NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
9455 | 1nyb | cing | 1-original | 7 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H5* G 1 1H5* G 1 17.634 -9.508 10.674 2 2H5* G 1 2H5* G 1 17.733 -7.799 11.175 3 H4* G 1 H4* G 1 15.744 -8.220 12.671 4 H3* G 1 H3* G 1 15.690 -7.500 10.006 5 H2* G 1 1H2* G 1 13.444 -9.183 9.674 6 2HO* G 1 2HO* G 1 14.668 -9.076 7.903 7 H1* G 1 H1* G 1 15.354 -11.262 10.196 8 H8 G 1 H8 G 1 13.573 -11.078 13.319 9 H1 G 1 H1 G 1 9.806 -13.582 8.725 10 1H2 G 1 1H2 G 1 10.603 -12.990 6.759 11 2H2 G 1 2H2 G 1 12.159 -12.156 6.615 12 1H5* G 2 1H5* G 2 14.169 -6.295 8.106 13 2H5* G 2 2H5* G 2 13.020 -4.971 7.845 14 H4* G 2 H4* G 2 12.815 -6.888 6.243 15 H3* G 2 H3* G 2 10.417 -6.295 7.988 16 H2* G 2 1H2* G 2 9.254 -7.869 6.586 17 2HO* G 2 2HO* G 2 10.357 -7.269 4.545 18 H1* G 2 H1* G 2 11.244 -9.730 6.668 19 H8 G 2 H8 G 2 11.323 -8.521 10.175 20 H1 G 2 H1 G 2 6.107 -12.070 8.770 21 1H2 G 2 1H2 G 2 5.773 -11.931 6.555 22 2H2 G 2 2H2 G 2 7.014 -11.185 5.536 23 1H5* U 3 1H5* U 3 8.769 -5.980 4.348 24 2H5* U 3 2H5* U 3 7.626 -4.634 4.217 25 H4* U 3 H4* U 3 6.492 -6.781 3.901 26 H3* U 3 H3* U 3 5.824 -5.430 6.528 27 H2* U 3 1H2* U 3 4.003 -7.052 6.629 28 2HO* U 3 2HO* U 3 3.438 -7.394 4.437 29 H1* U 3 H1* U 3 5.696 -9.100 6.139 30 H3 U 3 H3 U 3 4.826 -9.306 10.605 31 H5 U 3 H5 U 3 7.990 -6.603 10.278 32 H6 U 3 H6 U 3 7.718 -6.604 7.855 33 1H5* U 4 1H5* U 4 2.538 -5.977 3.998 34 2H5* U 4 2H5* U 4 1.315 -4.714 4.113 35 H4* U 4 H4* U 4 0.355 -6.983 4.488 36 H3* U 4 H3* U 4 0.373 -5.025 6.802 37 H2* U 4 1H2* U 4 -1.070 -6.514 7.909 38 2HO* U 4 2HO* U 4 -2.415 -7.114 6.102 39 H1* U 4 H1* U 4 0.285 -8.783 7.144 40 H3 U 4 H3 U 4 1.036 -8.724 11.603 41 H5 U 4 H5 U 4 3.674 -5.855 10.100 42 H6 U 4 H6 U 4 2.543 -5.988 7.936 43 1H5* C 5 1H5* C 5 -4.325 -4.001 8.003 44 2H5* C 5 2H5* C 5 -2.719 -4.376 8.647 45 H4* C 5 H4* C 5 -4.782 -6.523 8.003 46 H3* C 5 H3* C 5 -4.156 -4.968 10.518 47 H2* C 5 1H2* C 5 -4.828 -6.915 11.761 48 2HO* C 5 2HO* C 5 -6.472 -7.603 10.044 49 H1* C 5 H1* C 5 -3.225 -8.560 10.333 50 1H4 C 5 1H4 C 5 1.307 -5.382 13.782 51 2H4 C 5 2H4 C 5 0.608 -6.602 14.850 52 H5 C 5 H5 C 5 0.310 -4.835 11.646 53 H6 C 5 H6 C 5 -1.410 -5.472 10.056 54 1H5* A 6 1H5* A 6 -7.635 -6.684 11.292 55 2H5* A 6 2H5* A 6 -8.784 -5.641 12.128 56 H4* A 6 H4* A 6 -8.284 -7.665 13.441 57 H3* A 6 H3* A 6 -7.232 -5.063 14.546 58 H2* A 6 1H2* A 6 -6.821 -6.243 16.602 59 2HO* A 6 2HO* A 6 -8.680 -7.671 16.536 60 H1* A 6 H1* A 6 -5.548 -8.275 15.314 61 H8 A 6 H8 A 6 -4.637 -5.234 13.283 62 1H6 A 6 1H6 A 6 -0.241 -4.530 17.731 63 2H6 A 6 2H6 A 6 -0.663 -4.014 16.095 64 H2 A 6 H2 A 6 -3.232 -7.226 19.245 65 1H5* C 7 1H5* C 7 -10.534 -4.810 19.027 66 2H5* C 7 2H5* C 7 -9.137 -3.863 18.518 67 H4* C 7 H4* C 7 -9.108 -6.492 20.030 68 H3* C 7 H3* C 7 -8.123 -3.641 20.431 69 H2* C 7 1H2* C 7 -6.693 -4.512 22.128 70 2HO* C 7 2HO* C 7 -8.278 -6.254 22.789 71 H1* C 7 H1* C 7 -5.819 -6.537 20.476 72 1H4 C 7 1H4 C 7 -2.342 -1.669 17.892 73 2H4 C 7 2H4 C 7 -1.682 -1.929 19.511 74 H5 C 7 H5 C 7 -4.405 -2.756 17.180 75 H6 C 7 H6 C 7 -6.178 -4.267 17.866 76 1H5* C 8 1H5* C 8 -9.010 -4.573 24.161 77 2H5* C 8 2H5* C 8 -9.727 -3.276 25.114 78 H4* C 8 H4* C 8 -7.471 -4.248 25.852 79 H3* C 8 H3* C 8 -7.800 -1.264 25.478 80 H2* C 8 1H2* C 8 -5.676 -1.112 26.596 81 2HO* C 8 2HO* C 8 -6.183 -2.837 28.182 82 H1* C 8 H1* C 8 -4.608 -3.336 25.301 83 1H4 C 8 1H4 C 8 -3.097 1.293 21.030 84 2H4 C 8 2H4 C 8 -1.749 1.115 22.162 85 H5 C 8 H5 C 8 -5.242 0.268 21.448 86 H6 C 8 H6 C 8 -6.444 -1.310 22.894 87 1H5* U 9 1H5* U 9 -7.700 1.543 29.033 88 2H5* U 9 2H5* U 9 -7.224 1.240 27.354 89 H4* U 9 H4* U 9 -5.350 0.681 29.688 90 H3* U 9 H3* U 9 -5.884 3.238 28.178 91 H2* U 9 1H2* U 9 -3.575 3.796 28.370 92 2HO* U 9 2HO* U 9 -3.240 3.014 30.541 93 H1* U 9 H1* U 9 -2.683 1.295 27.673 94 H3 U 9 H3 U 9 -1.908 4.178 24.154 95 H5 U 9 H5 U 9 -5.725 2.649 23.507 96 H6 U 9 H6 U 9 -5.679 1.616 25.704 97 1H5* C 10 1H5* C 10 -4.017 6.151 32.591 98 2H5* C 10 2H5* C 10 -4.863 6.916 31.257 99 H4* C 10 H4* C 10 -1.966 6.764 31.778 100 H3* C 10 H3* C 10 -3.850 8.432 30.060 101 H2* C 10 1H2* C 10 -1.941 9.494 29.182 102 2HO* C 10 2HO* C 10 -0.888 9.501 31.414 103 H1* C 10 H1* C 10 -0.430 7.110 29.169 104 1H4 C 10 1H4 C 10 -3.170 6.758 23.271 105 2H4 C 10 2H4 C 10 -1.672 7.677 23.140 106 H5 C 10 H5 C 10 -4.090 6.168 25.457 107 H6 C 10 H6 C 10 -3.696 6.288 27.866 108 1H5* U 11 1H5* U 11 -2.359 11.752 31.326 109 2H5* U 11 2H5* U 11 -3.648 12.799 31.960 110 H4* U 11 H4* U 11 -2.767 13.861 29.980 111 H3* U 11 H3* U 11 -5.375 12.427 29.385 112 H2* U 11 1H2* U 11 -5.363 13.447 27.291 113 2HO* U 11 2HO* U 11 -4.612 15.552 28.401 114 H1* U 11 H1* U 11 -2.506 13.410 27.132 115 H3 U 11 H3 U 11 -3.262 10.998 23.400 116 H5 U 11 H5 U 11 -5.506 8.927 26.275 117 H6 U 11 H6 U 11 -4.743 10.533 27.972 118 1H5* A 12 1H5* A 12 -9.070 16.074 29.159 119 2H5* A 12 2H5* A 12 -9.038 14.517 28.320 120 H4* A 12 H4* A 12 -9.716 16.251 26.771 121 H3* A 12 H3* A 12 -6.932 15.160 26.308 122 H2* A 12 1H2* A 12 -6.801 16.554 24.372 123 2HO* A 12 2HO* A 12 -9.129 16.090 23.813 124 H1* A 12 H1* A 12 -7.937 18.776 25.490 125 H8 A 12 H8 A 12 -5.963 17.502 28.361 126 1H6 A 12 1H6 A 12 -1.729 19.866 27.165 127 2H6 A 12 2H6 A 12 -1.268 20.655 25.650 128 H2 A 12 H2 A 12 -4.398 20.239 22.737 129 1H5* A 13 1H5* A 13 -5.581 12.576 23.024 130 2H5* A 13 2H5* A 13 -5.201 13.600 24.431 131 H4* A 13 H4* A 13 -5.692 14.820 21.699 132 H3* A 13 H3* A 13 -3.107 13.717 22.822 133 H2* A 13 1H2* A 13 -2.006 15.426 21.550 134 2HO* A 13 2HO* A 13 -3.256 15.383 19.632 135 H1* A 13 H1* A 13 -3.776 17.386 22.304 136 H8 A 13 H8 A 13 -3.319 15.255 25.360 137 1H6 A 13 1H6 A 13 0.900 17.395 26.958 138 2H6 A 13 2H6 A 13 1.977 18.524 26.126 139 H2 A 13 H2 A 13 0.502 19.349 22.172 140 1H5* C 14 1H5* C 14 -0.163 12.457 18.866 141 2H5* C 14 2H5* C 14 0.135 12.702 20.597 142 H4* C 14 H4* C 14 0.169 14.833 18.407 143 H3* C 14 H3* C 14 2.205 13.461 20.155 144 H2* C 14 1H2* C 14 3.491 15.411 20.380 145 2HO* C 14 2HO* C 14 2.985 16.131 18.095 146 H1* C 14 H1* C 14 1.406 17.042 20.972 147 1H4 C 14 1H4 C 14 1.744 13.732 26.591 148 2H4 C 14 2H4 C 14 3.158 14.787 26.554 149 H5 C 14 H5 C 14 0.288 13.497 24.666 150 H6 C 14 H6 C 14 -0.058 14.159 22.367 151 1H5* C 15 1H5* C 15 5.048 14.143 19.020 152 2H5* C 15 2H5* C 15 6.092 12.796 18.538 153 H4* C 15 H4* C 15 6.775 13.701 20.715 154 H3* C 15 H3* C 15 5.485 10.962 20.884 155 H2* C 15 1H2* C 15 6.223 10.940 23.174 156 2HO* C 15 2HO* C 15 8.304 12.032 22.736 157 H1* C 15 H1* C 15 5.415 13.524 23.658 158 1H4 C 15 1H4 C 15 -0.060 9.932 24.025 159 2H4 C 15 2H4 C 15 0.669 9.878 25.613 160 H5 C 15 H5 C 15 1.076 10.797 22.098 161 H6 C 15 H6 C 15 3.102 11.917 21.329 162 1H5* G 16 1H5* G 16 7.951 7.185 22.212 163 2H5* G 16 2H5* G 16 6.298 7.670 21.783 164 H4* G 16 H4* G 16 7.551 8.394 24.457 165 H3* G 16 H3* G 16 6.003 5.934 23.621 166 H2* G 16 1H2* G 16 5.161 5.848 25.883 167 2HO* G 16 2HO* G 16 7.265 6.794 26.780 168 H1* G 16 H1* G 16 4.418 8.472 25.863 169 H8 G 16 H8 G 16 3.833 7.813 22.306 170 H1 G 16 H1 G 16 -0.236 4.396 25.963 171 1H2 G 16 1H2 G 16 1.886 5.376 28.492 172 2H2 G 16 2H2 G 16 0.439 4.464 28.068 173 1H5* G 17 1H5* G 17 7.270 4.693 27.110 174 2H5* G 17 2H5* G 17 8.128 3.149 27.029 175 H4* G 17 H4* G 17 6.256 3.064 28.618 176 H3* G 17 H3* G 17 5.963 1.377 26.123 177 H2* G 17 1H2* G 17 4.047 0.391 27.176 178 2HO* G 17 2HO* G 17 4.950 0.319 29.354 179 H1* G 17 H1* G 17 3.018 2.782 28.037 180 H8 G 17 H8 G 17 4.438 3.573 24.662 181 H1 G 17 H1 G 17 -1.130 0.310 24.449 182 1H2 G 17 1H2 G 17 -1.475 -0.646 26.419 183 2H2 G 17 2H2 G 17 -0.395 -0.280 27.771 184 1H5* G 18 1H5* G 18 6.060 -3.551 27.655 185 2H5* G 18 2H5* G 18 5.688 -2.721 26.133 186 H4* G 18 H4* G 18 3.764 -3.135 28.463 187 H3* G 18 H3* G 18 3.983 -4.204 25.627 188 H2* G 18 1H2* G 18 1.651 -4.723 25.826 189 2HO* G 18 2HO* G 18 1.837 -5.284 28.209 190 H1* G 18 H1* G 18 1.088 -2.257 26.938 191 H8 G 18 H8 G 18 3.500 -1.182 24.412 192 H1 G 18 H1 G 18 -2.041 -3.157 21.748 193 1H2 G 18 1H2 G 18 -3.105 -4.457 23.207 194 2H2 G 18 2H2 G 18 -2.464 -4.626 24.851 195 1H5* U 19 1H5* U 19 2.026 -7.103 27.383 196 2H5* U 19 2H5* U 19 2.524 -8.722 26.894 197 H4* U 19 H4* U 19 0.144 -8.251 26.474 198 H3* U 19 H3* U 19 1.800 -8.643 23.966 199 H2* U 19 1H2* U 19 -0.399 -8.963 22.932 200 2HO* U 19 2HO* U 19 -1.291 -9.944 25.037 201 H1* U 19 H1* U 19 -1.403 -6.735 24.174 202 H3 U 19 H3 U 19 -0.976 -5.798 19.712 203 H5 U 19 H5 U 19 2.655 -4.664 21.436 204 H6 U 19 H6 U 19 2.002 -5.804 23.503 205 1H5* G 20 1H5* G 20 -1.192 -11.650 24.423 206 2H5* G 20 2H5* G 20 -0.658 -13.212 23.805 207 H4* G 20 H4* G 20 -2.798 -12.512 22.799 208 H3* G 20 H3* G 20 -0.412 -12.570 20.932 209 H2* G 20 1H2* G 20 -2.033 -12.441 19.168 210 2HO* G 20 2HO* G 20 -3.736 -13.747 20.269 211 H1* G 20 H1* G 20 -3.357 -10.374 20.344 212 H8 G 20 H8 G 20 0.290 -9.857 21.169 213 H1 G 20 H1 G 20 -1.284 -8.275 15.113 214 1H2 G 20 1H2 G 20 -3.171 -9.318 14.575 215 2H2 G 20 2H2 G 20 -4.049 -10.230 15.811 216 1H5* A 21 1H5* A 21 -2.967 -15.279 19.409 217 2H5* A 21 2H5* A 21 -2.163 -16.660 18.669 218 H4* A 21 H4* A 21 -3.592 -15.389 17.097 219 H3* A 21 H3* A 21 -0.624 -15.361 16.504 220 H2* A 21 1H2* A 21 -1.332 -14.585 14.319 221 2HO* A 21 2HO* A 21 -3.264 -15.787 14.021 222 H1* A 21 H1* A 21 -3.014 -12.711 15.382 223 H8 A 21 H8 A 21 0.033 -12.954 17.642 224 1H6 A 21 1H6 A 21 2.541 -8.918 13.507 225 2H6 A 21 2H6 A 21 2.832 -9.665 15.078 226 H2 A 21 H2 A 21 -1.162 -10.372 11.857 227 1H5* G 22 1H5* G 22 -0.446 -18.166 12.133 228 2H5* G 22 2H5* G 22 0.167 -16.634 12.786 229 H4* G 22 H4* G 22 -2.543 -16.876 11.425 230 H3* G 22 H3* G 22 0.210 -16.450 10.316 231 H2* G 22 1H2* G 22 -0.506 -14.691 8.905 232 2HO* G 22 2HO* G 22 -2.679 -15.834 8.541 233 H1* G 22 H1* G 22 -1.922 -13.345 10.767 234 H8 G 22 H8 G 22 0.471 -14.513 13.226 235 H1 G 22 H1 G 22 3.146 -10.335 9.140 236 1H2 G 22 1H2 G 22 2.134 -10.461 7.222 237 2H2 G 22 2H2 G 22 0.632 -11.379 7.069 238 1H5* C 23 1H5* C 23 -1.203 -16.643 6.928 239 2H5* C 23 2H5* C 23 -0.461 -17.874 5.892 240 H4* C 23 H4* C 23 0.108 -15.704 5.016 241 H3* C 23 H3* C 23 2.443 -16.913 6.537 242 H2* C 23 1H2* C 23 3.754 -15.166 5.520 243 2HO* C 23 2HO* C 23 2.442 -15.140 3.461 244 H1* C 23 H1* C 23 1.955 -13.257 6.228 245 1H4 C 23 1H4 C 23 4.695 -14.333 12.034 246 2H4 C 23 2H4 C 23 5.622 -13.095 11.178 247 H5 C 23 H5 C 23 3.044 -15.703 10.855 248 H6 C 23 H6 C 23 1.789 -15.894 8.766 249 1H5* C 24 1H5* C 24 3.988 -16.465 2.820 250 2H5* C 24 2H5* C 24 5.017 -17.825 2.350 251 H4* C 24 H4* C 24 6.267 -15.727 2.295 252 H3* C 24 H3* C 24 7.098 -17.553 4.580 253 H2* C 24 1H2* C 24 8.941 -16.051 4.875 254 2HO* C 24 2HO* C 24 9.224 -15.655 2.511 255 H1* C 24 H1* C 24 7.366 -13.797 4.648 256 1H4 C 24 1H4 C 24 6.793 -16.095 10.811 257 2H4 C 24 2H4 C 24 8.180 -14.997 10.675 258 H5 C 24 H5 C 24 5.553 -16.756 8.764 259 H6 C 24 H6 C 24 5.426 -16.406 6.346 260 1H GLU 8 1H GLU 8 -10.108 9.916 11.602 261 2H GLU 8 2H GLU 8 -8.775 10.587 12.249 262 3H GLU 8 3H GLU 8 -9.842 11.524 11.407 263 HA GLU 8 HA GLU 8 -9.375 10.400 9.382 264 1HB GLU 8 1HB GLU 8 -8.009 12.372 10.119 265 2HB GLU 8 2HB GLU 8 -6.754 11.264 10.668 266 1HG GLU 8 2HG GLU 8 -6.408 12.336 8.396 267 2HG GLU 8 1HG GLU 8 -6.250 10.584 8.436 268 H SER 9 H SER 9 -7.478 9.041 8.299 269 HA SER 9 HA SER 9 -7.644 7.005 7.442 270 1HB SER 9 2HB SER 9 -9.861 5.871 8.728 271 2HB SER 9 1HB SER 9 -10.073 7.593 9.002 272 HG SER 9 HG SER 9 -9.849 7.946 6.758 273 H LYS 10 H LYS 10 -7.072 6.845 10.780 274 HA LYS 10 HA LYS 10 -5.905 4.147 10.729 275 1HB LYS 10 2HB LYS 10 -6.549 5.864 13.132 276 2HB LYS 10 1HB LYS 10 -5.358 4.578 13.015 277 1HG LYS 10 2HG LYS 10 -5.256 7.391 11.918 278 2HG LYS 10 1HG LYS 10 -4.233 6.665 13.154 279 1HD LYS 10 1HD LYS 10 -3.235 5.154 11.432 280 2HD LYS 10 2HD LYS 10 -4.181 5.971 10.178 281 1HE LYS 10 2HE LYS 10 -2.173 7.312 12.044 282 2HE LYS 10 1HE LYS 10 -1.837 6.829 10.378 283 1HZ LYS 10 1HZ LYS 10 -3.529 8.398 9.627 284 2HZ LYS 10 2HZ LYS 10 -2.428 9.186 10.539 285 3HZ LYS 10 3HZ LYS 10 -3.888 8.834 11.167 286 H GLY 11 H GLY 11 -7.350 2.530 10.507 287 1HA GLY 11 2HA GLY 11 -9.721 2.248 12.261 288 2HA GLY 11 1HA GLY 11 -8.990 0.993 11.262 289 H THR 12 H THR 12 -6.509 2.525 13.008 290 HA THR 12 HA THR 12 -5.850 0.210 14.490 291 HB THR 12 HB THR 12 -4.093 1.480 15.513 292 HG1 THR 12 HG1 THR 12 -3.977 3.741 15.182 293 1HG2 THR 12 1HG2 THR 12 -3.770 0.948 13.116 294 2HG2 THR 12 2HG2 THR 12 -2.934 2.434 13.598 295 3HG2 THR 12 3HG2 THR 12 -4.438 2.527 12.669 296 H ALA 13 H ALA 13 -5.639 -0.114 16.756 297 HA ALA 13 HA ALA 13 -7.984 0.511 18.269 298 1HB ALA 13 1HB ALA 13 -5.290 -0.578 19.176 299 2HB ALA 13 2HB ALA 13 -6.653 -1.531 18.533 300 3HB ALA 13 3HB ALA 13 -6.832 -0.675 20.068 301 H LYS 14 H LYS 14 -4.856 2.148 18.039 302 HA LYS 14 HA LYS 14 -5.065 3.851 20.354 303 1HB LYS 14 2HB LYS 14 -3.653 4.335 17.685 304 2HB LYS 14 1HB LYS 14 -3.543 5.380 19.106 305 1HG LYS 14 2HG LYS 14 -2.762 3.328 20.412 306 2HG LYS 14 1HG LYS 14 -2.559 2.511 18.855 307 1HD LYS 14 2HD LYS 14 -0.902 4.181 18.161 308 2HD LYS 14 1HD LYS 14 -1.264 5.180 19.581 309 1HE LYS 14 2HE LYS 14 -0.663 2.695 20.703 310 2HE LYS 14 1HE LYS 14 0.453 2.771 19.340 311 1HZ LYS 14 1HZ LYS 14 1.425 3.742 21.327 312 2HZ LYS 14 2HZ LYS 14 0.194 4.775 21.527 313 3HZ LYS 14 3HZ LYS 14 1.208 4.951 20.245 314 H SER 15 H SER 15 -6.057 4.509 16.977 315 HA SER 15 HA SER 15 -7.130 7.119 17.685 316 1HB SER 15 2HB SER 15 -7.465 5.447 15.181 317 2HB SER 15 1HB SER 15 -8.048 7.116 15.376 318 HG SER 15 HG SER 15 -5.353 6.207 15.595 319 H ARG 16 H ARG 16 -8.670 3.924 17.342 320 HA ARG 16 HA ARG 16 -11.382 4.891 17.900 321 1HB ARG 16 2HB ARG 16 -9.992 2.217 18.000 322 2HB ARG 16 1HB ARG 16 -11.519 2.409 18.867 323 1HG ARG 16 2HG ARG 16 -12.679 3.173 16.865 324 2HG ARG 16 1HG ARG 16 -11.183 3.091 15.914 325 1HD ARG 16 2HD ARG 16 -12.484 0.731 17.339 326 2HD ARG 16 1HD ARG 16 -12.691 1.101 15.616 327 HE ARG 16 HE ARG 16 -10.031 1.022 15.681 328 1HH1 ARG 16 1HH1 ARG 16 -12.140 -1.333 17.215 329 2HH1 ARG 16 2HH1 ARG 16 -11.007 -2.605 16.817 330 1HH2 ARG 16 1HH2 ARG 16 -8.740 -0.592 15.366 331 2HH2 ARG 16 2HH2 ARG 16 -8.953 -2.122 16.182 332 H TYR 17 H TYR 17 -8.751 3.708 20.055 333 HA TYR 17 HA TYR 17 -10.227 4.105 22.451 334 1HB TYR 17 2HB TYR 17 -8.065 2.860 22.265 335 2HB TYR 17 1HB TYR 17 -7.219 4.406 22.139 336 HD1 TYR 17 HD1 TYR 17 -9.620 2.454 24.243 337 HD2 TYR 17 HD2 TYR 17 -6.586 5.525 24.182 338 HE1 TYR 17 HE1 TYR 17 -9.739 2.630 26.731 339 HE2 TYR 17 HE2 TYR 17 -6.672 5.650 26.676 340 HH TYR 17 HH TYR 17 -7.619 4.759 28.618 341 H LYS 18 H LYS 18 -8.194 6.418 20.629 342 HA LYS 18 HA LYS 18 -8.547 8.688 22.306 343 1HB LYS 18 2HB LYS 18 -6.997 8.417 20.330 344 2HB LYS 18 1HB LYS 18 -8.386 8.696 19.269 345 1HG LYS 18 2HG LYS 18 -8.719 10.938 20.343 346 2HG LYS 18 1HG LYS 18 -7.297 10.624 21.366 347 1HD LYS 18 2HD LYS 18 -5.927 10.326 19.280 348 2HD LYS 18 1HD LYS 18 -7.350 10.776 18.314 349 1HE LYS 18 2HE LYS 18 -7.419 12.987 19.378 350 2HE LYS 18 1HE LYS 18 -6.115 12.520 20.483 351 1HZ LYS 18 1HZ LYS 18 -4.635 12.285 18.614 352 2HZ LYS 18 2HZ LYS 18 -5.247 13.797 18.624 353 3HZ LYS 18 3HZ LYS 18 -5.809 12.705 17.533 354 H ALA 19 H ALA 19 -10.696 7.550 19.657 355 HA ALA 19 HA ALA 19 -12.701 9.572 20.019 356 1HB ALA 19 1HB ALA 19 -14.150 8.131 18.755 357 2HB ALA 19 2HB ALA 19 -13.156 6.704 19.096 358 3HB ALA 19 3HB ALA 19 -12.523 8.003 18.058 359 H ARG 20 H ARG 20 -12.325 6.361 21.551 360 HA ARG 20 HA ARG 20 -14.610 6.495 23.270 361 1HB ARG 20 2HB ARG 20 -13.000 4.489 22.667 362 2HB ARG 20 1HB ARG 20 -12.078 5.044 24.072 363 1HG ARG 20 2HG ARG 20 -14.304 4.932 25.374 364 2HG ARG 20 1HG ARG 20 -14.976 4.086 23.977 365 1HD ARG 20 2HD ARG 20 -12.494 3.199 25.512 366 2HD ARG 20 1HD ARG 20 -14.130 2.644 25.888 367 HE ARG 20 HE ARG 20 -13.985 1.962 23.270 368 1HH1 ARG 20 1HH1 ARG 20 -11.695 1.320 25.841 369 2HH1 ARG 20 2HH1 ARG 20 -11.269 -0.235 25.213 370 1HH2 ARG 20 1HH2 ARG 20 -13.463 -0.076 22.552 371 2HH2 ARG 20 2HH2 ARG 20 -12.270 -1.018 23.398 372 H ARG 21 H ARG 21 -11.293 7.615 23.850 373 HA ARG 21 HA ARG 21 -11.647 8.689 26.506 374 1HB ARG 21 2HB ARG 21 -9.788 9.530 24.250 375 2HB ARG 21 1HB ARG 21 -9.743 10.246 25.846 376 1HG ARG 21 2HG ARG 21 -9.355 7.264 25.380 377 2HG ARG 21 1HG ARG 21 -8.032 8.417 25.317 378 1HD ARG 21 2HD ARG 21 -9.807 7.930 27.743 379 2HD ARG 21 1HD ARG 21 -8.227 7.204 27.468 380 HE ARG 21 HE ARG 21 -8.321 10.166 27.459 381 1HH1 ARG 21 1HH1 ARG 21 -7.211 7.283 29.319 382 2HH1 ARG 21 2HH1 ARG 21 -6.555 8.385 30.512 383 1HH2 ARG 21 1HH2 ARG 21 -7.431 11.316 29.251 384 2HH2 ARG 21 2HH2 ARG 21 -6.542 10.350 30.396 385 H ALA 22 H ALA 22 -12.018 10.345 23.320 386 HA ALA 22 HA ALA 22 -13.093 12.763 24.351 387 1HB ALA 22 1HB ALA 22 -13.564 11.408 21.678 388 2HB ALA 22 2HB ALA 22 -12.305 12.596 22.089 389 3HB ALA 22 3HB ALA 22 -14.012 13.079 22.080 390 H GLU 23 H GLU 23 -14.883 9.746 23.568 391 HA GLU 23 HA GLU 23 -17.462 10.810 24.370 392 1HB GLU 23 2HB GLU 23 -16.415 7.962 24.179 393 2HB GLU 23 1HB GLU 23 -18.071 8.359 24.625 394 1HG GLU 23 2HG GLU 23 -16.749 9.152 21.994 395 2HG GLU 23 1HG GLU 23 -17.811 7.771 22.224 396 H LEU 24 H LEU 24 -14.922 9.094 26.266 397 HA LEU 24 HA LEU 24 -16.367 9.194 28.753 398 1HB LEU 24 2HB LEU 24 -14.385 7.756 28.429 399 2HB LEU 24 1HB LEU 24 -13.369 9.184 28.244 400 HG LEU 24 HG LEU 24 -13.928 9.863 30.606 401 1HD1 LEU 24 1HD1 LEU 24 -16.067 8.642 30.902 402 2HD1 LEU 24 2HD1 LEU 24 -14.886 8.180 32.127 403 3HD1 LEU 24 3HD1 LEU 24 -15.201 7.094 30.754 404 1HD2 LEU 24 1HD2 LEU 24 -11.866 8.671 30.091 405 2HD2 LEU 24 2HD2 LEU 24 -12.697 7.110 30.299 406 3HD2 LEU 24 3HD2 LEU 24 -12.500 8.218 31.679 407 H ILE 25 H ILE 25 -14.434 11.670 27.069 408 HA ILE 25 HA ILE 25 -14.415 13.504 29.281 409 HB ILE 25 HB ILE 25 -13.978 13.855 26.334 410 1HG1 ILE 25 2HG1 ILE 25 -12.028 14.161 28.666 411 2HG1 ILE 25 1HG1 ILE 25 -12.403 12.573 28.045 412 1HG2 ILE 25 1HG2 ILE 25 -13.127 16.090 26.680 413 2HG2 ILE 25 2HG2 ILE 25 -13.477 16.030 28.417 414 3HG2 ILE 25 3HG2 ILE 25 -14.797 16.064 27.234 415 1HD1 ILE 25 1HD1 ILE 25 -11.634 13.212 25.793 416 2HD1 ILE 25 2HD1 ILE 25 -10.388 13.359 27.029 417 3HD1 ILE 25 3HD1 ILE 25 -11.214 14.817 26.406 418 H ALA 26 H ALA 26 -16.954 12.688 27.058 419 HA ALA 26 HA ALA 26 -18.761 14.798 28.048 420 1HB ALA 26 1HB ALA 26 -20.409 13.742 26.609 421 2HB ALA 26 2HB ALA 26 -19.323 12.376 26.296 422 3HB ALA 26 3HB ALA 26 -18.899 14.004 25.721 423 H GLU 27 H GLU 27 -17.628 11.894 29.405 424 HA GLU 27 HA GLU 27 -19.917 11.799 31.312 425 1HB GLU 27 2HB GLU 27 -18.675 9.410 29.923 426 2HB GLU 27 1HB GLU 27 -19.685 9.305 31.366 427 1HG GLU 27 2HG GLU 27 -21.404 10.734 29.991 428 2HG GLU 27 1HG GLU 27 -20.513 10.127 28.594 429 H ARG 28 H ARG 28 -16.757 12.455 31.290 430 HA ARG 28 HA ARG 28 -15.115 11.309 32.885 431 1HB ARG 28 2HB ARG 28 -15.838 14.206 33.516 432 2HB ARG 28 1HB ARG 28 -14.339 13.387 33.959 433 1HG ARG 28 2HG ARG 28 -13.689 13.296 31.606 434 2HG ARG 28 1HG ARG 28 -15.255 14.034 31.151 435 1HD ARG 28 2HD ARG 28 -14.780 16.070 32.331 436 2HD ARG 28 1HD ARG 28 -13.390 15.339 33.159 437 HE ARG 28 HE ARG 28 -12.999 15.306 30.311 438 1HH1 ARG 28 1HH1 ARG 28 -12.919 17.659 32.904 439 2HH1 ARG 28 2HH1 ARG 28 -11.440 18.380 32.316 440 1HH2 ARG 28 1HH2 ARG 28 -11.102 16.209 29.679 441 2HH2 ARG 28 2HH2 ARG 28 -10.447 17.578 30.538 442 H ARG 29 H ARG 29 -16.598 13.605 34.880 443 HA ARG 29 HA ARG 29 -17.661 13.672 36.957 444 1HB ARG 29 2HB ARG 29 -19.335 12.064 35.006 445 2HB ARG 29 1HB ARG 29 -19.981 13.009 36.342 446 1HG ARG 29 2HG ARG 29 -19.589 15.063 35.285 447 2HG ARG 29 1HG ARG 29 -18.256 14.465 34.313 448 1HD ARG 29 1HD ARG 29 -19.869 13.076 32.989 449 2HD ARG 29 2HD ARG 29 -21.182 13.832 33.872 450 HE ARG 29 HE ARG 29 -21.036 15.640 32.480 451 1HH1 ARG 29 1HH1 ARG 29 -17.866 14.184 32.203 452 2HH1 ARG 29 2HH1 ARG 29 -17.495 15.113 30.753 453 1HH2 ARG 29 2HH2 ARG 29 -20.468 16.775 30.693 454 2HH2 ARG 29 1HH2 ARG 29 -18.874 16.571 30.013 Start of MODEL 2 1 1H5* G 1 1H5* G 1 18.750 -15.571 13.078 2 2H5* G 1 2H5* G 1 18.347 -17.125 13.820 3 H4* G 1 H4* G 1 16.612 -15.426 14.177 4 H3* G 1 H3* G 1 16.981 -14.670 11.524 5 H2* G 1 1H2* G 1 14.372 -15.346 10.910 6 2HO* G 1 2HO* G 1 16.769 -16.860 10.511 7 H1* G 1 H1* G 1 14.780 -17.960 11.700 8 H8 G 1 H8 G 1 13.838 -15.951 14.753 9 H1 G 1 H1 G 1 8.912 -18.220 11.250 10 1H2 G 1 1H2 G 1 9.641 -18.711 9.217 11 2H2 G 1 2H2 G 1 11.355 -18.530 8.825 12 1H5* G 2 2H5* G 2 14.134 -12.318 8.868 13 2H5* G 2 1H5* G 2 14.348 -10.900 9.889 14 H4* G 2 H4* G 2 12.811 -11.761 11.544 15 H3* G 2 H3* G 2 10.867 -11.377 10.506 16 H2* G 2 1H2* G 2 10.040 -12.835 8.836 17 2HO* G 2 2HO* G 2 12.014 -12.329 7.406 18 H1* G 2 H1* G 2 11.562 -14.985 9.510 19 H8 G 2 H8 G 2 11.170 -13.523 12.860 20 H1 G 2 H1 G 2 5.596 -15.912 10.632 21 1H2 G 2 1H2 G 2 5.773 -16.194 8.441 22 2H2 G 2 2H2 G 2 7.325 -15.923 7.635 23 1H5* U 3 1H5* U 3 10.218 -11.132 6.709 24 2H5* U 3 2H5* U 3 9.520 -9.581 6.220 25 H4* U 3 H4* U 3 8.004 -11.443 5.713 26 H3* U 3 H3* U 3 7.040 -9.625 7.933 27 H2* U 3 1H2* U 3 4.943 -10.829 7.781 28 2HO* U 3 2HO* U 3 5.156 -11.141 5.372 29 H1* U 3 H1* U 3 6.155 -13.275 7.791 30 H3 U 3 H3 U 3 4.254 -12.692 11.915 31 H5 U 3 H5 U 3 8.032 -10.940 12.224 32 H6 U 3 H6 U 3 8.326 -11.205 9.820 33 1H5* U 4 1H5* U 4 3.920 -9.761 4.734 34 2H5* U 4 2H5* U 4 3.218 -8.148 4.583 35 H4* U 4 H4* U 4 1.493 -9.882 4.881 36 H3* U 4 H3* U 4 1.770 -7.935 7.184 37 H2* U 4 1H2* U 4 -0.247 -8.903 8.034 38 2HO* U 4 2HO* U 4 -1.397 -9.155 6.044 39 H1* U 4 H1* U 4 0.524 -11.491 7.507 40 H3 U 4 H3 U 4 0.545 -11.137 12.042 41 H5 U 4 H5 U 4 4.034 -9.150 10.880 42 H6 U 4 H6 U 4 3.335 -9.350 8.545 43 1H5* C 5 1H5* C 5 -2.926 -5.566 7.436 44 2H5* C 5 2H5* C 5 -1.622 -5.997 8.551 45 H4* C 5 H4* C 5 -3.942 -7.817 7.773 46 H3* C 5 H3* C 5 -3.304 -6.150 10.219 47 H2* C 5 1H2* C 5 -4.437 -7.807 11.559 48 2HO* C 5 2HO* C 5 -5.976 -8.296 9.635 49 H1* C 5 H1* C 5 -3.102 -9.892 10.441 50 1H4 C 5 1H4 C 5 1.577 -7.106 14.113 51 2H4 C 5 2H4 C 5 0.530 -8.026 15.203 52 H5 C 5 H5 C 5 1.014 -6.813 11.773 53 H6 C 5 H6 C 5 -0.610 -7.355 10.051 54 1H5* A 6 1H5* A 6 -7.130 -7.266 11.087 55 2H5* A 6 2H5* A 6 -8.123 -5.887 11.574 56 H4* A 6 H4* A 6 -8.100 -7.684 13.276 57 H3* A 6 H3* A 6 -6.826 -5.074 14.090 58 H2* A 6 1H2* A 6 -6.705 -6.003 16.308 59 2HO* A 6 2HO* A 6 -8.744 -7.104 16.340 60 H1* A 6 H1* A 6 -5.759 -8.423 15.486 61 H8 A 6 H8 A 6 -4.078 -5.944 13.204 62 1H6 A 6 1H6 A 6 -0.192 -5.176 18.089 63 2H6 A 6 2H6 A 6 -0.350 -4.825 16.362 64 H2 A 6 H2 A 6 -3.648 -7.340 19.475 65 1H5* C 7 1H5* C 7 -9.753 -3.372 18.029 66 2H5* C 7 2H5* C 7 -8.028 -3.273 17.633 67 H4* C 7 H4* C 7 -9.304 -5.466 19.331 68 H3* C 7 H3* C 7 -7.950 -2.852 19.975 69 H2* C 7 1H2* C 7 -6.824 -3.822 21.822 70 2HO* C 7 2HO* C 7 -8.534 -5.173 22.600 71 H1* C 7 H1* C 7 -6.031 -6.089 20.527 72 1H4 C 7 1H4 C 7 -1.718 -1.969 17.901 73 2H4 C 7 2H4 C 7 -1.287 -2.119 19.610 74 H5 C 7 H5 C 7 -3.799 -2.933 17.033 75 H6 C 7 H6 C 7 -5.790 -4.178 17.636 76 1H5* C 8 1H5* C 8 -9.886 -2.246 25.082 77 2H5* C 8 2H5* C 8 -8.598 -1.339 24.282 78 H4* C 8 H4* C 8 -8.284 -3.886 25.935 79 H3* C 8 H3* C 8 -7.691 -0.950 26.259 80 H2* C 8 1H2* C 8 -5.566 -1.324 27.210 81 2HO* C 8 2HO* C 8 -6.387 -3.190 28.532 82 H1* C 8 H1* C 8 -4.783 -3.382 25.603 83 1H4 C 8 1H4 C 8 -3.317 1.058 21.223 84 2H4 C 8 2H4 C 8 -1.967 0.915 22.362 85 H5 C 8 H5 C 8 -5.460 0.018 21.699 86 H6 C 8 H6 C 8 -6.636 -1.434 23.234 87 1H5* U 9 1H5* U 9 -7.599 1.547 29.732 88 2H5* U 9 2H5* U 9 -7.178 1.284 28.033 89 H4* U 9 H4* U 9 -5.244 0.840 30.353 90 H3* U 9 H3* U 9 -5.762 3.245 28.593 91 H2* U 9 1H2* U 9 -3.422 3.762 28.711 92 2HO* U 9 2HO* U 9 -3.346 2.811 31.032 93 H1* U 9 H1* U 9 -2.617 1.208 28.160 94 H3 U 9 H3 U 9 -2.106 3.977 24.475 95 H5 U 9 H5 U 9 -5.927 2.345 24.126 96 H6 U 9 H6 U 9 -5.687 1.342 26.322 97 1H5* C 10 1H5* C 10 -2.975 4.834 31.523 98 2H5* C 10 2H5* C 10 -3.764 6.251 32.230 99 H4* C 10 H4* C 10 -1.498 6.803 31.524 100 H3* C 10 H3* C 10 -3.742 8.096 29.957 101 H2* C 10 1H2* C 10 -2.112 9.389 28.818 102 2HO* C 10 2HO* C 10 -0.856 9.610 30.964 103 H1* C 10 H1* C 10 -0.213 7.351 28.650 104 1H4 C 10 1H4 C 10 -3.787 6.057 23.374 105 2H4 C 10 2H4 C 10 -2.440 7.098 22.915 106 H5 C 10 H5 C 10 -4.421 5.812 25.725 107 H6 C 10 H6 C 10 -3.620 6.141 28.011 108 1H5* U 11 1H5* U 11 -2.214 11.714 30.530 109 2H5* U 11 2H5* U 11 -3.491 12.707 31.258 110 H4* U 11 H4* U 11 -2.996 13.668 29.121 111 H3* U 11 H3* U 11 -5.517 11.993 28.949 112 H2* U 11 1H2* U 11 -5.857 12.968 26.811 113 2HO* U 11 2HO* U 11 -5.047 15.131 27.602 114 H1* U 11 H1* U 11 -3.138 12.799 26.159 115 H3 U 11 H3 U 11 -4.908 9.825 23.240 116 H5 U 11 H5 U 11 -5.923 8.177 26.945 117 H6 U 11 H6 U 11 -4.842 10.071 28.052 118 1H5* A 12 1H5* A 12 -9.352 15.724 28.675 119 2H5* A 12 2H5* A 12 -9.207 14.338 27.579 120 H4* A 12 H4* A 12 -9.842 16.338 26.343 121 H3* A 12 H3* A 12 -7.086 15.217 25.825 122 H2* A 12 1H2* A 12 -6.759 16.887 24.152 123 2HO* A 12 2HO* A 12 -9.055 16.670 23.374 124 H1* A 12 H1* A 12 -7.870 18.963 25.541 125 H8 A 12 H8 A 12 -6.002 17.139 28.201 126 1H6 A 12 1H6 A 12 -1.619 19.427 27.416 127 2H6 A 12 2H6 A 12 -1.128 20.478 26.080 128 H2 A 12 H2 A 12 -4.261 20.775 23.168 129 1H5* A 13 1H5* A 13 -5.285 13.332 22.864 130 2H5* A 13 2H5* A 13 -5.341 14.313 24.347 131 H4* A 13 H4* A 13 -5.389 15.925 21.862 132 H3* A 13 H3* A 13 -3.005 14.166 22.481 133 H2* A 13 1H2* A 13 -1.675 15.957 21.612 134 2HO* A 13 2HO* A 13 -3.013 16.427 19.762 135 H1* A 13 H1* A 13 -3.259 17.981 22.703 136 H8 A 13 H8 A 13 -2.823 15.669 25.554 137 1H6 A 13 1H6 A 13 1.615 17.444 27.059 138 2H6 A 13 2H6 A 13 2.736 18.515 26.209 139 H2 A 13 H2 A 13 1.231 19.479 22.303 140 1H5* C 14 1H5* C 14 -0.334 13.359 18.341 141 2H5* C 14 2H5* C 14 -0.128 13.484 20.095 142 H4* C 14 H4* C 14 0.233 15.760 18.093 143 H3* C 14 H3* C 14 2.115 14.050 19.738 144 H2* C 14 1H2* C 14 3.630 15.861 19.872 145 2HO* C 14 2HO* C 14 3.067 16.705 17.663 146 H1* C 14 H1* C 14 1.723 17.613 20.672 147 1H4 C 14 1H4 C 14 2.427 13.909 26.040 148 2H4 C 14 2H4 C 14 3.842 14.958 25.947 149 H5 C 14 H5 C 14 0.800 13.824 24.234 150 H6 C 14 H6 C 14 0.268 14.662 22.019 151 1H5* C 15 1H5* C 15 4.876 14.344 18.786 152 2H5* C 15 2H5* C 15 5.827 12.948 18.261 153 H4* C 15 H4* C 15 6.429 13.685 20.538 154 H3* C 15 H3* C 15 5.032 11.000 20.415 155 H2* C 15 1H2* C 15 5.635 10.779 22.741 156 2HO* C 15 2HO* C 15 7.763 11.810 22.549 157 H1* C 15 H1* C 15 4.863 13.327 23.383 158 1H4 C 15 1H4 C 15 -0.619 9.687 23.027 159 2H4 C 15 2H4 C 15 0.056 9.441 24.632 160 H5 C 15 H5 C 15 0.581 10.900 21.289 161 H6 C 15 H6 C 15 2.607 12.130 20.795 162 1H5* G 16 1H5* G 16 7.980 7.277 21.963 163 2H5* G 16 2H5* G 16 6.261 7.457 21.567 164 H4* G 16 H4* G 16 7.452 8.393 24.212 165 H3* G 16 H3* G 16 6.233 5.752 23.394 166 H2* G 16 1H2* G 16 5.373 5.554 25.628 167 2HO* G 16 2HO* G 16 7.299 6.487 26.676 168 H1* G 16 H1* G 16 4.482 8.157 25.740 169 H8 G 16 H8 G 16 3.743 7.269 22.218 170 H1 G 16 H1 G 16 -0.230 4.304 26.347 171 1H2 G 16 1H2 G 16 2.069 5.423 28.679 172 2H2 G 16 2H2 G 16 0.556 4.564 28.422 173 1H5* G 17 1H5* G 17 7.820 1.802 25.684 174 2H5* G 17 2H5* G 17 6.401 2.375 24.791 175 H4* G 17 H4* G 17 6.725 2.511 27.824 176 H3* G 17 H3* G 17 5.357 0.580 25.940 177 H2* G 17 1H2* G 17 3.621 0.257 27.553 178 2HO* G 17 2HO* G 17 5.244 0.578 29.414 179 H1* G 17 H1* G 17 3.190 2.905 27.933 180 H8 G 17 H8 G 17 4.235 3.314 24.477 181 H1 G 17 H1 G 17 -1.303 0.029 24.814 182 1H2 G 17 1H2 G 17 -1.584 -0.732 26.851 183 2H2 G 17 2H2 G 17 -0.424 -0.320 28.129 184 1H5* G 18 1H5* G 18 4.749 -1.625 28.962 185 2H5* G 18 2H5* G 18 5.421 -3.255 28.813 186 H4* G 18 H4* G 18 2.994 -3.295 29.209 187 H3* G 18 H3* G 18 3.842 -4.237 26.457 188 H2* G 18 1H2* G 18 1.566 -4.974 26.200 189 2HO* G 18 2HO* G 18 1.209 -5.786 28.332 190 H1* G 18 H1* G 18 0.494 -2.685 27.256 191 H8 G 18 H8 G 18 3.422 -1.645 25.094 192 H1 G 18 H1 G 18 -2.005 -3.101 21.891 193 1H2 G 18 1H2 G 18 -3.349 -4.234 23.288 194 2H2 G 18 2H2 G 18 -2.844 -4.445 24.976 195 1H5* U 19 1H5* U 19 2.305 -9.252 26.372 196 2H5* U 19 2H5* U 19 2.360 -7.913 25.212 197 H4* U 19 H4* U 19 -0.024 -8.543 27.009 198 H3* U 19 H3* U 19 0.659 -9.225 24.143 199 H2* U 19 1H2* U 19 -1.683 -9.037 23.595 200 2HO* U 19 2HO* U 19 -2.264 -9.790 25.922 201 H1* U 19 H1* U 19 -1.954 -6.615 24.778 202 H3 U 19 H3 U 19 -1.368 -6.180 20.147 203 H5 U 19 H5 U 19 2.215 -5.106 22.002 204 H6 U 19 H6 U 19 1.407 -6.052 24.078 205 1H5* G 20 1H5* G 20 -2.835 -11.442 24.799 206 2H5* G 20 2H5* G 20 -2.552 -13.144 24.418 207 H4* G 20 H4* G 20 -4.556 -12.298 23.299 208 H3* G 20 H3* G 20 -2.243 -13.002 21.481 209 H2* G 20 1H2* G 20 -3.796 -12.718 19.641 210 2HO* G 20 2HO* G 20 -5.668 -13.520 21.101 211 H1* G 20 H1* G 20 -4.694 -10.318 20.534 212 H8 G 20 H8 G 20 -1.190 -10.136 21.725 213 H1 G 20 H1 G 20 -1.718 -9.355 15.347 214 1H2 G 20 1H2 G 20 -3.687 -10.130 14.684 215 2H2 G 20 2H2 G 20 -4.829 -10.769 15.874 216 1H5* A 21 1H5* A 21 -5.538 -15.173 19.935 217 2H5* A 21 2H5* A 21 -5.069 -16.848 19.631 218 H4* A 21 H4* A 21 -6.076 -15.835 17.643 219 H3* A 21 H3* A 21 -3.116 -16.425 17.407 220 H2* A 21 1H2* A 21 -3.366 -15.935 15.066 221 2HO* A 21 2HO* A 21 -5.429 -16.893 14.699 222 H1* A 21 H1* A 21 -4.812 -13.658 15.495 223 H8 A 21 H8 A 21 -2.239 -13.946 18.281 224 1H6 A 21 1H6 A 21 1.566 -11.152 14.154 225 2H6 A 21 2H6 A 21 1.428 -11.653 15.836 226 H2 A 21 H2 A 21 -2.047 -12.331 12.048 227 1H5* G 22 1H5* G 22 -3.152 -20.109 13.535 228 2H5* G 22 2H5* G 22 -2.092 -18.744 13.932 229 H4* G 22 H4* G 22 -4.486 -18.615 12.044 230 H3* G 22 H3* G 22 -1.509 -18.928 11.660 231 H2* G 22 1H2* G 22 -1.508 -17.459 9.806 232 2HO* G 22 2HO* G 22 -3.742 -18.324 9.125 233 H1* G 22 H1* G 22 -3.059 -15.532 10.942 234 H8 G 22 H8 G 22 -1.444 -16.433 14.063 235 H1 G 22 H1 G 22 2.680 -13.582 10.023 236 1H2 G 22 1H2 G 22 1.948 -13.828 7.946 237 2H2 G 22 2H2 G 22 0.384 -14.586 7.655 238 1H5* C 23 1H5* C 23 -1.925 -19.606 7.952 239 2H5* C 23 2H5* C 23 -1.327 -21.187 7.456 240 H4* C 23 H4* C 23 -0.056 -19.450 6.321 241 H3* C 23 H3* C 23 1.574 -20.792 8.505 242 H2* C 23 1H2* C 23 3.376 -19.395 7.950 243 2HO* C 23 2HO* C 23 2.881 -19.659 5.561 244 H1* C 23 H1* C 23 1.897 -17.111 7.456 245 1H4 C 23 1H4 C 23 3.191 -17.140 13.898 246 2H4 C 23 2H4 C 23 4.497 -16.303 13.044 247 H5 C 23 H5 C 23 1.486 -18.385 12.654 248 H6 C 23 H6 C 23 0.642 -18.868 10.409 249 1H5* C 24 1H5* C 24 3.598 -24.747 7.812 250 2H5* C 24 2H5* C 24 3.775 -23.818 9.293 251 H4* C 24 H4* C 24 4.674 -23.061 6.486 252 H3* C 24 H3* C 24 5.981 -23.405 9.208 253 H2* C 24 1H2* C 24 7.731 -21.975 8.479 254 2HO* C 24 2HO* C 24 7.728 -22.858 6.227 255 H1* C 24 H1* C 24 6.026 -20.141 7.311 256 1H4 C 24 1H4 C 24 5.701 -18.831 13.756 257 2H4 C 24 2H4 C 24 7.231 -18.156 13.190 258 H5 C 24 H5 C 24 4.301 -20.210 12.330 259 H6 C 24 H6 C 24 4.119 -21.224 10.143 260 1H GLU 8 1H GLU 8 -3.092 6.570 4.887 261 2H GLU 8 2H GLU 8 -3.254 8.183 4.615 262 3H GLU 8 3H GLU 8 -4.388 7.370 5.486 263 HA GLU 8 HA GLU 8 -1.582 7.734 6.314 264 1HB GLU 8 2HB GLU 8 -4.086 9.245 7.175 265 2HB GLU 8 1HB GLU 8 -2.639 9.139 8.168 266 1HG GLU 8 2HG GLU 8 -2.374 11.164 7.104 267 2HG GLU 8 1HG GLU 8 -1.306 10.084 6.219 268 H SER 9 H SER 9 -1.025 6.891 8.339 269 HA SER 9 HA SER 9 -2.143 4.352 8.925 270 1HB SER 9 2HB SER 9 -0.214 6.009 10.592 271 2HB SER 9 1HB SER 9 -0.428 4.252 10.658 272 HG SER 9 HG SER 9 0.323 4.131 8.501 273 H LYS 10 H LYS 10 -3.361 7.266 10.022 274 HA LYS 10 HA LYS 10 -3.881 6.853 12.808 275 1HB LYS 10 2HB LYS 10 -5.152 8.747 10.793 276 2HB LYS 10 1HB LYS 10 -5.329 8.880 12.539 277 1HG LYS 10 2HG LYS 10 -2.678 9.124 11.055 278 2HG LYS 10 1HG LYS 10 -3.680 10.452 11.636 279 1HD LYS 10 2HD LYS 10 -3.437 9.589 13.981 280 2HD LYS 10 1HD LYS 10 -2.314 8.352 13.375 281 1HE LYS 10 2HE LYS 10 -0.822 10.121 12.496 282 2HE LYS 10 1HE LYS 10 -1.944 11.364 13.065 283 1HZ LYS 10 1HZ LYS 10 -0.134 11.022 14.648 284 2HZ LYS 10 2HZ LYS 10 -0.506 9.443 14.821 285 3HZ LYS 10 3HZ LYS 10 -1.545 10.593 15.343 286 H GLY 11 H GLY 11 -4.926 4.634 11.225 287 1HA GLY 11 2HA GLY 11 -7.794 4.526 12.108 288 2HA GLY 11 1HA GLY 11 -7.016 3.405 10.999 289 H THR 12 H THR 12 -4.950 4.116 13.621 290 HA THR 12 HA THR 12 -4.793 1.430 14.495 291 HB THR 12 HB THR 12 -3.368 2.318 16.326 292 HG1 THR 12 HG1 THR 12 -2.976 4.628 16.193 293 1HG2 THR 12 1HG2 THR 12 -2.426 2.040 14.011 294 2HG2 THR 12 2HG2 THR 12 -1.605 3.250 15.015 295 3HG2 THR 12 3HG2 THR 12 -2.727 3.774 13.751 296 H ALA 13 H ALA 13 -5.040 0.537 16.638 297 HA ALA 13 HA ALA 13 -7.515 1.008 17.987 298 1HB ALA 13 1HB ALA 13 -4.971 -0.336 18.997 299 2HB ALA 13 2HB ALA 13 -6.262 -1.121 18.056 300 3HB ALA 13 3HB ALA 13 -6.607 -0.505 19.679 301 H LYS 14 H LYS 14 -4.328 2.501 18.386 302 HA LYS 14 HA LYS 14 -4.868 3.971 20.824 303 1HB LYS 14 2HB LYS 14 -3.001 4.649 18.503 304 2HB LYS 14 1HB LYS 14 -3.101 5.533 20.027 305 1HG LYS 14 2HG LYS 14 -2.510 3.416 21.243 306 2HG LYS 14 1HG LYS 14 -2.224 2.640 19.676 307 1HD LYS 14 2HD LYS 14 -0.436 4.257 19.173 308 2HD LYS 14 1HD LYS 14 -0.807 5.164 20.661 309 1HE LYS 14 2HE LYS 14 -0.317 3.146 22.009 310 2HE LYS 14 1HE LYS 14 0.133 2.264 20.546 311 1HZ LYS 14 1HZ LYS 14 2.043 3.182 21.750 312 2HZ LYS 14 2HZ LYS 14 1.496 4.702 21.570 313 3HZ LYS 14 3HZ LYS 14 1.961 3.845 20.246 314 H SER 15 H SER 15 -5.226 4.903 17.407 315 HA SER 15 HA SER 15 -6.404 7.470 17.846 316 1HB SER 15 2HB SER 15 -6.887 5.582 15.505 317 2HB SER 15 1HB SER 15 -7.193 7.325 15.542 318 HG SER 15 HG SER 15 -4.695 5.967 15.702 319 H ARG 16 H ARG 16 -7.902 4.273 17.518 320 HA ARG 16 HA ARG 16 -10.650 5.094 17.858 321 1HB ARG 16 2HB ARG 16 -9.572 2.897 16.958 322 2HB ARG 16 1HB ARG 16 -9.532 2.378 18.643 323 1HG ARG 16 2HG ARG 16 -12.037 2.786 18.746 324 2HG ARG 16 1HG ARG 16 -11.994 3.188 17.024 325 1HD ARG 16 2HD ARG 16 -11.319 0.524 18.322 326 2HD ARG 16 1HD ARG 16 -12.706 0.885 17.281 327 HE ARG 16 HE ARG 16 -10.403 1.472 15.761 328 1HH1 ARG 16 2HH1 ARG 16 -11.879 -1.423 17.039 329 2HH1 ARG 16 1HH1 ARG 16 -10.985 -2.444 15.925 330 1HH2 ARG 16 1HH2 ARG 16 -9.161 0.106 14.551 331 2HH2 ARG 16 2HH2 ARG 16 -9.282 -1.615 14.830 332 H TYR 17 H TYR 17 -8.170 4.143 20.243 333 HA TYR 17 HA TYR 17 -9.971 4.244 22.510 334 1HB TYR 17 2HB TYR 17 -7.799 2.992 22.432 335 2HB TYR 17 1HB TYR 17 -6.958 4.538 22.541 336 HD1 TYR 17 HD1 TYR 17 -6.609 5.522 24.694 337 HD2 TYR 17 HD2 TYR 17 -9.523 2.376 24.235 338 HE1 TYR 17 HE1 TYR 17 -6.906 5.440 27.164 339 HE2 TYR 17 HE2 TYR 17 -9.846 2.323 26.707 340 HH TYR 17 HH TYR 17 -7.966 4.421 28.909 341 H LYS 18 H LYS 18 -7.751 6.670 21.093 342 HA LYS 18 HA LYS 18 -8.260 8.843 22.846 343 1HB LYS 18 2HB LYS 18 -6.551 8.960 21.157 344 2HB LYS 18 1HB LYS 18 -7.726 8.758 19.855 345 1HG LYS 18 2HG LYS 18 -8.739 10.929 20.361 346 2HG LYS 18 1HG LYS 18 -7.632 11.151 21.734 347 1HD LYS 18 2HD LYS 18 -5.754 11.453 20.312 348 2HD LYS 18 1HD LYS 18 -6.550 10.667 18.943 349 1HE LYS 18 2HE LYS 18 -6.430 13.041 18.520 350 2HE LYS 18 1HE LYS 18 -8.113 12.530 18.690 351 1HZ LYS 18 1HZ LYS 18 -6.506 13.909 20.767 352 2HZ LYS 18 2HZ LYS 18 -8.046 13.405 21.002 353 3HZ LYS 18 3HZ LYS 18 -7.720 14.573 19.903 354 H ALA 19 H ALA 19 -10.186 7.891 19.977 355 HA ALA 19 HA ALA 19 -12.268 9.808 20.305 356 1HB ALA 19 1HB ALA 19 -13.596 8.297 18.900 357 2HB ALA 19 2HB ALA 19 -12.437 6.982 19.168 358 3HB ALA 19 3HB ALA 19 -11.943 8.440 18.277 359 H ARG 20 H ARG 20 -12.039 6.498 21.666 360 HA ARG 20 HA ARG 20 -14.523 6.638 23.149 361 1HB ARG 20 2HB ARG 20 -12.102 4.817 23.362 362 2HB ARG 20 1HB ARG 20 -13.547 4.628 24.364 363 1HG ARG 20 2HG ARG 20 -14.976 4.357 22.420 364 2HG ARG 20 1HG ARG 20 -13.645 4.670 21.306 365 1HD ARG 20 2HD ARG 20 -13.724 2.350 23.266 366 2HD ARG 20 1HD ARG 20 -14.257 2.255 21.577 367 HE ARG 20 HE ARG 20 -11.688 3.274 21.406 368 1HH1 ARG 20 1HH1 ARG 20 -13.112 0.324 22.594 369 2HH1 ARG 20 2HH1 ARG 20 -11.694 -0.646 22.292 370 1HH2 ARG 20 2HH2 ARG 20 -9.785 1.994 21.142 371 2HH2 ARG 20 1HH2 ARG 20 -9.872 0.298 21.532 372 H ARG 21 H ARG 21 -11.257 7.584 24.106 373 HA ARG 21 HA ARG 21 -11.857 8.275 26.860 374 1HB ARG 21 2HB ARG 21 -9.808 9.301 24.865 375 2HB ARG 21 1HB ARG 21 -9.926 9.966 26.478 376 1HG ARG 21 2HG ARG 21 -9.552 6.981 25.994 377 2HG ARG 21 1HG ARG 21 -8.198 8.098 26.027 378 1HD ARG 21 2HD ARG 21 -10.134 7.651 28.330 379 2HD ARG 21 1HD ARG 21 -8.531 6.932 28.172 380 HE ARG 21 HE ARG 21 -8.897 9.915 28.292 381 1HH1 ARG 21 1HH1 ARG 21 -7.203 7.067 29.703 382 2HH1 ARG 21 2HH1 ARG 21 -6.341 8.191 30.739 383 1HH2 ARG 21 1HH2 ARG 21 -7.577 11.094 29.714 384 2HH2 ARG 21 2HH2 ARG 21 -6.492 10.125 30.717 385 H ALA 22 H ALA 22 -12.052 10.245 23.866 386 HA ALA 22 HA ALA 22 -13.129 12.575 25.106 387 1HB ALA 22 1HB ALA 22 -13.586 11.567 22.269 388 2HB ALA 22 2HB ALA 22 -12.186 12.514 22.824 389 3HB ALA 22 3HB ALA 22 -13.812 13.224 22.858 390 H GLU 23 H GLU 23 -14.842 9.681 23.865 391 HA GLU 23 HA GLU 23 -17.504 10.588 24.569 392 1HB GLU 23 2HB GLU 23 -16.343 7.797 24.232 393 2HB GLU 23 1HB GLU 23 -18.045 8.112 24.542 394 1HG GLU 23 2HG GLU 23 -16.526 9.199 22.131 395 2HG GLU 23 1HG GLU 23 -17.462 7.713 22.135 396 H LEU 24 H LEU 24 -15.141 8.596 26.415 397 HA LEU 24 HA LEU 24 -16.712 8.158 28.715 398 1HB LEU 24 2HB LEU 24 -14.624 6.974 28.157 399 2HB LEU 24 1HB LEU 24 -13.701 8.452 28.418 400 HG LEU 24 HG LEU 24 -14.313 8.417 30.831 