NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
10172 | 1pbz | cing | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ACE 0 1H ACE 0 -3.876 -6.743 1.069 2 2H ACE 0 2H ACE 0 -5.332 -7.360 0.220 3 3H ACE 0 3H ACE 0 -4.976 -7.882 1.889 4 H CYS 1 H CYS 1 -6.316 -3.988 1.755 5 HA CYS 1 HA CYS 1 -4.918 -5.175 -0.809 6 1HB CYS 1 2HB CYS 1 -6.956 -3.689 -1.031 7 2HB CYS 1 1HB CYS 1 -6.098 -2.367 -0.216 8 H GLY 2 H GLY 2 -3.675 -3.465 2.072 9 1HA GLY 2 1HA GLY 2 -1.026 -3.043 0.654 10 2HA GLY 2 2HA GLY 2 -1.992 -1.623 1.007 11 H ALA 3 H ALA 3 -0.731 -4.503 2.819 12 HA ALA 3 HA ALA 3 -0.186 -2.856 5.253 13 1HB ALA 3 1HB ALA 3 0.841 -4.937 6.074 14 2HB ALA 3 2HB ALA 3 0.747 -5.667 4.440 15 3HB ALA 3 3HB ALA 3 -0.757 -5.255 5.339 16 H GLU 4 H GLU 4 2.041 -4.120 2.664 17 HA GLU 4 HA GLU 4 4.440 -2.679 3.459 18 1HB GLU 4 1HB GLU 4 3.286 -3.388 0.768 19 2HB GLU 4 2HB GLU 4 4.904 -2.710 1.023 20 1HG GLU 4 2HG GLU 4 5.724 -4.709 2.178 21 2HG GLU 4 1HG GLU 4 4.106 -5.378 2.369 22 H ALA 5 H ALA 5 1.719 -1.663 1.514 23 HA ALA 5 HA ALA 5 2.352 1.268 0.956 24 1HB ALA 5 1HB ALA 5 -0.123 1.412 0.648 25 2HB ALA 5 2HB ALA 5 -0.382 -0.121 1.440 26 3HB ALA 5 3HB ALA 5 0.444 -0.101 -0.132 27 H ALA 6 H ALA 6 0.408 -0.304 3.675 28 HA ALA 6 HA ALA 6 0.049 2.070 5.362 29 1HB ALA 6 1HB ALA 6 -0.215 0.369 7.106 30 2HB ALA 6 2HB ALA 6 0.548 -0.867 6.094 31 3HB ALA 6 3HB ALA 6 -1.025 -0.174 5.591 32 H LYS 7 H LYS 7 2.819 -0.401 5.368 33 HA LYS 7 HA LYS 7 4.362 1.009 7.439 34 1HB LYS 7 2HB LYS 7 4.739 -1.387 6.653 35 2HB LYS 7 1HB LYS 7 5.398 -0.770 5.151 36 1HG LYS 7 2HG LYS 7 7.248 -1.421 6.616 37 2HG LYS 7 1HG LYS 7 7.301 0.317 6.360 38 1HD LYS 7 2HD LYS 7 6.093 0.635 8.629 39 2HD LYS 7 1HD LYS 7 6.193 -1.083 8.917 40 1HE LYS 7 2HE LYS 7 8.622 0.828 8.439 41 2HE LYS 7 1HE LYS 7 7.949 0.498 10.027 42 1HZ LYS 7 1HZ LYS 7 8.432 -1.941 9.693 43 2HZ LYS 7 2HZ LYS 7 9.825 -1.084 9.566 44 3HZ LYS 7 3HZ LYS 7 9.078 -1.659 8.218 45 H ALA 8 H ALA 8 4.592 1.394 3.878 46 HA ALA 8 HA ALA 8 6.338 3.717 3.751 47 1HB ALA 8 1HB ALA 8 3.893 3.111 2.074 48 2HB ALA 8 2HB ALA 8 5.555 2.468 1.837 49 3HB ALA 8 3HB ALA 8 5.228 4.235 1.701 50 H HIS 9 H HIS 9 2.709 3.633 4.190 51 HA HIS 9 HA HIS 9 2.289 6.563 4.515 52 1HB HIS 9 2HB HIS 9 0.739 4.136 5.551 53 2HB HIS 9 1HB HIS 9 0.099 5.761 5.473 54 HD1 HIS 9 HD1 HIS 9 -1.237 3.092 4.195 55 HD2 HIS 9 HD2 HIS 9 1.096 6.034 2.098 56 HE1 HIS 9 HE1 HIS 9 -1.905 3.039 1.667 57 H ALA 10 H ALA 10 2.205 4.386 7.593 58 HA ALA 10 HA ALA 10 3.090 6.143 9.349 59 1HB ALA 10 1HB ALA 10 4.248 4.115 10.390 60 2HB ALA 10 2HB ALA 10 2.706 3.641 9.635 61 3HB ALA 10 3HB ALA 10 4.248 3.303 8.811 62 H LYS 11 H LYS 11 5.440 4.795 7.062 63 HA LYS 11 HA LYS 11 7.822 6.032 8.399 64 1HB LYS 11 2HB LYS 11 8.003 3.976 6.938 65 2HB LYS 11 1HB LYS 11 7.546 4.932 5.548 66 1HG LYS 11 1HG LYS 11 9.881 4.608 5.357 67 2HG LYS 11 2HG LYS 11 9.723 6.293 5.775 68 1HD LYS 11 1HD LYS 11 10.285 4.112 7.890 69 2HD LYS 11 2HD LYS 11 11.591 4.765 6.937 70 1HE LYS 11 2HE LYS 11 9.774 6.551 8.712 71 2HE LYS 11 1HE LYS 11 11.149 5.748 9.336 72 1HZ LYS 11 1HZ LYS 11 11.587 7.987 8.768 73 2HZ LYS 11 2HZ LYS 11 12.592 7.100 7.814 74 3HZ LYS 11 3HZ LYS 11 11.239 7.852 7.172 75 H ALA 12 H ALA 12 5.852 6.965 5.658 76 HA ALA 12 HA ALA 12 7.096 9.606 5.146 77 1HB ALA 12 1HB ALA 12 5.074 9.933 3.737 78 2HB ALA 12 2HB ALA 12 4.312 8.481 4.412 79 3HB ALA 12 3HB ALA 12 5.791 8.360 3.415 80 H ALA 13 H ALA 13 3.763 9.294 6.396 81 HA ALA 13 HA ALA 13 3.360 11.432 8.072 82 1HB ALA 13 1HB ALA 13 2.870 8.520 8.911 83 2HB ALA 13 2HB ALA 13 1.858 9.469 7.791 84 3HB ALA 13 3HB ALA 13 1.967 9.946 9.504 85 H GLU 14 H GLU 14 5.714 9.259 8.929 86 HA GLU 14 HA GLU 14 6.546 10.495 11.623 87 1HB GLU 14 2HB GLU 14 6.788 8.036 11.338 88 2HB GLU 14 1HB GLU 14 7.715 8.245 9.882 89 1HG GLU 14 2HG GLU 14 9.322 9.625 11.821 90 2HG GLU 14 1HG GLU 14 8.640 8.301 12.741 91 H ALA 15 H ALA 15 8.539 9.904 8.684 92 HA ALA 15 HA ALA 15 9.835 12.670 9.002 93 1HB ALA 15 1HB ALA 15 11.642 11.743 7.588 94 2HB ALA 15 2HB ALA 15 11.264 10.631 8.923 95 3HB ALA 15 3HB ALA 15 10.685 10.271 7.267 96 H GLY 16 H GLY 16 8.006 11.096 6.497 97 1HA GLY 16 2HA GLY 16 8.089 13.338 4.425 98 2HA GLY 16 1HA GLY 16 7.407 11.709 4.225 99 H CYS 17 H CYS 17 5.374 12.015 3.831 100 HA CYS 17 HA CYS 17 3.705 12.385 6.195 101 1HB CYS 17 2HB CYS 17 3.437 14.745 5.873 102 2HB CYS 17 1HB CYS 17 3.873 14.707 4.174 103 1HN NH2 18 1HN NH2 18 3.512 12.653 2.653 104 2HN NH2 18 2HN NH2 18 2.429 11.267 2.399 105 1H ACE 0 1H ACE 0 -12.105 0.820 -6.575 106 2H ACE 0 2H ACE 0 -11.923 -0.717 -5.701 107 3H ACE 0 3H ACE 0 -11.232 -0.526 -7.349 108 H CYS 1 H CYS 1 -9.610 -1.367 -5.637 109 HA CYS 1 HA CYS 1 -8.133 0.660 -3.848 110 1HB CYS 1 1HB CYS 1 -8.199 -1.813 -3.305 111 2HB CYS 1 2HB CYS 1 -7.194 -2.179 -4.722 112 H GLY 2 H GLY 2 -7.773 0.135 -7.306 113 1HA GLY 2 2HA GLY 2 -5.019 1.450 -7.396 114 2HA GLY 2 1HA GLY 2 -5.936 0.935 -8.791 115 H ALA 3 H ALA 3 -8.391 2.297 -8.430 116 HA ALA 3 HA ALA 3 -7.622 5.112 -9.089 117 1HB ALA 3 1HB ALA 3 -9.353 3.856 -10.348 118 2HB ALA 3 2HB ALA 3 -10.036 5.318 -9.589 119 3HB ALA 3 3HB ALA 3 -10.356 3.717 -8.861 120 H GLU 4 H GLU 4 -9.491 3.701 -6.259 121 HA GLU 4 HA GLU 4 -9.660 6.284 -4.929 122 1HB GLU 4 1HB GLU 4 -10.878 3.946 -4.422 123 2HB GLU 4 2HB GLU 4 -9.540 3.712 -3.316 124 1HG GLU 4 1HG GLU 4 -11.494 4.704 -2.125 125 2HG GLU 4 2HG GLU 4 -10.208 5.895 -2.131 126 H ALA 5 H ALA 5 -7.099 3.983 -4.880 127 HA ALA 5 HA ALA 5 -5.098 5.495 -3.102 128 1HB ALA 5 1HB ALA 5 -4.573 3.138 -3.953 129 2HB ALA 5 2HB ALA 5 -4.677 3.726 -5.637 130 3HB ALA 5 3HB ALA 5 -3.383 4.312 -4.621 131 H ALA 6 H ALA 6 -5.750 5.515 -6.755 132 HA ALA 6 HA ALA 6 -3.684 7.259 -7.338 133 1HB ALA 6 1HB ALA 6 -4.942 5.998 -8.981 134 2HB ALA 6 2HB ALA 6 -6.412 6.996 -8.697 135 3HB ALA 6 3HB ALA 6 -4.963 7.738 -9.431 136 H LYS 7 H LYS 7 -7.136 8.009 -6.810 137 HA LYS 7 HA LYS 7 -7.266 10.933 -6.766 138 1HB LYS 7 2HB LYS 7 -9.188 9.119 -6.736 139 2HB LYS 7 1HB LYS 7 -8.858 8.923 -5.032 140 1HG LYS 7 2HG LYS 7 -9.291 11.637 -5.001 141 2HG LYS 7 1HG LYS 7 -10.117 11.316 -6.505 142 1HD LYS 7 1HD LYS 7 -10.692 10.226 -3.682 143 2HD LYS 7 2HD LYS 7 -11.718 11.301 -4.588 144 1HE LYS 7 1HE LYS 7 -11.200 8.289 -5.148 145 2HE LYS 7 2HE LYS 7 -12.591 8.938 -4.335 146 1HZ LYS 7 1HZ LYS 7 -13.254 10.109 -6.416 147 2HZ LYS 7 2HZ LYS 7 -11.917 9.538 -7.208 148 3HZ LYS 7 3HZ LYS 7 -13.076 8.487 -6.675 149 H ALA 8 H ALA 8 -6.753 8.759 -3.854 150 HA ALA 8 HA ALA 8 -6.090 10.767 -1.867 151 1HB ALA 8 1HB ALA 8 -4.761 8.060 -2.361 152 2HB ALA 8 2HB ALA 8 -6.290 8.349 -1.461 153 3HB ALA 8 3HB ALA 8 -4.735 9.040 -0.882 154 H HIS 9 H HIS 9 -4.074 9.428 -4.501 155 HA HIS 9 HA HIS 9 -1.394 10.412 -3.455 156 1HB HIS 9 2HB HIS 9 -2.351 8.906 -5.937 157 2HB HIS 9 1HB HIS 9 -0.682 9.350 -5.658 158 HD1 HIS 9 HD1 HIS 9 -1.014 6.362 -5.954 159 HD2 HIS 9 HD2 HIS 9 -1.677 8.406 -2.231 160 HE1 HIS 9 HE1 HIS 9 -0.996 4.603 -4.048 161 H ALA 10 H ALA 10 -3.266 11.277 -6.482 162 HA ALA 10 HA ALA 10 -2.362 13.887 -6.884 163 1HB ALA 10 1HB ALA 10 -5.266 12.738 -6.947 164 2HB ALA 10 2HB ALA 10 -4.725 14.161 -7.849 165 3HB ALA 10 3HB ALA 10 -4.073 12.553 -8.255 166 H LYS 11 H LYS 11 -4.808 13.007 -4.446 167 HA LYS 11 HA LYS 11 -5.558 15.718 -3.520 168 1HB LYS 11 2HB LYS 11 -6.917 13.797 -2.950 169 2HB LYS 11 1HB LYS 11 -5.590 13.013 -2.111 170 1HG LYS 11 2HG LYS 11 -7.196 13.894 -0.470 171 2HG LYS 11 1HG LYS 11 -5.612 14.630 -0.287 172 1HD LYS 11 1HD LYS 11 -6.621 16.568 -1.877 173 2HD LYS 11 2HD LYS 11 -8.175 15.947 -1.453 174 1HE LYS 11 1HE LYS 11 -5.913 17.010 0.416 175 2HE LYS 11 2HE LYS 11 -7.281 17.946 -0.146 176 1HZ LYS 11 1HZ LYS 11 -7.524 15.433 1.546 177 2HZ LYS 11 2HZ LYS 11 -8.807 16.300 1.011 178 3HZ LYS 11 3HZ LYS 11 -7.774 16.955 2.125 179 H ALA 12 H ALA 12 -3.162 13.524 -2.167 180 HA ALA 12 HA ALA 12 -1.787 15.398 -0.441 181 1HB ALA 12 1HB ALA 12 0.137 13.691 -0.633 182 2HB ALA 12 2HB ALA 12 -1.440 12.949 -0.290 183 3HB ALA 12 3HB ALA 12 -0.752 12.879 -1.937 184 H ALA 13 H ALA 13 -0.371 14.444 -3.666 185 HA ALA 13 HA ALA 13 1.309 16.731 -4.147 186 1HB ALA 13 1HB ALA 13 1.051 15.944 -6.534 187 2HB ALA 13 2HB ALA 13 1.228 14.558 -5.436 188 3HB ALA 13 3HB ALA 13 -0.378 14.994 -6.077 189 H GLU 14 H GLU 14 -1.965 17.009 -3.814 190 HA GLU 14 HA GLU 14 -2.333 19.531 -5.586 191 1HB GLU 14 2HB GLU 14 -4.198 18.213 -5.861 192 2HB GLU 14 1HB GLU 14 -4.203 17.565 -4.260 193 1HG GLU 14 2HG GLU 14 -4.917 20.440 -4.054 194 2HG GLU 14 1HG GLU 14 -5.902 19.654 -5.267 195 H ALA 15 H ALA 15 -3.138 18.704 -2.201 196 HA ALA 15 HA ALA 15 -2.011 21.398 -1.199 197 1HB ALA 15 1HB ALA 15 -3.020 20.560 0.904 198 2HB ALA 15 2HB ALA 15 -4.202 20.456 -0.450 199 3HB ALA 15 3HB ALA 15 -3.366 18.978 0.145 200 H GLY 16 H GLY 16 -0.417 19.324 -2.139 201 1HA GLY 16 1HA GLY 16 1.550 18.115 -2.162 202 2HA GLY 16 2HA GLY 16 2.379 19.487 -1.565 203 H CYS 17 HN CYS 17 0.442 17.254 -0.772 204 HA CYS 17 HA CYS 17 -0.088 15.552 0.713 205 1HB CYS 17 2HB CYS 17 2.294 14.731 0.476 206 2HB CYS 17 1HB CYS 17 2.788 15.700 1.870 207 1HN NH2 18 1HN NH2 18 1.660 18.049 2.681 208 2HN NH2 18 2HN NH2 18 0.268 18.136 3.874 209 HA PC3 20 HA PC3 20 -4.334 7.786 1.107 210 HB PC3 20 HB PC3 20 1.926 9.002 0.250 211 HC PC3 20 HC PC3 20 2.758 3.152 -2.064 212 HD PC3 20 HD PC3 20 -3.507 1.967 -1.551 213 1H8 PC3 20 1H8 PC3 20 -0.383 11.656 1.698 214 2H8 PC3 20 2H8 PC3 20 1.005 10.615 2.022 215 3H8 PC3 20 3H8 PC3 20 0.731 11.239 0.382 216 1H9 PC3 20 1H9 PC3 20 -6.469 6.994 0.675 217 2H9 PC3 20 2H9 PC3 20 -7.306 5.473 0.326 218 3H9 PC3 20 3H9 PC3 20 -6.486 5.699 1.887 219 1H10 PC3 20 1H10 PC3 20 -2.390 -0.154 -1.931 220 2H10 PC3 20 2H10 PC3 20 -2.246 0.338 -3.640 221 3H10 PC3 20 3H10 PC3 20 -0.980 -0.653 -2.879 222 1H11 PC3 20 1H11 PC3 20 5.298 4.456 -0.871 223 2H11 PC3 20 2H11 PC3 20 5.419 5.658 -2.176 224 3H11 PC3 20 3H11 PC3 20 4.541 4.140 -2.461 225 1H12 PC3 20 1H12 PC3 20 -2.938 11.270 0.495 226 2H12 PC3 20 2H12 PC3 20 -2.494 11.190 2.174 227 1H22 PC3 20 1H22 PC3 20 -5.064 9.886 1.104 228 2H22 PC3 20 2H22 PC3 20 -4.912 11.491 1.770 229 1H14 PC3 20 1H14 PC3 20 -6.722 3.095 0.525 230 2H14 PC3 20 2H14 PC3 20 -6.750 3.114 -1.211 231 1H15 PC3 20 1H15 PC3 20 -6.797 0.848 -0.271 232 2H15 PC3 20 2H15 PC3 20 -5.408 1.012 -1.286 233 1H16 PC3 20 1H16 PC3 20 0.755 0.489 -4.259 234 2H16 PC3 20 2H16 PC3 20 1.957 0.305 -3.014 235 1H17 PC3 20 1H17 PC3 20 2.787 1.202 -5.235 236 2H17 PC3 20 2H17 PC3 20 3.276 2.182 -3.901 237 1H18 PC3 20 1H18 PC3 20 4.676 8.406 -1.426 238 2H18 PC3 20 2H18 PC3 20 5.206 7.562 0.017 239 2H19 PC3 20 2H19 PC3 20 2.855 9.573 -0.067 240 1H19 PC3 20 1H19 PC3 20 3.429 8.742 1.386 Start of MODEL 2 1 1H ACE 0 1H ACE 0 -7.027 -5.641 1.550 2 2H ACE 0 2H ACE 0 -5.478 -5.374 0.710 3 3H ACE 0 3H ACE 0 -7.024 -5.282 -0.196 4 H CYS 1 H CYS 1 -6.211 -1.677 0.762 5 HA CYS 1 HA CYS 1 -5.453 -3.803 -1.439 6 1HB CYS 1 2HB CYS 1 -4.992 -0.746 -1.301 7 2HB CYS 1 1HB CYS 1 -4.812 -1.786 -2.708 8 H GLY 2 H GLY 2 -3.662 -2.832 1.457 9 1HA GLY 2 2HA GLY 2 -1.089 -3.536 0.377 10 2HA GLY 2 1HA GLY 2 -1.244 -1.802 0.198 11 H ALA 3 H ALA 3 -1.020 -4.373 2.693 12 HA ALA 3 HA ALA 3 -0.643 -2.500 4.933 13 1HB ALA 3 1HB ALA 3 0.299 -5.398 4.557 14 2HB ALA 3 2HB ALA 3 0.203 -4.486 6.096 15 3HB ALA 3 3HB ALA 3 -1.293 -4.859 5.206 16 H GLU 4 H GLU 4 1.813 -3.875 2.631 17 HA GLU 4 HA GLU 4 4.109 -2.471 3.786 18 1HB GLU 4 2HB GLU 4 3.450 -3.322 0.992 19 2HB GLU 4 1HB GLU 4 4.923 -2.424 1.413 20 1HG GLU 4 1HG GLU 4 4.261 -5.226 2.492 21 2HG GLU 4 2HG GLU 4 5.464 -4.859 1.277 22 H ALA 5 H ALA 5 1.694 -1.377 1.502 23 HA ALA 5 HA ALA 5 2.527 1.530 1.101 24 1HB ALA 5 1HB ALA 5 -0.315 0.301 1.229 25 2HB ALA 5 2HB ALA 5 0.699 0.331 -0.237 26 3HB ALA 5 3HB ALA 5 0.157 1.852 0.545 27 H ALA 6 H ALA 6 0.281 -0.006 3.585 28 HA ALA 6 HA ALA 6 -0.167 2.382 5.281 29 1HB ALA 6 1HB ALA 6 -1.343 0.166 5.341 30 2HB ALA 6 2HB ALA 6 0.147 -0.573 6.009 31 3HB ALA 6 3HB ALA 6 -0.691 0.677 6.944 32 H LYS 7 H LYS 7 2.465 -0.176 5.547 33 HA LYS 7 HA LYS 7 3.955 1.040 7.817 34 1HB LYS 7 2HB LYS 7 4.014 -1.352 6.921 35 2HB LYS 7 1HB LYS 7 4.575 -0.783 5.375 36 1HG LYS 7 1HG LYS 7 6.802 -0.091 6.578 37 2HG LYS 7 2HG LYS 7 6.198 -0.997 7.976 38 1HD LYS 7 1HD LYS 7 5.740 -3.016 6.385 39 2HD LYS 7 2HD LYS 7 6.432 -2.071 5.085 40 1HE LYS 7 1HE LYS 7 8.697 -2.059 6.360 41 2HE LYS 7 2HE LYS 7 7.949 -3.124 7.575 42 1HZ LYS 7 1HZ LYS 7 7.263 -4.606 5.562 43 2HZ LYS 7 2HZ LYS 7 7.979 -3.728 4.575 44 3HZ LYS 7 3HZ LYS 7 8.929 -4.559 5.657 45 H ALA 8 H ALA 8 4.331 1.469 4.303 46 HA ALA 8 HA ALA 8 6.335 3.595 4.202 47 1HB ALA 8 1HB ALA 8 5.621 3.933 2.102 48 2HB ALA 8 2HB ALA 8 5.476 2.172 2.331 49 3HB ALA 8 3HB ALA 8 4.018 3.230 2.356 50 H HIS 9 H HIS 9 2.700 3.805 4.286 51 HA HIS 9 HA HIS 9 2.448 6.715 4.503 52 1HB HIS 9 1HB HIS 9 0.704 4.443 5.517 53 2HB HIS 9 2HB HIS 9 0.179 6.110 5.384 54 HD1 HIS 9 HD1 HIS 9 -1.069 3.424 4.074 55 HD2 HIS 9 HD2 HIS 9 1.395 6.274 2.025 56 HE1 HIS 9 HE1 HIS 9 -1.740 3.447 1.556 57 H ALA 10 H ALA 10 2.117 4.628 7.645 58 HA ALA 10 HA ALA 10 2.905 6.451 9.436 59 1HB ALA 10 1HB ALA 10 3.936 4.392 10.580 60 2HB ALA 10 2HB ALA 10 4.000 3.551 9.023 61 3HB ALA 10 3HB ALA 10 2.429 3.956 9.746 62 H LYS 11 H LYS 11 5.332 4.917 7.367 63 HA LYS 11 HA LYS 11 7.793 6.160 8.530 64 1HB LYS 11 1HB LYS 11 7.775 4.110 7.103 65 2HB LYS 11 2HB LYS 11 7.003 4.990 5.812 66 1HG LYS 11 2HG LYS 11 9.279 6.437 5.780 67 2HG LYS 11 1HG LYS 11 9.959 5.032 6.565 68 1HD LYS 11 1HD LYS 11 8.376 5.140 3.895 69 2HD LYS 11 2HD LYS 11 10.103 5.075 3.966 70 1HE LYS 11 1HE LYS 11 8.250 2.782 5.027 71 2HE LYS 11 2HE LYS 11 8.804 2.874 3.360 72 1HZ LYS 11 1HZ LYS 11 10.421 1.527 4.724 73 2HZ LYS 11 2HZ LYS 11 10.662 2.806 5.749 74 3HZ LYS 11 3HZ LYS 11 11.169 2.896 4.202 75 H ALA 12 H ALA 12 5.909 7.167 5.679 76 HA ALA 12 HA ALA 12 7.168 9.824 5.379 77 1HB ALA 12 1HB ALA 12 5.229 10.231 3.815 78 2HB ALA 12 2HB ALA 12 4.487 8.697 4.335 79 3HB ALA 12 3HB ALA 12 6.048 8.690 3.477 80 H ALA 13 H ALA 13 3.775 9.463 6.307 81 HA ALA 13 HA ALA 13 3.036 11.696 7.789 82 1HB ALA 13 1HB ALA 13 2.685 8.802 8.724 83 2HB ALA 13 2HB ALA 13 1.633 10.177 9.144 84 3HB ALA 13 3HB ALA 13 1.715 9.609 7.460 85 H GLU 14 H GLU 14 5.349 9.558 9.123 86 HA GLU 14 HA GLU 14 5.709 11.067 11.770 87 1HB GLU 14 2HB GLU 14 5.670 8.479 11.672 88 2HB GLU 14 1HB GLU 14 7.152 8.541 10.760 89 1HG GLU 14 2HG GLU 14 8.000 8.180 12.916 90 2HG GLU 14 1HG GLU 14 8.090 9.934 12.918 91 H ALA 15 H ALA 15 8.145 9.863 9.329 92 HA ALA 15 HA ALA 15 9.881 12.307 9.856 93 1HB ALA 15 1HB ALA 15 11.567 11.107 8.466 94 2HB ALA 15 2HB ALA 15 10.905 10.043 9.725 95 3HB ALA 15 3HB ALA 15 10.365 9.864 8.032 96 H GLY 16 H GLY 16 8.040 11.191 7.161 97 1HA GLY 16 2HA GLY 16 8.598 13.423 5.166 98 2HA GLY 16 1HA GLY 16 7.545 12.014 4.981 99 H CYS 17 H CYS 17 5.628 12.749 4.662 100 HA CYS 17 HA CYS 17 4.040 13.362 6.948 101 1HB CYS 17 2HB CYS 17 3.269 12.233 4.735 102 2HB CYS 17 1HB CYS 17 2.288 13.660 4.828 103 1HN NH2 18 1HN NH2 18 2.643 15.026 7.471 104 2HN NH2 18 2HN NH2 18 2.841 16.725 6.990 105 1H ACE 0 1H ACE 0 -2.847 -2.881 -5.226 106 2H ACE 0 2H ACE 0 -2.978 -4.610 -5.639 107 3H ACE 0 3H ACE 0 -3.748 -3.991 -4.149 108 H CYS 1 H CYS 1 -4.949 -1.923 -4.824 109 HA CYS 1 HA CYS 1 -7.060 -2.622 -7.022 110 1HB CYS 1 1HB CYS 1 -8.631 -1.235 -5.733 111 2HB CYS 1 2HB CYS 1 -7.967 -2.556 -4.769 112 H GLY 2 H GLY 2 -4.978 0.277 -6.128 113 1HA GLY 2 2HA GLY 2 -4.012 1.627 -7.747 114 2HA GLY 2 1HA GLY 2 -5.097 1.068 -8.990 115 H ALA 3 H ALA 3 -7.495 1.817 -7.598 116 HA ALA 3 HA ALA 3 -7.513 4.689 -8.629 117 1HB ALA 3 1HB ALA 3 -9.785 2.695 -7.969 118 2HB ALA 3 2HB ALA 3 -9.972 4.255 -8.821 119 3HB ALA 3 3HB ALA 3 -9.024 2.938 -9.572 120 H GLU 4 H GLU 4 -9.100 3.242 -5.576 121 HA GLU 4 HA GLU 4 -9.309 5.824 -4.353 122 1HB GLU 4 2HB GLU 4 -9.050 3.063 -3.091 123 2HB GLU 4 1HB GLU 4 -9.359 4.519 -2.165 124 1HG GLU 4 1HG GLU 4 -11.253 3.284 -4.267 125 2HG GLU 4 2HG GLU 4 -11.501 3.369 -2.535 126 H ALA 5 H ALA 5 -6.576 3.846 -4.593 127 HA ALA 5 HA ALA 5 -4.522 5.464 -2.979 128 1HB ALA 5 1HB ALA 5 -4.297 3.770 -5.600 129 2HB ALA 5 2HB ALA 5 -2.926 4.399 -4.747 130 3HB ALA 5 3HB ALA 5 -3.959 3.136 -3.984 131 H ALA 6 H ALA 6 -5.466 5.446 -6.583 132 HA ALA 6 HA ALA 6 -3.719 7.440 -7.280 133 1HB ALA 6 1HB ALA 6 -5.298 7.762 -9.263 134 2HB ALA 6 2HB ALA 6 -4.891 6.064 -8.870 135 3HB ALA 6 3HB ALA 6 -6.483 6.746 -8.408 136 H LYS 7 H LYS 7 -7.204 7.809 -6.585 137 HA LYS 7 HA LYS 7 -7.779 10.647 -6.454 138 1HB LYS 7 1HB LYS 7 -9.474 8.816 -6.361 139 2HB LYS 7 2HB LYS 7 -8.651 8.042 -5.042 140 1HG LYS 7 2HG LYS 7 -9.417 10.171 -3.585 141 2HG LYS 7 1HG LYS 7 -10.616 10.368 -4.856 142 1HD LYS 7 1HD LYS 7 -11.314 7.908 -4.527 143 2HD LYS 7 2HD LYS 7 -10.011 7.688 -3.413 144 1HE LYS 7 1HE LYS 7 -11.528 7.863 -1.830 145 2HE LYS 7 2HE LYS 7 -11.162 9.575 -1.900 146 1HZ LYS 7 1HZ LYS 7 -13.667 9.096 -2.144 147 2HZ LYS 7 2HZ LYS 7 -13.110 9.714 -3.595 148 3HZ LYS 7 3HZ LYS 7 -13.318 8.110 -3.406 149 H ALA 8 H ALA 8 -6.806 8.645 -3.567 150 HA ALA 8 HA ALA 8 -6.255 10.766 -1.667 151 1HB ALA 8 1HB ALA 8 -6.216 8.357 -1.201 152 2HB ALA 8 2HB ALA 8 -4.711 8.182 -2.179 153 3HB ALA 8 3HB ALA 8 -4.715 9.206 -0.719 154 H HIS 9 H HIS 9 -4.239 9.562 -4.385 155 HA HIS 9 HA HIS 9 -1.641 10.860 -3.488 156 1HB HIS 9 2HB HIS 9 -2.531 9.246 -5.913 157 2HB HIS 9 1HB HIS 9 -0.915 9.882 -5.713 158 HD1 HIS 9 HD1 HIS 9 -1.216 6.860 -6.036 159 HD2 HIS 9 HD2 HIS 9 -1.698 8.800 -2.223 160 HE1 HIS 9 HE1 HIS 9 -0.776 5.101 -4.146 161 H ALA 10 H ALA 10 -3.822 11.483 -6.368 162 HA ALA 10 HA ALA 10 -3.160 14.128 -6.923 163 1HB ALA 10 1HB ALA 10 -5.955 12.731 -6.671 164 2HB ALA 10 2HB ALA 10 -5.632 14.141 -7.687 165 3HB ALA 10 3HB ALA 10 -4.878 12.570 -8.074 166 H LYS 11 H LYS 11 -5.251 13.174 -4.207 167 HA LYS 11 HA LYS 11 -6.024 15.945 -3.293 168 1HB LYS 11 1HB LYS 11 -7.310 14.072 -2.509 169 2HB LYS 11 2HB LYS 11 -5.903 13.225 -1.910 170 1HG LYS 11 2HG LYS 11 -7.103 14.019 0.010 171 2HG LYS 11 1HG LYS 11 -5.572 14.836 -0.067 172 1HD LYS 11 2HD LYS 11 -7.455 16.587 -1.495 173 2HD LYS 11 1HD LYS 11 -8.352 15.918 -0.174 174 1HE LYS 11 2HE LYS 11 -7.481 17.835 0.847 175 2HE LYS 11 1HE LYS 11 -6.292 16.650 1.397 176 1HZ LYS 11 1HZ LYS 11 -6.020 18.488 -1.022 177 2HZ LYS 11 2HZ LYS 11 -5.162 18.697 0.313 178 3HZ LYS 11 3HZ LYS 11 -4.898 17.417 -0.703 179 H ALA 12 H ALA 12 -3.550 13.796 -2.031 180 HA ALA 12 HA ALA 12 -1.958 15.589 -0.498 181 1HB ALA 12 1HB ALA 12 -0.132 13.800 -0.966 182 2HB ALA 12 