File: MakeSpectrumProcessor_test.hin

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parent folder | download | duplicates (27)
; HyperChem file created by BALL
;
forcefield AMBER
sys 0
mol 1 
res 1 MET 1 - -
atom 1 CA C ** - 0 24.869 9.401 3.374 4 14 s 2 s 3 s 16 s 
atom 2 HA H ** - 0 24.552 10.036 4.186 1 1 s 
atom 3 CB C ** - 0 23.878 9.523 2.215 4 4 s 5 s 1 s 6 s 
atom 4 1HB H ** - 0 24.142 8.828 1.436 1 3 s 
atom 5 2HB H ** - 0 23.905 10.53 1.824 1 3 s 
atom 6 CG C ** - 0 22.469 9.208 2.721 4 7 s 8 s 3 s 9 s 
atom 7 1HG H ** - 0 22.136 10.002 3.374 1 6 s 
atom 8 2HG H ** - 0 22.483 8.276 3.266 1 6 s 
atom 9 SD S ** - 0 21.339 9.068 1.315 2 10 s 6 s 
atom 10 CE C ** - 0 21.802 7.39 0.821 4 11 s 12 s 13 s 9 s 
atom 11 1HE H ** - 0 22.457 6.963 1.569 1 10 s 
atom 12 2HE H ** - 0 22.314 7.42 -0.127 1 10 s 
atom 13 3HE H ** - 0 20.91 6.784 0.728 1 10 s 
atom 14 C C ** - 0 24.967 7.945 3.857 3 1 s 15 a 20 s 
atom 15 O O ** - 0 24.509 7.634 4.938 1 14 a 
atom 16 N N ** - 0 26.174 9.88 2.835 4 17 s 18 s 19 s 1 s 
atom 17 1H H ** - 0 26.33 10.865 3.131 1 16 s 
atom 18 2H H ** - 0 26.159 9.831 1.795 1 16 s 
atom 19 3H H ** - 0 26.942 9.285 3.203 1 16 s 
endres 1
res 2 PRO 2 - -
atom 20 N N ** - 0 25.552 7.087 3.051 3 21 s 29 s 14 s 
atom 21 CA C ** - 0 25.678 5.662 3.449 4 32 s 23 s 20 s 22 s 
atom 22 HA H ** - 0 24.723 5.265 3.752 1 21 s 
atom 23 CB C ** - 0 26.153 4.969 2.175 4 24 s 25 s 21 s 26 s 
atom 24 1HB H ** - 0 25.313 4.577 1.624 1 23 s 
atom 25 2HB H ** - 0 26.851 4.179 2.416 1 23 s 
atom 26 CG C ** - 0 26.828 6.041 1.383 4 27 s 28 s 23 s 29 s 
atom 27 1HG H ** - 0 26.724 5.844 0.328 1 26 s 
atom 28 2HG H ** - 0 27.876 6.09 1.65 1 26 s 
atom 29 CD C ** - 0 26.146 7.339 1.728 4 31 s 30 s 20 s 26 s 
atom 30 2HD H ** - 0 26.871 8.136 1.773 1 29 s 
atom 31 1HD H ** - 0 25.376 7.562 1.008 1 29 s 
atom 32 C C ** - 0 26.708 5.515 4.57 3 21 s 33 a 34 s 
atom 33 O O ** - 0 27.495 6.408 4.811 1 32 a 
endres 2
res 3 PRO 3 - -
atom 34 N N ** - 0 26.664 4.387 5.223 3 35 s 43 s 32 s 
atom 35 CA C ** - 0 27.604 4.116 6.338 4 46 s 37 s 34 s 36 s 
atom 36 HA H ** - 0 27.6 4.928 7.046 1 35 s 
atom 37 CB C ** - 0 27.038 2.854 6.984 4 38 s 39 s 35 s 40 s 
atom 38 1HB H ** - 0 26.383 3.11 7.802 1 37 s 
atom 39 2HB H ** - 0 27.84 2.215 7.326 1 37 s 
atom 40 CG C ** - 0 26.259 2.181 5.899 4 41 s 42 s 37 s 43 s 
atom 41 1HG H ** - 0 25.429 1.638 6.322 1 40 s 
atom 42 2HG H ** - 0 26.902 1.507 5.349 1 40 s 
atom 43 CD C ** - 0 25.746 3.266 4.988 4 45 s 44 s 34 s 40 s 
atom 44 2HD H ** - 0 25.791 2.945 3.956 1 43 s 
atom 45 1HD H ** - 0 24.74 3.546 5.259 1 43 s 
atom 46 C C ** - 0 29.016 3.869 5.8 3 35 s 47 a 48 s 
atom 47 O O ** - 0 29.196 3.382 4.702 1 46 a 
endres 3
res 4 LYS 4 - -
atom 48 N N ** - 0 30.019 4.199 6.566 3 49 s 50 s 46 s 
atom 49 H H ** - 0 29.853 4.588 7.45 1 48 s 
atom 50 CA C ** - 0 31.419 3.98 6.099 4 68 s 51 s 52 s 48 s 
atom 51 HA H ** - 0 32.121 4.362 6.824 1 50 s 
atom 52 CB C ** - 0 31.56 2.461 5.988 4 53 s 54 s 50 s 55 s 
atom 53 1HB H ** - 0 32.558 2.214 5.656 1 52 s 
atom 54 2HB H ** - 0 30.839 2.084 5.277 1 52 s 
atom 55 CG C ** - 0 31.311 1.824 7.356 4 56 s 57 s 52 s 58 s 
atom 56 1HG H ** - 0 30.978 0.805 7.224 1 55 s 
atom 57 2HG H ** - 0 30.554 2.386 7.883 1 55 s 
atom 58 CD C ** - 0 32.61 1.832 8.165 4 59 s 60 s 55 s 61 s 
atom 59 1HD H ** - 0 32.852 2.845 8.448 1 58 s 
atom 60 2HD H ** - 0 33.41 1.425 7.563 1 58 s 
atom 61 CE C ** - 0 32.435 0.98 9.425 4 62 s 63 s 58 s 64 s 
atom 62 1HE H ** - 0 31.919 0.062 9.191 1 61 s 
atom 63 2HE H ** - 0 31.895 1.535 10.181 1 61 s 
atom 64 NZ N ** - 0 33.82 0.684 9.885 4 65 s 66 s 67 s 61 s 
atom 65 1HZ H ** - 0 34.112 -0.249 9.532 1 64 s 
atom 66 2HZ H ** - 0 33.848 0.687 10.925 1 64 s 
atom 67 3HZ H ** - 0 34.47 1.409 9.519 1 64 s 
atom 68 C C ** - 0 31.637 4.651 4.737 3 50 s 69 a 70 s 
atom 69 O O ** - 0 31.198 5.76 4.507 1 68 a 
endres 4
res 5 GLY 5 - -
atom 70 N N ** - 0 32.313 3.992 3.834 3 71 s 72 s 68 s 
atom 71 H H ** - 0 32.662 3.1 4.035 1 70 s 
atom 72 CA C ** - 0 32.556 4.601 2.494 4 73 s 74 s 75 s 70 s 
atom 73 1HA H ** - 0 32.855 5.631 2.614 1 72 s 
atom 74 2HA H ** - 0 31.648 4.555 1.909 1 72 s 
atom 75 C C ** - 0 33.668 3.834 1.775 3 72 s 76 a 77 s 
atom 76 O O ** - 0 33.68 2.619 1.746 1 75 a 
endres 5
res 6 LYS 6 - -
atom 77 N N ** - 0 34.603 4.535 1.192 3 78 s 79 s 75 s 
atom 78 H H ** - 0 34.575 5.514 1.227 1 77 s 
atom 79 CA C ** - 0 35.715 3.847 0.473 4 97 s 80 s 81 s 77 s 
atom 80 HA H ** - 0 36.29 4.557 -0.099 1 79 s 
atom 81 CB C ** - 0 36.584 3.234 1.572 4 82 s 83 s 79 s 84 s 
atom 82 1HB H ** - 0 37.317 2.578 1.127 1 81 s 
atom 83 2HB H ** - 0 35.959 2.669 2.249 1 81 s 
atom 84 CG C ** - 0 37.299 4.344 2.345 4 85 s 86 s 81 s 87 s 
atom 85 1HG H ** - 0 37.714 3.937 3.255 1 84 s 
atom 86 2HG H ** - 0 36.594 5.126 2.587 1 84 s 
atom 87 CD C ** - 0 38.429 4.921 1.487 4 88 s 89 s 84 s 90 s 
atom 88 1HD H ** - 0 38.025 5.276 0.551 1 87 s 
atom 89 2HD H ** - 0 39.162 4.151 1.294 1 87 s 
atom 90 CE C ** - 0 39.092 6.085 2.229 4 91 s 92 s 87 s 93 s 
atom 91 1HE H ** - 0 39.559 5.736 3.137 1 90 s 
atom 92 2HE H ** - 0 38.362 6.852 2.45 1 90 s 
atom 93 NZ N ** - 0 40.125 6.603 1.29 4 94 s 95 s 96 s 90 s 
atom 94 1HZ H ** - 0 40.901 7.034 1.831 1 93 s 
atom 95 2HZ H ** - 0 39.698 7.317 0.664 1 93 s 
atom 96 3HZ H ** - 0 40.499 5.82 0.718 1 93 s 
atom 97 C C ** - 0 35.159 2.748 -0.436 3 79 s 98 a 99 s 
atom 98 O O ** - 0 35.427 1.579 -0.244 1 97 a 
endres 6
res 7 SER 7 - -
atom 99 N N ** - 0 34.389 3.11 -1.425 3 100 s 101 s 97 s 
atom 100 H H ** - 0 34.182 4.058 -1.566 1 99 s 
atom 101 CA C ** - 0 33.824 2.077 -2.339 4 108 s 102 s 103 s 99 s 
atom 102 HA H ** - 0 33.028 1.537 -1.851 1 101 s 
atom 103 CB C ** - 0 33.272 2.858 -3.53 4 104 s 105 s 101 s 106 s 
atom 104 1HB H ** - 0 32.487 3.521 -3.192 1 103 s 
atom 105 2HB H ** - 0 32.87 2.172 -4.258 1 103 s 
atom 106 OG O ** - 0 34.321 3.61 -4.126 2 103 s 107 s 
atom 107 HG H ** - 0 33.927 4.35 -4.594 1 106 s 
atom 108 C C ** - 0 34.927 1.116 -2.791 3 101 s 109 a 110 s 
atom 109 O O ** - 0 34.677 -0.034 -3.094 1 108 a 
endres 7
res 8 GLY 8 - -
atom 110 N N ** - 0 36.146 1.579 -2.839 3 111 s 112 s 108 s 
atom 111 H H ** - 0 36.327 2.51 -2.591 1 110 s 
atom 112 CA C ** - 0 37.264 0.694 -3.272 4 113 s 114 s 115 s 110 s 
atom 113 1HA H ** - 0 38.173 1.271 -3.344 1 112 s 
atom 114 2HA H ** - 0 37.031 0.267 -4.237 1 112 s 
atom 115 C C ** - 0 37.459 -0.428 -2.25 3 112 s 116 a 117 s 
atom 116 O O ** - 0 38.177 -0.28 -1.281 1 115 a 
endres 8
res 9 SER 9 - -
atom 117 N N ** - 0 36.829 -1.552 -2.46 3 118 s 119 s 115 s 
atom 118 H H ** - 0 36.257 -1.653 -3.25 1 117 s 
atom 119 CA C ** - 0 36.983 -2.684 -1.502 4 126 s 120 s 121 s 117 s 
atom 120 HA H ** - 0 36.691 -2.381 -0.509 1 119 s 
atom 121 CB C ** - 0 36.04 -3.77 -2.017 4 122 s 123 s 119 s 124 s 
atom 122 1HB H ** - 0 36.339 -4.06 -3.016 1 121 s 
atom 123 2HB H ** - 0 35.032 -3.393 -2.042 1 121 s 
atom 124 OG O ** - 0 36.098 -4.893 -1.147 2 121 s 125 s 
atom 125 HG H ** - 0 35.344 -4.849 -0.555 1 124 s 
atom 126 C C ** - 0 38.43 -3.184 -1.506 3 119 s 127 a 128 s 
atom 127 O O ** - 0 39.105 -3.146 -2.515 1 126 a 
endres 9
res 10 GLY 10 - -
atom 128 N N ** - 0 38.911 -3.655 -0.389 3 129 s 130 s 126 s 
atom 129 H H ** - 0 38.352 -3.679 0.416 1 128 s 
atom 130 CA C ** - 0 40.313 -4.157 -0.339 4 131 s 132 s 133 s 128 s 
atom 131 1HA H ** - 0 40.574 -4.397 0.68 1 130 s 
atom 132 2HA H ** - 0 40.982 -3.396 -0.715 1 130 s 
atom 133 C C ** - 0 40.432 -5.414 -1.2 3 130 s 134 a 135 s 
atom 134 O O ** - 0 39.471 -6.128 -1.409 1 133 a 
endres 10
res 11 LYS 11 - -
atom 135 N N ** - 0 41.602 -5.692 -1.704 3 136 s 137 s 133 s 
atom 136 H H ** - 0 42.366 -5.103 -1.525 1 135 s 
atom 137 CA C ** - 0 41.778 -6.905 -2.553 4 155 s 138 s 139 s 135 s 
atom 138 HA H ** - 0 40.894 -7.521 -2.519 1 137 s 
atom 139 CB C ** - 0 41.989 -6.371 -3.97 4 140 s 141 s 137 s 142 s 
atom 140 1HB H ** - 0 41.143 -5.765 -4.255 1 139 s 
atom 141 2HB H ** - 0 42.088 -7.2 -4.656 1 139 s 
atom 142 CG C ** - 0 43.26 -5.52 -4.01 4 143 s 144 s 139 s 145 s 
atom 143 1HG H ** - 0 43.876 -5.752 -3.155 1 142 s 
atom 144 2HG H ** - 0 42.992 -4.473 -3.988 1 142 s 
atom 145 CD C ** - 0 44.037 -5.823 -5.292 4 146 s 147 s 142 s 148 s 
atom 146 1HD H ** - 0 43.397 -5.669 -6.147 1 145 s 
atom 147 2HD H ** - 0 44.375 -6.849 -5.273 1 145 s 
atom 148 CE C ** - 0 45.245 -4.888 -5.389 4 149 s 150 s 145 s 151 s 
atom 149 1HE H ** - 0 45.829 -4.933 -4.483 1 148 s 
atom 150 2HE H ** - 0 44.921 -3.875 -5.581 1 148 s 
atom 151 NZ N ** - 0 46.042 -5.408 -6.535 4 152 s 153 s 154 s 148 s 
atom 152 1HZ H ** - 0 46.212 -6.425 -6.407 1 151 s 
atom 153 2HZ H ** - 0 46.952 -4.905 -6.579 1 151 s 
atom 154 3HZ H ** - 0 45.517 -5.255 -7.419 1 151 s 
atom 155 C C ** - 0 43.002 -7.699 -2.091 3 137 s 156 a 157 s 
atom 156 O O ** - 0 43.821 -7.212 -1.337 1 155 a 
endres 11
res 12 ALA 12 - -
atom 157 N N ** - 0 43.133 -8.918 -2.536 3 158 s 159 s 155 s 
atom 158 H H ** - 0 42.462 -9.294 -3.143 1 157 s 
atom 159 CA C ** - 0 44.305 -9.739 -2.12 4 165 s 160 s 161 s 157 s 
atom 160 HA H ** - 0 44.245 -10.728 -2.547 1 159 s 
atom 161 CB C ** - 0 45.522 -9.001 -2.679 4 162 s 163 s 164 s 159 s 
atom 162 1HB H ** - 0 45.368 -7.936 -2.591 1 161 s 
atom 163 2HB H ** - 0 45.654 -9.261 -3.719 1 161 s 
atom 164 3HB H ** - 0 46.402 -9.285 -2.122 1 161 s 
atom 165 C C ** - 0 44.38 -9.817 -0.593 3 159 s 166 a 167 s 
atom 166 O O ** - 0 43.422 -9.538 0.1 1 165 a 
endres 12
res 13 GLY 13 - -
atom 167 N N ** - 0 45.511 -10.194 -0.065 3 168 s 169 s 165 s 
atom 168 H H ** - 0 46.272 -10.415 -0.641 1 167 s 
atom 169 CA C ** - 0 45.647 -10.289 1.416 4 170 s 171 s 172 s 167 s 
atom 170 1HA H ** - 0 46.009 -11.27 1.682 1 169 s 
atom 171 2HA H ** - 0 44.684 -10.121 1.876 1 169 s 
atom 172 C C ** - 0 46.639 -9.234 1.907 3 169 s 173 a 174 s 
atom 173 O O ** - 0 47.426 -8.704 1.147 1 172 a 
endres 13
res 14 LYS 14 - -
atom 174 N N ** - 0 46.606 -8.924 3.173 3 175 s 176 s 172 s 
atom 175 H H ** - 0 45.962 -9.363 3.767 1 174 s 
atom 176 CA C ** - 0 47.543 -7.902 3.719 4 194 s 177 s 178 s 174 s 
atom 177 HA H ** - 0 47.377 -6.947 3.246 1 176 s 
atom 178 CB C ** - 0 47.2 -7.815 5.205 4 179 s 180 s 176 s 181 s 
atom 179 1HB H ** - 0 47.451 -8.747 5.688 1 178 s 
atom 180 2HB H ** - 0 46.143 -7.623 5.319 1 178 s 
atom 181 CG C ** - 0 47.997 -6.681 5.852 4 182 s 183 s 178 s 184 s 
atom 182 1HG H ** - 0 47.658 -5.733 5.46 1 181 s 
atom 183 2HG H ** - 0 49.047 -6.808 5.633 1 181 s 
atom 184 CD C ** - 0 47.781 -6.711 7.365 4 185 s 186 s 181 s 187 s 
atom 185 1HD H ** - 0 46.732 -6.855 7.577 1 184 s 
atom 186 2HD H ** - 0 48.111 -5.776 7.795 1 184 s 
atom 187 CE C ** - 0 48.583 -7.864 7.972 4 188 s 189 s 184 s 190 s 
atom 188 1HE H ** - 0 48.476 -8.754 7.373 1 187 s 
atom 189 2HE H ** - 0 48.262 -8.049 8.988 1 187 s 
atom 190 NZ N ** - 0 49.998 -7.4 7.948 4 191 s 192 s 193 s 187 s 
atom 191 1HZ H ** - 0 50.464 -7.753 7.088 1 190 s 
atom 192 2HZ H ** - 0 50.495 -7.762 8.787 1 190 s 
atom 193 3HZ H ** - 0 50.023 -6.36 7.95 1 190 s 
atom 194 C C ** - 0 48.994 -8.353 3.524 3 176 s 195 a 196 s 
atom 195 O O ** - 0 49.847 -7.579 3.139 1 194 a 
endres 14
res 15 GLY 15 - -
atom 196 N N ** - 0 49.28 -9.599 3.785 3 197 s 198 s 194 s 
atom 197 H H ** - 0 48.578 -10.209 4.094 1 196 s 
atom 198 CA C ** - 0 50.676 -10.093 3.612 4 199 s 200 s 201 s 196 s 
atom 199 1HA H ** - 0 51.365 -9.385 4.047 1 198 s 
atom 200 2HA H ** - 0 50.891 -10.203 2.558 1 198 s 
atom 201 C C ** - 0 50.833 -11.444 4.311 3 198 s 202 a 203 s 
atom 202 O O ** - 0 51.451 -12.354 3.792 1 201 a 
endres 15
res 16 GLY 16 - -
atom 203 N N ** - 0 50.28 -11.584 5.485 3 204 s 205 s 201 s 
atom 204 H H ** - 0 49.787 -10.839 5.887 1 203 s 
atom 205 CA C ** - 0 50.401 -12.878 6.213 4 206 s 207 s 208 s 203 s 
atom 206 1HA H ** - 0 50.348 -13.694 5.509 1 205 s 
atom 207 2HA H ** - 0 49.595 -12.965 6.929 1 205 s 
atom 208 C C ** - 0 51.743 -12.928 6.944 3 205 s 209 a 210 s 
atom 209 O O ** - 0 52.154 -13.959 7.438 1 208 a 
endres 16
res 17 ALA 17 - -
atom 210 N N ** - 0 52.43 -11.822 7.016 3 211 s 212 s 208 s 
atom 211 H H ** - 0 52.081 -11.001 6.609 1 210 s 
atom 212 CA C ** - 0 53.748 -11.806 7.714 4 218 s 213 s 214 s 210 s 
atom 213 HA H ** - 0 54.106 -12.812 7.867 1 212 s 
atom 214 CB C ** - 0 54.686 -11.056 6.77 4 215 s 216 s 217 s 212 s 
atom 215 1HB H ** - 0 55.316 -10.39 7.342 1 214 s 
atom 216 2HB H ** - 0 54.103 -10.482 6.065 1 214 s 
atom 217 3HB H ** - 0 55.302 -11.764 6.235 1 214 s 
atom 218 C C ** - 0 53.631 -11.069 9.051 3 212 s 219 a 220 s 
atom 219 O O ** - 0 53.247 -9.917 9.105 1 218 a 
endres 17
res 18 ALA 18 - -
atom 220 N N ** - 0 53.961 -11.723 10.131 3 221 s 222 s 218 s 
atom 221 H H ** - 0 54.27 -12.651 10.066 1 220 s 
atom 222 CA C ** - 0 53.871 -11.059 11.463 4 228 s 223 s 224 s 220 s 
atom 223 HA H ** - 0 53.244 -10.183 11.406 1 222 s 
atom 224 CB C ** - 0 53.235 -12.101 12.384 4 225 s 226 s 227 s 222 s 
atom 225 1HB H ** - 0 53.814 -12.18 13.292 1 224 s 
atom 226 2HB H ** - 0 53.215 -13.058 11.884 1 224 s 
atom 227 3HB H ** - 0 52.226 -11.8 12.625 1 224 s 
atom 228 C C ** - 0 55.27 -10.684 11.959 3 222 s 229 a 230 s 
atom 229 O O ** - 0 56.16 -11.509 12.017 1 228 a 
endres 18
res 19 SER 19 - -
atom 230 N N ** - 0 55.472 -9.446 12.317 3 231 s 232 s 228 s 
atom 231 H H ** - 0 54.741 -8.794 12.262 1 230 s 
atom 232 CA C ** - 0 56.815 -9.02 12.807 4 239 s 233 s 234 s 230 s 
atom 233 HA H ** - 0 56.893 -7.945 12.807 1 232 s 
atom 234 CB C ** - 0 56.902 -9.55 14.238 4 235 s 236 s 232 s 237 s 
atom 235 1HB H ** - 0 56.056 -9.188 14.806 1 234 s 
atom 236 2HB H ** - 0 57.814 -9.204 14.697 1 234 s 
atom 237 OG O ** - 0 56.901 -10.971 14.214 2 234 s 238 s 
atom 238 HG H ** - 0 55.999 -11.269 14.35 1 237 s 
atom 239 C C ** - 0 57.916 -9.636 11.938 3 232 s 240 a 241 s 
atom 240 O O ** - 0 57.78 -9.749 10.736 1 239 a 
endres 19
res 20 GLY 20 - -
atom 241 N N ** - 0 59.004 -10.036 12.537 3 242 s 243 s 239 s 
atom 242 H H ** - 0 59.094 -9.937 13.508 1 241 s 
atom 243 CA C ** - 0 60.111 -10.644 11.746 4 244 s 245 s 246 s 241 s 
atom 244 1HA H ** - 0 59.842 -10.655 10.7 1 243 s 
atom 245 2HA H ** - 0 60.283 -11.655 12.086 1 243 s 
atom 246 C C ** - 0 61.383 -9.818 11.931 3 243 s 247 a 248 s 
atom 247 O O ** - 0 61.359 -8.604 11.887 1 246 a 
endres 20
res 21 SER 21 - -
atom 248 N N ** - 0 62.497 -10.465 12.138 3 249 s 250 s 246 s 
atom 249 H H ** - 0 62.496 -11.445 12.17 1 248 s 
atom 250 CA C ** - 0 63.77 -9.713 12.326 4 257 s 251 s 252 s 248 s 
atom 251 HA H ** - 0 63.7 -9.063 13.183 1 250 s 
atom 252 CB C ** - 0 64.83 -10.787 12.57 4 253 s 254 s 250 s 255 s 
atom 253 1HB H ** - 0 64.877 -11.446 11.713 1 252 s 
atom 254 2HB H ** - 0 64.572 -11.359 13.446 1 252 s 
atom 255 OG O ** - 0 66.091 -10.163 12.774 2 252 s 256 s 