401 1HD1 LEU 24 1HD1 LEU 24 -15.583 5.723 30.152 402 2HD1 LEU 24 2HD1 LEU 24 -16.436 7.164 30.752 403 3HD1 LEU 24 3HD1 LEU 24 -15.274 6.338 31.792 404 1HD2 LEU 24 1HD2 LEU 24 -12.883 6.513 31.424 405 2HD2 LEU 24 2HD2 LEU 24 -12.227 7.389 30.033 406 3HD2 LEU 24 3HD2 LEU 24 -13.069 5.843 29.787 407 H ILE 25 H ILE 25 -14.795 11.003 27.880 408 HA ILE 25 HA ILE 25 -15.001 12.392 30.387 409 HB ILE 25 HB ILE 25 -14.447 13.233 27.540 410 1HG1 ILE 25 2HG1 ILE 25 -12.682 13.313 30.031 411 2HG1 ILE 25 1HG1 ILE 25 -12.824 11.874 29.039 412 1HG2 ILE 25 1HG2 ILE 25 -13.735 15.471 28.368 413 2HG2 ILE 25 2HG2 ILE 25 -14.436 15.095 29.956 414 3HG2 ILE 25 3HG2 ILE 25 -15.467 15.237 28.509 415 1HD1 ILE 25 1HD1 ILE 25 -12.017 13.160 27.052 416 2HD1 ILE 25 2HD1 ILE 25 -10.849 13.008 28.375 417 3HD1 ILE 25 3HD1 ILE 25 -11.703 14.541 28.130 418 H ALA 26 H ALA 26 -17.529 11.781 28.077 419 HA ALA 26 HA ALA 26 -19.277 13.886 29.206 420 1HB ALA 26 1HB ALA 26 -20.955 12.983 27.712 421 2HB ALA 26 2HB ALA 26 -19.938 11.580 27.337 422 3HB ALA 26 3HB ALA 26 -19.438 13.209 26.818 423 H GLU 27 H GLU 27 -18.406 10.604 29.966 424 HA GLU 27 HA GLU 27 -20.852 10.102 31.604 425 1HB GLU 27 2HB GLU 27 -18.516 8.300 30.863 426 2HB GLU 27 1HB GLU 27 -19.921 7.810 31.797 427 1HG GLU 27 2HG GLU 27 -19.941 8.741 28.893 428 2HG GLU 27 1HG GLU 27 -20.067 7.080 29.454 429 H ARG 28 H ARG 28 -17.363 10.452 31.962 430 HA ARG 28 HA ARG 28 -15.957 10.862 33.713 431 1HB ARG 28 2HB ARG 28 -18.372 12.285 34.888 432 2HB ARG 28 1HB ARG 28 -16.670 12.583 35.273 433 1HG ARG 28 2HG ARG 28 -16.264 13.179 32.872 434 2HG ARG 28 1HG ARG 28 -18.007 13.020 32.574 435 1HD ARG 28 2HD ARG 28 -18.454 14.797 34.235 436 2HD ARG 28 1HD ARG 28 -16.701 14.989 34.482 437 HE ARG 28 HE ARG 28 -17.255 15.150 31.691 438 1HH1 ARG 28 1HH2 ARG 28 -17.806 17.155 34.511 439 2HH1 ARG 28 2HH2 ARG 28 -17.836 18.624 33.567 440 1HH2 ARG 28 1HH1 ARG 28 -17.304 17.015 30.564 441 2HH2 ARG 28 2HH1 ARG 28 -17.557 18.540 31.375 442 H ARG 29 H ARG 29 -17.474 8.378 33.954 443 HA ARG 29 HA ARG 29 -17.910 7.593 36.686 444 1HB ARG 29 2HB ARG 29 -17.080 5.956 34.252 445 2HB ARG 29 1HB ARG 29 -17.531 5.271 35.816 446 1HG ARG 29 2HG ARG 29 -19.790 6.316 35.637 447 2HG ARG 29 1HG ARG 29 -19.344 6.994 34.066 448 1HD ARG 29 2HD ARG 29 -20.648 5.020 33.677 449 2HD ARG 29 1HD ARG 29 -18.977 4.697 33.184 450 HE ARG 29 HE ARG 29 -19.446 3.870 35.921 451 1HH1 ARG 29 1HH1 ARG 29 -20.081 2.772 32.662 452 2HH1 ARG 29 2HH1 ARG 29 -20.154 1.098 33.153 453 1HH2 ARG 29 1HH2 ARG 29 -19.545 1.745 36.474 454 2HH2 ARG 29 2HH2 ARG 29 -19.863 0.543 35.252 Start of MODEL 3 1 1H5* G 1 2H5* G 1 17.675 -1.861 16.864 2 2H5* G 1 1H5* G 1 16.908 -3.361 17.395 3 H4* G 1 H4* G 1 19.051 -3.223 15.224 4 H3* G 1 H3* G 1 17.337 -2.054 14.167 5 H2* G 1 1H2* G 1 16.294 -4.260 12.902 6 2HO* G 1 2HO* G 1 18.258 -4.336 11.780 7 H1* G 1 H1* G 1 18.465 -5.847 13.749 8 H8 G 1 H8 G 1 15.935 -6.307 16.391 9 H1 G 1 H1 G 1 14.333 -9.323 10.911 10 1H2 G 1 1H2 G 1 15.505 -8.448 9.248 11 2H2 G 1 2H2 G 1 16.756 -7.241 9.579 12 1H5* G 2 1H5* G 2 16.278 -1.823 12.144 13 2H5* G 2 2H5* G 2 14.979 -0.681 11.786 14 H4* G 2 H4* G 2 15.696 -1.974 9.807 15 H3* G 2 H3* G 2 12.869 -2.461 10.767 16 H2* G 2 1H2* G 2 12.568 -3.783 8.767 17 2HO* G 2 2HO* G 2 14.113 -2.264 7.526 18 H1* G 2 H1* G 2 14.867 -5.190 9.079 19 H8 G 2 H8 G 2 13.841 -4.701 12.632 20 H1 G 2 H1 G 2 10.089 -8.888 9.468 21 1H2 G 2 1H2 G 2 10.398 -8.609 7.289 22 2H2 G 2 2H2 G 2 11.643 -7.492 6.708 23 1H5* U 3 2H5* U 3 12.023 -1.936 6.876 24 2H5* U 3 1H5* U 3 10.675 -0.815 6.642 25 H4* U 3 H4* U 3 10.192 -3.030 5.696 26 H3* U 3 H3* U 3 8.518 -2.305 8.113 27 H2* U 3 1H2* U 3 7.196 -4.266 7.560 28 2HO* U 3 2HO* U 3 7.631 -3.921 5.141 29 H1* U 3 H1* U 3 9.395 -5.854 7.263 30 H3 U 3 H3 U 3 7.405 -6.978 11.230 31 H5 U 3 H5 U 3 9.965 -3.815 12.179 32 H6 U 3 H6 U 3 10.366 -3.456 9.803 33 1H5* U 4 1H5* U 4 5.770 -3.348 4.819 34 2H5* U 4 2H5* U 4 4.442 -2.182 4.825 35 H4* U 4 H4* U 4 3.608 -4.487 4.787 36 H3* U 4 H3* U 4 3.065 -2.989 7.363 37 H2* U 4 1H2* U 4 1.633 -4.819 7.939 38 2HO* U 4 2HO* U 4 0.678 -5.187 5.862 39 H1* U 4 H1* U 4 3.399 -6.745 7.057 40 H3 U 4 H3 U 4 3.240 -7.168 11.585 41 H5 U 4 H5 U 4 5.653 -3.805 10.987 42 H6 U 4 H6 U 4 5.116 -3.883 8.600 43 1H5* C 5 1H5* C 5 -2.149 -2.770 7.658 44 2H5* C 5 2H5* C 5 -0.786 -2.901 8.780 45 H4* C 5 H4* C 5 -2.198 -5.276 7.488 46 H3* C 5 H3* C 5 -2.412 -3.955 10.204 47 H2* C 5 1H2* C 5 -2.914 -6.125 11.133 48 2HO* C 5 2HO* C 5 -4.085 -6.794 9.063 49 H1* C 5 H1* C 5 -0.844 -7.354 9.853 50 1H4 C 5 1H4 C 5 2.488 -4.145 14.456 51 2H4 C 5 2H4 C 5 1.823 -5.589 15.224 52 H5 C 5 H5 C 5 1.831 -3.453 12.237 53 H6 C 5 H6 C 5 0.517 -4.059 10.292 54 1H5* A 6 1H5* A 6 -5.875 -6.347 10.247 55 2H5* A 6 2H5* A 6 -7.245 -5.393 10.834 56 H4* A 6 H4* A 6 -6.924 -7.377 12.222 57 H3* A 6 H3* A 6 -6.178 -4.785 13.600 58 H2* A 6 1H2* A 6 -6.005 -6.086 15.622 59 2HO* A 6 2HO* A 6 -7.778 -7.548 15.252 60 H1* A 6 H1* A 6 -4.499 -8.020 14.452 61 H8 A 6 H8 A 6 -3.529 -4.749 12.779 62 1H6 A 6 1H6 A 6 0.198 -4.150 17.794 63 2H6 A 6 2H6 A 6 -0.102 -3.494 16.184 64 H2 A 6 H2 A 6 -2.640 -7.298 18.621 65 1H5* C 7 1H5* C 7 -9.603 -4.505 17.641 66 2H5* C 7 2H5* C 7 -8.005 -3.807 17.339 67 H4* C 7 H4* C 7 -8.519 -6.538 18.601 68 H3* C 7 H3* C 7 -7.937 -3.770 19.626 69 H2* C 7 1H2* C 7 -6.406 -4.549 21.237 70 2HO* C 7 2HO* C 7 -7.607 -6.437 21.891 71 H1* C 7 H1* C 7 -5.109 -6.343 19.638 72 1H4 C 7 1H4 C 7 -2.190 -1.083 17.255 73 2H4 C 7 2H4 C 7 -1.553 -1.311 18.892 74 H5 C 7 H5 C 7 -4.082 -2.364 16.454 75 H6 C 7 H6 C 7 -5.655 -4.109 17.027 76 1H5* C 8 2H5* C 8 -7.835 -4.532 24.796 77 2H5* C 8 1H5* C 8 -9.385 -3.714 24.565 78 H4* C 8 H4* C 8 -8.241 -1.962 23.224 79 H3* C 8 H3* C 8 -7.466 -0.713 24.907 80 H2* C 8 1H2* C 8 -5.523 -1.313 26.111 81 2HO* C 8 2HO* C 8 -6.538 -3.277 27.072 82 H1* C 8 H1* C 8 -4.584 -3.144 24.322 83 1H4 C 8 1H4 C 8 -2.951 2.474 21.479 84 2H4 C 8 2H4 C 8 -1.592 1.917 22.461 85 H5 C 8 H5 C 8 -4.961 1.132 21.220 86 H6 C 8 H6 C 8 -6.236 -0.657 22.263 87 1H5* U 9 1H5* U 9 -7.630 1.272 28.876 88 2H5* U 9 2H5* U 9 -7.183 1.442 27.173 89 H4* U 9 H4* U 9 -5.248 0.441 29.306 90 H3* U 9 H3* U 9 -5.960 3.190 28.290 91 H2* U 9 1H2* U 9 -3.713 3.875 28.422 92 2HO* U 9 2HO* U 9 -3.255 2.807 30.479 93 H1* U 9 H1* U 9 -2.657 1.520 27.434 94 H3 U 9 H3 U 9 -1.863 4.692 24.231 95 H5 U 9 H5 U 9 -5.619 3.133 23.346 96 H6 U 9 H6 U 9 -5.648 1.996 25.491 97 1H5* C 10 1H5* C 10 -4.981 6.696 31.716 98 2H5* C 10 2H5* C 10 -5.254 6.648 29.965 99 H4* C 10 H4* C 10 -2.537 6.508 31.323 100 H3* C 10 H3* C 10 -4.017 8.654 29.762 101 H2* C 10 1H2* C 10 -1.924 9.491 29.104 102 2HO* C 10 2HO* C 10 -1.063 9.104 31.389 103 H1* C 10 H1* C 10 -0.726 6.923 28.968 104 1H4 C 10 1H4 C 10 -2.696 7.957 22.834 105 2H4 C 10 2H4 C 10 -1.148 8.776 23.008 106 H5 C 10 H5 C 10 -3.823 6.952 24.694 107 H6 C 10 H6 C 10 -3.765 6.606 27.116 108 1H5* U 11 1H5* U 11 -2.551 11.676 31.082 109 2H5* U 11 2H5* U 11 -3.803 12.724 31.774 110 H4* U 11 H4* U 11 -3.129 13.808 29.788 111 H3* U 11 H3* U 11 -5.583 12.163 29.103 112 H2* U 11 1H2* U 11 -5.603 13.296 27.050 113 2HO* U 11 2HO* U 11 -5.136 15.412 28.133 114 H1* U 11 H1* U 11 -2.752 13.455 26.988 115 H3 U 11 H3 U 11 -3.157 11.194 23.127 116 H5 U 11 H5 U 11 -5.790 9.136 25.658 117 H6 U 11 H6 U 11 -5.030 10.518 27.531 118 1H5* A 12 1H5* A 12 -9.266 16.181 28.833 119 2H5* A 12 2H5* A 12 -9.301 14.710 27.847 120 H4* A 12 H4* A 12 -9.653 16.655 26.432 121 H3* A 12 H3* A 12 -6.984 15.270 26.074 122 H2* A 12 1H2* A 12 -6.569 16.742 24.247 123 2HO* A 12 2HO* A 12 -8.843 16.562 23.448 124 H1* A 12 H1* A 12 -7.670 18.996 25.425 125 H8 A 12 H8 A 12 -5.731 17.622 28.240 126 1H6 A 12 1H6 A 12 -1.344 19.682 26.992 127 2H6 A 12 2H6 A 12 -0.850 20.437 25.471 128 H2 A 12 H2 A 12 -4.033 20.253 22.600 129 1H5* A 13 1H5* A 13 -5.559 12.867 22.846 130 2H5* A 13 2H5* A 13 -5.259 13.885 24.270 131 H4* A 13 H4* A 13 -5.409 15.167 21.536 132 H3* A 13 H3* A 13 -3.060 13.681 22.723 133 H2* A 13 1H2* A 13 -1.656 15.241 21.581 134 2HO* A 13 2HO* A 13 -2.880 15.364 19.600 135 H1* A 13 H1* A 13 -3.213 17.417 22.251 136 H8 A 13 H8 A 13 -3.181 15.430 25.401 137 1H6 A 13 1H6 A 13 1.176 17.207 27.119 138 2H6 A 13 2H6 A 13 2.429 18.113 26.262 139 H2 A 13 H2 A 13 1.347 18.657 22.144 140 1H5* C 14 1H5* C 14 -0.004 12.033 19.057 141 2H5* C 14 2H5* C 14 0.106 12.464 20.771 142 H4* C 14 H4* C 14 0.508 14.390 18.430 143 H3* C 14 H3* C 14 2.366 12.951 20.330 144 H2* C 14 1H2* C 14 3.842 14.794 20.344 145 2HO* C 14 2HO* C 14 3.354 15.340 18.007 146 H1* C 14 H1* C 14 1.895 16.630 20.802 147 1H4 C 14 1H4 C 14 2.130 13.767 26.678 148 2H4 C 14 2H4 C 14 3.620 14.698 26.524 149 H5 C 14 H5 C 14 0.598 13.507 24.806 150 H6 C 14 H6 C 14 0.255 14.000 22.470 151 1H5* C 15 1H5* C 15 5.382 13.519 18.937 152 2H5* C 15 2H5* C 15 6.361 12.090 18.564 153 H4* C 15 H4* C 15 7.251 13.287 20.514 154 H3* C 15 H3* C 15 5.972 10.627 21.211 155 H2* C 15 1H2* C 15 6.909 10.949 23.412 156 2HO* C 15 2HO* C 15 8.935 11.960 22.616 157 H1* C 15 H1* C 15 6.108 13.566 23.573 158 1H4 C 15 1H4 C 15 0.862 9.728 24.824 159 2H4 C 15 2H4 C 15 1.702 10.008 26.315 160 H5 C 15 H5 C 15 1.783 10.499 22.684 161 H6 C 15 H6 C 15 3.652 11.666 21.647 162 1H5* G 16 1H5* G 16 8.231 6.940 22.823 163 2H5* G 16 2H5* G 16 6.608 7.453 22.317 164 H4* G 16 H4* G 16 7.862 8.360 24.938 165 H3* G 16 H3* G 16 6.201 5.919 24.282 166 H2* G 16 1H2* G 16 5.216 6.096 26.471 167 2HO* G 16 2HO* G 16 7.330 7.020 27.393 168 H1* G 16 H1* G 16 4.624 8.736 26.183 169 H8 G 16 H8 G 16 4.145 8.087 22.682 170 H1 G 16 H1 G 16 -0.184 4.766 26.129 171 1H2 G 16 1H2 G 16 1.946 5.524 28.727 172 2H2 G 16 2H2 G 16 0.464 4.701 28.246 173 1H5* G 17 1H5* G 17 6.891 4.856 28.016 174 2H5* G 17 2H5* G 17 7.830 3.358 28.068 175 H4* G 17 H4* G 17 5.864 3.124 29.458 176 H3* G 17 H3* G 17 5.751 1.523 26.892 177 H2* G 17 1H2* G 17 3.787 0.480 27.744 178 2HO* G 17 2HO* G 17 4.434 0.272 29.949 179 H1* G 17 H1* G 17 2.639 2.815 28.560 180 H8 G 17 H8 G 17 4.462 3.793 25.440 181 H1 G 17 H1 G 17 -1.035 0.587 24.363 182 1H2 G 17 1H2 G 17 -1.566 -0.553 26.166 183 2H2 G 17 2H2 G 17 -0.643 -0.324 27.654 184 1H5* G 18 1H5* G 18 6.398 -3.033 26.759 185 2H5* G 18 2H5* G 18 5.992 -2.182 25.266 186 H4* G 18 H4* G 18 4.129 -2.490 27.667 187 H3* G 18 H3* G 18 4.216 -3.754 24.916 188 H2* G 18 1H2* G 18 1.848 -4.112 25.206 189 2HO* G 18 2HO* G 18 2.203 -4.497 27.642 190 H1* G 18 H1* G 18 1.452 -1.572 26.244 191 H8 G 18 H8 G 18 3.690 -0.485 23.655 192 H1 G 18 H1 G 18 -1.842 -2.615 21.109 193 1H2 G 18 1H2 G 18 -2.801 -4.015 22.542 194 2H2 G 18 2H2 G 18 -2.125 -4.178 24.176 195 1H5* U 19 1H5* U 19 1.924 -6.494 27.131 196 2H5* U 19 2H5* U 19 2.510 -8.140 26.852 197 H4* U 19 H4* U 19 0.116 -7.991 26.428 198 H3* U 19 H3* U 19 1.787 -8.397 23.932 199 H2* U 19 1H2* U 19 -0.322 -8.823 22.812 200 2HO* U 19 2HO* U 19 -1.232 -9.816 24.924 201 H1* U 19 H1* U 19 -1.525 -6.629 23.902 202 H3 U 19 H3 U 19 -0.728 -5.558 19.551 203 H5 U 19 H5 U 19 2.765 -4.489 21.574 204 H6 U 19 H6 U 19 1.961 -5.693 23.539 205 1H5* G 20 1H5* G 20 -1.090 -11.506 23.780 206 2H5* G 20 2H5* G 20 -0.282 -13.033 23.403 207 H4* G 20 H4* G 20 -2.132 -12.605 21.853 208 H3* G 20 H3* G 20 0.642 -12.478 20.648 209 H2* G 20 1H2* G 20 -0.422 -12.334 18.506 210 2HO* G 20 2HO* G 20 -2.128 -13.889 18.940 211 H1* G 20 H1* G 20 -2.344 -10.542 19.316 212 H8 G 20 H8 G 20 0.893 -9.570 21.012 213 H1 G 20 H1 G 20 0.311 -7.538 14.910 214 1H2 G 20 1H2 G 20 -1.304 -8.694 13.918 215 2H2 G 20 2H2 G 20 -2.231 -9.875 14.851 216 1H5* A 21 1H5* A 21 1.393 -16.080 17.333 217 2H5* A 21 2H5* A 21 1.827 -14.382 17.607 218 H4* A 21 H4* A 21 -0.521 -15.298 15.886 219 H3* A 21 H3* A 21 2.329 -14.507 15.250 220 H2* A 21 1H2* A 21 1.548 -13.594 13.171 221 2HO* A 21 2HO* A 21 -0.054 -15.244 12.708 222 H1* A 21 H1* A 21 -0.556 -12.272 14.310 223 H8 A 21 H8 A 21 2.117 -12.098 16.941 224 1H6 A 21 1H6 A 21 4.238 -7.207 13.650 225 2H6 A 21 2H6 A 21 4.399 -8.072 15.175 226 H2 A 21 H2 A 21 1.295 -9.278 11.204 227 1H5* G 22 1H5* G 22 3.717 -16.806 10.878 228 2H5* G 22 2H5* G 22 4.054 -15.234 11.624 229 H4* G 22 H4* G 22 1.917 -15.769 9.512 230 H3* G 22 H3* G 22 4.723 -14.668 9.441 231 H2* G 22 1H2* G 22 4.109 -13.045 7.822 232 2HO* G 22 2HO* G 22 2.526 -14.658 6.788 233 H1* G 22 H1* G 22 1.846 -12.226 9.085 234 H8 G 22 H8 G 22 3.585 -12.934 12.182 235 H1 G 22 H1 G 22 6.321 -7.993 9.092 236 1H2 G 22 1H2 G 22 5.759 -8.068 6.950 237 2H2 G 22 2H2 G 22 4.652 -9.319 6.385 238 1H5* C 23 1H5* C 23 4.714 -14.691 5.580 239 2H5* C 23 2H5* C 23 6.029 -15.691 4.941 240 H4* C 23 H4* C 23 6.330 -13.416 4.191 241 H3* C 23 H3* C 23 8.304 -14.177 6.364 242 H2* C 23 1H2* C 23 9.423 -12.100 5.843 243 2HO* C 23 2HO* C 23 8.775 -12.323 3.451 244 H1* C 23 H1* C 23 7.099 -10.654 5.845 245 1H4 C 23 1H4 C 23 8.358 -11.578 12.227 246 2H4 C 23 2H4 C 23 9.261 -10.162 11.662 247 H5 C 23 H5 C 23 7.176 -13.027 10.636 248 H6 C 23 H6 C 23 6.589 -13.293 8.290 249 1H5* C 24 1H5* C 24 10.865 -12.665 3.336 250 2H5* C 24 2H5* C 24 12.131 -13.865 3.049 251 H4* C 24 H4* C 24 13.140 -11.700 3.443 252 H3* C 24 H3* C 24 13.528 -13.622 5.764 253 H2* C 24 1H2* C 24 15.060 -12.029 6.642 254 2HO* C 24 2HO* C 24 15.979 -11.500 4.469 255 H1* C 24 H1* C 24 13.479 -9.834 5.977 256 1H4 C 24 1H4 C 24 11.295 -12.136 11.754 257 2H4 C 24 2H4 C 24 12.492 -10.868 12.058 258 H5 C 24 H5 C 24 10.889 -12.978 9.502 259 H6 C 24 H6 C 24 11.468 -12.678 7.144 260 1H GLU 8 1H GLU 8 -7.945 13.021 10.379 261 2H GLU 8 2H GLU 8 -6.445 13.036 9.729 262 3H GLU 8 3H GLU 8 -6.763 12.120 11.057 263 HA GLU 8 HA GLU 8 -7.902 11.699 8.372 264 1HB GLU 8 2HB GLU 8 -5.914 9.965 9.901 265 2HB GLU 8 1HB GLU 8 -6.634 9.588 8.338 266 1HG GLU 8 2HG GLU 8 -4.704 11.868 8.934 267 2HG GLU 8 1HG GLU 8 -4.344 10.377 8.079 268 H SER 9 H SER 9 -9.593 10.292 8.204 269 HA SER 9 HA SER 9 -11.068 9.644 10.639 270 1HB SER 9 2HB SER 9 -11.979 10.580 8.438 271 2HB SER 9 1HB SER 9 -11.855 8.933 7.800 272 HG SER 9 HG SER 9 -13.926 9.399 8.717 273 H LYS 10 H LYS 10 -8.821 8.226 10.846 274 HA LYS 10 HA LYS 10 -9.070 5.438 9.931 275 1HB LYS 10 2HB LYS 10 -7.085 5.031 11.348 276 2HB LYS 10 1HB LYS 10 -6.860 6.323 10.176 277 1HG LYS 10 2HG LYS 10 -7.008 8.031 11.876 278 2HG LYS 10 1HG LYS 10 -7.598 6.881 13.074 279 1HD LYS 10 2HD LYS 10 -5.277 7.384 13.527 280 2HD LYS 10 1HD LYS 10 -5.414 5.694 13.021 281 1HE LYS 10 2HE LYS 10 -4.684 6.329 10.724 282 2HE LYS 10 1HE LYS 10 -4.580 8.023 11.224 283 1HZ LYS 10 1HZ LYS 10 -2.409 6.935 11.301 284 2HZ LYS 10 2HZ LYS 10 -2.945 5.810 12.353 285 3HZ LYS 10 3HZ LYS 10 -2.844 7.378 12.809 286 H GLY 11 H GLY 11 -8.910 3.664 11.526 287 1HA GLY 11 2HA GLY 11 -10.834 3.903 13.811 288 2HA GLY 11 1HA GLY 11 -11.200 2.853 12.445 289 H THR 12 H THR 12 -8.003 3.298 13.916 290 HA THR 12 HA THR 12 -7.570 0.424 14.311 291 HB THR 12 HB THR 12 -5.440 1.029 15.243 292 HG1 THR 12 HG1 THR 12 -6.342 3.717 15.201 293 1HG2 THR 12 1HG2 THR 12 -5.607 1.280 12.776 294 2HG2 THR 12 2HG2 THR 12 -4.404 2.355 13.512 295 3HG2 THR 12 3HG2 THR 12 -5.966 3.010 12.990 296 H ALA 13 H ALA 13 -6.751 -0.362 16.563 297 HA ALA 13 HA ALA 13 -8.686 -0.055 18.619 298 1HB ALA 13 1HB ALA 13 -5.752 -0.840 18.882 299 2HB ALA 13 2HB ALA 13 -7.078 -1.932 18.413 300 3HB ALA 13 3HB ALA 13 -7.061 -1.206 20.028 301 H LYS 14 H LYS 14 -5.692 1.763 18.031 302 HA LYS 14 HA LYS 14 -5.709 3.429 20.388 303 1HB LYS 14 2HB LYS 14 -4.618 4.248 17.666 304 2HB LYS 14 1HB LYS 14 -4.116 4.784 19.267 305 1HG LYS 14 2HG LYS 14 -3.389 2.351 19.684 306 2HG LYS 14 1HG LYS 14 -3.634 2.077 17.959 307 1HD LYS 14 2HD LYS 14 -2.029 3.902 17.448 308 2HD LYS 14 1HD LYS 14 -1.715 4.125 19.174 309 1HE LYS 14 2HE LYS 14 -1.288 1.493 17.685 310 2HE LYS 14 1HE LYS 14 -0.029 2.716 17.859 311 1HZ LYS 14 1HZ LYS 14 -1.354 1.389 20.164 312 2HZ LYS 14 2HZ LYS 14 -0.102 2.440 20.249 313 3HZ LYS 14 3HZ LYS 14 0.094 0.964 19.575 314 H SER 15 H SER 15 -7.042 3.911 17.132 315 HA SER 15 HA SER 15 -8.213 6.473 17.501 316 1HB SER 15 2HB SER 15 -9.380 4.306 15.731 317 2HB SER 15 1HB SER 15 -9.437 6.056 15.500 318 HG SER 15 HG SER 15 -7.130 5.981 15.228 319 H ARG 16 H ARG 16 -9.676 3.245 17.866 320 HA ARG 16 HA ARG 16 -12.306 4.021 18.722 321 1HB ARG 16 2HB ARG 16 -10.661 1.524 19.304 322 2HB ARG 16 1HB ARG 16 -12.379 1.680 19.685 323 1HG ARG 16 2HG ARG 16 -12.996 1.872 17.365 324 2HG ARG 16 1HG ARG 16 -11.315 2.022 16.866 325 1HD ARG 16 2HD ARG 16 -11.098 -0.344 18.135 326 2HD ARG 16 1HD ARG 16 -12.829 -0.423 17.750 327 HE ARG 16 HE ARG 16 -11.288 0.400 15.452 328 1HH1 ARG 16 1HH2 ARG 16 -11.844 -2.617 17.227 329 2HH1 ARG 16 2HH2 ARG 16 -11.200 -3.516 15.842 330 1HH2 ARG 16 1HH1 ARG 16 -10.558 -0.871 13.887 331 2HH2 ARG 16 2HH1 ARG 16 -10.531 -2.632 14.136 332 H TYR 17 H TYR 17 -9.433 3.203 20.682 333 HA TYR 17 HA TYR 17 -10.543 3.786 23.245 334 1HB TYR 17 2HB TYR 17 -8.479 2.605 23.073 335 2HB TYR 17 1HB TYR 17 -7.720 3.901 22.160 336 HD1 TYR 17 HD1 TYR 17 -8.938 2.903 25.537 337 HD2 TYR 17 HD2 TYR 17 -6.813 5.869 23.220 338 HE1 TYR 17 HE1 TYR 17 -8.081 3.937 27.634 339 HE2 TYR 17 HE2 TYR 17 -5.951 6.877 25.326 340 HH TYR 17 HH TYR 17 -6.680 5.514 28.538 341 H LYS 18 H LYS 18 -8.718 6.011 21.045 342 HA LYS 18 HA LYS 18 -8.958 8.313 22.698 343 1HB LYS 18 2HB LYS 18 -7.420 7.992 20.745 344 2HB LYS 18 1HB LYS 18 -8.791 8.266 19.657 345 1HG LYS 18 2HG LYS 18 -9.088 10.539 20.592 346 2HG LYS 18 1HG LYS 18 -7.791 10.240 21.768 347 1HD LYS 18 2HD LYS 18 -6.165 9.963 19.916 348 2HD LYS 18 1HD LYS 18 -7.464 10.247 18.734 349 1HE LYS 18 2HE LYS 18 -7.843 12.505 19.734 350 2HE LYS 18 1HE LYS 18 -6.516 12.215 20.866 351 1HZ LYS 18 1HZ LYS 18 -6.228 12.292 17.907 352 2HZ LYS 18 2HZ LYS 18 -5.005 12.025 18.973 353 3HZ LYS 18 3HZ LYS 18 -5.754 13.470 18.942 354 H ALA 19 H ALA 19 -11.194 7.173 20.159 355 HA ALA 19 HA ALA 19 -13.148 9.248 20.446 356 1HB ALA 19 1HB ALA 19 -14.674 7.642 19.378 357 2HB ALA 19 2HB ALA 19 -13.518 6.323 19.657 358 3HB ALA 19 3HB ALA 19 -13.097 7.660 18.564 359 H ARG 20 H ARG 20 -12.914 6.081 22.123 360 HA ARG 20 HA ARG 20 -15.152 6.419 23.879 361 1HB ARG 20 2HB ARG 20 -14.230 4.282 23.405 362 2HB ARG 20 1HB ARG 20 -12.638 4.724 24.021 363 1HG ARG 20 2HG ARG 20 -13.321 4.634 26.271 364 2HG ARG 20 1HG ARG 20 -15.041 4.739 25.862 365 1HD ARG 20 2HD ARG 20 -14.272 2.446 26.597 366 2HD ARG 20 1HD ARG 20 -15.131 2.519 25.065 367 HE ARG 20 HE ARG 20 -13.210 1.928 23.883 368 1HH1 ARG 20 1HH1 ARG 20 -12.231 2.245 27.280 369 2HH1 ARG 20 2HH1 ARG 20 -10.767 1.321 26.913 370 1HH2 ARG 20 1HH2 ARG 20 -11.283 0.806 23.665 371 2HH2 ARG 20 2HH2 ARG 20 -10.301 0.626 25.123 372 H ARG 21 H ARG 21 -11.769 7.400 24.359 373 HA ARG 21 HA ARG 21 -12.085 8.574 26.984 374 1HB ARG 21 2HB ARG 21 -10.213 9.287 24.690 375 2HB ARG 21 1HB ARG 21 -10.156 10.084 26.247 376 1HG ARG 21 2HG ARG 21 -9.795 7.081 25.873 377 2HG ARG 21 1HG ARG 21 -8.471 8.238 25.899 378 1HD ARG 21 2HD ARG 21 -10.407 7.787 28.209 379 2HD ARG 21 1HD ARG 21 -8.825 7.034 28.034 380 HE ARG 21 HE ARG 21 -8.989 10.021 28.064 381 1HH1 ARG 21 1HH2 ARG 21 -7.811 7.120 29.770 382 2HH1 ARG 21 2HH2 ARG 21 -6.900 8.175 30.850 383 1HH2 ARG 21 1HH1 ARG 21 -7.739 11.146 29.606 384 2HH2 ARG 21 2HH1 ARG 21 -6.804 10.132 30.704 385 H ALA 22 H ALA 22 -12.401 10.146 23.766 386 HA ALA 22 HA ALA 22 -13.325 12.663 24.697 387 1HB ALA 22 1HB ALA 22 -12.547 12.209 22.405 388 2HB ALA 22 2HB ALA 22 -14.141 12.987 22.427 389 3HB ALA 22 3HB ALA 22 -14.011 11.250 22.091 390 H GLU 23 H GLU 23 -15.304 9.762 23.899 391 HA GLU 23 HA GLU 23 -17.850 10.912 24.549 392 1HB GLU 23 2HB GLU 23 -16.820 8.054 24.629 393 2HB GLU 23 1HB GLU 23 -18.490 8.466 24.999 394 1HG GLU 23 2HG GLU 23 -17.144 9.166 22.355 395 2HG GLU 23 1HG GLU 23 -18.061 7.694 22.639 396 H LEU 24 H LEU 24 -15.407 9.435 26.695 397 HA LEU 24 HA LEU 24 -17.045 9.610 29.077 398 1HB LEU 24 2HB LEU 24 -15.146 8.066 28.772 399 2HB LEU 24 1HB LEU 24 -14.008 9.404 28.838 400 HG LEU 24 HG LEU 24 -15.979 9.007 31.110 401 1HD1 LEU 24 1HD1 LEU 24 -14.994 6.786 30.735 402 2HD1 LEU 24 2HD1 LEU 24 -14.382 7.504 32.231 403 3HD1 LEU 24 3HD1 LEU 24 -13.361 7.488 30.773 404 1HD2 LEU 24 1HD2 LEU 24 -14.093 9.858 32.483 405 2HD2 LEU 24 2HD2 LEU 24 -14.522 11.013 31.228 406 3HD2 LEU 24 3HD2 LEU 24 -13.087 9.989 31.026 407 H ILE 25 H ILE 25 -14.399 11.750 27.837 408 HA ILE 25 HA ILE 25 -14.768 13.660 29.970 409 HB ILE 25 HB ILE 25 -13.392 15.213 28.634 410 1HG1 ILE 25 2HG1 ILE 25 -12.903 13.071 26.639 411 2HG1 ILE 25 1HG1 ILE 25 -14.171 14.285 26.371 412 1HG2 ILE 25 1HG2 ILE 25 -12.435 13.568 30.227 413 2HG2 ILE 25 2HG2 ILE 25 -11.330 13.909 28.893 414 3HG2 ILE 25 3HG2 ILE 25 -12.258 12.398 28.904 415 1HD1 ILE 25 1HD1 ILE 25 -12.149 14.969 25.241 416 2HD1 ILE 25 2HD1 ILE 25 -11.207 14.809 26.728 417 3HD1 ILE 25 3HD1 ILE 25 -12.451 16.076 26.596 418 H ALA 26 H ALA 26 -16.658 13.252 27.109 419 HA ALA 26 HA ALA 26 -17.930 15.861 27.166 420 1HB ALA 26 1HB ALA 26 -19.628 14.756 25.774 421 2HB ALA 26 2HB ALA 26 -18.933 13.167 26.152 422 3HB ALA 26 3HB ALA 26 -17.996 14.352 25.212 423 H GLU 27 H GLU 27 -18.121 13.164 29.304 424 HA GLU 27 HA GLU 27 -20.628 14.186 30.599 425 1HB GLU 27 2HB GLU 27 -20.730 12.001 29.303 426 2HB GLU 27 1HB GLU 27 -19.602 11.331 30.472 427 1HG GLU 27 2HG GLU 27 -21.823 10.627 31.034 428 2HG GLU 27 1HG GLU 27 -21.286 11.726 32.287 429 H ARG 28 H ARG 28 -17.324 13.313 31.111 430 HA ARG 28 HA ARG 28 -15.895 13.250 32.902 431 1HB ARG 28 2HB ARG 28 -17.759 15.351 34.065 432 2HB ARG 28 1HB ARG 28 -16.103 15.042 34.579 433 1HG ARG 28 2HG ARG 28 -16.892 15.989 31.788 434 2HG ARG 28 1HG ARG 28 -16.376 17.041 33.100 435 1HD ARG 28 2HD ARG 28 -14.177 16.056 33.169 436 2HD ARG 28 1HD ARG 28 -14.636 14.788 32.028 437 HE ARG 28 HE ARG 28 -15.054 16.600 30.342 438 1HH1 ARG 28 2HH1 ARG 28 -12.594 17.169 32.784 439 2HH1 ARG 28 1HH1 ARG 28 -11.745 18.305 31.768 440 1HH2 ARG 28 1HH2 ARG 28 -13.965 18.060 29.151 441 2HH2 ARG 28 2HH2 ARG 28 -12.504 18.788 29.764 442 H ARG 29 H ARG 29 -17.267 11.170 32.864 443 HA ARG 29 HA ARG 29 -18.839 10.283 35.058 444 1HB ARG 29 2HB ARG 29 -16.897 8.664 33.355 445 2HB ARG 29 1HB ARG 29 -18.157 8.007 34.401 446 1HG ARG 29 2HG ARG 29 -19.891 9.204 33.013 447 2HG ARG 29 1HG ARG 29 -18.597 9.755 31.938 448 1HD ARG 29 2HD ARG 29 -19.621 7.850 30.922 449 2HD ARG 29 1HD ARG 29 -18.000 7.382 31.462 450 HE ARG 29 HE ARG 29 -19.965 6.769 33.487 451 1HH1 ARG 29 1HH2 ARG 29 -18.880 5.522 30.403 452 2HH1 ARG 29 2HH2 ARG 29 -19.400 3.899 30.787 453 1HH2 ARG 29 1HH1 ARG 29 -20.589 4.706 33.908 454 2HH2 ARG 29 2HH1 ARG 29 -20.342 3.461 32.715 Start of MODEL 4 1 1H5* G 1 1H5* G 1 18.363 -4.612 11.525 2 2H5* G 1 2H5* G 1 17.987 -2.991 12.135 3 H4* G 1 H4* G 1 16.515 -4.065 13.887 4 H3* G 1 H3* G 1 14.604 -4.356 12.550 5 H2* G 1 1H2* G 1 14.588 -5.703 10.671 6 2HO* G 1 2HO* G 1 16.269 -4.311 9.574 7 H1* G 1 H1* G 1 17.016 -7.028 11.319 8 H8 G 1 H8 G 1 15.433 -7.801 14.377 9 H1 G 1 H1 G 1 12.305 -10.683 9.514 10 1H2 G 1 1H2 G 1 12.799 -9.612 7.624 11 2H2 G 1 2H2 G 1 13.933 -8.253 7.654 12 1H5* G 2 1H5* G 2 12.974 -1.265 10.085 13 2H5* G 2 2H5* G 2 11.590 -1.646 11.110 14 H4* G 2 H4* G 2 13.532 -3.722 9.995 15 H3* G 2 H3* G 2 10.760 -2.847 9.202 16 H2* G 2 1H2* G 2 10.404 -5.097 8.396 17 2HO* G 2 2HO* G 2 12.017 -6.690 8.560 18 H1* G 2 H1* G 2 10.006 -4.640 10.662 19 H8 G 2 H8 G 2 11.611 -6.161 13.065 20 H1 G 2 H1 G 2 8.457 -10.613 9.620 21 1H2 G 2 1H2 G 2 8.291 -9.915 7.518 22 2H2 G 2 2H2 G 2 9.102 -8.421 7.028 23 1H5* U 3 1H5* U 3 8.530 -2.079 6.245 24 2H5* U 3 2H5* U 3 8.897 -2.821 7.811 25 H4* U 3 H4* U 3 8.095 -4.400 5.325 26 H3* U 3 H3* U 3 6.457 -3.432 7.690 27 H2* U 3 1H2* U 3 5.055 -5.377 7.308 28 2HO* U 3 2HO* U 3 5.422 -5.242 4.870 29 H1* U 3 H1* U 3 7.216 -7.039 7.040 30 H3 U 3 H3 U 3 5.910 -8.393 11.119 31 H5 U 3 H5 U 3 7.697 -4.692 11.863 32 H6 U 3 H6 U 3 7.795 -4.280 9.449 33 1H5* U 4 1H5* U 4 3.612 -4.536 4.549 34 2H5* U 4 2H5* U 4 2.238 -3.430 4.614 35 H4* U 4 H4* U 4 1.521 -5.776 4.736 36 H3* U 4 H3* U 4 1.108 -4.222 7.304 37 H2* U 4 1H2* U 4 -0.186 -6.099 8.019 38 2HO* U 4 2HO* U 4 -1.300 -6.541 6.042 39 H1* U 4 H1* U 4 1.584 -7.965 6.975 40 H3 U 4 H3 U 4 1.801 -8.581 11.469 41 H5 U 4 H5 U 4 3.926 -5.032 10.858 42 H6 U 4 H6 U 4 3.183 -5.025 8.520 43 1H5* C 5 1H5* C 5 -4.106 -4.221 7.944 44 2H5* C 5 2H5* C 5 -2.685 -4.168 9.003 45 H4* C 5 H4* C 5 -4.003 -6.719 7.973 46 H3* C 5 H3* C 5 -4.071 -5.301 10.660 47 H2* C 5 1H2* C 5 -4.131 -7.391 11.744 48 2HO* C 5 2HO* C 5 -5.538 -8.361 10.013 49 H1* C 5 H1* C 5 -2.173 -8.549 10.208 50 1H4 C 5 1H4 C 5 1.352 -4.954 14.383 51 2H4 C 5 2H4 C 5 0.763 -6.376 15.257 52 H5 C 5 H5 C 5 0.518 -4.427 12.140 53 H6 C 5 H6 C 5 -0.924 -5.212 10.340 54 1H5* A 6 1H5* A 6 -8.762 -4.094 12.091 55 2H5* A 6 2H5* A 6 -7.033 -3.794 12.023 56 H4* A 6 H4* A 6 -8.267 -6.561 12.467 57 H3* A 6 H3* A 6 -7.380 -4.415 14.403 58 H2* A 6 1H2* A 6 -6.934 -6.175 15.970 59 2HO* A 6 2HO* A 6 -8.829 -7.485 15.373 60 H1* A 6 H1* A 6 -5.725 -7.790 14.066 61 H8 A 6 H8 A 6 -4.297 -4.635 12.976 62 1H6 A 6 1H6 A 6 -0.568 -4.914 17.982 63 2H6 A 6 2H6 A 6 -0.797 -4.143 16.412 64 H2 A 6 H2 A 6 -3.787 -7.772 18.593 65 1H5* C 7 2H5* C 7 -10.196 -4.152 18.482 66 2H5* C 7 1H5* C 7 -8.530 -3.725 18.065 67 H4* C 7 H4* C 7 -9.404 -6.346 19.369 68 H3* C 7 H3* C 7 -8.399 -3.691 20.368 69 H2* C 7 1H2* C 7 -6.950 -4.697 21.936 70 2HO* C 7 2HO* C 7 -8.483 -6.405 22.557 71 H1* C 7 H1* C 7 -5.977 -6.661 20.306 72 1H4 C 7 1H4 C 7 -2.506 -1.660 17.966 73 2H4 C 7 2H4 C 7 -1.875 -1.990 19.585 74 H5 C 7 H5 C 7 -4.519 -2.765 17.146 75 H6 C 7 H6 C 7 -6.268 -4.344 17.713 76 1H5* C 8 2H5* C 8 -9.530 -3.346 25.371 77 2H5* C 8 1H5* C 8 -8.950 -2.108 24.235 78 H4* C 8 H4* C 8 -7.187 -4.336 25.326 79 H3* C 8 H3* C 8 -7.301 -3.158 27.223 80 H2* C 8 1H2* C 8 -5.473 -1.104 26.593 81 2HO* C 8 2HO* C 8 -4.993 -2.821 28.018 82 H1* C 8 H1* C 8 -4.528 -3.086 24.760 83 1H4 C 8 1H4 C 8 -3.135 1.904 20.992 84 2H4 C 8 2H4 C 8 -1.750 1.588 22.046 85 H5 C 8 H5 C 8 -5.295 0.807 21.402 86 H6 C 8 H6 C 8 -6.456 -0.782 22.849 87 1H5* U 9 1H5* U 9 -7.496 1.813 28.967 88 2H5* U 9 2H5* U 9 -6.969 1.465 27.311 89 H4* U 9 H4* U 9 -5.148 1.118 29.728 90 H3* U 9 H3* U 9 -5.657 3.556 28.011 91 H2* U 9 1H2* U 9 -3.333 4.136 28.330 92 2HO* U 9 2HO* U 9 -3.361 3.107 30.597 93 H1* U 9 H1* U 9 -2.438 1.658 27.676 94 H3 U 9 H3 U 9 -1.881 4.616 24.148 95 H5 U 9 H5 U 9 -5.620 2.885 23.561 96 H6 U 9 H6 U 9 -5.446 1.791 25.720 97 1H5* C 10 1H5* C 10 -3.220 4.880 31.539 98 2H5* C 10 2H5* C 10 -4.174 6.171 32.276 99 H4* C 10 H4* C 10 -1.846 6.836 32.141 100 H3* C 10 H3* C 10 -3.733 8.333 30.303 101 H2* C 10 1H2* C 10 -1.919 9.779 29.778 102 2HO* C 10 2HO* C 10 -1.175 9.710 32.127 103 H1* C 10 H1* C 10 0.007 7.774 29.706 104 1H4 C 10 1H4 C 10 -2.619 7.691 23.741 105 2H4 C 10 2H4 C 10 -1.559 9.077 23.743 106 H5 C 10 H5 C 10 -3.205 6.498 25.678 107 H6 C 10 H6 C 10 -2.903 6.380 28.095 108 1H5* U 11 1H5* U 11 -2.726 11.884 32.178 109 2H5* U 11 2H5* U 11 -4.263 12.691 32.545 110 H4* U 11 H4* U 11 -3.107 14.040 30.920 111 H3* U 11 H3* U 11 -5.194 12.356 29.525 112 H2* U 11 1H2* U 11 -4.889 13.704 27.619 113 2HO* U 11 2HO* U 11 -4.001 15.621 29.283 114 H1* U 11 H1* U 11 -2.143 13.488 27.883 115 H3 U 11 H3 U 11 -3.099 10.866 24.299 116 H5 U 11 H5 U 11 -5.032 8.884 27.413 117 H6 U 11 H6 U 11 -4.137 10.537 28.979 118 1H5* A 12 1H5* A 12 -8.710 16.305 29.854 119 2H5* A 12 2H5* A 12 -8.250 14.699 29.282 120 H4* A 12 H4* A 12 -9.551 16.017 27.607 121 H3* A 12 H3* A 12 -6.746 15.103 26.959 122 H2* A 12 1H2* A 12 -7.070 15.943 24.736 123 2HO* A 12 2HO* A 12 -9.378 15.201 24.687 124 H1* A 12 H1* A 12 -8.261 18.287 25.485 125 H8 A 12 H8 A 12 -5.585 17.775 28.073 126 1H6 A 12 1H6 A 12 -1.902 19.894 25.441 127 2H6 A 12 2H6 A 12 -1.853 20.328 23.726 128 H2 A 12 H2 A 12 -5.532 19.256 21.797 129 1H5* A 13 1H5* A 13 -5.512 11.985 24.118 130 2H5* A 13 2H5* A 13 -4.982 13.219 25.296 131 H4* A 13 H4* A 13 -5.797 13.944 22.475 132 H3* A 13 H3* A 13 -2.999 13.245 23.444 133 H2* A 13 1H2* A 13 -2.310 14.677 21.617 134 2HO* A 13 2HO* A 13 -3.858 15.561 20.158 135 H1* A 13 H1* A 13 -4.102 16.642 22.325 136 H8 A 13 H8 A 13 -3.059 15.400 25.673 137 1H6 A 13 1H6 A 13 1.401 17.666 25.868 138 2H6 A 13 2H6 A 13 2.317 18.450 24.576 139 H2 A 13 H2 A 13 0.159 18.241 20.867 140 1H5* C 14 1H5* C 14 -2.423 13.282 19.413 141 2H5* C 14 2H5* C 14 -1.480 11.869 18.911 142 H4* C 14 H4* C 14 -0.416 13.981 18.245 143 H3* C 14 H3* C 14 1.061 12.298 20.265 144 H2* C 14 1H2* C 14 2.909 13.814 19.970 145 2HO* C 14 2HO* C 14 2.332 14.132 17.585 146 H1* C 14 H1* C 14 1.405 16.055 20.207 147 1H4 C 14 1H4 C 14 1.900 13.640 26.325 148 2H4 C 14 2H4 C 14 3.390 14.525 25.991 149 H5 C 14 H5 C 14 0.214 13.272 24.587 150 H6 C 14 H6 C 14 -0.334 13.695 22.299 151 1H5* C 15 1H5* C 15 4.159 12.746 18.201 152 2H5* C 15 2H5* C 15 5.022 11.244 17.834 153 H4* C 15 H4* C 15 6.359 12.726 19.290 154 H3* C 15 H3* C 15 5.389 10.146 20.536 155 H2* C 15 1H2* C 15 6.707 10.689 22.465 156 2HO* C 15 2HO* C 15 8.503 11.635 21.159 157 H1* C 15 H1* C 15 5.933 13.316 22.567 158 1H4 C 15 1H4 C 15 0.951 9.882 25.238 159 2H4 C 15 2H4 C 15 2.172 10.139 26.451 160 H5 C 15 H5 C 15 1.363 10.573 22.890 161 H6 C 15 H6 C 15 2.990 11.578 21.401 162 1H5* G 16 1H5* G 16 7.862 6.600 21.795 163 2H5* G 16 2H5* G 16 6.204 7.166 21.524 164 H4* G 16 H4* G 16 7.888 8.077 23.892 165 H3* G 16 H3* G 16 5.995 5.753 23.526 166 H2* G 16 1H2* G 16 5.273 6.029 25.795 167 2HO* G 16 2HO* G 16 6.196 7.586 27.194 168 H1* G 16 H1* G 16 4.817 8.698 25.515 169 H8 G 16 H8 G 16 3.969 7.982 22.079 170 H1 G 16 H1 G 16 -0.165 5.003 26.035 171 1H2 G 16 1H2 G 16 2.153 5.920 28.429 172 2H2 G 16 2H2 G 16 0.600 5.146 28.130 173 1H5* G 17 1H5* G 17 7.170 4.817 27.139 174 2H5* G 17 2H5* G 17 7.955 3.231 27.204 175 H4* G 17 H4* G 17 6.141 3.362 28.841 176 H3* G 17 H3* G 17 5.705 1.490 26.508 177 H2* G 17 1H2* G 17 3.700 0.738 27.575 178 2HO* G 17 2HO* G 17 4.587 0.818 29.788 179 H1* G 17 H1* G 17 2.799 3.233 28.192 180 H8 G 17 H8 G 17 4.354 3.968 24.925 181 H1 G 17 H1 G 17 -1.103 0.562 24.410 182 1H2 G 17 1H2 G 17 -1.490 -0.455 26.348 183 2H2 G 17 2H2 G 17 -0.455 -0.110 27.744 184 1H5* G 18 1H5* G 18 5.646 -3.275 27.663 185 2H5* G 18 2H5* G 18 5.096 -2.281 26.301 186 H4* G 18 H4* G 18 3.369 -2.966 28.724 187 H3* G 18 H3* G 18 3.669 -4.222 25.985 188 H2* G 18 1H2* G 18 1.350 -4.805 26.068 189 2HO* G 18 2HO* G 18 1.323 -5.381 28.363 190 H1* G 18 H1* G 18 0.554 -2.366 27.052 191 H8 G 18 H8 G 18 3.055 -1.147 24.689 192 H1 G 18 H1 G 18 -2.267 -3.350 21.774 193 1H2 G 18 1H2 G 18 -3.329 -4.725 23.163 194 2H2 G 18 2H2 G 18 -2.717 -4.939 24.814 195 1H5* U 19 1H5* U 19 2.676 -9.047 25.912 196 2H5* U 19 2H5* U 19 2.487 -7.691 24.793 197 H4* U 19 H4* U 19 0.268 -8.843 26.552 198 H3* U 19 H3* U 19 1.138 -9.256 23.687 199 H2* U 19 1H2* U 19 -1.148 -9.567 23.044 200 2HO* U 19 2HO* U 19 -1.665 -10.605 25.234 201 H1* U 19 H1* U 19 -2.023 -7.337 24.316 202 H3 U 19 H3 U 19 -1.512 -6.402 19.781 203 H5 U 19 H5 U 19 1.864 -4.907 21.742 204 H6 U 19 H6 U 19 1.219 -6.106 23.739 205 1H5* G 20 1H5* G 20 -1.423 -12.442 24.002 206 2H5* G 20 2H5* G 20 -0.627 -13.924 23.452 207 H4* G 20 H4* G 20 -2.660 -13.532 22.180 208 H3* G 20 H3* G 20 -0.133 -13.062 20.572 209 H2* G 20 1H2* G 20 -1.603 -12.982 18.643 210 2HO* G 20 2HO* G 20 -3.141 -14.629 19.709 211 H1* G 20 H1* G 20 -3.320 -11.243 19.849 212 H8 G 20 H8 G 20 0.051 -10.274 21.219 213 H1 G 20 H1 G 20 -0.919 -8.431 15.109 214 1H2 G 20 1H2 G 20 -2.625 -9.599 14.290 215 2H2 G 20 2H2 G 20 -3.547 -10.678 15.347 216 1H5* A 21 1H5* A 21 -2.341 -15.871 18.318 217 2H5* A 21 2H5* A 21 -1.281 -17.175 17.773 218 H4* A 21 H4* A 21 -2.528 -16.200 15.907 219 H3* A 21 H3* A 21 0.446 -15.626 15.850 220 H2* A 21 1H2* A 21 0.064 -14.843 13.605 221 2HO* A 21 2HO* A 21 -1.475 -16.410 12.916 222 H1* A 21 H1* A 21 -2.169 -13.400 14.294 223 H8 A 21 H8 A 21 0.357 -13.149 17.127 224 1H6 A 21 1H6 A 21 2.798 -8.530 13.634 225 2H6 A 21 2H6 A 21 2.880 -9.291 15.221 226 H2 A 21 H2 A 21 -0.150 -10.605 11.230 227 1H5* G 22 1H5* G 22 1.852 -18.215 11.390 228 2H5* G 22 2H5* G 22 2.298 -16.666 12.132 229 H4* G 22 H4* G 22 0.005 -17.043 10.160 230 H3* G 22 H3* G 22 2.873 -16.171 9.843 231 H2* G 22 1H2* G 22 2.226 -14.507 8.261 232 2HO* G 22 2HO* G 22 0.418 -16.024 7.434 233 H1* G 22 H1* G 22 0.157 -13.523 9.722 234 H8 G 22 H8 G 22 2.164 -14.300 12.642 235 H1 G 22 H1 G 22 4.784 -9.540 9.176 236 1H2 G 22 1H2 G 22 3.979 -9.600 7.126 237 2H2 G 22 2H2 G 22 2.753 -10.796 6.707 238 1H5* C 23 1H5* C 23 2.339 -15.964 6.044 239 2H5* C 23 2H5* C 23 3.445 -17.031 5.166 240 H4* C 23 H4* C 23 3.824 -14.758 4.453 241 H3* C 23 H3* C 23 6.031 -15.801 6.248 242 H2* C 23 1H2* C 23 7.253 -13.809 5.651 243 2HO* C 23 2HO* C 23 6.281 -13.815 3.383 244 H1* C 23 H1* C 23 5.117 -12.154 6.065 245 1H4 C 23 1H4 C 23 7.015 -13.509 12.197 246 2H4 C 23 2H4 C 23 7.954 -12.122 11.626 247 H5 C 23 H5 C 23 5.563 -14.761 10.702 248 H6 C 23 H6 C 23 4.709 -14.877 8.434 249 1H5* C 24 2H5* C 24 8.025 -14.556 2.636 250 2H5* C 24 1H5* C 24 9.300 -15.717 2.242 251 H4* C 24 H4* C 24 10.200 -13.441 2.433 252 H3* C 24 H3* C 24 11.071 -15.311 4.665 253 H2* C 24 1H2* C 24 12.582 -13.599 5.323 254 2HO* C 24 2HO* C 24 13.153 -13.042 3.037 255 H1* C 24 H1* C 24 10.769 -11.524 4.834 256 1H4 C 24 1H4 C 24 10.136 -14.002 10.952 257 2H4 C 24 2H4 C 24 11.059 -12.496 11.013 258 H5 C 24 H5 C 24 9.404 -14.950 8.821 259 H6 C 24 H6 C 24 9.432 -14.620 6.392 260 1H GLU 8 1H GLU 8 -13.535 8.854 9.558 261 2H GLU 8 2H GLU 8 -12.513 7.649 9.107 262 3H GLU 8 3H GLU 8 -12.828 8.879 8.080 263 HA GLU 8 HA GLU 8 -11.740 10.463 9.474 264 1HB GLU 8 2HB GLU 8 -10.519 9.776 11.470 265 2HB GLU 8 1HB GLU 8 -12.251 9.513 11.639 266 1HG GLU 8 2HG GLU 8 -11.969 7.098 11.290 267 2HG GLU 8 1HG GLU 8 -10.250 7.315 10.948 268 H SER 9 H SER 9 -9.528 10.969 9.207 269 HA SER 9 HA SER 9 -8.211 9.585 7.074 270 1HB SER 9 2HB SER 9 -7.102 11.693 8.967 271 2HB SER 9 1HB SER 9 -6.464 11.267 7.370 272 HG SER 9 HG SER 9 -8.428 12.005 6.450 273 H LYS 10 H LYS 10 -7.973 9.144 10.496 274 HA LYS 10 HA LYS 10 -5.280 7.887 10.418 275 1HB LYS 10 2HB LYS 10 -7.176 8.550 12.702 276 2HB LYS 10 1HB LYS 10 -5.633 7.733 12.905 277 1HG LYS 10 2HG LYS 10 -5.941 10.505 11.670 278 2HG LYS 10 1HG LYS 10 -5.685 10.228 13.381 279 1HD LYS 10 2HD LYS 10 -3.764 9.462 11.139 280 2HD LYS 10 1HD LYS 10 -3.595 10.823 12.235 281 1HE LYS 10 2HE LYS 10 -3.459 7.870 12.985 282 2HE LYS 10 1HE LYS 10 -2.112 9.003 12.889 283 1HZ LYS 10 1HZ LYS 10 -3.210 10.282 14.705 284 2HZ LYS 10 2HZ LYS 10 -2.770 8.780 15.167 285 3HZ LYS 10 3HZ LYS 10 -4.339 9.092 14.854 286 H GLY 11 H GLY 11 -8.186 6.788 12.195 287 1HA GLY 11 2HA GLY 11 -9.200 4.725 12.324 288 2HA GLY 11 1HA GLY 11 -8.316 4.190 10.899 289 H THR 12 H THR 12 -6.087 5.315 13.231 290 HA THR 12 HA THR 12 -5.015 2.665 13.648 291 HB THR 12 HB THR 12 -3.339 3.718 15.041 292 HG1 THR 12 HG1 THR 12 -3.432 5.874 15.535 293 1HG2 THR 12 1HG2 THR 12 -3.933 5.569 12.695 294 2HG2 THR 12 2HG2 THR 12 -3.108 3.998 12.577 295 3HG2 THR 12 3HG2 THR 12 -2.372 5.320 13.502 296 H ALA 13 H ALA 13 -4.501 1.725 15.787 297 HA ALA 13 HA ALA 13 -6.760 1.294 17.440 298 1HB ALA 13 1HB ALA 13 -3.797 0.925 18.075 299 2HB ALA 13 2HB ALA 13 -4.847 -0.246 17.241 300 3HB ALA 13 3HB ALA 13 -5.159 0.171 18.934 301 H LYS 14 H LYS 14 -4.050 3.584 17.860 302 HA LYS 14 HA LYS 14 -4.904 4.694 20.391 303 1HB LYS 14 2HB LYS 14 -3.275 6.023 18.176 304 2HB LYS 14 1HB LYS 14 -3.532 6.644 19.804 305 1HG LYS 14 2HG LYS 14 -2.550 4.094 20.320 306 2HG LYS 14 1HG LYS 14 -1.674 4.533 18.857 307 1HD LYS 14 2HD LYS 14 -1.825 6.163 21.434 308 2HD LYS 14 1HD LYS 14 -0.460 5.155 20.936 309 1HE LYS 14 2HE LYS 14 0.005 6.585 19.032 310 2HE LYS 14 1HE LYS 14 -1.469 7.524 19.305 311 1HZ LYS 14 1HZ LYS 14 -0.554 8.329 21.367 312 2HZ LYS 14 2HZ LYS 14 0.514 8.634 20.161 313 3HZ LYS 14 3HZ LYS 14 0.797 7.409 21.220 314 H SER 15 H SER 15 -5.536 5.780 17.045 315 HA SER 15 HA SER 15 -7.059 8.084 17.788 316 1HB SER 15 2HB SER 15 -7.304 6.494 15.209 317 2HB SER 15 1HB SER 15 -7.792 8.180 15.490 318 HG SER 15 HG SER 15 -5.209 7.034 15.418 319 H ARG 16 H ARG 16 -8.140 4.777 16.963 320 HA ARG 16 HA ARG 16 -10.967 5.310 17.420 321 1HB ARG 16 2HB ARG 16 -9.369 2.722 17.214 322 2HB ARG 16 1HB ARG 16 -11.127 2.787 17.435 323 1HG ARG 16 2HG ARG 16 -11.331 4.196 15.384 324 2HG ARG 16 1HG ARG 16 -9.599 4.016 15.088 325 1HD ARG 16 2HD ARG 16 -11.580 1.709 15.268 326 2HD ARG 16 1HD ARG 16 -11.092 2.485 13.766 327 HE ARG 16 HE ARG 16 -8.767 1.773 14.173 328 1HH1 ARG 16 1HH1 ARG 16 -11.247 -0.170 15.821 329 2HH1 ARG 16 2HH1 ARG 16 -10.148 -1.555 15.780 330 1HH2 ARG 16 1HH2 ARG 16 -7.563 -0.109 14.268 331 2HH2 ARG 16 2HH2 ARG 16 -8.320 -1.519 15.028 332 H TYR 17 H TYR 17 -8.390 4.171 19.618 333 HA TYR 17 HA TYR 17 -10.157 3.808 21.875 334 1HB TYR 17 2HB TYR 17 -7.876 2.905 21.824 335 2HB TYR 17 1HB TYR 17 -7.204 4.535 21.797 336 HD1 TYR 17 HD1 TYR 17 -9.380 2.235 23.797 337 HD2 TYR 17 HD2 TYR 17 -6.771 5.673 23.859 338 HE1 TYR 17 HE1 TYR 17 -9.569 2.344 26.286 339 HE2 TYR 17 HE2 TYR 17 -6.895 5.721 26.344 340 HH TYR 17 HH TYR 17 -7.766 4.731 28.234 341 H LYS 18 H LYS 18 -8.334 6.665 20.709 342 HA LYS 18 HA LYS 18 -9.089 8.441 22.790 343 1HB LYS 18 2HB LYS 18 -7.252 8.753 21.172 344 2HB LYS 18 1HB LYS 18 -8.427 9.134 19.903 345 1HG LYS 18 2HG LYS 18 -9.077 11.172 20.986 346 2HG LYS 18 1HG LYS 18 -8.368 10.667 22.528 347 1HD LYS 18 2HD LYS 18 -6.971 12.354 21.545 348 2HD LYS 18 1HD LYS 18 -6.108 10.811 21.585 349 