 13 -9.283 -8.635 -3.861 101 HG12 VAL 13 HG12 VAL 13 -10.707 -7.670 -3.470 102 HG13 VAL 13 3HG1 VAL 13 -10.152 -8.914 -2.351 103 HG21 VAL 13 HG21 VAL 13 -9.999 -7.119 -0.497 104 HG22 VAL 13 HG22 VAL 13 -10.634 -6.008 -1.706 105 HG23 VAL 13 HG23 VAL 13 -9.133 -5.625 -0.862 106 H MET 14 H MET 14 -6.174 -6.800 -3.522 107 HA MET 14 HA MET 14 -6.247 -8.825 -5.475 108 HB2 MET 14 HB2 MET 14 -5.873 -6.474 -6.004 109 HB3 MET 14 HB1 MET 14 -4.339 -6.507 -5.155 110 HG2 MET 14 HG2 MET 14 -4.025 -6.580 -7.564 111 HG3 MET 14 HG1 MET 14 -3.449 -8.064 -6.808 112 HE1 MET 14 HE1 MET 14 -4.022 -7.722 -9.951 113 HE2 MET 14 HE2 MET 14 -4.790 -9.274 -10.291 114 HE3 MET 14 3HE MET 14 -3.398 -9.195 -9.212 115 H LYS 15 H LYS 15 -4.069 -8.387 -2.770 116 HA LYS 15 HA LYS 15 -2.374 -10.484 -3.908 117 HB2 LYS 15 HB2 LYS 15 -1.654 -8.235 -2.040 118 HB3 LYS 15 HB1 LYS 15 -0.574 -9.577 -2.391 119 HG2 LYS 15 HG2 LYS 15 -1.678 -7.665 -4.442 120 HG3 LYS 15 HG1 LYS 15 -0.064 -7.576 -3.725 121 HD2 LYS 15 HD2 LYS 15 0.461 -9.798 -4.628 122 HD3 LYS 15 HD1 LYS 15 -1.158 -9.907 -5.287 123 HE2 LYS 15 HE2 LYS 15 -0.745 -8.117 -6.798 124 HE3 LYS 15 HE1 LYS 15 0.833 -7.799 -6.065 125 HZ1 LYS 15 HZ1 LYS 15 1.595 -9.902 -6.771 126 HZ2 LYS 15 HZ2 LYS 15 0.988 -9.133 -8.132 127 HZ3 LYS 15 HZ3 LYS 15 0.097 -10.362 -7.375 128 HA PRO 16 HA PRO 16 -3.638 -12.695 -0.219 129 HB2 PRO 16 HB2 PRO 16 -4.534 -14.897 -1.481 130 HB3 PRO 16 HB1 PRO 16 -5.506 -13.432 -1.323 131 HG2 PRO 16 HG2 PRO 16 -4.310 -14.583 -3.725 132 HG3 PRO 16 HG1 PRO 16 -5.495 -13.275 -3.595 133 HD2 PRO 16 HD2 PRO 16 -2.572 -13.118 -3.922 134 HD3 PRO 16 HD1 PRO 16 -3.810 -11.866 -4.183 135 H GLN 17 H GLN 17 -2.300 -13.921 0.938 136 HA GLN 17 HA GLN 17 -0.978 -15.587 1.697 137 HB2 GLN 17 HB2 GLN 17 -1.187 -16.746 -1.057 138 HB3 GLN 17 HB1 GLN 17 -0.585 -17.601 0.358 139 HG2 GLN 17 HG2 GLN 17 -2.767 -17.452 1.399 140 HG3 GLN 17 HG1 GLN 17 -3.359 -16.478 0.057 141 HE21 GLN 17 1HE2 GLN 17 -1.951 -18.153 -1.946 142 HE22 GLN 17 2HE2 GLN 17 -2.877 -19.598 -2.037 143 H GLY 18 H GLY 18 0.139 -13.724 -0.927 144 HA2 GLY 18 HA2 GLY 18 2.844 -14.800 -0.760 145 HA3 GLY 18 HA1 GLY 18 2.276 -13.544 -1.857 146 H GLY 19 H GLY 19 3.923 -14.199 1.022 147 HA2 GLY 19 HA2 GLY 19 3.463 -11.848 2.508 148 HA3 GLY 19 HA1 GLY 19 4.888 -12.868 2.644 149 H GLU 20 H GLU 20 5.677 -12.519 -0.067 150 HA GLU 20 HA GLU 20 7.325 -10.242 0.117 151 HB2 GLU 20 HB2 GLU 20 6.536 -11.784 -2.373 152 HB3 GLU 20 HB1 GLU 20 7.872 -10.658 -2.258 153 HG2 GLU 20 HG2 GLU 20 8.681 -12.931 -2.226 154 HG3 GLU 20 HG1 GLU 20 8.985 -12.168 -0.667 155 H GLU 21 H GLU 21 4.391 -10.932 -1.620 156 HA GLU 21 HA GLU 21 4.115 -8.510 -3.020 157 HB2 GLU 21 HB2 GLU 21 1.921 -10.328 -2.045 158 HB3 GLU 21 HB1 GLU 21 1.838 -9.178 -3.371 159 HG2 GLU 21 HG2 GLU 21 3.528 -11.672 -3.290 160 HG3 GLU 21 HG1 GLU 21 2.019 -11.473 -4.175 161 H GLN 22 H GLN 22 2.998 -9.641 0.105 162 HA GLN 22 HA GLN 22 1.330 -7.543 0.866 163 HB2 GLN 22 HB2 GLN 22 3.125 -9.237 2.604 164 HB3 GLN 22 HB1 GLN 22 1.859 -8.187 3.209 165 HG2 GLN 22 HG2 GLN 22 1.504 -10.611 1.464 166 HG3 GLN 22 HG1 GLN 22 1.114 -10.474 3.179 167 HE21 GLN 22 1HE2 GLN 22 -0.636 -9.236 3.791 168 HE22 GLN 22 2HE2 GLN 22 -1.884 -8.815 2.674 169 H ARG 23 H ARG 23 4.759 -8.007 1.680 170 HA ARG 23 HA ARG 23 5.024 -5.505 2.893 171 HB2 ARG 23 HB2 ARG 23 6.501 -7.380 3.411 172 HB3 ARG 23 HB1 ARG 23 7.132 -7.353 1.769 173 HG2 ARG 23 HG2 ARG 23 8.009 -5.136 2.126 174 HG3 ARG 23 HG1 ARG 23 7.361 -5.137 3.767 175 HD2 ARG 23 HD2 ARG 23 8.825 -6.957 4.384 176 HD3 ARG 23 HD1 ARG 23 9.412 -7.096 2.725 177 HE ARG 23 HE ARG 23 9.725 -4.501 3.877 178 HH11 ARG 23 HH11 ARG 23 11.261 -7.687 3.666 179 HH12 ARG 23 HH12 ARG 23 12.842 -7.067 3.739 180 HH21 ARG 23 HH21 ARG 23 11.935 -3.670 3.981 181 HH22 ARG 23 HH22 ARG 23 13.236 -4.779 3.907 182 H ARG 24 H ARG 24 5.646 -6.657 -0.412 183 HA ARG 24 HA ARG 24 7.009 -4.435 -1.388 184 HB2 ARG 24 HB2 ARG 24 6.544 -6.643 -2.599 185 HB3 ARG 24 HB1 ARG 24 4.985 -5.948 -3.017 186 HG2 ARG 24 HG2 ARG 24 6.263 -3.984 -3.985 187 HG3 ARG 24 HG1 ARG 24 7.707 -4.984 -3.842 188 HD2 ARG 24 HD2 ARG 24 6.922 -5.253 -6.036 189 HD3 ARG 24 HD1 ARG 24 6.468 -6.721 -5.176 190 HE ARG 24 HE ARG 24 4.607 -4.491 -5.492 191 HH11 ARG 24 HH11 ARG 24 5.339 -7.940 -5.822 192 HH12 ARG 24 HH12 ARG 24 3.865 -8.367 -6.509 193 HH21 ARG 24 HH21 ARG 24 2.546 -5.053 -6.490 194 HH22 ARG 24 HH22 ARG 24 2.271 -6.639 -7.021 195 H CYS 25 H CYS 25 3.537 -5.167 -1.517 196 HA CYS 25 HA CYS 25 2.667 -2.826 -2.673 197 HB2 CYS 25 HB2 CYS 25 1.368 -4.861 -0.956 198 HB3 CYS 25 HB1 CYS 25 0.514 -3.353 -1.264 199 H GLN 26 H GLN 26 3.217 -3.467 0.766 200 HA GLN 26 HA GLN 26 2.104 -1.039 1.663 201 HB2 GLN 26 HB2 GLN 26 2.519 -2.895 3.191 202 HB3 GLN 26 HB1 GLN 26 4.245 -2.782 2.892 203 HG2 GLN 26 HG2 GLN 26 4.286 -0.568 3.902 204 HG3 GLN 26 HG1 GLN 26 2.552 -0.669 4.203 205 HE21 GLN 26 1HE2 GLN 26 4.832 -0.395 6.005 206 HE22 GLN 26 2HE2 GLN 26 4.684 -1.673 7.156 207 H GLN 27 H GLN 27 5.401 -1.997 0.889 208 HA GLN 27 HA GLN 27 6.598 0.456 1.545 209 HB2 GLN 27 HB2 GLN 27 7.850 -1.611 1.446 210 HB3 GLN 27 HB1 GLN 27 7.527 -1.760 -0.272 211 HG2 GLN 27 HG2 GLN 27 8.850 0.230 -0.704 212 HG3 GLN 27 HG1 GLN 27 9.128 0.425 1.026 213 HE21 GLN 27 1HE2 GLN 27 10.984 0.037 -1.149 214 HE22 GLN 27 2HE2 GLN 27 11.936 -1.343 -0.749 215 H GLU 28 H GLU 28 5.371 -0.797 -1.560 216 HA GLU 28 HA GLU 28 6.340 1.501 -2.948 217 HB2 GLU 28 HB2 GLU 28 5.235 0.638 -4.937 218 HB3 GLU 28 HB1 GLU 28 6.157 -0.622 -4.136 219 HG2 GLU 28 HG2 GLU 28 4.118 -1.533 -3.207 220 HG3 GLU 28 HG1 GLU 28 3.174 -0.264 -3.993 221 H CYS 29 H CYS 29 3.361 0.696 -1.355 222 HA CYS 29 HA CYS 29 1.911 2.779 -2.626 223 HB2 CYS 29 HB2 CYS 29 0.878 0.762 -1.484 224 HB3 CYS 29 HB1 CYS 29 1.272 1.513 0.055 225 H GLU 30 H GLU 30 3.878 2.512 0.291 226 HA GLU 30 HA GLU 30 3.512 5.133 1.259 227 HB2 GLU 30 HB2 GLU 30 5.873 3.254 1.369 228 HB3 GLU 30 HB1 GLU 30 5.899 4.835 2.133 229 HG2 GLU 30 HG2 GLU 30 3.927 2.653 2.764 230 HG3 GLU 30 HG1 GLU 30 5.399 2.988 3.676 231 H GLU 31 H GLU 31 5.768 3.748 -1.032 232 HA GLU 31 HA GLU 31 7.270 5.997 -1.716 233 HB2 GLU 31 HB2 GLU 31 7.888 3.710 -2.289 234 HB3 GLU 31 HB1 GLU 31 6.484 3.575 -3.327 235 HG2 GLU 31 HG2 GLU 31 7.423 5.166 -4.868 236 HG3 GLU 31 HG1 GLU 31 8.798 5.433 -3.797 237 H ARG 32 H ARG 32 4.238 4.793 -2.972 238 HA ARG 32 HA ARG 32 3.881 6.592 -5.101 239 HB2 ARG 32 HB2 ARG 32 2.680 4.463 -4.842 240 HB3 ARG 32 HB1 ARG 32 1.837 5.107 -3.447 241 HG2 ARG 32 HG2 ARG 32 0.401 5.133 -5.387 242 HG3 ARG 32 HG1 ARG 32 0.770 6.786 -4.886 243 HD2 ARG 32 HD2 ARG 32 0.888 6.511 -7.317 244 HD3 ARG 32 HD1 ARG 32 2.451 6.956 -6.632 245 HE ARG 32 HE ARG 32 2.150 4.151 -6.819 246 HH11 ARG 32 HH11 ARG 32 2.892 7.015 -8.750 247 HH12 ARG 32 HH12 ARG 32 3.725 6.156 -9.963 248 HH21 ARG 32 HH21 ARG 32 3.357 2.977 -8.434 249 HH22 ARG 32 HH22 ARG 32 4.008 3.782 -9.781 250 H LEU 33 H LEU 33 2.895 6.686 -1.722 251 HA LEU 33 HA LEU 33 1.352 9.077 -1.965 252 HB2 LEU 33 HB2 LEU 33 0.822 7.493 -0.239 253 HB3 LEU 33 HB1 LEU 33 2.430 7.623 0.438 254 HG LEU 33 HG LEU 33 1.946 9.965 1.080 255 HD11 LEU 33 HD11 LEU 33 -0.344 10.793 1.045 256 HD12 LEU 33 HD12 LEU 33 -0.856 9.361 0.156 257 HD13 LEU 33 HD13 LEU 33 0.261 10.509 -0.587 258 HD21 LEU 33 HD21 LEU 33 1.645 8.158 2.671 259 HD22 LEU 33 HD22 LEU 33 -0.011 7.924 2.108 260 HD23 LEU 33 HD23 LEU 33 0.441 9.422 2.921 261 H ARG 34 H ARG 34 4.588 8.370 -0.818 262 HA ARG 34 HA ARG 34 5.119 10.998 0.123 263 HB2 ARG 34 HB2 ARG 34 7.055 8.809 -0.621 264 HB3 ARG 34 HB1 ARG 34 7.452 10.255 0.299 265 HG2 ARG 34 HG2 ARG 34 5.994 9.559 2.083 266 HG3 ARG 34 HG1 ARG 34 5.478 8.157 1.144 267 HD2 ARG 34 HD2 ARG 34 7.882 7.446 1.116 268 HD3 ARG 34 HD1 ARG 34 8.192 8.727 2.293 269 HE ARG 34 HE ARG 34 6.061 7.234 3.206 270 HH11 ARG 34 HH11 ARG 34 9.526 6.879 2.705 271 HH12 ARG 34 HH12 ARG 34 9.716 5.603 3.826 272 HH21 ARG 34 HH21 ARG 34 6.286 5.418 4.702 273 HH22 ARG 34 HH22 ARG 34 7.819 4.758 5.006 274 H ASP 35 H ASP 35 5.445 12.705 -0.999 275 HA ASP 35 HA ASP 35 5.846 12.728 -3.816 276 HB2 ASP 35 HB2 ASP 35 6.104 14.965 -1.784 277 HB3 ASP 35 HB1 ASP 35 6.131 15.186 -3.528 Start of MODEL 3 1 H PCA 1 H PGL 1 -7.068 11.888 1.130 2 HA PCA 1 HA PGL 1 -6.212 10.198 2.794 3 HB2 PCA 1 HB1 PGL 1 -7.112 10.523 4.858 4 HB3 PCA 1 HB2 PGL 1 -8.639 9.824 4.257 5 HG2 PCA 1 HG1 PGL 1 -8.055 12.604 4.861 6 HG3 PCA 1 HG2 PGL 1 -9.592 11.890 4.262 7 H LYS 2 H LYS 2 -8.826 10.564 0.701 8 HA LYS 2 HA LYS 2 -9.852 7.926 0.843 9 HB2 LYS 2 HB2 LYS 2 -10.020 9.961 -1.386 10 HB3 LYS 2 HB1 LYS 2 -10.935 8.469 -1.306 11 HG2 LYS 2 HG2 LYS 2 -11.992 9.253 0.776 12 HG3 LYS 2 HG1 LYS 2 -11.123 10.778 0.613 13 HD2 LYS 2 HD2 LYS 2 -12.231 11.150 -1.552 14 HD3 LYS 2 HD1 LYS 2 -13.121 9.641 -1.340 15 HE2 LYS 2 HE2 LYS 2 -14.549 11.471 -0.691 16 HE3 LYS 2 HE1 LYS 2 -14.090 10.561 0.745 17 HZ1 LYS 2 HZ1 LYS 2 -12.855 13.108 -0.139 18 HZ2 LYS 2 HZ2 LYS 2 -12.434 12.249 1.245 19 HZ3 LYS 2 HZ3 LYS 2 -13.962 12.933 1.120 20 H GLU 3 H GLU 3 -7.229 9.457 -0.776 21 HA GLU 3 HA GLU 3 -6.680 7.361 -2.606 22 HB2 GLU 3 HB2 GLU 3 -4.825 9.470 -1.502 23 HB3 GLU 3 HB1 GLU 3 -4.488 8.443 -2.887 24 HG2 GLU 3 HG2 GLU 3 -6.341 9.428 -4.094 25 HG3 GLU 3 HG1 GLU 3 -6.724 10.443 -2.707 26 H THR 4 H THR 4 -6.022 7.924 0.645 27 HA THR 4 HA THR 4 -3.961 5.971 1.015 28 HB THR 4 HB THR 4 -5.859 7.048 3.066 29 HG1 THR 4 HG1 THR 4 -4.087 8.742 3.224 30 HG21 THR 4 HG21 THR 4 -2.939 6.243 3.211 31 HG22 THR 4 HG22 THR 4 -4.297 5.302 3.821 32 HG23 THR 4 HG23 THR 4 -3.896 6.851 4.563 33 H GLU 5 H GLU 5 -7.448 6.213 1.447 34 HA GLU 5 HA GLU 5 -8.080 3.798 2.645 35 HB2 GLU 5 HB2 GLU 5 -9.586 5.722 2.320 36 HB3 GLU 5 HB1 GLU 5 -9.635 5.374 0.601 37 HG2 GLU 5 HG2 GLU 5 -11.627 4.521 1.522 38 HG3 GLU 5 HG1 GLU 5 -10.586 3.138 1.193 39 H ILE 6 H ILE 6 -8.116 4.653 -0.826 40 HA ILE 6 HA ILE 6 -8.678 2.000 -1.642 41 HB ILE 6 HB ILE 6 -8.055 2.741 -3.948 42 HG12 ILE 6 HG12 ILE 6 -7.675 5.442 -2.632 43 HG13 ILE 6 HG11 ILE 6 -6.379 4.449 -3.281 44 HG21 ILE 6 HG21 ILE 6 -9.970 4.258 -4.207 45 HG22 ILE 6 HG22 ILE 6 -10.067 4.405 -2.448 46 HG23 ILE 6 HG23 ILE 6 -10.320 2.838 -3.228 47 HD11 ILE 6 HD11 ILE 6 -8.628 5.696 -4.838 48 HD12 ILE 6 HD12 ILE 6 -7.361 4.671 -5.514 49 HD13 ILE 6 HD13 ILE 6 -6.948 6.233 -4.804 50 H CYS 7 H CYS 7 -5.720 3.776 -1.205 51 HA CYS 7 HA CYS 7 -3.949 2.136 -2.578 52 HB2 CYS 7 HB2 CYS 7 -3.505 4.401 -1.519 53 HB3 CYS 7 HB1 CYS 7 -3.385 3.572 0.022 54 H ARG 8 H ARG 8 -5.158 1.898 0.754 55 HA ARG 8 HA ARG 8 -3.671 -0.519 1.155 56 HB2 ARG 8 HB2 ARG 8 -4.107 0.937 3.085 57 HB3 ARG 8 HB1 ARG 8 -5.837 0.668 2.903 58 HG2 ARG 8 HG2 ARG 8 -4.925 -0.706 4.703 59 HG3 ARG 8 HG1 ARG 8 -5.522 -1.716 3.383 60 HD2 ARG 8 HD2 ARG 8 -3.239 -1.965 2.536 61 HD3 ARG 8 HD1 ARG 8 -2.632 -0.949 3.837 62 HE ARG 8 HE ARG 8 -3.788 -3.638 4.115 63 HH11 ARG 8 HH11 ARG 8 -1.874 -0.970 5.488 64 HH12 ARG 8 HH12 ARG 8 -1.119 -1.939 6.664 65 HH21 ARG 8 HH21 ARG 8 -2.738 -4.932 5.761 66 HH22 ARG 8 HH22 ARG 8 -1.607 -4.215 6.834 67 H GLN 9 H GLN 9 -7.125 0.295 0.716 68 HA GLN 9 HA GLN 9 -8.171 -2.243 1.115 69 HB2 GLN 9 HB2 GLN 9 -9.541 -0.180 0.993 70 HB3 GLN 9 HB1 GLN 9 -9.257 -0.121 -0.738 71 HG2 GLN 9 HG2 GLN 9 -10.397 -2.281 -0.995 72 HG3 GLN 9 HG1 GLN 9 -10.713 -2.312 0.735 73 HE21 GLN 9 1HE2 GLN 9 -12.923 -2.351 0.449 74 HE22 GLN 9 2HE2 GLN 9 -13.823 -0.993 -0.107 75 H TRP 10 H TRP 10 -6.888 -0.800 -1.831 76 HA TRP 10 HA TRP 10 -7.827 -2.671 -3.652 77 HB2 TRP 10 HB2 TRP 10 -6.636 -0.416 -4.058 78 HB3 TRP 10 HB1 TRP 10 -5.143 -1.319 -3.902 79 HD1 TRP 10 HD TRP 10 -8.237 -1.050 -6.132 80 HE1 TRP 10 HE1 TRP 10 -7.673 -2.014 -8.448 81 HE3 TRP 10 3HE TRP 10 -3.594 -2.884 -5.115 82 HZ2 TRP 10 HZ2 TRP 10 -5.519 -3.372 -9.683 83 HZ3 TRP 10 HZ3 TRP 10 -2.341 -3.997 -6.915 84 HH2 TRP 10 HH TRP 10 -3.288 -4.236 -9.144 85 H CYS 11 H CYS 11 -4.709 -2.583 -1.955 86 HA CYS 11 HA CYS 11 -3.919 -5.154 -2.876 87 HB2 CYS 11 HB2 CYS 11 -2.831 -3.249 -0.850 88 HB3 CYS 11 HB1 CYS 11 -2.190 -4.884 -0.972 89 H GLN 12 H GLN 12 -5.502 -3.978 0.017 90 HA GLN 12 HA GLN 12 -5.248 -6.203 1.655 91 HB2 GLN 12 HB2 GLN 12 -6.055 -4.003 2.389 92 HB3 GLN 12 HB1 GLN 12 -7.537 -4.249 1.481 93 HG2 GLN 12 HG2 GLN 12 -8.131 -6.114 2.916 94 HG3 GLN 12 HG1 GLN 12 -6.630 -5.918 3.818 95 HE21 GLN 12 1HE2 GLN 12 -7.707 -5.533 5.724 96 HE22 GLN 12 2HE2 GLN 12 -8.536 -4.056 6.036 97 H VAL 13 H VAL 13 -7.659 -5.386 -0.803 98 HA VAL 13 HA VAL 13 -9.165 -7.820 -0.445 99 HB VAL 13 HB VAL 13 -9.360 -5.620 -2.538 100 HG11 VAL 13 HG11 VAL 13 -11.261 -7.925 -2.066 101 HG12 VAL 13 HG12 VAL 13 -10.228 -7.711 -3.476 102 HG13 VAL 13 3HG1 VAL 13 -11.536 -6.570 -3.161 103 HG21 VAL 13 HG21 VAL 13 -11.390 -4.977 -1.315 104 HG22 VAL 13 HG22 VAL 13 -9.950 -4.896 -0.299 105 HG23 VAL 13 HG23 VAL 13 -11.070 -6.248 -0.136 106 H MET 14 H MET 14 -6.626 -6.659 -2.496 107 HA MET 14 HA MET 14 -6.747 -8.585 -4.560 108 HB2 MET 14 HB2 MET 14 -5.475 -6.495 -4.734 109 HB3 MET 14 HB1 MET 14 -4.417 -7.038 -3.445 110 HG2 MET 14 HG2 MET 14 -3.573 -8.816 -4.866 111 HG3 MET 14 HG1 MET 14 -4.654 -8.299 -6.163 112 HE1 MET 14 HE1 MET 14 -1.446 -8.607 -6.436 113 HE2 MET 14 HE2 MET 14 -1.110 -7.186 -7.430 114 HE3 MET 14 3HE MET 14 -2.530 -8.182 -7.759 115 H LYS 15 H LYS 15 -4.630 -8.416 -1.691 116 HA LYS 15 HA LYS 15 -4.741 -11.285 -1.437 117 HB2 LYS 15 HB2 LYS 15 -2.132 -9.783 -1.771 118 HB3 LYS 15 HB1 LYS 15 -2.222 -11.377 -1.054 119 HG2 LYS 15 HG2 LYS 15 -2.980 -10.645 -3.888 120 HG3 LYS 15 HG1 LYS 15 -1.520 -11.492 -3.382 121 HD2 LYS 15 HD2 LYS 15 -4.353 -12.522 -3.036 122 HD3 LYS 15 HD1 LYS 15 -3.245 -13.010 -4.306 123 HE2 LYS 15 HE2 LYS 15 -2.726 -13.378 -1.354 124 HE3 LYS 15 HE1 LYS 15 -3.402 -14.612 -2.401 125 HZ1 LYS 15 HZ1 LYS 15 -0.700 -13.378 -2.741 126 HZ2 LYS 15 HZ2 LYS 15 -1.349 -14.609 -3.695 127 HZ3 LYS 15 HZ3 LYS 15 -1.019 -14.887 -2.084 128 HA PRO 16 HA PRO 16 -5.092 -9.304 2.603 129 HB2 PRO 16 HB2 PRO 16 -6.632 -11.667 3.306 130 HB3 PRO 16 HB1 PRO 16 -7.171 -9.988 3.238 131 HG2 PRO 16 HG2 PRO 16 -8.016 -11.897 1.485 132 HG3 PRO 16 HG1 PRO 16 -7.906 -10.178 1.076 133 HD2 PRO 16 HD2 PRO 16 -6.027 -12.405 0.407 134 HD3 PRO 16 HD1 PRO 16 -6.559 -11.024 -0.580 135 H GLN 17 H GLN 17 -3.420 -9.583 3.896 136 HA GLN 17 HA GLN 17 -1.908 -10.435 5.256 137 HB2 GLN 17 HB2 GLN 17 -3.486 -13.004 5.041 138 HB3 GLN 17 HB1 GLN 17 -2.176 -12.720 6.175 139 HG2 GLN 17 HG2 GLN 17 -3.467 -10.937 7.227 140 HG3 GLN 17 HG1 GLN 17 -4.779 -11.217 6.081 141 HE21 GLN 17 1HE2 GLN 17 -6.056 -13.061 6.294 142 HE22 GLN 17 2HE2 GLN 17 -6.000 -14.042 7.704 143 H GLY 18 H GLY 18 -0.321 -12.419 5.425 144 HA2 GLY 18 HA2 GLY 18 0.775 -14.065 3.889 145 HA3 GLY 18 HA1 GLY 18 0.725 -12.763 2.699 146 H GLY 19 H GLY 19 2.930 -12.565 2.465 147 HA2 GLY 19 HA2 GLY 19 4.258 -11.263 4.717 148 HA3 GLY 19 HA1 GLY 19 5.021 -12.680 4.011 149 H GLU 20 H GLU 20 5.365 -12.548 1.600 150 HA GLU 20 HA GLU 20 7.084 -10.359 1.166 151 HB2 GLU 20 HB2 GLU 20 7.353 -12.686 0.243 152 HB3 GLU 20 HB1 GLU 20 6.096 -12.297 -0.923 153 HG2 GLU 20 HG2 GLU 20 8.328 -12.053 -1.875 154 HG3 GLU 20 HG1 GLU 20 7.464 -10.513 -1.836 155 H GLU 21 H GLU 21 3.911 -11.146 -0.180 156 HA GLU 21 HA GLU 21 3.756 -9.003 -2.023 157 HB2 GLU 21 HB2 GLU 21 1.507 -10.377 -0.569 158 HB3 GLU 21 HB1 GLU 21 1.372 -9.429 -2.038 159 HG2 GLU 21 HG2 GLU 21 2.565 -11.049 -3.290 160 HG3 GLU 21 HG1 GLU 21 2.991 -11.949 -1.830 161 H GLN 22 H GLN 22 3.271 -9.252 1.383 162 HA GLN 22 HA GLN 22 1.664 -6.914 1.654 163 HB2 GLN 22 HB2 GLN 22 3.318 -8.306 3.768 164 HB3 GLN 22 HB1 GLN 22 2.046 -7.129 4.056 165 HG2 GLN 22 HG2 GLN 22 1.726 -9.895 2.911 166 HG3 GLN 22 HG1 GLN 22 1.228 -9.343 4.505 167 HE21 GLN 22 1HE2 GLN 22 0.487 -9.389 1.133 168 HE22 GLN 22 2HE2 GLN 22 -1.104 -8.751 1.250 169 H ARG 23 H ARG 23 5.106 -7.671 1.901 170 HA ARG 23 HA ARG 23 5.938 -5.068 2.642 171 HB2 ARG 23 HB2 ARG 23 7.509 -7.104 1.034 172 HB3 ARG 23 HB1 ARG 23 8.176 -5.661 1.770 173 HG2 ARG 23 HG2 ARG 23 7.373 -6.653 3.987 174 HG3 ARG 23 HG1 ARG 23 7.190 -8.160 3.087 175 HD2 ARG 23 HD2 ARG 23 9.726 -6.545 3.380 176 HD3 ARG 23 HD1 ARG 23 9.367 -8.065 4.184 177 HE ARG 23 HE ARG 23 9.203 -8.556 1.440 178 HH11 ARG 23 HH11 ARG 23 11.727 -7.601 3.754 179 HH12 ARG 23 HH12 ARG 23 12.992 -8.252 2.833 180 HH21 ARG 23 HH21 ARG 23 10.872 -9.481 0.276 181 HH22 ARG 23 HH22 ARG 23 12.512 -9.406 0.777 182 H ARG 24 H ARG 24 5.577 -6.690 -0.458 183 HA ARG 24 HA ARG 24 6.391 -4.649 -2.149 184 HB2 ARG 24 HB2 ARG 24 5.992 -6.813 -3.084 185 HB3 ARG 24 HB1 ARG 24 4.331 -6.826 -2.523 186 HG2 ARG 24 HG2 ARG 24 4.496 -6.516 -4.960 187 HG3 ARG 24 HG1 ARG 24 3.722 -5.148 -4.168 188 HD2 ARG 24 HD2 ARG 24 5.262 -4.381 -5.881 189 HD3 ARG 24 HD1 ARG 24 5.832 -3.902 -4.288 190 HE ARG 24 HE ARG 24 6.927 -6.370 -5.190 191 HH11 ARG 24 HH11 ARG 24 7.274 -2.810 -5.398 192 HH12 ARG 24 HH12 ARG 24 8.928 -2.877 -5.760 193 HH21 ARG 24 HH21 ARG 24 9.221 -6.420 -5.726 194 HH22 ARG 24 HH22 ARG 24 10.056 -4.953 -5.957 195 H CYS 25 H CYS 25 3.022 -5.331 -1.156 196 HA CYS 25 HA CYS 25 2.068 -2.980 -2.320 197 HB2 CYS 25 HB2 CYS 25 0.879 -4.908 -0.393 198 HB3 CYS 25 HB1 CYS 25 0.064 -3.374 -0.685 199 H GLN 26 H GLN 26 3.408 -3.476 0.862 200 HA GLN 26 HA GLN 26 2.535 -0.989 1.883 201 HB2 GLN 26 HB2 GLN 26 3.269 -2.658 3.437 202 HB3 GLN 26 HB1 GLN 26 4.837 -2.779 2.652 203 HG2 GLN 26 HG2 GLN 26 5.420 -0.560 3.381 204 HG3 GLN 26 HG1 GLN 26 3.815 -0.336 4.070 205 HE21 GLN 26 1HE2 GLN 26 4.759 0.098 6.018 206 HE22 GLN 26 2HE2 GLN 26 5.374 -1.137 7.058 207 H GLN 27 H GLN 27 5.526 -2.033 0.313 208 HA GLN 27 HA GLN 27 6.834 0.444 0.429 209 HB2 GLN 27 HB2 GLN 27 7.987 -1.667 -0.053 210 HB3 GLN 27 HB1 GLN 27 7.138 -1.786 -1.587 211 HG2 GLN 27 HG2 GLN 27 8.225 0.253 -2.348 212 HG3 GLN 27 HG1 GLN 27 9.091 0.368 -0.818 213 HE21 GLN 27 1HE2 GLN 27 11.055 0.247 -1.823 214 HE22 GLN 27 2HE2 GLN 27 11.686 -1.205 -2.507 215 H GLU 28 H GLU 28 4.753 -0.994 -2.049 216 HA GLU 28 HA GLU 28 4.916 1.091 -3.914 217 HB2 GLU 28 HB2 GLU 28 2.537 -0.697 -3.373 218 HB3 GLU 28 HB1 GLU 28 2.773 0.281 -4.808 219 HG2 GLU 28 HG2 GLU 28 4.368 -2.114 -3.946 220 HG3 GLU 28 HG1 GLU 28 3.274 -1.993 -5.319 221 H CYS 29 H CYS 29 2.632 0.518 -1.286 222 HA CYS 29 HA CYS 29 1.023 2.762 -1.823 223 HB2 CYS 29 HB2 CYS 29 0.360 0.710 -0.516 224 HB3 CYS 29 HB1 CYS 29 1.270 1.373 0.837 225 H GLU 30 H GLU 30 3.497 2.257 0.728 226 HA GLU 30 HA GLU 30 3.029 4.803 1.795 227 HB2 GLU 30 HB2 GLU 30 5.398 3.001 2.222 228 HB3 GLU 30 HB1 GLU 30 5.070 4.467 3.134 229 HG2 GLU 30 HG2 GLU 30 2.775 3.315 3.598 230 HG3 GLU 30 HG1 GLU 30 3.664 1.849 3.191 231 H GLU 31 H GLU 31 5.284 3.778 -0.693 232 HA GLU 31 HA GLU 31 6.478 6.381 -0.540 233 HB2 GLU 31 HB2 GLU 31 6.998 4.086 -2.383 234 HB3 GLU 31 HB1 GLU 31 7.785 5.647 -2.583 235 HG2 GLU 31 HG2 GLU 31 8.575 5.399 -0.200 236 HG3 GLU 31 HG1 GLU 31 7.997 3.737 -0.277 237 H ARG 32 H ARG 32 3.827 5.045 -2.174 238 HA ARG 32 HA ARG 32 3.819 7.059 -4.231 239 HB2 ARG 32 HB2 ARG 32 2.765 4.800 -4.441 240 HB3 ARG 32 HB1 ARG 32 1.547 5.299 -3.280 241 HG2 ARG 32 HG2 ARG 32 0.701 5.433 -5.561 242 HG3 ARG 32 HG1 ARG 32 0.789 7.034 -4.821 243 HD2 ARG 32 HD2 ARG 32 1.608 7.015 -7.164 244 HD3 ARG 32 HD1 ARG 32 2.831 7.525 -6.008 245 HE ARG 32 HE ARG 32 2.900 4.718 -6.667 246 HH11 ARG 32 HH11 ARG 32 4.022 7.942 -7.636 247 HH12 ARG 32 HH12 ARG 32 5.432 7.383 -8.399 248 HH21 ARG 32 HH21 ARG 32 4.879 3.957 -7.752 249 HH22 ARG 32 HH22 ARG 32 5.930 5.070 -8.471 250 H LEU 33 H LEU 33 2.237 6.475 -1.160 251 HA LEU 33 HA LEU 33 0.726 8.896 -1.121 252 HB2 LEU 33 HB2 LEU 33 0.084 6.888 0.131 253 HB3 LEU 33 HB1 LEU 33 1.545 7.005 1.084 254 HG LEU 33 HG LEU 33 0.706 9.133 2.047 255 HD11 LEU 33 HD11 LEU 33 -0.759 9.834 0.239 256 HD12 LEU 33 HD12 LEU 33 -1.652 9.720 1.756 257 HD13 LEU 33 HD13 LEU 33 -1.815 8.454 0.540 258 HD21 LEU 33 HD21 LEU 33 -1.095 6.739 2.322 259 HD22 LEU 33 HD22 LEU 33 -1.013 8.083 3.458 260 HD23 LEU 33 HD23 LEU 33 0.389 7.038 3.224 261 H ARG 34 H ARG 34 3.827 7.840 0.082 262 HA ARG 34 HA ARG 34 5.651 8.826 0.766 263 HB2 ARG 34 HB2 ARG 34 4.336 11.375 -0.135 264 HB3 ARG 34 HB1 ARG 34 5.886 11.378 0.694 265 HG2 ARG 34 HG2 ARG 34 5.282 9.991 -1.912 266 HG3 ARG 34 HG1 ARG 34 6.183 11.497 -1.714 267 HD2 ARG 34 HD2 ARG 34 6.981 8.747 -0.730 268 HD3 ARG 34 HD1 ARG 34 7.757 9.702 -1.983 269 HE ARG 34 HE ARG 34 8.009 11.360 0.037 270 HH11 ARG 34 HH11 ARG 34 8.721 7.897 -0.111 271 HH12 ARG 34 HH12 ARG 34 9.822 7.919 1.183 272 HH21 ARG 34 HH21 ARG 34 9.531 11.400 1.766 273 HH22 ARG 34 HH22 ARG 34 10.319 9.955 2.259 274 H ASP 35 H ASP 35 3.347 11.137 1.989 275 HA ASP 35 HA ASP 35 4.374 10.366 4.633 276 HB2 ASP 35 HB2 ASP 35 4.817 12.760 3.984 277 HB3 ASP 35 HB1 ASP 35 3.075 13.018 3.971 Start of MODEL 4 1 H PCA 1 H PGL 1 -5.455 10.571 2.601 2 HA PCA 1 HA PGL 1 -5.809 9.083 4.640 3 HB2 PCA 1 HB1 PGL 1 -7.219 9.961 6.199 4 HB3 PCA 1 HB2 PGL 1 -8.541 10.003 4.998 5 HG2 PCA 1 HG1 PGL 1 -6.870 12.206 5.944 6 HG3 PCA 1 HG2 PGL 1 -8.290 12.252 4.844 7 H LYS 2 H LYS 2 -7.896 10.247 2.096 8 HA LYS 2 HA LYS 2 -9.434 7.849 1.895 9 HB2 LYS 2 HB2 LYS 2 -9.053 10.092 -0.106 10 HB3 LYS 2 HB1 LYS 2 -10.231 8.807 -0.219 11 HG2 LYS 2 HG2 LYS 2 -10.153 10.912 1.933 12 HG3 LYS 2 HG1 LYS 2 -11.240 10.894 0.543 13 HD2 LYS 2 HD2 LYS 2 -12.137 8.722 1.340 14 HD3 LYS 2 HD1 LYS 2 -11.117 8.864 2.771 15 HE2 LYS 2 HE2 LYS 2 -12.261 10.989 3.329 16 HE3 LYS 2 HE1 LYS 2 -13.316 10.751 1.941 17 HZ1 LYS 2 HZ1 LYS 2 -13.102 8.947 4.282 18 HZ2 LYS 2 HZ2 LYS 2 -14.049 8.658 2.935 19 HZ3 LYS 2 HZ3 LYS 2 -14.411 9.941 3.946 20 H GLU 3 H GLU 3 -6.799 9.312 0.086 21 HA GLU 3 HA GLU 3 -6.581 7.200 -1.782 22 HB2 GLU 3 HB2 GLU 3 -4.576 8.243 -2.600 23 HB3 GLU 3 HB1 GLU 3 -5.688 9.527 -2.182 24 HG2 GLU 3 HG2 GLU 3 -3.317 8.631 -0.541 25 HG3 GLU 3 HG1 GLU 3 -3.377 10.051 -1.573 26 H THR 4 H THR 4 -5.386 7.730 1.288 27 HA THR 4 HA THR 4 -3.330 5.762 1.366 28 HB THR 4 HB THR 4 -4.901 6.860 3.673 29 HG1 THR 4 HG1 THR 4 -3.894 8.493 2.168 30 HG21 THR 4 HG21 THR 4 -2.065 5.833 3.469 31 HG22 THR 4 HG22 THR 4 -3.418 4.976 4.200 32 HG23 THR 4 HG23 THR 4 -2.823 6.472 4.928 33 H GLU 5 H GLU 5 -6.731 5.811 2.539 34 HA GLU 5 HA GLU 5 -6.825 3.206 3.502 35 HB2 GLU 5 HB2 GLU 5 -8.488 4.995 3.977 36 HB3 GLU 5 HB1 GLU 5 -9.051 4.885 2.320 37 HG2 GLU 5 HG2 GLU 5 -10.578 3.742 3.762 38 HG3 GLU 5 HG1 GLU 5 -9.748 2.571 2.737 39 H ILE 6 H ILE 6 -7.753 4.546 0.335 40 HA ILE 6 HA ILE 6 -8.476 2.108 -0.866 41 HB ILE 6 HB ILE 6 -7.651 4.766 -2.036 42 HG12 ILE 6 HG12 ILE 6 -9.923 4.702 -3.035 43 HG13 ILE 6 HG11 ILE 6 -10.188 3.137 -2.283 44 HG21 ILE 6 HG21 ILE 6 -8.043 3.982 -4.328 45 HG22 ILE 6 HG22 ILE 6 -8.169 2.328 -3.729 46 HG23 ILE 6 HG23 ILE 6 -6.647 3.202 -3.585 47 HD11 ILE 6 HD11 ILE 6 -9.969 4.155 -0.109 48 HD12 ILE 6 HD12 ILE 6 -11.258 4.937 -1.052 49 HD13 ILE 6 HD13 ILE 6 -9.674 5.714 -0.860 50 H CYS 7 H CYS 7 -5.428 3.697 -0.627 51 HA CYS 7 HA CYS 7 -3.860 2.200 -2.397 52 HB2 CYS 7 HB2 CYS 7 -3.150 4.280 -1.134 53 HB3 CYS 7 HB1 CYS 7 -2.925 3.264 0.279 54 H ARG 8 H ARG 8 -4.490 1.591 1.037 55 HA ARG 8 HA ARG 8 -3.131 -0.934 0.926 56 HB2 ARG 8 HB2 ARG 8 -3.059 0.326 3.005 57 HB3 ARG 8 HB1 ARG 8 -4.812 0.330 3.100 58 HG2 ARG 8 HG2 ARG 8 -4.005 -1.282 4.667 59 HG3 ARG 8 HG1 ARG 8 -4.732 -2.163 3.328 60 HD2 ARG 8 HD2 ARG 8 -2.400 -2.428 2.393 61 HD3 ARG 8 HD1 ARG 8 -1.798 -1.773 3.916 62 HE ARG 8 HE ARG 8 -3.491 -4.185 3.802 63 HH11 ARG 8 HH11 ARG 8 -0.617 -2.578 5.151 64 HH12 ARG 8 HH12 ARG 8 -0.056 -3.966 5.947 65 HH21 ARG 8 HH21 ARG 8 -2.685 -6.096 4.894 66 HH22 ARG 8 HH22 ARG 8 -1.230 -6.011 5.771 67 H GLN 9 H GLN 9 -6.505 0.175 0.913 68 HA GLN 9 HA GLN 9 -7.798 -2.264 1.274 69 HB2 GLN 9 HB2 GLN 9 -8.918 -0.058 1.374 70 HB3 GLN 9 HB1 GLN 9 -8.744 0.087 -0.367 71 HG2 GLN 9 HG2 GLN 9 -10.172 -1.878 -0.670 72 HG3 GLN 9 HG1 GLN 9 -10.365 -1.993 1.077 73 HE21 GLN 9 1HE2 GLN 9 -11.615 -0.475 2.126 74 HE22 GLN 9 2HE2 GLN 9 -12.724 0.563 1.304 75 H TRP 10 H TRP 10 -6.570 -0.792 -1.673 76 HA TRP 10 HA TRP 10 -7.657 -2.566 -3.544 77 HB2 TRP 10 HB2 TRP 10 -6.449 -0.410 -4.053 78 HB3 TRP 10 HB1 TRP 10 -4.944 -1.226 -3.673 79 HD1 TRP 10 HD TRP 10 -7.683 -1.092 -6.314 80 HE1 TRP 10 HE1 TRP 10 -6.825 -2.211 -8.468 81 HE3 TRP 10 3HE TRP 10 -3.301 -3.012 -4.564 82 HZ2 TRP 10 HZ2 TRP 10 -4.621 -3.694 -9.313 83 HZ3 TRP 10 HZ3 TRP 10 -1.864 -4.278 -6.115 84 HH2 TRP 10 HH TRP 10 -2.519 -4.611 -8.446 85 H CYS 11 H CYS 11 -4.539 -2.634 -1.907 86 HA CYS 11 HA CYS 11 -3.826 -5.164 -2.952 87 HB2 CYS 11 HB2 CYS 11 -2.723 -3.546 -0.679 88 HB3 CYS 11 HB1 CYS 11 -2.011 -5.061 -1.238 89 H GLN 12 H GLN 12 -5.528 -4.136 -0.141 90 HA GLN 12 HA GLN 12 -5.490 -6.389 1.474 91 HB2 GLN 12 HB2 GLN 12 -6.404 -4.233 2.143 92 HB3 GLN 12 HB1 GLN 12 -7.668 -4.377 0.940 93 HG2 GLN 12 HG2 GLN 12 -8.553 -6.327 2.192 94 HG3 GLN 12 HG1 GLN 12 -7.344 -6.012 3.439 95 HE21 GLN 12 1HE2 GLN 12 -7.546 -3.092 3.128 96 HE22 GLN 12 2HE2 GLN 12 -9.035 -2.639 3.843 97 H VAL 13 H VAL 13 -7.704 -5.534 -1.179 98 HA VAL 13 HA VAL 13 -8.932 -8.142 -0.966 99 HB VAL 13 HB VAL 13 -10.470 -7.421 -2.752 100 HG11 VAL 13 HG11 VAL 13 -11.044 -6.936 -0.458 101 HG12 VAL 13 HG12 VAL 13 -11.598 -5.633 -1.511 102 HG13 VAL 13 3HG1 VAL 13 -10.150 -5.418 -0.530 103 HG21 VAL 13 HG21 VAL 13 -10.428 -5.101 -3.581 104 HG22 VAL 13 HG22 VAL 13 -8.972 -5.980 -4.045 105 HG23 VAL 13 HG23 VAL 13 -8.916 -4.825 -2.716 106 H MET 14 H MET 14 -6.534 -6.622 -2.888 107 HA MET 14 HA MET 14 -6.690 -8.443 -5.084 108 HB2 MET 14 HB2 MET 14 -5.766 -6.152 -5.309 109 HB3 MET 14 HB1 MET 14 -4.426 -6.620 -4.282 110 HG2 MET 14 HG2 MET 14 -3.779 -6.616 -6.618 111 HG3 MET 14 HG1 MET 14 -3.686 -8.234 -5.927 112 HE1 MET 14 HE1 MET 14 -6.948 -6.299 -7.082 113 HE2 MET 14 HE2 MET 14 -7.055 -6.828 -8.759 114 HE3 MET 14 3HE MET 14 -5.716 -5.804 -8.242 115 H LYS 15 H LYS 15 -4.471 -8.152 -2.296 116 HA LYS 15 HA LYS 15 -3.749 -10.968 -2.654 117 HB2 LYS 15 HB2 LYS 15 -1.746 -8.762 -2.030 118 HB3 LYS 15 HB1 LYS 15 -1.390 -10.474 -2.165 119 HG2 LYS 15 HG2 LYS 15 -2.359 -8.737 -4.425 120 HG3 LYS 15 HG1 LYS 15 -0.672 -9.144 -4.122 121 HD2 LYS 15 HD2 LYS 15 -1.062 -11.449 -4.572 122 HD3 LYS 15 HD1 LYS 15 -2.812 -11.223 -4.562 123 HE2 LYS 15 HE2 LYS 15 -1.933 -11.446 -6.837 124 HE3 LYS 15 HE1 LYS 15 -2.683 -9.885 -6.577 125 HZ1 LYS 15 HZ1 LYS 15 0.252 -10.438 -6.621 126 HZ2 LYS 15 HZ2 LYS 15 -0.460 -8.939 -6.288 127 HZ3 LYS 15 HZ3 LYS 15 -0.658 -9.621 -7.788 128 HA PRO 16 HA PRO 16 -5.084 -9.803 1.604 129 HB2 PRO 16 HB2 PRO 16 -6.328 -12.451 1.663 130 HB3 PRO 16 HB1 PRO 16 -7.086 -10.870 1.860 131 HG2 PRO 16 HG2 PRO 16 -7.493 -12.409 -0.332 132 HG3 PRO 16 HG1 PRO 16 -7.493 -10.638 -0.398 133 HD2 PRO 16 HD2 PRO 16 -5.326 -12.562 -1.148 134 HD3 PRO 16 HD1 PRO 16 -5.867 -11.088 -1.985 135 H GLN 17 H GLN 17 -3.496 -10.039 3.002 136 HA GLN 17 HA GLN 17 -1.877 -10.863 4.333 137 HB2 GLN 17 HB2 GLN 17 -3.535 -13.353 4.016 138 HB3 GLN 17 HB1 GLN 17 -2.165 -13.255 5.112 139 HG2 GLN 17 HG2 GLN 17 -3.251 -11.541 6.399 140 HG3 GLN 17 HG1 GLN 17 -4.563 -11.440 5.226 141 HE21 GLN 17 1HE2 GLN 17 -6.027 -11.868 6.891 142 HE22 GLN 17 2HE2 GLN 17 -6.259 -13.460 7.504 143 H GLY 18 H GLY 18 -1.575 -11.093 1.339 144 HA2 GLY 18 HA2 GLY 18 0.232 -13.368 1.040 145 HA3 GLY 18 HA1 GLY 18 -0.214 -12.229 -0.225 146 H GLY 19 H GLY 19 1.616 -12.631 2.657 147 HA2 GLY 19 HA2 GLY 19 2.889 -10.415 3.330 148 HA3 GLY 19 HA1 GLY 19 3.753 -11.927 3.278 149 H GLU 20 H GLU 20 4.314 -12.322 0.666 150 HA GLU 20 HA GLU 20 6.451 -10.515 0.238 151 HB2 GLU 20 HB2 GLU 20 5.213 -12.542 -1.622 152 HB3 GLU 20 HB1 GLU 20 6.591 -11.558 -2.076 153 HG2 GLU 20 HG2 GLU 20 7.336 -13.726 -1.401 154 HG3 GLU 20 HG1 GLU 20 7.862 -12.532 -0.219 155 H GLU 21 H GLU 21 3.483 -10.931 -1.583 156 HA GLU 21 HA GLU 21 4.002 -8.664 -3.226 157 HB2 GLU 21 HB2 GLU 21 1.511 -10.330 -2.880 158 HB3 GLU 21 HB1 GLU 21 1.753 -9.139 -4.151 159 HG2 GLU 21 HG2 GLU 21 3.686 -10.412 -4.964 160 HG3 GLU 21 HG1 GLU 21 3.397 -11.619 -3.717 161 H GLN 22 H GLN 22 2.490 -9.195 -0.247 162 HA GLN 22 HA GLN 22 0.968 -6.809 -0.108 163 HB2 GLN 22 HB2 GLN 22 0.551 -8.788 1.289 164 HB3 GLN 22 HB1 GLN 22 2.097 -8.548 2.078 165 HG2 GLN 22 HG2 GLN 22 1.338 -6.537 3.093 166 HG3 GLN 22 HG1 GLN 22 -0.160 -6.572 2.158 167 HE21 GLN 22 1HE2 GLN 22 1.605 -8.011 4.794 168 HE22 GLN 22 2HE2 GLN 22 0.252 -8.869 5.436 169 H ARG 23 H ARG 23 4.246 -7.732 0.960 170 HA ARG 23 HA ARG 23 4.825 -5.119 1.932 171 HB2 ARG 23 HB2 ARG 23 6.698 -7.355 1.161 172 HB3 ARG 23 HB1 ARG 23 7.229 -5.842 1.880 173 HG2 ARG 23 HG2 ARG 23 5.497 -7.962 3.126 174 HG3 ARG 23 HG1 ARG 23 7.137 -7.506 3.585 175 HD2 ARG 23 HD2 ARG 23 4.642 -5.824 3.852 176 HD3 ARG 23 HD1 ARG 23 5.554 -6.567 5.152 177 HE ARG 23 HE ARG 23 7.187 -4.816 3.630 178 HH11 ARG 23 HH11 ARG 23 4.633 -4.763 6.103 179 HH12 ARG 23 HH12 ARG 23 5.168 -3.303 6.796 180 HH21 ARG 23 HH21 ARG 23 7.814 -2.760 4.538 181 HH22 ARG 23 HH22 ARG 23 6.971 -2.120 5.864 182 H ARG 24 H ARG 24 5.145 -6.705 -1.121 183 HA ARG 24 HA ARG 24 6.505 -4.744 -2.567 184 HB2 ARG 24 HB2 ARG 24 5.784 -6.934 -3.483 185 HB3 ARG 24 HB1 ARG 24 4.117 -6.390 -3.449 186 HG2 ARG 24 HG2 ARG 24 5.018 -6.294 -5.705 187 HG3 ARG 24 HG1 ARG 24 4.645 -4.675 -5.115 188 HD2 ARG 24 HD2 ARG 24 6.818 -4.837 -6.309 189 HD3 ARG 24 