2HB ALA 12 -1.223 13.070 -2.156 183 3HB ALA 12 3HB ALA 12 -1.702 13.171 -0.436 184 H ALA 13 H ALA 13 -0.535 14.649 -3.665 185 HA ALA 13 HA ALA 13 0.765 16.912 -4.469 186 1HB ALA 13 1HB ALA 13 0.615 14.644 -5.635 187 2HB ALA 13 2HB ALA 13 -1.018 15.062 -6.214 188 3HB ALA 13 3HB ALA 13 0.388 15.973 -6.798 189 H GLU 14 H GLU 14 -2.569 17.078 -4.101 190 HA GLU 14 HA GLU 14 -3.044 19.486 -5.955 191 1HB GLU 14 2HB GLU 14 -5.031 18.504 -5.760 192 2HB GLU 14 1HB GLU 14 -4.813 17.875 -4.172 193 1HG GLU 14 2HG GLU 14 -5.206 20.909 -4.281 194 2HG GLU 14 1HG GLU 14 -6.573 19.917 -4.757 195 H ALA 15 H ALA 15 -2.645 18.925 -2.460 196 HA ALA 15 HA ALA 15 -1.228 21.685 -2.286 197 1HB ALA 15 1HB ALA 15 -2.757 21.056 -0.410 198 2HB ALA 15 2HB ALA 15 -1.086 21.190 0.173 199 3HB ALA 15 3HB ALA 15 -1.814 19.580 -0.080 200 H GLY 16 H GLY 16 0.234 18.925 -0.945 201 1HA GLY 16 2HA GLY 16 2.301 18.458 -2.778 202 2HA GLY 16 1HA GLY 16 3.081 18.928 -1.239 203 H CYS 17 HN CYS 17 1.669 18.007 0.601 204 HA CYS 17 HA CYS 17 0.040 15.733 0.001 205 1HB CYS 17 1HB CYS 17 1.226 14.054 1.518 206 2HB CYS 17 2HB CYS 17 2.349 14.589 0.256 207 1HN NH2 18 1HN NH2 18 -1.324 15.261 2.220 208 2HN NH2 18 2HN NH2 18 -1.454 16.777 3.153 209 HA PC3 20 HA PC3 20 0.831 9.930 0.626 210 HB PC3 20 HB PC3 20 -4.856 6.969 0.875 211 HC PC3 20 HC PC3 20 -2.259 1.757 -1.475 212 HD PC3 20 HD PC3 20 3.220 4.920 -2.612 213 1H8 PC3 20 1H8 PC3 20 -5.265 8.937 1.770 214 2H8 PC3 20 2H8 PC3 20 -4.237 9.593 3.055 215 3H8 PC3 20 3H8 PC3 20 -4.578 10.571 1.627 216 1H9 PC3 20 1H9 PC3 20 3.343 10.635 -0.896 217 2H9 PC3 20 2H9 PC3 20 4.597 9.594 -0.184 218 3H9 PC3 20 3H9 PC3 20 3.205 10.084 0.789 219 1H10 PC3 20 1H10 PC3 20 2.426 1.672 -4.476 220 2H10 PC3 20 2H10 PC3 20 3.309 1.625 -2.935 221 3H10 PC3 20 3H10 PC3 20 3.362 3.076 -3.963 222 1H11 PC3 20 1H11 PC3 20 -5.873 2.261 -1.716 223 2H11 PC3 20 2H11 PC3 20 -4.304 1.441 -1.843 224 3H11 PC3 20 3H11 PC3 20 -5.181 1.479 -0.280 225 1H12 PC3 20 1H12 PC3 20 -2.473 11.692 1.141 226 2H12 PC3 20 2H12 PC3 20 -0.764 11.518 0.803 227 1H22 PC3 20 1H22 PC3 20 -2.046 11.173 3.601 228 2H22 PC3 20 2H22 PC3 20 -0.314 11.016 3.264 229 1H14 PC3 20 1H14 PC3 20 4.988 6.342 -2.329 230 2H14 PC3 20 2H14 PC3 20 5.418 7.900 -1.644 231 1H15 PC3 20 1H15 PC3 20 5.293 7.022 0.678 232 2H15 PC3 20 2H15 PC3 20 6.227 5.869 -0.259 233 1H16 PC3 20 1H16 PC3 20 0.184 0.911 -4.534 234 2H16 PC3 20 2H16 PC3 20 0.239 -0.032 -3.082 235 1H17 PC3 20 1H17 PC3 20 -2.079 -0.376 -3.138 236 2H17 PC3 20 2H17 PC3 20 -2.412 1.341 -3.326 237 1H18 PC3 20 1H18 PC3 20 -6.795 3.833 0.289 238 2H18 PC3 20 2H18 PC3 20 -6.708 5.555 -0.134 239 2H19 PC3 20 2H19 PC3 20 -5.421 4.225 2.368 240 1H19 PC3 20 1H19 PC3 20 -5.224 5.936 1.942 Start of MODEL 3 1 1H ACE 0 1H ACE 0 0.555 -4.947 -0.468 2 2H ACE 0 2H ACE 0 0.371 -4.793 -2.252 3 3H ACE 0 3H ACE 0 1.584 -3.824 -1.381 4 H CYS 1 H CYS 1 -1.802 -4.539 -1.064 5 HA CYS 1 HA CYS 1 -2.527 -1.468 -0.940 6 1HB CYS 1 2HB CYS 1 -3.698 -2.918 -2.626 7 2HB CYS 1 1HB CYS 1 -4.336 -3.960 -1.338 8 H GLY 2 H GLY 2 -2.231 -3.970 1.537 9 1HA GLY 2 1HA GLY 2 -4.094 -2.294 3.347 10 2HA GLY 2 2HA GLY 2 -3.820 -3.992 3.586 11 H ALA 3 H ALA 3 -1.404 -4.600 4.230 12 HA ALA 3 HA ALA 3 -0.705 -2.666 6.428 13 1HB ALA 3 1HB ALA 3 0.487 -4.601 7.332 14 2HB ALA 3 2HB ALA 3 0.166 -5.548 5.848 15 3HB ALA 3 3HB ALA 3 -1.197 -5.027 6.910 16 H GLU 4 H GLU 4 1.315 -4.257 3.747 17 HA GLU 4 HA GLU 4 3.593 -2.551 4.238 18 1HB GLU 4 2HB GLU 4 2.640 -3.898 1.775 19 2HB GLU 4 1HB GLU 4 4.122 -2.917 1.890 20 1HG GLU 4 1HG GLU 4 3.623 -5.501 3.521 21 2HG GLU 4 2HG GLU 4 4.744 -5.327 2.180 22 H ALA 5 H ALA 5 0.703 -1.887 2.427 23 HA ALA 5 HA ALA 5 1.278 0.961 1.445 24 1HB ALA 5 1HB ALA 5 -0.719 -0.413 0.648 25 2HB ALA 5 2HB ALA 5 -1.369 -0.456 2.304 26 3HB ALA 5 3HB ALA 5 -1.278 1.077 1.447 27 H ALA 6 H ALA 6 -0.420 -0.277 4.495 28 HA ALA 6 HA ALA 6 -0.592 2.289 5.920 29 1HB ALA 6 1HB ALA 6 -0.705 0.766 7.870 30 2HB ALA 6 2HB ALA 6 -0.096 -0.585 6.897 31 3HB ALA 6 3HB ALA 6 -1.693 0.130 6.507 32 H LYS 7 H LYS 7 2.083 -0.262 5.984 33 HA LYS 7 HA LYS 7 3.944 1.173 7.725 34 1HB LYS 7 1HB LYS 7 4.076 -1.267 7.088 35 2HB LYS 7 2HB LYS 7 4.365 -0.845 5.422 36 1HG LYS 7 1HG LYS 7 6.406 -1.594 6.401 37 2HG LYS 7 2HG LYS 7 6.584 0.078 5.897 38 1HD LYS 7 1HD LYS 7 6.219 0.872 8.285 39 2HD LYS 7 2HD LYS 7 6.018 -0.777 8.839 40 1HE LYS 7 2HE LYS 7 8.590 0.406 7.527 41 2HE LYS 7 1HE LYS 7 8.335 0.254 9.268 42 1HZ LYS 7 1HZ LYS 7 8.280 -2.098 7.346 43 2HZ LYS 7 2HZ LYS 7 9.536 -1.796 8.365 44 3HZ LYS 7 3HZ LYS 7 8.054 -2.240 8.941 45 H ALA 8 H ALA 8 3.802 1.287 4.124 46 HA ALA 8 HA ALA 8 5.626 3.502 3.650 47 1HB ALA 8 1HB ALA 8 4.381 3.850 1.642 48 2HB ALA 8 2HB ALA 8 4.658 2.096 1.950 49 3HB ALA 8 3HB ALA 8 3.041 2.823 2.235 50 H HIS 9 H HIS 9 2.055 3.618 4.407 51 HA HIS 9 HA HIS 9 1.783 6.596 4.560 52 1HB HIS 9 1HB HIS 9 0.195 4.295 5.764 53 2HB HIS 9 2HB HIS 9 -0.377 5.937 5.629 54 HD1 HIS 9 HD1 HIS 9 -1.891 3.299 4.411 55 HD2 HIS 9 HD2 HIS 9 0.618 6.025 2.206 56 HE1 HIS 9 HE1 HIS 9 -2.466 3.135 1.881 57 H ALA 10 H ALA 10 1.903 4.664 7.768 58 HA ALA 10 HA ALA 10 2.987 6.488 9.278 59 1HB ALA 10 1HB ALA 10 4.146 4.507 10.411 60 2HB ALA 10 2HB ALA 10 4.006 3.566 8.914 61 3HB ALA 10 3HB ALA 10 2.538 4.034 9.806 62 H LYS 11 H LYS 11 5.084 4.853 6.949 63 HA LYS 11 HA LYS 11 7.694 6.102 7.791 64 1HB LYS 11 2HB LYS 11 7.615 3.984 6.499 65 2HB LYS 11 1HB LYS 11 6.803 4.783 5.166 66 1HG LYS 11 2HG LYS 11 9.147 4.373 4.591 67 2HG LYS 11 1HG LYS 11 8.799 6.079 4.574 68 1HD LYS 11 1HD LYS 11 9.774 5.236 7.281 69 2HD LYS 11 2HD LYS 11 10.882 4.662 6.058 70 1HE LYS 11 1HE LYS 11 11.283 6.959 5.169 71 2HE LYS 11 2HE LYS 11 9.937 7.617 6.084 72 1HZ LYS 11 1HZ LYS 11 11.947 8.024 7.448 73 2HZ LYS 11 2HZ LYS 11 11.038 6.994 8.208 74 3HZ LYS 11 3HZ LYS 11 12.360 6.417 7.476 75 H ALA 12 H ALA 12 5.359 6.911 5.272 76 HA ALA 12 HA ALA 12 6.315 9.478 4.481 77 1HB ALA 12 1HB ALA 12 3.390 8.483 4.723 78 2HB ALA 12 2HB ALA 12 3.998 9.792 3.698 79 3HB ALA 12 3HB ALA 12 4.509 8.139 3.393 80 H ALA 13 H ALA 13 3.565 9.317 6.569 81 HA ALA 13 HA ALA 13 3.558 11.781 8.057 82 1HB ALA 13 1HB ALA 13 2.320 10.431 9.794 83 2HB ALA 13 2HB ALA 13 2.963 8.928 9.083 84 3HB ALA 13 3HB ALA 13 1.837 9.947 8.149 85 H GLU 14 H GLU 14 5.857 9.487 8.465 86 HA GLU 14 HA GLU 14 7.211 10.600 11.011 87 1HB GLU 14 1HB GLU 14 7.033 8.168 10.859 88 2HB GLU 14 2HB GLU 14 7.736 8.121 9.270 89 1HG GLU 14 1HG GLU 14 9.700 9.309 11.166 90 2HG GLU 14 2HG GLU 14 9.066 7.821 11.824 91 H ALA 15 H ALA 15 8.692 9.682 7.892 92 HA ALA 15 HA ALA 15 10.166 12.381 7.788 93 1HB ALA 15 1HB ALA 15 10.740 9.830 6.171 94 2HB ALA 15 2HB ALA 15 11.512 10.269 7.733 95 3HB ALA 15 3HB ALA 15 11.768 11.278 6.289 96 H GLY 16 H GLY 16 7.925 10.680 5.690 97 1HA GLY 16 1HA GLY 16 7.934 12.634 3.358 98 2HA GLY 16 2HA GLY 16 6.964 11.182 3.547 99 H CYS 17 H CYS 17 4.953 11.945 3.347 100 HA CYS 17 HA CYS 17 3.925 12.933 5.953 101 1HB CYS 17 2HB CYS 17 2.609 14.920 4.798 102 2HB CYS 17 1HB CYS 17 4.364 15.148 4.620 103 1HN NH2 18 1HN NH2 18 3.538 10.669 5.531 104 2HN NH2 18 2HN NH2 18 1.946 10.218 4.884 105 1H ACE 0 1H ACE 0 -11.594 0.418 -6.787 106 2H ACE 0 2H ACE 0 -10.654 -0.982 -7.362 107 3H ACE 0 3H ACE 0 -11.333 -0.962 -5.698 108 H CYS 1 H CYS 1 -8.922 -1.486 -5.687 109 HA CYS 1 HA CYS 1 -7.630 0.807 -4.082 110 1HB CYS 1 1HB CYS 1 -7.540 -1.708 -3.451 111 2HB CYS 1 2HB CYS 1 -6.291 -1.920 -4.700 112 H GLY 2 H GLY 2 -7.325 0.221 -7.488 113 1HA GLY 2 2HA GLY 2 -4.591 1.576 -7.688 114 2HA GLY 2 1HA GLY 2 -5.545 1.027 -9.043 115 H ALA 3 H ALA 3 -7.991 2.368 -8.697 116 HA ALA 3 HA ALA 3 -7.227 5.194 -9.389 117 1HB ALA 3 1HB ALA 3 -9.941 3.740 -9.302 118 2HB ALA 3 2HB ALA 3 -8.865 3.901 -10.733 119 3HB ALA 3 3HB ALA 3 -9.618 5.347 -10.010 120 H GLU 4 H GLU 4 -9.316 3.785 -6.652 121 HA GLU 4 HA GLU 4 -9.504 6.359 -5.321 122 1HB GLU 4 1HB GLU 4 -9.687 3.505 -4.251 123 2HB GLU 4 2HB GLU 4 -9.940 4.920 -3.243 124 1HG GLU 4 2HG GLU 4 -11.682 4.136 -5.668 125 2HG GLU 4 1HG GLU 4 -12.130 4.010 -3.978 126 H ALA 5 H ALA 5 -6.927 4.084 -5.263 127 HA ALA 5 HA ALA 5 -5.058 5.568 -3.323 128 1HB ALA 5 1HB ALA 5 -4.406 3.255 -4.143 129 2HB ALA 5 2HB ALA 5 -3.238 4.450 -4.805 130 3HB ALA 5 3HB ALA 5 -4.490 3.816 -5.838 131 H ALA 6 H ALA 6 -5.458 5.628 -7.020 132 HA ALA 6 HA ALA 6 -3.390 7.410 -7.437 133 1HB ALA 6 1HB ALA 6 -6.034 7.114 -8.968 134 2HB ALA 6 2HB ALA 6 -4.536 6.143 -9.173 135 3HB ALA 6 3HB ALA 6 -4.562 7.883 -9.616 136 H LYS 7 H LYS 7 -6.863 8.134 -7.169 137 HA LYS 7 HA LYS 7 -7.107 11.045 -7.058 138 1HB LYS 7 2HB LYS 7 -8.903 9.268 -7.380 139 2HB LYS 7 1HB LYS 7 -8.573 8.612 -5.788 140 1HG LYS 7 1HG LYS 7 -9.520 10.795 -4.770 141 2HG LYS 7 2HG LYS 7 -10.028 11.254 -6.405 142 1HD LYS 7 1HD LYS 7 -11.236 8.967 -6.606 143 2HD LYS 7 2HD LYS 7 -10.708 8.573 -4.982 144 1HE LYS 7 2HE LYS 7 -12.071 10.564 -4.074 145 2HE LYS 7 1HE LYS 7 -12.685 10.849 -5.721 146 1HZ LYS 7 1HZ LYS 7 -13.330 8.308 -5.676 147 2HZ LYS 7 2HZ LYS 7 -12.891 8.187 -4.229 148 3HZ LYS 7 3HZ LYS 7 -14.208 9.146 -4.527 149 H ALA 8 H ALA 8 -6.792 8.809 -4.161 150 HA ALA 8 HA ALA 8 -6.303 10.819 -2.103 151 1HB ALA 8 1HB ALA 8 -6.611 8.399 -1.747 152 2HB ALA 8 2HB ALA 8 -4.993 8.085 -2.468 153 3HB ALA 8 3HB ALA 8 -5.129 9.052 -0.971 154 H HIS 9 H HIS 9 -4.107 9.524 -4.598 155 HA HIS 9 HA HIS 9 -1.489 10.380 -3.295 156 1HB HIS 9 2HB HIS 9 -2.276 8.952 -5.868 157 2HB HIS 9 1HB HIS 9 -0.634 9.397 -5.477 158 HD1 HIS 9 HD1 HIS 9 -0.834 6.423 -5.842 159 HD2 HIS 9 HD2 HIS 9 -1.974 8.333 -2.160 160 HE1 HIS 9 HE1 HIS 9 -0.891 4.623 -3.967 161 H ALA 10 H ALA 10 -3.149 11.441 -6.407 162 HA ALA 10 HA ALA 10 -2.148 14.022 -6.664 163 1HB ALA 10 1HB ALA 10 -5.069 12.940 -6.926 164 2HB ALA 10 2HB ALA 10 -4.452 14.369 -7.762 165 3HB ALA 10 3HB ALA 10 -3.806 12.758 -8.160 166 H LYS 11 H LYS 11 -4.782 13.174 -4.422 167 HA LYS 11 HA LYS 11 -5.364 15.999 -3.525 168 1HB LYS 11 2HB LYS 11 -6.976 14.008 -3.351 169 2HB LYS 11 1HB LYS 11 -6.013 13.376 -2.037 170 1HG LYS 11 2HG LYS 11 -6.820 16.289 -1.629 171 2HG LYS 11 1HG LYS 11 -8.185 15.270 -1.946 172 1HD LYS 11 2HD LYS 11 -8.010 15.335 0.416 173 2HD LYS 11 1HD LYS 11 -7.500 13.709 -0.029 174 1HE LYS 11 1HE LYS 11 -5.055 14.435 0.202 175 2HE LYS 11 2HE LYS 11 -5.560 16.070 0.619 176 1HZ LYS 11 1HZ LYS 11 -5.112 14.510 2.615 177 2HZ LYS 11 2HZ LYS 11 -6.715 14.976 2.683 178 3HZ LYS 11 3HZ LYS 11 -6.140 13.501 2.169 179 H ALA 12 H ALA 12 -3.415 13.400 -2.170 180 HA ALA 12 HA ALA 12 -2.152 14.868 -0.016 181 1HB ALA 12 1HB ALA 12 -0.372 13.146 -0.129 182 2HB ALA 12 2HB ALA 12 -0.897 12.637 -1.754 183 3HB ALA 12 3HB ALA 12 -1.961 12.383 -0.366 184 H ALA 13 H ALA 13 -0.426 14.222 -3.023 185 HA ALA 13 HA ALA 13 1.492 16.292 -3.269 186 1HB ALA 13 1HB ALA 13 1.162 16.061 -5.739 187 2HB ALA 13 2HB ALA 13 1.032 14.481 -4.929 188 3HB ALA 13 3HB ALA 13 -0.442 15.330 -5.465 189 H GLU 14 H GLU 14 -1.796 16.952 -3.398 190 HA GLU 14 HA GLU 14 -1.539 19.986 -3.850 191 1HB GLU 14 1HB GLU 14 -3.288 18.951 -5.186 192 2HB GLU 14 2HB GLU 14 -3.877 17.980 -3.873 193 1HG GLU 14 1HG GLU 14 -4.243 20.807 -3.083 194 2HG GLU 14 2HG GLU 14 -4.822 20.601 -4.719 195 H ALA 15 H ALA 15 -3.863 18.583 -1.635 196 HA ALA 15 HA ALA 15 -4.411 18.852 0.735 197 1HB ALA 15 1HB ALA 15 -2.584 21.263 0.210 198 2HB ALA 15 2HB ALA 15 -3.890 21.110 1.431 199 3HB ALA 15 3HB ALA 15 -4.301 21.121 -0.325 200 H GLY 16 H GLY 16 -2.024 17.566 0.072 201 1HA GLY 16 1HA GLY 16 -0.797 16.793 2.809 202 2HA GLY 16 2HA GLY 16 -0.901 15.705 1.442 203 H CYS 17 HN CYS 17 1.057 15.302 0.851 204 HA CYS 17 HA CYS 17 2.229 17.289 -0.880 205 1HB CYS 17 1HB CYS 17 4.457 17.602 0.161 206 2HB CYS 17 2HB CYS 17 3.363 17.762 1.536 207 1HN NH2 18 1HN NH2 18 2.844 13.897 0.323 208 2HN NH2 18 2HN NH2 18 3.512 13.447 -1.312 209 HA PC3 20 HA PC3 20 2.423 2.938 -1.745 210 HB PC3 20 HB PC3 20 -3.954 2.106 -1.776 211 HC PC3 20 HC PC3 20 -4.671 7.860 0.947 212 HD PC3 20 HD PC3 20 1.646 8.925 0.325 213 1H8 PC3 20 1H8 PC3 20 -2.319 0.548 -4.004 214 2H8 PC3 20 2H8 PC3 20 -1.546 -0.643 -2.936 215 3H8 PC3 20 3H8 PC3 20 -3.080 0.112 -2.453 216 1H9 PC3 20 1H9 PC3 20 5.361 5.451 -1.565 217 2H9 PC3 20 2H9 PC3 20 4.387 4.370 -2.578 218 3H9 PC3 20 3H9 PC3 20 4.797 3.907 -0.905 219 1H10 PC3 20 1H10 PC3 20 0.482 11.163 0.640 220 2H10 PC3 20 2H10 PC3 20 0.616 10.476 2.257 221 3H10 PC3 20 3H10 PC3 20 -0.748 11.535 1.879 222 1H11 PC3 20 1H11 PC3 20 -7.492 6.202 -0.361 223 2H11 PC3 20 2H11 PC3 20 -6.544 7.164 0.808 224 3H11 PC3 20 3H11 PC3 20 -7.154 5.553 1.261 225 1H12 PC3 20 1H12 PC3 20 1.647 0.138 -2.507 226 2H12 PC3 20 2H12 PC3 20 0.527 0.138 -3.834 227 1H22 PC3 20 1H22 PC3 20 2.572 0.773 -4.809 228 2H22 PC3 20 2H22 PC3 20 3.016 1.879 -3.556 229 1H14 PC3 20 1H14 PC3 20 4.796 7.674 -1.588 230 2H14 PC3 20 2H14 PC3 20 3.633 8.849 -1.105 231 1H15 PC3 20 1H15 PC3 20 4.845 7.433 1.278 232 2H15 PC3 20 2H15 PC3 20 6.043 8.161 0.237 233 1H16 PC3 20 1H16 PC3 20 -4.297 10.206 0.785 234 2H16 PC3 20 2H16 PC3 20 -2.998 11.322 1.008 235 1H17 PC3 20 1H17 PC3 20 -2.927 10.738 3.517 236 2H17 PC3 20 2H17 PC3 20 -4.407 9.791 3.263 237 1H18 PC3 20 1H18 PC3 20 -7.283 3.434 -1.183 238 2H18 PC3 20 2H18 PC3 20 -5.955 2.304 -1.495 239 2H19 PC3 20 2H19 PC3 20 -7.264 2.986 1.193 240 1H19 PC3 20 1H19 PC3 20 -6.875 1.396 0.542 Start of MODEL 4 1 1H ACE 0 1H ACE 0 0.555 -4.947 -0.468 2 2H ACE 0 2H ACE 0 0.371 -4.793 -2.252 3 3H ACE 0 3H ACE 0 1.584 -3.824 -1.381 4 H CYS 1 H CYS 1 -1.802 -4.539 -1.064 5 HA CYS 1 HA CYS 1 -2.527 -1.468 -0.940 6 1HB CYS 1 2HB CYS 1 -3.698 -2.918 -2.626 7 2HB CYS 1 1HB CYS 1 -4.336 -3.960 -1.338 8 H GLY 2 H GLY 2 -2.231 -3.970 1.537 9 1HA GLY 2 1HA GLY 2 -4.094 -2.294 3.347 10 2HA GLY 2 2HA GLY 2 -3.820 -3.992 3.586 11 H ALA 3 H ALA 3 -1.404 -4.600 4.230 12 HA ALA 3 HA ALA 3 -0.705 -2.666 6.428 13 1HB ALA 3 1HB ALA 3 0.487 -4.601 7.332 14 2HB ALA 3 2HB ALA 3 0.166 -5.548 5.848 15 3HB ALA 3 3HB ALA 3 -1.197 -5.027 6.910 16 H GLU 4 H GLU 4 1.315 -4.257 3.747 17 HA GLU 4 HA GLU 4 3.593 -2.551 4.238 18 1HB GLU 4 2HB GLU 4 2.640 -3.898 1.775 19 2HB GLU 4 1HB GLU 4 4.122 -2.917 1.890 20 1HG GLU 4 1HG GLU 4 3.623 -5.501 3.521 21 2HG GLU 4 2HG GLU 4 4.744 -5.327 2.180 22 H ALA 5 H ALA 5 0.703 -1.887 2.427 23 HA ALA 5 HA ALA 5 1.278 0.961 1.445 24 1HB ALA 5 1HB ALA 5 -0.719 -0.413 0.648 25 2HB ALA 5 2HB ALA 5 -1.369 -0.456 2.304 26 3HB ALA 5 3HB ALA 5 -1.278 1.077 1.447 27 H ALA 6 H ALA 6 -0.420 -0.277 4.495 28 HA ALA 6 HA ALA 6 -0.592 2.289 5.920 29 1HB ALA 6 1HB ALA 6 -0.705 0.766 7.870 30 2HB ALA 6 2HB ALA 6 -0.096 -0.585 6.897 31 3HB ALA 6 3HB ALA 6 -1.693 0.130 6.507 32 H LYS 7 H LYS 7 2.083 -0.262 5.984 33 HA LYS 7 HA LYS 7 3.944 1.173 7.725 34 1HB LYS 7 1HB LYS 7 4.076 -1.267 7.088 35 2HB LYS 7 2HB LYS 7 4.365 -0.845 5.422 36 1HG LYS 7 1HG LYS 7 6.406 -1.594 6.401 37 2HG LYS 7 2HG LYS 7 6.584 0.078 5.897 38 1HD LYS 7 1HD LYS 7 6.219 0.872 8.285 39 2HD LYS 7 2HD LYS 7 6.018 -0.777 8.839 40 1HE LYS 7 2HE LYS 7 8.590 0.406 7.527 41 2HE LYS 7 1HE LYS 7 8.335 0.254 9.268 42 1HZ LYS 7 1HZ LYS 7 8.280 -2.098 7.346 43 2HZ LYS 7 2HZ LYS 7 9.536 -1.796 8.365 44 3HZ LYS 7 3HZ LYS 7 8.054 -2.240 8.941 45 H ALA 8 H ALA 8 3.802 1.287 4.124 46 HA ALA 8 HA ALA 8 5.626 3.502 3.650 47 1HB ALA 8 1HB ALA 8 4.381 3.850 1.642 48 2HB ALA 8 2HB ALA 8 4.658 2.096 1.950 49 3HB ALA 8 3HB ALA 8 3.041 2.823 2.235 50 H HIS 9 H HIS 9 2.055 3.618 4.407 51 HA HIS 9 HA HIS 9 1.783 6.596 4.560 52 1HB HIS 9 1HB HIS 9 0.195 4.295 5.764 53 2HB HIS 9 2HB HIS 9 -0.377 5.937 5.629 54 HD1 HIS 9 HD1 HIS 9 -1.891 3.299 4.411 55 HD2 HIS 9 HD2 HIS 9 0.618 6.025 2.206 56 HE1 HIS 9 HE1 HIS 9 -2.466 3.135 1.881 57 H ALA 10 H ALA 10 1.903 4.664 7.768 58 HA ALA 10 HA ALA 10 2.987 6.488 9.278 59 1HB ALA 10 1HB ALA 10 4.146 4.507 10.411 60 2HB ALA 10 2HB ALA 10 4.006 3.566 8.914 61 3HB ALA 10 3HB ALA 10 2.538 4.034 9.806 62 H LYS 11 H LYS 11 5.084 4.853 6.949 63 HA LYS 11 HA LYS 11 7.694 6.102 7.791 64 1HB LYS 11 2HB LYS 11 7.615 3.984 6.499 65 2HB LYS 11 1HB LYS 11 6.803 4.783 5.166 66 1HG LYS 11 2HG LYS 11 9.147 4.373 4.591 67 2HG LYS 11 1HG LYS 11 8.799 6.079 4.574 68 1HD LYS 11 1HD LYS 11 9.774 5.236 7.281 69 2HD LYS 11 2HD LYS 11 10.882 4.662 6.058 70 1HE LYS 11 1HE LYS 11 11.283 6.959 5.169 71 2HE LYS 11 2HE LYS 11 9.937 7.617 6.084 72 1HZ LYS 11 1HZ LYS 11 11.947 8.024 7.448 73 2HZ LYS 11 2HZ LYS 11 11.038 6.994 8.208 74 3HZ LYS 11 3HZ LYS 11 12.360 6.417 7.476 75 H ALA 12 H ALA 12 5.359 6.911 5.272 76 HA ALA 12 HA ALA 12 6.315 9.478 4.481 77 1HB ALA 12 1HB ALA 12 3.390 8.483 4.723 78 2HB ALA 12 2HB ALA 12 3.998 9.792 3.698 79 3HB ALA 12 3HB ALA 12 4.509 8.139 3.393 80 H ALA 13 H ALA 13 3.565 9.317 6.569 81 HA ALA 13 HA ALA 13 3.558 11.781 8.057 82 1HB ALA 13 1HB ALA 13 2.320 10.431 9.794 83 2HB ALA 13 2HB ALA 13 2.963 8.928 9.083 84 3HB ALA 13 3HB ALA 13 1.837 9.947 8.149 85 H GLU 14 H GLU 14 5.857 9.487 8.465 86 HA GLU 14 HA GLU 14 7.211 10.600 11.011 87 1HB GLU 14 1HB GLU 14 7.033 8.168 10.859 88 2HB GLU 14 2HB GLU 14 7.736 8.121 9.270 89 1HG GLU 14 1HG GLU 14 9.700 9.309 11.166 90 2HG GLU 14 2HG GLU 14 9.066 7.821 11.824 91 H ALA 15 H ALA 15 8.692 9.682 7.892 92 HA ALA 15 HA ALA 15 10.166 12.381 7.788 93 1HB ALA 15 1HB ALA 15 10.740 9.830 6.171 94 2HB ALA 15 2HB ALA 15 11.512 10.269 7.733 95 3HB ALA 15 3HB ALA 15 11.768 11.278 6.289 96 H GLY 16 H GLY 16 7.925 10.680 5.690 97 1HA GLY 16 1HA GLY 16 7.934 12.634 3.358 98 2HA GLY 16 2HA GLY 16 6.964 11.182 3.547 99 H CYS 17 H CYS 17 4.953 11.945 3.347 100 HA CYS 17 HA CYS 17 3.925 12.933 5.953 101 1HB CYS 17 2HB CYS 17 2.609 14.920 4.798 102 2HB CYS 17 1HB CYS 17 4.364 15.148 4.620 103 1HN NH2 18 1HN NH2 18 3.538 10.669 5.531 104 2HN NH2 18 2HN NH2 18 1.946 10.218 4.884 105 1H ACE 0 1H ACE 0 -11.594 0.418 -6.787 106 2H ACE 0 2H ACE 0 -10.654 -0.982 -7.362 107 3H ACE 0 3H ACE 0 -11.333 -0.962 -5.698 108 H CYS 1 H CYS 1 -8.922 -1.486 -5.687 109 HA CYS 1 HA CYS 1 -7.630 0.807 -4.082 110 1HB CYS 1 1HB CYS 1 -7.540 -1.708 -3.451 111 2HB CYS 1 2HB CYS 1 -6.291 -1.920 -4.700 112 H GLY 2 H GLY 2 -7.325 0.221 -7.488 113 1HA GLY 2 2HA GLY 2 -4.591 1.576 -7.688 114 2HA GLY 2 1HA GLY 2 -5.545 1.027 -9.043 115 H ALA 3 H ALA 3 -7.991 2.368 -8.697 116 HA ALA 3 HA ALA 3 -7.227 5.194 -9.389 117 1HB ALA 3 1HB ALA 3 -9.941 3.740 -9.302 118 2HB ALA 3 2HB ALA 3 -8.865 3.901 -10.733 119 3HB ALA 3 3HB ALA 3 -9.618 5.347 -10.010 120 H GLU 4 H GLU 4 -9.316 3.785 -6.652 121 HA GLU 4 HA GLU 4 -9.504 6.359 -5.321 122 1HB GLU 4 1HB GLU 4 -9.687 3.505 -4.251 123 2HB GLU 4 2HB GLU 4 -9.940 4.920 -3.243 