1HE LYS 18 2HE LYS 18 -6.743 10.494 19.147 350 2HE LYS 18 1HE LYS 18 -7.429 12.127 19.169 351 1HZ LYS 18 1HZ LYS 18 -4.591 11.407 19.701 352 2HZ LYS 18 2HZ LYS 18 -5.174 12.926 19.827 353 3HZ LYS 18 3HZ LYS 18 -5.150 12.183 18.361 354 H ALA 19 H ALA 19 -10.996 7.452 20.002 355 HA ALA 19 HA ALA 19 -13.126 9.362 20.332 356 1HB ALA 19 1HB ALA 19 -12.871 7.888 18.351 357 2HB ALA 19 2HB ALA 19 -14.481 7.768 19.085 358 3HB ALA 19 3HB ALA 19 -13.294 6.480 19.353 359 H ARG 20 H ARG 20 -12.556 6.187 21.875 360 HA ARG 20 HA ARG 20 -14.925 6.103 23.528 361 1HB ARG 20 2HB ARG 20 -12.242 4.885 24.287 362 2HB ARG 20 1HB ARG 20 -13.845 4.376 24.786 363 1HG ARG 20 2HG ARG 20 -14.340 3.599 22.484 364 2HG ARG 20 1HG ARG 20 -12.746 4.169 21.952 365 1HD ARG 20 2HD ARG 20 -11.709 2.657 23.697 366 2HD ARG 20 1HD ARG 20 -13.314 1.942 23.934 367 HE ARG 20 HE ARG 20 -12.823 1.847 21.165 368 1HH1 ARG 20 2HH1 ARG 20 -11.301 0.330 23.991 369 2HH1 ARG 20 1HH1 ARG 20 -10.695 -0.962 22.941 370 1HH2 ARG 20 1HH2 ARG 20 -11.970 0.066 20.053 371 2HH2 ARG 20 2HH2 ARG 20 -11.040 -1.097 21.005 372 H ARG 21 H ARG 21 -11.662 7.286 24.155 373 HA ARG 21 HA ARG 21 -11.997 8.341 26.803 374 1HB ARG 21 2HB ARG 21 -10.258 9.369 24.527 375 2HB ARG 21 1HB ARG 21 -10.168 9.915 26.186 376 1HG ARG 21 2HG ARG 21 -9.801 6.969 25.594 377 2HG ARG 21 1HG ARG 21 -8.492 8.095 25.241 378 1HD ARG 21 2HD ARG 21 -9.820 7.838 27.965 379 2HD ARG 21 1HD ARG 21 -8.323 7.035 27.491 380 HE ARG 21 HE ARG 21 -8.233 9.934 27.092 381 1HH1 ARG 21 1HH1 ARG 21 -7.390 7.386 29.369 382 2HH1 ARG 21 2HH1 ARG 21 -6.733 8.540 30.503 383 1HH2 ARG 21 1HH2 ARG 21 -7.021 11.213 28.401 384 2HH2 ARG 21 2HH2 ARG 21 -6.537 10.601 29.986 385 H ALA 22 H ALA 22 -12.363 10.096 23.692 386 HA ALA 22 HA ALA 22 -13.272 12.538 24.763 387 1HB ALA 22 1HB ALA 22 -12.497 12.232 22.449 388 2HB ALA 22 2HB ALA 22 -14.106 12.977 22.487 389 3HB ALA 22 3HB ALA 22 -13.937 11.257 22.078 390 H GLU 23 H GLU 23 -15.267 9.727 23.715 391 HA GLU 23 HA GLU 23 -17.819 10.836 24.386 392 1HB GLU 23 2HB GLU 23 -16.797 7.977 24.254 393 2HB GLU 23 1HB GLU 23 -18.472 8.361 24.631 394 1HG GLU 23 2HG GLU 23 -17.090 9.300 22.081 395 2HG GLU 23 1HG GLU 23 -17.986 7.792 22.214 396 H LEU 24 H LEU 24 -15.564 8.938 26.457 397 HA LEU 24 HA LEU 24 -17.201 8.997 28.803 398 1HB LEU 24 2HB LEU 24 -15.313 7.470 28.519 399 2HB LEU 24 1HB LEU 24 -14.184 8.820 28.466 400 HG LEU 24 HG LEU 24 -14.713 9.387 30.824 401 1HD1 LEU 24 1HD1 LEU 24 -17.008 8.523 31.026 402 2HD1 LEU 24 2HD1 LEU 24 -15.961 7.742 32.213 403 3HD1 LEU 24 3HD1 LEU 24 -16.432 6.865 30.739 404 1HD2 LEU 24 1HD2 LEU 24 -12.845 7.878 30.280 405 2HD2 LEU 24 2HD2 LEU 24 -13.935 6.476 30.384 406 3HD2 LEU 24 3HD2 LEU 24 -13.587 7.452 31.831 407 H ILE 25 H ILE 25 -14.639 11.240 27.739 408 HA ILE 25 HA ILE 25 -14.789 13.070 29.941 409 HB ILE 25 HB ILE 25 -13.725 13.226 27.130 410 1HG1 ILE 25 2HG1 ILE 25 -12.275 13.294 29.823 411 2HG1 ILE 25 1HG1 ILE 25 -12.646 11.794 28.994 412 1HG2 ILE 25 1HG2 ILE 25 -12.544 15.342 27.733 413 2HG2 ILE 25 2HG2 ILE 25 -13.474 15.415 29.242 414 3HG2 ILE 25 3HG2 ILE 25 -14.278 15.550 27.655 415 1HD1 ILE 25 1HD1 ILE 25 -10.802 13.975 27.980 416 2HD1 ILE 25 2HD1 ILE 25 -11.321 12.573 27.012 417 3HD1 ILE 25 3HD1 ILE 25 -10.381 12.338 28.498 418 H ALA 26 H ALA 26 -16.852 12.793 27.123 419 HA ALA 26 HA ALA 26 -18.335 15.271 27.697 420 1HB ALA 26 1HB ALA 26 -19.846 14.460 25.951 421 2HB ALA 26 2HB ALA 26 -18.985 12.910 25.887 422 3HB ALA 26 3HB ALA 26 -18.160 14.407 25.403 423 H GLU 27 H GLU 27 -18.953 11.748 28.095 424 HA GLU 27 HA GLU 27 -21.515 11.981 29.273 425 1HB GLU 27 2HB GLU 27 -20.551 9.981 28.172 426 2HB GLU 27 1HB GLU 27 -19.479 9.734 29.558 427 1HG GLU 27 2HG GLU 27 -21.413 9.345 31.020 428 2HG GLU 27 1HG GLU 27 -22.524 9.774 29.715 429 H ARG 28 H ARG 28 -18.349 11.988 30.861 430 HA ARG 28 HA ARG 28 -19.229 11.573 33.555 431 1HB ARG 28 2HB ARG 28 -16.991 12.331 34.203 432 2HB ARG 28 1HB ARG 28 -16.945 11.246 32.826 433 1HG ARG 28 2HG ARG 28 -15.428 12.815 32.144 434 2HG ARG 28 1HG ARG 28 -16.884 13.446 31.382 435 1HD ARG 28 2HD ARG 28 -17.088 14.988 33.457 436 2HD ARG 28 1HD ARG 28 -15.452 14.448 33.856 437 HE ARG 28 HE ARG 28 -15.712 15.384 31.100 438 1HH1 ARG 28 1HH2 ARG 28 -15.330 16.649 34.346 439 2HH1 ARG 28 2HH2 ARG 28 -14.632 18.141 33.772 440 1HH2 ARG 28 1HH1 ARG 28 -14.762 17.259 30.449 441 2HH2 ARG 28 2HH1 ARG 28 -14.336 18.473 31.624 442 H ARG 29 H ARG 29 -19.729 14.347 31.708 443 HA ARG 29 HA ARG 29 -19.296 16.438 33.652 444 1HB ARG 29 2HB ARG 29 -20.916 16.439 31.075 445 2HB ARG 29 1HB ARG 29 -20.465 17.877 32.000 446 1HG ARG 29 2HG ARG 29 -18.066 17.399 31.645 447 2HG ARG 29 1HG ARG 29 -18.473 15.920 30.762 448 1HD ARG 29 2HD ARG 29 -19.781 17.359 29.131 449 2HD ARG 29 1HD ARG 29 -19.086 18.775 29.949 450 HE ARG 29 HE ARG 29 -17.144 16.751 29.049 451 1HH1 ARG 29 1HH1 ARG 29 -18.823 19.648 28.003 452 2HH1 ARG 29 2HH1 ARG 29 -17.668 19.955 26.731 453 1HH2 ARG 29 1HH2 ARG 29 -15.731 17.209 27.430 454 2HH2 ARG 29 2HH2 ARG 29 -15.969 18.613 26.427 Start of MODEL 5 1 1H5* G 1 1H5* G 1 19.847 -0.100 12.956 2 2H5* G 1 2H5* G 1 19.176 -1.677 12.494 3 H4* G 1 H4* G 1 20.285 0.372 10.519 4 H3* G 1 H3* G 1 17.458 -0.244 11.407 5 H2* G 1 1H2* G 1 16.756 0.432 9.206 6 2HO* G 1 2HO* G 1 18.244 2.216 8.938 7 H1* G 1 H1* G 1 18.728 -0.989 7.935 8 H8 G 1 H8 G 1 17.662 -3.082 10.885 9 H1 G 1 H1 G 1 13.618 -3.374 5.864 10 1H2 G 1 1H2 G 1 14.111 -1.750 4.448 11 2H2 G 1 2H2 G 1 15.500 -0.696 4.748 12 1H5* G 2 2H5* G 2 14.581 3.958 10.634 13 2H5* G 2 1H5* G 2 14.346 2.200 10.658 14 H4* G 2 H4* G 2 15.060 3.843 8.187 15 H3* G 2 H3* G 2 12.491 2.668 9.269 16 H2* G 2 1H2* G 2 11.787 2.142 7.046 17 2HO* G 2 2HO* G 2 12.931 4.179 6.182 18 H1* G 2 H1* G 2 14.110 0.970 6.315 19 H8 G 2 H8 G 2 14.308 -0.001 9.839 20 H1 G 2 H1 G 2 9.577 -3.114 6.746 21 1H2 G 2 1H2 G 2 9.100 -2.030 4.874 22 2H2 G 2 2H2 G 2 10.076 -0.630 4.400 23 1H5* U 3 1H5* U 3 10.599 4.454 6.450 24 2H5* U 3 2H5* U 3 9.235 5.427 7.021 25 H4* U 3 H4* U 3 8.517 3.594 5.540 26 H3* U 3 H3* U 3 7.632 3.303 8.420 27 H2* U 3 1H2* U 3 6.258 1.462 7.621 28 2HO* U 3 2HO* U 3 5.916 2.588 5.450 29 H1* U 3 H1* U 3 8.288 0.344 6.198 30 H3 U 3 H3 U 3 7.670 -2.262 9.903 31 H5 U 3 H5 U 3 10.374 0.687 11.103 32 H6 U 3 H6 U 3 9.981 1.866 9.005 33 1H5* U 4 1H5* U 4 4.130 3.138 5.651 34 2H5* U 4 2H5* U 4 2.761 3.963 6.396 35 H4* U 4 H4* U 4 2.191 1.701 5.570 36 H3* U 4 H3* U 4 2.015 2.107 8.563 37 H2* U 4 1H2* U 4 0.921 -0.038 8.621 38 2HO* U 4 2HO* U 4 -0.347 0.117 6.721 39 H1* U 4 H1* U 4 2.710 -1.222 6.924 40 H3 U 4 H3 U 4 3.618 -3.042 10.995 41 H5 U 4 H5 U 4 5.554 0.664 11.076 42 H6 U 4 H6 U 4 4.435 1.259 8.989 43 1H5* C 5 1H5* C 5 -3.318 1.135 9.058 44 2H5* C 5 2H5* C 5 -1.901 0.818 10.066 45 H4* C 5 H4* C 5 -2.957 -1.040 7.885 46 H3* C 5 H3* C 5 -3.178 -0.968 10.896 47 H2* C 5 1H2* C 5 -3.052 -3.351 10.981 48 2HO* C 5 2HO* C 5 -4.305 -3.492 8.839 49 H1* C 5 H1* C 5 -0.958 -3.561 9.251 50 1H4 C 5 1H4 C 5 2.544 -1.479 14.288 51 2H4 C 5 2H4 C 5 2.276 -3.212 14.507 52 H5 C 5 H5 C 5 1.345 -0.220 12.606 53 H6 C 5 H6 C 5 -0.206 -0.392 10.753 54 1H5* A 6 1H5* A 6 -6.094 -3.812 10.230 55 2H5* A 6 2H5* A 6 -7.563 -3.432 11.147 56 H4* A 6 H4* A 6 -6.614 -5.592 11.832 57 H3* A 6 H3* A 6 -6.402 -3.410 13.928 58 H2* A 6 1H2* A 6 -5.585 -5.120 15.411 59 2HO* A 6 2HO* A 6 -6.986 -6.840 14.773 60 H1* A 6 H1* A 6 -3.891 -6.245 13.587 61 H8 A 6 H8 A 6 -3.795 -2.488 13.027 62 1H6 A 6 1H6 A 6 0.642 -2.698 17.477 63 2H6 A 6 2H6 A 6 -0.019 -1.678 16.201 64 H2 A 6 H2 A 6 -1.440 -6.502 17.465 65 1H5* C 7 1H5* C 7 -9.050 -5.165 17.944 66 2H5* C 7 2H5* C 7 -7.556 -4.264 17.640 67 H4* C 7 H4* C 7 -7.696 -7.253 18.218 68 H3* C 7 H3* C 7 -7.169 -4.732 19.808 69 H2* C 7 1H2* C 7 -5.631 -5.868 21.186 70 2HO* C 7 2HO* C 7 -6.826 -7.964 21.120 71 H1* C 7 H1* C 7 -4.261 -6.941 19.086 72 1H4 C 7 1H4 C 7 -2.263 -0.792 18.342 73 2H4 C 7 2H4 C 7 -1.501 -1.347 19.832 74 H5 C 7 H5 C 7 -3.984 -2.062 17.228 75 H6 C 7 H6 C 7 -5.273 -4.109 17.288 76 1H5* C 8 1H5* C 8 -9.124 -3.655 23.799 77 2H5* C 8 2H5* C 8 -7.954 -2.995 22.641 78 H4* C 8 H4* C 8 -7.231 -4.768 25.020 79 H3* C 8 H3* C 8 -7.216 -1.760 24.636 80 H2* C 8 1H2* C 8 -5.335 -1.675 26.127 81 2HO* C 8 2HO* C 8 -6.101 -3.422 27.559 82 H1* C 8 H1* C 8 -4.006 -3.716 24.900 83 1H4 C 8 1H4 C 8 -3.023 1.199 20.719 84 2H4 C 8 2H4 C 8 -1.888 1.367 22.079 85 H5 C 8 H5 C 8 -4.815 -0.424 20.819 86 H6 C 8 H6 C 8 -5.755 -2.250 22.129 87 1H5* U 9 1H5* U 9 -7.738 0.993 28.519 88 2H5* U 9 2H5* U 9 -7.232 1.139 26.827 89 H4* U 9 H4* U 9 -5.330 0.347 29.081 90 H3* U 9 H3* U 9 -6.167 2.993 27.913 91 H2* U 9 1H2* U 9 -3.998 3.842 28.068 92 2HO* U 9 2HO* U 9 -3.486 2.990 30.175 93 H1* U 9 H1* U 9 -2.723 1.506 27.270 94 H3 U 9 H3 U 9 -2.122 4.780 24.060 95 H5 U 9 H5 U 9 -5.551 2.698 22.950 96 H6 U 9 H6 U 9 -5.545 1.558 25.098 97 1H5* C 10 1H5* C 10 -5.255 6.534 31.450 98 2H5* C 10 2H5* C 10 -5.201 6.541 29.675 99 H4* C 10 H4* C 10 -2.782 6.225 31.506 100 H3* C 10 H3* C 10 -3.956 8.555 29.947 101 H2* C 10 1H2* C 10 -1.785 9.358 29.555 102 2HO* C 10 2HO* C 10 -1.128 8.726 31.846 103 H1* C 10 H1* C 10 -0.626 6.845 29.177 104 1H4 C 10 1H4 C 10 -2.687 8.195 23.160 105 2H4 C 10 2H4 C 10 -1.315 9.255 23.395 106 H5 C 10 H5 C 10 -3.650 6.899 24.906 107 H6 C 10 H6 C 10 -3.574 6.410 27.289 108 1H5* U 11 1H5* U 11 -2.650 11.511 31.659 109 2H5* U 11 2H5* U 11 -3.976 12.464 32.356 110 H4* U 11 H4* U 11 -3.130 13.687 30.458 111 H3* U 11 H3* U 11 -5.670 12.217 29.697 112 H2* U 11 1H2* U 11 -5.625 13.378 27.670 113 2HO* U 11 2HO* U 11 -5.071 15.454 28.786 114 H1* U 11 H1* U 11 -2.772 13.412 27.589 115 H3 U 11 H3 U 11 -3.174 11.056 23.779 116 H5 U 11 H5 U 11 -5.909 9.133 26.305 117 H6 U 11 H6 U 11 -5.188 10.589 28.137 118 1H5* A 12 1H5* A 12 -9.178 16.348 29.423 119 2H5* A 12 2H5* A 12 -9.334 14.817 28.550 120 H4* A 12 H4* A 12 -9.636 16.659 27.001 121 H3* A 12 H3* A 12 -7.021 15.171 26.658 122 H2* A 12 1H2* A 12 -6.663 16.479 24.705 123 2HO* A 12 2HO* A 12 -8.967 16.266 24.012 124 H1* A 12 H1* A 12 -7.735 18.831 25.749 125 H8 A 12 H8 A 12 -5.581 17.754 28.525 126 1H6 A 12 1H6 A 12 -1.387 19.894 26.834 127 2H6 A 12 2H6 A 12 -1.006 20.494 25.215 128 H2 A 12 H2 A 12 -4.316 19.857 22.559 129 1H5* A 13 1H5* A 13 -5.954 12.391 23.308 130 2H5* A 13 2H5* A 13 -5.391 13.371 24.680 131 H4* A 13 H4* A 13 -5.687 14.500 21.868 132 H3* A 13 H3* A 13 -3.268 13.316 23.251 133 H2* A 13 1H2* A 13 -1.953 14.804 21.918 134 2HO* A 13 2HO* A 13 -3.133 14.665 19.937 135 H1* A 13 H1* A 13 -3.632 16.935 22.377 136 H8 A 13 H8 A 13 -3.463 15.221 25.697 137 1H6 A 13 1H6 A 13 0.868 17.254 27.173 138 2H6 A 13 2H6 A 13 2.053 18.168 26.232 139 H2 A 13 H2 A 13 0.804 18.486 22.137 140 1H5* C 14 1H5* C 14 -0.109 11.687 19.451 141 2H5* C 14 2H5* C 14 0.163 12.182 21.131 142 H4* C 14 H4* C 14 0.156 14.028 18.693 143 H3* C 14 H3* C 14 2.259 12.842 20.507 144 H2* C 14 1H2* C 14 3.557 14.801 20.420 145 2HO* C 14 2HO* C 14 2.907 15.221 18.087 146 H1* C 14 H1* C 14 1.490 16.498 20.902 147 1H4 C 14 1H4 C 14 3.585 14.864 26.608 148 2H4 C 14 2H4 C 14 2.150 13.870 26.859 149 H5 C 14 H5 C 14 0.541 13.487 25.068 150 H6 C 14 H6 C 14 0.086 13.866 22.737 151 1H5* C 15 1H5* C 15 5.055 13.619 19.011 152 2H5* C 15 2H5* C 15 6.163 12.302 18.588 153 H4* C 15 H4* C 15 6.991 13.584 20.522 154 H3* C 15 H3* C 15 6.051 10.775 21.169 155 H2* C 15 1H2* C 15 6.939 11.124 23.371 156 2HO* C 15 2HO* C 15 8.861 12.347 22.543 157 H1* C 15 H1* C 15 5.974 13.702 23.600 158 1H4 C 15 1H4 C 15 0.889 9.812 25.167 159 2H4 C 15 2H4 C 15 1.811 10.146 26.601 160 H5 C 15 H5 C 15 1.746 10.484 22.942 161 H6 C 15 H6 C 15 3.567 11.630 21.798 162 1H5* G 16 1H5* G 16 7.669 7.196 21.997 163 2H5* G 16 2H5* G 16 6.300 8.291 21.737 164 H4* G 16 H4* G 16 7.625 8.318 24.441 165 H3* G 16 H3* G 16 5.818 6.137 23.388 166 H2* G 16 1H2* G 16 5.041 5.887 25.668 167 2HO* G 16 2HO* G 16 5.884 7.144 27.376 168 H1* G 16 H1* G 16 4.525 8.560 25.887 169 H8 G 16 H8 G 16 3.842 8.195 22.293 170 H1 G 16 H1 G 16 -0.465 4.935 25.829 171 1H2 G 16 1H2 G 16 1.808 5.519 28.346 172 2H2 G 16 2H2 G 16 0.286 4.749 27.896 173 1H5* G 17 1H5* G 17 7.181 4.561 26.878 174 2H5* G 17 2H5* G 17 7.927 2.976 26.626 175 H4* G 17 H4* G 17 6.298 2.871 28.431 176 H3* G 17 H3* G 17 5.482 1.403 25.910 177 H2* G 17 1H2* G 17 3.674 0.478 27.223 178 2HO* G 17 2HO* G 17 5.105 0.516 29.265 179 H1* G 17 H1* G 17 2.916 2.896 28.202 180 H8 G 17 H8 G 17 4.106 3.945 24.850 181 H1 G 17 H1 G 17 -1.333 0.496 24.568 182 1H2 G 17 1H2 G 17 -1.557 -0.639 26.432 183 2H2 G 17 2H2 G 17 -0.441 -0.361 27.779 184 1H5* G 18 1H5* G 18 4.969 -1.543 28.765 185 2H5* G 18 2H5* G 18 5.787 -3.031 28.271 186 H4* G 18 H4* G 18 3.411 -3.412 28.809 187 H3* G 18 H3* G 18 4.198 -3.806 25.910 188 H2* G 18 1H2* G 18 2.007 -4.710 25.574 189 2HO* G 18 2HO* G 18 2.079 -5.735 27.845 190 H1* G 18 H1* G 18 0.728 -2.749 27.042 191 H8 G 18 H8 G 18 3.224 -0.746 25.186 192 H1 G 18 H1 G 18 -1.605 -3.028 21.554 193 1H2 G 18 1H2 G 18 -2.422 -4.849 22.562 194 2H2 G 18 2H2 G 18 -1.857 -5.258 24.185 195 1H5* U 19 2H5* U 19 2.226 -7.453 26.319 196 2H5* U 19 1H5* U 19 3.373 -8.725 25.868 197 H4* U 19 H4* U 19 1.338 -8.893 24.520 198 H3* U 19 H3* U 19 3.816 -7.944 23.084 199 H2* U 19 1H2* U 19 1.490 -8.987 21.492 200 2HO* U 19 2HO* U 19 3.773 -8.308 20.842 201 H1* U 19 H1* U 19 0.138 -7.469 22.284 202 H3 U 19 H3 U 19 0.258 -4.566 18.815 203 H5 U 19 H5 U 19 3.077 -3.004 21.504 204 H6 U 19 H6 U 19 2.686 -4.928 22.970 205 1H5* G 20 1H5* G 20 2.706 -12.448 20.359 206 2H5* G 20 2H5* G 20 2.967 -10.702 20.218 207 H4* G 20 H4* G 20 0.355 -12.122 19.511 208 H3* G 20 H3* G 20 2.666 -11.236 17.767 209 H2* G 20 1H2* G 20 1.072 -10.950 15.996 210 2HO* G 20 2HO* G 20 -0.284 -12.757 16.422 211 H1* G 20 H1* G 20 -0.674 -9.566 17.553 212 H8 G 20 H8 G 20 2.788 -8.739 18.756 213 H1 G 20 H1 G 20 0.878 -5.262 13.682 214 1H2 G 20 1H2 G 20 -0.767 -6.303 12.663 215 2H2 G 20 2H2 G 20 -1.432 -7.798 13.336 216 1H5* A 21 1H5* A 21 4.121 -13.585 14.058 217 2H5* A 21 2H5* A 21 4.812 -12.001 14.417 218 H4* A 21 H4* A 21 1.993 -12.547 13.382 219 H3* A 21 H3* A 21 4.485 -11.235 12.276 220 H2* A 21 1H2* A 21 3.061 -9.921 10.861 221 2HO* A 21 2HO* A 21 1.495 -11.584 10.365 222 H1* A 21 H1* A 21 1.312 -9.301 12.883 223 H8 A 21 H8 A 21 4.602 -9.406 14.637 224 1H6 A 21 1H6 A 21 5.338 -3.561 12.539 225 2H6 A 21 2H6 A 21 6.028 -4.792 13.595 226 H2 A 21 H2 A 21 1.968 -5.310 10.412 227 1H5* G 22 1H5* G 22 4.472 -11.998 7.134 228 2H5* G 22 2H5* G 22 5.036 -10.700 8.201 229 H4* G 22 H4* G 22 2.308 -10.809 6.838 230 H3* G 22 H3* G 22 4.913 -9.407 6.246 231 H2* G 22 1H2* G 22 3.776 -7.419 5.603 232 2HO* G 22 2HO* G 22 1.928 -8.836 4.661 233 H1* G 22 H1* G 22 2.060 -7.355 7.708 234 H8 G 22 H8 G 22 4.776 -8.793 9.639 235 H1 G 22 H1 G 22 6.073 -2.727 7.907 236 1H2 G 22 1H2 G 22 4.886 -2.220 6.107 237 2H2 G 22 2H2 G 22 3.691 -3.369 5.502 238 1H5* C 23 1H5* C 23 3.289 -8.046 2.937 239 2H5* C 23 2H5* C 23 4.230 -8.513 1.511 240 H4* C 23 H4* C 23 4.104 -6.093 1.657 241 H3* C 23 H3* C 23 6.846 -7.202 2.308 242 H2* C 23 1H2* C 23 7.620 -4.916 2.310 243 2HO* C 23 2HO* C 23 5.994 -4.360 0.510 244 H1* C 23 H1* C 23 5.526 -3.991 3.801 245 1H4 C 23 1H4 C 23 9.078 -6.812 8.493 246 2H4 C 23 2H4 C 23 9.631 -5.144 8.299 247 H5 C 23 H5 C 23 7.537 -7.826 6.906 248 H6 C 23 H6 C 23 6.153 -7.385 4.957 249 1H5* C 24 1H5* C 24 7.693 -4.251 -0.726 250 2H5* C 24 2H5* C 24 8.783 -4.992 -1.905 251 H4* C 24 H4* C 24 9.749 -2.922 -1.080 252 H3* C 24 H3* C 24 11.168 -5.407 -0.065 253 H2* C 24 1H2* C 24 12.834 -3.956 0.815 254 2HO* C 24 2HO* C 24 12.757 -2.474 -1.096 255 H1* C 24 H1* C 24 11.023 -2.085 1.766 256 1H4 C 24 1H4 C 24 11.348 -6.890 6.273 257 2H4 C 24 2H4 C 24 12.472 -5.602 6.719 258 H5 C 24 H5 C 24 10.153 -6.843 4.148 259 H6 C 24 H6 C 24 9.793 -5.538 2.114 260 1H GLU 8 1H GLU 8 -7.472 0.817 8.599 261 2H GLU 8 2H GLU 8 -5.908 1.049 8.218 262 3H GLU 8 3H GLU 8 -6.974 0.646 7.042 263 HA GLU 8 HA GLU 8 -6.379 3.018 6.952 264 1HB GLU 8 2HB GLU 8 -9.274 2.397 7.678 265 2HB GLU 8 1HB GLU 8 -8.710 3.941 7.029 266 1HG GLU 8 2HG GLU 8 -7.856 2.776 4.999 267 2HG GLU 8 1HG GLU 8 -8.502 1.252 5.613 268 H SER 9 H SER 9 -6.071 4.976 8.033 269 HA SER 9 HA SER 9 -5.286 4.986 10.638 270 1HB SER 9 2HB SER 9 -6.419 7.388 9.167 271 2HB SER 9 1HB SER 9 -5.280 7.409 10.528 272 HG SER 9 HG SER 9 -4.213 7.612 8.501 273 H LYS 10 H LYS 10 -8.499 6.033 9.557 274 HA LYS 10 HA LYS 10 -9.548 6.778 12.167 275 1HB LYS 10 2HB LYS 10 -10.913 6.085 9.545 276 2HB LYS 10 1HB LYS 10 -11.726 6.819 10.936 277 1HG LYS 10 2HG LYS 10 -10.256 8.805 10.779 278 2HG LYS 10 1HG LYS 10 -9.438 8.102 9.370 279 1HD LYS 10 2HD LYS 10 -11.597 8.065 8.136 280 2HD LYS 10 1HD LYS 10 -12.397 8.821 9.532 281 1HE LYS 10 2HE LYS 10 -10.882 10.776 9.346 282 2HE LYS 10 1HE LYS 10 -10.060 10.020 7.974 283 1HZ LYS 10 1HZ LYS 10 -12.926 10.814 8.012 284 2HZ LYS 10 2HZ LYS 10 -12.164 10.115 6.745 285 3HZ LYS 10 3HZ LYS 10 -11.736 11.611 7.231 286 H GLY 11 H GLY 11 -9.009 3.711 10.838 287 1HA GLY 11 2HA GLY 11 -11.045 2.331 12.543 288 2HA GLY 11 1HA GLY 11 -10.237 1.653 11.134 289 H THR 12 H THR 12 -7.812 3.251 12.722 290 HA THR 12 HA THR 12 -6.486 0.935 13.744 291 HB THR 12 HB THR 12 -4.978 2.519 14.913 292 HG1 THR 12 HG1 THR 12 -6.417 4.632 13.774 293 1HG2 THR 12 1HG2 THR 12 -4.352 2.148 12.654 294 2HG2 THR 12 2HG2 THR 12 -4.229 3.888 12.935 295 3HG2 THR 12 3HG2 THR 12 -5.614 3.227 12.034 296 H ALA 13 H ALA 13 -6.028 0.266 15.905 297 HA ALA 13 HA ALA 13 -8.114 0.506 17.850 298 1HB ALA 13 1HB ALA 13 -6.596 -0.648 19.333 299 2HB ALA 13 2HB ALA 13 -5.208 -0.263 18.288 300 3HB ALA 13 3HB ALA 13 -6.490 -1.367 17.720 301 H LYS 14 H LYS 14 -5.256 2.467 17.245 302 HA LYS 14 HA LYS 14 -5.278 4.180 19.564 303 1HB LYS 14 2HB LYS 14 -4.476 4.756 16.676 304 2HB LYS 14 1HB LYS 14 -4.176 5.837 18.026 305 1HG LYS 14 2HG LYS 14 -2.997 3.034 17.736 306 2HG LYS 14 1HG LYS 14 -2.199 4.555 17.337 307 1HD LYS 14 2HD LYS 14 -2.597 5.248 19.792 308 2HD LYS 14 1HD LYS 14 -2.987 3.538 20.082 309 1HE LYS 14 2HE LYS 14 -0.753 2.892 19.187 310 2HE LYS 14 1HE LYS 14 -0.400 4.591 18.853 311 1HZ LYS 14 1HZ LYS 14 0.617 4.017 20.920 312 2HZ LYS 14 2HZ LYS 14 -0.730 3.367 21.545 313 3HZ LYS 14 3HZ LYS 14 -0.640 4.981 21.313 314 H SER 15 H SER 15 -6.808 4.717 16.351 315 HA SER 15 HA SER 15 -8.275 7.048 17.105 316 1HB SER 15 2HB SER 15 -7.833 6.291 14.746 317 2HB SER 15 1HB SER 15 -9.032 5.010 14.975 318 HG SER 15 HG SER 15 -9.433 7.840 15.111 319 H ARG 16 H ARG 16 -9.275 3.626 17.071 320 HA ARG 16 HA ARG 16 -11.954 3.943 17.994 321 1HB ARG 16 2HB ARG 16 -11.008 1.961 16.903 322 2HB ARG 16 1HB ARG 16 -10.014 1.618 18.323 323 1HG ARG 16 2HG ARG 16 -11.894 1.000 19.633 324 2HG ARG 16 1HG ARG 16 -13.035 1.788 18.534 325 1HD ARG 16 2HD ARG 16 -13.096 -0.687 18.318 326 2HD ARG 16 1HD ARG 16 -12.699 0.142 16.820 327 HE ARG 16 HE ARG 16 -10.633 -0.898 16.768 328 1HH1 ARG 16 1HH1 ARG 16 -11.833 -1.395 20.064 329 2HH1 ARG 16 2HH1 ARG 16 -10.549 -2.581 20.335 330 1HH2 ARG 16 1HH2 ARG 16 -9.129 -2.482 17.311 331 2HH2 ARG 16 2HH2 ARG 16 -9.196 -3.061 18.992 332 H TYR 17 H TYR 17 -8.986 3.420 19.933 333 HA TYR 17 HA TYR 17 -10.228 3.680 22.517 334 1HB TYR 17 2HB TYR 17 -8.024 2.754 22.324 335 2HB TYR 17 1HB TYR 17 -7.409 4.190 21.520 336 HD1 TYR 17 HD1 TYR 17 -6.648 6.105 22.736 337 HD2 TYR 17 HD2 TYR 17 -8.658 2.881 24.789 338 HE1 TYR 17 HE1 TYR 17 -5.984 7.078 24.926 339 HE2 TYR 17 HE2 TYR 17 -7.985 3.855 26.974 340 HH TYR 17 HH TYR 17 -6.799 5.521 28.045 341 H LYS 18 H LYS 18 -8.650 6.162 20.424 342 HA LYS 18 HA LYS 18 -9.074 8.375 22.134 343 1HB LYS 18 2HB LYS 18 -7.585 8.358 20.177 344 2HB LYS 18 1HB LYS 18 -8.981 8.375 19.090 345 1HG LYS 18 2HG LYS 18 -9.692 10.554 19.940 346 2HG LYS 18 1HG LYS 18 -8.427 10.541 21.176 347 1HD LYS 18 2HD LYS 18 -7.900 10.527 18.167 348 2HD LYS 18 1HD LYS 18 -7.955 11.987 19.173 349 1HE LYS 18 2HE LYS 18 -6.126 11.097 20.595 350 2HE LYS 18 1HE LYS 18 -6.041 9.649 19.589 351 1HZ LYS 18 1HZ LYS 18 -4.381 11.233 18.966 352 2HZ LYS 18 2HZ LYS 18 -5.481 12.411 18.664 353 3HZ LYS 18 3HZ LYS 18 -5.425 11.073 17.708 354 H ALA 19 H ALA 19 -11.344 7.043 19.719 355 HA ALA 19 HA ALA 19 -13.423 8.955 20.067 356 1HB ALA 19 1HB ALA 19 -13.647 5.970 19.479 357 2HB ALA 19 2HB ALA 19 -13.391 7.258 18.281 358 3HB ALA 19 3HB ALA 19 -14.904 7.192 19.206 359 H ARG 20 H ARG 20 -12.954 5.864 21.830 360 HA ARG 20 HA ARG 20 -15.046 6.153 23.756 361 1HB ARG 20 2HB ARG 20 -13.807 4.057 23.274 362 2HB ARG 20 1HB ARG 20 -12.362 4.727 24.036 363 1HG ARG 20 2HG ARG 20 -13.559 4.880 26.203 364 2HG ARG 20 1HG ARG 20 -15.022 4.228 25.438 365 1HD ARG 20 2HD ARG 20 -13.832 2.144 24.895 366 2HD ARG 20 1HD ARG 20 -12.333 2.782 25.566 367 HE ARG 20 HE ARG 20 -14.666 1.748 27.036 368 1HH1 ARG 20 1HH1 ARG 20 -11.702 3.582 27.437 369 2HH1 ARG 20 2HH1 ARG 20 -11.664 3.287 29.154 370 1HH2 ARG 20 1HH2 ARG 20 -14.547 1.418 29.204 371 2HH2 ARG 20 2HH2 ARG 20 -13.228 2.096 30.118 372 H ARG 21 H ARG 21 -11.679 7.206 23.941 373 HA ARG 21 HA ARG 21 -11.658 8.411 26.527 374 1HB ARG 21 2HB ARG 21 -9.725 7.961 24.806 375 2HB ARG 21 1HB ARG 21 -10.132 9.481 24.104 376 1HG ARG 21 2HG ARG 21 -8.372 9.980 25.551 377 2HG ARG 21 1HG ARG 21 -9.824 10.586 26.350 378 1HD ARG 21 2HD ARG 21 -9.799 8.366 27.688 379 2HD ARG 21 1HD ARG 21 -8.169 8.122 27.029 380 HE ARG 21 HE ARG 21 -8.556 10.763 28.227 381 1HH1 ARG 21 1HH1 ARG 21 -7.541 7.466 29.101 382 2HH1 ARG 21 2HH1 ARG 21 -6.853 8.121 30.594 383 1HH2 ARG 21 1HH2 ARG 21 -7.691 11.328 30.197 384 2HH2 ARG 21 2HH2 ARG 21 -6.858 10.046 31.090 385 H ALA 22 H ALA 22 -11.888 10.039 23.490 386 HA ALA 22 HA ALA 22 -12.455 12.633 24.312 387 1HB ALA 22 1HB ALA 22 -13.423 11.310 21.746 388 2HB ALA 22 2HB ALA 22 -11.824 12.042 22.023 389 3HB ALA 22 3HB ALA 22 -13.276 13.058 22.026 390 H GLU 23 H GLU 23 -14.976 10.141 23.705 391 HA GLU 23 HA GLU 23 -17.219 11.882 24.074 392 1HB GLU 23 2HB GLU 23 -16.884 8.890 24.451 393 2HB GLU 23 1HB GLU 23 -18.436 9.703 24.647 394 1HG GLU 23 2HG GLU 23 -16.789 9.827 22.085 395 2HG GLU 23 1HG GLU 23 -18.066 8.659 22.390 396 H LEU 24 H LEU 24 -15.128 10.452 26.548 397 HA LEU 24 HA LEU 24 -16.957 10.921 28.748 398 1HB LEU 24 2HB LEU 24 -15.037 9.347 28.838 399 2HB LEU 24 1HB LEU 24 -13.922 10.708 28.712 400 HG LEU 24 HG LEU 24 -14.710 11.591 30.887 401 1HD1 LEU 24 1HD1 LEU 24 -16.402 9.050 30.972 402 2HD1 LEU 24 2HD1 LEU 24 -17.007 10.725 30.974 403 3HD1 LEU 24 3HD1 LEU 24 -16.088 10.122 32.356 404 1HD2 LEU 24 1HD2 LEU 24 -12.789 10.054 30.771 405 2HD2 LEU 24 2HD2 LEU 24 -13.880 8.664 30.966 406 3HD2 LEU 24 3HD2 LEU 24 -13.694 9.848 32.279 407 H ILE 25 H ILE 25 -14.615 12.942 27.051 408 HA ILE 25 HA ILE 25 -14.736 15.192 28.914 409 HB ILE 25 HB ILE 25 -13.646 14.918 26.082 410 1HG1 ILE 25 2HG1 ILE 25 -11.468 15.404 27.326 411 2HG1 ILE 25 1HG1 ILE 25 -12.332 15.131 28.834 412 1HG2 ILE 25 1HG2 ILE 25 -12.566 17.133 26.435 413 2HG2 ILE 25 2HG2 ILE 25 -13.526 17.347 27.916 414 3HG2 ILE 25 3HG2 ILE 25 -14.311 17.250 26.320 415 1HD1 ILE 25 1HD1 ILE 25 -10.937 13.211 27.977 416 2HD1 ILE 25 2HD1 ILE 25 -12.035 13.078 26.595 417 3HD1 ILE 25 3HD1 ILE 25 -12.619 12.773 28.255 418 H ALA 26 H ALA 26 -16.733 14.097 26.266 419 HA ALA 26 HA ALA 26 -18.311 16.580 26.130 420 1HB ALA 26 1HB ALA 26 -19.744 15.296 24.621 421 2HB ALA 26 2HB ALA 26 -18.868 13.803 25.001 422 3HB ALA 26 3HB ALA 26 -18.042 15.127 24.150 423 H GLU 27 H GLU 27 -18.809 13.275 27.476 424 HA GLU 27 HA GLU 27 -21.386 13.864 28.635 425 1HB GLU 27 2HB GLU 27 -19.392 11.608 29.056 426 2HB GLU 27 1HB GLU 27 -20.959 11.688 29.878 427 1HG GLU 27 2HG GLU 27 -22.141 11.750 27.725 428 2HG GLU 27 1HG GLU 27 -20.610 11.699 26.851 429 H ARG 28 H ARG 28 -18.148 14.122 29.970 430 HA ARG 28 HA ARG 28 -17.292 14.772 31.992 431 1HB ARG 28 2HB ARG 28 -19.583 16.766 31.821 432 2HB ARG 28 1HB ARG 28 -18.100 16.943 32.779 433 1HG ARG 28 2HG ARG 28 -16.748 16.800 30.684 434 2HG ARG 28 1HG ARG 28 -18.250 16.711 29.747 435 1HD ARG 28 2HD ARG 28 -18.921 18.932 30.622 436 2HD ARG 28 1HD ARG 28 -17.358 19.045 31.467 437 HE ARG 28 HE ARG 28 -16.875 18.394 28.736 438 1HH1 ARG 28 1HH2 ARG 28 -18.011 21.195 30.507 439 2HH1 ARG 28 2HH2 ARG 28 -17.463 22.305 29.274 440 1HH2 ARG 28 1HH1 ARG 28 -16.202 19.829 27.233 441 2HH2 ARG 28 2HH1 ARG 28 -16.458 21.540 27.459 442 H ARG 29 H ARG 29 -18.402 12.572 32.465 443 HA ARG 29 HA ARG 29 -20.401 12.254 34.480 444 1HB ARG 29 2HB ARG 29 -17.971 10.501 33.922 445 2HB ARG 29 1HB ARG 29 -19.372 10.048 34.892 446 1HG ARG 29 2HG ARG 29 -20.839 10.332 32.874 447 2HG ARG 29 1HG ARG 29 -19.389 10.663 31.902 448 1HD ARG 29 2HD ARG 29 -18.467 8.438 32.572 449 2HD ARG 29 1HD ARG 29 -19.963 8.119 33.472 450 HE ARG 29 HE ARG 29 -20.380 8.785 30.627 451 1HH1 ARG 29 1HH1 ARG 29 -19.840 6.051 32.769 452 2HH1 ARG 29 2HH1 ARG 29 -20.515 4.949 31.593 453 1HH2 ARG 29 1HH2 ARG 29 -21.125 7.459 29.307 454 2HH2 ARG 29 2HH2 ARG 29 -21.254 5.718 29.615 Start of MODEL 6 1 1H5* G 1 2H5* G 1 14.156 -11.860 -1.209 2 2H5* G 1 1H5* G 1 15.285 -11.201 -2.392 3 H4* G 1 H4* G 1 16.624 -10.163 -0.590 4 H3* G 1 H3* G 1 14.204 -9.299 -1.463 5 H2* G 1 1H2* G 1 12.757 -10.052 0.037 6 2HO* G 1 2HO* G 1 12.994 -7.816 0.787 7 H1* G 1 H1* G 1 14.435 -10.202 2.450 8 H8 G 1 H8 G 1 14.747 -12.690 3.414 9 H1 G 1 H1 G 1 8.915 -13.800 0.870 10 1H2 G 1 1H2 G 1 8.643 -12.437 -0.889 11 2H2 G 1 2H2 G 1 9.966 -11.375 -1.372 12 1H5* G 2 2H5* G 2 12.709 -8.032 -2.409 13 2H5* G 2 1H5* G 2 12.203 -6.360 -2.643 14 H4* G 2 H4* G 2 10.332 -7.999 -2.342 15 H3* G 2 H3* G 2 10.558 -5.787 -0.296 16 H2* G 2 1H2* G 2 8.457 -6.639 0.613 17 2HO* G 2 2HO* G 2 7.580 -8.594 -0.408 18 H1* G 2 H1* G 2 10.461 -7.577 1.248 19 H8 G 2 H8 G 2 11.353 -9.696 2.377 20 H1 G 2 H1 G 2 5.233 -11.701 2.655 21 1H2 G 2 1H2 G 2 4.113 -10.822 0.953 22 2H2 G 2 2H2 G 2 4.931 -9.744 -0.183 23 1H5* U 3 1H5* U 3 6.839 -2.777 0.114 24 2H5* U 3 2H5* U 3 7.186 -3.651 1.599 25 H4* U 3 H4* U 3 5.445 -4.550 -0.720 26 H3* U 3 H3* U 3 5.158 -4.177 2.275 27 H2* U 3 1H2* U 3 3.338 -5.752 2.250 28 2HO* U 3 2HO* U 3 2.742 -5.014 -0.079 29 H1* U 3 H1* U 3 4.746 -7.586 0.830 30 H3 U 3 H3 U 3 4.900 -8.989 5.202 31 H5 U 3 H5 U 3 8.329 -6.681 4.630 32 H6 U 3 H6 U 3 7.433 -5.908 2.506 33 1H5* U 4 1H5* U 4 1.179 -4.203 0.973 34 2H5* U 4 2H5* U 4 0.295 -2.866 1.713 35 H4* U 4 H4* U 4 -0.849 -4.988 2.050 36 H3* U 4 H3* U 4 0.328 -3.872 4.612 37 H2* U 4 1H2* U 4 -1.151 -5.492 5.679 38 2HO* U 4 2HO* U 4 -2.863 -5.270 3.949 39 H1* U 4 H1* U 4 -0.326 -7.488 4.001 40 H3 U 4 H3 U 4 1.399 -8.106 8.226 41 H5 U 4 H5 U 4 4.081 -5.494 6.367 42 H6 U 4 H6 U 4 2.539 -5.296 4.476 43 1H5* C 5 1H5* C 5 -3.983 -4.126 5.069 44 2H5* C 5 2H5* C 5 -4.545 -2.867 6.174 45 H4* C 5 H4* C 5 -5.228 -5.199 6.780 46 H3* C 5 H3* C 5 -3.556 -3.673 8.780 47 H2* C 5 1H2* C 5 -4.225 -5.436 10.320 48 2HO* C 5 2HO* C 5 -5.693 -7.009 9.819 49 H1* C 5 H1* C 5 -3.487 -7.398 8.570 50 1H4 C 5 1H4 C 5 1.936 -4.543 11.114 51 2H4 C 5 2H4 C 5 1.313 -5.696 12.305 52 H5 C 5 H5 C 5 0.688 -4.072 9.039 53 H6 C 5 H6 C 5 -1.298 -4.623 7.795 54 1H5* A 6 1H5* A 6 -7.305 -4.882 10.338 55 2H5* A 6 2H5* A 6 -8.025 -3.791 11.521 56 H4* A 6 H4* A 6 -7.832 -6.177 12.258 57 H3* A 6 H3* A 6 -6.356 -4.100 13.883 58 H2* A 6 1H2* A 6 -6.084 -5.895 15.525 59 2HO* A 6 2HO* A 6 -8.230 -6.944 14.756 60 H1* A 6 H1* A 6 -5.053 -7.576 13.672 61 H8 A 6 H8 A 6 -3.854 -4.400 12.190 62 1H6 A 6 1H6 A 6 0.216 -4.189 16.957 63 2H6 A 6 2H6 A 6 -0.153 -3.476 15.386 64 H2 A 6 H2 A 6 -2.771 -7.181 17.897 65 1H5* C 7 1H5* C 7 -8.701 -6.337 16.585 66 2H5* C 7 2H5* C 7 -9.771 -5.273 17.505 67 H4* C 7 H4* C 7 -8.579 -6.920 18.943 68 H3* C 7 H3* C 7 -8.065 -3.978 19.321 69 H2* C 7 1H2* C 7 -6.707 -4.481 21.207 70 2HO* C 7 2HO* C 7 -8.040 -6.183 22.078 71 H1* C 7 H1* C 7 -5.393 -6.591 20.052 72 1H4 C 7 1H4 C 7 -2.131 -1.539 17.502 73 2H4 C 7 2H4 C 7 -1.508 -1.797 19.135 74 H5 C 7 H5 C 7 -4.069 -2.739 16.676 75 H6 C 7 H6 C 7 -5.715 -4.433 17.232 76 1H5* C 8 1H5* C 8 -9.719 -2.952 24.160 77 2H5* C 8 2H5* C 8 -8.574 -2.142 23.071 78 H4* C 8 H4* C 8 -7.847 -4.430 24.962 79 H3* C 8 H3* C 8 -7.667 -1.425 25.208 80 H2* C 8 1H2* C 8 -5.548 -1.617 26.260 81 2HO* C 8 2HO* C 8 -6.251 -3.509 27.586 82 H1* C 8 H1* C 8 -4.594 -3.697 24.712 83 1H4 C 8 1H4 C 8 -2.723 0.607 20.481 84 2H4 C 8 2H4 C 8 -1.470 0.559 21.737 85 H5 C 8 H5 C 8 -4.938 -0.209 20.855 86 H6 C 8 H6 C 8 -6.271 -1.636 22.311 87 1H5* U 9 1H5* U 9 -7.696 0.981 28.908 88 2H5* U 9 2H5* U 9 -7.275 0.845 27.189 89 H4* U 9 H4* U 9 -5.282 0.209 29.399 90 H3* U 9 H3* U 9 -5.903 2.857 28.079 91 H2* U 9 1H2* U 9 -3.580 3.374 28.086 92 2HO* U 9 2HO* U 9 -3.106 2.554 30.222 93 H1* U 9 H1* U 9 -2.735 0.840 27.370 94 H3 U 9 H3 U 9 -1.753 3.641 23.878 95 H5 U 9 H5 U 9 -5.613 2.268 23.142 96 H6 U 9 H6 U 9 -5.714 1.365 25.406 97 1H5* C 10 1H5* C 10 -4.403 6.532 31.280 98 2H5* C 10 2H5* C 10 -4.503 6.450 29.517 99 H4* C 10 H4* C 10 -1.980 6.370 31.209 100 H3* C 10 H3* C 10 -3.432 8.391 29.509 101 H2* C 10 1H2* C 10 -1.491 9.182 28.500 102 2HO* C 10 2HO* C 10 -0.308 8.984 30.670 103 H1* C 10 H1* C 10 -0.217 6.793 28.178 104 1H4 C 10 1H4 C 10 -3.784 5.920 22.921 105 2H4 C 10 2H4 C 10 -2.511 7.075 22.535 106 H5 C 10 H5 C 10 -4.339 5.455 25.268 107 H6 C 10 H6 C 10 -3.575 5.739 27.557 108 1H5* U 11 1H5* U 11 -2.001 11.731 30.909 109 2H5* U 11 2H5* U 11 -3.346 12.575 31.697 110 H4* U 11 H4* U 11 -2.880 13.826 29.746 111 H3* U 11 H3* U 11 -5.191 11.964 29.119 112 H2* U 11 1H2* U 11 -5.387 13.084 27.082 113 2HO* U 11 2HO* U 11 -5.142 15.229 28.213 114 H1* U 11 H1* U 11 -2.586 13.645 26.939 115 H3 U 11 H3 U 11 -2.625 11.516 22.995 116 H5 U 11 H5 U 11 -4.867 8.930 25.417 117 H6 U 11 H6 U 11 -4.393 10.373 27.349 118 1H5* A 12 1H5* A 12 -9.352 15.413 29.035 119 2H5* A 12 2H5* A 12 -9.135 13.955 28.052 120 H4* A 12 H4* A 12 -9.885 15.756 26.635 121 H3* A 12 H3* A 12 -7.018 14.898 26.244 122 H2* A 12 1H2* A 12 -6.847 16.438 24.441 123 2HO* A 12 2HO* A 12 -9.047 15.915 23.613 124 H1* A 12 H1* A 12 -8.231 18.490 25.626 125 H8 A 12 H8 A 12 -6.287 17.284 28.520 126 1H6 A 12 1H6 A 12 -2.146 19.925 27.559 127 2H6 A 12 2H6 A 12 -1.677 20.778 26.083 128 H2 A 12 H2 A 12 -4.652 20.260 23.037 129 1H5* A 13 1H5* A 13 -5.456 12.749 22.612 130 2H5* A 13 2H5* A 13 -5.047 13.622 24.105 131 H4* A 13 H4* A 13 -5.558 15.063 21.475 132 H3* A 13 H3* A 13 -3.000 13.950 22.641 133 H2* A 13 1H2* A 13 -1.852 15.771 21.612 134 2HO* A 13 2HO* A 13 -3.084 15.794 19.611 135 H1* A 13 H1* A 13 -3.721 17.633 22.367 136 H8 A 13 H8 A 13 -3.489 15.455 25.373 137 1H6 A 13 1H6 A 13 0.512 17.691 27.382 138 2H6 A 13 2H6 A 13 1.641 18.838 26.648 139 H2 A 13 H2 A 13 0.581 19.570 22.550 140 1H5* C 14 1H5* C 14 0.357 13.076 18.935 141 2H5* C 14 2H5* C 14 0.403 13.325 20.688 142 H4* C 14 H4* C 14 0.532 15.525 18.564 143 H3* C 14 H3* C 14 2.529 14.228 20.424 144 H2* C 14 1H2* C 14 3.665 16.250 20.741 145 2HO* C 14 2HO* C 14 3.230 16.988 18.451 146 H1* C 14 H1* C 14 1.424 17.696 21.247 147 1H4 C 14 1H4 C 14 1.828 14.215 26.780 148 2H4 C 14 2H4 C 14 3.156 15.376 26.831 149 H5 C 14 H5 C 14 0.433 13.974 24.796 150 H6 C 14 H6 C 14 0.130 14.686 22.516 151 1H5* C 15 1H5* C 15 5.279 14.970 19.773 152 2H5* C 15 2H5* C 15 6.495 13.735 19.417 153 H4* C 15 H4* C 15 6.611 14.483 21.768 154 H3* C 15 H3* C 15 5.612 11.647 21.397 155 H2* C 15 1H2* C 15 5.828 11.431 23.786 156 2HO* C 15 2HO* C 15 7.823 12.750 23.930 157 H1* C 15 H1* C 15 4.648 13.847 24.309 158 1H4 C 15 1H4 C 15 -0.202 9.602 22.947 159 2H4 C 15 2H4 C 15 0.143 9.441 24.665 160 H5 C 15 H5 C 15 1.176 10.902 21.468 161 H6 C 15 H6 C 15 3.112 12.355 21.343 162 1H5* G 16 1H5* G 16 7.968 7.936 22.835 163 2H5* G 16 2H5* G 16 6.403 8.439 22.167 164 H4* G 16 H4* G 16 7.026 8.970 25.080 165 H3* G 16 H3* G 16 6.138 6.361 23.859 166 H2* G 16 1H2* G 16 4.942 5.983 25.918 167 2HO* G 16 2HO* G 16 6.586 6.932 27.332 168 H1* G 16 H1* G 16 3.896 8.538 25.995 169 H8 G 16 H8 G 16 3.611 7.994 22.398 170 H1 G 16 H1 G 16 -0.293 4.031 25.678 171 1H2 G 16 1H2 G 16 1.624 5.035 28.336 172 2H2 G 16 2H2 G 16 0.261 4.057 27.801 173 1H5* G 17 1H5* G 17 7.812 2.526 26.698 174 2H5* G 17 2H5* G 17 6.499 2.734 25.525 175 H4* G 17 H4* G 17 6.242 3.151 28.539 176 H3* G 17 H3* G 17 5.763 0.865 26.645 177 H2* G 17 1H2* G 17 3.698 0.290 27.617 178 2HO* G 17 2HO* G 17 4.550 0.723 29.865 179 H1* G 17 H1* G 17 2.736 2.816 27.930 180 H8 G 17 H8 G 17 4.312 3.559 24.758 181 H1 G 17 H1 G 17 -0.995 -0.077 24.142 182 1H2 G 17 1H2 G 17 -1.406 -1.095 26.062 183 2H2 G 17 2H2 G 17 -0.374 -0.776 27.462 184 1H5* G 18 1H5* G 18 6.287 -3.460 27.384 185 2H5* G 18 2H5* G 18 5.919 -2.233 26.153 186 H4* G 18 H4* G 18 3.800 -3.337 28.037 187 H3* G 18 H3* G 18 4.653 -4.274 25.282 188 H2* G 18 1H2* G 18 2.384 -4.982 24.985 189 2HO* G 18 2HO* G 18 2.122 -5.885 27.144 190 H1* G 18 H1* G 18 1.335 -2.753 26.305 191 H8 G 18 H8 G 18 3.813 -1.361 23.896 192 H1 G 18 H1 G 18 -1.779 -3.179 21.224 193 1H2 G 18 1H2 G 18 -2.818 -4.566 22.630 194 2H2 G 18 2H2 G 18 -2.117 -4.857 24.233 195 1H5* U 19 1H5* U 19 3.953 -8.674 24.135 196 2H5* U 19 2H5* U 19 3.584 -7.013 23.652 197 H4* U 19 H4* U 19 1.526 -8.876 24.883 198 H3* U 19 H3* U 19 1.880 -10.100 23.039 199 H2* U 19 1H2* U 19 0.121 -8.936 21.341 200 2HO* U 19 2HO* U 19 -0.609 -9.476 24.072 201 H1* U 19 H1* U 19 -0.973 -7.170 23.106 202 H3 U 19 H3 U 19 -0.559 -5.648 18.674 203 H5 U 19 H5 U 19 2.927 -4.477 20.701 204 H6 U 19 H6 U 19 2.237 -5.724 22.591 205 1H5* G 20 1H5* G 20 1.174 -11.338 21.506 206 2H5* G 20 2H5* G 20 2.103 -12.508 20.567 207 H4* G 20 H4* G 20 -0.331 -12.528 20.061 208 H3* G 20 H3* G 20 1.504 -11.654 17.826 209 H2* G 20 1H2* G 20 -0.445 -11.726 16.397 210 2HO* G 20 2HO* G 20 -2.461 -12.439 17.108 211 H1* G 20 H1* G 20 -1.944 -10.215 18.082 212 H8 G 20 H8 G 20 1.355 -8.723 18.831 213 H1 G 20 H1 G 20 -0.681 -7.344 12.862 214 1H2 G 20 1H2 G 20 -2.512 -8.534 12.441 215 2H2 G 20 2H2 G 20 -3.134 -9.647 13.669 216 1H5* A 21 1H5* A 21 -0.974 -14.687 16.427 217 2H5* A 21 2H5* A 21 -0.173 -15.892 15.415 218 H4* A 21 H4* A 21 -2.173 -14.860 14.344 219 H3* A 21 H3* A 21 0.502 -14.403 13.013 220 H2* A 21 1H2* A 21 -0.736 -13.458 11.172 221 2HO* A 21 2HO* A 21 -2.557 -14.867 11.181 222 H1* A 21 H1* A 21 -2.270 -11.874 12.758 223 H8 A 21 H8 A 21 0.994 -11.882 14.598 224 1H6 A 21 1H6 A 21 2.954 -7.969 10.095 225 2H6 A 21 2H6 A 21 3.383 -8.624 11.678 226 H2 A 21 H2 A 21 -0.892 -9.563 8.900 227 1H5* G 22 1H5* G 22 -0.889 -17.059 8.379 228 2H5* G 22 2H5* G 22 0.208 -15.684 8.603 229 H4* G 22 H4* G 22 -2.807 -15.435 8.195 230 H3* G 22 H3* G 22 -0.451 -15.374 6.318 231 H2* G 22 1H2* G 22 -1.353 -13.541 5.115 232 2HO* G 22 2HO* G 22 -3.648 -14.474 5.501 233 H1* G 22 H1* G 22 -2.068 -12.057 7.278 234 H8 G 22 H8 G 22 0.821 -13.343 8.964 235 H1 G 22 H1 G 22 2.590 -9.536 4.063 236 1H2 G 22 1H2 G 22 0.883 -9.352 2.639 237 2H2 G 22 2H2 G 22 -0.656 -10.119 3.023 238 1H5* C 23 1H5* C 23 -2.886 -15.150 3.360 239 2H5* C 23 2H5* C 23 -2.636 -16.425 2.157 240 H4* C 23 H4* C 23 -2.203 -14.250 1.165 241 H3* C 23 H3* C 23 0.320 -15.864 1.628 242 H2* C 23 1H2* C 23 1.448 -14.162 0.329 243 2HO* C 23 2HO* C 23 -0.622 -13.829 -1.037 244 H1* C 23 H1* C 23 0.287 -12.103 1.687 245 1H4 C 23 1H4 C 23 4.866 -14.373 5.836 246 2H4 C 23 2H4 C 23 5.641 -13.230 4.730 247 H5 C 23 H5 C 23 2.558 -15.074 5.514 248 H6 C 23 H6 C 23 0.592 -14.796 4.111 249 1H5* C 24 1H5* C 24 0.526 -14.763 -2.433 250 2H5* C 24 2H5* C 24 1.063 -16.129 -3.417 251 H4* C 24 H4* C 24 2.494 -14.160 -3.744 252 H3* C 24 H3* C 24 3.853 -16.470 -2.315 253 H2* C 24 1H2* C 24 5.886 -15.262 -2.629 254 2HO* C 24 2HO* C 24 5.277 -14.507 -4.840 255 H1* C 24 H1* C 24 4.754 -12.802 -1.984 256 1H4 C 24 1H4 C 24 6.636 -16.152 3.421 257 2H4 C 24 2H4 C 24 7.983 -15.144 2.879 258 H5 C 24 H5 C 24 4.558 -16.282 2.149 259 H6 C 24 H6 C 24 3.430 -15.516 0.117 260 1H GLU 8 1H GLU 8 -13.316 12.306 11.175 261 2H GLU 8 2H GLU 8 -14.612 11.953 10.236 262 3H GLU 8 3H GLU 8 -13.104 12.012 9.585 263 HA GLU 8 HA GLU 8 -13.999 10.072 11.607 264 1HB GLU 8 2HB GLU 8 -13.914 8.354 9.890 265 2HB GLU 8 1HB GLU 8 -15.091 9.602 9.491 266 1HG GLU 8 2HG GLU 8 -13.462 10.602 7.877 267 2HG GLU 8 1HG GLU 8 -12.301 9.334 8.280 268 H SER 9 H SER 9 -12.503 8.113 11.595 269 HA SER 9 HA SER 9 -9.655 8.738 11.109 270 1HB SER 9 2HB SER 9 -10.217 9.321 13.499 271 2HB SER 9 1HB SER 9 -10.592 7.609 13.769 272 HG SER 9 HG SER 9 -8.390 8.274 14.282 273 H LYS 10 H LYS 10 -8.494 6.602 11.930 274 HA LYS 10 HA LYS 10 -8.837 4.768 9.763 275 1HB LYS 10 2HB LYS 10 -7.283 4.233 12.314 276 2HB LYS 10 1HB LYS 10 -6.999 3.519 10.732 277 1HG LYS 10 2HG LYS 10 -6.282 5.676 9.822 278 2HG LYS 10 1HG LYS 10 -6.628 6.492 11.345 279 1HD LYS 10 2HD LYS 10 -4.514 4.361 10.883 280 2HD LYS 10 1HD LYS 10 -4.242 6.082 11.124 281 1HE LYS 10 2HE LYS 10 -5.256 4.068 13.172 282 2HE LYS 10 1HE LYS 10 -3.695 4.890 13.152 283 1HZ LYS 10 1HZ LYS 10 -6.344 6.104 13.713 284 2HZ LYS 10 2HZ LYS 10 -5.002 7.019 13.421 285 3HZ LYS 10 3HZ LYS 10 -5.070 6.012 14.706 286 H GLY 11 H GLY 11 -10.118 4.602 12.980 287 1HA GLY 11 2HA GLY 11 -11.808 3.218 13.851 288 2HA GLY 11 1HA GLY 11 -11.797 2.267 12.370 289 H THR 12 H THR 12 -8.655 2.548 13.648 290 HA THR 12 HA THR 12 -8.403 -0.238 14.383 291 HB THR 12 HB THR 12 -6.108 0.446 15.078 292 HG1 THR 12 HG1 THR 12 -5.507 2.571 14.873 293 1HG2 THR 12 1HG2 THR 12 -5.263 1.210 12.927 294 2HG2 THR 12 2HG2 THR 12 -6.892 1.688 12.412 295 3HG2 THR 12 3HG2 THR 12 -6.512 -0.024 12.687 296 H ALA 13 H ALA 13 -7.441 -0.925 16.477 297 HA ALA 13 HA ALA 13 -8.850 -0.356 