HD1 ARG 24 6.955 -4.238 -4.657 190 HE ARG 24 HE ARG 24 7.280 -7.047 -4.772 191 HH11 ARG 24 HH11 ARG 24 9.019 -4.038 -5.482 192 HH12 ARG 24 HH12 ARG 24 10.552 -4.699 -5.166 193 HH21 ARG 24 HH21 ARG 24 9.402 -7.926 -4.301 194 HH22 ARG 24 HH22 ARG 24 10.777 -6.950 -4.523 195 H CYS 25 H CYS 25 3.045 -5.123 -1.948 196 HA CYS 25 HA CYS 25 2.149 -2.702 -2.951 197 HB2 CYS 25 HB2 CYS 25 1.120 -4.619 -0.940 198 HB3 CYS 25 HB1 CYS 25 0.339 -3.052 -1.102 199 H GLN 26 H GLN 26 3.351 -3.473 0.284 200 HA GLN 26 HA GLN 26 2.780 -1.016 1.454 201 HB2 GLN 26 HB2 GLN 26 5.049 -2.917 2.032 202 HB3 GLN 26 HB1 GLN 26 4.649 -1.539 3.040 203 HG2 GLN 26 HG2 GLN 26 2.893 -3.921 2.485 204 HG3 GLN 26 HG1 GLN 26 3.739 -3.560 3.989 205 HE21 GLN 26 1HE2 GLN 26 3.013 -1.842 5.244 206 HE22 GLN 26 2HE2 GLN 26 1.414 -1.228 5.120 207 H GLN 27 H GLN 27 5.683 -2.096 -0.220 208 HA GLN 27 HA GLN 27 7.170 0.266 -0.049 209 HB2 GLN 27 HB2 GLN 27 8.111 -1.878 -0.778 210 HB3 GLN 27 HB1 GLN 27 7.133 -1.820 -2.235 211 HG2 GLN 27 HG2 GLN 27 8.326 0.237 -2.904 212 HG3 GLN 27 HG1 GLN 27 9.363 0.057 -1.491 213 HE21 GLN 27 1HE2 GLN 27 10.053 0.067 -4.268 214 HE22 GLN 27 2HE2 GLN 27 10.842 -1.430 -4.615 215 H GLU 28 H GLU 28 4.977 -0.880 -2.597 216 HA GLU 28 HA GLU 28 5.246 1.384 -4.254 217 HB2 GLU 28 HB2 GLU 28 2.912 -0.517 -4.073 218 HB3 GLU 28 HB1 GLU 28 3.205 0.621 -5.377 219 HG2 GLU 28 HG2 GLU 28 5.332 -0.573 -5.847 220 HG3 GLU 28 HG1 GLU 28 4.864 -1.770 -4.640 221 H CYS 29 H CYS 29 3.125 0.679 -1.580 222 HA CYS 29 HA CYS 29 1.376 2.856 -2.012 223 HB2 CYS 29 HB2 CYS 29 0.926 0.788 -0.581 224 HB3 CYS 29 HB1 CYS 29 1.916 1.555 0.656 225 H GLU 30 H GLU 30 4.295 2.406 -0.038 226 HA GLU 30 HA GLU 30 4.272 4.956 1.147 227 HB2 GLU 30 HB2 GLU 30 6.584 3.102 0.511 228 HB3 GLU 30 HB1 GLU 30 6.727 4.559 1.485 229 HG2 GLU 30 HG2 GLU 30 5.160 3.632 3.109 230 HG3 GLU 30 HG1 GLU 30 5.008 2.184 2.120 231 H GLU 31 H GLU 31 5.615 3.720 -1.829 232 HA GLU 31 HA GLU 31 6.861 6.128 -2.651 233 HB2 GLU 31 HB2 GLU 31 7.516 3.868 -3.399 234 HB3 GLU 31 HB1 GLU 31 5.995 3.721 -4.253 235 HG2 GLU 31 HG2 GLU 31 6.636 5.523 -5.740 236 HG3 GLU 31 HG1 GLU 31 8.147 5.733 -4.858 237 H ARG 32 H ARG 32 3.625 5.016 -2.748 238 HA ARG 32 HA ARG 32 2.755 6.742 -4.908 239 HB2 ARG 32 HB2 ARG 32 1.687 4.551 -4.485 240 HB3 ARG 32 HB1 ARG 32 1.155 5.133 -2.920 241 HG2 ARG 32 HG2 ARG 32 -0.217 6.845 -4.027 242 HG3 ARG 32 HG1 ARG 32 0.295 6.223 -5.596 243 HD2 ARG 32 HD2 ARG 32 -1.268 4.737 -3.486 244 HD3 ARG 32 HD1 ARG 32 -1.878 5.313 -5.037 245 HE ARG 32 HE ARG 32 0.293 3.686 -5.551 246 HH11 ARG 32 HH11 ARG 32 -3.033 3.321 -4.357 247 HH12 ARG 32 HH12 ARG 32 -3.082 1.645 -4.690 248 HH21 ARG 32 HH21 ARG 32 0.176 1.420 -6.028 249 HH22 ARG 32 HH22 ARG 32 -1.241 0.549 -5.636 250 H LEU 33 H LEU 33 2.288 6.505 -1.414 251 HA LEU 33 HA LEU 33 0.692 8.850 -1.256 252 HB2 LEU 33 HB2 LEU 33 2.143 7.383 0.932 253 HB3 LEU 33 HB1 LEU 33 0.886 8.581 1.156 254 HG LEU 33 HG LEU 33 0.540 5.868 -0.117 255 HD11 LEU 33 HD11 LEU 33 0.881 5.799 2.285 256 HD12 LEU 33 HD12 LEU 33 -0.765 5.351 1.843 257 HD13 LEU 33 HD13 LEU 33 -0.433 6.956 2.509 258 HD21 LEU 33 HD21 LEU 33 -1.852 6.390 -0.109 259 HD22 LEU 33 HD22 LEU 33 -0.956 7.509 -1.130 260 HD23 LEU 33 HD23 LEU 33 -1.494 8.016 0.474 261 H ARG 34 H ARG 34 4.096 8.178 -0.788 262 HA ARG 34 HA ARG 34 4.541 10.923 0.061 263 HB2 ARG 34 HB2 ARG 34 6.464 8.633 -0.333 264 HB3 ARG 34 HB1 ARG 34 6.893 10.225 0.277 265 HG2 ARG 34 HG2 ARG 34 5.555 9.902 2.229 266 HG3 ARG 34 HG1 ARG 34 4.930 8.378 1.596 267 HD2 ARG 34 HD2 ARG 34 7.193 7.454 1.625 268 HD3 ARG 34 HD1 ARG 34 7.800 8.968 2.291 269 HE ARG 34 HE ARG 34 6.131 8.497 4.130 270 HH11 ARG 34 HH11 ARG 34 7.989 5.960 2.427 271 HH12 ARG 34 HH12 ARG 34 7.835 4.824 3.666 272 HH21 ARG 34 HH21 ARG 34 6.047 6.965 5.890 273 HH22 ARG 34 HH22 ARG 34 6.762 5.436 5.714 274 H ASP 35 H ASP 35 5.719 12.370 -1.122 275 HA ASP 35 HA ASP 35 6.432 11.583 -3.831 276 HB2 ASP 35 HB2 ASP 35 4.248 12.820 -3.817 277 HB3 ASP 35 HB1 ASP 35 5.093 14.199 -3.117 Start of MODEL 5 1 H PCA 1 H PGL 1 -4.891 11.826 2.850 2 HA PCA 1 HA PGL 1 -3.283 9.917 3.271 3 HB2 PCA 1 HB1 PGL 1 -3.108 9.441 5.477 4 HB3 PCA 1 HB2 PGL 1 -4.714 8.668 5.392 5 HG2 PCA 1 HG1 PGL 1 -4.011 11.179 6.641 6 HG3 PCA 1 HG2 PGL 1 -5.630 10.410 6.526 7 H LYS 2 H LYS 2 -6.413 10.429 2.452 8 HA LYS 2 HA LYS 2 -7.419 7.814 2.557 9 HB2 LYS 2 HB2 LYS 2 -8.394 10.132 0.913 10 HB3 LYS 2 HB1 LYS 2 -9.240 8.618 1.178 11 HG2 LYS 2 HG2 LYS 2 -9.127 9.108 3.652 12 HG3 LYS 2 HG1 LYS 2 -8.578 10.725 3.220 13 HD2 LYS 2 HD2 LYS 2 -10.964 10.749 3.637 14 HD3 LYS 2 HD1 LYS 2 -10.662 11.041 1.923 15 HE2 LYS 2 HE2 LYS 2 -12.525 9.477 2.302 16 HE3 LYS 2 HE1 LYS 2 -11.222 8.737 1.389 17 HZ1 LYS 2 HZ1 LYS 2 -11.988 7.212 3.018 18 HZ2 LYS 2 HZ2 LYS 2 -11.896 8.335 4.254 19 HZ3 LYS 2 HZ3 LYS 2 -10.476 7.711 3.582 20 H GLU 3 H GLU 3 -5.450 9.419 0.192 21 HA GLU 3 HA GLU 3 -5.970 7.643 -1.944 22 HB2 GLU 3 HB2 GLU 3 -3.376 9.114 -1.363 23 HB3 GLU 3 HB1 GLU 3 -3.748 8.283 -2.855 24 HG2 GLU 3 HG2 GLU 3 -5.634 9.843 -3.203 25 HG3 GLU 3 HG1 GLU 3 -5.125 10.724 -1.766 26 H THR 4 H THR 4 -4.059 7.415 0.830 27 HA THR 4 HA THR 4 -2.635 5.049 0.061 28 HB THR 4 HB THR 4 -3.008 6.045 2.860 29 HG1 THR 4 HG1 THR 4 -1.089 7.260 2.431 30 HG21 THR 4 HG21 THR 4 -0.762 4.612 1.443 31 HG22 THR 4 HG22 THR 4 -1.876 3.902 2.613 32 HG23 THR 4 HG23 THR 4 -0.720 5.137 3.122 33 H GLU 5 H GLU 5 -5.559 5.847 1.868 34 HA GLU 5 HA GLU 5 -6.032 3.311 2.996 35 HB2 GLU 5 HB2 GLU 5 -8.077 5.365 2.165 36 HB3 GLU 5 HB1 GLU 5 -8.375 3.996 3.223 37 HG2 GLU 5 HG2 GLU 5 -6.647 4.940 4.749 38 HG3 GLU 5 HG1 GLU 5 -6.657 6.394 3.760 39 H ILE 6 H ILE 6 -7.309 4.790 0.061 40 HA ILE 6 HA ILE 6 -8.763 2.637 -0.994 41 HB ILE 6 HB ILE 6 -7.076 4.620 -2.545 42 HG12 ILE 6 HG12 ILE 6 -9.984 4.866 -1.792 43 HG13 ILE 6 HG11 ILE 6 -8.673 5.659 -0.921 44 HG21 ILE 6 HG21 ILE 6 -8.672 4.244 -4.368 45 HG22 ILE 6 HG22 ILE 6 -9.514 3.050 -3.386 46 HG23 ILE 6 HG23 ILE 6 -7.857 2.747 -3.908 47 HD11 ILE 6 HD11 ILE 6 -9.388 6.060 -3.802 48 HD12 ILE 6 HD12 ILE 6 -8.029 6.786 -2.946 49 HD13 ILE 6 HD13 ILE 6 -9.687 7.185 -2.463 50 H CYS 7 H CYS 7 -5.466 3.603 -1.412 51 HA CYS 7 HA CYS 7 -4.520 1.646 -3.071 52 HB2 CYS 7 HB2 CYS 7 -3.246 3.619 -2.576 53 HB3 CYS 7 HB1 CYS 7 -3.127 3.164 -0.884 54 H ARG 8 H ARG 8 -4.445 1.573 0.531 55 HA ARG 8 HA ARG 8 -3.389 -1.031 0.689 56 HB2 ARG 8 HB2 ARG 8 -3.292 0.451 2.635 57 HB3 ARG 8 HB1 ARG 8 -5.047 0.481 2.732 58 HG2 ARG 8 HG2 ARG 8 -4.181 -1.006 4.437 59 HG3 ARG 8 HG1 ARG 8 -5.035 -1.955 3.221 60 HD2 ARG 8 HD2 ARG 8 -2.799 -2.390 2.143 61 HD3 ARG 8 HD1 ARG 8 -2.050 -1.641 3.547 62 HE ARG 8 HE ARG 8 -3.649 -4.115 3.573 63 HH11 ARG 8 HH11 ARG 8 -1.276 -2.044 5.174 64 HH12 ARG 8 HH12 ARG 8 -0.573 -3.283 6.095 65 HH21 ARG 8 HH21 ARG 8 -2.655 -5.879 4.912 66 HH22 ARG 8 HH22 ARG 8 -1.368 -5.475 5.939 67 H GLN 9 H GLN 9 -6.712 0.170 0.675 68 HA GLN 9 HA GLN 9 -7.935 -2.274 1.268 69 HB2 GLN 9 HB2 GLN 9 -9.024 0.125 -0.188 70 HB3 GLN 9 HB1 GLN 9 -9.998 -1.272 0.259 71 HG2 GLN 9 HG2 GLN 9 -8.518 0.546 2.146 72 HG3 GLN 9 HG1 GLN 9 -10.260 0.509 1.887 73 HE21 GLN 9 1HE2 GLN 9 -8.723 0.074 4.315 74 HE22 GLN 9 2HE2 GLN 9 -9.143 -1.497 4.883 75 H TRP 10 H TRP 10 -7.034 -0.886 -1.819 76 HA TRP 10 HA TRP 10 -8.226 -2.834 -3.458 77 HB2 TRP 10 HB2 TRP 10 -7.269 -0.663 -4.262 78 HB3 TRP 10 HB1 TRP 10 -5.662 -1.322 -3.976 79 HD1 TRP 10 HD TRP 10 -8.665 -1.680 -6.318 80 HE1 TRP 10 HE1 TRP 10 -7.908 -2.857 -8.471 81 HE3 TRP 10 3HE TRP 10 -3.948 -2.924 -4.909 82 HZ2 TRP 10 HZ2 TRP 10 -5.591 -4.157 -9.450 83 HZ3 TRP 10 HZ3 TRP 10 -2.503 -4.141 -6.507 84 HH2 TRP 10 HH TRP 10 -3.315 -4.744 -8.728 85 H CYS 11 H CYS 11 -4.887 -2.630 -2.259 86 HA CYS 11 HA CYS 11 -4.191 -5.177 -3.227 87 HB2 CYS 11 HB2 CYS 11 -2.899 -3.262 -1.361 88 HB3 CYS 11 HB1 CYS 11 -2.321 -4.925 -1.373 89 H GLN 12 H GLN 12 -5.706 -4.242 -0.251 90 HA GLN 12 HA GLN 12 -5.200 -6.614 1.147 91 HB2 GLN 12 HB2 GLN 12 -6.005 -4.567 2.221 92 HB3 GLN 12 HB1 GLN 12 -7.545 -4.727 1.394 93 HG2 GLN 12 HG2 GLN 12 -7.994 -6.788 2.602 94 HG3 GLN 12 HG1 GLN 12 -6.433 -6.667 3.409 95 HE21 GLN 12 1HE2 GLN 12 -9.631 -5.394 3.178 96 HE22 GLN 12 2HE2 GLN 12 -9.600 -4.466 4.616 97 H VAL 13 H VAL 13 -7.811 -5.685 -1.083 98 HA VAL 13 HA VAL 13 -9.056 -8.277 -0.723 99 HB VAL 13 HB VAL 13 -10.516 -6.295 -0.815 100 HG11 VAL 13 HG11 VAL 13 -9.659 -6.039 -3.675 101 HG12 VAL 13 HG12 VAL 13 -9.337 -4.899 -2.367 102 HG13 VAL 13 3HG1 VAL 13 -10.991 -5.164 -2.923 103 HG21 VAL 13 HG21 VAL 13 -10.977 -8.230 -3.074 104 HG22 VAL 13 HG22 VAL 13 -12.203 -7.172 -2.376 105 HG23 VAL 13 HG23 VAL 13 -11.471 -8.443 -1.395 106 H MET 14 H MET 14 -7.272 -6.583 -3.239 107 HA MET 14 HA MET 14 -7.799 -8.604 -5.227 108 HB2 MET 14 HB2 MET 14 -5.924 -6.245 -5.236 109 HB3 MET 14 HB1 MET 14 -6.161 -7.317 -6.606 110 HG2 MET 14 HG2 MET 14 -8.325 -5.672 -5.313 111 HG3 MET 14 HG1 MET 14 -7.427 -5.201 -6.749 112 HE1 MET 14 HE1 MET 14 -7.155 -7.943 -8.357 113 HE2 MET 14 HE2 MET 14 -7.600 -6.394 -9.070 114 HE3 MET 14 3HE MET 14 -8.580 -7.823 -9.389 115 H LYS 15 H LYS 15 -5.354 -8.055 -2.839 116 HA LYS 15 HA LYS 15 -3.806 -10.271 -3.979 117 HB2 LYS 15 HB2 LYS 15 -2.805 -8.036 -2.195 118 HB3 LYS 15 HB1 LYS 15 -1.839 -9.330 -2.860 119 HG2 LYS 15 HG2 LYS 15 -3.156 -7.129 -4.443 120 HG3 LYS 15 HG1 LYS 15 -1.462 -7.178 -3.970 121 HD2 LYS 15 HD2 LYS 15 -1.280 -9.327 -5.265 122 HD3 LYS 15 HD1 LYS 15 -2.911 -9.012 -5.868 123 HE2 LYS 15 HE2 LYS 15 -2.126 -6.831 -6.745 124 HE3 LYS 15 HE1 LYS 15 -0.501 -7.233 -6.205 125 HZ1 LYS 15 HZ1 LYS 15 -2.087 -8.651 -8.262 126 HZ2 LYS 15 HZ2 LYS 15 -0.583 -9.179 -7.700 127 HZ3 LYS 15 HZ3 LYS 15 -0.708 -7.714 -8.519 128 HA PRO 16 HA PRO 16 -5.075 -11.639 0.173 129 HB2 PRO 16 HB2 PRO 16 -5.894 -14.159 -0.705 130 HB3 PRO 16 HB1 PRO 16 -6.944 -12.761 -0.476 131 HG2 PRO 16 HG2 PRO 16 -6.294 -14.025 -2.937 132 HG3 PRO 16 HG1 PRO 16 -7.198 -12.520 -2.719 133 HD2 PRO 16 HD2 PRO 16 -4.326 -12.924 -3.403 134 HD3 PRO 16 HD1 PRO 16 -5.422 -11.592 -3.839 135 H GLN 17 H GLN 17 -3.315 -12.185 1.390 136 HA GLN 17 HA GLN 17 -1.696 -13.371 2.328 137 HB2 GLN 17 HB2 GLN 17 -2.592 -15.557 0.443 138 HB3 GLN 17 HB1 GLN 17 -1.364 -15.769 1.679 139 HG2 GLN 17 HG2 GLN 17 -4.212 -14.971 2.216 140 HG3 GLN 17 HG1 GLN 17 -3.576 -16.610 2.351 141 HE21 GLN 17 1HE2 GLN 17 -3.653 -13.444 3.767 142 HE22 GLN 17 2HE2 GLN 17 -2.885 -13.865 5.241 143 H GLY 18 H GLY 18 0.327 -14.831 1.593 144 HA2 GLY 18 HA2 GLY 18 1.936 -15.135 -0.211 145 HA3 GLY 18 HA1 GLY 18 1.472 -13.543 -0.809 146 H GLY 19 H GLY 19 1.449 -12.230 1.576 147 HA2 GLY 19 HA2 GLY 19 2.821 -11.262 3.198 148 HA3 GLY 19 HA1 GLY 19 3.984 -12.550 2.923 149 H GLU 20 H GLU 20 4.991 -12.386 0.632 150 HA GLU 20 HA GLU 20 6.473 -9.978 0.569 151 HB2 GLU 20 HB2 GLU 20 7.580 -11.974 -0.075 152 HB3 GLU 20 HB1 GLU 20 6.359 -12.356 -1.272 153 HG2 GLU 20 HG2 GLU 20 7.072 -10.449 -2.603 154 HG3 GLU 20 HG1 GLU 20 8.287 -10.069 -1.391 155 H GLU 21 H GLU 21 3.900 -11.267 -1.459 156 HA GLU 21 HA GLU 21 3.858 -9.219 -3.389 157 HB2 GLU 21 HB2 GLU 21 2.615 -11.415 -3.491 158 HB3 GLU 21 HB1 GLU 21 1.472 -10.751 -2.333 159 HG2 GLU 21 HG2 GLU 21 0.529 -10.559 -4.506 160 HG3 GLU 21 HG1 GLU 21 0.976 -8.941 -3.966 161 H GLN 22 H GLN 22 2.462 -9.528 -0.229 162 HA GLN 22 HA GLN 22 0.832 -7.190 -0.292 163 HB2 GLN 22 HB2 GLN 22 1.939 -8.536 2.172 164 HB3 GLN 22 HB1 GLN 22 0.473 -7.578 2.038 165 HG2 GLN 22 HG2 GLN 22 0.963 -10.334 0.937 166 HG3 GLN 22 HG1 GLN 22 -0.118 -9.885 2.250 167 HE21 GLN 22 1HE2 GLN 22 -2.037 -8.850 1.753 168 HE22 GLN 22 2HE2 GLN 22 -2.724 -8.934 0.167 169 H ARG 23 H ARG 23 4.027 -8.028 0.935 170 HA ARG 23 HA ARG 23 4.829 -5.675 2.112 171 HB2 ARG 23 HB2 ARG 23 6.056 -7.775 2.244 172 HB3 ARG 23 HB1 ARG 23 6.351 -7.737 0.518 173 HG2 ARG 23 HG2 ARG 23 8.334 -7.151 1.661 174 HG3 ARG 23 HG1 ARG 23 7.700 -5.725 0.830 175 HD2 ARG 23 HD2 ARG 23 6.786 -4.883 2.910 176 HD3 ARG 23 HD1 ARG 23 7.311 -6.339 3.756 177 HE ARG 23 HE ARG 23 9.513 -5.173 2.524 178 HH11 ARG 23 HH11 ARG 23 7.269 -4.469 5.171 179 HH12 ARG 23 HH12 ARG 23 8.384 -3.615 6.107 180 HH21 ARG 23 HH21 ARG 23 11.087 -4.000 3.817 181 HH22 ARG 23 HH22 ARG 23 10.633 -3.326 5.315 182 H ARG 24 H ARG 24 5.198 -6.808 -1.233 183 HA ARG 24 HA ARG 24 6.412 -4.536 -2.277 184 HB2 ARG 24 HB2 ARG 24 6.311 -6.732 -3.418 185 HB3 ARG 24 HB1 ARG 24 4.596 -6.496 -3.694 186 HG2 ARG 24 HG2 ARG 24 5.952 -6.048 -5.696 187 HG3 ARG 24 HG1 ARG 24 5.045 -4.632 -5.168 188 HD2 ARG 24 HD2 ARG 24 7.382 -4.119 -5.852 189 HD3 ARG 24 HD1 ARG 24 7.021 -3.656 -4.194 190 HE ARG 24 HE ARG 24 8.085 -6.139 -3.940 191 HH11 ARG 24 HH11 ARG 24 9.274 -3.204 -5.565 192 HH12 ARG 24 HH12 ARG 24 10.904 -3.527 -5.213 193 HH21 ARG 24 HH21 ARG 24 10.287 -6.554 -3.480 194 HH22 ARG 24 HH22 ARG 24 11.505 -5.482 -3.995 195 H CYS 25 H CYS 25 2.973 -5.380 -2.013 196 HA CYS 25 HA CYS 25 1.864 -3.173 -3.254 197 HB2 CYS 25 HB2 CYS 25 0.912 -4.969 -1.080 198 HB3 CYS 25 HB1 CYS 25 0.020 -3.486 -1.384 199 H GLN 26 H GLN 26 2.631 -3.467 0.217 200 HA GLN 26 HA GLN 26 1.894 -0.777 0.657 201 HB2 GLN 26 HB2 GLN 26 3.286 -2.777 2.376 202 HB3 GLN 26 HB1 GLN 26 3.221 -1.093 2.868 203 HG2 GLN 26 HG2 GLN 26 1.447 -2.325 3.939 204 HG3 GLN 26 HG1 GLN 26 0.765 -1.179 2.798 205 HE21 GLN 26 1HE2 GLN 26 1.300 -4.501 3.542 206 HE22 GLN 26 2HE2 GLN 26 0.211 -5.152 2.380 207 H GLN 27 H GLN 27 4.965 -2.250 -0.111 208 HA GLN 27 HA GLN 27 6.557 0.020 0.386 209 HB2 GLN 27 HB2 GLN 27 6.952 -2.122 -1.718 210 HB3 GLN 27 HB1 GLN 27 8.139 -0.901 -1.300 211 HG2 GLN 27 HG2 GLN 27 7.121 -3.122 0.451 212 HG3 GLN 27 HG1 GLN 27 8.728 -2.960 -0.252 213 HE21 GLN 27 1HE2 GLN 27 10.124 -1.383 0.590 214 HE22 GLN 27 2HE2 GLN 27 9.878 -0.706 2.153 215 H GLU 28 H GLU 28 4.911 -1.047 -2.573 216 HA GLU 28 HA GLU 28 5.663 1.265 -4.037 217 HB2 GLU 28 HB2 GLU 28 3.457 -0.709 -4.541 218 HB3 GLU 28 HB1 GLU 28 3.968 0.528 -5.675 219 HG2 GLU 28 HG2 GLU 28 6.251 -0.544 -5.611 220 HG3 GLU 28 HG1 GLU 28 5.491 -1.870 -4.728 221 H CYS 29 H CYS 29 2.986 0.467 -2.003 222 HA CYS 29 HA CYS 29 1.215 2.500 -2.723 223 HB2 CYS 29 HB2 CYS 29 0.810 0.460 -1.231 224 HB3 CYS 29 HB1 CYS 29 1.565 1.388 0.060 225 H GLU 30 H GLU 30 3.656 2.365 -0.091 226 HA GLU 30 HA GLU 30 3.286 5.097 0.546 227 HB2 GLU 30 HB2 GLU 30 5.486 3.177 1.312 228 HB3 GLU 30 HB1 GLU 30 5.349 4.813 1.942 229 HG2 GLU 30 HG2 GLU 30 3.137 4.242 2.870 230 HG3 GLU 30 HG1 GLU 30 3.350 2.590 2.298 231 H GLU 31 H GLU 31 5.266 3.401 -1.717 232 HA GLU 31 HA GLU 31 7.155 5.397 -2.315 233 HB2 GLU 31 HB2 GLU 31 7.109 2.970 -3.112 234 HB3 GLU 31 HB1 GLU 31 5.929 3.489 -4.305 235 HG2 GLU 31 HG2 GLU 31 8.055 3.408 -5.356 236 HG3 GLU 31 HG1 GLU 31 7.616 5.106 -5.162 237 H ARG 32 H ARG 32 3.924 4.708 -3.569 238 HA ARG 32 HA ARG 32 3.800 6.860 -5.420 239 HB2 ARG 32 HB2 ARG 32 2.270 4.945 -5.611 240 HB3 ARG 32 HB1 ARG 32 1.548 5.351 -4.060 241 HG2 ARG 32 HG2 ARG 32 0.773 7.480 -4.986 242 HG3 ARG 32 HG1 ARG 32 1.471 7.050 -6.542 243 HD2 ARG 32 HD2 ARG 32 -0.046 5.145 -6.699 244 HD3 ARG 32 HD1 ARG 32 -0.720 5.544 -5.117 245 HE ARG 32 HE ARG 32 -1.102 7.816 -6.351 246 HH11 ARG 32 HH11 ARG 32 -1.764 4.557 -7.557 247 HH12 ARG 32 HH12 ARG 32 -3.013 5.045 -8.603 248 HH21 ARG 32 HH21 ARG 32 -2.819 8.468 -7.793 249 HH22 ARG 32 HH22 ARG 32 -3.636 7.321 -8.733 250 H LEU 33 H LEU 33 2.864 6.465 -2.069 251 HA LEU 33 HA LEU 33 1.665 8.978 -1.675 252 HB2 LEU 33 HB2 LEU 33 1.464 7.128 -0.067 253 HB3 LEU 33 HB1 LEU 33 3.178 7.233 0.274 254 HG LEU 33 HG LEU 33 2.861 9.423 1.316 255 HD11 LEU 33 HD11 LEU 33 0.617 10.290 1.713 256 HD12 LEU 33 HD12 LEU 33 -0.060 8.998 0.716 257 HD13 LEU 33 HD13 LEU 33 0.985 10.220 -0.010 258 HD21 LEU 33 HD21 LEU 33 2.670 7.399 2.681 259 HD22 LEU 33 HD22 LEU 33 0.939 7.346 2.358 260 HD23 LEU 33 HD23 LEU 33 1.625 8.685 3.277 261 H ARG 34 H ARG 34 4.965 7.864 -1.552 262 HA ARG 34 HA ARG 34 6.887 8.845 -2.090 263 HB2 ARG 34 HB2 ARG 34 5.551 10.283 -3.613 264 HB3 ARG 34 HB1 ARG 34 5.370 11.435 -2.308 265 HG2 ARG 34 HG2 ARG 34 7.772 11.814 -2.303 266 HG3 ARG 34 HG1 ARG 34 7.956 10.639 -3.614 267 HD2 ARG 34 HD2 ARG 34 6.363 11.992 -4.952 268 HD3 ARG 34 HD1 ARG 34 6.403 13.206 -3.679 269 HE ARG 34 HE ARG 34 9.012 12.758 -4.406 270 HH11 ARG 34 HH11 ARG 34 6.040 13.952 -5.902 271 HH12 ARG 34 HH12 ARG 34 6.819 14.872 -7.095 272 HH21 ARG 34 HH21 ARG 34 10.101 14.021 -6.032 273 HH22 ARG 34 HH22 ARG 34 9.211 14.903 -7.190 274 H ASP 35 H ASP 35 8.385 9.023 -0.700 275 HA ASP 35 HA ASP 35 9.611 9.440 1.114 276 HB2 ASP 35 HB2 ASP 35 7.958 11.974 1.453 277 HB3 ASP 35 HB1 ASP 35 9.456 11.618 2.285 Start of MODEL 6 1 H PCA 1 H PGL 1 -7.357 11.661 2.005 2 HA PCA 1 HA PGL 1 -6.306 9.698 3.175 3 HB2 PCA 1 HB1 PGL 1 -7.044 9.566 5.326 4 HB3 PCA 1 HB2 PGL 1 -8.549 8.840 4.696 5 HG2 PCA 1 HG1 PGL 1 -8.172 11.499 5.802 6 HG3 PCA 1 HG2 PGL 1 -9.682 10.748 5.176 7 H LYS 2 H LYS 2 -8.752 10.348 1.167 8 HA LYS 2 HA LYS 2 -10.007 7.809 0.977 9 HB2 LYS 2 HB2 LYS 2 -9.987 10.151 -0.914 10 HB3 LYS 2 HB1 LYS 2 -10.971 8.712 -1.126 11 HG2 LYS 2 HG2 LYS 2 -12.062 9.201 1.051 12 HG3 LYS 2 HG1 LYS 2 -11.134 10.697 1.126 13 HD2 LYS 2 HD2 LYS 2 -12.189 11.491 -0.906 14 HD3 LYS 2 HD1 LYS 2 -13.051 9.962 -1.083 15 HE2 LYS 2 HE2 LYS 2 -14.185 10.395 1.072 16 HE3 LYS 2 HE1 LYS 2 -13.370 11.949 1.166 17 HZ1 LYS 2 HZ1 LYS 2 -14.515 12.645 -0.845 18 HZ2 LYS 2 HZ2 LYS 2 -15.651 12.090 0.289 19 HZ3 LYS 2 HZ3 LYS 2 -15.218 11.126 -0.992 20 H GLU 3 H GLU 3 -7.409 9.423 -0.790 21 HA GLU 3 HA GLU 3 -7.119 7.346 -2.712 22 HB2 GLU 3 HB2 GLU 3 -6.320 9.664 -3.076 23 HB3 GLU 3 HB1 GLU 3 -5.148 9.460 -1.790 24 HG2 GLU 3 HG2 GLU 3 -4.057 9.296 -3.892 25 HG3 GLU 3 HG1 GLU 3 -4.058 7.717 -3.106 26 H THR 4 H THR 4 -5.913 8.063 0.345 27 HA THR 4 HA THR 4 -3.899 6.107 0.670 28 HB THR 4 HB THR 4 -5.731 7.168 2.796 29 HG1 THR 4 HG1 THR 4 -3.716 8.720 2.890 30 HG21 THR 4 HG21 THR 4 -4.229 5.389 3.552 31 HG22 THR 4 HG22 THR 4 -3.729 6.931 4.252 32 HG23 THR 4 HG23 THR 4 -2.845 6.255 2.885 33 H GLU 5 H GLU 5 -7.368 6.136 1.359 34 HA GLU 5 HA GLU 5 -7.567 3.605 2.532 35 HB2 GLU 5 HB2 GLU 5 -9.233 5.450 2.689 36 HB3 GLU 5 HB1 GLU 5 -9.671 5.138 1.020 37 HG2 GLU 5 HG2 GLU 5 -10.377 2.883 1.636 38 HG3 GLU 5 HG1 GLU 5 -9.960 3.226 3.315 39 H ILE 6 H ILE 6 -8.045 4.725 -0.790 40 HA ILE 6 HA ILE 6 -8.776 2.268 -1.964 41 HB ILE 6 HB ILE 6 -7.159 4.504 -3.224 42 HG12 ILE 6 HG12 ILE 6 -10.149 4.097 -3.326 43 HG13 ILE 6 HG11 ILE 6 -9.352 5.207 -2.214 44 HG21 ILE 6 HG21 ILE 6 -8.851 2.347 -4.499 45 HG22 ILE 6 HG22 ILE 6 -7.090 2.446 -4.541 46 HG23 ILE 6 HG23 ILE 6 -8.063 3.670 -5.358 47 HD11 ILE 6 HD11 ILE 6 -9.296 5.324 -5.211 48 HD12 ILE 6 HD12 ILE 6 -8.379 6.352 -4.119 49 HD13 ILE 6 HD13 ILE 6 -10.151 6.432 -4.115 50 H CYS 7 H CYS 7 -5.668 3.884 -1.722 51 HA CYS 7 HA CYS 7 -3.940 2.052 -2.822 52 HB2 CYS 7 HB2 CYS 7 -3.407 4.379 -1.955 53 HB3 CYS 7 HB1 CYS 7 -3.334 3.687 -0.345 54 H ARG 8 H ARG 8 -5.087 2.122 0.546 55 HA ARG 8 HA ARG 8 -3.653 -0.226 1.245 56 HB2 ARG 8 HB2 ARG 8 -4.250 1.290 3.019 57 HB3 ARG 8 HB1 ARG 8 -5.958 1.156 2.627 58 HG2 ARG 8 HG2 ARG 8 -5.405 -0.129 4.633 59 HG3 ARG 8 HG1 ARG 8 -5.954 -1.185 3.331 60 HD2 ARG 8 HD2 ARG 8 -3.567 -1.649 2.794 61 HD3 ARG 8 HD1 ARG 8 -3.112 -0.710 4.215 62 HE ARG 8 HE ARG 8 -4.870 -3.053 4.482 63 HH11 ARG 8 HH11 ARG 8 -1.820 -1.421 5.286 64 HH12 ARG 8 HH12 ARG 8 -1.359 -2.583 6.426 65 HH21 ARG 8 HH21 ARG 8 -4.215 -4.619 6.026 66 HH22 ARG 8 HH22 ARG 8 -2.706 -4.451 6.837 67 H GLN 9 H GLN 9 -6.994 0.390 0.308 68 HA GLN 9 HA GLN 9 -8.013 -2.137 0.897 69 HB2 GLN 9 HB2 GLN 9 -9.425 -0.146 0.497 70 HB3 GLN 9 HB1 GLN 9 -9.012 -0.221 -1.206 71 HG2 GLN 9 HG2 GLN 9 -11.217 -1.158 -0.786 72 HG3 GLN 9 HG1 GLN 9 -10.108 -2.372 -1.411 73 HE21 GLN 9 1HE2 GLN 9 -10.050 -1.294 1.944 74 HE22 GLN 9 2HE2 GLN 9 -10.651 -2.762 2.605 75 H TRP 10 H TRP 10 -6.585 -0.930 -2.103 76 HA TRP 10 HA TRP 10 -7.221 -3.068 -3.786 77 HB2 TRP 10 HB2 TRP 10 -6.171 -0.881 -4.486 78 HB3 TRP 10 HB1 TRP 10 -4.655 -1.471 -3.829 79 HD1 TRP 10 HD TRP 10 -7.102 -2.162 -6.718 80 HE1 TRP 10 HE1 TRP 10 -5.830 -3.418 -8.573 81 HE3 TRP 10 3HE TRP 10 -2.720 -2.929 -4.294 82 HZ2 TRP 10 HZ2 TRP 10 -3.283 -4.575 -8.959 83 HZ3 TRP 10 HZ3 TRP 10 -0.884 -4.121 -5.463 84 HH2 TRP 10 HH TRP 10 -1.173 -4.926 -7.750 85 H CYS 11 H CYS 11 -4.392 -2.655 -1.723 86 HA CYS 11 HA CYS 11 -3.382 -5.250 -2.352 87 HB2 CYS 11 HB2 CYS 11 -2.620 -3.241 -0.254 88 HB3 CYS 11 HB1 CYS 11 -1.744 -4.743 -0.549 89 H GLN 12 H GLN 12 -5.425 -3.913 0.128 90 HA GLN 12 HA GLN 12 -5.114 -5.971 2.019 91 HB2 GLN 12 HB2 GLN 12 -6.050 -3.748 2.560 92 HB3 GLN 12 HB1 GLN 12 -7.496 -4.157 1.647 93 HG2 GLN 12 HG2 GLN 12 -7.828 -4.432 4.057 94 HG3 GLN 12 HG1 GLN 12 -8.000 -5.960 3.191 95 HE21 GLN 12 1HE2 GLN 12 -6.415 -7.545 3.448 96 HE22 GLN 12 2HE2 GLN 12 -5.261 -7.475 4.747 97 H VAL 13 H VAL 13 -7.422 -5.447 -0.617 98 HA VAL 13 HA VAL 13 -8.790 -7.918 -0.025 99 HB VAL 13 HB VAL 13 -9.971 -5.862 -0.903 100 HG11 VAL 13 HG11 VAL 13 -9.999 -5.424 -3.303 101 HG12 VAL 13 HG12 VAL 13 -8.691 -6.587 -3.512 102 HG13 VAL 13 3HG1 VAL 13 -8.423 -5.121 -2.570 103 HG21 VAL 13 HG21 VAL 13 -11.102 -7.994 -0.953 104 HG22 VAL 13 HG22 VAL 13 -10.332 -8.394 -2.487 105 HG23 VAL 13 HG23 VAL 13 -11.505 -7.078 -2.408 106 H MET 14 H MET 14 -6.169 -6.875 -1.972 107 HA MET 14 HA MET 14 -6.045 -8.879 -3.935 108 HB2 MET 14 HB2 MET 14 -4.564 -6.949 -4.012 109 HB3 MET 14 HB1 MET 14 -3.844 -7.403 -2.477 110 HG2 MET 14 HG2 MET 14 -2.955 -9.447 -3.549 111 HG3 MET 14 HG1 MET 14 -3.590 -8.873 -5.091 112 HE1 MET 14 HE1 MET 14 0.313 -8.405 -5.341 113 HE2 MET 14 HE2 MET 14 -1.099 -9.207 -6.028 114 HE3 MET 14 3HE MET 14 -0.517 -9.659 -4.425 115 H LYS 15 H LYS 15 -4.458 -8.708 -0.751 116 HA LYS 15 HA LYS 15 -4.966 -11.488 -0.367 117 HB2 LYS 15 HB2 LYS 15 -2.836 -11.587 -1.594 118 HB3 LYS 15 HB1 LYS 15 -2.112 -10.477 -0.444 119 HG2 LYS 15 HG2 LYS 15 -1.451 -12.825 -0.047 120 HG3 LYS 15 HG1 LYS 15 -2.296 -12.116 1.330 121 HD2 LYS 15 HD2 LYS 15 -4.352 -13.236 0.683 122 HD3 LYS 15 HD1 LYS 15 -3.582 -13.882 -0.762 123 HE2 LYS 15 HE2 LYS 15 -2.800 -14.492 2.086 124 HE3 LYS 15 HE1 LYS 15 -3.755 -15.542 1.047 125 HZ1 LYS 15 HZ1 LYS 15 -0.928 -14.737 0.615 126 HZ2 LYS 15 HZ2 LYS 15 -1.819 -15.633 -0.478 127 HZ3 LYS 15 HZ3 LYS 15 -1.471 -16.266 1.043 128 HA PRO 16 HA PRO 16 -5.415 -9.311 3.582 129 HB2 PRO 16 HB2 PRO 16 -6.677 -11.940 4.163 130 HB3 PRO 16 HB1 PRO 16 -7.305 -10.315 4.460 131 HG2 PRO 16 HG2 PRO 16 -8.304 -11.823 2.504 132 HG3 PRO 16 HG1 PRO 16 -8.083 -10.076 2.289 133 HD2 PRO 16 HD2 PRO 16 -6.410 -12.335 1.272 134 HD3 PRO 16 HD1 PRO 16 -6.873 -10.819 0.469 135 H GLN 17 H GLN 17 -3.660 -9.377 4.795 136 HA GLN 17 HA GLN 17 -1.781 -9.969 5.773 137 HB2 GLN 17 HB2 GLN 17 -3.282 -12.534 6.277 138 HB3 GLN 17 HB1 GLN 17 -1.694 -12.198 6.953 139 HG2 GLN 17 HG2 GLN 17 -2.579 -10.278 8.128 140 HG3 GLN 17 HG1 GLN 17 -4.165 -10.548 7.405 141 HE21 GLN 17 1HE2 GLN 17 -5.075 -10.733 9.410 142 HE22 GLN 17 2HE2 GLN 17 -4.911 -12.129 10.394 143 H GLY 18 H GLY 18 -0.846 -9.721 3.750 144 HA2 GLY 18 HA2 GLY 18 0.113 -12.229 2.563 145 HA3 GLY 18 HA1 GLY 18 0.108 -10.656 1.764 146 H GLY 19 H GLY 19 2.388 -12.163 1.851 147 HA2 GLY 19 HA2 GLY 19 3.985 -10.987 3.993 148 HA3 GLY 19 HA1 GLY 19 4.455 -12.344 2.975 149 H GLU 20 H GLU 20 5.227 -11.974 0.927 150 HA GLU 20 HA GLU 20 6.949 -9.763 0.728 151 HB2 GLU 20 HB2 GLU 20 7.344 -12.047 -0.229 152 HB3 GLU 20 HB1 GLU 20 6.177 -11.669 -1.483 153 HG2 GLU 20 HG2 GLU 20 8.341 -11.343 -2.389 154 HG3 GLU 20 HG1 GLU 20 7.614 -9.757 -2.147 155 H GLU 21 H GLU 21 3.969 -10.533 -1.082 156 HA GLU 21 HA GLU 21 4.097 -8.252 -2.754 157 HB2 GLU 21 HB2 GLU 21 1.732 -9.961 -1.984 158 HB3 GLU 21 HB1 GLU 21 1.670 -8.668 -3.162 159 HG2 GLU 21 HG2 GLU 21 3.542 -10.994 -3.389 160 HG3 GLU 21 HG1 GLU 21 1.932 -10.947 -4.108 161 H GLN 22 H GLN 22 2.603 -8.803 0.350 162 HA GLN 22 HA GLN 22 1.272 -6.287 0.389 163 HB2 GLN 22 HB2 GLN 22 0.647 -8.273 1.790 164 HB3 GLN 22 HB1 GLN 22 2.072 -7.975 2.766 165 HG2 GLN 22 HG2 GLN 22 1.183 -5.788 3.390 166 HG3 GLN 22 HG1 GLN 22 -0.248 -6.091 2.405 167 HE21 GLN 22 1HE2 GLN 22 1.389 -6.821 5.332 168 HE22 GLN 22 2HE2 GLN 22 0.102 -7.695 6.081 169 H ARG 23 H ARG 23 4.442 -7.437 1.374 170 HA ARG 23 HA ARG 23 5.365 -5.157 2.716 171 HB2 ARG 23 HB2 ARG 23 6.487 -7.340 2.774 172 HB3 ARG 23 HB1 ARG 23 6.822 -7.213 1.059 173 HG2 ARG 23 HG2 ARG 23 8.229 -5.286 1.466 174 HG3 ARG 23 HG1 ARG 23 7.904 -5.421 3.198 175 HD2 ARG 23 HD2 ARG 23 9.170 -7.571 1.507 176 HD3 ARG 23 HD1 ARG 23 10.060 -6.459 2.545 177 HE ARG 23 HE ARG 23 8.607 -7.415 4.375 178 HH11 ARG 23 HH11 ARG 23 9.439 -9.402 1.528 179 HH12 ARG 23 HH12 ARG 23 9.619 -10.827 2.435 180 HH21 ARG 23 HH21 ARG 23 8.838 -9.374 5.577 181 HH22 ARG 23 HH22 ARG 23 9.254 -10.830 4.789 182 H ARG 24 H ARG 24 5.458 -6.177 -0.667 183 HA ARG 24 HA ARG 24 6.756 -3.988 -1.799 184 HB2 ARG 24 HB2 ARG 24 6.344 -5.905 -3.159 185 HB3 ARG 24 HB1 ARG 24 4.604 -5.809 -2.910 186 HG2 ARG 24 HG2 ARG 24 4.523 -3.757 -4.215 187 HG3 ARG 24 HG1 ARG 24 6.270 -3.795 -4.412 188 HD2 ARG 24 HD2 ARG 24 5.089 -4.586 -6.414 189 HD3 ARG 24 HD1 ARG 24 6.112 -5.829 -5.712 190 HE ARG 24 HE ARG 24 4.270 -7.091 -5.242 191 HH11 ARG 24 HH11 ARG 24 2.989 -3.826 -5.986 192 HH12 ARG 24 HH12 ARG 24 1.522 -4.408 -6.590 193 HH21 ARG 24 HH21 ARG 24 2.213 -7.852 -6.097 194 HH22 ARG 24 HH22 ARG 24 1.039 -6.752 -6.642 195 H CYS 25 H CYS 25 3.318 -4.535 -1.236 196 HA CYS 25 HA CYS 25 2.340 -2.133 -2.163 197 HB2 CYS 25 HB2 CYS 25 1.356 -3.988 -0.040 198 HB3 CYS 25 HB1 CYS 25 0.483 -2.519 -0.462 199 H GLN 26 H GLN 26 3.613 -2.862 1.048 200 HA GLN 26 HA GLN 26 3.001 -0.438 2.291 201 HB2 GLN 26 HB2 GLN 26 5.449 -2.154 2.647 202 HB3 GLN 26 HB1 GLN 26 4.944 -0.885 3.748 203 HG2 GLN 26 HG2 GLN 26 2.903 -2.128 4.216 204 HG3 GLN 26 HG1 GLN 26 3.438 -3.414 3.128 205 HE21 GLN 26 1HE2 GLN 26 3.520 -4.950 4.726 206 HE22 GLN 26 2HE2 GLN 26 4.687 -4.925 5.992 207 H GLN 27 H GLN 27 5.871 -1.371 0.483 208 HA GLN 27 HA GLN 27 7.206 1.102 0.693 209 HB2 GLN 27 HB2 GLN 27 8.427 -0.900 0.152 210 HB3 GLN 27 HB1 GLN 27 7.475 -1.137 -1.306 211 HG2 GLN 27 HG2 GLN 27 8.429 0.889 -2.267 212 HG3 GLN 27 HG1 GLN 27 9.375 1.144 -0.802 213 HE21 GLN 27 1HE2 GLN 27 11.296 1.021 -1.924 214 HE22 GLN 27 2HE2 GLN 27 11.908 -0.471 -2.541 215 H GLU 28 H GLU 28 5.245 -0.295 -1.925 216 HA GLU 28 HA GLU 28 5.479 1.868 -3.673 217 HB2 GLU 28 HB2 GLU 28 3.198 -0.085 -3.419 218 HB3 GLU 28 HB1 GLU 28 3.408 1.041 -4.746 219 HG2 GLU 28 HG2 GLU 28 5.581 -0.086 -5.242 220 HG3 GLU 28 HG1 GLU 28 5.150 -1.298 -4.031 221 H CYS 29 H CYS 29 3.005 1.174 -1.217 222 HA CYS 29 HA CYS 29 1.378 3.335 -1.925 223 HB2 CYS 29 HB2 CYS 29 0.762 1.309 -0.470 224 HB3 CYS 29 HB1 CYS 29 1.504 2.192 0.860 225 H GLU 30 H GLU 30 4.012 3.084 0.474 226 HA GLU 30 HA GLU 30 3.579 5.640 1.568 227 HB2 GLU 30 HB2 GLU 30 6.135 4.075 1.405 228 HB3 GLU 30 HB1 GLU 30 5.898 5.516 2.375 229 HG2 GLU 30 HG2 GLU 30 4.130 4.299 3.616 230 HG3 GLU 30 HG1 GLU 30 4.569 2.850 2.708 231 H GLU 31 H GLU 31 5.523 4.578 -1.174 232 HA GLU 31 HA GLU 31 6.654 7.226 -1.387 233 HB2 GLU 31 HB2 GLU 31 7.075 4.863 -3.213 234 HB3 GLU 31 HB1 GLU 31 8.035 6.335 -3.166 235 HG2 GLU 31 HG2 GLU 31 7.854 4.206 -1.039 236 HG3 GLU 31 HG1 GLU 31 9.246 4.598 -2.041 237 H ARG 32 H ARG 32 4.177 5.376 -2.972 238 HA ARG 32 HA ARG 32 3.958 7.146 -5.225 239 HB2 ARG 32 HB2 ARG 32 3.383 4.727 -5.283 240 HB3 ARG 32 HB1 ARG 32 2.047 5.057 -4.208 241 HG2 ARG 32 HG2 ARG 32 0.932 6.354 -5.881 242 HG3 ARG 32 HG1 ARG 32 2.335 6.243 -6.954 243 HD2 ARG 32 HD2 ARG 32 0.667 3.933 -5.975 244 HD3 ARG 32 HD1 ARG 32 0.624 4.623 -7.599 245 HE ARG 32 HE ARG 32 3.151 4.037 -7.450 246 HH11 ARG 32 HH11 ARG 32 0.436 2.007 -6.399 247 HH12 ARG 32 HH12 ARG 32 1.236 0.530 -6.671 248 HH21 ARG 32 HH21 ARG 32 4.263 2.001 -7.794 249 HH22 ARG 32 HH22 ARG 32 3.508 0.525 -7.444 250 H LEU 33 H LEU 33 2.141 6.586 -2.246 251 HA LEU 33 HA LEU 33 0.249 8.675 -2.838 252 HB2 LEU 33 HB2 LEU 33 -0.467 6.739 -1.616 253 HB3 LEU 33 HB1 LEU 33 0.787 6.972 -0.423 254 HG LEU 33 HG LEU 33 -0.366 9.101 0.233 255 HD11 LEU 33 HD11 LEU 33 -1.655 9.458 -1.784 256 HD12 LEU 33 HD12 LEU 33 -2.703 9.363 -0.368 257 HD13 LEU 33 HD13 LEU 33 -2.581 7.990 -1.469 258 HD21 LEU 33 HD21 LEU 33 -1.830 6.499 0.509 259 HD22 LEU 33 HD22 LEU 33 -2.095 7.928 1.506 260 HD23 LEU 33 HD23 LEU 33 -0.539 7.102 1.546 261 H ARG 34 H ARG 34 2.892 8.113 -0.559 262 HA ARG 34 HA ARG 34 4.123 9.375 0.757 263 HB2 ARG 34 HB2 ARG 34 3.501 11.489 -1.286 264 HB3 ARG 34 HB1 ARG 34 4.560 11.791 0.076 265 HG2 ARG 34 HG2 ARG 34 5.942 9.839 -0.740 266 HG3 ARG 34 HG1 ARG 34 4.964 9.888 -2.208 267 HD2 ARG 34 HD2 ARG 34 7.016 11.166 -2.502 268 HD3 ARG 34 HD1 ARG 34 5.604 12.223 -2.551 269 HE ARG 34 HE ARG 34 6.649 12.038 0.069 270 HH11 ARG 34 HH11 ARG 34 7.315 13.578 -3.046 271 HH12 ARG 34 HH12 ARG 34 8.095 14.935 -2.377 272 HH21 ARG 34 HH21 ARG 34 7.735 13.934 1.000 273 HH22 ARG 34 HH22 ARG 34 8.350 15.143 -0.007 274 H ASP 35 H ASP 35 4.190 11.507 2.039 275 HA ASP 35 HA ASP 35 1.707 12.722 2.598 276 HB2 ASP 35 HB2 ASP 35 1.535 10.693 4.057 277 HB3 ASP 35 HB1 ASP 35 3.035 11.174 4.845 Start of MODEL 7 1 H PCA 1 H PGL 1 -5.764 10.664 4.047 2 HA PCA 1 HA PGL 1 -4.959 8.504 5.303 3 HB2 PCA 1 HB1 PGL 1 -5.893 