124 1HG GLU 4 2HG GLU 4 -11.682 4.136 -5.668 125 2HG GLU 4 1HG GLU 4 -12.130 4.010 -3.978 126 H ALA 5 H ALA 5 -6.927 4.084 -5.263 127 HA ALA 5 HA ALA 5 -5.058 5.568 -3.323 128 1HB ALA 5 1HB ALA 5 -4.406 3.255 -4.143 129 2HB ALA 5 2HB ALA 5 -3.238 4.450 -4.805 130 3HB ALA 5 3HB ALA 5 -4.490 3.816 -5.838 131 H ALA 6 H ALA 6 -5.458 5.628 -7.020 132 HA ALA 6 HA ALA 6 -3.390 7.410 -7.437 133 1HB ALA 6 1HB ALA 6 -6.034 7.114 -8.968 134 2HB ALA 6 2HB ALA 6 -4.536 6.143 -9.173 135 3HB ALA 6 3HB ALA 6 -4.562 7.883 -9.616 136 H LYS 7 H LYS 7 -6.863 8.134 -7.169 137 HA LYS 7 HA LYS 7 -7.107 11.045 -7.058 138 1HB LYS 7 2HB LYS 7 -8.903 9.268 -7.380 139 2HB LYS 7 1HB LYS 7 -8.573 8.612 -5.788 140 1HG LYS 7 1HG LYS 7 -9.520 10.795 -4.770 141 2HG LYS 7 2HG LYS 7 -10.028 11.254 -6.405 142 1HD LYS 7 1HD LYS 7 -11.236 8.967 -6.606 143 2HD LYS 7 2HD LYS 7 -10.708 8.573 -4.982 144 1HE LYS 7 2HE LYS 7 -12.071 10.564 -4.074 145 2HE LYS 7 1HE LYS 7 -12.685 10.849 -5.721 146 1HZ LYS 7 1HZ LYS 7 -13.330 8.308 -5.676 147 2HZ LYS 7 2HZ LYS 7 -12.891 8.187 -4.229 148 3HZ LYS 7 3HZ LYS 7 -14.208 9.146 -4.527 149 H ALA 8 H ALA 8 -6.792 8.809 -4.161 150 HA ALA 8 HA ALA 8 -6.303 10.819 -2.103 151 1HB ALA 8 1HB ALA 8 -6.611 8.399 -1.747 152 2HB ALA 8 2HB ALA 8 -4.993 8.085 -2.468 153 3HB ALA 8 3HB ALA 8 -5.129 9.052 -0.971 154 H HIS 9 H HIS 9 -4.107 9.524 -4.598 155 HA HIS 9 HA HIS 9 -1.489 10.380 -3.295 156 1HB HIS 9 2HB HIS 9 -2.276 8.952 -5.868 157 2HB HIS 9 1HB HIS 9 -0.634 9.397 -5.477 158 HD1 HIS 9 HD1 HIS 9 -0.834 6.423 -5.842 159 HD2 HIS 9 HD2 HIS 9 -1.974 8.333 -2.160 160 HE1 HIS 9 HE1 HIS 9 -0.891 4.623 -3.967 161 H ALA 10 H ALA 10 -3.149 11.441 -6.407 162 HA ALA 10 HA ALA 10 -2.148 14.022 -6.664 163 1HB ALA 10 1HB ALA 10 -5.069 12.940 -6.926 164 2HB ALA 10 2HB ALA 10 -4.452 14.369 -7.762 165 3HB ALA 10 3HB ALA 10 -3.806 12.758 -8.160 166 H LYS 11 H LYS 11 -4.782 13.174 -4.422 167 HA LYS 11 HA LYS 11 -5.364 15.999 -3.525 168 1HB LYS 11 2HB LYS 11 -6.976 14.008 -3.351 169 2HB LYS 11 1HB LYS 11 -6.013 13.376 -2.037 170 1HG LYS 11 2HG LYS 11 -6.820 16.289 -1.629 171 2HG LYS 11 1HG LYS 11 -8.185 15.270 -1.946 172 1HD LYS 11 2HD LYS 11 -8.010 15.335 0.416 173 2HD LYS 11 1HD LYS 11 -7.500 13.709 -0.029 174 1HE LYS 11 1HE LYS 11 -5.055 14.435 0.202 175 2HE LYS 11 2HE LYS 11 -5.560 16.070 0.619 176 1HZ LYS 11 1HZ LYS 11 -5.112 14.510 2.615 177 2HZ LYS 11 2HZ LYS 11 -6.715 14.976 2.683 178 3HZ LYS 11 3HZ LYS 11 -6.140 13.501 2.169 179 H ALA 12 H ALA 12 -3.415 13.400 -2.170 180 HA ALA 12 HA ALA 12 -2.152 14.868 -0.016 181 1HB ALA 12 1HB ALA 12 -0.372 13.146 -0.129 182 2HB ALA 12 2HB ALA 12 -0.897 12.637 -1.754 183 3HB ALA 12 3HB ALA 12 -1.961 12.383 -0.366 184 H ALA 13 H ALA 13 -0.426 14.222 -3.023 185 HA ALA 13 HA ALA 13 1.492 16.292 -3.269 186 1HB ALA 13 1HB ALA 13 1.162 16.061 -5.739 187 2HB ALA 13 2HB ALA 13 1.032 14.481 -4.929 188 3HB ALA 13 3HB ALA 13 -0.442 15.330 -5.465 189 H GLU 14 H GLU 14 -1.796 16.952 -3.398 190 HA GLU 14 HA GLU 14 -1.539 19.986 -3.850 191 1HB GLU 14 1HB GLU 14 -3.288 18.951 -5.186 192 2HB GLU 14 2HB GLU 14 -3.877 17.980 -3.873 193 1HG GLU 14 1HG GLU 14 -4.243 20.807 -3.083 194 2HG GLU 14 2HG GLU 14 -4.822 20.601 -4.719 195 H ALA 15 H ALA 15 -3.863 18.583 -1.635 196 HA ALA 15 HA ALA 15 -4.411 18.852 0.735 197 1HB ALA 15 1HB ALA 15 -2.584 21.263 0.210 198 2HB ALA 15 2HB ALA 15 -3.890 21.110 1.431 199 3HB ALA 15 3HB ALA 15 -4.301 21.121 -0.325 200 H GLY 16 H GLY 16 -2.024 17.566 0.072 201 1HA GLY 16 1HA GLY 16 -0.797 16.793 2.809 202 2HA GLY 16 2HA GLY 16 -0.901 15.705 1.442 203 H CYS 17 HN CYS 17 1.057 15.302 0.851 204 HA CYS 17 HA CYS 17 2.229 17.289 -0.880 205 1HB CYS 17 1HB CYS 17 4.457 17.602 0.161 206 2HB CYS 17 2HB CYS 17 3.363 17.762 1.536 207 1HN NH2 18 1HN NH2 18 2.844 13.897 0.323 208 2HN NH2 18 2HN NH2 18 3.512 13.447 -1.312 209 HA PC3 20 HA PC3 20 2.423 2.938 -1.745 210 HB PC3 20 HB PC3 20 -3.954 2.106 -1.776 211 HC PC3 20 HC PC3 20 -4.671 7.860 0.947 212 HD PC3 20 HD PC3 20 1.646 8.925 0.325 213 1H8 PC3 20 1H8 PC3 20 -2.319 0.548 -4.004 214 2H8 PC3 20 2H8 PC3 20 -1.546 -0.643 -2.936 215 3H8 PC3 20 3H8 PC3 20 -3.080 0.112 -2.453 216 1H9 PC3 20 1H9 PC3 20 5.361 5.451 -1.565 217 2H9 PC3 20 2H9 PC3 20 4.387 4.370 -2.578 218 3H9 PC3 20 3H9 PC3 20 4.797 3.907 -0.905 219 1H10 PC3 20 1H10 PC3 20 0.482 11.163 0.640 220 2H10 PC3 20 2H10 PC3 20 0.616 10.476 2.257 221 3H10 PC3 20 3H10 PC3 20 -0.748 11.535 1.879 222 1H11 PC3 20 1H11 PC3 20 -7.492 6.202 -0.361 223 2H11 PC3 20 2H11 PC3 20 -6.544 7.164 0.808 224 3H11 PC3 20 3H11 PC3 20 -7.154 5.553 1.261 225 1H12 PC3 20 1H12 PC3 20 1.647 0.138 -2.507 226 2H12 PC3 20 2H12 PC3 20 0.527 0.138 -3.834 227 1H22 PC3 20 1H22 PC3 20 2.572 0.773 -4.809 228 2H22 PC3 20 2H22 PC3 20 3.016 1.879 -3.556 229 1H14 PC3 20 1H14 PC3 20 4.796 7.674 -1.588 230 2H14 PC3 20 2H14 PC3 20 3.633 8.849 -1.105 231 1H15 PC3 20 1H15 PC3 20 4.845 7.433 1.278 232 2H15 PC3 20 2H15 PC3 20 6.043 8.161 0.237 233 1H16 PC3 20 1H16 PC3 20 -4.297 10.206 0.785 234 2H16 PC3 20 2H16 PC3 20 -2.998 11.322 1.008 235 1H17 PC3 20 1H17 PC3 20 -2.927 10.738 3.517 236 2H17 PC3 20 2H17 PC3 20 -4.407 9.791 3.263 237 1H18 PC3 20 1H18 PC3 20 -7.283 3.434 -1.183 238 2H18 PC3 20 2H18 PC3 20 -5.955 2.304 -1.495 239 2H19 PC3 20 2H19 PC3 20 -7.264 2.986 1.193 240 1H19 PC3 20 1H19 PC3 20 -6.875 1.396 0.542 Start of MODEL 5 1 1H ACE 0 1H ACE 0 -6.787 -1.552 3.680 2 2H ACE 0 2H ACE 0 -8.159 -1.013 2.677 3 3H ACE 0 3H ACE 0 -8.301 -2.505 3.651 4 H CYS 1 H CYS 1 -5.913 -1.150 1.512 5 HA CYS 1 HA CYS 1 -6.123 -3.633 -0.473 6 1HB CYS 1 1HB CYS 1 -5.263 -0.671 -0.801 7 2HB CYS 1 2HB CYS 1 -5.152 -1.901 -2.068 8 H GLY 2 H GLY 2 -3.747 -2.820 1.979 9 1HA GLY 2 2HA GLY 2 -1.539 -4.143 0.649 10 2HA GLY 2 1HA GLY 2 -1.403 -2.414 0.356 11 H ALA 3 H ALA 3 -1.231 -4.834 2.969 12 HA ALA 3 HA ALA 3 -0.568 -2.992 5.098 13 1HB ALA 3 1HB ALA 3 0.416 -4.943 6.197 14 2HB ALA 3 2HB ALA 3 -1.143 -5.348 5.430 15 3HB ALA 3 3HB ALA 3 0.403 -5.859 4.658 16 H GLU 4 H GLU 4 1.630 -4.255 2.618 17 HA GLU 4 HA GLU 4 4.071 -2.855 3.549 18 1HB GLU 4 1HB GLU 4 3.120 -3.789 0.873 19 2HB GLU 4 2HB GLU 4 4.557 -2.770 1.028 20 1HG GLU 4 2HG GLU 4 4.310 -5.522 2.420 21 2HG GLU 4 1HG GLU 4 5.203 -5.216 0.933 22 H ALA 5 H ALA 5 1.461 -1.783 1.477 23 HA ALA 5 HA ALA 5 2.234 1.144 1.060 24 1HB ALA 5 1HB ALA 5 -0.194 1.399 0.582 25 2HB ALA 5 2HB ALA 5 -0.577 -0.167 1.250 26 3HB ALA 5 3HB ALA 5 0.388 -0.092 -0.238 27 H ALA 6 H ALA 6 0.092 -0.459 3.604 28 HA ALA 6 HA ALA 6 -0.316 1.853 5.351 29 1HB ALA 6 1HB ALA 6 -1.392 -0.400 5.452 30 2HB ALA 6 2HB ALA 6 0.152 -1.087 6.059 31 3HB ALA 6 3HB ALA 6 -0.692 0.135 7.024 32 H LYS 7 H LYS 7 2.436 -0.613 5.427 33 HA LYS 7 HA LYS 7 3.991 0.625 7.618 34 1HB LYS 7 1HB LYS 7 4.182 -1.682 6.740 35 2HB LYS 7 2HB LYS 7 4.683 -1.126 5.155 36 1HG LYS 7 2HG LYS 7 6.860 -0.394 5.958 37 2HG LYS 7 1HG LYS 7 6.419 -0.613 7.645 38 1HD LYS 7 1HD LYS 7 6.631 -2.918 7.619 39 2HD LYS 7 2HD LYS 7 5.948 -3.149 6.045 40 1HE LYS 7 1HE LYS 7 8.840 -2.075 6.425 41 2HE LYS 7 2HE LYS 7 8.432 -3.797 6.361 42 1HZ LYS 7 1HZ LYS 7 7.655 -1.909 4.109 43 2HZ LYS 7 2HZ LYS 7 8.878 -3.019 4.004 44 3HZ LYS 7 3HZ LYS 7 7.348 -3.474 4.152 45 H ALA 8 H ALA 8 4.337 1.198 4.082 46 HA ALA 8 HA ALA 8 6.072 3.538 4.128 47 1HB ALA 8 1HB ALA 8 5.104 4.094 2.031 48 2HB ALA 8 2HB ALA 8 3.744 2.955 2.291 49 3HB ALA 8 3HB ALA 8 5.425 2.325 2.149 50 H HIS 9 H HIS 9 2.432 3.392 4.391 51 HA HIS 9 HA HIS 9 1.916 6.306 4.787 52 1HB HIS 9 1HB HIS 9 0.401 3.826 5.652 53 2HB HIS 9 2HB HIS 9 -0.259 5.438 5.636 54 HD1 HIS 9 HD1 HIS 9 -1.634 2.974 4.114 55 HD2 HIS 9 HD2 HIS 9 0.995 5.869 2.302 56 HE1 HIS 9 HE1 HIS 9 -2.005 2.971 1.556 57 H ALA 10 H ALA 10 1.894 4.048 7.798 58 HA ALA 10 HA ALA 10 2.619 5.776 9.599 59 1HB ALA 10 1HB ALA 10 4.010 3.045 9.025 60 2HB ALA 10 2HB ALA 10 3.904 3.803 10.620 61 3HB ALA 10 3HB ALA 10 2.426 3.239 9.804 62 H LYS 11 H LYS 11 5.185 4.616 7.423 63 HA LYS 11 HA LYS 11 7.454 6.163 8.694 64 1HB LYS 11 1HB LYS 11 7.770 4.128 7.287 65 2HB LYS 11 2HB LYS 11 7.150 4.943 5.874 66 1HG LYS 11 1HG LYS 11 9.479 6.399 7.192 67 2HG LYS 11 2HG LYS 11 9.863 4.764 6.770 68 1HD LYS 11 2HD LYS 11 10.553 6.166 4.927 69 2HD LYS 11 1HD LYS 11 9.237 5.144 4.355 70 1HE LYS 11 2HE LYS 11 7.610 7.047 4.601 71 2HE LYS 11 1HE LYS 11 8.856 8.094 5.283 72 1HZ LYS 11 1HZ LYS 11 8.788 6.941 2.469 73 2HZ LYS 11 2HZ LYS 11 9.968 8.029 2.983 74 3HZ LYS 11 3HZ LYS 11 8.328 8.329 2.805 75 H ALA 12 H ALA 12 5.280 6.824 6.073 76 HA ALA 12 HA ALA 12 6.192 9.559 5.458 77 1HB ALA 12 1HB ALA 12 4.157 9.642 4.048 78 2HB ALA 12 2HB ALA 12 5.031 8.130 3.847 79 3HB ALA 12 3HB ALA 12 3.532 8.159 4.816 80 H ALA 13 H ALA 13 2.935 9.023 6.826 81 HA ALA 13 HA ALA 13 2.415 11.156 8.446 82 1HB ALA 13 1HB ALA 13 1.112 9.029 8.360 83 2HB ALA 13 2HB ALA 13 1.291 9.577 10.047 84 3HB ALA 13 3HB ALA 13 2.301 8.238 9.427 85 H GLU 14 H GLU 14 4.984 9.250 9.192 86 HA GLU 14 HA GLU 14 5.991 10.621 11.765 87 1HB GLU 14 2HB GLU 14 6.380 8.206 11.586 88 2HB GLU 14 1HB GLU 14 6.997 8.348 9.965 89 1HG GLU 14 1HG GLU 14 9.027 9.737 11.144 90 2HG GLU 14 2HG GLU 14 8.486 8.868 12.570 91 H ALA 15 H ALA 15 7.902 10.056 8.780 92 HA ALA 15 HA ALA 15 8.872 12.942 8.793 93 1HB ALA 15 1HB ALA 15 10.663 12.040 7.301 94 2HB ALA 15 2HB ALA 15 10.470 11.026 8.748 95 3HB ALA 15 3HB ALA 15 9.814 10.475 7.191 96 H GLY 16 H GLY 16 7.030 11.070 6.562 97 1HA GLY 16 1HA GLY 16 6.842 13.114 4.285 98 2HA GLY 16 2HA GLY 16 6.217 11.456 4.268 99 H CYS 17 H CYS 17 4.078 11.571 4.094 100 HA CYS 17 HA CYS 17 2.668 12.342 6.537 101 1HB CYS 17 2HB CYS 17 1.059 14.026 5.319 102 2HB CYS 17 1HB CYS 17 2.714 14.590 5.036 103 1HN NH2 18 1HN NH2 18 0.124 12.759 4.985 104 2HN NH2 18 2HN NH2 18 -0.450 11.118 4.619 105 1H ACE 0 1H ACE 0 -2.296 -2.851 -6.358 106 2H ACE 0 2H ACE 0 -3.603 -1.990 -7.203 107 3H ACE 0 3H ACE 0 -3.922 -3.579 -6.430 108 H CYS 1 H CYS 1 -4.932 -0.956 -3.847 109 HA CYS 1 HA CYS 1 -6.131 -2.607 -6.158 110 1HB CYS 1 1HB CYS 1 -8.333 -1.572 -5.342 111 2HB CYS 1 2HB CYS 1 -7.457 -2.628 -4.249 112 H GLY 2 H GLY 2 -5.715 1.042 -5.829 113 1HA GLY 2 2HA GLY 2 -4.596 1.677 -8.122 114 2HA GLY 2 1HA GLY 2 -6.042 1.107 -8.905 115 H ALA 3 H ALA 3 -8.112 2.244 -7.629 116 HA ALA 3 HA ALA 3 -7.726 5.121 -8.520 117 1HB ALA 3 1HB ALA 3 -9.534 3.687 -9.450 118 2HB ALA 3 2HB ALA 3 -10.209 5.097 -8.589 119 3HB ALA 3 3HB ALA 3 -10.248 3.484 -7.816 120 H GLU 4 H GLU 4 -9.119 3.666 -5.450 121 HA GLU 4 HA GLU 4 -9.132 6.153 -3.992 122 1HB GLU 4 1HB GLU 4 -10.005 3.696 -3.349 123 2HB GLU 4 2HB GLU 4 -8.398 3.457 -2.696 124 1HG GLU 4 1HG GLU 4 -10.560 5.456 -1.769 125 2HG GLU 4 2HG GLU 4 -9.905 4.096 -0.879 126 H ALA 5 H ALA 5 -6.517 4.024 -4.518 127 HA ALA 5 HA ALA 5 -4.201 5.477 -3.134 128 1HB ALA 5 1HB ALA 5 -4.320 3.825 -5.783 129 2HB ALA 5 2HB ALA 5 -2.848 4.295 -4.976 130 3HB ALA 5 3HB ALA 5 -3.963 3.118 -4.196 131 H ALA 6 H ALA 6 -5.488 5.599 -6.595 132 HA ALA 6 HA ALA 6 -3.560 7.435 -7.403 133 1HB ALA 6 1HB ALA 6 -6.428 6.971 -8.383 134 2HB ALA 6 2HB ALA 6 -5.188 7.865 -9.306 135 3HB ALA 6 3HB ALA 6 -4.927 6.132 -8.913 136 H LYS 7 H LYS 7 -6.961 8.024 -6.476 137 HA LYS 7 HA LYS 7 -7.147 10.935 -6.478 138 1HB LYS 7 1HB LYS 7 -9.027 9.035 -6.287 139 2HB LYS 7 2HB LYS 7 -8.665 9.011 -4.580 140 1HG LYS 7 2HG LYS 7 -9.081 11.642 -4.648 141 2HG LYS 7 1HG LYS 7 -9.671 11.400 -6.291 142 1HD LYS 7 1HD LYS 7 -11.371 9.689 -5.342 143 2HD LYS 7 2HD LYS 7 -10.830 10.072 -3.724 144 1HE LYS 7 2HE LYS 7 -12.137 12.042 -5.755 145 2HE LYS 7 1HE LYS 7 -12.959 11.286 -4.393 146 1HZ LYS 7 1HZ LYS 7 -11.314 12.467 -2.862 147 2HZ LYS 7 2HZ LYS 7 -10.618 13.200 -4.142 148 3HZ LYS 7 3HZ LYS 7 -12.160 13.579 -3.745 149 H ALA 8 H ALA 8 -6.323 8.807 -3.660 150 HA ALA 8 HA ALA 8 -5.669 10.859 -1.679 151 1HB ALA 8 1HB ALA 8 -5.860 8.468 -1.260 152 2HB ALA 8 2HB ALA 8 -4.380 8.159 -2.225 153 3HB ALA 8 3HB ALA 8 -4.278 9.150 -0.742 154 H HIS 9 H HIS 9 -3.734 9.506 -4.400 155 HA HIS 9 HA HIS 9 -1.050 10.608 -3.468 156 1HB HIS 9 2HB HIS 9 -2.019 8.988 -5.852 157 2HB HIS 9 1HB HIS 9 -0.353 9.470 -5.605 158 HD1 HIS 9 HD1 HIS 9 -0.710 6.483 -5.839 159 HD2 HIS 9 HD2 HIS 9 -1.333 8.541 -2.089 160 HE1 HIS 9 HE1 HIS 9 -0.765 4.745 -3.928 161 H ALA 10 H ALA 10 -3.129 11.325 -6.429 162 HA ALA 10 HA ALA 10 -2.367 13.938 -6.949 163 1HB ALA 10 1HB ALA 10 -5.229 12.733 -6.793 164 2HB ALA 10 2HB ALA 10 -4.113 12.566 -8.175 165 3HB ALA 10 3HB ALA 10 -4.771 14.162 -7.735 166 H LYS 11 H LYS 11 -4.644 13.081 -4.337 167 HA LYS 11 HA LYS 11 -5.424 15.717 -3.240 168 1HB LYS 11 2HB LYS 11 -6.502 13.727 -2.505 169 2HB LYS 11 1HB LYS 11 -5.001 13.065 -1.914 170 1HG LYS 11 1HG LYS 11 -5.172 15.456 -0.401 171 2HG LYS 11 2HG LYS 11 -6.844 15.086 -0.598 172 1HD LYS 11 2HD LYS 11 -4.949 12.767 0.218 173 2HD LYS 11 1HD LYS 11 -5.006 14.044 1.330 174 1HE LYS 11 2HE LYS 11 -7.673 12.788 0.307 175 2HE LYS 11 1HE LYS 11 -6.676 11.954 1.512 176 1HZ LYS 11 1HZ LYS 11 -6.660 13.953 2.912 177 2HZ LYS 11 2HZ LYS 11 -7.525 14.833 1.854 178 3HZ LYS 11 3HZ LYS 11 -8.249 13.569 2.672 179 H ALA 12 H ALA 12 -2.702 13.726 -2.126 180 HA ALA 12 HA ALA 12 -1.208 15.731 -0.719 181 1HB ALA 12 1HB ALA 12 -0.685 13.345 -0.548 182 2HB ALA 12 2HB ALA 12 -0.212 13.259 -2.271 183 3HB ALA 12 3HB ALA 12 0.772 14.185 -1.119 184 H ALA 13 H ALA 13 -0.194 14.792 -4.034 185 HA ALA 13 HA ALA 13 1.217 17.242 -4.798 186 1HB ALA 13 1HB ALA 13 -0.344 15.121 -6.436 187 2HB ALA 13 2HB ALA 13 0.891 16.211 -7.093 188 3HB ALA 13 3HB ALA 13 1.353 14.966 -5.911 189 H GLU 14 H GLU 14 -1.979 17.291 -4.063 190 HA GLU 14 HA GLU 14 -2.858 19.356 -6.221 191 1HB GLU 14 1HB GLU 14 -4.412 17.619 -6.142 192 2HB GLU 14 2HB GLU 14 -4.246 17.371 -4.422 193 1HG GLU 14 2HG GLU 14 -5.610 19.591 -4.073 194 2HG GLU 14 1HG GLU 14 -6.093 19.376 -5.753 195 H ALA 15 H ALA 15 -3.278 18.913 -2.695 196 HA ALA 15 HA ALA 15 -2.473 21.870 -2.218 197 1HB ALA 15 1HB ALA 15 -3.710 19.663 -0.452 198 2HB ALA 15 2HB ALA 15 -3.450 21.372 0.008 199 3HB ALA 15 3HB ALA 15 -4.621 20.968 -1.296 200 H GLY 16 H GLY 16 -0.720 19.730 -2.762 201 1HA GLY 16 2HA GLY 16 1.354 18.688 -2.516 202 2HA GLY 16 1HA GLY 16 2.035 20.192 -2.126 203 H CYS 17 HN CYS 17 0.321 17.850 -1.089 204 HA CYS 17 HA CYS 17 -0.618 16.917 0.831 205 1HB CYS 17 1HB CYS 17 1.657 15.644 0.372 206 2HB CYS 17 2HB CYS 17 2.286 16.443 1.819 207 1HN NH2 18 1HN NH2 18 -0.712 19.574 3.348 208 2HN NH2 18 2HN NH2 18 -1.059 19.410 1.566 209 HA PC3 20 HA PC3 20 3.732 5.717 -1.006 210 HB PC3 20 HB PC3 20 -0.814 9.613 1.350 211 HC PC3 20 HC PC3 20 -5.230 5.157 0.191 212 HD PC3 20 HD PC3 20 -0.783 1.466 -2.616 213 1H8 PC3 20 1H8 PC3 20 2.409 10.965 0.586 214 2H8 PC3 20 2H8 PC3 20 2.656 10.196 2.164 215 3H8 PC3 20 3H8 PC3 20 1.042 10.738 1.692 216 1H9 PC3 20 1H9 PC3 20 4.603 2.234 -2.456 217 2H9 PC3 20 2H9 PC3 20 4.542 3.888 -3.094 218 3H9 PC3 20 3H9 PC3 20 4.902 3.605 -1.370 219 1H10 PC3 20 1H10 PC3 20 -4.525 0.619 -2.703 220 2H10 PC3 20 2H10 PC3 20 -3.178 -0.056 -1.751 221 3H10 PC3 20 3H10 PC3 20 -2.878 0.687 -3.344 222 1H11 PC3 20 1H11 PC3 20 -5.906 6.559 2.202 223 2H11 PC3 20 2H11 PC3 20 -6.380 7.334 0.689 224 3H11 PC3 20 3H11 PC3 20 -5.995 8.336 2.110 225 1H12 PC3 20 1H12 PC3 20 4.720 8.208 -0.800 226 2H12 PC3 20 2H12 PC3 20 4.488 9.258 0.578 227 1H22 PC3 20 1H22 PC3 20 4.513 7.093 2.085 228 2H22 PC3 20 2H22 PC3 20 5.070 6.231 0.674 229 1H14 PC3 20 1H14 PC3 20 2.813 0.763 -3.347 230 2H14 PC3 20 2H14 PC3 20 1.081 0.691 -3.544 231 1H15 PC3 20 1H15 PC3 20 1.925 1.315 -5.726 232 2H15 PC3 20 2H15 PC3 20 3.070 2.467 -5.072 233 1H16 PC3 20 1H16 PC3 20 -5.928 1.497 -1.118 234 2H16 PC3 20 2H16 PC3 20 -6.425 3.164 -1.239 235 1H17 PC3 20 1H17 PC3 20 -6.345 3.490 1.162 236 2H17 PC3 20 2H17 PC3 20 -7.108 1.953 0.905 237 1H18 PC3 20 1H18 PC3 20 -4.338 10.309 1.775 238 2H18 PC3 20 2H18 PC3 20 -3.462 9.646 3.150 239 2H19 PC3 20 2H19 PC3 20 -1.251 10.227 1.942 240 1H19 PC3 20 1H19 PC3 20 -2.196 11.033 0.678 Start of MODEL 6 1 1H ACE 0 1H ACE 0 0.364 -4.906 -1.635 2 2H ACE 0 2H ACE 0 0.528 -5.114 0.141 3 3H ACE 0 3H ACE 0 1.534 -3.937 -0.716 4 H CYS 1 H CYS 1 -1.853 -4.745 -0.429 5 HA CYS 1 HA CYS 1 -2.697 -1.719 -0.560 6 1HB CYS 1 1HB CYS 1 -4.358 -4.339 -0.719 7 2HB CYS 1 2HB CYS 1 -4.984 -2.699 -0.913 8 H GLY 2 H GLY 2 -2.176 -3.869 2.180 9 1HA GLY 2 1HA GLY 2 -4.084 -2.092 3.830 10 2HA GLY 2 2HA GLY 2 -3.969 -3.801 4.134 11 H ALA 3 H ALA 3 -1.682 -4.604 4.931 12 HA ALA 3 HA ALA 3 -0.685 -2.640 6.962 13 1HB ALA 3 1HB ALA 3 -1.240 -4.966 7.529 14 2HB ALA 3 2HB ALA 3 0.480 -4.608 7.842 15 3HB ALA 3 3HB ALA 3 0.025 -5.568 6.397 16 H GLU 4 H GLU 4 0.942 -4.310 4.136 17 HA GLU 4 HA GLU 4 3.458 -2.874 4.323 18 1HB GLU 4 2HB GLU 4 1.896 -3.907 1.980 19 2HB GLU 4 1HB GLU 4 3.539 -3.244 1.900 20 1HG GLU 4 2HG GLU 4 4.420 -5.064 3.418 21 2HG GLU 4 1HG GLU 4 2.799 -5.753 3.578 22 H ALA 5 H ALA 5 0.475 -2.003 2.721 23 HA ALA 5 HA ALA 5 1.121 0.811 1.755 24 1HB ALA 5 1HB ALA 5 -1.430 1.053 1.940 25 2HB ALA 5 2HB ALA 5 -1.531 -0.488 2.785 26 3HB ALA 5 3HB ALA 5 -1.000 -0.446 1.092 27 H ALA 6 H ALA 6 -0.403 -0.331 4.925 28 HA ALA 6 HA ALA 6 -0.393 2.246 6.326 29 1HB ALA 6 1HB ALA 6 -1.451 0.114 7.047 30 2HB ALA 6 2HB ALA 6 0.172 -0.598 7.330 31 3HB ALA 6 3HB ALA 6 -0.352 0.788 8.303 32 H LYS 7 H LYS 7 2.279 -0.316 6.182 33 HA LYS 7 HA LYS 7 4.268 1.158 7.816 34 1HB LYS 7 1HB LYS 7 4.231 -1.337 7.096 35 2HB LYS 7 2HB LYS 7 4.573 -0.831 5.453 36 1HG LYS 7 2HG LYS 7 6.790 0.251 6.477 37 2HG LYS 7 1HG LYS 7 6.467 -0.728 7.885 38 1HD LYS 7 1HD LYS 7 6.902 -1.632 4.956 39 2HD LYS 7 2HD LYS 7 8.051 -1.840 6.243 40 1HE LYS 7 1HE LYS 7 5.309 -3.309 5.998 41 2HE LYS 7 2HE LYS 7 6.852 -3.975 5.501 42 1HZ LYS 7 1HZ LYS 7 6.297 -4.698 7.838 43 2HZ LYS 7 2HZ LYS 7 7.656 -3.768 7.875 44 3HZ LYS 7 3HZ LYS 7 6.223 -3.132 8.343 45 H ALA 8 H ALA 8 3.861 1.143 4.254 46 HA ALA 8 HA ALA 8 5.711 3.299 3.526 47 1HB ALA 8 1HB ALA 8 4.368 3.445 1.568 48 2HB ALA 8 2HB ALA 8 4.686 1.739 2.001 49 3HB ALA 8 3HB ALA 8 3.066 2.464 2.309 50 H HIS 9 H HIS 9 2.218 3.424 4.529 51 HA HIS 9 HA HIS 9 1.900 6.415 4.456 52 1HB HIS 9 2HB HIS 9 0.399 4.166 5.866 53 2HB HIS 9 1HB HIS 9 -0.184 5.805 5.720 54 HD1 HIS 9 HD1 HIS 9 -1.902 3.291 4.679 55 HD2 HIS 9 HD2 HIS 9 0.711 5.673 2.242 56 HE1 HIS 9 HE1 HIS 9 -2.644 3.115 2.151 57 H ALA 10 H ALA 10 2.239 4.705 7.780 58 HA ALA 10 HA ALA 10 3.375 6.645 9.104 59 1HB ALA 10 1HB ALA 10 4.516 3.762 8.758 60 2HB ALA 10 2HB ALA 10 4.745 4.764 10.199 61 3HB ALA 10 3HB ALA 10 3.116 4.188 9.765 62 H LYS 11 H LYS 11 5.363 4.982 6.680 63 HA LYS 11 HA LYS 11 7.909 