atom 256 HG H ** - 0 66.653 -10.377 12.026 1 255 s 
atom 257 C C ** - 0 64.097 -8.906 11.067 3 250 s 258 a 259 s 
atom 258 O O ** - 0 63.886 -9.355 9.957 1 257 a 
endres 21
res 22 ASP 22 - -
atom 259 N N ** - 0 64.609 -7.716 11.229 3 260 s 261 s 257 s 
atom 260 H H ** - 0 64.77 -7.37 12.132 1 259 s 
atom 261 CA C ** - 0 64.945 -6.88 10.04 4 269 s 262 s 263 s 259 s 
atom 262 HA H ** - 0 64.07 -6.727 9.429 1 261 s 
atom 263 CB C ** - 0 65.418 -5.544 10.615 4 264 s 265 s 261 s 266 s 
atom 264 1HB H ** - 0 64.634 -5.116 11.222 1 263 s 
atom 265 2HB H ** - 0 65.655 -4.869 9.806 1 263 s 
atom 266 CG C ** - 0 66.662 -5.766 11.477 3 263 s 267 a 268 a 
atom 267 OD1 O ** - 0 66.529 -6.37 12.529 1 266 a 
atom 268 OD2 O ** - 0 67.725 -5.326 11.072 1 266 a 
atom 269 C C ** - 0 66.058 -7.542 9.222 3 261 s 270 a 271 s 
atom 270 O O ** - 0 66.219 -7.276 8.048 1 269 a 
endres 22
res 23 SER 23 - -
atom 271 N N ** - 0 66.823 -8.408 9.829 3 272 s 273 s 269 s 
atom 272 H H ** - 0 66.674 -8.614 10.776 1 271 s 
atom 273 CA C ** - 0 67.918 -9.09 9.08 4 280 s 274 s 275 s 271 s 
atom 274 HA H ** - 0 68.031 -8.657 8.099 1 273 s 
atom 275 CB C ** - 0 69.18 -8.848 9.907 4 276 s 277 s 273 s 278 s 
atom 276 1HB H ** - 0 69.991 -9.443 9.507 1 275 s 
atom 277 2HB H ** - 0 69.003 -9.131 10.931 1 275 s 
atom 278 OG O ** - 0 69.519 -7.468 9.855 2 275 s 279 s 
atom 279 HG H ** - 0 70.172 -7.297 10.538 1 278 s 
atom 280 C C ** - 0 67.622 -10.589 8.973 3 273 s 281 a 282 s 
atom 281 O O ** - 0 67.071 -11.187 9.877 1 280 a 
endres 23
res 24 ALA 24 - -
atom 282 N N ** - 0 67.976 -11.2 7.876 3 283 s 284 s 280 s 
atom 283 H H ** - 0 68.415 -10.701 7.156 1 282 s 
atom 284 CA C ** - 0 67.705 -12.659 7.716 4 290 s 285 s 286 s 282 s 
atom 285 HA H ** - 0 66.673 -12.875 7.94 1 284 s 
atom 286 CB C ** - 0 67.991 -12.957 6.244 4 287 s 288 s 289 s 284 s 
atom 287 1HB H ** - 0 68.964 -12.57 5.98 1 286 s 
atom 288 2HB H ** - 0 67.237 -12.489 5.629 1 286 s 
atom 289 3HB H ** - 0 67.973 -14.025 6.084 1 286 s 
atom 290 C C ** - 0 68.63 -13.477 8.622 3 284 s 291 a 292 s 
atom 291 O O ** - 0 68.233 -14.474 9.191 1 290 a 
endres 24
res 25 ASP 25 - -
atom 292 N N ** - 0 69.86 -13.065 8.762 3 293 s 294 s 290 s 
atom 293 H H ** - 0 70.164 -12.258 8.296 1 292 s 
atom 294 CA C ** - 0 70.803 -13.825 9.633 4 302 s 295 s 296 s 292 s 
atom 295 HA H ** - 0 70.261 -14.356 10.399 1 294 s 
atom 296 CB C ** - 0 71.493 -14.819 8.697 4 297 s 298 s 294 s 299 s 
atom 297 1HB H ** - 0 70.749 -15.436 8.217 1 296 s 
atom 298 2HB H ** - 0 72.165 -15.443 9.268 1 296 s 
atom 299 CG C ** - 0 72.284 -14.057 7.633 3 296 s 300 a 301 a 
atom 300 OD1 O ** - 0 73.062 -14.688 6.937 1 299 a 
atom 301 OD2 O ** - 0 72.098 -12.856 7.531 1 299 a 
atom 302 C C ** - 0 71.827 -12.876 10.262 3 294 s 303 a 304 s 
atom 303 O O ** - 0 71.942 -11.729 9.877 1 302 a 
endres 25
res 26 LYS 26 - -
atom 304 N N ** - 0 72.569 -13.344 11.228 3 305 s 306 s 302 s 
atom 305 H H ** - 0 72.46 -14.272 11.524 1 304 s 
atom 306 CA C ** - 0 73.583 -12.468 11.882 4 324 s 307 s 308 s 304 s 
atom 307 HA H ** - 0 73.509 -11.46 11.507 1 306 s 
atom 308 CB C ** - 0 73.229 -12.5 13.37 4 309 s 310 s 306 s 311 s 
atom 309 1HB H ** - 0 73.927 -11.887 13.92 1 308 s 
atom 310 2HB H ** - 0 73.282 -13.518 13.73 1 308 s 
atom 311 CG C ** - 0 71.811 -11.96 13.569 4 312 s 313 s 308 s 314 s 
atom 312 1HG H ** - 0 71.119 -12.536 12.973 1 311 s 
atom 313 2HG H ** - 0 71.775 -10.924 13.264 1 311 s 
atom 314 CD C ** - 0 71.425 -12.072 15.045 4 315 s 316 s 311 s 317 s 
atom 315 1HD H ** - 0 70.539 -11.484 15.231 1 314 s 
atom 316 2HD H ** - 0 72.236 -11.706 15.658 1 314 s 
atom 317 CE C ** - 0 71.143 -13.536 15.39 4 318 s 319 s 314 s 320 s 
atom 318 1HE H ** - 0 71.943 -14.167 15.035 1 317 s 
atom 319 2HE H ** - 0 70.198 -13.846 14.964 1 317 s 
atom 320 NZ N ** - 0 71.084 -13.574 16.877 4 321 s 322 s 323 s 317 s 
atom 321 1HZ H ** - 0 71.231 -14.549 17.206 1 320 s 
atom 322 2HZ H ** - 0 70.152 -13.237 17.195 1 320 s 
atom 323 3HZ H ** - 0 71.827 -12.963 17.27 1 320 s 
atom 324 C C ** - 0 74.992 -13.024 11.651 3 306 s 325 a 326 s 
atom 325 O O ** - 0 75.497 -13.805 12.433 1 324 a 
endres 26
res 27 LYS 27 - -
atom 326 N N ** - 0 75.627 -12.627 10.582 3 327 s 328 s 324 s 
atom 327 H H ** - 0 75.201 -11.997 9.965 1 326 s 
atom 328 CA C ** - 0 77.002 -13.134 10.298 4 346 s 329 s 330 s 326 s 
atom 329 HA H ** - 0 76.997 -14.21 10.216 1 328 s 
atom 330 CB C ** - 0 77.383 -12.511 8.955 4 331 s 332 s 328 s 333 s 
atom 331 1HB H ** - 0 77.393 -11.435 9.047 1 330 s 
atom 332 2HB H ** - 0 76.661 -12.803 8.206 1 330 s 
atom 333 CG C ** - 0 78.774 -12.997 8.543 4 334 s 335 s 330 s 336 s 
atom 334 1HG H ** - 0 78.803 -14.076 8.576 1 333 s 
atom 335 2HG H ** - 0 79.511 -12.596 9.223 1 333 s 
atom 336 CD C ** - 0 79.079 -12.525 7.12 4 337 s 338 s 333 s 339 s 
atom 337 1HD H ** - 0 80.14 -12.603 6.935 1 336 s 
atom 338 2HD H ** - 0 78.768 -11.497 7.008 1 336 s 
atom 339 CE C ** - 0 78.325 -13.401 6.118 4 340 s 341 s 336 s 342 s 
atom 340 1HE H ** - 0 77.271 -13.17 6.134 1 339 s 
atom 341 2HE H ** - 0 78.487 -14.447 6.338 1 339 s 
atom 342 NZ N ** - 0 78.903 -13.051 4.791 4 343 s 344 s 345 s 339 s 
atom 343 1HZ H ** - 0 79.126 -12.036 4.767 1 342 s 
atom 344 2HZ H ** - 0 78.214 -13.274 4.044 1 342 s 
atom 345 3HZ H ** - 0 79.773 -13.598 4.637 1 342 s 
atom 346 C C ** - 0 77.974 -12.685 11.392 3 328 s 347 a 348 s 
atom 347 O O ** - 0 78.836 -13.431 11.815 1 346 a 
endres 27
res 28 ALA 28 - -
atom 348 N N ** - 0 77.847 -11.47 11.852 3 349 s 350 s 346 s 
atom 349 H H ** - 0 77.148 -10.882 11.497 1 348 s 
atom 350 CA C ** - 0 78.768 -10.976 12.915 4 356 s 351 s 352 s 348 s 
atom 351 HA H ** - 0 78.54 -9.952 13.165 1 350 s 
atom 352 CB C ** - 0 78.506 -11.879 14.121 4 353 s 354 s 355 s 350 s 
atom 353 1HB H ** - 0 78.675 -12.908 13.843 1 352 s 
atom 354 2HB H ** - 0 77.483 -11.758 14.446 1 352 s 
atom 355 3HB H ** - 0 79.174 -11.608 14.925 1 352 s 
atom 356 C C ** - 0 80.223 -11.104 12.455 3 350 s 357 a 358 s 
atom 357 O O ** - 0 81.081 -11.548 13.192 1 356 a 
endres 28
res 29 GLN 29 - -
atom 358 N N ** - 0 80.506 -10.719 11.24 3 359 s 360 s 356 s 
atom 359 H H ** - 0 79.798 -10.365 10.663 1 358 s 
atom 360 CA C ** - 0 81.904 -10.818 10.731 4 373 s 358 s 361 s 362 s 
atom 361 HA H ** - 0 81.96 -10.444 9.721 1 360 s 
atom 362 CB C ** - 0 82.724 -9.923 11.663 4 363 s 364 s 360 s 365 s 
atom 363 1HB H ** - 0 82.717 -10.339 12.659 1 362 s 
atom 364 2HB H ** - 0 82.293 -8.933 11.683 1 362 s 
atom 365 CG C ** - 0 84.167 -9.843 11.159 4 366 s 367 s 362 s 368 s 
atom 366 1HG H ** - 0 84.53 -10.837 10.947 1 365 s 
atom 367 2HG H ** - 0 84.788 -9.386 11.917 1 365 s 
atom 368 CD C ** - 0 84.215 -9.001 9.883 3 365 s 369 d 370 s 
atom 369 OE1 O ** - 0 83.519 -9.282 8.929 1 368 d 
atom 370 NE2 N ** - 0 85.014 -7.971 9.826 3 371 s 372 s 368 s 
atom 371 1HE2 H ** - 0 85.576 -7.743 10.596 1 370 s 
atom 372 2HE2 H ** - 0 85.053 -7.425 9.013 1 370 s 
atom 373 C C ** - 0 82.387 -12.275 10.788 3 374 a 360 s 375 s 
atom 374 O O ** - 0 81.934 -13.112 10.032 1 373 a 
endres 29
res 30 GLY 30 - -
atom 375 N N ** - 0 83.299 -12.59 11.672 3 376 s 377 s 373 s 
atom 376 H H ** - 0 83.657 -11.909 12.276 1 375 s 
atom 377 CA C ** - 0 83.797 -13.992 11.761 4 378 s 379 s 380 s 375 s 
atom 378 1HA H ** - 0 83.713 -14.467 10.796 1 377 s 
atom 379 2HA H ** - 0 83.208 -14.537 12.485 1 377 s 
atom 380 C C ** - 0 85.264 -13.983 12.195 3 377 s 381 a 382 s 
atom 381 O O ** - 0 85.718 -13.052 12.83 1 380 a 
endres 30
res 31 PRO 31 - -
atom 382 N N ** - 0 85.959 -15.026 11.833 3 383 s 391 s 380 s 
atom 383 CA C ** - 0 87.396 -15.143 12.186 4 394 s 385 s 382 s 384 s 
atom 384 HA H ** - 0 87.55 -14.956 13.236 1 383 s 
atom 385 CB C ** - 0 87.727 -16.595 11.854 4 386 s 387 s 383 s 388 s 
atom 386 1HB H ** - 0 87.621 -17.216 12.73 1 385 s 
atom 387 2HB H ** - 0 88.731 -16.669 11.458 1 385 s 
atom 388 CG C ** - 0 86.725 -16.995 10.819 4 389 s 390 s 385 s 391 s 
atom 389 1HG H ** - 0 86.498 -18.046 10.91 1 388 s 
atom 390 2HG H ** - 0 87.113 -16.784 9.832 1 388 s 
atom 391 CD C ** - 0 85.48 -16.183 11.07 4 393 s 392 s 382 s 388 s 
atom 392 2HD H ** - 0 85.04 -15.868 10.134 1 391 s 
atom 393 1HD H ** - 0 84.77 -16.747 11.655 1 391 s 
atom 394 C C ** - 0 88.231 -14.185 11.33 3 383 s 395 a 396 s 
atom 395 O O ** - 0 88.77 -14.562 10.309 1 394 a 
endres 31
res 32 LYS 32 - -
atom 396 N N ** - 0 88.341 -12.949 11.736 3 397 s 398 s 394 s 
atom 397 H H ** - 0 87.897 -12.662 12.562 1 396 s 
atom 398 CA C ** - 0 89.139 -11.973 10.939 4 416 s 399 s 400 s 396 s 
atom 399 HA H ** - 0 89.598 -12.462 10.094 1 398 s 
atom 400 CB C ** - 0 88.126 -10.936 10.453 4 401 s 402 s 398 s 403 s 
atom 401 1HB H ** - 0 87.681 -10.441 11.304 1 400 s 
atom 402 2HB H ** - 0 87.355 -11.428 9.878 1 400 s 
atom 403 CG C ** - 0 88.836 -9.9 9.578 4 404 s 405 s 400 s 406 s 
atom 404 1HG H ** - 0 89.342 -10.401 8.767 1 403 s 
atom 405 2HG H ** - 0 89.557 -9.36 10.174 1 403 s 
atom 406 CD C ** - 0 87.807 -8.921 9.008 4 407 s 408 s 403 s 409 s 
atom 407 1HD H ** - 0 87.231 -8.494 9.814 1 406 s 
atom 408 2HD H ** - 0 87.148 -9.446 8.331 1 406 s 
atom 409 CE C ** - 0 88.53 -7.804 8.253 4 410 s 411 s 406 s 412 s 
atom 410 1HE H ** - 0 89.521 -7.658 8.652 1 409 s 
atom 411 2HE H ** - 0 87.96 -6.885 8.307 1 409 s 
atom 412 NZ N ** - 0 88.612 -8.285 6.846 4 413 s 414 s 415 s 409 s 
atom 413 1HZ H ** - 0 89.389 -7.798 6.357 1 412 s 
atom 414 2HZ H ** - 0 87.714 -8.083 6.358 1 412 s 
atom 415 3HZ H ** - 0 88.788 -9.309 6.839 1 412 s 
atom 416 C C ** - 0 90.204 -11.31 11.817 3 398 s 417 a 418 s 
atom 417 O O ** - 0 89.934 -10.881 12.921 1 416 a 
endres 32
res 33 GLY 33 - -
atom 418 N N ** - 0 91.414 -11.222 11.334 3 419 s 420 s 416 s 
atom 419 H H ** - 0 91.612 -11.572 10.44 1 418 s 
atom 420 CA C ** - 0 92.494 -10.585 12.14 4 421 s 422 s 423 s 418 s 
atom 421 1HA H ** - 0 92.388 -10.874 13.174 1 420 s 
atom 422 2HA H ** - 0 92.417 -9.51 12.057 1 420 s 
atom 423 C C ** - 0 93.86 -11.042 11.625 3 420 s 424 a 425 s 
atom 424 O O ** - 0 94.761 -11.321 12.391 1 423 a 
endres 33
res 34 GLY 34 - -
atom 425 N N ** - 0 94.023 -11.12 10.331 3 426 s 427 s 423 s 
atom 426 H H ** - 0 93.284 -10.89 9.729 1 425 s 
atom 427 CA C ** - 0 95.333 -11.559 9.768 4 428 s 429 s 430 s 425 s 
atom 428 1HA H ** - 0 95.207 -11.832 8.731 1 427 s 
atom 429 2HA H ** - 0 95.695 -12.413 10.324 1 427 s 
atom 430 C C ** - 0 96.345 -10.416 9.869 3 427 s 431 a 432 s 
atom 431 O O ** - 0 96.215 -9.531 10.691 1 430 a 
endres 34
res 35 GLY 35 - -
atom 432 N N ** - 0 97.354 -10.427 9.04 3 433 s 434 s 430 s 
atom 433 H H ** - 0 97.441 -11.15 8.384 1 432 s 
atom 434 CA C ** - 0 98.373 -9.34 9.089 4 435 s 436 s 437 s 432 s 
atom 435 1HA H ** - 0 97.951 -8.471 9.572 1 434 s 
atom 436 2HA H ** - 0 98.673 -9.083 8.083 1 434 s 
atom 437 C C ** - 0 99.594 -9.814 9.881 3 434 s 438 a 439 s 
atom 438 O O ** - 0 99.78 -9.453 11.026 1 437 a 
endres 35
res 36 ASN 36 - -
atom 439 N N ** - 0 100.428 -10.622 9.283 3 440 s 441 s 437 s 
atom 440 H H ** - 0 100.262 -10.903 8.359 1 439 s 
atom 441 CA C ** - 0 101.634 -11.116 10.008 4 451 s 442 s 443 s 439 s 
atom 442 HA H ** - 0 101.568 -10.872 11.056 1 441 s 
atom 443 CB C ** - 0 101.612 -12.634 9.824 4 444 s 445 s 441 s 446 s 
atom 444 1HB H ** - 0 101.707 -12.872 8.775 1 443 s 
atom 445 2HB H ** - 0 100.678 -13.028 10.2 1 443 s 
atom 446 CG C ** - 0 102.776 -13.259 10.594 3 443 s 447 d 448 s 
atom 447 OD1 O ** - 0 102.657 -13.55 11.767 1 446 d 
atom 448 ND2 N ** - 0 103.906 -13.478 9.98 3 449 s 450 s 446 s 
atom 449 1HD2 H ** - 0 104.001 -13.241 9.029 1 448 s 
atom 450 2HD2 H ** - 0 104.659 -13.881 10.467 1 448 s 
atom 451 C C ** - 0 102.903 -10.514 9.397 3 441 s 452 a 453 s 
atom 452 O O ** - 0 103.898 -10.325 10.068 1 451 a 
endres 36
res 37 ALA 37 - -
atom 453 N N ** - 0 102.873 -10.207 8.129 3 454 s 455 s 451 s 
atom 454 H H ** - 0 102.06 -10.364 7.606 1 453 s 
atom 455 CA C ** - 0 104.074 -9.61 7.476 4 461 s 456 s 457 s 453 s 
atom 456 HA H ** - 0 104.962 -9.822 8.05 1 455 s 
atom 457 CB C ** - 0 104.156 -10.293 6.11 4 458 s 459 s 460 s 455 s 
atom 458 1HB H ** - 0 103.16 -10.432 5.717 1 457 s 
atom 459 2HB H ** - 0 104.639 -11.253 6.216 1 457 s 
atom 460 3HB H ** - 0 104.728 -9.678 5.431 1 457 s 
atom 461 C C ** - 0 103.88 -8.098 7.32 3 455 s 462 a 463 s 
atom 462 O O ** - 0 103.077 -7.496 8.004 1 461 a 
endres 37
res 38 VAL 38 - -
atom 463 N N ** - 0 104.605 -7.477 6.431 3 464 s 465 s 461 s 
atom 464 H H ** - 0 105.251 -7.973 5.887 1 463 s 
atom 465 CA C ** - 0 104.446 -6.006 6.246 4 477 s 466 s 467 s 463 s 
atom 466 HA H ** - 0 103.719 -5.616 6.94 1 465 s 
atom 467 CB C ** - 0 105.825 -5.411 6.545 4 465 s 468 s 469 s 473 s 
atom 468 HB H ** - 0 105.756 -4.333 6.548 1 467 s 
atom 469 CG1 C ** - 0 106.311 -5.893 7.913 4 470 s 471 s 472 s 467 s 
atom 470 1HG1 H ** - 0 105.876 -5.277 8.686 1 469 s 
atom 471 2HG1 H ** - 0 107.387 -5.82 7.959 1 469 s 
atom 472 3HG1 H ** - 0 106.013 -6.921 8.06 1 469 s 
atom 473 CG2 C ** - 0 106.817 -5.856 5.469 4 474 s 475 s 476 s 467 s 
atom 474 1HG2 H ** - 0 107.776 -6.057 5.925 1 473 s 
atom 475 2HG2 H ** - 0 106.926 -5.073 4.733 1 473 s 
atom 476 3HG2 H ** - 0 106.451 -6.75 4.991 1 473 s 
atom 477 C C ** - 0 104.031 -5.693 4.805 3 465 s 478 a 479 s 
atom 478 O O ** - 0 104.727 -6.018 3.864 1 477 a 
endres 38
res 39 LYS 39 - -
atom 479 N N ** - 0 102.91 -5.047 4.626 3 480 s 481 s 477 s 
atom 480 H H ** - 0 102.37 -4.776 5.4 1 479 s 
atom 481 CA C ** - 0 102.469 -4.696 3.243 4 499 s 482 s 483 s 479 s 
atom 482 HA H ** - 0 102.578 -5.541 2.582 1 481 s 
atom 483 CB C ** - 0 100.995 -4.305 3.377 4 484 s 485 s 481 s 486 s 
atom 484 1HB H ** - 0 100.899 -3.498 4.088 1 483 s 
atom 485 2HB H ** - 0 100.428 -5.155 3.719 1 483 s 
atom 486 CG C ** - 0 100.453 -3.851 2.021 4 487 s 488 s 483 s 489 s 
atom 487 1HG H ** - 0 100.795 -4.527 1.252 1 486 s 
atom 488 2HG H ** - 0 100.805 -2.852 1.807 1 486 s 
atom 489 CD C ** - 0 98.923 -3.859 2.059 4 490 s 491 s 486 s 492 s 
atom 490 1HD H ** - 0 98.583 -3.355 2.952 1 489 s 
atom 491 2HD H ** - 0 98.569 -4.88 2.064 1 489 s 
atom 492 CE C ** - 0 98.374 -3.133 0.829 4 493 s 494 s 489 s 495 s 
atom 493 1HE H ** - 0 99.138 -2.516 0.383 1 492 s 
atom 494 2HE H ** - 0 97.514 -2.536 1.1 1 492 s 
atom 495 NZ N ** - 0 97.979 -4.218 -0.113 4 496 s 497 s 498 s 492 s 
atom 496 1HZ H ** - 0 97.258 -4.819 0.332 1 495 s 
atom 497 2HZ H ** - 0 98.815 -4.793 -0.348 1 495 s 
atom 498 3HZ H ** - 0 97.591 -3.799 -0.981 1 495 s 
atom 499 C C ** - 0 103.297 -3.514 2.747 3 481 s 500 a 501 s 
atom 500 O O ** - 0 103.123 -2.398 3.194 1 499 a 
endres 39
res 40 VAL 40 - -
atom 501 N N ** - 0 104.216 -3.746 1.849 3 502 s 503 s 499 s 
atom 502 H H ** - 0 104.361 -4.657 1.511 1 501 s 
atom 503 CA C ** - 0 105.064 -2.618 1.371 4 515 s 504 s 505 s 501 s 