8.257 7.357 4 HB3 PCA 1 HB2 PGL 1 -7.534 8.396 6.665 5 HG2 PCA 1 HG1 PGL 1 -6.001 10.428 8.076 6 HG3 PCA 1 HG2 PGL 1 -7.667 10.539 7.408 7 H LYS 2 H LYS 2 -7.582 9.815 3.579 8 HA LYS 2 HA LYS 2 -9.019 7.423 3.109 9 HB2 LYS 2 HB2 LYS 2 -9.955 9.729 2.836 10 HB3 LYS 2 HB1 LYS 2 -8.919 9.925 1.430 11 HG2 LYS 2 HG2 LYS 2 -10.026 8.068 0.345 12 HG3 LYS 2 HG1 LYS 2 -11.081 7.881 1.750 13 HD2 LYS 2 HD2 LYS 2 -11.905 10.179 1.397 14 HD3 LYS 2 HD1 LYS 2 -10.899 10.297 -0.048 15 HE2 LYS 2 HE2 LYS 2 -12.108 8.375 -1.008 16 HE3 LYS 2 HE1 LYS 2 -13.152 8.347 0.411 17 HZ1 LYS 2 HZ1 LYS 2 -14.208 9.524 -1.405 18 HZ2 LYS 2 HZ2 LYS 2 -12.910 10.590 -1.520 19 HZ3 LYS 2 HZ3 LYS 2 -13.876 10.598 -0.153 20 H GLU 3 H GLU 3 -6.424 9.133 1.483 21 HA GLU 3 HA GLU 3 -6.379 7.472 -0.802 22 HB2 GLU 3 HB2 GLU 3 -4.254 9.253 0.378 23 HB3 GLU 3 HB1 GLU 3 -4.053 8.390 -1.132 24 HG2 GLU 3 HG2 GLU 3 -6.000 9.595 -2.042 25 HG3 GLU 3 HG1 GLU 3 -6.117 10.490 -0.527 26 H THR 4 H THR 4 -5.120 7.209 2.291 27 HA THR 4 HA THR 4 -3.293 5.076 1.878 28 HB THR 4 HB THR 4 -4.866 5.760 4.340 29 HG1 THR 4 HG1 THR 4 -2.267 6.608 4.242 30 HG21 THR 4 HG21 THR 4 -2.211 4.350 4.010 31 HG22 THR 4 HG22 THR 4 -3.734 3.586 4.468 32 HG23 THR 4 HG23 THR 4 -2.966 4.747 5.554 33 H GLU 5 H GLU 5 -6.680 5.263 2.926 34 HA GLU 5 HA GLU 5 -7.100 2.525 3.316 35 HB2 GLU 5 HB2 GLU 5 -9.112 4.668 2.647 36 HB3 GLU 5 HB1 GLU 5 -9.488 3.078 3.295 37 HG2 GLU 5 HG2 GLU 5 -7.900 5.235 4.667 38 HG3 GLU 5 HG1 GLU 5 -9.548 4.739 5.046 39 H ILE 6 H ILE 6 -7.903 4.575 0.545 40 HA ILE 6 HA ILE 6 -9.070 2.653 -1.140 41 HB ILE 6 HB ILE 6 -7.277 4.955 -1.964 42 HG12 ILE 6 HG12 ILE 6 -10.290 4.938 -1.727 43 HG13 ILE 6 HG11 ILE 6 -9.209 5.594 -0.501 44 HG21 ILE 6 HG21 ILE 6 -7.636 3.392 -3.794 45 HG22 ILE 6 HG22 ILE 6 -8.512 4.891 -4.099 46 HG23 ILE 6 HG23 ILE 6 -9.377 3.461 -3.540 47 HD11 ILE 6 HD11 ILE 6 -10.085 7.357 -1.912 48 HD12 ILE 6 HD12 ILE 6 -9.439 6.528 -3.340 49 HD13 ILE 6 HD13 ILE 6 -8.338 7.159 -2.114 50 H CYS 7 H CYS 7 -5.769 3.787 -1.012 51 HA CYS 7 HA CYS 7 -4.621 2.083 -2.878 52 HB2 CYS 7 HB2 CYS 7 -3.521 4.074 -2.143 53 HB3 CYS 7 HB1 CYS 7 -3.444 3.484 -0.492 54 H ARG 8 H ARG 8 -4.772 1.655 0.688 55 HA ARG 8 HA ARG 8 -3.388 -0.797 0.608 56 HB2 ARG 8 HB2 ARG 8 -3.377 0.403 2.668 57 HB3 ARG 8 HB1 ARG 8 -5.134 0.423 2.731 58 HG2 ARG 8 HG2 ARG 8 -4.225 -1.195 4.324 59 HG3 ARG 8 HG1 ARG 8 -5.162 -1.999 3.070 60 HD2 ARG 8 HD2 ARG 8 -3.052 -2.515 1.886 61 HD3 ARG 8 HD1 ARG 8 -2.151 -1.824 3.230 62 HE ARG 8 HE ARG 8 -3.837 -4.225 3.325 63 HH11 ARG 8 HH11 ARG 8 -1.275 -2.238 4.761 64 HH12 ARG 8 HH12 ARG 8 -0.719 -3.478 5.779 65 HH21 ARG 8 HH21 ARG 8 -3.096 -5.885 4.753 66 HH22 ARG 8 HH22 ARG 8 -1.803 -5.589 5.832 67 H GLN 9 H GLN 9 -6.842 -0.033 0.624 68 HA GLN 9 HA GLN 9 -7.857 -2.576 1.018 69 HB2 GLN 9 HB2 GLN 9 -9.149 -0.446 0.969 70 HB3 GLN 9 HB1 GLN 9 -9.003 -0.446 -0.780 71 HG2 GLN 9 HG2 GLN 9 -10.245 -2.525 -0.898 72 HG3 GLN 9 HG1 GLN 9 -10.364 -2.555 0.862 73 HE21 GLN 9 1HE2 GLN 9 -11.637 -1.027 1.890 74 HE22 GLN 9 2HE2 GLN 9 -12.889 -0.173 1.071 75 H TRP 10 H TRP 10 -6.665 -1.041 -1.877 76 HA TRP 10 HA TRP 10 -7.505 -2.867 -3.817 77 HB2 TRP 10 HB2 TRP 10 -6.457 -0.584 -4.182 78 HB3 TRP 10 HB1 TRP 10 -4.910 -1.321 -3.809 79 HD1 TRP 10 HD TRP 10 -7.603 -1.235 -6.486 80 HE1 TRP 10 HE1 TRP 10 -6.633 -2.226 -8.666 81 HE3 TRP 10 3HE TRP 10 -3.118 -2.915 -4.713 82 HZ2 TRP 10 HZ2 TRP 10 -4.298 -3.515 -9.510 83 HZ3 TRP 10 HZ3 TRP 10 -1.570 -4.012 -6.275 84 HH2 TRP 10 HH TRP 10 -2.152 -4.306 -8.624 85 H CYS 11 H CYS 11 -4.474 -2.695 -1.985 86 HA CYS 11 HA CYS 11 -3.469 -5.140 -3.048 87 HB2 CYS 11 HB2 CYS 11 -2.574 -3.333 -0.825 88 HB3 CYS 11 HB1 CYS 11 -1.742 -4.840 -1.197 89 H GLN 12 H GLN 12 -5.406 -4.297 -0.318 90 HA GLN 12 HA GLN 12 -4.930 -6.621 1.240 91 HB2 GLN 12 HB2 GLN 12 -5.952 -4.436 2.033 92 HB3 GLN 12 HB1 GLN 12 -7.435 -4.935 1.232 93 HG2 GLN 12 HG2 GLN 12 -7.730 -5.515 3.477 94 HG3 GLN 12 HG1 GLN 12 -7.331 -7.023 2.661 95 HE21 GLN 12 1HE2 GLN 12 -7.078 -6.319 5.422 96 HE22 GLN 12 2HE2 GLN 12 -5.433 -6.533 5.870 97 H VAL 13 H VAL 13 -7.432 -5.715 -1.127 98 HA VAL 13 HA VAL 13 -8.687 -8.293 -0.961 99 HB VAL 13 HB VAL 13 -9.972 -6.227 -1.536 100 HG11 VAL 13 HG11 VAL 13 -9.906 -5.327 -3.812 101 HG12 VAL 13 HG12 VAL 13 -8.491 -6.332 -4.139 102 HG13 VAL 13 3HG1 VAL 13 -8.410 -5.068 -2.914 103 HG21 VAL 13 HG21 VAL 13 -11.345 -7.183 -3.355 104 HG22 VAL 13 HG22 VAL 13 -10.960 -8.359 -2.101 105 HG23 VAL 13 HG23 VAL 13 -10.090 -8.392 -3.635 106 H MET 14 H MET 14 -6.089 -6.940 -2.675 107 HA MET 14 HA MET 14 -6.010 -8.734 -4.886 108 HB2 MET 14 HB2 MET 14 -4.795 -6.558 -4.838 109 HB3 MET 14 HB1 MET 14 -3.750 -7.208 -3.589 110 HG2 MET 14 HG2 MET 14 -2.652 -7.258 -5.753 111 HG3 MET 14 HG1 MET 14 -2.906 -8.887 -5.133 112 HE1 MET 14 HE1 MET 14 -4.168 -6.143 -7.639 113 HE2 MET 14 HE2 MET 14 -5.657 -6.542 -6.774 114 HE3 MET 14 3HE MET 14 -5.471 -6.987 -8.468 115 H LYS 15 H LYS 15 -4.315 -8.620 -1.752 116 HA LYS 15 HA LYS 15 -4.154 -11.484 -1.761 117 HB2 LYS 15 HB2 LYS 15 -2.129 -10.753 -2.990 118 HB3 LYS 15 HB1 LYS 15 -1.668 -9.770 -1.611 119 HG2 LYS 15 HG2 LYS 15 -0.404 -11.843 -1.665 120 HG3 LYS 15 HG1 LYS 15 -1.451 -11.786 -0.245 121 HD2 LYS 15 HD2 LYS 15 -3.057 -13.235 -1.317 122 HD3 LYS 15 HD1 LYS 15 -2.128 -13.226 -2.815 123 HE2 LYS 15 HE2 LYS 15 -1.231 -14.334 -0.156 124 HE3 LYS 15 HE1 LYS 15 -1.777 -15.273 -1.535 125 HZ1 LYS 15 HZ1 LYS 15 0.662 -15.156 -1.361 126 HZ2 LYS 15 HZ2 LYS 15 0.622 -13.494 -1.630 127 HZ3 LYS 15 HZ3 LYS 15 0.079 -14.548 -2.808 128 HA PRO 16 HA PRO 16 -5.115 -10.173 2.518 129 HB2 PRO 16 HB2 PRO 16 -5.128 -13.148 2.717 130 HB3 PRO 16 HB1 PRO 16 -6.327 -11.994 3.315 131 HG2 PRO 16 HG2 PRO 16 -6.850 -13.443 1.168 132 HG3 PRO 16 HG1 PRO 16 -7.298 -11.726 1.217 133 HD2 PRO 16 HD2 PRO 16 -4.984 -13.037 -0.148 134 HD3 PRO 16 HD1 PRO 16 -6.048 -11.727 -0.728 135 H GLN 17 H GLN 17 -3.778 -10.102 4.215 136 HA GLN 17 HA GLN 17 -1.844 -9.990 5.351 137 HB2 GLN 17 HB2 GLN 17 -1.271 -12.710 4.128 138 HB3 GLN 17 HB1 GLN 17 -0.263 -11.952 5.350 139 HG2 GLN 17 HG2 GLN 17 -2.122 -12.000 6.925 140 HG3 GLN 17 HG1 GLN 17 -3.149 -12.730 5.693 141 HE21 GLN 17 1HE2 GLN 17 -2.817 -14.868 5.123 142 HE22 GLN 17 2HE2 GLN 17 -1.889 -15.946 6.096 143 H GLY 18 H GLY 18 -0.835 -11.529 2.309 144 HA2 GLY 18 HA2 GLY 18 0.224 -10.559 0.534 145 HA3 GLY 18 HA1 GLY 18 0.367 -9.054 1.417 146 H GLY 19 H GLY 19 1.723 -9.711 3.550 147 HA2 GLY 19 HA2 GLY 19 3.829 -10.231 4.406 148 HA3 GLY 19 HA1 GLY 19 3.952 -11.472 3.162 149 H GLU 20 H GLU 20 5.491 -11.166 1.699 150 HA GLU 20 HA GLU 20 6.950 -8.730 1.571 151 HB2 GLU 20 HB2 GLU 20 6.971 -11.143 -0.235 152 HB3 GLU 20 HB1 GLU 20 8.007 -9.746 -0.487 153 HG2 GLU 20 HG2 GLU 20 7.983 -11.534 1.921 154 HG3 GLU 20 HG1 GLU 20 9.205 -11.500 0.648 155 H GLU 21 H GLU 21 4.249 -10.012 -0.139 156 HA GLU 21 HA GLU 21 4.351 -8.165 -2.298 157 HB2 GLU 21 HB2 GLU 21 2.041 -9.752 -1.201 158 HB3 GLU 21 HB1 GLU 21 2.040 -8.876 -2.728 159 HG2 GLU 21 HG2 GLU 21 3.885 -10.263 -3.501 160 HG3 GLU 21 HG1 GLU 21 3.813 -11.178 -1.995 161 H GLN 22 H GLN 22 3.057 -8.156 0.911 162 HA GLN 22 HA GLN 22 1.406 -5.843 0.512 163 HB2 GLN 22 HB2 GLN 22 1.291 -7.706 2.392 164 HB3 GLN 22 HB1 GLN 22 2.454 -6.660 3.177 165 HG2 GLN 22 HG2 GLN 22 0.212 -6.176 3.947 166 HG3 GLN 22 HG1 GLN 22 0.895 -4.799 3.075 167 HE21 GLN 22 1HE2 GLN 22 -1.352 -7.427 2.909 168 HE22 GLN 22 2HE2 GLN 22 -2.309 -6.831 1.600 169 H ARG 23 H ARG 23 4.576 -6.621 1.727 170 HA ARG 23 HA ARG 23 5.315 -4.021 2.503 171 HB2 ARG 23 HB2 ARG 23 6.996 -6.399 1.694 172 HB3 ARG 23 HB1 ARG 23 7.662 -4.916 2.379 173 HG2 ARG 23 HG2 ARG 23 6.433 -5.219 4.403 174 HG3 ARG 23 HG1 ARG 23 5.567 -6.590 3.726 175 HD2 ARG 23 HD2 ARG 23 7.642 -7.864 3.659 176 HD3 ARG 23 HD1 ARG 23 8.522 -6.467 4.297 177 HE ARG 23 HE ARG 23 6.916 -6.636 6.218 178 HH11 ARG 23 HH11 ARG 23 8.145 -9.511 4.527 179 HH12 ARG 23 HH12 ARG 23 7.806 -10.553 5.820 180 HH21 ARG 23 HH21 ARG 23 6.521 -8.076 7.989 181 HH22 ARG 23 HH22 ARG 23 6.915 -9.730 7.848 182 H ARG 24 H ARG 24 5.643 -5.753 -0.533 183 HA ARG 24 HA ARG 24 6.927 -3.688 -1.952 184 HB2 ARG 24 HB2 ARG 24 6.791 -5.960 -2.820 185 HB3 ARG 24 HB1 ARG 24 5.045 -5.836 -2.936 186 HG2 ARG 24 HG2 ARG 24 5.223 -4.200 -4.688 187 HG3 ARG 24 HG1 ARG 24 6.978 -4.138 -4.493 188 HD2 ARG 24 HD2 ARG 24 6.316 -5.519 -6.410 189 HD3 ARG 24 HD1 ARG 24 7.167 -6.437 -5.170 190 HE ARG 24 HE ARG 24 4.261 -6.476 -5.104 191 HH11 ARG 24 HH11 ARG 24 7.257 -8.178 -5.907 192 HH12 ARG 24 HH12 ARG 24 6.530 -9.699 -6.039 193 HH21 ARG 24 HH21 ARG 24 3.245 -8.596 -5.337 194 HH22 ARG 24 HH22 ARG 24 4.201 -9.947 -5.713 195 H CYS 25 H CYS 25 3.498 -4.461 -1.502 196 HA CYS 25 HA CYS 25 2.441 -2.305 -2.916 197 HB2 CYS 25 HB2 CYS 25 1.420 -4.060 -0.744 198 HB3 CYS 25 HB1 CYS 25 0.531 -2.590 -1.114 199 H GLN 26 H GLN 26 3.509 -2.537 0.432 200 HA GLN 26 HA GLN 26 2.700 -0.052 1.346 201 HB2 GLN 26 HB2 GLN 26 3.587 -1.823 2.785 202 HB3 GLN 26 HB1 GLN 26 5.168 -1.647 2.046 203 HG2 GLN 26 HG2 GLN 26 5.353 0.600 2.970 204 HG3 GLN 26 HG1 GLN 26 3.754 0.430 3.700 205 HE21 GLN 26 1HE2 GLN 26 3.495 -0.976 5.427 206 HE22 GLN 26 2HE2 GLN 26 4.829 -1.570 6.339 207 H GLN 27 H GLN 27 5.704 -1.012 -0.257 208 HA GLN 27 HA GLN 27 7.087 1.417 -0.312 209 HB2 GLN 27 HB2 GLN 27 6.940 -0.609 -2.535 210 HB3 GLN 27 HB1 GLN 27 8.217 0.570 -2.299 211 HG2 GLN 27 HG2 GLN 27 8.922 -0.554 -0.279 212 HG3 GLN 27 HG1 GLN 27 7.581 -1.687 -0.413 213 HE21 GLN 27 1HE2 GLN 27 7.911 -1.889 -3.379 214 HE22 GLN 27 2HE2 GLN 27 9.310 -2.848 -3.599 215 H GLU 28 H GLU 28 4.901 0.045 -2.723 216 HA GLU 28 HA GLU 28 4.903 2.241 -4.477 217 HB2 GLU 28 HB2 GLU 28 2.859 0.052 -4.138 218 HB3 GLU 28 HB1 GLU 28 2.980 1.133 -5.518 219 HG2 GLU 28 HG2 GLU 28 5.054 -0.862 -4.644 220 HG3 GLU 28 HG1 GLU 28 3.956 -1.041 -6.009 221 H CYS 29 H CYS 29 2.778 1.301 -1.850 222 HA CYS 29 HA CYS 29 0.760 3.190 -2.307 223 HB2 CYS 29 HB2 CYS 29 0.789 1.080 -0.778 224 HB3 CYS 29 HB1 CYS 29 1.431 2.179 0.439 225 H GLU 30 H GLU 30 3.647 3.252 -0.217 226 HA GLU 30 HA GLU 30 3.218 5.800 0.851 227 HB2 GLU 30 HB2 GLU 30 5.770 4.272 0.344 228 HB3 GLU 30 HB1 GLU 30 5.712 5.798 1.210 229 HG2 GLU 30 HG2 GLU 30 4.355 3.243 2.043 230 HG3 GLU 30 HG1 GLU 30 5.848 3.890 2.719 231 H GLU 31 H GLU 31 5.015 4.704 -1.983 232 HA GLU 31 HA GLU 31 5.994 7.195 -2.830 233 HB2 GLU 31 HB2 GLU 31 6.845 5.004 -3.586 234 HB3 GLU 31 HB1 GLU 31 5.350 4.728 -4.454 235 HG2 GLU 31 HG2 GLU 31 5.848 6.432 -6.022 236 HG3 GLU 31 HG1 GLU 31 7.207 7.010 -5.058 237 H ARG 32 H ARG 32 3.029 5.518 -3.579 238 HA ARG 32 HA ARG 32 1.906 7.292 -5.433 239 HB2 ARG 32 HB2 ARG 32 1.003 5.096 -5.127 240 HB3 ARG 32 HB1 ARG 32 0.728 5.383 -3.423 241 HG2 ARG 32 HG2 ARG 32 -1.050 6.945 -3.955 242 HG3 ARG 32 HG1 ARG 32 -0.753 6.717 -5.680 243 HD2 ARG 32 HD2 ARG 32 -1.334 4.417 -5.552 244 HD3 ARG 32 HD1 ARG 32 -1.463 4.476 -3.794 245 HE ARG 32 HE ARG 32 -3.274 6.275 -4.576 246 HH11 ARG 32 HH11 ARG 32 -2.685 2.957 -5.665 247 HH12 ARG 32 HH12 ARG 32 -4.309 2.592 -5.990 248 HH21 ARG 32 HH21 ARG 32 -5.574 5.753 -4.991 249 HH22 ARG 32 HH22 ARG 32 -5.970 4.212 -5.600 250 H LEU 33 H LEU 33 1.715 7.135 -1.923 251 HA LEU 33 HA LEU 33 -0.123 9.263 -1.592 252 HB2 LEU 33 HB2 LEU 33 0.270 7.450 0.034 253 HB3 LEU 33 HB1 LEU 33 1.862 8.103 0.350 254 HG LEU 33 HG LEU 33 0.756 10.197 1.157 255 HD11 LEU 33 HD11 LEU 33 -1.373 9.963 0.028 256 HD12 LEU 33 HD12 LEU 33 -1.608 10.055 1.774 257 HD13 LEU 33 HD13 LEU 33 -1.722 8.503 0.952 258 HD21 LEU 33 HD21 LEU 33 1.595 8.499 2.689 259 HD22 LEU 33 HD22 LEU 33 0.059 7.638 2.583 260 HD23 LEU 33 HD23 LEU 33 0.124 9.246 3.308 261 H ARG 34 H ARG 34 3.424 9.050 -1.217 262 HA ARG 34 HA ARG 34 3.860 11.780 -1.952 263 HB2 ARG 34 HB2 ARG 34 3.062 12.070 0.372 264 HB3 ARG 34 HB1 ARG 34 4.305 10.963 0.926 265 HG2 ARG 34 HG2 ARG 34 5.626 12.952 -0.557 266 HG3 ARG 34 HG1 ARG 34 4.466 13.783 0.481 267 HD2 ARG 34 HD2 ARG 34 6.523 13.575 1.682 268 HD3 ARG 34 HD1 ARG 34 5.353 12.473 2.402 269 HE ARG 34 HE ARG 34 7.397 11.558 0.476 270 HH11 ARG 34 HH11 ARG 34 5.726 11.157 3.564 271 HH12 ARG 34 HH12 ARG 34 6.601 9.766 3.989 272 HH21 ARG 34 HH21 ARG 34 8.577 9.690 1.047 273 HH22 ARG 34 HH22 ARG 34 8.295 8.896 2.531 274 H ASP 35 H ASP 35 5.894 11.801 -2.831 275 HA ASP 35 HA ASP 35 7.634 9.587 -2.097 276 HB2 ASP 35 HB2 ASP 35 7.300 9.969 -4.518 277 HB3 ASP 35 HB1 ASP 35 7.961 11.594 -4.341 Start of MODEL 8 1 H PCA 1 H PGL 1 -5.178 10.416 3.928 2 HA PCA 1 HA PGL 1 -4.700 8.280 5.365 3 HB2 PCA 1 HB1 PGL 1 -5.683 8.315 7.410 4 HB3 PCA 1 HB2 PGL 1 -7.293 8.529 6.668 5 HG2 PCA 1 HG1 PGL 1 -5.592 10.540 7.920 6 HG3 PCA 1 HG2 PGL 1 -7.254 10.717 7.260 7 H LYS 2 H LYS 2 -7.303 9.707 3.620 8 HA LYS 2 HA LYS 2 -8.754 7.293 3.124 9 HB2 LYS 2 HB2 LYS 2 -8.573 9.824 1.509 10 HB3 LYS 2 HB1 LYS 2 -9.759 8.557 1.279 11 HG2 LYS 2 HG2 LYS 2 -10.647 9.028 3.524 12 HG3 LYS 2 HG1 LYS 2 -9.479 10.334 3.691 13 HD2 LYS 2 HD2 LYS 2 -11.529 10.203 1.472 14 HD3 LYS 2 HD1 LYS 2 -11.811 11.018 2.997 15 HE2 LYS 2 HE2 LYS 2 -11.197 12.623 1.295 16 HE3 LYS 2 HE1 LYS 2 -9.946 12.557 2.522 17 HZ1 LYS 2 HZ1 LYS 2 -9.204 12.704 0.154 18 HZ2 LYS 2 HZ2 LYS 2 -9.719 11.132 -0.107 19 HZ3 LYS 2 HZ3 LYS 2 -8.479 11.455 0.985 20 H GLU 3 H GLU 3 -6.260 9.078 1.634 21 HA GLU 3 HA GLU 3 -5.878 7.931 -0.852 22 HB2 GLU 3 HB2 GLU 3 -3.680 8.881 1.002 23 HB3 GLU 3 HB1 GLU 3 -3.589 8.782 -0.741 24 HG2 GLU 3 HG2 GLU 3 -3.802 11.081 -0.114 25 HG3 GLU 3 HG1 GLU 3 -5.312 10.589 -0.872 26 H THR 4 H THR 4 -4.381 7.202 2.122 27 HA THR 4 HA THR 4 -2.960 4.949 1.230 28 HB THR 4 HB THR 4 -2.737 4.721 3.835 29 HG1 THR 4 HG1 THR 4 -3.707 6.257 4.900 30 HG21 THR 4 HG21 THR 4 -0.953 5.486 2.300 31 HG22 THR 4 HG22 THR 4 -0.974 6.436 3.785 32 HG23 THR 4 HG23 THR 4 -1.658 7.103 2.303 33 H GLU 5 H GLU 5 -6.053 5.426 2.879 34 HA GLU 5 HA GLU 5 -6.577 2.811 3.713 35 HB2 GLU 5 HB2 GLU 5 -7.951 4.761 4.326 36 HB3 GLU 5 HB1 GLU 5 -8.548 4.849 2.676 37 HG2 GLU 5 HG2 GLU 5 -9.431 2.519 2.984 38 HG3 GLU 5 HG1 GLU 5 -9.037 2.684 4.695 39 H ILE 6 H ILE 6 -7.531 4.443 0.722 40 HA ILE 6 HA ILE 6 -8.762 2.279 -0.593 41 HB ILE 6 HB ILE 6 -7.231 4.593 -1.808 42 HG12 ILE 6 HG12 ILE 6 -10.199 4.391 -1.290 43 HG13 ILE 6 HG11 ILE 6 -9.073 5.242 -0.234 44 HG21 ILE 6 HG21 ILE 6 -8.648 4.221 -3.788 45 HG22 ILE 6 HG22 ILE 6 -9.335 2.794 -3.007 46 HG23 ILE 6 HG23 ILE 6 -7.624 2.830 -3.429 47 HD11 ILE 6 HD11 ILE 6 -9.627 5.870 -3.115 48 HD12 ILE 6 HD12 ILE 6 -8.445 6.667 -2.081 49 HD13 ILE 6 HD13 ILE 6 -10.172 6.804 -1.709 50 H CYS 7 H CYS 7 -5.564 3.627 -0.833 51 HA CYS 7 HA CYS 7 -4.347 1.919 -2.608 52 HB2 CYS 7 HB2 CYS 7 -3.414 4.030 -1.764 53 HB3 CYS 7 HB1 CYS 7 -3.166 3.287 -0.197 54 H ARG 8 H ARG 8 -4.457 1.593 0.944 55 HA ARG 8 HA ARG 8 -3.195 -0.885 1.235 56 HB2 ARG 8 HB2 ARG 8 -3.536 0.485 3.139 57 HB3 ARG 8 HB1 ARG 8 -5.249 0.615 2.830 58 HG2 ARG 8 HG2 ARG 8 -4.903 -0.757 4.769 59 HG3 ARG 8 HG1 ARG 8 -5.510 -1.765 3.468 60 HD2 ARG 8 HD2 ARG 8 -2.575 -1.565 4.063 61 HD3 ARG 8 HD1 ARG 8 -3.626 -2.634 4.976 62 HE ARG 8 HE ARG 8 -3.831 -3.038 2.149 63 HH11 ARG 8 HH11 ARG 8 -1.872 -3.691 4.988 64 HH12 ARG 8 HH12 ARG 8 -1.310 -5.212 4.493 65 HH21 ARG 8 HH21 ARG 8 -3.050 -5.187 1.375 66 HH22 ARG 8 HH22 ARG 8 -1.998 -6.067 2.381 67 H GLN 9 H GLN 9 -6.589 -0.043 0.828 68 HA GLN 9 HA GLN 9 -7.618 -2.601 1.213 69 HB2 GLN 9 HB2 GLN 9 -8.876 -0.462 1.382 70 HB3 GLN 9 HB1 GLN 9 -8.848 -0.354 -0.368 71 HG2 GLN 9 HG2 GLN 9 -10.181 -2.348 -0.554 72 HG3 GLN 9 HG1 GLN 9 -10.119 -2.588 1.192 73 HE21 GLN 9 1HE2 GLN 9 -11.480 -0.738 -1.373 74 HE22 GLN 9 2HE2 GLN 9 -12.677 0.076 -0.438 75 H TRP 10 H TRP 10 -6.581 -0.949 -1.725 76 HA TRP 10 HA TRP 10 -7.449 -2.758 -3.662 77 HB2 TRP 10 HB2 TRP 10 -6.379 -0.555 -4.144 78 HB3 TRP 10 HB1 TRP 10 -4.834 -1.217 -3.632 79 HD1 TRP 10 HD TRP 10 -7.288 -1.235 -6.532 80 HE1 TRP 10 HE1 TRP 10 -6.178 -2.325 -8.573 81 HE3 TRP 10 3HE TRP 10 -3.021 -2.994 -4.335 82 HZ2 TRP 10 HZ2 TRP 10 -3.831 -3.741 -9.189 83 HZ3 TRP 10 HZ3 TRP 10 -1.396 -4.209 -5.726 84 HH2 TRP 10 HH TRP 10 -1.797 -4.574 -8.103 85 H CYS 11 H CYS 11 -4.334 -2.668 -2.000 86 HA CYS 11 HA CYS 11 -3.380 -5.144 -2.964 87 HB2 CYS 11 HB2 CYS 11 -2.637 -3.461 -0.587 88 HB3 CYS 11 HB1 CYS 11 -1.822 -4.974 -0.959 89 H GLN 12 H GLN 12 -5.246 -4.231 -0.168 90 HA GLN 12 HA GLN 12 -4.932 -6.567 1.356 91 HB2 GLN 12 HB2 GLN 12 -5.713 -4.354 2.180 92 HB3 GLN 12 HB1 GLN 12 -7.238 -4.648 1.360 93 HG2 GLN 12 HG2 GLN 12 -7.638 -6.578 2.771 94 HG3 GLN 12 HG1 GLN 12 -6.099 -6.309 3.583 95 HE21 GLN 12 1HE2 GLN 12 -8.334 -3.783 2.581 96 HE22 GLN 12 2HE2 GLN 12 -8.702 -3.269 4.187 97 H VAL 13 H VAL 13 -7.476 -5.544 -0.931 98 HA VAL 13 HA VAL 13 -8.950 -7.945 -0.545 99 HB VAL 13 HB VAL 13 -10.014 -5.805 -1.308 100 HG11 VAL 13 HG11 VAL 13 -8.715 -6.388 -3.952 101 HG12 VAL 13 HG12 VAL 13 -8.390 -5.016 -2.893 102 HG13 VAL 13 3HG1 VAL 13 -9.966 -5.177 -3.671 103 HG21 VAL 13 HG21 VAL 13 -11.236 -7.882 -1.554 104 HG22 VAL 13 HG22 VAL 13 -10.471 -8.176 -3.114 105 HG23 VAL 13 HG23 VAL 13 -11.580 -6.819 -2.920 106 H MET 14 H MET 14 -6.393 -6.958 -2.668 107 HA MET 14 HA MET 14 -6.625 -9.080 -4.544 108 HB2 MET 14 HB2 MET 14 -5.363 -7.043 -5.056 109 HB3 MET 14 HB1 MET 14 -4.229 -7.401 -3.765 110 HG2 MET 14 HG2 MET 14 -3.257 -7.940 -5.908 111 HG3 MET 14 HG1 MET 14 -3.503 -9.408 -4.971 112 HE1 MET 14 HE1 MET 14 -2.882 -9.492 -8.064 113 HE2 MET 14 HE2 MET 14 -4.056 -10.689 -8.611 114 HE3 MET 14 3HE MET 14 -3.195 -10.929 -7.092 115 H LYS 15 H LYS 15 -4.423 -8.608 -1.759 116 HA LYS 15 HA LYS 15 -4.400 -11.439 -1.229 117 HB2 LYS 15 HB2 LYS 15 -1.889 -9.886 -1.876 118 HB3 LYS 15 HB1 LYS 15 -1.884 -11.410 -1.009 119 HG2 LYS 15 HG2 LYS 15 -2.908 -12.479 -2.997 120 HG3 LYS 15 HG1 LYS 15 -2.754 -10.945 -3.854 121 HD2 LYS 15 HD2 LYS 15 -0.333 -10.991 -3.478 122 HD3 LYS 15 HD1 LYS 15 -0.501 -12.533 -2.641 123 HE2 LYS 15 HE2 LYS 15 -1.426 -13.507 -4.719 124 HE3 LYS 15 HE1 LYS 15 -1.142 -11.971 -5.528 125 HZ1 LYS 15 HZ1 LYS 15 1.219 -12.207 -5.039 126 HZ2 LYS 15 HZ2 LYS 15 0.669 -13.513 -5.942 127 HZ3 LYS 15 HZ3 LYS 15 0.927 -13.681 -4.286 128 HA PRO 16 HA PRO 16 -4.579 -9.165 2.660 129 HB2 PRO 16 HB2 PRO 16 -5.065 -11.849 3.778 130 HB3 PRO 16 HB1 PRO 16 -6.071 -10.403 3.878 131 HG2 PRO 16 HG2 PRO 16 -6.768 -12.509 2.356 132 HG3 PRO 16 HG1 PRO 16 -7.142 -10.843 1.883 133 HD2 PRO 16 HD2 PRO 16 -4.972 -12.650 0.900 134 HD3 PRO 16 HD1 PRO 16 -5.999 -11.507 0.005 135 H GLN 17 H GLN 17 -2.747 -8.645 3.491 136 HA GLN 17 HA GLN 17 -0.698 -8.551 4.301 137 HB2 GLN 17 HB2 GLN 17 -1.526 -11.058 5.751 138 HB3 GLN 17 HB1 GLN 17 -0.195 -10.000 6.201 139 HG2 GLN 17 HG2 GLN 17 -1.750 -8.179 6.598 140 HG3 GLN 17 HG1 GLN 17 -3.093 -9.206 6.097 141 HE21 GLN 17 1HE2 GLN 17 -4.117 -9.060 8.034 142 HE22 GLN 17 2HE2 GLN 17 -3.555 -9.830 9.462 143 H GLY 18 H GLY 18 -0.391 -12.027 4.563 144 HA2 GLY 18 HA2 GLY 18 1.047 -13.485 3.559 145 HA3 GLY 18 HA1 GLY 18 1.159 -12.362 2.205 146 H GLY 19 H GLY 19 3.045 -11.537 1.889 147 HA2 GLY 19 HA2 GLY 19 4.670 -10.594 4.038 148 HA3 GLY 19 HA1 GLY 19 5.334 -12.003 3.213 149 H GLU 20 H GLU 20 5.573 -11.867 0.897 150 HA GLU 20 HA GLU 20 7.102 -9.578 0.269 151 HB2 GLU 20 HB2 GLU 20 7.480 -10.606 -1.913 152 HB3 GLU 20 HB1 GLU 20 7.683 -11.774 -0.618 153 HG2 GLU 20 HG2 GLU 20 5.486 -12.693 -1.083 154 HG3 GLU 20 HG1 GLU 20 5.240 -11.499 -2.354 155 H GLU 21 H GLU 21 3.808 -10.473 -0.510 156 HA GLU 21 HA GLU 21 3.532 -8.502 -2.532 157 HB2 GLU 21 HB2 GLU 21 1.080 -8.907 -2.362 158 HB3 GLU 21 HB1 GLU 21 2.001 -10.373 -2.615 159 HG2 GLU 21 HG2 GLU 21 1.117 -9.555 0.133 160 HG3 GLU 21 HG1 GLU 21 0.029 -10.395 -0.961 161 H GLN 22 H GLN 22 2.899 -8.611 0.891 162 HA GLN 22 HA GLN 22 1.710 -6.026 0.893 163 HB2 GLN 22 HB2 GLN 22 1.167 -7.684 2.626 164 HB3 GLN 22 HB1 GLN 22 2.819 -7.594 3.221 165 HG2 GLN 22 HG2 GLN 22 2.523 -5.355 3.949 166 HG3 GLN 22 HG1 GLN 22 0.972 -5.229 3.123 167 HE21 GLN 22 1HE2 GLN 22 2.649 -6.540 5.858 168 HE22 GLN 22 2HE2 GLN 22 1.233 -6.944 6.751 169 H ARG 23 H ARG 23 4.924 -7.274 1.514 170 HA ARG 23 HA ARG 23 6.064 -4.817 2.316 171 HB2 ARG 23 HB2 ARG 23 7.374 -7.212 0.987 172 HB3 ARG 23 HB1 ARG 23 8.256 -5.855 1.673 173 HG2 ARG 23 HG2 ARG 23 6.446 -7.706 3.215 174 HG3 ARG 23 HG1 ARG 23 8.206 -7.795 3.177 175 HD2 ARG 23 HD2 ARG 23 8.365 -5.597 4.163 176 HD3 ARG 23 HD1 ARG 23 6.617 -5.413 4.126 177 HE ARG 23 HE ARG 23 7.315 -7.717 5.561 178 HH11 ARG 23 HH11 ARG 23 7.425 -4.196 5.840 179 HH12 ARG 23 HH12 ARG 23 7.203 -4.163 7.531 180 HH21 ARG 23 HH21 ARG 23 7.008 -7.671 7.932 181 HH22 ARG 23 HH22 ARG 23 6.945 -6.164 8.722 182 H ARG 24 H ARG 24 5.673 -6.316 -0.872 183 HA ARG 24 HA ARG 24 6.930 -4.254 -2.311 184 HB2 ARG 24 HB2 ARG 24 6.325 -6.479 -3.308 185 HB3 ARG 24 HB1 ARG 24 4.636 -6.002 -3.259 186 HG2 ARG 24 HG2 ARG 24 5.050 -4.195 -4.815 187 HG3 ARG 24 HG1 ARG 24 6.774 -4.549 -4.811 188 HD2 ARG 24 HD2 ARG 24 5.750 -5.435 -6.811 189 HD3 ARG 24 HD1 ARG 24 6.293 -6.765 -5.794 190 HE ARG 24 HE ARG 24 3.651 -6.323 -5.147 191 HH11 ARG 24 HH11 ARG 24 5.412 -7.278 -8.096 192 HH12 ARG 24 HH12 ARG 24 4.079 -8.141 -8.735 193 HH21 ARG 24 HH21 ARG 24 1.870 -7.470 -6.069 194 HH22 ARG 24 HH22 ARG 24 2.023 -8.227 -7.588 195 H CYS 25 H CYS 25 3.538 -4.789 -1.402 196 HA CYS 25 HA CYS 25 2.531 -2.477 -2.520 197 HB2 CYS 25 HB2 CYS 25 1.562 -4.169 -0.261 198 HB3 CYS 25 HB1 CYS 25 0.736 -2.674 -0.683 199 H GLN 26 H GLN 26 4.132 -2.842 0.603 200 HA GLN 26 HA GLN 26 3.499 -0.286 1.554 201 HB2 GLN 26 HB2 GLN 26 5.932 -2.000 2.020 202 HB3 GLN 26 HB1 GLN 26 5.680 -0.464 2.837 203 HG2 GLN 26 HG2 GLN 26 3.609 -1.318 3.802 204 HG3 GLN 26 HG1 GLN 26 3.869 -2.858 2.984 205 HE21 GLN 26 1HE2 GLN 26 4.992 -0.726 5.462 206 HE22 GLN 26 2HE2 GLN 26 5.928 -1.889 6.325 207 H GLN 27 H GLN 27 6.249 -1.363 -0.382 208 HA GLN 27 HA GLN 27 7.404 1.190 -0.666 209 HB2 GLN 27 HB2 GLN 27 7.584 -1.181 -2.534 210 HB3 GLN 27 HB1 GLN 27 8.613 0.240 -2.606 211 HG2 GLN 27 HG2 GLN 27 8.468 -1.749 -0.353 212 HG3 GLN 27 HG1 GLN 27 9.767 -1.593 -1.533 213 HE21 GLN 27 1HE2 GLN 27 8.323 -0.285 1.312 214 HE22 GLN 27 2HE2 GLN 27 9.551 0.848 1.687 215 H GLU 28 H GLU 28 5.166 -0.591 -2.713 216 HA GLU 28 HA GLU 28 4.918 1.287 -4.783 217 HB2 GLU 28 HB2 GLU 28 2.928 -0.751 -3.791 218 HB3 GLU 28 HB1 GLU 28 2.829 0.089 -5.327 219 HG2 GLU 28 HG2 GLU 28 5.082 -1.733 -4.516 220 HG3 GLU 28 HG1 GLU 28 3.710 -2.217 -5.504 221 H CYS 29 H CYS 29 2.955 0.811 -1.853 222 HA CYS 29 HA CYS 29 0.979 2.701 -2.496 223 HB2 CYS 29 HB2 CYS 29 0.840 0.825 -0.784 224 HB3 CYS 29 HB1 CYS 29 1.739 1.881 0.301 225 H GLU 30 H GLU 30 3.913 2.936 -0.485 226 HA GLU 30 HA GLU 30 3.375 5.637 0.154 227 HB2 GLU 30 HB2 GLU 30 5.909 4.027 0.388 228 HB3 GLU 30 HB1 GLU 30 5.700 5.647 1.050 229 HG2 GLU 30 HG2 GLU 30 3.886 4.822 2.484 230 HG3 GLU 30 HG1 GLU 30 4.111 3.205 1.827 231 H GLU 31 H GLU 31 4.936 4.048 -2.491 232 HA GLU 31 HA GLU 31 6.292 6.278 -3.600 233 HB2 GLU 31 HB2 GLU 31 6.710 3.951 -4.325 234 HB3 GLU 31 HB1 GLU 31 5.074 3.845 -4.945 235 HG2 GLU 31 HG2 GLU 31 5.612 5.575 -6.603 236 HG3 GLU 31 HG1 GLU 31 7.261 5.625 -5.984 237 H ARG 32 H ARG 32 3.045 4.988 -3.917 238 HA ARG 32 HA ARG 32 2.031 6.882 -5.798 239 HB2 ARG 32 HB2 ARG 32 0.505 5.384 -3.663 240 HB3 ARG 32 HB1 ARG 32 -0.195 6.134 -5.084 241 HG2 ARG 32 HG2 ARG 32 1.706 3.821 -5.031 242 HG3 ARG 32 HG1 ARG 32 -0.033 3.738 -5.323 243 HD2 ARG 32 HD2 ARG 32 0.211 4.963 -7.388 244 HD3 ARG 32 HD1 ARG 32 1.911 5.264 -7.048 245 HE ARG 32 HE ARG 32 2.122 2.764 -7.109 246 HH11 ARG 32 HH11 ARG 32 -0.333 4.387 -9.067 247 HH12 ARG 32 HH12 ARG 32 -0.160 3.321 -10.390 248 HH21 ARG 32 HH21 ARG 32 2.320 1.338 -8.860 249 HH22 ARG 32 HH22 ARG 32 1.373 1.519 -10.270 250 H LEU 33 H LEU 33 2.208 6.756 -2.349 251 HA LEU 33 HA LEU 33 0.695 9.112 -1.848 252 HB2 LEU 33 HB2 LEU 33 1.084 7.311 -0.191 253 HB3 LEU 33 HB1 LEU 33 2.769 7.772 -0.119 254 HG LEU 33 HG LEU 33 2.108 9.965 0.804 255 HD11 LEU 33 HD11 LEU 33 -0.663 8.775 0.833 256 HD12 LEU 33 HD12 LEU 33 -0.126 10.153 -0.131 257 HD13 LEU 33 HD13 LEU 33 -0.180 10.273 1.625 258 HD21 LEU 33 HD21 LEU 33 1.077 7.562 2.301 259 HD22 LEU 33 HD22 LEU 33 1.464 9.128 3.011 260 HD23 LEU 33 HD23 LEU 33 2.741 8.149 2.286 261 H ARG 34 H ARG 34 3.985 8.526 -2.713 262 HA ARG 34 HA ARG 34 4.993 11.101 -1.878 263 HB2 ARG 34 HB2 ARG 34 6.395 9.045 -1.848 264 HB3 ARG 34 HB1 ARG 34 6.241 8.937 -3.582 265 HG2 ARG 34 HG2 ARG 34 8.431 9.783 -2.968 266 HG3 ARG 34 HG1 ARG 34 7.522 11.020 -3.828 267 HD2 ARG 34 HD2 ARG 34 7.695 10.887 -0.821 268 HD3 ARG 34 HD1 ARG 34 8.844 11.791 -1.800 269 HE ARG 34 HE ARG 34 6.468 12.757 -2.615 270 HH11 ARG 34 HH11 ARG 34 7.921 12.389 0.601 271 HH12 ARG 34 HH12 ARG 34 7.103 13.717 1.280 272 HH21 ARG 34 HH21 ARG 34 5.332 14.604 -1.664 273 HH22 ARG 34 HH22 ARG 34 5.610 15.006 -0.039 274 H ASP 35 H ASP 35 3.152 10.048 -4.428 275 HA ASP 35 HA ASP 35 4.342 11.569 -6.532 276 HB2 ASP 35 HB2 ASP 35 3.073 9.590 -7.094 277 HB3 ASP 35 HB1 ASP 35 1.641 10.251 -6.317 Start of MODEL 9 1 H PCA 1 H PGL 1 -6.091 11.344 3.559 2 HA PCA 1 HA PGL 1 -5.361 8.982 3.981 3 HB2 PCA 1 HB1 PGL 1 -5.910 8.374 6.111 4 HB3 PCA 1 HB2 PGL 1 -7.568 8.067 5.522 5 HG2 PCA 1 HG1 PGL 1 -6.623 10.260 7.197 6 HG3 PCA 1 HG2 PGL 1 -8.300 9.894 6.659 7 H LYS 2 H LYS 2 -7.506 10.481 2.351 8 HA LYS 2 HA LYS 2 -9.588 8.680 1.753 9 HB2 LYS 2 HB2 LYS 2 -8.434 10.968 0.179 10 HB3 LYS 2 HB1 LYS 2 -9.924 10.132 -0.238 11 HG2 LYS 2 HG2 LYS 2 -10.957 10.851 1.815 12 HG3 LYS 2 HG1 LYS 2 -9.442 11.565 2.365 13 HD2 LYS 2 HD2 LYS 2 -9.519 13.168 0.535 14 HD3 LYS 2 HD1 LYS 2 -11.003 12.426 -0.067 15 HE2 LYS 2 HE2 LYS 2 -12.185 13.054 1.937 16 HE3 LYS 2 HE1 LYS 2 -10.702 13.661 2.669 17 HZ1 LYS 2 HZ1 LYS 2 -10.591 15.350 0.986 18 HZ2 LYS 2 HZ2 LYS 2 -12.072 15.455 1.771 19 HZ3 LYS 2 HZ3 LYS 2 -11.969 14.772 0.222 20 H GLU 3 H GLU 3 -6.616 9.437 -0.051 21 HA GLU 3 HA GLU 3 -7.171 7.153 -1.689 22 HB2 GLU 3 HB2 GLU 3 -5.098 7.609 -2.951 23 HB3 GLU 3 HB1 GLU 3 -6.138 9.012 -2.866 24 HG2 GLU 3 HG2 GLU 3 -4.698 9.999 -1.193 25 HG3 GLU 3 HG1 GLU 3 -3.683 8.555 -1.187 26 H THR 4 H THR 4 -5.689 7.628 1.220 27 HA THR 4 HA THR 4 -3.913 5.453 1.267 28 HB THR 4 HB THR 4 -5.583 6.611 3.482 29 HG1 THR 4 HG1 THR 4 -2.946 7.278 3.497 30 HG21 THR 4 HG21 THR 4 -3.038 4.977 3.630 31 HG22 THR 4 HG22 THR 4 -4.647 4.437 4.107 32 HG23 THR 4 HG23 THR 4 -3.846 5.725 5.009 33 H GLU 5 H GLU 5 -7.358 5.806 2.073 34 HA GLU 5 HA GLU 5 -7.940 3.159 2.703 35 HB2 GLU 5 HB2 GLU 5 -9.668 5.269 1.414 36 HB3 GLU 5 HB1 GLU 5 -10.273 3.728 2.001 37 HG2 GLU 5 HG2 GLU 5 -8.956 5.859 3.662 38 HG3 GLU 5 HG1 GLU 5 -10.685 5.511 3.593 39 H ILE 6 H ILE 6 -8.087 4.854 -0.389 40 HA ILE 6 HA ILE 6 -8.982 2.742 -2.004 41 HB ILE 6 HB ILE 6 -6.991 4.873 -2.815 42 HG12 ILE 6 HG12 ILE 6 -10.006 4.950 -3.005 43 HG13 ILE 6 HG11 ILE 6 -9.062 5.805 -1.789 44 HG21 ILE 6 HG21 ILE 6 -8.921 3.237 -4.470 45 HG22 ILE 6 HG22 ILE 6 -7.170 3.052 -4.431 46 HG23 ILE 6 HG23 ILE 6 -7.886 4.527 -5.081 47 HD11 ILE 6 HD11 ILE 6 -7.915 7.004 -3.572 48 HD12 ILE 6 HD12 ILE 6 -9.656 7.319 -3.551 49 HD13 ILE 6 HD13 ILE 6 -8.958 6.225 -4.759 50 H CYS 7 H CYS 7 -5.719 3.863 -1.455 51 HA CYS 7 HA CYS 7 -4.247 1.986 -2.838 52 HB2 CYS 7 HB2 CYS 7 -3.423 4.114 -1.796 53 HB3 CYS 7 HB1 CYS 7 -3.456 3.295 -0.247 54 H ARG 8 H ARG 8 -5.176 1.891 0.616 55 HA ARG 8 HA ARG 8 -3.906 -0.565 1.120 56 HB2 ARG 8 HB2 ARG 8 -4.394 0.926 2.960 57 HB3 ARG 8 HB1 ARG 8 -6.116 0.842 2.614 58 HG2 ARG 8 HG2 ARG 8 -5.614 -0.524 4.543 59 HG3 ARG 8 HG1 ARG 8 -6.098 -1.557 3.200 60 HD2 ARG 8 HD2 ARG 8 -3.650 -1.907 2.727 61 HD3 ARG 8 HD1 ARG 8 -3.311 -1.075 4.247 62 HE ARG 8 HE ARG 8 -5.036 -3.450 4.193 63 HH11 ARG 8 HH11 ARG 8 -2.129 -1.853 5.464 64 HH12 ARG 8 HH12 ARG 8 -1.713 -3.160 6.460 65 HH21 ARG 8 HH21 ARG 8 -4.443 -5.196 5.524 66 HH22 ARG 8 HH22 ARG 8 -3.043 -5.112 6.520 67 H GLN 9 H GLN 9 -7.287 0.263 0.380 68 HA GLN 9 HA GLN 9 -8.399 -2.252 0.752 69 HB2 GLN 9 HB2 GLN 9 -9.640 -0.101 0.425 70 HB3 GLN 9 HB1 GLN 9 -9.255 -0.196 -1.283 71 HG2 GLN 9 HG2 GLN 9 -11.497 -0.946 -0.985 72 HG3 GLN 9 HG1 GLN 9 -10.506 -2.346 -1.382 73 HE21 GLN 9 1HE2 GLN 9 -13.073 -2.141 -0.011 74 HE22 GLN 9 2HE2 GLN 9 -12.882 -2.920 1.511 75 H TRP 10 H TRP 10 -6.827 -0.849 -2.043 76 HA TRP 10 HA TRP 10 -7.324 -2.766 -4.010 77 HB2 TRP 10 HB2 TRP 10 -6.292 -0.527 -4.320 78 HB3 TRP 10 HB1 TRP 10 -4.833 -1.123 -3.556 79 HD1 TRP 10 HD TRP 10 -6.934 -1.725 -6.759 80 HE1 TRP 10 HE1 TRP 10 -5.301 -2.482 -8.612 81 HE3 TRP 10 3HE TRP 10 -2.784 -2.027 -3.993 82 HZ2 TRP 10 HZ2 TRP 10 -2.551 -3.117 -8.846 83 HZ3 TRP 10 HZ3 TRP 10 -0.613 -2.706 -5.063 84 HH2 TRP 10 HH TRP 10 -0.528 -3.242 -7.447 85 H CYS 11 H CYS 11 -4.491 -2.647 -1.831 86 HA CYS 11 HA CYS 11 -3.640 -5.258 -2.602 87 HB2 CYS 11 HB2 CYS 11 -2.869 -3.552 -0.228 88 HB3 CYS 11 HB1 CYS 11 -2.126 -5.103 -0.592 89 H GLN 12 H GLN 12 -5.652 -4.005 -0.032 90 HA GLN 12 HA GLN 12 -5.719 -6.196 1.693 91 HB2 GLN 12 HB2 GLN 12 -6.519 -3.893 2.202 92 HB3 GLN 12 HB1 GLN 12 -7.904 -4.193 1.164 93 HG2 GLN 12 HG2 GLN 12 -8.533 -4.448 3.469 94 HG3 GLN 12 HG1 GLN 12 -8.608 -6.009 2.650 95 HE21 GLN 12 1HE2 GLN 12 -8.403 -7.140 4.535 96 HE22 GLN 12 2HE2 GLN 12 -6.926 -7.217 5.429 97 H VAL 13 H VAL 13 -7.718 -5.412 -1.129 98 HA VAL 13 HA VAL 13 -9.337 -7.725 -0.645 99 HB VAL 13 HB VAL 13 -10.580 -7.177 -2.675 100 HG11 VAL 13 HG11 VAL 13 -11.249 -6.148 -0.604 101 HG12 VAL 13 HG12 VAL 13 -11.513 -5.037 -1.948 102 HG13 VAL 13 3HG1 VAL 13 -10.130 -4.813 -0.877 103 HG21 VAL 13 HG21 VAL 13 -10.109 -5.105 -3.923 104 HG22 VAL 13 HG22 VAL 13 -8.803 -6.284 -4.075 105 HG23 VAL 13 HG23 VAL 13 -8.623 -4.899 -2.997 106 H MET 14 H MET 14 -6.603 -6.978 -2.695 107 HA MET 14 HA MET 14 -7.051 -9.340 -4.260 108 HB2 MET 14 HB2 MET 14 -4.620 -7.579 -4.111 109 HB3 MET 14 HB1 MET 14 -4.781 -8.942 -5.208 110 HG2 MET 14 HG2 MET 14 -6.790 -7.828 -6.171 111 HG3 MET 14 HG1 MET 14 -6.422 -6.424 -5.172 112 HE1 MET 14 HE1 MET 14 -2.868 -5.439 -6.581 113 HE2 MET 14 HE2 MET 14 -3.148 -6.628 -5.315 114 HE3 MET 14 3HE MET 14 -4.072 -5.124 -5.332 115 H LYS 15 H LYS 15 -4.610 -8.512 -1.790 116 HA LYS 15 HA LYS 15 -4.654 -11.219 -0.904 117 HB2 LYS 15 HB2 LYS 15 -3.123 -11.330 -2.849 118 HB3 LYS 15 HB1 LYS 15 -2.116 -10.110 -2.098 119 HG2 LYS 15 HG2 LYS 15 -1.511 -11.591 -0.331 120 HG3 LYS 15 HG1 LYS 15 -2.676 -12.802 -0.883 121 HD2 LYS 15 HD2 LYS 15 -1.477 -13.036 -2.970 122 HD3 LYS 15 HD1 LYS 15 -0.342 -11.781 -2.486 123 HE2 LYS 15 HE2 LYS 15 0.388 -13.202 -0.624 124 HE3 LYS 15 HE1 LYS 15 -0.746 -14.443 -1.151 125 HZ1 LYS 15 HZ1 LYS 15 1.465 -13.365 -2.805 126 HZ2 LYS 15 HZ2 LYS 15 0.456 -14.653 -3.224 127 HZ3 LYS 15 HZ3 LYS 15 1.543 -14.817 -1.957 128 HA PRO 16 HA PRO 16 -3.799 -8.174 2.336 129 HB2 PRO 16 HB2 PRO 16 -5.371 -9.253 4.218 130 HB3 PRO 16 HB1 PRO 16 -6.026 -8.270 2.905 131 HG2 PRO 16 HG2 PRO 16 -5.978 -11.239 3.205 132 HG3 PRO 16 HG1 PRO 16 -7.265 -10.193 2.579 133 HD2 PRO 16 HD2 PRO 16 -5.512 -11.622 1.020 134 HD3 PRO 16 HD1 PRO 16 -6.368 -10.163 0.481 135 H GLN 17 H GLN 17 -2.062 -8.286 3.467 136 HA GLN 17 HA GLN 17 -0.475 -8.814 4.919 137 HB2 GLN 17 HB2 GLN 17 -2.185 -9.408 6.507 138 HB3 GLN 17 HB1 GLN 17 -2.360 -11.001 5.791 139 HG2 GLN 17 HG2 GLN 17 -0.139 -11.616 6.546 140 HG3 GLN 17 HG1 GLN 17 0.121 -9.999 7.184 141 HE21 GLN 17 1HE2 GLN 17 -2.921 -11.686 7.467 142 HE22 GLN 17 2HE2 GLN 17 -2.834 -11.937 9.167 143 H GLY 18 H GLY 18 1.453 -9.594 4.628 144 HA2 GLY 18 HA2 GLY 18 2.093 -12.246 4.071 145 HA3 GLY 18 HA1 GLY 18 2.092 -11.325 2.565 146 H GLY 19 H GLY 19 4.437 -12.399 3.557 147 HA2 GLY 19 HA2 GLY 19 5.838 -10.437 5.094 148 HA3 GLY 19 HA1 GLY 19 6.546 -11.831 4.287 149 H GLU 20 H GLU 20 7.061 -11.670 2.091 150 HA GLU 20 HA GLU 20 8.202 -9.150 1.395 151 HB2 GLU 20 HB2 GLU 20 9.102 -11.455 0.796 152 HB3 GLU 20 HB1 GLU 20 7.830 -11.542 -0.411 153 HG2 GLU 20 HG2 GLU 20 9.774 -10.856 -1.544 154 HG3 GLU 20 HG1 GLU 20 8.763 -9.425 -1.387 155 H GLU 21 H GLU 21 5.361 -10.941 0.542 156 HA GLU 21 HA GLU 21 4.454 -9.676 -1.768 157 HB2 GLU 21 HB2 GLU 21 3.510 -11.735 -0.732 158 HB3 GLU 21 HB1 GLU 21 2.800 -10.731 0.514 159 HG2 GLU 21 HG2 GLU 21 1.123 -11.261 -1.083 160 HG3 GLU 21 HG1 GLU 21 1.508 -9.548 -1.212 161 H GLN 22 H GLN 22 3.386 -9.054 1.587 162 HA GLN 22 HA GLN 22 2.010 -6.725 0.743 163 HB2 GLN 22 HB2 GLN 22 1.165 -8.058 2.631 164 HB3 GLN 22 HB1 GLN 22 2.594 -7.654 3.563 165 HG2 GLN 22 HG2 GLN 22 0.669 -6.318 4.260 166 HG3 GLN 22 HG1 GLN 22 1.937 -5.302 3.580 167 HE21 GLN 22 1HE2 GLN 22 0.537 -3.637 3.093 168 HE22 GLN 22 2HE2 GLN 22 -0.636 -3.714 1.846 169 H ARG 23 H ARG 23 5.241 -7.375 1.887 170 HA ARG 23 HA ARG 23 5.904 -4.771 2.604 171 HB2 ARG 23 HB2 ARG 23 7.366 -6.682 3.073 172 HB3 ARG 23 HB1 ARG 23 7.631 -6.912 1.351 173 HG2 ARG 23 HG2 ARG 23 8.635 -4.688 1.238 174 HG3 ARG 23 HG1 ARG 23 8.441 -4.540 2.988 175 HD2 ARG 23 HD2 ARG 23 9.906 -6.412 3.352 176 HD3 ARG 23 HD1 ARG 23 10.015 -6.712 1.617 177 HE ARG 23 HE ARG 23 10.995 -4.262 2.892 178 HH11 ARG 23 HH11 ARG 23 11.475 -6.964 0.606 179 HH12 ARG 23 HH12 ARG 23 12.979 -6.404 0.049 180 HH21 ARG 23 HH21 ARG 23 13.082 -3.501 2.099 181 HH22 ARG 23 HH22 ARG 23 13.901 -4.368 0.891 182 H ARG 24 H ARG 24 5.639 -6.359 -0.549 183 HA ARG 24 HA ARG 24 6.767 -4.262 -2.083 184 HB2 ARG 24 HB2 ARG 24 4.495 -6.088 -2.915 185 HB3 ARG 24 HB1 ARG 24 5.470 -5.108 -3.991 186 HG2 ARG 24 HG2 ARG 24 7.445 -6.473 -3.252 187 HG3 ARG 24 HG1 ARG 24 6.294 -7.546 -2.448 188 HD2 ARG 24 HD2 ARG 24 6.392 -6.855 -5.370 189 HD3 ARG 24 HD1 ARG 24 6.824 -8.405 -4.652 190 HE ARG 24 HE ARG 24 4.370 -8.377 -3.911 191 HH11 ARG 24 HH11 ARG 24 5.540 -7.042 -6.994 192 HH12 ARG 24 HH12 ARG 24 4.086 -7.360 -7.819 193 HH21 ARG 24 HH21 ARG 24 2.453 -8.789 -5.007 194 HH22 ARG 24 HH22 ARG 24 2.221 -8.338 -6.644 195 H CYS 25 H CYS 25 3.445 -5.023 -1.142 196 HA CYS 25 HA CYS 25 2.303 -2.665 -2.103 197 HB2 CYS 25 HB2 CYS 25 1.442 -4.536 0.061 198 HB3 CYS 25 HB1 CYS 25 0.575 -3.031 -0.208 199 H GLN 26 H GLN 26 3.878 -3.258 0.993 200 HA GLN 26 HA GLN 26 3.218 -0.791 2.126 201 HB2 GLN 26 HB2 GLN 26 5.692 -2.469 2.592 202 HB3 GLN 26 HB1 GLN 26 5.235 -1.080 3.564 203 HG2 GLN 26 HG2 GLN 26 3.725 -3.671 3.298 204 HG3 GLN 26 HG1 GLN 26 4.622 -3.112 4.706 205 HE21 GLN 26 1HE2 GLN 26 3.758 -1.417 5.933 206 HE22 GLN 26 2HE2 GLN 26 2.092 -0.996 5.849 207 H GLN 27 H GLN 27 6.045 -1.736 0.212 208 HA GLN 27 HA GLN 27 7.204 0.831 0.234 209 HB2 GLN 27 HB2 GLN 27 7.506 -1.359 -1.813 210 HB3 GLN 27 HB1 GLN 27 8.496 0.093 -1.726 211 HG2 GLN 27 HG2 GLN 27 9.233 -0.579 0.521 212 HG3 GLN 27 HG1 GLN 27 8.292 -2.058 0.364 213 HE21 GLN 27 1HE2 GLN 27 10.096 -0.597 -2.267 214 HE22 GLN 27 2HE2 GLN 27 11.278 -1.837 -2.374 215 H GLU 28 H GLU 28 5.005 -0.671 -2.066 216 HA GLU 28 HA GLU 28 5.016 1.553 -3.807 217 HB2 GLU 28 HB2 GLU 28 2.965 -0.633 -3.477 218 HB3 GLU 28 HB1 GLU 28 2.974 0.537 -4.789 219 HG2 GLU 28 HG2 GLU 28 5.181 -1.435 -4.207 220 HG3 GLU 28 HG1 GLU 28 3.941 -1.632 -5.440 221 H CYS 29 H CYS 29 2.707 0.579 -1.307 222 HA CYS 29 HA CYS 29 0.967 2.746 -1.773 223 HB2 CYS 29 HB2 CYS 29 0.497 0.482 -0.633 224 HB3 CYS 29 HB1 CYS 29 1.175 1.228 0.810 225 H GLU 30 H GLU 30 3.442 2.162 0.784 226 HA GLU 30 HA GLU 30 2.822 4.599 2.066 227 HB2 GLU 30 HB2 GLU 30 5.234 2.836 2.436 228 HB3 GLU 30 HB1 GLU 30 4.785 4.176 3.477 229 HG2 GLU 30 HG2 GLU 30 3.316 1.584 3.071 230 HG3 GLU 30 HG1 GLU 30 4.100 2.160 4.539 231 H GLU 31 H GLU 31 5.096 3.801 -0.481 232 HA GLU 31 HA GLU 31 6.415 6.305 -0.086 233 HB2 GLU 31 HB2 GLU 31 6.713 4.123 -2.068 234 HB3 GLU 31 HB1 GLU 31 7.270 5.719 -2.544 235 HG2 GLU 31 HG2 GLU 31 9.093 4.371 -1.654 236 HG3 GLU 31 HG1 GLU 31 8.791 5.772 -0.644 237 H ARG 32 H ARG 32 3.657 5.274 -1.917 238 HA ARG 32 HA ARG 32 3.651 7.684 -3.535 239 HB2 ARG 32 HB2 ARG 32 1.410 5.713 -3.092 240 HB3 ARG 32 HB1 ARG 32 1.446 6.965 -4.327 241 HG2 ARG 32 HG2 ARG 32 3.443 5.831 -5.291 242 HG3 ARG 32 HG1 ARG 32 3.198 4.572 -4.078 243 HD2 ARG 32 HD2 ARG 32 1.261 5.353 -6.258 244 HD3 ARG 32 HD1 ARG 32 2.229 3.885 -6.200 245 HE ARG 32 HE ARG 32 0.308 4.406 -4.055 246 HH11 ARG 32 HH11 ARG 32 1.347 2.343 -6.729 247 HH12 ARG 32 HH12 ARG 32 0.022 1.310 -6.666 248 HH21 ARG 32 HH21 ARG 32 -1.512 2.918 -3.897 249 HH22 ARG 32 HH22 ARG 32 -1.663 1.632 -4.999 250 H LEU 33 H LEU 33 2.019 6.479 -0.718 251 HA LEU 33 HA LEU 33 0.375 8.843 -0.358 252 HB2 LEU 33 HB2 LEU 33 1.009 6.618 1.564 253 HB3 LEU 33 HB1 LEU 33 -0.230 7.834 1.779 254 HG LEU 33 HG LEU 33 -0.216 5.756 -0.402 255 HD11 LEU 33 HD11 LEU 33 -1.824 5.945 2.129 256 HD12 LEU 33 HD12 LEU 33 -0.499 4.821 1.828 257 HD13 LEU 33 HD13 LEU 33 -1.980 4.708 0.878 258 HD21 LEU 33 HD21 LEU 33 -2.522 6.483 -0.751 259 HD22 LEU 33 HD22 LEU 33 -1.385 7.797 -1.038 260 HD23 LEU 33 HD23 LEU 33 -2.311 7.742 0.464 261 H ARG 34 H ARG 34 3.435 7.708 0.674 262 HA ARG 34 HA ARG 34 5.131 8.477 1.869 263 HB2 ARG 34 HB2 ARG 34 4.840 10.599 0.596 264 HB3 ARG 34 HB1 ARG 34 3.735 11.172 1.832 265 HG2 ARG 34 HG2 ARG 34 5.695 10.810 3.458 266 HG3 ARG 34 HG1 ARG 34 6.694 10.749 2.002 267 HD2 ARG 34 HD2 ARG 34 6.681 12.994 2.818 268 HD3 ARG 34 HD1 ARG 34 5.732 12.934 1.330 269 HE ARG 34 HE ARG 34 4.236 12.645 3.812 270 HH11 ARG 34 HH11 ARG 34 5.287 14.896 1.293 271 HH12 ARG 34 HH12 ARG 34 4.065 16.026 1.638 272 HH21 ARG 34 HH21 ARG 34 2.629 14.110 4.235 273 HH22 ARG 34 HH22 ARG 34 2.490 15.586 3.366 274 H ASP 35 H ASP 35 2.839 10.637 3.304 275 HA ASP 35 HA ASP 35 1.958 9.373 5.532 276 HB2 ASP 35 HB2 ASP 35 4.276 8.991 6.252 277 HB3 ASP 35 HB1 ASP 35 4.640 10.700 6.038 Start of MODEL 10 1 H PCA 1 H PGL 1 -3.735 10.984 3.760 2 HA PCA 1 HA PGL 1 -2.807 8.648 3.943 3 HB2 PCA 1 HB1 PGL 1 -3.010 7.814 6.055 4 HB3 PCA 1 HB2 PGL 1 -4.762 7.624 5.775 5 HG2 PCA 1 HG1 PGL 1 -3.379 9.654 7.364 6 HG3 PCA 1 HG2 PGL 1 -5.142 9.344 7.203 7 H LYS 2 H LYS 2 -5.299 10.183 2.809 8 HA LYS 2 HA LYS 2 -7.389 8.361 2.505 9 HB2 LYS 2 HB2 LYS 2 -6.571 10.687 0.793 10 HB3 LYS 2 HB1 LYS 2 -8.057 9.779 0.579 11 HG2 LYS 2 HG2 LYS 2 -8.760 10.400 2.830 12 HG3 LYS 2 HG1 LYS 2 -7.271 11.326 3.030 13 HD2 LYS 2 HD2 LYS 2 -7.889 12.806 1.254 14 HD3 LYS 2 HD1 LYS 2 -9.291 11.812 0.853 15 HE2 LYS 2 HE2 LYS 2 -8.845 13.300 3.428 16 HE3 LYS 2 HE1 LYS 2 -9.927 13.782 2.125 17 HZ1 LYS 2 HZ1 LYS 2 -11.198 12.689 3.828 18 HZ2 LYS 2 HZ2 LYS 2 -10.191 11.342 3.813 19 HZ3 LYS 2 HZ3 LYS 2 -11.152 11.685 2.479 20 H GLU 3 H GLU 3 -4.719 9.113 0.336 21 HA GLU 3 HA GLU 3 -5.549 7.300 -1.687 22 HB2 GLU 3 HB2 GLU 3 -4.068 9.213 -2.166 23 HB3 GLU 3 HB1 GLU 3 -2.822 8.490 -1.160 24 HG2 GLU 3 HG2 GLU 3 -2.811 6.537 -2.691 25 HG3 GLU 3 HG1 GLU 3 -3.915 7.428 -3.736 26 H THR 4 H THR 4 -3.379 7.232 0.905 27 HA THR 4 HA THR 4 -2.082 4.787 0.563 28 HB THR 4 HB THR 4 -2.881 6.000 3.180 29 HG1 THR 4 HG1 THR 4 -0.484 6.624 1.872 30 HG21 THR 4 HG21 THR 4 -1.726 3.823 3.274 31 HG22 THR 4 HG22 THR 4 -0.712 5.113 3.924 32 HG23 THR 4 HG23 THR 4 -0.415 4.489 2.301 33 H GLU 5 H GLU 5 -5.074 5.614 2.257 34 HA GLU 5 HA GLU 5 -5.660 3.066 3.202 35 HB2 GLU 5 HB2 GLU 5 -6.684 4.992 4.190 36 HB3 GLU 5 HB1 GLU 5 -7.419 5.450 2.665 37 HG2 GLU 5 HG2 GLU 5 -8.969 3.690 2.770 38 HG3 GLU 5 HG1 GLU 5 -8.081 2.888 4.063 39 H ILE 6 H ILE 6 -6.677 4.692 0.219 40 HA ILE 6 HA ILE 6 -8.367 2.621 -0.762 41 HB ILE 6 HB ILE 6 -6.651 4.485 -2.424 42 HG12 ILE 6 HG12 ILE 6 -9.478 4.970 -1.478 43 HG13 ILE 6 HG11 ILE 6 -8.049 5.695 -0.742 44 HG21 ILE 6 HG21 ILE 6 -9.244 3.067 -3.037 45 HG22 ILE 6 HG22 ILE 6 -7.655 2.652 -3.673 46 HG23 ILE 6 HG23 ILE 6 -8.406 4.189 -4.108 47 HD11 ILE 6 HD11 ILE 6 -8.969 6.070 -3.578 48 HD12 ILE 6 HD12 ILE 6 -7.502 6.736 -2.867 49 HD13 ILE 6 HD13 ILE 6 -9.080 7.256 -2.268 50 H CYS 7 H CYS 7 -5.060 3.481 -1.399 51 HA CYS 7 HA CYS 7 -4.277 1.495 -3.090 52 HB2 CYS 7 HB2 CYS 7 -2.914 3.395 -2.810 53 HB3 CYS 7 HB1 CYS 7 -2.819 3.170 -1.078 54 H ARG 8 H ARG 8 -4.135 1.387 0.490 55 HA ARG 8 HA ARG 8 -3.130 -1.280 0.329 56 HB2 ARG 8 HB2 ARG 8 -2.514 0.257 2.208 57 HB3 ARG 8 HB1 ARG 8 -4.160 0.166 2.798 58 HG2 ARG 8 HG2 ARG 8 -2.513 -2.324 2.476 59 HG3 ARG 8 HG1 ARG 8 -2.333 -1.309 3.900 60 HD2 ARG 8 HD2 ARG 8 -4.583 -1.694 4.555 61 HD3 ARG 8 HD1 ARG 8 -4.989 -2.379 2.986 62 HE ARG 8 HE ARG 8 -3.817 -4.332 3.530 63 HH11 ARG 8 HH11 ARG 8 -3.960 -2.078 6.256 64 HH12 ARG 8 HH12 ARG 8 -3.723 -3.245 7.452 65 HH21 ARG 8 HH21 ARG 8 -3.488 -5.950 5.157 66 HH22 ARG 8 HH22 ARG 8 -3.390 -5.526 6.807 67 H GLN 9 H GLN 9 -6.289 0.162 0.613 68 HA GLN 9 HA GLN 9 -7.770 -2.082 1.427 69 HB2 GLN 9 HB2 GLN 9 -8.770 0.139 1.367 70 HB3 GLN 9 HB1 GLN 9 -8.548 0.226 -0.370 71 HG2 GLN 9 HG2 GLN 9 -10.864 -0.195 0.170 72 HG3 GLN 9 HG1 GLN 9 -10.176 -1.585 -0.663 73 HE21 GLN 9 1HE2 GLN 9 -9.895 -3.492 0.473 74 HE22 GLN 9 2HE2 GLN 9 -10.671 -3.777 1.995 75 H TRP 10 H TRP 10 -6.807 -0.952 -1.759 76 HA TRP 10 HA TRP 10 -7.979 -2.861 -3.399 77 HB2 TRP 10 HB2 TRP 10 -6.810 -0.835 -4.182 78 HB3 TRP 10 HB1 TRP 10 -5.281 -1.512 -3.651 79 HD1 TRP 10 HD TRP 10 -7.880 -1.794 -6.433 80 HE1 TRP 10 HE1 TRP 10 -6.814 -3.085 -8.407 81 HE3 TRP 10 3HE TRP 10 -3.558 -3.262 -4.208 82 HZ2 TRP 10 HZ2 TRP 10 -4.465 -4.523 -8.934 83 HZ3 TRP 10 HZ3 TRP 10 -1.933 -4.597 -5.506 84 HH2 TRP 10 HH TRP 10 -2.390 -5.214 -7.820 85 H CYS 11 H CYS 11 -4.906 -2.954 -1.701 86 HA CYS 11 HA CYS 11 -4.146 -5.521 -2.579 87 HB2 CYS 11 HB2 CYS 11 -3.258 -3.922 -0.191 88 HB3 CYS 11 HB1 CYS 11 -2.457 -5.375 -0.792 89 H GLN 12 H GLN 12 -5.910 -4.398 0.282 90 HA GLN 12 HA GLN 12 -6.030 -6.842 1.590 91 HB2 GLN 12 HB2 GLN 12 -7.765 -4.426 1.684 92 HB3 GLN 12 HB1 GLN 12 -8.319 -5.892 2.480 93 HG2 GLN 12 HG2 GLN 12 -5.762 -4.424 3.008 94 HG3 GLN 12 HG1 GLN 12 -7.202 -4.428 4.029 95 HE21 GLN 12 1HE2 GLN 12 -7.725 -6.316 5.152 96 HE22 GLN 12 2HE2 GLN 12 -6.579 -7.553 5.464 97 H VAL 13 H VAL 13 -7.841 -5.550 -1.067 98 HA VAL 13 HA VAL 13 -9.904 -7.536 -1.098 99 HB VAL 13 HB VAL 13 -8.942 -5.668 -3.299 100 HG11 VAL 13 HG11 VAL 13 -10.142 -7.563 -4.238 101 HG12 VAL 13 HG12 VAL 13 -11.100 -6.087 -4.375 102 HG13 VAL 13 3HG1 VAL 13 -11.483 -7.276 -3.128 103 HG21 VAL 13 HG21 VAL 13 -9.786 -4.458 -1.384 104 HG22 VAL 13 HG22 VAL 13 -11.254 -5.433 -1.389 105 HG23 VAL 13 HG23 VAL 13 -10.921 -4.336 -2.730 106 H MET 14 H MET 14 -6.811 -7.084 -2.621 107 HA MET 14 HA MET 14 -6.944 -9.279 -4.415 108 HB2 MET 14 HB2 MET 14 -5.414 -7.373 -4.713 109 HB3 MET 14 HB1 MET 14 -4.550 -7.851 -3.269 110 HG2 MET 14 HG2 MET 14 -3.804 -9.883 -4.321 111 HG3 MET 14 HG1 MET 14 -4.766 -9.527 -5.757 112 HE1 MET 14 HE1 MET 14 -1.058 -9.015 -6.979 113 HE2 MET 14 HE2 MET 14 -2.573 -9.872 -7.261 114 HE3 MET 14 3HE MET 14 -1.630 -10.205 -5.808 115 H LYS 15 H LYS 15 -5.217 -8.875 -1.322 116 HA LYS 15 HA LYS 15 -5.755 -11.589 -0.621 117 HB2 LYS 15 HB2 LYS 15 -3.733 -11.793 -2.067 118 HB3 LYS 15 HB1 LYS 15 -2.877 -10.703 -0.986 119 HG2 LYS 15 HG2 LYS 15 -3.149 -12.323 0.847 120 HG3 LYS 15 HG1 LYS 15 -3.979 -13.418 -0.256 121 HD2 LYS 15 HD2 LYS 15 -1.129 -12.449 -0.547 122 HD3 LYS 15 HD1 LYS 15 -1.613 -14.034 0.045 123 HE2 LYS 15 HE2 LYS 15 -2.674 -14.498 -2.131 124 HE3 LYS 15 HE1 LYS 15 -2.156 -12.918 -2.706 125 HZ1 LYS 15 HZ1 LYS 15 -0.379 -15.159 -1.911 126 HZ2 LYS 15 HZ2 LYS 15 0.150 -13.609 -2.326 127 HZ3 LYS 15 HZ3 LYS 15 -0.620 -14.562 -3.471 128 HA PRO 16 HA PRO 16 -5.995 -8.758 2.924 129 HB2 PRO 16 HB2 PRO 16 -6.932 -11.278 4.175 130 HB3 PRO 16 HB1 PRO 16 -7.680 -9.679 4.174 131 HG2 PRO 16 HG2 PRO 16 -8.669 -11.665 2.692 132 HG3 PRO 16 HG1 PRO 16 -8.664 -9.991 2.114 133 HD2 PRO 16 HD2 PRO 16 -6.897 -12.263 1.344 134 HD3 PRO 16 HD1 PRO 16 -7.536 -10.932 0.356 135 H GLN 17 H GLN 17 -4.201 -8.369 3.924 136 HA GLN 17 HA GLN 17 -2.172 -8.542 4.914 137 HB2 GLN 17 HB2 GLN 17 -3.519 -10.881 6.280 138 HB3 GLN 17 HB1 GLN 17 -1.990 -10.182 6.794 139 HG2 GLN 17 HG2 GLN 17 -3.090 -8.060 7.222 140 HG3 GLN 17 HG1 GLN 17 -4.622 -8.732 6.680 141 HE21 GLN 17 1HE2 GLN 17 -5.682 -10.177 7.991 142 HE22 GLN 17 2HE2 GLN 17 -5.278 -10.413 9.651 143 H GLY 18 H GLY 18 -1.990 -9.357 2.490 144 HA2 GLY 18 HA2 GLY 18 -1.027 -11.994 2.095 145 HA3 GLY 18 HA1 GLY 18 -0.822 -10.636 1.000 146 H GLY 19 H GLY 19 1.176 -12.488 1.366 147 HA2 GLY 19 HA2 GLY 19 3.040 -11.494 3.285 148 HA3 GLY 19 HA1 GLY 19 3.343 -12.744 2.077 149 H GLU 20 H GLU 20 4.155 -12.166 0.072 150 HA GLU 20 HA GLU 20 5.657 -9.773 0.119 151 HB2 GLU 20 HB2 GLU 20 5.274 -11.747 -2.124 152 HB3 GLU 20 HB1 GLU 20 6.404 -10.399 -2.158 153 HG2 GLU 20 HG2 GLU 20 6.457 -12.776 -0.323 154 HG3 GLU 20 HG1 GLU 20 7.609 -12.371 -1.593 155 H GLU 21 H GLU 21 2.604 -10.625 -1.221 156 HA GLU 21 HA GLU 21 2.250 -8.570 -3.073 157 HB2 GLU 21 HB2 GLU 21 0.261 -9.943 -1.275 158 HB3 GLU 21 HB1 GLU 21 -0.222 -8.736 -2.445 159 HG2 GLU 21 HG2 GLU 21 -0.619 -10.931 -3.314 160 HG3 GLU 21 HG1 GLU 21 0.666 -10.161 -4.237 161 H GLN 22 H GLN 22 1.332 -8.616 0.372 162 HA GLN 22 HA GLN 22 0.443 -5.927 0.317 163 HB2 GLN 22 HB2 GLN 22 -0.394 -7.610 1.952 164 HB3 GLN 22 HB1 GLN 22 1.176 -7.598 2.735 165 HG2 GLN 22 HG2 GLN 22 -0.441 -6.265 3.977 166 HG3 GLN 22 HG1 GLN 22 0.864 -5.257 3.356 167 HE21 GLN 22 1HE2 GLN 22 0.427 -3.794 1.753 168 HE22 GLN 22 2HE2 GLN 22 -1.179 -3.296 1.330 169 H ARG 23 H ARG 23 3.466 -7.465 0.984 170 HA ARG 23 HA ARG 23 4.879 -5.270 2.046 171 HB2 ARG 23 HB2 ARG 23 5.768 -7.683 0.478 172 HB3 ARG 23 HB1 ARG 23 6.899 -6.470 1.049 173 HG2 ARG 23 HG2 ARG 23 5.058 -8.043 2.836 174 HG3 ARG 23 HG1 ARG 23 6.736 -8.475 2.508 175 HD2 ARG 23 HD2 ARG 23 5.743 -5.934 3.802 176 HD3 ARG 23 HD1 ARG 23 6.601 -7.255 4.596 177 HE ARG 23 HE ARG 23 8.318 -6.568 2.680 178 HH11 ARG 23 HH11 ARG 23 6.622 -4.575 5.058 179 HH12 ARG 23 HH12 ARG 23 7.786 -3.353 5.114 180 HH21 ARG 23 HH21 ARG 23 9.953 -4.928 2.744 181 HH22 ARG 23 HH22 ARG 23 9.767 -3.563 3.766 182 H ARG 24 H ARG 24 4.769 -6.519 -1.304 183 HA ARG 24 HA ARG 24 6.205 -4.420 -2.461 184 HB2 ARG 24 HB2 ARG 24 5.820 -6.577 -3.586 185 HB3 ARG 24 HB1 ARG 24 4.110 -6.212 -3.717 186 HG2 ARG 24 HG2 ARG 24 5.355 -5.887 -5.836 187 HG3 ARG 24 HG1 ARG 24 4.557 -4.422 -5.270 188 HD2 ARG 24 HD2 ARG 24 6.872 -4.046 -6.113 189 HD3 ARG 24 HD1 ARG 24 6.628 -3.532 -4.447 190 HE ARG 24 HE ARG 24 7.642 -6.205 -4.736 191 HH11 ARG 24 HH11 ARG 24 8.567 -2.782 -4.517 192 HH12 ARG 24 HH12 ARG 24 10.094 -3.073 -3.854 193 HH21 ARG 24 HH21 ARG 24 9.741 -6.630 -3.832 194 HH22 ARG 24 HH22 ARG 24 10.799 -5.324 -3.471 195 H CYS 25 H CYS 25 2.755 -4.904 -1.992 196 HA CYS 25 HA CYS 25 1.659 -2.666 -3.086 197 HB2 CYS 25 HB2 CYS 25 1.066 -4.149 -0.570 198 HB3 CYS 25 HB1 CYS 25 0.155 -2.712 -0.992 199 H GLN 26 H GLN 26 2.956 -2.890 0.265 200 HA GLN 26 HA GLN 26 2.528 -0.138 0.682 201 HB2 GLN 26 HB2 GLN 26 4.233 -2.069 2.248 202 HB3 GLN 26 HB1 GLN 26 3.928 -0.407 2.735 203 HG2 GLN 26 HG2 GLN 26 1.477 -0.951 2.697 204 HG3 GLN 26 HG1 GLN 26 1.932 -2.638 2.472 205 HE21 GLN 26 1HE2 GLN 26 2.882 -3.768 4.210 206 HE22 GLN 26 2HE2 GLN 26 2.863 -3.119 5.798 207 H GLN 27 H GLN 27 5.282 -1.926 -0.496 208 HA GLN 27 HA GLN 27 7.213 0.074 -0.309 209 HB2 GLN 27 HB2 GLN 27 6.892 -2.059 -2.421 210 HB3 GLN 27 HB1 GLN 27 8.304 -1.028 -2.273 211 HG2 GLN 27 HG2 GLN 27 7.318 -3.004 -0.231 212 HG3 GLN 27 HG1 GLN 27 8.707 -3.205 -1.296 213 HE21 GLN 27 1HE2 GLN 27 10.541 -1.917 -0.940 214 HE22 GLN 27 2HE2 GLN 27 10.854 -1.210 0.599 215 H GLU 28 H GLU 28 5.003 -0.604 -3.025 216 HA GLU 28 HA GLU 28 5.883 1.772 -4.376 217 HB2 GLU 28 HB2 GLU 28 4.176 1.214 -6.073 218 HB3 GLU 28 HB1 GLU 28 5.230 -0.140 -5.715 219 HG2 GLU 28 HG2 GLU 28 3.482 -1.102 -4.288 220 HG3 GLU 28 HG1 GLU 28 2.427 0.249 -4.699 221 H CYS 29 H CYS 29 3.299 0.913 -2.266 222 HA CYS 29 HA CYS 29 1.470 2.986 -2.721 223 HB2 CYS 29 HB2 CYS 29 1.396 0.818 -1.227 224 HB3 CYS 29 HB1 CYS 29 2.007 1.897 0.015 225 H GLU 30 H GLU 30 4.129 2.684 -0.351 226 HA GLU 30 HA GLU 30 3.863 5.344 0.590 227 HB2 GLU 30 HB2 GLU 30 6.027 3.281 0.897 228 HB3 GLU 30 HB1 GLU 30 6.040 4.837 1.714 229 HG2 GLU 30 HG2 GLU 30 3.961 2.685 2.027 230 HG3 GLU 30 HG1 GLU 30 5.264 3.047 3.159 231 H GLU 31 H GLU 31 5.636 3.747 -1.917 232 HA GLU 31 HA GLU 31 7.655 5.622 -2.414 233 HB2 GLU 31 HB2 GLU 31 7.495 3.330 -3.405 234 HB3 GLU 31 HB1 GLU 31 6.199 3.918 -4.429 235 HG2 GLU 31 HG2 GLU 31 8.330 3.812 -5.604 236 HG3 GLU 31 HG1 GLU 31 7.699 5.457 -5.510 237 H ARG 32 H ARG 32 4.402 5.306 -3.743 238 HA ARG 32 HA ARG 32 4.561 7.682 -5.321 239 HB2 ARG 32 HB2 ARG 32 3.066 5.824 -5.882 240 HB3 ARG 32 HB1 ARG 32 2.162 6.094 -4.402 241 HG2 ARG 32 HG2 ARG 32 1.496 8.301 -5.219 242 HG3 ARG 32 HG1 ARG 32 2.386 8.010 -6.714 243 HD2 ARG 32 HD2 ARG 32 0.020 7.556 -7.020 244 HD3 ARG 32 HD1 ARG 32 0.961 6.071 -7.173 245 HE ARG 32 HE ARG 32 0.007 6.529 -4.532 246 HH11 ARG 32 HH11 ARG 32 -1.074 5.397 -7.684 247 HH12 ARG 32 HH12 ARG 32 -2.201 4.277 -7.069 248 HH21 ARG 32 HH21 ARG 32 -1.544 5.003 -3.674 249 HH22 ARG 32 HH22 ARG 32 -2.531 4.104 -4.737 250 H LEU 33 H LEU 33 3.481 6.900 -2.109 251 HA LEU 33 HA LEU 33 2.043 9.277 -1.561 252 HB2 LEU 33 HB2 LEU 33 1.806 7.195 -0.269 253 HB3 LEU 33 HB1 LEU 33 3.447 7.380 0.310 254 HG LEU 33 HG LEU 33 2.763 9.449 1.490 255 HD11 LEU 33 HD11 LEU 33 0.394 9.902 1.807 256 HD12 LEU 33 HD12 LEU 33 0.001 8.658 0.617 257 HD13 LEU 33 HD13 LEU 33 0.893 10.101 0.130 258 HD21 LEU 33 HD21 LEU 33 2.858 7.362 2.691 259 HD22 LEU 33 HD22 LEU 33 1.242 6.939 2.145 260 HD23 LEU 33 HD23 LEU 33 1.468 8.296 3.248 261 H ARG 34 H ARG 34 5.346 8.260 -0.822 262 HA ARG 34 HA ARG 34 6.106 10.823 0.234 263 HB2 ARG 34 HB2 ARG 34 7.063 8.730 1.078 264 HB3 ARG 34 HB1 ARG 34 7.683 8.357 -0.516 265 HG2 ARG 34 HG2 ARG 34 9.132 10.356 -0.364 266 HG3 ARG 34 HG1 ARG 34 8.546 10.593 1.288 267 HD2 ARG 34 HD2 ARG 34 9.390 8.439 1.947 268 HD3 ARG 34 HD1 ARG 34 9.873 8.086 0.292 269 HE ARG 34 HE ARG 34 11.085 10.085 2.055 270 HH11 ARG 34 HH11 ARG 34 11.250 8.057 -0.856 271 HH12 ARG 34 HH12 ARG 34 12.925 8.246 -1.058 272 HH21 ARG 34 HH21 ARG 34 13.409 10.329 1.747 273 HH22 ARG 34 HH22 ARG 34 14.170 9.544 0.420 274 H ASP 35 H ASP 35 6.239 12.439 -1.185 275 HA ASP 35 HA ASP 35 6.940 11.828 -3.941 276 HB2 ASP 35 HB2 ASP 35 4.885 13.173 -3.397 277 HB3 ASP 35 HB1 ASP 35 5.953 14.448 -2.816 Start of MODEL 11 1 H PCA 1 H PGL 1 -5.896 10.487 6.098 2 HA PCA 1 HA PGL 1 -4.469 8.506 5.526 3 HB2 PCA 1 HB1 PGL 1 -4.271 7.145 7.353 4 HB3 PCA 1 HB2 PGL 1 -5.892 6.501 6.972 5 HG2 PCA 1 HG1 PGL 1 -5.107 8.385 9.087 6 HG3 PCA 1 HG2 PGL 1 -6.674 7.544 8.839 7 H LYS 2 H LYS 2 -7.095 9.669 4.581 8 HA LYS 2 HA LYS 2 -8.808 7.583 3.882 9 HB2 LYS 2 HB2 LYS 2 -9.440 9.964 3.975 10 HB3 LYS 2 HB1 LYS 2 -8.415 10.278 2.584 11 HG2 LYS 2 HG2 LYS 2 -10.703 10.159 1.912 12 HG3 LYS 2 HG1 LYS 2 -9.791 8.788 1.250 13 HD2 LYS 2 HD2 LYS 2 -10.661 7.342 3.009 14 HD3 LYS 2 HD1 LYS 2 -11.555 8.694 3.712 15 HE2 LYS 2 HE2 LYS 2 -12.861 8.843 1.626 16 HE3 LYS 2 HE1 LYS 2 -11.965 7.462 0.992 17 HZ1 LYS 2 HZ1 LYS 2 -13.733 7.462 3.376 18 HZ2 LYS 2 HZ2 LYS 2 -12.834 6.140 2.855 19 HZ3 LYS 2 HZ3 LYS 2 -14.069 6.740 1.888 20 H GLU 3 H GLU 3 -6.190 9.203 2.164 21 HA GLU 3 HA GLU 3 -6.560 7.728 -0.233 22 HB2 GLU 3 HB2 GLU 3 -4.149 9.276 0.707 23 HB3 GLU 3 HB1 GLU 3 -4.382 8.660 -0.916 24 HG2 GLU 3 HG2 GLU 3 -6.399 10.084 -1.117 25 HG3 GLU 3 HG1 GLU 3 -6.027 10.769 0.465 26 H THR 4 H THR 4 -4.761 7.352 2.592 27 HA THR 4 HA THR 4 -2.993 5.287 1.902 28 HB THR 4 HB THR 4 -4.324 5.643 4.554 29 HG1 THR 4 HG1 THR 4 -2.172 7.057 4.623 30 HG21 THR 4 HG21 THR 4 -2.794 3.739 4.327 31 HG22 THR 4 HG22 THR 4 -2.124 4.949 5.418 32 HG23 THR 4 HG23 THR 4 -1.519 4.820 3.766 33 H GLU 5 H GLU 5 -6.235 5.262 3.394 34 HA GLU 5 HA GLU 5 -6.497 2.517 3.706 35 HB2 GLU 5 HB2 GLU 5 -7.877 4.346 4.742 36 HB3 GLU 5 HB1 GLU 5 -8.710 4.491 3.204 37 HG2 GLU 5 HG2 GLU 5 -10.046 3.172 4.650 38 HG3 GLU 5 HG1 GLU 5 -9.367 2.115 3.408 39 H ILE 6 H ILE 6 -7.658 4.656 1.099 40 HA ILE 6 HA ILE 6 -8.891 2.783 -0.587 41 HB ILE 6 HB ILE 6 -7.261 5.202 -1.412 42 HG12 ILE 6 HG12 ILE 6 -10.245 5.000 -1.013 43 HG13 ILE 6 HG11 ILE 6 -9.133 5.635 0.199 44 HG21 ILE 6 HG21 ILE 6 -7.669 3.691 -3.309 45 HG22 ILE 6 HG22 ILE 6 -8.583 5.187 -3.484 46 HG23 ILE 6 HG23 ILE 6 -9.396 3.715 -2.963 47 HD11 ILE 6 HD11 ILE 6 -10.159 7.440 -1.035 48 HD12 ILE 6 HD12 ILE 6 -9.574 6.734 -2.552 49 HD13 ILE 6 HD13 ILE 6 -8.422 7.335 -1.361 50 H CYS 7 H CYS 7 -5.630 4.032 -0.692 51 HA CYS 7 HA CYS 7 -4.462 2.506 -2.671 52 HB2 CYS 7 HB2 CYS 7 -3.339 4.398 -1.669 53 HB3 CYS 7 HB1 CYS 7 -3.302 3.603 -0.105 54 H ARG 8 H ARG 8 -4.676 1.778 0.796 55 HA ARG 8 HA ARG 8 -3.408 -0.714 0.593 56 HB2 ARG 8 HB2 ARG 8 -3.422 0.451 2.699 57 HB3 ARG 8 HB1 ARG 8 -5.174 0.446 2.750 58 HG2 ARG 8 HG2 ARG 8 -4.256 -1.196 4.293 59 HG3 ARG 8 HG1 ARG 8 -5.158 -1.993 3.008 60 HD2 ARG 8 HD2 ARG 8 -3.056 -2.487 1.852 61 HD3 ARG 8 HD1 ARG 8 -2.165 -1.712 3.165 62 HE ARG 8 HE ARG 8 -3.930 -3.849 3.967 63 HH11 ARG 8 HH11 ARG 8 -0.689 -3.110 2.825 64 HH12 ARG 8 HH12 ARG 8 0.064 -4.370 3.700 65 HH21 ARG 8 HH21 ARG 8 -2.969 -5.602 5.084 66 HH22 ARG 8 HH22 ARG 8 -1.293 -5.867 5.039 67 H GLN 9 H GLN 9 -6.800 0.240 0.338 68 HA GLN 9 HA GLN 9 -8.006 -2.286 0.631 69 HB2 GLN 9 HB2 GLN 9 -8.882 0.048 -1.060 70 HB3 GLN 9 HB1 GLN 9 -9.869 -1.382 -0.804 71 HG2 GLN 9 HG2 GLN 9 -9.909 -0.894 1.590 72 HG3 GLN 9 HG1 GLN 9 -8.923 0.539 1.304 73 HE21 GLN 9 1HE2 GLN 9 -12.030 -0.893 0.961 74 HE22 GLN 9 2HE2 GLN 9 -12.881 0.542 0.518 75 H TRP 10 H TRP 10 -6.567 -0.763 -2.134 76 HA TRP 10 HA TRP 10 -7.327 -2.520 -4.158 77 HB2 TRP 10 HB2 TRP 10 -6.070 -0.267 -4.264 78 HB3 TRP 10 HB1 TRP 10 -4.619 -1.207 -3.956 79 HD1 TRP 10 HD TRP 10 -7.210 -0.471 -6.600 80 HE1 TRP 10 HE1 TRP 10 -6.385 -1.346 -8.871 81 HE3 TRP 10 3HE TRP 10 -3.079 -3.021 -5.025 82 HZ2 TRP 10 HZ2 TRP 10 -4.255 -2.914 -9.866 83 HZ3 TRP 10 HZ3 TRP 10 -1.701 -4.181 -6.700 84 HH2 TRP 10 HH TRP 10 -2.274 -4.127 -9.062 85 H CYS 11 H CYS 11 -4.438 -2.532 -2.094 86 HA CYS 11 HA CYS 11 -3.715 -5.128 -3.033 87 HB2 CYS 11 HB2 CYS 11 -2.404 -3.163 -1.242 88 HB3 CYS 11 HB1 CYS 11 -1.898 -4.850 -1.173 89 H GLN 12 H GLN 12 -5.683 -4.013 -0.565 90 HA GLN 12 HA GLN 12 -5.397 -6.103 1.316 91 HB2 GLN 12 HB2 GLN 12 -6.638 -3.952 1.718 92 HB3 GLN 12 HB1 GLN 12 -7.891 -4.516 0.623 93 HG2 GLN 12 HG2 GLN 12 -8.229 -6.458 2.149 94 HG3 GLN 12 HG1 GLN 12 -7.127 -5.689 3.282 95 HE21 GLN 12 1HE2 GLN 12 -8.155 -2.966 2.640 96 HE22 GLN 12 2HE2 GLN 12 -9.703 -2.880 3.366 97 H VAL 13 H VAL 13 -7.190 -5.652 -1.641 98 HA VAL 13 HA VAL 13 -8.512 -8.196 -1.531 99 HB VAL 13 HB VAL 13 -8.117 -6.334 -3.900 100 HG11 VAL 13 HG11 VAL 13 -10.050 -7.486 -4.883 101 HG12 VAL 13 HG12 VAL 13 -10.084 -8.586 -3.504 102 HG13 VAL 13 3HG1 VAL 13 -8.703 -8.590 -4.599 103 HG21 VAL 13 HG21 VAL 13 -10.444 -6.540 -1.990 104 HG22 VAL 13 HG22 VAL 13 -10.394 -5.535 -3.438 105 HG23 VAL 13 HG23 VAL 13 -9.300 -5.203 -2.094 106 H MET 14 H MET 14 -5.659 -6.827 -3.072 107 HA MET 14 HA MET 14 -5.081 -9.084 -4.684 108 HB2 MET 14 HB2 MET 14 -3.226 -6.883 -3.780 109 HB3 MET 14 HB1 MET 14 -2.822 -8.107 -4.962 110 HG2 MET 14 HG2 MET 14 -5.076 -6.141 -5.254 111 HG3 MET 14 HG1 MET 14 -3.482 -5.970 -5.983 112 HE1 MET 14 HE1 MET 14 -5.876 -6.828 -9.002 113 HE2 MET 14 HE2 MET 14 -4.748 -5.645 -8.339 114 HE3 MET 14 3HE MET 14 -6.310 -5.907 -7.561 115 H LYS 15 H LYS 15 -3.538 -8.056 -1.582 116 HA LYS 15 HA LYS 15 -2.761 -10.845 -1.202 117 HB2 LYS 15 HB2 LYS 15 -0.844 -8.517 -0.891 118 HB3 LYS 15 HB1 LYS 15 -0.501 -10.179 -0.454 119 HG2 LYS 15 HG2 LYS 15 -1.033 -9.168 -3.247 120 HG3 LYS 15 HG1 LYS 15 0.546 -9.540 -2.555 121 HD2 LYS 15 HD2 LYS 15 -0.016 -11.872 -2.374 122 HD3 LYS 15 HD1 LYS 15 -1.686 -11.554 -2.849 123 HE2 LYS 15 HE2 LYS 15 -0.479 -12.453 -4.736 124 HE3 LYS 15 HE1 LYS 15 -0.880 -10.766 -5.038 125 HZ1 LYS 15 HZ1 LYS 15 1.318 -11.183 -5.729 126 HZ2 LYS 15 HZ2 LYS 15 1.741 -11.887 -4.271 127 HZ3 LYS 15 HZ3 LYS 15 1.425 -10.211 -4.347 128 HA PRO 16 HA PRO 16 -4.253 -9.227 2.771 129 HB2 PRO 16 HB2 PRO 16 -6.012 -11.429 3.035 130 HB3 PRO 16 HB1 PRO 16 -6.458 -9.779 2.603 131 HG2 PRO 16 HG2 PRO 16 -6.648 -12.014 0.924 132 HG3 PRO 16 HG1 PRO 16 -6.708 -10.323 0.409 133 HD2 PRO 16 HD2 PRO 16 -4.427 -12.247 0.344 134 HD3 PRO 16 HD1 PRO 16 -4.853 -10.945 -0.792 135 H GLN 17 H GLN 17 -2.892 -9.712 4.319 136 HA GLN 17 HA GLN 17 -1.548 -10.715 5.784 137 HB2 GLN 17 HB2 GLN 17 -3.257 -13.169 5.304 138 HB3 GLN 17 HB1 GLN 17 -2.010 -13.068 6.524 139 HG2 GLN 17 HG2 GLN 17 -4.012 -12.752 7.683 140 HG3 GLN 17 HG1 GLN 17 -3.355 -11.133 7.501 141 HE21 GLN 17 1HE2 GLN 17 -4.474 -9.635 6.237 142 HE22 GLN 17 2HE2 GLN 17 -6.065 -9.955 5.651 143 H GLY 18 H GLY 18 0.321 -10.515 4.704 144 HA2 GLY 18 HA2 GLY 18 1.405 -13.014 3.700 145 HA3 GLY 18 HA1 GLY 18 1.341 -11.674 2.562 146 H GLY 19 H GLY 19 3.698 -12.289 2.692 147 HA2 GLY 19 HA2 GLY 19 4.965 -10.788 4.870 148 HA3 GLY 19 HA1 GLY 19 5.727 -12.131 4.023 149 H GLU 20 H GLU 20 6.666 -11.812 2.092 150 HA GLU 20 HA GLU 20 7.719 -9.273 1.533 151 HB2 GLU 20 HB2 GLU 20 7.622 -11.776 -0.117 152 HB3 GLU 20 HB1 GLU 20 8.464 -10.329 -0.630 153 HG2 GLU 20 HG2 GLU 20 9.976 -11.948 0.289 154 HG3 GLU 20 HG1 GLU 20 9.925 -10.484 1.284 155 H GLU 21 H GLU 21 5.181 -11.102 0.064 156 HA GLU 21 HA GLU 21 4.668 -9.316 -2.093 157 HB2 GLU 21 HB2 GLU 21 2.804 -11.272 -0.774 158 HB3 GLU 21 HB1 GLU 21 2.537 -10.496 -2.328 159 HG2 GLU 21 HG2 GLU 21 4.431 -11.589 -3.276 160 HG3 GLU 21 HG1 GLU 21 4.883 -12.267 -1.712 161 H GLN 22 H GLN 22 3.535 -9.459 1.176 162 HA GLN 22 HA GLN 22 1.545 -7.424 0.856 163 HB2 GLN 22 HB2 GLN 22 1.410 -9.151 2.624 164 HB3 GLN 22 HB1 GLN 22 2.861 -8.492 3.358 165 HG2 GLN 22 HG2 GLN 22 1.688 -6.392 3.769 166 HG3 GLN 22 HG1 GLN 22 0.225 -7.075 3.058 167 HE21 GLN 22 1HE2 GLN 22 2.385 -7.141 5.760 168 HE22 GLN 22 2HE2 GLN 22 1.370 -8.062 6.802 169 H ARG 23 H ARG 23 4.916 -7.631 1.964 170 HA ARG 23 HA ARG 23 5.232 -4.962 2.670 171 HB2 ARG 23 HB2 ARG 23 6.861 -6.584 3.387 172 HB3 ARG 23 HB1 ARG 23 7.206 -7.054 1.726 173 HG2 ARG 23 HG2 ARG 23 8.983 -5.716 2.617 174 HG3 ARG 23 HG1 ARG 23 8.140 -4.871 1.310 175 HD2 ARG 23 HD2 ARG 23 6.806 -3.675 3.067 176 HD3 ARG 23 HD1 ARG 23 7.879 -4.375 4.278 177 HE ARG 23 HE ARG 23 9.644 -3.217 2.738 178 HH11 ARG 23 HH11 ARG 23 6.574 -1.987 3.957 179 HH12 ARG 23 HH12 ARG 23 6.954 -0.336 3.780 180 HH21 ARG 23 HH21 ARG 23 10.248 -0.921 2.557 181 HH22 ARG 23 HH22 ARG 23 9.105 0.276 2.975 182 H ARG 24 H ARG 24 5.616 -6.689 -0.364 183 HA ARG 24 HA ARG 24 6.618 -4.727 -2.037 184 HB2 ARG 24 HB2 ARG 24 6.149 -7.140 -2.590 185 HB3 ARG 24 HB1 ARG 24 4.448 -6.733 -2.687 186 HG2 ARG 24 HG2 ARG 24 4.984 -5.172 -4.539 187 HG3 ARG 24 HG1 ARG 24 6.656 -5.741 -4.475 188 HD2 ARG 24 HD2 ARG 24 4.211 -7.419 -5.036 