6.478 7.279 64 1HB LYS 11 1HB LYS 11 7.930 4.211 6.267 65 2HB LYS 11 2HB LYS 11 7.027 4.772 4.876 66 1HG LYS 11 1HG LYS 11 9.387 4.423 4.300 67 2HG LYS 11 2HG LYS 11 8.903 6.069 4.015 68 1HD LYS 11 2HD LYS 11 10.026 5.773 6.786 69 2HD LYS 11 1HD LYS 11 11.132 5.074 5.630 70 1HE LYS 11 2HE LYS 11 11.329 7.205 4.345 71 2HE LYS 11 1HE LYS 11 9.964 7.914 5.190 72 1HZ LYS 11 1HZ LYS 11 11.191 7.726 7.344 73 2HZ LYS 11 2HZ LYS 11 12.566 7.231 6.612 74 3HZ LYS 11 3HZ LYS 11 11.877 8.744 6.424 75 H ALA 12 H ALA 12 5.561 6.846 4.610 76 HA ALA 12 HA ALA 12 6.431 9.428 3.658 77 1HB ALA 12 1HB ALA 12 3.603 8.205 3.673 78 2HB ALA 12 2HB ALA 12 4.858 8.026 2.403 79 3HB ALA 12 3HB ALA 12 4.144 9.614 2.722 80 H ALA 13 H ALA 13 3.439 9.332 5.649 81 HA ALA 13 HA ALA 13 3.211 11.749 6.894 82 1HB ALA 13 1HB ALA 13 3.278 9.061 8.385 83 2HB ALA 13 2HB ALA 13 1.916 9.707 7.434 84 3HB ALA 13 3HB ALA 13 2.416 10.528 8.931 85 H GLU 14 H GLU 14 5.853 9.754 7.882 86 HA GLU 14 HA GLU 14 7.163 11.696 9.814 87 1HB GLU 14 1HB GLU 14 7.428 9.330 10.199 88 2HB GLU 14 2HB GLU 14 7.933 8.988 8.574 89 1HG GLU 14 1HG GLU 14 9.855 10.863 9.969 90 2HG GLU 14 2HG GLU 14 9.626 9.350 10.823 91 H ALA 15 H ALA 15 8.406 10.464 6.659 92 HA ALA 15 HA ALA 15 9.775 13.164 6.138 93 1HB ALA 15 1HB ALA 15 11.156 11.121 5.944 94 2HB ALA 15 2HB ALA 15 11.044 11.951 4.374 95 3HB ALA 15 3HB ALA 15 10.085 10.477 4.664 96 H GLY 16 H GLY 16 7.656 11.077 4.244 97 1HA GLY 16 1HA GLY 16 6.802 13.073 2.103 98 2HA GLY 16 2HA GLY 16 6.228 11.420 2.362 99 H CYS 17 H CYS 17 6.215 14.225 4.456 100 HA CYS 17 HA CYS 17 4.172 13.592 6.122 101 1HB CYS 17 2HB CYS 17 3.782 16.142 6.389 102 2HB CYS 17 1HB CYS 17 5.466 15.673 6.310 103 1HN NH2 18 1HN NH2 18 3.459 14.020 2.845 104 2HN NH2 18 2HN NH2 18 1.690 14.152 2.946 105 1H ACE 0 1H ACE 0 -8.382 1.864 -4.392 106 2H ACE 0 2H ACE 0 -10.107 1.559 -4.068 107 3H ACE 0 3H ACE 0 -8.873 0.814 -3.030 108 H CYS 1 H CYS 1 -8.226 -1.603 -5.888 109 HA CYS 1 HA CYS 1 -6.691 -0.018 -3.679 110 1HB CYS 1 1HB CYS 1 -6.526 -2.480 -3.652 111 2HB CYS 1 2HB CYS 1 -5.851 -2.527 -5.293 112 H GLY 2 H GLY 2 -6.805 0.270 -7.222 113 1HA GLY 2 2HA GLY 2 -4.030 1.623 -7.223 114 2HA GLY 2 1HA GLY 2 -4.797 0.964 -8.633 115 H ALA 3 H ALA 3 -7.240 2.238 -8.857 116 HA ALA 3 HA ALA 3 -6.374 5.016 -9.556 117 1HB ALA 3 1HB ALA 3 -7.716 3.588 -11.081 118 2HB ALA 3 2HB ALA 3 -9.067 3.556 -9.898 119 3HB ALA 3 3HB ALA 3 -8.582 5.091 -10.672 120 H GLU 4 H GLU 4 -9.047 3.903 -7.259 121 HA GLU 4 HA GLU 4 -9.352 6.581 -6.144 122 1HB GLU 4 1HB GLU 4 -10.015 3.798 -5.083 123 2HB GLU 4 2HB GLU 4 -10.217 5.210 -4.065 124 1HG GLU 4 1HG GLU 4 -11.637 4.852 -6.797 125 2HG GLU 4 2HG GLU 4 -12.366 4.573 -5.225 126 H ALA 5 H ALA 5 -6.965 4.219 -5.432 127 HA ALA 5 HA ALA 5 -5.449 5.723 -3.219 128 1HB ALA 5 1HB ALA 5 -4.409 3.879 -5.510 129 2HB ALA 5 2HB ALA 5 -3.433 4.462 -4.202 130 3HB ALA 5 3HB ALA 5 -4.779 3.328 -3.859 131 H ALA 6 H ALA 6 -5.111 5.618 -6.919 132 HA ALA 6 HA ALA 6 -2.960 7.314 -7.033 133 1HB ALA 6 1HB ALA 6 -3.825 6.013 -8.888 134 2HB ALA 6 2HB ALA 6 -5.295 7.036 -9.001 135 3HB ALA 6 3HB ALA 6 -3.704 7.728 -9.403 136 H LYS 7 H LYS 7 -6.393 8.184 -7.401 137 HA LYS 7 HA LYS 7 -6.467 11.122 -7.430 138 1HB LYS 7 1HB LYS 7 -8.258 9.524 -8.100 139 2HB LYS 7 2HB LYS 7 -8.381 8.866 -6.476 140 1HG LYS 7 2HG LYS 7 -9.416 10.881 -5.602 141 2HG LYS 7 1HG LYS 7 -9.135 11.788 -7.085 142 1HD LYS 7 1HD LYS 7 -10.728 10.568 -8.369 143 2HD LYS 7 2HD LYS 7 -10.655 9.125 -7.417 144 1HE LYS 7 2HE LYS 7 -11.960 11.719 -6.317 145 2HE LYS 7 1HE LYS 7 -12.824 10.510 -7.284 146 1HZ LYS 7 1HZ LYS 7 -11.366 9.708 -4.741 147 2HZ LYS 7 2HZ LYS 7 -13.012 9.867 -4.842 148 3HZ LYS 7 3HZ LYS 7 -12.214 8.741 -5.669 149 H ALA 8 H ALA 8 -6.786 8.962 -4.482 150 HA ALA 8 HA ALA 8 -6.591 10.980 -2.393 151 1HB ALA 8 1HB ALA 8 -5.571 9.232 -1.049 152 2HB ALA 8 2HB ALA 8 -6.921 8.539 -2.030 153 3HB ALA 8 3HB ALA 8 -5.212 8.252 -2.482 154 H HIS 9 H HIS 9 -4.039 9.585 -4.469 155 HA HIS 9 HA HIS 9 -1.672 10.405 -2.781 156 1HB HIS 9 2HB HIS 9 -2.030 9.116 -5.539 157 2HB HIS 9 1HB HIS 9 -0.475 9.479 -4.838 158 HD1 HIS 9 HD1 HIS 9 -0.945 6.573 -5.604 159 HD2 HIS 9 HD2 HIS 9 -2.235 8.218 -1.847 160 HE1 HIS 9 HE1 HIS 9 -0.955 4.679 -3.840 161 H ALA 10 H ALA 10 -2.731 11.511 -6.113 162 HA ALA 10 HA ALA 10 -1.640 14.058 -6.203 163 1HB ALA 10 1HB ALA 10 -3.074 12.840 -7.944 164 2HB ALA 10 2HB ALA 10 -4.512 13.066 -6.929 165 3HB ALA 10 3HB ALA 10 -3.725 14.471 -7.655 166 H LYS 11 H LYS 11 -4.642 13.327 -4.414 167 HA LYS 11 HA LYS 11 -5.236 16.221 -3.734 168 1HB LYS 11 2HB LYS 11 -6.881 14.096 -3.792 169 2HB LYS 11 1HB LYS 11 -6.354 13.828 -2.154 170 1HG LYS 11 2HG LYS 11 -7.831 16.249 -3.365 171 2HG LYS 11 1HG LYS 11 -8.530 15.069 -2.286 172 1HD LYS 11 1HD LYS 11 -6.523 17.300 -1.666 173 2HD LYS 11 2HD LYS 11 -8.176 17.308 -1.209 174 1HE LYS 11 1HE LYS 11 -5.969 15.443 -0.042 175 2HE LYS 11 2HE LYS 11 -6.508 16.947 0.660 176 1HZ LYS 11 1HZ LYS 11 -7.687 14.945 1.645 177 2HZ LYS 11 2HZ LYS 11 -8.317 14.575 0.169 178 3HZ LYS 11 3HZ LYS 11 -8.781 15.959 0.925 179 H ALA 12 H ALA 12 -3.726 13.553 -1.973 180 HA ALA 12 HA ALA 12 -2.976 15.097 0.426 181 1HB ALA 12 1HB ALA 12 -1.828 12.497 -0.734 182 2HB ALA 12 2HB ALA 12 -3.179 12.650 0.438 183 3HB ALA 12 3HB ALA 12 -1.553 13.182 0.894 184 H ALA 13 H ALA 13 -0.614 13.957 -2.045 185 HA ALA 13 HA ALA 13 1.488 15.747 -1.921 186 1HB ALA 13 1HB ALA 13 1.129 14.044 -3.701 187 2HB ALA 13 2HB ALA 13 -0.079 15.088 -4.489 188 3HB ALA 13 3HB ALA 13 1.632 15.593 -4.424 189 H GLU 14 H GLU 14 -1.578 16.882 -2.936 190 HA GLU 14 HA GLU 14 -0.912 19.833 -3.211 191 1HB GLU 14 1HB GLU 14 -2.688 19.105 -4.578 192 2HB GLU 14 2HB GLU 14 -3.401 18.063 -3.400 193 1HG GLU 14 2HG GLU 14 -3.680 20.889 -2.485 194 2HG GLU 14 1HG GLU 14 -4.275 20.689 -4.115 195 H ALA 15 H ALA 15 -3.270 18.462 -0.859 196 HA ALA 15 HA ALA 15 -2.180 20.291 1.312 197 1HB ALA 15 1HB ALA 15 -4.284 19.688 2.518 198 2HB ALA 15 2HB ALA 15 -4.670 18.479 1.260 199 3HB ALA 15 3HB ALA 15 -4.600 20.203 0.847 200 H GLY 16 H GLY 16 -2.510 16.828 1.114 201 1HA GLY 16 1HA GLY 16 -1.187 16.028 3.770 202 2HA GLY 16 2HA GLY 16 -1.810 14.964 2.506 203 H CYS 17 HN CYS 17 0.531 17.531 2.354 204 HA CYS 17 HA CYS 17 1.922 16.947 0.175 205 1HB CYS 17 1HB CYS 17 4.006 18.000 1.410 206 2HB CYS 17 2HB CYS 17 2.477 18.831 1.597 207 1HN NH2 18 1HN NH2 18 1.893 14.435 0.002 208 2HN NH2 18 2HN NH2 18 3.518 13.685 0.326 209 HA PC3 20 HA PC3 20 2.799 7.351 0.009 210 HB PC3 20 HB PC3 20 0.835 1.565 -1.960 211 HC PC3 20 HC PC3 20 -5.187 3.136 -0.693 212 HD PC3 20 HD PC3 20 -3.275 8.897 1.501 213 1H8 PC3 20 1H8 PC3 20 3.705 1.619 -1.077 214 2H8 PC3 20 2H8 PC3 20 4.485 2.690 -2.264 215 3H8 PC3 20 3H8 PC3 20 3.028 1.798 -2.719 216 1H9 PC3 20 1H9 PC3 20 1.944 10.708 0.118 217 2H9 PC3 20 2H9 PC3 20 2.061 10.479 1.871 218 3H9 PC3 20 3H9 PC3 20 2.967 9.425 0.776 219 1H10 PC3 20 1H10 PC3 20 -5.710 7.875 2.852 220 2H10 PC3 20 2H10 PC3 20 -5.697 8.931 1.432 221 3H10 PC3 20 3H10 PC3 20 -6.997 7.732 1.634 222 1H11 PC3 20 1H11 PC3 20 -4.273 -0.295 -1.523 223 2H11 PC3 20 2H11 PC3 20 -5.127 1.002 -0.670 224 3H11 PC3 20 3H11 PC3 20 -5.042 1.020 -2.447 225 1H12 PC3 20 1H12 PC3 20 5.222 4.323 -0.757 226 2H12 PC3 20 2H12 PC3 20 4.646 5.404 0.460 227 1H22 PC3 20 1H22 PC3 20 4.452 6.809 -2.152 228 2H22 PC3 20 2H22 PC3 20 6.019 6.029 -2.037 229 1H14 PC3 20 1H14 PC3 20 -0.233 11.474 1.470 230 2H14 PC3 20 2H14 PC3 20 -1.904 10.971 1.244 231 1H15 PC3 20 1H15 PC3 20 -1.215 11.954 3.565 232 2H15 PC3 20 2H15 PC3 20 -0.448 10.407 3.906 233 1H16 PC3 20 1H16 PC3 20 -7.100 5.191 2.101 234 2H16 PC3 20 2H16 PC3 20 -7.658 5.153 0.455 235 1H17 PC3 20 1H17 PC3 20 -7.093 2.813 0.191 236 2H17 PC3 20 2H17 PC3 20 -5.904 2.841 1.498 237 1H18 PC3 20 1H18 PC3 20 -0.239 -0.160 -2.268 238 2H18 PC3 20 2H18 PC3 20 -1.832 -0.911 -2.289 239 2H19 PC3 20 2H19 PC3 20 -2.432 0.132 -4.416 240 1H19 PC3 20 1H19 PC3 20 -0.822 -0.535 -4.626 Start of MODEL 7 1 1H ACE 0 1H ACE 0 0.458 -5.403 0.049 2 2H ACE 0 2H ACE 0 -0.287 -3.790 0.209 3 3H ACE 0 3H ACE 0 -0.080 -4.516 -1.396 4 H CYS 1 H CYS 1 -3.637 -5.422 -0.307 5 HA CYS 1 HA CYS 1 -2.076 -2.744 -0.989 6 1HB CYS 1 2HB CYS 1 -5.065 -3.587 -1.189 7 2HB CYS 1 1HB CYS 1 -4.388 -2.024 -1.659 8 H GLY 2 H GLY 2 -3.171 -4.072 2.010 9 1HA GLY 2 1HA GLY 2 -4.093 -1.328 3.081 10 2HA GLY 2 2HA GLY 2 -4.532 -2.861 3.776 11 H ALA 3 H ALA 3 -2.146 -4.146 4.331 12 HA ALA 3 HA ALA 3 -1.112 -2.444 6.586 13 1HB ALA 3 1HB ALA 3 -0.576 -5.360 5.777 14 2HB ALA 3 2HB ALA 3 -1.825 -4.782 6.935 15 3HB ALA 3 3HB ALA 3 -0.091 -4.570 7.307 16 H GLU 4 H GLU 4 0.567 -4.094 3.754 17 HA GLU 4 HA GLU 4 3.109 -2.763 4.105 18 1HB GLU 4 2HB GLU 4 1.619 -3.633 1.653 19 2HB GLU 4 1HB GLU 4 3.271 -3.014 1.641 20 1HG GLU 4 1HG GLU 4 2.471 -5.585 3.201 21 2HG GLU 4 2HG GLU 4 3.137 -5.587 1.576 22 H ALA 5 H ALA 5 0.246 -1.680 2.467 23 HA ALA 5 HA ALA 5 1.018 1.148 1.616 24 1HB ALA 5 1HB ALA 5 -1.696 -0.095 2.526 25 2HB ALA 5 2HB ALA 5 -1.097 -0.078 0.855 26 3HB ALA 5 3HB ALA 5 -1.515 1.441 1.700 27 H ALA 6 H ALA 6 -0.629 -0.068 4.689 28 HA ALA 6 HA ALA 6 -0.577 2.441 6.192 29 1HB ALA 6 1HB ALA 6 -0.677 0.913 8.117 30 2HB ALA 6 2HB ALA 6 -0.173 -0.458 7.115 31 3HB ALA 6 3HB ALA 6 -1.749 0.336 6.792 32 H LYS 7 H LYS 7 2.010 -0.209 6.038 33 HA LYS 7 HA LYS 7 4.011 1.116 7.784 34 1HB LYS 7 2HB LYS 7 4.122 -1.270 7.093 35 2HB LYS 7 1HB LYS 7 4.056 -0.856 5.409 36 1HG LYS 7 2HG LYS 7 6.467 0.323 5.847 37 2HG LYS 7 1HG LYS 7 6.454 -0.659 7.295 38 1HD LYS 7 1HD LYS 7 7.573 -2.002 5.655 39 2HD LYS 7 2HD LYS 7 5.973 -2.725 5.781 40 1HE LYS 7 2HE LYS 7 5.278 -1.324 3.653 41 2HE LYS 7 1HE LYS 7 6.947 -0.783 3.524 42 1HZ LYS 7 1HZ LYS 7 6.490 -2.956 2.220 43 2HZ LYS 7 2HZ LYS 7 5.994 -3.673 3.537 44 3HZ LYS 7 3HZ LYS 7 7.571 -3.314 3.430 45 H ALA 8 H ALA 8 3.632 1.374 4.241 46 HA ALA 8 HA ALA 8 5.501 3.550 3.646 47 1HB ALA 8 1HB ALA 8 4.201 3.838 1.724 48 2HB ALA 8 2HB ALA 8 2.793 2.999 2.408 49 3HB ALA 8 3HB ALA 8 4.312 2.098 2.057 50 H HIS 9 H HIS 9 1.975 3.724 4.575 51 HA HIS 9 HA HIS 9 1.784 6.693 4.792 52 1HB HIS 9 2HB HIS 9 0.228 4.413 6.103 53 2HB HIS 9 1HB HIS 9 -0.322 6.068 6.052 54 HD1 HIS 9 HD1 HIS 9 -2.075 3.551 4.944 55 HD2 HIS 9 HD2 HIS 9 0.389 6.166 2.581 56 HE1 HIS 9 HE1 HIS 9 -2.802 3.378 2.457 57 H ALA 10 H ALA 10 2.070 4.683 7.952 58 HA ALA 10 HA ALA 10 3.208 6.515 9.469 59 1HB ALA 10 1HB ALA 10 4.495 4.515 10.426 60 2HB ALA 10 2HB ALA 10 4.255 3.632 8.911 61 3HB ALA 10 3HB ALA 10 2.854 4.029 9.932 62 H LYS 11 H LYS 11 5.161 4.986 6.936 63 HA LYS 11 HA LYS 11 7.760 6.238 7.728 64 1HB LYS 11 2HB LYS 11 7.689 4.132 6.404 65 2HB LYS 11 1HB LYS 11 6.822 4.933 5.106 66 1HG LYS 11 1HG LYS 11 9.114 4.633 4.399 67 2HG LYS 11 2HG LYS 11 8.719 6.329 4.511 68 1HD LYS 11 2HD LYS 11 9.829 5.961 7.063 69 2HD LYS 11 1HD LYS 11 10.654 4.672 6.245 70 1HE LYS 11 2HE LYS 11 10.616 7.699 5.494 71 2HE LYS 11 1HE LYS 11 11.931 6.879 6.338 72 1HZ LYS 11 1HZ LYS 11 12.428 6.966 3.872 73 2HZ LYS 11 2HZ LYS 11 11.001 6.218 3.533 74 3HZ LYS 11 3HZ LYS 11 12.180 5.384 4.291 75 H ALA 12 H ALA 12 5.480 7.130 5.133 76 HA ALA 12 HA ALA 12 6.641 9.750 4.638 77 1HB ALA 12 1HB ALA 12 5.220 8.833 3.003 78 2HB ALA 12 2HB ALA 12 3.834 8.625 4.135 79 3HB ALA 12 3HB ALA 12 4.334 10.242 3.595 80 H ALA 13 H ALA 13 3.520 9.448 6.372 81 HA ALA 13 HA ALA 13 3.293 11.702 7.933 82 1HB ALA 13 1HB ALA 13 2.234 10.276 9.686 83 2HB ALA 13 2HB ALA 13 3.073 8.843 9.023 84 3HB ALA 13 3HB ALA 13 1.847 9.695 8.046 85 H GLU 14 H GLU 14 5.801 9.636 8.524 86 HA GLU 14 HA GLU 14 7.061 11.132 10.906 87 1HB GLU 14 1HB GLU 14 7.091 8.657 10.921 88 2HB GLU 14 2HB GLU 14 7.927 8.582 9.397 89 1HG GLU 14 2HG GLU 14 9.998 8.793 10.395 90 2HG GLU 14 1HG GLU 14 9.537 10.215 11.314 91 H ALA 15 H ALA 15 8.530 10.077 7.782 92 HA ALA 15 HA ALA 15 10.070 12.722 7.609 93 1HB ALA 15 1HB ALA 15 11.300 10.569 7.416 94 2HB ALA 15 2HB ALA 15 10.365 10.140 5.951 95 3HB ALA 15 3HB ALA 15 11.475 11.538 5.937 96 H GLY 16 H GLY 16 7.664 11.198 5.651 97 1HA GLY 16 1HA GLY 16 7.539 13.244 3.385 98 2HA GLY 16 2HA GLY 16 6.659 11.707 3.497 99 H CYS 17 H CYS 17 4.596 12.144 3.634 100 HA CYS 17 HA CYS 17 3.666 13.072 6.241 101 1HB CYS 17 2HB CYS 17 2.161 14.960 5.387 102 2HB CYS 17 1HB CYS 17 3.786 15.324 4.779 103 1HN NH2 18 1HN NH2 18 2.237 12.818 2.954 104 2HN NH2 18 2HN NH2 18 1.019 11.595 3.377 105 1H ACE 0 1H ACE 0 -0.543 0.044 -5.395 106 2H ACE 0 2H ACE 0 -0.076 1.759 -5.388 107 3H ACE 0 3H ACE 0 -1.080 1.124 -6.718 108 H CYS 1 H CYS 1 -4.000 1.021 -4.272 109 HA CYS 1 HA CYS 1 -2.603 -0.722 -6.450 110 1HB CYS 1 1HB CYS 1 -5.034 -1.274 -4.628 111 2HB CYS 1 2HB CYS 1 -4.487 -2.330 -5.940 112 H GLY 2 H GLY 2 -5.206 1.829 -6.606 113 1HA GLY 2 2HA GLY 2 -4.732 1.801 -9.436 114 2HA GLY 2 1HA GLY 2 -6.249 0.960 -9.199 115 H ALA 3 H ALA 3 -8.048 2.330 -8.185 116 HA ALA 3 HA ALA 3 -7.756 5.155 -9.321 117 1HB ALA 3 1HB ALA 3 -10.210 3.335 -8.810 118 2HB ALA 3 2HB ALA 3 -10.224 4.921 -9.636 119 3HB ALA 3 3HB ALA 3 -9.355 3.547 -10.371 120 H GLU 4 H GLU 4 -9.561 3.779 -6.366 121 HA GLU 4 HA GLU 4 -9.683 6.369 -5.097 122 1HB GLU 4 1HB GLU 4 -10.848 4.265 -4.275 123 2HB GLU 4 2HB GLU 4 -9.338 3.712 -3.575 124 1HG GLU 4 2HG GLU 4 -10.522 6.478 -2.786 125 2HG GLU 4 1HG GLU 4 -11.146 5.001 -2.093 126 H ALA 5 H ALA 5 -7.080 4.155 -5.138 127 HA ALA 5 HA ALA 5 -4.965 5.680 -3.537 128 1HB ALA 5 1HB ALA 5 -4.556 3.312 -4.375 129 2HB ALA 5 2HB ALA 5 -4.731 3.881 -6.073 130 3HB ALA 5 3HB ALA 5 -3.374 4.443 -5.121 131 H ALA 6 H ALA 6 -5.713 5.653 -7.193 132 HA ALA 6 HA ALA 6 -3.712 7.495 -7.743 133 1HB ALA 6 1HB ALA 6 -6.463 7.020 -9.032 134 2HB ALA 6 2HB ALA 6 -4.887 6.260 -9.452 135 3HB ALA 6 3HB ALA 6 -5.188 7.989 -9.818 136 H LYS 7 H LYS 7 -7.156 8.150 -7.190 137 HA LYS 7 HA LYS 7 -7.331 11.099 -7.217 138 1HB LYS 7 1HB LYS 7 -9.218 9.362 -7.473 139 2HB LYS 7 2HB LYS 7 -8.923 8.794 -5.841 140 1HG LYS 7 1HG LYS 7 -9.664 11.040 -4.918 141 2HG LYS 7 2HG LYS 7 -10.018 11.588 -6.562 142 1HD LYS 7 2HD LYS 7 -11.685 9.643 -6.830 143 2HD LYS 7 1HD LYS 7 -11.206 9.026 -5.268 144 1HE LYS 7 1HE LYS 7 -13.308 10.086 -4.879 145 2HE LYS 7 2HE LYS 7 -12.089 11.082 -4.091 146 1HZ LYS 7 1HZ LYS 7 -13.645 12.490 -5.503 147 2HZ LYS 7 2HZ LYS 7 -13.217 11.654 -6.859 148 3HZ LYS 7 3HZ LYS 7 -12.115 12.589 -6.099 149 H ALA 8 H ALA 8 -6.992 8.877 -4.354 150 HA ALA 8 HA ALA 8 -6.564 10.871 -2.262 151 1HB ALA 8 1HB ALA 8 -5.347 9.066 -1.170 152 2HB ALA 8 2HB ALA 8 -5.323 8.105 -2.674 153 3HB ALA 8 3HB ALA 8 -6.888 8.467 -1.871 154 H HIS 9 H HIS 9 -4.268 9.364 -4.631 155 HA HIS 9 HA HIS 9 -1.760 10.391 -3.263 156 1HB HIS 9 1HB HIS 9 -2.362 8.769 -5.755 157 2HB HIS 9 2HB HIS 9 -0.755 9.206 -5.238 158 HD1 HIS 9 HD1 HIS 9 -1.456 6.207 -5.479 159 HD2 HIS 9 HD2 HIS 9 -2.250 8.446 -1.910 160 HE1 HIS 9 HE1 HIS 9 -1.438 4.547 -3.437 161 H ALA 10 H ALA 10 -3.360 11.294 -6.463 162 HA ALA 10 HA ALA 10 -2.243 13.831 -6.827 163 1HB ALA 10 1HB ALA 10 -5.183 12.826 -7.151 164 2HB ALA 10 2HB ALA 10 -3.881 12.545 -8.325 165 3HB ALA 10 3HB ALA 10 -4.488 14.194 -8.029 166 H LYS 11 H LYS 11 -4.968 13.161 -4.635 167 HA LYS 11 HA LYS 11 -5.528 16.020 -3.820 168 1HB LYS 11 2HB LYS 11 -7.217 14.233 -3.656 169 2HB LYS 11 1HB LYS 11 -6.254 13.325 -2.514 170 1HG LYS 11 1HG LYS 11 -7.320 16.187 -1.930 171 2HG LYS 11 2HG LYS 11 -8.283 14.759 -1.662 172 1HD LYS 11 2HD LYS 11 -7.407 14.522 0.426 173 2HD LYS 11 1HD LYS 11 -5.907 14.030 -0.309 174 1HE LYS 11 1HE LYS 11 -5.645 16.842 -0.466 175 2HE LYS 11 2HE LYS 11 -6.703 16.745 0.903 176 1HZ LYS 11 1HZ LYS 11 -4.121 15.120 0.711 177 2HZ LYS 11 2HZ LYS 11 -4.170 16.545 1.455 178 3HZ LYS 11 3HZ LYS 11 -4.987 15.240 2.055 179 H ALA 12 H ALA 12 -3.747 13.394 -2.276 180 HA ALA 12 HA ALA 12 -2.326 14.815 -0.246 181 1HB ALA 12 1HB ALA 12 -2.265 12.352 -0.531 182 2HB ALA 12 2HB ALA 12 -0.629 13.010 -0.415 183 3HB ALA 12 3HB ALA 12 -1.269 12.509 -2.000 184 H ALA 13 H ALA 13 -0.552 14.111 -3.173 185 HA ALA 13 HA ALA 13 1.317 16.209 -3.440 186 1HB ALA 13 1HB ALA 13 1.106 15.848 -5.914 187 2HB ALA 13 2HB ALA 13 -0.496 15.097 -5.671 188 3HB ALA 13 3HB ALA 13 0.970 14.312 -5.023 189 H GLU 14 H GLU 14 -1.949 16.863 -3.694 190 HA GLU 14 HA GLU 14 -1.702 19.825 -4.495 191 1HB GLU 14 2HB GLU 14 -3.507 18.775 -5.566 192 2HB GLU 14 1HB GLU 14 -4.056 17.892 -4.177 193 1HG GLU 14 1HG GLU 14 -4.325 20.950 -4.100 194 2HG GLU 14 2HG GLU 14 -5.402 20.024 -5.118 195 H ALA 15 H ALA 15 -3.708 18.609 -1.829 196 HA ALA 15 HA ALA 15 -2.500 20.671 0.047 197 1HB ALA 15 1HB ALA 15 -4.904 18.785 0.405 198 2HB ALA 15 2HB ALA 15 -4.954 20.431 -0.248 199 3HB ALA 15 3HB ALA 15 -4.488 20.169 1.453 200 H GLY 16 H GLY 16 -2.150 17.339 -0.152 201 1HA GLY 16 2HA GLY 16 -0.971 16.720 2.625 202 2HA GLY 16 1HA GLY 16 -1.260 15.554 1.346 203 H CYS 17 HN CYS 17 0.559 14.843 0.631 204 HA CYS 17 HA CYS 17 2.055 16.616 -1.117 205 1HB CYS 17 1HB CYS 17 4.387 16.259 -0.057 206 2HB CYS 17 2HB CYS 17 3.320 16.979 1.161 207 1HN NH2 18 1HN NH2 18 2.713 12.632 -1.557 208 2HN NH2 18 2HN NH2 18 2.006 13.202 0.051 209 HA PC3 20 HA PC3 20 -1.077 9.899 1.225 210 HB PC3 20 HB PC3 20 -6.010 5.779 0.639 211 HC PC3 20 HC PC3 20 -1.998 1.271 -1.465 212 HD PC3 20 HD PC3 20 2.929 5.304 -0.757 213 1H8 PC3 20 1H8 PC3 20 -6.586 9.454 1.547 214 2H8 PC3 20 2H8 PC3 20 -6.597 7.957 2.511 215 3H8 PC3 20 3H8 PC3 20 -6.948 7.901 0.774 216 1H9 PC3 20 1H9 PC3 20 1.861 10.195 2.182 217 2H9 PC3 20 2H9 PC3 20 0.993 10.964 0.835 218 3H9 PC3 20 3H9 PC3 20 2.705 10.533 0.655 219 1H10 PC3 20 1H10 PC3 20 3.558 3.428 -2.510 220 2H10 PC3 20 2H10 PC3 20 3.862 2.885 -0.847 221 3H10 PC3 20 3H10 PC3 20 3.387 1.714 -2.093 222 1H11 PC3 20 1H11 PC3 20 -5.369 0.911 -2.109 223 2H11 PC3 20 2H11 PC3 20 -3.737 0.408 -1.568 224 3H11 PC3 20 3H11 PC3 20 -5.107 0.378 -0.432 225 1H12 PC3 20 1H12 PC3 20 -4.883 10.812 2.044 226 2H12 PC3 20 2H12 PC3 20 -3.786 11.155 0.756 227 1H22 PC3 20 1H22 PC3 20 -2.213 10.518 3.226 228 2H22 PC3 20 2H22 PC3 20 -3.497 11.627 3.626 229 1H14 PC3 20 1H14 PC3 20 4.238 7.362 -0.696 230 2H14 PC3 20 2H14 PC3 20 4.238 8.701 0.433 231 1H15 PC3 20 1H15 PC3 20 3.548 5.875 1.475 232 2H15 PC3 20 2H15 PC3 20 4.092 7.204 2.388 233 1H16 PC3 20 1H16 PC3 20 1.320 0.804 -3.191 234 2H16 PC3 20 2H16 PC3 20 -0.303 0.446 -2.677 235 1H17 PC3 20 1H17 PC3 20 0.729 -0.516 -0.456 236 2H17 PC3 20 2H17 PC3 20 2.307 -0.327 -1.215 237 1H18 PC3 20 1H18 PC3 20 -7.414 3.633 -0.422 238 2H18 PC3 20 2H18 PC3 20 -6.901 2.050 0.136 239 2H19 PC3 20 2H19 PC3 20 -7.162 4.616 1.721 240 1H19 PC3 20 1H19 PC3 20 -7.662 3.000 2.159 Start of MODEL 8 1 1H ACE 0 1H ACE 0 -4.616 -6.076 -0.090 2 2H ACE 0 2H ACE 0 -5.914 -7.157 0.476 3 3H ACE 0 3H ACE 0 -6.276 -5.915 -0.750 4 H CYS 1 H CYS 1 -6.029 -3.373 2.102 5 HA CYS 1 HA CYS 1 -5.331 -3.649 -0.956 6 1HB CYS 1 2HB CYS 1 -5.757 -1.220 0.948 7 2HB CYS 1 1HB CYS 1 -5.066 -1.061 -0.652 8 H GLY 2 H GLY 2 -3.269 -3.907 1.923 9 1HA GLY 2 2HA GLY 2 -0.792 -4.100 0.660 10 2HA GLY 2 1HA GLY 2 -1.079 -2.376 0.563 11 H ALA 3 H ALA 3 -0.410 -4.987 2.955 12 HA ALA 3 HA ALA 3 -0.106 -3.070 5.184 13 1HB ALA 3 1HB ALA 3 1.108 -5.852 4.751 14 2HB ALA 3 2HB ALA 3 -0.489 -5.477 5.501 15 3HB ALA 3 3HB ALA 3 1.019 -4.937 6.290 16 H GLU 4 H GLU 4 2.323 -4.234 2.754 17 HA GLU 4 HA GLU 4 4.512 -2.526 3.673 18 1HB GLU 4 1HB GLU 4 3.752 -3.589 0.990 19 2HB GLU 4 2HB GLU 4 5.133 -2.508 1.243 20 1HG GLU 4 1HG GLU 4 4.893 -5.272 2.612 21 2HG GLU 4 2HG GLU 4 5.888 -4.922 1.206 22 H ALA 5 H ALA 5 1.768 -1.793 1.617 23 HA ALA 5 HA ALA 5 2.283 1.167 1.036 24 1HB ALA 5 1HB ALA 5 -0.148 1.228 0.588 25 2HB ALA 5 2HB ALA 5 -0.427 -0.301 1.377 26 3HB ALA 5 3HB ALA 5 0.492 -0.281 -0.146 27 H ALA 6 H ALA 6 0.282 -0.488 3.666 28 HA ALA 6 HA ALA 6 -0.260 1.869 5.333 29 1HB ALA 6 1HB ALA 6 -0.524 0.133 7.051 30 2HB ALA 6 2HB ALA 6 0.363 -1.050 6.074 31 3HB ALA 6 3HB ALA 6 -1.221 -0.440 5.492 32 H LYS 7 H LYS 7 2.595 -0.464 5.467 33 HA LYS 7 HA LYS 7 4.099 0.888 7.618 34 1HB LYS 7 1HB LYS 7 4.276 -1.463 6.790 35 2HB LYS 7 2HB LYS 7 4.839 -0.924 5.219 36 1HG LYS 7 2HG LYS 7 7.003 -0.281 6.056 37 2HG LYS 7 1HG LYS 7 6.508 -0.391 7.746 38 1HD LYS 7 2HD LYS 7 6.349 -2.767 7.750 39 2HD LYS 7 1HD LYS 7 6.095 -2.930 6.043 40 1HE LYS 7 2HE LYS 7 8.847 -2.031 7.178 41 2HE LYS 7 1HE LYS 7 8.368 -3.732 7.023 42 1HZ LYS 7 1HZ LYS 7 7.883 -3.390 4.613 43 2HZ LYS 7 2HZ LYS 7 9.443 -3.025 4.852 44 3HZ LYS 7 3HZ LYS 7 8.283 -1.863 4.627 45 H ALA 8 H ALA 8 4.432 1.328 4.032 46 HA ALA 8 HA ALA 8 6.105 3.699 3.987 47 1HB ALA 8 1HB ALA 8 3.760 3.022 2.201 48 2HB ALA 8 2HB ALA 8 5.449 2.423 2.049 49 3HB ALA 8 3HB ALA 8 5.087 4.180 1.889 50 H HIS 9 H HIS 9 2.464 3.505 4.286 51 HA HIS 9 HA HIS 9 1.942 6.422 4.579 52 1HB HIS 9 2HB HIS 9 0.445 3.942 5.549 53 2HB HIS 9 1HB HIS 9 -0.252 5.538 5.472 54 HD1 HIS 9 HD1 HIS 9 -1.591 2.970 4.073 55 HD2 HIS 9 HD2 HIS 9 0.926 5.862 2.108 56 HE1 HIS 9 HE1 HIS 9 -2.012 2.839 1.535 57 H ALA 10 H ALA 10 1.907 4.273 7.656 58 HA ALA 10 HA ALA 10 2.637 6.094 9.437 59 1HB ALA 10 1HB ALA 10 3.856 4.102 10.505 60 2HB ALA 10 2HB ALA 10 2.357 3.568 9.706 61 3HB ALA 10 3HB ALA 10 3.932 3.302 8.929 62 H LYS 11 H LYS 11 5.090 4.822 7.223 63 HA LYS 11 HA LYS 11 7.441 6.182 8.514 64 1HB LYS 11 2HB LYS 11 7.391 4.091 6.903 65 2HB LYS 11 1HB LYS 11 7.374 5.223 5.582 66 1HG LYS 11 2HG LYS 11 9.551 5.351 7.795 67 2HG LYS 11 1HG LYS 11 9.569 4.055 6.650 68 1HD LYS 11 1HD LYS 11 11.107 5.554 5.745 69 2HD LYS 11 2HD LYS 11 9.709 5.659 4.705 70 1HE LYS 11 2HE LYS 11 10.742 7.890 5.045 71 2HE LYS 11 1HE LYS 11 9.094 7.880 5.596 72 1HZ LYS 11 1HZ LYS 11 11.514 7.664 7.474 73 2HZ LYS 11 2HZ LYS 11 10.017 7.482 7.995 74 3HZ LYS 11 3HZ LYS 11 10.426 8.888 7.437 75 H ALA 12 H ALA 12 5.473 7.024 5.657 76 HA ALA 12 HA ALA 12 6.501 9.673 5.173 77 1HB ALA 12 1HB ALA 12 4.955 8.327 3.696 78 2HB ALA 12 2HB ALA 12 4.410 9.992 3.908 79 3HB ALA 12 3HB ALA 12 3.600 8.660 4.791 80 H ALA 13 H ALA 13 3.444 9.144 6.817 81 HA ALA 13 HA ALA 13 2.991 11.443 8.446 82 1HB ALA 13 1HB ALA 13 1.838 9.877 10.010 83 2HB ALA 13 2HB ALA 13 1.557 9.407 8.314 84 3HB ALA 13 3HB ALA 13 2.729 8.503 9.305 85 H GLU 14 H GLU 14 5.489 9.301 9.071 86 HA GLU 14 HA GLU 14 6.564 10.609 11.632 87 1HB GLU 14 2HB GLU 14 6.812 8.294 11.662 88 2HB GLU 14 1HB GLU 14 7.283 8.127 10.010 89 1HG GLU 14 2HG GLU 14 9.335 9.580 11.739 90 2HG GLU 14 1HG GLU 14 9.016 7.908 12.156 91 H ALA 15 H ALA 15 8.456 10.008 8.653 92 HA ALA 15 HA ALA 15 9.543 12.877 8.828 93 1HB ALA 15 1HB ALA 15 11.395 12.160 7.438 94 2HB ALA 15 2HB ALA 15 11.145 10.937 8.698 95 3HB ALA 15 3HB ALA 15 10.592 10.637 7.013 96 H GLY 16 H GLY 16 7.639 11.172 6.533 97 1HA GLY 16 2HA GLY 16 7.670 13.124 4.200 98 2HA GLY 16 1HA GLY 16 6.727 11.650 4.370 99 H CYS 17 H CYS 17 4.775 11.973 4.579 100 HA CYS 17 HA CYS 17 3.475 12.790 6.846 101 1HB CYS 17 1HB CYS 17 2.455 11.550 4.813 102 2HB CYS 17 2HB CYS 17 1.419 12.935 4.979 103 1HN NH2 18 1HN NH2 18 4.545 15.069 4.502 104 2HN NH2 18 2HN NH2 18 3.678 16.515 5.066 105 1H ACE 0 1H ACE 0 -11.030 -2.007 -4.587 106 2H ACE 0 2H ACE 0 -10.624 -1.767 -6.321 107 3H ACE 0 3H ACE 0 -11.637 -0.581 -5.461 108 H CYS 1 H CYS 1 -8.563 -2.174 -5.036 109 HA CYS 1 HA CYS 1 -7.312 0.110 -3.399 110 1HB CYS 1 1HB CYS 1 -6.009 -2.440 -4.613 111 2HB CYS 1 2HB CYS 1 -5.375 -1.425 -3.323 112 H GLY 2 H GLY 2 -7.562 -0.044 -6.873 113 1HA GLY 2 2HA GLY 2 -4.838 1.291 -7.322 114 2HA GLY 2 1HA GLY 2 -5.886 0.708 -8.583 115 H ALA 3 H ALA 3 -8.332 2.094 -7.968 116 HA ALA 3 HA ALA 3 -7.572 4.845 -8.925 117 1HB ALA 3 1HB ALA 3 -9.398 3.534 -9.991 118 2HB ALA 3 2HB ALA 3 -10.017 5.047 -9.273 119 3HB ALA 3 3HB ALA 3 -10.303 3.496 -8.437 120 H GLU 4 H GLU 4 -9.451 3.720 -5.909 121 HA GLU 4 HA GLU 4 -9.230 6.381 -4.754 122 1HB GLU 4 2HB GLU 4 -9.853 3.670 -3.572 123 2HB GLU 4 1HB GLU 4 -9.486 5.010 -2.501 124 1HG GLU 4 2HG GLU 4 -11.793 5.004 -4.562 125 2HG GLU 4 1HG GLU 4 -11.953 4.909 -2.816 126 H ALA 5 H ALA 5 -6.877 3.918 -4.823 127 HA ALA 5 HA ALA 5 -4.707 5.358 -3.172 128 1HB ALA 5 1HB ALA 5 -4.515 3.538 -5.695 129 2HB ALA 5 2HB ALA 5 -3.129 4.105 -4.802 130 3HB ALA 5 3HB ALA 5 -4.298 2.984 -4.014 131 H ALA 6 H ALA 6 -5.537 5.338 -6.788 132 HA ALA 6 HA ALA 6 -3.473 7.069 -7.470 133 1HB ALA 6 1HB ALA 6 -6.239 6.696 -8.744 134 2HB ALA 6 2HB ALA 6 -4.758 5.725 -9.036 135 3HB ALA 6 3HB ALA 6 -4.838 7.442 -9.556 136 H LYS 7 H LYS 7 -6.925 7.811 -6.965 137 HA LYS 7 HA LYS 7 -7.145 10.708 -6.928 138 1HB LYS 7 1HB LYS 7 -8.957 8.955 -7.085 139 2HB LYS 7 2HB LYS 7 -8.693 8.464 -5.437 140 1HG LYS 7 2HG LYS 7 -9.574 11.335 -6.151 141 2HG LYS 7 1HG LYS 7 -10.710 10.005 -6.078 142 1HD LYS 7 1HD LYS 7 -10.744 9.772 -3.835 143 2HD LYS 7 2HD LYS 7 -9.059 9.989 -3.582 144 1HE LYS 7 2HE LYS 7 -11.064 12.310 -4.109 145 2HE LYS 7 1HE LYS 7 -10.517 11.766 -2.515 146 1HZ LYS 7 1HZ LYS 7 -8.629 12.760 -4.676 147 2HZ LYS 7 2HZ LYS 7 -9.001 13.626 -3.321 148 3HZ LYS 7 3HZ LYS 7 -8.145 12.209 -3.259 149 H ALA 8 H ALA 8 -6.555 8.566 -4.011 150 HA ALA 8 HA ALA 8 -5.982 10.577 -1.999 151 1HB ALA 8 1HB ALA 8 -4.559 7.929 -2.458 152 2HB ALA 8 2HB ALA 8 -6.106 8.186 -1.579 153 3HB ALA 8 3HB ALA 8 -4.593 8.944 -0.984 154 H HIS 9 H HIS 9 -3.884 9.281 -4.654 155 HA HIS 9 HA HIS 9 -1.291 10.427 -3.571 156 1HB HIS 9 2HB HIS 9 -2.094 8.839 -6.042 157 2HB HIS 9 1HB HIS 9 -0.453 9.338 -5.691 158 HD1 HIS 9 HD1 HIS 9 -0.837 6.318 -5.984 159 HD2 HIS 9 HD2 HIS 9 -1.548 8.388 -2.257 160 HE1 HIS 9 HE1 HIS 9 -0.891 4.581 -4.075 161 H ALA 10 H ALA 10 -3.213 11.279 -6.556 162 HA ALA 10 HA ALA 10 -2.421 13.913 -6.891 163 1HB ALA 10 1HB ALA 10 -5.304 12.720 -6.898 164 2HB ALA 10 2HB ALA 10 -4.143 12.594 -8.242 165 3HB ALA 10 3HB ALA 10 -4.811 14.181 -7.773 166 H LYS 11 H LYS 11 -4.692 12.919 -4.367 167 HA LYS 11 HA LYS 11 -5.397 15.621 -3.282 168 1HB LYS 11 1HB LYS 11 -6.752 13.725 -2.697 169 2HB LYS 11 2HB LYS 11 -5.427 12.928 -1.884 170 1HG LYS 11 1HG LYS 11 -7.216 13.980 -0.365 171 2HG LYS 11 2HG LYS 11 -5.543 14.181 0.021 172 1HD LYS 11 1HD LYS 11 -6.798 16.239 0.504 173 2HD LYS 11 2HD LYS 11 -5.458 16.479 -0.570 174 1HE LYS 11 1HE LYS 11 -7.263 16.432 -2.564 175 2HE LYS 11 2HE LYS 11 -8.481 16.572 -1.299 176 1HZ LYS 11 1HZ LYS 11 -7.566 18.788 -0.723 177 2HZ LYS 11 2HZ LYS 11 -7.337 18.745 -2.363 178 3HZ LYS 11 3HZ LYS 11 -6.108 18.439 -1.415 179 H ALA 12 H ALA 12 -3.048 13.342 -1.863 180 HA ALA 12 HA ALA 12 -1.367 14.969 -0.510 181 1HB ALA 12 1HB ALA 12 -0.584 12.667 -2.392 182 2HB ALA 12 2HB ALA 12 -0.993 12.579 -0.667 183 3HB ALA 12 3HB ALA 12 0.522 13.354 -1.190 184 H ALA 13 H ALA 13 -0.282 14.397 -3.827 185 HA ALA 13 HA ALA 13 1.295 16.784 -4.297 186 1HB ALA 13 1HB ALA 13 0.939 16.077 -6.703 187 2HB ALA 13 2HB ALA 13 -0.410 15.036 -6.207 188 3HB ALA 13 3HB ALA 13 1.250 14.658 -5.678 189 H GLU 14 H GLU 14 -2.049 16.976 -3.739 190 HA GLU 14 HA GLU 14 -2.397 19.479 -5.565 191 1HB GLU 14 2HB GLU 14 -4.202 17.877 -5.718 192 2HB GLU 14 1HB GLU 14 -4.394 17.821 -3.976 193 1HG GLU 14 2HG GLU 14 -4.999 20.501 -4.373 194 2HG GLU 14 1HG GLU 14 -5.410 19.903 -5.963 195 H ALA 15 H ALA 15 -3.044 18.589 -2.162 196 HA ALA 15 HA ALA 15 -2.026 21.375 -1.239 197 1HB ALA 15 1HB ALA 15 -3.738 19.214 0.122 198 2HB ALA 15 2HB ALA 15 -4.357 20.733 -0.654 199 3HB ALA 15 3HB ALA 15 -3.290 20.809 0.791 200 H GLY 16 H GLY 16 -0.445 19.163 -1.876 201 1HA GLY 16 2HA GLY 16 1.429 17.800 -1.494 202 2HA GLY 16 1HA GLY 16 2.195 19.126 -0.771 203 H CYS 17 HN CYS 17 0.095 16.885 -0.384 204 HA CYS 17 HA CYS 17 -1.292 15.911 1.250 205 1HB CYS 17 1HB CYS 17 -0.111 14.017 2.378 206 2HB CYS 17 2HB CYS 17 0.640 14.270 0.809 207 1HN NH2 18 1HN NH2 18 -1.090 18.198 4.210 208 2HN NH2 18 2HN NH2 18 -1.105 18.452 2.394 209 HA PC3 20 HA PC3 20 -3.995 2.188 -1.473 210 HB PC3 20 HB PC3 20 -4.073 7.992 1.325 211 HC PC3 20 HC PC3 20 2.126 8.668 0.102 212 HD PC3 20 HD PC3 20 2.346 2.715 -2.266 213 1H8 PC3 20 1H8 PC3 20 -6.288 7.461 0.985 214 2H8 PC3 20 2H8 PC3 20 -6.423 6.090 2.120 215 3H8 PC3 20 3H8 PC3 20 -7.295 6.064 0.574 216 1H9 PC3 20 1H9 PC3 20 -2.918 0.507 -3.787 217 2H9 PC3 20 2H9 PC3 20 -1.835 -0.655 -2.988 218 3H9 PC3 20 3H9 PC3 20 -3.192 0.031 -2.088 219 1H10 PC3 20 1H10 PC3 20 4.812 3.393 -1.322 220 2H10 PC3 20 2H10 PC3 20 5.520 4.899 -1.934 221 3H10 PC3 20 3H10 PC3 20 4.445 3.956 -2.976 222 1H11 PC3 20 1H11 PC3 20 1.564 10.537 0.662 223 2H11 PC3 20 2H11 PC3 20 1.087 10.383 2.372 224 3H11 PC3 20 3H11 PC3 20 0.191 11.472 1.292 225 1H12 PC3 20 1H12 PC3 20 -7.186 3.647 -0.141 226 2H12 PC3 20 2H12 PC3 20 -6.074 2.414 -0.669 227 1H22 PC3 20 1H22 PC3 20 -6.908 1.742 1.533 228 2H22 PC3 20 2H22 PC3 20 -6.603 3.319 2.232 229 1H14 PC3 20 1H14 PC3 20 1.399 0.063 -3.169 230 2H14 PC3 20 2H14 PC3 20 0.042 0.184 -4.251 231 1H15 PC3 20 1H15 PC3 20 1.713 1.004 -5.632 232 2H15 PC3 20 2H15 PC3 20 2.617 1.753 -4.352 233 1H16 PC3 20 1H16 PC3 20 5.470 6.557 -0.380 234 2H16 PC3 20 2H16 PC3 20 4.927 7.784 -1.485 235 1H17 PC3 20 1H17 PC3 20 3.944 7.865 1.434 236 2H17 PC3 20 2H17 PC3 20 4.155 9.210 0.298 237 1H18 PC3 20 1H18 PC3 20 -2.437 9.531 3.287 238 2H18 PC3 20 2H18 PC3 20 -1.821 10.986 2.533 239 2H19 PC3 20 2H19 PC3 20 -4.448 9.614 1.696 240 1H19 PC3 20 1H19 PC3 20 -4.317 10.959 2.814 Start of MODEL 9 1 1H ACE 0 1H ACE 0 -6.048 -7.182 0.516 2 2H ACE 0 2H ACE 0 -6.463 -5.943 -0.695 3 3H ACE 0 3H ACE 0 -4.778 -6.091 -0.096 4 H CYS 1 H CYS 1 -6.141 -3.402 2.147 5 HA CYS 1 HA CYS 1 -5.514 -3.691 -0.929 6 1HB CYS 1 2HB CYS 1 -6.058 -1.281 0.952 7 2HB CYS 1 1HB CYS 1 -5.274 -1.072 -0.595 8 H GLY 2 H GLY 2 -3.367 -3.878 1.901 9 1HA GLY 2 2HA GLY 2 -0.939 -3.930 0.493 10 2HA GLY 2 1HA GLY 2 -1.290 -2.218 0.541 11 H ALA 3 H ALA 3 -0.422 -4.976 2.685 12 HA ALA 3 HA ALA 3 0.006 -3.214 5.030 13 1HB ALA 3 1HB ALA 3 1.183 -5.960 4.324 14 2HB ALA 3 2HB ALA 3 -0.364 -5.648 5.195 15 3HB ALA 3 3HB ALA 3 1.192 -5.165 5.927 16 H GLU 4 H GLU 4 2.305 -4.229 2.393 17 HA GLU 4 HA GLU 4 4.557 -2.613 3.300 18 1HB GLU 4 1HB GLU 4 3.676 -3.431 0.563 19 2HB GLU 4 2HB GLU 4 5.148 -2.512 0.954 20 1HG GLU 4 1HG GLU 4 5.761 -4.493 2.626 21 2HG GLU 4 2HG GLU 4 4.554 -5.436 1.757 22 H ALA 5 H ALA 5 1.769 -1.737 1.378 23 HA ALA 5 HA ALA 5 2.209 1.252 0.943 24 1HB ALA 5 1HB ALA 5 -0.433 -0.303 1.396 25 2HB ALA 5 2HB ALA 5 -0.271 1.293 0.724 26 3HB ALA 5 3HB ALA 5 0.359 -0.124 -0.187 27 H ALA 6 H ALA 6 0.437 -0.569 3.627 28 HA ALA 6 HA ALA 6 -0.021 1.704 5.436 29 1HB ALA 6 1HB ALA 6 -0.194 -0.099 7.084 30 2HB ALA 6 2HB ALA 6 0.632 -1.242 6.017 31 3HB ALA 6 3HB ALA 6 -0.976 -0.611 5.546 32 H LYS 7 H LYS 7 2.830 -0.637 5.302 33 HA LYS 7 HA LYS 7 4.477 0.651 7.353 34 1HB LYS 7 1HB LYS 7 4.604 -1.668 5.925 35 2HB LYS 7 2HB LYS 7 5.585 -0.762 4.823 36 1HG LYS 7 2HG LYS 7 6.136 -1.184 7.848 37 2HG LYS 7 1HG LYS 7 6.677 -2.261 6.568 38 1HD LYS 7 1HD LYS 7 7.912 -0.236 5.496 39 2HD LYS 7 2HD LYS 7 7.614 0.664 6.969 40 1HE LYS 7 2HE LYS 7 9.131 -2.062 6.745 41 2HE LYS 7 1HE LYS 7 9.920 -0.496 6.809 42 1HZ LYS 7 1HZ LYS 7 9.793 -1.501 9.106 43 2HZ LYS 7 2HZ LYS 7 8.159 -1.590 9.020 44 3HZ LYS 7 3HZ LYS 7 8.882 -0.128 9.086 45 H ALA 8 H ALA 8 4.488 1.334 3.813 46 HA ALA 8 HA ALA 8 6.126 3.723 3.755 47 1HB ALA 8 1HB ALA 8 4.943 4.307 1.779 48 2HB ALA 8 2HB ALA 8 3.659 3.115 2.127 49 3HB ALA 8 3HB ALA 8 5.333 2.547 1.805 50 H HIS 9 H HIS 9 2.527 3.426 4.318 51 HA HIS 9 HA HIS 9 1.964 6.297 4.849 52 1HB HIS 9 2HB HIS 9 0.596 3.730 5.763 53 2HB HIS 9 1HB HIS 9 -0.123 5.314 5.866 54 HD1 HIS 9 HD1 HIS 9 -1.553 2.844 4.371 55 HD2 HIS 9 HD2 HIS 9 0.772 5.922 2.484 56 HE1 HIS 9 HE1 HIS 9 -2.066 2.832 1.836 57 H ALA 10 H ALA 10 2.211 3.965 7.788 58 HA ALA 10 HA ALA 10 3.066 5.684 9.586 59 1HB ALA 10 1HB ALA 10 4.428 2.986 8.813 60 2HB ALA 10 2HB ALA 10 4.462 3.712 10.432 61 3HB ALA 10 3HB ALA 10 2.922 3.148 9.745 62 H LYS 11 H LYS 11 5.405 4.635 7.136 63 HA LYS 11 HA LYS 11 7.806 6.063 8.254 64 1HB LYS 11 2HB LYS 11 8.001 4.129 6.748 65 2HB LYS 11 1HB LYS 11 7.122 4.931 5.471 66 1HG LYS 11 1HG LYS 11 9.675 6.300 6.426 67 2HG LYS 11 2HG LYS 11 9.909 4.771 5.620 68 1HD LYS 11 1HD LYS 11 8.248 7.071 4.364 69 2HD LYS 11 2HD LYS 11 9.987 6.972 4.211 70 1HE LYS 11 2HE LYS 11 9.774 4.689 3.052 71 2HE LYS 11 1HE LYS 11 8.008 4.792 3.208 72 1HZ LYS 11 1HZ LYS 11 9.306 7.165 1.900 73 2HZ LYS 11 2HZ LYS 11 9.006 5.807 0.978 74 3HZ LYS 11 3HZ LYS 11 7.853 6.595 1.711 75 H ALA 12 H ALA 12 5.535 6.947 5.726 76 HA ALA 12 HA ALA 12 6.462 9.746 5.398 77 1HB ALA 12 1HB ALA 12 4.484 9.927 3.949 78 2HB ALA 12 2HB ALA 12 3.826 8.379 4.562 79 3HB ALA 12 3HB ALA 12 5.336 8.425 3.604 80 H ALA 13 H ALA 13 3.160 9.008 6.671 81 HA ALA 13 HA ALA 13 2.531 10.991 8.421 82 1HB ALA 13 1HB ALA 13 1.331 8.825 8.146 83 2HB ALA 13 2HB ALA 13 2.518 8.037 9.223 84 3HB ALA 13 3HB ALA 13 1.433 9.302 9.861 85 H GLU 14 H GLU 14 5.161 9.137 9.189 86 HA GLU 14 HA GLU 14 5.832 10.490 11.879 87 1HB GLU 14 1HB GLU 14 6.320 7.999 11.458 88 2HB GLU 14 2HB GLU 14 7.512 8.474 10.273 89 1HG GLU 14 1HG GLU 14 8.873 8.130 12.162 90 2HG GLU 14 2HG GLU 14 8.618 9.859 12.343 91 H ALA 15 H ALA 15 7.750 10.167 8.797 92 HA ALA 15 HA ALA 15 8.834 13.016 9.203 93 1HB ALA 15 1HB ALA 15 10.504 12.394 7.461 94 2HB ALA 15 2HB ALA 15 9.688 10.829 7.202 95 3HB ALA 15 3HB ALA 15 10.455 11.196 8.770 96 H GLY 16 H GLY 16 7.100 11.406 6.647 97 1HA GLY 16 1HA GLY 16 6.545 13.881 4.942 98 2HA GLY 16 2HA GLY 16 6.256 12.180 4.496 99 H CYS 17 H CYS 17 4.218 12.017 4.176 100 HA CYS 17 HA CYS 17 2.499 12.007 6.623 101 1HB CYS 17 2HB CYS 17 0.624 13.345 5.524 102 2HB CYS 17 1HB CYS 17 2.074 14.334 5.302 103 1HN NH2 18 1HN NH2 18 2.827 11.467 3.180 104 2HN NH2 18 2HN NH2 18 1.958 9.918 3.100 105 1H ACE 0 1H ACE 0 -9.938 1.330 -4.860 106 2H ACE 0 2H ACE 0 -11.352 0.563 -4.101 107 3H ACE 0 3H ACE 0 -9.822 0.658 -3.201 108 H CYS 1 H CYS 1 -8.556 -2.166 -5.372 109 HA CYS 1 HA CYS 1 -7.613 0.143 -3.498 110 1HB CYS 1 2HB CYS 1 -6.057 -2.230 -4.745 111 2HB CYS 1 1HB CYS 1 -5.540 -1.192 -3.432 112 H GLY 2 H GLY 2 -7.834 -0.014 -7.000 113 1HA GLY 2 1HA GLY 2 -5.142 1.297 -7.480 114 2HA GLY 2 2HA GLY 2 -6.249 0.783 -8.718 115 H ALA 3 H ALA 3 -8.500 2.321 -8.500 116 HA ALA 3 HA ALA 3 -7.606 5.115 -8.994 117 1HB ALA 3 1HB ALA 3 -10.018 5.518 -9.327 118 2HB ALA 3 2HB ALA 3 -10.416 3.913 -8.649 119 3HB ALA 3 3HB ALA 3 -9.495 4.047 -10.190 120 H GLU 4 H GLU 4 -9.179 3.644 -6.132 121 HA GLU 4 HA GLU 4 -9.317 6.079 -4.507 122 1HB GLU 4 1HB GLU 4 -10.499 3.998 -3.927 123 2HB GLU 4 2HB GLU 4 -9.007 3.077 -3.842 124 1HG GLU 4 2HG GLU 4 -10.392 3.961 -1.648 125 2HG GLU 4 1HG GLU 4 -8.710 3.503 -1.631 126 H ALA 5 H ALA 5 -6.696 3.844 -4.858 127 HA ALA 5 HA ALA 5 -4.522 5.334 -3.301 128 1HB ALA 5 1HB ALA 5 -2.994 4.172 -5.051 129 2HB ALA 5 2HB ALA 5 -4.417 3.601 -5.886 130 3HB ALA 5 3HB ALA 5 -4.103 3.002 -4.238 131 H ALA 6 H ALA 6 -5.548 5.452 -6.841 132 HA ALA 6 HA ALA 6 -3.531 7.271 -7.511 133 1HB ALA 6 1HB ALA 6 -6.339 6.956 -8.697 134 2HB ALA 6 2HB ALA 6 -4.951 7.728 -9.520 135 3HB ALA 6 3HB ALA 6 -4.881 5.974 -9.093 136 H LYS 7 H LYS 7 -6.977 7.903 -6.750 137 HA LYS 7 HA LYS 7 -7.094 10.818 -6.674 138 1HB LYS 7 2HB LYS 7 -9.131 9.340 -6.655 139 2HB LYS 7 1HB LYS 7 -8.725 8.728 -5.084 140 1HG LYS 7 2HG LYS 7 -10.590 10.480 -5.173 141 2HG LYS 7 1HG LYS 7 -9.403 10.682 -3.929 142 1HD LYS 7 1HD LYS 7 -8.810 12.231 -6.491 143 2HD LYS 7 2HD LYS 7 -10.311 12.669 -5.742 144 1HE LYS 7 1HE LYS 7 -9.385 13.606 -3.809 145 2HE LYS 7 2HE LYS 7 -7.985 12.567 -3.775 146 1HZ LYS 7 1HZ LYS 7 -8.184 14.597 -6.050 147 2HZ LYS 7 2HZ LYS 7 -7.633 15.118 -4.669 148 3HZ LYS 7 3HZ LYS 7 -6.851 13.936 -5.414 149 H ALA 8 H ALA 8 -6.654 8.665 -3.760 150 HA ALA 8 HA ALA 8 -5.846 10.541 -1.750 151 1HB ALA 8 1HB ALA 8 -4.421 8.735 -0.993 152 2HB ALA 8 2HB ALA 8 -4.628 7.843 -2.512 153 3HB ALA 8 3HB ALA 8 -6.051 8.138 -1.458 154 H HIS 9 H HIS 9 -3.826 9.289 -4.467 155 HA HIS 9 HA HIS 9 -1.208 10.388 -3.369 156 1HB HIS 9 1HB HIS 9 -2.036 8.754 -5.805 157 2HB HIS 9 2HB HIS 9 -0.385 9.232 -5.466 158 HD1 HIS 9 HD1 HIS 9 -0.950 6.207 -5.652 159 HD2 HIS 9 HD2 HIS 9 -1.501 8.444 -1.998 160 HE1 HIS 9 HE1 HIS 9 -1.059 4.560 -3.645 161 H ALA 10 H ALA 10 -3.093 11.166 -6.432 162 HA ALA 10 HA ALA 10 -2.291 13.780 -6.800 163 1HB ALA 10 1HB ALA 10 -4.668 14.092 -7.677 164 2HB ALA 10 2HB ALA 10 -3.985 12.523 -8.178 165 3HB ALA 10 3HB ALA 10 -5.170 12.599 -6.855 166 H LYS 11 H LYS 11 -4.685 12.892 -4.312 167 HA LYS 11 HA LYS 11 -5.481 15.541 -3.200 168 1HB LYS 11 2HB LYS 11 -6.754 13.795 -2.391 169 2HB LYS 11 1HB LYS 11 -5.386 12.734 -2.133 170 1HG LYS 11 2HG LYS 11 -6.397 13.250 0.002 171 2HG LYS 11 1HG LYS 11 -4.751 13.757 -0.091 172 1HD LYS 11 1HD LYS 11 -6.352 16.092 -0.862 173 2HD LYS 11 2HD LYS 11 -7.184 15.358 0.489 174 1HE LYS 11 1HE LYS 11 -4.191 16.205 0.442 175 2HE LYS 11 2HE LYS 11 -5.487 17.157 1.149 176 1HZ LYS 11 1HZ LYS 11 -4.233 15.661 2.842 177 2HZ LYS 11 2HZ LYS 11 -4.680 14.359 2.079 178 3HZ LYS 11 3HZ LYS 11 -5.840 15.205 2.802 179 H ALA 12 H ALA 12 -2.933 13.472 -1.962 180 HA ALA 12 HA ALA 12 -1.415 15.432 -0.516 181 1HB ALA 12 1HB ALA 12 0.510 13.805 -0.815 182 2HB ALA 12 2HB ALA 12 -1.010 13.034 -0.313 183 3HB ALA 12 3HB ALA 12 -0.456 12.914 -2.012 184 H