18.798 298 1HB ALA 13 1HB ALA 13 -5.912 -1.158 18.644 299 2HB ALA 13 2HB ALA 13 -7.273 -2.252 18.350 300 3HB ALA 13 3HB ALA 13 -7.063 -1.520 19.953 301 H LYS 14 H LYS 14 -5.881 1.323 17.723 302 HA LYS 14 HA LYS 14 -5.674 3.124 19.999 303 1HB LYS 14 2HB LYS 14 -4.598 3.330 17.144 304 2HB LYS 14 1HB LYS 14 -4.327 4.543 18.404 305 1HG LYS 14 2HG LYS 14 -3.455 2.632 19.867 306 2HG LYS 14 1HG LYS 14 -3.391 1.649 18.408 307 1HD LYS 14 2HD LYS 14 -1.759 3.074 17.393 308 2HD LYS 14 1HD LYS 14 -2.025 4.380 18.553 309 1HE LYS 14 2HE LYS 14 -0.925 1.653 19.338 310 2HE LYS 14 1HE LYS 14 0.101 3.016 18.888 311 1HZ LYS 14 1HZ LYS 14 -1.877 3.206 21.100 312 2HZ LYS 14 2HZ LYS 14 -0.675 4.255 20.757 313 3HZ LYS 14 3HZ LYS 14 -0.316 2.771 21.337 314 H SER 15 H SER 15 -7.154 3.552 16.789 315 HA SER 15 HA SER 15 -8.124 6.211 17.156 316 1HB SER 15 2HB SER 15 -9.491 4.034 15.531 317 2HB SER 15 1HB SER 15 -9.633 5.785 15.326 318 HG SER 15 HG SER 15 -7.375 4.117 14.851 319 H ARG 16 H ARG 16 -9.708 3.117 17.730 320 HA ARG 16 HA ARG 16 -12.212 3.861 18.825 321 1HB ARG 16 2HB ARG 16 -11.552 1.646 18.011 322 2HB ARG 16 1HB ARG 16 -10.388 1.470 19.319 323 1HG ARG 16 2HG ARG 16 -12.272 1.501 20.975 324 2HG ARG 16 1HG ARG 16 -13.415 1.565 19.619 325 1HD ARG 16 2HD ARG 16 -11.353 -0.620 20.172 326 2HD ARG 16 1HD ARG 16 -13.093 -0.755 20.447 327 HE ARG 16 HE ARG 16 -13.291 -0.316 17.905 328 1HH1 ARG 16 1HH1 ARG 16 -10.500 -2.210 19.127 329 2HH1 ARG 16 2HH1 ARG 16 -10.277 -2.791 17.467 330 1HH2 ARG 16 1HH2 ARG 16 -12.759 -1.199 15.952 331 2HH2 ARG 16 2HH2 ARG 16 -11.396 -2.313 15.914 332 H TYR 17 H TYR 17 -9.183 3.069 20.624 333 HA TYR 17 HA TYR 17 -10.328 3.727 23.157 334 1HB TYR 17 2HB TYR 17 -8.227 2.336 22.692 335 2HB TYR 17 1HB TYR 17 -7.358 3.870 22.549 336 HD1 TYR 17 HD1 TYR 17 -9.523 1.780 24.739 337 HD2 TYR 17 HD2 TYR 17 -6.806 5.132 24.595 338 HE1 TYR 17 HE1 TYR 17 -9.698 2.055 27.216 339 HE2 TYR 17 HE2 TYR 17 -6.965 5.356 27.078 340 HH TYR 17 HH TYR 17 -7.797 4.341 29.031 341 H LYS 18 H LYS 18 -8.341 5.730 20.956 342 HA LYS 18 HA LYS 18 -8.253 8.074 22.587 343 1HB LYS 18 2HB LYS 18 -6.912 7.503 20.512 344 2HB LYS 18 1HB LYS 18 -8.299 8.022 19.543 345 1HG LYS 18 2HG LYS 18 -8.166 10.277 20.574 346 2HG LYS 18 1HG LYS 18 -6.829 9.747 21.603 347 1HD LYS 18 2HD LYS 18 -6.778 9.882 18.556 348 2HD LYS 18 1HD LYS 18 -6.061 11.070 19.657 349 1HE LYS 18 2HE LYS 18 -4.561 9.318 20.585 350 2HE LYS 18 1HE LYS 18 -5.256 8.133 19.471 351 1HZ LYS 18 1HZ LYS 18 -3.229 9.001 18.547 352 2HZ LYS 18 2HZ LYS 18 -3.699 10.546 18.713 353 3HZ LYS 18 3HZ LYS 18 -4.453 9.574 17.624 354 H ALA 19 H ALA 19 -10.693 7.094 20.151 355 HA ALA 19 HA ALA 19 -12.474 9.288 20.541 356 1HB ALA 19 1HB ALA 19 -12.647 7.713 18.665 357 2HB ALA 19 2HB ALA 19 -14.171 7.807 19.565 358 3HB ALA 19 3HB ALA 19 -13.105 6.405 19.778 359 H ARG 20 H ARG 20 -12.354 6.131 22.276 360 HA ARG 20 HA ARG 20 -14.519 6.555 24.052 361 1HB ARG 20 2HB ARG 20 -13.064 4.433 23.672 362 2HB ARG 20 1HB ARG 20 -11.981 5.112 24.894 363 1HG ARG 20 2HG ARG 20 -14.092 5.294 26.399 364 2HG ARG 20 1HG ARG 20 -14.893 4.272 25.202 365 1HD ARG 20 2HD ARG 20 -12.418 3.606 26.848 366 2HD ARG 20 1HD ARG 20 -14.048 2.963 27.098 367 HE ARG 20 HE ARG 20 -13.350 2.263 24.463 368 1HH1 ARG 20 1HH1 ARG 20 -12.172 1.454 27.664 369 2HH1 ARG 20 2HH1 ARG 20 -11.154 0.171 27.026 370 1HH2 ARG 20 2HH2 ARG 20 -12.258 0.399 23.820 371 2HH2 ARG 20 1HH2 ARG 20 -11.393 -0.512 25.037 372 H ARG 21 H ARG 21 -11.120 7.456 24.535 373 HA ARG 21 HA ARG 21 -11.435 8.851 27.055 374 1HB ARG 21 2HB ARG 21 -9.383 9.194 24.828 375 2HB ARG 21 1HB ARG 21 -9.284 10.014 26.375 376 1HG ARG 21 2HG ARG 21 -9.291 6.982 26.030 377 2HG ARG 21 1HG ARG 21 -7.842 7.966 26.168 378 1HD ARG 21 2HD ARG 21 -9.989 7.715 28.317 379 2HD ARG 21 1HD ARG 21 -8.479 6.819 28.274 380 HE ARG 21 HE ARG 21 -8.570 9.821 28.459 381 1HH1 ARG 21 1HH1 ARG 21 -7.020 6.803 29.737 382 2HH1 ARG 21 2HH1 ARG 21 -6.095 7.865 30.791 383 1HH2 ARG 21 1HH2 ARG 21 -7.210 10.838 29.898 384 2HH2 ARG 21 2HH2 ARG 21 -6.111 9.805 30.815 385 H ALA 22 H ALA 22 -11.405 10.177 23.722 386 HA ALA 22 HA ALA 22 -11.840 12.860 24.387 387 1HB ALA 22 1HB ALA 22 -11.131 12.040 22.167 388 2HB ALA 22 2HB ALA 22 -12.534 13.116 22.042 389 3HB ALA 22 3HB ALA 22 -12.749 11.360 21.892 390 H GLU 23 H GLU 23 -14.370 10.415 23.639 391 HA GLU 23 HA GLU 23 -16.578 12.204 23.660 392 1HB GLU 23 2HB GLU 23 -16.346 9.211 24.106 393 2HB GLU 23 1HB GLU 23 -17.905 10.027 24.091 394 1HG GLU 23 2HG GLU 23 -15.940 10.185 21.767 395 2HG GLU 23 1HG GLU 23 -17.204 8.971 21.905 396 H LEU 24 H LEU 24 -14.909 10.889 26.429 397 HA LEU 24 HA LEU 24 -17.017 11.078 28.358 398 1HB LEU 24 2HB LEU 24 -14.918 9.835 28.699 399 2HB LEU 24 1HB LEU 24 -13.999 11.337 28.647 400 HG LEU 24 HG LEU 24 -15.084 12.108 30.736 401 1HD1 LEU 24 1HD1 LEU 24 -17.247 10.932 30.618 402 2HD1 LEU 24 2HD1 LEU 24 -16.394 10.490 32.098 403 3HD1 LEU 24 3HD1 LEU 24 -16.420 9.361 30.724 404 1HD2 LEU 24 1HD2 LEU 24 -13.976 10.520 32.238 405 2HD2 LEU 24 2HD2 LEU 24 -12.974 10.844 30.813 406 3HD2 LEU 24 3HD2 LEU 24 -13.881 9.319 30.930 407 H ILE 25 H ILE 25 -14.920 13.547 26.984 408 HA ILE 25 HA ILE 25 -15.243 15.530 29.028 409 HB ILE 25 HB ILE 25 -14.277 15.606 26.158 410 1HG1 ILE 25 2HG1 ILE 25 -12.121 16.252 27.299 411 2HG1 ILE 25 1HG1 ILE 25 -12.898 16.013 28.859 412 1HG2 ILE 25 1HG2 ILE 25 -14.356 17.991 28.047 413 2HG2 ILE 25 2HG2 ILE 25 -15.207 17.840 26.484 414 3HG2 ILE 25 3HG2 ILE 25 -13.454 17.912 26.519 415 1HD1 ILE 25 1HD1 ILE 25 -13.057 13.612 28.452 416 2HD1 ILE 25 2HD1 ILE 25 -11.418 14.144 28.122 417 3HD1 ILE 25 3HD1 ILE 25 -12.511 13.835 26.764 418 H ALA 26 H ALA 26 -17.453 14.536 26.580 419 HA ALA 26 HA ALA 26 -19.096 16.930 26.516 420 1HB ALA 26 1HB ALA 26 -20.707 15.455 25.403 421 2HB ALA 26 2HB ALA 26 -19.766 14.026 25.874 422 3HB ALA 26 3HB ALA 26 -19.085 15.209 24.730 423 H GLU 27 H GLU 27 -18.694 14.461 28.912 424 HA GLU 27 HA GLU 27 -21.189 15.351 30.353 425 1HB GLU 27 2HB GLU 27 -20.065 12.538 30.092 426 2HB GLU 27 1HB GLU 27 -21.299 13.026 31.257 427 1HG GLU 27 2HG GLU 27 -22.768 13.776 29.383 428 2HG GLU 27 1HG GLU 27 -21.574 13.169 28.231 429 H ARG 28 H ARG 28 -17.871 14.156 30.749 430 HA ARG 28 HA ARG 28 -16.321 14.314 32.401 431 1HB ARG 28 2HB ARG 28 -17.818 16.802 33.289 432 2HB ARG 28 1HB ARG 28 -16.106 16.430 33.525 433 1HG ARG 28 2HG ARG 28 -15.788 16.428 31.043 434 2HG ARG 28 1HG ARG 28 -17.490 16.893 30.851 435 1HD ARG 28 2HD ARG 28 -17.023 18.950 32.211 436 2HD ARG 28 1HD ARG 28 -15.295 18.526 32.144 437 HE ARG 28 HE ARG 28 -16.498 18.478 29.511 438 1HH1 ARG 28 1HH1 ARG 28 -15.322 20.832 31.826 439 2HH1 ARG 28 2HH1 ARG 28 -15.050 22.035 30.590 440 1HH2 ARG 28 1HH2 ARG 28 -16.146 20.023 28.014 441 2HH2 ARG 28 2HH2 ARG 28 -15.505 21.578 28.476 442 H ARG 29 H ARG 29 -18.892 12.972 33.081 443 HA ARG 29 HA ARG 29 -19.452 13.011 35.903 444 1HB ARG 29 2HB ARG 29 -19.898 10.914 33.744 445 2HB ARG 29 1HB ARG 29 -20.491 10.736 35.398 446 1HG ARG 29 2HG ARG 29 -21.978 12.604 35.208 447 2HG ARG 29 1HG ARG 29 -21.194 13.184 33.741 448 1HD ARG 29 2HD ARG 29 -23.247 12.217 33.070 449 2HD ARG 29 1HD ARG 29 -21.941 11.151 32.527 450 HE ARG 29 HE ARG 29 -22.928 10.259 35.071 451 1HH1 ARG 29 1HH1 ARG 29 -23.906 10.310 31.682 452 2HH1 ARG 29 2HH1 ARG 29 -24.949 8.922 31.904 453 1HH2 ARG 29 1HH2 ARG 29 -24.252 8.503 35.242 454 2HH2 ARG 29 2HH2 ARG 29 -25.131 7.934 33.849 Start of MODEL 7 1 1H5* G 1 1H5* G 1 14.645 -20.786 16.248 2 2H5* G 1 2H5* G 1 14.063 -21.135 14.611 3 H4* G 1 H4* G 1 12.797 -19.126 16.519 4 H3* G 1 H3* G 1 12.453 -19.194 13.801 5 H2* G 1 1H2* G 1 10.097 -20.620 13.919 6 2HO* G 1 2HO* G 1 11.252 -22.324 12.988 7 H1* G 1 H1* G 1 11.212 -22.651 15.438 8 H8 G 1 H8 G 1 10.105 -20.107 17.922 9 H1 G 1 H1 G 1 5.227 -23.425 15.291 10 1H2 G 1 1H2 G 1 5.956 -24.389 13.429 11 2H2 G 1 2H2 G 1 7.667 -24.287 12.984 12 1H5* G 2 2H5* G 2 10.948 -19.363 11.977 13 2H5* G 2 1H5* G 2 10.366 -17.987 11.041 14 H4* G 2 H4* G 2 9.597 -20.180 10.165 15 H3* G 2 H3* G 2 7.468 -18.282 11.169 16 H2* G 2 1H2* G 2 5.855 -19.843 10.277 17 2HO* G 2 2HO* G 2 7.425 -20.409 8.420 18 H1* G 2 H1* G 2 7.029 -22.034 11.372 19 H8 G 2 H8 G 2 7.669 -19.464 14.003 20 H1 G 2 H1 G 2 1.490 -21.305 13.692 21 1H2 G 2 1H2 G 2 1.155 -22.321 11.746 22 2H2 G 2 2H2 G 2 2.517 -22.619 10.655 23 1H5* U 3 1H5* U 3 5.769 -19.179 7.617 24 2H5* U 3 2H5* U 3 5.215 -17.725 6.777 25 H4* U 3 H4* U 3 3.365 -19.273 7.227 26 H3* U 3 H3* U 3 3.243 -16.700 8.822 27 H2* U 3 1H2* U 3 0.999 -17.403 9.432 28 2HO* U 3 2HO* U 3 0.723 -18.523 7.225 29 H1* U 3 H1* U 3 1.811 -19.924 10.090 30 H3 U 3 H3 U 3 0.985 -17.657 13.981 31 H5 U 3 H5 U 3 4.941 -16.708 13.023 32 H6 U 3 H6 U 3 4.657 -17.803 10.865 33 1H5* U 4 1H5* U 4 -0.589 -17.062 6.777 34 2H5* U 4 2H5* U 4 -1.008 -15.479 6.114 35 H4* U 4 H4* U 4 -2.850 -16.393 7.433 36 H3* U 4 H3* U 4 -1.495 -14.003 8.712 37 H2* U 4 1H2* U 4 -3.341 -13.985 10.229 38 2HO* U 4 2HO* U 4 -5.041 -14.450 8.730 39 H1* U 4 H1* U 4 -3.377 -16.744 10.518 40 H3 U 4 H3 U 4 -2.217 -14.958 14.547 41 H5 U 4 H5 U 4 1.258 -14.550 12.248 42 H6 U 4 H6 U 4 0.017 -15.345 10.292 43 1H5* C 5 1H5* C 5 -5.206 -10.338 8.916 44 2H5* C 5 2H5* C 5 -3.843 -10.879 9.912 45 H4* C 5 H4* C 5 -6.678 -11.983 10.125 46 H3* C 5 H3* C 5 -5.146 -9.912 11.717 47 H2* C 5 1H2* C 5 -6.406 -10.619 13.647 48 2HO* C 5 2HO* C 5 -8.374 -11.154 12.227 49 H1* C 5 H1* C 5 -5.919 -13.259 13.231 50 1H4 C 5 1H4 C 5 -0.089 -11.068 15.322 51 2H4 C 5 2H4 C 5 -1.123 -11.186 16.751 52 H5 C 5 H5 C 5 -0.965 -11.386 13.084 53 H6 C 5 H6 C 5 -2.949 -11.899 11.803 54 1H5* A 6 1H5* A 6 -9.144 -9.400 12.948 55 2H5* A 6 2H5* A 6 -9.558 -7.708 13.245 56 H4* A 6 H4* A 6 -9.848 -9.241 15.212 57 H3* A 6 H3* A 6 -7.886 -6.963 15.530 58 H2* A 6 1H2* A 6 -7.834 -7.608 17.873 59 2HO* A 6 2HO* A 6 -9.129 -9.237 18.725 60 H1* A 6 H1* A 6 -7.365 -10.212 17.318 61 H8 A 6 H8 A 6 -5.586 -8.586 14.471 62 1H6 A 6 1H6 A 6 -1.214 -7.163 18.750 63 2H6 A 6 2H6 A 6 -1.508 -7.212 17.008 64 H2 A 6 H2 A 6 -4.726 -8.540 20.853 65 1H5* C 7 1H5* C 7 -10.621 -7.009 18.708 66 2H5* C 7 2H5* C 7 -11.157 -5.444 19.306 67 H4* C 7 H4* C 7 -10.118 -7.006 21.019 68 H3* C 7 H3* C 7 -8.990 -4.239 20.613 69 H2* C 7 1H2* C 7 -7.611 -4.648 22.543 70 2HO* C 7 2HO* C 7 -9.068 -5.881 23.806 71 H1* C 7 H1* C 7 -6.787 -7.108 21.696 72 1H4 C 7 1H4 C 7 -3.059 -3.517 17.757 73 2H4 C 7 2H4 C 7 -2.367 -3.363 19.376 74 H5 C 7 H5 C 7 -5.227 -4.575 17.395 75 H6 C 7 H6 C 7 -7.075 -5.678 18.492 76 1H5* C 8 1H5* C 8 -8.812 -4.002 26.084 77 2H5* C 8 2H5* C 8 -10.233 -2.974 25.864 78 H4* C 8 H4* C 8 -8.956 -1.420 24.509 79 H3* C 8 H3* C 8 -7.941 -0.290 26.139 80 H2* C 8 1H2* C 8 -5.874 -1.049 26.992 81 2HO* C 8 2HO* C 8 -6.980 -2.913 28.123 82 H1* C 8 H1* C 8 -5.388 -3.057 25.194 83 1H4 C 8 1H4 C 8 -3.425 1.605 21.250 84 2H4 C 8 2H4 C 8 -2.009 1.047 22.139 85 H5 C 8 H5 C 8 -5.652 0.982 21.837 86 H6 C 8 H6 C 8 -7.001 -0.399 23.297 87 1H5* U 9 1H5* U 9 -7.588 1.939 29.461 88 2H5* U 9 2H5* U 9 -7.223 1.561 27.772 89 H4* U 9 H4* U 9 -5.272 0.988 30.045 90 H3* U 9 H3* U 9 -5.677 3.481 28.381 91 H2* U 9 1H2* U 9 -3.307 3.871 28.550 92 2HO* U 9 2HO* U 9 -3.280 2.850 30.822 93 H1* U 9 H1* U 9 -2.660 1.298 27.881 94 H3 U 9 H3 U 9 -1.870 4.051 24.254 95 H5 U 9 H5 U 9 -5.818 2.826 23.868 96 H6 U 9 H6 U 9 -5.731 1.825 26.069 97 1H5* C 10 1H5* C 10 -2.948 4.887 31.437 98 2H5* C 10 2H5* C 10 -3.768 6.256 32.207 99 H4* C 10 H4* C 10 -1.497 6.886 31.608 100 H3* C 10 H3* C 10 -3.710 8.199 30.011 101 H2* C 10 1H2* C 10 -2.079 9.547 28.954 102 2HO* C 10 2HO* C 10 -0.903 9.746 31.147 103 H1* C 10 H1* C 10 -0.115 7.563 28.818 104 1H4 C 10 1H4 C 10 -1.951 7.269 22.965 105 2H4 C 10 2H4 C 10 -3.341 6.244 23.319 106 H5 C 10 H5 C 10 -4.091 5.938 25.642 107 H6 C 10 H6 C 10 -3.463 6.305 27.977 108 1H5* U 11 1H5* U 11 -2.238 11.836 31.021 109 2H5* U 11 2H5* U 11 -3.604 12.790 31.639 110 H4* U 11 H4* U 11 -2.848 13.819 29.588 111 H3* U 11 H3* U 11 -5.385 12.212 29.171 112 H2* U 11 1H2* U 11 -5.485 13.144 26.991 113 2HO* U 11 2HO* U 11 -4.712 15.305 27.864 114 H1* U 11 H1* U 11 -2.725 12.951 26.587 115 H3 U 11 H3 U 11 -3.862 9.783 23.596 116 H5 U 11 H5 U 11 -5.860 8.499 27.024 117 H6 U 11 H6 U 11 -4.861 10.351 28.270 118 1H5* A 12 1H5* A 12 -9.311 15.764 28.662 119 2H5* A 12 2H5* A 12 -9.065 14.233 27.810 120 H4* A 12 H4* A 12 -9.782 15.827 26.197 121 H3* A 12 H3* A 12 -6.814 15.269 26.021 122 H2* A 12 1H2* A 12 -6.791 16.520 24.000 123 2HO* A 12 2HO* A 12 -8.793 15.789 23.124 124 H1* A 12 H1* A 12 -8.247 18.583 25.015 125 H8 A 12 H8 A 12 -6.157 17.309 27.893 126 1H6 A 12 1H6 A 12 -2.176 20.188 26.935 127 2H6 A 12 2H6 A 12 -1.829 21.185 25.514 128 H2 A 12 H2 A 12 -4.939 20.767 22.589 129 1H5* A 13 1H5* A 13 -4.778 12.808 22.897 130 2H5* A 13 2H5* A 13 -3.859 13.549 24.216 131 H4* A 13 H4* A 13 -5.450 15.154 22.179 132 H3* A 13 H3* A 13 -2.535 14.407 22.516 133 H2* A 13 1H2* A 13 -1.966 16.483 21.513 134 2HO* A 13 2HO* A 13 -3.696 16.399 19.874 135 H1* A 13 H1* A 13 -3.933 17.921 22.851 136 H8 A 13 H8 A 13 -2.820 16.054 25.723 137 1H6 A 13 1H6 A 13 1.460 18.490 26.631 138 2H6 A 13 2H6 A 13 2.363 19.592 25.585 139 H2 A 13 H2 A 13 0.402 20.001 21.786 140 1H5* C 14 1H5* C 14 0.206 13.819 18.566 141 2H5* C 14 2H5* C 14 0.334 13.729 20.326 142 H4* C 14 H4* C 14 0.685 16.223 18.602 143 H3* C 14 H3* C 14 2.408 14.435 20.330 144 H2* C 14 1H2* C 14 3.789 16.213 20.962 145 2HO* C 14 2HO* C 14 3.570 17.314 18.786 146 H1* C 14 H1* C 14 1.747 17.859 21.594 147 1H4 C 14 1H4 C 14 1.352 13.631 26.578 148 2H4 C 14 2H4 C 14 2.782 14.623 26.869 149 H5 C 14 H5 C 14 0.110 13.784 24.488 150 H6 C 14 H6 C 14 0.043 14.841 22.321 151 1H5* C 15 1H5* C 15 5.383 15.140 19.721 152 2H5* C 15 2H5* C 15 6.459 13.872 19.114 153 H4* C 15 H4* C 15 6.954 14.383 21.455 154 H3* C 15 H3* C 15 5.607 11.693 21.084 155 H2* C 15 1H2* C 15 6.172 11.297 23.393 156 2HO* C 15 2HO* C 15 8.292 12.401 23.283 157 H1* C 15 H1* C 15 5.343 13.790 24.209 158 1H4 C 15 1H4 C 15 0.018 9.964 23.446 159 2H4 C 15 2H4 C 15 0.599 9.702 25.082 160 H5 C 15 H5 C 15 1.246 11.269 21.817 161 H6 C 15 H6 C 15 3.221 12.634 21.471 162 1H5* G 16 1H5* G 16 7.871 7.665 21.999 163 2H5* G 16 2H5* G 16 6.258 8.245 21.525 164 H4* G 16 H4* G 16 7.294 8.630 24.347 165 H3* G 16 H3* G 16 5.829 6.228 23.228 166 H2* G 16 1H2* G 16 5.038 5.936 25.510 167 2HO* G 16 2HO* G 16 7.133 6.872 26.438 168 H1* G 16 H1* G 16 4.256 8.563 25.664 169 H8 G 16 H8 G 16 3.576 7.850 22.092 170 H1 G 16 H1 G 16 -0.187 4.317 25.969 171 1H2 G 16 1H2 G 16 1.902 5.547 28.405 172 2H2 G 16 2H2 G 16 0.481 4.567 28.057 173 1H5* G 17 1H5* G 17 7.036 4.723 26.699 174 2H5* G 17 2H5* G 17 7.939 3.218 26.491 175 H4* G 17 H4* G 17 6.121 2.953 28.106 176 H3* G 17 H3* G 17 5.717 1.444 25.510 177 H2* G 17 1H2* G 17 3.913 0.331 26.660 178 2HO* G 17 2HO* G 17 4.953 0.179 28.762 179 H1* G 17 H1* G 17 2.884 2.655 27.672 180 H8 G 17 H8 G 17 4.186 3.482 24.226 181 H1 G 17 H1 G 17 -1.324 0.108 24.187 182 1H2 G 17 1H2 G 17 -1.727 -0.664 26.214 183 2H2 G 17 2H2 G 17 -0.640 -0.237 27.541 184 1H5* G 18 1H5* G 18 5.765 -3.604 26.775 185 2H5* G 18 2H5* G 18 5.214 -2.680 25.360 186 H4* G 18 H4* G 18 3.638 -2.834 27.957 187 H3* G 18 H3* G 18 3.390 -4.495 25.430 188 H2* G 18 1H2* G 18 1.036 -4.688 26.031 189 2HO* G 18 2HO* G 18 1.678 -4.570 28.466 190 H1* G 18 H1* G 18 0.802 -2.016 26.507 191 H8 G 18 H8 G 18 3.125 -1.801 23.675 192 H1 G 18 H1 G 18 -2.710 -3.856 21.823 193 1H2 G 18 1H2 G 18 -3.838 -4.526 23.615 194 2H2 G 18 2H2 G 18 -3.142 -4.230 25.222 195 1H5* U 19 1H5* U 19 1.187 -6.469 28.386 196 2H5* U 19 2H5* U 19 1.394 -8.219 28.354 197 H4* U 19 H4* U 19 -0.977 -7.455 28.248 198 H3* U 19 H3* U 19 0.078 -9.035 25.895 199 H2* U 19 1H2* U 19 -2.258 -9.175 25.204 200 2HO* U 19 2HO* U 19 -2.938 -9.073 27.641 201 H1* U 19 H1* U 19 -2.666 -6.510 25.518 202 H3 U 19 H3 U 19 -2.266 -7.438 21.022 203 H5 U 19 H5 U 19 1.524 -6.244 22.305 204 H6 U 19 H6 U 19 0.779 -6.447 24.615 205 1H5* G 20 1H5* G 20 -3.469 -10.895 27.424 206 2H5* G 20 2H5* G 20 -3.291 -12.644 27.518 207 H4* G 20 H4* G 20 -5.351 -11.936 26.334 208 H3* G 20 H3* G 20 -3.279 -13.451 24.737 209 H2* G 20 1H2* G 20 -4.945 -13.620 23.008 210 2HO* G 20 2HO* G 20 -6.801 -13.958 24.336 211 H1* G 20 H1* G 20 -5.673 -10.990 23.156 212 H8 G 20 H8 G 20 -1.975 -10.989 23.803 213 H1 G 20 H1 G 20 -3.489 -11.781 17.578 214 1H2 G 20 1H2 G 20 -5.641 -12.257 17.408 215 2H2 G 20 2H2 G 20 -6.650 -12.306 18.859 216 1H5* A 21 1H5* A 21 -6.347 -17.844 23.793 217 2H5* A 21 2H5* A 21 -5.016 -17.094 22.895 218 H4* A 21 H4* A 21 -7.956 -16.311 22.652 219 H3* A 21 H3* A 21 -6.098 -18.136 21.156 220 H2* A 21 1H2* A 21 -6.800 -17.372 19.037 221 2HO* A 21 2HO* A 21 -9.119 -17.306 19.706 222 H1* A 21 H1* A 21 -6.948 -14.711 19.629 223 H8 A 21 H8 A 21 -3.968 -15.510 21.643 224 1H6 A 21 1H6 A 21 -0.846 -14.614 16.296 225 2H6 A 21 2H6 A 21 -0.672 -14.765 18.042 226 H2 A 21 H2 A 21 -5.048 -15.187 15.296 227 1H5* G 22 1H5* G 22 -7.363 -21.798 18.978 228 2H5* G 22 2H5* G 22 -6.220 -20.438 18.971 229 H4* G 22 H4* G 22 -8.602 -20.633 17.086 230 H3* G 22 H3* G 22 -5.786 -21.667 16.800 231 H2* G 22 1H2* G 22 -5.857 -21.098 14.477 232 2HO* G 22 2HO* G 22 -8.266 -21.662 14.376 233 H1* G 22 H1* G 22 -6.848 -18.595 14.872 234 H8 G 22 H8 G 22 -4.894 -18.634 17.941 235 H1 G 22 H1 G 22 -1.094 -18.593 12.743 236 1H2 G 22 1H2 G 22 -2.257 -19.257 10.982 237 2H2 G 22 2H2 G 22 -3.966 -19.645 11.161 238 1H5* C 23 1H5* C 23 -7.013 -23.629 13.662 239 2H5* C 23 2H5* C 23 -6.678 -25.363 13.803 240 H4* C 23 H4* C 23 -5.506 -24.490 11.883 241 H3* C 23 H3* C 23 -3.633 -25.047 14.204 242 H2* C 23 1H2* C 23 -1.845 -24.690 12.619 243 2HO* C 23 2HO* C 23 -3.247 -25.632 10.786 244 H1* C 23 H1* C 23 -2.959 -22.387 11.644 245 1H4 C 23 1H4 C 23 -0.390 -20.632 17.444 246 2H4 C 23 2H4 C 23 0.882 -20.574 16.210 247 H5 C 23 H5 C 23 -2.613 -21.562 16.914 248 H6 C 23 H6 C 23 -3.958 -22.510 15.131 249 1H5* C 24 1H5* C 24 -1.817 -27.133 11.088 250 2H5* C 24 2H5* C 24 -1.454 -28.782 11.612 251 H4* C 24 H4* C 24 0.538 -27.722 10.701 252 H3* C 24 H3* C 24 0.659 -28.101 13.715 253 H2* C 24 1H2* C 24 2.960 -27.521 13.534 254 2HO* C 24 2HO* C 24 3.263 -28.759 11.480 255 H1* C 24 H1* C 24 2.500 -25.500 11.661 256 1H4 C 24 1H4 C 24 1.731 -22.944 17.696 257 2H4 C 24 2H4 C 24 3.405 -22.710 17.170 258 H5 C 24 H5 C 24 0.172 -24.283 16.364 259 H6 C 24 H6 C 24 -0.069 -25.552 14.282 260 1H GLU 8 1H GLU 8 -1.690 9.559 12.144 261 2H GLU 8 2H GLU 8 -2.121 8.137 11.442 262 3H GLU 8 3H GLU 8 -3.155 8.903 12.468 263 HA GLU 8 HA GLU 8 -3.362 10.753 10.967 264 1HB GLU 8 2HB GLU 8 -2.564 10.063 8.493 265 2HB GLU 8 1HB GLU 8 -1.713 11.117 9.592 266 1HG GLU 8 2HG GLU 8 -0.154 9.665 8.508 267 2HG GLU 8 1HG GLU 8 -0.165 9.340 10.234 268 H SER 9 H SER 9 -3.399 7.433 9.545 269 HA SER 9 HA SER 9 -6.332 7.823 9.015 270 1HB SER 9 2HB SER 9 -4.736 8.407 7.109 271 2HB SER 9 1HB SER 9 -4.358 6.681 7.019 272 HG SER 9 HG SER 9 -6.670 6.347 6.736 273 H LYS 10 H LYS 10 -4.124 5.674 10.414 274 HA LYS 10 HA LYS 10 -5.302 3.144 9.562 275 1HB LYS 10 2HB LYS 10 -3.494 3.889 11.909 276 2HB LYS 10 1HB LYS 10 -4.140 2.276 11.677 277 1HG LYS 10 2HG LYS 10 -2.056 2.096 10.739 278 2HG LYS 10 1HG LYS 10 -3.108 2.278 9.334 279 1HD LYS 10 2HD LYS 10 -2.448 4.677 9.176 280 2HD LYS 10 1HD LYS 10 -1.450 4.487 10.637 281 1HE LYS 10 2HE LYS 10 -0.151 2.698 9.383 282 2HE LYS 10 1HE LYS 10 -1.081 3.123 7.937 283 1HZ LYS 10 1HZ LYS 10 0.972 4.359 7.932 284 2HZ LYS 10 2HZ LYS 10 0.733 4.921 9.448 285 3HZ LYS 10 3HZ LYS 10 -0.219 5.449 8.239 286 H GLY 11 H GLY 11 -6.536 1.713 10.735 287 1HA GLY 11 2HA GLY 11 -8.584 2.846 12.593 288 2HA GLY 11 1HA GLY 11 -8.733 1.377 11.635 289 H THR 12 H THR 12 -5.717 1.750 13.270 290 HA THR 12 HA THR 12 -5.988 -0.641 14.838 291 HB THR 12 HB THR 12 -3.768 0.141 15.804 292 HG1 THR 12 HG1 THR 12 -2.820 1.903 14.734 293 1HG2 THR 12 1HG2 THR 12 -2.505 -0.185 13.727 294 2HG2 THR 12 2HG2 THR 12 -3.964 0.107 12.759 295 3HG2 THR 12 3HG2 THR 12 -3.862 -1.320 13.812 296 H ALA 13 H ALA 13 -5.494 -0.764 17.150 297 HA ALA 13 HA ALA 13 -7.572 0.308 18.627 298 1HB ALA 13 1HB ALA 13 -6.541 -0.792 20.514 299 2HB ALA 13 2HB ALA 13 -4.950 -0.798 19.713 300 3HB ALA 13 3HB ALA 13 -6.289 -1.783 19.077 301 H LYS 14 H LYS 14 -4.322 1.703 18.337 302 HA LYS 14 HA LYS 14 -4.510 3.749 20.378 303 1HB LYS 14 2HB LYS 14 -3.006 3.640 17.728 304 2HB LYS 14 1HB LYS 14 -2.934 5.029 18.816 305 1HG LYS 14 2HG LYS 14 -2.033 3.623 20.627 306 2HG LYS 14 1HG LYS 14 -2.081 2.204 19.557 307 1HD LYS 14 2HD LYS 14 -0.525 3.275 18.000 308 2HD LYS 14 1HD LYS 14 -0.484 4.748 18.974 309 1HE LYS 14 2HE LYS 14 0.339 2.028 20.073 310 2HE LYS 14 1HE LYS 14 1.467 3.065 19.194 311 1HZ LYS 14 1HZ LYS 14 1.601 3.390 21.604 312 2HZ LYS 14 2HZ LYS 14 0.059 3.878 21.684 313 3HZ LYS 14 3HZ LYS 14 1.155 4.784 20.872 314 H SER 15 H SER 15 -5.261 4.004 16.888 315 HA SER 15 HA SER 15 -6.333 6.629 16.936 316 1HB SER 15 2HB SER 15 -6.990 4.316 15.069 317 2HB SER 15 1HB SER 15 -7.391 6.020 14.783 318 HG SER 15 HG SER 15 -5.458 5.383 13.751 319 H ARG 16 H ARG 16 -7.974 3.500 17.374 320 HA ARG 16 HA ARG 16 -10.665 4.562 17.627 321 1HB ARG 16 2HB ARG 16 -9.477 2.000 18.779 322 2HB ARG 16 1HB ARG 16 -11.198 2.403 18.699 323 1HG ARG 16 2HG ARG 16 -10.956 2.599 16.176 324 2HG ARG 16 1HG ARG 16 -9.327 1.947 16.334 325 1HD ARG 16 2HD ARG 16 -11.936 0.584 17.067 326 2HD ARG 16 1HD ARG 16 -10.881 0.183 15.721 327 HE ARG 16 HE ARG 16 -10.363 -0.320 18.627 328 1HH1 ARG 16 1HH2 ARG 16 -9.255 -1.036 15.346 329 2HH1 ARG 16 2HH2 ARG 16 -8.791 -2.663 15.860 330 1HH2 ARG 16 1HH1 ARG 16 -9.411 -2.212 19.164 331 2HH2 ARG 16 2HH1 ARG 16 -8.708 -3.193 17.900 332 H TYR 17 H TYR 17 -8.262 3.705 20.155 333 HA TYR 17 HA TYR 17 -9.941 4.484 22.310 334 1HB TYR 17 2HB TYR 17 -7.897 2.997 22.369 335 2HB TYR 17 1HB TYR 17 -6.919 4.463 22.375 336 HD1 TYR 17 HD1 TYR 17 -9.714 2.689 24.138 337 HD2 TYR 17 HD2 TYR 17 -6.524 5.579 24.481 338 HE1 TYR 17 HE1 TYR 17 -10.067 2.796 26.606 339 HE2 TYR 17 HE2 TYR 17 -6.829 5.617 26.947 340 HH TYR 17 HH TYR 17 -7.968 4.742 28.734 341 H LYS 18 H LYS 18 -7.527 6.384 20.523 342 HA LYS 18 HA LYS 18 -7.556 8.822 21.944 343 1HB LYS 18 2HB LYS 18 -6.065 8.400 20.063 344 2HB LYS 18 1HB LYS 18 -7.423 8.212 18.964 345 1HG LYS 18 2HG LYS 18 -6.441 10.299 18.496 346 2HG LYS 18 1HG LYS 18 -7.992 10.628 19.256 347 1HD LYS 18 2HD LYS 18 -6.714 10.967 21.451 348 2HD LYS 18 1HD LYS 18 -5.216 10.862 20.516 349 1HE LYS 18 2HE LYS 18 -7.479 12.877 20.122 350 2HE LYS 18 1HE LYS 18 -5.952 13.199 20.937 351 1HZ LYS 18 1HZ LYS 18 -6.191 12.489 18.062 352 2HZ LYS 18 2HZ LYS 18 -4.784 12.823 18.847 353 3HZ LYS 18 3HZ LYS 18 -5.908 13.983 18.656 354 H ALA 19 H ALA 19 -9.937 7.731 19.502 355 HA ALA 19 HA ALA 19 -11.676 10.030 19.808 356 1HB ALA 19 1HB ALA 19 -12.276 7.238 18.737 357 2HB ALA 19 2HB ALA 19 -11.668 8.612 17.789 358 3HB ALA 19 3HB ALA 19 -13.278 8.686 18.529 359 H ARG 20 H ARG 20 -11.786 6.719 21.171 360 HA ARG 20 HA ARG 20 -14.209 7.013 22.647 361 1HB ARG 20 2HB ARG 20 -11.847 5.153 23.079 362 2HB ARG 20 1HB ARG 20 -13.349 5.047 23.995 363 1HG ARG 20 2HG ARG 20 -14.656 4.663 21.978 364 2HG ARG 20 1HG ARG 20 -13.228 4.862 20.953 365 1HD ARG 20 2HD ARG 20 -12.174 2.894 22.008 366 2HD ARG 20 1HD ARG 20 -13.570 2.719 23.081 367 HE ARG 20 HE ARG 20 -13.865 2.582 20.095 368 1HH1 ARG 20 1HH1 ARG 20 -14.383 0.947 23.156 369 2HH1 ARG 20 2HH1 ARG 20 -15.347 -0.299 22.409 370 1HH2 ARG 20 1HH2 ARG 20 -15.087 0.979 19.231 371 2HH2 ARG 20 2HH2 ARG 20 -15.723 -0.277 20.255 372 H ARG 21 H ARG 21 -10.946 7.900 23.730 373 HA ARG 21 HA ARG 21 -11.503 8.374 26.483 374 1HB ARG 21 2HB ARG 21 -9.616 9.700 24.520 375 2HB ARG 21 1HB ARG 21 -9.740 10.303 26.165 376 1HG ARG 21 2HG ARG 21 -9.119 7.398 25.518 377 2HG ARG 21 1HG ARG 21 -7.883 8.634 25.702 378 1HD ARG 21 2HD ARG 21 -9.864 7.840 27.880 379 2HD ARG 21 1HD ARG 21 -8.220 7.237 27.720 380 HE ARG 21 HE ARG 21 -8.690 10.176 28.055 381 1HH1 ARG 21 1HH1 ARG 21 -7.145 7.231 29.465 382 2HH1 ARG 21 2HH1 ARG 21 -6.372 8.287 30.625 383 1HH2 ARG 21 1HH2 ARG 21 -7.518 11.252 29.729 384 2HH2 ARG 21 2HH2 ARG 21 -6.530 10.195 30.732 385 H ALA 22 H ALA 22 -12.096 10.609 23.773 386 HA ALA 22 HA ALA 22 -13.043 12.796 25.339 387 1HB ALA 22 1HB ALA 22 -12.361 12.959 22.969 388 2HB ALA 22 2HB ALA 22 -13.994 13.604 23.227 389 3HB ALA 22 3HB ALA 22 -13.783 12.004 22.490 390 H GLU 23 H GLU 23 -14.771 9.953 24.084 391 HA GLU 23 HA GLU 23 -17.414 10.786 25.038 392 1HB GLU 23 2HB GLU 23 -16.362 8.039 24.233 393 2HB GLU 23 1HB GLU 23 -18.046 8.444 24.535 394 1HG GLU 23 2HG GLU 23 -16.310 9.616 22.313 395 2HG GLU 23 1HG GLU 23 -17.492 8.335 22.127 396 H LEU 24 H LEU 24 -14.898 8.547 26.232 397 HA LEU 24 HA LEU 24 -16.242 7.503 28.456 398 1HB LEU 24 2HB LEU 24 -14.187 6.591 27.456 399 2HB LEU 24 1HB LEU 24 -13.275 7.993 28.013 400 HG LEU 24 HG LEU 24 -13.643 7.323 30.371 401 1HD1 LEU 24 1HD1 LEU 24 -14.520 5.047 30.865 402 2HD1 LEU 24 2HD1 LEU 24 -15.009 4.873 29.164 403 3HD1 LEU 24 3HD1 LEU 24 -15.773 6.099 30.200 404 1HD2 LEU 24 1HD2 LEU 24 -11.652 6.554 29.150 405 2HD2 LEU 24 2HD2 LEU 24 -12.528 5.105 28.609 406 3HD2 LEU 24 3HD2 LEU 24 -12.182 5.352 30.336 407 H ILE 25 H ILE 25 -14.497 10.570 28.254 408 HA ILE 25 HA ILE 25 -14.358 11.223 31.021 409 HB ILE 25 HB ILE 25 -14.477 12.872 28.490 410 1HG1 ILE 25 2HG1 ILE 25 -12.232 12.531 30.534 411 2HG1 ILE 25 1HG1 ILE 25 -12.469 11.389 29.226 412 1HG2 ILE 25 1HG2 ILE 25 -13.778 14.870 29.814 413 2HG2 ILE 25 2HG2 ILE 25 -14.111 13.979 31.312 414 3HG2 ILE 25 3HG2 ILE 25 -15.423 14.377 30.172 415 1HD1 ILE 25 1HD1 ILE 25 -11.782 14.330 28.907 416 2HD1 ILE 25 2HD1 ILE 25 -12.219 13.247 27.562 417 3HD1 ILE 25 3HD1 ILE 25 -10.780 12.916 28.543 418 H ALA 26 H ALA 26 -17.233 11.139 29.006 419 HA ALA 26 HA ALA 26 -18.908 12.729 30.766 420 1HB ALA 26 1HB ALA 26 -20.737 11.793 29.455 421 2HB ALA 26 2HB ALA 26 -19.666 10.559 28.767 422 3HB ALA 26 3HB ALA 26 -19.418 12.278 28.372 423 H GLU 27 H GLU 27 -17.667 9.500 31.002 424 HA GLU 27 HA GLU 27 -19.525 8.823 33.274 425 1HB GLU 27 2HB GLU 27 -17.962 7.017 31.389 426 2HB GLU 27 1HB GLU 27 -18.822 6.476 32.835 427 1HG GLU 27 2HG GLU 27 -20.957 7.329 31.902 428 2HG GLU 27 1HG GLU 27 -20.110 7.842 30.437 429 H ARG 28 H ARG 28 -16.196 9.161 32.313 430 HA ARG 28 HA ARG 28 -14.175 8.821 33.332 431 1HB ARG 28 2HB ARG 28 -13.780 10.425 35.118 432 2HB ARG 28 1HB ARG 28 -14.690 11.062 33.763 433 1HG ARG 28 2HG ARG 28 -16.823 10.711 35.207 434 2HG ARG 28 1HG ARG 28 -15.719 10.412 36.553 435 1HD ARG 28 2HD ARG 28 -16.396 12.715 36.605 436 2HD ARG 28 1HD ARG 28 -14.692 12.676 36.108 437 HE ARG 28 HE ARG 28 -16.203 12.633 33.723 438 1HH1 ARG 28 1HH1 ARG 28 -15.843 14.968 36.310 439 2HH1 ARG 28 2HH1 ARG 28 -16.226 16.300 35.244 440 1HH2 ARG 28 1HH2 ARG 28 -16.638 14.263 32.486 441 2HH2 ARG 28 2HH2 ARG 28 -16.679 15.913 33.091 442 H ARG 29 H ARG 29 -15.152 6.610 33.523 443 HA ARG 29 HA ARG 29 -15.554 5.207 35.960 444 1HB ARG 29 2HB ARG 29 -14.294 4.227 33.361 445 2HB ARG 29 1HB ARG 29 -14.887 3.188 34.648 446 1HG ARG 29 2HG ARG 29 -16.627 5.079 32.993 447 2HG ARG 29 1HG ARG 29 -16.441 3.345 32.735 448 1HD ARG 29 2HD ARG 29 -17.312 2.925 35.033 449 2HD ARG 29 1HD ARG 29 -17.623 4.663 35.212 450 HE ARG 29 HE ARG 29 -19.014 4.147 32.932 451 1HH1 ARG 29 1HH1 ARG 29 -19.135 2.378 35.966 452 2HH1 ARG 29 2HH1 ARG 29 -20.775 1.867 35.648 453 1HH2 ARG 29 1HH2 ARG 29 -20.933 3.542 32.638 454 2HH2 ARG 29 2HH2 ARG 29 -21.815 2.508 33.773 Start of MODEL 8 1 1H5* G 1 2H5* G 1 16.554 -6.257 12.074 2 2H5* G 1 1H5* G 1 15.437 -7.178 13.102 3 H4* G 1 H4* G 1 17.011 -8.411 10.807 4 H3* G 1 H3* G 1 15.644 -7.064 9.544 5 H2* G 1 1H2* G 1 13.553 -8.863 9.351 6 2HO* G 1 2HO* G 1 14.945 -9.980 7.955 7 H1* G 1 H1* G 1 15.462 -10.821 10.238 8 H8 G 1 H8 G 1 13.530 -10.288 13.243 9 H1 G 1 H1 G 1 10.222 -13.590 8.786 10 1H2 G 1 1H2 G 1 11.107 -13.168 6.793 11 2H2 G 1 2H2 G 1 12.592 -12.215 6.665 12 1H5* G 2 1H5* G 2 11.415 -4.888 8.383 13 2H5* G 2 2H5* G 2 11.391 -6.411 9.285 14 H4* G 2 H4* G 2 12.420 -6.256 6.423 15 H3* G 2 H3* G 2 9.625 -6.539 7.515 16 H2* G 2 1H2* G 2 9.098 -8.167 5.870 17 2HO* G 2 2HO* G 2 10.500 -8.716 4.159 18 H1* G 2 H1* G 2 11.345 -9.657 6.257 19 H8 G 2 H8 G 2 11.075 -8.620 9.724 20 H1 G 2 H1 G 2 6.199 -12.511 8.057 21 1H2 G 2 1H2 G 2 6.069 -12.600 5.854 22 2H2 G 2 2H2 G 2 7.260 -11.747 4.859 23 1H5* U 3 1H5* U 3 8.273 -6.424 3.991 24 2H5* U 3 2H5* U 3 7.047 -5.170 3.732 25 H4* U 3 H4* U 3 6.086 -7.383 3.376 26 H3* U 3 H3* U 3 5.114 -6.061 5.926 27 H2* U 3 1H2* U 3 3.492 -7.863 6.026 28 2HO* U 3 2HO* U 3 3.392 -7.957 3.544 29 H1* U 3 H1* U 3 5.377 -9.779 5.566 30 H3 U 3 H3 U 3 4.286 -9.991 10.008 31 H5 U 3 H5 U 3 7.280 -7.089 9.790 32 H6 U 3 H6 U 3 7.149 -7.165 7.357 33 1H5* U 4 1H5* U 4 1.576 -7.154 3.653 34 2H5* U 4 2H5* U 4 0.410 -5.832 3.751 35 H4* U 4 H4* U 4 -0.612 -7.966 4.376 36 H3* U 4 H3* U 4 -0.293 -6.025 6.680 37 H2* U 4 1H2* U 4 -1.712 -7.518 7.905 38 2HO* U 4 2HO* U 4 -3.211 -8.036 6.219 39 H1* U 4 H1* U 4 -0.447 -9.794 6.953 40 H3 U 4 H3 U 4 0.415 -9.545 11.419 41 H5 U 4 H5 U 4 2.928 -6.637 9.770 42 H6 U 4 H6 U 4 1.871 -7.007 7.590 43 1H5* C 5 1H5* C 5 -5.263 -5.042 8.081 44 2H5* C 5 2H5* C 5 -3.712 -5.211 8.924 45 H4* C 5 H4* C 5 -5.581 -7.543 8.310 46 H3* C 5 H3* C 5 -5.226 -5.781 10.744 47 H2* C 5 1H2* C 5 -5.721 -7.689 12.117 48 2HO* C 5 2HO* C 5 -7.304 -8.527 10.391 49 H1* C 5 H1* C 5 -4.081 -9.388 10.748 50 1H4 C 5 1H4 C 5 0.630 -6.395 13.991 51 2H4 C 5 2H4 C 5 -0.069 -7.568 15.104 52 H5 C 5 H5 C 5 -0.411 -5.820 11.894 53 H6 C 5 H6 C 5 -2.224 -6.366 10.388 54 1H5* A 6 1H5* A 6 -8.746 -7.656 11.765 55 2H5* A 6 2H5* A 6 -9.927 -6.509 12.419 56 H4* A 6 H4* A 6 -9.343 -8.230 14.084 57 H3* A 6 H3* A 6 -8.401 -5.436 14.716 58 H2* A 6 1H2* A 6 -7.649 -6.286 16.826 59 2HO* A 6 2HO* A 6 -9.434 -7.696 17.269 60 H1* A 6 H1* A 6 -6.511 -8.555 15.815 61 H8 A 6 H8 A 6 -5.864 -5.736 13.326 62 1H6 A 6 1H6 A 6 -1.059 -4.426 17.152 63 2H6 A 6 2H6 A 6 -1.694 -4.114 15.539 64 H2 A 6 H2 A 6 -3.634 -7.338 19.123 65 1H5* C 7 1H5* C 7 -10.626 -4.142 19.135 66 2H5* C 7 2H5* C 7 -9.073 -3.910 18.310 67 H4* C 7 H4* C 7 -9.643 -6.197 20.236 68 H3* C 7 H3* C 7 -8.433 -3.451 20.638 69 H2* C 7 1H2* C 7 -6.912 -4.437 22.243 70 2HO* C 7 2HO* C 7 -8.740 -6.092 22.827 71 H1* C 7 H1* C 7 -6.243 -6.568 20.675 72 1H4 C 7 1H4 C 7 -2.828 -1.840 17.703 73 2H4 C 7 2H4 C 7 -2.050 -2.070 19.271 74 H5 C 7 H5 C 7 -4.932 -2.916 17.146 75 H6 C 7 H6 C 7 -6.673 -4.399 17.967 76 1H5* C 8 1H5* C 8 -8.785 -5.096 24.605 77 2H5* C 8 2H5* C 8 -9.705 -3.972 25.611 78 H4* C 8 H4* C 8 -7.619 -4.621 26.709 79 H3* C 8 H3* C 8 -7.786 -1.739 25.798 80 H2* C 8 1H2* C 8 -5.747 -1.363 26.988 81 2HO* C 8 2HO* C 8 -6.290 -2.703 28.850 82 H1* C 8 H1* C 8 -4.556 -3.716 26.169 83 1H4 C 8 1H4 C 8 -3.449 0.336 21.147 84 2H4 C 8 2H4 C 8 -2.153 0.523 22.335 85 H5 C 8 H5 C 8 -5.427 -1.006 21.655 86 H6 C 8 H6 C 8 -6.473 -2.412 23.360 87 1H5* U 9 1H5* U 9 -7.892 1.507 29.500 88 2H5* U 9 2H5* U 9 -7.328 1.373 27.829 89 H4* U 9 H4* U 9 -5.620 0.889 30.312 90 H3* U 9 H3* U 9 -5.993 3.212 28.431 91 H2* U 9 1H2* U 9 -3.695 3.740 28.514 92 2HO* U 9 2HO* U 9 -3.597 2.996 30.893 93 H1* U 9 H1* U 9 -2.819 1.173 28.169 94 H3 U 9 H3 U 9 -2.339 3.575 24.243 95 H5 U 9 H5 U 9 -5.953 1.519 23.921 96 H6 U 9 H6 U 9 -5.809 0.923 26.271 97 1H5* C 10 1H5* C 10 -3.359 4.622 31.903 98 2H5* C 10 2H5* C 10 -4.259 6.003 32.542 99 H4* C 10 H4* C 10 -1.891 6.528 32.396 100 H3* C 10 H3* C 10 -3.704 8.025 30.485 101 H2* C 10 1H2* C 10 -1.822 9.422 30.005 102 2HO* C 10 2HO* C 10 -1.118 9.280 32.386 103 H1* C 10 H1* C 10 -0.006 7.325 29.943 104 1H4 C 10 1H4 C 10 -2.452 7.190 23.888 105 2H4 C 10 2H4 C 10 -1.116 8.347 23.942 106 H5 C 10 H5 C 10 -3.300 6.170 25.941 107 H6 C 10 H6 C 10 -3.015 6.082 28.370 108 1H5* U 11 1H5* U 11 -2.072 11.386 32.046 109 2H5* U 11 2H5* U 11 -3.407 12.441 32.546 110 H4* U 11 H4* U 11 -2.104 13.598 30.877 111 H3* U 11 H3* U 11 -4.761 12.583 29.807 112 H2* U 11 1H2* U 11 -4.305 13.777 27.823 113 2HO* U 11 2HO* U 11 -3.364 15.637 29.149 114 H1* U 11 H1* U 11 -1.577 13.175 27.797 115 H3 U 11 H3 U 11 -3.052 11.022 24.087 116 H5 U 11 H5 U 11 -4.724 8.796 27.218 117 H6 U 11 H6 U 11 -3.791 10.399 28.815 118 1H5* A 12 1H5* A 12 -8.656 15.562 30.309 119 2H5* A 12 2H5* A 12 -8.432 13.970 29.571 120 H4* A 12 H4* A 12 -9.578 15.427 28.007 121 H3* A 12 H3* A 12 -6.708 14.824 27.272 122 H2* A 12 1H2* A 12 -7.150 15.853 25.162 123 2HO* A 12 2HO* A 12 -9.394 14.984 25.034 124 H1* A 12 H1* A 12 -8.415 18.018 26.244 125 H8 A 12 H8 A 12 -5.708 17.127 28.718 126 1H6 A 12 1H6 A 12 -2.121 19.867 26.565 127 2H6 A 12 2H6 A 12 -2.110 20.658 24.981 128 H2 A 12 H2 A 12 -5.757 19.849 22.873 129 1H5* A 13 1H5* A 13 -5.306 12.127 23.927 130 2H5* A 13 2H5* A 13 -4.822 13.229 25.243 131 H4* A 13 H4* A 13 -5.970 14.305 22.672 132 H3* A 13 H3* A 13 -3.063 13.677 23.294 133 H2* A 13 1H2* A 13 -2.595 15.448 21.716 134 2HO* A 13 2HO* A 13 -4.253 16.480 20.536 135 H1* A 13 H1* A 13 -4.444 17.128 22.884 136 H8 A 13 H8 A 13 -3.049 15.443 25.884 137 1H6 A 13 1H6 A 13 1.282 17.941 26.105 138 2H6 A 13 2H6 A 13 2.053 18.960 24.882 139 H2 A 13 H2 A 13 -0.379 19.151 21.343 140 1H5* C 14 1H5* C 14 -2.733 14.243 19.416 141 2H5* C 14 2H5* C 14 -1.731 13.012 18.639 142 H4* C 14 H4* C 14 -0.905 15.313 18.262 143 H3* C 14 H3* C 14 0.869 13.427 19.773 144 H2* C 14 1H2* C 14 2.578 15.100 19.763 145 2HO* C 14 2HO* C 14 1.892 15.846 17.518 146 H1* C 14 H1* C 14 0.937 17.152 20.467 147 1H4 C 14 1H4 C 14 1.958 13.836 26.058 148 2H4 C 14 2H4 C 14 3.370 14.860 25.795 149 H5 C 14 H5 C 14 0.185 13.646 24.378 150 H6 C 14 H6 C 14 -0.518 14.377 22.213 151 1H5* C 15 1H5* C 15 3.888 14.007 18.247 152 2H5* C 15 2H5* C 15 4.748 12.581 17.652 153 H4* C 15 H4* C 15 5.818 13.434 19.680 154 H3* C 15 H3* C 15 4.361 10.816 20.122 155 H2* C 15 1H2* C 15 5.393 10.791 22.309 156 2HO* C 15 2HO* C 15 7.460 11.746 21.614 157 H1* C 15 H1* C 15 4.740 13.363 22.873 158 1H4 C 15 1H4 C 15 -0.978 10.464 23.410 159 2H4 C 15 2H4 C 15 -0.183 9.977 24.938 160 H5 C 15 H5 C 15 0.149 11.030 21.481 161 H6 C 15 H6 C 15 2.163 12.084 20.678 162 1H5* G 16 1H5* G 16 7.224 7.077 21.638 163 2H5* G 16 2H5* G 16 5.505 7.330 21.277 164 H4* G 16 H4* G 16 6.851 8.528 23.730 165 H3* G 16 H3* G 16 5.454 5.870 23.350 166 H2* G 16 1H2* G 16 4.692 6.056 25.627 167 2HO* G 16 2HO* G 16 6.767 7.250 26.272 168 H1* G 16 H1* G 16 3.780 8.610 25.295 169 H8 G 16 H8 G 16 2.994 7.595 21.915 170 H1 G 16 H1 G 16 -0.592 4.279 26.130 171 1H2 G 16 1H2 G 16 1.750 5.464 28.378 172 2H2 G 16 2H2 G 16 0.284 4.511 28.170 173 1H5* G 17 1H5* G 17 6.673 5.067 26.988 174 2H5* G 17 2H5* G 17 7.736 3.652 27.003 175 H4* G 17 H4* G 17 5.913 3.344 28.583 176 H3* G 17 H3* G 17 5.734 1.585 26.118 177 H2* G 17 1H2* G 17 3.951 0.438 27.240 178 2HO* G 17 2HO* G 17 4.984 0.531 29.396 179 H1* G 17 H1* G 17 2.747 2.739 28.151 180 H8 G 17 H8 G 17 3.919 3.497 24.656 181 H1 G 17 H1 G 17 -1.464 -0.053 24.908 182 1H2 G 17 1H2 G 17 -1.627 -0.950 26.927 183 2H2 G 17 2H2 G 17 -0.465 -0.528 28.194 184 1H5* G 18 1H5* G 18 6.357 -3.148 26.596 185 2H5* G 18 2H5* G 18 5.807 -1.951 25.401 186 H4* G 18 H4* G 18 4.036 -3.016 27.637 187 H3* G 18 H3* G 18 4.286 -3.890 24.732 188 H2* G 18 1H2* G 18 1.982 -4.489 24.887 189 2HO* G 18 2HO* G 18 2.373 -5.285 27.223 190 H1* G 18 H1* G 18 1.293 -2.247 26.409 191 H8 G 18 H8 G 18 3.279 -0.660 23.781 192 H1 G 18 H1 G 18 -2.033 -3.397 21.344 193 1H2 G 18 1H2 G 18 -3.005 -4.626 22.896 194 2H2 G 18 2H2 G 18 -2.175 -4.848 24.443 195 1H5* U 19 1H5* U 19 2.226 -6.558 24.808 196 2H5* U 19 2H5* U 19 2.978 -7.789 25.827 197 H4* U 19 H4* U 19 2.995 -9.394 24.038 198 H3* U 19 H3* U 19 0.714 -8.289 25.178 199 H2* U 19 1H2* U 19 -0.777 -8.676 22.938 200 2HO* U 19 2HO* U 19 -1.040 -6.460 23.177 201 H1* U 19 H1* U 19 0.880 -8.853 21.383 202 H3 U 19 H3 U 19 -1.201 -5.634 19.003 203 H5 U 19 H5 U 19 2.111 -3.781 20.855 204 H6 U 19 H6 U 19 2.441 -5.714 22.157 205 1H5* G 20 2H5* G 20 -0.453 -13.919 23.805 206 2H5* G 20 1H5* G 20 0.184 -12.440 23.107 207 H4* G 20 H4* G 20 -2.798 -12.851 23.648 208 H3* G 20 H3* G 20 -1.069 -13.716 21.325 209 H2* G 20 1H2* G 20 -2.868 -13.260 19.821 210 2HO* G 20 2HO* G 20 -4.556 -14.061 21.354 211 H1* G 20 H1* G 20 -3.508 -10.844 20.941 212 H8 G 20 H8 G 20 0.176 -10.890 21.335 213 H1 G 20 H1 G 20 -1.871 -9.169 15.452 214 1H2 G 20 1H2 G 20 -3.905 -9.959 15.126 215 2H2 G 20 2H2 G 20 -4.744 -10.784 16.444 216 1H5* A 21 1H5* A 21 -1.572 -17.317 18.775 217 2H5* A 21 2H5* A 21 -0.840 -15.706 18.883 218 H4* A 21 H4* A 21 -3.510 -16.226 17.509 219 H3* A 21 H3* A 21 -0.687 -16.179 16.410 220 H2* A 21 1H2* A 21 -1.647 -15.403 14.342 221 2HO* A 21 2HO* A 21 -3.577 -16.724 14.386 222 H1* A 21 H1* A 21 -3.266 -13.562 15.600 223 H8 A 21 H8 A 21 0.053 -13.720 17.449 224 1H6 A 21 1H6 A 21 1.886 -9.527 13.155 225 2H6 A 21 2H6 A 21 2.361 -10.314 14.657 226 H2 A 21 H2 A 21 -1.935 -11.142 11.885 227 1H5* G 22 1H5* G 22 -0.501 -19.148 12.264 228 2H5* G 22 2H5* G 22 0.140 -17.550 12.688 229 H4* G 22 H4* G 22 -2.410 -18.045 11.087 230 H3* G 22 H3* G 22 0.448 -17.470 10.318 231 H2* G 22 1H2* G 22 -0.265 -16.043 8.554 232 2HO* G 22 2HO* G 22 -2.236 -17.517 8.164 233 H1* G 22 H1* G 22 -2.093 -14.669 10.023 234 H8 G 22 H8 G 22 0.148 -15.118 12.830 235 H1 G 22 H1 G 22 2.701 -11.189 8.412 236 1H2 G 22 1H2 G 22 0.431 -12.724 6.342 237 2H2 G 22 2H2 G 22 1.735 -11.546 6.468 238 1H5* C 23 1H5* C 23 -0.489 -18.069 6.583 239 2H5* C 23 2H5* C 23 0.475 -19.380 