189 HD3 ARG 24 HD1 ARG 24 5.429 -6.932 -6.209 190 HE ARG 24 HE ARG 24 6.890 -8.249 -4.392 191 HH11 ARG 24 HH11 ARG 24 3.916 -9.186 -6.101 192 HH12 ARG 24 HH12 ARG 24 4.254 -10.852 -6.061 193 HH21 ARG 24 HH21 ARG 24 7.334 -10.522 -4.318 194 HH22 ARG 24 HH22 ARG 24 6.243 -11.639 -4.995 195 H CYS 25 H CYS 25 3.241 -5.501 -1.324 196 HA CYS 25 HA CYS 25 2.157 -3.271 -2.628 197 HB2 CYS 25 HB2 CYS 25 1.123 -5.280 -0.719 198 HB3 CYS 25 HB1 CYS 25 0.190 -3.804 -0.951 199 H GLN 26 H GLN 26 3.295 -3.679 0.644 200 HA GLN 26 HA GLN 26 2.206 -1.286 1.666 201 HB2 GLN 26 HB2 GLN 26 3.022 -3.179 3.042 202 HB3 GLN 26 HB1 GLN 26 4.660 -2.802 2.541 203 HG2 GLN 26 HG2 GLN 26 4.476 -0.620 3.635 204 HG3 GLN 26 HG1 GLN 26 2.850 -1.047 4.178 205 HE21 GLN 26 1HE2 GLN 26 3.431 -0.933 6.346 206 HE22 GLN 26 2HE2 GLN 26 4.444 -2.109 7.091 207 H GLN 27 H GLN 27 5.410 -2.110 0.380 208 HA GLN 27 HA GLN 27 6.562 0.443 0.567 209 HB2 GLN 27 HB2 GLN 27 7.901 -1.572 0.217 210 HB3 GLN 27 HB1 GLN 27 7.136 -1.842 -1.338 211 HG2 GLN 27 HG2 GLN 27 8.178 0.128 -2.239 212 HG3 GLN 27 HG1 GLN 27 8.859 0.529 -0.665 213 HE21 GLN 27 1HE2 GLN 27 10.608 -0.630 0.092 214 HE22 GLN 27 2HE2 GLN 27 11.554 -1.650 -0.922 215 H GLU 28 H GLU 28 4.885 -1.179 -2.103 216 HA GLU 28 HA GLU 28 4.817 0.797 -4.028 217 HB2 GLU 28 HB2 GLU 28 2.868 -1.325 -3.218 218 HB3 GLU 28 HB1 GLU 28 2.441 -0.177 -4.472 219 HG2 GLU 28 HG2 GLU 28 4.925 -1.854 -4.580 220 HG3 GLU 28 HG1 GLU 28 3.374 -2.380 -5.241 221 H CYS 29 H CYS 29 2.651 0.321 -1.284 222 HA CYS 29 HA CYS 29 0.955 2.468 -1.968 223 HB2 CYS 29 HB2 CYS 29 0.328 0.452 -0.573 224 HB3 CYS 29 HB1 CYS 29 1.202 1.207 0.757 225 H GLU 30 H GLU 30 3.656 2.138 0.330 226 HA GLU 30 HA GLU 30 3.422 4.674 1.481 227 HB2 GLU 30 HB2 GLU 30 5.852 2.925 1.067 228 HB3 GLU 30 HB1 GLU 30 5.885 4.413 2.000 229 HG2 GLU 30 HG2 GLU 30 4.208 3.467 3.535 230 HG3 GLU 30 HG1 GLU 30 4.231 1.967 2.611 231 H GLU 31 H GLU 31 5.235 3.597 -1.331 232 HA GLU 31 HA GLU 31 6.342 6.107 -2.029 233 HB2 GLU 31 HB2 GLU 31 7.258 3.958 -2.764 234 HB3 GLU 31 HB1 GLU 31 5.797 3.628 -3.670 235 HG2 GLU 31 HG2 GLU 31 6.311 5.342 -5.248 236 HG3 GLU 31 HG1 GLU 31 7.657 5.917 -4.262 237 H ARG 32 H ARG 32 3.273 4.726 -2.468 238 HA ARG 32 HA ARG 32 2.448 6.454 -4.645 239 HB2 ARG 32 HB2 ARG 32 1.772 4.072 -4.439 240 HB3 ARG 32 HB1 ARG 32 0.920 4.479 -2.972 241 HG2 ARG 32 HG2 ARG 32 -0.754 5.584 -4.105 242 HG3 ARG 32 HG1 ARG 32 0.216 5.756 -5.580 243 HD2 ARG 32 HD2 ARG 32 -0.770 3.135 -4.426 244 HD3 ARG 32 HD1 ARG 32 -1.452 3.954 -5.839 245 HE ARG 32 HE ARG 32 0.965 3.780 -6.691 246 HH11 ARG 32 HH11 ARG 32 -0.683 1.151 -4.914 247 HH12 ARG 32 HH12 ARG 32 0.310 -0.058 -5.575 248 HH21 ARG 32 HH21 ARG 32 2.313 2.135 -7.496 249 HH22 ARG 32 HH22 ARG 32 2.142 0.505 -7.063 250 H LEU 33 H LEU 33 1.977 6.129 -1.211 251 HA LEU 33 HA LEU 33 0.031 8.205 -0.972 252 HB2 LEU 33 HB2 LEU 33 0.213 6.395 0.658 253 HB3 LEU 33 HB1 LEU 33 1.824 6.924 1.086 254 HG LEU 33 HG LEU 33 0.837 9.060 1.913 255 HD11 LEU 33 HD11 LEU 33 -1.213 9.085 0.640 256 HD12 LEU 33 HD12 LEU 33 -1.565 9.126 2.369 257 HD13 LEU 33 HD13 LEU 33 -1.769 7.628 1.463 258 HD21 LEU 33 HD21 LEU 33 -0.171 6.524 3.194 259 HD22 LEU 33 HD22 LEU 33 -0.046 8.096 3.984 260 HD23 LEU 33 HD23 LEU 33 1.412 7.260 3.445 261 H ARG 34 H ARG 34 3.504 7.977 -0.303 262 HA ARG 34 HA ARG 34 3.726 10.710 0.534 263 HB2 ARG 34 HB2 ARG 34 5.831 8.674 -0.193 264 HB3 ARG 34 HB1 ARG 34 6.182 10.264 0.475 265 HG2 ARG 34 HG2 ARG 34 5.025 9.715 2.503 266 HG3 ARG 34 HG1 ARG 34 4.497 8.181 1.824 267 HD2 ARG 34 HD2 ARG 34 6.788 7.401 1.721 268 HD3 ARG 34 HD1 ARG 34 7.370 8.959 2.323 269 HE ARG 34 HE ARG 34 6.012 8.493 4.328 270 HH11 ARG 34 HH11 ARG 34 7.444 5.799 2.505 271 HH12 ARG 34 HH12 ARG 34 7.206 4.683 3.778 272 HH21 ARG 34 HH21 ARG 34 5.793 6.976 6.020 273 HH22 ARG 34 HH22 ARG 34 6.326 5.363 5.819 274 H ASP 35 H ASP 35 4.588 8.905 -2.279 275 HA ASP 35 HA ASP 35 5.114 9.367 -4.367 276 HB2 ASP 35 HB2 ASP 35 2.838 10.291 -4.428 277 HB3 ASP 35 HB1 ASP 35 3.476 11.873 -3.986 Start of MODEL 12 1 H PCA 1 H PGL 1 -6.163 10.348 6.399 2 HA PCA 1 HA PGL 1 -4.538 8.422 6.192 3 HB2 PCA 1 HB1 PGL 1 -4.517 7.262 8.154 4 HB3 PCA 1 HB2 PGL 1 -5.974 6.413 7.563 5 HG2 PCA 1 HG1 PGL 1 -5.804 8.341 9.705 6 HG3 PCA 1 HG2 PGL 1 -7.264 7.513 9.064 7 H LYS 2 H LYS 2 -7.591 9.096 5.375 8 HA LYS 2 HA LYS 2 -8.732 6.755 4.402 9 HB2 LYS 2 HB2 LYS 2 -9.944 8.834 4.806 10 HB3 LYS 2 HB1 LYS 2 -9.070 9.607 3.497 11 HG2 LYS 2 HG2 LYS 2 -10.111 8.140 1.904 12 HG3 LYS 2 HG1 LYS 2 -10.951 7.295 3.211 13 HD2 LYS 2 HD2 LYS 2 -12.105 9.357 3.822 14 HD3 LYS 2 HD1 LYS 2 -11.251 10.225 2.548 15 HE2 LYS 2 HE2 LYS 2 -13.134 7.912 2.107 16 HE3 LYS 2 HE1 LYS 2 -13.566 9.613 1.955 17 HZ1 LYS 2 HZ1 LYS 2 -13.074 8.648 -0.180 18 HZ2 LYS 2 HZ2 LYS 2 -11.522 8.205 0.318 19 HZ3 LYS 2 HZ3 LYS 2 -11.934 9.823 0.189 20 H GLU 3 H GLU 3 -6.504 9.024 2.891 21 HA GLU 3 HA GLU 3 -6.721 8.084 0.263 22 HB2 GLU 3 HB2 GLU 3 -5.656 10.226 0.883 23 HB3 GLU 3 HB1 GLU 3 -4.338 9.341 1.625 24 HG2 GLU 3 HG2 GLU 3 -3.688 10.167 -0.520 25 HG3 GLU 3 HG1 GLU 3 -3.758 8.402 -0.521 26 H THR 4 H THR 4 -4.604 7.239 2.809 27 HA THR 4 HA THR 4 -3.230 5.246 1.285 28 HB THR 4 HB THR 4 -3.253 5.443 4.275 29 HG1 THR 4 HG1 THR 4 -2.636 7.384 2.699 30 HG21 THR 4 HG21 THR 4 -2.175 3.466 3.296 31 HG22 THR 4 HG22 THR 4 -0.980 4.524 4.055 32 HG23 THR 4 HG23 THR 4 -1.168 4.514 2.299 33 H GLU 5 H GLU 5 -6.111 5.316 3.196 34 HA GLU 5 HA GLU 5 -6.316 2.575 3.819 35 HB2 GLU 5 HB2 GLU 5 -7.608 4.279 4.995 36 HB3 GLU 5 HB1 GLU 5 -8.451 4.685 3.512 37 HG2 GLU 5 HG2 GLU 5 -9.536 2.547 3.486 38 HG3 GLU 5 HG1 GLU 5 -8.603 2.017 4.884 39 H ILE 6 H ILE 6 -7.777 4.489 1.184 40 HA ILE 6 HA ILE 6 -8.847 2.187 -0.105 41 HB ILE 6 HB ILE 6 -8.400 5.013 -1.158 42 HG12 ILE 6 HG12 ILE 6 -10.897 5.069 -1.275 43 HG13 ILE 6 HG11 ILE 6 -10.937 3.471 -0.555 44 HG21 ILE 6 HG21 ILE 6 -8.152 3.488 -3.066 45 HG22 ILE 6 HG22 ILE 6 -9.629 4.439 -3.192 46 HG23 ILE 6 HG23 ILE 6 -9.707 2.758 -2.676 47 HD11 ILE 6 HD11 ILE 6 -9.959 4.373 1.474 48 HD12 ILE 6 HD12 ILE 6 -11.448 5.228 1.043 49 HD13 ILE 6 HD13 ILE 6 -9.874 5.967 0.731 50 H CYS 7 H CYS 7 -5.858 3.892 -0.309 51 HA CYS 7 HA CYS 7 -4.691 2.612 -2.498 52 HB2 CYS 7 HB2 CYS 7 -3.693 4.577 -1.411 53 HB3 CYS 7 HB1 CYS 7 -3.415 3.632 0.043 54 H ARG 8 H ARG 8 -4.601 1.692 0.986 55 HA ARG 8 HA ARG 8 -3.277 -0.763 0.594 56 HB2 ARG 8 HB2 ARG 8 -3.480 0.150 2.863 57 HB3 ARG 8 HB1 ARG 8 -5.235 -0.027 2.795 58 HG2 ARG 8 HG2 ARG 8 -4.833 -2.500 2.386 59 HG3 ARG 8 HG1 ARG 8 -3.163 -2.201 2.836 60 HD2 ARG 8 HD2 ARG 8 -3.836 -1.535 5.048 61 HD3 ARG 8 HD1 ARG 8 -5.538 -1.618 4.585 62 HE ARG 8 HE ARG 8 -4.289 -4.078 4.071 63 HH11 ARG 8 HH11 ARG 8 -5.469 -2.159 6.791 64 HH12 ARG 8 HH12 ARG 8 -5.798 -3.492 7.797 65 HH21 ARG 8 HH21 ARG 8 -4.700 -5.953 5.485 66 HH22 ARG 8 HH22 ARG 8 -5.333 -5.699 7.033 67 H GLN 9 H GLN 9 -6.666 0.138 0.603 68 HA GLN 9 HA GLN 9 -7.975 -2.265 0.670 69 HB2 GLN 9 HB2 GLN 9 -9.117 -0.139 0.744 70 HB3 GLN 9 HB1 GLN 9 -8.631 0.213 -0.903 71 HG2 GLN 9 HG2 GLN 9 -10.043 -1.631 -1.694 72 HG3 GLN 9 HG1 GLN 9 -10.552 -1.931 -0.032 73 HE21 GLN 9 1HE2 GLN 9 -12.069 -1.105 -2.399 74 HE22 GLN 9 2HE2 GLN 9 -12.884 0.345 -1.963 75 H TRP 10 H TRP 10 -6.454 -0.739 -2.075 76 HA TRP 10 HA TRP 10 -7.343 -2.361 -4.172 77 HB2 TRP 10 HB2 TRP 10 -5.986 -0.220 -4.291 78 HB3 TRP 10 HB1 TRP 10 -4.576 -1.178 -3.867 79 HD1 TRP 10 HD TRP 10 -6.889 -0.347 -6.696 80 HE1 TRP 10 HE1 TRP 10 -5.956 -1.336 -8.890 81 HE3 TRP 10 3HE TRP 10 -3.129 -3.207 -4.771 82 HZ2 TRP 10 HZ2 TRP 10 -3.907 -3.101 -9.686 83 HZ3 TRP 10 HZ3 TRP 10 -1.730 -4.515 -6.305 84 HH2 TRP 10 HH TRP 10 -2.109 -4.465 -8.705 85 H CYS 11 H CYS 11 -4.502 -2.676 -2.101 86 HA CYS 11 HA CYS 11 -3.700 -5.199 -3.192 87 HB2 CYS 11 HB2 CYS 11 -2.754 -3.556 -0.852 88 HB3 CYS 11 HB1 CYS 11 -2.028 -5.091 -1.315 89 H GLN 12 H GLN 12 -5.511 -4.061 -0.468 90 HA GLN 12 HA GLN 12 -5.472 -6.301 1.191 91 HB2 GLN 12 HB2 GLN 12 -6.229 -3.982 1.765 92 HB3 GLN 12 HB1 GLN 12 -7.691 -4.302 0.849 93 HG2 GLN 12 HG2 GLN 12 -8.294 -6.076 2.393 94 HG3 GLN 12 HG1 GLN 12 -6.806 -5.809 3.300 95 HE21 GLN 12 1HE2 GLN 12 -8.825 -3.305 1.928 96 HE22 GLN 12 2HE2 GLN 12 -9.297 -2.604 3.431 97 H VAL 13 H VAL 13 -7.738 -5.275 -1.376 98 HA VAL 13 HA VAL 13 -9.301 -7.659 -1.126 99 HB VAL 13 HB VAL 13 -10.304 -5.498 -1.903 100 HG11 VAL 13 HG11 VAL 13 -8.791 -5.985 -4.452 101 HG12 VAL 13 HG12 VAL 13 -8.548 -4.657 -3.319 102 HG13 VAL 13 3HG1 VAL 13 -10.055 -4.777 -4.229 103 HG21 VAL 13 HG21 VAL 13 -11.487 -7.571 -2.340 104 HG22 VAL 13 HG22 VAL 13 -10.598 -7.782 -3.847 105 HG23 VAL 13 HG23 VAL 13 -11.727 -6.440 -3.672 106 H MET 14 H MET 14 -6.591 -6.641 -3.074 107 HA MET 14 HA MET 14 -6.662 -8.603 -5.086 108 HB2 MET 14 HB2 MET 14 -5.134 -6.680 -5.148 109 HB3 MET 14 HB1 MET 14 -4.279 -7.321 -3.755 110 HG2 MET 14 HG2 MET 14 -3.608 -9.278 -5.094 111 HG3 MET 14 HG1 MET 14 -4.414 -8.573 -6.493 112 HE1 MET 14 HE1 MET 14 -1.517 -8.175 -3.883 113 HE2 MET 14 HE2 MET 14 -2.358 -6.634 -3.711 114 HE3 MET 14 3HE MET 14 -0.748 -6.684 -4.414 115 H LYS 15 H LYS 15 -4.841 -8.627 -2.008 116 HA LYS 15 HA LYS 15 -5.462 -11.374 -1.639 117 HB2 LYS 15 HB2 LYS 15 -3.430 -11.480 -3.129 118 HB3 LYS 15 HB1 LYS 15 -2.532 -10.640 -1.870 119 HG2 LYS 15 HG2 LYS 15 -2.865 -12.447 -0.330 120 HG3 LYS 15 HG1 LYS 15 -3.935 -13.272 -1.456 121 HD2 LYS 15 HD2 LYS 15 -1.880 -14.391 -1.639 122 HD3 LYS 15 HD1 LYS 15 -1.941 -13.332 -3.042 123 HE2 LYS 15 HE2 LYS 15 0.250 -13.240 -2.093 124 HE3 LYS 15 HE1 LYS 15 -0.550 -11.698 -1.792 125 HZ1 LYS 15 HZ1 LYS 15 -0.463 -13.889 0.203 126 HZ2 LYS 15 HZ2 LYS 15 -0.832 -12.266 0.518 127 HZ3 LYS 15 HZ3 LYS 15 0.738 -12.745 0.069 128 HA PRO 16 HA PRO 16 -5.334 -9.164 2.300 129 HB2 PRO 16 HB2 PRO 16 -6.384 -11.249 3.757 130 HB3 PRO 16 HB1 PRO 16 -7.363 -10.072 2.881 131 HG2 PRO 16 HG2 PRO 16 -6.554 -12.831 2.076 132 HG3 PRO 16 HG1 PRO 16 -8.112 -12.011 1.866 133 HD2 PRO 16 HD2 PRO 16 -6.353 -12.286 -0.137 134 HD3 PRO 16 HD1 PRO 16 -7.382 -10.844 0.004 135 H GLN 17 H GLN 17 -3.431 -9.002 3.244 136 HA GLN 17 HA GLN 17 -1.581 -9.394 4.424 137 HB2 GLN 17 HB2 GLN 17 -2.760 -12.136 4.820 138 HB3 GLN 17 HB1 GLN 17 -1.244 -11.638 5.542 139 HG2 GLN 17 HG2 GLN 17 -3.937 -10.385 6.046 140 HG3 GLN 17 HG1 GLN 17 -3.115 -11.525 7.108 141 HE21 GLN 17 1HE2 GLN 17 -3.283 -8.271 6.013 142 HE22 GLN 17 2HE2 GLN 17 -2.141 -7.630 7.134 143 H GLY 18 H GLY 18 0.434 -10.823 4.499 144 HA2 GLY 18 HA2 GLY 18 1.202 -12.743 2.833 145 HA3 GLY 18 HA1 GLY 18 1.233 -11.319 1.794 146 H GLY 19 H GLY 19 3.543 -12.639 2.333 147 HA2 GLY 19 HA2 GLY 19 4.844 -11.228 4.503 148 HA3 GLY 19 HA1 GLY 19 5.591 -12.419 3.442 149 H GLU 20 H GLU 20 6.290 -11.814 1.422 150 HA GLU 20 HA GLU 20 7.448 -9.238 1.378 151 HB2 GLU 20 HB2 GLU 20 7.286 -11.310 -0.803 152 HB3 GLU 20 HB1 GLU 20 8.258 -9.847 -0.878 153 HG2 GLU 20 HG2 GLU 20 9.440 -10.638 1.175 154 HG3 GLU 20 HG1 GLU 20 8.579 -12.167 0.996 155 H GLU 21 H GLU 21 4.707 -10.684 -0.208 156 HA GLU 21 HA GLU 21 4.074 -8.768 -2.123 157 HB2 GLU 21 HB2 GLU 21 1.951 -10.079 -0.429 158 HB3 GLU 21 HB1 GLU 21 1.810 -9.533 -2.083 159 HG2 GLU 21 HG2 GLU 21 1.889 -11.835 -2.269 160 HG3 GLU 21 HG1 GLU 21 3.556 -11.356 -2.593 161 H GLN 22 H GLN 22 3.311 -8.824 1.305 162 HA GLN 22 HA GLN 22 1.696 -6.506 1.152 163 HB2 GLN 22 HB2 GLN 22 1.310 -8.189 2.876 164 HB3 GLN 22 HB1 GLN 22 2.895 -7.869 3.558 165 HG2 GLN 22 HG2 GLN 22 2.240 -5.690 4.242 166 HG3 GLN 22 HG1 GLN 22 0.716 -5.814 3.367 167 HE21 GLN 22 1HE2 GLN 22 1.250 -5.315 6.173 168 HE22 GLN 22 2HE2 GLN 22 0.372 -6.521 7.038 169 H ARG 23 H ARG 23 5.057 -7.119 1.987 170 HA ARG 23 HA ARG 23 5.634 -4.476 2.786 171 HB2 ARG 23 HB2 ARG 23 7.018 -6.491 3.275 172 HB3 ARG 23 HB1 ARG 23 7.469 -6.542 1.581 173 HG2 ARG 23 HG2 ARG 23 8.490 -4.347 1.798 174 HG3 ARG 23 HG1 ARG 23 8.059 -4.342 3.516 175 HD2 ARG 23 HD2 ARG 23 10.381 -5.037 3.213 176 HD3 ARG 23 HD1 ARG 23 9.407 -6.356 3.861 177 HE ARG 23 HE ARG 23 10.054 -6.123 1.001 178 HH11 ARG 23 HH11 ARG 23 9.795 -8.148 3.926 179 HH12 ARG 23 HH12 ARG 23 10.394 -9.539 3.170 180 HH21 ARG 23 HH21 ARG 23 10.834 -8.011 -0.020 181 HH22 ARG 23 HH22 ARG 23 10.983 -9.481 0.834 182 H ARG 24 H ARG 24 5.588 -6.136 -0.300 183 HA ARG 24 HA ARG 24 6.771 -4.100 -1.872 184 HB2 ARG 24 HB2 ARG 24 4.812 -6.268 -2.659 185 HB3 ARG 24 HB1 ARG 24 5.663 -5.240 -3.805 186 HG2 ARG 24 HG2 ARG 24 7.782 -6.147 -3.099 187 HG3 ARG 24 HG1 ARG 24 6.991 -7.099 -1.844 188 HD2 ARG 24 HD2 ARG 24 5.727 -8.286 -3.618 189 HD3 ARG 24 HD1 ARG 24 6.660 -7.399 -4.825 190 HE ARG 24 HE ARG 24 8.618 -8.488 -3.448 191 HH11 ARG 24 HH11 ARG 24 5.606 -10.007 -4.574 192 HH12 ARG 24 HH12 ARG 24 6.277 -11.555 -4.688 193 HH21 ARG 24 HH21 ARG 24 9.525 -10.641 -3.628 194 HH22 ARG 24 HH22 ARG 24 8.560 -11.945 -4.136 195 H CYS 25 H CYS 25 3.338 -4.952 -1.407 196 HA CYS 25 HA CYS 25 2.296 -2.708 -2.667 197 HB2 CYS 25 HB2 CYS 25 1.242 -4.660 -0.722 198 HB3 CYS 25 HB1 CYS 25 0.358 -3.147 -0.880 199 H GLN 26 H GLN 26 3.359 -3.066 0.689 200 HA GLN 26 HA GLN 26 2.440 -0.642 1.668 201 HB2 GLN 26 HB2 GLN 26 3.337 -2.334 3.140 202 HB3 GLN 26 HB1 GLN 26 4.902 -2.252 2.350 203 HG2 GLN 26 HG2 GLN 26 4.942 -1.152 4.502 204 HG3 GLN 26 HG1 GLN 26 5.234 -0.013 3.188 205 HE21 GLN 26 1HE2 GLN 26 4.633 1.742 4.325 206 HE22 GLN 26 2HE2 GLN 26 3.021 2.088 4.824 207 H GLN 27 H GLN 27 5.572 -1.423 0.174 208 HA GLN 27 HA GLN 27 6.556 1.208 0.272 209 HB2 GLN 27 HB2 GLN 27 8.049 -0.708 -0.054 210 HB3 GLN 27 HB1 GLN 27 7.316 -1.012 -1.624 211 HG2 GLN 27 HG2 GLN 27 8.092 1.141 -2.428 212 HG3 GLN 27 HG1 GLN 27 8.808 1.479 -0.858 213 HE21 GLN 27 1HE2 GLN 27 9.937 1.302 -3.482 214 HE22 GLN 27 2HE2 GLN 27 11.206 0.114 -3.415 215 H GLU 28 H GLU 28 4.951 -0.581 -2.323 216 HA GLU 28 HA GLU 28 4.979 1.378 -4.288 217 HB2 GLU 28 HB2 GLU 28 2.860 -0.676 -3.676 218 HB3 GLU 28 HB1 GLU 28 2.863 0.323 -5.120 219 HG2 GLU 28 HG2 GLU 28 5.003 -1.638 -4.338 220 HG3 GLU 28 HG1 GLU 28 3.736 -1.904 -5.536 221 H CYS 29 H CYS 29 2.604 0.831 -1.728 222 HA CYS 29 HA CYS 29 0.837 2.857 -2.451 223 HB2 CYS 29 HB2 CYS 29 0.376 1.018 -0.812 224 HB3 CYS 29 HB1 CYS 29 1.392 1.861 0.351 225 H GLU 30 H GLU 30 3.660 2.928 -0.276 226 HA GLU 30 HA GLU 30 3.296 5.622 0.482 227 HB2 GLU 30 HB2 GLU 30 5.752 3.871 0.584 228 HB3 GLU 30 HB1 GLU 30 5.706 5.507 1.223 229 HG2 GLU 30 HG2 GLU 30 3.902 4.813 2.762 230 HG3 GLU 30 HG1 GLU 30 4.051 3.167 2.151 231 H GLU 31 H GLU 31 5.149 4.126 -2.121 232 HA GLU 31 HA GLU 31 6.384 6.591 -2.859 233 HB2 GLU 31 HB2 GLU 31 6.174 4.025 -4.404 234 HB3 GLU 31 HB1 GLU 31 7.149 5.407 -4.884 235 HG2 GLU 31 HG2 GLU 31 8.390 5.167 -2.730 236 HG3 GLU 31 HG1 GLU 31 7.500 3.668 -2.462 237 H ARG 32 H ARG 32 3.468 4.984 -3.875 238 HA ARG 32 HA ARG 32 3.044 6.666 -6.154 239 HB2 ARG 32 HB2 ARG 32 1.075 5.025 -4.559 240 HB3 ARG 32 HB1 ARG 32 0.713 5.812 -6.092 241 HG2 ARG 32 HG2 ARG 32 2.414 4.464 -7.179 242 HG3 ARG 32 HG1 ARG 32 2.783 3.736 -5.608 243 HD2 ARG 32 HD2 ARG 32 0.492 2.842 -5.508 244 HD3 ARG 32 HD1 ARG 32 0.173 3.510 -7.111 245 HE ARG 32 HE ARG 32 2.316 2.048 -7.595 246 HH11 ARG 32 HH11 ARG 32 -0.703 1.195 -5.923 247 HH12 ARG 32 HH12 ARG 32 -0.496 -0.475 -6.169 248 HH21 ARG 32 HH21 ARG 32 2.523 -0.287 -7.955 249 HH22 ARG 32 HH22 ARG 32 1.302 -1.315 -7.350 250 H LEU 33 H LEU 33 1.890 6.615 -2.880 251 HA LEU 33 HA LEU 33 0.359 8.988 -2.954 252 HB2 LEU 33 HB2 LEU 33 0.199 7.396 -1.110 253 HB3 LEU 33 HB1 LEU 33 1.866 7.695 -0.677 254 HG LEU 33 HG LEU 33 1.267 10.007 -0.046 255 HD11 LEU 33 HD11 LEU 33 -1.083 10.612 0.195 256 HD12 LEU 33 HD12 LEU 33 -1.549 9.109 -0.603 257 HD13 LEU 33 HD13 LEU 33 -0.644 10.336 -1.489 258 HD21 LEU 33 HD21 LEU 33 1.329 8.248 1.638 259 HD22 LEU 33 HD22 LEU 33 -0.359 7.858 1.308 260 HD23 LEU 33 HD23 LEU 33 0.067 9.424 1.999 261 H ARG 34 H ARG 34 3.672 8.326 -1.996 262 HA ARG 34 HA ARG 34 5.451 9.511 -1.605 263 HB2 ARG 34 HB2 ARG 34 5.432 9.554 -4.046 264 HB3 ARG 34 HB1 ARG 34 4.510 11.047 -4.022 265 HG2 ARG 34 HG2 ARG 34 6.345 12.293 -3.266 266 HG3 ARG 34 HG1 ARG 34 7.229 10.846 -2.774 267 HD2 ARG 34 HD2 ARG 34 6.509 11.526 -5.626 268 HD3 ARG 34 HD1 ARG 34 8.084 11.837 -4.890 269 HE ARG 34 HE ARG 34 7.745 9.241 -4.404 270 HH11 ARG 34 HH11 ARG 34 7.384 11.020 -7.442 271 HH12 ARG 34 HH12 ARG 34 7.905 9.738 -8.425 272 HH21 ARG 34 HH21 ARG 34 8.490 7.471 -5.772 273 HH22 ARG 34 HH22 ARG 34 8.522 7.677 -7.453 274 H ASP 35 H ASP 35 4.781 10.104 0.293 275 HA ASP 35 HA ASP 35 4.424 12.965 0.701 276 HB2 ASP 35 HB2 ASP 35 2.205 12.055 1.062 277 HB3 ASP 35 HB1 ASP 35 2.853 10.757 2.058 Start of MODEL 13 1 H PCA 1 H PGL 1 -6.633 12.044 1.789 2 HA PCA 1 HA PGL 1 -4.756 10.387 1.855 3 HB2 PCA 1 HB1 PGL 1 -4.242 9.877 4.006 4 HB3 PCA 1 HB2 PGL 1 -5.631 8.753 3.999 5 HG2 PCA 1 HG1 PGL 1 -5.396 11.301 5.374 6 HG3 PCA 1 HG2 PGL 1 -6.780 10.153 5.369 7 H LYS 2 H LYS 2 -7.651 10.455 0.873 8 HA LYS 2 HA LYS 2 -8.647 7.835 1.097 9 HB2 LYS 2 HB2 LYS 2 -9.323 10.029 -0.849 10 HB3 LYS 2 HB1 LYS 2 -10.192 8.505 -0.735 11 HG2 LYS 2 HG2 LYS 2 -9.916 10.539 1.473 12 HG3 LYS 2 HG1 LYS 2 -11.351 10.276 0.480 13 HD2 LYS 2 HD2 LYS 2 -11.566 8.009 1.350 14 HD3 LYS 2 HD1 LYS 2 -10.090 8.201 2.286 15 HE2 LYS 2 HE2 LYS 2 -11.127 10.000 3.556 16 HE3 LYS 2 HE1 LYS 2 -12.618 9.778 2.640 17 HZ1 LYS 2 HZ1 LYS 2 -12.561 8.654 4.832 18 HZ2 LYS 2 HZ2 LYS 2 -11.367 7.601 4.219 19 HZ3 LYS 2 HZ3 LYS 2 -12.899 7.642 3.540 20 H GLU 3 H GLU 3 -6.424 9.237 -1.171 21 HA GLU 3 HA GLU 3 -6.570 7.072 -2.994 22 HB2 GLU 3 HB2 GLU 3 -4.450 7.904 -3.918 23 HB3 GLU 3 HB1 GLU 3 -5.598 9.209 -3.679 24 HG2 GLU 3 HG2 GLU 3 -4.433 9.797 -1.582 25 HG3 GLU 3 HG1 GLU 3 -3.256 8.534 -1.925 26 H THR 4 H THR 4 -4.943 7.602 -0.098 27 HA THR 4 HA THR 4 -3.206 5.329 -0.247 28 HB THR 4 HB THR 4 -4.041 6.906 2.173 29 HG1 THR 4 HG1 THR 4 -2.886 8.490 1.257 30 HG21 THR 4 HG21 THR 4 -1.563 5.264 1.605 31 HG22 THR 4 HG22 THR 4 -2.891 4.788 2.663 32 HG23 THR 4 HG23 THR 4 -1.873 6.163 3.093 33 H GLU 5 H GLU 5 -6.355 6.116 1.026 34 HA GLU 5 HA GLU 5 -6.844 3.818 2.551 35 HB2 GLU 5 HB2 GLU 5 -8.201 5.896 2.636 36 HB3 GLU 5 HB1 GLU 5 -8.835 5.520 1.042 37 HG2 GLU 5 HG2 GLU 5 -9.843 3.482 1.931 38 HG3 GLU 5 HG1 GLU 5 -9.219 3.879 3.530 39 H ILE 6 H ILE 6 -7.803 4.562 -0.836 40 HA ILE 6 HA ILE 6 -8.675 1.905 -1.310 41 HB ILE 6 HB ILE 6 -8.348 2.420 -3.776 42 HG12 ILE 6 HG12 ILE 6 -7.942 5.230 -2.730 43 HG13 ILE 6 HG11 ILE 6 -6.710 4.246 -3.509 44 HG21 ILE 6 HG21 ILE 6 -10.349 3.819 -3.881 45 HG22 ILE 6 HG22 ILE 6 -10.264 4.008 -2.118 46 HG23 ILE 6 HG23 ILE 6 -10.464 2.404 -2.845 47 HD11 ILE 6 HD11 ILE 6 -8.024 4.255 -5.570 48 HD12 ILE 6 HD12 ILE 6 -7.625 5.887 -5.032 49 HD13 ILE 6 HD13 ILE 6 -9.249 5.248 -4.777 50 H CYS 7 H CYS 7 -5.610 3.459 -1.644 51 HA CYS 7 HA CYS 7 -4.166 1.610 -3.063 52 HB2 CYS 7 HB2 CYS 7 -3.231 3.731 -2.395 53 HB3 CYS 7 HB1 CYS 7 -3.376 3.296 -0.701 54 H ARG 8 H ARG 8 -4.805 1.584 0.459 55 HA ARG 8 HA ARG 8 -3.532 -0.962 0.663 56 HB2 ARG 8 HB2 ARG 8 -3.418 0.486 2.595 57 HB3 ARG 8 HB1 ARG 8 -5.172 0.541 2.697 58 HG2 ARG 8 HG2 ARG 8 -4.277 -0.975 4.391 59 HG3 ARG 8 HG1 ARG 8 -5.222 -1.859 3.196 60 HD2 ARG 8 HD2 ARG 8 -3.089 -2.460 2.046 61 HD3 ARG 8 HD1 ARG 8 -2.221 -1.684 3.372 62 HE ARG 8 HE ARG 8 -4.091 -3.866 3.933 63 HH11 ARG 8 HH11 ARG 8 -0.735 -2.686 3.887 64 HH12 ARG 8 HH12 ARG 8 -0.141 -3.995 4.804 65 HH21 ARG 8 HH21 ARG 8 -3.218 -5.668 5.196 66 HH22 ARG 8 HH22 ARG 8 -1.562 -5.673 5.578 67 H GLN 9 H GLN 9 -6.910 0.148 0.572 68 HA GLN 9 HA GLN 9 -8.112 -2.302 1.177 69 HB2 GLN 9 HB2 GLN 9 -9.124 -0.103 -0.611 70 HB3 GLN 9 HB1 GLN 9 -10.082 -1.499 -0.151 71 HG2 GLN 9 HG2 GLN 9 -9.877 -0.858 2.196 72 HG3 GLN 9 HG1 GLN 9 -8.936 0.556 1.716 73 HE21 GLN 9 1HE2 GLN 9 -9.954 2.217 0.664 74 HE22 GLN 9 2HE2 GLN 9 -11.669 2.408 0.658 75 H TRP 10 H TRP 10 -7.011 -1.076 -1.926 76 HA TRP 10 HA TRP 10 -8.012 -3.061 -3.578 77 HB2 TRP 10 HB2 TRP 10 -6.779 -0.847 -4.119 78 HB3 TRP 10 HB1 TRP 10 -5.312 -1.806 -3.974 79 HD1 TRP 10 HD TRP 10 -8.223 -1.120 -6.221 80 HE1 TRP 10 HE1 TRP 10 -7.891 -2.310 -8.471 81 HE3 TRP 10 3HE TRP 10 -4.186 -4.011 -5.016 82 HZ2 TRP 10 HZ2 TRP 10 -6.147 -4.239 -9.593 83 HZ3 TRP 10 HZ3 TRP 10 -3.249 -5.504 -6.736 84 HH2 TRP 10 HH TRP 10 -4.211 -5.612 -8.972 85 H CYS 11 H CYS 11 -4.838 -2.807 -1.999 86 HA CYS 11 HA CYS 11 -3.905 -5.339 -2.776 87 HB2 CYS 11 HB2 CYS 11 -3.078 -3.486 -0.543 88 HB3 CYS 11 HB1 CYS 11 -2.239 -4.993 -0.893 89 H GLN 12 H GLN 12 -5.661 -4.257 0.084 90 HA GLN 12 HA GLN 12 -5.452 -6.567 1.628 91 HB2 GLN 12 HB2 GLN 12 -6.315 -4.467 2.534 92 HB3 GLN 12 HB1 GLN 12 -7.731 -4.588 1.499 93 HG2 GLN 12 HG2 GLN 12 -8.394 -6.648 2.670 94 HG3 GLN 12 HG1 GLN 12 -7.008 -6.479 3.734 95 HE21 GLN 12 1HE2 GLN 12 -8.998 -3.805 2.623 96 HE22 GLN 12 2HE2 GLN 12 -9.671 -3.440 4.168 97 H VAL 13 H VAL 13 -7.880 -5.633 -0.773 98 HA VAL 13 HA VAL 13 -9.395 -8.031 -0.402 99 HB VAL 13 HB VAL 13 -9.604 -5.910 -2.558 100 HG11 VAL 13 HG11 VAL 13 -11.825 -6.842 -3.039 101 HG12 VAL 13 HG12 VAL 13 -11.531 -8.133 -1.873 102 HG13 VAL 13 3HG1 VAL 13 -10.554 -8.029 -3.336 103 HG21 VAL 13 HG21 VAL 13 -10.082 -5.057 -0.330 104 HG22 VAL 13 HG22 VAL 13 -11.235 -6.365 -0.060 105 HG23 VAL 13 HG23 VAL 13 -11.560 -5.142 -1.289 106 H MET 14 H MET 14 -7.147 -6.862 -2.863 107 HA MET 14 HA MET 14 -7.563 -9.051 -4.630 108 HB2 MET 14 HB2 MET 14 -6.716 -6.847 -5.371 109 HB3 MET 14 HB1 MET 14 -5.223 -7.151 -4.506 110 HG2 MET 14 HG2 MET 14 -4.901 -7.582 -6.850 111 HG3 MET 14 HG1 MET 14 -4.801 -9.096 -5.950 112 HE1 MET 14 HE1 MET 14 -6.388 -10.182 -9.374 113 HE2 MET 14 HE2 MET 14 -5.087 -10.474 -8.223 114 HE3 MET 14 3HE MET 14 -5.158 -8.946 -9.105 115 H LYS 15 H LYS 15 -4.968 -8.316 -2.280 116 HA LYS 15 HA LYS 15 -4.188 -11.097 -2.489 117 HB2 LYS 15 HB2 LYS 15 -1.787 -10.369 -2.416 118 HB3 LYS 15 HB1 LYS 15 -2.649 -10.013 -3.902 119 HG2 LYS 15 HG2 LYS 15 -2.967 -7.671 -3.093 120 HG3 LYS 15 HG1 LYS 15 -1.956 -8.061 -1.705 121 HD2 LYS 15 HD2 LYS 15 -0.580 -6.981 -3.342 122 HD3 LYS 15 HD1 LYS 15 -0.166 -8.701 -3.292 123 HE2 LYS 15 HE2 LYS 15 -1.537 -9.108 -5.262 124 HE3 LYS 15 HE1 LYS 15 -1.981 -7.403 -5.320 125 HZ1 LYS 15 HZ1 LYS 15 -0.262 -7.909 -6.877 126 HZ2 LYS 15 HZ2 LYS 15 0.734 -8.544 -5.682 127 HZ3 LYS 15 HZ3 LYS 15 0.365 -6.888 -5.694 128 HA PRO 16 HA PRO 16 -4.649 -9.930 1.895 129 HB2 PRO 16 HB2 PRO 16 -6.230 -12.286 2.278 130 HB3 PRO 16 HB1 PRO 16 -6.768 -10.604 2.275 131 HG2 PRO 16 HG2 PRO 16 -7.475 -12.465 0.362 132 HG3 PRO 16 HG1 PRO 16 -7.493 -10.711 0.122 133 HD2 PRO 16 HD2 PRO 16 -5.424 -12.708 -0.685 134 HD3 PRO 16 HD1 PRO 16 -6.048 -11.297 -1.573 135 H GLN 17 H GLN 17 -2.971 -10.435 3.059 136 HA GLN 17 HA GLN 17 -1.399 -11.474 4.213 137 HB2 GLN 17 HB2 GLN 17 -3.232 -12.961 4.999 138 HB3 GLN 17 HB1 GLN 17 -2.863 -14.062 3.679 139 HG2 GLN 17 HG2 GLN 17 -0.649 -14.455 4.620 140 HG3 GLN 17 HG1 GLN 17 -0.995 -13.315 5.918 141 HE21 GLN 17 1HE2 GLN 17 -3.324 -15.620 4.637 142 HE22 GLN 17 2HE2 GLN 17 -3.404 -16.583 6.056 143 H GLY 18 H GLY 18 0.378 -11.132 3.106 144 HA2 GLY 18 HA2 GLY 18 1.508 -13.333 1.657 145 HA3 GLY 18 HA1 GLY 18 1.211 -11.894 0.683 146 H GLY 19 H GLY 19 3.776 -12.681 0.954 147 HA2 GLY 19 HA2 GLY 19 4.875 -11.183 3.193 148 HA3 GLY 19 HA1 GLY 19 5.767 -12.282 2.150 149 H GLU 20 H GLU 20 6.457 -11.585 0.151 150 HA GLU 20 HA GLU 20 7.279 -8.898 0.096 151 HB2 GLU 20 HB2 GLU 20 7.400 -11.030 -2.022 152 HB3 GLU 20 HB1 GLU 20 8.094 -9.432 -2.230 153 HG2 GLU 20 HG2 GLU 20 8.860 -11.440 -0.122 154 HG3 GLU 20 HG1 GLU 20 9.780 -11.053 -1.575 155 H GLU 21 H GLU 21 4.580 -10.541 -1.361 156 HA GLU 21 HA GLU 21 3.857 -8.585 -3.236 157 HB2 GLU 21 HB2 GLU 21 2.237 -10.624 -1.734 158 HB3 GLU 21 HB1 GLU 21 1.510 -9.528 -2.893 159 HG2 GLU 21 HG2 GLU 21 3.715 -11.479 -3.507 160 HG3 GLU 21 HG1 GLU 21 2.002 -11.731 -3.847 161 H GLN 22 H GLN 22 2.757 -8.986 0.123 162 HA GLN 22 HA GLN 22 1.199 -6.592 0.030 163 HB2 GLN 22 HB2 GLN 22 0.748 -8.583 1.549 164 HB3 GLN 22 HB1 GLN 22 2.117 -8.051 2.509 165 HG2 GLN 22 HG2 GLN 22 0.043 -7.302 3.501 166 HG3 GLN 22 HG1 GLN 22 0.991 -5.924 2.942 167 HE21 GLN 22 1HE2 GLN 22 -1.827 -7.850 2.395 168 HE22 GLN 22 2HE2 GLN 22 -2.623 -6.779 1.311 169 H ARG 23 H ARG 23 4.430 -7.457 1.067 170 HA ARG 23 HA ARG 23 5.163 -5.145 2.461 171 HB2 ARG 23 HB2 ARG 23 6.425 -7.275 2.377 172 HB3 ARG 23 HB1 ARG 23 6.820 -6.940 0.700 173 HG2 ARG 23 HG2 ARG 23 8.025 -4.949 1.396 174 HG3 ARG 23 HG1 ARG 23 7.655 -5.344 3.081 175 HD2 ARG 23 HD2 ARG 23 8.795 -7.516 2.783 176 HD3 ARG 23 HD1 ARG 23 9.227 -7.040 1.146 177 HE ARG 23 HE ARG 23 10.076 -5.228 3.197 178 HH11 ARG 23 HH11 ARG 23 10.954 -8.106 1.324 179 HH12 ARG 23 HH12 ARG 23 12.632 -7.895 1.520 180 HH21 ARG 23 HH21 ARG 23 12.392 -4.989 3.528 181 HH22 ARG 23 HH22 ARG 23 13.457 -6.112 2.821 182 H ARG 24 H ARG 24 5.319 -6.024 -0.946 183 HA ARG 24 HA ARG 24 6.548 -3.713 -1.926 184 HB2 ARG 24 HB2 ARG 24 6.252 -5.920 -3.090 185 HB3 ARG 24 HB1 ARG 24 4.567 -5.508 -3.325 186 HG2 ARG 24 HG2 ARG 24 5.142 -3.714 -4.787 187 HG3 ARG 24 HG1 ARG 24 6.858 -3.890 -4.417 188 HD2 ARG 24 HD2 ARG 24 5.096 -5.918 -5.784 189 HD3 ARG 24 HD1 ARG 24 6.361 -4.956 -6.544 190 HE ARG 24 HE ARG 24 7.924 -6.138 -4.975 191 HH11 ARG 24 HH11 ARG 24 5.002 -7.669 -6.178 192 HH12 ARG 24 HH12 ARG 24 5.464 -9.261 -5.893 193 HH21 ARG 24 HH21 ARG 24 8.684 -8.359 -4.602 194 HH22 ARG 24 HH22 ARG 24 7.697 -9.669 -5.042 195 H CYS 25 H CYS 25 3.123 -4.622 -1.545 196 HA CYS 25 HA CYS 25 1.970 -2.261 -2.458 197 HB2 CYS 25 HB2 CYS 25 1.055 -4.259 -0.404 198 HB3 CYS 25 HB1 CYS 25 0.131 -2.795 -0.694 199 H GLN 26 H GLN 26 3.081 -3.071 0.809 200 HA GLN 26 HA GLN 26 2.400 -0.727 2.139 201 HB2 GLN 26 HB2 GLN 26 4.817 -2.488 2.527 202 HB3 GLN 26 HB1 GLN 26 4.347 -1.212 3.633 203 HG2 GLN 26 HG2 GLN 26 2.293 -2.387 4.150 204 HG3 GLN 26 HG1 GLN 26 2.687 -3.627 2.958 205 HE21 GLN 26 1HE2 GLN 26 2.652 -5.223 4.531 206 HE22 GLN 26 2HE2 GLN 26 3.919 -5.401 5.683 207 H GLN 27 H GLN 27 5.503 -1.502 0.611 208 HA GLN 27 HA GLN 27 6.655 0.988 1.149 209 HB2 GLN 27 HB2 GLN 27 8.023 -0.952 0.646 210 HB3 GLN 27 HB1 GLN 27 7.405 -0.986 -0.999 211 HG2 GLN 27 HG2 GLN 27 8.472 1.068 -1.532 212 HG3 GLN 27 HG1 GLN 27 8.917 1.342 0.149 213 HE21 GLN 27 1HE2 GLN 27 10.583 0.184 1.034 214 HE22 GLN 27 2HE2 GLN 27 11.752 -0.635 0.067 215 H GLU 28 H GLU 28 5.059 -0.151 -1.808 216 HA GLU 28 HA GLU 28 5.491 2.195 -3.307 217 HB2 GLU 28 HB2 GLU 28 3.273 0.148 -3.479 218 HB3 GLU 28 HB1 GLU 28 3.565 1.397 -4.680 219 HG2 GLU 28 HG2 GLU 28 5.540 -0.740 -3.919 220 HG3 GLU 28 HG1 GLU 28 4.460 -0.815 -5.308 221 H CYS 29 H CYS 29 2.914 1.207 -1.130 222 HA CYS 29 HA CYS 29 1.154 3.336 -1.641 223 HB2 CYS 29 HB2 CYS 29 0.851 1.052 -0.352 224 HB3 CYS 29 HB1 CYS 29 1.288 2.031 1.044 225 H GLU 30 H GLU 30 3.647 2.813 0.825 226 HA GLU 30 HA GLU 30 3.173 5.296 2.086 227 HB2 GLU 30 HB2 GLU 30 5.405 3.299 2.342 228 HB3 GLU 30 HB1 GLU 30 5.318 4.766 3.308 229 HG2 GLU 30 HG2 GLU 30 3.174 4.061 4.218 230 HG3 GLU 30 HG1 GLU 30 3.213 2.615 3.216 231 H GLU 31 H GLU 31 5.258 4.304 -0.531 232 HA GLU 31 HA GLU 31 6.870 6.647 -0.488 233 HB2 GLU 31 HB2 GLU 31 7.450 4.487 -1.660 234 HB3 GLU 31 HB1 GLU 31 6.228 4.876 -2.859 235 HG2 GLU 31 HG2 GLU 31 8.437 5.437 -3.677 236 HG3 GLU 31 HG1 GLU 31 7.469 6.896 -3.464 237 H ARG 32 H ARG 32 3.846 5.726 -2.049 238 HA ARG 32 HA ARG 32 3.483 8.147 -3.488 239 HB2 ARG 32 HB2 ARG 32 2.259 6.097 -4.060 240 HB3 ARG 32 HB1 ARG 32 1.451 6.126 -2.501 241 HG2 ARG 32 HG2 ARG 32 0.372 8.253 -3.129 242 HG3 ARG 32 HG1 ARG 32 1.159 8.154 -4.699 243 HD2 ARG 32 HD2 ARG 32 -0.020 6.101 -5.203 244 HD3 ARG 32 HD1 ARG 32 -0.756 6.101 -3.600 245 HE ARG 32 HE ARG 32 -1.466 8.495 -4.599 246 HH11 ARG 32 HH11 ARG 32 -1.923 5.163 -5.712 247 HH12 ARG 32 HH12 ARG 32 -3.298 5.493 -6.647 248 HH21 ARG 32 HH21 ARG 32 -3.313 8.997 -5.933 249 HH22 ARG 32 HH22 ARG 32 -4.134 7.768 -6.764 250 H LEU 33 H LEU 33 2.590 7.023 -0.307 251 HA LEU 33 HA LEU 33 0.915 9.057 0.583 252 HB2 LEU 33 HB2 LEU 33 1.294 6.920 1.741 253 HB3 LEU 33 HB1 LEU 33 2.916 7.434 2.142 254 HG LEU 33 HG LEU 33 1.975 9.223 3.567 255 HD11 LEU 33 HD11 LEU 33 -0.662 7.917 2.923 256 HD12 LEU 33 HD12 LEU 33 -0.156 9.537 2.444 257 HD13 LEU 33 HD13 LEU 33 -0.398 9.157 4.149 258 HD21 LEU 33 HD21 LEU 33 0.986 6.446 4.190 259 HD22 LEU 33 HD22 LEU 33 1.223 7.750 5.354 260 HD23 LEU 33 HD23 LEU 33 2.607 7.062 4.506 261 H ARG 34 H ARG 34 4.408 8.804 0.607 262 HA ARG 34 HA ARG 34 6.095 10.250 0.904 263 HB2 ARG 34 HB2 ARG 34 3.999 12.267 0.080 264 HB3 ARG 34 HB1 ARG 34 5.709 12.644 0.249 265 HG2 ARG 34 HG2 ARG 34 6.284 11.178 -1.534 266 HG3 ARG 34 HG1 ARG 34 4.648 10.523 -1.593 267 HD2 ARG 34 HD2 ARG 34 5.364 13.388 -2.147 268 HD3 ARG 34 HD1 ARG 34 5.146 12.161 -3.397 269 HE ARG 34 HE ARG 34 2.863 12.110 -1.861 270 HH11 ARG 34 HH11 ARG 34 4.514 14.490 -3.896 271 HH12 ARG 34 HH12 ARG 34 3.089 15.318 -4.317 272 HH21 ARG 34 HH21 ARG 34 0.913 13.252 -2.432 273 HH22 ARG 34 HH22 ARG 34 0.977 14.592 -3.481 274 H ASP 35 H ASP 35 5.962 9.596 3.096 275 HA ASP 35 HA ASP 35 5.551 11.832 4.878 276 HB2 ASP 35 HB2 ASP 35 3.401 10.681 4.964 277 HB3 ASP 35 HB1 ASP 35 4.200 9.149 5.267 Start of MODEL 14 1 H PCA 1 H PGL 1 -8.615 9.314 6.715 2 HA PCA 1 HA PGL 1 -7.316 10.520 4.892 3 HB2 PCA 1 HB1 PGL 1 -5.056 10.317 