atom 504 HA H ** - 0 104.794 -1.709 1.882 1 503 s 
atom 505 CB C ** - 0 106.493 -3.007 1.75 4 503 s 506 s 507 s 511 s 
atom 506 HB H ** - 0 106.716 -3.987 1.352 1 505 s 
atom 507 CG1 C ** - 0 107.468 -1.985 1.163 4 508 s 509 s 510 s 505 s 
atom 508 1HG1 H ** - 0 107.632 -2.202 0.118 1 507 s 
atom 509 2HG1 H ** - 0 108.407 -2.038 1.694 1 507 s 
atom 510 3HG1 H ** - 0 107.052 -0.994 1.264 1 507 s 
atom 511 CG2 C ** - 0 106.635 -3.027 3.274 4 512 s 513 s 514 s 505 s 
atom 512 1HG2 H ** - 0 107.531 -3.565 3.544 1 511 s 
atom 513 2HG2 H ** - 0 105.776 -3.516 3.71 1 511 s 
atom 514 3HG2 H ** - 0 106.698 -2.014 3.642 1 511 s 
atom 515 C C ** - 0 104.965 -2.418 -0.143 3 503 s 516 a 517 s 
atom 516 O O ** - 0 105.287 -3.291 -0.925 1 515 a 
endres 40
res 41 ARG 41 - -
atom 517 N N ** - 0 104.565 -1.245 -0.55 3 518 s 519 s 515 s 
atom 518 H H ** - 0 104.347 -0.554 0.109 1 517 s 
atom 519 CA C ** - 0 104.485 -0.924 -2.003 4 539 s 520 s 521 s 517 s 
atom 520 HA H ** - 0 104.726 -1.788 -2.603 1 519 s 
atom 521 CB C ** - 0 103.039 -0.481 -2.244 4 522 s 523 s 519 s 524 s 
atom 522 1HB H ** - 0 102.895 -0.28 -3.295 1 521 s 
atom 523 2HB H ** - 0 102.838 0.415 -1.675 1 521 s 
atom 524 CG C ** - 0 102.08 -1.591 -1.804 4 525 s 526 s 521 s 527 s 
atom 525 1HG H ** - 0 102.23 -1.802 -0.756 1 524 s 
atom 526 2HG H ** - 0 102.272 -2.482 -2.383 1 524 s 
atom 527 CD C ** - 0 100.634 -1.137 -2.028 4 528 s 529 s 524 s 530 s 
atom 528 1HD H ** - 0 100.565 -0.062 -1.975 1 527 s 
atom 529 2HD H ** - 0 99.98 -1.595 -1.299 1 527 s 
atom 530 NE N ** - 0 100.293 -1.603 -3.402 3 527 s 532 s 531 s 
atom 531 HE H ** - 0 100.991 -1.977 -3.98 1 530 s 
atom 532 CZ C ** - 0 99.064 -1.514 -3.837 3 530 s 533 a 536 a 
atom 533 NH1 N ** - 0 98.461 -0.357 -3.859 3 534 s 535 s 532 a 
atom 534 1HH1 H ** - 0 98.939 0.462 -3.543 1 533 s 
atom 535 2HH1 H ** - 0 97.521 -0.29 -4.192 1 533 s 
atom 536 NH2 N ** - 0 98.44 -2.582 -4.251 3 537 s 538 s 532 a 
atom 537 1HH2 H ** - 0 98.901 -3.469 -4.236 1 536 s 
atom 538 2HH2 H ** - 0 97.499 -2.514 -4.584 1 536 s 
atom 539 C C ** - 0 105.461 0.223 -2.273 3 519 s 540 a 541 s 
atom 540 O O ** - 0 105.223 1.35 -1.884 1 539 a 
endres 41
res 42 HIS 42 - -
atom 541 N N ** - 0 106.585 -0.053 -2.879 3 542 s 543 s 539 s 
atom 542 H H ** - 0 106.794 -0.976 -3.146 1 541 s 
atom 543 CA C ** - 0 107.581 1.037 -3.095 4 556 s 544 s 545 s 541 s 
atom 544 HA H ** - 0 107.278 1.928 -2.569 1 543 s 
atom 545 CB C ** - 0 108.876 0.499 -2.468 4 546 s 547 s 543 s 548 s 
atom 546 1HB H ** - 0 108.635 -0.076 -1.586 1 545 s 
atom 547 2HB H ** - 0 109.508 1.329 -2.192 1 545 s 
atom 548 CG C ** - 0 109.607 -0.378 -3.454 3 545 s 551 a 549 a 
atom 549 ND1 N ** - 0 110.775 0.028 -4.081 3 553 a 548 a 550 s 
atom 550 HD1 H ** - 0 111.239 0.881 -3.946 1 549 s 
atom 551 CD2 C ** - 0 109.334 -1.63 -3.943 3 548 a 552 s 555 a 
atom 552 HD2 H ** - 0 108.488 -2.237 -3.659 1 551 s 
atom 553 CE1 C ** - 0 111.158 -0.963 -4.908 3 549 a 554 s 555 a 
atom 554 HE1 H ** - 0 112.037 -0.922 -5.538 1 553 s 
atom 555 NE2 N ** - 0 110.314 -1.998 -4.862 2 551 a 553 a 
atom 556 C C ** - 0 107.79 1.334 -4.583 3 543 s 557 a 558 s 
atom 557 O O ** - 0 107.549 0.507 -5.433 1 556 a 
endres 42
res 43 ILE 43 - -
atom 558 N N ** - 0 108.275 2.504 -4.89 3 559 s 560 s 556 s 
atom 559 H H ** - 0 108.486 3.145 -4.181 1 558 s 
atom 560 CA C ** - 0 108.544 2.855 -6.312 4 575 s 561 s 562 s 558 s 
atom 561 HA H ** - 0 108.096 2.132 -6.978 1 560 s 
atom 562 CB C ** - 0 107.919 4.236 -6.518 4 560 s 563 s 564 s 567 s 
atom 563 HB H ** - 0 108.247 4.898 -5.73 1 562 s 
atom 564 CG1 C ** - 0 106.395 4.125 -6.492 4 565 s 566 s 562 s 571 s 
atom 565 1HG1 H ** - 0 106.11 3.091 -6.373 1 564 s 
atom 566 2HG1 H ** - 0 105.991 4.508 -7.419 1 564 s 
atom 567 CG2 C ** - 0 108.362 4.799 -7.871 4 568 s 569 s 570 s 562 s 
atom 568 1HG2 H ** - 0 108.069 4.119 -8.658 1 567 s 
atom 569 2HG2 H ** - 0 109.435 4.917 -7.878 1 567 s 
atom 570 3HG2 H ** - 0 107.893 5.758 -8.032 1 567 s 
atom 571 CD1 C ** - 0 105.847 4.942 -5.32 4 572 s 573 s 574 s 564 s 
atom 572 1HD1 H ** - 0 106.04 4.418 -4.396 1 571 s 
atom 573 2HD1 H ** - 0 104.783 5.077 -5.443 1 571 s 
atom 574 3HD1 H ** - 0 106.332 5.907 -5.296 1 571 s 
atom 575 C C ** - 0 110.056 2.929 -6.522 3 560 s 576 a 577 s 
atom 576 O O ** - 0 110.761 3.564 -5.761 1 575 a 
endres 43
res 44 LEU 44 - -
atom 577 N N ** - 0 110.569 2.299 -7.541 3 578 s 579 s 575 s 
atom 578 H H ** - 0 109.994 1.796 -8.157 1 577 s 
atom 579 CA C ** - 0 112.038 2.363 -7.767 4 594 s 580 s 581 s 577 s 
atom 580 HA H ** - 0 112.544 2.633 -6.853 1 579 s 
atom 581 CB C ** - 0 112.452 0.957 -8.197 4 582 s 583 s 579 s 584 s 
atom 582 1HB H ** - 0 112.265 0.83 -9.252 1 581 s 
atom 583 2HB H ** - 0 111.886 0.225 -7.637 1 581 s 
atom 584 CG C ** - 0 113.944 0.777 -7.919 4 581 s 586 s 590 s 585 s 
atom 585 HG H ** - 0 114.189 1.256 -6.984 1 584 s 
atom 586 CD1 C ** - 0 114.288 -0.711 -7.836 4 587 s 588 s 589 s 584 s 
atom 587 1HD1 H ** - 0 115.31 -0.862 -8.154 1 586 s 
atom 588 2HD1 H ** - 0 113.625 -1.272 -8.478 1 586 s 
atom 589 3HD1 H ** - 0 114.176 -1.051 -6.817 1 586 s 
atom 590 CD2 C ** - 0 114.749 1.42 -9.046 4 591 s 592 s 593 s 584 s 
atom 591 1HD2 H ** - 0 114.111 1.57 -9.903 1 590 s 
atom 592 2HD2 H ** - 0 115.57 0.772 -9.315 1 590 s 
atom 593 3HD2 H ** - 0 115.135 2.372 -8.713 1 590 s 
atom 594 C C ** - 0 112.357 3.382 -8.86 3 579 s 595 a 596 s 
atom 595 O O ** - 0 112.174 3.132 -10.036 1 594 a 
endres 44
res 45 CYS 45 - -
atom 596 N N ** - 0 112.84 4.531 -8.475 3 597 s 598 s 594 s 
atom 597 H H ** - 0 112.984 4.705 -7.522 1 596 s 
atom 598 CA C ** - 0 113.182 5.572 -9.482 4 605 s 599 s 600 s 596 s 
atom 599 HA H ** - 0 112.57 5.464 -10.363 1 598 s 
atom 600 CB C ** - 0 112.887 6.908 -8.797 4 601 s 602 s 598 s 603 s 
atom 601 1HB H ** - 0 112.891 7.698 -9.534 1 600 s 
atom 602 2HB H ** - 0 113.647 7.106 -8.055 1 600 s 
atom 603 SG S ** - 0 111.265 6.836 -7.996 2 600 s 604 s 
atom 604 HG H ** - 0 110.646 6.439 -8.614 1 603 s 
atom 605 C C ** - 0 114.663 5.472 -9.839 3 598 s 606 a 607 s 
atom 606 O O ** - 0 115.466 5.01 -9.056 1 605 a 
endres 45
res 46 GLU 46 - -
atom 607 N N ** - 0 115.032 5.898 -11.01 3 608 s 609 s 605 s 
atom 608 H H ** - 0 114.369 6.269 -11.63 1 607 s 
atom 609 CA C ** - 0 116.465 5.824 -11.407 4 620 s 610 s 611 s 607 s 
atom 610 HA H ** - 0 116.877 4.861 -11.151 1 609 s 
atom 611 CB C ** - 0 116.451 6 -12.921 4 612 s 613 s 609 s 614 s 
atom 612 1HB H ** - 0 117.462 5.965 -13.299 1 611 s 
atom 613 2HB H ** - 0 116.003 6.952 -13.167 1 611 s 
atom 614 CG C ** - 0 115.632 4.872 -13.552 4 615 s 616 s 611 s 617 s 
atom 615 1HG H ** - 0 114.655 4.837 -13.094 1 614 s 
atom 616 2HG H ** - 0 116.137 3.93 -13.395 1 614 s 
atom 617 CD C ** - 0 115.481 5.127 -15.052 3 614 s 618 a 619 a 
atom 618 OE1 O ** - 0 115.664 6.261 -15.46 1 617 a 
atom 619 OE2 O ** - 0 115.182 4.184 -15.766 1 617 a 
atom 620 C C ** - 0 117.254 6.945 -10.722 3 609 s 621 a 622 s 
atom 621 O O ** - 0 116.782 7.556 -9.783 1 620 a 
endres 46
res 47 LYS 47 - -
atom 622 N N ** - 0 118.454 7.22 -11.167 3 623 s 624 s 620 s 
atom 623 H H ** - 0 118.831 6.717 -11.919 1 622 s 
atom 624 CA C ** - 0 119.249 8.3 -10.507 4 642 s 625 s 626 s 622 s 
atom 625 HA H ** - 0 118.846 8.507 -9.532 1 624 s 
atom 626 CB C ** - 0 120.665 7.74 -10.367 4 627 s 628 s 624 s 629 s 
atom 627 1HB H ** - 0 121.157 7.753 -11.327 1 626 s 
atom 628 2HB H ** - 0 120.619 6.726 -9.995 1 626 s 
atom 629 CG C ** - 0 121.445 8.615 -9.384 4 630 s 631 s 626 s 632 s 
atom 630 1HG H ** - 0 120.873 8.732 -8.476 1 629 s 
atom 631 2HG H ** - 0 121.617 9.585 -9.828 1 629 s 
atom 632 CD C ** - 0 122.788 7.963 -9.053 4 633 s 634 s 629 s 635 s 
atom 633 1HD H ** - 0 123.302 7.706 -9.967 1 632 s 
atom 634 2HD H ** - 0 122.621 7.07 -8.468 1 632 s 
atom 635 CE C ** - 0 123.64 8.95 -8.252 4 636 s 637 s 632 s 638 s 
atom 636 1HE H ** - 0 123.131 9.235 -7.344 1 635 s 
atom 637 2HE H ** - 0 123.863 9.823 -8.85 1 635 s 
atom 638 NZ N ** - 0 124.888 8.208 -7.926 4 639 s 640 s 641 s 635 s 
atom 639 1HZ H ** - 0 125.561 8.849 -7.462 1 638 s 
atom 640 2HZ H ** - 0 125.308 7.836 -8.802 1 638 s 
atom 641 3HZ H ** - 0 124.667 7.42 -7.285 1 638 s 
atom 642 C C ** - 0 119.262 9.579 -11.354 3 624 s 643 a 644 s 
atom 643 O O ** - 0 120.229 9.878 -12.027 1 642 a 
endres 47
res 48 HIS 48 - -
atom 644 N N ** - 0 118.194 10.331 -11.33 3 645 s 646 s 642 s 
atom 645 H H ** - 0 117.419 10.062 -10.794 1 644 s 
atom 646 CA C ** - 0 118.142 11.585 -12.138 4 659 s 647 s 648 s 644 s 
atom 647 HA H ** - 0 118.947 11.607 -12.856 1 646 s 
atom 648 CB C ** - 0 116.805 11.51 -12.873 4 649 s 650 s 646 s 651 s 
atom 649 1HB H ** - 0 116.619 12.441 -13.388 1 648 s 
atom 650 2HB H ** - 0 116.012 11.321 -12.164 1 648 s 
atom 651 CG C ** - 0 116.869 10.39 -13.868 3 648 s 654 a 652 a 
atom 652 ND1 N ** - 0 117.164 9.091 -13.491 3 656 a 651 a 653 s 
atom 653 HD1 H ** - 0 117.328 8.775 -12.578 1 652 s 
atom 654 CD2 C ** - 0 116.708 10.358 -15.231 3 651 a 655 s 658 a 
atom 655 HD2 H ** - 0 116.465 11.21 -15.849 1 654 s 
atom 656 CE1 C ** - 0 117.177 8.34 -14.602 3 652 a 657 s 658 a 
atom 657 HE1 H ** - 0 117.389 7.284 -14.609 1 656 s 
atom 658 NE2 N ** - 0 116.904 9.061 -15.693 2 654 a 656 a 
atom 659 C C ** - 0 118.18 12.815 -11.228 3 646 s 660 a 661 s 
atom 660 O O ** - 0 118.165 13.94 -11.687 1 659 a 
endres 48
res 49 GLY 49 - -
atom 661 N N ** - 0 118.218 12.609 -9.94 3 662 s 663 s 659 s 
atom 662 H H ** - 0 118.222 11.695 -9.592 1 661 s 
atom 663 CA C ** - 0 118.243 13.765 -9 4 664 s 665 s 666 s 661 s 
atom 664 1HA H ** - 0 118.753 14.596 -9.462 1 663 s 
atom 665 2HA H ** - 0 118.759 13.481 -8.093 1 663 s 
atom 666 C C ** - 0 116.805 14.174 -8.669 3 663 s 667 a 668 s 
atom 667 O O ** - 0 116.558 14.932 -7.754 1 666 a 
endres 49
res 50 LYS 50 - -
atom 668 N N ** - 0 115.853 13.67 -9.409 3 669 s 670 s 666 s 
atom 669 H H ** - 0 116.077 13.058 -10.14 1 668 s 
atom 670 CA C ** - 0 114.424 14.024 -9.148 4 688 s 671 s 672 s 668 s 
atom 671 HA H ** - 0 114.328 15.078 -8.939 1 670 s 
atom 672 CB C ** - 0 113.698 13.685 -10.448 4 673 s 674 s 670 s 675 s 
atom 673 1HB H ** - 0 114.2 14.161 -11.277 1 672 s 
atom 674 2HB H ** - 0 112.678 14.036 -10.393 1 672 s 
atom 675 CG C ** - 0 113.707 12.169 -10.652 4 676 s 677 s 672 s 678 s 
atom 676 1HG H ** - 0 113.402 11.681 -9.739 1 675 s 
atom 677 2HG H ** - 0 114.705 11.849 -10.917 1 675 s 
atom 678 CD C ** - 0 112.738 11.798 -11.774 4 679 s 680 s 675 s 681 s 
atom 679 1HD H ** - 0 111.985 12.566 -11.869 1 678 s 
atom 680 2HD H ** - 0 112.264 10.855 -11.542 1 678 s 
atom 681 CE C ** - 0 113.506 11.675 -13.09 4 682 s 683 s 678 s 684 s 
atom 682 1HE H ** - 0 114.192 10.843 -13.051 1 681 s 
atom 683 2HE H ** - 0 114.037 12.594 -13.3 1 681 s 
atom 684 NZ N ** - 0 112.462 11.427 -14.121 4 685 s 686 s 687 s 681 s 
atom 685 1HZ H ** - 0 111.682 12.103 -13.996 1 684 s 
atom 686 2HZ H ** - 0 112.1 10.456 -14.02 1 684 s 
atom 687 3HZ H ** - 0 112.873 11.547 -15.068 1 684 s 
atom 688 C C ** - 0 113.852 13.193 -7.992 3 670 s 689 a 690 s 
atom 689 O O ** - 0 112.653 13.029 -7.874 1 688 a 
endres 50
res 51 ILE 51 - -
atom 690 N N ** - 0 114.689 12.671 -7.138 3 691 s 692 s 688 s 
atom 691 H H ** - 0 115.651 12.814 -7.242 1 690 s 
atom 692 CA C ** - 0 114.177 11.86 -5.997 4 707 s 693 s 694 s 690 s 
atom 693 HA H ** - 0 113.711 10.955 -6.354 1 692 s 
atom 694 CB C ** - 0 115.418 11.523 -5.167 4 692 s 695 s 696 s 699 s 
atom 695 HB H ** - 0 116.208 11.191 -5.825 1 694 s 
atom 696 CG1 C ** - 0 115.084 10.415 -4.167 4 697 s 698 s 694 s 703 s 
atom 697 1HG1 H ** - 0 114.546 9.626 -4.67 1 696 s 
atom 698 2HG1 H ** - 0 114.474 10.819 -3.372 1 696 s 
atom 699 CG2 C ** - 0 115.881 12.766 -4.406 4 700 s 701 s 702 s 694 s 
atom 700 1HG2 H ** - 0 116.836 12.569 -3.941 1 699 s 
atom 701 2HG2 H ** - 0 115.155 13.013 -3.646 1 699 s 
atom 702 3HG2 H ** - 0 115.979 13.593 -5.094 1 699 s 
atom 703 CD1 C ** - 0 116.379 9.853 -3.58 4 704 s 705 s 706 s 696 s 
atom 704 1HD1 H ** - 0 117.138 10.621 -3.584 1 703 s 
atom 705 2HD1 H ** - 0 116.711 9.015 -4.174 1 703 s 
atom 706 3HD1 H ** - 0 116.203 9.527 -2.565 1 703 s 
atom 707 C C ** - 0 113.186 12.689 -5.175 3 692 s 708 a 709 s 
atom 708 O O ** - 0 112.194 12.187 -4.68 1 707 a 
endres 51
res 52 MET 52 - -
atom 709 N N ** - 0 113.453 13.956 -5.026 3 710 s 711 s 707 s 
atom 710 H H ** - 0 114.26 14.335 -5.433 1 709 s 
atom 711 CA C ** - 0 112.54 14.83 -4.238 4 724 s 712 s 713 s 709 s 
atom 712 HA H ** - 0 112.421 14.445 -3.238 1 711 s 
atom 713 CB C ** - 0 113.246 16.186 -4.191 4 714 s 715 s 711 s 716 s 
atom 714 1HB H ** - 0 112.599 16.914 -3.726 1 713 s 
atom 715 2HB H ** - 0 113.483 16.502 -5.197 1 713 s 
atom 716 CG C ** - 0 114.535 16.057 -3.378 4 717 s 718 s 713 s 719 s 
atom 717 1HG H ** - 0 115.241 15.446 -3.92 1 716 s 
atom 718 2HG H ** - 0 114.316 15.596 -2.427 1 716 s 
atom 719 SD S ** - 0 115.244 17.7 -3.103 2 720 s 716 s 
atom 720 CE C ** - 0 115.811 17.989 -4.797 4 721 s 722 s 723 s 719 s 
atom 721 1HE H ** - 0 115.486 18.968 -5.121 1 720 s 
atom 722 2HE H ** - 0 115.393 17.24 -5.45 1 720 s 
atom 723 3HE H ** - 0 116.89 17.932 -4.829 1 720 s 
atom 724 C C ** - 0 111.178 14.947 -4.931 3 711 s 725 a 726 s 
atom 725 O O ** - 0 110.149 15.007 -4.288 1 724 a 
endres 52
res 53 GLU 53 - -
atom 726 N N ** - 0 111.162 14.975 -6.237 3 727 s 728 s 724 s 
atom 727 H H ** - 0 112.002 14.923 -6.738 1 726 s 
atom 728 CA C ** - 0 109.864 15.082 -6.963 4 739 s 729 s 730 s 726 s 
atom 729 HA H ** - 0 109.303 15.933 -6.611 1 728 s 
atom 730 CB C ** - 0 110.244 15.276 -8.432 4 731 s 732 s 728 s 733 s 
atom 731 1HB H ** - 0 110.703 14.374 -8.808 1 730 s 
atom 732 2HB H ** - 0 110.94 16.097 -8.517 1 730 s 
atom 733 CG C ** - 0 108.988 15.584 -9.248 4 734 s 735 s 730 s 736 s 
atom 734 1HG H ** - 0 108.456 16.408 -8.797 1 733 s 
atom 735 2HG H ** - 0 108.351 14.712 -9.269 1 733 s 
atom 736 CD C ** - 0 109.387 15.96 -10.676 3 733 s 737 a 738 a 
atom 737 OE1 O ** - 0 108.529 15.915 -11.542 1 736 a 
atom 738 OE2 O ** - 0 110.545 16.287 -10.879 1 736 a 
atom 739 C C ** - 0 109.056 13.794 -6.78 3 728 s 740 a 741 s 
atom 740 O O ** - 0 107.862 13.823 -6.554 1 739 a 
endres 53
res 54 ALA 54 - -
atom 741 N N ** - 0 109.703 12.663 -6.872 3 742 s 743 s 739 s 
atom 742 H H ** - 0 110.666 12.665 -7.054 1 741 s 
atom 743 CA C ** - 0 108.982 11.37 -6.701 4 749 s 744 s 745 s 741 s 
atom 744 HA H ** - 0 108.287 11.213 -7.51 1 743 s 
atom 745 CB C ** - 0 110.075 10.302 -6.733 4 746 s 747 s 748 s 743 s 
atom 746 1HB H ** - 0 110.642 10.341 -5.815 1 745 s 
atom 747 2HB H ** - 0 110.733 10.486 -7.569 1 745 s 
atom 748 3HB H ** - 0 109.624 9.326 -6.837 1 745 s 
atom 749 C C ** - 0 108.257 11.343 -5.354 3 743 s 750 a 751 s 
atom 750 O O ** - 0 107.064 11.125 -5.282 1 749 a 
endres 54
res 55 MET 55 - -
atom 751 N N ** - 0 108.97 11.562 -4.286 3 752 s 753 s 749 s 