5.885 240 H4* C 23 H4* C 23 0.887 -17.360 4.636 241 H3* C 23 H3* C 23 3.211 -18.096 6.437 242 H2* C 23 1H2* C 23 4.445 -16.366 5.295 243 2HO* C 23 2HO* C 23 3.219 -16.864 3.184 244 H1* C 23 H1* C 23 2.412 -14.542 5.472 245 1H4 C 23 1H4 C 23 4.821 -14.441 11.560 246 2H4 C 23 2H4 C 23 5.736 -13.294 10.570 247 H5 C 23 H5 C 23 3.239 -15.999 10.541 248 H6 C 23 H6 C 23 2.169 -16.622 8.449 249 1H5* C 24 1H5* C 24 5.089 -17.681 2.688 250 2H5* C 24 2H5* C 24 6.184 -19.046 2.431 251 H4* C 24 H4* C 24 7.387 -16.937 2.205 252 H3* C 24 H3* C 24 8.113 -18.482 4.719 253 H2* C 24 1H2* C 24 9.881 -16.915 5.005 254 2HO* C 24 2HO* C 24 10.382 -16.829 2.641 255 H1* C 24 H1* C 24 8.331 -14.721 4.271 256 1H4 C 24 1H4 C 24 7.355 -15.993 10.684 257 2H4 C 24 2H4 C 24 8.610 -14.757 10.514 258 H5 C 24 H5 C 24 6.402 -17.100 8.721 259 H6 C 24 H6 C 24 6.470 -17.192 6.275 260 1H GLU 8 1H GLU 8 1.380 12.313 14.297 261 2H GLU 8 2H GLU 8 -0.193 12.716 14.088 262 3H GLU 8 3H GLU 8 0.980 13.837 13.860 263 HA GLU 8 HA GLU 8 0.185 13.164 11.729 264 1HB GLU 8 2HB GLU 8 2.917 11.956 12.333 265 2HB GLU 8 1HB GLU 8 2.277 12.254 10.719 266 1HG GLU 8 2HG GLU 8 2.875 14.392 12.805 267 2HG GLU 8 1HG GLU 8 3.869 13.989 11.412 268 H SER 9 H SER 9 -0.166 11.549 10.146 269 HA SER 9 HA SER 9 -1.183 9.667 9.395 270 1HB SER 9 2HB SER 9 1.121 8.394 10.894 271 2HB SER 9 1HB SER 9 0.209 7.670 9.554 272 HG SER 9 HG SER 9 2.146 8.678 8.839 273 H LYS 10 H LYS 10 -2.576 10.496 11.631 274 HA LYS 10 HA LYS 10 -3.231 8.380 13.463 275 1HB LYS 10 2HB LYS 10 -5.127 9.769 14.128 276 2HB LYS 10 1HB LYS 10 -3.640 10.676 14.003 277 1HG LYS 10 2HG LYS 10 -5.249 12.108 13.168 278 2HG LYS 10 1HG LYS 10 -4.444 11.521 11.717 279 1HD LYS 10 2HD LYS 10 -6.343 10.021 11.243 280 2HD LYS 10 1HD LYS 10 -7.093 10.443 12.800 281 1HE LYS 10 2HE LYS 10 -7.254 12.811 12.059 282 2HE LYS 10 1HE LYS 10 -6.504 12.382 10.517 283 1HZ LYS 10 1HZ LYS 10 -8.412 10.928 10.069 284 2HZ LYS 10 2HZ LYS 10 -8.924 12.454 10.336 285 3HZ LYS 10 3HZ LYS 10 -9.105 11.325 11.499 286 H GLY 11 H GLY 11 -5.398 7.533 13.738 287 1HA GLY 11 2HA GLY 11 -7.461 6.594 12.675 288 2HA GLY 11 1HA GLY 11 -6.508 6.272 11.231 289 H THR 12 H THR 12 -4.695 5.633 14.017 290 HA THR 12 HA THR 12 -4.683 2.728 13.597 291 HB THR 12 HB THR 12 -2.915 2.713 15.259 292 HG1 THR 12 HG1 THR 12 -3.342 5.484 15.632 293 1HG2 THR 12 1HG2 THR 12 -2.489 5.185 13.532 294 2HG2 THR 12 2HG2 THR 12 -2.242 3.503 13.007 295 3HG2 THR 12 3HG2 THR 12 -1.251 4.184 14.311 296 H ALA 13 H ALA 13 -4.578 1.330 15.674 297 HA ALA 13 HA ALA 13 -6.976 1.317 17.207 298 1HB ALA 13 1HB ALA 13 -5.759 -0.288 18.613 299 2HB ALA 13 2HB ALA 13 -4.225 0.189 17.853 300 3HB ALA 13 3HB ALA 13 -5.485 -0.615 16.887 301 H LYS 14 H LYS 14 -3.886 2.989 17.764 302 HA LYS 14 HA LYS 14 -4.546 3.867 20.472 303 1HB LYS 14 2HB LYS 14 -2.391 4.953 18.612 304 2HB LYS 14 1HB LYS 14 -2.531 5.189 20.360 305 1HG LYS 14 2HG LYS 14 -2.386 2.631 20.584 306 2HG LYS 14 1HG LYS 14 -1.926 2.600 18.875 307 1HD LYS 14 2HD LYS 14 0.023 4.109 19.439 308 2HD LYS 14 1HD LYS 14 -0.443 3.975 21.150 309 1HE LYS 14 2HE LYS 14 -0.338 1.424 20.825 310 2HE LYS 14 1HE LYS 14 0.431 1.735 19.270 311 1HZ LYS 14 1HZ LYS 14 2.053 1.365 21.036 312 2HZ LYS 14 2HZ LYS 14 1.471 2.592 21.923 313 3HZ LYS 14 3HZ LYS 14 2.212 2.905 20.490 314 H SER 15 H SER 15 -4.703 5.368 17.260 315 HA SER 15 HA SER 15 -5.800 7.894 18.047 316 1HB SER 15 2HB SER 15 -6.555 6.412 15.511 317 2HB SER 15 1HB SER 15 -6.494 8.156 15.786 318 HG SER 15 HG SER 15 -4.160 7.837 16.115 319 H ARG 16 H ARG 16 -7.397 4.837 17.168 320 HA ARG 16 HA ARG 16 -10.122 5.605 17.611 321 1HB ARG 16 2HB ARG 16 -9.443 3.652 16.327 322 2HB ARG 16 1HB ARG 16 -8.713 2.915 17.754 323 1HG ARG 16 2HG ARG 16 -10.877 2.587 18.794 324 2HG ARG 16 1HG ARG 16 -11.677 3.573 17.560 325 1HD ARG 16 2HD ARG 16 -12.048 1.171 17.193 326 2HD ARG 16 1HD ARG 16 -11.199 1.925 15.836 327 HE ARG 16 HE ARG 16 -9.117 0.956 17.326 328 1HH1 ARG 16 1HH1 ARG 16 -11.953 -0.708 16.003 329 2HH1 ARG 16 2HH1 ARG 16 -11.018 -2.208 15.935 330 1HH2 ARG 16 1HH2 ARG 16 -8.135 -1.078 17.164 331 2HH2 ARG 16 2HH2 ARG 16 -9.127 -2.370 16.481 332 H TYR 17 H TYR 17 -7.748 4.180 19.913 333 HA TYR 17 HA TYR 17 -9.571 4.218 22.129 334 1HB TYR 17 2HB TYR 17 -7.473 2.892 22.066 335 2HB TYR 17 1HB TYR 17 -6.541 4.387 22.206 336 HD1 TYR 17 HD1 TYR 17 -6.014 5.189 24.395 337 HD2 TYR 17 HD2 TYR 17 -9.340 2.502 23.843 338 HE1 TYR 17 HE1 TYR 17 -6.417 5.179 26.848 339 HE2 TYR 17 HE2 TYR 17 -9.785 2.551 26.306 340 HH TYR 17 HH TYR 17 -7.832 4.550 28.529 341 H LYS 18 H LYS 18 -7.206 6.691 21.034 342 HA LYS 18 HA LYS 18 -7.780 8.679 23.006 343 1HB LYS 18 2HB LYS 18 -5.910 8.802 21.472 344 2HB LYS 18 1HB LYS 18 -6.964 8.997 20.085 345 1HG LYS 18 2HG LYS 18 -7.041 10.987 22.385 346 2HG LYS 18 1HG LYS 18 -5.770 11.032 21.170 347 1HD LYS 18 2HD LYS 18 -7.546 11.203 19.365 348 2HD LYS 18 1HD LYS 18 -8.747 11.369 20.647 349 1HE LYS 18 2HE LYS 18 -8.257 13.571 19.955 350 2HE LYS 18 1HE LYS 18 -7.477 13.353 21.524 351 1HZ LYS 18 1HZ LYS 18 -6.118 13.227 18.874 352 2HZ LYS 18 2HZ LYS 18 -5.373 12.955 20.314 353 3HZ LYS 18 3HZ LYS 18 -5.952 14.425 19.987 354 H ALA 19 H ALA 19 -9.458 8.076 19.890 355 HA ALA 19 HA ALA 19 -11.511 10.020 20.263 356 1HB ALA 19 1HB ALA 19 -11.031 8.908 18.116 357 2HB ALA 19 2HB ALA 19 -12.742 8.763 18.568 358 3HB ALA 19 3HB ALA 19 -11.658 7.374 18.760 359 H ARG 20 H ARG 20 -11.495 6.563 21.224 360 HA ARG 20 HA ARG 20 -14.027 6.360 22.443 361 1HB ARG 20 2HB ARG 20 -12.331 4.534 21.973 362 2HB ARG 20 1HB ARG 20 -11.472 5.025 23.434 363 1HG ARG 20 2HG ARG 20 -13.547 4.546 24.763 364 2HG ARG 20 1HG ARG 20 -14.311 3.937 23.288 365 1HD ARG 20 2HD ARG 20 -11.761 2.862 24.577 366 2HD ARG 20 1HD ARG 20 -13.363 2.126 24.707 367 HE ARG 20 HE ARG 20 -12.965 2.242 21.981 368 1HH1 ARG 20 1HH1 ARG 20 -11.087 0.664 24.557 369 2HH1 ARG 20 2HH1 ARG 20 -10.475 -0.485 23.371 370 1HH2 ARG 20 1HH2 ARG 20 -12.067 0.637 20.674 371 2HH2 ARG 20 2HH2 ARG 20 -10.962 -0.503 21.448 372 H ARG 21 H ARG 21 -11.004 7.384 24.003 373 HA ARG 21 HA ARG 21 -12.123 8.207 26.552 374 1HB ARG 21 2HB ARG 21 -9.601 9.008 25.044 375 2HB ARG 21 1HB ARG 21 -10.045 9.675 26.623 376 1HG ARG 21 2HG ARG 21 -9.955 7.500 27.670 377 2HG ARG 21 1HG ARG 21 -9.689 6.699 26.116 378 1HD ARG 21 2HD ARG 21 -7.631 6.929 27.468 379 2HD ARG 21 1HD ARG 21 -7.491 7.663 25.883 380 HE ARG 21 HE ARG 21 -7.699 9.877 26.905 381 1HH1 ARG 21 1HH2 ARG 21 -7.042 7.297 29.298 382 2HH1 ARG 21 2HH2 ARG 21 -6.499 8.507 30.445 383 1HH2 ARG 21 1HH1 ARG 21 -6.676 11.174 28.395 384 2HH2 ARG 21 2HH1 ARG 21 -6.386 10.543 30.014 385 H ALA 22 H ALA 22 -11.276 10.206 23.697 386 HA ALA 22 HA ALA 22 -12.118 12.662 24.711 387 1HB ALA 22 1HB ALA 22 -12.121 11.728 21.816 388 2HB ALA 22 2HB ALA 22 -10.727 12.378 22.712 389 3HB ALA 22 3HB ALA 22 -12.125 13.414 22.372 390 H GLU 23 H GLU 23 -14.165 10.287 22.961 391 HA GLU 23 HA GLU 23 -16.555 11.884 22.890 392 1HB GLU 23 2HB GLU 23 -16.087 8.880 22.888 393 2HB GLU 23 1HB GLU 23 -17.693 9.591 22.759 394 1HG GLU 23 2HG GLU 23 -15.422 10.192 20.813 395 2HG GLU 23 1HG GLU 23 -16.643 8.951 20.567 396 H LEU 24 H LEU 24 -15.466 9.504 25.372 397 HA LEU 24 HA LEU 24 -17.690 9.885 27.138 398 1HB LEU 24 2HB LEU 24 -16.133 7.983 27.271 399 2HB LEU 24 1HB LEU 24 -14.810 9.068 27.693 400 HG LEU 24 HG LEU 24 -15.953 9.659 29.822 401 1HD1 LEU 24 1HD1 LEU 24 -17.850 8.247 30.597 402 2HD1 LEU 24 2HD1 LEU 24 -17.972 7.531 28.975 403 3HD1 LEU 24 3HD1 LEU 24 -18.308 9.260 29.226 404 1HD2 LEU 24 1HD2 LEU 24 -15.606 6.668 29.365 405 2HD2 LEU 24 2HD2 LEU 24 -15.570 7.505 30.934 406 3HD2 LEU 24 3HD2 LEU 24 -14.310 7.827 29.733 407 H ILE 25 H ILE 25 -14.573 11.547 26.908 408 HA ILE 25 HA ILE 25 -14.973 13.414 29.076 409 HB ILE 25 HB ILE 25 -13.102 13.285 26.698 410 1HG1 ILE 25 2HG1 ILE 25 -12.522 13.017 29.686 411 2HG1 ILE 25 1HG1 ILE 25 -12.949 11.643 28.683 412 1HG2 ILE 25 1HG2 ILE 25 -13.287 15.674 27.188 413 2HG2 ILE 25 2HG2 ILE 25 -11.736 15.078 27.727 414 3HG2 ILE 25 3HG2 ILE 25 -13.018 15.366 28.923 415 1HD1 ILE 25 1HD1 ILE 25 -10.976 12.130 27.202 416 2HD1 ILE 25 2HD1 ILE 25 -10.586 11.642 28.863 417 3HD1 ILE 25 3HD1 ILE 25 -10.467 13.342 28.401 418 H ALA 26 H ALA 26 -16.250 13.422 25.820 419 HA ALA 26 HA ALA 26 -17.143 16.232 26.011 420 1HB ALA 26 1HB ALA 26 -17.824 14.066 23.980 421 2HB ALA 26 2HB ALA 26 -16.516 15.260 23.828 422 3HB ALA 26 3HB ALA 26 -18.207 15.792 23.861 423 H GLU 27 H GLU 27 -18.575 12.964 26.353 424 HA GLU 27 HA GLU 27 -21.276 13.832 26.862 425 1HB GLU 27 2HB GLU 27 -19.788 11.269 27.550 426 2HB GLU 27 1HB GLU 27 -21.492 11.533 27.928 427 1HG GLU 27 2HG GLU 27 -21.972 11.961 25.529 428 2HG GLU 27 1HG GLU 27 -20.295 11.606 25.129 429 H ARG 28 H ARG 28 -18.610 13.134 29.098 430 HA ARG 28 HA ARG 28 -18.293 13.438 31.353 431 1HB ARG 28 2HB ARG 28 -19.903 15.976 30.878 432 2HB ARG 28 1HB ARG 28 -18.776 15.671 32.209 433 1HG ARG 28 2HG ARG 28 -16.943 15.337 30.530 434 2HG ARG 28 1HG ARG 28 -18.079 15.827 29.257 435 1HD ARG 28 2HD ARG 28 -18.365 18.024 30.347 436 2HD ARG 28 1HD ARG 28 -17.212 17.539 31.614 437 HE ARG 28 HE ARG 28 -16.038 17.129 29.037 438 1HH1 ARG 28 1HH1 ARG 28 -16.810 19.838 31.118 439 2HH1 ARG 28 2HH1 ARG 28 -15.552 20.837 30.432 440 1HH2 ARG 28 2HH2 ARG 28 -14.485 18.422 28.213 441 2HH2 ARG 28 1HH2 ARG 28 -14.264 20.044 28.817 442 H ARG 29 H ARG 29 -20.531 11.809 30.759 443 HA ARG 29 HA ARG 29 -22.096 11.940 33.307 444 1HB ARG 29 2HB ARG 29 -23.418 12.961 31.480 445 2HB ARG 29 1HB ARG 29 -23.267 11.476 30.532 446 1HG ARG 29 2HG ARG 29 -24.518 10.225 32.261 447 2HG ARG 29 1HG ARG 29 -24.604 11.684 33.270 448 1HD ARG 29 2HD ARG 29 -25.897 12.840 31.522 449 2HD ARG 29 1HD ARG 29 -25.784 11.435 30.464 450 HE ARG 29 HE ARG 29 -27.507 11.780 32.835 451 1HH1 ARG 29 1HH1 ARG 29 -26.348 9.415 30.519 452 2HH1 ARG 29 2HH1 ARG 29 -27.655 8.314 30.879 453 1HH2 ARG 29 1HH2 ARG 29 -29.115 10.344 33.231 454 2HH2 ARG 29 2HH2 ARG 29 -29.168 8.830 32.369 Start of MODEL 9 1 1H5* G 1 1H5* G 1 15.480 -15.765 6.707 2 2H5* G 1 2H5* G 1 17.052 -15.099 6.220 3 H4* G 1 H4* G 1 15.958 -12.805 6.179 4 H3* G 1 H3* G 1 16.161 -14.572 4.138 5 H2* G 1 1H2* G 1 13.538 -14.548 3.362 6 2HO* G 1 2HO* G 1 14.622 -16.517 3.734 7 H1* G 1 H1* G 1 12.687 -13.199 4.989 8 H8 G 1 H8 G 1 12.704 -15.045 8.108 9 H1 G 1 H1 G 1 7.737 -16.665 4.323 10 1H2 G 1 1H2 G 1 8.203 -16.051 2.239 11 2H2 G 1 2H2 G 1 9.809 -15.417 1.844 12 1H5* G 2 2H5* G 2 13.536 -10.433 1.597 13 2H5* G 2 1H5* G 2 13.127 -11.144 3.173 14 H4* G 2 H4* G 2 11.659 -11.743 0.561 15 H3* G 2 H3* G 2 10.907 -9.967 2.905 16 H2* G 2 1H2* G 2 8.647 -10.404 2.263 17 2HO* G 2 2HO* G 2 8.912 -10.197 -0.039 18 H1* G 2 H1* G 2 9.180 -13.073 1.611 19 H8 G 2 H8 G 2 10.637 -12.226 4.999 20 H1 G 2 H1 G 2 4.384 -13.835 4.976 21 1H2 G 2 1H2 G 2 3.604 -13.621 2.902 22 2H2 G 2 2H2 G 2 4.716 -13.200 1.591 23 1H5* U 3 1H5* U 3 7.663 -6.393 1.406 24 2H5* U 3 2H5* U 3 8.033 -7.395 2.815 25 H4* U 3 H4* U 3 6.070 -8.164 0.607 26 H3* U 3 H3* U 3 5.767 -6.970 3.359 27 H2* U 3 1H2* U 3 3.721 -8.177 3.632 28 2HO* U 3 2HO* U 3 2.909 -7.957 1.473 29 H1* U 3 H1* U 3 4.721 -10.544 2.715 30 H3 U 3 H3 U 3 4.347 -10.806 7.312 31 H5 U 3 H5 U 3 8.203 -9.394 6.577 32 H6 U 3 H6 U 3 7.645 -9.130 4.227 33 1H5* U 4 1H5* U 4 1.052 -4.549 2.943 34 2H5* U 4 2H5* U 4 1.873 -5.321 4.305 35 H4* U 4 H4* U 4 -0.180 -6.636 2.467 36 H3* U 4 H3* U 4 -0.188 -5.401 5.212 37 H2* U 4 1H2* U 4 -1.587 -7.076 6.098 38 2HO* U 4 2HO* U 4 -2.996 -7.205 4.188 39 H1* U 4 H1* U 4 -0.368 -9.199 4.913 40 H3 U 4 H3 U 4 0.761 -9.286 9.375 41 H5 U 4 H5 U 4 3.883 -7.326 7.412 42 H6 U 4 H6 U 4 2.519 -7.193 5.405 43 1H5* C 5 1H5* C 5 -4.393 -3.735 6.900 44 2H5* C 5 2H5* C 5 -2.771 -4.221 7.427 45 H4* C 5 H4* C 5 -5.202 -6.065 7.319 46 H3* C 5 H3* C 5 -3.659 -4.684 9.519 47 H2* C 5 1H2* C 5 -4.351 -6.368 11.032 48 2HO* C 5 2HO* C 5 -6.447 -6.926 10.168 49 H1* C 5 H1* C 5 -3.502 -8.313 9.333 50 1H4 C 5 1H4 C 5 2.167 -5.808 11.485 51 2H4 C 5 2H4 C 5 1.481 -6.779 12.797 52 H5 C 5 H5 C 5 0.874 -5.348 9.467 53 H6 C 5 H6 C 5 -1.237 -5.769 8.344 54 1H5* A 6 1H5* A 6 -8.365 -4.259 12.042 55 2H5* A 6 2H5* A 6 -6.604 -4.127 11.910 56 H4* A 6 H4* A 6 -8.075 -6.609 12.907 57 H3* A 6 H3* A 6 -6.585 -4.379 14.299 58 H2* A 6 1H2* A 6 -6.161 -5.984 16.079 59 2HO* A 6 2HO* A 6 -6.913 -8.111 15.976 60 H1* A 6 H1* A 6 -5.108 -7.731 14.298 61 H8 A 6 H8 A 6 -4.295 -4.579 12.533 62 1H6 A 6 1H6 A 6 0.044 -3.612 16.954 63 2H6 A 6 2H6 A 6 -0.500 -3.077 15.362 64 H2 A 6 H2 A 6 -2.439 -6.921 18.248 65 1H5* C 7 1H5* C 7 -8.848 -6.411 16.987 66 2H5* C 7 2H5* C 7 -9.805 -5.465 18.133 67 H4* C 7 H4* C 7 -8.379 -7.231 19.222 68 H3* C 7 H3* C 7 -7.904 -4.318 19.870 69 H2* C 7 1H2* C 7 -6.340 -5.007 21.531 70 2HO* C 7 2HO* C 7 -7.493 -6.883 22.293 71 H1* C 7 H1* C 7 -5.081 -6.841 19.944 72 1H4 C 7 1H4 C 7 -2.517 -1.181 17.861 73 2H4 C 7 2H4 C 7 -1.757 -1.547 19.411 74 H5 C 7 H5 C 7 -4.381 -2.494 17.013 75 H6 C 7 H6 C 7 -5.823 -4.383 17.477 76 1H5* C 8 1H5* C 8 -7.479 -4.702 25.017 77 2H5* C 8 2H5* C 8 -9.078 -3.964 24.880 78 H4* C 8 H4* C 8 -8.137 -2.201 23.423 79 H3* C 8 H3* C 8 -7.297 -0.892 25.049 80 H2* C 8 1H2* C 8 -5.197 -1.353 26.019 81 2HO* C 8 2HO* C 8 -6.034 -3.359 27.102 82 H1* C 8 H1* C 8 -4.349 -3.224 24.212 83 1H4 C 8 1H4 C 8 -2.832 1.971 20.690 84 2H4 C 8 2H4 C 8 -1.513 1.683 21.829 85 H5 C 8 H5 C 8 -4.949 0.796 20.884 86 H6 C 8 H6 C 8 -6.148 -0.916 22.132 87 1H5* U 9 1H5* U 9 -7.312 1.316 28.755 88 2H5* U 9 2H5* U 9 -7.112 1.327 26.991 89 H4* U 9 H4* U 9 -4.827 0.624 28.876 90 H3* U 9 H3* U 9 -5.682 3.317 27.789 91 H2* U 9 1H2* U 9 -3.366 3.917 27.778 92 2HO* U 9 2HO* U 9 -2.993 2.682 29.872 93 H1* U 9 H1* U 9 -2.532 1.437 26.825 94 H3 U 9 H3 U 9 -1.553 4.583 23.634 95 H5 U 9 H5 U 9 -5.492 3.435 22.866 96 H6 U 9 H6 U 9 -5.537 2.217 24.984 97 1H5* C 10 1H5* C 10 -2.824 4.443 31.189 98 2H5* C 10 2H5* C 10 -3.746 5.688 32.052 99 H4* C 10 H4* C 10 -1.503 6.498 31.549 100 H3* C 10 H3* C 10 -3.759 7.838 30.032 101 H2* C 10 1H2* C 10 -2.166 9.363 29.159 102 2HO* C 10 2HO* C 10 -1.051 9.410 31.384 103 H1* C 10 H1* C 10 -0.112 7.476 28.894 104 1H4 C 10 1H4 C 10 -3.303 6.958 23.203 105 2H4 C 10 2H4 C 10 -1.929 8.049 23.025 106 H5 C 10 H5 C 10 -3.961 6.146 25.422 107 H6 C 10 H6 C 10 -3.354 6.167 27.797 108 1H5* U 11 1H5* U 11 -2.540 11.537 31.194 109 2H5* U 11 2H5* U 11 -3.985 12.325 31.854 110 H4* U 11 H4* U 11 -3.314 13.537 29.882 111 H3* U 11 H3* U 11 -5.700 11.761 29.306 112 H2* U 11 1H2* U 11 -5.864 12.867 27.220 113 2HO* U 11 2HO* U 11 -5.256 15.011 28.266 114 H1* U 11 H1* U 11 -3.086 12.929 26.847 115 H3 U 11 H3 U 11 -4.412 10.148 23.527 116 H5 U 11 H5 U 11 -5.776 8.185 26.958 117 H6 U 11 H6 U 11 -4.829 9.972 28.322 118 1H5* A 12 1H5* A 12 -9.749 15.185 28.734 119 2H5* A 12 2H5* A 12 -9.450 13.718 27.784 120 H4* A 12 H4* A 12 -10.059 15.517 26.303 121 H3* A 12 H3* A 12 -7.200 14.608 26.152 122 H2* A 12 1H2* A 12 -6.778 16.191 24.440 123 2HO* A 12 2HO* A 12 -8.854 15.788 23.327 124 H1* A 12 H1* A 12 -8.186 18.274 25.511 125 H8 A 12 H8 A 12 -6.729 16.929 28.610 126 1H6 A 12 1H6 A 12 -2.269 19.163 28.213 127 2H6 A 12 2H6 A 12 -1.548 19.989 26.827 128 H2 A 12 H2 A 12 -4.173 19.812 23.439 129 1H5* A 13 1H5* A 13 -5.565 12.543 22.325 130 2H5* A 13 2H5* A 13 -5.124 13.384 23.828 131 H4* A 13 H4* A 13 -5.562 14.850 21.204 132 H3* A 13 H3* A 13 -3.063 13.647 22.423 133 H2* A 13 1H2* A 13 -1.834 15.507 21.540 134 2HO* A 13 2HO* A 13 -2.951 15.680 19.496 135 H1* A 13 H1* A 13 -3.640 17.387 22.337 136 H8 A 13 H8 A 13 -3.700 14.886 25.140 137 1H6 A 13 1H6 A 13 0.253 16.729 27.590 138 2H6 A 13 2H6 A 13 1.468 17.893 27.046 139 H2 A 13 H2 A 13 0.687 19.092 22.996 140 1H5* C 14 1H5* C 14 0.369 13.117 18.545 141 2H5* C 14 2H5* C 14 0.420 13.104 20.312 142 H4* C 14 H4* C 14 0.682 15.567 18.532 143 H3* C 14 H3* C 14 2.514 13.950 20.315 144 H2* C 14 1H2* C 14 3.689 15.836 21.008 145 2HO* C 14 2HO* C 14 3.459 16.921 18.826 146 H1* C 14 H1* C 14 1.470 17.311 21.553 147 1H4 C 14 1H4 C 14 1.249 13.137 26.579 148 2H4 C 14 2H4 C 14 2.605 14.220 26.899 149 H5 C 14 H5 C 14 0.057 13.189 24.472 150 H6 C 14 H6 C 14 -0.013 14.196 22.274 151 1H5* C 15 1H5* C 15 5.444 14.659 19.872 152 2H5* C 15 2H5* C 15 6.587 13.396 19.393 153 H4* C 15 H4* C 15 6.685 13.835 21.819 154 H3* C 15 H3* C 15 5.505 11.141 21.092 155 H2* C 15 1H2* C 15 5.575 10.638 23.433 156 2HO* C 15 2HO* C 15 7.605 11.651 23.942 157 H1* C 15 H1* C 15 4.572 13.066 24.210 158 1H4 C 15 1H4 C 15 -0.936 10.421 22.354 159 2H4 C 15 2H4 C 15 -0.690 9.778 24.004 160 H5 C 15 H5 C 15 0.887 10.989 20.954 161 H6 C 15 H6 C 15 3.099 12.007 21.021 162 1H5* G 16 1H5* G 16 8.564 7.581 23.323 163 2H5* G 16 2H5* G 16 6.861 7.742 22.858 164 H4* G 16 H4* G 16 8.008 8.668 25.527 165 H3* G 16 H3* G 16 6.647 6.128 24.631 166 H2* G 16 1H2* G 16 5.399 6.013 26.649 167 2HO* G 16 2HO* G 16 7.350 6.980 27.882 168 H1* G 16 H1* G 16 4.640 8.632 26.666 169 H8 G 16 H8 G 16 4.542 8.305 23.046 170 H1 G 16 H1 G 16 -0.090 4.796 25.840 171 1H2 G 16 1H2 G 16 1.842 5.289 28.656 172 2H2 G 16 2H2 G 16 0.364 4.590 28.011 173 1H5* G 17 1H5* G 17 7.238 4.580 28.123 174 2H5* G 17 2H5* G 17 8.249 3.126 28.045 175 H4* G 17 H4* G 17 6.045 2.618 29.022 176 H3* G 17 H3* G 17 6.701 1.428 26.325 177 H2* G 17 1H2* G 17 4.393 0.421 27.980 178 2HO* G 17 2HO* G 17 4.916 -0.624 26.094 179 H1* G 17 H1* G 17 3.267 2.316 27.969 180 H8 G 17 H8 G 17 4.554 3.916 24.789 181 H1 G 17 H1 G 17 -0.892 0.523 24.043 182 1H2 G 17 1H2 G 17 -1.279 -0.627 25.876 183 2H2 G 17 2H2 G 17 -0.249 -0.388 27.291 184 1H5* G 18 1H5* G 18 4.820 -1.584 28.833 185 2H5* G 18 2H5* G 18 5.614 -3.153 28.704 186 H4* G 18 H4* G 18 3.180 -3.281 28.385 187 H3* G 18 H3* G 18 4.795 -4.018 25.946 188 H2* G 18 1H2* G 18 2.767 -4.605 24.918 189 2HO* G 18 2HO* G 18 1.980 -5.949 26.653 190 H1* G 18 H1* G 18 1.186 -2.772 26.426 191 H8 G 18 H8 G 18 3.585 -0.946 24.159 192 H1 G 18 H1 G 18 -1.885 -3.022 21.441 193 1H2 G 18 1H2 G 18 -2.687 -4.692 22.702 194 2H2 G 18 2H2 G 18 -1.944 -5.020 24.272 195 1H5* U 19 1H5* U 19 2.174 -8.763 25.207 196 2H5* U 19 2H5* U 19 3.922 -9.039 25.282 197 H4* U 19 H4* U 19 4.213 -6.982 23.865 198 H3* U 19 H3* U 19 4.294 -7.999 21.980 199 H2* U 19 1H2* U 19 1.498 -9.105 21.960 200 2HO* U 19 2HO* U 19 3.171 -8.673 20.202 201 H1* U 19 H1* U 19 0.478 -7.297 22.779 202 H3 U 19 H3 U 19 -0.361 -5.071 18.808 203 H5 U 19 H5 U 19 2.846 -3.024 20.605 204 H6 U 19 H6 U 19 2.935 -4.715 22.312 205 1H5* G 20 1H5* G 20 1.373 -11.344 22.652 206 2H5* G 20 2H5* G 20 1.810 -12.897 21.928 207 H4* G 20 H4* G 20 -0.561 -12.242 21.561 208 H3* G 20 H3* G 20 1.116 -12.473 19.055 209 H2* G 20 1H2* G 20 -1.004 -12.257 17.858 210 2HO* G 20 2HO* G 20 -2.191 -13.381 19.771 211 H1* G 20 H1* G 20 -1.747 -10.056 19.237 212 H8 G 20 H8 G 20 2.017 -9.983 19.096 213 H1 G 20 H1 G 20 -0.771 -8.097 13.609 214 1H2 G 20 1H2 G 20 -2.826 -8.896 13.543 215 2H2 G 20 2H2 G 20 -3.526 -9.673 14.976 216 1H5* A 21 1H5* A 21 -2.351 -14.724 18.277 217 2H5* A 21 2H5* A 21 -1.963 -16.247 17.478 218 H4* A 21 H4* A 21 -3.631 -14.896 16.242 219 H3* A 21 H3* A 21 -0.981 -15.354 14.859 220 H2* A 21 1H2* A 21 -2.026 -14.431 12.892 221 2HO* A 21 2HO* A 21 -4.123 -15.366 13.129 222 H1* A 21 H1* A 21 -3.140 -12.318 14.221 223 H8 A 21 H8 A 21 0.209 -12.915 15.855 224 1H6 A 21 1H6 A 21 2.480 -9.592 11.051 225 2H6 A 21 2H6 A 21 2.896 -10.292 12.615 226 H2 A 21 H2 A 21 -1.650 -10.575 10.140 227 1H5* G 22 1H5* G 22 -2.575 -18.191 10.644 228 2H5* G 22 2H5* G 22 -1.330 -16.951 10.892 229 H4* G 22 H4* G 22 -4.210 -16.350 10.093 230 H3* G 22 H3* G 22 -1.690 -16.813 8.504 231 H2* G 22 1H2* G 22 -2.216 -15.033 7.026 232 2HO* G 22 2HO* G 22 -4.635 -15.630 7.221 233 H1* G 22 H1* G 22 -2.967 -13.246 8.938 234 H8 G 22 H8 G 22 -0.376 -14.647 11.004 235 H1 G 22 H1 G 22 2.126 -11.374 6.041 236 1H2 G 22 1H2 G 22 0.636 -11.354 4.381 237 2H2 G 22 2H2 G 22 -0.998 -11.948 4.674 238 1H5* C 23 1H5* C 23 -3.948 -16.794 5.283 239 2H5* C 23 2H5* C 23 -3.703 -18.228 4.273 240 H4* C 23 H4* C 23 -3.031 -16.222 3.067 241 H3* C 23 H3* C 23 -0.687 -17.941 3.924 242 H2* C 23 1H2* C 23 0.677 -16.484 2.560 243 2HO* C 23 2HO* C 23 -1.224 -16.204 0.965 244 H1* C 23 H1* C 23 -0.462 -14.197 3.528 245 1H4 C 23 1H4 C 23 3.492 -15.752 8.491 246 2H4 C 23 2H4 C 23 4.382 -14.730 7.356 247 H5 C 23 H5 C 23 1.311 -16.674 7.920 248 H6 C 23 H6 C 23 -0.462 -16.644 6.247 249 1H5* C 24 1H5* C 24 0.060 -17.400 -0.181 250 2H5* C 24 2H5* C 24 0.499 -18.951 -0.907 251 H4* C 24 H4* C 24 2.239 -17.296 -1.328 252 H3* C 24 H3* C 24 3.056 -19.459 0.643 253 H2* C 24 1H2* C 24 5.265 -18.582 0.491 254 2HO* C 24 2HO* C 24 5.089 -18.138 -1.879 255 H1* C 24 H1* C 24 4.454 -15.937 0.595 256 1H4 C 24 1H4 C 24 4.643 -18.210 6.792 257 2H4 C 24 2H4 C 24 6.219 -17.515 6.379 258 H5 C 24 H5 C 24 2.882 -18.411 5.109 259 H6 C 24 H6 C 24 2.336 -18.005 2.763 260 1H GLU 8 1H GLU 8 -9.975 9.900 8.722 261 2H GLU 8 2H GLU 8 -10.886 11.259 8.801 262 3H GLU 8 3H GLU 8 -11.495 9.833 9.347 263 HA GLU 8 HA GLU 8 -9.238 11.309 10.512 264 1HB GLU 8 2HB GLU 8 -10.954 11.142 12.584 265 2HB GLU 8 1HB GLU 8 -10.744 12.517 11.527 266 1HG GLU 8 2HG GLU 8 -13.068 12.208 11.913 267 2HG GLU 8 1HG GLU 8 -12.736 11.899 10.219 268 H SER 9 H SER 9 -11.419 8.548 11.359 269 HA SER 9 HA SER 9 -9.525 7.340 13.159 270 1HB SER 9 2HB SER 9 -11.957 6.984 13.282 271 2HB SER 9 1HB SER 9 -11.934 6.184 11.697 272 HG SER 9 HG SER 9 -11.866 4.724 13.505 273 H LYS 10 H LYS 10 -8.035 5.872 12.846 274 HA LYS 10 HA LYS 10 -7.150 4.916 10.195 275 1HB LYS 10 2HB LYS 10 -5.651 5.474 12.148 276 2HB LYS 10 1HB LYS 10 -6.248 4.030 12.970 277 1HG LYS 10 2HG LYS 10 -5.321 2.588 11.249 278 2HG LYS 10 1HG LYS 10 -4.889 3.969 10.237 279 1HD LYS 10 2HD LYS 10 -3.754 3.381 13.009 280 2HD LYS 10 1HD LYS 10 -2.972 2.918 11.503 281 1HE LYS 10 2HE LYS 10 -3.569 5.792 12.348 282 2HE LYS 10 1HE LYS 10 -2.020 4.975 12.544 283 1HZ LYS 10 1HZ LYS 10 -1.901 4.732 10.121 284 2HZ LYS 10 2HZ LYS 10 -2.023 6.304 10.533 285 3HZ LYS 10 3HZ LYS 10 -3.320 5.523 9.930 286 H GLY 11 H GLY 11 -9.540 3.929 12.406 287 1HA GLY 11 2HA GLY 11 -11.089 2.201 12.205 288 2HA GLY 11 1HA GLY 11 -10.122 1.451 10.939 289 H THR 12 H THR 12 -8.169 2.110 13.641 290 HA THR 12 HA THR 12 -8.247 -0.732 14.518 291 HB THR 12 HB THR 12 -5.855 -0.276 15.195 292 HG1 THR 12 HG1 THR 12 -4.911 1.546 14.219 293 1HG2 THR 12 1HG2 THR 12 -6.399 -1.388 13.032 294 2HG2 THR 12 2HG2 THR 12 -4.932 -0.399 12.937 295 3HG2 THR 12 3HG2 THR 12 -6.451 0.203 12.239 296 H ALA 13 H ALA 13 -7.362 -1.134 16.686 297 HA ALA 13 HA ALA 13 -8.926 -0.215 18.717 298 1HB ALA 13 1HB ALA 13 -6.068 -1.193 19.081 299 2HB ALA 13 2HB ALA 13 -7.445 -2.246 18.698 300 3HB ALA 13 3HB ALA 13 -7.422 -1.351 20.224 301 H LYS 14 H LYS 14 -5.830 1.282 17.823 302 HA LYS 14 HA LYS 14 -5.779 3.101 20.104 303 1HB LYS 14 2HB LYS 14 -4.004 4.267 19.016 304 2HB LYS 14 1HB LYS 14 -3.742 2.528 18.906 305 1HG LYS 14 2HG LYS 14 -4.621 2.600 16.541 306 2HG LYS 14 1HG LYS 14 -4.672 4.365 16.653 307 1HD LYS 14 2HD LYS 14 -2.183 2.633 16.995 308 2HD LYS 14 1HD LYS 14 -2.633 3.502 15.523 309 1HE LYS 14 2HE LYS 14 -2.501 5.662 16.731 310 2HE LYS 14 1HE LYS 14 -2.057 4.813 18.218 311 1HZ LYS 14 1HZ LYS 14 -0.449 4.804 15.719 312 2HZ LYS 14 2HZ LYS 14 -0.048 4.017 17.095 313 3HZ LYS 14 3HZ LYS 14 -0.094 5.647 17.069 314 H SER 15 H SER 15 -7.135 3.432 16.843 315 HA SER 15 HA SER 15 -8.073 6.178 17.238 316 1HB SER 15 2HB SER 15 -8.913 4.035 15.251 317 2HB SER 15 1HB SER 15 -9.553 5.689 15.292 318 HG SER 15 HG SER 15 -6.779 5.092 15.115 319 H ARG 16 H ARG 16 -9.603 2.953 17.546 320 HA ARG 16 HA ARG 16 -12.201 3.784 18.412 321 1HB ARG 16 2HB ARG 16 -10.589 1.309 19.193 322 2HB ARG 16 1HB ARG 16 -12.265 1.600 19.660 323 1HG ARG 16 2HG ARG 16 -12.833 1.803 17.200 324 2HG ARG 16 1HG ARG 16 -11.221 1.188 16.830 325 1HD ARG 16 2HD ARG 16 -13.263 -0.270 18.584 326 2HD ARG 16 1HD ARG 16 -13.121 -0.498 16.851 327 HE ARG 16 HE ARG 16 -11.161 -1.735 17.095 328 1HH1 ARG 16 1HH1 ARG 16 -11.990 -0.653 20.397 329 2HH1 ARG 16 2HH1 ARG 16 -10.861 -1.862 21.010 330 1HH2 ARG 16 1HH2 ARG 16 -9.959 -3.158 18.067 331 2HH2 ARG 16 2HH2 ARG 16 -9.815 -3.131 19.850 332 H TYR 17 H TYR 17 -9.343 3.063 20.451 333 HA TYR 17 HA TYR 17 -10.677 3.867 22.853 334 1HB TYR 17 2HB TYR 17 -8.666 2.321 22.615 335 2HB TYR 17 1HB TYR 17 -7.679 3.777 22.457 336 HD1 TYR 17 HD1 TYR 17 -10.281 2.134 24.602 337 HD2 TYR 17 HD2 TYR 17 -6.977 4.917 24.482 338 HE1 TYR 17 HE1 TYR 17 -10.438 2.428 27.065 339 HE2 TYR 17 HE2 TYR 17 -7.105 5.163 26.944 340 HH TYR 17 HH TYR 17 -8.074 4.379 28.869 341 H LYS 18 H LYS 18 -8.489 5.735 20.688 342 HA LYS 18 HA LYS 18 -8.413 8.109 22.274 343 1HB LYS 18 2HB LYS 18 -7.022 7.553 20.257 344 2HB LYS 18 1HB LYS 18 -8.399 7.992 19.233 345 1HG LYS 18 2HG LYS 18 -8.360 10.285 20.228 346 2HG LYS 18 1HG LYS 18 -7.001 9.817 21.257 347 1HD LYS 18 2HD LYS 18 -6.987 9.914 18.207 348 2HD LYS 18 1HD LYS 18 -6.281 11.125 19.290 349 1HE LYS 18 2HE LYS 18 -4.728 9.396 20.202 350 2HE LYS 18 1HE LYS 18 -5.413 8.208 19.085 351 1HZ LYS 18 1HZ LYS 18 -3.882 10.649 18.344 352 2HZ LYS 18 2HZ LYS 18 -4.669 9.711 17.246 353 3HZ LYS 18 3HZ LYS 18 -3.429 9.110 18.125 354 H ALA 19 H ALA 19 -10.889 7.045 19.909 355 HA ALA 19 HA ALA 19 -12.590 9.323 20.179 356 1HB ALA 19 1HB ALA 19 -14.344 7.889 19.285 357 2HB ALA 19 2HB ALA 19 -13.385 6.437 19.619 358 3HB ALA 19 3HB ALA 19 -12.826 7.613 18.410 359 H ARG 20 H ARG 20 -12.456 6.342 22.190 360 HA ARG 20 HA ARG 20 -14.583 7.103 24.009 361 1HB ARG 20 2HB ARG 20 -12.151 5.334 24.527 362 2HB ARG 20 1HB ARG 20 -13.516 5.506 25.607 363 1HG ARG 20 2HG ARG 20 -13.647 4.385 22.775 364 2HG ARG 20 1HG ARG 20 -13.604 3.438 24.254 365 1HD ARG 20 2HD ARG 20 -15.819 5.358 23.420 366 2HD ARG 20 1HD ARG 20 -15.885 3.609 23.321 367 HE ARG 20 HE ARG 20 -16.233 5.268 25.714 368 1HH1 ARG 20 1HH1 ARG 20 -15.562 1.980 24.698 369 2HH1 ARG 20 2HH1 ARG 20 -16.067 1.323 26.232 370 1HH2 ARG 20 1HH2 ARG 20 -16.844 4.368 27.622 371 2HH2 ARG 20 2HH2 ARG 20 -16.772 2.641 27.831 372 H ARG 21 H ARG 21 -11.080 7.693 24.214 373 HA ARG 21 HA ARG 21 -11.215 9.238 26.674 374 1HB ARG 21 2HB ARG 21 -9.113 9.186 24.475 375 2HB ARG 21 1HB ARG 21 -8.917 10.021 26.009 376 1HG ARG 21 2HG ARG 21 -9.342 7.015 25.678 377 2HG ARG 21 1HG ARG 21 -7.806 7.800 25.961 378 1HD ARG 21 2HD ARG 21 -10.155 7.680 27.886 379 2HD ARG 21 1HD ARG 21 -8.651 6.782 27.997 380 HE ARG 21 HE ARG 21 -8.822 9.777 28.262 381 1HH1 ARG 21 1HH1 ARG 21 -7.185 6.766 29.445 382 2HH1 ARG 21 2HH1 ARG 21 -6.439 7.774 30.664 383 1HH2 ARG 21 1HH2 ARG 21 -7.685 10.742 29.932 384 2HH2 ARG 21 2HH2 ARG 21 -6.629 9.683 30.876 385 H ALA 22 H ALA 22 -11.652 10.253 23.314 386 HA ALA 22 HA ALA 22 -11.912 13.064 23.947 387 1HB ALA 22 1HB ALA 22 -11.499 12.229 21.661 388 2HB ALA 22 2HB ALA 22 -12.959 13.231 21.741 389 3HB ALA 22 3HB ALA 22 -13.105 11.467 21.639 390 H GLU 23 H GLU 23 -14.401 10.453 23.600 391 HA GLU 23 HA GLU 23 -16.636 12.081 24.362 392 1HB GLU 23 2HB GLU 23 -16.144 9.086 24.532 393 2HB GLU 23 1HB GLU 23 -17.679 9.824 24.973 394 1HG GLU 23 2HG GLU 23 -16.396 10.112 22.222 395 2HG GLU 23 1HG GLU 23 -17.594 8.897 22.645 396 H LEU 24 H LEU 24 -14.268 10.434 26.382 397 HA LEU 24 HA LEU 24 -15.490 10.579 28.901 398 1HB LEU 24 2HB LEU 24 -13.355 9.425 28.335 399 2HB LEU 24 1HB LEU 24 -12.573 10.998 28.179 400 HG LEU 24 HG LEU 24 -12.948 11.438 30.600 401 1HD1 LEU 24 1HD1 LEU 24 -14.913 10.003 31.016 402 2HD1 LEU 24 2HD1 LEU 24 -13.573 9.542 32.070 403 3HD1 LEU 24 3HD1 LEU 24 -13.951 8.554 30.641 404 1HD2 LEU 24 1HD2 LEU 24 -10.842 10.469 29.794 405 2HD2 LEU 24 2HD2 LEU 24 -11.516 8.829 29.957 406 3HD2 LEU 24 3HD2 LEU 24 -11.259 9.841 31.395 407 H ILE 25 H ILE 25 -14.212 13.260 27.037 408 HA ILE 25 HA ILE 25 -13.751 15.245 28.984 409 HB ILE 25 HB ILE 25 -14.949 15.514 26.213 410 1HG1 ILE 25 2HG1 ILE 25 -12.124 16.097 27.229 411 2HG1 ILE 25 1HG1 ILE 25 -12.586 14.572 26.488 412 1HG2 ILE 25 1HG2 ILE 25 -14.298 17.925 26.350 413 2HG2 ILE 25 2HG2 ILE 25 -13.878 17.701 28.063 414 3HG2 ILE 25 3HG2 ILE 25 -15.558 17.528 27.498 415 1HD1 ILE 25 1HD1 ILE 25 -12.493 17.296 25.148 416 2HD1 ILE 25 2HD1 ILE 25 -13.323 15.900 24.423 417 3HD1 ILE 25 3HD1 ILE 25 -11.586 15.832 24.743 418 H ALA 26 H ALA 26 -16.887 14.144 27.669 419 HA ALA 26 HA ALA 26 -18.561 16.088 28.890 420 1HB ALA 26 1HB ALA 26 -19.210 14.597 27.027 421 2HB ALA 26 2HB ALA 26 -20.355 14.491 28.377 422 3HB ALA 26 3HB ALA 26 -19.161 13.200 28.128 423 H GLU 27 H GLU 27 -16.841 13.543 30.461 424 HA GLU 27 HA GLU 27 -18.560 13.722 32.912 425 1HB GLU 27 2HB GLU 27 -16.575 11.583 32.060 426 2HB GLU 27 1HB GLU 27 -17.474 11.614 33.580 427 1HG GLU 27 2HG GLU 27 -19.621 11.599 32.275 428 2HG GLU 27 1HG GLU 27 -18.685 11.397 30.793 429 H ARG 28 H ARG 28 -15.636 14.911 31.685 430 HA ARG 28 HA ARG 28 -14.627 15.487 34.462 431 1HB ARG 28 2HB ARG 28 -12.351 15.128 33.776 432 2HB ARG 28 1HB ARG 28 -13.327 13.715 33.445 433 1HG ARG 28 2HG ARG 28 -12.040 13.824 31.537 434 2HG ARG 28 1HG ARG 28 -13.523 14.601 31.028 435 1HD ARG 28 2HD ARG 28 -11.781 15.889 30.119 436 2HD ARG 28 1HD ARG 28 -12.358 16.862 31.454 437 HE ARG 28 HE ARG 28 -9.806 15.312 31.279 438 1HH1 ARG 28 1HH1 ARG 28 -11.604 17.551 33.370 439 2HH1 ARG 28 2HH1 ARG 28 -10.124 17.973 34.188 440 1HH2 ARG 28 1HH2 ARG 28 -8.178 15.819 32.353 441 2HH2 ARG 28 2HH2 ARG 28 -8.192 16.996 33.674 442 H ARG 29 H ARG 29 -15.673 17.028 31.677 443 HA ARG 29 HA ARG 29 -14.047 19.392 31.652 444 1HB ARG 29 2HB ARG 29 -15.560 18.677 29.831 445 2HB ARG 29 1HB ARG 29 -16.965 19.035 30.845 446 1HG ARG 29 2HG ARG 29 -16.334 21.428 30.880 447 2HG ARG 29 1HG ARG 29 -14.858 21.063 29.960 448 1HD ARG 29 2HD ARG 29 -16.276 20.222 28.075 449 2HD ARG 29 1HD ARG 29 -17.719 20.615 29.007 450 HE ARG 29 HE ARG 29 -17.440 22.880 28.564 451 1HH1 ARG 29 1HH1 ARG 29 -14.550 21.268 27.401 452 2HH1 ARG 29 2HH1 ARG 29 -14.012 22.691 26.548 453 1HH2 ARG 29 1HH2 ARG 29 -16.694 24.626 27.468 454 2HH2 ARG 29 2HH2 ARG 29 -15.192 24.529 26.589 Start of MODEL 10 1 1H5* G 1 1H5* G 1 13.402 11.770 11.911 2 2H5* G 1 2H5* G 1 12.272 12.919 12.654 3 H4* G 1 H4* G 1 11.766 11.188 14.420 4 H3* G 1 H3* G 1 10.594 11.470 11.963 5 H2* G 1 1H2* G 1 10.708 8.779 11.389 6 2HO* G 1 2HO* G 1 12.035 9.432 9.676 7 H1* G 1 H1* G 1 13.558 9.118 11.635 8 H8 G 1 H8 G 1 13.024 7.376 14.664 9 H1 G 1 H1 G 1 12.000 3.525 9.581 10 1H2 G 1 1H2 G 1 11.525 4.795 7.815 11 2H2 G 1 2H2 G 1 11.536 6.557 7.967 12 1H5* G 2 1H5* G 2 6.338 10.794 12.366 13 2H5* G 2 2H5* G 2 5.690 9.390 13.210 14 H4* G 2 H4* G 2 8.223 9.386 11.508 15 H3* G 2 H3* G 2 6.597 9.407 9.859 16 H2* G 2 1H2* G 2 6.435 6.727 9.538 17 2HO* G 2 2HO* G 2 8.700 6.642 9.216 18 H1* G 2 H1* G 2 6.304 6.252 11.806 19 H8 G 2 H8 G 2 8.963 5.905 13.682 20 H1 G 2 H1 G 2 9.066 1.166 9.296 21 1H2 G 2 1H2 G 2 8.381 1.959 7.361 22 2H2 G 2 2H2 G 2 7.892 3.653 7.220 23 1H5* U 3 1H5* U 3 5.398 7.993 7.668 24 2H5* U 3 2H5* U 3 3.760 8.239 7.025 25 H4* U 3 H4* U 3 4.633 6.250 5.996 26 H3* U 3 H3* U 3 2.736 5.521 8.255 27 H2* U 3 1H2* U 3 2.939 3.252 7.509 28 2HO* U 3 2HO* U 3 3.144 4.009 5.148 29 H1* U 3 H1* U 3 5.650 3.393 7.243 30 H3 U 3 H3 U 3 5.814 0.990 10.998 31 H5 U 3 H5 U 3 4.564 4.739 12.343 32 H6 U 3 H6 U 3 4.252 5.446 10.024 33 1H5* U 4 1H5* U 4 1.285 3.468 4.832 34 2H5* U 4 2H5* U 4 -0.476 3.360 4.855 35 H4* U 4 H4* U 4 0.636 1.139 4.729 36 H3* U 4 H3* U 4 -0.969 1.735 7.217 37 H2* U 4 1H2* U 4 -0.520 -0.440 7.970 38 2HO* U 4 2HO* U 4 -1.154 -1.476 5.989 39 H1* U 4 H1* U 4 2.000 -0.674 6.671 40 H3 U 4 H3 U 4 3.030 -1.701 10.960 41 H5 U 4 H5 U 4 2.000 2.337 11.179 42 H6 U 4 H6 U 4 1.268 2.243 8.835 43 1H5* C 5 1H5* C 5 -4.036 1.278 9.010 44 2H5* C 5 2H5* C 5 -2.408 0.830 8.556 45 H4* C 5 H4* C 5 -4.410 -1.328 8.131 46 H3* C 5 H3* C 5 -3.892 -0.240 10.909 47 H2* C 5 1H2* C 5 -4.143 -2.512 11.663 48 2HO* C 5 2HO* C 5 -5.836 -3.207 10.278 49 H1* C 5 H1* C 5 -2.532 -3.536 9.701 50 1H4 C 5 1H4 C 5 1.428 -0.763 14.185 51 2H4 C 5 2H4 C 5 1.218 -2.461 14.631 52 H5 C 5 H5 C 5 0.106 0.279 12.440 53 H6 C 5 H6 C 5 -1.472 -0.143 10.665 54 1H5* A 6 1H5* A 6 -8.218 -2.370 13.367 55 2H5* A 6 2H5* A 6 -6.619 -1.860 13.938 56 H4* A 6 H4* A 6 -7.358 -4.626 12.903 57 H3* A 6 H3* A 6 -6.647 -3.428 15.598 58 H2* A 6 1H2* A 6 -5.448 -5.352 16.220 59 2HO* A 6 2HO* A 6 -7.017 -6.828 15.088 60 H1* A 6 H1* A 6 -4.063 -5.585 13.889 61 H8 A 6 H8 A 6 -4.107 -1.945 13.777 62 1H6 A 6 1H6 A 6 0.394 -2.300 18.148 63 2H6 A 6 2H6 A 6 -0.259 -1.257 16.884 64 H2 A 6 H2 A 6 -1.859 -6.014 18.214 65 1H5* C 7 1H5* C 7 -10.492 -3.830 18.859 66 2H5* C 7 2H5* C 7 -9.295 -2.807 18.088 67 H4* C 7 H4* C 7 -8.789 -5.714 18.904 68 H3* C 7 H3* C 7 -8.325 -3.081 20.338 69 H2* C 7 1H2* C 7 -6.591 -4.204 21.536 70 2HO* C 7 2HO* C 7 -7.857 -6.229 21.775 71 H1* C 7 H1* C 7 -5.745 -5.647 19.271 72 1H4 C 7 1H4 C 7 -2.291 -0.099 18.795 73 2H4 C 7 2H4 C 7 -1.681 -0.800 20.286 74 H5 C 7 H5 C 7 -4.103 -1.043 17.564 75 H6 C 7 H6 C 7 -5.846 -2.726 17.580 76 1H5* C 8 1H5* C 8 -9.256 -2.582 24.897 77 2H5* C 8 2H5* C 8 -8.299 -1.815 23.612 78 H4* C 8 H4* C 8 -7.211 -3.969 25.482 79 H3* C 8 H3* C 8 -7.165 -0.942 25.582 80 H2* C 8 1H2* C 8 -5.064 -1.107 26.721 81 2HO* C 8 2HO* C 8 -5.669 -3.043 27.990 82 H1* C 8 H1* C 8 -4.094 -3.039 25.011 83 1H4 C 8 1H4 C 8 -3.044 2.400 21.552 84 2H4 C 8 2H4 C 8 -1.683 2.115 22.653 85 H5 C 8 H5 C 8 -5.066 1.008 21.711 86 H6 C 8 H6 C 8 -6.073 -0.873 22.893 87 1H5* U 9 1H5* U 9 -7.141 1.320 29.693 88 2H5* U 9 2H5* U 9 -6.807 1.543 27.970 89 H4* U 9 H4* U 9 -4.690 0.638 29.953 90 H3* U 9 H3* U 9 -5.610 3.347 28.956 91 H2* U 9 1H2* U 9 -3.403 4.134 28.964 92 2HO* U 9 2HO* U 9 -2.811 3.091 31.022 93 H1* U 9 H1* U 9 -2.281 1.797 27.961 94 H3 U 9 H3 U 9 -1.707 4.895 24.666 95 H5 U 9 H5 U 9 -5.650 3.605 24.201 96 H6 U 9 H6 U 9 -5.478 2.377 26.293 97 1H5* C 10 1H5* C 10 -5.038 7.038 31.870 98 2H5* C 10 2H5* C 10 -5.023 6.655 30.136 99 H4* C 10 H4* C 10 -2.507 6.918 31.846 100 H3* C 10 H3* C 10 -3.938 8.890 30.027 101 H2* C 10 1H2* C 10 -1.829 9.845 29.582 102 2HO* C 10 2HO* C 10 -1.247 9.601 31.982 103 H1* C 10 H1* C 10 -0.462 7.351 29.736 104 1H4 C 10 1H4 C 10 -1.994 8.763 23.437 105 2H4 C 10 2H4 C 10 -0.425 9.437 23.817 106 H5 C 10 H5 C 10 -3.175 7.375 25.147 107 H6 C 10 H6 C 10 -3.276 6.925 27.531 108 1H5* U 11 1H5* U 11 -2.526 11.995 31.400 109 2H5* U 11 2H5* U 11 -3.819 13.076 31.969 110 H4* U 11 H4* U 11 -2.825 14.095 30.005 111 H3* U 11 H3* U 11 -5.481 12.758 29.428 112 H2* U 11 1H2* U 11 -5.419 13.624 27.261 113 2HO* U 11 2HO* U 11 -4.506 15.753 28.207 114 H1* U 11 H1* U 11 -2.618 13.345 27.008 115 H3 U 11 H3 U 11 -3.790 10.417 23.758 116 H5 U 11 H5 U 11 -5.796 8.907 27.096 117 H6 U 11 H6 U 11 -4.861 10.728 28.454 118 1H5* A 12 1H5* A 12 -9.150 16.376 29.101 119 2H5* A 12 2H5* A 12 -9.276 14.713 28.511 120 H4* A 12 H4* A 12 -10.001 16.222 26.765 121 H3* A 12 H3* A 12 -7.309 14.938 26.259 122 H2* A 12 1H2* A 12 -7.242 16.016 24.140 123 2HO* A 12 2HO* A 12 -9.642 15.604 23.829 124 H1* A 12 H1* A 12 -8.251 18.437 24.977 125 H8 A 12 H8 A 12 -6.027 17.695 27.809 126 1H6 A 12 1H6 A 12 -1.811 19.399 25.703 127 2H6 A 12 2H6 A 12 -1.484 19.793 24.010 128 H2 A 12 H2 A 12 -4.923 18.971 21.583 129 1H5* A 13 1H5* A 13 -6.329 11.780 23.416 130 2H5* A 13 2H5* A 13 -5.706 12.991 24.568 131 H4* A 13 H4* A 13 -6.322 13.690 21.690 132 H3* A 13 H3* A 13 -3.745 12.578 22.786 133 H2* A 13 1H2* A 13 -2.644 13.909 21.121 134 2HO* A 13 2HO* A 13 -4.044 13.609 19.357 135 H1* A 13 H1* A 13 -4.188 16.128 21.567 136 H8 A 13 H8 A 13 -3.688 14.948 25.039 137 1H6 A 13 1H6 A 13 0.801 17.050 25.719 138 2H6 A 13 2H6 A 13 1.922 17.710 24.523 139 H2 A 13 H2 A 13 0.312 17.286 20.565 140 1H5* C 14 1H5* C 14 -0.994 10.163 19.611 141 2H5* C 14 2H5* C 14 -0.847 11.024 21.153 142 H4* C 14 H4* C 14 -0.541 12.294 18.390 143 H3* C 14 H3* C 14 1.395 11.311 20.483 144 H2* C 14 1H2* C 14 2.900 13.062 19.948 145 2HO* C 14 2HO* C 14 2.219 13.017 17.575 146 H1* C 14 H1* C 14 1.020 15.007 20.062 147 1H4 C 14 1H4 C 14 1.540 13.511 26.426 148 2H4 C 14 2H4 C 14 3.062 14.290 25.990 149 H5 C 14 H5 C 14 -0.130 12.955 24.742 150 H6 C 14 H6 C 14 -0.608 12.952 22.390 151 1H5* C 15 1H5* C 15 4.266 11.740 18.321 152 2H5* C 15 2H5* C 15 5.280 10.304 18.110 153 H4* C 15 H4* C 15 6.470 12.092 19.331 154 H3* C 15 H3* C 15 5.812 9.601 20.916 155 H2* C 15 1H2* C 15 7.063 10.525 22.733 156 2HO* C 15 2HO* C 15 8.744 11.450 21.235 157 H1* C 15 H1* C 15 6.084 13.091 22.454 158 1H4 C 15 1H4 C 15 1.541 9.770 25.918 159 2H4 C 15 2H4 C 15 2.785 10.350 27.006 160 H5 C 15 H5 C 15 1.815 10.052 23.467 161 H6 C 15 H6 C 15 3.312 10.879 21.741 162 1H5* G 16 1H5* G 16 8.024 6.312 22.263 163 2H5* G 16 2H5* G 16 6.454 7.099 22.035 164 H4* G 16 H4* G 16 8.283 7.810 24.359 165 H3* G 16 H3* G 16 6.278 5.572 24.044 166 H2* G 16 1H2* G 16 5.658 5.837 26.340 167 2HO* G 16 2HO* G 16 7.944 6.493 26.972 168 H1* G 16 H1* G 16 5.278 8.516 26.125 169 H8 G 16 H8 G 16 4.365 7.922 22.685 170 H1 G 16 H1 G 16 0.118 5.015 26.562 171 1H2 G 16 1H2 G 16 2.561 5.575 28.948 172 2H2 G 16 2H2 G 16 0.974 4.887 28.620 173 1H5* G 17 1H5* G 17 7.752 4.078 27.423 174 2H5* G 17 2H5* G 17 8.404 2.453 27.154 175 H4* G 17 H4* G 17 6.751 2.390 28.918 176 H3* G 17 H3* G 17 5.796 1.109 26.341 177 H2* G 17 1H2* G 17 3.919 0.300 27.639 178 2HO* G 17 2HO* G 17 5.364 0.144 29.672 179 H1* G 17 H1* G 17 3.387 2.747 28.693 180 H8 G 17 H8 G 17 4.673 3.816 25.395 181 H1 G 17 H1 G 17 -0.977 0.736 24.945 182 1H2 G 17 1H2 G 17 -1.297 -0.431 26.766 183 2H2 G 17 2H2 G 17 -0.176 -0.281 