5.087 4 HB3 PCA 1 HB2 PGL 1 -5.186 8.553 4.843 5 HG2 PCA 1 HG1 PGL 1 -4.788 10.026 7.341 6 HG3 PCA 1 HG2 PGL 1 -4.763 8.252 7.054 7 H LYS 2 H LYS 2 -8.754 9.921 3.458 8 HA LYS 2 HA LYS 2 -9.641 7.320 2.991 9 HB2 LYS 2 HB2 LYS 2 -9.928 9.826 1.380 10 HB3 LYS 2 HB1 LYS 2 -10.660 8.301 0.913 11 HG2 LYS 2 HG2 LYS 2 -11.906 8.274 3.018 12 HG3 LYS 2 HG1 LYS 2 -11.189 9.829 3.448 13 HD2 LYS 2 HD2 LYS 2 -12.213 10.877 1.535 14 HD3 LYS 2 HD1 LYS 2 -12.830 9.319 0.979 15 HE2 LYS 2 HE2 LYS 2 -14.172 9.146 3.028 16 HE3 LYS 2 HE1 LYS 2 -13.582 10.727 3.535 17 HZ1 LYS 2 HZ1 LYS 2 -15.776 10.810 2.488 18 HZ2 LYS 2 HZ2 LYS 2 -15.129 10.228 1.047 19 HZ3 LYS 2 HZ3 LYS 2 -14.651 11.723 1.641 20 H GLU 3 H GLU 3 -7.206 9.219 1.265 21 HA GLU 3 HA GLU 3 -7.061 7.395 -0.864 22 HB2 GLU 3 HB2 GLU 3 -6.278 9.780 -0.931 23 HB3 GLU 3 HB1 GLU 3 -4.901 9.299 0.044 24 HG2 GLU 3 HG2 GLU 3 -4.295 9.464 -2.269 25 HG3 GLU 3 HG1 GLU 3 -4.185 7.791 -1.700 26 H THR 4 H THR 4 -5.601 7.550 2.184 27 HA THR 4 HA THR 4 -3.643 5.520 1.810 28 HB THR 4 HB THR 4 -5.031 6.299 4.353 29 HG1 THR 4 HG1 THR 4 -2.646 7.429 4.188 30 HG21 THR 4 HG21 THR 4 -2.948 5.551 5.437 31 HG22 THR 4 HG22 THR 4 -2.299 5.108 3.858 32 HG23 THR 4 HG23 THR 4 -3.693 4.246 4.510 33 H GLU 5 H GLU 5 -7.024 5.556 2.793 34 HA GLU 5 HA GLU 5 -7.272 2.837 3.526 35 HB2 GLU 5 HB2 GLU 5 -9.363 4.740 2.452 36 HB3 GLU 5 HB1 GLU 5 -9.698 3.181 3.188 37 HG2 GLU 5 HG2 GLU 5 -8.378 5.505 4.559 38 HG3 GLU 5 HG1 GLU 5 -10.073 5.056 4.713 39 H ILE 6 H ILE 6 -8.008 4.556 0.532 40 HA ILE 6 HA ILE 6 -8.806 2.350 -1.018 41 HB ILE 6 HB ILE 6 -7.392 4.842 -2.004 42 HG12 ILE 6 HG12 ILE 6 -10.367 4.401 -1.735 43 HG13 ILE 6 HG11 ILE 6 -9.406 5.266 -0.540 44 HG21 ILE 6 HG21 ILE 6 -9.294 2.936 -3.382 45 HG22 ILE 6 HG22 ILE 6 -7.563 3.071 -3.685 46 HG23 ILE 6 HG23 ILE 6 -8.638 4.411 -4.089 47 HD11 ILE 6 HD11 ILE 6 -8.728 6.832 -2.238 48 HD12 ILE 6 HD12 ILE 6 -10.488 6.821 -2.025 49 HD13 ILE 6 HD13 ILE 6 -9.745 6.017 -3.423 50 H CYS 7 H CYS 7 -5.694 4.010 -0.811 51 HA CYS 7 HA CYS 7 -4.117 2.501 -2.486 52 HB2 CYS 7 HB2 CYS 7 -3.405 4.578 -1.251 53 HB3 CYS 7 HB1 CYS 7 -3.206 3.594 0.187 54 H ARG 8 H ARG 8 -4.825 1.788 0.946 55 HA ARG 8 HA ARG 8 -3.318 -0.627 0.897 56 HB2 ARG 8 HB2 ARG 8 -3.561 0.445 3.027 57 HB3 ARG 8 HB1 ARG 8 -5.311 0.468 2.879 58 HG2 ARG 8 HG2 ARG 8 -4.622 -1.228 4.477 59 HG3 ARG 8 HG1 ARG 8 -5.365 -1.975 3.070 60 HD2 ARG 8 HD2 ARG 8 -3.075 -2.449 2.193 61 HD3 ARG 8 HD1 ARG 8 -2.414 -1.822 3.708 62 HE ARG 8 HE ARG 8 -4.395 -3.877 4.014 63 HH11 ARG 8 HH11 ARG 8 -0.905 -3.304 3.675 64 HH12 ARG 8 HH12 ARG 8 -0.432 -4.739 4.429 65 HH21 ARG 8 HH21 ARG 8 -3.747 -5.892 5.060 66 HH22 ARG 8 HH22 ARG 8 -2.100 -6.251 5.211 67 H GLN 9 H GLN 9 -6.797 0.123 0.764 68 HA GLN 9 HA GLN 9 -7.790 -2.456 0.848 69 HB2 GLN 9 HB2 GLN 9 -9.210 -0.486 1.079 70 HB3 GLN 9 HB1 GLN 9 -8.937 -0.069 -0.603 71 HG2 GLN 9 HG2 GLN 9 -10.141 -2.016 -1.338 72 HG3 GLN 9 HG1 GLN 9 -10.301 -2.592 0.318 73 HE21 GLN 9 1HE2 GLN 9 -11.770 -1.626 1.658 74 HE22 GLN 9 2HE2 GLN 9 -13.014 -0.576 1.120 75 H TRP 10 H TRP 10 -6.667 -0.617 -1.909 76 HA TRP 10 HA TRP 10 -7.459 -2.257 -3.999 77 HB2 TRP 10 HB2 TRP 10 -6.407 0.013 -4.168 78 HB3 TRP 10 HB1 TRP 10 -4.859 -0.732 -3.792 79 HD1 TRP 10 HD TRP 10 -7.489 -0.541 -6.558 80 HE1 TRP 10 HE1 TRP 10 -6.420 -1.273 -8.762 81 HE3 TRP 10 3HE TRP 10 -3.018 -2.112 -4.759 82 HZ2 TRP 10 HZ2 TRP 10 -3.976 -2.374 -9.631 83 HZ3 TRP 10 HZ3 TRP 10 -1.346 -2.997 -6.339 84 HH2 TRP 10 HH TRP 10 -1.822 -3.124 -8.724 85 H CYS 11 H CYS 11 -4.389 -2.357 -2.209 86 HA CYS 11 HA CYS 11 -3.618 -4.814 -3.460 87 HB2 CYS 11 HB2 CYS 11 -2.417 -3.000 -1.462 88 HB3 CYS 11 HB1 CYS 11 -1.889 -4.679 -1.436 89 H GLN 12 H GLN 12 -5.167 -3.938 -0.489 90 HA GLN 12 HA GLN 12 -4.886 -6.223 1.042 91 HB2 GLN 12 HB2 GLN 12 -5.902 -4.168 1.878 92 HB3 GLN 12 HB1 GLN 12 -7.257 -4.388 0.779 93 HG2 GLN 12 HG2 GLN 12 -7.861 -6.448 1.963 94 HG3 GLN 12 HG1 GLN 12 -6.548 -6.160 3.100 95 HE21 GLN 12 1HE2 GLN 12 -9.436 -6.346 3.499 96 HE22 GLN 12 2HE2 GLN 12 -9.895 -4.914 4.317 97 H VAL 13 H VAL 13 -7.326 -5.409 -1.396 98 HA VAL 13 HA VAL 13 -8.607 -7.976 -1.103 99 HB VAL 13 HB VAL 13 -9.225 -5.686 -2.984 100 HG11 VAL 13 HG11 VAL 13 -10.109 -7.792 -3.838 101 HG12 VAL 13 HG12 VAL 13 -11.419 -6.755 -3.269 102 HG13 VAL 13 3HG1 VAL 13 -10.874 -8.110 -2.281 103 HG21 VAL 13 HG21 VAL 13 -11.061 -5.180 -1.439 104 HG22 VAL 13 HG22 VAL 13 -9.486 -5.048 -0.655 105 HG23 VAL 13 HG23 VAL 13 -10.499 -6.462 -0.365 106 H MET 14 H MET 14 -6.598 -6.306 -3.489 107 HA MET 14 HA MET 14 -6.915 -8.129 -5.596 108 HB2 MET 14 HB2 MET 14 -5.952 -5.878 -5.880 109 HB3 MET 14 HB1 MET 14 -4.519 -6.389 -5.007 110 HG2 MET 14 HG2 MET 14 -4.130 -6.363 -7.403 111 HG3 MET 14 HG1 MET 14 -4.005 -8.001 -6.759 112 HE1 MET 14 HE1 MET 14 -5.462 -8.540 -10.369 113 HE2 MET 14 HE2 MET 14 -4.147 -8.928 -9.257 114 HE3 MET 14 3HE MET 14 -4.319 -7.290 -9.882 115 H LYS 15 H LYS 15 -4.596 -8.082 -2.926 116 HA LYS 15 HA LYS 15 -3.921 -10.805 -3.650 117 HB2 LYS 15 HB2 LYS 15 -1.999 -8.675 -2.696 118 HB3 LYS 15 HB1 LYS 15 -1.623 -10.389 -2.705 119 HG2 LYS 15 HG2 LYS 15 -2.037 -10.365 -5.187 120 HG3 LYS 15 HG1 LYS 15 -2.136 -8.606 -5.080 121 HD2 LYS 15 HD2 LYS 15 0.123 -8.526 -4.156 122 HD3 LYS 15 HD1 LYS 15 0.216 -10.284 -4.204 123 HE2 LYS 15 HE2 LYS 15 1.407 -9.479 -6.083 124 HE3 LYS 15 HE1 LYS 15 -0.112 -10.133 -6.691 125 HZ1 LYS 15 HZ1 LYS 15 -0.955 -7.805 -6.766 126 HZ2 LYS 15 HZ2 LYS 15 0.394 -8.060 -7.748 127 HZ3 LYS 15 HZ3 LYS 15 0.572 -7.292 -6.266 128 HA PRO 16 HA PRO 16 -5.729 -11.318 0.437 129 HB2 PRO 16 HB2 PRO 16 -4.698 -14.061 -0.052 130 HB3 PRO 16 HB1 PRO 16 -6.307 -13.532 0.455 131 HG2 PRO 16 HG2 PRO 16 -5.860 -14.376 -2.036 132 HG3 PRO 16 HG1 PRO 16 -6.978 -13.043 -1.703 133 HD2 PRO 16 HD2 PRO 16 -4.194 -12.965 -2.776 134 HD3 PRO 16 HD1 PRO 16 -5.598 -11.943 -3.177 135 H GLN 17 H GLN 17 -4.895 -12.036 2.459 136 HA GLN 17 HA GLN 17 -2.344 -10.897 2.878 137 HB2 GLN 17 HB2 GLN 17 -3.824 -12.556 4.907 138 HB3 GLN 17 HB1 GLN 17 -2.683 -11.251 5.207 139 HG2 GLN 17 HG2 GLN 17 -5.447 -11.000 4.045 140 HG3 GLN 17 HG1 GLN 17 -4.923 -10.481 5.636 141 HE21 GLN 17 1HE2 GLN 17 -6.095 -9.139 3.284 142 HE22 GLN 17 2HE2 GLN 17 -5.069 -7.783 2.979 143 H GLY 18 H GLY 18 -0.508 -11.777 2.398 144 HA2 GLY 18 HA2 GLY 18 -0.047 -14.586 3.096 145 HA3 GLY 18 HA1 GLY 18 0.532 -13.881 1.586 146 H GLY 19 H GLY 19 2.201 -12.489 1.595 147 HA2 GLY 19 HA2 GLY 19 3.308 -11.517 4.070 148 HA3 GLY 19 HA1 GLY 19 4.260 -12.799 3.343 149 H GLU 20 H GLU 20 5.035 -12.472 1.180 150 HA GLU 20 HA GLU 20 6.487 -10.100 0.940 151 HB2 GLU 20 HB2 GLU 20 5.844 -12.131 -1.198 152 HB3 GLU 20 HB1 GLU 20 7.000 -10.829 -1.394 153 HG2 GLU 20 HG2 GLU 20 8.229 -12.784 -0.946 154 HG3 GLU 20 HG1 GLU 20 8.262 -11.804 0.521 155 H GLU 21 H GLU 21 3.602 -11.157 -0.578 156 HA GLU 21 HA GLU 21 3.027 -9.220 -2.448 157 HB2 GLU 21 HB2 GLU 21 0.960 -10.318 -0.532 158 HB3 GLU 21 HB1 GLU 21 0.667 -9.672 -2.131 159 HG2 GLU 21 HG2 GLU 21 0.476 -11.969 -2.410 160 HG3 GLU 21 HG1 GLU 21 2.114 -11.631 -2.959 161 H GLN 22 H GLN 22 2.072 -9.155 0.964 162 HA GLN 22 HA GLN 22 1.045 -6.543 0.848 163 HB2 GLN 22 HB2 GLN 22 1.724 -8.341 3.162 164 HB3 GLN 22 HB1 GLN 22 1.140 -6.701 3.393 165 HG2 GLN 22 HG2 GLN 22 -0.701 -8.211 3.609 166 HG3 GLN 22 HG1 GLN 22 -0.900 -7.282 2.132 167 HE21 GLN 22 1HE2 GLN 22 -2.236 -8.757 1.181 168 HE22 GLN 22 2HE2 GLN 22 -1.727 -10.297 0.644 169 H ARG 23 H ARG 23 4.178 -7.836 1.801 170 HA ARG 23 HA ARG 23 5.252 -5.475 2.811 171 HB2 ARG 23 HB2 ARG 23 6.343 -7.595 3.168 172 HB3 ARG 23 HB1 ARG 23 6.519 -7.850 1.442 173 HG2 ARG 23 HG2 ARG 23 8.628 -7.258 2.407 174 HG3 ARG 23 HG1 ARG 23 8.042 -5.984 1.328 175 HD2 ARG 23 HD2 ARG 23 7.284 -4.685 3.261 176 HD3 ARG 23 HD1 ARG 23 7.878 -5.947 4.342 177 HE ARG 23 HE ARG 23 10.090 -5.362 3.009 178 HH11 ARG 23 HH11 ARG 23 7.718 -3.146 4.452 179 HH12 ARG 23 HH12 ARG 23 8.856 -1.947 4.812 180 HH21 ARG 23 HH21 ARG 23 11.630 -3.707 3.499 181 HH22 ARG 23 HH22 ARG 23 11.142 -2.254 4.254 182 H ARG 24 H ARG 24 5.292 -6.806 -0.477 183 HA ARG 24 HA ARG 24 6.696 -4.684 -1.698 184 HB2 ARG 24 HB2 ARG 24 4.654 -6.557 -2.894 185 HB3 ARG 24 HB1 ARG 24 5.685 -5.483 -3.821 186 HG2 ARG 24 HG2 ARG 24 7.658 -6.687 -2.976 187 HG3 ARG 24 HG1 ARG 24 6.585 -7.788 -2.106 188 HD2 ARG 24 HD2 ARG 24 7.300 -8.738 -4.246 189 HD3 ARG 24 HD1 ARG 24 5.556 -8.460 -4.210 190 HE ARG 24 HE ARG 24 7.142 -6.325 -5.287 191 HH11 ARG 24 HH11 ARG 24 5.324 -9.261 -6.099 192 HH12 ARG 24 HH12 ARG 24 5.024 -8.786 -7.711 193 HH21 ARG 24 HH21 ARG 24 6.701 -5.686 -7.487 194 HH22 ARG 24 HH22 ARG 24 5.817 -6.729 -8.508 195 H CYS 25 H CYS 25 3.246 -5.319 -1.351 196 HA CYS 25 HA CYS 25 2.366 -3.014 -2.643 197 HB2 CYS 25 HB2 CYS 25 1.094 -4.952 -0.791 198 HB3 CYS 25 HB1 CYS 25 0.269 -3.433 -1.131 199 H GLN 26 H GLN 26 3.358 -3.470 0.682 200 HA GLN 26 HA GLN 26 2.350 -1.027 1.642 201 HB2 GLN 26 HB2 GLN 26 3.154 -3.017 3.007 202 HB3 GLN 26 HB1 GLN 26 4.793 -2.557 2.600 203 HG2 GLN 26 HG2 GLN 26 2.916 -0.712 4.042 204 HG3 GLN 26 HG1 GLN 26 3.902 -1.898 4.886 205 HE21 GLN 26 1HE2 GLN 26 3.864 1.022 4.978 206 HE22 GLN 26 2HE2 GLN 26 5.479 1.509 4.616 207 H GLN 27 H GLN 27 5.400 -2.013 0.215 208 HA GLN 27 HA GLN 27 6.730 0.468 0.371 209 HB2 GLN 27 HB2 GLN 27 7.114 -1.812 -1.573 210 HB3 GLN 27 HB1 GLN 27 8.249 -0.488 -1.354 211 HG2 GLN 27 HG2 GLN 27 8.574 -1.173 0.975 212 HG3 GLN 27 HG1 GLN 27 7.459 -2.512 0.730 213 HE21 GLN 27 1HE2 GLN 27 8.580 -2.963 -2.028 214 HE22 GLN 27 2HE2 GLN 27 10.069 -3.767 -1.742 215 H GLU 28 H GLU 28 4.930 -1.082 -2.271 216 HA GLU 28 HA GLU 28 5.106 1.003 -4.128 217 HB2 GLU 28 HB2 GLU 28 2.882 -1.004 -3.748 218 HB3 GLU 28 HB1 GLU 28 3.014 0.073 -5.126 219 HG2 GLU 28 HG2 GLU 28 4.940 -2.106 -4.354 220 HG3 GLU 28 HG1 GLU 28 3.796 -2.134 -5.695 221 H CYS 29 H CYS 29 2.718 0.400 -1.594 222 HA CYS 29 HA CYS 29 0.957 2.446 -2.254 223 HB2 CYS 29 HB2 CYS 29 0.417 0.616 -0.660 224 HB3 CYS 29 HB1 CYS 29 1.504 1.348 0.513 225 H GLU 30 H GLU 30 3.533 2.488 0.248 226 HA GLU 30 HA GLU 30 3.194 5.162 0.975 227 HB2 GLU 30 HB2 GLU 30 5.599 3.367 1.094 228 HB3 GLU 30 HB1 GLU 30 5.599 4.999 1.744 229 HG2 GLU 30 HG2 GLU 30 3.730 2.803 2.586 230 HG3 GLU 30 HG1 GLU 30 5.189 3.287 3.448 231 H GLU 31 H GLU 31 5.164 3.738 -1.538 232 HA GLU 31 HA GLU 31 6.716 5.945 -2.249 233 HB2 GLU 31 HB2 GLU 31 6.914 3.500 -2.959 234 HB3 GLU 31 HB1 GLU 31 5.677 3.855 -4.151 235 HG2 GLU 31 HG2 GLU 31 7.768 3.981 -5.242 236 HG3 GLU 31 HG1 GLU 31 7.186 5.637 -5.047 237 H ARG 32 H ARG 32 3.530 4.885 -3.354 238 HA ARG 32 HA ARG 32 3.334 7.066 -5.285 239 HB2 ARG 32 HB2 ARG 32 1.306 4.950 -4.607 240 HB3 ARG 32 HB1 ARG 32 1.313 5.988 -6.029 241 HG2 ARG 32 HG2 ARG 32 3.398 4.948 -6.764 242 HG3 ARG 32 HG1 ARG 32 3.363 3.945 -5.310 243 HD2 ARG 32 HD2 ARG 32 1.178 3.030 -6.075 244 HD3 ARG 32 HD1 ARG 32 1.392 3.912 -7.590 245 HE ARG 32 HE ARG 32 3.448 2.042 -6.713 246 HH11 ARG 32 HH11 ARG 32 0.954 2.892 -9.103 247 HH12 ARG 32 HH12 ARG 32 1.354 1.623 -10.147 248 HH21 ARG 32 HH21 ARG 32 3.951 0.282 -8.143 249 HH22 ARG 32 HH22 ARG 32 3.106 0.103 -9.619 250 H LEU 33 H LEU 33 2.109 6.174 -2.209 251 HA LEU 33 HA LEU 33 -0.052 8.028 -2.086 252 HB2 LEU 33 HB2 LEU 33 0.101 6.024 -0.653 253 HB3 LEU 33 HB1 LEU 33 1.488 6.715 0.155 254 HG LEU 33 HG LEU 33 0.030 8.544 1.001 255 HD11 LEU 33 HD11 LEU 33 -2.179 6.881 -0.196 256 HD12 LEU 33 HD12 LEU 33 -1.698 8.504 -0.697 257 HD13 LEU 33 HD13 LEU 33 -2.398 8.244 0.899 258 HD21 LEU 33 HD21 LEU 33 -0.829 5.735 1.685 259 HD22 LEU 33 HD22 LEU 33 -1.113 7.166 2.674 260 HD23 LEU 33 HD23 LEU 33 0.535 6.608 2.384 261 H ARG 34 H ARG 34 3.346 8.141 -1.197 262 HA ARG 34 HA ARG 34 2.992 10.804 -0.098 263 HB2 ARG 34 HB2 ARG 34 4.586 8.819 0.718 264 HB3 ARG 34 HB1 ARG 34 5.676 9.575 -0.436 265 HG2 ARG 34 HG2 ARG 34 6.138 10.462 1.725 266 HG3 ARG 34 HG1 ARG 34 5.343 11.730 0.778 267 HD2 ARG 34 HD2 ARG 34 4.456 11.557 3.082 268 HD3 ARG 34 HD1 ARG 34 3.217 11.252 1.866 269 HE ARG 34 HE ARG 34 4.642 8.979 2.973 270 HH11 ARG 34 HH11 ARG 34 1.667 10.875 2.966 271 HH12 ARG 34 HH12 ARG 34 0.706 9.672 3.651 272 HH21 ARG 34 HH21 ARG 34 3.306 7.226 3.906 273 HH22 ARG 34 HH22 ARG 34 1.679 7.543 4.209 274 H ASP 35 H ASP 35 2.372 11.744 -2.057 275 HA ASP 35 HA ASP 35 4.633 12.376 -3.778 276 HB2 ASP 35 HB2 ASP 35 3.455 10.545 -4.912 277 HB3 ASP 35 HB1 ASP 35 1.948 11.445 -4.820 Start of MODEL 15 1 H PCA 1 H PGL 1 -6.198 11.535 3.392 2 HA PCA 1 HA PGL 1 -4.955 9.449 4.045 3 HB2 PCA 1 HB1 PGL 1 -5.470 8.850 6.166 4 HB3 PCA 1 HB2 PGL 1 -7.009 8.177 5.554 5 HG2 PCA 1 HG1 PGL 1 -6.561 10.650 7.065 6 HG3 PCA 1 HG2 PGL 1 -8.113 9.873 6.596 7 H LYS 2 H LYS 2 -7.484 10.316 2.379 8 HA LYS 2 HA LYS 2 -9.008 8.020 1.865 9 HB2 LYS 2 HB2 LYS 2 -8.469 10.380 0.074 10 HB3 LYS 2 HB1 LYS 2 -9.739 9.193 -0.147 11 HG2 LYS 2 HG2 LYS 2 -9.486 11.106 2.167 12 HG3 LYS 2 HG1 LYS 2 -10.598 11.254 0.808 13 HD2 LYS 2 HD2 LYS 2 -10.591 9.023 2.857 14 HD3 LYS 2 HD1 LYS 2 -11.718 10.371 2.809 15 HE2 LYS 2 HE2 LYS 2 -11.421 8.231 0.690 16 HE3 LYS 2 HE1 LYS 2 -12.721 8.352 1.867 17 HZ1 LYS 2 HZ1 LYS 2 -13.333 10.492 0.878 18 HZ2 LYS 2 HZ2 LYS 2 -13.436 9.225 -0.207 19 HZ3 LYS 2 HZ3 LYS 2 -12.150 10.292 -0.314 20 H GLU 3 H GLU 3 -6.201 9.375 0.234 21 HA GLU 3 HA GLU 3 -6.217 7.427 -1.806 22 HB2 GLU 3 HB2 GLU 3 -3.928 9.167 -0.890 23 HB3 GLU 3 HB1 GLU 3 -3.963 8.227 -2.375 24 HG2 GLU 3 HG2 GLU 3 -5.860 9.532 -3.169 25 HG3 GLU 3 HG1 GLU 3 -5.830 10.480 -1.683 26 H THR 4 H THR 4 -4.867 7.550 1.286 27 HA THR 4 HA THR 4 -3.137 5.293 1.075 28 HB THR 4 HB THR 4 -4.433 6.399 3.548 29 HG1 THR 4 HG1 THR 4 -2.181 7.484 3.541 30 HG21 THR 4 HG21 THR 4 -1.812 4.946 3.133 31 HG22 THR 4 HG22 THR 4 -3.266 4.260 3.856 32 HG23 THR 4 HG23 THR 4 -2.404 5.560 4.678 33 H GLU 5 H GLU 5 -6.482 5.810 2.030 34 HA GLU 5 HA GLU 5 -6.988 3.212 2.986 35 HB2 GLU 5 HB2 GLU 5 -8.846 5.340 1.959 36 HB3 GLU 5 HB1 GLU 5 -9.377 3.831 2.691 37 HG2 GLU 5 HG2 GLU 5 -7.702 5.946 4.018 38 HG3 GLU 5 HG1 GLU 5 -9.420 5.652 4.295 39 H ILE 6 H ILE 6 -7.786 4.729 -0.118 40 HA ILE 6 HA ILE 6 -8.840 2.340 -1.206 41 HB ILE 6 HB ILE 6 -7.939 4.913 -2.545 42 HG12 ILE 6 HG12 ILE 6 -10.368 5.080 -3.172 43 HG13 ILE 6 HG11 ILE 6 -10.668 3.633 -2.228 44 HG21 ILE 6 HG21 ILE 6 -8.821 4.115 -4.690 45 HG22 ILE 6 HG22 ILE 6 -9.073 2.521 -3.983 46 HG23 ILE 6 HG23 ILE 6 -7.439 3.161 -4.146 47 HD11 ILE 6 HD11 ILE 6 -9.675 6.273 -1.195 48 HD12 ILE 6 HD12 ILE 6 -9.912 4.826 -0.229 49 HD13 ILE 6 HD13 ILE 6 -11.303 5.612 -0.989 50 H CYS 7 H CYS 7 -5.678 3.773 -1.244 51 HA CYS 7 HA CYS 7 -4.420 2.062 -3.038 52 HB2 CYS 7 HB2 CYS 7 -3.378 4.113 -2.196 53 HB3 CYS 7 HB1 CYS 7 -3.265 3.410 -0.596 54 H ARG 8 H ARG 8 -4.934 1.675 0.467 55 HA ARG 8 HA ARG 8 -3.590 -0.835 0.463 56 HB2 ARG 8 HB2 ARG 8 -3.655 0.447 2.532 57 HB3 ARG 8 HB1 ARG 8 -5.413 0.366 2.546 58 HG2 ARG 8 HG2 ARG 8 -4.443 -1.226 4.130 59 HG3 ARG 8 HG1 ARG 8 -5.323 -2.058 2.848 60 HD2 ARG 8 HD2 ARG 8 -3.184 -2.466 1.680 61 HD3 ARG 8 HD1 ARG 8 -2.332 -1.683 3.007 62 HE ARG 8 HE ARG 8 -3.924 -4.144 3.332 63 HH11 ARG 8 HH11 ARG 8 -0.990 -2.232 4.007 64 HH12 ARG 8 HH12 ARG 8 -0.260 -3.433 4.961 65 HH21 ARG 8 HH21 ARG 8 -2.842 -5.850 4.631 66 HH22 ARG 8 HH22 ARG 8 -1.334 -5.541 5.306 67 H GLN 9 H GLN 9 -6.994 0.176 0.431 68 HA GLN 9 HA GLN 9 -7.977 -2.411 0.737 69 HB2 GLN 9 HB2 GLN 9 -9.367 -0.005 -0.420 70 HB3 GLN 9 HB1 GLN 9 -10.160 -1.535 -0.065 71 HG2 GLN 9 HG2 GLN 9 -8.875 0.356 1.888 72 HG3 GLN 9 HG1 GLN 9 -10.582 -0.063 1.753 73 HE21 GLN 9 1HE2 GLN 9 -11.256 -2.110 2.472 74 HE22 GLN 9 2HE2 GLN 9 -10.314 -3.037 3.578 75 H TRP 10 H TRP 10 -7.029 -0.712 -2.156 76 HA TRP 10 HA TRP 10 -8.112 -2.488 -4.041 77 HB2 TRP 10 HB2 TRP 10 -7.059 -0.323 -4.642 78 HB3 TRP 10 HB1 TRP 10 -5.493 -0.973 -4.180 79 HD1 TRP 10 HD TRP 10 -8.161 -1.284 -6.934 80 HE1 TRP 10 HE1 TRP 10 -7.070 -2.370 -8.999 81 HE3 TRP 10 3HE TRP 10 -3.662 -2.444 -4.923 82 HZ2 TRP 10 HZ2 TRP 10 -4.606 -3.545 -9.690 83 HZ3 TRP 10 HZ3 TRP 10 -1.954 -3.551 -6.345 84 HH2 TRP 10 HH TRP 10 -2.432 -4.089 -8.680 85 H CYS 11 H CYS 11 -4.988 -2.538 -2.419 86 HA CYS 11 HA CYS 11 -4.128 -5.032 -3.453 87 HB2 CYS 11 HB2 CYS 11 -3.351 -3.470 -0.995 88 HB3 CYS 11 HB1 CYS 11 -2.588 -4.991 -1.429 89 H GLN 12 H GLN 12 -5.812 -4.090 -0.504 90 HA GLN 12 HA GLN 12 -5.703 -6.475 0.873 91 HB2 GLN 12 HB2 GLN 12 -6.353 -4.314 1.867 92 HB3 GLN 12 HB1 GLN 12 -7.874 -4.393 0.988 93 HG2 GLN 12 HG2 GLN 12 -8.231 -5.024 3.268 94 HG3 GLN 12 HG1 GLN 12 -8.476 -6.428 2.229 95 HE21 GLN 12 1HE2 GLN 12 -7.919 -6.378 5.045 96 HE22 GLN 12 2HE2 GLN 12 -6.438 -7.242 5.266 97 H VAL 13 H VAL 13 -8.176 -5.305 -1.435 98 HA VAL 13 HA VAL 13 -9.649 -7.763 -1.056 99 HB VAL 13 HB VAL 13 -11.327 -6.922 -2.590 100 HG11 VAL 13 HG11 VAL 13 -10.458 -4.790 -0.657 101 HG12 VAL 13 HG12 VAL 13 -11.466 -6.188 -0.296 102 HG13 VAL 13 3HG1 VAL 13 -12.060 -4.932 -1.381 103 HG21 VAL 13 HG21 VAL 13 -9.495 -4.566 -3.050 104 HG22 VAL 13 HG22 VAL 13 -11.150 -4.711 -3.649 105 HG23 VAL 13 HG23 VAL 13 -9.901 -5.817 -4.224 106 H MET 14 H MET 14 -7.204 -6.630 -3.135 107 HA MET 14 HA MET 14 -7.828 -8.375 -5.313 108 HB2 MET 14 HB2 MET 14 -6.451 -6.339 -5.649 109 HB3 MET 14 HB1 MET 14 -5.183 -7.055 -4.663 110 HG2 MET 14 HG2 MET 14 -4.983 -8.890 -6.284 111 HG3 MET 14 HG1 MET 14 -6.206 -8.120 -7.290 112 HE1 MET 14 HE1 MET 14 -2.988 -7.576 -9.398 113 HE2 MET 14 HE2 MET 14 -4.650 -8.166 -9.383 114 HE3 MET 14 3HE MET 14 -3.414 -8.993 -8.439 115 H LYS 15 H LYS 15 -5.485 -8.488 -2.621 116 HA LYS 15 HA LYS 15 -5.683 -11.334 -2.653 117 HB2 LYS 15 HB2 LYS 15 -3.999 -10.927 -4.419 118 HB3 LYS 15 HB1 LYS 15 -3.005 -10.068 -3.253 119 HG2 LYS 15 HG2 LYS 15 -2.667 -12.066 -1.979 120 HG3 LYS 15 HG1 LYS 15 -3.815 -12.950 -2.982 121 HD2 LYS 15 HD2 LYS 15 -2.351 -12.603 -4.926 122 HD3 LYS 15 HD1 LYS 15 -1.189 -11.774 -3.888 123 HE2 LYS 15 HE2 LYS 15 -0.562 -14.110 -4.258 124 HE3 LYS 15 HE1 LYS 15 -0.917 -13.789 -2.561 125 HZ1 LYS 15 HZ1 LYS 15 -1.902 -15.858 -3.279 126 HZ2 LYS 15 HZ2 LYS 15 -2.808 -15.095 -4.477 127 HZ3 LYS 15 HZ3 LYS 15 -3.086 -14.770 -2.856 128 HA PRO 16 HA PRO 16 -4.776 -9.929 1.553 129 HB2 PRO 16 HB2 PRO 16 -6.591 -11.854 2.556 130 HB3 PRO 16 HB1 PRO 16 -6.882 -10.118 2.404 131 HG2 PRO 16 HG2 PRO 16 -8.182 -12.146 0.958 132 HG3 PRO 16 HG1 PRO 16 -8.196 -10.421 0.576 133 HD2 PRO 16 HD2 PRO 16 -6.603 -12.614 -0.635 134 HD3 PRO 16 HD1 PRO 16 -7.217 -11.108 -1.354 135 H GLN 17 H GLN 17 -2.965 -10.790 2.351 136 HA GLN 17 HA GLN 17 -2.816 -13.518 3.156 137 HB2 GLN 17 HB2 GLN 17 -2.329 -13.821 0.761 138 HB3 GLN 17 HB1 GLN 17 -1.035 -12.640 0.870 139 HG2 GLN 17 HG2 GLN 17 -0.171 -14.924 0.863 140 HG3 GLN 17 HG1 GLN 17 0.207 -14.089 2.366 141 HE21 GLN 17 1HE2 GLN 17 -2.972 -15.375 1.661 142 HE22 GLN 17 2HE2 GLN 17 -2.918 -16.650 2.810 143 H GLY 18 H GLY 18 -0.867 -10.703 2.274 144 HA2 GLY 18 HA2 GLY 18 0.314 -9.477 3.954 145 HA3 GLY 18 HA1 GLY 18 0.474 -10.985 4.848 146 H GLY 19 H GLY 19 2.631 -11.203 4.906 147 HA2 GLY 19 HA2 GLY 19 4.691 -11.869 4.189 148 HA3 GLY 19 HA1 GLY 19 3.839 -12.598 2.838 149 H GLU 20 H GLU 20 5.034 -12.122 1.145 150 HA GLU 20 HA GLU 20 6.496 -9.689 0.890 151 HB2 GLU 20 HB2 GLU 20 7.366 -11.781 -0.015 152 HB3 GLU 20 HB1 GLU 20 5.991 -11.917 -1.097 153 HG2 GLU 20 HG2 GLU 20 6.714 -9.939 -2.295 154 HG3 GLU 20 HG1 GLU 20 8.056 -9.730 -1.174 155 H GLU 21 H GLU 21 3.453 -10.888 -0.201 156 HA GLU 21 HA GLU 21 2.807 -9.130 -2.276 157 HB2 GLU 21 HB2 GLU 21 1.546 -11.191 -1.441 158 HB3 GLU 21 HB1 GLU 21 0.903 -10.167 -0.174 159 HG2 GLU 21 HG2 GLU 21 -0.697 -10.405 -1.956 160 HG3 GLU 21 HG1 GLU 21 -0.128 -8.736 -1.878 161 H GLN 22 H GLN 22 2.375 -8.919 1.180 162 HA GLN 22 HA GLN 22 1.185 -6.347 1.188 163 HB2 GLN 22 HB2 GLN 22 0.931 -7.918 3.022 164 HB3 GLN 22 HB1 GLN 22 2.641 -7.754 3.420 165 HG2 GLN 22 HG2 GLN 22 2.265 -5.374 3.892 166 HG3 GLN 22 HG1 GLN 22 0.558 -5.582 3.520 167 HE21 GLN 22 1HE2 GLN 22 2.565 -7.904 5.291 168 HE22 GLN 22 2HE2 GLN 22 1.710 -7.722 6.764 169 H ARG 23 H ARG 23 4.497 -7.507 1.500 170 HA ARG 23 HA ARG 23 5.675 -5.041 2.247 171 HB2 ARG 23 HB2 ARG 23 6.952 -7.262 0.630 172 HB3 ARG 23 HB1 ARG 23 7.804 -5.978 1.469 173 HG2 ARG 23 HG2 ARG 23 6.142 -8.119 2.781 174 HG3 ARG 23 HG1 ARG 23 7.896 -8.120 2.651 175 HD2 ARG 23 HD2 ARG 23 6.288 -5.992 4.070 176 HD3 ARG 23 HD1 ARG 23 7.015 -7.382 4.864 177 HE ARG 23 HE ARG 23 9.061 -6.170 3.512 178 HH11 ARG 23 HH11 ARG 23 6.778 -5.192 6.046 179 HH12 ARG 23 HH12 ARG 23 7.828 -4.063 6.758 180 HH21 ARG 23 HH21 ARG 23 10.536 -4.667 4.570 181 HH22 ARG 23 HH22 ARG 23 10.016 -3.778 5.920 182 H ARG 24 H ARG 24 5.110 -6.543 -0.892 183 HA ARG 24 HA ARG 24 6.236 -4.496 -2.435 184 HB2 ARG 24 HB2 ARG 24 4.190 -6.600 -3.089 185 HB3 ARG 24 HB1 ARG 24 4.708 -5.416 -4.280 186 HG2 ARG 24 HG2 ARG 24 6.537 -7.334 -2.846 187 HG3 ARG 24 HG1 ARG 24 5.910 -7.550 -4.484 188 HD2 ARG 24 HD2 ARG 24 6.988 -5.458 -5.171 189 HD3 ARG 24 HD1 ARG 24 7.621 -5.241 -3.546 190 HE ARG 24 HE ARG 24 8.480 -7.704 -4.412 191 HH11 ARG 24 HH11 ARG 24 8.864 -4.319 -5.435 192 HH12 ARG 24 HH12 ARG 24 10.425 -4.530 -6.061 193 HH21 ARG 24 HH21 ARG 24 10.652 -7.985 -5.190 194 HH22 ARG 24 HH22 ARG 24 11.492 -6.681 -5.893 195 H CYS 25 H CYS 25 2.842 -5.006 -1.516 196 HA CYS 25 HA CYS 25 1.985 -2.627 -2.714 197 HB2 CYS 25 HB2 CYS 25 0.774 -4.352 -0.595 198 HB3 CYS 25 HB1 CYS 25 0.054 -2.791 -0.971 199 H GLN 26 H GLN 26 3.282 -3.201 0.489 200 HA GLN 26 HA GLN 26 2.797 -0.727 1.661 201 HB2 GLN 26 HB2 GLN 26 3.653 -2.563 2.946 202 HB3 GLN 26 HB1 GLN 26 5.078 -2.681 1.931 203 HG2 GLN 26 HG2 GLN 26 5.849 -0.527 2.784 204 HG3 GLN 26 HG1 GLN 26 4.434 -0.434 3.828 205 HE21 GLN 26 1HE2 GLN 26 4.293 -1.758 5.594 206 HE22 GLN 26 2HE2 GLN 26 5.642 -2.623 6.217 207 H GLN 27 H GLN 27 5.612 -1.815 -0.163 208 HA GLN 27 HA GLN 27 7.159 0.488 -0.172 209 HB2 GLN 27 HB2 GLN 27 6.880 -1.677 -2.243 210 HB3 GLN 27 HB1 GLN 27 8.142 -0.456 -2.267 211 HG2 GLN 27 HG2 GLN 27 9.128 -1.303 -0.299 212 HG3 GLN 27 HG1 GLN 27 7.718 -2.302 0.053 213 HE21 GLN 27 1HE2 GLN 27 8.968 -4.115 0.156 214 HE22 GLN 27 2HE2 GLN 27 9.617 -4.920 -1.234 215 H GLU 28 H GLU 28 4.983 -0.634 -2.752 216 HA GLU 28 HA GLU 28 5.354 1.688 -4.306 217 HB2 GLU 28 HB2 GLU 28 3.526 0.818 -5.704 218 HB3 GLU 28 HB1 GLU 28 4.753 -0.393 -5.363 219 HG2 GLU 28 HG2 GLU 28 3.310 -1.341 -3.640 220 HG3 GLU 28 HG1 GLU 28 2.072 -0.147 -4.025 221 H CYS 29 H CYS 29 2.970 0.854 -1.866 222 HA CYS 29 HA CYS 29 1.092 2.826 -2.550 223 HB2 CYS 29 HB2 CYS 29 0.745 0.827 -1.003 224 HB3 CYS 29 HB1 CYS 29 1.538 1.784 0.243 225 H GLU 30 H GLU 30 3.678 2.838 -0.073 226 HA GLU 30 HA GLU 30 3.046 5.509 0.628 227 HB2 GLU 30 HB2 GLU 30 5.328 3.736 1.401 228 HB3 GLU 30 HB1 GLU 30 5.183 5.397 1.964 229 HG2 GLU 30 HG2 GLU 30 3.014 4.872 2.950 230 HG3 GLU 30 HG1 GLU 30 3.176 3.205 2.397 231 H GLU 31 H GLU 31 5.176 4.154 -1.710 232 HA GLU 31 HA GLU 31 6.782 6.490 -2.025 233 HB2 GLU 31 HB2 GLU 31 7.507 4.255 -2.801 234 HB3 GLU 31 HB1 GLU 31 6.207 4.259 -3.983 235 HG2 GLU 31 HG2 GLU 31 7.217 6.258 -5.014 236 HG3 GLU 31 HG1 GLU 31 8.565 6.112 -3.888 237 H ARG 32 H ARG 32 3.932 5.182 -3.611 238 HA ARG 32 HA ARG 32 3.526 7.238 -5.499 239 HB2 ARG 32 HB2 ARG 32 2.534 5.053 -5.733 240 HB3 ARG 32 HB1 ARG 32 1.688 5.231 -4.210 241 HG2 ARG 32 HG2 ARG 32 0.331 7.023 -5.207 242 HG3 ARG 32 HG1 ARG 32 1.161 6.755 -6.748 243 HD2 ARG 32 HD2 ARG 32 0.392 4.494 -6.833 244 HD3 ARG 32 HD1 ARG 32 -0.324 4.628 -5.228 245 HE ARG 32 HE ARG 32 -1.356 6.545 -7.042 246 HH11 ARG 32 HH11 ARG 32 -1.587 3.109 -6.136 247 HH12 ARG 32 HH12 ARG 32 -3.208 2.951 -6.618 248 HH21 ARG 32 HH21 ARG 32 -3.592 6.302 -7.711 249 HH22 ARG 32 HH22 ARG 32 -4.377 4.803 -7.543 250 H LEU 33 H LEU 33 2.440 6.695 -2.220 251 HA LEU 33 HA LEU 33 0.632 8.855 -2.058 252 HB2 LEU 33 HB2 LEU 33 0.634 6.889 -0.578 253 HB3 LEU 33 HB1 LEU 33 2.148 7.430 0.110 254 HG LEU 33 HG LEU 33 0.987 9.462 0.934 255 HD11 LEU 33 HD11 LEU 33 -1.449 9.459 1.023 256 HD12 LEU 33 HD12 LEU 33 -1.488 8.018 0.007 257 HD13 LEU 33 HD13 LEU 33 -0.857 9.537 -0.633 258 HD21 LEU 33 HD21 LEU 33 -0.107 6.806 1.838 259 HD22 LEU 33 HD22 LEU 33 -0.163 8.313 2.752 260 HD23 LEU 33 HD23 LEU 33 1.392 7.563 2.385 261 H ARG 34 H ARG 34 4.079 8.524 -1.495 262 HA ARG 34 HA ARG 34 4.431 10.989 -0.138 263 HB2 ARG 34 HB2 ARG 34 6.069 9.133 0.011 264 HB3 ARG 34 HB1 ARG 34 6.457 9.367 -1.683 265 HG2 ARG 34 HG2 ARG 34 7.254 11.632 -1.183 266 HG3 ARG 34 HG1 ARG 34 6.912 11.365 0.527 267 HD2 ARG 34 HD2 ARG 34 9.270 10.990 0.054 268 HD3 ARG 34 HD1 ARG 34 8.481 9.487 0.536 269 HE ARG 34 HE ARG 34 8.681 10.047 -2.301 270 HH11 ARG 34 HH11 ARG 34 10.017 8.270 0.465 271 HH12 ARG 34 HH12 ARG 34 10.784 7.089 -0.497 272 HH21 ARG 34 HH21 ARG 34 9.747 8.442 -3.592 273 HH22 ARG 34 HH22 ARG 34 10.654 7.194 -2.877 274 H ASP 35 H ASP 35 3.865 12.758 -1.053 275 HA ASP 35 HA ASP 35 4.989 13.468 -3.633 276 HB2 ASP 35 HB2 ASP 35 2.669 12.870 -4.119 277 HB3 ASP 35 HB1 ASP 35 2.119 13.865 -2.775 Start of MODEL 16 1 H PCA 1 H PGL 1 -6.307 12.060 2.547 2 HA PCA 1 HA PGL 1 -4.896 10.052 3.008 3 HB2 PCA 1 HB1 PGL 1 -4.847 9.789 5.290 4 HB3 PCA 1 HB2 PGL 1 -6.337 8.823 5.095 5 HG2 PCA 1 HG1 PGL 1 -6.049 11.476 6.267 6 HG3 PCA 1 HG2 PGL 1 -7.533 10.472 6.108 7 H LYS 2 H LYS 2 -7.736 10.621 1.819 8 HA LYS 2 HA LYS 2 -9.154 8.177 1.994 9 HB2 LYS 2 HB2 LYS 2 -9.405 10.438 0.010 10 HB3 LYS 2 HB1 LYS 2 -10.560 9.134 0.229 11 HG2 LYS 2 HG2 LYS 2 -9.826 11.195 2.298 12 HG3 LYS 2 HG1 LYS 2 -11.306 11.164 1.335 13 HD2 LYS 2 HD2 LYS 2 -11.923 9.025 2.339 14 HD3 LYS 2 HD1 LYS 2 -10.432 9.024 3.273 15 HE2 LYS 2 HE2 LYS 2 -11.123 11.038 4.433 16 HE3 LYS 2 HE1 LYS 2 -12.599 11.094 3.473 17 HZ1 LYS 2 HZ1 LYS 2 -11.860 8.896 5.328 18 HZ2 LYS 2 HZ2 LYS 2 -13.274 8.997 4.444 19 HZ3 LYS 2 HZ3 LYS 2 -12.978 10.111 5.669 20 H GLU 3 H GLU 3 -6.866 9.491 -0.285 21 HA GLU 3 HA GLU 3 -7.223 7.328 -2.104 22 HB2 GLU 3 HB2 GLU 3 -5.198 8.230 -3.249 23 HB3 GLU 3 HB1 GLU 3 -6.471 9.412 -3.002 24 HG2 GLU 3 HG2 GLU 3 -5.209 10.199 -0.979 25 HG3 GLU 3 HG1 GLU 3 -3.891 9.148 -1.490 26 H THR 4 H THR 4 -5.316 7.863 0.610 27 HA THR 4 HA THR 4 -3.448 5.733 0.290 28 HB THR 4 HB THR 4 -4.363 6.870 2.896 29 HG1 THR 4 HG1 THR 4 -2.780 8.583 2.404 30 HG21 THR 4 HG21 THR 4 -2.629 5.121 2.917 31 HG22 THR 4 HG22 THR 4 -1.957 6.663 3.447 32 HG23 THR 4 HG23 THR 4 -1.643 6.080 1.813 33 H GLU 5 H GLU 5 -6.593 6.198 1.725 34 HA GLU 5 HA GLU 5 -6.967 3.782 3.081 35 HB2 GLU 5 HB2 GLU 5 -8.331 5.825 3.340 36 HB3 GLU 5 HB1 GLU 5 -8.928 5.635 1.709 37 HG2 GLU 5 HG2 GLU 5 -10.591 4.983 3.325 38 HG3 GLU 5 HG1 GLU 5 -10.073 3.601 2.368 39 H ILE 6 H ILE 6 -7.853 4.785 -0.216 40 HA ILE 6 HA ILE 6 -8.871 2.339 -1.194 41 HB ILE 6 HB ILE 6 -7.316 4.408 -2.756 42 HG12 ILE 6 HG12 ILE 6 -10.299 4.236 -2.362 43 HG13 ILE 6 HG11 ILE 6 -9.246 5.363 -1.504 44 HG21 ILE 6 HG21 ILE 6 -7.606 2.309 -3.959 45 HG22 ILE 6 HG22 ILE 6 -8.592 3.583 -4.683 46 HG23 ILE 6 HG23 ILE 6 -9.345 2.363 -3.660 47 HD11 ILE 6 HD11 ILE 6 -8.572 6.341 -3.556 48 HD12 ILE 6 HD12 ILE 6 -10.350 6.397 -3.431 49 HD13 ILE 6 HD13 ILE 6 -9.554 5.210 -4.475 50 H CYS 7 H CYS 7 -5.691 3.763 -1.408 51 HA CYS 7 HA CYS 7 -4.229 1.878 -2.731 52 HB2 CYS 7 HB2 CYS 7 -3.325 4.036 -1.992 53 HB3 CYS 7 HB1 CYS 7 -3.319 3.477 -0.331 54 H ARG 8 H ARG 8 -4.883 1.769 0.805 55 HA ARG 8 HA ARG 8 -3.610 -0.763 1.044 56 HB2 ARG 8 HB2 ARG 8 -3.733 0.456 3.084 57 HB3 ARG 8 HB1 ARG 8 -5.464 0.707 2.917 58 HG2 ARG 8 HG2 ARG 8 -4.939 -0.949 4.665 59 HG3 ARG 8 HG1 ARG 8 -5.893 -1.646 3.362 60 HD2 ARG 8 HD2 ARG 8 -3.699 -2.493 2.392 61 HD3 ARG 8 HD1 ARG 8 -2.944 -2.030 3.916 62 HE ARG 8 HE ARG 8 -5.071 -3.558 4.651 63 HH11 ARG 8 HH11 ARG 8 -2.255 -4.089 2.612 64 HH12 ARG 8 HH12 ARG 8 -2.212 -5.772 2.820 65 HH21 ARG 8 HH21 ARG 8 -5.034 -5.874 4.990 66 HH22 ARG 8 HH22 ARG 8 -3.874 -6.835 4.228 67 H GLN 9 H GLN 9 -6.990 0.176 0.658 68 HA GLN 9 HA GLN 9 -8.128 -2.331 1.022 69 HB2 GLN 9 HB2 GLN 9 -9.403 -0.219 0.914 70 HB3 GLN 9 HB1 GLN 9 -9.089 -0.130 -0.808 71 HG2 GLN 9 HG2 GLN 9 -10.412 -2.087 -1.220 72 HG3 GLN 9 HG1 GLN 9 -10.606 -2.372 0.507 73 HE21 GLN 9 1HE2 GLN 9 -12.821 -2.296 0.318 74 HE22 GLN 9 2HE2 GLN 9 -13.694 -0.827 0.118 75 H TRP 10 H TRP 10 -6.660 -0.971 -1.851 76 HA TRP 10 HA TRP 10 -7.368 -2.961 -3.722 77 HB2 TRP 10 HB2 TRP 10 -6.308 -0.759 -4.262 78 HB3 TRP 10 HB1 TRP 10 -4.800 -1.370 -3.602 79 HD1 TRP 10 HD TRP 10 -7.155 -1.854 -6.604 80 HE1 TRP 10 HE1 TRP 10 -5.827 -2.943 -8.507 81 HE3 TRP 10 3HE TRP 10 -2.859 -2.816 -4.107 82 HZ2 TRP 10 HZ2 TRP 10 -3.267 -4.074 -8.903 83 HZ3 TRP 10 HZ3 TRP 10 -0.988 -3.910 -5.308 84 HH2 TRP 10 HH TRP 10 -1.200 -4.524 -7.653 85 H CYS 11 H CYS 11 -4.406 -2.673 -1.796 86 HA CYS 11 HA CYS 11 -3.434 -5.221 -2.515 87 HB2 CYS 11 HB2 CYS 11 -2.690 -3.270 -0.371 88 HB3 CYS 11 HB1 CYS 11 -1.907 -4.841 -0.498 89 H GLN 12 H GLN 12 -5.440 -4.118 0.089 90 HA GLN 12 HA GLN 12 -5.262 -6.196 1.898 91 HB2 GLN 12 HB2 GLN 12 -6.428 -4.082 2.282 92 HB3 GLN 12 HB1 GLN 12 -7.667 -4.551 1.131 93 HG2 GLN 12 HG2 GLN 12 -8.327 -6.387 2.575 94 HG3 GLN 12 HG1 GLN 12 -7.066 -5.942 3.725 95 HE21 GLN 12 1HE2 GLN 12 -8.482 -5.535 5.353 96 HE22 GLN 12 2HE2 GLN 12 -9.538 -4.170 5.381 97 H VAL 13 H VAL 13 -7.434 -5.774 -0.857 98 HA VAL 13 HA VAL 13 -8.727 -8.298 -0.449 99 HB VAL 13 HB VAL 13 -8.982 -6.308 -2.716 100 HG11 VAL 13 HG11 VAL 13 -10.765 -8.651 -2.031 101 HG12 VAL 13 HG12 VAL 13 -9.706 -8.536 -3.435 102 HG13 VAL 13 3HG1 VAL 13 -11.079 -7.440 -3.275 103 HG21 VAL 13 HG21 VAL 13 -10.643 -6.766 -0.245 104 HG22 VAL 13 HG22 VAL 13 -11.093 -5.714 -1.578 105 HG23 VAL 13 HG23 VAL 13 -9.657 -5.351 -0.618 106 H MET 14 H MET 14 -6.303 -7.062 -2.706 107 HA MET 14 HA MET 14 -6.440 -9.523 -4.209 108 HB2 MET 14 HB2 MET 14 -4.752 -7.078 -4.625 109 HB3 MET 14 HB1 MET 14 -4.559 -8.539 -5.581 110 HG2 MET 14 HG2 MET 14 -6.932 -8.355 -6.257 111 HG3 MET 14 HG1 MET 14 -7.023 -6.825 -5.388 112 HE1 MET 14 HE1 MET 14 -7.072 -5.816 -9.201 113 HE2 MET 14 HE2 MET 14 -7.954 -5.762 -7.677 114 HE3 MET 14 3HE MET 14 -7.740 -7.296 -8.517 115 H LYS 15 H LYS 15 -4.393 -8.335 -1.679 116 HA LYS 15 HA LYS 15 -2.540 -10.538 -2.224 117 HB2 LYS 15 HB2 LYS 15 -2.147 -7.904 -0.814 118 HB3 LYS 15 HB1 LYS 15 -1.071 -9.249 -0.512 119 HG2 LYS 15 HG2 LYS 15 -0.075 -7.733 -2.099 120 HG3 LYS 15 HG1 LYS 15 -0.448 -9.252 -2.908 121 HD2 LYS 15 HD2 LYS 15 -2.429 -8.181 -3.896 122 HD3 LYS 15 HD1 LYS 15 -2.015 -6.682 -3.059 123 HE2 LYS 15 HE2 LYS 15 -1.225 -6.587 -5.359 124 HE3 LYS 15 HE1 LYS 15 0.128 -6.609 -4.239 125 HZ1 LYS 15 HZ1 LYS 15 0.514 -8.065 -6.117 126 HZ2 LYS 15 HZ2 LYS 15 -0.876 -8.936 -5.792 127 HZ3 LYS 15 HZ3 LYS 15 0.424 -9.002 -4.716 128 HA PRO 16 HA PRO 16 -4.776 -12.350 1.265 129 HB2 PRO 16 HB2 PRO 16 -2.907 -14.567 0.762 130 HB3 PRO 16 HB1 PRO 16 -4.672 -14.567 0.771 131 HG2 PRO 16 HG2 PRO 16 -3.299 -14.793 -1.494 132 HG3 PRO 16 HG1 PRO 16 -4.818 -13.891 -1.419 133 HD2 PRO 16 HD2 PRO 16 -2.008 -12.861 -1.469 134 HD3 PRO 16 HD1 PRO 16 -3.463 -12.259 -2.296 135 H GLN 17 H GLN 17 -4.301 -11.759 3.208 136 HA GLN 17 HA GLN 17 -3.406 -11.566 5.229 137 HB2 GLN 17 HB2 GLN 17 -1.419 -13.634 4.291 138 HB3 GLN 17 HB1 GLN 17 -1.546 -13.070 5.952 139 HG2 GLN 17 HG2 GLN 17 -3.717 -14.457 4.393 140 HG3 GLN 17 HG1 GLN 17 -2.697 -15.199 5.624 141 HE21 GLN 17 1HE2 GLN 17 -5.585 -14.840 5.478 142 HE22 GLN 17 2HE2 GLN 17 -6.073 -13.987 6.889 143 H GLY 18 H GLY 18 -0.520 -11.854 3.204 144 HA2 GLY 18 HA2 GLY 18 0.215 -9.351 2.899 145 HA3 GLY 18 HA1 GLY 18 0.615 -9.572 4.601 146 H GLY 19 H GLY 19 2.675 -10.067 4.937 147 HA2 GLY 19 HA2 GLY 19 4.701 -11.133 4.692 148 HA3 GLY 19 HA1 GLY 19 4.048 -12.004 3.304 149 H GLU 20 H GLU 20 5.763 -11.623 1.958 150 HA GLU 20 HA GLU 20 7.032 -9.204 1.460 151 HB2 GLU 20 HB2 GLU 20 7.620 -10.179 -0.765 152 HB3 GLU 20 HB1 GLU 20 7.962 -11.231 0.600 153 HG2 GLU 20 HG2 GLU 20 5.994 -12.544 0.137 154 HG3 GLU 20 HG1 GLU 20 5.526 -11.437 -1.152 155 H GLU 21 H GLU 21 4.015 -10.403 0.267 156 HA GLU 21 HA GLU 21 3.507 -8.580 -1.796 157 HB2 GLU 21 HB2 GLU 21 1.657 -10.051 0.070 158 HB3 GLU 21 HB1 GLU 21 1.101 -9.119 -1.308 159 HG2 GLU 21 HG2 GLU 21 2.922 -11.511 -1.422 160 HG3 GLU 21 HG1 GLU 21 1.200 -11.501 -1.802 161 H GLN 22 H GLN 22 2.978 -8.420 1.665 162 HA GLN 22 HA GLN 22 1.516 -5.948 1.581 163 HB2 GLN 22 HB2 GLN 22 1.142 -7.663 3.302 164 HB3 GLN 22 HB1 GLN 22 2.779 -7.430 3.883 165 HG2 GLN 22 HG2 GLN 22 2.196 -5.135 4.511 166 HG3 GLN 22 HG1 GLN 22 0.545 -5.420 3.954 167 HE21 GLN 22 1HE2 GLN 22 -0.788 -6.772 5.144 168 HE22 GLN 22 2HE2 GLN 22 -0.411 -7.266 6.748 169 H ARG 23 H ARG 23 4.790 -7.018 2.176 170 HA ARG 23 HA ARG 23 5.938 -4.599 3.058 171 HB2 ARG 23 HB2 ARG 23 7.201 -6.789 1.395 172 HB3 ARG 23 HB1 ARG 23 8.087 -5.523 2.222 173 HG2 ARG 23 HG2 ARG 23 7.299 -6.392 4.370 174 HG3 ARG 23 HG1 ARG 23 6.430 -7.675 3.521 175 HD2 ARG 23 HD2 ARG 23 8.590 -8.413 2.551 176 HD3 ARG 23 HD1 ARG 23 9.398 -7.187 3.520 177 HE ARG 23 HE ARG 23 8.073 -8.541 5.382 178 HH11 ARG 23 HH11 ARG 23 10.152 -9.661 2.739 179 HH12 ARG 23 HH12 ARG 23 10.650 -11.072 3.568 180 HH21 ARG 23 HH21 ARG 23 8.789 -10.500 6.503 181 HH22 ARG 23 HH22 ARG 23 9.878 -11.544 5.707 182 H ARG 24 H ARG 24 5.740 -6.026 -0.191 183 HA ARG 24 HA ARG 24 6.782 -3.866 -1.613 184 HB2 ARG 24 HB2 ARG 24 6.510 -6.014 -2.700 185 HB3 ARG 24 HB1 ARG 24 4.766 -5.957 -2.464 186 HG2 ARG 24 HG2 ARG 24 4.658 -3.980 -3.913 187 HG3 ARG 24 HG1 ARG 24 6.389 -4.107 -4.190 188 HD2 ARG 24 HD2 ARG 24 6.102 -6.215 -5.303 189 HD3 ARG 24 HD1 ARG 24 4.389 -6.249 -4.862 190 HE ARG 24 HE ARG 24 4.430 -3.998 -6.119 191 HH11 ARG 24 HH11 ARG 24 5.879 -7.073 -7.156 192 HH12 ARG 24 HH12 ARG 24 5.899 -6.670 -8.811 193 HH21 ARG 24 HH21 ARG 24 4.451 -3.441 -8.376 194 HH22 ARG 24 HH22 ARG 24 5.059 -4.542 -9.527 195 H CYS 25 H CYS 25 3.436 -4.654 -0.763 196 HA CYS 25 HA CYS 25 2.294 -2.485 -2.034 197 HB2 CYS 25 HB2 CYS 25 1.354 -4.223 0.189 198 HB3 CYS 25 HB1 CYS 25 0.428 -2.801 -0.290 199 H GLN 26 H GLN 26 3.605 -2.636 1.261 200 HA GLN 26 HA GLN 26 2.729 -0.074 2.001 201 HB2 GLN 26 HB2 GLN 26 3.738 -1.668 3.621 202 HB3 GLN 26 HB1 GLN 26 5.295 -1.453 2.829 203 HG2 GLN 26 HG2 GLN 26 5.201 0.950 3.359 204 HG3 GLN 26 HG1 GLN 26 3.704 0.665 4.239 205 HE21 GLN 26 1HE2 GLN 26 6.235 1.729 5.158 206 HE22 GLN 26 2HE2 GLN 26 6.729 0.688 6.449 207 H GLN 27 H GLN 27 5.701 -1.212 0.519 208 HA GLN 27 HA GLN 27 7.079 1.179 0.233 209 HB2 GLN 27 HB2 GLN 27 8.012 -1.069 -0.162 210 HB3 GLN 27 HB1 GLN 27 7.055 -1.193 -1.628 211 HG2 GLN 27 HG2 GLN 27 8.269 0.691 -2.580 212 HG3 GLN 27 HG1 GLN 27 9.240 0.807 -1.114 213 HE21 GLN 27 1HE2 GLN 27 10.702 -0.851 -0.644 214 HE22 GLN 27 2HE2 GLN 27 11.252 -1.934 -1.868 215 H GLU 28 H GLU 28 4.937 -0.405 -2.121 216 HA GLU 28 HA GLU 28 5.116 1.720 -3.972 217 HB2 GLU 28 HB2 GLU 28 3.024 -0.422 -3.738 218 HB3 GLU 28 HB1 GLU 28 3.203 0.661 -5.110 219 HG2 GLU 28 HG2 GLU 28 5.531 -0.259 -5.372 220 HG3 GLU 28 HG1 GLU 28 5.089 -1.475 -4.175 221 H CYS 29 H CYS 29 3.023 1.157 -1.251 222 HA CYS 29 HA CYS 29 1.042 3.047 -2.002 223 HB2 CYS 29 HB2 CYS 29 0.986 1.111 -0.206 224 HB3 CYS 29 HB1 CYS 29 1.614 2.355 0.865 225 H GLU 30 H GLU 30 3.923 3.132 0.078 226 HA GLU 30 HA GLU 30 3.672 5.857 0.819 227 HB2 GLU 30 HB2 GLU 30 6.160 4.135 0.696 228 HB3 GLU 30 HB1 GLU 30 6.011 5.659 1.558 229 HG2 GLU 30 HG2 GLU 30 4.352 4.658 3.042 230 HG3 GLU 30 HG1 GLU 30 4.483 3.138 2.163 231 H GLU 31 H GLU 31 5.159 4.164 -1.833 232 HA GLU 31 HA GLU 31 6.590 6.293 -3.014 233 HB2 GLU 31 HB2 GLU 31 6.754 3.811 -3.517 234 HB3 GLU 31 HB1 GLU 31 5.260 3.978 -4.420 235 HG2 GLU 31 HG2 GLU 31 7.058 4.021 -5.964 236 HG3 GLU 31 HG1 GLU 31 6.406 5.659 -5.853 237 H ARG 32 H ARG 32 3.292 5.130 -3.300 238 HA ARG 32 HA ARG 32 2.603 6.931 -5.415 239 HB2 ARG 32 HB2 ARG 32 1.569 4.694 -5.208 240 HB3 ARG 32 HB1 ARG 32 0.833 5.188 -3.701 241 HG2 ARG 32 HG2 ARG 32 -0.789 5.225 -5.510 242 HG3 ARG 32 HG1 ARG 32 -0.489 6.832 -4.857 243 HD2 ARG 32 HD2 ARG 32 0.912 5.829 -7.328 244 HD3 ARG 32 HD1 ARG 32 -0.653 6.636 -7.410 245 HE ARG 32 HE ARG 32 0.889 8.333 -5.959 246 HH11 ARG 32 HH11 ARG 32 1.223 6.926 -9.203 247 HH12 ARG 32 HH12 ARG 32 2.146 8.228 -9.805 248 HH21 ARG 32 HH21 ARG 32 2.180 10.098 -6.811 249 HH22 ARG 32 HH22 ARG 32 2.706 10.031 -8.430 250 H LEU 33 H LEU 33 2.182 6.830 -1.948 251 HA LEU 33 HA LEU 33 0.581 9.176 -1.806 252 HB2 LEU 33 HB2 LEU 33 0.667 7.461 -0.025 253 HB3 LEU 33 HB1 LEU 33 2.335 7.883 0.289 254 HG LEU 33 HG LEU 33 1.617 10.126 1.029 255 HD11 LEU 33 HD11 LEU 33 -0.412 10.341 -0.289 256 HD12 LEU 33 HD12 LEU 33 -0.758 10.557 1.427 257 HD13 LEU 33 HD13 LEU 33 -1.164 9.038 0.630 258 HD21 LEU 33 HD21 LEU 33 0.583 9.412 3.120 259 HD22 LEU 33 HD22 LEU 33 1.898 8.336 2.653 260 HD23 LEU 33 HD23 LEU 33 0.224 7.838 2.411 261 H ARG 34 H ARG 34 3.963 8.436 -1.809 262 HA ARG 34 HA ARG 34 5.832 9.568 -2.208 263 HB2 ARG 34 HB2 ARG 34 4.578 10.795 -3.961 264 HB3 ARG 34 HB1 ARG 34 4.088 11.978 -2.759 265 HG2 ARG 34 HG2 ARG 34 6.633 12.283 -2.376 266 HG3 ARG 34 HG1 ARG 34 6.787 11.513 -3.958 267 HD2 ARG 34 HD2 ARG 34 6.737 13.901 -4.248 268 HD3 ARG 34 HD1 ARG 34 5.234 13.212 -4.870 269 HE ARG 34 HE ARG 34 5.033 14.005 -2.133 270 HH11 ARG 34 HH11 ARG 34 4.739 15.238 -5.446 271 HH12 ARG 34 HH12 ARG 34 3.826 16.591 -4.997 272 HH21 ARG 34 HH21 ARG 34 3.766 15.783 -1.530 273 HH22 ARG 34 HH22 ARG 34 3.228 16.904 -2.702 274 H ASP 35 H ASP 35 3.892 12.103 -0.848 275 HA ASP 35 HA ASP 35 4.934 12.201 1.728 276 HB2 ASP 35 HB2 ASP 35 7.087 12.841 0.786 277 HB3 ASP 35 HB1 ASP 35 6.318 14.039 -0.248 Start of MODEL 17 1 H PCA 1 H PGL 1 -7.494 11.651 3.738 2 HA PCA 1 HA PGL 1 -5.341 10.416 3.574 3 HB2 PCA 1 HB1 PGL 1 -4.700 9.712 5.646 4 HB3 PCA 1 HB2 PGL 1 -5.810 8.328 5.431 5 HG2 PCA 1 HG1 PGL 1 -6.129 10.635 7.173 6 HG3 PCA 1 HG2 PGL 1 -7.217 9.217 6.979 7 H LYS 2 H LYS 2 -8.341 10.010 2.820 8 HA LYS 2 HA LYS 2 -8.542 7.240 2.598 9 HB2 LYS 2 HB2 LYS 2 -10.281 9.429 1.576 10 HB3 LYS 2 HB1 LYS 2 -10.567 7.749 1.137 11 HG2 LYS 2 HG2 LYS 2 -10.628 7.189 3.553 12 HG3 LYS 2 HG1 LYS 2 -10.510 8.911 3.908 13 HD2 LYS 2 HD2 LYS 2 -12.601 9.314 2.771 14 HD3 LYS 2 HD1 LYS 2 -12.700 7.616 2.294 15 HE2 LYS 2 HE2 LYS 2 -12.698 8.646 5.133 16 HE3 LYS 2 HE1 LYS 2 -14.115 8.109 4.235 17 HZ1 LYS 2 HZ1 LYS 2 -11.784 6.351 4.886 18 HZ2 LYS 2 HZ2 LYS 2 -13.212 5.895 4.143 19 HZ3 LYS 2 HZ3 LYS 2 -13.239 6.395 5.731 20 H GLU 3 H GLU 3 -6.959 9.438 0.625 21 HA GLU 3 HA GLU 3 -7.156 7.933 -1.782 22 HB2 GLU 3 HB2 GLU 3 -4.919 9.747 -0.893 23 HB3 GLU 3 HB1 GLU 3 -5.126 9.119 -2.515 24 HG2 GLU 3 HG2 GLU 3 -7.327 10.308 -2.584 25 HG3 GLU 3 HG1 GLU 3 -6.859 11.077 -1.065 26 H THR 4 H THR 4 -5.050 7.926 0.883 27 HA THR 4 HA THR 4 -3.327 5.853 -0.066 28 HB THR 4 HB THR 4 -3.732 6.686 2.791 29 HG1 THR 4 HG1 THR 4 -1.710 8.023 1.921 30 HG21 THR 4 HG21 THR 4 -1.335 6.107 2.977 31 HG22 THR 4 HG22 THR 4 -1.327 5.666 1.269 32 HG23 THR 4 HG23 THR 4 -2.298 4.740 2.414 33 H GLU 5 H GLU 5 -6.196 6.107 1.892 34 HA GLU 5 HA GLU 5 -6.435 3.539 2.925 35 HB2 GLU 5 HB2 GLU 5 -7.870 5.460 3.535 36 HB3 GLU 5 HB1 GLU 5 -8.631 5.354 1.952 37 HG2 GLU 5 HG2 GLU 5 -9.464 3.132 2.518 38 HG3 GLU 5 HG1 GLU 5 -8.749 3.279 4.121 39 H ILE 6 H ILE 6 -7.804 4.845 -0.111 40 HA ILE 6 HA ILE 6 -8.905 2.482 -1.170 41 HB ILE 6 HB ILE 6 -7.568 4.708 -2.735 42 HG12 ILE 6 HG12 ILE 6 -10.495 4.457 -2.048 43 HG13 ILE 6 HG11 ILE 6 -9.366 5.472 -1.149 44 HG21 ILE 6 HG21 ILE 6 -9.058 4.035 -4.565 45 HG22 ILE 6 HG22 ILE 6 -9.674 2.715 -3.574 46 HG23 ILE 6 HG23 ILE 6 -7.984 2.721 -4.081 47 HD11 ILE 6 HD11 ILE 6 -8.873 6.699 -3.160 48 HD12 ILE 6 HD12 ILE 6 -10.600 6.790 -2.766 49 HD13 ILE 6 HD13 ILE 6 -10.028 5.728 -4.068 50 H CYS 7 H CYS 7 -5.806 3.955 -1.651 51 HA CYS 7 HA CYS 7 -4.492 2.205 -3.300 52 HB2 CYS 7 HB2 CYS 7 -3.499 4.292 -2.666 53 HB3 CYS 7 HB1 CYS 7 -3.448 3.814 -0.977 54 H ARG 8 H ARG 8 -4.457 1.995 0.295 55 HA ARG 8 HA ARG 8 -3.128 -0.520 0.214 56 HB2 ARG 8 HB2 ARG 8 -2.888 1.016 2.152 57 HB3 ARG 8 HB1 ARG 8 -4.573 0.768 2.560 58 HG2 ARG 8 HG2 ARG 8 -2.648 -1.552 2.477 59 HG3 ARG 8 HG1 ARG 8 -2.746 -0.514 3.891 60 HD2 ARG 8 HD2 ARG 8 -5.012 -1.144 4.298 61 HD3 ARG 8 HD1 ARG 8 -5.157 -1.902 2.716 62 HE ARG 8 HE ARG 8 -3.362 -3.463 3.626 63 HH11 ARG 8 HH11 ARG 8 -5.916 -2.071 5.698 64 HH12 ARG 8 HH12 ARG 8 -5.995 -3.421 6.724 65 HH21 ARG 8 HH21 ARG 8 -3.501 -5.284 5.074 66 HH22 ARG 8 HH22 ARG 8 -4.601 -5.296 6.369 67 H GLN 9 H GLN 9 -6.490 0.454 0.488 68 HA GLN 9 HA GLN 9 -7.663 -1.963 1.203 69 HB2 GLN 9 HB2 GLN 9 -8.864 0.194 1.046 70 HB3 GLN 9 HB1 GLN 9 -8.742 0.124 -0.704 71 HG2 GLN 9 HG2 GLN 9 -10.941 -0.538 -0.053 72 HG3 GLN 9 HG1 GLN 9 -10.083 -1.949 -0.669 73 HE21 GLN 9 1HE2 GLN 9 -11.389 -3.380 0.420 74 HE22 GLN 9 2HE2 GLN 9 -11.334 -3.573 2.136 75 H TRP 10 H TRP 10 -6.713 -0.748 -1.951 76 HA TRP 10 HA TRP 10 -7.739 -2.831 -3.538 77 HB2 TRP 10 HB2 TRP 10 -6.899 -0.631 -4.383 78 HB3 TRP 10 HB1 TRP 10 -5.262 -1.175 -4.047 79 HD1 TRP 10 HD TRP 10 -8.193 -1.809 -6.423 80 HE1 TRP 10 HE1 TRP 10 -7.310 -3.012 -8.506 81 HE3 TRP 10 3HE TRP 10 -3.430 -2.685 -4.881 82 HZ2 TRP 10 HZ2 TRP 10 -4.904 -4.185 -9.395 83 HZ3 TRP 10 HZ3 TRP 10 -1.876 -3.857 -6.410 84 HH2 TRP 10 HH TRP 10 -2.613 -4.591 -8.620 85 H CYS 11 H CYS 11 -4.568 -2.412 -2.020 86 HA CYS 11 HA CYS 11 -3.631 -4.914 -2.955 87 HB2 CYS 11 HB2 CYS 11 -2.553 -2.983 -0.933 88 HB3 CYS 11 HB1 CYS 11 -1.779 -4.534 -1.248 89 H GLN 12 H GLN 12 -5.283 -3.915 -0.063 90 HA GLN 12 HA GLN 12 -4.842 -6.215 1.467 91 HB2 GLN 12 HB2 GLN 12 -5.815 -4.131 2.345 92 HB3 GLN 12 HB1 GLN 12 -7.272 -4.420 1.406 93 HG2 GLN 12 HG2 GLN 12 -7.660 -6.481 2.685 94 HG3 GLN 12 HG1 GLN 12 -6.223 -6.129 3.643 95 HE21 GLN 12 1HE2 GLN 12 -7.388 -6.021 5.513 96 HE22 GLN 12 2HE2 GLN 12 -8.418 -4.684 5.902 97 H VAL 13 H VAL 13 -7.066 -5.472 -1.101 98 HA VAL 13 HA VAL 13 -8.522 -7.955 -0.812 99 HB VAL 13 HB VAL 13 -8.720 -5.827 -2.971 100 HG11 VAL 13 HG11 VAL 13 -9.474 -7.997 -3.794 101 HG12 VAL 13 HG12 VAL 13 -10.839 -6.899 -3.584 102 HG13 VAL 13 3HG1 VAL 13 -10.538 -8.170 -2.398 103 HG21 VAL 13 HG21 VAL 13 -9.398 -5.005 -0.780 104 HG22 VAL 13 HG22 VAL 13 -10.480 -6.384 -0.583 105 HG23 VAL 13 HG23 VAL 13 -10.801 -5.184 -1.834 106 H MET 14 H MET 14 -6.258 -6.537 -3.124 107 HA MET 14 HA MET 14 -6.284 -8.821 -4.830 108 HB2 MET 14 HB2 MET 14 -4.439 -6.446 -4.773 109 HB3 MET 14 HB1 MET 14 -4.374 -7.707 -5.991 110 HG2 MET 14 HG2 MET 14 -6.725 -5.909 -5.447 111 HG3 MET 14 HG1 MET 14 -5.573 -5.722 -6.764 112 HE1 MET 14 HE1 MET 14 -8.729 -5.800 -7.162 113 HE2 MET 14 HE2 MET 14 -8.852 -6.826 -8.591 114 HE3 MET 14 3HE MET 14 -7.578 -5.611 -8.486 115 H LYS 15 H LYS 15 -4.079 -7.756 -2.258 116 HA LYS 15 HA LYS 15 -2.657 -10.312 -2.504 117 HB2 LYS 15 HB2 LYS 15 -1.385 -7.607 -1.966 118 HB3 LYS 15 HB1 LYS 15 -0.545 -9.146 -1.986 119 HG2 LYS 15 HG2 LYS 15 -0.905 -9.373 -4.355 120 HG3 LYS 15 HG1 LYS 15 -1.925 -7.934 -4.377 121 HD2 LYS 15 HD2 LYS 15 -0.025 -6.569 -3.683 122 HD3 LYS 15 HD1 LYS 15 1.019 -7.976 -3.655 123 HE2 LYS 15 HE2 LYS 15 -0.413 -6.887 -6.072 124 HE3 LYS 15 HE1 LYS 15 1.283 -6.618 -5.692 125 HZ1 LYS 15 HZ1 LYS 15 1.654 -9.034 -5.932 126 HZ2 LYS 15 HZ2 LYS 15 1.024 -8.344 -7.324 127 HZ3 LYS 15 HZ3 LYS 15 0.029 -9.254 -6.334 128 HA PRO 16 HA PRO 16 -4.039 -9.396 1.826 129 HB2 PRO 16 HB2 PRO 16 -5.557 -11.802 1.924 130 HB3 PRO 16 HB1 PRO 16 -6.171 -10.152 1.806 131 HG2 PRO 16 HG2 PRO 16 -6.421 -12.048 -0.195 132 HG3 PRO 16 HG1 PRO 16 -6.482 -10.298 -0.446 133 HD2 PRO 16 HD2 PRO 16 -4.175 -12.172 -0.828 134 HD3 PRO 16 HD1 PRO 16 -4.722 -10.826 -1.859 135 H GLN 17 H GLN 17 -2.489 -9.874 3.245 136 HA GLN 17 HA GLN 17 -1.093 -10.924 4.619 137 HB2 GLN 17 HB2 GLN 17 -2.715 -13.382 3.925 138 HB3 GLN 17 HB1 GLN 17 -1.559 -13.283 5.242 139 HG2 GLN 17 HG2 GLN 17 -4.062 -11.614 5.006 140 HG3 GLN 17 HG1 GLN 17 -3.903 -13.079 5.969 141 HE21 GLN 17 1HE2 GLN 17 -3.108 -9.726 5.723 142 HE22 GLN 17 2HE2 GLN 17 -2.500 -9.541 7.322 143 H GLY 18 H GLY 18 0.343 -13.040 4.699 144 HA2 GLY 18 HA2 GLY 18 1.541 -14.661 3.305 145 HA3 GLY 18 HA1 GLY 18 1.479 -13.466 2.012 146 H GLY 19 H GLY 19 2.965 -11.891 1.923 147 HA2 GLY 19 HA2 GLY 19 4.466 -10.938 4.058 148 HA3 GLY 19 HA1 GLY 19 5.376 -12.237 3.301 149 H GLU 20 H GLU 20 6.077 -12.010 1.199 150 HA GLU 20 HA GLU 20 7.294 -9.589 0.687 151 HB2 GLU 20 HB2 GLU 20 6.835 -11.924 -1.130 152 HB3 GLU 20 HB1 GLU 20 7.889 -10.569 -1.517 153 HG2 GLU 20 HG2 GLU 20 8.192 -12.401 0.850 154 HG3 GLU 20 HG1 GLU 20 9.137 -12.462 -0.639 155 H GLU 21 H GLU 21 4.406 -10.860 -0.918 156 HA GLU 21 HA GLU 21 4.292 -8.737 -2.789 157 HB2 GLU 21 HB2 GLU 21 2.248 -10.728 -1.872 158 HB3 GLU 21 HB1 GLU 21 1.903 -9.546 -3.119 159 HG2 GLU 21 HG2 GLU 21 4.078 -11.610 -3.215 160 HG3 GLU 21 HG1 GLU 21 2.531 -11.684 -4.068 161 H GLN 22 H GLN 22 2.974 -9.204 0.367 162 HA GLN 22 HA GLN 22 1.294 -6.903 0.342 163 HB2 GLN 22 HB2 GLN 22 0.944 -8.815 1.867 164 HB3 GLN 22 HB1 GLN 22 2.461 -8.439 2.669 165 HG2 GLN 22 HG2 GLN 22 1.559 -6.303 3.392 166 HG3 GLN 22 HG1 GLN 22 0.041 -6.659 2.570 167 HE21 GLN 22 1HE2 GLN 22 2.059 -7.363 5.242 168 HE22 GLN 22 2HE2 GLN 22 0.926 -8.281 6.159 169 H ARG 23 H ARG 23 4.553 -7.640 1.401 170 HA ARG 23 HA ARG 23 5.257 -5.171 2.533 171 HB2 ARG 23 HB2 ARG 23 7.012 -7.148 1.063 172 HB3 ARG 23 HB1 ARG 23 7.613 -5.813 2.023 173 HG2 ARG 23 HG2 ARG 23 6.588 -6.810 4.019 174 HG3 ARG 23 HG1 ARG 23 6.031 -8.164 3.034 175 HD2 ARG 23 HD2 ARG 23 8.073 -8.791 4.164 176 HD3 ARG 23 HD1 ARG 23 8.380 -8.650 2.435 177 HE ARG 23 HE ARG 23 8.940 -6.336 4.093 178 HH11 ARG 23 HH11 ARG 23 10.286 -9.111 2.276 179 HH12 ARG 23 HH12 ARG 23 11.879 -8.519 2.333 180 HH21 ARG 23 HH21 ARG 23 11.164 -5.585 4.163 181 HH22 ARG 23 HH22 ARG 23 12.392 -6.475 3.413 182 H ARG 24 H ARG 24 5.485 -6.361 -0.800 183 HA ARG 24 HA ARG 24 6.686 -4.060 -1.825 184 HB2 ARG 24 HB2 ARG 24 4.923 -6.038 -3.262 185 HB3 ARG 24 HB1 ARG 24 5.775 -4.733 -4.065 186 HG2 ARG 24 HG2 ARG 24 7.897 -5.758 -3.046 187 HG3 ARG 24 HG1 ARG 24 6.891 -7.179 -2.747 188 HD2 ARG 24 HD2 ARG 24 7.414 -5.864 -5.412 189 HD3 ARG 24 HD1 ARG 24 8.051 -7.407 -4.874 190 HE ARG 24 HE ARG 24 5.757 -8.259 -4.916 191 HH11 ARG 24 HH11 ARG 24 6.375 -5.253 -6.746 192 HH12 ARG 24 HH12 ARG 24 5.120 -5.520 -7.846 193 HH21 ARG 24 HH21 ARG 24 4.062 -8.595 -6.434 194 HH22 ARG 24 HH22 ARG 24 3.798 -7.455 -7.685 195 H CYS 25 H CYS 25 3.271 -4.864 -1.473 196 HA CYS 25 HA CYS 25 2.354 -2.481 -2.659 197 HB2 CYS 25 HB2 CYS 25 1.094 -4.562 -0.982 198 HB3 CYS 25 HB1 CYS 25 0.295 -2.994 -1.039 199 H GLN 26 H GLN 26 3.334 -3.202 0.610 200 HA GLN 26 HA GLN 26 2.388 -0.857 1.827 201 HB2 GLN 26 HB2 GLN 26 3.251 -2.876 3.019 202 HB3 GLN 26 HB1 GLN 26 4.870 -2.450 2.492 203 HG2 GLN 26 HG2 GLN 26 4.694 -0.341 3.738 204 HG3 GLN 26 HG1 GLN 26 3.102 -0.834 4.311 205 HE21 GLN 26 1HE2 GLN 26 2.951 -2.581 5.744 206 HE22 GLN 26 2HE2 GLN 26 4.303 -3.093 6.674 207 H GLN 27 H GLN 27 5.532 -1.710 0.453 208 HA GLN 27 HA GLN 27 6.824 0.760 0.687 209 HB2 GLN 27 HB2 GLN 27 7.913 -1.419 0.142 210 HB3 GLN 27 HB1 GLN 27 7.194 -1.345 -1.457 211 HG2 GLN 27 HG2 GLN 27 9.490 -0.664 -1.591 212 HG3 GLN 27 HG1 GLN 27 8.458 0.735 -1.885 213 HE21 GLN 27 1HE2 GLN 27 10.661 -0.767 0.319 214 HE22 GLN 27 2HE2 GLN 27 10.934 0.613 1.305 215 H GLU 28 H GLU 28 5.033 -0.644 -2.032 216 HA GLU 28 HA GLU 28 5.230 1.344 -3.923 217 HB2 GLU 28 HB2 GLU 28 3.236 -0.759 -3.346 218 HB3 GLU 28 HB1 GLU 28 2.787 0.500 -4.484 219 HG2 GLU 28 HG2 GLU 28 5.227 -1.231 -4.698 220 HG3 GLU 28 HG1 GLU 28 3.712 -1.482 -5.574 221 H CYS 29 H CYS 29 2.756 1.002 -1.436 222 HA CYS 29 HA CYS 29 1.280 3.224 -2.337 223 HB2 CYS 29 HB2 CYS 29 0.510 1.235 -0.890 224 HB3 CYS 29 HB1 CYS 29 1.172 2.140 0.466 225 H GLU 30 H GLU 30 3.896 2.851 0.004 226 HA GLU 30 HA GLU 30 3.643 5.437 1.124 227 HB2 GLU 30 HB2 GLU 30 6.014 3.564 1.051 228 HB3 GLU 30 HB1 GLU 30 5.972 5.060 1.968 229 HG2 GLU 30 HG2 GLU 30 4.189 2.673 2.372 230 HG3 GLU 30 HG1 GLU 30 5.550 3.141 3.383 231 H GLU 31 H GLU 31 5.515 4.125 -1.564 232 HA GLU 31 HA GLU 31 6.837 6.615 -2.104 233 HB2 GLU 31 HB2 GLU 31 6.476 4.212 -3.898 234 HB3 GLU 31 HB1 GLU 31 7.529 5.572 -4.233 235 HG2 GLU 31 HG2 GLU 31 8.814 4.988 -2.177 236 HG3 GLU 31 HG1 GLU 31 7.811 3.542 -2.030 237 H ARG 32 H ARG 32 3.778 5.386 -2.766 238 HA ARG 32 HA ARG 32 3.349 6.915 -5.177 239 HB2 ARG 32 HB2 ARG 32 2.377 4.636 -4.736 240 HB3 ARG 32 HB1 ARG 32 1.338 5.390 -3.552 241 HG2 ARG 32 HG2 ARG 32 0.241 6.683 -5.222 242 HG3 ARG 32 HG1 ARG 32 1.386 6.151 -6.460 243 HD2 ARG 32 HD2 ARG 32 -0.579 4.434 -4.949 244 HD3 ARG 32 HD1 ARG 32 -0.669 4.889 -6.651 245 HE ARG 32 HE ARG 32 1.698 3.669 -6.577 246 HH11 ARG 32 HH11 ARG 32 -1.467 2.639 -5.373 247 HH12 ARG 32 HH12 ARG 32 -1.099 0.984 -5.412 248 HH21 ARG 32 HH21 ARG 32 2.195 1.344 -6.670 249 HH22 ARG 32 HH22 ARG 32 0.990 0.254 -6.173 250 H LEU 33 H LEU 33 1.908 6.886 -1.899 251 HA LEU 33 HA LEU 33 0.694 9.435 -2.510 252 HB2 LEU 33 HB2 LEU 33 0.460 7.645 -0.099 253 HB3 LEU 33 HB1 LEU 33 -0.224 9.252 -0.133 254 HG LEU 33 HG LEU 33 -1.967 7.695 -0.543 255 HD11 LEU 33 HD11 LEU 33 -2.832 8.398 -2.693 256 HD12 LEU 33 HD12 LEU 33 -1.248 9.021 -3.136 257 HD13 LEU 33 HD13 LEU 33 -2.133 9.740 -1.789 258 HD21 LEU 33 HD21 LEU 33 -0.682 5.774 -1.310 259 HD22 LEU 33 HD22 LEU 33 -0.335 6.601 -2.829 260 HD23 LEU 33 HD23 LEU 33 -1.990 6.137 -2.437 261 H ARG 34 H ARG 34 3.303 8.225 -0.545 262 HA ARG 34 HA ARG 34 5.023 9.187 0.464 263 HB2 ARG 34 HB2 ARG 34 4.399 11.429 -1.438 264 HB3 ARG 34 HB1 ARG 34 5.812 11.420 -0.394 265 HG2 ARG 34 HG2 ARG 34 6.612 9.397 -1.448 266 HG3 ARG 34 HG1 ARG 34 5.161 9.323 -2.447 267 HD2 ARG 34 HD2 ARG 34 5.756 11.400 -3.519 268 HD3 ARG 34 HD1 ARG 34 7.169 11.572 -2.472 269 HE ARG 34 HE ARG 34 7.584 9.193 -3.594 270 HH11 ARG 34 HH11 ARG 34 6.735 12.285 -5.087 271 HH12 ARG 34 HH12 ARG 34 7.583 12.003 -6.526 272 HH21 ARG 34 HH21 ARG 34 8.768 8.794 -5.514 273 HH22 ARG 34 HH22 ARG 34 8.788 9.930 -6.786 274 H ASP 35 H ASP 35 4.382 9.272 2.507 275 HA ASP 35 HA ASP 35 3.691 11.937 3.446 276 HB2 ASP 35 HB2 ASP 35 1.718 10.462 3.724 277 HB3 ASP 35 HB1 ASP 35 2.708 9.349 4.666 Start of MODEL 18 1 H PCA 1 H PGL 1 -4.691 10.778 3.290 2 HA PCA 1 HA PGL 1 -4.178 8.701 4.605 3 HB2 PCA 1 HB1 PGL 1 -4.862 8.802 6.780 4 HB3 PCA 1 HB2 PGL 1 -6.566 8.827 6.246 5 HG2 PCA 1 HG1 PGL 1 -4.838 11.079 7.082 6 HG3 PCA 1 HG2 PGL 1 -6.621 11.026 6.890 7 H LYS 2 H LYS 2 -6.636 10.039 2.852 8 HA LYS 2 HA LYS 2 -8.353 7.745 2.765 9 HB2 LYS 2 HB2 LYS 2 -8.373 10.344 1.253 10 HB3 LYS 2 HB1 LYS 2 -9.533 9.056 0.983 11 HG2 LYS 2 HG2 LYS 2 -9.111 10.536 3.575 12 HG3 LYS 2 HG1 LYS 2 -10.445 10.778 2.445 13 HD2 LYS 2 HD2 LYS 2 -11.119 8.423 2.787 14 HD3 LYS 2 HD1 LYS 2 -9.834 8.247 3.977 15 HE2 LYS 2 HE2 LYS 2 -10.863 10.022 5.325 16 HE3 LYS 2 HE1 LYS 2 -12.161 10.139 4.146 17 HZ1 LYS 2 HZ1 LYS 2 -12.757 7.846 4.616 18 HZ2 LYS 2 HZ2 LYS 2 -12.776 8.761 6.038 19 HZ3 LYS 2 HZ3 LYS 2 -11.491 7.724 5.724 20 H GLU 3 H GLU 3 -5.761 9.050 0.838 21 HA GLU 3 HA GLU 3 -6.385 7.221 -1.281 22 HB2 GLU 3 HB2 GLU 3 -3.910 8.904 -0.897 23 HB3 GLU 3 HB1 GLU 3 -4.310 7.996 -2.350 24 HG2 GLU 3 HG2 GLU 3 -6.371 9.322 -2.582 25 HG3 GLU 3 HG1 GLU 3 -5.878 10.281 -1.193 26 H THR 4 H THR 4 -4.490 7.265 1.475 27 HA THR 4 HA THR 4 -2.955 4.929 0.961 28 HB THR 4 HB THR 4 -3.813 6.026 3.621 29 HG1 THR 4 HG1 THR 4 -1.784 7.196 3.440 30 HG21 THR 4 HG21 THR 4 -2.692 3.840 3.705 31 HG22 THR 4 HG22 THR 4 -1.665 5.092 4.403 32 HG23 THR 4 HG23 THR 4 -1.343 4.493 2.775 33 H GLU 5 H GLU 5 -6.110 5.658 2.281 34 HA GLU 5 HA GLU 5 -6.891 3.154 3.252 35 HB2 GLU 5 HB2 GLU 5 -8.086 5.264 3.689 36 HB3 GLU 5 HB1 GLU 5 -8.503 5.386 1.992 37 HG2 GLU 5 HG2 GLU 5 -10.404 4.663 3.253 38 HG3 GLU 5 HG1 GLU 5 -9.855 3.358 2.203 39 H ILE 6 H ILE 6 -7.443 4.710 0.105 40 HA ILE 6 HA ILE 6 -8.673 2.604 -1.281 41 HB ILE 6 HB ILE 6 -6.715 4.597 -2.445 42 HG12 ILE 6 HG12 ILE 6 -9.706 4.898 -2.191 43 HG13 ILE 6 HG11 ILE 6 -8.547 5.652 -1.098 44 HG21 ILE 6 HG21 ILE 6 -7.270 2.789 -3.980 45 HG22 ILE 6 HG22 ILE 6 -8.003 4.300 -4.522 46 HG23 ILE 6 HG23 ILE 6 -8.991 3.080 -3.726 47 HD11 ILE 6 HD11 ILE 6 -8.822 6.133 -4.046 48 HD12 ILE 6 HD12 ILE 6 -7.542 6.774 -3.024 49 HD13 ILE 6 HD13 ILE 6 -9.219 7.254 -2.730 50 H CYS 7 H CYS 7 -5.318 3.567 -1.144 51 HA CYS 7 HA CYS 7 -4.151 1.628 -2.705 52 HB2 CYS 7 HB2 CYS 7 -2.964 3.605 -2.020 53 HB3 CYS 7 HB1 CYS 7 -3.054 3.126 -0.333 54 H ARG 8 H ARG 8 -4.653 1.460 0.862 55 HA ARG 8 HA ARG 8 -3.575 -1.158 0.953 56 HB2 ARG 8 HB2 ARG 8 -3.500 0.114 2.987 57 HB3 ARG 8 HB1 ARG 8 -5.239 0.358 2.967 58 HG2 ARG 8 HG2 ARG 8 -4.638 -1.296 4.653 59 HG3 ARG 8 HG1 ARG 8 -5.581 -2.034 3.362 60 HD2 ARG 8 HD2 ARG 8 -3.439 -2.860 2.359 61 HD3 ARG 8 HD1 ARG 8 -2.591 -2.243 3.780 62 HE ARG 8 HE ARG 8 -4.793 -4.094 4.216 63 HH11 ARG 8 HH11 ARG 8 -1.262 -3.725 4.043 64 HH12 ARG 8 HH12 ARG 8 -0.956 -5.131 4.973 65 HH21 ARG 8 HH21 ARG 8 -4.295 -6.045 5.470 66 HH22 ARG 8 HH22 ARG 8 -2.672 -6.450 5.764 67 H GLN 9 H GLN 9 -6.880 0.064 0.646 68 HA GLN 9 HA GLN 9 -8.179 -2.389 0.900 69 HB2 GLN 9 HB2 GLN 9 -8.919 0.069 -0.656 70 HB3 GLN 9 HB1 GLN 9 -9.953 -1.350 -0.612 71 HG2 GLN 9 HG2 GLN 9 -10.100 -1.169 1.813 72 HG3 GLN 9 HG1 GLN 9 -9.056 0.249 1.767 73 HE21 GLN 9 1HE2 GLN 9 -10.636 1.455 2.726 74 HE22 GLN 9 2HE2 GLN 9 -12.040 2.007 1.901 75 H TRP 10 H TRP 10 -6.638 -0.948 -1.892 76 HA TRP 10 HA TRP 10 -7.450 -2.783 -3.849 77 HB2 TRP 10 HB2 TRP 10 -6.204 -0.638 -4.291 78 HB3 TRP 10 HB1 TRP 10 -4.749 -1.406 -3.667 79 HD1 TRP 10 HD TRP 10 -7.037 -1.338 -6.698 80 HE1 TRP 10 HE1 TRP 10 -5.915 -2.572 -8.645 81 HE3 TRP 10 3HE TRP 10 -3.013 -3.300 -4.238 82 HZ2 TRP 10 HZ2 TRP 10 -3.639 -4.162 -9.101 83 HZ3 TRP 10 HZ3 TRP 10 -1.407 -4.662 -5.509 84 HH2 TRP 10 HH TRP 10 -1.716 -5.082 -7.891 85 H CYS 11 H CYS 11 -4.498 -2.744 -1.873 86 HA CYS 11 HA CYS 11 -3.654 -5.274 -2.763 87 HB2 CYS 11 HB2 CYS 11 -2.791 -3.599 -0.435 88 HB3 CYS 11 HB1 CYS 11 -2.057 -5.153 -0.831 89 H GLN 12 H GLN 12 -5.600 -4.322 -0.010 90 HA GLN 12 HA GLN 12 -5.500 -6.660 1.457 91 HB2 GLN 12 HB2 GLN 12 -6.518 -4.670 2.343 92 HB3 GLN 12 HB1 GLN 12 -7.752 -4.683 1.097 93 HG2 GLN 12 HG2 GLN 12 -8.644 -5.427 3.239 94 HG3 GLN 12 HG1 GLN 12 -8.708 -6.714 2.038 95 HE21 GLN 12 1HE2 GLN 12 -7.225 -5.603 4.948 96 HE22 GLN 12 2HE2 GLN 12 -6.512 -7.095 5.408 97 H VAL 13 H VAL 13 -7.657 -5.749 -1.233 98 HA VAL 13 HA VAL 13 -8.953 -8.311 -1.092 99 HB VAL 13 HB VAL 13 -10.314 -6.330 -1.656 100 HG11 VAL 13 HG11 VAL 13 -10.212 -5.281 -3.857 101 HG12 VAL 13 HG12 VAL 13 -8.762 -6.216 -4.228 102 HG13 VAL 13 3HG1 VAL 13 -8.734 -5.026 -2.927 103 HG21 VAL 13 HG21 VAL 13 -11.546 -7.267 -3.574 104 HG22 VAL 13 HG22 VAL 13 -11.142 -8.483 -2.363 105 HG23 VAL 13 HG23 VAL 13 -10.211 -8.384 -3.857 106 H MET 14 H MET 14 -6.533 -6.777 -3.071 107 HA MET 14 HA MET 14 -6.527 -8.700 -5.160 108 HB2 MET 14 HB2 MET 14 -5.618 -6.376 -5.328 109 HB3 MET 14 HB1 MET 14 -4.281 -6.873 -4.305 110 HG2 MET 14 HG2 MET 14 -3.609 -6.865 -6.616 111 HG3 MET 14 HG1 MET 14 -3.620 -8.519 -5.999 112 HE1 MET 14 HE1 MET 14 -3.584 -7.699 -9.125 113 HE2 MET 14 HE2 MET 14 -4.711 -8.894 -9.764 114 HE3 MET 14 3HE MET 14 -3.523 -9.365 -8.547 115 H LYS 15 H LYS 15 -4.482 -8.259 -2.269 116 HA LYS 15 HA LYS 15 -3.594 -11.025 -2.576 117 HB2 LYS 15 HB2 LYS 15 -1.941 -8.626 -1.778 118 HB3 LYS 15 HB1 LYS 15 -1.427 -10.279 -1.514 119 HG2 LYS 15 HG2 LYS 15 -1.957 -8.999 -4.193 120 HG3 LYS 15 HG1 LYS 15 -0.375 -9.301 -3.472 121 HD2 LYS 15 HD2 LYS 15 -0.934 -11.732 -3.433 122 HD3 LYS 15 HD1 LYS 15 -2.411 -11.360 -4.321 123 HE2 LYS 15 HE2 LYS 15 0.427 -10.903 -5.256 124 HE3 LYS 15 HE1 LYS 15 -0.696 -12.126 -5.838 125 HZ1 LYS 15 HZ1 LYS 15 -2.129 -10.309 -6.637 126 HZ2 LYS 15 HZ2 LYS 15 -0.616 -10.307 -7.363 127 HZ3 LYS 15 HZ3 LYS 15 -0.946 -9.186 -6.175 128 HA PRO 16 HA PRO 16 -5.564 -10.705 1.526 129 HB2 PRO 16 HB2 PRO 16 -5.492 -13.651 1.206 130 HB3 PRO 16 HB1 PRO 16 -6.860 -12.614 1.615 131 HG2 PRO 16 HG2 PRO 16 -6.698 -13.742 -0.784 132 HG3 PRO 16 HG1 PRO 16 -7.288 -12.079 -0.599 133 HD2 PRO 16 HD2 PRO 16 -4.576 -13.032 -1.448 134 HD3 PRO 16 HD1 PRO 16 -5.585 -11.737 -2.143 135 H GLN 17 H GLN 17 -4.575 -10.954 3.445 136 HA GLN 17 HA GLN 17 -3.035 -11.325 5.052 137 HB2 GLN 17 HB2 GLN 17 -1.799 -13.403 3.224 138 HB3 GLN 17 HB1 GLN 17 -1.329 -13.120 4.888 139 HG2 GLN 17 HG2 GLN 17 -3.596 -13.785 5.591 140 HG3 GLN 17 HG1 GLN 17 -3.969 -14.159 3.909 141 HE21 GLN 17 1HE2 GLN 17 -4.278 -16.318 4.255 142 HE22 GLN 17 2HE2 GLN 17 -3.012 -17.400 4.690 143 H GLY 18 H GLY 18 -1.505 -11.438 1.892 144 HA2 GLY 18 HA2 GLY 18 -0.293 -9.568 1.031 145 HA3 GLY 18 HA1 GLY 18 0.077 -9.110 2.685 146 H GLY 19 H GLY 19 1.503 -10.469 3.845 147 HA2 GLY 19 HA2 GLY 19 3.483 -11.618 4.155 148 HA3 GLY 19 HA1 GLY 19 3.114 -12.475 2.663 149 H GLU 20 H GLU 20 4.603 -12.276 1.194 150 HA GLU 20 HA GLU 20 6.664 -10.334 1.262 151 HB2 GLU 20 HB2 GLU 20 5.761 -12.158 -0.971 152 HB3 GLU 20 HB1 GLU 20 7.269 -11.252 -0.939 153 HG2 GLU 20 HG2 GLU 20 8.035 -12.511 0.963 154 HG3 GLU 20 HG1 GLU 20 6.493 -13.356 1.058 155 H GLU 21 H GLU 21 3.620 -10.645 -0.367 156 HA GLU 21 HA GLU 21 4.015 -8.375 -2.023 157 HB2 GLU 21 HB2 GLU 21 1.480 -9.869 -1.351 158 HB3 GLU 21 HB1 GLU 21 1.620 -8.618 -2.582 159 HG2 GLU 21 HG2 GLU 21 3.054 -11.267 -2.564 160 HG3 GLU 21 HG1 GLU 21 1.696 -10.822 -3.593 161 H GLN 22 H GLN 22 3.100 -8.833 1.222 162 HA GLN 22 HA GLN 22 1.708 -6.367 1.642 163 HB2 GLN 22 HB2 GLN 22 1.756 -8.298 3.314 164 HB3 GLN 22 HB1 GLN 22 3.430 -7.923 3.611 165 HG2 GLN 22 HG2 GLN 22 1.194 -5.975 4.166 166 HG3 GLN 22 HG1 GLN 22 1.765 -7.145 5.342 167 HE21 GLN 22 1HE2 GLN 22 1.724 -4.252 5.471 168 HE22 GLN 22 2HE2 GLN 22 3.349 -3.746 5.716 169 H ARG 23 H ARG 23 5.025 -7.456 1.870 170 HA ARG 23 HA ARG 23 6.208 -5.020 2.596 171 HB2 ARG 23 HB2 ARG 23 7.444 -7.187 0.876 172 HB3 ARG 23 HB1 ARG 23 8.312 -5.936 1.744 173 HG2 ARG 23 HG2 ARG 23 6.805 -8.264 2.903 174 HG3 ARG 23 HG1 ARG 23 8.539 -7.956 2.960 175 HD2 ARG 23 HD2 ARG 23 6.364 -6.390 4.336 176 HD3 ARG 23 HD1 ARG 23 7.552 -7.438 5.095 177 HE ARG 23 HE ARG 23 9.239 -5.801 4.204 178 HH11 ARG 23 HH11 ARG 23 5.930 -4.834 5.058 179 HH12 ARG 23 HH12 ARG 23 6.367 -3.244 5.492 180 HH21 ARG 23 HH21 ARG 23 9.814 -3.577 4.787 181 HH22 ARG 23 HH22 ARG 23 8.622 -2.495 5.318 182 H ARG 24 H ARG 24 5.736 -6.484 -0.559 183 HA ARG 24 HA ARG 24 6.699 -4.450 -2.191 184 HB2 ARG 24 HB2 ARG 24 6.092 -6.724 -2.969 185 HB3 ARG 24 HB1 ARG 24 4.403 -6.334 -2.719 186 HG2 ARG 24 HG2 ARG 24 4.520 -4.632 -4.460 187 HG3 ARG 24 HG1 ARG 24 6.232 -4.997 -4.705 188 HD2 ARG 