atom 752 H H ** - 0 109.934 11.736 -4.365 1 751 s 
atom 753 CA C ** - 0 108.32 11.546 -2.944 4 766 s 754 s 755 s 751 s 
atom 754 HA H ** - 0 107.816 10.606 -2.781 1 753 s 
atom 755 CB C ** - 0 109.47 11.703 -1.948 4 756 s 757 s 753 s 758 s 
atom 756 1HB H ** - 0 110.282 11.05 -2.23 1 755 s 
atom 757 2HB H ** - 0 109.128 11.442 -0.957 1 755 s 
atom 758 CG C ** - 0 109.959 13.154 -1.962 4 759 s 760 s 755 s 761 s 
atom 759 1HG H ** - 0 109.13 13.813 -1.753 1 758 s 
atom 760 2HG H ** - 0 110.368 13.388 -2.934 1 758 s 
atom 761 SD S ** - 0 111.238 13.376 -0.701 2 762 s 758 s 
atom 762 CE C ** - 0 111.164 15.183 -0.628 4 763 s 764 s 765 s 761 s 
atom 763 1HE H ** - 0 112.124 15.593 -0.907 1 762 s 
atom 764 2HE H ** - 0 110.918 15.496 0.374 1 762 s 
atom 765 3HE H ** - 0 110.403 15.538 -1.311 1 762 s 
atom 766 C C ** - 0 107.331 12.71 -2.826 3 753 s 767 a 768 s 
atom 767 O O ** - 0 106.363 12.641 -2.096 1 766 a 
endres 55
res 56 GLU 56 - -
atom 768 N N ** - 0 107.563 13.776 -3.545 3 769 s 770 s 766 s 
atom 769 H H ** - 0 108.348 13.812 -4.132 1 768 s 
atom 770 CA C ** - 0 106.63 14.938 -3.476 4 781 s 771 s 772 s 768 s 
atom 771 HA H ** - 0 106.627 15.365 -2.486 1 770 s 
atom 772 CB C ** - 0 107.179 15.948 -4.485 4 773 s 774 s 770 s 775 s 
atom 773 1HB H ** - 0 107.021 15.577 -5.486 1 772 s 
atom 774 2HB H ** - 0 108.236 16.088 -4.315 1 772 s 
atom 775 CG C ** - 0 106.452 17.284 -4.32 4 776 s 777 s 772 s 778 s 
atom 776 1HG H ** - 0 106.489 17.591 -3.286 1 775 s 
atom 777 2HG H ** - 0 105.422 17.172 -4.626 1 775 s 
atom 778 CD C ** - 0 107.13 18.345 -5.188 3 775 s 779 a 780 a 
atom 779 OE1 O ** - 0 108.24 18.729 -4.86 1 778 a 
atom 780 OE2 O ** - 0 106.529 18.754 -6.168 1 778 a 
atom 781 C C ** - 0 105.221 14.497 -3.876 3 770 s 782 a 783 s 
atom 782 O O ** - 0 104.274 14.643 -3.13 1 781 a 
endres 56
res 57 LYS 57 - -
atom 783 N N ** - 0 105.077 13.953 -5.05 3 784 s 785 s 781 s 
atom 784 H H ** - 0 105.854 13.84 -5.636 1 783 s 
atom 785 CA C ** - 0 103.733 13.496 -5.5 4 803 s 786 s 787 s 783 s 
atom 786 HA H ** - 0 103.041 14.324 -5.528 1 785 s 
atom 787 CB C ** - 0 103.959 12.952 -6.909 4 788 s 789 s 785 s 790 s 
atom 788 1HB H ** - 0 103.09 12.396 -7.225 1 787 s 
atom 789 2HB H ** - 0 104.824 12.303 -6.91 1 787 s 
atom 790 CG C ** - 0 104.193 14.119 -7.87 4 791 s 792 s 787 s 793 s 
atom 791 1HG H ** - 0 105.235 14.4 -7.85 1 790 s 
atom 792 2HG H ** - 0 103.587 14.961 -7.567 1 790 s 
atom 793 CD C ** - 0 103.81 13.696 -9.288 4 794 s 795 s 790 s 796 s 
atom 794 1HD H ** - 0 102.754 13.473 -9.326 1 793 s 
atom 795 2HD H ** - 0 104.375 12.819 -9.566 1 793 s 
atom 796 CE C ** - 0 104.122 14.835 -10.26 4 797 s 798 s 793 s 799 s 
atom 797 1HE H ** - 0 105.173 15.076 -10.233 1 796 s 
atom 798 2HE H ** - 0 103.527 15.704 -10.018 1 796 s 
atom 799 NZ N ** - 0 103.752 14.306 -11.603 4 800 s 801 s 802 s 796 s 
atom 800 1HZ H ** - 0 102.755 14.013 -11.596 1 799 s 
atom 801 2HZ H ** - 0 104.354 13.489 -11.833 1 799 s 
atom 802 3HZ H ** - 0 103.886 15.049 -12.316 1 799 s 
atom 803 C C ** - 0 103.222 12.392 -4.572 3 785 s 804 a 805 s 
atom 804 O O ** - 0 102.039 12.27 -4.325 1 803 a 
endres 57
res 58 LEU 58 - -
atom 805 N N ** - 0 104.111 11.591 -4.052 3 806 s 807 s 803 s 
atom 806 H H ** - 0 105.06 11.709 -4.264 1 805 s 
atom 807 CA C ** - 0 103.687 10.494 -3.133 4 822 s 808 s 809 s 805 s 
atom 808 HA H ** - 0 102.828 9.976 -3.532 1 807 s 
atom 809 CB C ** - 0 104.889 9.549 -3.076 4 810 s 811 s 807 s 812 s 
atom 810 1HB H ** - 0 105.599 9.91 -2.347 1 809 s 
atom 811 2HB H ** - 0 105.361 9.508 -4.048 1 809 s 
atom 812 CG C ** - 0 104.421 8.148 -2.676 4 809 s 814 s 818 s 813 s 
atom 813 HG H ** - 0 103.487 8.218 -2.137 1 812 s 
atom 814 CD1 C ** - 0 104.228 7.296 -3.928 4 815 s 816 s 817 s 812 s 
atom 815 1HD1 H ** - 0 104.685 7.79 -4.771 1 814 s 
atom 816 2HD1 H ** - 0 103.172 7.161 -4.116 1 814 s 
atom 817 3HD1 H ** - 0 104.693 6.333 -3.78 1 814 s 
atom 818 CD2 C ** - 0 105.48 7.498 -1.787 4 819 s 820 s 821 s 812 s 
atom 819 1HD2 H ** - 0 105.008 6.783 -1.131 1 818 s 
atom 820 2HD2 H ** - 0 105.972 8.258 -1.199 1 818 s 
atom 821 3HD2 H ** - 0 106.208 6.994 -2.406 1 818 s 
atom 822 C C ** - 0 103.375 11.054 -1.737 3 807 s 823 a 824 s 
atom 823 O O ** - 0 103.18 10.313 -0.794 1 822 a 
endres 58
res 59 LYS 59 - -
atom 824 N N ** - 0 103.321 12.353 -1.597 3 825 s 826 s 822 s 
atom 825 H H ** - 0 103.473 12.935 -2.366 1 824 s 
atom 826 CA C ** - 0 103.017 12.952 -0.264 4 844 s 827 s 828 s 824 s 
atom 827 HA H ** - 0 103.866 12.86 0.395 1 826 s 
atom 828 CB C ** - 0 102.723 14.428 -0.543 4 829 s 830 s 826 s 831 s 
atom 829 1HB H ** - 0 102.118 14.829 0.255 1 828 s 
atom 830 2HB H ** - 0 102.187 14.516 -1.479 1 828 s 
atom 831 CG C ** - 0 104.034 15.213 -0.628 4 832 s 833 s 828 s 834 s 
atom 832 1HG H ** - 0 103.873 16.129 -1.179 1 831 s 
atom 833 2HG H ** - 0 104.778 14.615 -1.131 1 831 s 
atom 834 CD C ** - 0 104.522 15.548 0.782 4 835 s 836 s 831 s 837 s 
atom 835 1HD H ** - 0 105.6 15.517 0.804 1 834 s 
atom 836 2HD H ** - 0 104.125 14.827 1.484 1 834 s 
atom 837 CE C ** - 0 104.047 16.95 1.17 4 838 s 839 s 834 s 840 s 
atom 838 1HE H ** - 0 102.971 16.976 1.24 1 837 s 
atom 839 2HE H ** - 0 104.4 17.679 0.451 1 837 s 
atom 840 NZ N ** - 0 104.653 17.198 2.507 4 841 s 842 s 843 s 837 s 
atom 841 1HZ H ** - 0 105.621 16.824 2.521 1 840 s 
atom 842 2HZ H ** - 0 104.085 16.722 3.24 1 840 s 
atom 843 3HZ H ** - 0 104.677 18.221 2.694 1 840 s 
atom 844 C C ** - 0 101.786 12.283 0.355 3 826 s 845 a 846 s 
atom 845 O O ** - 0 101.85 11.714 1.427 1 844 a 
endres 59
res 60 SER 60 - -
atom 846 N N ** - 0 100.662 12.361 -0.308 3 847 s 848 s 844 s 
atom 847 H H ** - 0 100.63 12.834 -1.166 1 846 s 
atom 848 CA C ** - 0 99.423 11.745 0.249 4 855 s 849 s 850 s 846 s 
atom 849 HA H ** - 0 99.46 11.737 1.326 1 848 s 
atom 850 CB C ** - 0 98.292 12.656 -0.226 4 851 s 852 s 848 s 853 s 
atom 851 1HB H ** - 0 98.344 12.758 -1.302 1 850 s 
atom 852 2HB H ** - 0 98.393 13.626 0.229 1 850 s 
atom 853 OG O ** - 0 97.041 12.093 0.147 2 850 s 854 s 
atom 854 HG H ** - 0 97.183 11.542 0.919 1 853 s 
atom 855 C C ** - 0 99.226 10.326 -0.295 3 848 s 856 a 857 s 
atom 856 O O ** - 0 98.243 9.676 -0.008 1 855 a 
endres 60
res 61 GLY 61 - -
atom 857 N N ** - 0 100.138 9.842 -1.094 3 858 s 859 s 855 s 
atom 858 H H ** - 0 100.922 10.38 -1.332 1 857 s 
atom 859 CA C ** - 0 99.979 8.468 -1.657 4 860 s 861 s 862 s 857 s 
atom 860 1HA H ** - 0 99.667 7.794 -0.873 1 859 s 
atom 861 2HA H ** - 0 100.926 8.134 -2.06 1 859 s 
atom 862 C C ** - 0 98.921 8.471 -2.771 3 859 s 863 a 864 s 
atom 863 O O ** - 0 98.785 7.518 -3.51 1 862 a 
endres 61
res 62 MET 62 - -
atom 864 N N ** - 0 98.171 9.534 -2.901 3 865 s 866 s 862 s 
atom 865 H H ** - 0 98.291 10.295 -2.303 1 864 s 
atom 866 CA C ** - 0 97.13 9.592 -3.966 4 879 s 867 s 868 s 864 s 
atom 867 HA H ** - 0 96.356 8.863 -3.784 1 866 s 
atom 868 CB C ** - 0 96.557 11.004 -3.874 4 869 s 870 s 866 s 871 s 
atom 869 1HB H ** - 0 97.292 11.714 -4.222 1 868 s 
atom 870 2HB H ** - 0 96.302 11.223 -2.846 1 868 s 
atom 871 CG C ** - 0 95.305 11.106 -4.744 4 872 s 873 s 868 s 874 s 
atom 872 1HG H ** - 0 95.487 10.628 -5.695 1 871 s 
atom 873 2HG H ** - 0 95.059 12.147 -4.905 1 871 s 
atom 874 SD S ** - 0 93.926 10.284 -3.912 2 875 s 871 s 
atom 875 CE C ** - 0 93.706 11.497 -2.587 4 876 s 877 s 878 s 874 s 
atom 876 1HE H ** - 0 94.551 12.171 -2.573 1 875 s 
atom 877 2HE H ** - 0 93.639 10.988 -1.639 1 875 s 
atom 878 3HE H ** - 0 92.795 12.055 -2.759 1 875 s 
atom 879 C C ** - 0 97.762 9.363 -5.34 3 866 s 880 a 881 s 
atom 880 O O ** - 0 97.301 8.552 -6.119 1 879 a 
endres 62
res 63 ARG 63 - -
atom 881 N N ** - 0 98.809 10.08 -5.644 3 882 s 883 s 879 s 
atom 882 H H ** - 0 99.158 10.733 -5.001 1 881 s 
atom 883 CA C ** - 0 99.468 9.911 -6.969 4 903 s 884 s 885 s 881 s 
atom 884 HA H ** - 0 98.729 9.858 -7.751 1 883 s 
atom 885 CB C ** - 0 100.332 11.161 -7.153 4 886 s 887 s 883 s 888 s 
atom 886 1HB H ** - 0 100.806 11.132 -8.124 1 885 s 
atom 887 2HB H ** - 0 101.09 11.192 -6.383 1 885 s 
atom 888 CG C ** - 0 99.453 12.411 -7.057 4 889 s 890 s 885 s 891 s 
atom 889 1HG H ** - 0 98.867 12.372 -6.15 1 888 s 
atom 890 2HG H ** - 0 98.793 12.454 -7.912 1 888 s 
atom 891 CD C ** - 0 100.341 13.658 -7.033 4 892 s 893 s 888 s 894 s 
atom 892 1HD H ** - 0 100.711 13.876 -8.023 1 891 s 
atom 893 2HD H ** - 0 101.163 13.521 -6.343 1 891 s 
atom 894 NE N ** - 0 99.446 14.755 -6.57 3 891 s 896 s 895 s 
atom 895 HE H ** - 0 99.494 15.067 -5.643 1 894 s 
atom 896 CZ C ** - 0 98.598 15.301 -7.399 3 894 s 897 a 900 a 
atom 897 NH1 N ** - 0 99.026 15.852 -8.501 3 898 s 899 s 896 a 
atom 898 1HH1 H ** - 0 100.003 15.857 -8.712 1 897 s 
atom 899 2HH1 H ** - 0 98.376 16.271 -9.135 1 897 s 
atom 900 NH2 N ** - 0 97.321 15.296 -7.124 3 901 s 902 s 896 a 
atom 901 1HH2 H ** - 0 96.994 14.874 -6.279 1 900 s 
atom 902 2HH2 H ** - 0 96.671 15.715 -7.759 1 900 s 
atom 903 C C ** - 0 100.341 8.654 -6.971 3 883 s 904 a 905 s 
atom 904 O O ** - 0 101.012 8.362 -7.937 1 903 a 
endres 63
res 64 PHE 64 - -
atom 905 N N ** - 0 100.341 7.907 -5.902 3 906 s 907 s 903 s 
atom 906 H H ** - 0 99.793 8.155 -5.128 1 905 s 
atom 907 CA C ** - 0 101.178 6.672 -5.867 4 923 s 908 s 909 s 905 s 
atom 908 HA H ** - 0 102.225 6.929 -5.846 1 907 s 
atom 909 CB C ** - 0 100.79 5.954 -4.574 4 910 s 911 s 907 s 912 s 
atom 910 1HB H ** - 0 99.787 5.566 -4.664 1 909 s 
atom 911 2HB H ** - 0 100.836 6.649 -3.748 1 909 s 
atom 912 CG C ** - 0 101.75 4.812 -4.329 3 909 s 913 a 915 a 
atom 913 CD1 C ** - 0 102.748 4.927 -3.35 3 912 a 914 s 917 a 
atom 914 HD1 H ** - 0 102.829 5.831 -2.765 1 913 s 
atom 915 CD2 C ** - 0 101.645 3.64 -5.085 3 912 a 916 s 919 a 
atom 916 HD2 H ** - 0 100.876 3.552 -5.839 1 915 s 
atom 917 CE1 C ** - 0 103.639 3.867 -3.13 3 913 a 918 s 921 a 
atom 918 HE1 H ** - 0 104.408 3.954 -2.376 1 917 s 
atom 919 CE2 C ** - 0 102.535 2.58 -4.864 3 915 a 920 s 921 a 
atom 920 HE2 H ** - 0 102.452 1.675 -5.448 1 919 s 
atom 921 CZ C ** - 0 103.532 2.694 -3.887 3 917 a 919 a 922 s 
atom 922 HZ H ** - 0 104.22 1.878 -3.717 1 921 s 
atom 923 C C ** - 0 100.869 5.796 -7.085 3 907 s 924 a 925 s 
atom 924 O O ** - 0 101.76 5.277 -7.727 1 923 a 
endres 64
res 65 ASN 65 - -
atom 925 N N ** - 0 99.614 5.632 -7.413 3 926 s 927 s 923 s 
atom 926 H H ** - 0 98.909 6.061 -6.886 1 925 s 
atom 927 CA C ** - 0 99.258 4.794 -8.596 4 937 s 928 s 929 s 925 s 
atom 928 HA H ** - 0 99.539 3.766 -8.431 1 927 s 
atom 929 CB C ** - 0 97.737 4.908 -8.732 4 930 s 931 s 927 s 932 s 
atom 930 1HB H ** - 0 97.484 5.876 -9.139 1 929 s 
atom 931 2HB H ** - 0 97.278 4.794 -7.76 1 929 s 
atom 932 CG C ** - 0 97.225 3.814 -9.671 3 929 s 933 d 934 s 
atom 933 OD1 O ** - 0 97.554 2.656 -9.508 1 932 d 
atom 934 ND2 N ** - 0 96.43 4.132 -10.657 3 935 s 936 s 932 s 
atom 935 1HD2 H ** - 0 96.165 5.065 -10.792 1 934 s 
atom 936 2HD2 H ** - 0 96.099 3.436 -11.262 1 934 s 
atom 937 C C ** - 0 99.945 5.345 -9.845 3 927 s 938 a 939 s 
atom 938 O O ** - 0 100.646 4.639 -10.544 1 937 a 
endres 65
res 66 GLU 66 - -
atom 939 N N ** - 0 99.757 6.605 -10.125 3 940 s 941 s 937 s 
atom 940 H H ** - 0 99.195 7.157 -9.543 1 939 s 
atom 941 CA C ** - 0 100.405 7.208 -11.322 4 952 s 942 s 943 s 939 s 
atom 942 HA H ** - 0 100.132 6.663 -12.212 1 941 s 
atom 943 CB C ** - 0 99.861 8.635 -11.393 4 944 s 945 s 941 s 946 s 
atom 944 1HB H ** - 0 100.402 9.189 -12.145 1 943 s 
atom 945 2HB H ** - 0 99.983 9.117 -10.432 1 943 s 
atom 946 CG C ** - 0 98.376 8.599 -11.76 4 947 s 948 s 943 s 949 s 
atom 947 1HG H ** - 0 97.831 8.05 -11.007 1 946 s 
atom 948 2HG H ** - 0 98.254 8.115 -12.718 1 946 s 
atom 949 CD C ** - 0 97.836 10.028 -11.835 3 946 s 950 a 951 a 
atom 950 OE1 O ** - 0 96.67 10.184 -12.16 1 949 a 
atom 951 OE2 O ** - 0 98.597 10.941 -11.563 1 949 a 
atom 952 C C ** - 0 101.927 7.211 -11.145 3 941 s 953 a 954 s 
atom 953 O O ** - 0 102.663 6.795 -12.018 1 952 a 
endres 66
res 67 VAL 67 - -
atom 954 N N ** - 0 102.406 7.666 -10.019 3 955 s 956 s 952 s 
atom 955 H H ** - 0 101.8 7.99 -9.324 1 954 s 
atom 956 CA C ** - 0 103.879 7.679 -9.791 4 968 s 957 s 958 s 954 s 
atom 957 HA H ** - 0 104.368 8.33 -10.498 1 956 s 
atom 958 CB C ** - 0 104.07 8.208 -8.365 4 956 s 959 s 960 s 964 s 
atom 959 HB H ** - 0 103.449 7.647 -7.681 1 958 s 
atom 960 CG1 C ** - 0 105.537 8.058 -7.955 4 961 s 962 s 963 s 958 s 
atom 961 1HG1 H ** - 0 105.599 7.495 -7.034 1 960 s 
atom 962 2HG1 H ** - 0 105.971 9.036 -7.808 1 960 s 
atom 963 3HG1 H ** - 0 106.076 7.538 -8.732 1 960 s 
atom 964 CG2 C ** - 0 103.68 9.685 -8.311 4 965 s 966 s 967 s 958 s 
atom 965 1HG2 H ** - 0 102.676 9.778 -7.925 1 964 s 
atom 966 2HG2 H ** - 0 103.726 10.107 -9.304 1 964 s 
atom 967 3HG2 H ** - 0 104.365 10.212 -7.664 1 964 s 
atom 968 C C ** - 0 104.426 6.257 -9.907 3 956 s 969 a 970 s 
atom 969 O O ** - 0 105.497 6.031 -10.429 1 968 a 
endres 67
res 68 ALA 68 - -
atom 970 N N ** - 0 103.693 5.296 -9.421 3 971 s 972 s 968 s 
atom 971 H H ** - 0 102.831 5.501 -9.004 1 970 s 
atom 972 CA C ** - 0 104.167 3.888 -9.497 4 978 s 973 s 974 s 970 s 
atom 973 HA H ** - 0 105.06 3.761 -8.908 1 972 s 
atom 974 CB C ** - 0 103.03 3.053 -8.904 4 975 s 976 s 977 s 972 s 
atom 975 1HB H ** - 0 102.081 3.471 -9.206 1 974 s 
atom 976 2HB H ** - 0 103.101 3.062 -7.827 1 974 s 
atom 977 3HB H ** - 0 103.105 2.037 -9.262 1 974 s 
atom 978 C C ** - 0 104.427 3.485 -10.951 3 972 s 979 a 980 s 
atom 979 O O ** - 0 105.502 3.051 -11.299 1 978 a 
endres 68
res 69 ALA 69 - -
atom 980 N N ** - 0 103.447 3.607 -11.801 3 981 s 982 s 978 s 
atom 981 H H ** - 0 102.578 3.948 -11.501 1 980 s 
atom 982 CA C ** - 0 103.64 3.202 -13.226 4 988 s 983 s 984 s 980 s 
atom 983 HA H ** - 0 104.041 2.202 -13.277 1 982 s 
atom 984 CB C ** - 0 102.236 3.219 -13.828 4 985 s 986 s 987 s 982 s 
atom 985 1HB H ** - 0 102.084 4.146 -14.361 1 984 s 
atom 986 2HB H ** - 0 101.506 3.134 -13.037 1 984 s 
atom 987 3HB H ** - 0 102.126 2.389 -14.51 1 984 s 
atom 988 C C ** - 0 104.558 4.176 -13.981 3 982 s 989 a 990 s 
atom 989 O O ** - 0 105.066 3.855 -15.038 1 988 a 
endres 69
res 70 GLN 70 - -
atom 990 N N ** - 0 104.769 5.361 -13.473 3 991 s 992 s 988 s 
atom 991 H H ** - 0 104.348 5.621 -12.626 1 990 s 
atom 992 CA C ** - 0 105.645 6.323 -14.208 4 1005 s 990 s 993 s 994 s 
atom 993 HA H ** - 0 105.724 6.032 -15.243 1 992 s 
atom 994 CB C ** - 0 104.924 7.668 -14.107 4 995 s 996 s 992 s 997 s 
atom 995 1HB H ** - 0 104.617 7.835 -13.087 1 994 s 
atom 996 2HB H ** - 0 104.054 7.658 -14.749 1 994 s 
atom 997 CG C ** - 0 105.865 8.795 -14.545 4 998 s 999 s 994 s 1000 s 
atom 998 1HG H ** - 0 105.438 9.313 -15.39 1 997 s 
atom 999 2HG H ** - 0 106.821 8.381 -14.825 1 997 s 
atom 1000 CD C ** - 0 106.05 9.779 -13.389 3 997 s 1001 d 1002 s 