28.130 184 1H5* G 18 1H5* G 18 4.840 -1.828 29.019 185 2H5* G 18 2H5* G 18 5.621 -3.345 28.560 186 H4* G 18 H4* G 18 3.227 -3.655 28.977 187 H3* G 18 H3* G 18 4.101 -4.026 26.101 188 H2* G 18 1H2* G 18 1.899 -4.886 25.692 189 2HO* G 18 2HO* G 18 1.896 -5.963 27.929 190 H1* G 18 H1* G 18 0.620 -2.929 27.182 191 H8 G 18 H8 G 18 3.264 -1.039 25.382 192 H1 G 18 H1 G 18 -1.913 -2.553 21.817 193 1H2 G 18 1H2 G 18 -2.917 -4.308 22.723 194 2H2 G 18 2H2 G 18 -2.321 -4.953 24.253 195 1H5* U 19 1H5* U 19 2.323 -7.740 26.502 196 2H5* U 19 2H5* U 19 3.456 -8.973 25.918 197 H4* U 19 H4* U 19 1.382 -9.042 24.620 198 H3* U 19 H3* U 19 3.865 -8.093 23.184 199 H2* U 19 1H2* U 19 1.424 -8.864 21.607 200 2HO* U 19 2HO* U 19 3.602 -8.171 20.853 201 H1* U 19 H1* U 19 0.104 -7.397 22.592 202 H3 U 19 H3 U 19 -0.021 -4.172 19.477 203 H5 U 19 H5 U 19 3.285 -3.066 21.801 204 H6 U 19 H6 U 19 2.897 -5.043 23.216 205 1H5* G 20 1H5* G 20 1.273 -11.362 21.131 206 2H5* G 20 2H5* G 20 2.378 -12.506 20.361 207 H4* G 20 H4* G 20 0.603 -12.067 18.833 208 H3* G 20 H3* G 20 3.071 -10.532 17.965 209 H2* G 20 1H2* G 20 1.867 -10.177 15.915 210 2HO* G 20 2HO* G 20 0.946 -12.366 15.812 211 H1* G 20 H1* G 20 -0.546 -9.689 17.205 212 H8 G 20 H8 G 20 2.480 -8.084 18.852 213 H1 G 20 H1 G 20 -0.022 -4.672 13.976 214 1H2 G 20 1H2 G 20 -1.485 -5.930 12.903 215 2H2 G 20 2H2 G 20 -1.842 -7.566 13.474 216 1H5* A 21 1H5* A 21 5.206 -12.029 13.808 217 2H5* A 21 2H5* A 21 5.212 -10.595 14.861 218 H4* A 21 H4* A 21 3.167 -11.133 12.669 219 H3* A 21 H3* A 21 5.484 -9.150 12.743 220 H2* A 21 1H2* A 21 4.178 -7.913 11.165 221 2HO* A 21 2HO* A 21 3.376 -9.872 10.019 222 H1* A 21 H1* A 21 1.845 -8.279 12.598 223 H8 A 21 H8 A 21 4.626 -7.601 15.073 224 1H6 A 21 1H6 A 21 4.008 -1.624 13.169 225 2H6 A 21 2H6 A 21 4.838 -2.614 14.373 226 H2 A 21 H2 A 21 1.696 -4.101 10.533 227 1H5* G 22 1H5* G 22 8.871 -9.247 9.612 228 2H5* G 22 2H5* G 22 8.565 -7.718 10.432 229 H4* G 22 H4* G 22 6.663 -9.186 8.560 230 H3* G 22 H3* G 22 8.368 -6.708 8.408 231 H2* G 22 1H2* G 22 6.728 -5.584 7.115 232 2HO* G 22 2HO* G 22 6.157 -7.760 6.011 233 H1* G 22 H1* G 22 4.589 -6.329 8.640 234 H8 G 22 H8 G 22 6.577 -6.104 11.560 235 H1 G 22 H1 G 22 5.840 -0.284 8.885 236 1H2 G 22 1H2 G 22 5.159 -2.115 6.079 237 2H2 G 22 2H2 G 22 5.323 -0.503 6.778 238 1H5* C 23 1H5* C 23 7.483 -6.239 4.719 239 2H5* C 23 2H5* C 23 8.921 -6.378 3.694 240 H4* C 23 H4* C 23 7.936 -4.208 3.328 241 H3* C 23 H3* C 23 10.481 -4.120 4.961 242 H2* C 23 1H2* C 23 10.385 -1.754 4.855 243 2HO* C 23 2HO* C 23 9.740 -1.555 2.633 244 H1* C 23 H1* C 23 7.659 -1.573 5.257 245 1H4 C 23 1H4 C 23 10.024 -2.365 11.334 246 2H4 C 23 2H4 C 23 9.858 -0.631 11.021 247 H5 C 23 H5 C 23 9.657 -4.015 9.578 248 H6 C 23 H6 C 23 9.062 -4.294 7.247 249 1H5* C 24 1H5* C 24 13.978 -1.475 2.341 250 2H5* C 24 2H5* C 24 13.443 -1.757 4.007 251 H4* C 24 H4* C 24 12.490 0.527 2.222 252 H3* C 24 H3* C 24 14.430 0.354 4.554 253 H2* C 24 1H2* C 24 13.790 2.561 5.176 254 2HO* C 24 2HO* C 24 13.612 3.318 2.885 255 H1* C 24 H1* C 24 11.091 2.117 4.808 256 1H4 C 24 1H4 C 24 12.928 -0.435 10.636 257 2H4 C 24 2H4 C 24 12.464 1.256 10.877 258 H5 C 24 H5 C 24 12.973 -1.428 8.413 259 H6 C 24 H6 C 24 12.638 -0.975 6.040 260 1H GLU 8 1H GLU 8 -7.629 15.933 12.116 261 2H GLU 8 2H GLU 8 -6.965 14.965 13.266 262 3H GLU 8 3H GLU 8 -8.585 14.965 13.042 263 HA GLU 8 HA GLU 8 -8.401 13.967 10.894 264 1HB GLU 8 2HB GLU 8 -5.391 14.118 11.390 265 2HB GLU 8 1HB GLU 8 -6.155 13.132 10.157 266 1HG GLU 8 2HG GLU 8 -5.481 14.981 8.964 267 2HG GLU 8 1HG GLU 8 -7.204 15.241 9.196 268 H SER 9 H SER 9 -8.316 11.684 10.606 269 HA SER 9 HA SER 9 -7.248 10.013 12.798 270 1HB SER 9 2HB SER 9 -9.366 8.683 12.857 271 2HB SER 9 1HB SER 9 -9.500 10.306 13.539 272 HG SER 9 HG SER 9 -10.302 9.566 10.896 273 H LYS 10 H LYS 10 -6.353 8.203 12.100 274 HA LYS 10 HA LYS 10 -6.968 7.096 9.403 275 1HB LYS 10 2HB LYS 10 -4.680 6.831 8.860 276 2HB LYS 10 1HB LYS 10 -4.994 8.526 9.180 277 1HG LYS 10 2HG LYS 10 -3.849 8.359 11.357 278 2HG LYS 10 1HG LYS 10 -3.628 6.609 11.134 279 1HD LYS 10 2HD LYS 10 -2.291 7.021 9.093 280 2HD LYS 10 1HD LYS 10 -2.509 8.768 9.289 281 1HE LYS 10 2HE LYS 10 -1.265 8.703 11.420 282 2HE LYS 10 1HE LYS 10 -1.092 6.944 11.282 283 1HZ LYS 10 1HZ LYS 10 0.900 8.152 10.445 284 2HZ LYS 10 2HZ LYS 10 -0.009 8.884 9.314 285 3HZ LYS 10 3HZ LYS 10 0.186 7.262 9.256 286 H GLY 11 H GLY 11 -5.425 4.956 9.233 287 1HA GLY 11 2HA GLY 11 -6.793 3.036 10.895 288 2HA GLY 11 1HA GLY 11 -5.557 2.695 9.694 289 H THR 12 H THR 12 -6.055 3.810 12.998 290 HA THR 12 HA THR 12 -3.956 2.002 13.991 291 HB THR 12 HB THR 12 -3.014 3.528 15.576 292 HG1 THR 12 HG1 THR 12 -4.907 5.355 14.567 293 1HG2 THR 12 1HG2 THR 12 -3.005 5.021 12.929 294 2HG2 THR 12 2HG2 THR 12 -1.955 3.643 13.341 295 3HG2 THR 12 3HG2 THR 12 -1.832 5.160 14.252 296 H ALA 13 H ALA 13 -4.225 1.912 16.563 297 HA ALA 13 HA ALA 13 -7.099 1.887 17.292 298 1HB ALA 13 1HB ALA 13 -4.575 1.317 18.881 299 2HB ALA 13 2HB ALA 13 -5.857 0.193 18.331 300 3HB ALA 13 3HB ALA 13 -6.209 1.378 19.582 301 H LYS 14 H LYS 14 -4.213 3.879 18.060 302 HA LYS 14 HA LYS 14 -5.219 5.567 20.038 303 1HB LYS 14 2HB LYS 14 -3.152 5.922 17.855 304 2HB LYS 14 1HB LYS 14 -3.601 7.305 18.851 305 1HG LYS 14 2HG LYS 14 -3.036 6.146 20.894 306 2HG LYS 14 1HG LYS 14 -2.647 4.657 20.007 307 1HD LYS 14 2HD LYS 14 -0.773 5.744 18.897 308 2HD LYS 14 1HD LYS 14 -1.229 7.326 19.569 309 1HE LYS 14 2HE LYS 14 -0.805 6.549 21.844 310 2HE LYS 14 1HE LYS 14 -0.449 4.916 21.271 311 1HZ LYS 14 1HZ LYS 14 1.115 7.313 20.449 312 2HZ LYS 14 2HZ LYS 14 1.498 5.750 20.157 313 3HZ LYS 14 3HZ LYS 14 1.542 6.344 21.688 314 H SER 15 H SER 15 -5.442 6.194 16.571 315 HA SER 15 HA SER 15 -6.795 8.671 16.559 316 1HB SER 15 2HB SER 15 -7.458 7.974 14.223 317 2HB SER 15 1HB SER 15 -5.769 7.623 14.591 318 HG SER 15 HG SER 15 -6.995 5.870 13.593 319 H ARG 16 H ARG 16 -8.237 5.435 16.503 320 HA ARG 16 HA ARG 16 -11.013 6.311 16.863 321 1HB ARG 16 2HB ARG 16 -9.667 3.590 17.131 322 2HB ARG 16 1HB ARG 16 -11.411 3.856 17.256 323 1HG ARG 16 2HG ARG 16 -11.505 4.748 14.980 324 2HG ARG 16 1HG ARG 16 -9.753 4.593 14.791 325 1HD ARG 16 2HD ARG 16 -11.626 2.262 15.338 326 2HD ARG 16 1HD ARG 16 -11.098 2.757 13.724 327 HE ARG 16 HE ARG 16 -8.686 2.441 14.805 328 1HH1 ARG 16 1HH1 ARG 16 -11.387 0.175 15.292 329 2HH1 ARG 16 2HH1 ARG 16 -10.200 -1.119 15.516 330 1HH2 ARG 16 1HH2 ARG 16 -7.444 0.668 14.993 331 2HH2 ARG 16 2HH2 ARG 16 -8.234 -0.877 15.409 332 H TYR 17 H TYR 17 -8.545 5.131 19.108 333 HA TYR 17 HA TYR 17 -10.196 4.883 21.405 334 1HB TYR 17 2HB TYR 17 -7.791 4.028 20.948 335 2HB TYR 17 1HB TYR 17 -7.258 5.592 21.544 336 HD1 TYR 17 HD1 TYR 17 -7.800 6.231 23.957 337 HD2 TYR 17 HD2 TYR 17 -8.560 2.287 22.371 338 HE1 TYR 17 HE1 TYR 17 -8.063 5.334 26.275 339 HE2 TYR 17 HE2 TYR 17 -8.777 1.400 24.690 340 HH TYR 17 HH TYR 17 -8.761 1.885 26.922 341 H LYS 18 H LYS 18 -8.628 7.735 20.045 342 HA LYS 18 HA LYS 18 -9.115 9.632 22.103 343 1HB LYS 18 2HB LYS 18 -7.811 9.936 19.974 344 2HB LYS 18 1HB LYS 18 -9.341 10.086 19.096 345 1HG LYS 18 2HG LYS 18 -9.920 12.093 20.373 346 2HG LYS 18 1HG LYS 18 -8.501 11.861 21.421 347 1HD LYS 18 2HD LYS 18 -6.980 12.253 19.572 348 2HD LYS 18 1HD LYS 18 -8.329 12.371 18.422 349 1HE LYS 18 2HE LYS 18 -9.161 14.381 19.457 350 2HE LYS 18 1HE LYS 18 -8.081 14.204 20.840 351 1HZ LYS 18 1HZ LYS 18 -6.187 14.614 19.368 352 2HZ LYS 18 2HZ LYS 18 -7.250 15.848 19.241 353 3HZ LYS 18 3HZ LYS 18 -7.167 14.726 18.059 354 H ALA 19 H ALA 19 -11.424 8.348 19.691 355 HA ALA 19 HA ALA 19 -13.649 9.980 20.647 356 1HB ALA 19 1HB ALA 19 -13.699 7.404 19.019 357 2HB ALA 19 2HB ALA 19 -13.562 9.048 18.349 358 3HB ALA 19 3HB ALA 19 -15.021 8.562 19.232 359 H ARG 20 H ARG 20 -12.495 6.672 21.324 360 HA ARG 20 HA ARG 20 -14.549 5.829 23.118 361 1HB ARG 20 2HB ARG 20 -12.645 4.455 22.074 362 2HB ARG 20 1HB ARG 20 -11.613 5.061 23.376 363 1HG ARG 20 2HG ARG 20 -13.253 4.112 25.038 364 2HG ARG 20 1HG ARG 20 -14.159 3.409 23.693 365 1HD ARG 20 2HD ARG 20 -11.249 2.818 24.392 366 2HD ARG 20 1HD ARG 20 -12.633 1.806 24.828 367 HE ARG 20 HE ARG 20 -12.556 2.220 21.969 368 1HH1 ARG 20 1HH1 ARG 20 -11.011 0.206 24.446 369 2HH1 ARG 20 2HH1 ARG 20 -10.632 -0.997 23.200 370 1HH2 ARG 20 1HH2 ARG 20 -11.940 0.541 20.571 371 2HH2 ARG 20 2HH2 ARG 20 -11.083 -0.824 21.293 372 H ARG 21 H ARG 21 -11.553 7.544 23.835 373 HA ARG 21 HA ARG 21 -11.884 8.060 26.648 374 1HB ARG 21 2HB ARG 21 -10.435 9.458 24.376 375 2HB ARG 21 1HB ARG 21 -10.414 10.116 26.000 376 1HG ARG 21 2HG ARG 21 -9.596 7.236 25.550 377 2HG ARG 21 1HG ARG 21 -8.479 8.534 25.130 378 1HD ARG 21 2HD ARG 21 -9.714 8.141 27.884 379 2HD ARG 21 1HD ARG 21 -8.073 7.651 27.409 380 HE ARG 21 HE ARG 21 -8.323 10.409 26.772 381 1HH1 ARG 21 1HH1 ARG 21 -8.137 8.537 29.712 382 2HH1 ARG 21 2HH1 ARG 21 -7.321 9.820 30.553 383 1HH2 ARG 21 2HH2 ARG 21 -7.649 11.963 27.818 384 2HH2 ARG 21 1HH2 ARG 21 -7.476 11.991 29.569 385 H ALA 22 H ALA 22 -12.815 10.103 23.854 386 HA ALA 22 HA ALA 22 -13.782 12.287 25.268 387 1HB ALA 22 1HB ALA 22 -14.826 11.219 22.619 388 2HB ALA 22 2HB ALA 22 -13.387 12.243 22.843 389 3HB ALA 22 3HB ALA 22 -14.998 12.875 23.229 390 H GLU 23 H GLU 23 -15.582 9.283 24.638 391 HA GLU 23 HA GLU 23 -18.176 10.128 25.462 392 1HB GLU 23 2HB GLU 23 -16.808 7.421 25.704 393 2HB GLU 23 1HB GLU 23 -18.516 7.685 26.026 394 1HG GLU 23 2HG GLU 23 -17.197 8.271 23.341 395 2HG GLU 23 1HG GLU 23 -17.990 6.759 23.750 396 H LEU 24 H LEU 24 -15.449 9.004 27.465 397 HA LEU 24 HA LEU 24 -16.909 9.167 29.996 398 1HB LEU 24 2HB LEU 24 -14.987 7.667 29.736 399 2HB LEU 24 1HB LEU 24 -13.943 9.022 29.313 400 HG LEU 24 HG LEU 24 -14.211 9.969 31.595 401 1HD1 LEU 24 1HD1 LEU 24 -15.761 7.400 32.159 402 2HD1 LEU 24 2HD1 LEU 24 -16.408 9.056 32.232 403 3HD1 LEU 24 3HD1 LEU 24 -15.175 8.544 33.387 404 1HD2 LEU 24 1HD2 LEU 24 -13.313 7.062 31.540 405 2HD2 LEU 24 2HD2 LEU 24 -12.852 8.286 32.746 406 3HD2 LEU 24 3HD2 LEU 24 -12.336 8.468 31.062 407 H ILE 25 H ILE 25 -14.572 11.230 28.277 408 HA ILE 25 HA ILE 25 -14.355 13.260 30.256 409 HB ILE 25 HB ILE 25 -13.860 13.337 27.273 410 1HG1 ILE 25 2HG1 ILE 25 -11.832 13.249 29.555 411 2HG1 ILE 25 1HG1 ILE 25 -12.512 11.768 28.899 412 1HG2 ILE 25 1HG2 ILE 25 -14.164 15.660 28.019 413 2HG2 ILE 25 2HG2 ILE 25 -12.458 15.368 27.728 414 3HG2 ILE 25 3HG2 ILE 25 -13.070 15.392 29.394 415 1HD1 ILE 25 1HD1 ILE 25 -11.681 12.312 26.653 416 2HD1 ILE 25 2HD1 ILE 25 -10.379 12.219 27.854 417 3HD1 ILE 25 3HD1 ILE 25 -10.952 13.798 27.290 418 H ALA 26 H ALA 26 -16.752 12.925 27.653 419 HA ALA 26 HA ALA 26 -18.066 15.417 27.922 420 1HB ALA 26 1HB ALA 26 -19.982 14.235 26.914 421 2HB ALA 26 2HB ALA 26 -19.212 12.672 27.257 422 3HB ALA 26 3HB ALA 26 -18.464 13.802 26.104 423 H GLU 27 H GLU 27 -18.225 12.602 30.071 424 HA GLU 27 HA GLU 27 -20.367 13.839 31.739 425 1HB GLU 27 2HB GLU 27 -18.864 11.210 32.058 426 2HB GLU 27 1HB GLU 27 -20.158 11.804 33.102 427 1HG GLU 27 2HG GLU 27 -21.677 11.871 31.082 428 2HG GLU 27 1HG GLU 27 -20.409 11.059 30.160 429 H ARG 28 H ARG 28 -16.881 13.347 31.721 430 HA ARG 28 HA ARG 28 -16.313 14.064 34.443 431 1HB ARG 28 2HB ARG 28 -14.847 12.911 32.589 432 2HB ARG 28 1HB ARG 28 -14.433 14.567 32.115 433 1HG ARG 28 2HG ARG 28 -13.676 14.948 34.518 434 2HG ARG 28 1HG ARG 28 -14.001 13.238 34.821 435 1HD ARG 28 2HD ARG 28 -11.704 13.288 34.389 436 2HD ARG 28 1HD ARG 28 -12.402 12.737 32.858 437 HE ARG 28 HE ARG 28 -12.089 15.628 32.929 438 1HH1 ARG 28 1HH1 ARG 28 -10.168 12.744 32.412 439 2HH1 ARG 28 2HH1 ARG 28 -8.920 13.637 31.565 440 1HH2 ARG 28 1HH2 ARG 28 -10.399 16.702 32.004 441 2HH2 ARG 28 2HH2 ARG 28 -8.956 15.825 31.554 442 H ARG 29 H ARG 29 -16.768 15.990 31.586 443 HA ARG 29 HA ARG 29 -15.740 18.504 32.213 444 1HB ARG 29 2HB ARG 29 -16.677 17.781 30.036 445 2HB ARG 29 1HB ARG 29 -18.312 17.891 30.701 446 1HG ARG 29 2HG ARG 29 -17.970 20.332 31.098 447 2HG ARG 29 1HG ARG 29 -16.342 20.210 30.415 448 1HD ARG 29 2HD ARG 29 -18.944 19.578 28.951 449 2HD ARG 29 1HD ARG 29 -18.066 21.096 28.818 450 HE ARG 29 HE ARG 29 -17.412 18.541 27.550 451 1HH1 ARG 29 1HH2 ARG 29 -16.031 21.654 28.380 452 2HH1 ARG 29 2HH2 ARG 29 -14.773 21.498 27.180 453 1HH2 ARG 29 1HH1 ARG 29 -15.805 18.420 26.064 454 2HH2 ARG 29 2HH1 ARG 29 -14.656 19.722 25.914 Start of MODEL 11 1 1H5* G 1 2H5* G 1 18.961 -10.839 12.136 2 2H5* G 1 1H5* G 1 17.937 -12.074 12.896 3 H4* G 1 H4* G 1 19.054 -12.275 10.061 4 H3* G 1 H3* G 1 16.349 -11.374 11.083 5 H2* G 1 1H2* G 1 15.465 -12.174 8.989 6 2HO* G 1 2HO* G 1 17.221 -11.477 7.617 7 H1* G 1 H1* G 1 16.914 -14.516 9.077 8 H8 G 1 H8 G 1 15.810 -13.829 12.612 9 H1 G 1 H1 G 1 11.130 -16.170 8.829 10 1H2 G 1 1H2 G 1 11.794 -16.060 6.722 11 2H2 G 1 2H2 G 1 13.429 -15.507 6.329 12 1H5* G 2 1H5* G 2 14.300 -8.205 7.583 13 2H5* G 2 2H5* G 2 13.720 -9.390 8.766 14 H4* G 2 H4* G 2 14.397 -10.012 5.855 15 H3* G 2 H3* G 2 11.825 -9.481 7.354 16 H2* G 2 1H2* G 2 10.697 -11.100 6.006 17 2HO* G 2 2HO* G 2 12.125 -10.517 4.055 18 H1* G 2 H1* G 2 12.569 -13.026 6.346 19 H8 G 2 H8 G 2 13.093 -11.529 9.626 20 H1 G 2 H1 G 2 7.243 -14.219 9.173 21 1H2 G 2 1H2 G 2 6.740 -14.494 7.030 22 2H2 G 2 2H2 G 2 7.946 -14.101 5.795 23 1H5* U 3 1H5* U 3 9.886 -9.682 4.135 24 2H5* U 3 2H5* U 3 8.997 -8.196 3.777 25 H4* U 3 H4* U 3 7.466 -10.074 3.919 26 H3* U 3 H3* U 3 7.207 -8.160 6.264 27 H2* U 3 1H2* U 3 5.234 -9.371 6.835 28 2HO* U 3 2HO* U 3 4.397 -9.764 4.723 29 H1* U 3 H1* U 3 6.406 -11.821 6.507 30 H3 U 3 H3 U 3 5.903 -11.110 11.005 31 H5 U 3 H5 U 3 9.523 -9.260 10.038 32 H6 U 3 H6 U 3 9.052 -9.632 7.675 33 1H5* U 4 1H5* U 4 2.209 -6.388 5.035 34 2H5* U 4 2H5* U 4 2.910 -6.804 6.602 35 H4* U 4 H4* U 4 1.166 -8.606 4.859 36 H3* U 4 H3* U 4 0.813 -6.937 7.340 37 H2* U 4 1H2* U 4 -0.571 -8.541 8.372 38 2HO* U 4 2HO* U 4 -1.794 -9.108 6.448 39 H1* U 4 H1* U 4 0.903 -10.732 7.698 40 H3 U 4 H3 U 4 1.647 -10.000 12.172 41 H5 U 4 H5 U 4 4.741 -8.051 10.119 42 H6 U 4 H6 U 4 3.537 -8.364 8.056 43 1H5* C 5 1H5* C 5 -3.957 -5.685 8.115 44 2H5* C 5 2H5* C 5 -2.460 -5.919 9.037 45 H4* C 5 H4* C 5 -4.556 -8.081 8.543 46 H3* C 5 H3* C 5 -3.946 -6.268 10.892 47 H2* C 5 1H2* C 5 -4.735 -8.039 12.334 48 2HO* C 5 2HO* C 5 -6.389 -8.748 10.636 49 H1* C 5 H1* C 5 -3.263 -9.956 11.063 50 1H4 C 5 1H4 C 5 1.417 -6.887 14.457 51 2H4 C 5 2H4 C 5 0.609 -8.000 15.565 52 H5 C 5 H5 C 5 0.572 -6.476 12.219 53 H6 C 5 H6 C 5 -1.161 -7.068 10.624 54 1H5* A 6 1H5* A 6 -7.831 -7.738 11.794 55 2H5* A 6 2H5* A 6 -8.865 -6.411 12.342 56 H4* A 6 H4* A 6 -8.805 -8.230 13.989 57 H3* A 6 H3* A 6 -7.418 -5.685 14.859 58 H2* A 6 1H2* A 6 -7.274 -6.681 17.045 59 2HO* A 6 2HO* A 6 -9.320 -7.764 17.098 60 H1* A 6 H1* A 6 -6.342 -9.053 16.099 61 H8 A 6 H8 A 6 -4.871 -6.373 13.851 62 1H6 A 6 1H6 A 6 -0.636 -5.848 18.463 63 2H6 A 6 2H6 A 6 -0.950 -5.390 16.787 64 H2 A 6 H2 A 6 -3.931 -8.237 19.936 65 1H5* C 7 1H5* C 7 -10.406 -4.263 19.107 66 2H5* C 7 2H5* C 7 -8.717 -3.986 18.652 67 H4* C 7 H4* C 7 -9.750 -6.403 20.202 68 H3* C 7 H3* C 7 -8.363 -3.819 20.924 69 H2* C 7 1H2* C 7 -7.042 -4.935 22.567 70 2HO* C 7 2HO* C 7 -8.983 -6.506 22.962 71 H1* C 7 H1* C 7 -6.330 -7.022 20.966 72 1H4 C 7 1H4 C 7 -2.533 -2.474 18.229 73 2H4 C 7 2H4 C 7 -1.880 -2.754 19.850 74 H5 C 7 H5 C 7 -4.668 -3.447 17.545 75 H6 C 7 H6 C 7 -6.535 -4.797 18.278 76 1H5* C 8 1H5* C 8 -8.825 -5.194 24.690 77 2H5* C 8 2H5* C 8 -9.800 -4.083 25.660 78 H4* C 8 H4* C 8 -7.660 -4.590 26.758 79 H3* C 8 H3* C 8 -8.067 -1.751 25.798 80 H2* C 8 1H2* C 8 -5.997 -1.176 26.805 81 2HO* C 8 2HO* C 8 -6.334 -2.381 28.789 82 H1* C 8 H1* C 8 -4.682 -3.530 26.154 83 1H4 C 8 1H4 C 8 -3.458 -0.220 20.734 84 2H4 C 8 2H4 C 8 -2.193 0.152 21.911 85 H5 C 8 H5 C 8 -5.503 -1.367 21.396 86 H6 C 8 H6 C 8 -6.608 -2.521 23.247 87 1H5* U 9 1H5* U 9 -8.156 1.623 29.162 88 2H5* U 9 2H5* U 9 -7.609 1.249 27.520 89 H4* U 9 H4* U 9 -5.811 1.154 29.988 90 H3* U 9 H3* U 9 -6.353 3.266 27.899 91 H2* U 9 1H2* U 9 -4.072 3.965 28.057 92 2HO* U 9 2HO* U 9 -3.819 3.719 30.368 93 H1* U 9 H1* U 9 -3.073 1.407 28.012 94 H3 U 9 H3 U 9 -2.134 3.458 24.011 95 H5 U 9 H5 U 9 -5.864 1.654 23.473 96 H6 U 9 H6 U 9 -5.965 1.198 25.865 97 1H5* C 10 1H5* C 10 -4.568 5.090 31.908 98 2H5* C 10 2H5* C 10 -5.521 6.559 32.151 99 H4* C 10 H4* C 10 -3.124 6.951 32.546 100 H3* C 10 H3* C 10 -4.305 8.409 30.154 101 H2* C 10 1H2* C 10 -2.209 9.462 29.893 102 2HO* C 10 2HO* C 10 -2.106 9.693 32.379 103 H1* C 10 H1* C 10 -0.660 7.262 30.750 104 1H4 C 10 1H4 C 10 -1.559 7.641 24.212 105 2H4 C 10 2H4 C 10 -0.046 8.452 24.606 106 H5 C 10 H5 C 10 -2.860 6.479 25.892 107 H6 C 10 H6 C 10 -3.189 6.279 28.305 108 1H5* U 11 1H5* U 11 -3.528 11.508 30.310 109 2H5* U 11 2H5* U 11 -4.175 12.290 31.752 110 H4* U 11 H4* U 11 -5.661 13.653 30.459 111 H3* U 11 H3* U 11 -2.918 13.856 30.649 112 H2* U 11 1H2* U 11 -2.537 14.707 28.072 113 2HO* U 11 2HO* U 11 -1.383 12.754 27.919 114 H1* U 11 H1* U 11 -4.482 14.125 27.085 115 H3 U 11 H3 U 11 -3.041 11.430 23.745 116 H5 U 11 H5 U 11 -3.967 8.846 26.956 117 H6 U 11 H6 U 11 -4.163 10.704 28.371 118 1H5* A 12 1H5* A 12 -7.975 16.067 29.843 119 2H5* A 12 2H5* A 12 -7.278 14.522 29.331 120 H4* A 12 H4* A 12 -9.006 15.190 27.788 121 H3* A 12 H3* A 12 -6.235 15.467 26.656 122 H2* A 12 1H2* A 12 -7.227 16.013 24.550 123 2HO* A 12 2HO* A 12 -9.112 14.538 24.837 124 H1* A 12 H1* A 12 -8.890 17.867 25.590 125 H8 A 12 H8 A 12 -6.102 18.300 28.003 126 1H6 A 12 1H6 A 12 -3.393 21.436 25.219 127 2H6 A 12 2H6 A 12 -3.492 21.768 23.485 128 H2 A 12 H2 A 12 -6.578 19.425 21.669 129 1H5* A 13 1H5* A 13 -7.613 13.839 22.645 130 2H5* A 13 2H5* A 13 -6.511 12.477 22.412 131 H4* A 13 H4* A 13 -6.026 14.431 20.966 132 H3* A 13 H3* A 13 -3.888 13.721 22.962 133 H2* A 13 1H2* A 13 -2.540 15.410 21.926 134 2HO* A 13 2HO* A 13 -3.025 15.116 19.745 135 H1* A 13 H1* A 13 -4.478 17.286 21.828 136 H8 A 13 H8 A 13 -4.952 15.312 25.011 137 1H6 A 13 1H6 A 13 -1.754 18.005 27.768 138 2H6 A 13 2H6 A 13 -0.539 19.178 27.242 139 H2 A 13 H2 A 13 -0.672 19.624 22.955 140 1H5* C 14 1H5* C 14 0.234 12.982 19.698 141 2H5* C 14 2H5* C 14 0.080 13.500 21.382 142 H4* C 14 H4* C 14 -0.053 15.398 18.994 143 H3* C 14 H3* C 14 2.137 14.611 20.928 144 H2* C 14 1H2* C 14 2.801 16.789 21.337 145 2HO* C 14 2HO* C 14 2.394 17.402 18.988 146 H1* C 14 H1* C 14 0.306 17.884 21.575 147 1H4 C 14 1H4 C 14 0.746 14.875 27.368 148 2H4 C 14 2H4 C 14 1.931 16.180 27.423 149 H5 C 14 H5 C 14 -0.478 14.357 25.317 150 H6 C 14 H6 C 14 -0.672 14.861 22.984 151 1H5* C 15 1H5* C 15 5.070 15.286 20.102 152 2H5* C 15 2H5* C 15 6.096 14.021 19.399 153 H4* C 15 H4* C 15 6.689 14.321 21.742 154 H3* C 15 H3* C 15 5.123 11.777 21.226 155 H2* C 15 1H2* C 15 5.478 11.186 23.496 156 2HO* C 15 2HO* C 15 7.748 11.941 23.536 157 H1* C 15 H1* C 15 5.103 13.763 24.482 158 1H4 C 15 1H4 C 15 -0.862 11.254 23.633 159 2H4 C 15 2H4 C 15 -0.517 11.149 25.374 160 H5 C 15 H5 C 15 0.811 11.519 22.019 161 H6 C 15 H6 C 15 3.019 12.499 21.662 162 1H5* G 16 1H5* G 16 7.726 7.627 22.019 163 2H5* G 16 2H5* G 16 6.011 7.941 21.699 164 H4* G 16 H4* G 16 7.232 8.297 24.464 165 H3* G 16 H3* G 16 6.117 5.818 23.162 166 H2* G 16 1H2* G 16 5.316 5.179 25.336 167 2HO* G 16 2HO* G 16 7.222 5.972 26.519 168 H1* G 16 H1* G 16 4.323 7.659 25.954 169 H8 G 16 H8 G 16 3.659 7.222 22.283 170 H1 G 16 H1 G 16 -0.453 3.996 26.060 171 1H2 G 16 1H2 G 16 1.847 4.798 28.512 172 2H2 G 16 2H2 G 16 0.337 3.975 28.138 173 1H5* G 17 1H5* G 17 7.746 1.606 24.731 174 2H5* G 17 2H5* G 17 6.342 2.402 23.989 175 H4* G 17 H4* G 17 6.715 2.068 26.995 176 H3* G 17 H3* G 17 5.236 0.424 24.929 177 H2* G 17 1H2* G 17 3.608 -0.092 26.642 178 2HO* G 17 2HO* G 17 5.367 0.030 28.402 179 H1* G 17 H1* G 17 3.259 2.510 27.314 180 H8 G 17 H8 G 17 4.041 3.179 23.792 181 H1 G 17 H1 G 17 -1.518 -0.062 24.431 182 1H2 G 17 1H2 G 17 -1.696 -0.762 26.538 183 2H2 G 17 2H2 G 17 -0.430 -0.352 27.706 184 1H5* G 18 1H5* G 18 5.110 -2.055 28.187 185 2H5* G 18 2H5* G 18 5.634 -3.697 27.795 186 H4* G 18 H4* G 18 3.412 -3.637 28.858 187 H3* G 18 H3* G 18 3.464 -4.584 25.983 188 H2* G 18 1H2* G 18 1.152 -5.243 26.356 189 2HO* G 18 2HO* G 18 1.659 -5.709 28.761 190 H1* G 18 H1* G 18 0.465 -2.835 27.385 191 H8 G 18 H8 G 18 3.044 -1.737 24.949 192 H1 G 18 H1 G 18 -2.366 -3.862 22.137 193 1H2 G 18 1H2 G 18 -3.540 -5.018 23.651 194 2H2 G 18 2H2 G 18 -2.946 -5.116 25.317 195 1H5* U 19 1H5* U 19 1.422 -7.607 28.067 196 2H5* U 19 2H5* U 19 1.988 -9.213 27.600 197 H4* U 19 H4* U 19 -0.470 -8.936 27.399 198 H3* U 19 H3* U 19 1.014 -9.408 24.805 199 H2* U 19 1H2* U 19 -1.185 -9.768 23.858 200 2HO* U 19 2HO* U 19 -3.060 -9.814 25.085 201 H1* U 19 H1* U 19 -2.194 -7.489 24.990 202 H3 U 19 H3 U 19 -1.594 -6.879 20.477 203 H5 U 19 H5 U 19 1.969 -5.617 22.263 204 H6 U 19 H6 U 19 1.219 -6.577 24.378 205 1H5* G 20 1H5* G 20 -2.028 -12.311 25.293 206 2H5* G 20 2H5* G 20 -1.594 -13.929 24.754 207 H4* G 20 H4* G 20 -3.724 -13.009 23.764 208 H3* G 20 H3* G 20 -1.482 -13.817 21.907 209 H2* G 20 1H2* G 20 -2.898 -13.299 20.059 210 2HO* G 20 2HO* G 20 -4.859 -14.148 21.272 211 H1* G 20 H1* G 20 -3.836 -10.957 21.060 212 H8 G 20 H8 G 20 -0.259 -10.795 22.089 213 H1 G 20 H1 G 20 -1.379 -9.493 15.863 214 1H2 G 20 1H2 G 20 -3.333 -10.385 15.294 215 2H2 G 20 2H2 G 20 -4.327 -11.169 16.528 216 1H5* A 21 2H5* A 21 -2.591 -15.901 19.709 217 2H5* A 21 1H5* A 21 -1.635 -17.400 19.619 218 H4* A 21 H4* A 21 0.406 -15.760 19.483 219 H3* A 21 H3* A 21 -0.955 -17.097 17.493 220 H2* A 21 1H2* A 21 -0.912 -14.967 15.789 221 2HO* A 21 2HO* A 21 -2.823 -16.169 16.148 222 H1* A 21 H1* A 21 -1.956 -13.168 17.518 223 H8 A 21 H8 A 21 1.361 -13.309 18.894 224 1H6 A 21 1H6 A 21 3.344 -10.031 13.916 225 2H6 A 21 2H6 A 21 3.798 -10.563 15.535 226 H2 A 21 H2 A 21 -0.588 -11.634 12.991 227 1H5* G 22 1H5* G 22 1.382 -19.643 14.529 228 2H5* G 22 2H5* G 22 2.196 -18.087 14.622 229 H4* G 22 H4* G 22 -0.805 -18.512 14.183 230 H3* G 22 H3* G 22 1.570 -18.094 12.376 231 H2* G 22 1H2* G 22 0.431 -16.564 10.999 232 2HO* G 22 2HO* G 22 -1.653 -17.916 11.313 233 H1* G 22 H1* G 22 -0.770 -15.120 12.990 234 H8 G 22 H8 G 22 2.003 -15.400 15.080 235 H1 G 22 H1 G 22 3.836 -12.240 9.780 236 1H2 G 22 1H2 G 22 2.437 -12.728 8.121 237 2H2 G 22 2H2 G 22 1.016 -13.722 8.444 238 1H5* C 23 1H5* C 23 -0.374 -18.607 9.204 239 2H5* C 23 2H5* C 23 0.169 -20.030 8.298 240 H4* C 23 H4* C 23 0.557 -18.069 6.950 241 H3* C 23 H3* C 23 3.108 -19.200 8.132 242 H2* C 23 1H2* C 23 4.303 -17.622 6.774 243 2HO* C 23 2HO* C 23 2.599 -17.867 4.979 244 H1* C 23 H1* C 23 2.646 -15.524 7.366 245 1H4 C 23 1H4 C 23 6.194 -15.708 12.840 246 2H4 C 23 2H4 C 23 7.045 -14.701 11.662 247 H5 C 23 H5 C 23 4.289 -17.070 12.193 248 H6 C 23 H6 C 23 2.760 -17.580 10.363 249 1H5* C 24 1H5* C 24 4.204 -18.999 4.025 250 2H5* C 24 2H5* C 24 4.848 -20.585 3.575 251 H4* C 24 H4* C 24 6.478 -18.890 3.022 252 H3* C 24 H3* C 24 7.274 -20.528 5.456 253 H2* C 24 1H2* C 24 9.389 -19.452 5.338 254 2HO* C 24 2HO* C 24 9.453 -19.527 2.921 255 H1* C 24 H1* C 24 8.330 -16.949 4.764 256 1H4 C 24 1H4 C 24 8.026 -17.613 11.310 257 2H4 C 24 2H4 C 24 9.542 -16.812 10.876 258 H5 C 24 H5 C 24 6.555 -18.539 9.590 259 H6 C 24 H6 C 24 6.249 -18.785 7.174 260 1H GLU 8 1H GLU 8 -15.080 1.145 11.193 261 2H GLU 8 2H GLU 8 -13.543 0.585 11.009 262 3H GLU 8 3H GLU 8 -14.536 0.707 9.715 263 HA GLU 8 HA GLU 8 -14.598 3.104 9.895 264 1HB GLU 8 2HB GLU 8 -12.515 2.727 12.089 265 2HB GLU 8 1HB GLU 8 -13.059 4.258 11.410 266 1HG GLU 8 2HG GLU 8 -14.717 2.327 13.082 267 2HG GLU 8 1HG GLU 8 -14.061 3.875 13.591 268 H SER 9 H SER 9 -13.535 3.867 8.146 269 HA SER 9 HA SER 9 -11.712 2.334 6.728 270 1HB SER 9 2HB SER 9 -12.132 5.336 6.501 271 2HB SER 9 1HB SER 9 -11.499 4.256 5.243 272 HG SER 9 HG SER 9 -13.745 4.670 4.977 273 H LYS 10 H LYS 10 -10.923 4.697 9.166 274 HA LYS 10 HA LYS 10 -8.110 5.029 8.506 275 1HB LYS 10 2HB LYS 10 -7.924 6.178 10.601 276 2HB LYS 10 1HB LYS 10 -9.394 6.687 9.776 277 1HG LYS 10 2HG LYS 10 -10.724 5.150 11.285 278 2HG LYS 10 1HG LYS 10 -9.216 4.758 12.138 279 1HD LYS 10 2HD LYS 10 -8.908 7.224 12.567 280 2HD LYS 10 1HD LYS 10 -10.513 7.512 11.883 281 1HE LYS 10 2HE LYS 10 -11.578 6.202 13.629 282 2HE LYS 10 1HE LYS 10 -10.012 5.612 14.210 283 1HZ LYS 10 1HZ LYS 10 -10.883 8.451 14.324 284 2HZ LYS 10 2HZ LYS 10 -9.429 7.871 14.830 285 3HZ LYS 10 3HZ LYS 10 -10.789 7.428 15.606 286 H GLY 11 H GLY 11 -9.738 2.404 9.934 287 1HA GLY 11 2HA GLY 11 -8.968 0.303 10.367 288 2HA GLY 11 1HA GLY 11 -7.355 0.828 9.909 289 H THR 12 H THR 12 -6.353 2.329 11.734 290 HA THR 12 HA THR 12 -5.510 0.408 13.544 291 HB THR 12 HB THR 12 -4.221 2.089 14.732 292 HG1 THR 12 HG1 THR 12 -5.546 4.004 13.130 293 1HG2 THR 12 1HG2 THR 12 -3.407 1.323 12.524 294 2HG2 THR 12 2HG2 THR 12 -2.928 2.991 12.886 295 3HG2 THR 12 3HG2 THR 12 -4.248 2.681 11.741 296 H ALA 13 H ALA 13 -5.806 -0.249 15.580 297 HA ALA 13 HA ALA 13 -8.200 0.321 17.031 298 1HB ALA 13 1HB ALA 13 -5.575 -0.928 17.964 299 2HB ALA 13 2HB ALA 13 -6.936 -1.792 17.208 300 3HB ALA 13 3HB ALA 13 -7.141 -1.033 18.797 301 H LYS 14 H LYS 14 -4.919 1.662 17.286 302 HA LYS 14 HA LYS 14 -5.296 3.168 19.700 303 1HB LYS 14 2HB LYS 14 -3.367 3.748 17.413 304 2HB LYS 14 1HB LYS 14 -3.325 4.438 19.039 305 1HG LYS 14 2HG LYS 14 -3.231 1.945 19.860 306 2HG LYS 14 1HG LYS 14 -2.810 1.570 18.191 307 1HD LYS 14 2HD LYS 14 -0.771 1.736 19.395 308 2HD LYS 14 1HD LYS 14 -0.864 3.207 18.408 309 1HE LYS 14 2HE LYS 14 -1.637 4.492 20.376 310 2HE LYS 14 1HE LYS 14 -1.721 3.010 21.333 311 1HZ LYS 14 1HZ LYS 14 0.792 4.158 20.249 312 2HZ LYS 14 2HZ LYS 14 0.669 2.792 21.159 313 3HZ LYS 14 3HZ LYS 14 0.285 4.230 21.808 314 H SER 15 H SER 15 -5.976 4.103 16.313 315 HA SER 15 HA SER 15 -6.762 6.809 17.092 316 1HB SER 15 2HB SER 15 -5.878 6.183 14.849 317 2HB SER 15 1HB SER 15 -7.431 5.389 14.501 318 HG SER 15 HG SER 15 -6.995 7.797 13.990 319 H ARG 16 H ARG 16 -8.538 3.755 16.602 320 HA ARG 16 HA ARG 16 -11.199 4.883 17.070 321 1HB ARG 16 2HB ARG 16 -10.047 2.073 17.277 322 2HB ARG 16 1HB ARG 16 -11.725 2.451 17.701 323 1HG ARG 16 2HG ARG 16 -12.141 3.376 15.471 324 2HG ARG 16 1HG ARG 16 -10.474 3.061 14.978 325 1HD ARG 16 2HD ARG 16 -12.372 0.877 15.920 326 2HD ARG 16 1HD ARG 16 -12.264 1.388 14.236 327 HE ARG 16 HE ARG 16 -9.776 0.820 14.385 328 1HH1 ARG 16 1HH1 ARG 16 -12.081 -1.062 16.272 329 2HH1 ARG 16 2HH1 ARG 16 -11.110 -2.507 16.074 330 1HH2 ARG 16 1HH2 ARG 16 -8.687 -1.007 14.214 331 2HH2 ARG 16 2HH2 ARG 16 -9.076 -2.373 15.265 332 H TYR 17 H TYR 17 -8.766 3.512 19.260 333 HA TYR 17 HA TYR 17 -10.069 4.075 21.741 334 1HB TYR 17 2HB TYR 17 -8.183 2.681 21.771 335 2HB TYR 17 1HB TYR 17 -7.205 3.799 20.856 336 HD1 TYR 17 HD1 TYR 17 -5.747 5.313 21.898 337 HD2 TYR 17 HD2 TYR 17 -8.832 3.369 24.211 338 HE1 TYR 17 HE1 TYR 17 -4.640 6.056 24.004 339 HE2 TYR 17 HE2 TYR 17 -7.733 4.138 26.309 340 HH TYR 17 HH TYR 17 -6.073 5.491 27.191 341 H LYS 18 H LYS 18 -7.858 6.204 19.829 342 HA LYS 18 HA LYS 18 -7.987 8.471 21.489 343 1HB LYS 18 2HB LYS 18 -6.425 8.116 19.624 344 2HB LYS 18 1HB LYS 18 -7.727 8.402 18.461 345 1HG LYS 18 2HG LYS 18 -7.952 10.708 19.158 346 2HG LYS 18 1HG LYS 18 -6.844 10.456 20.527 347 1HD LYS 18 2HD LYS 18 -4.989 10.011 19.008 348 2HD LYS 18 1HD LYS 18 -6.059 10.120 17.593 349 1HE LYS 18 2HE LYS 18 -6.476 12.471 17.986 350 2HE LYS 18 1HE LYS 18 -5.680 12.401 19.566 351 1HZ LYS 18 1HZ LYS 18 -4.199 13.330 17.894 352 2HZ LYS 18 2HZ LYS 18 -4.282 11.970 16.983 353 3HZ LYS 18 3HZ LYS 18 -3.598 11.924 18.481 354 H ALA 19 H ALA 19 -10.439 7.480 19.128 355 HA ALA 19 HA ALA 19 -12.094 9.847 19.424 356 1HB ALA 19 1HB ALA 19 -13.866 8.467 18.440 357 2HB ALA 19 2HB ALA 19 -12.881 7.007 18.635 358 3HB ALA 19 3HB ALA 19 -12.351 8.297 17.535 359 H ARG 20 H ARG 20 -12.463 6.605 20.864 360 HA ARG 20 HA ARG 20 -14.408 7.036 22.845 361 1HB ARG 20 2HB ARG 20 -13.678 4.840 22.261 362 2HB ARG 20 1HB ARG 20 -12.006 5.194 22.675 363 1HG ARG 20 2HG ARG 20 -12.592 5.321 25.075 364 2HG ARG 20 1HG ARG 20 -14.283 4.930 24.681 365 1HD ARG 20 2HD ARG 20 -13.639 2.750 23.839 366 2HD ARG 20 1HD ARG 20 -11.925 3.197 23.855 367 HE ARG 20 HE ARG 20 -13.350 3.184 26.461 368 1HH1 ARG 20 1HH1 ARG 20 -11.087 1.370 24.410 369 2HH1 ARG 20 2HH1 ARG 20 -10.438 0.583 25.855 370 1HH2 ARG 20 1HH2 ARG 20 -12.397 1.999 28.141 371 2HH2 ARG 20 2HH2 ARG 20 -11.108 0.878 27.683 372 H ARG 21 H ARG 21 -10.939 7.609 23.166 373 HA ARG 21 HA ARG 21 -10.745 8.455 25.857 374 1HB ARG 21 2HB ARG 21 -9.273 9.230 23.320 375 2HB ARG 21 1HB ARG 21 -8.893 10.026 24.823 376 1HG ARG 21 2HG ARG 21 -8.774 7.001 24.419 377 2HG ARG 21 1HG ARG 21 -7.394 8.092 24.269 378 1HD ARG 21 2HD ARG 21 -9.039 7.593 26.788 379 2HD ARG 21 1HD ARG 21 -7.413 7.023 26.456 380 HE ARG 21 HE ARG 21 -7.392 9.864 26.204 381 1HH1 ARG 21 1HH1 ARG 21 -7.398 7.438 28.723 382 2HH1 ARG 21 2HH1 ARG 21 -7.057 8.635 29.962 383 1HH2 ARG 21 1HH2 ARG 21 -6.823 11.196 27.627 384 2HH2 ARG 21 2HH2 ARG 21 -6.598 10.761 29.320 385 H ALA 22 H ALA 22 -11.357 10.628 23.075 386 HA ALA 22 HA ALA 22 -11.778 12.938 24.695 387 1HB ALA 22 1HB ALA 22 -12.788 12.316 21.881 388 2HB ALA 22 2HB ALA 22 -11.196 12.996 22.296 389 3HB ALA 22 3HB ALA 22 -12.671 13.927 22.622 390 H GLU 23 H GLU 23 -14.008 10.303 23.958 391 HA GLU 23 HA GLU 23 -16.407 11.707 24.906 392 1HB GLU 23 2HB GLU 23 -16.015 8.695 24.924 393 2HB GLU 23 1HB GLU 23 -17.507 9.620 24.924 394 1HG GLU 23 2HG GLU 23 -16.804 10.469 22.585 395 2HG GLU 23 1HG GLU 23 -15.553 9.235 22.636 396 H LEU 24 H LEU 24 -14.118 9.364 26.323 397 HA LEU 24 HA LEU 24 -15.271 9.191 28.908 398 1HB LEU 24 2HB LEU 24 -13.772 7.560 27.896 399 2HB LEU 24 1HB LEU 24 -12.416 8.674 27.953 400 HG LEU 24 HG LEU 24 -13.832 8.046 30.544 401 1HD1 LEU 24 1HD1 LEU 24 -12.476 6.010 30.851 402 2HD1 LEU 24 2HD1 LEU 24 -11.877 6.150 29.182 403 3HD1 LEU 24 3HD1 LEU 24 -13.600 5.836 29.496 404 1HD2 LEU 24 1HD2 LEU 24 -10.878 8.357 29.829 405 2HD2 LEU 24 2HD2 LEU 24 -11.542 8.144 31.461 406 3HD2 LEU 24 3HD2 LEU 24 -11.888 9.618 30.555 407 H ILE 25 H ILE 25 -12.584 11.288 27.810 408 HA ILE 25 HA ILE 25 -11.942 12.365 30.358 409 HB ILE 25 HB ILE 25 -10.744 14.150 29.116 410 1HG1 ILE 25 2HG1 ILE 25 -10.580 13.646 26.558 411 2HG1 ILE 25 1HG1 ILE 25 -12.240 13.100 26.767 412 1HG2 ILE 25 1HG2 ILE 25 -9.729 11.988 29.643 413 2HG2 ILE 25 2HG2 ILE 25 -9.114 12.652 28.128 414 3HG2 ILE 25 3HG2 ILE 25 -10.288 11.332 28.095 415 1HD1 ILE 25 1HD1 ILE 25 -12.902 15.330 27.573 416 2HD1 ILE 25 2HD1 ILE 25 -12.078 15.449 26.016 417 3HD1 ILE 25 3HD1 ILE 25 -11.211 15.870 27.503 418 H ALA 26 H ALA 26 -14.728 13.145 28.505 419 HA ALA 26 HA ALA 26 -15.243 15.770 29.619 420 1HB ALA 26 1HB ALA 26 -17.164 13.653 28.557 421 2HB ALA 26 2HB ALA 26 -16.335 14.882 27.571 422 3HB ALA 26 3HB ALA 26 -17.518 15.375 28.798 423 H GLU 27 H GLU 27 -15.487 12.554 30.905 424 HA GLU 27 HA GLU 27 -16.802 13.546 33.426 425 1HB GLU 27 2HB GLU 27 -17.163 10.887 31.997 426 2HB GLU 27 1HB GLU 27 -17.851 11.299 33.571 427 1HG GLU 27 2HG GLU 27 -19.153 13.136 32.531 428 2HG GLU 27 1HG GLU 27 -18.502 12.707 30.945 429 H ARG 28 H ARG 28 -14.108 11.953 32.097 430 HA ARG 28 HA ARG 28 -12.454 10.547 32.779 431 1HB ARG 28 2HB ARG 28 -12.525 12.226 35.308 432 2HB ARG 28 1HB ARG 28 -11.205 11.177 34.764 433 1HG ARG 28 2HG ARG 28 -11.119 12.581 32.618 434 2HG ARG 28 1HG ARG 28 -12.231 13.706 33.416 435 1HD ARG 28 2HD ARG 28 -10.562 13.952 35.269 436 2HD ARG 28 1HD ARG 28 -9.460 12.887 34.387 437 HE ARG 28 HE ARG 28 -10.499 15.486 33.295 438 1HH1 ARG 28 1HH2 ARG 28 -7.684 13.310 33.489 439 2HH1 ARG 28 2HH2 ARG 28 -6.730 14.527 32.636 440 1HH2 ARG 28 1HH1 ARG 28 -9.040 16.907 32.364 441 2HH2 ARG 28 2HH1 ARG 28 -7.403 16.299 32.081 442 H ARG 29 H ARG 29 -14.336 9.156 32.672 443 HA ARG 29 HA ARG 29 -15.774 7.955 34.738 444 1HB ARG 29 2HB ARG 29 -14.850 6.634 32.155 445 2HB ARG 29 1HB ARG 29 -16.190 6.102 33.171 446 1HG ARG 29 2HG ARG 29 -17.412 8.197 32.734 447 2HG ARG 29 1HG ARG 29 -16.064 8.805 31.755 448 1HD ARG 29 2HD ARG 29 -16.336 6.950 30.171 449 2HD ARG 29 1HD ARG 29 -17.716 6.341 31.110 450 HE ARG 29 HE ARG 29 -18.548 8.876 30.637 451 1HH1 ARG 29 1HH1 ARG 29 -17.308 6.586 28.280 452 2HH1 ARG 29 2HH1 ARG 29 -18.219 7.356 27.006 453 1HH2 ARG 29 1HH2 ARG 29 -19.570 9.713 29.131 454 2HH2 ARG 29 2HH2 ARG 29 -19.510 9.144 27.457 Start of MODEL 12 1 1H5* G 1 1H5* G 1 17.995 -6.306 19.838 2 2H5* G 1 2H5* G 1 17.042 -4.836 20.116 3 H4* G 1 H4* G 1 15.279 -6.290 21.213 4 H3* G 1 H3* G 1 15.611 -5.644 18.546 5 H2* G 1 1H2* G 1 14.873 -8.153 17.690 6 2HO* G 1 2HO* G 1 17.628 -7.505 18.175 7 H1* G 1 H1* G 1 16.708 -9.485 19.220 8 H8 G 1 H8 G 1 13.875 -8.843 21.565 9 H1 G 1 H1 G 1 12.701 -13.539 17.288 10 1H2 G 1 1H2 G 1 14.148 -13.348 15.612 11 2H2 G 1 2H2 G 1 15.443 -12.144 15.695 12 1H5* G 2 2H5* G 2 14.928 -6.183 16.312 13 2H5* G 2 1H5* G 2 13.784 -5.218 15.379 14 H4* G 2 H4* G 2 14.771 -7.105 14.096 15 H3* G 2 H3* G 2 11.785 -7.153 14.567 16 H2* G 2 1H2* G 2 11.705 -9.067 13.101 17 2HO* G 2 2HO* G 2 13.599 -8.097 11.770 18 H1* G 2 H1* G 2 13.782 -10.361 14.277 19 H8 G 2 H8 G 2 12.222 -8.698 17.226 20 H1 G 2 H1 G 2 8.845 -13.743 15.041 21 1H2 G 2 1H2 G 2 9.528 -14.227 12.987 22 2H2 G 2 2H2 G 2 10.868 -13.323 12.265 23 1H5* U 3 1H5* U 3 11.729 -7.965 10.638 24 2H5* U 3 2H5* U 3 10.578 -6.932 9.780 25 H4* U 3 H4* U 3 9.997 -9.293 9.514 26 H3* U 3 H3* U 3 8.071 -7.741 11.260 27 H2* U 3 1H2* U 3 6.638 -9.685 11.111 28 2HO* U 3 2HO* U 3 7.308 -10.189 8.834 29 H1* U 3 H1* U 3 8.683 -11.425 11.656 30 H3 U 3 H3 U 3 6.154 -11.314 15.453 31 H5 U 3 H5 U 3 8.598 -7.936 15.744 32 H6 U 3 H6 U 3 9.357 -8.317 13.460 33 1H5* U 4 1H5* U 4 5.777 -9.420 7.839 34 2H5* U 4 2H5* U 4 4.555 -8.230 7.379 35 H4* U 4 H4* U 4 3.546 -10.423 7.781 36 H3* U 4 H3* U 4 2.839 -8.351 9.880 37 H2* U 4 1H2* U 4 1.157 -9.944 10.587 38 2HO* U 4 2HO* U 4 0.763 -10.678 8.276 39 H1* U 4 H1* U 4 2.919 -12.065 10.447 40 H3 U 4 H3 U 4 2.273 -11.493 14.903 41 H5 U 4 H5 U 4 4.736 -8.282 13.869 42 H6 U 4 H6 U 4 4.477 -8.882 11.509 43 1H5* C 5 1H5* C 5 -0.976 -9.610 8.177 44 2H5* C 5 2H5* C 5 -2.024 -8.183 8.164 45 H4* C 5 H4* C 5 -3.034 -10.108 9.349 46 H3* C 5 H3* C 5 -2.451 -7.620 10.960 47 H2* C 5 1H2* C 5 -3.666 -8.648 12.748 48 2HO* C 5 2HO* C 5 -5.374 -9.588 11.476 49 H1* C 5 H1* C 5 -2.538 -11.140 12.405 50 1H4 C 5 1H4 C 5 1.648 -7.252 15.766 51 2H4 C 5 2H4 C 5 0.837 -8.336 16.899 52 H5 C 5 H5 C 5 1.065 -7.230 13.364 53 H6 C 5 H6 C 5 -0.326 -8.251 11.705 54 1H5* A 6 1H5* A 6 -6.926 -5.734 12.627 55 2H5* A 6 2H5* A 6 -5.242 -5.849 13.163 56 H4* A 6 H4* A 6 -7.439 -7.866 13.804 57 H3* A 6 H3* A 6 -6.073 -5.663 15.368 58 H2* A 6 1H2* A 6 -6.355 -6.991 17.365 59 2HO* A 6 2HO* A 6 -8.457 -7.993 16.396 60 H1* A 6 H1* A 6 -5.246 -9.181 16.260 61 H8 A 6 H8 A 6 -3.413 -6.663 14.255 62 1H6 A 6 1H6 A 6 -0.014 -5.684 19.426 63 2H6 A 6 2H6 A 6 -0.095 -5.328 17.699 64 H2 A 6 H2 A 6 -3.506 -7.974 20.566 65 1H5* C 7 1H5* C 7 -8.974 -6.657 17.918 66 2H5* C 7 2H5* C 7 -9.953 -5.309 18.513 67 H4* C 7 H4* C 7 -8.853 -6.725 20.309 68 H3* C 7 H3* C 7 -8.379 -3.761 20.104 69 H2* C 7 1H2* C 7 -6.911 -3.807 21.928 70 2HO* C 7 2HO* C 7 -6.777 -5.490 23.426 71 H1* C 7 H1* C 7 -5.750 -6.295 21.407 72 1H4 C 7 1H4 C 7 -1.800 -2.308 18.116 73 2H4 C 7 2H4 C 7 -1.306 -2.327 19.818 74 H5 C 7 H5 C 7 -3.877 -3.423 17.410 75 H6 C 7 H6 C 7 -5.781 -4.705 18.202 76 1H5* C 8 1H5* C 8 -8.562 -3.377 23.834 77 2H5* C 8 2H5* C 8 -9.884 -2.315 24.372 78 H4* C 8 H4* C 8 -8.547 -0.357 23.581 79 H3* C 8 H3* C 8 -7.469 0.049 25.482 80 H2* C 8 1H2* C 8 -5.430 -1.037 25.897 81 2HO* C 8 2HO* C 8 -6.666 -3.112 26.398 82 H1* C 8 H1* C 8 -5.191 -2.473 23.546 83 1H4 C 8 1H4 C 8 -2.166 2.096 20.521 84 2H4 C 8 2H4 C 8 -1.004 1.500 21.706 85 H5 C 8 H5 C 8 -4.508 1.568 20.643 86 H6 C 8 H6 C 8 -6.187 0.342 21.847 87 1H5* U 9 1H5* U 9 -7.278 1.160 29.249 88 2H5* U 9 2H5* U 9 -7.346 1.403 27.493 89 H4* U 9 H4* U 9 -4.772 0.687 28.961 90 H3* U 9 H3* U 9 -5.848 3.440 28.206 91 H2* U 9 1H2* U 9 -3.689 4.084 27.676 92 2HO* U 9 2HO* U 9 -2.897 3.002 29.748 93 H1* U 9 H1* U 9 -2.825 1.505 26.854 94 H3 U 9 H3 U 9 -1.743 4.242 23.369 95 H5 U 9 H5 U 9 -5.796 3.463 22.895 96 H6 U 9 H6 U 9 -5.865 2.455 25.122 97 1H5* C 10 1H5* C 10 -6.282 6.417 32.430 98 2H5* C 10 2H5* C 10 -6.759 5.933 30.807 99 H4* C 10 H4* C 10 -3.870 6.236 31.783 100 H3* C 10 H3* C 10 -5.703 8.007 30.159 101 H2* C 10 1H2* C 10 -3.791 8.891 29.094 102 2HO* C 10 2HO* C 10 -2.596 8.952 31.257 103 H1* C 10 H1* C 10 -2.403 6.398 29.263 104 1H4 C 10 1H4 C 10 -3.853 6.792 23.039 105 2H4 C 10 2H4 C 10 -5.531 6.993 23.526 106 H5 C 10 H5 C 10 -2.096 6.672 24.739 107 H6 C 10 H6 C 10 -1.673 6.649 27.144 108 1H5* U 11 1H5* U 11 -2.916 11.193 31.529 109 2H5* U 11 2H5* U 11 -4.055 12.430 32.085 110 H4* U 11 H4* U 11 -2.636 13.473 30.492 111 H3* U 11 H3* U 11 -5.337 12.821 29.267 112 H2* U 11 1H2* U 11 -4.630 14.141 27.400 113 2HO* U 11 2HO* U 11 -3.606 15.789 28.873 114 H1* U 11 H1* U 11 -2.004 13.237 27.485 115 H3 U 11 H3 U 11 -3.000 11.268 23.566 116 H5 U 11 H5 U 11 -5.715 9.498 26.173 117 H6 U 11 H6 U 11 -4.801 10.846 28.018 118 1H5* A 12 1H5* A 12 -8.804 16.267 29.251 119 2H5* A 12 2H5* A 12 -8.594 14.692 28.468 120 H4* A 12 H4* A 12 -9.329 16.286 26.820 121 H3* A 12 H3* A 12 -6.407 15.534 26.531 122 H2* A 12 1H2* A 12 -6.410 16.723 24.469 123 2HO* A 12 2HO* A 12 -8.718 16.086 23.974 124 H1* A 12 H1* A 12 -7.574 18.936 25.516 125 H8 A 12 H8 A 12 -5.719 17.847 28.520 126 1H6 A 12 