ALA 13 H ALA 13 -0.207 14.454 -3.754 185 HA ALA 13 HA ALA 13 1.340 16.837 -4.445 186 1HB ALA 13 1HB ALA 13 1.463 14.525 -5.500 187 2HB ALA 13 2HB ALA 13 -0.183 14.739 -6.150 188 3HB ALA 13 3HB ALA 13 1.140 15.761 -6.736 189 H GLU 14 H GLU 14 -1.869 17.011 -3.967 190 HA GLU 14 HA GLU 14 -2.563 18.956 -6.319 191 1HB GLU 14 2HB GLU 14 -3.910 16.957 -6.228 192 2HB GLU 14 1HB GLU 14 -4.245 17.157 -4.507 193 1HG GLU 14 2HG GLU 14 -5.808 19.095 -5.088 194 2HG GLU 14 1HG GLU 14 -5.536 18.741 -6.797 195 H ALA 15 H ALA 15 -3.368 18.574 -2.811 196 HA ALA 15 HA ALA 15 -2.626 21.545 -2.340 197 1HB ALA 15 1HB ALA 15 -4.841 20.666 -1.575 198 2HB ALA 15 2HB ALA 15 -3.999 19.375 -0.635 199 3HB ALA 15 3HB ALA 15 -3.773 21.093 -0.190 200 H GLY 16 H GLY 16 -0.828 19.406 -2.703 201 1HA GLY 16 1HA GLY 16 1.226 18.396 -2.286 202 2HA GLY 16 2HA GLY 16 1.865 19.920 -1.894 203 H CYS 17 HN CYS 17 0.194 17.518 -0.908 204 HA CYS 17 HA CYS 17 -0.893 16.702 1.004 205 1HB CYS 17 2HB CYS 17 1.361 15.379 0.602 206 2HB CYS 17 1HB CYS 17 1.978 16.171 2.060 207 1HN NH2 18 1HN NH2 18 -1.045 19.372 1.665 208 2HN NH2 18 2HN NH2 18 -0.809 19.499 3.473 209 HA PC3 20 HA PC3 20 -1.065 9.637 1.382 210 HB PC3 20 HB PC3 20 -5.461 5.045 0.395 211 HC PC3 20 HC PC3 20 -0.950 1.400 -2.335 212 HD PC3 20 HD PC3 20 3.524 5.687 -0.534 213 1H8 PC3 20 1H8 PC3 20 -6.467 6.497 1.827 214 2H8 PC3 20 2H8 PC3 20 -6.669 7.936 0.818 215 3H8 PC3 20 3H8 PC3 20 -6.256 8.103 2.541 216 1H9 PC3 20 1H9 PC3 20 2.569 10.737 1.307 217 2H9 PC3 20 2H9 PC3 20 0.922 10.669 1.982 218 3H9 PC3 20 3H9 PC3 20 1.178 11.108 0.286 219 1H10 PC3 20 1H10 PC3 20 4.374 3.495 -2.877 220 2H10 PC3 20 2H10 PC3 20 4.695 3.879 -1.166 221 3H10 PC3 20 3H10 PC3 20 4.452 2.197 -1.670 222 1H11 PC3 20 1H11 PC3 20 -3.277 -0.085 -1.379 223 2H11 PC3 20 2H11 PC3 20 -2.926 0.589 -2.998 224 3H11 PC3 20 3H11 PC3 20 -4.602 0.519 -2.409 225 1H12 PC3 20 1H12 PC3 20 -4.063 9.800 3.224 226 2H12 PC3 20 2H12 PC3 20 -4.949 10.173 1.781 227 1H22 PC3 20 1H22 PC3 20 -2.686 11.160 0.814 228 2H22 PC3 20 2H22 PC3 20 -2.118 11.095 2.502 229 1H14 PC3 20 1H14 PC3 20 3.891 8.967 1.754 230 2H14 PC3 20 2H14 PC3 20 3.954 7.240 1.692 231 1H15 PC3 20 1H15 PC3 20 4.972 7.690 -0.820 232 2H15 PC3 20 2H15 PC3 20 5.292 9.300 -0.159 233 1H16 PC3 20 1H16 PC3 20 2.943 1.171 -3.271 234 2H16 PC3 20 2H16 PC3 20 1.677 0.278 -2.475 235 1H17 PC3 20 1H17 PC3 20 1.588 0.328 -5.034 236 2H17 PC3 20 2H17 PC3 20 0.085 0.796 -4.288 237 1H18 PC3 20 1H18 PC3 20 -5.901 1.377 -0.391 238 2H18 PC3 20 2H18 PC3 20 -6.603 2.892 -0.962 239 2H19 PC3 20 2H19 PC3 20 -6.365 3.958 1.186 240 1H19 PC3 20 1H19 PC3 20 -6.915 2.346 1.570 Start of MODEL 10 1 1H ACE 0 1H ACE 0 -5.468 -8.335 2.407 2 2H ACE 0 2H ACE 0 -6.949 -7.516 1.858 3 3H ACE 0 3H ACE 0 -5.851 -6.713 3.032 4 H CYS 1 H CYS 1 -6.303 -5.191 1.169 5 HA CYS 1 HA CYS 1 -4.390 -5.511 -1.313 6 1HB CYS 1 2HB CYS 1 -6.741 -4.750 -1.676 7 2HB CYS 1 1HB CYS 1 -6.528 -3.372 -0.578 8 H GLY 2 H GLY 2 -4.010 -3.900 1.844 9 1HA GLY 2 2HA GLY 2 -1.590 -2.412 0.698 10 2HA GLY 2 1HA GLY 2 -2.911 -1.494 1.384 11 H ALA 3 H ALA 3 -0.992 -4.355 2.557 12 HA ALA 3 HA ALA 3 -0.460 -2.922 5.169 13 1HB ALA 3 1HB ALA 3 0.633 -5.064 5.750 14 2HB ALA 3 2HB ALA 3 -0.998 -5.340 5.076 15 3HB ALA 3 3HB ALA 3 0.456 -5.651 4.068 16 H GLU 4 H GLU 4 1.760 -4.107 2.531 17 HA GLU 4 HA GLU 4 4.066 -2.515 3.289 18 1HB GLU 4 1HB GLU 4 3.877 -4.307 1.630 19 2HB GLU 4 2HB GLU 4 3.156 -3.109 0.513 20 1HG GLU 4 2HG GLU 4 5.554 -3.372 -0.060 21 2HG GLU 4 1HG GLU 4 5.386 -1.788 0.670 22 H ALA 5 H ALA 5 1.246 -1.604 1.486 23 HA ALA 5 HA ALA 5 1.768 1.362 0.914 24 1HB ALA 5 1HB ALA 5 -0.132 -0.051 -0.141 25 2HB ALA 5 2HB ALA 5 -0.883 -0.163 1.472 26 3HB ALA 5 3HB ALA 5 -0.742 1.406 0.712 27 H ALA 6 H ALA 6 -0.058 -0.312 3.684 28 HA ALA 6 HA ALA 6 -0.389 1.998 5.424 29 1HB ALA 6 1HB ALA 6 -1.373 -0.264 5.694 30 2HB ALA 6 2HB ALA 6 -0.483 0.255 7.166 31 3HB ALA 6 3HB ALA 6 0.241 -0.936 6.080 32 H LYS 7 H LYS 7 2.461 -0.370 5.288 33 HA LYS 7 HA LYS 7 4.184 0.950 7.292 34 1HB LYS 7 2HB LYS 7 4.336 -1.370 6.232 35 2HB LYS 7 1HB LYS 7 4.661 -0.632 4.679 36 1HG LYS 7 2HG LYS 7 6.915 0.236 5.712 37 2HG LYS 7 1HG LYS 7 6.572 -0.840 7.081 38 1HD LYS 7 2HD LYS 7 6.170 -2.758 5.326 39 2HD LYS 7 1HD LYS 7 6.619 -1.606 4.081 40 1HE LYS 7 1HE LYS 7 8.963 -1.425 5.172 41 2HE LYS 7 2HE LYS 7 8.494 -2.738 6.279 42 1HZ LYS 7 1HZ LYS 7 7.836 -4.046 4.116 43 2HZ LYS 7 2HZ LYS 7 8.298 -2.893 3.238 44 3HZ LYS 7 3HZ LYS 7 9.476 -3.706 4.074 45 H ALA 8 H ALA 8 4.164 1.554 3.722 46 HA ALA 8 HA ALA 8 5.758 3.969 3.584 47 1HB ALA 8 1HB ALA 8 4.571 4.440 1.598 48 2HB ALA 8 2HB ALA 8 4.987 2.699 1.705 49 3HB ALA 8 3HB ALA 8 3.299 3.246 1.993 50 H HIS 9 H HIS 9 2.169 3.663 4.208 51 HA HIS 9 HA HIS 9 1.613 6.565 4.658 52 1HB HIS 9 2HB HIS 9 0.222 4.023 5.605 53 2HB HIS 9 1HB HIS 9 -0.505 5.606 5.650 54 HD1 HIS 9 HD1 HIS 9 -1.945 3.122 4.191 55 HD2 HIS 9 HD2 HIS 9 0.496 6.085 2.263 56 HE1 HIS 9 HE1 HIS 9 -2.401 3.047 1.648 57 H ALA 10 H ALA 10 1.968 4.308 7.637 58 HA ALA 10 HA ALA 10 2.778 6.117 9.347 59 1HB ALA 10 1HB ALA 10 4.209 3.427 8.644 60 2HB ALA 10 2HB ALA 10 2.708 3.559 9.581 61 3HB ALA 10 3HB ALA 10 4.239 4.187 10.241 62 H LYS 11 H LYS 11 5.091 5.043 6.879 63 HA LYS 11 HA LYS 11 7.432 6.627 7.815 64 1HB LYS 11 1HB LYS 11 7.699 4.737 6.200 65 2HB LYS 11 2HB LYS 11 6.791 5.640 5.002 66 1HG LYS 11 1HG LYS 11 8.983 5.888 4.296 67 2HG LYS 11 2HG LYS 11 8.602 7.438 4.941 68 1HD LYS 11 2HD LYS 11 10.327 5.238 6.269 69 2HD LYS 11 1HD LYS 11 10.933 6.651 5.454 70 1HE LYS 11 2HE LYS 11 9.545 6.573 8.218 71 2HE LYS 11 1HE LYS 11 11.211 6.876 7.909 72 1HZ LYS 11 1HZ LYS 11 10.525 9.033 6.726 73 2HZ LYS 11 2HZ LYS 11 8.951 8.732 7.149 74 3HZ LYS 11 3HZ LYS 11 10.073 8.950 8.317 75 H ALA 12 H ALA 12 5.205 7.487 5.126 76 HA ALA 12 HA ALA 12 5.694 10.185 4.982 77 1HB ALA 12 1HB ALA 12 3.187 10.379 4.257 78 2HB ALA 12 2HB ALA 12 4.109 9.096 3.479 79 3HB ALA 12 3HB ALA 12 2.975 8.695 4.791 80 H ALA 13 H ALA 13 2.858 9.256 7.015 81 HA ALA 13 HA ALA 13 2.567 11.540 8.711 82 1HB ALA 13 1HB ALA 13 1.460 9.824 10.211 83 2HB ALA 13 2HB ALA 13 1.037 9.522 8.510 84 3HB ALA 13 3HB ALA 13 2.262 8.515 9.320 85 H GLU 14 H GLU 14 5.322 9.657 8.696 86 HA GLU 14 HA GLU 14 6.149 10.370 11.621 87 1HB GLU 14 1HB GLU 14 6.624 8.096 11.045 88 2HB GLU 14 2HB GLU 14 7.451 8.526 9.572 89 1HG GLU 14 2HG GLU 14 8.790 9.829 11.946 90 2HG GLU 14 1HG GLU 14 8.630 8.102 12.186 91 H ALA 15 H ALA 15 7.573 10.691 8.348 92 HA ALA 15 HA ALA 15 8.727 13.475 9.081 93 1HB ALA 15 1HB ALA 15 9.898 13.149 6.933 94 2HB ALA 15 2HB ALA 15 10.180 11.752 8.028 95 3HB ALA 15 3HB ALA 15 9.023 11.622 6.640 96 H GLY 16 H GLY 16 6.071 12.883 8.606 97 1HA GLY 16 2HA GLY 16 3.956 13.441 7.864 98 2HA GLY 16 1HA GLY 16 4.327 15.095 8.102 99 H CYS 17 H CYS 17 4.709 12.668 6.271 100 HA CYS 17 HA CYS 17 4.999 11.860 4.111 101 1HB CYS 17 2HB CYS 17 3.564 12.678 2.267 102 2HB CYS 17 1HB CYS 17 2.622 12.651 3.760 103 1HN NH2 18 1HN NH2 18 6.382 14.567 5.112 104 2HN NH2 18 2HN NH2 18 7.506 14.904 3.778 105 1H ACE 0 1H ACE 0 -11.671 1.867 -4.983 106 2H ACE 0 2H ACE 0 -10.670 1.930 -3.510 107 3H ACE 0 3H ACE 0 -9.926 2.212 -5.114 108 H CYS 1 H CYS 1 -9.289 -1.456 -4.517 109 HA CYS 1 HA CYS 1 -8.389 1.165 -3.121 110 1HB CYS 1 1HB CYS 1 -6.505 -0.234 -2.356 111 2HB CYS 1 2HB CYS 1 -8.050 -0.977 -2.001 112 H GLY 2 H GLY 2 -7.687 -0.183 -6.321 113 1HA GLY 2 1HA GLY 2 -5.180 1.341 -6.809 114 2HA GLY 2 2HA GLY 2 -6.200 0.690 -8.067 115 H ALA 3 H ALA 3 -8.586 2.286 -7.588 116 HA ALA 3 HA ALA 3 -7.722 4.984 -8.607 117 1HB ALA 3 1HB ALA 3 -10.487 3.847 -7.846 118 2HB ALA 3 2HB ALA 3 -10.160 5.368 -8.731 119 3HB ALA 3 3HB ALA 3 -9.722 3.808 -9.472 120 H GLU 4 H GLU 4 -9.199 3.938 -5.390 121 HA GLU 4 HA GLU 4 -8.876 6.571 -4.196 122 1HB GLU 4 2HB GLU 4 -10.124 4.785 -3.007 123 2HB GLU 4 1HB GLU 4 -8.645 3.859 -2.775 124 1HG GLU 4 1HG GLU 4 -9.355 5.110 -0.674 125 2HG GLU 4 2HG GLU 4 -7.738 5.545 -1.176 126 H ALA 5 H ALA 5 -6.530 4.092 -4.595 127 HA ALA 5 HA ALA 5 -4.067 5.481 -3.406 128 1HB ALA 5 1HB ALA 5 -3.978 3.065 -4.276 129 2HB ALA 5 2HB ALA 5 -2.866 4.120 -5.239 130 3HB ALA 5 3HB ALA 5 -4.410 3.647 -5.888 131 H ALA 6 H ALA 6 -5.396 5.449 -6.841 132 HA ALA 6 HA ALA 6 -3.382 7.167 -7.735 133 1HB ALA 6 1HB ALA 6 -6.283 6.779 -8.718 134 2HB ALA 6 2HB ALA 6 -4.970 7.462 -9.711 135 3HB ALA 6 3HB ALA 6 -4.864 5.761 -9.132 136 H LYS 7 H LYS 7 -6.762 8.025 -6.984 137 HA LYS 7 HA LYS 7 -6.836 10.959 -7.120 138 1HB LYS 7 1HB LYS 7 -8.854 9.341 -7.014 139 2HB LYS 7 2HB LYS 7 -8.258 8.684 -5.524 140 1HG LYS 7 2HG LYS 7 -8.720 11.334 -4.711 141 2HG LYS 7 1HG LYS 7 -9.969 11.134 -5.927 142 1HD LYS 7 1HD LYS 7 -10.832 9.076 -4.761 143 2HD LYS 7 2HD LYS 7 -9.420 9.028 -3.707 144 1HE LYS 7 2HE LYS 7 -10.051 11.193 -2.621 145 2HE LYS 7 1HE LYS 7 -11.538 11.285 -3.596 146 1HZ LYS 7 1HZ LYS 7 -11.752 10.021 -1.281 147 2HZ LYS 7 2HZ LYS 7 -10.821 8.847 -1.897 148 3HZ LYS 7 3HZ LYS 7 -12.248 9.093 -2.566 149 H ALA 8 H ALA 8 -6.409 8.945 -4.094 150 HA ALA 8 HA ALA 8 -5.653 11.033 -2.231 151 1HB ALA 8 1HB ALA 8 -6.010 8.713 -1.644 152 2HB ALA 8 2HB ALA 8 -4.385 9.275 -1.162 153 3HB ALA 8 3HB ALA 8 -4.558 8.209 -2.587 154 H HIS 9 H HIS 9 -3.677 9.469 -4.848 155 HA HIS 9 HA HIS 9 -1.026 10.400 -3.670 156 1HB HIS 9 1HB HIS 9 -1.890 8.800 -6.114 157 2HB HIS 9 2HB HIS 9 -0.222 9.222 -5.789 158 HD1 HIS 9 HD1 HIS 9 -0.643 6.255 -5.905 159 HD2 HIS 9 HD2 HIS 9 -1.517 8.500 -2.312 160 HE1 HIS 9 HE1 HIS 9 -0.955 4.608 -3.929 161 H ALA 10 H ALA 10 -2.753 11.265 -6.795 162 HA ALA 10 HA ALA 10 -1.685 13.821 -7.239 163 1HB ALA 10 1HB ALA 10 -4.642 12.754 -7.301 164 2HB ALA 10 2HB ALA 10 -4.073 14.128 -8.244 165 3HB ALA 10 3HB ALA 10 -3.458 12.492 -8.592 166 H LYS 11 H LYS 11 -4.227 13.130 -4.854 167 HA LYS 11 HA LYS 11 -4.847 15.998 -4.147 168 1HB LYS 11 1HB LYS 11 -6.477 14.107 -4.040 169 2HB LYS 11 2HB LYS 11 -5.493 13.292 -2.843 170 1HG LYS 11 2HG LYS 11 -6.151 16.029 -1.888 171 2HG LYS 11 1HG LYS 11 -7.622 15.283 -2.466 172 1HD LYS 11 1HD LYS 11 -7.200 13.242 -0.976 173 2HD LYS 11 2HD LYS 11 -5.638 13.920 -0.516 174 1HE LYS 11 2HE LYS 11 -6.893 15.993 0.403 175 2HE LYS 11 1HE LYS 11 -8.422 15.129 0.172 176 1HZ LYS 11 1HZ LYS 11 -7.241 14.749 2.517 177 2HZ LYS 11 2HZ LYS 11 -6.059 13.979 1.714 178 3HZ LYS 11 3HZ LYS 11 -7.427 13.298 1.726 179 H ALA 12 H ALA 12 -3.011 13.437 -2.477 180 HA ALA 12 HA ALA 12 -1.845 15.154 -0.421 181 1HB ALA 12 1HB ALA 12 -0.203 13.288 -0.121 182 2HB ALA 12 2HB ALA 12 -0.764 12.528 -1.634 183 3HB ALA 12 3HB ALA 12 -1.871 12.690 -0.235 184 H ALA 13 H ALA 13 -0.030 13.971 -3.220 185 HA ALA 13 HA ALA 13 2.113 15.819 -3.596 186 1HB ALA 13 1HB ALA 13 1.818 15.344 -6.051 187 2HB ALA 13 2HB ALA 13 0.153 14.796 -5.744 188 3HB ALA 13 3HB ALA 13 1.525 13.877 -5.079 189 H GLU 14 H GLU 14 -1.101 16.696 -4.087 190 HA GLU 14 HA GLU 14 -0.665 19.583 -5.035 191 1HB GLU 14 1HB GLU 14 -2.573 18.326 -5.980 192 2HB GLU 14 2HB GLU 14 -3.118 17.847 -4.394 193 1HG GLU 14 2HG GLU 14 -3.517 20.524 -4.027 194 2HG GLU 14 1HG GLU 14 -3.538 20.533 -5.781 195 H ALA 15 H ALA 15 -2.786 18.558 -2.342 196 HA ALA 15 HA ALA 15 -1.775 20.815 -0.599 197 1HB ALA 15 1HB ALA 15 -3.763 20.230 0.802 198 2HB ALA 15 2HB ALA 15 -4.026 18.746 -0.151 199 3HB ALA 15 3HB ALA 15 -4.213 20.342 -0.916 200 H GLY 16 H GLY 16 -1.506 17.384 -0.396 201 1HA GLY 16 1HA GLY 16 -0.131 17.134 2.317 202 2HA GLY 16 2HA GLY 16 -0.594 15.847 1.196 203 H CYS 17 HN CYS 17 1.347 14.887 1.004 204 HA CYS 17 HA CYS 17 2.670 15.762 -1.398 205 1HB CYS 17 1HB CYS 17 5.091 15.731 -0.328 206 2HB CYS 17 2HB CYS 17 4.090 17.132 0.007 207 1HN NH2 18 1HN NH2 18 4.226 12.304 -1.162 208 2HN NH2 18 2HN NH2 18 4.916 13.974 -1.395 209 HA PC3 20 HA PC3 20 -5.638 5.196 -0.008 210 HB PC3 20 HB PC3 20 -1.058 1.347 -2.395 211 HC PC3 20 HC PC3 20 3.347 5.741 -0.947 212 HD PC3 20 HD PC3 20 -1.227 9.665 1.285 213 1H8 PC3 20 1H8 PC3 20 -4.400 0.550 -3.050 214 2H8 PC3 20 2H8 PC3 20 -2.829 0.091 -2.362 215 3H8 PC3 20 3H8 PC3 20 -4.283 -0.003 -1.359 216 1H9 PC3 20 1H9 PC3 20 -6.354 7.366 2.424 217 2H9 PC3 20 2H9 PC3 20 -6.595 8.643 1.210 218 3H9 PC3 20 3H9 PC3 20 -6.822 6.954 0.757 219 1H10 PC3 20 1H10 PC3 20 1.208 10.236 2.376 220 2H10 PC3 20 2H10 PC3 20 2.523 10.640 1.269 221 3H10 PC3 20 3H10 PC3 20 0.862 11.067 0.839 222 1H11 PC3 20 1H11 PC3 20 4.172 3.249 -3.012 223 2H11 PC3 20 2H11 PC3 20 4.355 2.415 -1.450 224 3H11 PC3 20 3H11 PC3 20 4.418 4.196 -1.522 225 1H12 PC3 20 1H12 PC3 20 -6.144 1.367 -0.796 226 2H12 PC3 20 2H12 PC3 20 -6.812 2.945 -1.118 227 1H22 PC3 20 1H22 PC3 20 -7.046 1.799 1.300 228 2H22 PC3 20 2H22 PC3 20 -6.833 3.523 1.185 229 1H14 PC3 20 1H14 PC3 20 -3.055 10.158 2.657 230 2H14 PC3 20 2H14 PC3 20 -4.727 9.687 2.827 231 1H15 PC3 20 1H15 PC3 20 -5.214 10.724 0.504 232 2H15 PC3 20 2H15 PC3 20 -3.562 11.346 0.481 233 1H16 PC3 20 1H16 PC3 20 4.019 9.426 0.216 234 2H16 PC3 20 2H16 PC3 20 4.291 8.142 -0.915 235 1H17 PC3 20 1H17 PC3 20 4.954 6.585 0.762 236 2H17 PC3 20 2H17 PC3 20 3.984 7.321 2.027 237 1H18 PC3 20 1H18 PC3 20 2.665 0.737 -2.768 238 2H18 PC3 20 2H18 PC3 20 0.957 0.318 -2.678 239 2H19 PC3 20 2H19 PC3 20 2.380 1.039 -5.048 240 1H19 PC3 20 1H19 PC3 20 0.642 0.923 -4.910 Start of MODEL 11 1 1H ACE 0 1H ACE 0 1.015 -2.375 -0.749 2 2H ACE 0 2H ACE 0 1.896 -3.844 -1.223 3 3H ACE 0 3H ACE 0 0.877 -3.012 -2.423 4 H CYS 1 H CYS 1 -1.403 -2.694 -1.531 5 HA CYS 1 HA CYS 1 -2.611 -5.511 -0.641 6 1HB CYS 1 2HB CYS 1 -3.316 -4.044 -2.761 7 2HB CYS 1 1HB CYS 1 -4.607 -4.294 -1.612 8 H GLY 2 H GLY 2 -1.848 -2.575 1.121 9 1HA GLY 2 2HA GLY 2 -3.637 -1.824 2.830 10 2HA GLY 2 1HA GLY 2 -3.729 -3.490 3.376 11 H ALA 3 H ALA 3 -1.139 -4.291 3.689 12 HA ALA 3 HA ALA 3 -0.340 -2.643 6.110 13 1HB ALA 3 1HB ALA 3 -0.844 -5.057 6.315 14 2HB ALA 3 2HB ALA 3 0.462 -5.451 5.144 15 3HB ALA 3 3HB ALA 3 0.862 -4.713 6.727 16 H GLU 4 H GLU 4 1.559 -4.007 3.238 17 HA GLU 4 HA GLU 4 3.945 -2.431 3.671 18 1HB GLU 4 1HB GLU 4 2.551 -3.350 1.167 19 2HB GLU 4 2HB GLU 4 4.118 -2.512 1.202 20 1HG GLU 4 1HG GLU 4 5.129 -4.372 2.604 21 2HG GLU 4 2HG GLU 4 3.608 -5.264 2.529 22 H ALA 5 H ALA 5 0.985 -1.598 2.075 23 HA ALA 5 HA ALA 5 1.385 1.319 1.259 24 1HB ALA 5 1HB ALA 5 -0.559 -0.176 0.525 25 2HB ALA 5 2HB ALA 5 -1.126 1.295 1.354 26 3HB ALA 5 3HB ALA 5 -1.136 -0.234 2.199 27 H ALA 6 H ALA 6 -0.112 -0.156 4.313 28 HA ALA 6 HA ALA 6 -0.283 2.325 5.874 29 1HB ALA 6 1HB ALA 6 0.340 -0.577 6.687 30 2HB ALA 6 2HB ALA 6 -0.246 0.711 7.759 31 3HB ALA 6 3HB ALA 6 -1.291 0.118 6.418 32 H LYS 7 H LYS 7 2.518 -0.136 5.682 33 HA LYS 7 HA LYS 7 4.265 1.496 7.416 34 1HB LYS 7 2HB LYS 7 4.470 -1.075 6.112 35 2HB LYS 7 1HB LYS 7 5.848 -0.151 5.599 36 1HG LYS 7 1HG LYS 7 4.960 -0.593 8.545 37 2HG LYS 7 2HG LYS 7 6.212 -1.516 7.753 38 1HD LYS 7 1HD LYS 7 7.846 0.101 8.017 39 2HD LYS 7 2HD LYS 7 6.799 1.403 7.543 40 1HE LYS 7 1HE LYS 7 5.710 1.301 9.944 41 2HE LYS 7 2HE LYS 7 7.022 0.200 10.412 42 1HZ LYS 7 1HZ LYS 7 7.546 2.941 9.103 43 2HZ LYS 7 2HZ LYS 7 7.602 2.817 10.653 44 3HZ LYS 7 3HZ LYS 7 8.678 2.025 9.752 45 H ALA 8 H ALA 8 3.926 1.599 3.855 46 HA ALA 8 HA ALA 8 5.634 3.848 3.262 47 1HB ALA 8 1HB ALA 8 4.244 4.250 1.391 48 2HB ALA 8 2HB ALA 8 2.921 3.281 2.070 49 3HB ALA 8 3HB ALA 8 4.460 2.479 1.639 50 H HIS 9 H HIS 9 2.122 3.928 4.265 51 HA HIS 9 HA HIS 9 1.801 6.899 4.597 52 1HB HIS 9 1HB HIS 9 0.355 4.488 5.808 53 2HB HIS 9 2HB HIS 9 -0.258 6.132 5.790 54 HD1 HIS 9 HD1 HIS 9 -1.591 3.326 4.530 55 HD2 HIS 9 HD2 HIS 9 0.412 6.448 2.365 56 HE1 HIS 9 HE1 HIS 9 -2.374 3.282 2.032 57 H ALA 10 H ALA 10 2.074 4.791 7.684 58 HA ALA 10 HA ALA 10 3.372 6.422 9.190 59 1HB ALA 10 1HB ALA 10 4.597 4.432 10.120 60 2HB ALA 10 2HB ALA 10 2.934 3.992 9.648 61 3HB ALA 10 3HB ALA 10 4.310 3.536 8.605 62 H LYS 11 H LYS 11 5.328 4.855 6.654 63 HA LYS 11 HA LYS 11 7.982 6.031 7.206 64 1HB LYS 11 2HB LYS 11 7.601 4.287 5.468 65 2HB LYS 11 1HB LYS 11 6.761 5.439 4.463 66 1HG LYS 11 1HG LYS 11 9.382 6.621 4.978 67 2HG LYS 11 2HG LYS 11 9.676 4.930 4.839 68 1HD LYS 11 2HD LYS 11 10.017 6.000 2.667 69 2HD LYS 11 1HD LYS 11 8.738 4.824 2.557 70 1HE LYS 11 2HE LYS 11 8.284 6.889 1.166 71 2HE LYS 11 1HE LYS 11 6.998 6.513 2.306 72 1HZ LYS 11 1HZ LYS 11 9.129 8.596 2.888 73 2HZ LYS 11 2HZ LYS 11 7.556 8.925 2.468 74 3HZ LYS 11 3HZ LYS 11 7.901 8.185 3.881 75 H ALA 12 H ALA 12 5.325 7.469 5.426 76 HA ALA 12 HA ALA 12 6.630 10.116 4.980 77 1HB ALA 12 1HB ALA 12 4.326 10.802 4.252 78 2HB ALA 12 2HB ALA 12 3.671 9.271 4.835 79 3HB ALA 12 3HB ALA 12 4.828 9.267 3.492 80 H ALA 13 H ALA 13 3.854 9.526 7.006 81 HA ALA 13 HA ALA 13 4.079 11.644 9.023 82 1HB ALA 13 1HB ALA 13 2.146 10.087 8.676 83 2HB ALA 13 2HB ALA 13 3.108 8.733 9.319 84 3HB ALA 13 3HB ALA 13 2.648 10.085 10.384 85 H GLU 14 H GLU 14 6.274 9.329 8.745 86 HA GLU 14 HA GLU 14 7.589 9.404 11.544 87 1HB GLU 14 2HB GLU 14 6.832 7.215 10.632 88 2HB GLU 14 1HB GLU 14 7.736 7.481 9.137 89 1HG GLU 14 1HG GLU 14 9.888 7.043 10.289 90 2HG GLU 14 2HG GLU 14 9.023 6.788 11.810 91 H ALA 15 H ALA 15 9.014 8.961 8.263 92 HA ALA 15 HA ALA 15 11.007 11.228 8.757 93 1HB ALA 15 1HB ALA 15 11.787 8.985 7.989 94 2HB ALA 15 2HB ALA 15 10.825 9.131 6.494 95 3HB ALA 15 3HB ALA 15 12.190 10.239 6.797 96 H GLY 16 H GLY 16 8.287 10.831 6.711 97 1HA GLY 16 2HA GLY 16 8.690 13.201 4.833 98 2HA GLY 16 1HA GLY 16 7.393 12.018 4.804 99 H CYS 17 H CYS 17 5.632 12.895 5.181 100 HA CYS 17 HA CYS 17 4.619 13.387 7.681 101 1HB CYS 17 2HB CYS 17 3.364 13.147 5.340 102 2HB CYS 17 1HB CYS 17 2.709 14.546 6.127 103 1HN NH2 18 1HN NH2 18 6.685 15.620 6.393 104 2HN NH2 18 2HN NH2 18 6.194 17.097 7.252 105 1H ACE 0 1H ACE 0 -10.230 0.816 -3.882 106 2H ACE 0 2H ACE 0 -9.594 0.056 -2.382 107 3H ACE 0 3H ACE 0 -9.910 1.802 -2.437 108 H CYS 1 H CYS 1 -8.114 -0.648 -4.139 109 HA CYS 1 HA CYS 1 -5.480 0.964 -3.803 110 1HB CYS 1 2HB CYS 1 -5.949 -1.931 -4.795 111 2HB CYS 1 1HB CYS 1 -4.399 -1.180 -4.407 112 H GLY 2 H GLY 2 -7.686 0.873 -6.492 113 1HA GLY 2 2HA GLY 2 -5.378 1.428 -8.469 114 2HA GLY 2 1HA GLY 2 -6.958 0.916 -8.972 115 H ALA 3 H ALA 3 -8.826 2.619 -8.630 116 HA ALA 3 HA ALA 3 -7.800 5.345 -9.331 117 1HB ALA 3 1HB ALA 3 -10.203 5.775 -9.739 118 2HB ALA 3 2HB ALA 3 -9.699 4.262 -10.535 119 3HB ALA 3 3HB ALA 3 -10.645 4.209 -9.007 120 H GLU 4 H GLU 4 -9.902 4.172 -6.541 121 HA GLU 4 HA GLU 4 -9.713 6.486 -4.990 122 1HB GLU 4 2HB GLU 4 -9.833 3.509 -4.281 123 2HB GLU 4 1HB GLU 4 -9.767 4.680 -2.996 124 1HG GLU 4 2HG GLU 4 -12.113 3.845 -3.609 125 2HG GLU 4 1HG GLU 4 -11.939 5.577 -3.456 