atom 1001 OE1 O ** - 0 106.146 10.972 -13.6 1 1000 d 
atom 1002 NE2 N ** - 0 106.103 9.327 -12.166 3 1003 s 1004 s 1000 s 
atom 1003 1HE2 H ** - 0 106.026 8.366 -11.995 1 1002 s 
atom 1004 2HE2 H ** - 0 106.215 9.95 -11.418 1 1002 s 
atom 1005 C C ** - 0 107.043 6.402 -13.576 3 1006 a 992 s 1007 s 
atom 1006 O O ** - 0 107.995 6.797 -14.218 1 1005 a 
endres 70
res 71 TYR 71 - -
atom 1007 N N ** - 0 107.187 6.035 -12.332 3 1008 s 1009 s 1005 s 
atom 1008 H H ** - 0 106.415 5.716 -11.818 1 1007 s 
atom 1009 CA C ** - 0 108.541 6.108 -11.698 4 1026 s 1010 s 1011 s 1007 s 
atom 1010 HA H ** - 0 109.241 6.587 -12.356 1 1009 s 
atom 1011 CB C ** - 0 108.355 6.945 -10.428 4 1012 s 1013 s 1009 s 1014 s 
atom 1012 1HB H ** - 0 109.152 6.715 -9.736 1 1011 s 
atom 1013 2HB H ** - 0 107.411 6.691 -9.973 1 1011 s 
atom 1014 CG C ** - 0 108.374 8.432 -10.731 3 1011 s 1015 a 1017 a 
atom 1015 CD1 C ** - 0 108.839 8.924 -11.963 3 1014 a 1016 s 1019 a 
atom 1016 HD1 H ** - 0 109.191 8.248 -12.723 1 1015 s 
atom 1017 CD2 C ** - 0 107.921 9.327 -9.754 3 1014 a 1018 s 1021 a 
atom 1018 HD2 H ** - 0 107.564 8.953 -8.806 1 1017 s 
atom 1019 CE1 C ** - 0 108.847 10.303 -12.207 3 1015 a 1020 s 1023 a 
atom 1020 HE1 H ** - 0 109.205 10.679 -13.153 1 1019 s 
atom 1021 CE2 C ** - 0 107.929 10.705 -10.001 3 1017 a 1022 s 1023 a 
atom 1022 HE2 H ** - 0 107.579 11.39 -9.243 1 1021 s 
atom 1023 CZ C ** - 0 108.392 11.193 -11.228 3 1019 a 1021 a 1024 s 
atom 1024 OH O ** - 0 108.4 12.551 -11.473 2 1023 s 1025 s 
atom 1025 HH H ** - 0 108.643 12.999 -10.659 1 1024 s 
atom 1026 C C ** - 0 109.05 4.715 -11.319 3 1009 s 1027 a 1028 s 
atom 1027 O O ** - 0 110.178 4.559 -10.9 1 1026 a 
endres 71
res 72 SER 72 - -
atom 1028 N N ** - 0 108.24 3.703 -11.447 3 1029 s 1030 s 1026 s 
atom 1029 H H ** - 0 107.327 3.838 -11.779 1 1028 s 
atom 1030 CA C ** - 0 108.714 2.34 -11.07 4 1037 s 1031 s 1032 s 1028 s 
atom 1031 HA H ** - 0 109.331 2.391 -10.187 1 1030 s 
atom 1032 CB C ** - 0 107.453 1.535 -10.768 4 1033 s 1034 s 1030 s 1035 s 
atom 1033 1HB H ** - 0 106.845 1.471 -11.662 1 1032 s 
atom 1034 2HB H ** - 0 106.89 2.021 -9.988 1 1032 s 
atom 1035 OG O ** - 0 107.822 0.232 -10.338 2 1032 s 1036 s 
atom 1036 HG H ** - 0 107.563 0.14 -9.418 1 1035 s 
atom 1037 C C ** - 0 109.484 1.693 -12.221 3 1030 s 1038 a 1039 s 
atom 1038 O O ** - 0 108.907 1.258 -13.197 1 1037 a 
endres 72
res 73 GLU 73 - -
atom 1039 N N ** - 0 110.777 1.595 -12.102 3 1040 s 1041 s 1037 s 
atom 1040 H H ** - 0 111.224 1.925 -11.293 1 1039 s 
atom 1041 CA C ** - 0 111.567 0.941 -13.182 4 1052 s 1042 s 1043 s 1039 s 
atom 1042 HA H ** - 0 111.189 1.223 -14.152 1 1041 s 
atom 1043 CB C ** - 0 113.003 1.438 -13.001 4 1044 s 1045 s 1041 s 1046 s 
atom 1044 1HB H ** - 0 113.388 1.093 -12.053 1 1043 s 
atom 1045 2HB H ** - 0 113.017 2.518 -13.024 1 1043 s 
atom 1046 CG C ** - 0 113.877 0.891 -14.132 4 1047 s 1048 s 1043 s 1049 s 
atom 1047 1HG H ** - 0 113.582 1.343 -15.067 1 1046 s 
atom 1048 2HG H ** - 0 113.752 -0.181 -14.195 1 1046 s 
atom 1049 CD C ** - 0 115.345 1.219 -13.85 3 1046 s 1050 a 1051 a 
atom 1050 OE1 O ** - 0 115.627 1.709 -12.769 1 1049 a 
atom 1051 OE2 O ** - 0 116.162 0.974 -14.722 1 1049 a 
atom 1052 C C ** - 0 111.486 -0.572 -12.996 3 1041 s 1053 a 1054 s 
atom 1053 O O ** - 0 111.666 -1.338 -13.922 1 1052 a 
endres 73
res 74 ASP 74 - -
atom 1054 N N ** - 0 111.212 -1.001 -11.795 3 1055 s 1056 s 1052 s 
atom 1055 H H ** - 0 111.079 -0.357 -11.069 1 1054 s 
atom 1056 CA C ** - 0 111.109 -2.461 -11.52 4 1064 s 1057 s 1058 s 1054 s 
atom 1057 HA H ** - 0 111.913 -2.995 -12.002 1 1056 s 
atom 1058 CB C ** - 0 111.244 -2.584 -10.001 4 1059 s 1060 s 1056 s 1061 s 
atom 1059 1HB H ** - 0 112.253 -2.337 -9.707 1 1058 s 
atom 1060 2HB H ** - 0 111.021 -3.6 -9.705 1 1058 s 
atom 1061 CG C ** - 0 110.265 -1.626 -9.317 3 1058 s 1062 a 1063 a 
atom 1062 OD1 O ** - 0 110.58 -0.45 -9.227 1 1061 a 
atom 1063 OD2 O ** - 0 109.215 -2.086 -8.897 1 1061 a 
atom 1064 C C ** - 0 109.748 -2.996 -11.975 3 1056 s 1065 a 1066 s 
atom 1065 O O ** - 0 109.407 -4.136 -11.717 1 1064 a 
endres 74
res 75 LYS 75 - -
atom 1066 N N ** - 0 108.964 -2.181 -12.642 3 1067 s 1068 s 1064 s 
atom 1067 H H ** - 0 109.256 -1.266 -12.832 1 1066 s 
atom 1068 CA C ** - 0 107.622 -2.649 -13.105 4 1086 s 1069 s 1070 s 1066 s 
atom 1069 HA H ** - 0 106.899 -2.56 -12.31 1 1068 s 
atom 1070 CB C ** - 0 107.238 -1.73 -14.267 4 1071 s 1072 s 1068 s 1073 s 
atom 1071 1HB H ** - 0 107.79 -2.014 -15.151 1 1070 s 
atom 1072 2HB H ** - 0 107.467 -0.706 -14.01 1 1070 s 
atom 1073 CG C ** - 0 105.738 -1.872 -14.536 4 1074 s 1075 s 1070 s 1076 s 
atom 1074 1HG H ** - 0 105.194 -1.727 -13.615 1 1073 s 
atom 1075 2HG H ** - 0 105.535 -2.861 -14.921 1 1073 s 
atom 1076 CD C ** - 0 105.288 -0.826 -15.559 4 1077 s 1078 s 1073 s 1079 s 
atom 1077 1HD H ** - 0 105.686 -1.077 -16.531 1 1076 s 
atom 1078 2HD H ** - 0 105.647 0.149 -15.262 1 1076 s 
atom 1079 CE C ** - 0 103.758 -0.811 -15.626 4 1080 s 1081 s 1076 s 1082 s 
atom 1080 1HE H ** - 0 103.412 0.066 -16.15 1 1079 s 
atom 1081 2HE H ** - 0 103.339 -0.846 -14.63 1 1079 s 
atom 1082 NZ N ** - 0 103.392 -2.037 -16.389 4 1083 s 1084 s 1085 s 1079 s 
atom 1083 1HZ H ** - 0 104.029 -2.142 -17.203 1 1082 s 
atom 1084 2HZ H ** - 0 102.41 -1.956 -16.724 1 1082 s 
atom 1085 3HZ H ** - 0 103.481 -2.87 -15.773 1 1082 s 
atom 1086 C C ** - 0 107.718 -4.098 -13.579 3 1068 s 1087 a 1088 s 
atom 1087 O O ** - 0 106.993 -4.961 -13.122 1 1086 a 
endres 75
res 76 ALA 76 - -
atom 1088 N N ** - 0 108.623 -4.377 -14.475 3 1089 s 1090 s 1086 s 
atom 1089 H H ** - 0 109.209 -3.67 -14.819 1 1088 s 
atom 1090 CA C ** - 0 108.778 -5.777 -14.956 4 1096 s 1091 s 1092 s 1088 s 
atom 1091 HA H ** - 0 107.944 -6.059 -15.579 1 1090 s 
atom 1092 CB C ** - 0 110.07 -5.776 -15.773 4 1093 s 1094 s 1095 s 1090 s 
atom 1093 1HB H ** - 0 110.769 -5.074 -15.341 1 1092 s 
atom 1094 2HB H ** - 0 109.852 -5.486 -16.79 1 1092 s 
atom 1095 3HB H ** - 0 110.501 -6.765 -15.764 1 1092 s 
atom 1096 C C ** - 0 108.895 -6.715 -13.751 3 1090 s 1097 a 1098 s 
atom 1097 O O ** - 0 108.227 -7.727 -13.67 1 1096 a 
endres 76
res 77 ARG 77 - -
atom 1098 N N ** - 0 109.735 -6.377 -12.806 3 1099 s 1100 s 1096 s 
atom 1099 H H ** - 0 110.259 -5.553 -12.888 1 1098 s 
atom 1100 CA C ** - 0 109.889 -7.239 -11.596 4 1120 s 1101 s 1102 s 1098 s 
atom 1101 HA H ** - 0 109.924 -8.281 -11.876 1 1100 s 
atom 1102 CB C ** - 0 111.22 -6.822 -10.971 4 1103 s 1104 s 1100 s 1105 s 
atom 1103 1HB H ** - 0 111.34 -7.317 -10.019 1 1102 s 
atom 1104 2HB H ** - 0 111.227 -5.752 -10.824 1 1102 s 
atom 1105 CG C ** - 0 112.372 -7.218 -11.895 4 1106 s 1107 s 1102 s 1108 s 
atom 1106 1HG H ** - 0 112.138 -6.93 -12.909 1 1105 s 
atom 1107 2HG H ** - 0 112.521 -8.287 -11.848 1 1105 s 
atom 1108 CD C ** - 0 113.649 -6.503 -11.448 4 1109 s 1110 s 1105 s 1111 s 
atom 1109 1HD H ** - 0 114.503 -6.883 -11.987 1 1108 s 
atom 1110 2HD H ** - 0 113.791 -6.621 -10.381 1 1108 s 
atom 1111 NE N ** - 0 113.423 -5.072 -11.79 3 1108 s 1113 s 1112 s 
atom 1112 HE H ** - 0 112.557 -4.785 -12.149 1 1111 s 
atom 1113 CZ C ** - 0 114.376 -4.199 -11.614 3 1111 s 1114 a 1117 a 
atom 1114 NH1 N ** - 0 114.332 -3.055 -12.239 3 1115 s 1116 s 1113 a 
atom 1115 1HH1 H ** - 0 113.57 -2.85 -12.853 1 1114 s 
atom 1116 2HH1 H ** - 0 115.06 -2.383 -12.103 1 1114 s 
atom 1117 NH2 N ** - 0 115.372 -4.47 -10.816 3 1118 s 1119 s 1113 a 
atom 1118 1HH2 H ** - 0 115.407 -5.348 -10.339 1 1117 s 
atom 1119 2HH2 H ** - 0 116.101 -3.799 -10.681 1 1117 s 
atom 1120 C C ** - 0 108.742 -6.979 -10.615 3 1100 s 1121 a 1122 s 
atom 1121 O O ** - 0 108.753 -7.451 -9.498 1 1120 a 
endres 77
res 78 GLN 78 - -
atom 1122 N N ** - 0 107.764 -6.217 -11.026 3 1123 s 1124 s 1120 s 
atom 1123 H H ** - 0 107.791 -5.837 -11.927 1 1122 s 
atom 1124 CA C ** - 0 106.609 -5.903 -10.133 4 1137 s 1122 s 1125 s 1126 s 
atom 1125 HA H ** - 0 106.085 -5.039 -10.51 1 1124 s 
atom 1126 CB C ** - 0 105.683 -7.128 -10.203 4 1127 s 1128 s 1124 s 1129 s 
atom 1127 1HB H ** - 0 105.62 -7.463 -11.227 1 1126 s 
atom 1128 2HB H ** - 0 104.698 -6.849 -9.859 1 1126 s 
atom 1129 CG C ** - 0 106.212 -8.275 -9.331 4 1130 s 1131 s 1126 s 1132 s 
atom 1130 1HG H ** - 0 105.394 -8.705 -8.771 1 1129 s 
atom 1131 2HG H ** - 0 106.956 -7.907 -8.646 1 1129 s 
atom 1132 CD C ** - 0 106.825 -9.35 -10.229 3 1129 s 1133 d 1134 s 
atom 1133 OE1 O ** - 0 106.168 -9.869 -11.109 1 1132 d 
atom 1134 NE2 N ** - 0 108.065 -9.71 -10.045 3 1135 s 1136 s 1132 s 
atom 1135 1HE2 H ** - 0 108.597 -9.292 -9.336 1 1134 s 
atom 1136 2HE2 H ** - 0 108.465 -10.398 -10.617 1 1134 s 
atom 1137 C C ** - 0 107.079 -5.633 -8.702 3 1138 a 1124 s 1139 s 
atom 1138 O O ** - 0 106.469 -6.069 -7.746 1 1137 a 
endres 78
res 79 GLY 79 - -
atom 1139 N N ** - 0 108.146 -4.9 -8.546 3 1140 s 1141 s 1137 s 
atom 1140 H H ** - 0 108.618 -4.545 -9.328 1 1139 s 
atom 1141 CA C ** - 0 108.634 -4.588 -7.175 4 1142 s 1143 s 1144 s 1139 s 
atom 1142 1HA H ** - 0 109.661 -4.261 -7.219 1 1141 s 
atom 1143 2HA H ** - 0 108.559 -5.471 -6.555 1 1141 s 
atom 1144 C C ** - 0 107.77 -3.469 -6.588 3 1141 s 1145 a 1146 s 
atom 1145 O O ** - 0 107.839 -3.163 -5.419 1 1144 a 
endres 79
res 80 GLY 80 - -
atom 1146 N N ** - 0 106.954 -2.853 -7.398 3 1147 s 1148 s 1144 s 
atom 1147 H H ** - 0 106.915 -3.109 -8.336 1 1146 s 
atom 1148 CA C ** - 0 106.084 -1.757 -6.897 4 1149 s 1150 s 1151 s 1146 s 
atom 1149 1HA H ** - 0 105.402 -1.457 -7.677 1 1148 s 
atom 1150 2HA H ** - 0 106.695 -0.916 -6.613 1 1148 s 
atom 1151 C C ** - 0 105.284 -2.243 -5.69 3 1148 s 1152 a 1153 s 
atom 1152 O O ** - 0 105.187 -1.568 -4.684 1 1151 a 
endres 80
res 81 ASP 81 - -
atom 1153 N N ** - 0 104.704 -3.409 -5.78 3 1154 s 1155 s 1151 s 
atom 1154 H H ** - 0 104.79 -3.938 -6.601 1 1153 s 
atom 1155 CA C ** - 0 103.905 -3.931 -4.635 4 1163 s 1156 s 1157 s 1153 s 
atom 1156 HA H ** - 0 103.853 -3.197 -3.846 1 1155 s 
atom 1157 CB C ** - 0 102.51 -4.175 -5.208 4 1158 s 1159 s 1155 s 1160 s 
atom 1158 1HB H ** - 0 102.572 -4.894 -6.012 1 1157 s 
atom 1159 2HB H ** - 0 102.107 -3.246 -5.585 1 1157 s 
atom 1160 CG C ** - 0 101.599 -4.722 -4.109 3 1157 s 1161 a 1162 a 
atom 1161 OD1 O ** - 0 101.036 -3.92 -3.382 1 1160 a 
atom 1162 OD2 O ** - 0 101.481 -5.932 -4.011 1 1160 a 
atom 1163 C C ** - 0 104.504 -5.239 -4.111 3 1155 s 1164 a 1165 s 
atom 1164 O O ** - 0 104.579 -6.225 -4.817 1 1163 a 
endres 81
res 82 LEU 82 - -
atom 1165 N N ** - 0 104.923 -5.257 -2.875 3 1166 s 1167 s 1163 s 
atom 1166 H H ** - 0 104.848 -4.452 -2.321 1 1165 s 
atom 1167 CA C ** - 0 105.507 -6.504 -2.302 4 1182 s 1168 s 1169 s 1165 s 
atom 1168 HA H ** - 0 105.849 -7.157 -3.089 1 1167 s 
atom 1169 CB C ** - 0 106.691 -6.038 -1.454 4 1170 s 1171 s 1167 s 1172 s 
atom 1170 1HB H ** - 0 106.963 -6.816 -0.757 1 1169 s 
atom 1171 2HB H ** - 0 106.415 -5.147 -0.909 1 1169 s 
atom 1172 CG C ** - 0 107.883 -5.733 -2.362 4 1169 s 1174 s 1178 s 1173 s 
atom 1173 HG H ** - 0 108.174 -6.63 -2.889 1 1172 s 
atom 1174 CD1 C ** - 0 107.493 -4.655 -3.369 4 1175 s 1176 s 1177 s 1172 s 
atom 1175 1HD1 H ** - 0 106.822 -3.948 -2.902 1 1174 s 
atom 1176 2HD1 H ** - 0 107.002 -5.112 -4.216 1 1174 s 
atom 1177 3HD1 H ** - 0 108.382 -4.142 -3.7 1 1174 s 
atom 1178 CD2 C ** - 0 109.055 -5.228 -1.519 4 1179 s 1180 s 1181 s 1172 s 
atom 1179 1HD2 H ** - 0 108.818 -5.336 -0.471 1 1178 s 
atom 1180 2HD2 H ** - 0 109.235 -4.186 -1.743 1 1178 s 
atom 1181 3HD2 H ** - 0 109.939 -5.803 -1.751 1 1178 s 
atom 1182 C C ** - 0 104.468 -7.214 -1.427 3 1167 s 1183 a 1184 s 
atom 1183 O O ** - 0 104.72 -8.269 -0.879 1 1182 a 
endres 82
res 83 GLY 83 - -
atom 1184 N N ** - 0 103.301 -6.641 -1.295 3 1185 s 1186 s 1182 s 
atom 1185 H H ** - 0 103.12 -5.791 -1.748 1 1184 s 
atom 1186 CA C ** - 0 102.242 -7.276 -0.46 4 1187 s 1188 s 1189 s 1184 s 
atom 1187 1HA H ** - 0 101.943 -8.211 -0.91 1 1186 s 
atom 1188 2HA H ** - 0 101.389 -6.616 -0.402 1 1186 s 
atom 1189 C C ** - 0 102.78 -7.542 0.948 3 1186 s 1190 a 1191 s 
atom 1190 O O ** - 0 103.716 -6.908 1.397 1 1189 a 
endres 83
res 84 TRP 84 - -
atom 1191 N N ** - 0 102.191 -8.476 1.647 3 1192 s 1193 s 1189 s 
atom 1192 H H ** - 0 101.437 -8.971 1.264 1 1191 s 
atom 1193 CA C ** - 0 102.661 -8.79 3.027 4 1213 s 1194 s 1195 s 1191 s 
atom 1194 HA H ** - 0 102.867 -7.883 3.572 1 1193 s 
atom 1195 CB C ** - 0 101.501 -9.544 3.682 4 1196 s 1197 s 1193 s 1198 s 
atom 1196 1HB H ** - 0 101.688 -9.641 4.741 1 1195 s 
atom 1197 2HB H ** - 0 101.416 -10.527 3.241 1 1195 s 
atom 1198 CG C ** - 0 100.227 -8.79 3.467 3 1195 s 1199 a 1201 a 
atom 1199 CD1 C ** - 0 99.3 -9.083 2.526 3 1198 a 1200 s 1202 a 
atom 1200 HD1 H ** - 0 99.36 -9.894 1.815 1 1199 s 
atom 1201 CD2 C ** - 0 99.726 -7.629 4.19 3 1198 a 1204 a 1205 a 
atom 1202 NE1 N ** - 0 98.262 -8.173 2.624 3 1199 a 1204 a 1203 s 
atom 1203 HE1 H ** - 0 97.463 -8.163 2.056 1 1202 s 
atom 1204 CE2 C ** - 0 98.479 -7.257 3.634 3 1201 a 1202 a 1207 a 
atom 1205 CE3 C ** - 0 100.228 -6.869 5.262 3 1201 a 1206 s 1209 a 
atom 1206 HE3 H ** - 0 101.178 -7.129 5.705 1 1205 s 
atom 1207 CZ2 C ** - 0 97.755 -6.169 4.125 3 1204 a 1211 a 1208 s 
atom 1208 HZ2 H ** - 0 96.806 -5.905 3.684 1 1207 s 
atom 1209 CZ3 C ** - 0 99.502 -5.773 5.758 3 1205 a 1211 a 1210 s 
atom 1210 HZ3 H ** - 0 99.897 -5.196 6.581 1 1209 s 
atom 1211 CH2 C ** - 0 98.268 -5.424 5.19 3 1207 a 1209 a 1212 s 
atom 1212 HH2 H ** - 0 97.715 -4.58 5.575 1 1211 s 
atom 1213 C C ** - 0 103.908 -9.677 2.967 3 1193 s 1214 a 1215 s 
atom 1214 O O ** - 0 103.827 -10.861 2.704 1 1213 a 
endres 84
res 85 MET 85 - -
atom 1215 N N ** - 0 105.061 -9.115 3.206 3 1216 s 1217 s 1213 s 
atom 1216 H H ** - 0 105.105 -8.158 3.414 1 1215 s 
atom 1217 CA C ** - 0 106.311 -9.927 3.16 4 1230 s 1218 s 1219 s 1215 s 
atom 1218 HA H ** - 0 106.08 -10.964 2.977 1 1217 s 
atom 1219 CB C ** - 0 107.109 -9.354 1.988 4 1220 s 1221 s 1217 s 1222 s 
atom 1220 1HB H ** - 0 106.464 -9.255 1.127 1 1219 s 
atom 1221 2HB H ** - 0 107.927 -10.018 1.75 1 1219 s 
atom 1222 CG C ** - 0 107.658 -7.978 2.371 4 1223 s 1224 s 1219 s 1225 s 
atom 1223 1HG H ** - 0 108.169 -8.045 3.319 1 1222 s 
atom 1224 2HG H ** - 0 106.842 -7.274 2.45 1 1222 s 
atom 1225 SD S ** - 0 108.818 -7.418 1.1 2 1226 s 1222 s 
atom 1226 CE C ** - 0 110.163 -8.557 1.508 4 1227 s 1228 s 1229 s 1225 s 
atom 1227 1HE H ** - 0 110.194 -9.352 0.776 1 1226 s 
atom 1228 2HE H ** - 0 109.994 -8.979 2.486 1 1226 s 
atom 1229 3HE H ** - 0 111.101 -8.02 1.506 1 1226 s 
atom 1230 C C ** - 0 107.089 -9.774 4.471 3 1217 s 1231 a 1232 s 
atom 1231 O O ** - 0 107.162 -8.705 5.039 1 1230 a 
endres 85
res 86 THR 86 - -
atom 1232 N N ** - 0 107.669 -10.837 4.959 3 1233 s 1234 s 1230 s 
atom 1233 H H ** - 0 107.595 -11.693 4.491 1 1232 s 