1H6 A 12 -1.269 19.731 27.228 127 2H6 A 12 2H6 A 12 -0.705 20.311 25.656 128 H2 A 12 H2 A 12 -3.779 19.837 22.697 129 1H5* A 13 1H5* A 13 -7.016 13.986 23.120 130 2H5* A 13 2H5* A 13 -6.006 12.548 22.942 131 H4* A 13 H4* A 13 -5.502 14.728 21.626 132 H3* A 13 H3* A 13 -3.275 13.283 23.053 133 H2* A 13 1H2* A 13 -1.849 14.675 21.741 134 2HO* A 13 2HO* A 13 -2.947 14.580 19.736 135 H1* A 13 H1* A 13 -3.486 16.911 22.071 136 H8 A 13 H8 A 13 -3.137 15.381 25.476 137 1H6 A 13 1H6 A 13 1.262 17.508 26.585 138 2H6 A 13 2H6 A 13 2.403 18.342 25.522 139 H2 A 13 H2 A 13 0.941 18.380 21.485 140 1H5* C 14 1H5* C 14 -0.417 11.430 19.059 141 2H5* C 14 2H5* C 14 -0.052 11.972 20.707 142 H4* C 14 H4* C 14 -0.034 13.691 18.185 143 H3* C 14 H3* C 14 2.047 12.588 20.089 144 H2* C 14 1H2* C 14 3.425 14.468 19.682 145 2HO* C 14 2HO* C 14 2.702 14.679 17.364 146 H1* C 14 H1* C 14 1.437 16.249 20.140 147 1H4 C 14 1H4 C 14 2.432 14.002 26.217 148 2H4 C 14 2H4 C 14 3.813 15.029 25.832 149 H5 C 14 H5 C 14 0.766 13.439 24.543 150 H6 C 14 H6 C 14 0.158 13.675 22.220 151 1H5* C 15 1H5* C 15 4.693 12.937 18.535 152 2H5* C 15 2H5* C 15 5.818 11.587 18.333 153 H4* C 15 H4* C 15 6.461 13.168 20.167 154 H3* C 15 H3* C 15 5.753 10.336 20.957 155 H2* C 15 1H2* C 15 6.500 10.893 23.168 156 2HO* C 15 2HO* C 15 7.588 12.802 23.674 157 H1* C 15 H1* C 15 5.242 13.349 23.217 158 1H4 C 15 1H4 C 15 0.252 9.402 24.624 159 2H4 C 15 2H4 C 15 1.115 9.732 26.128 160 H5 C 15 H5 C 15 1.189 10.015 22.471 161 H6 C 15 H6 C 15 3.040 11.141 21.380 162 1H5* G 16 1H5* G 16 8.267 7.086 22.449 163 2H5* G 16 2H5* G 16 6.679 7.610 21.853 164 H4* G 16 H4* G 16 7.698 8.455 24.584 165 H3* G 16 H3* G 16 6.268 5.928 23.746 166 H2* G 16 1H2* G 16 5.100 5.987 25.854 167 2HO* G 16 2HO* G 16 7.095 7.029 26.936 168 H1* G 16 H1* G 16 4.391 8.603 25.603 169 H8 G 16 H8 G 16 4.145 8.009 22.049 170 H1 G 16 H1 G 16 -0.225 4.506 25.246 171 1H2 G 16 1H2 G 16 1.702 5.358 27.957 172 2H2 G 16 2H2 G 16 0.299 4.456 27.383 173 1H5* G 17 1H5* G 17 6.990 4.956 27.623 174 2H5* G 17 2H5* G 17 7.950 3.472 27.721 175 H4* G 17 H4* G 17 5.960 3.264 29.098 176 H3* G 17 H3* G 17 5.938 1.560 26.597 177 H2* G 17 1H2* G 17 3.961 0.525 27.464 178 2HO* G 17 2HO* G 17 4.593 0.466 29.714 179 H1* G 17 H1* G 17 2.755 2.866 28.152 180 H8 G 17 H8 G 17 4.698 3.621 25.016 181 H1 G 17 H1 G 17 -0.817 0.453 23.962 182 1H2 G 17 1H2 G 17 -1.580 -0.355 25.870 183 2H2 G 17 2H2 G 17 -0.760 0.056 27.380 184 1H5* G 18 1H5* G 18 5.755 -3.376 28.283 185 2H5* G 18 2H5* G 18 5.303 -2.506 26.800 186 H4* G 18 H4* G 18 3.538 -2.659 29.279 187 H3* G 18 H3* G 18 3.542 -4.275 26.714 188 H2* G 18 1H2* G 18 1.137 -4.461 26.993 189 2HO* G 18 2HO* G 18 1.448 -4.418 29.488 190 H1* G 18 H1* G 18 0.826 -1.797 27.465 191 H8 G 18 H8 G 18 3.552 -1.464 25.050 192 H1 G 18 H1 G 18 -1.970 -3.332 22.282 193 1H2 G 18 1H2 G 18 -3.300 -4.174 23.854 194 2H2 G 18 2H2 G 18 -2.826 -4.069 25.553 195 1H5* U 19 1H5* U 19 0.903 -6.362 29.153 196 2H5* U 19 2H5* U 19 1.251 -8.093 29.145 197 H4* U 19 H4* U 19 -1.089 -7.627 28.577 198 H3* U 19 H3* U 19 0.571 -8.755 26.311 199 H2* U 19 1H2* U 19 -1.554 -9.074 25.173 200 2HO* U 19 2HO* U 19 -2.678 -9.465 27.372 201 H1* U 19 H1* U 19 -2.393 -6.540 25.724 202 H3 U 19 H3 U 19 -1.214 -6.614 21.308 203 H5 U 19 H5 U 19 2.296 -5.642 23.353 204 H6 U 19 H6 U 19 1.197 -6.219 25.453 205 1H5* G 20 1H5* G 20 -2.810 -11.360 26.743 206 2H5* G 20 2H5* G 20 -2.251 -13.035 26.719 207 H4* G 20 H4* G 20 -4.069 -12.687 25.122 208 H3* G 20 H3* G 20 -1.361 -13.247 23.887 209 H2* G 20 1H2* G 20 -2.547 -13.510 21.799 210 2HO* G 20 2HO* G 20 -4.492 -14.477 23.023 211 H1* G 20 H1* G 20 -4.063 -11.254 22.163 212 H8 G 20 H8 G 20 -0.687 -10.390 23.588 213 H1 G 20 H1 G 20 -1.038 -10.040 17.151 214 1H2 G 20 1H2 G 20 -2.798 -11.215 16.470 215 2H2 G 20 2H2 G 20 -3.888 -11.936 17.661 216 1H5* A 21 1H5* A 21 -3.846 -16.277 22.218 217 2H5* A 21 2H5* A 21 -3.003 -17.827 22.350 218 H4* A 21 H4* A 21 -3.645 -17.431 20.038 219 H3* A 21 H3* A 21 -0.670 -17.186 20.557 220 H2* A 21 1H2* A 21 -0.393 -17.070 18.184 221 2HO* A 21 2HO* A 21 -1.976 -18.678 17.601 222 H1* A 21 H1* A 21 -2.508 -15.345 17.803 223 H8 A 21 H8 A 21 -0.482 -14.610 20.995 224 1H6 A 21 1H6 A 21 2.884 -10.988 17.120 225 2H6 A 21 2H6 A 21 2.695 -11.437 18.812 226 H2 A 21 H2 A 21 0.054 -13.225 14.726 227 1H5* G 22 1H5* G 22 1.733 -20.874 18.042 228 2H5* G 22 2H5* G 22 1.945 -19.141 18.356 229 H4* G 22 H4* G 22 0.654 -20.292 15.846 230 H3* G 22 H3* G 22 3.450 -19.347 16.462 231 H2* G 22 1H2* G 22 3.614 -18.504 14.230 232 2HO* G 22 2HO* G 22 2.040 -18.894 12.639 233 H1* G 22 H1* G 22 1.157 -17.292 14.259 234 H8 G 22 H8 G 22 2.091 -16.718 17.772 235 H1 G 22 H1 G 22 5.471 -13.055 13.683 236 1H2 G 22 1H2 G 22 4.371 -15.363 11.379 237 2H2 G 22 2H2 G 22 5.352 -13.927 11.659 238 1H5* C 23 1H5* C 23 4.252 -20.949 12.910 239 2H5* C 23 2H5* C 23 5.612 -22.081 12.976 240 H4* C 23 H4* C 23 6.139 -20.308 11.417 241 H3* C 23 H3* C 23 7.672 -20.068 14.021 242 H2* C 23 1H2* C 23 8.948 -18.330 12.945 243 2HO* C 23 2HO* C 23 8.736 -19.509 10.759 244 H1* C 23 H1* C 23 6.738 -17.076 11.931 245 1H4 C 23 1H4 C 23 6.609 -15.321 18.255 246 2H4 C 23 2H4 C 23 7.626 -14.175 17.369 247 H5 C 23 H5 C 23 5.788 -17.367 17.183 248 H6 C 23 H6 C 23 5.722 -18.583 15.091 249 1H5* C 24 1H5* C 24 10.773 -19.870 11.192 250 2H5* C 24 2H5* C 24 12.067 -20.971 11.682 251 H4* C 24 H4* C 24 12.955 -18.733 11.355 252 H3* C 24 H3* C 24 12.843 -19.547 14.282 253 H2* C 24 1H2* C 24 14.140 -17.603 14.718 254 2HO* C 24 2HO* C 24 15.510 -17.903 12.747 255 H1* C 24 H1* C 24 12.740 -16.015 12.894 256 1H4 C 24 1H4 C 24 9.586 -15.987 18.704 257 2H4 C 24 2H4 C 24 10.672 -14.592 18.626 258 H5 C 24 H5 C 24 9.583 -17.685 16.947 259 H6 C 24 H6 C 24 10.572 -18.307 14.795 260 1H GLU 8 1H GLU 8 -13.313 12.395 9.757 261 2H GLU 8 2H GLU 8 -13.732 12.861 11.266 262 3H GLU 8 3H GLU 8 -14.882 12.729 10.108 263 HA GLU 8 HA GLU 8 -14.998 10.848 11.619 264 1HB GLU 8 2HB GLU 8 -14.006 10.146 8.824 265 2HB GLU 8 1HB GLU 8 -14.727 8.997 9.958 266 1HG GLU 8 2HG GLU 8 -16.812 10.353 10.009 267 2HG GLU 8 1HG GLU 8 -16.119 11.455 8.816 268 H SER 9 H SER 9 -13.980 9.278 12.836 269 HA SER 9 HA SER 9 -11.240 9.506 13.483 270 1HB SER 9 2HB SER 9 -13.122 7.157 13.936 271 2HB SER 9 1HB SER 9 -11.589 7.455 14.780 272 HG SER 9 HG SER 9 -13.422 8.211 15.967 273 H LYS 10 H LYS 10 -9.488 8.799 12.520 274 HA LYS 10 HA LYS 10 -9.405 7.081 10.184 275 1HB LYS 10 2HB LYS 10 -7.193 8.072 12.036 276 2HB LYS 10 1HB LYS 10 -6.917 7.199 10.526 277 1HG LYS 10 2HG LYS 10 -8.108 8.998 9.269 278 2HG LYS 10 1HG LYS 10 -8.356 9.876 10.780 279 1HD LYS 10 2HD LYS 10 -6.507 10.884 9.680 280 2HD LYS 10 1HD LYS 10 -5.868 10.012 11.081 281 1HE LYS 10 2HE LYS 10 -5.175 8.141 9.601 282 2HE LYS 10 1HE LYS 10 -5.885 8.967 8.207 283 1HZ LYS 10 1HZ LYS 10 -3.491 9.347 8.341 284 2HZ LYS 10 2HZ LYS 10 -3.619 10.005 9.828 285 3HZ LYS 10 3HZ LYS 10 -4.272 10.765 8.536 286 H GLY 11 H GLY 11 -7.883 5.175 10.101 287 1HA GLY 11 2HA GLY 11 -9.273 3.123 11.582 288 2HA GLY 11 1HA GLY 11 -8.107 2.886 10.292 289 H THR 12 H THR 12 -6.245 4.596 12.399 290 HA THR 12 HA THR 12 -4.851 2.222 13.269 291 HB THR 12 HB THR 12 -3.318 3.606 14.438 292 HG1 THR 12 HG1 THR 12 -3.650 5.802 14.703 293 1HG2 THR 12 1HG2 THR 12 -4.164 5.194 11.982 294 2HG2 THR 12 2HG2 THR 12 -3.193 3.701 11.947 295 3HG2 THR 12 3HG2 THR 12 -2.564 5.154 12.744 296 H ALA 13 H ALA 13 -4.331 1.591 15.484 297 HA ALA 13 HA ALA 13 -6.590 1.162 17.143 298 1HB ALA 13 1HB ALA 13 -4.975 0.282 18.739 299 2HB ALA 13 2HB ALA 13 -3.634 1.086 17.890 300 3HB ALA 13 3HB ALA 13 -4.540 -0.230 17.105 301 H LYS 14 H LYS 14 -4.041 3.656 17.353 302 HA LYS 14 HA LYS 14 -4.978 4.968 19.746 303 1HB LYS 14 2HB LYS 14 -3.441 6.243 17.440 304 2HB LYS 14 1HB LYS 14 -3.624 6.862 19.077 305 1HG LYS 14 2HG LYS 14 -2.547 4.311 19.495 306 2HG LYS 14 1HG LYS 14 -1.755 4.823 18.016 307 1HD LYS 14 2HD LYS 14 -1.815 6.411 20.627 308 2HD LYS 14 1HD LYS 14 -0.500 5.352 20.114 309 1HE LYS 14 2HE LYS 14 -0.090 6.763 18.129 310 2HE LYS 14 1HE LYS 14 -1.414 7.836 18.601 311 1HZ LYS 14 1HZ LYS 14 -0.192 8.394 20.606 312 2HZ LYS 14 2HZ LYS 14 0.781 8.680 19.322 313 3HZ LYS 14 3HZ LYS 14 1.016 7.352 20.252 314 H SER 15 H SER 15 -5.657 5.635 16.311 315 HA SER 15 HA SER 15 -7.340 7.908 16.724 316 1HB SER 15 2HB SER 15 -7.326 5.914 14.432 317 2HB SER 15 1HB SER 15 -8.153 7.486 14.435 318 HG SER 15 HG SER 15 -5.402 6.891 14.459 319 H ARG 16 H ARG 16 -8.249 4.457 16.252 320 HA ARG 16 HA ARG 16 -11.096 4.894 16.561 321 1HB ARG 16 2HB ARG 16 -9.353 2.404 16.809 322 2HB ARG 16 1HB ARG 16 -11.112 2.384 17.016 323 1HG ARG 16 2HG ARG 16 -11.397 3.402 14.764 324 2HG ARG 16 1HG ARG 16 -9.652 3.318 14.502 325 1HD ARG 16 2HD ARG 16 -11.390 0.896 15.120 326 2HD ARG 16 1HD ARG 16 -11.055 1.458 13.482 327 HE ARG 16 HE ARG 16 -8.599 1.162 14.005 328 1HH1 ARG 16 1HH1 ARG 16 -10.930 -0.988 15.508 329 2HH1 ARG 16 2HH1 ARG 16 -9.781 -2.302 15.585 330 1HH2 ARG 16 1HH2 ARG 16 -7.209 -0.469 14.192 331 2HH2 ARG 16 2HH2 ARG 16 -7.690 -1.960 14.988 332 H TYR 17 H TYR 17 -8.609 4.031 18.977 333 HA TYR 17 HA TYR 17 -10.410 3.774 21.177 334 1HB TYR 17 2HB TYR 17 -8.067 2.970 21.125 335 2HB TYR 17 1HB TYR 17 -7.500 4.636 21.214 336 HD1 TYR 17 HD1 TYR 17 -9.386 1.963 23.009 337 HD2 TYR 17 HD2 TYR 17 -7.436 5.797 23.338 338 HE1 TYR 17 HE1 TYR 17 -9.544 1.836 25.496 339 HE2 TYR 17 HE2 TYR 17 -7.570 5.652 25.821 340 HH TYR 17 HH TYR 17 -8.240 4.408 27.621 341 H LYS 18 H LYS 18 -9.198 6.705 19.648 342 HA LYS 18 HA LYS 18 -9.628 8.516 21.795 343 1HB LYS 18 2HB LYS 18 -8.423 8.829 19.563 344 2HB LYS 18 1HB LYS 18 -9.995 9.232 18.869 345 1HG LYS 18 2HG LYS 18 -10.233 11.157 20.284 346 2HG LYS 18 1HG LYS 18 -8.915 10.652 21.350 347 1HD LYS 18 2HD LYS 18 -8.514 11.395 18.421 348 2HD LYS 18 1HD LYS 18 -8.350 12.537 19.767 349 1HE LYS 18 2HE LYS 18 -6.581 11.156 20.785 350 2HE LYS 18 1HE LYS 18 -6.744 9.954 19.506 351 1HZ LYS 18 1HZ LYS 18 -4.906 11.406 19.085 352 2HZ LYS 18 2HZ LYS 18 -5.840 12.747 19.111 353 3HZ LYS 18 3HZ LYS 18 -6.025 11.645 17.905 354 H ALA 19 H ALA 19 -12.045 6.914 19.897 355 HA ALA 19 HA ALA 19 -14.301 8.595 20.581 356 1HB ALA 19 1HB ALA 19 -15.619 6.578 20.067 357 2HB ALA 19 2HB ALA 19 -14.142 5.592 20.053 358 3HB ALA 19 3HB ALA 19 -14.382 6.858 18.828 359 H ARG 20 H ARG 20 -12.699 5.884 22.254 360 HA ARG 20 HA ARG 20 -14.419 5.724 24.567 361 1HB ARG 20 2HB ARG 20 -12.579 4.094 23.609 362 2HB ARG 20 1HB ARG 20 -11.456 5.016 24.596 363 1HG ARG 20 2HG ARG 20 -13.971 3.673 25.680 364 2HG ARG 20 1HG ARG 20 -12.416 2.864 25.535 365 1HD ARG 20 2HD ARG 20 -11.392 4.566 27.064 366 2HD ARG 20 1HD ARG 20 -12.993 5.282 27.286 367 HE ARG 20 HE ARG 20 -13.680 3.455 28.578 368 1HH1 ARG 20 1HH1 ARG 20 -10.402 2.778 27.502 369 2HH1 ARG 20 2HH1 ARG 20 -10.430 1.165 28.157 370 1HH2 ARG 20 1HH2 ARG 20 -13.533 1.482 29.604 371 2HH2 ARG 20 2HH2 ARG 20 -12.067 0.549 29.422 372 H ARG 21 H ARG 21 -11.446 7.518 23.902 373 HA ARG 21 HA ARG 21 -11.249 8.975 26.386 374 1HB ARG 21 2HB ARG 21 -10.436 9.899 23.596 375 2HB ARG 21 1HB ARG 21 -10.018 10.689 25.096 376 1HG ARG 21 2HG ARG 21 -9.163 7.880 24.274 377 2HG ARG 21 1HG ARG 21 -8.161 9.327 24.202 378 1HD ARG 21 2HD ARG 21 -9.289 8.052 26.728 379 2HD ARG 21 1HD ARG 21 -7.629 7.963 26.151 380 HE ARG 21 HE ARG 21 -8.112 10.700 26.367 381 1HH1 ARG 21 1HH1 ARG 21 -7.750 7.977 28.537 382 2HH1 ARG 21 2HH1 ARG 21 -7.615 9.038 29.939 383 1HH2 ARG 21 1HH2 ARG 21 -7.400 11.865 28.204 384 2HH2 ARG 21 2HH2 ARG 21 -7.304 11.010 29.744 385 H ALA 22 H ALA 22 -12.874 10.011 23.357 386 HA ALA 22 HA ALA 22 -13.902 12.436 24.337 387 1HB ALA 22 1HB ALA 22 -15.152 10.555 22.290 388 2HB ALA 22 2HB ALA 22 -13.889 11.765 21.964 389 3HB ALA 22 3HB ALA 22 -15.505 12.284 22.482 390 H GLU 23 H GLU 23 -15.448 9.200 24.539 391 HA GLU 23 HA GLU 23 -17.771 10.060 26.029 392 1HB GLU 23 2HB GLU 23 -16.357 7.371 25.844 393 2HB GLU 23 1HB GLU 23 -17.865 7.622 26.718 394 1HG GLU 23 2HG GLU 23 -17.493 8.152 23.735 395 2HG GLU 23 1HG GLU 23 -18.164 6.683 24.425 396 H LEU 24 H LEU 24 -14.620 8.738 27.194 397 HA LEU 24 HA LEU 24 -15.211 8.857 29.958 398 1HB LEU 24 2HB LEU 24 -13.342 7.616 28.968 399 2HB LEU 24 1HB LEU 24 -12.565 9.124 28.490 400 HG LEU 24 HG LEU 24 -12.249 9.742 30.869 401 1HD1 LEU 24 1HD1 LEU 24 -12.598 8.012 32.629 402 2HD1 LEU 24 2HD1 LEU 24 -13.451 6.994 31.447 403 3HD1 LEU 24 3HD1 LEU 24 -14.125 8.566 31.939 404 1HD2 LEU 24 1HD2 LEU 24 -10.523 8.079 31.359 405 2HD2 LEU 24 2HD2 LEU 24 -10.527 8.478 29.634 406 3HD2 LEU 24 3HD2 LEU 24 -11.243 6.951 30.187 407 H ILE 25 H ILE 25 -13.943 11.391 27.843 408 HA ILE 25 HA ILE 25 -13.500 13.413 29.854 409 HB ILE 25 HB ILE 25 -13.805 13.421 26.857 410 1HG1 ILE 25 2HG1 ILE 25 -11.398 14.122 28.606 411 2HG1 ILE 25 1HG1 ILE 25 -11.747 12.468 28.130 412 1HG2 ILE 25 1HG2 ILE 25 -14.600 15.629 27.489 413 2HG2 ILE 25 2HG2 ILE 25 -12.977 15.787 26.847 414 3HG2 ILE 25 3HG2 ILE 25 -13.227 15.854 28.604 415 1HD1 ILE 25 1HD1 ILE 25 -11.628 13.147 25.718 416 2HD1 ILE 25 2HD1 ILE 25 -10.116 13.308 26.627 417 3HD1 ILE 25 3HD1 ILE 25 -11.070 14.751 26.247 418 H ALA 26 H ALA 26 -16.464 12.305 28.377 419 HA ALA 26 HA ALA 26 -18.031 14.547 29.527 420 1HB ALA 26 1HB ALA 26 -18.724 13.574 27.369 421 2HB ALA 26 2HB ALA 26 -19.960 13.369 28.625 422 3HB ALA 26 3HB ALA 26 -18.950 11.993 28.150 423 H GLU 27 H GLU 27 -17.541 11.035 30.075 424 HA GLU 27 HA GLU 27 -19.279 10.800 32.321 425 1HB GLU 27 2HB GLU 27 -16.912 9.141 31.390 426 2HB GLU 27 1HB GLU 27 -17.920 8.666 32.749 427 1HG GLU 27 2HG GLU 27 -19.032 9.157 29.954 428 2HG GLU 27 1HG GLU 27 -18.496 7.588 30.543 429 H ARG 28 H ARG 28 -15.883 11.790 32.288 430 HA ARG 28 HA ARG 28 -15.356 11.415 35.086 431 1HB ARG 28 2HB ARG 28 -13.407 12.802 34.753 432 2HB ARG 28 1HB ARG 28 -13.594 11.700 33.395 433 1HG ARG 28 2HG ARG 28 -14.475 13.524 31.988 434 2HG ARG 28 1HG ARG 28 -14.489 14.623 33.361 435 1HD ARG 28 2HD ARG 28 -12.601 15.143 32.000 436 2HD ARG 28 1HD ARG 28 -12.048 14.496 33.552 437 HE ARG 28 HE ARG 28 -12.165 12.348 31.666 438 1HH1 ARG 28 1HH1 ARG 28 -10.187 15.221 32.282 439 2HH1 ARG 28 2HH1 ARG 28 -8.813 14.450 31.480 440 1HH2 ARG 28 1HH2 ARG 28 -10.232 11.565 30.655 441 2HH2 ARG 28 2HH2 ARG 28 -8.857 12.669 30.648 442 H ARG 29 H ARG 29 -17.351 13.745 33.687 443 HA ARG 29 HA ARG 29 -16.757 16.063 35.307 444 1HB ARG 29 2HB ARG 29 -19.189 15.426 33.589 445 2HB ARG 29 1HB ARG 29 -18.787 17.015 34.254 446 1HG ARG 29 2HG ARG 29 -16.670 17.052 32.969 447 2HG ARG 29 1HG ARG 29 -17.019 15.446 32.315 448 1HD ARG 29 2HD ARG 29 -19.137 16.377 31.313 449 2HD ARG 29 1HD ARG 29 -18.597 17.991 31.828 450 HE ARG 29 HE ARG 29 -16.624 16.475 30.268 451 1HH1 ARG 29 1HH1 ARG 29 -19.368 18.616 29.852 452 2HH1 ARG 29 2HH1 ARG 29 -18.843 19.103 28.259 453 1HH2 ARG 29 1HH2 ARG 29 -15.994 17.178 28.321 454 2HH2 ARG 29 2HH2 ARG 29 -16.979 18.296 27.409 Start of MODEL 13 1 1H5* G 1 2H5* G 1 12.040 -13.352 -0.913 2 2H5* G 1 1H5* G 1 13.173 -12.209 -1.660 3 H4* G 1 H4* G 1 12.253 -10.422 -0.110 4 H3* G 1 H3* G 1 11.369 -11.152 -2.585 5 H2* G 1 1H2* G 1 8.715 -11.197 -1.973 6 2HO* G 1 2HO* G 1 8.852 -13.467 -2.026 7 H1* G 1 H1* G 1 8.936 -10.765 0.271 8 H8 G 1 H8 G 1 9.870 -13.538 2.182 9 H1 G 1 H1 G 1 3.850 -14.235 -0.041 10 1H2 G 1 1H2 G 1 3.614 -12.986 -1.858 11 2H2 G 1 2H2 G 1 4.999 -12.117 -2.530 12 1H5* G 2 1H5* G 2 6.615 -8.505 -3.005 13 2H5* G 2 2H5* G 2 7.703 -7.124 -3.052 14 H4* G 2 H4* G 2 8.525 -7.709 -0.757 15 H3* G 2 H3* G 2 6.279 -6.332 -1.360 16 H2* G 2 1H2* G 2 4.670 -7.778 0.382 17 2HO* G 2 2HO* G 2 3.566 -8.405 -1.488 18 H1* G 2 H1* G 2 5.435 -10.038 -1.210 19 H8 G 2 H8 G 2 7.374 -10.261 1.894 20 H1 G 2 H1 G 2 1.254 -12.237 2.505 21 1H2 G 2 1H2 G 2 0.049 -11.335 0.876 22 2H2 G 2 2H2 G 2 0.846 -10.372 -0.375 23 1H5* U 3 2H5* U 3 4.037 -5.490 -0.658 24 2H5* U 3 1H5* U 3 3.697 -3.885 0.004 25 H4* U 3 H4* U 3 1.641 -5.241 -0.064 26 H3* U 3 H3* U 3 2.783 -4.452 2.621 27 H2* U 3 1H2* U 3 0.127 -5.791 2.610 28 2HO* U 3 2HO* U 3 1.489 -4.817 4.380 29 H1* U 3 H1* U 3 0.767 -7.730 1.760 30 H3 U 3 H3 U 3 1.869 -10.082 5.530 31 H5 U 3 H5 U 3 5.461 -8.226 4.364 32 H6 U 3 H6 U 3 4.298 -7.161 2.565 33 1H5* U 4 1H5* U 4 -1.553 -4.333 1.490 34 2H5* U 4 2H5* U 4 -2.457 -2.949 2.120 35 H4* U 4 H4* U 4 -3.774 -5.001 2.264 36 H3* U 4 H3* U 4 -2.884 -3.966 4.969 37 H2* U 4 1H2* U 4 -4.443 -5.589 5.868 38 2HO* U 4 2HO* U 4 -5.953 -5.312 3.918 39 H1* U 4 H1* U 4 -3.497 -7.605 4.321 40 H3 U 4 H3 U 4 -1.775 -8.421 8.470 41 H5 U 4 H5 U 4 0.865 -5.683 6.686 42 H6 U 4 H6 U 4 -0.760 -5.315 4.948 43 1H5* C 5 1H5* C 5 -7.134 -4.325 5.236 44 2H5* C 5 2H5* C 5 -7.768 -3.123 6.365 45 H4* C 5 H4* C 5 -8.280 -5.499 6.944 46 H3* C 5 H3* C 5 -6.707 -3.880 8.954 47 H2* C 5 1H2* C 5 -7.138 -5.742 10.466 48 2HO* C 5 2HO* C 5 -9.317 -6.182 9.237 49 H1* C 5 H1* C 5 -6.351 -7.616 8.658 50 1H4 C 5 1H4 C 5 -0.850 -4.677 10.847 51 2H4 C 5 2H4 C 5 -1.248 -5.998 11.956 52 H5 C 5 H5 C 5 -2.371 -4.041 9.022 53 H6 C 5 H6 C 5 -4.447 -4.588 7.943 54 1H5* A 6 1H5* A 6 -9.879 -5.489 10.993 55 2H5* A 6 2H5* A 6 -10.655 -4.383 12.123 56 H4* A 6 H4* A 6 -9.797 -6.558 13.120 57 H3* A 6 H3* A 6 -8.878 -3.913 14.218 58 H2* A 6 1H2* A 6 -7.750 -5.173 15.924 59 2HO* A 6 2HO* A 6 -9.507 -6.687 16.297 60 H1* A 6 H1* A 6 -6.890 -7.220 14.277 61 H8 A 6 H8 A 6 -6.226 -4.052 12.356 62 1H6 A 6 1H6 A 6 -1.030 -3.835 15.903 63 2H6 A 6 2H6 A 6 -1.739 -3.169 14.427 64 H2 A 6 H2 A 6 -3.684 -6.797 17.588 65 1H5* C 7 1H5* C 7 -9.849 -2.948 18.329 66 2H5* C 7 2H5* C 7 -8.513 -3.406 17.271 67 H4* C 7 H4* C 7 -9.326 -5.219 19.551 68 H3* C 7 H3* C 7 -7.916 -2.571 19.766 69 H2* C 7 1H2* C 7 -6.557 -3.496 21.536 70 2HO* C 7 2HO* C 7 -8.178 -5.868 21.309 71 H1* C 7 H1* C 7 -5.902 -5.747 20.137 72 1H4 C 7 1H4 C 7 -2.420 -1.191 16.917 73 2H4 C 7 2H4 C 7 -1.732 -1.252 18.537 74 H5 C 7 H5 C 7 -4.524 -2.307 16.390 75 H6 C 7 H6 C 7 -6.239 -3.800 17.251 76 1H5* C 8 1H5* C 8 -8.954 -4.039 23.584 77 2H5* C 8 2H5* C 8 -9.845 -2.902 24.597 78 H4* C 8 H4* C 8 -7.956 -3.991 25.797 79 H3* C 8 H3* C 8 -7.739 -1.014 25.346 80 H2* C 8 1H2* C 8 -5.822 -1.049 26.777 81 2HO* C 8 2HO* C 8 -6.661 -2.595 28.334 82 H1* C 8 H1* C 8 -4.768 -3.331 25.651 83 1H4 C 8 1H4 C 8 -3.350 1.945 21.906 84 2H4 C 8 2H4 C 8 -1.852 1.244 22.519 85 H5 C 8 H5 C 8 -5.498 1.025 22.455 86 H6 C 8 H6 C 8 -6.633 -0.781 23.627 87 1H5* U 9 1H5* U 9 -7.664 1.295 29.949 88 2H5* U 9 2H5* U 9 -7.258 1.798 28.300 89 H4* U 9 H4* U 9 -5.386 0.240 30.150 90 H3* U 9 H3* U 9 -5.903 3.137 29.621 91 H2* U 9 1H2* U 9 -3.781 3.709 29.018 92 2HO* U 9 2HO* U 9 -2.921 2.727 31.073 93 H1* U 9 H1* U 9 -2.803 1.184 28.164 94 H3 U 9 H3 U 9 -1.880 3.914 24.620 95 H5 U 9 H5 U 9 -5.898 2.922 24.228 96 H6 U 9 H6 U 9 -5.885 1.944 26.432 97 1H5* C 10 1H5* C 10 -5.649 6.280 31.527 98 2H5* C 10 2H5* C 10 -5.068 5.390 30.110 99 H4* C 10 H4* C 10 -3.198 6.913 31.962 100 H3* C 10 H3* C 10 -4.647 7.931 29.493 101 H2* C 10 1H2* C 10 -2.807 9.403 29.210 102 2HO* C 10 2HO* C 10 -2.624 9.785 31.614 103 H1* C 10 H1* C 10 -0.924 7.453 29.936 104 1H4 C 10 1H4 C 10 -2.281 6.913 23.489 105 2H4 C 10 2H4 C 10 -0.799 7.860 23.682 106 H5 C 10 H5 C 10 -3.575 6.201 25.393 107 H6 C 10 H6 C 10 -3.675 6.200 27.842 108 1H5* U 11 1H5* U 11 -4.909 11.661 31.223 109 2H5* U 11 2H5* U 11 -6.542 12.291 31.012 110 H4* U 11 H4* U 11 -4.871 13.609 29.795 111 H3* U 11 H3* U 11 -6.653 12.069 27.864 112 H2* U 11 1H2* U 11 -5.536 13.334 26.163 113 2HO* U 11 2HO* U 11 -5.433 15.250 27.841 114 H1* U 11 H1* U 11 -3.029 13.077 27.324 115 H3 U 11 H3 U 11 -2.716 10.703 23.472 116 H5 U 11 H5 U 11 -5.657 8.625 25.595 117 H6 U 11 H6 U 11 -5.413 10.208 27.444 118 1H5* A 12 1H5* A 12 -11.260 15.098 27.543 119 2H5* A 12 2H5* A 12 -10.394 13.634 27.117 120 H4* A 12 H4* A 12 -10.483 15.511 25.415 121 H3* A 12 H3* A 12 -7.783 14.379 26.149 122 H2* A 12 1H2* A 12 -6.870 15.776 24.471 123 2HO* A 12 2HO* A 12 -8.620 15.402 22.911 124 H1* A 12 H1* A 12 -8.390 17.994 25.052 125 H8 A 12 H8 A 12 -7.609 16.789 28.456 126 1H6 A 12 1H6 A 12 -3.004 18.738 28.777 127 2H6 A 12 2H6 A 12 -1.988 19.432 27.506 128 H2 A 12 H2 A 12 -3.982 19.235 23.713 129 1H5* A 13 1H5* A 13 -5.657 12.010 22.364 130 2H5* A 13 2H5* A 13 -5.156 12.665 23.942 131 H4* A 13 H4* A 13 -5.313 14.302 21.382 132 H3* A 13 H3* A 13 -2.896 13.186 22.845 133 H2* A 13 1H2* A 13 -1.722 14.961 21.729 134 2HO* A 13 2HO* A 13 -2.672 16.267 20.151 135 H1* A 13 H1* A 13 -3.772 16.776 22.311 136 H8 A 13 H8 A 13 -3.335 14.834 25.432 137 1H6 A 13 1H6 A 13 0.742 17.211 27.137 138 2H6 A 13 2H6 A 13 1.837 18.302 26.277 139 H2 A 13 H2 A 13 0.553 18.810 22.206 140 1H5* C 14 1H5* C 14 -1.522 13.965 19.052 141 2H5* C 14 2H5* C 14 -0.300 12.814 18.508 142 H4* C 14 H4* C 14 0.440 15.206 18.466 143 H3* C 14 H3* C 14 1.956 13.253 20.167 144 H2* C 14 1H2* C 14 3.542 14.964 20.655 145 2HO* C 14 2HO* C 14 3.305 15.887 18.376 146 H1* C 14 H1* C 14 1.691 16.904 21.136 147 1H4 C 14 1H4 C 14 1.734 13.199 26.576 148 2H4 C 14 2H4 C 14 3.107 14.304 26.685 149 H5 C 14 H5 C 14 0.355 13.072 24.555 150 H6 C 14 H6 C 14 0.083 13.923 22.340 151 1H5* C 15 1H5* C 15 5.193 14.080 19.423 152 2H5* C 15 2H5* C 15 6.212 12.748 18.859 153 H4* C 15 H4* C 15 6.830 13.369 21.142 154 H3* C 15 H3* C 15 5.409 10.701 20.946 155 H2* C 15 1H2* C 15 5.957 10.385 23.264 156 2HO* C 15 2HO* C 15 8.104 11.406 23.140 157 H1* C 15 H1* C 15 5.185 12.892 24.015 158 1H4 C 15 1H4 C 15 -0.572 10.131 23.200 159 2H4 C 15 2H4 C 15 -0.081 9.555 24.822 160 H5 C 15 H5 C 15 0.929 10.806 21.563 161 H6 C 15 H6 C 15 3.090 11.839 21.236 162 1H5* G 16 1H5* G 16 7.968 6.765 22.238 163 2H5* G 16 2H5* G 16 6.290 7.232 21.897 164 H4* G 16 H4* G 16 7.652 7.763 24.568 165 H3* G 16 H3* G 16 5.948 5.435 23.641 166 H2* G 16 1H2* G 16 5.216 5.237 25.937 167 2HO* G 16 2HO* G 16 7.396 6.005 26.791 168 H1* G 16 H1* G 16 4.607 7.894 26.109 169 H8 G 16 H8 G 16 3.849 7.368 22.533 170 H1 G 16 H1 G 16 -0.198 4.035 26.295 171 1H2 G 16 1H2 G 16 2.013 4.951 28.761 172 2H2 G 16 2H2 G 16 0.528 4.088 28.374 173 1H5* G 17 1H5* G 17 7.404 3.746 27.017 174 2H5* G 17 2H5* G 17 8.239 2.239 26.670 175 H4* G 17 H4* G 17 6.589 1.897 28.423 176 H3* G 17 H3* G 17 5.713 0.609 25.817 177 H2* G 17 1H2* G 17 3.877 -0.307 27.033 178 2HO* G 17 2HO* G 17 5.151 -0.591 29.070 179 H1* G 17 H1* G 17 3.184 2.059 28.146 180 H8 G 17 H8 G 17 4.458 3.200 24.840 181 H1 G 17 H1 G 17 -1.078 -0.069 24.431 182 1H2 G 17 1H2 G 17 -1.361 -1.243 26.286 183 2H2 G 17 2H2 G 17 -0.249 -1.036 27.645 184 1H5* G 18 1H5* G 18 7.315 -2.887 24.260 185 2H5* G 18 2H5* G 18 6.524 -1.711 23.218 186 H4* G 18 H4* G 18 5.427 -2.605 25.931 187 H3* G 18 H3* G 18 4.892 -3.461 23.078 188 H2* G 18 1H2* G 18 2.667 -4.027 23.758 189 2HO* G 18 2HO* G 18 3.295 -4.884 25.888 190 H1* G 18 H1* G 18 2.334 -1.723 25.230 191 H8 G 18 H8 G 18 4.004 -0.088 22.531 192 H1 G 18 H1 G 18 -1.802 -2.251 20.702 193 1H2 G 18 1H2 G 18 -2.534 -3.716 22.186 194 2H2 G 18 2H2 G 18 -1.566 -4.036 23.631 195 1H5* U 19 1H5* U 19 3.875 -8.243 22.503 196 2H5* U 19 2H5* U 19 3.392 -6.752 21.678 197 H4* U 19 H4* U 19 1.726 -8.236 23.766 198 H3* U 19 H3* U 19 1.756 -8.154 20.742 199 H2* U 19 1H2* U 19 -0.628 -8.440 20.742 200 2HO* U 19 2HO* U 19 -0.459 -9.759 22.871 201 H1* U 19 H1* U 19 -1.054 -6.420 22.514 202 H3 U 19 H3 U 19 -1.529 -5.189 17.958 203 H5 U 19 H5 U 19 2.008 -3.500 19.428 204 H6 U 19 H6 U 19 1.825 -4.882 21.400 205 1H5* G 20 1H5* G 20 -0.869 -11.285 21.523 206 2H5* G 20 2H5* G 20 -0.393 -12.757 20.672 207 H4* G 20 H4* G 20 -2.764 -12.152 20.326 208 H3* G 20 H3* G 20 -1.006 -12.074 17.864 209 H2* G 20 1H2* G 20 -3.095 -11.863 16.626 210 2HO* G 20 2HO* G 20 -4.281 -13.235 18.336 211 H1* G 20 H1* G 20 -4.001 -9.850 18.200 212 H8 G 20 H8 G 20 -0.329 -9.201 18.276 213 H1 G 20 H1 G 20 -3.108 -7.615 12.670 214 1H2 G 20 1H2 G 20 -5.100 -8.603 12.550 215 2H2 G 20 2H2 G 20 -5.696 -9.535 13.930 216 1H5* A 21 1H5* A 21 -4.271 -14.655 16.934 217 2H5* A 21 2H5* A 21 -3.732 -16.071 16.028 218 H4* A 21 H4* A 21 -5.553 -14.822 14.902 219 H3* A 21 H3* A 21 -2.895 -14.882 13.456 220 H2* A 21 1H2* A 21 -4.088 -13.931 11.585 221 2HO* A 21 2HO* A 21 -6.083 -15.055 11.784 222 H1* A 21 H1* A 21 -5.315 -12.025 13.087 223 H8 A 21 H8 A 21 -1.939 -12.428 14.700 224 1H6 A 21 1H6 A 21 0.061 -8.737 10.040 225 2H6 A 21 2H6 A 21 0.542 -9.455 11.578 226 H2 A 21 H2 A 21 -3.952 -10.042 9.062 227 1H5* G 22 1H5* G 22 -4.823 -17.465 8.986 228 2H5* G 22 2H5* G 22 -3.525 -16.279 9.230 229 H4* G 22 H4* G 22 -6.467 -15.548 8.934 230 H3* G 22 H3* G 22 -4.223 -15.756 6.941 231 H2* G 22 1H2* G 22 -4.935 -13.736 5.871 232 2HO* G 22 2HO* G 22 -7.317 -14.381 6.447 233 H1* G 22 H1* G 22 -5.287 -12.296 8.145 234 H8 G 22 H8 G 22 -2.488 -14.117 9.516 235 H1 G 22 H1 G 22 -0.602 -10.114 4.823 236 1H2 G 22 1H2 G 22 -3.936 -10.255 3.972 237 2H2 G 22 2H2 G 22 -2.332 -9.677 3.513 238 1H5* C 23 2H5* C 23 -7.049 -14.805 4.290 239 2H5* C 23 1H5* C 23 -7.166 -15.991 2.981 240 H4* C 23 H4* C 23 -6.662 -13.792 2.073 241 H3* C 23 H3* C 23 -4.348 -15.741 1.934 242 H2* C 23 1H2* C 23 -3.221 -14.089 0.579 243 2HO* C 23 2HO* C 23 -5.389 -13.382 -0.404 244 H1* C 23 H1* C 23 -3.839 -12.014 2.232 245 1H4 C 23 1H4 C 23 0.936 -14.813 5.703 246 2H4 C 23 2H4 C 23 1.678 -13.694 4.553 247 H5 C 23 H5 C 23 -1.437 -15.353 5.601 248 H6 C 23 H6 C 23 -3.506 -14.879 4.436 249 1H5* C 24 1H5* C 24 -4.837 -14.377 -2.115 250 2H5* C 24 2H5* C 24 -4.697 -15.758 -3.209 251 H4* C 24 H4* C 24 -3.095 -14.015 -3.817 252 H3* C 24 H3* C 24 -1.820 -16.504 -2.633 253 H2* C 24 1H2* C 24 0.280 -15.573 -3.258 254 2HO* C 24 2HO* C 24 -0.567 -14.697 -5.347 255 H1* C 24 H1* C 24 -0.374 -13.001 -2.446 256 1H4 C 24 1H4 C 24 1.657 -16.443 2.825 257 2H4 C 24 2H4 C 24 3.037 -15.590 2.118 258 H5 C 24 H5 C 24 -0.524 -16.432 1.723 259 H6 C 24 H6 C 24 -1.753 -15.598 -0.219 260 1H GLU 8 1H GLU 8 -13.420 4.556 12.749 261 2H GLU 8 2H GLU 8 -12.097 5.222 13.460 262 3H GLU 8 3H GLU 8 -11.923 4.302 12.124 263 HA GLU 8 HA GLU 8 -13.119 5.908 10.784 264 1HB GLU 8 2HB GLU 8 -14.526 6.729 12.673 265 2HB GLU 8 1HB GLU 8 -13.130 7.598 13.321 266 1HG GLU 8 2HG GLU 8 -13.013 8.967 11.260 267 2HG GLU 8 1HG GLU 8 -14.333 8.032 10.547 268 H SER 9 H SER 9 -11.743 6.997 9.485 269 HA SER 9 HA SER 9 -9.824 7.652 8.530 270 1HB SER 9 2HB SER 9 -9.777 9.509 10.105 271 2HB SER 9 1HB SER 9 -8.875 8.529 11.275 272 HG SER 9 HG SER 9 -7.591 9.930 9.883 273 H LYS 10 H LYS 10 -9.027 5.999 11.561 274 HA LYS 10 HA LYS 10 -7.326 3.993 10.134 275 1HB LYS 10 2HB LYS 10 -6.659 5.346 12.778 276 2HB LYS 10 1HB LYS 10 -5.672 4.123 11.980 277 1HG LYS 10 2HG LYS 10 -6.219 6.938 10.939 278 2HG LYS 10 1HG LYS 10 -4.769 6.424 11.776 279 1HD LYS 10 2HD LYS 10 -4.059 5.009 10.010 280 2HD LYS 10 1HD LYS 10 -5.611 5.068 9.180 281 1HE LYS 10 2HE LYS 10 -3.840 7.513 9.595 282 2HE LYS 10 1HE LYS 10 -3.763 6.473 8.169 283 1HZ LYS 10 1HZ LYS 10 -5.217 8.325 7.720 284 2HZ LYS 10 2HZ LYS 10 -6.160 8.023 9.017 285 3HZ LYS 10 3HZ LYS 10 -6.136 6.973 7.776 286 H GLY 11 H GLY 11 -6.840 2.140 11.656 287 1HA GLY 11 2HA GLY 11 -9.317 1.325 13.169 288 2HA GLY 11 1HA GLY 11 -8.432 0.270 12.078 289 H THR 12 H THR 12 -6.063 1.955 13.781 290 HA THR 12 HA THR 12 -5.444 -0.384 15.419 291 HB THR 12 HB THR 12 -3.491 0.930 16.170 292 HG1 THR 12 HG1 THR 12 -3.181 2.990 15.191 293 1HG2 THR 12 1HG2 THR 12 -3.360 -0.272 13.991 294 2HG2 THR 12 2HG2 THR 12 -2.329 1.168 14.055 295 3HG2 THR 12 3HG2 THR 12 -3.860 1.218 13.159 296 H ALA 13 H ALA 13 -5.102 -0.401 17.707 297 HA ALA 13 HA ALA 13 -7.281 0.720 19.156 298 1HB ALA 13 1HB ALA 13 -6.080 -1.417 19.586 299 2HB ALA 13 2HB ALA 13 -6.413 -0.445 20.999 300 3HB ALA 13 3HB ALA 13 -4.758 -0.478 20.318 301 H LYS 14 H LYS 14 -3.929 1.815 18.820 302 HA LYS 14 HA LYS 14 -3.949 4.030 20.670 303 1HB LYS 14 2HB LYS 14 -2.461 3.555 18.052 304 2HB LYS 14 1HB LYS 14 -2.235 4.998 19.041 305 1HG LYS 14 2HG LYS 14 -1.523 3.620 20.961 306 2HG LYS 14 1HG LYS 14 -1.694 2.150 19.976 307 1HD LYS 14 2HD LYS 14 -0.009 2.944 18.400 308 2HD LYS 14 1HD LYS 14 0.134 4.492 19.241 309 1HE LYS 14 2HE LYS 14 0.768 1.795 20.515 310 2HE LYS 14 1HE LYS 14 1.970 2.792 19.691 311 1HZ LYS 14 1HZ LYS 14 1.974 3.182 22.082 312 2HZ LYS 14 2HZ LYS 14 0.420 3.628 22.082 313 3HZ LYS 14 3HZ LYS 14 1.534 4.565 21.322 314 H SER 15 H SER 15 -5.302 3.736 17.439 315 HA SER 15 HA SER 15 -6.111 6.561 17.276 316 1HB SER 15 2HB SER 15 -6.997 4.209 15.557 317 2HB SER 15 1HB SER 15 -7.255 5.932 15.240 318 HG SER 15 HG SER 15 -4.856 4.433 15.203 319 H ARG 16 H ARG 16 -7.806 3.439 17.690 320 HA ARG 16 HA ARG 16 -10.467 4.335 18.035 321 1HB ARG 16 2HB ARG 16 -9.001 1.969 19.258 322 2HB ARG 16 1HB ARG 16 -10.739 2.188 19.373 323 1HG ARG 16 2HG ARG 16 -11.112 1.837 17.085 324 2HG ARG 16 1HG ARG 16 -9.432 2.117 16.640 325 1HD ARG 16 2HD ARG 16 -10.084 -0.286 16.533 326 2HD ARG 16 1HD ARG 16 -8.716 0.029 17.585 327 HE ARG 16 HE ARG 16 -9.960 -0.492 19.491 328 1HH1 ARG 16 1HH1 ARG 16 -11.801 -1.304 16.718 329 2HH1 ARG 16 2HH1 ARG 16 -13.274 -1.621 17.582 330 1HH2 ARG 16 1HH2 ARG 16 -11.757 -1.310 20.640 331 2HH2 ARG 16 2HH2 ARG 16 -13.193 -1.712 19.747 332 H TYR 17 H TYR 17 -7.932 4.132 20.509 333 HA TYR 17 HA TYR 17 -9.544 4.552 22.766 334 1HB TYR 17 2HB TYR 17 -7.122 3.879 22.648 335 2HB TYR 17 1HB TYR 17 -6.705 5.568 22.395 336 HD1 TYR 17 HD1 TYR 17 -8.914 3.558 24.711 337 HD2 TYR 17 HD2 TYR 17 -5.875 6.588 24.356 338 HE1 TYR 17 HE1 TYR 17 -8.778 3.677 27.180 339 HE2 TYR 17 HE2 TYR 17 -5.748 6.713 26.862 340 HH TYR 17 HH TYR 17 -7.819 4.743 28.981 341 H LYS 18 H LYS 18 -8.469 7.005 20.452 342 HA LYS 18 HA LYS 18 -8.997 9.349 22.056 343 1HB LYS 18 2HB LYS 18 -8.998 8.837 19.056 344 2HB LYS 18 1HB LYS 18 -9.555 10.364 19.711 345 1HG LYS 18 2HG LYS 18 -7.252 10.526 19.009 346 2HG LYS 18 1HG LYS 18 -7.425 10.844 20.735 347 1HD LYS 18 2HD LYS 18 -6.485 8.686 21.310 348 2HD LYS 18 1HD LYS 18 -6.515 8.166 19.604 349 1HE LYS 18 2HE LYS 18 -4.903 9.893 18.999 350 2HE LYS 18 1HE LYS 18 -4.944 10.569 20.632 351 1HZ LYS 18 1HZ LYS 18 -4.036 7.813 20.032 352 2HZ LYS 18 2HZ LYS 18 -3.942 8.598 21.478 353 3HZ LYS 18 3HZ LYS 18 -3.032 9.125 20.210 354 H ALA 19 H ALA 19 -11.177 7.369 20.039 355 HA ALA 19 HA ALA 19 -13.534 8.952 20.499 356 1HB ALA 19 1HB ALA 19 -13.342 7.256 18.705 357 2HB ALA 19 2HB ALA 19 -14.754 6.975 19.740 358 3HB ALA 19 3HB ALA 19 -13.309 5.964 19.927 359 H ARG 20 H ARG 20 -12.185 6.157 22.269 360 HA ARG 20 HA ARG 20 -14.243 5.991 24.276 361 1HB ARG 20 2HB ARG 20 -11.339 5.069 24.500 362 2HB ARG 20 1HB ARG 20 -12.681 4.622 25.558 363 1HG ARG 20 2HG ARG 20 -13.859 3.833 23.351 364 2HG ARG 20 1HG ARG 20 -12.235 3.842 22.660 365 1HD ARG 20 2HD ARG 20 -13.116 2.302 25.147 366 2HD ARG 20 1HD ARG 20 -13.038 1.616 23.534 367 HE ARG 20 HE ARG 20 -10.838 1.976 25.374 368 1HH1 ARG 20 1HH1 ARG 20 -11.460 1.722 21.928 369 2HH1 ARG 20 2HH1 ARG 20 -9.968 0.815 21.703 370 1HH2 ARG 20 1HH2 ARG 20 -9.035 0.902 24.962 371 2HH2 ARG 20 2HH2 ARG 20 -8.636 0.464 23.297 372 H ARG 21 H ARG 21 -11.178 7.786 24.328 373 HA ARG 21 HA ARG 21 -11.602 9.021 26.938 374 1HB ARG 21 2HB ARG 21 -9.926 9.897 24.552 375 2HB ARG 21 1HB ARG 21 -9.917 10.702 26.114 376 1HG ARG 21 2HG ARG 21 -8.904 7.916 25.472 377 2HG ARG 21 1HG ARG 21 -7.982 9.319 25.983 378 1HD ARG 21 2HD ARG 21 -9.866 7.617 27.624 379 2HD ARG 21 1HD ARG 21 -8.120 7.811 27.826 380 HE ARG 21 HE ARG 21 -9.023 10.387 28.239 381 1HH1 ARG 21 1HH1 ARG 21 -9.888 7.378 29.782 382 2HH1 ARG 21 2HH1 ARG 21 -10.480 8.192 31.206 383 1HH2 ARG 21 1HH2 ARG 21 -9.623 11.294 29.975 384 2HH2 ARG 21 2HH2 ARG 21 -10.256 10.416 31.372 385 H ALA 22 H ALA 22 -12.339 10.189 23.634 386 HA ALA 22 HA ALA 22 -13.181 12.751 24.342 387 1HB ALA 22 1HB ALA 22 -14.104 11.018 22.018 388 2HB ALA 22 2HB ALA 22 -12.677 12.085 22.054 389 3HB ALA 22 3HB ALA 22 -14.304 12.779 22.135 390 H GLU 23 H GLU 23 -15.048 9.807 24.777 391 HA GLU 23 HA GLU 23 -17.663 10.924 25.059 392 1HB GLU 23 2HB GLU 23 -16.313 8.586 26.459 393 2HB GLU 23 1HB GLU 23 -18.022 8.964 26.644 394 1HG GLU 23 2HG GLU 23 -16.730 8.381 23.948 395 2HG GLU 23 1HG GLU 23 -17.475 7.159 24.959 396 H LEU 24 H LEU 24 -14.894 11.199 27.221 397 HA LEU 24 HA LEU 24 -16.340 12.079 29.563 398 1HB LEU 24 2HB LEU 24 -14.030 11.203 29.612 399 2HB LEU 24 1HB LEU 24 -13.480 12.572 28.643 400 HG LEU 24 HG LEU 24 -13.998 14.136 30.472 401 1HD1 LEU 24 1HD1 LEU 24 -14.545 13.261 32.735 402 2HD1 LEU 24 2HD1 LEU 24 -14.787 11.641 32.045 403 3HD1 LEU 24 3HD1 LEU 24 -15.864 12.983 31.597 404 1HD2 LEU 24 1HD2 LEU 24 -12.242 13.417 32.008 405 2HD2 LEU 24 2HD2 LEU 24 -11.780 13.066 30.333 406 3HD2 LEU 24 3HD2 LEU 24 -12.351 11.755 31.390 407 H ILE 25 H ILE 25 -15.342 13.743 26.619 408 HA ILE 25 HA ILE 25 -15.177 16.399 27.650 409 HB ILE 25 HB ILE 25 -15.801 15.497 24.815 410 1HG1 ILE 25 2HG1 ILE 25 -13.102 16.227 26.066 411 2HG1 ILE 25 1HG1 ILE 25 -13.644 14.574 25.806 412 1HG2 ILE 25 1HG2 ILE 25 -14.867 17.713 24.136 413 2HG2 ILE 25 2HG2 ILE 25 -14.742 18.168 25.849 414 3HG2 ILE 25 3HG2 ILE 25 -16.323 17.884 25.085 415 1HD1 ILE 25 1HD1 ILE 25 -13.852 15.080 23.335 416 2HD1 ILE 25 2HD1 ILE 25 -12.210 15.055 23.999 417 3HD1 ILE 25 3HD1 ILE 25 -12.989 16.604 23.658 418 H ALA 26 H ALA 26 -17.969 14.499 26.787 419 HA ALA 26 HA ALA 26 -19.949 16.554 26.590 420 1HB ALA 26 1HB ALA 26 -21.519 14.700 26.991 421 2HB ALA 26 2HB ALA 26 -20.183 13.664 27.532 422 3HB ALA 26 3HB ALA 26 -20.256 14.218 25.842 423 H GLU 27 H GLU 27 -18.229 15.434 29.378 424 HA GLU 27 HA GLU 27 -20.040 17.012 31.194 425 1HB GLU 27 2HB GLU 27 -18.579 14.419 31.826 426 2HB GLU 27 1HB GLU 27 -19.418 15.440 33.003 427 1HG GLU 27 2HG GLU 27 -21.545 15.137 31.710 428 2HG GLU 27 1HG GLU 27 -20.709 14.011 30.639 429 H ARG 28 H ARG 28 -16.726 16.019 30.499 430 HA ARG 28 HA ARG 28 -14.675 16.799 31.022 431 1HB ARG 28 2HB ARG 28 -16.251 18.887 29.971 432 2HB ARG 28 1HB ARG 28 -15.343 19.646 31.251 433 1HG ARG 28 2HG ARG 28 -14.190 18.039 28.918 434 2HG ARG 28 1HG ARG 28 -14.275 19.786 29.046 435 1HD ARG 28 2HD ARG 28 -12.171 19.656 29.749 436 2HD ARG 28 1HD ARG 28 -12.864 19.297 31.314 437 HE ARG 28 HE ARG 28 -11.794 17.302 29.320 438 1HH1 ARG 28 1HH1 ARG 28 -12.429 17.924 32.722 439 2HH1 ARG 28 2HH1 ARG 28 -11.326 16.661 33.209 440 1HH2 ARG 28 1HH2 ARG 28 -10.452 15.714 30.032 441 2HH2 ARG 28 2HH2 ARG 28 -10.282 15.438 31.724 442 H ARG 29 H ARG 29 -16.405 16.240 33.398 443 HA ARG 29 HA ARG 29 -14.583 17.292 35.509 444 1HB ARG 29 2HB ARG 29 -17.632 17.331 35.646 445 2HB ARG 29 1HB ARG 29 -16.564 17.639 37.009 446 1HG ARG 29 2HG ARG 29 -16.728 19.359 34.491 447 2HG ARG 29 1HG ARG 29 -17.503 19.704 36.034 448 1HD ARG 29 2HD ARG 29 -15.310 19.830 37.149 449 2HD ARG 29 1HD ARG 29 -14.486 19.480 35.632 450 HE ARG 29 HE ARG 29 -15.774 22.002 36.436 451 1HH1 ARG 29 1HH1 ARG 29 -14.371 20.291 33.699 452 2HH1 ARG 29 2HH1 ARG 29 -14.124 21.786 32.823 453 1HH2 ARG 29 1HH2 ARG 29 -15.446 23.812 35.247 454 2HH2 ARG 29 2HH2 ARG 29 -14.728 23.703 33.663 Start of MODEL 14 1 1H5* G 1 1H5* G 1 18.335 -6.876 5.653 2 2H5* G 1 2H5* G 1 17.541 -8.133 6.621 3 H4* G 1 H4* G 1 18.014 -8.366 3.621 4 H3* G 1 H3* G 1 16.478 -6.615 3.641 5 H2* G 1 1H2* G 1 14.282 -8.251 3.361 6 2HO* G 1 2HO* G 1 15.134 -8.758 1.327 7 H1* G 1 H1* G 1 15.955 -10.485 2.925 8 H8 G 1 H8 G 1 15.280 -10.494 6.558 9 H1 G 1 H1 G 1 10.137 -12.277 3.087 10 1H2 G 1 1H2 G 1 10.425 -11.608 0.995 11 2H2 G 1 2H2 G 1 11.956 -10.870 0.499 12 1H5* G 2 1H5* G 2 14.566 -5.862 2.551 13 2H5* G 2 2H5* G 2 13.685 -4.374 2.904 14 H4* G 2 H4* G 2 12.755 -5.602 0.976 15 H3* G 2 H3* G 2 10.959 -5.414 3.405 16 H2* G 2 1H2* G 2 9.225 -6.356 1.998 17 2HO* G 2 2HO* G 2 10.190 -5.196 0.008 18 H1* G 2 H1* G 2 10.786 -8.373 1.079 19 H8 G 2 H8 G 2 12.081 -7.940 4.560 20 H1 G 2 H1 G 2 6.228 -10.654 4.320 21 1H2 G 2 1H2 G 2 5.375 -10.343 2.294 22 2H2 G 2 2H2 G 2 6.340 -9.527 1.053 23 1H5* U 3 1H5* U 3 8.256 -4.383 0.690 24 2H5* U 3 2H5* U 3 7.416 -2.894 1.136 25 H4* U 3 H4* U 3 5.843 -4.754 0.841 26 H3* U 3 H3* U 3 6.142 -3.825 3.706 27 H2* U 3 1H2* U 3 4.202 -5.180 4.155 28 2HO* U 3 2HO* U 3 2.784 -5.268 2.543 29 H1* U 3 H1* U 3 5.175 -7.317 2.738 30 H3 U 3 H3 U 3 5.327 -8.330 7.210 31 H5 U 3 H5 U 3 8.791 -6.091 6.529 32 H6 U 3 H6 U 3 8.013 -5.619 4.263 33 1H5* U 4 1H5* U 4 2.068 -3.347 2.036 34 2H5* U 4 2H5* U 4 1.220 -1.974 2.761 35 H4* U 4 H4* U 4 -0.113 -4.062 2.852 36 H3* U 4 H3* U 4 0.807 -2.994 5.535 37 H2* U 4 1H2* U 4 -0.707 -4.603 6.490 38 2HO* U 4 2HO* U 4 -2.435 -4.412 4.963 39 H1* U 4 H1* U 4 0.102 -6.622 4.804 40 H3 U 4 H3 U 4 1.585 -7.653 9.008 41 H5 U 4 H5 U 4 4.252 -4.709 7.708 42 H6 U 4 H6 U 4 2.859 -4.361 5.733 43 1H5* C 5 1H5* C 5 -3.674 -1.948 7.995 44 2H5* C 5 2H5* C 5 -2.091 -2.601 8.450 45 H4* C 5 H4* C 5 -4.406 -4.322 7.460 46 H3* C 5 H3* C 5 -3.525 -3.440 10.208 47 H2* C 5 1H2* C 5 -4.211 -5.559 11.082 48 2HO* C 5 2HO* C 5 -6.025 -5.703 9.375 49 H1* C 5 H1* C 5 -2.892 -6.992 9.189 50 1H4 C 5 1H4 C 5 2.290 -4.874 12.556 51 2H4 C 5 2H4 C 5 1.481 -6.052 13.601 52 H5 C 5 H5 C 5 1.273 -4.094 10.508 53 H6 C 5 H6 C 5 -0.659 -4.293 9.065 54 1H5* A 6 1H5* A 6 -7.049 -4.996 11.127 55 2H5* A 6 2H5* A 6 -8.043 -3.929 12.126 56 H4* A 6 H4* A 6 -7.634 -6.103 13.202 57 H3* A 6 H3* A 6 -6.306 -3.748 14.569 58 H2* A 6 1H2* A 6 -5.872 -5.279 16.376 59 2HO* A 6 2HO* A 6 -7.804 -6.509 16.347 60 H1* A 6 H1* A 6 -4.921 -7.225 14.722 61 H8 A 6 H8 A 6 -3.755 -4.048 13.086 62 1H6 A 6 1H6 A 6 0.670 -4.128 17.570 63 2H6 A 6 2H6 A 6 0.247 -3.357 16.038 64 H2 A 6 H2 A 6 -2.375 -7.021 18.615 65 1H5* C 7 1H5* C 7 -9.754 -4.649 