126 H ALA 5 H ALA 5 -7.202 4.141 -5.163 127 HA ALA 5 HA ALA 5 -5.099 5.587 -3.447 128 1HB ALA 5 1HB ALA 5 -4.808 3.772 -5.965 129 2HB ALA 5 2HB ALA 5 -4.682 3.210 -4.271 130 3HB ALA 5 3HB ALA 5 -3.470 4.328 -4.990 131 H ALA 6 H ALA 6 -5.826 5.612 -7.088 132 HA ALA 6 HA ALA 6 -3.666 7.265 -7.688 133 1HB ALA 6 1HB ALA 6 -6.416 7.096 -9.034 134 2HB ALA 6 2HB ALA 6 -5.000 6.024 -9.313 135 3HB ALA 6 3HB ALA 6 -4.943 7.755 -9.795 136 H LYS 7 H LYS 7 -7.065 8.186 -7.198 137 HA LYS 7 HA LYS 7 -7.137 11.124 -7.189 138 1HB LYS 7 2HB LYS 7 -9.076 9.514 -7.346 139 2HB LYS 7 1HB LYS 7 -8.698 8.852 -5.765 140 1HG LYS 7 2HG LYS 7 -9.396 10.907 -4.606 141 2HG LYS 7 1HG LYS 7 -9.605 11.771 -6.113 142 1HD LYS 7 1HD LYS 7 -11.769 10.985 -5.080 143 2HD LYS 7 2HD LYS 7 -11.557 10.454 -6.750 144 1HE LYS 7 1HE LYS 7 -10.900 8.153 -6.023 145 2HE LYS 7 2HE LYS 7 -10.888 8.619 -4.323 146 1HZ LYS 7 1HZ LYS 7 -12.976 7.446 -5.313 147 2HZ LYS 7 2HZ LYS 7 -13.396 8.851 -6.018 148 3HZ LYS 7 3HZ LYS 7 -13.310 8.752 -4.360 149 H ALA 8 H ALA 8 -6.805 8.930 -4.302 150 HA ALA 8 HA ALA 8 -6.141 10.891 -2.275 151 1HB ALA 8 1HB ALA 8 -4.945 8.105 -2.704 152 2HB ALA 8 2HB ALA 8 -6.533 8.484 -1.935 153 3HB ALA 8 3HB ALA 8 -5.013 9.091 -1.217 154 H HIS 9 H HIS 9 -4.068 9.431 -4.797 155 HA HIS 9 HA HIS 9 -1.394 10.277 -3.619 156 1HB HIS 9 2HB HIS 9 -2.284 8.694 -6.042 157 2HB HIS 9 1HB HIS 9 -0.616 9.081 -5.683 158 HD1 HIS 9 HD1 HIS 9 -1.104 6.101 -5.776 159 HD2 HIS 9 HD2 HIS 9 -1.909 8.427 -2.251 160 HE1 HIS 9 HE1 HIS 9 -1.279 4.475 -3.730 161 H ALA 10 H ALA 10 -3.142 11.256 -6.717 162 HA ALA 10 HA ALA 10 -2.049 13.764 -7.098 163 1HB ALA 10 1HB ALA 10 -5.057 12.929 -7.109 164 2HB ALA 10 2HB ALA 10 -4.379 14.289 -8.018 165 3HB ALA 10 3HB ALA 10 -3.913 12.622 -8.437 166 H LYS 11 H LYS 11 -4.520 13.157 -4.593 167 HA LYS 11 HA LYS 11 -4.694 16.007 -3.619 168 1HB LYS 11 2HB LYS 11 -6.387 14.137 -3.047 169 2HB LYS 11 1HB LYS 11 -5.209 13.468 -1.956 170 1HG LYS 11 2HG LYS 11 -5.307 16.124 -0.975 171 2HG LYS 11 1HG LYS 11 -6.861 16.026 -1.749 172 1HD LYS 11 1HD LYS 11 -7.416 15.295 0.424 173 2HD LYS 11 2HD LYS 11 -7.251 13.786 -0.439 174 1HE LYS 11 2HE LYS 11 -4.638 13.975 0.496 175 2HE LYS 11 1HE LYS 11 -5.370 15.050 1.699 176 1HZ LYS 11 1HZ LYS 11 -5.473 12.527 2.317 177 2HZ LYS 11 2HZ LYS 11 -6.410 12.247 1.023 178 3HZ LYS 11 3HZ LYS 11 -7.022 13.095 2.176 179 H ALA 12 H ALA 12 -3.014 13.286 -2.065 180 HA ALA 12 HA ALA 12 -1.179 14.302 -0.314 181 1HB ALA 12 1HB ALA 12 -1.250 11.988 -0.814 182 2HB ALA 12 2HB ALA 12 -0.582 12.240 -2.448 183 3HB ALA 12 3HB ALA 12 0.417 12.563 -1.029 184 H ALA 13 H ALA 13 -0.474 14.184 -3.458 185 HA ALA 13 HA ALA 13 1.942 15.993 -3.811 186 1HB ALA 13 1HB ALA 13 1.371 14.023 -5.305 187 2HB ALA 13 2HB ALA 13 -0.125 14.839 -5.811 188 3HB ALA 13 3HB ALA 13 1.445 15.531 -6.256 189 H GLU 14 H GLU 14 -1.402 16.654 -3.849 190 HA GLU 14 HA GLU 14 -1.221 19.601 -4.922 191 1HB GLU 14 1HB GLU 14 -2.681 18.019 -6.263 192 2HB GLU 14 2HB GLU 14 -3.632 17.719 -4.821 193 1HG GLU 14 2HG GLU 14 -4.895 19.379 -5.975 194 2HG GLU 14 1HG GLU 14 -4.076 20.338 -4.753 195 H ALA 15 H ALA 15 -0.699 18.442 -2.454 196 HA ALA 15 HA ALA 15 0.084 18.859 -0.337 197 1HB ALA 15 1HB ALA 15 -1.497 21.360 -0.742 198 2HB ALA 15 2HB ALA 15 -0.360 20.931 0.595 199 3HB ALA 15 3HB ALA 15 0.265 21.065 -1.080 200 H GLY 16 H GLY 16 -1.855 17.314 -0.800 201 1HA GLY 16 1HA GLY 16 -3.748 16.956 1.514 202 2HA GLY 16 2HA GLY 16 -3.340 15.924 0.140 203 H CYS 17 HN CYS 17 -0.629 16.836 1.132 204 HA CYS 17 HA CYS 17 0.797 14.872 0.608 205 1HB CYS 17 1HB CYS 17 1.896 16.685 2.021 206 2HB CYS 17 2HB CYS 17 1.284 15.981 3.527 207 1HN NH2 18 1HN NH2 18 0.470 12.146 3.628 208 2HN NH2 18 2HN NH2 18 0.548 13.905 4.150 209 HA PC3 20 HA PC3 20 -5.734 6.461 0.546 210 HB PC3 20 HB PC3 20 -0.358 9.937 0.706 211 HC PC3 20 HC PC3 20 3.036 4.815 -1.164 212 HD PC3 20 HD PC3 20 -2.425 1.417 -1.591 213 1H8 PC3 20 1H8 PC3 20 -3.002 11.608 0.821 214 2H8 PC3 20 2H8 PC3 20 -3.568 11.119 2.437 215 3H8 PC3 20 3H8 PC3 20 -1.852 11.043 2.057 216 1H9 PC3 20 1H9 PC3 20 -7.193 4.004 0.705 217 2H9 PC3 20 2H9 PC3 20 -7.457 3.343 -0.922 218 3H9 PC3 20 3H9 PC3 20 -7.319 5.093 -0.708 219 1H10 PC3 20 1H10 PC3 20 1.025 -0.226 -1.983 220 2H10 PC3 20 2H10 PC3 20 0.049 0.358 -3.342 221 3H10 PC3 20 3H10 PC3 20 -0.738 -0.141 -1.819 222 1H11 PC3 20 1H11 PC3 20 4.272 6.650 -1.607 223 2H11 PC3 20 2H11 PC3 20 4.516 8.287 -0.950 224 3H11 PC3 20 3H11 PC3 20 4.639 6.869 0.125 225 1H12 PC3 20 1H12 PC3 20 -5.674 8.181 2.735 226 2H12 PC3 20 2H12 PC3 20 -5.444 9.868 2.533 227 1H22 PC3 20 1H22 PC3 20 -6.960 8.443 0.267 228 2H22 PC3 20 2H22 PC3 20 -7.715 8.519 1.835 229 1H14 PC3 20 1H14 PC3 20 -4.593 0.774 -1.636 230 2H14 PC3 20 2H14 PC3 20 -6.208 1.440 -1.537 231 1H15 PC3 20 1H15 PC3 20 -5.842 -0.224 0.288 232 2H15 PC3 20 2H15 PC3 20 -6.180 1.362 0.968 233 1H16 PC3 20 1H16 PC3 20 3.013 0.959 -1.542 234 2H16 PC3 20 2H16 PC3 20 3.690 2.534 -1.218 235 1H17 PC3 20 1H17 PC3 20 4.378 1.615 -3.470 236 2H17 PC3 20 2H17 PC3 20 2.706 1.583 -4.006 237 1H18 PC3 20 1H18 PC3 20 1.406 10.659 -0.151 238 2H18 PC3 20 2H18 PC3 20 3.100 10.273 -0.426 239 2H19 PC3 20 2H19 PC3 20 2.684 11.412 1.808 240 1H19 PC3 20 1H19 PC3 20 3.452 9.843 1.960 Start of MODEL 12 1 1H ACE 0 1H ACE 0 -1.910 -7.474 2.177 2 2H ACE 0 2H ACE 0 -2.662 -7.640 0.575 3 3H ACE 0 3H ACE 0 -3.649 -7.134 1.989 4 H CYS 1 H CYS 1 -3.962 -5.562 0.124 5 HA CYS 1 HA CYS 1 -1.842 -3.325 -0.354 6 1HB CYS 1 1HB CYS 1 -3.515 -4.134 -2.102 7 2HB CYS 1 2HB CYS 1 -4.851 -3.473 -1.138 8 H GLY 2 H GLY 2 -4.078 -3.698 2.320 9 1HA GLY 2 1HA GLY 2 -3.995 -0.715 2.977 10 2HA GLY 2 2HA GLY 2 -4.755 -1.948 3.948 11 H ALA 3 H ALA 3 -2.279 -3.716 4.071 12 HA ALA 3 HA ALA 3 -1.021 -2.279 6.400 13 1HB ALA 3 1HB ALA 3 -0.135 -4.529 6.893 14 2HB ALA 3 2HB ALA 3 -0.781 -5.153 5.345 15 3HB ALA 3 3HB ALA 3 -1.900 -4.572 6.628 16 H GLU 4 H GLU 4 0.383 -3.865 3.352 17 HA GLU 4 HA GLU 4 3.020 -2.707 3.663 18 1HB GLU 4 2HB GLU 4 1.409 -3.367 1.227 19 2HB GLU 4 1HB GLU 4 3.100 -2.816 1.214 20 1HG GLU 4 1HG GLU 4 2.132 -5.470 2.479 21 2HG GLU 4 2HG GLU 4 3.026 -5.313 0.977 22 H ALA 5 H ALA 5 0.139 -1.353 2.268 23 HA ALA 5 HA ALA 5 1.074 1.465 1.513 24 1HB ALA 5 1HB ALA 5 -1.427 1.927 1.783 25 2HB ALA 5 2HB ALA 5 -1.143 0.480 0.774 26 3HB ALA 5 3HB ALA 5 -1.669 0.328 2.472 27 H ALA 6 H ALA 6 -0.529 0.177 4.606 28 HA ALA 6 HA ALA 6 -0.212 2.553 6.244 29 1HB ALA 6 1HB ALA 6 -0.254 0.922 8.085 30 2HB ALA 6 2HB ALA 6 0.088 -0.410 6.970 31 3HB ALA 6 3HB ALA 6 -1.453 0.495 6.818 32 H LYS 7 H LYS 7 2.207 -0.216 5.767 33 HA LYS 7 HA LYS 7 4.369 0.901 7.450 34 1HB LYS 7 2HB LYS 7 4.120 -1.469 6.484 35 2HB LYS 7 1HB LYS 7 4.424 -0.835 4.879 36 1HG LYS 7 1HG LYS 7 6.771 -0.046 5.831 37 2HG LYS 7 2HG LYS 7 6.440 -1.081 7.207 38 1HD LYS 7 1HD LYS 7 6.482 -1.930 4.219 39 2HD LYS 7 2HD LYS 7 7.820 -2.158 5.333 40 1HE LYS 7 1HE LYS 7 6.472 -3.791 6.722 41 2HE LYS 7 2HE LYS 7 5.033 -3.477 5.740 42 1HZ LYS 7 1HZ LYS 7 6.137 -4.322 3.748 43 2HZ LYS 7 2HZ LYS 7 6.069 -5.444 4.788 44 3HZ LYS 7 3HZ LYS 7 7.550 -4.690 4.525 45 H ALA 8 H ALA 8 3.881 1.365 3.912 46 HA ALA 8 HA ALA 8 5.816 3.501 3.443 47 1HB ALA 8 1HB ALA 8 3.073 3.046 2.219 48 2HB ALA 8 2HB ALA 8 4.622 2.282 1.724 49 3HB ALA 8 3HB ALA 8 4.400 4.059 1.572 50 H HIS 9 H HIS 9 2.345 3.734 4.558 51 HA HIS 9 HA HIS 9 2.260 6.710 4.900 52 1HB HIS 9 1HB HIS 9 0.672 4.437 6.153 53 2HB HIS 9 2HB HIS 9 0.210 6.116 6.234 54 HD1 HIS 9 HD1 HIS 9 -1.848 3.945 5.084 55 HD2 HIS 9 HD2 HIS 9 0.816 6.352 2.728 56 HE1 HIS 9 HE1 HIS 9 -2.627 3.892 2.614 57 H ALA 10 H ALA 10 2.594 4.545 7.961 58 HA ALA 10 HA ALA 10 3.924 6.215 9.479 59 1HB ALA 10 1HB ALA 10 5.159 4.105 10.261 60 2HB ALA 10 2HB ALA 10 4.791 3.318 8.719 61 3HB ALA 10 3HB ALA 10 3.472 3.727 9.836 62 H LYS 11 H LYS 11 5.691 4.709 6.791 63 HA LYS 11 HA LYS 11 8.304 5.956 7.598 64 1HB LYS 11 1HB LYS 11 8.061 3.718 6.270 65 2HB LYS 11 2HB LYS 11 7.694 4.692 4.866 66 1HG LYS 11 2HG LYS 11 10.083 4.119 4.770 67 2HG LYS 11 1HG LYS 11 9.950 5.844 5.065 68 1HD LYS 11 2HD LYS 11 10.229 5.261 7.644 69 2HD LYS 11 1HD LYS 11 10.681 3.646 7.133 70 1HE LYS 11 1HE LYS 11 12.686 4.553 5.916 71 2HE LYS 11 2HE LYS 11 12.070 6.214 6.068 72 1HZ LYS 11 1HZ LYS 11 12.589 4.665 8.613 73 2HZ LYS 11 2HZ LYS 11 13.724 5.700 7.941 74 3HZ LYS 11 3HZ LYS 11 12.282 6.216 8.415 75 H ALA 12 H ALA 12 5.950 6.762 5.153 76 HA ALA 12 HA ALA 12 7.171 9.315 4.313 77 1HB ALA 12 1HB ALA 12 5.478 8.112 2.931 78 2HB ALA 12 2HB ALA 12 4.237 8.377 4.188 79 3HB ALA 12 3HB ALA 12 4.933 9.757 3.315 80 H ALA 13 H ALA 13 4.147 9.268 6.308 81 HA ALA 13 HA ALA 13 4.222 11.452 7.929 82 1HB ALA 13 1HB ALA 13 3.971 8.612 9.033 83 2HB ALA 13 2HB ALA 13 3.273 10.087 9.762 84 3HB ALA 13 3HB ALA 13 2.699 9.520 8.174 85 H GLU 14 H GLU 14 6.678 9.215 8.325 86 HA GLU 14 HA GLU 14 8.231 10.679 10.541 87 1HB GLU 14 2HB GLU 14 8.298 8.197 10.483 88 2HB GLU 14 1HB GLU 14 8.846 8.207 8.827 89 1HG GLU 14 2HG GLU 14 10.937 9.662 10.104 90 2HG GLU 14 1HG GLU 14 10.453 8.539 11.363 91 H ALA 15 H ALA 15 9.405 9.712 7.259 92 HA ALA 15 HA ALA 15 10.872 12.368 6.974 93 1HB ALA 15 1HB ALA 15 12.074 11.192 5.135 94 2HB ALA 15 2HB ALA 15 10.951 9.810 5.245 95 3HB ALA 15 3HB ALA 15 12.037 10.192 6.605 96 H GLY 16 H GLY 16 8.319 10.848 5.203 97 1HA GLY 16 2HA GLY 16 7.896 13.014 3.074 98 2HA GLY 16 1HA GLY 16 7.087 11.430 3.163 99 H CYS 17 H CYS 17 4.975 11.874 3.421 100 HA CYS 17 HA CYS 17 4.272 12.468 6.143 101 1HB CYS 17 2HB CYS 17 3.238 14.566 6.088 102 2HB CYS 17 1HB CYS 17 4.368 14.891 4.785 103 1HN NH2 18 1HN NH2 18 1.514 13.380 5.334 104 2HN NH2 18 2HN NH2 18 0.675 11.871 4.914 105 1H ACE 0 1H ACE 0 -8.072 -3.336 -8.070 106 2H ACE 0 2H ACE 0 -8.945 -2.013 -8.878 107 3H ACE 0 3H ACE 0 -7.188 -2.173 -9.115 108 H CYS 1 H CYS 1 -6.135 -2.402 -6.888 109 HA CYS 1 HA CYS 1 -7.252 -0.503 -4.685 110 1HB CYS 1 2HB CYS 1 -6.274 -2.717 -4.011 111 2HB CYS 1 1HB CYS 1 -4.696 -2.264 -4.684 112 H GLY 2 H GLY 2 -4.932 -0.021 -7.338 113 1HA GLY 2 2HA GLY 2 -3.559 2.292 -5.967 114 2HA GLY 2 1HA GLY 2 -3.284 1.758 -7.583 115 H ALA 3 H ALA 3 -6.626 2.192 -7.607 116 HA ALA 3 HA ALA 3 -6.297 4.924 -8.885 117 1HB ALA 3 1HB ALA 3 -7.442 3.050 -10.064 118 2HB ALA 3 2HB ALA 3 -8.660 2.928 -8.757 119 3HB ALA 3 3HB ALA 3 -8.576 4.396 -9.774 120 H GLU 4 H GLU 4 -8.742 3.724 -6.379 121 HA GLU 4 HA GLU 4 -9.266 6.443 -5.462 122 1HB GLU 4 1HB GLU 4 -10.597 4.309 -4.855 123 2HB GLU 4 2HB GLU 4 -9.393 4.033 -3.604 124 1HG GLU 4 1HG GLU 4 -11.374 5.172 -2.619 125 2HG GLU 4 2HG GLU 4 -10.016 6.275 -2.530 126 H ALA 5 H ALA 5 -6.680 4.378 -4.695 127 HA ALA 5 HA ALA 5 -5.124 6.083 -2.671 128 1HB ALA 5 1HB ALA 5 -4.091 4.267 -4.988 129 2HB ALA 5 2HB ALA 5 -4.420 3.647 -3.358 130 3HB ALA 5 3HB ALA 5 -3.138 4.858 -3.678 131 H ALA 6 H ALA 6 -4.919 5.790 -6.386 132 HA ALA 6 HA ALA 6 -2.980 7.671 -6.684 133 1HB ALA 6 1HB ALA 6 -5.346 6.980 -8.502 134 2HB ALA 6 2HB ALA 6 -3.685 6.302 -8.496 135 3HB ALA 6 3HB ALA 6 -3.972 7.970 -9.052 136 H LYS 7 H LYS 7 -6.482 8.209 -6.964 137 HA LYS 7 HA LYS 7 -6.840 11.111 -7.172 138 1HB LYS 7 1HB LYS 7 -8.480 9.239 -7.643 139 2HB LYS 7 2HB LYS 7 -8.423 8.715 -5.966 140 1HG LYS 7 2HG LYS 7 -9.656 10.778 -5.253 141 2HG LYS 7 1HG LYS 7 -9.778 11.307 -6.945 142 1HD LYS 7 2HD LYS 7 -11.003 9.198 -7.566 143 2HD LYS 7 1HD LYS 7 -10.653 8.488 -5.999 144 1HE LYS 7 1HE LYS 7 -12.084 10.300 -4.876 145 2HE LYS 7 2HE LYS 7 -12.616 10.834 -6.495 146 1HZ LYS 7 1HZ LYS 7 -12.803 8.008 -5.372 147 2HZ LYS 7 2HZ LYS 7 -14.107 8.964 -5.490 148 3HZ LYS 7 3HZ LYS 7 -13.347 8.369 -6.847 149 H ALA 8 H ALA 8 -6.804 9.135 -4.088 150 HA ALA 8 HA ALA 8 -6.754 11.346 -2.152 151 1HB ALA 8 1HB ALA 8 -6.972 8.932 -1.593 152 2HB ALA 8 2HB ALA 8 -5.264 8.680 -2.070 153 3HB ALA 8 3HB ALA 8 -5.628 9.754 -0.706 154 H HIS 9 H HIS 9 -4.200 9.972 -4.215 155 HA HIS 9 HA HIS 9 -1.810 10.995 -2.659 156 1HB HIS 9 1HB HIS 9 -2.189 9.477 -5.289 157 2HB HIS 9 2HB HIS 9 -0.635 9.965 -4.656 158 HD1 HIS 9 HD1 HIS 9 -0.639 7.083 -5.084 159 HD2 HIS 9 HD2 HIS 9 -2.326 8.852 -1.547 160 HE1 HIS 9 HE1 HIS 9 -0.738 5.272 -3.247 161 H ALA 10 H ALA 10 -3.006 11.741 -6.077 162 HA ALA 10 HA ALA 10 -2.085 14.335 -6.412 163 1HB ALA 10 1HB ALA 10 -4.216 14.471 -7.850 164 2HB ALA 10 2HB ALA 10 -4.895 13.086 -6.984 165 3HB ALA 10 3HB ALA 10 -3.459 12.869 -8.006 166 H LYS 11 H LYS 11 -4.972 13.535 -4.491 167 HA LYS 11 HA LYS 11 -5.840 16.376 -3.975 168 1HB LYS 11 1HB LYS 11 -7.308 14.272 -3.889 169 2HB LYS 11 2HB LYS 11 -6.401 13.738 -2.476 170 1HG LYS 11 2HG LYS 11 -7.287 16.050 -1.400 171 2HG LYS 11 1HG LYS 11 -8.436 16.040 -2.716 172 1HD LYS 11 1HD LYS 11 -8.018 13.901 -0.520 173 2HD LYS 11 2HD LYS 11 -9.369 15.017 -0.646 174 1HE LYS 11 1HE LYS 11 -10.121 13.857 -2.816 175 2HE LYS 11 2HE LYS 11 -8.777 12.720 -2.677 176 1HZ LYS 11 1HZ LYS 11 -10.785 11.728 -1.572 177 2HZ LYS 11 2HZ LYS 11 -10.972 13.044 -0.599 178 3HZ LYS 11 3HZ LYS 11 -9.689 12.056 -0.403 179 H ALA 12 H ALA 12 -3.976 14.073 -2.105 180 HA ALA 12 HA ALA 12 -3.189 15.864 0.110 181 1HB ALA 12 1HB ALA 12 -1.577 14.023 0.597 182 2HB ALA 12 2HB ALA 12 -1.972 13.224 -0.940 183 3HB ALA 12 3HB ALA 12 -3.213 13.413 0.338 184 H ALA 13 H ALA 13 -0.827 14.572 -2.190 185 HA ALA 13 HA ALA 13 1.175 16.428 -2.504 186 1HB ALA 13 1HB ALA 13 -0.439 15.276 -4.842 187 2HB ALA 13 2HB ALA 13 0.810 14.408 -3.912 188 3HB ALA 13 3HB ALA 13 1.262 15.810 -4.917 189 H GLU 14 H GLU 14 -1.975 17.370 -3.632 190 HA GLU 14 HA GLU 14 -1.155 20.156 -4.546 191 1HB GLU 14 2HB GLU 14 -3.759 18.525 -4.343 192 2HB GLU 14 1HB GLU 14 -3.796 20.241 -4.666 193 1HG GLU 14 2HG GLU 14 -2.216 18.331 -6.504 194 2HG GLU 14 1HG GLU 14 -3.935 18.611 -6.706 195 H ALA 15 H ALA 15 -3.546 18.985 -2.066 196 HA ALA 15 HA ALA 15 -2.924 21.419 -0.306 197 1HB ALA 15 1HB ALA 15 -5.218 19.368 -0.119 198 2HB ALA 15 2HB ALA 15 -5.044 20.843 0.868 199 3HB ALA 15 3HB ALA 15 -5.295 20.978 -0.886 200 H GLY 16 H GLY 16 -2.962 17.931 0.222 201 1HA GLY 16 1HA GLY 16 -1.660 17.905 2.982 202 2HA GLY 16 2HA GLY 16 -2.182 16.516 2.015 203 H CYS 17 HN CYS 17 -0.269 15.373 1.965 204 HA CYS 17 HA CYS 17 1.303 16.259 -0.378 205 1HB CYS 17 2HB CYS 17 3.553 15.642 1.216 206 2HB CYS 17 1HB CYS 17 2.867 17.272 1.023 207 1HN NH2 18 1HN NH2 18 2.423 12.858 -0.907 208 2HN NH2 18 2HN NH2 18 2.894 14.617 -1.185 209 HA PC3 20 HA PC3 20 -2.569 1.956 -1.354 210 HB PC3 20 HB PC3 20 3.076 4.966 -0.626 211 HC PC3 20 HC PC3 20 0.053 10.182 1.452 212 HD PC3 20 HD PC3 20 -5.529 6.990 1.324 213 1H8 PC3 20 1H8 PC3 20 2.991 2.502 -2.794 214 2H8 PC3 20 2H8 PC3 20 2.927 1.301 -1.483 215 3H8 PC3 20 3H8 PC3 20 3.640 2.901 -1.191 216 1H9 PC3 20 1H9 PC3 20 -6.407 2.038 -0.760 217 2H9 PC3 20 2H9 PC3 20 -4.966 1.661 -1.712 218 3H9 PC3 20 3H9 PC3 20 -5.030 1.228 0.022 219 1H10 PC3 20 1H10 PC3 20 -5.296 10.739 2.270 220 2H10 PC3 20 2H10 PC3 20 -6.085 9.262 1.671 221 3H10 PC3 20 3H10 PC3 20 -5.424 9.317 3.321 222 1H11 PC3 20 1H11 PC3 20 2.050 10.648 1.645 223 2H11 PC3 20 2H11 PC3 20 3.698 10.046 1.346 224 3H11 PC3 20 3H11 PC3 20 2.725 10.669 -0.003 225 1H12 PC3 20 1H12 PC3 20 -0.358 0.132 -1.647 226 2H12 PC3 20 2H12 PC3 20 0.961 0.576 -2.697 227 1H22 PC3 20 1H22 PC3 20 -2.016 0.875 -3.303 228 2H22 PC3 20 2H22 PC3 20 -0.802 -0.038 -4.158 229 1H14 PC3 20 1H14 PC3 20 -7.173 3.412 0.896 230 2H14 PC3 20 2H14 PC3 20 -7.441 5.111 0.650 231 1H15 PC3 20 1H15 PC3 20 -6.963 5.617 2.900 232 2H15 PC3 20 2H15 PC3 20 -7.437 3.955 3.118 233 1H16 PC3 20 1H16 PC3 20 -1.665 11.760 1.466 234 2H16 PC3 20 2H16 PC3 20 -3.312 11.920 2.004 235 1H17 PC3 20 1H17 PC3 20 -1.130 10.911 3.921 236 2H17 PC3 20 2H17 PC3 20 -2.722 11.531 4.336 237 1H18 PC3 20 1H18 PC3 20 4.936 8.010 0.198 238 2H18 PC3 20 2H18 PC3 20 4.569 6.350 -0.303 239 2H19 PC3 20 2H19 PC3 20 5.098 7.639 -2.356 240 1H19 PC3 20 1H19 PC3 20 3.983 8.929 -1.913 Start of MODEL 13 1 1H ACE 0 1H ACE 0 1.694 -4.467 -0.975 2 2H ACE 0 2H ACE 0 0.386 -5.127 -1.981 3 3H ACE 0 3H ACE 0 0.466 -5.515 -0.226 4 H CYS 1 H CYS 1 -1.785 -4.629 -0.987 5 HA CYS 1 HA CYS 1 -2.004 -1.506 -0.882 6 1HB CYS 1 1HB CYS 1 -3.348 -2.747 -2.567 7 2HB CYS 1 2HB CYS 1 -4.160 -3.711 -1.318 8 H GLY 2 H GLY 2 -2.289 -3.949 1.647 9 1HA GLY 2 2HA GLY 2 -3.856 -1.932 3.376 10 2HA GLY 2 1HA GLY 2 -3.781 -3.632 3.720 11 H ALA 3 H ALA 3 -1.374 -4.475 4.208 12 HA ALA 3 HA ALA 3 -0.351 -2.675 6.375 13 1HB ALA 3 1HB ALA 3 0.866 -4.687 7.058 14 2HB ALA 3 2HB ALA 3 0.382 -5.537 5.559 15 3HB ALA 3 3HB ALA 3 -0.858 -5.047 6.771 16 H GLU 4 H GLU 4 1.241 -4.105 3.396 17 HA GLU 4 HA GLU 4 3.754 -2.706 3.698 18 1HB GLU 4 1HB GLU 4 2.160 -3.575 1.306 19 2HB GLU 4 2HB GLU 4 3.707 -2.755 1.147 20 1HG GLU 4 1HG GLU 4 3.437 -5.444 2.671 21 2HG GLU 4 2HG GLU 4 3.904 -5.311 0.977 22 H ALA 5 H ALA 5 0.807 -1.650 2.195 23 HA ALA 5 HA ALA 5 1.470 1.246 1.527 24 1HB ALA 5 1HB ALA 5 -0.564 -0.074 0.688 25 2HB ALA 5 2HB ALA 5 -1.053 1.416 1.539 26 3HB ALA 5 3HB ALA 5 -1.189 -0.145 2.357 27 H ALA 6 H ALA 6 -0.072 -0.208 4.517 28 HA ALA 6 HA ALA 6 -0.165 2.256 6.141 29 1HB ALA 6 1HB ALA 6 -1.206 0.061 6.662 30 2HB ALA 6 2HB ALA 6 0.427 -0.656 6.892 31 3HB ALA 6 3HB ALA 6 -0.119 0.632 7.985 32 H LYS 7 H LYS 7 2.547 -0.247 5.748 33 HA LYS 7 HA LYS 7 4.496 1.072 7.549 34 1HB LYS 7 2HB LYS 7 4.752 -1.218 6.867 35 2HB LYS 7 1HB LYS 7 4.561 -0.881 5.177 36 1HG LYS 7 2HG LYS 7 7.040 0.340 6.458 37 2HG LYS 7 1HG LYS 7 7.004 -1.410 6.387 38 1HD LYS 7 2HD LYS 7 6.476 0.394 3.928 39 2HD LYS 7 1HD LYS 7 8.072 -0.193 4.337 40 1HE LYS 7 2HE LYS 7 7.598 -2.484 3.770 41 2HE LYS 7 1HE LYS 7 5.917 -2.362 4.136 42 1HZ LYS 7 1HZ LYS 7 7.138 -1.100 1.667 43 2HZ LYS 7 2HZ LYS 7 6.239 -2.482 1.766 44 3HZ LYS 7 3HZ LYS 7 5.540 -1.018 2.074 45 H ALA 8 H ALA 8 4.144 1.487 4.024 46 HA ALA 8 HA ALA 8 5.863 3.808 3.617 47 1HB ALA 8 1HB ALA 8 3.219 3.107 2.301 48 2HB ALA 8 2HB ALA 8 4.454 4.246 1.701 49 3HB ALA 8 3HB ALA 8 4.839 2.504 1.861 50 H HIS 9 H HIS 9 2.325 3.775 4.460 51 HA HIS 9 HA HIS 9 1.990 6.720 4.822 52 1HB HIS 9 1HB HIS 9 0.492 4.283 5.891 53 2HB HIS 9 2HB HIS 9 -0.142 5.908 5.950 54 HD1 HIS 9 HD1 HIS 9 -1.468 3.244 4.554 55 HD2 HIS 9 HD2 HIS 9 0.713 6.292 2.484 56 HE1 HIS 9 HE1 HIS 9 -2.318 3.361 2.066 57 H ALA 10 H ALA 10 2.181 4.550 7.881 58 HA ALA 10 HA ALA 10 3.222 6.265 9.530 59 1HB ALA 10 1HB ALA 10 4.383 3.448 8.845 60 2HB ALA 10 2HB ALA 10 2.923 3.734 9.818 61 3HB ALA 10 3HB ALA 10 4.522 4.235 10.425 62 H LYS 11 H LYS 11 5.389 4.950 7.018 63 HA LYS 11 HA LYS 11 7.907 6.198 8.045 64 1HB LYS 11 1HB LYS 11 7.878 4.313 6.398 65 2HB LYS 11 