atom 1234 CA C ** - 0 108.437 -10.744 6.238 4 1244 s 1235 s 1236 s 1232 s 
atom 1235 HA H ** - 0 108.198 -9.829 6.756 1 1234 s 
atom 1236 CB C ** - 0 107.983 -11.946 7.073 4 1234 s 1237 s 1238 s 1240 s 
atom 1237 HB H ** - 0 106.915 -11.904 7.216 1 1236 s 
atom 1238 OG1 O ** - 0 108.634 -11.909 8.337 2 1236 s 1239 s 
atom 1239 HG1 H ** - 0 108.078 -11.413 8.942 1 1238 s 
atom 1240 CG2 C ** - 0 108.348 -13.248 6.353 4 1241 s 1242 s 1243 s 1236 s 
atom 1241 1HG2 H ** - 0 107.856 -13.28 5.393 1 1240 s 
atom 1242 2HG2 H ** - 0 108.026 -14.09 6.949 1 1240 s 
atom 1243 3HG2 H ** - 0 109.418 -13.296 6.214 1 1240 s 
atom 1244 C C ** - 0 109.937 -10.828 5.965 3 1234 s 1245 a 1246 s 
atom 1245 O O ** - 0 110.727 -10.12 6.557 1 1244 a 
endres 86
res 87 ARG 87 - -
atom 1246 N N ** - 0 110.341 -11.696 5.08 3 1247 s 1248 s 1244 s 
atom 1247 H H ** - 0 109.69 -12.267 4.619 1 1246 s 
atom 1248 CA C ** - 0 111.792 -11.829 4.786 4 1268 s 1249 s 1250 s 1246 s 
atom 1249 HA H ** - 0 112.368 -11.234 5.476 1 1248 s 
atom 1250 CB C ** - 0 112.099 -13.31 5.008 4 1251 s 1252 s 1248 s 1253 s 
atom 1251 1HB H ** - 0 113.058 -13.55 4.576 1 1250 s 
atom 1252 2HB H ** - 0 111.33 -13.912 4.544 1 1250 s 
atom 1253 CG C ** - 0 112.132 -13.586 6.513 4 1254 s 1255 s 1250 s 1256 s 
atom 1254 1HG H ** - 0 111.176 -13.329 6.945 1 1253 s 
atom 1255 2HG H ** - 0 112.904 -12.985 6.97 1 1253 s 
atom 1256 CD C ** - 0 112.42 -15.068 6.765 4 1257 s 1258 s 1253 s 1259 s 
atom 1257 1HD H ** - 0 113.43 -15.31 6.473 1 1256 s 
atom 1258 2HD H ** - 0 111.712 -15.685 6.228 1 1256 s 
atom 1259 NE N ** - 0 112.258 -15.245 8.237 3 1256 s 1261 s 1260 s 
atom 1260 HE H ** - 0 111.403 -15.558 8.601 1 1259 s 
atom 1261 CZ C ** - 0 113.252 -14.982 9.042 3 1259 s 1262 a 1265 a 
atom 1262 NH1 N ** - 0 113.218 -15.398 10.279 3 1263 s 1264 s 1261 a 
atom 1263 1HH1 H ** - 0 112.43 -15.917 10.611 1 1262 s 
atom 1264 2HH1 H ** - 0 113.98 -15.197 10.895 1 1262 s 
atom 1265 NH2 N ** - 0 114.281 -14.305 8.611 3 1266 s 1267 s 1261 a 
atom 1266 1HH2 H ** - 0 114.309 -13.987 7.664 1 1265 s 
atom 1267 2HH2 H ** - 0 115.041 -14.105 9.229 1 1265 s 
atom 1268 C C ** - 0 112.094 -11.413 3.347 3 1248 s 1269 a 1270 s 
atom 1269 O O ** - 0 111.314 -11.634 2.441 1 1268 a 
endres 87
res 88 GLY 88 - -
atom 1270 N N ** - 0 113.227 -10.804 3.14 3 1271 s 1272 s 1268 s 
atom 1271 H H ** - 0 113.832 -10.638 3.892 1 1270 s 
atom 1272 CA C ** - 0 113.609 -10.355 1.773 4 1273 s 1274 s 1275 s 1270 s 
atom 1273 1HA H ** - 0 112.936 -9.578 1.443 1 1272 s 
atom 1274 2HA H ** - 0 113.563 -11.192 1.089 1 1272 s 
atom 1275 C C ** - 0 115.033 -9.803 1.823 3 1272 s 1276 a 1277 s 
atom 1276 O O ** - 0 115.368 -9.017 2.688 1 1275 a 
endres 88
res 89 SER 89 - -
atom 1277 N N ** - 0 115.883 -10.213 0.922 3 1278 s 1279 s 1275 s 
atom 1278 H H ** - 0 115.604 -10.856 0.237 1 1277 s 
atom 1279 CA C ** - 0 117.285 -9.706 0.953 4 1286 s 1280 s 1281 s 1277 s 
atom 1280 HA H ** - 0 117.359 -8.858 1.614 1 1279 s 
atom 1281 CB C ** - 0 118.117 -10.863 1.506 4 1282 s 1283 s 1279 s 1284 s 
atom 1282 1HB H ** - 0 119.158 -10.569 1.533 1 1281 s 
atom 1283 2HB H ** - 0 118.006 -11.727 0.873 1 1281 s 
atom 1284 OG O ** - 0 117.671 -11.184 2.819 2 1281 s 1285 s 
atom 1285 HG H ** - 0 116.734 -10.987 2.873 1 1284 s 
atom 1286 C C ** - 0 117.767 -9.33 -0.452 3 1279 s 1287 a 1288 s 
atom 1287 O O ** - 0 118.885 -9.618 -0.829 1 1286 a 
endres 89
res 90 MET 90 - -
atom 1288 N N ** - 0 116.946 -8.675 -1.227 3 1289 s 1290 s 1286 s 
atom 1289 H H ** - 0 116.05 -8.436 -0.909 1 1288 s 
atom 1290 CA C ** - 0 117.388 -8.275 -2.594 4 1303 s 1291 s 1292 s 1288 s 
atom 1291 HA H ** - 0 117.728 -9.136 -3.148 1 1290 s 
atom 1292 CB C ** - 0 116.148 -7.678 -3.257 4 1293 s 1294 s 1290 s 1295 s 
atom 1293 1HB H ** - 0 116.427 -7.208 -4.188 1 1292 s 
atom 1294 2HB H ** - 0 115.705 -6.943 -2.599 1 1292 s 
atom 1295 CG C ** - 0 115.137 -8.792 -3.534 4 1296 s 1297 s 1292 s 1298 s 
atom 1296 1HG H ** - 0 114.64 -9.063 -2.614 1 1295 s 
atom 1297 2HG H ** - 0 115.651 -9.655 -3.933 1 1295 s 
atom 1298 SD S ** - 0 113.912 -8.211 -4.732 2 1299 s 1295 s 
atom 1299 CE C ** - 0 113.257 -6.847 -3.739 4 1300 s 1301 s 1302 s 1298 s 
atom 1300 1HE H ** - 0 112.218 -7.036 -3.51 1 1299 s 
atom 1301 2HE H ** - 0 113.339 -5.926 -4.292 1 1299 s 
atom 1302 3HE H ** - 0 113.825 -6.766 -2.822 1 1299 s 
atom 1303 C C ** - 0 118.505 -7.235 -2.472 3 1290 s 1304 a 1305 s 
atom 1304 O O ** - 0 119.451 -7.224 -3.234 1 1303 a 
endres 90
res 91 VAL 91 - -
atom 1305 N N ** - 0 118.405 -6.377 -1.495 3 1306 s 1307 s 1303 s 
atom 1306 H H ** - 0 117.638 -6.424 -0.885 1 1305 s 
atom 1307 CA C ** - 0 119.458 -5.346 -1.277 4 1319 s 1308 s 1309 s 1305 s 
atom 1308 HA H ** - 0 120.416 -5.713 -1.612 1 1307 s 
atom 1309 CB C ** - 0 119.035 -4.139 -2.115 4 1307 s 1310 s 1311 s 1315 s 
atom 1310 HB H ** - 0 119.6 -3.27 -1.809 1 1309 s 
atom 1311 CG1 C ** - 0 119.302 -4.425 -3.594 4 1312 s 1313 s 1314 s 1309 s 
atom 1312 1HG1 H ** - 0 118.575 -5.135 -3.96 1 1311 s 
atom 1313 2HG1 H ** - 0 120.295 -4.836 -3.708 1 1311 s 
atom 1314 3HG1 H ** - 0 119.225 -3.508 -4.157 1 1311 s 
atom 1315 CG2 C ** - 0 117.545 -3.879 -1.912 4 1316 s 1317 s 1318 s 1309 s 
atom 1316 1HG2 H ** - 0 117.323 -3.897 -0.859 1 1315 s 
atom 1317 2HG2 H ** - 0 116.974 -4.644 -2.416 1 1315 s 
atom 1318 3HG2 H ** - 0 117.29 -2.911 -2.318 1 1315 s 
atom 1319 C C ** - 0 119.512 -5.001 0.217 3 1307 s 1320 a 1321 s 
atom 1320 O O ** - 0 118.599 -5.301 0.96 1 1319 a 
endres 91
res 92 GLY 92 - -
atom 1321 N N ** - 0 120.577 -4.401 0.668 3 1322 s 1323 s 1319 s 
atom 1322 H H ** - 0 121.313 -4.186 0.058 1 1321 s 
atom 1323 CA C ** - 0 120.693 -4.072 2.119 4 1324 s 1325 s 1326 s 1321 s 
atom 1324 1HA H ** - 0 121.737 -3.969 2.374 1 1323 s 
atom 1325 2HA H ** - 0 120.27 -4.882 2.695 1 1323 s 
atom 1326 C C ** - 0 119.96 -2.769 2.479 3 1323 s 1327 a 1328 s 
atom 1327 O O ** - 0 119.336 -2.695 3.52 1 1326 a 
endres 92
res 93 PRO 93 - -
atom 1328 N N ** - 0 120.073 -1.767 1.641 3 1329 s 1337 s 1326 s 
atom 1329 CA C ** - 0 119.426 -0.463 1.945 4 1340 s 1331 s 1328 s 1330 s 
atom 1330 HA H ** - 0 119.74 -0.111 2.914 1 1329 s 
atom 1331 CB C ** - 0 119.968 0.47 0.865 4 1332 s 1333 s 1329 s 1334 s 
atom 1332 1HB H ** - 0 120.831 1.006 1.227 1 1331 s 
atom 1333 2HB H ** - 0 119.199 1.161 0.548 1 1331 s 
atom 1334 CG C ** - 0 120.359 -0.429 -0.26 4 1335 s 1336 s 1331 s 1337 s 
atom 1335 1HG H ** - 0 121.181 0.001 -0.809 1 1334 s 
atom 1336 2HG H ** - 0 119.514 -0.586 -0.917 1 1334 s 
atom 1337 CD C ** - 0 120.787 -1.736 0.355 4 1339 s 1338 s 1328 s 1334 s 
atom 1338 2HD H ** - 0 120.485 -2.554 -0.279 1 1337 s 
atom 1339 1HD H ** - 0 121.854 -1.751 0.518 1 1337 s 
atom 1340 C C ** - 0 117.897 -0.553 1.889 3 1329 s 1341 a 1342 s 
atom 1341 O O ** - 0 117.205 0.235 2.503 1 1340 a 
endres 93
res 94 PHE 94 - -
atom 1342 N N ** - 0 117.356 -1.495 1.168 3 1343 s 1344 s 1340 s 
atom 1343 H H ** - 0 117.92 -2.127 0.675 1 1342 s 
atom 1344 CA C ** - 0 115.868 -1.6 1.1 4 1360 s 1345 s 1346 s 1342 s 
atom 1345 HA H ** - 0 115.433 -0.636 0.889 1 1344 s 
atom 1346 CB C ** - 0 115.578 -2.564 -0.049 4 1347 s 1348 s 1344 s 1349 s 
atom 1347 1HB H ** - 0 115.93 -3.549 0.217 1 1346 s 
atom 1348 2HB H ** - 0 116.082 -2.226 -0.942 1 1346 s 
atom 1349 CG C ** - 0 114.09 -2.619 -0.295 3 1346 s 1350 a 1352 a 
atom 1350 CD1 C ** - 0 113.333 -3.647 0.277 3 1349 a 1351 s 1354 a 
atom 1351 HD1 H ** - 0 113.816 -4.394 0.887 1 1350 s 
atom 1352 CD2 C ** - 0 113.467 -1.647 -1.089 3 1349 a 1353 s 1356 a 
atom 1353 HD2 H ** - 0 114.052 -0.852 -1.532 1 1352 s 
atom 1354 CE1 C ** - 0 111.952 -3.707 0.057 3 1350 a 1355 s 1358 a 
atom 1355 HE1 H ** - 0 111.369 -4.502 0.499 1 1354 s 
atom 1356 CE2 C ** - 0 112.085 -1.708 -1.309 3 1352 a 1357 s 1358 a 
atom 1357 HE2 H ** - 0 111.602 -0.96 -1.92 1 1356 s 
atom 1358 CZ C ** - 0 111.328 -2.738 -0.736 3 1354 a 1356 a 1359 s 
atom 1359 HZ H ** - 0 110.262 -2.784 -0.906 1 1358 s 
atom 1360 C C ** - 0 115.313 -2.16 2.413 3 1344 s 1361 a 1362 s 
atom 1361 O O ** - 0 114.443 -1.577 3.032 1 1360 a 
endres 94
res 95 GLN 95 - -
atom 1362 N N ** - 0 115.802 -3.293 2.839 3 1363 s 1364 s 1360 s 
atom 1363 H H ** - 0 116.498 -3.75 2.322 1 1362 s 
atom 1364 CA C ** - 0 115.296 -3.897 4.105 4 1377 s 1362 s 1365 s 1366 s 
atom 1365 HA H ** - 0 114.219 -3.929 4.102 1 1364 s 
atom 1366 CB C ** - 0 115.859 -5.32 4.113 4 1367 s 1368 s 1364 s 1369 s 
atom 1367 1HB H ** - 0 115.546 -5.828 5.012 1 1366 s 
atom 1368 2HB H ** - 0 116.939 -5.28 4.079 1 1366 s 
atom 1369 CG C ** - 0 115.34 -6.082 2.892 4 1370 s 1371 s 1366 s 1372 s 
atom 1370 1HG H ** - 0 115.91 -6.99 2.764 1 1369 s 
atom 1371 2HG H ** - 0 115.445 -5.464 2.012 1 1369 s 
atom 1372 CD C ** - 0 113.865 -6.433 3.096 3 1369 s 1373 d 1374 s 
atom 1373 OE1 O ** - 0 112.991 -5.672 2.731 1 1372 d 
atom 1374 NE2 N ** - 0 113.548 -7.563 3.668 3 1375 s 1376 s 1372 s 
atom 1375 1HE2 H ** - 0 114.253 -8.177 3.964 1 1374 s 
atom 1376 2HE2 H ** - 0 112.606 -7.798 3.8 1 1374 s 
atom 1377 C C ** - 0 115.805 -3.112 5.318 3 1378 a 1364 s 1379 s 
atom 1378 O O ** - 0 115.105 -2.946 6.298 1 1377 a 
endres 95
res 96 GLU 96 - -
atom 1379 N N ** - 0 117.017 -2.634 5.265 3 1380 s 1381 s 1377 s 
atom 1380 H H ** - 0 117.567 -2.783 4.468 1 1379 s 
atom 1381 CA C ** - 0 117.57 -1.869 6.42 4 1392 s 1382 s 1383 s 1379 s 
atom 1382 HA H ** - 0 117.666 -2.509 7.283 1 1381 s 
atom 1383 CB C ** - 0 118.954 -1.403 5.963 4 1384 s 1385 s 1381 s 1386 s 
atom 1384 1HB H ** - 0 118.847 -0.675 5.172 1 1383 s 
atom 1385 2HB H ** - 0 119.517 -2.251 5.599 1 1383 s 
atom 1386 CG C ** - 0 119.694 -0.766 7.142 4 1387 s 1388 s 1383 s 1389 s 
atom 1387 1HG H ** - 0 119.886 -1.516 7.894 1 1386 s 
atom 1388 2HG H ** - 0 119.086 0.02 7.565 1 1386 s 
atom 1389 CD C ** - 0 121.024 -0.18 6.661 3 1386 s 1390 a 1391 a 
atom 1390 OE1 O ** - 0 121.492 -0.603 5.617 1 1389 a 
atom 1391 OE2 O ** - 0 121.55 0.682 7.345 1 1389 a 
atom 1392 C C ** - 0 116.681 -0.664 6.746 3 1381 s 1393 a 1394 s 
atom 1393 O O ** - 0 116.419 -0.371 7.893 1 1392 a 
endres 96
res 97 ALA 97 - -
atom 1394 N N ** - 0 116.224 0.041 5.748 3 1395 s 1396 s 1392 s 
atom 1395 H H ** - 0 116.453 -0.206 4.827 1 1394 s 
atom 1396 CA C ** - 0 115.365 1.235 6.009 4 1402 s 1397 s 1398 s 1394 s 
atom 1397 HA H ** - 0 115.813 1.861 6.763 1 1396 s 
atom 1398 CB C ** - 0 115.32 1.982 4.676 4 1399 s 1400 s 1401 s 1396 s 
atom 1399 1HB H ** - 0 116.294 1.948 4.211 1 1398 s 
atom 1400 2HB H ** - 0 115.04 3.011 4.85 1 1398 s 
atom 1401 3HB H ** - 0 114.594 1.516 4.026 1 1398 s 
atom 1402 C C ** - 0 113.952 0.816 6.432 3 1396 s 1403 a 1404 s 
atom 1403 O O ** - 0 113.363 1.4 7.32 1 1402 a 
endres 97
res 98 ALA 98 - -
atom 1404 N N ** - 0 113.397 -0.178 5.795 3 1405 s 1406 s 1402 s 
atom 1405 H H ** - 0 113.884 -0.628 5.072 1 1404 s 
atom 1406 CA C ** - 0 112.015 -0.617 6.149 4 1412 s 1407 s 1408 s 1404 s 
atom 1407 HA H ** - 0 111.304 0.152 5.893 1 1406 s 
atom 1408 CB C ** - 0 111.762 -1.853 5.289 4 1409 s 1410 s 1411 s 1406 s 
atom 1409 1HB H ** - 0 111.162 -2.559 5.843 1 1408 s 
atom 1410 2HB H ** - 0 112.705 -2.309 5.026 1 1408 s 
atom 1411 3HB H ** - 0 111.237 -1.564 4.389 1 1408 s 
atom 1412 C C ** - 0 111.899 -0.971 7.638 3 1406 s 1413 a 1414 s 
atom 1413 O O ** - 0 111.012 -0.505 8.324 1 1412 a 
endres 98
res 99 PHE 99 - -
atom 1414 N N ** - 0 112.766 -1.805 8.143 3 1415 s 1416 s 1412 s 
atom 1415 H H ** - 0 113.468 -2.189 7.577 1 1414 s 
atom 1416 CA C ** - 0 112.667 -2.191 9.583 4 1432 s 1417 s 1418 s 1414 s 
atom 1417 HA H ** - 0 111.632 -2.261 9.879 1 1416 s 
atom 1418 CB C ** - 0 113.32 -3.571 9.669 4 1419 s 1420 s 1416 s 1421 s 
atom 1419 1HB H ** - 0 113.759 -3.701 10.647 1 1418 s 
atom 1420 2HB H ** - 0 114.089 -3.653 8.915 1 1418 s 
atom 1421 CG C ** - 0 112.277 -4.642 9.442 3 1418 s 1422 a 1424 a 
atom 1422 CD1 C ** - 0 111.821 -4.911 8.146 3 1421 a 1423 s 1426 a 
atom 1423 HD1 H ** - 0 112.211 -4.351 7.309 1 1422 s 
atom 1424 CD2 C ** - 0 111.77 -5.368 10.527 3 1421 a 1425 s 1428 a 
atom 1425 HD2 H ** - 0 112.121 -5.16 11.527 1 1424 s 
atom 1426 CE1 C ** - 0 110.858 -5.907 7.935 3 1422 a 1427 s 1430 a 
atom 1427 HE1 H ** - 0 110.507 -6.114 6.935 1 1426 s 
atom 1428 CE2 C ** - 0 110.807 -6.363 10.315 3 1424 a 1429 s 1430 a 
atom 1429 HE2 H ** - 0 110.416 -6.923 11.152 1 1428 s 
atom 1430 CZ C ** - 0 110.352 -6.632 9.019 3 1426 a 1428 a 1431 s 
atom 1431 HZ H ** - 0 109.61 -7.401 8.855 1 1430 s 
atom 1432 C C ** - 0 113.407 -1.191 10.479 3 1416 s 1433 a 1434 s 
atom 1433 O O ** - 0 113.362 -1.283 11.69 1 1432 a 
endres 99
res 100 ALA 100 - -
atom 1434 N N ** - 0 114.087 -0.237 9.905 3 1435 s 1436 s 1432 s 
atom 1435 H H ** - 0 114.116 -0.172 8.927 1 1434 s 
atom 1436 CA C ** - 0 114.821 0.756 10.746 4 1442 s 1437 s 1438 s 1434 s 
atom 1437 HA H ** - 0 115.081 0.322 11.698 1 1436 s 
atom 1438 CB C ** - 0 116.089 1.087 9.961 4 1439 s 1440 s 1441 s 1436 s 
atom 1439 1HB H ** - 0 116.716 0.21 9.904 1 1438 s 
atom 1440 2HB H ** - 0 116.625 1.881 10.46 1 1438 s 
atom 1441 3HB H ** - 0 115.823 1.405 8.964 1 1438 s 
atom 1442 C C ** - 0 113.972 2.013 10.947 3 1436 s 1443 a 1444 s 
atom 1443 O O ** - 0 114.226 2.809 11.83 1 1442 a 
endres 100
res 101 LEU 101 - -
atom 1444 N N ** - 0 112.966 2.199 10.138 3 1445 s 1446 s 1442 s 
atom 1445 H H ** - 0 112.776 1.546 9.432 1 1444 s 
atom 1446 CA C ** - 0 112.104 3.407 10.289 4 1461 s 1447 s 1448 s 1444 s 
atom 1447 HA H ** - 0 112.705 4.302 10.266 1 1446 s 
atom 1448 CB C ** - 0 111.162 3.379 9.083 4 1449 s 1450 s 1446 s 1451 s 
atom 1449 1HB H ** - 0 111.728 3.161 8.19 1 1448 s 
atom 1450 2HB H ** - 0 110.682 4.341 8.98 1 1448 s 
atom 1451 CG C ** - 0 110.099 2.297 9.284 4 1448 s 1453 s 1457 s 1452 s 
atom 1452 HG H ** - 0 110.486 1.528 9.937 1 1451 s 
atom 1453 CD1 C ** - 0 108.847 2.917 9.909 4 1454 s 1455 s 1456 s 1451 s 
atom 1454 1HD1 H ** - 0 108.155 2.134 10.18 1 1453 s 
atom 1455 2HD1 H ** - 0 108.379 3.58 9.197 1 1453 s 
atom 1456 3HD1 H ** - 0 109.123 3.474 10.792 1 1453 s 
atom 1457 CD2 C ** - 0 109.738 1.686 7.929 4 1458 s 1459 s 1460 s 1451 s 
atom 1458 1HD2 H ** - 0 109.126 2.38 7.372 1 1457 s 
atom 1459 2HD2 H ** - 0 109.192 0.767 8.082 1 1457 s 
atom 1460 3HD2 H ** - 0 110.642 1.479 7.375 1 1457 s 
atom 1461 C C ** - 0 111.313 3.327 11.597 3 1446 s 1462 a 1463 s 
atom 1462 O O ** - 0 110.766 2.293 11.929 1 1461 a 
endres 101
res 102 PRO 102 - -
atom 1463 N N ** - 0 111.278 4.428 12.296 3 1464 s 1472 s 1461 s 
atom 1464 CA C ** - 0 110.546 4.49 13.584 4 1475 s 1466 s 1463 s 1465 s 
atom 1465 HA H ** - 0 110.849 3.684 14.233 1 1464 s 
atom 1466 CB C ** - 0 110.976 5.83 14.176 4 1467 s 1468 s 1464 s 1469 s 
atom 1467 1HB H ** - 0 111.813 5.696 14.842 1 1466 s 
atom 1468 2HB H ** - 0 110.148 6.293 14.696 1 1466 s 
atom 1469 CG C ** - 0 111.385 6.659 13.001 4 1470 s 1471 s 1466 s 1472 s 