24 HD2 ARG 24 5.676 -7.280 -5.325 189 HD3 ARG 24 HD1 ARG 24 3.970 -6.962 -5.029 190 HE ARG 24 HE ARG 24 5.171 -5.210 -6.951 191 HH11 ARG 24 HH11 ARG 24 3.573 -8.358 -6.498 192 HH12 ARG 24 HH12 ARG 24 3.030 -8.439 -8.114 193 HH21 ARG 24 HH21 ARG 24 4.410 -5.394 -9.200 194 HH22 ARG 24 HH22 ARG 24 3.499 -6.771 -9.642 195 H CYS 25 H CYS 25 3.303 -5.056 -1.267 196 HA CYS 25 HA CYS 25 2.245 -2.794 -2.437 197 HB2 CYS 25 HB2 CYS 25 1.301 -4.605 -0.293 198 HB3 CYS 25 HB1 CYS 25 0.445 -3.095 -0.592 199 H GLN 26 H GLN 26 3.432 -3.166 0.890 200 HA GLN 26 HA GLN 26 2.562 -0.636 1.737 201 HB2 GLN 26 HB2 GLN 26 3.256 -2.465 3.257 202 HB3 GLN 26 HB1 GLN 26 4.913 -2.263 2.716 203 HG2 GLN 26 HG2 GLN 26 4.889 0.031 3.602 204 HG3 GLN 26 HG1 GLN 26 3.257 -0.253 4.210 205 HE21 GLN 26 1HE2 GLN 26 2.955 -1.625 5.979 206 HE22 GLN 26 2HE2 GLN 26 4.289 -2.098 6.967 207 H GLN 27 H GLN 27 5.542 -1.765 0.243 208 HA GLN 27 HA GLN 27 6.993 0.632 0.406 209 HB2 GLN 27 HB2 GLN 27 7.987 -1.581 -0.046 210 HB3 GLN 27 HB1 GLN 27 7.185 -1.612 -1.601 211 HG2 GLN 27 HG2 GLN 27 9.562 -1.032 -1.774 212 HG3 GLN 27 HG1 GLN 27 8.500 0.242 -2.374 213 HE21 GLN 27 1HE2 GLN 27 8.363 2.158 -1.258 214 HE22 GLN 27 2HE2 GLN 27 9.490 2.625 -0.058 215 H GLU 28 H GLU 28 4.930 -0.712 -2.131 216 HA GLU 28 HA GLU 28 5.269 1.474 -3.923 217 HB2 GLU 28 HB2 GLU 28 2.971 -0.476 -3.782 218 HB3 GLU 28 HB1 GLU 28 3.416 0.514 -5.163 219 HG2 GLU 28 HG2 GLU 28 5.017 -1.742 -3.985 220 HG3 GLU 28 HG1 GLU 28 4.068 -1.789 -5.464 221 H CYS 29 H CYS 29 3.148 0.786 -1.279 222 HA CYS 29 HA CYS 29 1.126 2.669 -1.855 223 HB2 CYS 29 HB2 CYS 29 1.201 0.622 -0.193 224 HB3 CYS 29 HB1 CYS 29 1.751 1.844 0.946 225 H GLU 30 H GLU 30 3.949 2.772 0.340 226 HA GLU 30 HA GLU 30 3.476 5.453 1.086 227 HB2 GLU 30 HB2 GLU 30 5.846 5.388 1.948 228 HB3 GLU 30 HB1 GLU 30 4.801 4.121 2.560 229 HG2 GLU 30 HG2 GLU 30 5.780 2.564 0.928 230 HG3 GLU 30 HG1 GLU 30 6.864 3.839 0.392 231 H GLU 31 H GLU 31 5.090 4.003 -1.589 232 HA GLU 31 HA GLU 31 6.405 6.279 -2.636 233 HB2 GLU 31 HB2 GLU 31 6.846 3.973 -3.379 234 HB3 GLU 31 HB1 GLU 31 5.220 3.874 -4.026 235 HG2 GLU 31 HG2 GLU 31 5.796 5.728 -5.569 236 HG3 GLU 31 HG1 GLU 31 7.461 5.612 -4.996 237 H ARG 32 H ARG 32 3.223 4.850 -3.200 238 HA ARG 32 HA ARG 32 2.246 6.703 -5.082 239 HB2 ARG 32 HB2 ARG 32 1.292 4.452 -4.654 240 HB3 ARG 32 HB1 ARG 32 0.712 5.011 -3.096 241 HG2 ARG 32 HG2 ARG 32 -1.102 4.970 -4.690 242 HG3 ARG 32 HG1 ARG 32 -0.733 6.638 -4.243 243 HD2 ARG 32 HD2 ARG 32 -1.111 6.407 -6.660 244 HD3 ARG 32 HD1 ARG 32 0.532 6.931 -6.295 245 HE ARG 32 HE ARG 32 0.371 4.115 -6.513 246 HH11 ARG 32 HH11 ARG 32 0.515 7.046 -8.468 247 HH12 ARG 32 HH12 ARG 32 1.179 6.300 -9.838 248 HH21 ARG 32 HH21 ARG 32 1.280 3.054 -8.396 249 HH22 ARG 32 HH22 ARG 32 1.684 3.953 -9.777 250 H LEU 33 H LEU 33 2.233 6.583 -1.610 251 HA LEU 33 HA LEU 33 0.544 8.809 -1.199 252 HB2 LEU 33 HB2 LEU 33 1.014 7.066 0.501 253 HB3 LEU 33 HB1 LEU 33 2.655 7.660 0.626 254 HG LEU 33 HG LEU 33 1.805 9.806 1.484 255 HD11 LEU 33 HD11 LEU 33 -0.878 8.444 1.354 256 HD12 LEU 33 HD12 LEU 33 -0.366 9.846 0.411 257 HD13 LEU 33 HD13 LEU 33 -0.552 9.976 2.156 258 HD21 LEU 33 HD21 LEU 33 2.446 8.037 3.041 259 HD22 LEU 33 HD22 LEU 33 0.808 7.384 2.984 260 HD23 LEU 33 HD23 LEU 33 1.099 8.980 3.676 261 H ARG 34 H ARG 34 3.934 8.441 -1.847 262 HA ARG 34 HA ARG 34 4.736 11.074 -1.067 263 HB2 ARG 34 HB2 ARG 34 6.289 9.121 -1.244 264 HB3 ARG 34 HB1 ARG 34 6.065 9.150 -2.979 265 HG2 ARG 34 HG2 ARG 34 8.128 10.198 -2.613 266 HG3 ARG 34 HG1 ARG 34 6.996 11.512 -2.914 267 HD2 ARG 34 HD2 ARG 34 7.782 10.586 -0.157 268 HD3 ARG 34 HD1 ARG 34 8.638 11.863 -1.011 269 HE ARG 34 HE ARG 34 6.196 12.831 -1.037 270 HH11 ARG 34 HH11 ARG 34 7.862 11.224 1.690 271 HH12 ARG 34 HH12 ARG 34 7.109 12.198 2.870 272 HH21 ARG 34 HH21 ARG 34 5.222 14.175 0.653 273 HH22 ARG 34 HH22 ARG 34 5.624 13.880 2.283 274 H ASP 35 H ASP 35 4.280 9.536 -4.184 275 HA ASP 35 HA ASP 35 3.748 12.217 -5.282 276 HB2 ASP 35 HB2 ASP 35 4.998 9.894 -6.764 277 HB3 ASP 35 HB1 ASP 35 4.500 11.396 -7.513 Start of MODEL 19 1 H PCA 1 H PGL 1 -6.007 11.737 2.508 2 HA PCA 1 HA PGL 1 -4.317 9.828 2.927 3 HB2 PCA 1 HB1 PGL 1 -3.835 9.507 5.127 4 HB3 PCA 1 HB2 PGL 1 -5.540 9.092 5.448 5 HG2 PCA 1 HG1 PGL 1 -4.140 11.597 5.989 6 HG3 PCA 1 HG2 PGL 1 -5.805 11.101 6.449 7 H LYS 2 H LYS 2 -7.423 10.442 2.555 8 HA LYS 2 HA LYS 2 -8.711 7.959 3.010 9 HB2 LYS 2 HB2 LYS 2 -9.418 10.176 1.097 10 HB3 LYS 2 HB1 LYS 2 -10.496 8.903 1.648 11 HG2 LYS 2 HG2 LYS 2 -10.447 9.740 3.892 12 HG3 LYS 2 HG1 LYS 2 -9.208 10.921 3.468 13 HD2 LYS 2 HD2 LYS 2 -10.788 11.965 1.899 14 HD3 LYS 2 HD1 LYS 2 -12.031 10.828 2.413 15 HE2 LYS 2 HE2 LYS 2 -12.292 12.955 3.551 16 HE3 LYS 2 HE1 LYS 2 -11.864 11.681 4.691 17 HZ1 LYS 2 HZ1 LYS 2 -9.935 13.648 3.556 18 HZ2 LYS 2 HZ2 LYS 2 -9.602 12.504 4.744 19 HZ3 LYS 2 HZ3 LYS 2 -10.656 13.765 5.070 20 H GLU 3 H GLU 3 -6.994 9.372 0.306 21 HA GLU 3 HA GLU 3 -7.691 7.344 -1.532 22 HB2 GLU 3 HB2 GLU 3 -5.456 9.360 -1.569 23 HB3 GLU 3 HB1 GLU 3 -5.798 8.276 -2.908 24 HG2 GLU 3 HG2 GLU 3 -8.064 9.252 -3.063 25 HG3 GLU 3 HG1 GLU 3 -7.634 10.379 -1.781 26 H THR 4 H THR 4 -5.348 7.637 0.854 27 HA THR 4 HA THR 4 -3.637 5.515 -0.014 28 HB THR 4 HB THR 4 -3.962 6.609 2.759 29 HG1 THR 4 HG1 THR 4 -2.834 7.670 0.433 30 HG21 THR 4 HG21 THR 4 -2.555 4.600 2.575 31 HG22 THR 4 HG22 THR 4 -1.575 6.008 2.987 32 HG23 THR 4 HG23 THR 4 -1.585 5.392 1.333 33 H GLU 5 H GLU 5 -6.486 5.870 1.972 34 HA GLU 5 HA GLU 5 -6.552 3.290 3.099 35 HB2 GLU 5 HB2 GLU 5 -8.791 5.215 2.447 36 HB3 GLU 5 HB1 GLU 5 -8.979 3.763 3.418 37 HG2 GLU 5 HG2 GLU 5 -7.178 6.072 4.101 38 HG3 GLU 5 HG1 GLU 5 -8.790 5.808 4.765 39 H ILE 6 H ILE 6 -7.913 4.669 0.139 40 HA ILE 6 HA ILE 6 -9.200 2.369 -0.893 41 HB ILE 6 HB ILE 6 -7.739 4.446 -2.546 42 HG12 ILE 6 HG12 ILE 6 -10.609 4.584 -1.611 43 HG13 ILE 6 HG11 ILE 6 -9.290 5.478 -0.858 44 HG21 ILE 6 HG21 ILE 6 -9.416 3.910 -4.261 45 HG22 ILE 6 HG22 ILE 6 -10.159 2.745 -3.172 46 HG23 ILE 6 HG23 ILE 6 -8.536 2.457 -3.779 47 HD11 ILE 6 HD11 ILE 6 -8.848 6.554 -3.000 48 HD12 ILE 6 HD12 ILE 6 -10.461 6.912 -2.371 49 HD13 ILE 6 HD13 ILE 6 -10.253 5.744 -3.688 50 H CYS 7 H CYS 7 -6.012 3.693 -1.363 51 HA CYS 7 HA CYS 7 -4.854 1.809 -3.020 52 HB2 CYS 7 HB2 CYS 7 -3.849 3.994 -2.418 53 HB3 CYS 7 HB1 CYS 7 -3.544 3.398 -0.800 54 H ARG 8 H ARG 8 -4.981 1.761 0.564 55 HA ARG 8 HA ARG 8 -3.717 -0.762 0.790 56 HB2 ARG 8 HB2 ARG 8 -3.758 0.677 2.728 57 HB3 ARG 8 HB1 ARG 8 -5.513 0.739 2.709 58 HG2 ARG 8 HG2 ARG 8 -4.733 -0.707 4.504 59 HG3 ARG 8 HG1 ARG 8 -5.606 -1.644 3.297 60 HD2 ARG 8 HD2 ARG 8 -3.418 -2.338 2.329 61 HD3 ARG 8 HD1 ARG 8 -2.608 -1.472 3.636 62 HE ARG 8 HE ARG 8 -4.549 -3.540 4.328 63 HH11 ARG 8 HH11 ARG 8 -1.104 -2.679 4.040 64 HH12 ARG 8 HH12 ARG 8 -0.596 -3.840 5.162 65 HH21 ARG 8 HH21 ARG 8 -3.790 -5.126 5.933 66 HH22 ARG 8 HH22 ARG 8 -2.128 -5.255 6.250 67 H GLN 9 H GLN 9 -7.086 0.234 0.581 68 HA GLN 9 HA GLN 9 -8.333 -2.193 1.073 69 HB2 GLN 9 HB2 GLN 9 -9.569 -0.136 0.990 70 HB3 GLN 9 HB1 GLN 9 -9.171 0.089 -0.704 71 HG2 GLN 9 HG2 GLN 9 -10.514 -1.840 -1.293 72 HG3 GLN 9 HG1 GLN 9 -10.877 -2.125 0.408 73 HE21 GLN 9 1HE2 GLN 9 -12.278 -0.755 1.474 74 HE22 GLN 9 2HE2 GLN 9 -13.342 0.301 0.622 75 H TRP 10 H TRP 10 -7.072 -0.912 -1.941 76 HA TRP 10 HA TRP 10 -7.990 -2.934 -3.655 77 HB2 TRP 10 HB2 TRP 10 -7.014 -0.762 -4.388 78 HB3 TRP 10 HB1 TRP 10 -5.430 -1.352 -3.895 79 HD1 TRP 10 HD TRP 10 -8.188 -2.074 -6.441 80 HE1 TRP 10 HE1 TRP 10 -7.127 -3.299 -8.462 81 HE3 TRP 10 3HE TRP 10 -3.545 -2.645 -4.609 82 HZ2 TRP 10 HZ2 TRP 10 -4.593 -4.354 -9.167 83 HZ3 TRP 10 HZ3 TRP 10 -1.802 -3.763 -5.995 84 HH2 TRP 10 HH TRP 10 -2.337 -4.599 -8.229 85 H CYS 11 H CYS 11 -4.894 -2.654 -1.977 86 HA CYS 11 HA CYS 11 -4.011 -5.217 -2.774 87 HB2 CYS 11 HB2 CYS 11 -3.104 -3.343 -0.620 88 HB3 CYS 11 HB1 CYS 11 -2.318 -4.889 -0.936 89 H GLN 12 H GLN 12 -5.850 -4.072 -0.080 90 HA GLN 12 HA GLN 12 -5.728 -6.117 1.741 91 HB2 GLN 12 HB2 GLN 12 -6.895 -4.039 2.140 92 HB3 GLN 12 HB1 GLN 12 -8.064 -4.429 0.890 93 HG2 GLN 12 HG2 GLN 12 -8.838 -6.325 2.234 94 HG3 GLN 12 HG1 GLN 12 -7.702 -5.873 3.500 95 HE21 GLN 12 1HE2 GLN 12 -9.561 -3.638 1.535 96 HE22 GLN 12 2HE2 GLN 12 -10.518 -3.033 2.834 97 H VAL 13 H VAL 13 -7.838 -5.698 -1.072 98 HA VAL 13 HA VAL 13 -9.092 -8.261 -0.684 99 HB VAL 13 HB VAL 13 -9.418 -6.336 -3.010 100 HG11 VAL 13 HG11 VAL 13 -10.198 -8.590 -3.509 101 HG12 VAL 13 HG12 VAL 13 -11.557 -7.473 -3.375 102 HG13 VAL 13 3HG1 VAL 13 -11.192 -8.581 -2.053 103 HG21 VAL 13 HG21 VAL 13 -9.989 -5.224 -0.920 104 HG22 VAL 13 HG22 VAL 13 -11.046 -6.564 -0.478 105 HG23 VAL 13 HG23 VAL 13 -11.445 -5.546 -1.862 106 H MET 14 H MET 14 -6.556 -6.881 -2.641 107 HA MET 14 HA MET 14 -6.387 -8.860 -4.619 108 HB2 MET 14 HB2 MET 14 -5.150 -6.727 -4.826 109 HB3 MET 14 HB1 MET 14 -4.127 -7.206 -3.481 110 HG2 MET 14 HG2 MET 14 -3.255 -9.075 -4.767 111 HG3 MET 14 HG1 MET 14 -4.307 -8.657 -6.113 112 HE1 MET 14 HE1 MET 14 -1.140 -9.105 -6.366 113 HE2 MET 14 HE2 MET 14 -0.748 -7.797 -7.484 114 HE3 MET 14 3HE MET 14 -2.219 -8.742 -7.709 115 H LYS 15 H LYS 15 -4.592 -8.588 -1.541 116 HA LYS 15 HA LYS 15 -4.384 -11.462 -1.544 117 HB2 LYS 15 HB2 LYS 15 -2.427 -10.772 -2.830 118 HB3 LYS 15 HB1 LYS 15 -1.937 -9.704 -1.531 119 HG2 LYS 15 HG2 LYS 15 -0.601 -11.711 -1.475 120 HG3 LYS 15 HG1 LYS 15 -1.657 -11.618 -0.063 121 HD2 LYS 15 HD2 LYS 15 -1.560 -13.892 -0.966 122 HD3 LYS 15 HD1 LYS 15 -3.184 -13.223 -1.076 123 HE2 LYS 15 HE2 LYS 15 -2.868 -12.759 -3.432 124 HE3 LYS 15 HE1 LYS 15 -1.187 -13.279 -3.350 125 HZ1 LYS 15 HZ1 LYS 15 -1.986 -15.507 -2.782 126 HZ2 LYS 15 HZ2 LYS 15 -2.576 -15.015 -4.265 127 HZ3 LYS 15 HZ3 LYS 15 -3.577 -14.990 -2.919 128 HA PRO 16 HA PRO 16 -5.029 -9.987 2.722 129 HB2 PRO 16 HB2 PRO 16 -6.346 -12.594 2.989 130 HB3 PRO 16 HB1 PRO 16 -7.018 -10.989 3.264 131 HG2 PRO 16 HG2 PRO 16 -7.778 -12.507 1.173 132 HG3 PRO 16 HG1 PRO 16 -7.671 -10.740 1.061 133 HD2 PRO 16 HD2 PRO 16 -5.729 -12.818 0.123 134 HD3 PRO 16 HD1 PRO 16 -6.296 -11.346 -0.701 135 H GLN 17 H GLN 17 -3.325 -10.281 3.985 136 HA GLN 17 HA GLN 17 -1.720 -11.188 5.276 137 HB2 GLN 17 HB2 GLN 17 -3.414 -13.644 4.933 138 HB3 GLN 17 HB1 GLN 17 -1.952 -13.644 5.905 139 HG2 GLN 17 HG2 GLN 17 -4.338 -11.866 6.346 140 HG3 GLN 17 HG1 GLN 17 -3.975 -13.337 7.250 141 HE21 GLN 17 1HE2 GLN 17 -3.149 -10.027 6.750 142 HE22 GLN 17 2HE2 GLN 17 -2.060 -9.873 8.068 143 H GLY 18 H GLY 18 -1.496 -11.324 2.258 144 HA2 GLY 18 HA2 GLY 18 0.436 -13.493 2.061 145 HA3 GLY 18 HA1 GLY 18 -0.116 -12.525 0.695 146 H GLY 19 H GLY 19 2.161 -12.941 3.145 147 HA2 GLY 19 HA2 GLY 19 3.132 -10.536 3.876 148 HA3 GLY 19 HA1 GLY 19 4.138 -11.949 3.657 149 H GLU 20 H GLU 20 4.204 -12.214 0.946 150 HA GLU 20 HA GLU 20 6.131 -10.190 0.394 151 HB2 GLU 20 HB2 GLU 20 6.549 -11.310 -1.740 152 HB3 GLU 20 HB1 GLU 20 6.537 -12.451 -0.412 153 HG2 GLU 20 HG2 GLU 20 4.266 -12.027 -2.360 154 HG3 GLU 20 HG1 GLU 20 5.456 -13.318 -2.465 155 H GLU 21 H GLU 21 2.944 -10.867 -0.887 156 HA GLU 21 HA GLU 21 3.034 -8.889 -2.944 157 HB2 GLU 21 HB2 GLU 21 1.461 -10.907 -2.710 158 HB3 GLU 21 HB1 GLU 21 0.551 -9.898 -1.596 159 HG2 GLU 21 HG2 GLU 21 -0.494 -9.724 -3.711 160 HG3 GLU 21 HG1 GLU 21 0.359 -8.203 -3.427 161 H GLN 22 H GLN 22 1.818 -9.040 0.309 162 HA GLN 22 HA GLN 22 0.533 -6.529 0.364 163 HB2 GLN 22 HB2 GLN 22 0.142 -8.610 1.770 164 HB3 GLN 22 HB1 GLN 22 1.562 -8.147 2.679 165 HG2 GLN 22 HG2 GLN 22 0.483 -6.145 3.429 166 HG3 GLN 22 HG1 GLN 22 -0.913 -6.472 2.394 167 HE21 GLN 22 1HE2 GLN 22 -2.397 -6.668 4.035 168 HE22 GLN 22 2HE2 GLN 22 -2.346 -7.932 5.194 169 H ARG 23 H ARG 23 3.774 -7.700 1.257 170 HA ARG 23 HA ARG 23 4.677 -5.312 2.428 171 HB2 ARG 23 HB2 ARG 23 5.754 -7.551 2.659 172 HB3 ARG 23 HB1 ARG 23 6.293 -7.410 0.992 173 HG2 ARG 23 HG2 ARG 23 7.516 -5.393 1.571 174 HG3 ARG 23 HG1 ARG 23 7.016 -5.598 3.254 175 HD2 ARG 23 HD2 ARG 23 8.127 -7.804 3.269 176 HD3 ARG 23 HD1 ARG 23 8.691 -7.495 1.625 177 HE ARG 23 HE ARG 23 9.346 -5.639 3.771 178 HH11 ARG 23 HH11 ARG 23 10.458 -8.045 1.441 179 HH12 ARG 23 HH12 ARG 23 12.092 -7.627 1.552 180 HH21 ARG 23 HH21 ARG 23 11.541 -5.068 3.970 181 HH22 ARG 23 HH22 ARG 23 12.744 -5.868 3.046 182 H ARG 24 H ARG 24 4.749 -6.586 -0.862 183 HA ARG 24 HA ARG 24 6.218 -4.457 -1.981 184 HB2 ARG 24 HB2 ARG 24 4.203 -6.315 -3.244 185 HB3 ARG 24 HB1 ARG 24 5.128 -5.126 -4.153 186 HG2 ARG 24 HG2 ARG 24 6.245 -7.450 -2.591 187 HG3 ARG 24 HG1 ARG 24 6.137 -7.320 -4.348 188 HD2 ARG 24 HD2 ARG 24 7.793 -5.573 -2.515 189 HD3 ARG 24 HD1 ARG 24 8.392 -6.807 -3.609 190 HE ARG 24 HE ARG 24 7.118 -5.265 -5.317 191 HH11 ARG 24 HH11 ARG 24 9.253 -4.252 -2.642 192 HH12 ARG 24 HH12 ARG 24 9.870 -2.921 -3.492 193 HH21 ARG 24 HH21 ARG 24 7.993 -3.378 -6.430 194 HH22 ARG 24 HH22 ARG 24 9.124 -2.400 -5.644 195 H CYS 25 H CYS 25 2.773 -4.956 -1.558 196 HA CYS 25 HA CYS 25 1.899 -2.552 -2.627 197 HB2 CYS 25 HB2 CYS 25 0.813 -4.317 -0.476 198 HB3 CYS 25 HB1 CYS 25 0.023 -2.798 -0.883 199 H GLN 26 H GLN 26 2.947 -3.276 0.687 200 HA GLN 26 HA GLN 26 2.514 -0.827 1.897 201 HB2 GLN 26 HB2 GLN 26 3.330 -2.905 3.006 202 HB3 GLN 26 HB1 GLN 26 4.900 -2.645 2.268 203 HG2 GLN 26 HG2 GLN 26 4.984 -0.447 3.490 204 HG3 GLN 26 HG1 GLN 26 3.550 -0.980 4.369 205 HE21 GLN 26 1HE2 GLN 26 6.920 -1.402 3.897 206 HE22 GLN 26 2HE2 GLN 26 7.201 -2.456 5.241 207 H GLN 27 H GLN 27 5.419 -1.968 0.237 208 HA GLN 27 HA GLN 27 6.912 0.395 0.446 209 HB2 GLN 27 HB2 GLN 27 7.114 -1.858 -1.544 210 HB3 GLN 27 HB1 GLN 27 8.301 -0.577 -1.371 211 HG2 GLN 27 HG2 GLN 27 8.740 -1.290 0.921 212 HG3 GLN 27 HG1 GLN 27 7.548 -2.579 0.743 213 HE21 GLN 27 1HE2 GLN 27 10.640 -1.393 -0.285 214 HE22 GLN 27 2HE2 GLN 27 11.234 -2.887 -0.913 215 H GLU 28 H GLU 28 4.984 -0.843 -2.292 216 HA GLU 28 HA GLU 28 5.644 1.367 -3.935 217 HB2 GLU 28 HB2 GLU 28 3.428 -0.643 -4.239 218 HB3 GLU 28 HB1 GLU 28 3.903 0.528 -5.460 219 HG2 GLU 28 HG2 GLU 28 6.166 -0.494 -5.475 220 HG3 GLU 28 HG1 GLU 28 5.561 -1.725 -4.369 221 H CYS 29 H CYS 29 2.802 0.660 -1.952 222 HA CYS 29 HA CYS 29 1.257 2.809 -2.902 223 HB2 CYS 29 HB2 CYS 29 0.335 0.878 -1.642 224 HB3 CYS 29 HB1 CYS 29 1.135 1.465 -0.194 225 H GLU 30 H GLU 30 3.603 2.565 -0.253 226 HA GLU 30 HA GLU 30 3.120 5.235 0.596 227 HB2 GLU 30 HB2 GLU 30 5.310 3.279 1.266 228 HB3 GLU 30 HB1 GLU 30 5.193 4.893 1.959 229 HG2 GLU 30 HG2 GLU 30 3.042 4.360 2.929 230 HG3 GLU 30 HG1 GLU 30 3.078 2.768 2.177 231 H GLU 31 H GLU 31 5.389 3.703 -1.594 232 HA GLU 31 HA GLU 31 7.084 5.946 -1.939 233 HB2 GLU 31 HB2 GLU 31 7.641 3.604 -2.611 234 HB3 GLU 31 HB1 GLU 31 6.473 3.741 -3.914 235 HG2 GLU 31 HG2 GLU 31 7.790 5.593 -4.859 236 HG3 GLU 31 HG1 GLU 31 8.982 5.360 -3.583 237 H ARG 32 H ARG 32 4.179 4.820 -3.525 238 HA ARG 32 HA ARG 32 4.031 6.767 -5.553 239 HB2 ARG 32 HB2 ARG 32 2.731 4.630 -5.452 240 HB3 ARG 32 HB1 ARG 32 1.767 5.333 -4.171 241 HG2 ARG 32 HG2 ARG 32 0.490 5.550 -6.130 242 HG3 ARG 32 HG1 ARG 32 1.145 7.150 -5.784 243 HD2 ARG 32 HD2 ARG 32 2.346 5.204 -7.762 244 HD3 ARG 32 HD1 ARG 32 1.245 6.501 -8.201 245 HE ARG 32 HE ARG 32 3.123 7.897 -7.019 246 HH11 ARG 32 HH11 ARG 32 3.569 5.145 -9.226 247 HH12 ARG 32 HH12 ARG 32 4.981 5.747 -9.940 248 HH21 ARG 32 HH21 ARG 32 5.093 8.724 -8.002 249 HH22 ARG 32 HH22 ARG 32 5.873 7.849 -9.226 250 H LEU 33 H LEU 33 2.985 6.625 -2.256 251 HA LEU 33 HA LEU 33 1.335 8.952 -2.275 252 HB2 LEU 33 HB2 LEU 33 0.977 7.126 -0.735 253 HB3 LEU 33 HB1 LEU 33 2.569 7.354 -0.056 254 HG LEU 33 HG LEU 33 1.847 9.557 0.813 255 HD11 LEU 33 HD11 LEU 33 -0.855 8.686 -0.179 256 HD12 LEU 33 HD12 LEU 33 0.089 10.054 -0.778 257 HD13 LEU 33 HD13 LEU 33 -0.539 10.064 0.870 258 HD21 LEU 33 HD21 LEU 33 0.165 7.199 1.645 259 HD22 LEU 33 HD22 LEU 33 0.461 8.647 2.607 260 HD23 LEU 33 HD23 LEU 33 1.794 7.565 2.212 261 H ARG 34 H ARG 34 4.605 8.268 -1.048 262 HA ARG 34 HA ARG 34 4.849 11.089 -0.360 263 HB2 ARG 34 HB2 ARG 34 5.234 9.516 1.437 264 HB3 ARG 34 HB1 ARG 34 6.467 8.697 0.505 265 HG2 ARG 34 HG2 ARG 34 7.826 10.746 0.539 266 HG3 ARG 34 HG1 ARG 34 6.580 11.523 1.520 267 HD2 ARG 34 HD2 ARG 34 6.900 9.817 3.251 268 HD3 ARG 34 HD1 ARG 34 8.175 9.081 2.280 269 HE ARG 34 HE ARG 34 8.993 11.621 2.513 270 HH11 ARG 34 HH11 ARG 34 7.999 9.216 4.905 271 HH12 ARG 34 HH12 ARG 34 8.920 9.867 6.174 272 HH21 ARG 34 HH21 ARG 34 10.270 12.532 4.271 273 HH22 ARG 34 HH22 ARG 34 10.252 11.778 5.796 274 H ASP 35 H ASP 35 5.766 12.320 -1.816 275 HA ASP 35 HA ASP 35 8.150 11.312 -3.174 276 HB2 ASP 35 HB2 ASP 35 6.346 11.588 -4.827 277 HB3 ASP 35 HB1 ASP 35 6.081 13.241 -4.275 Start of MODEL 20 1 H PCA 1 H PGL 1 -5.980 11.234 2.386 2 HA PCA 1 HA PGL 1 -5.268 9.203 3.692 3 HB2 PCA 1 HB1 PGL 1 -6.086 9.235 5.831 4 HB3 PCA 1 HB2 PGL 1 -7.709 8.867 5.186 5 HG2 PCA 1 HG1 PGL 1 -6.620 11.452 6.103 6 HG3 PCA 1 HG2 PGL 1 -8.319 10.994 5.743 7 H LYS 2 H LYS 2 -7.728 10.151 1.785 8 HA LYS 2 HA LYS 2 -9.360 7.845 1.553 9 HB2 LYS 2 HB2 LYS 2 -8.831 10.001 -0.494 10 HB3 LYS 2 HB1 LYS 2 -10.193 8.898 -0.452 11 HG2 LYS 2 HG2 LYS 2 -11.019 9.923 1.567 12 HG3 LYS 2 HG1 LYS 2 -9.607 10.981 1.633 13 HD2 LYS 2 HD2 LYS 2 -10.251 11.971 -0.500 14 HD3 LYS 2 HD1 LYS 2 -11.663 10.914 -0.571 15 HE2 LYS 2 HE2 LYS 2 -12.509 11.925 1.488 16 HE3 LYS 2 HE1 LYS 2 -11.092 12.970 1.551 17 HZ1 LYS 2 HZ1 LYS 2 -13.108 12.967 -0.630 18 HZ2 LYS 2 HZ2 LYS 2 -11.753 13.967 -0.522 19 HZ3 LYS 2 HZ3 LYS 2 -12.986 14.117 0.607 20 H GLU 3 H GLU 3 -6.724 9.189 -0.347 21 HA GLU 3 HA GLU 3 -6.568 7.141 -2.275 22 HB2 GLU 3 HB2 GLU 3 -4.426 9.038 -1.336 23 HB3 GLU 3 HB1 GLU 3 -4.335 8.046 -2.781 24 HG2 GLU 3 HG2 GLU 3 -6.240 9.232 -3.722 25 HG3 GLU 3 HG1 GLU 3 -6.339 10.229 -2.271 26 H THR 4 H THR 4 -5.080 7.640 0.725 27 HA THR 4 HA THR 4 -3.139 5.623 0.765 28 HB THR 4 HB THR 4 -4.589 6.414 3.217 29 HG1 THR 4 HG1 THR 4 -2.918 8.363 2.056 30 HG21 THR 4 HG21 THR 4 -2.291 6.826 3.996 31 HG22 THR 4 HG22 THR 4 -1.683 6.547 2.367 32 HG23 THR 4 HG23 THR 4 -2.412 5.223 3.273 33 H GLU 5 H GLU 5 -6.478 5.817 1.939 34 HA GLU 5 HA GLU 5 -6.687 3.244 2.983 35 HB2 GLU 5 HB2 GLU 5 -8.161 5.051 3.625 36 HB3 GLU 5 HB1 GLU 5 -8.793 5.151 1.991 37 HG2 GLU 5 HG2 GLU 5 -9.810 2.995 2.200 38 HG3 GLU 5 HG1 GLU 5 -9.053 2.764 3.777 39 H ILE 6 H ILE 6 -7.822 4.539 -0.151 40 HA ILE 6 HA ILE 6 -8.808 2.050 -0.995 41 HB ILE 6 HB ILE 6 -8.842 2.963 -3.317 42 HG12 ILE 6 HG12 ILE 6 -7.651 5.407 -1.993 43 HG13 ILE 6 HG11 ILE 6 -6.858 4.404 -3.198 44 HG21 ILE 6 HG21 ILE 6 -10.001 4.705 -1.156 45 HG22 ILE 6 HG22 ILE 6 -10.728 3.253 -1.845 46 HG23 ILE 6 HG23 ILE 6 -10.520 4.694 -2.840 47 HD11 ILE 6 HD11 ILE 6 -8.513 5.094 -4.853 48 HD12 ILE 6 HD12 ILE 6 -7.683 6.482 -4.149 49 HD13 ILE 6 HD13 ILE 6 -9.319 6.078 -3.634 50 H CYS 7 H CYS 7 -5.628 3.496 -1.465 51 HA CYS 7 HA CYS 7 -4.580 1.474 -3.148 52 HB2 CYS 7 HB2 CYS 7 -3.403 3.597 -2.848 53 HB3 CYS 7 HB1 CYS 7 -3.234 3.304 -1.127 54 H ARG 8 H ARG 8 -5.017 1.623 0.338 55 HA ARG 8 HA ARG 8 -3.641 -0.808 0.808 56 HB2 ARG 8 HB2 ARG 8 -3.966 0.707 2.668 57 HB3 ARG 8 HB1 ARG 8 -5.714 0.631 2.483 58 HG2 ARG 8 HG2 ARG 8 -4.983 -0.714 4.378 59 HG3 ARG 8 HG1 ARG 8 -5.675 -1.741 3.120 60 HD2 ARG 8 HD2 ARG 8 -3.371 -2.238 2.341 61 HD3 ARG 8 HD1 ARG 8 -2.749 -1.294 3.693 62 HE ARG 8 HE ARG 8 -4.380 -3.733 4.016 63 HH11 ARG 8 HH11 ARG 8 -1.629 -1.705 5.010 64 HH12 ARG 8 HH12 ARG 8 -1.126 -2.765 6.230 65 HH21 ARG 8 HH21 ARG 8 -3.665 -5.175 5.670 66 HH22 ARG 8 HH22 ARG 8 -2.293 -4.774 6.620 67 H GLN 9 H GLN 9 -7.068 0.044 0.426 68 HA GLN 9 HA GLN 9 -8.225 -2.464 0.781 69 HB2 GLN 9 HB2 GLN 9 -9.089 -0.315 -1.145 70 HB3 GLN 9 HB1 GLN 9 -10.071 -1.690 -0.670 71 HG2 GLN 9 HG2 GLN 9 -10.038 -0.880 1.646 72 HG3 GLN 9 HG1 GLN 9 -9.100 0.519 1.125 73 HE21 GLN 9 1HE2 GLN 9 -10.650 0.641 -1.441 74 HE22 GLN 9 2HE2 GLN 9 -12.138 1.367 -0.996 75 H TRP 10 H TRP 10 -6.967 -1.026 -2.182 76 HA TRP 10 HA TRP 10 -7.544 -3.004 -3.983 77 HB2 TRP 10 HB2 TRP 10 -5.426 -0.953 -3.769 78 HB3 TRP 10 HB1 TRP 10 -5.182 -2.140 -5.020 79 HD1 TRP 10 HD TRP 10 -7.042 1.000 -4.234 80 HE1 TRP 10 HE1 TRP 10 -8.606 1.640 -6.198 81 HE3 TRP 10 3HE TRP 10 -6.783 -3.332 -6.913 82 HZ2 TRP 10 HZ2 TRP 10 -9.580 0.457 -8.552 83 HZ3 TRP 10 HZ3 TRP 10 -8.058 -3.504 -9.011 84 HH2 TRP 10 HH TRP 10 -9.427 -1.648 -9.811 85 H CYS 11 H CYS 11 -4.669 -2.820 -1.939 86 HA CYS 11 HA CYS 11 -3.774 -5.392 -2.819 87 HB2 CYS 11 HB2 CYS 11 -2.759 -3.449 -0.787 88 HB3 CYS 11 HB1 CYS 11 -2.061 -5.059 -0.953 89 H GLN 12 H GLN 12 -5.750 -4.235 -0.261 90 HA GLN 12 HA GLN 12 -5.419 -6.400 1.537 91 HB2 GLN 12 HB2 GLN 12 -6.369 -4.106 2.066 92 HB3 GLN 12 HB1 GLN 12 -7.846 -4.622 1.264 93 HG2 GLN 12 HG2 GLN 12 -8.080 -4.861 3.651 94 HG3 GLN 12 HG1 GLN 12 -8.066 -6.450 2.886 95 HE21 GLN 12 1HE2 GLN 12 -7.433 -7.420 4.816 96 HE22 GLN 12 2HE2 GLN 12 -5.807 -7.294 5.405 97 H VAL 13 H VAL 13 -7.519 -5.725 -1.181 98 HA VAL 13 HA VAL 13 -9.037 -8.154 -0.857 99 HB VAL 13 HB VAL 13 -8.892 -6.256 -3.233 100 HG11 VAL 13 HG11 VAL 13 -10.922 -8.405 -2.605 101 HG12 VAL 13 HG12 VAL 13 -9.717 -8.461 -3.890 102 HG13 VAL 13 3HG1 VAL 13 -11.011 -7.265 -3.949 103 HG21 VAL 13 HG21 VAL 13 -11.035 -5.375 -2.400 104 HG22 VAL 13 HG22 VAL 13 -9.716 -5.125 -1.256 105 HG23 VAL 13 HG23 VAL 13 -10.890 -6.410 -0.978 106 H MET 14 H MET 14 -6.294 -7.022 -2.648 107 HA MET 14 HA MET 14 -5.947 -9.073 -4.530 108 HB2 MET 14 HB2 MET 14 -4.744 -6.916 -4.552 109 HB3 MET 14 HB1 MET 14 -3.887 -7.406 -3.102 110 HG2 MET 14 HG2 MET 14 -2.858 -9.246 -4.362 111 HG3 MET 14 HG1 MET 14 -3.675 -8.660 -5.813 112 HE1 MET 14 HE1 MET 14 0.062 -7.667 -6.427 113 HE2 MET 14 HE2 MET 14 -1.337 -8.519 -7.080 114 HE3 MET 14 3HE MET 14 -0.539 -9.118 -5.625 115 H LYS 15 H LYS 15 -4.370 -8.640 -1.356 116 HA LYS 15 HA LYS 15 -4.313 -11.496 -0.964 117 HB2 LYS 15 HB2 LYS 15 -1.795 -9.804 -1.006 118 HB3 LYS 15 HB1 LYS 15 -1.881 -11.367 -0.221 119 HG2 LYS 15 HG2 LYS 15 -2.317 -10.877 -3.171 120 HG3 LYS 15 HG1 LYS 15 -0.823 -11.471 -2.445 121 HD2 LYS 15 HD2 LYS 15 -2.098 -13.421 -1.567 122 HD3 LYS 15 HD1 LYS 15 -3.517 -12.833 -2.426 123 HE2 LYS 15 HE2 LYS 15 -0.899 -13.568 -3.718 124 HE3 LYS 15 HE1 LYS 15 -2.301 -14.622 -3.634 125 HZ1 LYS 15 HZ1 LYS 15 -2.171 -13.525 -5.765 126 HZ2 LYS 15 HZ2 LYS 15 -2.141 -12.016 -5.087 127 HZ3 LYS 15 HZ3 LYS 15 -3.537 -12.959 -4.970 128 HA PRO 16 HA PRO 16 -5.428 -9.127 2.778 129 HB2 PRO 16 HB2 PRO 16 -7.059 -11.087 3.778 130 HB3 PRO 16 HB1 PRO 16 -7.607 -9.823 2.673 131 HG2 PRO 16 HG2 PRO 16 -6.913 -12.665 2.104 132 HG3 PRO 16 HG1 PRO 16 -8.195 -11.663 1.407 133 HD2 PRO 16 HD2 PRO 16 -5.859 -12.215 0.137 134 HD3 PRO 16 HD1 PRO 16 -6.783 -10.724 -0.140 135 H GLN 17 H GLN 17 -3.924 -9.167 4.277 136 HA GLN 17 HA GLN 17 -2.442 -9.827 5.862 137 HB2 GLN 17 HB2 GLN 17 -4.092 -12.366 5.851 138 HB3 GLN 17 HB1 GLN 17 -2.866 -11.977 7.052 139 HG2 GLN 17 HG2 GLN 17 -4.143 -10.091 7.813 140 HG3 GLN 17 HG1 GLN 17 -5.313 -10.322 6.517 141 HE21 GLN 17 1HE2 GLN 17 -6.982 -10.525 7.956 142 HE22 GLN 17 2HE2 GLN 17 -7.221 -11.940 8.910 143 H GLY 18 H GLY 18 -1.862 -10.162 3.126 144 HA2 GLY 18 HA2 GLY 18 -0.554 -12.665 2.694 145 HA3 GLY 18 HA1 GLY 18 -0.466 -11.245 1.659 146 H GLY 19 H GLY 19 1.717 -12.724 1.984 147 HA2 GLY 19 HA2 GLY 19 3.331 -11.419 4.033 148 HA3 GLY 19 HA1 GLY 19 3.755 -12.873 3.139 149 H GLU 20 H GLU 20 4.569 -12.751 1.152 150 HA GLU 20 HA GLU 20 6.441 -10.812 0.552 151 HB2 GLU 20 HB2 GLU 20 5.056 -12.449 -1.576 152 HB3 GLU 20 HB1 GLU 20 6.663 -11.767 -1.647 153 HG2 GLU 20 HG2 GLU 20 6.959 -14.069 -1.342 154 HG3 GLU 20 HG1 GLU 20 7.253 -13.364 0.245 155 H GLU 21 H GLU 21 3.253 -11.240 -0.861 156 HA GLU 21 HA GLU 21 3.480 -9.098 -2.687 157 HB2 GLU 21 HB2 GLU 21 0.973 -10.426 -1.690 158 HB3 GLU 21 HB1 GLU 21 1.146 -9.487 -3.167 159 HG2 GLU 21 HG2 GLU 21 2.502 -12.102 -2.561 160 HG3 GLU 21 HG1 GLU 21 1.120 -11.877 -3.627 161 H GLN 22 H GLN 22 2.191 -9.323 0.571 162 HA GLN 22 HA GLN 22 0.978 -6.736 0.375 163 HB2 GLN 22 HB2 GLN 22 0.008 -8.385 1.898 164 HB3 GLN 22 HB1 GLN 22 1.497 -8.419 2.832 165 HG2 GLN 22 HG2 GLN 22 1.182 -6.072 3.423 166 HG3 GLN 22 HG1 GLN 22 -0.305 -6.036 2.487 167 HE21 GLN 22 1HE2 GLN 22 0.244 -5.590 5.304 168 HE22 GLN 22 2HE2 GLN 22 -0.783 -6.658 6.180 169 H ARG 23 H ARG 23 4.013 -8.030 1.652 170 HA ARG 23 HA ARG 23 5.019 -5.686 2.799 171 HB2 ARG 23 HB2 ARG 23 5.934 -8.096 2.891 172 HB3 ARG 23 HB1 ARG 23 6.613 -7.790 1.307 173 HG2 ARG 23 HG2 ARG 23 7.262 -6.160 3.733 174 HG3 ARG 23 HG1 ARG 23 8.166 -7.598 3.258 175 HD2 ARG 23 HD2 ARG 23 8.774 -6.494 1.139 176 HD3 ARG 23 HD1 ARG 23 7.846 -5.072 1.614 177 HE ARG 23 HE ARG 23 9.586 -5.477 3.654 178 HH11 ARG 23 HH11 ARG 23 9.986 -4.846 0.160 179 HH12 ARG 23 HH12 ARG 23 11.509 -4.122 0.337 180 HH21 ARG 23 HH21 ARG 23 11.716 -4.450 3.843 181 HH22 ARG 23 HH22 ARG 23 12.499 -3.884 2.459 182 H ARG 24 H ARG 24 5.179 -7.028 -0.429 183 HA ARG 24 HA ARG 24 6.561 -5.041 -1.803 184 HB2 ARG 24 HB2 ARG 24 5.933 -7.213 -2.764 185 HB3 ARG 24 HB1 ARG 24 4.247 -6.743 -2.742 186 HG2 ARG 24 HG2 ARG 24 5.162 -6.595 -4.974 187 HG3 ARG 24 HG1 ARG 24 4.707 -4.998 -4.385 188 HD2 ARG 24 HD2 ARG 24 6.863 -4.966 -5.556 189 HD3 ARG 24 HD1 ARG 24 7.023 -4.505 -3.862 190 HE ARG 24 HE ARG 24 7.485 -7.180 -3.883 191 HH11 ARG 24 HH11 ARG 24 8.961 -4.400 -5.524 192 HH12 ARG 24 HH12 ARG 24 10.493 -5.130 -5.663 193 HH21 ARG 24 HH21 ARG 24 9.611 -8.136 -4.032 194 HH22 ARG 24 HH22 ARG 24 10.871 -7.298 -4.794 195 H CYS 25 H CYS 25 3.057 -5.413 -1.346 196 HA CYS 25 HA CYS 25 2.234 -3.079 -2.535 197 HB2 CYS 25 HB2 CYS 25 1.025 -4.802 -0.439 198 HB3 CYS 25 HB1 CYS 25 0.267 -3.270 -0.854 199 H GLN 26 H GLN 26 3.298 -3.497 0.825 200 HA GLN 26 HA GLN 26 2.607 -0.940 1.724 201 HB2 GLN 26 HB2 GLN 26 3.389 -2.744 3.218 202 HB3 GLN 26 HB1 GLN 26 4.993 -2.628 2.509 203 HG2 GLN 26 HG2 GLN 26 5.141 -0.300 3.302 204 HG3 GLN 26 HG1 GLN 26 3.581 -0.500 4.096 205 HE21 GLN 26 1HE2 GLN 26 3.447 -1.834 5.882 206 HE22 GLN 26 2HE2 GLN 26 4.819 -2.321 6.787 207 H GLN 27 H GLN 27 5.646 -2.148 0.389 208 HA GLN 27 HA GLN 27 7.038 0.284 0.449 209 HB2 GLN 27 HB2 GLN 27 7.459 -2.142 -1.283 210 HB3 GLN 27 HB1 GLN 27 8.601 -0.813 -1.140 211 HG2 GLN 27 HG2 GLN 27 7.708 -2.631 1.090 212 HG3 GLN 27 HG1 GLN 27 9.255 -2.700 0.249 213 HE21 GLN 27 1HE2 GLN 27 7.362 -1.034 2.619 214 HE22 GLN 27 2HE2 GLN 27 8.616 -0.007 3.188 215 H GLU 28 H GLU 28 5.190 -1.243 -2.150 216 HA GLU 28 HA GLU 28 5.712 0.769 -4.054 217 HB2 GLU 28 HB2 GLU 28 3.421 -1.157 -3.840 218 HB3 GLU 28 HB1 GLU 28 3.665 -0.086 -5.204 219 HG2 GLU 28 HG2 GLU 28 5.881 -1.187 -5.554 220 HG3 GLU 28 HG1 GLU 28 5.424 -2.350 -4.304 221 H CYS 29 H CYS 29 3.086 0.371 -1.709 222 HA CYS 29 HA CYS 29 1.536 2.486 -2.758 223 HB2 CYS 29 HB2 CYS 29 0.701 0.584 -1.292 224 HB3 CYS 29 HB1 CYS 29 1.415 1.430 0.071 225 H GLU 30 H GLU 30 3.842 2.312 -0.014 226 HA GLU 30 HA GLU 30 3.414 5.005 0.672 227 HB2 GLU 30 HB2 GLU 30 5.754 3.228 1.346 228 HB3 GLU 30 HB1 GLU 30 5.497 4.834 2.010 229 HG2 GLU 30 HG2 GLU 30 3.261 3.954 2.837 230 HG3 GLU 30 HG1 GLU 30 3.888 2.350 2.459 231 H GLU 31 H GLU 31 5.477 3.518 -1.669 232 HA GLU 31 HA GLU 31 7.134 5.823 -2.028 233 HB2 GLU 31 HB2 GLU 31 7.796 3.491 -2.633 234 HB3 GLU 31 HB1 GLU 31 6.626 3.537 -3.938 235 HG2 GLU 31 HG2 GLU 31 7.862 5.349 -4.997 236 HG3 GLU 31 HG1 GLU 31 9.026 5.336 -3.673 237 H ARG 32 H ARG 32 4.142 4.659 -3.366 238 HA ARG 32 HA ARG 32 4.087 6.489 -5.567 239 HB2 ARG 32 HB2 ARG 32 2.954 4.311 -5.702 240 HB3 ARG 32 HB1 ARG 32 1.878 4.784 -4.403 241 HG2 ARG 32 HG2 ARG 32 0.775 4.942 -6.570 242 HG3 ARG 32 HG1 ARG 32 0.927 6.534 -5.823 243 HD2 ARG 32 HD2 ARG 32 2.829 7.038 -7.231 244 HD3 ARG 32 HD1 ARG 32 2.775 5.418 -7.930 245 HE ARG 32 HE ARG 32 0.318 6.412 -8.431 246 HH11 ARG 32 HH11 ARG 32 3.558 7.712 -9.066 247 HH12 ARG 32 HH12 ARG 32 3.118 8.473 -10.516 248 HH21 ARG 32 HH21 ARG 32 -0.283 7.477 -10.423 249 HH22 ARG 32 HH22 ARG 32 0.888 8.342 -11.304 250 H LEU 33 H LEU 33 2.225 6.248 -2.522 251 HA LEU 33 HA LEU 33 1.036 8.812 -3.034 252 HB2 LEU 33 HB2 LEU 33 0.881 6.983 -0.640 253 HB3 LEU 33 HB1 LEU 33 0.110 8.549 -0.673 254 HG LEU 33 HG LEU 33 -1.564 6.943 -1.093 255 HD11 LEU 33 HD11 LEU 33 -2.376 7.484 -3.311 256 HD12 LEU 33 HD12 LEU 33 -0.814 8.182 -3.717 257 HD13 LEU 33 HD13 LEU 33 -1.798 8.899 -2.437 258 HD21 LEU 33 HD21 LEU 33 -0.186 5.038 -1.727 259 HD22 LEU 33 HD22 LEU 33 0.164 5.794 -3.281 260 HD23 LEU 33 HD23 LEU 33 -1.481 5.287 -2.897 261 H ARG 34 H ARG 34 3.351 7.551 -0.699 262 HA ARG 34 HA ARG 34 4.876 8.461 0.578 263 HB2 ARG 34 HB2 ARG 34 5.918 8.932 -1.550 264 HB3 ARG 34 HB1 ARG 34 5.043 10.451 -1.676 265 HG2 ARG 34 HG2 ARG 34 6.310 11.410 0.085 266 HG3 ARG 34 HG1 ARG 34 7.046 9.861 0.493 267 HD2 ARG 34 HD2 ARG 34 7.383 11.270 -2.153 268 HD3 ARG 34 HD1 ARG 34 8.529 11.376 -0.817 269 HE ARG 34 HE ARG 34 8.328 8.747 -1.145 270 HH11 ARG 34 HH11 ARG 34 8.899 11.306 -3.558 271 HH12 ARG 34 HH12 ARG 34 9.825 10.315 -4.571 272 HH21 ARG 34 HH21 ARG 34 9.683 7.424 -2.565 273 HH22 ARG 34 HH22 ARG 34 10.326 8.105 -3.980 274 H ASP 35 H ASP 35 3.535 8.824 2.196 275 HA ASP 35 HA ASP 35 3.247 11.595 3.013 276 HB2 ASP 35 HB2 ASP 35 1.070 11.152 2.065 277 HB3 ASP 35 HB1 ASP 35 0.971 9.608 2.899
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