18.999 66 2H5* C 7 2H5* C 7 -8.259 -3.711 18.986 67 H4* C 7 H4* C 7 -8.617 -6.631 19.671 68 H3* C 7 H3* C 7 -7.529 -4.089 20.928 69 H2* C 7 1H2* C 7 -6.046 -5.317 22.266 70 2HO* C 7 2HO* C 7 -7.643 -7.164 22.512 71 H1* C 7 H1* C 7 -5.135 -6.873 20.221 72 1H4 C 7 1H4 C 7 -2.059 -1.458 18.396 73 2H4 C 7 2H4 C 7 -1.179 -2.109 19.786 74 H5 C 7 H5 C 7 -4.267 -2.292 17.792 75 H6 C 7 H6 C 7 -5.935 -3.975 18.294 76 1H5* C 8 1H5* C 8 -8.096 -5.458 24.446 77 2H5* C 8 2H5* C 8 -9.224 -4.457 25.361 78 H4* C 8 H4* C 8 -7.153 -4.592 26.558 79 H3* C 8 H3* C 8 -7.470 -1.877 25.251 80 H2* C 8 1H2* C 8 -5.556 -1.230 26.515 81 2HO* C 8 2HO* C 8 -6.124 -2.266 28.514 82 H1* C 8 H1* C 8 -4.225 -3.654 26.161 83 1H4 C 8 1H4 C 8 -2.545 -0.299 20.864 84 2H4 C 8 2H4 C 8 -1.368 0.107 22.113 85 H5 C 8 H5 C 8 -4.627 -1.361 21.356 86 H6 C 8 H6 C 8 -5.846 -2.624 23.064 87 1H5* U 9 1H5* U 9 -7.587 1.457 29.376 88 2H5* U 9 2H5* U 9 -7.235 1.597 27.645 89 H4* U 9 H4* U 9 -5.226 0.671 29.751 90 H3* U 9 H3* U 9 -5.731 3.310 28.374 91 H2* U 9 1H2* U 9 -3.409 3.712 28.219 92 2HO* U 9 2HO* U 9 -2.866 2.998 30.381 93 H1* U 9 H1* U 9 -2.683 1.091 27.635 94 H3 U 9 H3 U 9 -1.677 3.544 23.912 95 H5 U 9 H5 U 9 -5.784 2.843 23.610 96 H6 U 9 H6 U 9 -5.768 1.884 25.849 97 1H5* C 10 1H5* C 10 -4.009 7.176 30.924 98 2H5* C 10 2H5* C 10 -4.122 6.700 29.221 99 H4* C 10 H4* C 10 -1.607 6.522 30.924 100 H3* C 10 H3* C 10 -2.664 8.637 29.072 101 H2* C 10 1H2* C 10 -0.503 9.030 28.198 102 2HO* C 10 2HO* C 10 0.583 8.796 30.339 103 H1* C 10 H1* C 10 0.256 6.414 28.009 104 1H4 C 10 1H4 C 10 -3.065 5.937 22.615 105 2H4 C 10 2H4 C 10 -1.645 6.915 22.234 106 H5 C 10 H5 C 10 -3.869 5.765 24.910 107 H6 C 10 H6 C 10 -3.186 5.984 27.226 108 1H5* U 11 1H5* U 11 -5.341 10.790 30.648 109 2H5* U 11 2H5* U 11 -4.305 9.719 29.727 110 H4* U 11 H4* U 11 -4.021 12.729 29.483 111 H3* U 11 H3* U 11 -6.133 11.037 28.125 112 H2* U 11 1H2* U 11 -5.919 12.497 26.272 113 2HO* U 11 2HO* U 11 -6.038 14.427 27.683 114 H1* U 11 H1* U 11 -3.172 13.074 26.803 115 H3 U 11 H3 U 11 -2.736 11.860 22.479 116 H5 U 11 H5 U 11 -4.302 8.407 24.268 117 H6 U 11 H6 U 11 -4.356 9.577 26.427 118 1H5* A 12 1H5* A 12 -10.007 14.944 28.312 119 2H5* A 12 2H5* A 12 -9.864 13.854 26.922 120 H4* A 12 H4* A 12 -10.148 16.136 26.137 121 H3* A 12 H3* A 12 -7.418 14.927 25.705 122 H2* A 12 1H2* A 12 -6.705 16.925 24.660 123 2HO* A 12 2HO* A 12 -8.776 17.152 23.441 124 H1* A 12 H1* A 12 -8.015 18.701 26.311 125 H8 A 12 H8 A 12 -6.762 16.378 28.859 126 1H6 A 12 1H6 A 12 -2.277 18.524 29.396 127 2H6 A 12 2H6 A 12 -1.453 19.687 28.349 128 H2 A 12 H2 A 12 -3.843 20.540 24.887 129 1H5* A 13 1H5* A 13 -5.606 13.769 22.049 130 2H5* A 13 2H5* A 13 -5.465 14.399 23.704 131 H4* A 13 H4* A 13 -5.324 16.243 21.300 132 H3* A 13 H3* A 13 -3.129 14.587 22.537 133 H2* A 13 1H2* A 13 -1.619 16.368 22.025 134 2HO* A 13 2HO* A 13 -2.514 16.951 19.950 135 H1* A 13 H1* A 13 -3.299 18.322 22.946 136 H8 A 13 H8 A 13 -3.831 15.544 25.399 137 1H6 A 13 1H6 A 13 0.162 16.540 28.250 138 2H6 A 13 2H6 A 13 1.534 17.609 27.924 139 H2 A 13 H2 A 13 1.126 19.439 24.063 140 1H5* C 14 1H5* C 14 0.522 14.077 18.922 141 2H5* C 14 2H5* C 14 0.476 13.963 20.689 142 H4* C 14 H4* C 14 0.955 16.518 19.073 143 H3* C 14 H3* C 14 2.672 14.642 20.701 144 H2* C 14 1H2* C 14 3.994 16.400 21.501 145 2HO* C 14 2HO* C 14 3.804 17.639 19.398 146 H1* C 14 H1* C 14 1.890 17.981 22.197 147 1H4 C 14 1H4 C 14 1.483 13.404 26.868 148 2H4 C 14 2H4 C 14 2.954 14.313 27.211 149 H5 C 14 H5 C 14 0.208 13.780 24.828 150 H6 C 14 H6 C 14 0.159 14.984 22.744 151 1H5* C 15 1H5* C 15 5.662 15.328 20.186 152 2H5* C 15 2H5* C 15 6.721 14.075 19.520 153 H4* C 15 H4* C 15 7.115 14.347 21.920 154 H3* C 15 H3* C 15 5.667 11.770 21.242 155 H2* C 15 1H2* C 15 6.075 11.140 23.528 156 2HO* C 15 2HO* C 15 8.243 12.128 23.654 157 H1* C 15 H1* C 15 5.309 13.588 24.523 158 1H4 C 15 1H4 C 15 -0.002 9.939 23.014 159 2H4 C 15 2H4 C 15 0.543 9.465 24.622 160 H5 C 15 H5 C 15 1.271 11.486 21.657 161 H6 C 15 H6 C 15 3.314 12.801 21.570 162 1H5* G 16 1H5* G 16 8.202 7.652 22.088 163 2H5* G 16 2H5* G 16 6.512 8.033 21.709 164 H4* G 16 H4* G 16 7.613 8.379 24.519 165 H3* G 16 H3* G 16 6.566 5.881 23.188 166 H2* G 16 1H2* G 16 5.712 5.235 25.343 167 2HO* G 16 2HO* G 16 7.551 6.057 26.588 168 H1* G 16 H1* G 16 4.660 7.716 25.891 169 H8 G 16 H8 G 16 4.049 7.322 22.233 170 H1 G 16 H1 G 16 0.118 3.687 25.838 171 1H2 G 16 1H2 G 16 2.345 4.543 28.340 172 2H2 G 16 2H2 G 16 0.893 3.638 27.925 173 1H5* G 17 1H5* G 17 8.447 1.724 25.081 174 2H5* G 17 2H5* G 17 6.973 2.291 24.272 175 H4* G 17 H4* G 17 7.368 2.155 27.294 176 H3* G 17 H3* G 17 6.029 0.360 25.263 177 H2* G 17 1H2* G 17 4.355 -0.196 26.888 178 2HO* G 17 2HO* G 17 6.025 0.022 28.726 179 H1* G 17 H1* G 17 3.833 2.382 27.529 180 H8 G 17 H8 G 17 4.777 3.081 24.054 181 H1 G 17 H1 G 17 -0.786 -0.180 24.444 182 1H2 G 17 1H2 G 17 -1.002 -1.007 26.489 183 2H2 G 17 2H2 G 17 0.241 -0.667 27.700 184 1H5* G 18 1H5* G 18 5.803 -2.153 28.333 185 2H5* G 18 2H5* G 18 6.473 -3.746 27.953 186 H4* G 18 H4* G 18 4.127 -3.875 28.692 187 H3* G 18 H3* G 18 4.619 -4.617 25.795 188 H2* G 18 1H2* G 18 2.327 -5.371 25.766 189 2HO* G 18 2HO* G 18 2.571 -6.071 28.178 190 H1* G 18 H1* G 18 1.367 -3.155 27.054 191 H8 G 18 H8 G 18 3.984 -1.735 24.796 192 H1 G 18 H1 G 18 -1.427 -3.597 21.799 193 1H2 G 18 1H2 G 18 -2.492 -5.042 23.126 194 2H2 G 18 2H2 G 18 -1.901 -5.308 24.771 195 1H5* U 19 1H5* U 19 2.345 -7.806 26.962 196 2H5* U 19 2H5* U 19 3.162 -9.327 26.581 197 H4* U 19 H4* U 19 0.895 -9.234 25.604 198 H3* U 19 H3* U 19 3.292 -9.361 23.765 199 H2* U 19 1H2* U 19 0.557 -9.886 22.653 200 2HO* U 19 2HO* U 19 2.785 -9.985 21.668 201 H1* U 19 H1* U 19 -0.273 -7.977 23.197 202 H3 U 19 H3 U 19 0.041 -5.725 19.279 203 H5 U 19 H5 U 19 3.355 -4.382 21.475 204 H6 U 19 H6 U 19 2.797 -5.992 23.232 205 1H5* G 20 1H5* G 20 1.306 -13.365 20.854 206 2H5* G 20 2H5* G 20 1.548 -11.635 20.623 207 H4* G 20 H4* G 20 -1.206 -12.810 21.160 208 H3* G 20 H3* G 20 0.378 -12.587 18.607 209 H2* G 20 1H2* G 20 -1.604 -12.006 17.400 210 2HO* G 20 2HO* G 20 -3.044 -13.452 18.650 211 H1* G 20 H1* G 20 -2.413 -10.117 19.170 212 H8 G 20 H8 G 20 1.146 -9.616 19.688 213 H1 G 20 H1 G 20 -0.653 -7.601 13.826 214 1H2 G 20 1H2 G 20 -2.671 -8.362 13.382 215 2H2 G 20 2H2 G 20 -3.514 -9.382 14.561 216 1H5* A 21 1H5* A 21 -0.947 -15.976 15.198 217 2H5* A 21 2H5* A 21 0.158 -14.590 15.151 218 H4* A 21 H4* A 21 -2.829 -14.527 14.517 219 H3* A 21 H3* A 21 -0.329 -14.347 12.795 220 H2* A 21 1H2* A 21 -1.475 -12.845 11.362 221 2HO* A 21 2HO* A 21 -3.583 -14.023 11.611 222 H1* A 21 H1* A 21 -2.494 -11.304 13.342 223 H8 A 21 H8 A 21 0.734 -12.048 14.927 224 1H6 A 21 1H6 A 21 3.151 -7.928 10.840 225 2H6 A 21 2H6 A 21 3.519 -8.827 12.314 226 H2 A 21 H2 A 21 -0.827 -8.960 9.495 227 1H5* G 22 1H5* G 22 0.357 -17.340 9.448 228 2H5* G 22 2H5* G 22 1.367 -15.902 9.566 229 H4* G 22 H4* G 22 -1.646 -15.982 9.082 230 H3* G 22 H3* G 22 0.828 -15.388 7.473 231 H2* G 22 1H2* G 22 -0.226 -13.671 6.271 232 2HO* G 22 2HO* G 22 -2.460 -13.257 6.353 233 H1* G 22 H1* G 22 -1.423 -12.482 8.431 234 H8 G 22 H8 G 22 1.369 -13.299 10.429 235 H1 G 22 H1 G 22 3.136 -9.115 5.853 236 1H2 G 22 1H2 G 22 1.630 -9.165 4.206 237 2H2 G 22 2H2 G 22 0.207 -10.193 4.361 238 1H5* C 23 1H5* C 23 -1.241 -15.378 4.285 239 2H5* C 23 2H5* C 23 -0.714 -16.601 3.116 240 H4* C 23 H4* C 23 -0.508 -14.418 2.107 241 H3* C 23 H3* C 23 2.174 -15.598 2.880 242 H2* C 23 1H2* C 23 3.169 -13.763 1.672 243 2HO* C 23 2HO* C 23 1.297 -13.797 0.039 244 H1* C 23 H1* C 23 1.522 -11.886 2.789 245 1H4 C 23 1H4 C 23 5.733 -13.012 7.681 246 2H4 C 23 2H4 C 23 6.426 -11.771 6.629 247 H5 C 23 H5 C 23 3.735 -14.241 7.038 248 H6 C 23 H6 C 23 2.000 -14.434 5.344 249 1H5* C 24 1H5* C 24 2.724 -14.655 -1.257 250 2H5* C 24 2H5* C 24 3.457 -16.055 -2.049 251 H4* C 24 H4* C 24 4.797 -14.073 -2.472 252 H3* C 24 H3* C 24 6.112 -16.033 -0.558 253 H2* C 24 1H2* C 24 8.074 -14.698 -0.738 254 2HO* C 24 2HO* C 24 7.756 -14.283 -3.098 255 H1* C 24 H1* C 24 6.711 -12.288 -0.593 256 1H4 C 24 1H4 C 24 7.523 -14.447 5.588 257 2H4 C 24 2H4 C 24 8.892 -13.414 5.153 258 H5 C 24 H5 C 24 5.854 -15.090 3.926 259 H6 C 24 H6 C 24 5.181 -14.815 1.592 260 1H GLU 8 1H GLU 8 -3.575 8.621 13.898 261 2H GLU 8 2H GLU 8 -4.311 9.654 14.922 262 3H GLU 8 3H GLU 8 -3.287 10.235 13.782 263 HA GLU 8 HA GLU 8 -5.584 10.644 13.180 264 1HB GLU 8 2HB GLU 8 -5.516 9.852 10.911 265 2HB GLU 8 1HB GLU 8 -3.914 10.386 11.400 266 1HG GLU 8 2HG GLU 8 -3.254 7.988 11.761 267 2HG GLU 8 1HG GLU 8 -4.851 7.486 11.196 268 H SER 9 H SER 9 -7.602 9.719 12.320 269 HA SER 9 HA SER 9 -8.669 7.692 14.071 270 1HB SER 9 2HB SER 9 -9.921 9.124 11.707 271 2HB SER 9 1HB SER 9 -10.781 8.166 12.931 272 HG SER 9 HG SER 9 -10.799 10.424 13.398 273 H LYS 10 H LYS 10 -6.978 6.103 13.195 274 HA LYS 10 HA LYS 10 -7.304 4.740 10.699 275 1HB LYS 10 2HB LYS 10 -5.281 4.682 12.162 276 2HB LYS 10 1HB LYS 10 -6.172 3.736 13.348 277 1HG LYS 10 2HG LYS 10 -4.723 2.282 12.099 278 2HG LYS 10 1HG LYS 10 -6.389 1.876 11.700 279 1HD LYS 10 2HD LYS 10 -6.191 3.120 9.558 280 2HD LYS 10 1HD LYS 10 -4.532 3.594 9.989 281 1HE LYS 10 2HE LYS 10 -3.893 1.184 10.077 282 2HE LYS 10 1HE LYS 10 -5.540 0.734 9.632 283 1HZ LYS 10 1HZ LYS 10 -4.072 0.776 7.690 284 2HZ LYS 10 2HZ LYS 10 -3.702 2.344 7.935 285 3HZ LYS 10 3HZ LYS 10 -5.226 1.917 7.521 286 H GLY 11 H GLY 11 -8.875 4.211 13.788 287 1HA GLY 11 2HA GLY 11 -11.056 3.238 14.038 288 2HA GLY 11 1HA GLY 11 -10.796 2.242 12.611 289 H THR 12 H THR 12 -7.926 1.937 14.132 290 HA THR 12 HA THR 12 -8.425 -0.626 15.429 291 HB THR 12 HB THR 12 -5.978 -0.339 16.092 292 HG1 THR 12 HG1 THR 12 -4.891 1.353 15.031 293 1HG2 THR 12 1HG2 THR 12 -6.579 0.007 13.124 294 2HG2 THR 12 2HG2 THR 12 -6.635 -1.522 14.017 295 3HG2 THR 12 3HG2 THR 12 -5.097 -0.662 13.836 296 H ALA 13 H ALA 13 -7.546 -1.030 17.613 297 HA ALA 13 HA ALA 13 -8.949 0.092 19.670 298 1HB ALA 13 1HB ALA 13 -6.165 -1.123 19.727 299 2HB ALA 13 2HB ALA 13 -7.719 -1.962 19.889 300 3HB ALA 13 3HB ALA 13 -7.187 -0.871 21.167 301 H LYS 14 H LYS 14 -5.770 1.347 18.617 302 HA LYS 14 HA LYS 14 -5.440 3.150 20.856 303 1HB LYS 14 2HB LYS 14 -4.168 3.364 18.087 304 2HB LYS 14 1HB LYS 14 -3.677 4.215 19.558 305 1HG LYS 14 2HG LYS 14 -3.474 1.814 20.599 306 2HG LYS 14 1HG LYS 14 -3.501 1.251 18.928 307 1HD LYS 14 2HD LYS 14 -1.220 1.388 19.557 308 2HD LYS 14 1HD LYS 14 -1.491 2.777 18.488 309 1HE LYS 14 2HE LYS 14 -1.600 4.295 20.383 310 2HE LYS 14 1HE LYS 14 -1.723 2.950 21.520 311 1HZ LYS 14 1HZ LYS 14 0.520 2.325 21.043 312 2HZ LYS 14 2HZ LYS 14 0.480 3.871 21.524 313 3HZ LYS 14 3HZ LYS 14 0.708 3.531 19.926 314 H SER 15 H SER 15 -6.415 3.901 17.531 315 HA SER 15 HA SER 15 -7.239 6.607 18.110 316 1HB SER 15 2HB SER 15 -8.212 6.636 15.908 317 2HB SER 15 1HB SER 15 -6.613 5.882 15.864 318 HG SER 15 HG SER 15 -7.756 3.814 15.939 319 H ARG 16 H ARG 16 -9.071 3.560 18.034 320 HA ARG 16 HA ARG 16 -11.682 4.603 18.570 321 1HB ARG 16 2HB ARG 16 -11.295 2.320 17.825 322 2HB ARG 16 1HB ARG 16 -10.396 1.940 19.301 323 1HG ARG 16 2HG ARG 16 -12.383 2.122 20.667 324 2HG ARG 16 1HG ARG 16 -13.307 2.826 19.331 325 1HD ARG 16 2HD ARG 16 -13.911 0.483 19.696 326 2HD ARG 16 1HD ARG 16 -13.236 0.741 18.094 327 HE ARG 16 HE ARG 16 -11.800 -0.555 20.411 328 1HH1 ARG 16 2HH2 ARG 16 -11.993 -0.230 16.871 329 2HH1 ARG 16 1HH2 ARG 16 -11.011 -1.677 16.707 330 1HH2 ARG 16 1HH1 ARG 16 -10.432 -2.313 19.939 331 2HH2 ARG 16 2HH1 ARG 16 -10.256 -2.671 18.210 332 H TYR 17 H TYR 17 -9.140 3.567 20.902 333 HA TYR 17 HA TYR 17 -10.661 4.209 23.221 334 1HB TYR 17 2HB TYR 17 -8.602 2.801 23.158 335 2HB TYR 17 1HB TYR 17 -7.638 4.260 22.928 336 HD1 TYR 17 HD1 TYR 17 -10.315 2.846 25.171 337 HD2 TYR 17 HD2 TYR 17 -6.729 5.236 24.901 338 HE1 TYR 17 HE1 TYR 17 -10.328 3.145 27.644 339 HE2 TYR 17 HE2 TYR 17 -6.735 5.507 27.378 340 HH TYR 17 HH TYR 17 -7.724 4.895 29.339 341 H LYS 18 H LYS 18 -8.358 6.244 21.378 342 HA LYS 18 HA LYS 18 -8.663 8.655 22.882 343 1HB LYS 18 2HB LYS 18 -6.942 8.329 21.196 344 2HB LYS 18 1HB LYS 18 -8.124 8.248 19.905 345 1HG LYS 18 2HG LYS 18 -7.955 10.737 21.638 346 2HG LYS 18 1HG LYS 18 -6.747 10.446 20.389 347 1HD LYS 18 2HD LYS 18 -8.618 10.238 18.695 348 2HD LYS 18 1HD LYS 18 -9.744 10.776 19.962 349 1HE LYS 18 2HE LYS 18 -8.346 12.826 20.280 350 2HE LYS 18 1HE LYS 18 -7.306 12.303 18.950 351 1HZ LYS 18 1HZ LYS 18 -10.203 12.926 18.723 352 2HZ LYS 18 2HZ LYS 18 -9.261 12.421 17.480 353 3HZ LYS 18 3HZ LYS 18 -8.988 13.868 18.185 354 H ALA 19 H ALA 19 -10.624 7.560 20.091 355 HA ALA 19 HA ALA 19 -12.504 9.683 20.160 356 1HB ALA 19 1HB ALA 19 -12.265 8.088 18.294 357 2HB ALA 19 2HB ALA 19 -13.944 8.188 18.862 358 3HB ALA 19 3HB ALA 19 -12.943 6.792 19.303 359 H ARG 20 H ARG 20 -12.662 6.540 21.888 360 HA ARG 20 HA ARG 20 -15.137 6.976 23.269 361 1HB ARG 20 2HB ARG 20 -12.699 5.289 23.958 362 2HB ARG 20 1HB ARG 20 -14.158 5.322 24.955 363 1HG ARG 20 2HG ARG 20 -15.534 4.511 23.118 364 2HG ARG 20 1HG ARG 20 -14.184 4.616 21.989 365 1HD ARG 20 2HD ARG 20 -14.461 2.299 22.636 366 2HD ARG 20 1HD ARG 20 -12.941 2.908 23.277 367 HE ARG 20 HE ARG 20 -13.722 2.623 25.452 368 1HH1 ARG 20 1HH1 ARG 20 -16.514 2.256 23.362 369 2HH1 ARG 20 2HH1 ARG 20 -17.514 1.692 24.675 370 1HH2 ARG 20 1HH2 ARG 20 -15.046 1.914 27.055 371 2HH2 ARG 20 2HH2 ARG 20 -16.699 1.507 26.698 372 H ARG 21 H ARG 21 -11.826 7.655 24.468 373 HA ARG 21 HA ARG 21 -12.572 8.913 26.939 374 1HB ARG 21 2HB ARG 21 -10.220 9.460 25.096 375 2HB ARG 21 1HB ARG 21 -10.423 10.184 26.695 376 1HG ARG 21 2HG ARG 21 -10.399 7.869 27.693 377 2HG ARG 21 1HG ARG 21 -9.920 7.249 26.109 378 1HD ARG 21 2HD ARG 21 -8.405 9.287 27.802 379 2HD ARG 21 1HD ARG 21 -7.957 7.608 27.543 380 HE ARG 21 HE ARG 21 -7.242 8.092 25.342 381 1HH1 ARG 21 1HH1 ARG 21 -8.408 11.144 26.808 382 2HH1 ARG 21 2HH1 ARG 21 -7.980 11.972 25.304 383 1HH2 ARG 21 1HH2 ARG 21 -6.542 9.494 23.663 384 2HH2 ARG 21 2HH2 ARG 21 -7.050 11.183 23.809 385 H ALA 22 H ALA 22 -12.258 10.346 23.697 386 HA ALA 22 HA ALA 22 -12.785 13.049 24.487 387 1HB ALA 22 1HB ALA 22 -11.627 12.417 22.408 388 2HB ALA 22 2HB ALA 22 -13.035 13.443 22.080 389 3HB ALA 22 3HB ALA 22 -13.122 11.697 21.777 390 H GLU 23 H GLU 23 -15.001 10.566 23.065 391 HA GLU 23 HA GLU 23 -17.373 12.185 23.150 392 1HB GLU 23 2HB GLU 23 -16.923 9.177 23.189 393 2HB GLU 23 1HB GLU 23 -18.532 9.890 23.159 394 1HG GLU 23 2HG GLU 23 -16.416 10.455 21.037 395 2HG GLU 23 1HG GLU 23 -17.624 9.184 20.915 396 H LEU 24 H LEU 24 -15.915 10.093 25.613 397 HA LEU 24 HA LEU 24 -17.970 10.118 27.539 398 1HB LEU 24 2HB LEU 24 -15.995 8.641 27.494 399 2HB LEU 24 1HB LEU 24 -14.952 10.016 27.862 400 HG LEU 24 HG LEU 24 -15.982 10.223 30.087 401 1HD1 LEU 24 1HD1 LEU 24 -18.245 9.356 29.676 402 2HD1 LEU 24 2HD1 LEU 24 -17.460 8.414 30.944 403 3HD1 LEU 24 3HD1 LEU 24 -17.580 7.747 29.300 404 1HD2 LEU 24 1HD2 LEU 24 -15.060 7.398 29.445 405 2HD2 LEU 24 2HD2 LEU 24 -15.050 8.169 31.047 406 3HD2 LEU 24 3HD2 LEU 24 -14.005 8.792 29.759 407 H ILE 25 H ILE 25 -15.773 12.714 26.734 408 HA ILE 25 HA ILE 25 -15.865 14.328 29.070 409 HB ILE 25 HB ILE 25 -15.748 15.237 26.181 410 1HG1 ILE 25 2HG1 ILE 25 -13.500 14.755 28.209 411 2HG1 ILE 25 1HG1 ILE 25 -13.938 13.638 26.926 412 1HG2 ILE 25 1HG2 ILE 25 -15.022 16.734 28.741 413 2HG2 ILE 25 2HG2 ILE 25 -16.349 17.134 27.625 414 3HG2 ILE 25 3HG2 ILE 25 -14.695 17.306 27.091 415 1HD1 ILE 25 1HD1 ILE 25 -12.709 16.376 26.570 416 2HD1 ILE 25 2HD1 ILE 25 -13.435 15.447 25.233 417 3HD1 ILE 25 3HD1 ILE 25 -12.057 14.789 26.134 418 H ALA 26 H ALA 26 -18.420 13.768 26.704 419 HA ALA 26 HA ALA 26 -20.168 15.907 27.319 420 1HB ALA 26 1HB ALA 26 -20.425 14.349 25.418 421 2HB ALA 26 2HB ALA 26 -21.904 14.435 26.393 422 3HB ALA 26 3HB ALA 26 -20.823 13.034 26.548 423 H GLU 27 H GLU 27 -19.366 13.164 29.314 424 HA GLU 27 HA GLU 27 -21.290 14.144 31.414 425 1HB GLU 27 2HB GLU 27 -20.402 11.283 30.894 426 2HB GLU 27 1HB GLU 27 -21.328 11.827 32.296 427 1HG GLU 27 2HG GLU 27 -23.135 12.641 30.766 428 2HG GLU 27 1HG GLU 27 -22.248 11.975 29.393 429 H ARG 28 H ARG 28 -18.011 13.212 30.669 430 HA ARG 28 HA ARG 28 -17.065 13.169 33.433 431 1HB ARG 28 2HB ARG 28 -16.247 11.672 31.739 432 2HB ARG 28 1HB ARG 28 -15.652 13.003 30.745 433 1HG ARG 28 2HG ARG 28 -13.894 13.496 32.299 434 2HG ARG 28 1HG ARG 28 -14.611 12.435 33.539 435 1HD ARG 28 2HD ARG 28 -12.791 11.233 32.629 436 2HD ARG 28 1HD ARG 28 -14.228 10.500 31.945 437 HE ARG 28 HE ARG 28 -13.787 11.646 29.825 438 1HH1 ARG 28 1HH1 ARG 28 -11.135 12.075 32.049 439 2HH1 ARG 28 2HH1 ARG 28 -10.018 12.438 30.756 440 1HH2 ARG 28 1HH2 ARG 28 -12.206 11.773 28.210 441 2HH2 ARG 28 2HH2 ARG 28 -10.533 11.948 28.727 442 H ARG 29 H ARG 29 -17.474 15.734 31.190 443 HA ARG 29 HA ARG 29 -15.516 17.632 32.056 444 1HB ARG 29 2HB ARG 29 -16.903 17.913 30.055 445 2HB ARG 29 1HB ARG 29 -18.358 18.068 31.050 446 1HG ARG 29 2HG ARG 29 -17.455 20.158 32.037 447 2HG ARG 29 1HG ARG 29 -15.967 19.970 31.083 448 1HD ARG 29 2HD ARG 29 -17.280 20.132 28.998 449 2HD ARG 29 1HD ARG 29 -18.777 20.268 29.943 450 HE ARG 29 HE ARG 29 -16.936 22.311 30.757 451 1HH1 ARG 29 1HH1 ARG 29 -19.029 21.597 28.046 452 2HH1 ARG 29 2HH1 ARG 29 -19.218 23.286 27.640 453 1HH2 ARG 29 1HH2 ARG 29 -17.214 24.419 30.194 454 2HH2 ARG 29 2HH2 ARG 29 -18.213 24.831 28.825 Start of MODEL 15 1 1H5* G 1 1H5* G 1 12.952 -23.015 19.425 2 2H5* G 1 2H5* G 1 13.609 -21.371 19.472 3 H4* G 1 H4* G 1 12.024 -21.632 17.620 4 H3* G 1 H3* G 1 11.057 -19.894 19.905 5 H2* G 1 1H2* G 1 9.823 -19.767 17.181 6 2HO* G 1 2HO* G 1 9.328 -18.325 18.995 7 H1* G 1 H1* G 1 9.202 -21.849 17.198 8 H8 G 1 H8 G 1 8.484 -21.334 20.999 9 H1 G 1 H1 G 1 3.620 -23.387 17.266 10 1H2 G 1 1H2 G 1 4.407 -23.747 15.217 11 2H2 G 1 2H2 G 1 6.106 -23.432 14.861 12 1H5* G 2 1H5* G 2 11.448 -17.885 14.487 13 2H5* G 2 2H5* G 2 10.312 -17.985 15.844 14 H4* G 2 H4* G 2 10.384 -19.932 13.488 15 H3* G 2 H3* G 2 8.610 -17.543 14.083 16 H2* G 2 1H2* G 2 6.878 -18.694 12.915 17 2HO* G 2 2HO* G 2 8.506 -19.533 11.259 18 H1* G 2 H1* G 2 7.474 -21.176 13.968 19 H8 G 2 H8 G 2 7.657 -18.829 16.854 20 H1 G 2 H1 G 2 1.665 -20.687 15.394 21 1H2 G 2 1H2 G 2 1.586 -21.248 13.269 22 2H2 G 2 2H2 G 2 3.063 -21.323 12.297 23 1H5* U 3 1H5* U 3 7.671 -17.672 10.015 24 2H5* U 3 2H5* U 3 7.451 -16.024 9.404 25 H4* U 3 H4* U 3 5.344 -17.305 9.387 26 H3* U 3 H3* U 3 5.348 -15.067 11.427 27 H2* U 3 1H2* U 3 3.005 -15.597 11.749 28 2HO* U 3 2HO* U 3 2.481 -16.174 9.537 29 H1* U 3 H1* U 3 3.469 -18.266 11.985 30 H3 U 3 H3 U 3 2.580 -16.682 16.188 31 H5 U 3 H5 U 3 6.552 -15.596 15.547 32 H6 U 3 H6 U 3 6.376 -16.382 13.253 33 1H5* U 4 1H5* U 4 1.790 -14.647 8.574 34 2H5* U 4 2H5* U 4 1.437 -12.924 8.432 35 H4* U 4 H4* U 4 -0.556 -14.279 9.028 36 H3* U 4 H3* U 4 0.355 -12.449 11.245 37 H2* U 4 1H2* U 4 -1.825 -12.816 12.184 38 2HO* U 4 2HO* U 4 -3.126 -13.105 10.277 39 H1* U 4 H1* U 4 -1.486 -15.525 11.890 40 H3 U 4 H3 U 4 -1.173 -14.351 16.287 41 H5 U 4 H5 U 4 2.635 -13.520 14.705 42 H6 U 4 H6 U 4 1.765 -14.000 12.476 43 1H5* C 5 2H5* C 5 -3.731 -9.424 10.157 44 2H5* C 5 1H5* C 5 -2.492 -10.122 11.205 45 H4* C 5 H4* C 5 -5.374 -11.112 11.172 46 H3* C 5 H3* C 5 -4.036 -8.994 12.874 47 H2* C 5 1H2* C 5 -5.567 -9.647 14.640 48 2HO* C 5 2HO* C 5 -7.312 -10.205 12.954 49 H1* C 5 H1* C 5 -5.060 -12.306 14.315 50 1H4 C 5 1H4 C 5 0.388 -10.194 17.314 51 2H4 C 5 2H4 C 5 -0.806 -10.526 18.573 52 H5 C 5 H5 C 5 -0.181 -10.252 14.961 53 H6 C 5 H6 C 5 -1.956 -10.689 13.375 54 1H5* A 6 1H5* A 6 -8.197 -8.478 13.476 55 2H5* A 6 2H5* A 6 -8.650 -6.773 13.569 56 H4* A 6 H4* A 6 -9.327 -8.089 15.571 57 H3* A 6 H3* A 6 -7.297 -5.894 16.012 58 H2* A 6 1H2* A 6 -7.609 -6.298 18.367 59 2HO* A 6 2HO* A 6 -9.187 -7.641 19.195 60 H1* A 6 H1* A 6 -7.363 -9.002 18.140 61 H8 A 6 H8 A 6 -5.001 -7.662 15.541 62 1H6 A 6 1H6 A 6 -1.048 -7.095 20.363 63 2H6 A 6 2H6 A 6 -1.139 -7.085 18.599 64 H2 A 6 H2 A 6 -5.016 -7.689 21.988 65 1H5* C 7 1H5* C 7 -10.492 -5.348 18.672 66 2H5* C 7 2H5* C 7 -10.909 -3.666 18.996 67 H4* C 7 H4* C 7 -10.361 -4.994 21.033 68 H3* C 7 H3* C 7 -8.562 -2.640 20.427 69 H2* C 7 1H2* C 7 -7.651 -3.017 22.635 70 2HO* C 7 2HO* C 7 -9.540 -3.652 23.745 71 H1* C 7 H1* C 7 -7.335 -5.692 22.266 72 1H4 C 7 1H4 C 7 -2.405 -3.288 18.682 73 2H4 C 7 2H4 C 7 -1.829 -3.391 20.347 74 H5 C 7 H5 C 7 -4.701 -3.695 18.094 75 H6 C 7 H6 C 7 -6.886 -4.290 18.959 76 1H5* C 8 2H5* C 8 -10.164 -0.456 25.419 77 2H5* C 8 1H5* C 8 -8.704 -0.134 24.469 78 H4* C 8 H4* C 8 -9.120 -2.581 26.253 79 H3* C 8 H3* C 8 -7.783 0.086 26.648 80 H2* C 8 1H2* C 8 -5.758 -0.834 27.394 81 2HO* C 8 2HO* C 8 -7.073 -2.502 28.681 82 H1* C 8 H1* C 8 -5.628 -3.037 25.760 83 1H4 C 8 1H4 C 8 -2.963 0.060 21.059 84 2H4 C 8 2H4 C 8 -1.736 0.105 22.323 85 H5 C 8 H5 C 8 -5.286 -0.336 21.519 86 H6 C 8 H6 C 8 -6.847 -1.070 23.207 87 1H5* U 9 1H5* U 9 -8.459 3.035 29.148 88 2H5* U 9 2H5* U 9 -8.051 2.064 27.726 89 H4* U 9 H4* U 9 -6.322 1.972 30.209 90 H3* U 9 H3* U 9 -6.243 4.011 27.976 91 H2* U 9 1H2* U 9 -3.858 4.145 28.424 92 2HO* U 9 2HO* U 9 -4.298 3.499 30.834 93 H1* U 9 H1* U 9 -3.577 1.445 28.255 94 H3 U 9 H3 U 9 -2.250 3.478 24.294 95 H5 U 9 H5 U 9 -6.187 2.238 23.713 96 H6 U 9 H6 U 9 -6.377 1.781 26.088 97 1H5* C 10 1H5* C 10 -3.774 5.312 31.154 98 2H5* C 10 2H5* C 10 -4.350 6.883 31.719 99 H4* C 10 H4* C 10 -1.896 6.860 31.487 100 H3* C 10 H3* C 10 -3.552 8.621 29.681 101 H2* C 10 1H2* C 10 -1.592 9.552 28.763 102 2HO* C 10 2HO* C 10 -0.480 9.700 30.876 103 H1* C 10 H1* C 10 -0.138 7.203 28.698 104 1H4 C 10 1H4 C 10 -3.141 6.288 23.063 105 2H4 C 10 2H4 C 10 -1.685 7.241 22.784 106 H5 C 10 H5 C 10 -3.979 5.926 25.327 107 H6 C 10 H6 C 10 -3.478 6.258 27.688 108 1H5* U 11 1H5* U 11 -1.128 13.036 30.981 109 2H5* U 11 2H5* U 11 -2.707 13.226 31.752 110 H4* U 11 H4* U 11 -2.406 14.709 29.773 111 H3* U 11 H3* U 11 -4.516 12.554 29.535 112 H2* U 11 1H2* U 11 -5.178 13.545 27.509 113 2HO* U 11 2HO* U 11 -4.943 15.771 28.512 114 H1* U 11 H1* U 11 -2.546 14.322 26.811 115 H3 U 11 H3 U 11 -3.189 11.638 23.280 116 H5 U 11 H5 U 11 -4.347 9.176 26.477 117 H6 U 11 H6 U 11 -3.749 10.978 28.035 118 1H5* A 12 1H5* A 12 -9.019 15.381 29.800 119 2H5* A 12 2H5* A 12 -8.684 13.976 28.775 120 H4* A 12 H4* A 12 -9.809 15.690 27.475 121 H3* A 12 H3* A 12 -6.929 15.134 26.789 122 H2* A 12 1H2* A 12 -6.962 16.797 25.107 123 2HO* A 12 2HO* A 12 -9.190 16.174 24.389 124 H1* A 12 H1* A 12 -8.365 18.698 26.479 125 H8 A 12 H8 A 12 -6.430 17.597 29.345 126 1H6 A 12 1H6 A 12 -2.156 19.973 28.269 127 2H6 A 12 2H6 A 12 -1.660 20.767 26.768 128 H2 A 12 H2 A 12 -4.700 20.338 23.770 129 1H5* A 13 1H5* A 13 -5.584 13.227 22.894 130 2H5* A 13 2H5* A 13 -5.059 14.170 24.307 131 H4* A 13 H4* A 13 -5.932 15.462 21.693 132 H3* A 13 H3* A 13 -3.182 14.594 22.610 133 H2* A 13 1H2* A 13 -2.294 16.468 21.412 134 2HO* A 13 2HO* A 13 -4.024 16.295 19.674 135 H1* A 13 H1* A 13 -4.079 18.217 22.486 136 H8 A 13 H8 A 13 -3.726 16.028 25.420 137 1H6 A 13 1H6 A 13 0.757 17.621 26.969 138 2H6 A 13 2H6 A 13 1.954 18.604 26.117 139 H2 A 13 H2 A 13 0.524 19.646 22.204 140 1H5* C 14 1H5* C 14 -2.027 15.538 19.008 141 2H5* C 14 2H5* C 14 -1.098 14.215 18.294 142 H4* C 14 H4* C 14 0.153 16.326 18.314 143 H3* C 14 H3* C 14 1.242 14.072 19.992 144 H2* C 14 1H2* C 14 3.190 15.428 20.356 145 2HO* C 14 2HO* C 14 3.032 16.350 18.073 146 H1* C 14 H1* C 14 1.800 17.706 20.913 147 1H4 C 14 1H4 C 14 1.367 13.852 26.257 148 2H4 C 14 2H4 C 14 2.925 14.676 26.332 149 H5 C 14 H5 C 14 -0.106 14.082 24.310 150 H6 C 14 H6 C 14 -0.333 15.083 22.155 151 1H5* C 15 1H5* C 15 4.604 14.407 18.825 152 2H5* C 15 2H5* C 15 5.317 12.906 18.216 153 H4* C 15 H4* C 15 6.396 13.598 20.309 154 H3* C 15 H3* C 15 4.676 11.114 20.548 155 H2* C 15 1H2* C 15 5.602 10.864 22.756 156 2HO* C 15 2HO* C 15 7.786 11.624 22.172 157 H1* C 15 H1* C 15 5.242 13.490 23.427 158 1H4 C 15 1H4 C 15 -0.587 10.421 23.768 159 2H4 C 15 2H4 C 15 0.271 10.012 25.248 160 H5 C 15 H5 C 15 0.427 11.641 21.983 161 H6 C 15 H6 C 15 2.490 12.674 21.225 162 1H5* G 16 1H5* G 16 7.356 7.063 21.774 163 2H5* G 16 2H5* G 16 5.634 7.303 21.408 164 H4* G 16 H4* G 16 6.927 8.292 23.981 165 H3* G 16 H3* G 16 5.537 5.671 23.376 166 H2* G 16 1H2* G 16 4.844 5.679 25.698 167 2HO* G 16 2HO* G 16 6.927 6.851 26.372 168 H1* G 16 H1* G 16 3.889 8.223 25.552 169 H8 G 16 H8 G 16 3.244 7.093 22.084 170 H1 G 16 H1 G 16 -0.522 3.998 26.308 171 1H2 G 16 1H2 G 16 1.681 5.373 28.604 172 2H2 G 16 2H2 G 16 0.242 4.385 28.378 173 1H5* G 17 1H5* G 17 6.955 4.724 26.919 174 2H5* G 17 2H5* G 17 7.838 3.192 26.923 175 H4* G 17 H4* G 17 5.982 3.202 28.545 176 H3* G 17 H3* G 17 5.657 1.301 26.212 177 H2* G 17 1H2* G 17 3.772 0.404 27.415 178 2HO* G 17 2HO* G 17 4.673 0.550 29.569 179 H1* G 17 H1* G 17 2.726 2.852 28.004 180 H8 G 17 H8 G 17 4.253 3.134 24.554 181 H1 G 17 H1 G 17 -1.367 -0.040 24.689 182 1H2 G 17 1H2 G 17 -1.923 -0.447 26.788 183 2H2 G 17 2H2 G 17 -0.888 0.142 28.094 184 1H5* G 18 1H5* G 18 5.503 -3.450 28.410 185 2H5* G 18 2H5* G 18 4.998 -2.779 26.846 186 H4* G 18 H4* G 18 3.344 -2.539 29.395 187 H3* G 18 H3* G 18 3.272 -4.530 27.116 188 H2* G 18 1H2* G 18 0.893 -4.655 27.402 189 2HO* G 18 2HO* G 18 0.803 -4.565 29.706 190 H1* G 18 H1* G 18 0.551 -1.959 27.573 191 H8 G 18 H8 G 18 3.298 -2.202 25.080 192 H1 G 18 H1 G 18 -2.463 -3.836 22.666 193 1H2 G 18 1H2 G 18 -3.873 -4.196 24.335 194 2H2 G 18 2H2 G 18 -3.350 -3.825 25.990 195 1H5* U 19 1H5* U 19 0.632 -8.535 29.802 196 2H5* U 19 2H5* U 19 0.840 -8.189 28.080 197 H4* U 19 H4* U 19 -1.333 -7.034 29.887 198 H3* U 19 H3* U 19 -1.160 -9.127 27.722 199 H2* U 19 1H2* U 19 -3.265 -8.512 26.838 200 2HO* U 19 2HO* U 19 -4.667 -7.039 27.850 201 H1* U 19 H1* U 19 -2.803 -5.822 26.884 202 H3 U 19 H3 U 19 -2.360 -7.232 22.512 203 H5 U 19 H5 U 19 1.482 -6.791 24.095 204 H6 U 19 H6 U 19 0.543 -6.701 26.320 205 1H5* G 20 1H5* G 20 -5.009 -9.647 28.700 206 2H5* G 20 2H5* G 20 -5.392 -11.329 29.087 207 H4* G 20 H4* G 20 -6.792 -10.445 27.229 208 H3* G 20 H3* G 20 -4.895 -12.733 26.761 209 H2* G 20 1H2* G 20 -6.995 -12.063 24.724 210 2HO* G 20 2HO* G 20 -5.828 -13.555 23.836 211 H1* G 20 H1* G 20 -6.206 -10.041 24.202 212 H8 G 20 H8 G 20 -2.652 -10.355 25.431 213 H1 G 20 H1 G 20 -3.212 -11.074 19.035 214 1H2 G 20 1H2 G 20 -5.339 -11.361 18.522 215 2H2 G 20 2H2 G 20 -6.568 -11.250 19.786 216 1H5* A 21 1H5* A 21 -7.489 -16.709 24.881 217 2H5* A 21 2H5* A 21 -5.942 -15.873 24.637 218 H4* A 21 H4* A 21 -8.432 -15.414 22.935 219 H3* A 21 H3* A 21 -5.944 -17.084 22.460 220 H2* A 21 1H2* A 21 -6.210 -16.607 20.126 221 2HO* A 21 2HO* A 21 -8.571 -16.738 20.103 222 H1* A 21 H1* A 21 -6.736 -13.946 20.515 223 H8 A 21 H8 A 21 -4.047 -14.608 23.036 224 1H6 A 21 1H6 A 21 -0.137 -13.727 18.255 225 2H6 A 21 2H6 A 21 -0.300 -13.670 20.005 226 H2 A 21 H2 A 21 -4.063 -14.809 16.619 227 1H5* G 22 1H5* G 22 -8.690 -19.587 18.124 228 2H5* G 22 2H5* G 22 -7.283 -20.292 18.917 229 H4* G 22 H4* G 22 -7.356 -17.395 17.933 230 H3* G 22 H3* G 22 -6.556 -19.917 16.478 231 H2* G 22 1H2* G 22 -4.961 -18.603 15.247 232 2HO* G 22 2HO* G 22 -6.324 -16.610 15.222 233 H1* G 22 H1* G 22 -4.380 -19.447 17.297 234 H8 G 22 H8 G 22 -3.471 -17.572 19.841 235 H1 G 22 H1 G 22 0.825 -17.473 15.044 236 1H2 G 22 1H2 G 22 -1.912 -18.166 13.129 237 2H2 G 22 2H2 G 22 -0.162 -17.938 13.166 238 1H5* C 23 1H5* C 23 -7.269 -22.236 13.765 239 2H5* C 23 2H5* C 23 -6.345 -21.510 15.084 240 H4* C 23 H4* C 23 -5.506 -21.473 12.149 241 H3* C 23 H3* C 23 -4.612 -23.153 14.519 242 H2* C 23 1H2* C 23 -2.500 -23.360 13.371 243 2HO* C 23 2HO* C 23 -3.664 -23.343 11.165 244 H1* C 23 H1* C 23 -2.413 -20.686 12.754 245 1H4 C 23 1H4 C 23 -0.631 -20.474 19.028 246 2H4 C 23 2H4 C 23 0.793 -20.386 17.980 247 H5 C 23 H5 C 23 -2.828 -21.066 18.095 248 H6 C 23 H6 C 23 -4.036 -21.391 15.994 249 1H5* C 24 1H5* C 24 -2.995 -25.330 11.376 250 2H5* C 24 2H5* C 24 -3.159 -27.060 11.690 251 H4* C 24 H4* C 24 -0.813 -26.433 11.368 252 H3* C 24 H3* C 24 -1.466 -27.221 14.227 253 H2* C 24 1H2* C 24 0.879 -27.196 14.608 254 2HO* C 24 2HO* C 24 1.361 -28.243 12.476 255 H1* C 24 H1* C 24 1.319 -24.944 12.978 256 1H4 C 24 1H4 C 24 0.097 -23.598 19.364 257 2H4 C 24 2H4 C 24 1.812 -23.330 19.029 258 H5 C 24 H5 C 24 -1.444 -24.317 17.625 259 H6 C 24 H6 C 24 -1.603 -25.029 15.285 260 1H GLU 8 1H GLU 8 -1.007 7.402 3.792 261 2H GLU 8 2H GLU 8 -0.575 5.848 3.517 262 3H GLU 8 3H GLU 8 0.576 6.987 3.735 263 HA GLU 8 HA GLU 8 0.392 5.638 5.704 264 1HB GLU 8 2HB GLU 8 -0.594 8.492 6.063 265 2HB GLU 8 1HB GLU 8 -0.153 7.412 7.392 266 1HG GLU 8 2HG GLU 8 2.128 7.156 6.431 267 2HG GLU 8 1HG GLU 8 1.709 8.299 5.150 268 H SER 9 H SER 9 -2.653 7.564 5.650 269 HA SER 9 HA SER 9 -4.790 7.109 6.064 270 1HB SER 9 2HB SER 9 -4.165 4.268 5.228 271 2HB SER 9 1HB SER 9 -5.756 5.045 5.262 272 HG SER 9 HG SER 9 -4.823 5.098 3.165 273 H LYS 10 H LYS 10 -2.616 5.521 8.039 274 HA LYS 10 HA LYS 10 -2.646 4.578 10.127 275 1HB LYS 10 2HB LYS 10 -4.700 6.759 10.634 276 2HB LYS 10 1HB LYS 10 -3.642 5.996 11.824 277 1HG LYS 10 2HG LYS 10 -2.756 7.764 9.508 278 2HG LYS 10 1HG LYS 10 -2.898 8.247 11.195 279 1HD LYS 10 2HD LYS 10 -1.104 6.711 11.857 280 2HD LYS 10 1HD LYS 10 -0.990 6.087 10.194 281 1HE LYS 10 2HE LYS 10 -0.478 8.384 9.384 282 2HE LYS 10 1HE LYS 10 -0.470 8.970 11.048 283 1HZ LYS 10 1HZ LYS 10 1.307 6.766 10.169 284 2HZ LYS 10 2HZ LYS 10 1.471 7.711 11.498 285 3HZ LYS 10 3HZ LYS 10 1.738 8.318 9.983 286 H GLY 11 H GLY 11 -5.885 5.251 11.042 287 1HA GLY 11 2HA GLY 11 -7.737 3.924 11.433 288 2HA GLY 11 1HA GLY 11 -7.154 2.833 10.183 289 H THR 12 H THR 12 -4.867 3.162 12.714 290 HA THR 12 HA THR 12 -5.063 0.405 13.503 291 HB THR 12 HB THR 12 -3.326 0.929 15.129 292 HG1 THR 12 HG1 THR 12 -2.614 3.102 15.287 293 1HG2 THR 12 1HG2 THR 12 -1.588 1.793 13.693 294 2HG2 THR 12 2HG2 THR 12 -2.772 2.521 12.593 295 3HG2 THR 12 3HG2 THR 12 -2.652 0.752 12.730 296 H ALA 13 H ALA 13 -5.219 -0.329 15.824 297 HA ALA 13 HA ALA 13 -7.645 0.394 17.115 298 1HB ALA 13 1HB ALA 13 -6.479 -1.746 17.464 299 2HB ALA 13 2HB ALA 13 -6.756 -0.915 19.004 300 3HB ALA 13 3HB ALA 13 -5.136 -0.902 18.274 301 H LYS 14 H LYS 14 -4.329 1.575 17.626 302 HA LYS 14 HA LYS 14 -4.875 3.338 19.854 303 1HB LYS 14 2HB LYS 14 -2.650 3.494 17.769 304 2HB LYS 14 1HB LYS 14 -2.719 4.371 19.305 305 1HG LYS 14 2HG LYS 14 -2.846 2.130 20.485 306 2HG LYS 14 1HG LYS 14 -2.558 1.347 18.931 307 1HD LYS 14 2HD LYS 14 -0.484 1.401 20.063 308 2HD LYS 14 1HD LYS 14 -0.370 2.608 18.771 309 1HE LYS 14 2HE LYS 14 -0.751 4.420 20.370 310 2HE LYS 14 1HE LYS 14 -1.132 3.265 21.655 311 1HZ LYS 14 1HZ LYS 14 1.132 2.511 21.643 312 2HZ LYS 14 2HZ LYS 14 1.149 4.139 21.786 313 3HZ LYS 14 3HZ LYS 14 1.530 3.450 20.353 314 H SER 15 H SER 15 -4.858 3.902 16.346 315 HA SER 15 HA SER 15 -5.472 6.712 16.407 316 1HB SER 15 2HB SER 15 -6.260 4.676 14.279 317 2HB SER 15 1HB SER 15 -6.213 6.435 14.097 318 HG SER 15 HG SER 15 -4.031 4.666 14.570 319 H ARG 16 H ARG 16 -7.633 3.865 16.155 320 HA ARG 16 HA ARG 16 -10.104 5.405 16.275 321 1HB ARG 16 2HB ARG 16 -9.437 2.455 16.629 322 2HB ARG 16 1HB ARG 16 -11.085 3.088 16.775 323 1HG ARG 16 2HG ARG 16 -11.014 4.016 14.526 324 2HG ARG 16 1HG ARG 16 -9.332 3.524 14.306 325 1HD ARG 16 2HD ARG 16 -11.582 1.546 14.839 326 2HD ARG 16 1HD ARG 16 -11.128 2.077 13.223 327 HE ARG 16 HE ARG 16 -8.867 1.169 13.562 328 1HH1 ARG 16 1HH1 ARG 16 -11.294 -0.178 15.711 329 2HH1 ARG 16 2HH1 ARG 16 -10.444 -1.704 15.811 330 1HH2 ARG 16 1HH2 ARG 16 -7.857 -0.720 13.787 331 2HH2 ARG 16 2HH2 ARG 16 -8.434 -1.915 14.939 332 H TYR 17 H TYR 17 -8.115 3.919 18.819 333 HA TYR 17 HA TYR 17 -9.896 4.389 20.963 334 1HB TYR 17 2HB TYR 17 -7.893 2.977 21.128 335 2HB TYR 17 1HB TYR 17 -6.863 4.404 21.027 336 HD1 TYR 17 HD1 TYR 17 -6.309 5.610 23.020 337 HD2 TYR 17 HD2 TYR 17 -9.580 2.791 23.044 338 HE1 TYR 17 HE1 TYR 17 -6.553 5.899 25.491 339 HE2 TYR 17 HE2 TYR 17 -9.850 3.140 25.506 340 HH TYR 17 HH TYR 17 -7.821 5.432 27.362 341 H LYS 18 H LYS 18 -7.884 6.741 19.259 342 HA LYS 18 HA LYS 18 -7.944 8.855 21.168 343 1HB LYS 18 2HB LYS 18 -6.579 8.794 19.094 344 2HB LYS 18 1HB LYS 18 -8.042 9.090 18.134 345 1HG LYS 18 2HG LYS 18 -8.354 11.262 19.126 346 2HG LYS 18 1HG LYS 18 -7.076 10.969 20.328 347 1HD LYS 18 2HD LYS 18 -5.381 10.932 18.566 348 2HD LYS 18 1HD LYS 18 -6.631 11.107 17.312 349 1HE LYS 18 2HE LYS 18 -7.272 13.304 18.191 350 2HE LYS 18 1HE LYS 18 -6.152 13.122 19.553 351 1HZ LYS 18 1HZ LYS 18 -4.316 13.118 18.037 352 2HZ LYS 18 2HZ LYS 18 -5.197 14.473 17.768 353 3HZ LYS 18 3HZ LYS 18 -5.294 13.222 16.714 354 H ALA 19 H ALA 19 -10.549 7.722 19.083 355 HA ALA 19 HA ALA 19 -12.395 9.886 19.846 356 1HB ALA 19 1HB ALA 19 -14.084 8.483 18.749 357 2HB ALA 19 2HB ALA 19 -12.923 7.150 18.598 358 3HB ALA 19 3HB ALA 19 -12.657 8.668 17.713 359 H ARG 20 H ARG 20 -11.919 6.479 20.767 360 HA ARG 20 HA ARG 20 -13.949 6.297 22.761 361 1HB ARG 20 2HB ARG 20 -12.845 4.431 21.543 362 2HB ARG 20 1HB ARG 20 -11.397 4.658 22.529 363 1HG ARG 20 2HG ARG 20 -12.405 3.849 24.472 364 2HG ARG 20 1HG ARG 20 -14.047 4.197 23.919 365 1HD ARG 20 2HD ARG 20 -12.283 2.094 22.608 366 2HD ARG 20 1HD ARG 20 -13.372 1.735 23.958 367 HE ARG 20 HE ARG 20 -15.027 3.012 22.164 368 1HH1 ARG 20 1HH1 ARG 20 -13.019 0.128 21.792 369 2HH1 ARG 20 2HH1 ARG 20 -14.133 -0.545 20.627 370 1HH2 ARG 20 1HH2 ARG 20 -16.332 2.088 20.676 371 2HH2 ARG 20 2HH2 ARG 20 -15.929 0.529 20.012 372 H ARG 21 H ARG 21 -10.722 7.580 23.088 373 HA ARG 21 HA ARG 21 -10.382 7.880 25.870 374 1HB ARG 21 2HB ARG 21 -9.893 9.786 23.562 375 2HB ARG 21 1HB ARG 21 -9.565 10.283 25.209 376 1HG ARG 21 2HG ARG 21 -8.329 7.773 24.020 377 2HG ARG 21 1HG ARG 21 -7.602 9.367 23.829 378 1HD ARG 21 2HD ARG 21 -8.182 8.030 26.505 379 2HD ARG 21 1HD ARG 21 -6.606 8.093 25.700 380 HE ARG 21 HE ARG 21 -7.219 10.752 25.853 381 1HH1 ARG 21 1HH1 ARG 21 -7.019 8.289 28.382 382 2HH1 ARG 21 2HH1 ARG 21 -6.705 9.538 29.569 383 1HH2 ARG 21 1HH2 ARG 21 -6.844 12.104 27.307 384 2HH2 ARG 21 2HH2 ARG 21 -6.750 11.732 29.036 385 H ALA 22 H ALA 22 -12.423 10.019 23.824 386 HA ALA 22 HA ALA 22 -13.387 11.627 25.976 387 1HB ALA 22 1HB ALA 22 -14.693 10.995 23.295 388 2HB ALA 22 2HB ALA 22 -13.494 12.275 23.597 389 3HB ALA 22 3HB ALA 22 -15.090 12.354 24.365 390 H GLU 23 H GLU 23 -14.708 8.631 24.569 391 HA GLU 23 HA GLU 23 -17.114 8.526 26.164 392 1HB GLU 23 2HB GLU 23 -15.560 6.251 24.864 393 2HB GLU 23 1HB GLU 23 -17.198 6.151 25.491 394 1HG GLU 23 2HG GLU 23 -16.294 7.900 23.158 395 2HG GLU 23 1HG GLU 23 -17.128 6.360 23.033 396 H LEU 24 H LEU 24 -13.825 7.260 26.728 397 HA LEU 24 HA LEU 24 -14.435 6.007 29.262 398 1HB LEU 24 2HB LEU 24 -12.473 5.369 27.953 399 2HB LEU 24 1HB LEU 24 -11.818 7.001 28.068 400 HG LEU 24 HG LEU 24 -11.569 6.760 30.516 401 1HD1 LEU 24 1HD1 LEU 24 -12.515 3.893 30.058 402 2HD1 LEU 24 2HD1 LEU 24 -13.341 5.127 31.038 403 3HD1 LEU 24 3HD1 LEU 24 -11.774 4.503 31.554 404 1HD2 LEU 24 1HD2 LEU 24 -10.308 4.496 28.944 405 2HD2 LEU 24 2HD2 LEU 24 -9.720 5.155 30.488 406 3HD2 LEU 24 3HD2 LEU 24 -9.713 6.168 29.039 407 H ILE 25 H ILE 25 -13.012 9.203 28.463 408 HA ILE 25 HA ILE 25 -12.647 10.205 31.072 409 HB ILE 25 HB ILE 25 -13.230 11.588 28.446 410 1HG1 ILE 25 2HG1 ILE 25 -10.643 11.594 30.062 411 2HG1 ILE 25 1HG1 ILE 25 -11.013 10.270 28.976 412 1HG2 ILE 25 1HG2 ILE 25 -13.965 13.176 30.161 413 2HG2 ILE 25 2HG2 ILE 25 -12.427 13.713 29.514 414 3HG2 ILE 25 3HG2 ILE 25 -12.475 12.907 31.094 415 1HD1 ILE 25 1HD1 ILE 25 -11.209 11.862 27.066 416 2HD1 ILE 25 2HD1 ILE 25 -9.607 11.865 27.821 417 3HD1 ILE 25 3HD1 ILE 25 -10.741 13.187 28.145 418 H ALA 26 H ALA 26 -15.670 10.077 29.221 419 HA ALA 26 HA ALA 26 -17.297 11.676 30.883 420 1HB ALA 26 1HB ALA 26 -18.071 9.195 29.301 421 2HB ALA 26 2HB ALA 26 -17.901 10.836 28.632 422 3HB ALA 26 3HB ALA 26 -19.157 10.492 29.836 423 H GLU 27 H GLU 27 -15.935 8.599 31.716 424 HA GLU 27 HA GLU 27 -17.472 8.683 34.288 425 1HB GLU 27 2HB GLU 27 -17.508 6.271 34.423 426 2HB GLU 27 1HB GLU 27 -18.392 6.857 33.017 427 1HG GLU 27 2HG GLU 27 -16.516 6.225 31.537 428 2HG GLU 27 1HG GLU 27 -15.569 5.701 32.934 429 H ARG 28 H ARG 28 -14.361 8.032 32.760 430 HA ARG 28 HA ARG 28 -12.879 7.387 35.161 431 1HB ARG 28 2HB ARG 28 -12.257 6.944 32.719 432 2HB ARG 28 1HB ARG 28 -11.871 8.657 32.586 433 1HG ARG 28 2HG ARG 28 -10.309 8.039 34.735 434 2HG ARG 28 1HG ARG 28 -10.447 6.433 34.031 435 1HD ARG 28 2HD ARG 28 -8.462 7.421 33.159 436 2HD ARG 28 1HD ARG 28 -9.632 7.437 31.830 437 HE ARG 28 HE ARG 28 -9.940 9.935 33.093 438 1HH1 ARG 28 1HH2 ARG 28 -7.137 8.410 31.589 439 2HH1 ARG 28 2HH2 ARG 28 -6.334 9.980 31.474 440 1HH2 ARG 28 1HH1 ARG 28 -9.072 11.694 32.689 441 2HH2 ARG 28 2HH1 ARG 28 -7.595 11.848 31.709 442 H ARG 29 H ARG 29 -13.759 10.393 33.621 443 HA ARG 29 HA ARG 29 -13.164 12.573 33.794 444 1HB ARG 29 2HB ARG 29 -13.098 11.998 36.780 445 2HB ARG 29 1HB ARG 29 -13.187 13.593 36.023 446 1HG ARG 29 2HG ARG 29 -15.375 13.011 35.006 447 2HG ARG 29 1HG ARG 29 -15.300 11.407 35.747 448 1HD ARG 29 2HD ARG 29 -16.726 12.772 37.114 449 2HD ARG 29 1HD ARG 29 -15.245 12.435 38.001 450 HE ARG 29 HE ARG 29 -14.673 14.690 37.956 451 1HH1 ARG 29 1HH1 ARG 29 -17.420 14.317 35.811 452 2HH1 ARG 29 2HH1 ARG 29 -17.643 16.043 35.676 453 1HH2 ARG 29 1HH2 ARG 29 -15.013 16.844 37.733 454 2HH2 ARG 29 2HH2 ARG 29 -16.318 17.423 36.734
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