atom 1470 1HG H ** - 0 112.164 7.348 13.288 1 1469 s 
atom 1471 2HG H ** - 0 110.532 7.201 12.617 1 1469 s 
atom 1472 CD C ** - 0 111.909 5.708 11.955 4 1474 s 1473 s 1463 s 1469 s 
atom 1473 2HD H ** - 0 111.609 6.032 10.968 1 1472 s 
atom 1474 1HD H ** - 0 112.982 5.623 12.02 1 1472 s 
atom 1475 C C ** - 0 109.035 4.451 13.339 3 1464 s 1476 a 1477 s 
atom 1476 O O ** - 0 108.529 5.073 12.427 1 1475 a 
endres 102
res 103 VAL 103 - -
atom 1477 N N ** - 0 108.314 3.717 14.142 3 1478 s 1479 s 1475 s 
atom 1478 H H ** - 0 108.744 3.218 14.868 1 1477 s 
atom 1479 CA C ** - 0 106.837 3.629 13.95 4 1491 s 1480 s 1481 s 1477 s 
atom 1480 HA H ** - 0 106.588 3.719 12.904 1 1479 s 
atom 1481 CB C ** - 0 106.456 2.239 14.457 4 1479 s 1482 s 1483 s 1487 s 
atom 1482 HB H ** - 0 106.774 2.131 15.484 1 1481 s 
atom 1483 CG1 C ** - 0 104.938 2.062 14.372 4 1484 s 1485 s 1486 s 1481 s 
atom 1484 1HG1 H ** - 0 104.516 2.861 13.781 1 1483 s 
atom 1485 2HG1 H ** - 0 104.516 2.088 15.366 1 1483 s 
atom 1486 3HG1 H ** - 0 104.711 1.113 13.909 1 1483 s 
atom 1487 CG2 C ** - 0 107.142 1.179 13.593 4 1488 s 1489 s 1490 s 1481 s 
atom 1488 1HG2 H ** - 0 107.718 1.665 12.819 1 1487 s 
atom 1489 2HG2 H ** - 0 106.395 0.544 13.141 1 1487 s 
atom 1490 3HG2 H ** - 0 107.799 0.582 14.209 1 1487 s 
atom 1491 C C ** - 0 106.122 4.71 14.764 3 1479 s 1492 a 1493 s 
atom 1492 O O ** - 0 106.296 4.817 15.962 1 1491 a 
endres 103
res 104 SER 104 - -
atom 1493 N N ** - 0 105.312 5.505 14.123 3 1494 s 1495 s 1491 s 
atom 1494 H H ** - 0 105.182 5.397 13.157 1 1493 s 
atom 1495 CA C ** - 0 104.576 6.573 14.857 4 1502 s 1496 s 1497 s 1493 s 
atom 1496 HA H ** - 0 105.196 6.999 15.63 1 1495 s 
atom 1497 CB C ** - 0 104.255 7.629 13.8 4 1498 s 1499 s 1495 s 1500 s 
atom 1498 1HB H ** - 0 105.155 7.872 13.25 1 1497 s 
atom 1499 2HB H ** - 0 103.878 8.517 14.278 1 1497 s 
atom 1500 OG O ** - 0 103.266 7.12 12.914 2 1497 s 1501 s 
atom 1501 HG H ** - 0 103.441 6.186 12.779 1 1500 s 
atom 1502 C C ** - 0 103.288 5.999 15.453 3 1495 s 1503 a 1504 s 
atom 1503 O O ** - 0 102.673 6.588 16.319 1 1502 a 
endres 104
res 105 GLY 105 - -
atom 1504 N N ** - 0 102.881 4.849 14.992 3 1505 s 1506 s 1502 s 
atom 1505 H H ** - 0 103.396 4.395 14.293 1 1504 s 
atom 1506 CA C ** - 0 101.637 4.222 15.52 4 1507 s 1508 s 1509 s 1504 s 
atom 1507 1HA H ** - 0 100.787 4.843 15.28 1 1506 s 
atom 1508 2HA H ** - 0 101.714 4.113 16.594 1 1506 s 
atom 1509 C C ** - 0 101.459 2.848 14.873 3 1506 s 1510 a 1511 s 
atom 1510 O O ** - 0 101.867 2.626 13.75 1 1509 a 
endres 105
res 106 MET 106 - -
atom 1511 N N ** - 0 100.859 1.92 15.566 3 1512 s 1513 s 1509 s 
atom 1512 H H ** - 0 100.538 2.113 16.471 1 1511 s 
atom 1513 CA C ** - 0 100.667 0.565 14.976 4 1526 s 1514 s 1515 s 1511 s 
atom 1514 HA H ** - 0 101.614 0.154 14.665 1 1513 s 
atom 1515 CB C ** - 0 100.074 -0.283 16.1 4 1516 s 1517 s 1513 s 1518 s 
atom 1516 1HB H ** - 0 99.083 0.074 16.338 1 1515 s 
atom 1517 2HB H ** - 0 100.704 -0.212 16.975 1 1515 s 
atom 1518 CG C ** - 0 99.993 -1.741 15.644 4 1519 s 1520 s 1515 s 1521 s 
atom 1519 1HG H ** - 0 99.711 -1.777 14.602 1 1518 s 
atom 1520 2HG H ** - 0 99.254 -2.262 16.235 1 1518 s 
atom 1521 SD S ** - 0 101.607 -2.53 15.859 2 1522 s 1518 s 
atom 1522 CE C ** - 0 102.257 -2.172 14.208 4 1523 s 1524 s 1525 s 1521 s 
atom 1523 1HE H ** - 0 103.172 -1.602 14.298 1 1522 s 
atom 1524 2HE H ** - 0 101.533 -1.599 13.651 1 1522 s 
atom 1525 3HE H ** - 0 102.454 -3.1 13.69 1 1522 s 
atom 1526 C C ** - 0 99.702 0.639 13.791 3 1513 s 1527 a 1528 s 
atom 1527 O O ** - 0 99.757 -0.165 12.882 1 1526 a 
endres 106
res 107 ASP 107 - -
atom 1528 N N ** - 0 98.819 1.598 13.793 3 1529 s 1530 s 1526 s 
atom 1529 H H ** - 0 98.793 2.238 14.535 1 1528 s 
atom 1530 CA C ** - 0 97.854 1.724 12.665 4 1538 s 1531 s 1532 s 1528 s 
atom 1531 HA H ** - 0 97.847 0.823 12.072 1 1530 s 
atom 1532 CB C ** - 0 96.493 1.924 13.331 4 1533 s 1534 s 1530 s 1535 s 
atom 1533 1HB H ** - 0 95.747 2.118 12.575 1 1532 s 
atom 1534 2HB H ** - 0 96.544 2.761 14.012 1 1532 s 
atom 1535 CG C ** - 0 96.115 0.658 14.103 3 1532 s 1536 a 1537 a 
atom 1536 OD1 O ** - 0 96.731 -0.366 13.859 1 1535 a 
atom 1537 OD2 O ** - 0 95.217 0.736 14.926 1 1535 a 
atom 1538 C C ** - 0 98.218 2.933 11.801 3 1530 s 1539 a 1540 s 
atom 1539 O O ** - 0 97.442 3.381 10.981 1 1538 a 
endres 107
res 108 LYS 108 - -
atom 1540 N N ** - 0 99.397 3.462 11.98 3 1541 s 1542 s 1538 s 
atom 1541 H H ** - 0 100.008 3.083 12.646 1 1540 s 
atom 1542 CA C ** - 0 99.817 4.639 11.171 4 1560 s 1543 s 1544 s 1540 s 
atom 1543 HA H ** - 0 98.968 5.076 10.67 1 1542 s 
atom 1544 CB C ** - 0 100.392 5.629 12.185 4 1545 s 1546 s 1542 s 1547 s 
atom 1545 1HB H ** - 0 100.894 6.43 11.663 1 1544 s 
atom 1546 2HB H ** - 0 101.096 5.119 12.827 1 1544 s 
atom 1547 CG C ** - 0 99.255 6.207 13.03 4 1548 s 1549 s 1544 s 1550 s 
atom 1548 1HG H ** - 0 98.73 5.402 13.523 1 1547 s 
atom 1549 2HG H ** - 0 98.571 6.745 12.39 1 1547 s 
atom 1550 CD C ** - 0 99.827 7.159 14.082 4 1551 s 1552 s 1547 s 1553 s 
atom 1551 1HD H ** - 0 100.291 8.001 13.592 1 1550 s 
atom 1552 2HD H ** - 0 100.564 6.637 14.676 1 1550 s 
atom 1553 CE C ** - 0 98.698 7.657 14.989 4 1554 s 1555 s 1550 s 1556 s 
atom 1554 1HE H ** - 0 98.948 7.494 16.025 1 1553 s 
atom 1555 2HE H ** - 0 97.77 7.159 14.74 1 1553 s 
atom 1556 NZ N ** - 0 98.596 9.117 14.713 4 1557 s 1558 s 1559 s 1553 s 
atom 1557 1HZ H ** - 0 99.488 9.583 14.975 1 1556 s 
atom 1558 2HZ H ** - 0 97.816 9.52 15.271 1 1556 s 
atom 1559 3HZ H ** - 0 98.413 9.268 13.701 1 1556 s 
atom 1560 C C ** - 0 100.882 4.221 10.156 3 1542 s 1561 a 1562 s 
atom 1561 O O ** - 0 102.056 4.173 10.468 1 1560 a 
endres 108
res 109 PRO 109 - -
atom 1562 N N ** - 0 100.432 3.931 8.966 3 1563 s 1571 s 1560 s 
atom 1563 CA C ** - 0 101.356 3.511 7.889 4 1574 s 1565 s 1562 s 1564 s 
atom 1564 HA H ** - 0 102.01 2.725 8.231 1 1563 s 
atom 1565 CB C ** - 0 100.425 2.986 6.8 4 1566 s 1567 s 1563 s 1568 s 
atom 1566 1HB H ** - 0 100.3 1.919 6.895 1 1565 s 
atom 1567 2HB H ** - 0 100.814 3.236 5.822 1 1565 s 
atom 1568 CG C ** - 0 99.121 3.677 7.038 4 1569 s 1570 s 1565 s 1571 s 
atom 1569 1HG H ** - 0 98.304 3.034 6.748 1 1568 s 
atom 1570 2HG H ** - 0 99.086 4.598 6.473 1 1568 s 
atom 1571 CD C ** - 0 99.037 3.97 8.515 4 1573 s 1572 s 1562 s 1568 s 
atom 1572 2HD H ** - 0 98.608 4.95 8.681 1 1571 s 
atom 1573 1HD H ** - 0 98.461 3.211 9.021 1 1571 s 
atom 1574 C C ** - 0 102.16 4.715 7.402 3 1563 s 1575 a 1576 s 
atom 1575 O O ** - 0 101.718 5.844 7.493 1 1574 a 
endres 109
res 110 VAL 110 - -
atom 1576 N N ** - 0 103.339 4.491 6.899 3 1577 s 1578 s 1574 s 
atom 1577 H H ** - 0 103.683 3.575 6.842 1 1576 s 
atom 1578 CA C ** - 0 104.167 5.632 6.425 4 1590 s 1579 s 1580 s 1576 s 
atom 1579 HA H ** - 0 103.543 6.411 6.019 1 1578 s 
atom 1580 CB C ** - 0 104.879 6.134 7.677 4 1578 s 1581 s 1582 s 1586 s 
atom 1581 HB H ** - 0 105.586 6.905 7.409 1 1580 s 
atom 1582 CG1 C ** - 0 103.845 6.702 8.644 4 1583 s 1584 s 1585 s 1580 s 
atom 1583 1HG1 H ** - 0 104.338 7.331 9.37 1 1582 s 
atom 1584 2HG1 H ** - 0 103.344 5.89 9.15 1 1582 s 
atom 1585 3HG1 H ** - 0 103.122 7.285 8.093 1 1582 s 
atom 1586 CG2 C ** - 0 105.613 4.969 8.347 4 1587 s 1588 s 1589 s 1580 s 
atom 1587 1HG2 H ** - 0 104.951 4.482 9.048 1 1586 s 
atom 1588 2HG2 H ** - 0 106.479 5.343 8.87 1 1586 s 
atom 1589 3HG2 H ** - 0 105.925 4.259 7.595 1 1586 s 
atom 1590 C C ** - 0 105.179 5.158 5.387 3 1578 s 1591 a 1592 s 
atom 1591 O O ** - 0 105.396 3.975 5.213 1 1590 a 
endres 110
res 111 PHE 111 - -
atom 1592 N N ** - 0 105.804 6.069 4.695 3 1593 s 1594 s 1590 s 
atom 1593 H H ** - 0 105.618 7.02 4.849 1 1592 s 
atom 1594 CA C ** - 0 106.8 5.656 3.672 4 1610 s 1595 s 1596 s 1592 s 
atom 1595 HA H ** - 0 106.78 4.587 3.555 1 1594 s 
atom 1596 CB C ** - 0 106.359 6.335 2.374 4 1597 s 1598 s 1594 s 1599 s 
atom 1597 1HB H ** - 0 105.363 6.009 2.115 1 1596 s 
atom 1598 2HB H ** - 0 107.042 6.068 1.58 1 1596 s 
atom 1599 CG C ** - 0 106.365 7.833 2.56 3 1596 s 1600 a 1602 a 
atom 1600 CD1 C ** - 0 107.534 8.565 2.317 3 1599 a 1601 s 1604 a 
atom 1601 HD1 H ** - 0 108.432 8.059 1.994 1 1600 s 
atom 1602 CD2 C ** - 0 105.202 8.489 2.978 3 1599 a 1603 s 1606 a 
atom 1603 HD2 H ** - 0 104.301 7.924 3.165 1 1602 s 
atom 1604 CE1 C ** - 0 107.538 9.955 2.491 3 1600 a 1605 s 1608 a 
atom 1605 HE1 H ** - 0 108.439 10.521 2.304 1 1604 s 
atom 1606 CE2 C ** - 0 105.206 9.878 3.152 3 1602 a 1607 s 1608 a 
atom 1607 HE2 H ** - 0 104.308 10.383 3.474 1 1606 s 
atom 1608 CZ C ** - 0 106.374 10.611 2.909 3 1604 a 1606 a 1609 s 
atom 1609 HZ H ** - 0 106.376 11.682 3.043 1 1608 s 
atom 1610 C C ** - 0 108.201 6.116 4.073 3 1594 s 1611 a 1612 s 
atom 1611 O O ** - 0 108.378 6.875 5.005 1 1610 a 
endres 111
res 112 THR 112 - -
atom 1612 N N ** - 0 109.199 5.654 3.373 3 1613 s 1614 s 1610 s 
atom 1613 H H ** - 0 109.03 5.039 2.629 1 1612 s 
atom 1614 CA C ** - 0 110.595 6.05 3.705 4 1624 s 1615 s 1616 s 1612 s 
atom 1615 HA H ** - 0 110.831 5.781 4.722 1 1614 s 
atom 1616 CB C ** - 0 111.466 5.249 2.739 4 1614 s 1617 s 1618 s 1620 s 
atom 1617 HB H ** - 0 111.334 5.626 1.737 1 1616 s 
atom 1618 OG1 O ** - 0 111.086 3.881 2.786 2 1616 s 1619 s 
atom 1619 HG1 H ** - 0 111.204 3.571 3.687 1 1618 s 
atom 1620 CG2 C ** - 0 112.933 5.388 3.14 4 1621 s 1622 s 1623 s 1616 s 
atom 1621 1HG2 H ** - 0 113.495 4.559 2.738 1 1620 s 
atom 1622 2HG2 H ** - 0 113.012 5.388 4.217 1 1620 s 
atom 1623 3HG2 H ** - 0 113.325 6.315 2.75 1 1620 s 
atom 1624 C C ** - 0 110.793 7.552 3.489 3 1614 s 1625 a 1626 s 
atom 1625 O O ** - 0 110.744 8.042 2.378 1 1624 a 
endres 112
res 113 ASP 113 - -
atom 1626 N N ** - 0 111.019 8.284 4.545 3 1627 s 1628 s 1624 s 
atom 1627 H H ** - 0 111.056 7.865 5.43 1 1626 s 
atom 1628 CA C ** - 0 111.224 9.755 4.408 4 1636 s 1629 s 1630 s 1626 s 
atom 1629 HA H ** - 0 111.326 10.026 3.371 1 1628 s 
atom 1630 CB C ** - 0 109.956 10.381 4.989 4 1631 s 1632 s 1628 s 1633 s 
atom 1631 1HB H ** - 0 109.936 10.228 6.057 1 1630 s 
atom 1632 2HB H ** - 0 109.089 9.917 4.542 1 1630 s 
atom 1633 CG C ** - 0 109.943 11.882 4.692 3 1630 s 1634 a 1635 a 
atom 1634 OD1 O ** - 0 109.908 12.652 5.638 1 1633 a 
atom 1635 OD2 O ** - 0 109.966 12.236 3.525 1 1633 a 
atom 1636 C C ** - 0 112.454 10.187 5.222 3 1628 s 1637 a 1638 s 
atom 1637 O O ** - 0 112.492 9.983 6.42 1 1636 a 
endres 113
res 114 PRO 114 - -
atom 1638 N N ** - 0 113.427 10.767 4.558 3 1639 s 1647 s 1636 s 
atom 1639 CA C ** - 0 113.348 11.001 3.093 4 1650 s 1641 s 1638 s 1640 s 
atom 1640 HA H ** - 0 112.416 11.477 2.832 1 1639 s 
atom 1641 CB C ** - 0 114.515 11.946 2.816 4 1642 s 1643 s 1639 s 1644 s 
atom 1642 1HB H ** - 0 114.183 12.972 2.84 1 1641 s 
atom 1643 2HB H ** - 0 114.966 11.716 1.859 1 1641 s 
atom 1644 CG C ** - 0 115.488 11.698 3.923 4 1645 s 1646 s 1641 s 1647 s 
atom 1645 1HG H ** - 0 116.019 12.607 4.159 1 1644 s 
atom 1646 2HG H ** - 0 116.186 10.925 3.633 1 1644 s 
atom 1647 CD C ** - 0 114.692 11.252 5.123 4 1649 s 1648 s 1638 s 1644 s 
atom 1648 2HD H ** - 0 115.208 10.455 5.641 1 1647 s 
atom 1649 1HD H ** - 0 114.508 12.082 5.787 1 1647 s 
atom 1650 C C ** - 0 113.514 9.682 2.334 3 1639 s 1651 a 1652 s 
atom 1651 O O ** - 0 113.781 8.655 2.926 1 1650 a 
endres 114
res 115 PRO 115 - -
atom 1652 N N ** - 0 113.35 9.755 1.04 3 1653 s 1661 s 1650 s 
atom 1653 CA C ** - 0 113.485 8.548 0.185 4 1664 s 1655 s 1652 s 1654 s 
atom 1654 HA H ** - 0 112.83 7.764 0.529 1 1653 s 
atom 1655 CB C ** - 0 113.039 9.035 -1.193 4 1656 s 1657 s 1653 s 1658 s 
atom 1656 1HB H ** - 0 111.994 8.824 -1.348 1 1655 s 
atom 1657 2HB H ** - 0 113.639 8.573 -1.966 1 1655 s 
atom 1658 CG C ** - 0 113.265 10.513 -1.166 4 1659 s 1660 s 1655 s 1661 s 
atom 1659 1HG H ** - 0 112.565 11.007 -1.82 1 1658 s 
atom 1660 2HG H ** - 0 114.28 10.738 -1.465 1 1658 s 
atom 1661 CD C ** - 0 113.031 10.953 0.255 4 1663 s 1662 s 1652 s 1658 s 
atom 1662 2HD H ** - 0 113.692 11.769 0.512 1 1661 s 
atom 1663 1HD H ** - 0 112 11.232 0.404 1 1661 s 
atom 1664 C C ** - 0 114.937 8.069 0.163 3 1653 s 1665 a 1666 s 
atom 1665 O O ** - 0 115.855 8.828 0.403 1 1664 a 
endres 115
res 116 VAL 116 - -
atom 1666 N N ** - 0 115.154 6.813 -0.117 3 1667 s 1668 s 1664 s 
atom 1667 H H ** - 0 114.401 6.214 -0.305 1 1666 s 
atom 1668 CA C ** - 0 116.546 6.288 -0.145 4 1680 s 1669 s 1670 s 1666 s 
atom 1669 HA H ** - 0 117.137 6.744 0.634 1 1668 s 
atom 1670 CB C ** - 0 116.408 4.789 0.12 4 1668 s 1671 s 1672 s 1676 s 
atom 1671 HB H ** - 0 115.752 4.353 -0.62 1 1670 s 
atom 1672 CG1 C ** - 0 117.784 4.126 0.035 4 1673 s 1674 s 1675 s 1670 s 
atom 1673 1HG1 H ** - 0 117.821 3.484 -0.832 1 1672 s 
atom 1674 2HG1 H ** - 0 117.957 3.54 0.925 1 1672 s 
atom 1675 3HG1 H ** - 0 118.546 4.888 -0.048 1 1672 s 
atom 1676 CG2 C ** - 0 115.822 4.571 1.517 4 1677 s 1678 s 1679 s 1670 s 
atom 1677 1HG2 H ** - 0 115.166 5.392 1.764 1 1676 s 
atom 1678 2HG2 H ** - 0 116.623 4.52 2.239 1 1676 s 
atom 1679 3HG2 H ** - 0 115.264 3.647 1.533 1 1676 s 
atom 1680 C C ** - 0 117.186 6.533 -1.513 3 1668 s 1681 a 1682 s 
atom 1681 O O ** - 0 116.529 6.502 -2.535 1 1680 a 
endres 116
res 117 LYS 117 - -
atom 1682 N N ** - 0 118.467 6.769 -1.535 3 1683 s 1684 s 1680 s 
atom 1683 H H ** - 0 118.974 6.781 -0.696 1 1682 s 
atom 1684 CA C ** - 0 119.17 7.008 -2.827 4 1702 s 1685 s 1686 s 1682 s 
atom 1685 HA H ** - 0 118.469 7.016 -3.648 1 1684 s 
atom 1686 CB C ** - 0 119.821 8.382 -2.673 4 1687 s 1688 s 1684 s 1689 s 
atom 1687 1HB H ** - 0 120.514 8.361 -1.846 1 1686 s 
atom 1688 2HB H ** - 0 119.057 9.123 -2.484 1 1686 s 
atom 1689 CG C ** - 0 120.573 8.739 -3.956 4 1690 s 1691 s 1686 s 1692 s 
atom 1690 1HG H ** - 0 119.919 8.611 -4.804 1 1689 s 
atom 1691 2HG H ** - 0 121.433 8.092 -4.062 1 1689 s 
atom 1692 CD C ** - 0 121.035 10.196 -3.887 4 1693 s 1694 s 1689 s 1695 s 
atom 1693 1HD H ** - 0 121.575 10.359 -2.967 1 1692 s 
atom 1694 2HD H ** - 0 120.175 10.848 -3.922 1 1692 s 
atom 1695 CE C ** - 0 121.953 10.496 -5.074 4 1696 s 1697 s 1692 s 1698 s 
atom 1696 1HE H ** - 0 122.301 11.517 -5.032 1 1695 s 
atom 1697 2HE H ** - 0 121.434 10.311 -6.004 1 1695 s 
atom 1698 NZ N ** - 0 123.101 9.559 -4.92 4 1699 s 1700 s 1701 s 1695 s 
atom 1699 1HZ H ** - 0 123.928 9.937 -5.423 1 1698 s 
atom 1700 2HZ H ** - 0 122.846 8.631 -5.318 1 1698 s 
atom 1701 3HZ H ** - 0 123.33 9.452 -3.912 1 1698 s 
atom 1702 C C ** - 0 120.239 5.93 -3.023 3 1684 s 1703 a 1704 s 
atom 1703 O O ** - 0 121.19 5.851 -2.271 1 1702 a 
endres 117
res 118 THR 118 - -
atom 1704 N N ** - 0 120.095 5.086 -4.009 3 1705 s 1706 s 1702 s 
atom 1705 H H ** - 0 119.318 5.146 -4.607 1 1704 s 
atom 1706 CA C ** - 0 121.117 4.017 -4.206 4 1716 s 1707 s 1708 s 1704 s 