2HB LYS 11 7.155 5.354 5.189 66 1HG LYS 11 1HG LYS 11 9.493 5.181 4.635 67 2HG LYS 11 2HG LYS 11 9.227 6.814 5.178 68 1HD LYS 11 2HD LYS 11 9.997 5.300 7.588 69 2HD LYS 11 1HD LYS 11 10.958 4.650 6.300 70 1HE LYS 11 2HE LYS 11 12.319 6.380 7.189 71 2HE LYS 11 1HE LYS 11 11.695 7.115 5.707 72 1HZ LYS 11 1HZ LYS 11 9.848 8.164 7.272 73 2HZ LYS 11 2HZ LYS 11 11.363 8.633 7.780 74 3HZ LYS 11 3HZ LYS 11 10.591 7.477 8.522 75 H ALA 12 H ALA 12 5.574 7.358 5.699 76 HA ALA 12 HA ALA 12 6.670 10.066 5.332 77 1HB ALA 12 1HB ALA 12 3.839 8.852 4.913 78 2HB ALA 12 2HB ALA 12 4.302 10.473 4.368 79 3HB ALA 12 3HB ALA 12 5.117 9.051 3.684 80 H ALA 13 H ALA 13 3.613 9.369 7.177 81 HA ALA 13 HA ALA 13 3.477 11.634 8.920 82 1HB ALA 13 1HB ALA 13 1.743 9.819 8.553 83 2HB ALA 13 2HB ALA 13 2.089 10.021 10.285 84 3HB ALA 13 3HB ALA 13 2.790 8.652 9.402 85 H GLU 14 H GLU 14 5.978 9.495 9.005 86 HA GLU 14 HA GLU 14 6.729 9.888 12.000 87 1HB GLU 14 2HB GLU 14 6.956 7.626 11.349 88 2HB GLU 14 1HB GLU 14 7.730 7.986 9.836 89 1HG GLU 14 1HG GLU 14 9.394 8.916 12.196 90 2HG GLU 14 2HG GLU 14 9.053 7.193 12.213 91 H ALA 15 H ALA 15 8.394 10.181 8.821 92 HA ALA 15 HA ALA 15 9.767 12.798 9.764 93 1HB ALA 15 1HB ALA 15 11.053 11.000 8.627 94 2HB ALA 15 2HB ALA 15 9.938 11.094 7.202 95 3HB ALA 15 3HB ALA 15 10.967 12.491 7.628 96 H GLY 16 H GLY 16 7.075 12.517 9.159 97 1HA GLY 16 2HA GLY 16 5.051 13.344 8.410 98 2HA GLY 16 1HA GLY 16 5.575 14.930 8.783 99 H CYS 17 H CYS 17 6.015 12.649 6.831 100 HA CYS 17 HA CYS 17 5.980 11.903 4.615 101 1HB CYS 17 1HB CYS 17 3.954 13.294 4.038 102 2HB CYS 17 2HB CYS 17 4.976 14.706 3.695 103 1HN NH2 18 1HN NH2 18 7.264 15.144 5.160 104 2HN NH2 18 2HN NH2 18 8.829 14.876 4.360 105 1H ACE 0 1H ACE 0 -9.922 0.900 -5.805 106 2H ACE 0 2H ACE 0 -10.993 -0.191 -4.860 107 3H ACE 0 3H ACE 0 -11.246 1.574 -4.820 108 H CYS 1 H CYS 1 -8.012 0.313 -2.564 109 HA CYS 1 HA CYS 1 -8.945 -1.623 -4.821 110 1HB CYS 1 2HB CYS 1 -7.637 -2.043 -2.513 111 2HB CYS 1 1HB CYS 1 -6.834 -2.711 -3.917 112 H GLY 2 H GLY 2 -6.891 1.244 -4.999 113 1HA GLY 2 1HA GLY 2 -4.867 1.110 -6.731 114 2HA GLY 2 2HA GLY 2 -6.008 0.398 -7.848 115 H ALA 3 H ALA 3 -8.223 1.964 -7.757 116 HA ALA 3 HA ALA 3 -7.251 4.558 -8.984 117 1HB ALA 3 1HB ALA 3 -10.047 3.256 -8.771 118 2HB ALA 3 2HB ALA 3 -8.907 3.100 -10.150 119 3HB ALA 3 3HB ALA 3 -9.616 4.688 -9.746 120 H GLU 4 H GLU 4 -9.677 3.841 -6.231 121 HA GLU 4 HA GLU 4 -9.523 6.592 -5.347 122 1HB GLU 4 1HB GLU 4 -10.409 4.086 -3.943 123 2HB GLU 4 2HB GLU 4 -10.342 5.643 -3.136 124 1HG GLU 4 1HG GLU 4 -12.124 4.941 -5.561 125 2HG GLU 4 2HG GLU 4 -12.652 5.386 -3.952 126 H ALA 5 H ALA 5 -7.306 4.084 -4.757 127 HA ALA 5 HA ALA 5 -5.370 5.616 -2.919 128 1HB ALA 5 1HB ALA 5 -4.940 3.143 -3.544 129 2HB ALA 5 2HB ALA 5 -3.576 4.220 -4.043 130 3HB ALA 5 3HB ALA 5 -4.713 3.645 -5.241 131 H ALA 6 H ALA 6 -5.607 5.302 -6.603 132 HA ALA 6 HA ALA 6 -3.404 6.920 -7.125 133 1HB ALA 6 1HB ALA 6 -5.975 6.525 -8.752 134 2HB ALA 6 2HB ALA 6 -4.523 5.478 -8.745 135 3HB ALA 6 3HB ALA 6 -4.442 7.145 -9.407 136 H LYS 7 H LYS 7 -6.849 7.807 -7.192 137 HA LYS 7 HA LYS 7 -7.061 10.692 -7.314 138 1HB LYS 7 1HB LYS 7 -8.886 8.877 -7.413 139 2HB LYS 7 2HB LYS 7 -8.536 8.444 -5.778 140 1HG LYS 7 1HG LYS 7 -10.300 9.495 -5.183 141 2HG LYS 7 2HG LYS 7 -9.372 10.968 -5.184 142 1HD LYS 7 1HD LYS 7 -10.368 11.764 -7.213 143 2HD LYS 7 2HD LYS 7 -10.651 10.139 -7.850 144 1HE LYS 7 1HE LYS 7 -12.435 9.692 -6.108 145 2HE LYS 7 2HE LYS 7 -12.243 11.312 -5.455 146 1HZ LYS 7 1HZ LYS 7 -13.001 10.647 -8.306 147 2HZ LYS 7 2HZ LYS 7 -12.840 12.196 -7.764 148 3HZ LYS 7 3HZ LYS 7 -14.053 11.221 -7.186 149 H ALA 8 H ALA 8 -6.858 8.787 -4.181 150 HA ALA 8 HA ALA 8 -6.395 10.932 -2.308 151 1HB ALA 8 1HB ALA 8 -4.962 8.238 -2.383 152 2HB ALA 8 2HB ALA 8 -5.199 9.338 -1.003 153 3HB ALA 8 3HB ALA 8 -6.621 8.523 -1.753 154 H HIS 9 H HIS 9 -4.093 9.378 -4.602 155 HA HIS 9 HA HIS 9 -1.545 10.460 -3.358 156 1HB HIS 9 2HB HIS 9 -2.198 8.870 -5.871 157 2HB HIS 9 1HB HIS 9 -0.583 9.331 -5.351 158 HD1 HIS 9 HD1 HIS 9 -1.052 6.364 -5.653 159 HD2 HIS 9 HD2 HIS 9 -1.890 8.540 -2.055 160 HE1 HIS 9 HE1 HIS 9 -1.151 4.658 -3.658 161 H ALA 10 H ALA 10 -3.158 11.216 -6.559 162 HA ALA 10 HA ALA 10 -2.188 13.779 -7.013 163 1HB ALA 10 1HB ALA 10 -5.107 12.695 -7.240 164 2HB ALA 10 2HB ALA 10 -4.463 14.048 -8.179 165 3HB ALA 10 3HB ALA 10 -3.820 12.404 -8.428 166 H LYS 11 H LYS 11 -4.825 13.126 -4.745 167 HA LYS 11 HA LYS 11 -5.465 16.007 -4.026 168 1HB LYS 11 2HB LYS 11 -7.159 14.268 -3.851 169 2HB LYS 11 1HB LYS 11 -6.178 13.276 -2.795 170 1HG LYS 11 1HG LYS 11 -6.772 16.094 -1.782 171 2HG LYS 11 2HG LYS 11 -8.178 15.071 -1.953 172 1HD LYS 11 2HD LYS 11 -7.391 13.388 -0.410 173 2HD LYS 11 1HD LYS 11 -5.716 13.907 -0.499 174 1HE LYS 11 2HE LYS 11 -6.124 15.987 0.733 175 2HE LYS 11 1HE LYS 11 -7.875 15.760 0.705 176 1HZ LYS 11 1HZ LYS 11 -6.043 14.515 2.617 177 2HZ LYS 11 2HZ LYS 11 -6.619 13.335 1.790 178 3HZ LYS 11 3HZ LYS 11 -7.668 14.271 2.553 179 H ALA 12 H ALA 12 -3.642 13.471 -2.474 180 HA ALA 12 HA ALA 12 -2.348 15.098 -0.406 181 1HB ALA 12 1HB ALA 12 -2.499 12.585 -0.408 182 2HB ALA 12 2HB ALA 12 -1.326 12.516 -1.750 183 3HB ALA 12 3HB ALA 12 -0.849 13.155 -0.159 184 H ALA 13 H ALA 13 -0.356 13.977 -3.199 185 HA ALA 13 HA ALA 13 1.454 15.950 -3.660 186 1HB ALA 13 1HB ALA 13 0.951 14.036 -5.180 187 2HB ALA 13 2HB ALA 13 -0.447 14.916 -5.839 188 3HB ALA 13 3HB ALA 13 1.208 15.534 -6.114 189 H GLU 14 H GLU 14 -1.748 16.750 -3.972 190 HA GLU 14 HA GLU 14 -1.433 19.702 -4.760 191 1HB GLU 14 1HB GLU 14 -3.365 18.712 -5.661 192 2HB GLU 14 2HB GLU 14 -3.796 17.830 -4.238 193 1HG GLU 14 1HG GLU 14 -4.009 20.831 -3.863 194 2HG GLU 14 2HG GLU 14 -5.049 20.160 -5.103 195 H ALA 15 H ALA 15 -3.168 18.487 -1.846 196 HA ALA 15 HA ALA 15 -1.736 20.547 -0.133 197 1HB ALA 15 1HB ALA 15 -4.092 18.658 0.494 198 2HB ALA 15 2HB ALA 15 -3.535 20.012 1.519 199 3HB ALA 15 3HB ALA 15 -4.201 20.329 -0.096 200 H GLY 16 H GLY 16 -1.735 17.102 -0.116 201 1HA GLY 16 2HA GLY 16 0.020 16.668 2.362 202 2HA GLY 16 1HA GLY 16 -0.807 15.417 1.414 203 H CYS 17 HN CYS 17 0.603 14.184 0.492 204 HA CYS 17 HA CYS 17 2.170 15.302 -1.701 205 1HB CYS 17 1HB CYS 17 4.434 14.334 -0.905 206 2HB CYS 17 2HB CYS 17 3.824 15.381 0.392 207 1HN NH2 18 1HN NH2 18 2.250 11.903 -3.103 208 2HN NH2 18 2HN NH2 18 3.009 13.573 -3.235 209 HA PC3 20 HA PC3 20 1.545 9.176 0.855 210 HB PC3 20 HB PC3 20 2.517 3.366 -1.745 211 HC PC3 20 HC PC3 20 -3.748 2.200 -1.356 212 HD PC3 20 HD PC3 20 -4.771 8.113 0.962 213 1H8 PC3 20 1H8 PC3 20 4.613 4.155 -1.122 214 2H8 PC3 20 2H8 PC3 20 4.640 5.384 -2.418 215 3H8 PC3 20 3H8 PC3 20 5.414 5.716 -0.849 216 1H9 PC3 20 1H9 PC3 20 -0.992 11.845 2.158 217 2H9 PC3 20 2H9 PC3 20 0.365 11.416 1.101 218 3H9 PC3 20 3H9 PC3 20 0.290 10.782 2.759 219 1H10 PC3 20 1H10 PC3 20 -6.825 7.301 0.556 220 2H10 PC3 20 2H10 PC3 20 -7.196 5.803 1.445 221 3H10 PC3 20 3H10 PC3 20 -7.570 5.939 -0.282 222 1H11 PC3 20 1H11 PC3 20 -2.897 0.350 -1.988 223 2H11 PC3 20 2H11 PC3 20 -1.406 -0.339 -2.688 224 3H11 PC3 20 3H11 PC3 20 -2.348 0.853 -3.608 225 1H12 PC3 20 1H12 PC3 20 4.319 8.809 0.207 226 2H12 PC3 20 2H12 PC3 20 4.732 8.034 -1.301 227 1H22 PC3 20 1H22 PC3 20 2.661 10.204 -0.845 228 2H22 PC3 20 2H22 PC3 20 3.988 10.173 -1.955 229 1H14 PC3 20 1H14 PC3 20 -3.130 11.658 1.595 230 2H14 PC3 20 2H14 PC3 20 -4.213 10.723 0.614 231 1H15 PC3 20 1H15 PC3 20 -5.072 9.544 2.763 232 2H15 PC3 20 2H15 PC3 20 -3.960 10.551 3.704 233 1H16 PC3 20 1H16 PC3 20 -7.276 3.536 -0.392 234 2H16 PC3 20 2H16 PC3 20 -6.206 2.760 -1.524 235 1H17 PC3 20 1H17 PC3 20 -5.001 1.653 0.581 236 2H17 PC3 20 2H17 PC3 20 -6.312 2.322 1.545 237 1H18 PC3 20 1H18 PC3 20 0.840 0.258 -3.289 238 2H18 PC3 20 2H18 PC3 20 1.876 1.687 -3.405 239 2H19 PC3 20 2H19 PC3 20 1.719 -0.247 -0.997 240 1H19 PC3 20 1H19 PC3 20 3.063 -0.092 -2.125 Start of MODEL 14 1 1H ACE 0 1H ACE 0 -7.862 -3.766 5.770 2 2H ACE 0 2H ACE 0 -6.951 -2.304 5.318 3 3H ACE 0 3H ACE 0 -8.643 -2.522 4.762 4 H CYS 1 H CYS 1 -7.054 -1.966 2.908 5 HA CYS 1 HA CYS 1 -6.742 -4.589 1.166 6 1HB CYS 1 1HB CYS 1 -8.190 -2.572 0.457 7 2HB CYS 1 2HB CYS 1 -6.705 -1.611 0.298 8 H GLY 2 H GLY 2 -4.430 -2.773 3.039 9 1HA GLY 2 2HA GLY 2 -2.115 -3.668 1.377 10 2HA GLY 2 1HA GLY 2 -2.460 -1.951 1.226 11 H ALA 3 H ALA 3 -1.749 -4.445 3.757 12 HA ALA 3 HA ALA 3 -0.827 -2.495 5.742 13 1HB ALA 3 1HB ALA 3 -1.545 -4.778 6.278 14 2HB ALA 3 2HB ALA 3 0.108 -4.459 6.865 15 3HB ALA 3 3HB ALA 3 -0.129 -5.456 5.398 16 H GLU 4 H GLU 4 1.020 -4.149 3.221 17 HA GLU 4 HA GLU 4 3.662 -2.956 3.722 18 1HB GLU 4 2HB GLU 4 3.099 -4.807 2.259 19 2HB GLU 4 1HB GLU 4 2.345 -3.654 1.117 20 1HG GLU 4 1HG GLU 4 4.604 -4.297 0.284 21 2HG GLU 4 2HG GLU 4 4.658 -2.607 0.743 22 H ALA 5 H ALA 5 1.004 -1.781 1.809 23 HA ALA 5 HA ALA 5 1.938 1.043 1.099 24 1HB ALA 5 1HB ALA 5 -0.921 -0.059 1.658 25 2HB ALA 5 2HB ALA 5 -0.520 1.433 0.824 26 3HB ALA 5 3HB ALA 5 -0.108 -0.143 0.079 27 H ALA 6 H ALA 6 -0.099 -0.195 3.936 28 HA ALA 6 HA ALA 6 -0.168 2.269 5.505 29 1HB ALA 6 1HB ALA 6 0.129 -0.623 6.454 30 2HB ALA 6 2HB ALA 6 -1.405 0.120 5.886 31 3HB ALA 6 3HB ALA 6 -0.551 0.747 7.344 32 H LYS 7 H LYS 7 2.395 -0.428 5.599 33 HA LYS 7 HA LYS 7 4.169 0.923 7.541 34 1HB LYS 7 1HB LYS 7 4.255 -1.499 6.736 35 2HB LYS 7 2HB LYS 7 4.762 -0.953 5.155 36 1HG LYS 7 2HG LYS 7 6.907 0.059 6.375 37 2HG LYS 7 1HG LYS 7 6.344 -0.788 7.803 38 1HD LYS 7 2HD LYS 7 7.897 -2.318 6.816 39 2HD LYS 7 1HD LYS 7 6.322 -2.986 6.401 40 1HE LYS 7 2HE LYS 7 6.531 -1.729 4.085 41 2HE LYS 7 1HE LYS 7 8.171 -1.292 4.536 42 1HZ LYS 7 1HZ LYS 7 8.670 -3.830 4.625 43 2HZ LYS 7 2HZ LYS 7 7.053 -4.091 4.245 44 3HZ LYS 7 3HZ LYS 7 7.900 -3.410 3.185 45 H ALA 8 H ALA 8 4.247 1.221 3.954 46 HA ALA 8 HA ALA 8 6.161 3.411 3.691 47 1HB ALA 8 1HB ALA 8 3.655 2.858 2.079 48 2HB ALA 8 2HB ALA 8 5.048 3.872 1.618 49 3HB ALA 8 3HB ALA 8 5.267 2.098 1.852 50 H HIS 9 H HIS 9 2.545 3.552 4.220 51 HA HIS 9 HA HIS 9 2.260 6.520 4.421 52 1HB HIS 9 1HB HIS 9 0.638 4.242 5.623 53 2HB HIS 9 2HB HIS 9 0.106 5.904 5.435 54 HD1 HIS 9 HD1 HIS 9 -1.672 3.617 4.275 55 HD2 HIS 9 HD2 HIS 9 1.109 5.962 2.085 56 HE1 HIS 9 HE1 HIS 9 -2.118 3.239 1.754 57 H ALA 10 H ALA 10 2.219 4.483 7.588 58 HA ALA 10 HA ALA 10 3.206 6.275 9.249 59 1HB ALA 10 1HB ALA 10 4.409 4.262 10.296 60 2HB ALA 10 2HB ALA 10 4.325 3.409 8.745 61 3HB ALA 10 3HB ALA 10 2.828 3.782 9.628 62 H LYS 11 H LYS 11 5.453 4.807 6.927 63 HA LYS 11 HA LYS 11 7.875 6.181 8.099 64 1HB LYS 11 1HB LYS 11 7.765 3.914 6.716 65 2HB LYS 11 2HB LYS 11 7.815 4.915 5.288 66 1HG LYS 11 1HG LYS 11 9.880 4.974 7.613 67 2HG LYS 11 2HG LYS 11 10.038 3.911 6.246 68 1HD LYS 11 1HD LYS 11 10.888 5.491 4.848 69 2HD LYS 11 2HD LYS 11 9.712 6.704 5.233 70 1HE LYS 11 1HE LYS 11 12.187 6.058 7.010 71 2HE LYS 11 2HE LYS 11 12.123 7.338 5.799 72 1HZ LYS 11 1HZ LYS 11 10.471 7.216 8.355 73 2HZ LYS 11 2HZ LYS 11 11.438 8.369 7.985 74 3HZ LYS 11 3HZ LYS 11 10.008 8.171 7.163 75 H ALA 12 H ALA 12 5.830 6.838 5.304 76 HA ALA 12 HA ALA 12 7.046 9.417 4.505 77 1HB ALA 12 1HB ALA 12 5.633 8.083 2.932 78 2HB ALA 12 2HB ALA 12 4.911 9.691 3.201 79 3HB ALA 12 3HB ALA 12 4.220 8.263 4.005 80 H ALA 13 H ALA 13 3.765 9.234 5.946 81 HA ALA 13 HA ALA 13 3.321 11.514 7.411 82 1HB ALA 13 1HB ALA 13 3.160 8.688 8.575 83 2HB ALA 13 2HB ALA 13 2.201 10.099 9.105 84 3HB ALA 13 3HB ALA 13 1.981 9.436 7.468 85 H GLU 14 H GLU 14 5.813 9.435 8.433 86 HA GLU 14 HA GLU 14 6.838 11.205 10.732 87 1HB GLU 14 1HB GLU 14 6.843 8.853 11.211 88 2HB GLU 14 2HB GLU 14 7.540 8.398 9.690 89 1HG GLU 14 1HG GLU 14 9.398 10.108 11.381 90 2HG GLU 14 2HG GLU 14 8.925 8.583 12.112 91 H ALA 15 H ALA 15 8.937 9.731 8.312 92 HA ALA 15 HA ALA 15 10.760 10.566 6.843 93 1HB ALA 15 1HB ALA 15 11.219 11.350 9.173 94 2HB ALA 15 2HB ALA 15 10.417 12.908 8.760 95 3HB ALA 15 3HB ALA 15 11.880 12.396 7.857 96 H GLY 16 H GLY 16 8.161 11.209 6.236 97 1HA GLY 16 2HA GLY 16 8.317 13.013 3.751 98 2HA GLY 16 1HA GLY 16 7.335 11.545 3.829 99 H CYS 17 H CYS 17 5.395 12.527 3.492 100 HA CYS 17 HA CYS 17 4.088 12.959 6.070 101 1HB CYS 17 2HB CYS 17 2.842 15.141 4.838 102 2HB CYS 17 1HB CYS 17 4.298 15.295 5.843 103 1HN NH2 18 1HN NH2 18 2.748 11.407 5.922 104 2HN NH2 18 2HN NH2 18 1.688 10.998 4.556 105 1H ACE 0 1H ACE 0 -9.005 1.200 -6.338 106 2H ACE 0 2H ACE 0 -10.495 0.357 -6.834 107 3H ACE 0 3H ACE 0 -10.075 0.461 -5.107 108 H CYS 1 H CYS 1 -7.405 -2.170 -5.812 109 HA CYS 1 HA CYS 1 -7.841 0.396 -4.103 110 1HB CYS 1 1HB CYS 1 -5.619 -1.744 -3.873 111 2HB CYS 1 2HB CYS 1 -6.044 -0.496 -2.703 112 H GLY 2 H GLY 2 -6.021 -0.202 -7.082 113 1HA GLY 2 2HA GLY 2 -3.886 1.836 -6.521 114 2HA GLY 2 1HA GLY 2 -4.181 1.079 -8.056 115 H ALA 3 H ALA 3 -7.016 2.010 -8.296 116 HA ALA 3 HA ALA 3 -6.572 4.865 -9.118 117 1HB ALA 3 1HB ALA 3 -8.932 4.689 -9.864 118 2HB ALA 3 2HB ALA 3 -7.979 3.290 -10.427 119 3HB ALA 3 3HB ALA 3 -9.109 3.113 -9.042 120 H GLU 4 H GLU 4 -8.594 3.393 -6.416 121 HA GLU 4 HA GLU 4 -9.141 5.941 -5.180 122 1HB GLU 4 1HB GLU 4 -8.907 3.123 -3.969 123 2HB GLU 4 2HB GLU 4 -9.482 4.522 -3.075 124 1HG GLU 4 2HG GLU 4 -10.911 3.228 -5.487 125 2HG GLU 4 1HG GLU 4 -11.446 3.247 -3.814 126 H ALA 5 H ALA 5 -6.337 3.974 -4.909 127 HA ALA 5 HA ALA 5 -4.673 5.703 -3.008 128 1HB ALA 5 1HB ALA 5 -2.756 4.632 -4.306 129 2HB ALA 5 2HB ALA 5 -3.821 3.998 -5.491 130 3HB ALA 5 3HB ALA 5 -3.900 3.343 -3.855 131 H ALA 6 H ALA 6 -4.942 5.572 -6.720 132 HA ALA 6 HA ALA 6 -3.061 7.508 -7.154 133 1HB ALA 6 1HB ALA 6 -4.209 7.813 -9.376 134 2HB ALA 6 2HB ALA 6 -5.630 6.947 -8.733 135 3HB ALA 6 3HB ALA 6 -4.051 6.101 -8.863 136 H LYS 7 H LYS 7 -6.586 7.997 -6.991 137 HA LYS 7 HA LYS 7 -6.942 10.915 -7.000 138 1HB LYS 7 2HB LYS 7 -8.664 9.030 -7.341 139 2HB LYS 7 1HB LYS 7 -8.483 8.547 -5.685 140 1HG LYS 7 1HG LYS 7 -9.307 11.429 -5.896 141 2HG LYS 7 2HG LYS 7 -10.359 10.418 -6.843 142 1HD LYS 7 1HD LYS 7 -9.805 10.250 -3.825 143 2HD LYS 7 2HD LYS 7 -11.299 10.724 -4.589 144 1HE LYS 7 2HE LYS 7 -10.132 7.862 -4.365 145 2HE LYS 7 1HE LYS 7 -11.534 8.471 -3.557 146 1HZ LYS 7 1HZ LYS 7 -11.394 8.173 -6.569 147 2HZ LYS 7 2HZ LYS 7 -12.010 7.070 -5.559 148 3HZ LYS 7 3HZ LYS 7 -12.772 8.515 -5.693 149 H ALA 8 H ALA 8 -6.618 8.756 -4.046 150 HA ALA 8 HA ALA 8 -6.371 10.842 -2.009 151 1HB ALA 8 1HB ALA 8 -5.094 9.181 -0.793 152 2HB ALA 8 2HB ALA 8 -6.520 8.415 -1.579 153 3HB ALA 8 3HB ALA 8 -4.872 8.191 -2.256 154 H HIS 9 H HIS 9 -4.016 9.659 -4.425 155 HA HIS 9 HA HIS 9 -1.505 10.635 -3.030 156 1HB HIS 9 2HB HIS 9 -2.118 9.254 -5.692 157 2HB HIS 9 1HB HIS 9 -0.515 9.772 -5.228 158 HD1 HIS 9 HD1 HIS 9 -0.354 6.918 -5.747 159 HD2 HIS 9 HD2 HIS 9 -1.926 8.412 -2.026 160 HE1 HIS 9 HE1 HIS 9 -0.305 5.003 -4.014 161 H ALA 10 H ALA 10 -3.050 11.593 -6.232 162 HA ALA 10 HA ALA 10 -2.196 14.215 -6.478 163 1HB ALA 10 1HB ALA 10 -5.037 12.952 -6.822 164 2HB ALA 10 2HB ALA 10 -4.480 14.405 -7.662 165 3HB ALA 10 3HB ALA 10 -3.724 12.831 -8.011 166 H LYS 11 H LYS 11 -4.855 13.230 -4.309 167 HA LYS 11 HA LYS 11 -5.526 16.071 -3.586 168 1HB LYS 11 2HB LYS 11 -7.216 14.167 -3.509 169 2HB LYS 11 1HB LYS 11 -6.401 13.547 -2.084 170 1HG LYS 11 2HG LYS 11 -8.482 14.889 -1.536 171 2HG LYS 11 1HG LYS 11 -7.040 15.513 -0.741 172 1HD LYS 11 2HD LYS 11 -6.802 17.336 -2.423 173 2HD LYS 11 1HD LYS 11 -8.148 16.718 -3.373 174 1HE LYS 11 1HE LYS 11 -9.742 17.268 -1.470 175 2HE LYS 11 2HE LYS 11 -8.366 17.742 -0.442 176 1HZ LYS 11 1HZ LYS 11 -9.327 19.777 -1.761 177 2HZ LYS 11 2HZ LYS 11 -7.737 19.493 -2.057 178 3HZ LYS 11 3HZ LYS 11 -8.719 19.063 -3.148 179 H ALA 12 H ALA 12 -3.736 13.557 -1.971 180 HA ALA 12 HA ALA 12 -2.670 15.140 0.262 181 1HB ALA 12 1HB ALA 12 -2.531 12.665 0.157 182 2HB ALA 12 2HB ALA 12 -0.892 13.363 0.326 183 3HB ALA 12 3HB ALA 12 -1.437 12.742 -1.252 184 H ALA 13 H ALA 13 -0.555 14.312 -2.498 185 HA ALA 13 HA ALA 13 1.238 16.371 -2.783 186 1HB ALA 13 1HB ALA 13 0.880 14.522 -4.390 187 2HB ALA 13 2HB ALA 13 -0.557 15.344 -5.052 188 3HB ALA 13 3HB ALA 13 1.063 16.068 -5.256 189 H GLU 14 H GLU 14 -2.029 17.070 -3.295 190 HA GLU 14 HA GLU 14 -1.695 20.065 -3.890 191 1HB GLU 14 2HB GLU 14 -3.538 18.834 -4.994 192 2HB GLU 14 1HB GLU 14 -4.156 18.272 -3.464 193 1HG GLU 14 1HG GLU 14 -4.224 21.171 -3.242 194 2HG GLU 14 2HG GLU 14 -4.703 20.833 -4.891 195 H ALA 15 H ALA 15 -3.702 18.577 -1.293 196 HA ALA 15 HA ALA 15 -2.825 20.717 0.670 197 1HB ALA 15 1HB ALA 15 -5.228 20.155 0.326 198 2HB ALA 15 2HB ALA 15 -4.750 19.882 2.016 199 3HB ALA 15 3HB ALA 15 -4.954 18.493 0.915 200 H GLY 16 H GLY 16 -2.322 17.305 0.537 201 1HA GLY 16 1HA GLY 16 -0.875 16.928 3.212 202 2HA GLY 16 2HA GLY 16 -1.328 15.669 2.039 203 H CYS 17 HN CYS 17 0.634 14.833 1.562 204 HA CYS 17 HA CYS 17 1.817 16.311 -0.692 205 1HB CYS 17 2HB CYS 17 4.101 16.505 0.018 206 2HB CYS 17 1HB CYS 17 3.224 17.015 1.455 207 1HN NH2 18 1HN NH2 18 2.454 13.193 1.121 208 2HN NH2 18 2HN NH2 18 2.722 12.347 -0.486 209 HA PC3 20 HA PC3 20 -4.848 6.897 0.924 210 HB PC3 20 HB PC3 20 -2.625 1.598 -1.973 211 HC PC3 20 HC PC3 20 3.271 4.006 -1.692 212 HD PC3 20 HD PC3 20 1.030 9.461 0.814 213 1H8 PC3 20 1H8 PC3 20 -6.372 2.265 -1.552 214 2H8 PC3 20 2H8 PC3 20 -5.413 1.305 -0.399 215 3H8 PC3 20 3H8 PC3 20 -4.899 1.458 -2.106 216 1H9 PC3 20 1H9 PC3 20 -4.271 10.470 2.006 217 2H9 PC3 20 2H9 PC3 20 -4.236 9.134 3.178 218 3H9 PC3 20 3H9 PC3 20 -5.167 8.972 1.682 219 1H10 PC3 20 1H10 PC3 20 3.385 9.558 0.978 220 2H10 PC3 20 2H10 PC3 20 4.791 8.839 0.178 221 3H10 PC3 20 3H10 PC3 20 3.640 9.800 -0.774 222 1H11 PC3 20 1H11 PC3 20 3.304 1.153 -1.676 223 2H11 PC3 20 2H11 PC3 20 3.379 2.331 -3.018 224 3H11 PC3 20 3H11 PC3 20 2.619 0.751 -3.272 225 1H12 PC3 20 1H12 PC3 20 -6.718 5.653 0.442 226 2H12 PC3 20 2H12 PC3 20 -7.162 4.034 -0.027 227 1H22 PC3 20 1H22 PC3 20 -6.286 3.084 2.109 228 2H22 PC3 20 2H22 PC3 20 -7.406 4.385 2.449 229 1H14 PC3 20 1H14 PC3 20 -1.320 11.522 1.606 230 2H14 PC3 20 2H14 PC3 20 -2.088 10.835 3.002 231 1H15 PC3 20 1H15 PC3 20 0.903 10.899 2.420 232 2H15 PC3 20 2H15 PC3 20 0.006 11.668 3.687 233 1H16 PC3 20 1H16 PC3 20 5.478 7.110 -1.328 234 2H16 PC3 20 2H16 PC3 20 5.116 5.409 -1.507 235 1H17 PC3 20 1H17 PC3 20 4.331 7.643 -3.506 236 2H17 PC3 20 2H17 PC3 20 5.584 6.440 -3.729 237 1H18 PC3 20 1H18 PC3 20 0.349 -0.513 -2.660 238 2H18 PC3 20 2H18 PC3 20 -1.350 0.031 -2.643 239 2H19 PC3 20 2H19 PC3 20 -0.701 -0.226 -5.032 240 1H19 PC3 20 1H19 PC3 20 0.787 0.687 -4.789
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