atom 1707 HA H ** - 0 121.905 4.117 -3.478 1 1706 s 
atom 1708 CB C ** - 0 120.364 2.71 -3.97 4 1706 s 1709 s 1710 s 1712 s 
atom 1709 HB H ** - 0 121.049 1.883 -4.053 1 1708 s 
atom 1710 OG1 O ** - 0 119.335 2.577 -4.939 2 1708 s 1711 s 
atom 1711 HG1 H ** - 0 119.725 2.712 -5.806 1 1710 s 
atom 1712 CG2 C ** - 0 119.752 2.718 -2.568 4 1713 s 1714 s 1715 s 1708 s 
atom 1713 1HG2 H ** - 0 119.645 1.703 -2.217 1 1712 s 
atom 1714 2HG2 H ** - 0 118.782 3.193 -2.601 1 1712 s 
atom 1715 3HG2 H ** - 0 120.398 3.265 -1.896 1 1712 s 
atom 1716 C C ** - 0 121.696 4.058 -5.623 3 1706 s 1717 a 1718 s 
atom 1717 O O ** - 0 121.216 4.768 -6.485 1 1716 a 
endres 118
res 119 LYS 119 - -
atom 1718 N N ** - 0 122.732 3.297 -5.864 3 1719 s 1720 s 1716 s 
atom 1719 H H ** - 0 123.102 2.737 -5.15 1 1718 s 
atom 1720 CA C ** - 0 123.357 3.283 -7.217 4 1738 s 1721 s 1722 s 1718 s 
atom 1721 HA H ** - 0 123.64 4.282 -7.511 1 1720 s 
atom 1722 CB C ** - 0 124.605 2.413 -7.068 4 1723 s 1724 s 1720 s 1725 s 
atom 1723 1HB H ** - 0 124.312 1.386 -6.914 1 1722 s 
atom 1724 2HB H ** - 0 125.184 2.755 -6.222 1 1722 s 
atom 1725 CG C ** - 0 125.448 2.514 -8.341 4 1726 s 1727 s 1722 s 1728 s 
atom 1726 1HG H ** - 0 125.748 3.54 -8.494 1 1725 s 
atom 1727 2HG H ** - 0 124.864 2.18 -9.186 1 1725 s 
atom 1728 CD C ** - 0 126.695 1.638 -8.201 4 1729 s 1730 s 1725 s 1731 s 
atom 1729 1HD H ** - 0 126.619 0.794 -8.869 1 1728 s 
atom 1730 2HD H ** - 0 126.775 1.285 -7.183 1 1728 s 
atom 1731 CE C ** - 0 127.937 2.457 -8.558 4 1732 s 1733 s 1728 s 1734 s 
atom 1732 1HE H ** - 0 128.831 1.927 -8.273 1 1731 s 
atom 1733 2HE H ** - 0 127.9 3.425 -8.074 1 1731 s 
atom 1734 NZ N ** - 0 127.884 2.612 -10.039 4 1735 s 1736 s 1737 s 1731 s 
atom 1735 1HZ H ** - 0 128.28 1.764 -10.491 1 1734 s 
atom 1736 2HZ H ** - 0 128.438 3.447 -10.32 1 1734 s 
atom 1737 3HZ H ** - 0 126.897 2.733 -10.341 1 1734 s 
atom 1738 C C ** - 0 122.403 2.673 -8.247 3 1720 s 1739 a 1740 s 
atom 1739 O O ** - 0 122.61 2.79 -9.438 1 1738 a 
endres 119
res 120 PHE 120 - -
atom 1740 N N ** - 0 121.357 2.032 -7.804 3 1741 s 1742 s 1738 s 
atom 1741 H H ** - 0 121.198 1.956 -6.842 1 1740 s 
atom 1742 CA C ** - 0 120.398 1.432 -8.78 4 1758 s 1743 s 1744 s 1740 s 
atom 1743 HA H ** - 0 120.846 1.404 -9.761 1 1742 s 
atom 1744 CB C ** - 0 120.111 -0.003 -8.303 4 1745 s 1746 s 1742 s 1747 s 
atom 1745 1HB H ** - 0 120.862 -0.666 -8.7 1 1744 s 
atom 1746 2HB H ** - 0 119.142 -0.31 -8.668 1 1744 s 
atom 1747 CG C ** - 0 120.118 -0.088 -6.794 3 1744 s 1748 a 1750 a 
atom 1748 CD1 C ** - 0 118.912 -0.032 -6.092 3 1747 a 1749 s 1752 a 
atom 1749 HD1 H ** - 0 117.984 0.077 -6.629 1 1748 s 
atom 1750 CD2 C ** - 0 121.327 -0.233 -6.101 3 1747 a 1751 s 1754 a 
atom 1751 HD2 H ** - 0 122.259 -0.277 -6.644 1 1750 s 
atom 1752 CE1 C ** - 0 118.908 -0.119 -4.695 3 1748 a 1753 s 1756 a 
atom 1753 HE1 H ** - 0 117.974 -0.075 -4.153 1 1752 s 
atom 1754 CE2 C ** - 0 121.324 -0.319 -4.703 3 1750 a 1755 s 1756 a 
atom 1755 HE2 H ** - 0 122.254 -0.428 -4.167 1 1754 s 
atom 1756 CZ C ** - 0 120.115 -0.262 -4 3 1752 a 1754 a 1757 s 
atom 1757 HZ H ** - 0 120.114 -0.329 -2.922 1 1756 s 
atom 1758 C C ** - 0 119.113 2.261 -8.824 3 1742 s 1759 a 1760 s 
atom 1759 O O ** - 0 118.038 1.749 -9.067 1 1758 a 
endres 120
res 121 GLY 121 - -
atom 1760 N N ** - 0 119.222 3.544 -8.605 3 1761 s 1762 s 1758 s 
atom 1761 H H ** - 0 120.1 3.936 -8.421 1 1760 s 
atom 1762 CA C ** - 0 118.014 4.413 -8.647 4 1763 s 1764 s 1765 s 1760 s 
atom 1763 1HA H ** - 0 117.219 3.891 -9.157 1 1762 s 
atom 1764 2HA H ** - 0 118.246 5.323 -9.182 1 1762 s 
atom 1765 C C ** - 0 117.561 4.758 -7.226 3 1762 s 1766 a 1767 s 
atom 1766 O O ** - 0 117.984 4.151 -6.26 1 1765 a 
endres 121
res 122 TYR 122 - -
atom 1767 N N ** - 0 116.694 5.726 -7.095 3 1768 s 1769 s 1765 s 
atom 1768 H H ** - 0 116.363 6.196 -7.888 1 1767 s 
atom 1769 CA C ** - 0 116.197 6.108 -5.743 4 1786 s 1770 s 1771 s 1767 s 
atom 1770 HA H ** - 0 117.012 6.159 -5.039 1 1769 s 
atom 1771 CB C ** - 0 115.571 7.49 -5.931 4 1772 s 1773 s 1769 s 1774 s 
atom 1772 1HB H ** - 0 115.326 7.906 -4.965 1 1771 s 
atom 1773 2HB H ** - 0 114.673 7.402 -6.524 1 1771 s 
atom 1774 CG C ** - 0 116.555 8.397 -6.633 3 1771 s 1775 a 1777 a 
atom 1775 CD1 C ** - 0 117.89 8.431 -6.217 3 1774 a 1776 s 1779 a 
atom 1776 HD1 H ** - 0 118.217 7.803 -5.404 1 1775 s 
atom 1777 CD2 C ** - 0 116.131 9.209 -7.694 3 1774 a 1778 s 1781 a 
atom 1778 HD2 H ** - 0 115.103 9.181 -8.022 1 1777 s 
atom 1779 CE1 C ** - 0 118.803 9.277 -6.857 3 1775 a 1780 s 1783 a 
atom 1780 HE1 H ** - 0 119.834 9.302 -6.535 1 1779 s 
atom 1781 CE2 C ** - 0 117.045 10.054 -8.334 3 1777 a 1782 s 1783 a 
atom 1782 HE2 H ** - 0 116.719 10.68 -9.152 1 1781 s 
atom 1783 CZ C ** - 0 118.38 10.089 -7.914 3 1779 a 1781 a 1784 s 
atom 1784 OH O ** - 0 119.28 10.924 -8.546 2 1783 s 1785 s 
atom 1785 HH H ** - 0 120.158 10.72 -8.213 1 1784 s 
atom 1786 C C ** - 0 115.151 5.088 -5.285 3 1769 s 1787 a 1788 s 
atom 1787 O O ** - 0 114.657 4.308 -6.075 1 1786 a 
endres 122
res 123 HIS 123 - -
atom 1788 N N ** - 0 114.814 5.066 -4.022 3 1789 s 1790 s 1786 s 
atom 1789 H H ** - 0 115.224 5.69 -3.385 1 1788 s 
atom 1790 CA C ** - 0 113.809 4.063 -3.56 4 1803 s 1791 s 1792 s 1788 s 
atom 1791 HA H ** - 0 113.236 3.699 -4.398 1 1790 s 
atom 1792 CB C ** - 0 114.635 2.92 -2.974 4 1793 s 1794 s 1790 s 1795 s 
atom 1793 1HB H ** - 0 113.975 2.158 -2.588 1 1792 s 
atom 1794 2HB H ** - 0 115.258 3.298 -2.176 1 1792 s 
atom 1795 CG C ** - 0 115.499 2.335 -4.049 3 1792 s 1798 a 1796 a 
atom 1796 ND1 N ** - 0 115.096 1.254 -4.815 3 1800 a 1795 a 1797 s 
atom 1797 HD1 H ** - 0 114.252 0.765 -4.728 1 1796 s 
atom 1798 CD2 C ** - 0 116.74 2.681 -4.51 3 1795 a 1799 s 1802 a 
atom 1799 HD2 H ** - 0 117.343 3.484 -4.117 1 1798 s 
atom 1800 CE1 C ** - 0 116.079 0.994 -5.692 3 1796 a 1801 s 1802 a 
atom 1801 HE1 H ** - 0 116.038 0.208 -6.431 1 1800 s 
atom 1802 NE2 N ** - 0 117.106 1.835 -5.55 2 1798 a 1800 a 
atom 1803 C C ** - 0 112.877 4.634 -2.492 3 1790 s 1804 a 1805 s 
atom 1804 O O ** - 0 113.28 4.913 -1.38 1 1803 a 
endres 123
res 124 ILE 124 - -
atom 1805 N N ** - 0 111.62 4.766 -2.813 3 1806 s 1807 s 1803 s 
atom 1806 H H ** - 0 111.315 4.504 -3.708 1 1805 s 
atom 1807 CA C ** - 0 110.639 5.268 -1.813 4 1822 s 1808 s 1809 s 1805 s 
atom 1808 HA H ** - 0 111.147 5.682 -0.956 1 1807 s 
atom 1809 CB C ** - 0 109.835 6.351 -2.533 4 1807 s 1810 s 1811 s 1814 s 
atom 1810 HB H ** - 0 110.512 7.062 -2.983 1 1809 s 
atom 1811 CG1 C ** - 0 108.934 7.069 -1.526 4 1812 s 1813 s 1809 s 1818 s 
atom 1812 1HG1 H ** - 0 109.502 7.307 -0.64 1 1811 s 
atom 1813 2HG1 H ** - 0 108.105 6.427 -1.262 1 1811 s 
atom 1814 CG2 C ** - 0 108.97 5.715 -3.62 4 1815 s 1816 s 1817 s 1809 s 
atom 1815 1HG2 H ** - 0 109.379 4.752 -3.886 1 1814 s 
atom 1816 2HG2 H ** - 0 108.959 6.354 -4.491 1 1814 s 
atom 1817 3HG2 H ** - 0 107.962 5.591 -3.252 1 1814 s 
atom 1818 CD1 C ** - 0 108.401 8.359 -2.15 4 1819 s 1820 s 1821 s 1811 s 
atom 1819 1HD1 H ** - 0 107.791 8.882 -1.429 1 1818 s 
atom 1820 2HD1 H ** - 0 107.806 8.119 -3.019 1 1818 s 
atom 1821 3HD1 H ** - 0 109.23 8.987 -2.444 1 1818 s 
atom 1822 C C ** - 0 109.744 4.099 -1.399 3 1807 s 1823 a 1824 s 
atom 1823 O O ** - 0 109.053 3.52 -2.214 1 1822 a 
endres 124
res 125 ILE 125 - -
atom 1824 N N ** - 0 109.762 3.728 -0.151 3 1825 s 1826 s 1822 s 
atom 1825 H H ** - 0 110.33 4.197 0.497 1 1824 s 
atom 1826 CA C ** - 0 108.922 2.576 0.282 4 1841 s 1827 s 1828 s 1824 s 
atom 1827 HA H ** - 0 108.649 1.974 -0.569 1 1826 s 
atom 1828 CB C ** - 0 109.796 1.761 1.243 4 1826 s 1829 s 1830 s 1833 s 
atom 1829 HB H ** - 0 109.751 2.201 2.228 1 1828 s 
atom 1830 CG1 C ** - 0 111.249 1.746 0.755 4 1831 s 1832 s 1828 s 1837 s 
atom 1831 1HG1 H ** - 0 111.848 1.154 1.432 1 1830 s 
atom 1832 2HG1 H ** - 0 111.629 2.757 0.728 1 1830 s 
atom 1833 CG2 C ** - 0 109.275 0.325 1.307 4 1834 s 1835 s 1836 s 1828 s 
atom 1834 1HG2 H ** - 0 108.805 0.07 0.369 1 1833 s 
atom 1835 2HG2 H ** - 0 108.553 0.239 2.107 1 1833 s 
atom 1836 3HG2 H ** - 0 110.099 -0.348 1.492 1 1833 s 
atom 1837 CD1 C ** - 0 111.316 1.136 -0.645 4 1838 s 1839 s 1840 s 1830 s 
atom 1838 1HD1 H ** - 0 111.093 1.895 -1.38 1 1837 s 
atom 1839 2HD1 H ** - 0 110.594 0.336 -0.724 1 1837 s 
atom 1840 3HD1 H ** - 0 112.307 0.744 -0.821 1 1837 s 
atom 1841 C C ** - 0 107.664 3.06 1 3 1826 s 1842 a 1843 s 
atom 1842 O O ** - 0 107.707 3.952 1.821 1 1841 a 
endres 125
res 126 MET 126 - -
atom 1843 N N ** - 0 106.544 2.461 0.7 3 1844 s 1845 s 1841 s 
atom 1844 H H ** - 0 106.539 1.737 0.038 1 1843 s 
atom 1845 CA C ** - 0 105.276 2.859 1.369 4 1858 s 1846 s 1847 s 1843 s 
atom 1846 HA H ** - 0 105.463 3.6 2.131 1 1845 s 
atom 1847 CB C ** - 0 104.408 3.449 0.256 4 1848 s 1849 s 1845 s 1850 s 
atom 1848 1HB H ** - 0 104.359 2.756 -0.57 1 1847 s 
atom 1849 2HB H ** - 0 104.84 4.381 -0.081 1 1847 s 
atom 1850 CG C ** - 0 102.998 3.705 0.79 4 1851 s 1852 s 1847 s 1853 s 
atom 1851 1HG H ** - 0 102.634 2.818 1.287 1 1850 s 
atom 1852 2HG H ** - 0 102.342 3.951 -0.032 1 1850 s 
atom 1853 SD S ** - 0 103.038 5.082 1.963 2 1854 s 1850 s 
atom 1854 CE C ** - 0 101.399 4.814 2.681 4 1855 s 1856 s 1857 s 1853 s 
atom 1855 1HE H ** - 0 100.646 5.216 2.016 1 1854 s 
atom 1856 2HE H ** - 0 101.336 5.312 3.635 1 1854 s 
atom 1857 3HE H ** - 0 101.236 3.754 2.819 1 1854 s 
atom 1858 C C ** - 0 104.619 1.615 1.971 3 1845 s 1859 a 1860 s 
atom 1859 O O ** - 0 104.288 0.681 1.269 1 1858 a 
endres 126
res 127 VAL 127 - -
atom 1860 N N ** - 0 104.445 1.582 3.264 3 1861 s 1862 s 1858 s 
atom 1861 H H ** - 0 104.73 2.337 3.82 1 1860 s 
atom 1862 CA C ** - 0 103.826 0.379 3.892 4 1874 s 1863 s 1864 s 1860 s 
atom 1863 HA H ** - 0 103.643 -0.376 3.145 1 1862 s 
atom 1864 CB C ** - 0 104.869 -0.124 4.891 4 1862 s 1865 s 1866 s 1870 s 
atom 1865 HB H ** - 0 105.826 -0.206 4.396 1 1864 s 
atom 1866 CG1 C ** - 0 104.984 0.859 6.056 4 1867 s 1868 s 1869 s 1864 s 
atom 1867 1HG1 H ** - 0 104.146 0.727 6.723 1 1866 s 
atom 1868 2HG1 H ** - 0 104.986 1.87 5.675 1 1866 s 
atom 1869 3HG1 H ** - 0 105.905 0.675 6.591 1 1866 s 
atom 1870 CG2 C ** - 0 104.447 -1.494 5.421 4 1871 s 1872 s 1873 s 1864 s 
atom 1871 1HG2 H ** - 0 103.398 -1.474 5.675 1 1870 s 
atom 1872 2HG2 H ** - 0 105.026 -1.734 6.301 1 1870 s 
atom 1873 3HG2 H ** - 0 104.62 -2.243 4.662 1 1870 s 
atom 1874 C C ** - 0 102.52 0.745 4.603 3 1862 s 1875 a 1876 s 
atom 1875 O O ** - 0 102.45 1.705 5.346 1 1874 a 
endres 127
res 128 GLU 128 - -
atom 1876 N N ** - 0 101.483 -0.014 4.367 3 1877 s 1878 s 1874 s 
atom 1877 H H ** - 0 101.565 -0.775 3.754 1 1876 s 
atom 1878 CA C ** - 0 100.17 0.28 5.011 4 1889 s 1879 s 1880 s 1876 s 
atom 1879 HA H ** - 0 100.011 1.344 5.075 1 1878 s 
atom 1880 CB C ** - 0 99.131 -0.342 4.078 4 1881 s 1882 s 1878 s 1883 s 
atom 1881 1HB H ** - 0 98.165 -0.33 4.557 1 1880 s 
atom 1882 2HB H ** - 0 99.413 -1.362 3.856 1 1880 s 
atom 1883 CG C ** - 0 99.067 0.466 2.78 4 1884 s 1885 s 1880 s 1886 s 
atom 1884 1HG H ** - 0 100.004 0.373 2.253 1 1883 s 
atom 1885 2HG H ** - 0 98.887 1.505 3.014 1 1883 s 
atom 1886 CD C ** - 0 97.934 -0.064 1.898 3 1883 s 1887 a 1888 a 
atom 1887 OE1 O ** - 0 97.896 0.302 0.735 1 1886 a 
atom 1888 OE2 O ** - 0 97.124 -0.825 2.4 1 1886 a 
atom 1889 C C ** - 0 100.089 -0.365 6.398 3 1878 s 1890 a 1891 s 
atom 1890 O O ** - 0 99.313 0.047 7.24 1 1889 a 
endres 128
res 129 GLY 129 - -
atom 1891 N N ** - 0 100.876 -1.376 6.643 3 1892 s 1893 s 1889 s 
atom 1892 H H ** - 0 101.492 -1.698 5.953 1 1891 s 
atom 1893 CA C ** - 0 100.832 -2.044 7.973 4 1894 s 1895 s 1896 s 1891 s 
atom 1894 1HA H ** - 0 99.958 -2.676 8.03 1 1893 s 
atom 1895 2HA H ** - 0 100.785 -1.293 8.749 1 1893 s 
atom 1896 C C ** - 0 102.085 -2.898 8.163 3 1893 s 1897 a 1898 s 
atom 1897 O O ** - 0 102.214 -3.967 7.597 1 1896 a 
endres 129
res 130 ARG 130 - -
atom 1898 N N ** - 0 103.013 -2.428 8.951 3 1899 s 1900 s 1896 s 
atom 1899 H H ** - 0 102.891 -1.558 9.385 1 1898 s 
atom 1900 CA C ** - 0 104.266 -3.203 9.181 4 1920 s 1901 s 1902 s 1898 s 
atom 1901 HA H ** - 0 104.504 -3.805 8.319 1 1900 s 
atom 1902 CB C ** - 0 105.345 -2.138 9.384 4 1903 s 1904 s 1900 s 1905 s 
atom 1903 1HB H ** - 0 105.02 -1.435 10.137 1 1902 s 
atom 1904 2HB H ** - 0 105.515 -1.615 8.454 1 1902 s 
atom 1905 CG C ** - 0 106.642 -2.806 9.841 4 1906 s 1907 s 1902 s 1908 s 
atom 1906 1HG H ** - 0 107.064 -3.37 9.023 1 1905 s 
atom 1907 2HG H ** - 0 106.433 -3.47 10.668 1 1905 s 
atom 1908 CD C ** - 0 107.638 -1.73 10.283 4 1909 s 1910 s 1905 s 1911 s 
atom 1909 1HD H ** - 0 107.129 -0.943 10.819 1 1908 s 
atom 1910 2HD H ** - 0 108.157 -1.327 9.424 1 1908 s 
atom 1911 NE N ** - 0 108.592 -2.429 11.189 3 1908 s 1913 s 1912 s 
atom 1912 HE H ** - 0 109.364 -2.905 10.816 1 1911 s 
atom 1913 CZ C ** - 0 108.401 -2.405 12.481 3 1911 s 1914 a 1917 a 
atom 1914 NH1 N ** - 0 107.188 -2.391 12.961 3 1915 s 1916 s 1913 a 
atom 1915 1HH1 H ** - 0 106.404 -2.399 12.34 1 1914 s 
atom 1916 2HH1 H ** - 0 107.042 -2.372 13.95 1 1914 s 
atom 1917 NH2 N ** - 0 109.423 -2.392 13.294 3 1918 s 1919 s 1913 a 
atom 1918 1HH2 H ** - 0 110.353 -2.401 12.928 1 1917 s 
atom 1919 2HH2 H ** - 0 109.274 -2.373 14.282 1 1917 s 
atom 1920 C C ** - 0 104.13 -4.073 10.436 3 1900 s 1921 a 1922 s 
atom 1921 O O ** - 0 104.011 -3.571 11.536 1 1920 a 
endres 130
res 131 LYS 131 - -
atom 1922 N N ** - 0 104.143 -5.371 10.284 3 1923 s 1924 s 1920 s 
atom 1923 H H ** - 0 104.237 -5.761 9.39 1 1922 s 
atom 1924 CA C ** - 0 104.011 -6.262 11.477 4 1942 s 1925 s 1926 s 1922 s 
atom 1925 HA H ** - 0 103.485 -5.753 12.27 1 1924 s 
atom 1926 CB C ** - 0 103.192 -7.461 10.991 4 1927 s 1928 s 1924 s 1929 s 
atom 1927 1HB H ** - 0 103.859 -8.263 10.712 1 1926 s 
atom 1928 2HB H ** - 0 102.602 -7.169 10.133 1 1926 s 
atom 1929 CG C ** - 0 102.263 -7.94 12.109 4 1930 s 1931 s 1926 s 1932 s 
atom 1930 1HG H ** - 0 101.724 -8.816 11.779 1 1929 s 
atom 1931 2HG H ** - 0 101.562 -7.157 12.354 1 1929 s 
atom 1932 CD C ** - 0 103.089 -8.293 13.348 4 1933 s 1934 s 1929 s 1935 s 
atom 1933 1HD H ** - 0 102.442 -8.341 14.211 1 1932 s 
atom 1934 2HD H ** - 0 103.845 -7.537 13.506 1 1932 s 
atom 1935 CE C ** - 0 103.762 -9.652 13.143 4 1936 s 1937 s 1932 s 1938 s 
atom 1936 1HE H ** - 0 104.304 -9.667 12.21 1 1935 s 
atom 1937 2HE H ** - 0 103.024 -10.443 13.165 1 1935 s 
atom 1938 NZ N ** - 0 104.706 -9.786 14.285 4 1939 s 1940 s 1941 s 1935 s 
atom 1939 1HZ H ** - 0 105.629 -9.387 14.021 1 1938 s 
atom 1940 2HZ H ** - 0 104.816 -10.792 14.527 1 1938 s 
atom 1941 3HZ H ** - 0 104.33 -9.27 15.105 1 1938 s 
atom 1942 C C ** - 0 105.392 -6.719 11.961 3 1924 s 1943 a 1944 a 
atom 1943 O O ** - 0 106.275 -5.882 12.051 1 1942 a 
atom 1944 OXT O ** - 0 105.539 -7.899 12.24 1 1942 a 
endres 131
endmol 1