NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
511249 | 2l1o | 17091 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 0 2H1 ACE 0 11.161 -2.746 -3.836 2 H2 ACE 0 3H1 ACE 0 12.088 -4.035 -4.641 3 H3 ACE 0 1H1 ACE 0 11.351 -2.734 -5.605 4 H TRP 1 H TRP 1 10.954 -5.417 -6.150 5 HA TRP 1 HA TRP 1 8.203 -5.987 -5.123 6 HB2 TRP 1 2HB TRP 1 7.435 -5.114 -7.059 7 HB3 TRP 1 1HB TRP 1 9.007 -5.302 -7.896 8 HD1 TRP 1 HD TRP 1 6.947 -8.106 -6.378 9 HE1 TRP 1 1HE TRP 1 6.417 -9.916 -8.270 10 HE3 TRP 1 3HE TRP 1 9.152 -5.786 -10.223 11 HZ2 TRP 1 2HZ TRP 1 6.946 -10.111 -11.050 12 HZ3 TRP 1 3HZ TRP 1 8.686 -6.406 -12.458 13 HH2 TRP 1 HH TRP 1 7.686 -8.708 -12.983 14 HA PRO 2 HA PRO 2 10.790 -9.690 -4.762 15 HB2 PRO 2 2HB PRO 2 9.523 -10.635 -2.583 16 HB3 PRO 2 1HB PRO 2 10.964 -9.521 -2.607 17 HG2 PRO 2 2HG PRO 2 8.045 -8.952 -2.181 18 HG3 PRO 2 1HG PRO 2 9.503 -8.252 -1.327 19 HD2 PRO 2 1HD PRO 2 8.189 -6.893 -3.496 20 HD3 PRO 2 2HD PRO 2 9.978 -6.747 -3.186 21 HA PRO 3 HA PRO 3 8.001 -12.591 -6.595 22 HB2 PRO 3 2HB PRO 3 8.678 -15.062 -5.634 23 HB3 PRO 3 1HB PRO 3 9.616 -14.173 -6.834 24 HG2 PRO 3 2HG PRO 3 10.057 -14.325 -3.816 25 HG3 PRO 3 1HG PRO 3 11.255 -14.469 -5.102 26 HD2 PRO 3 1HD PRO 3 10.815 -12.031 -3.791 27 HD3 PRO 3 2HD PRO 3 11.184 -12.055 -5.581 28 H ARG 4 H ARG 4 8.153 -13.422 -3.055 29 HA ARG 4 HA ARG 4 5.380 -14.362 -3.173 30 HB2 ARG 4 2HB ARG 4 5.995 -15.266 -0.858 31 HB3 ARG 4 1HB ARG 4 7.167 -15.784 -2.045 32 HG2 ARG 4 2HG ARG 4 8.557 -13.693 -1.314 33 HG3 ARG 4 1HG ARG 4 7.489 -13.637 0.068 34 HD2 ARG 4 2HD ARG 4 8.133 -15.829 0.772 35 HD3 ARG 4 1HD ARG 4 9.020 -16.114 -0.743 36 HE ARG 4 HE ARG 4 9.961 -14.753 1.563 37 HH11 ARG 4 2HH2 ARG 4 10.359 -14.728 -1.972 38 HH12 ARG 4 1HH2 ARG 4 11.872 -13.787 -1.874 39 HH21 ARG 4 2HH1 ARG 4 11.922 -13.626 1.619 40 HH22 ARG 4 1HH1 ARG 4 12.726 -13.189 0.087 41 H SER 5 H SER 5 5.835 -11.502 -3.435 42 HA SER 5 HA SER 5 4.099 -10.224 -1.676 43 HB2 SER 5 2HB SER 5 5.707 -8.925 -0.235 44 HB3 SER 5 1HB SER 5 5.333 -10.563 0.264 45 HG SER 5 HG SER 5 7.320 -11.307 -0.435 46 H TYR 6 H TYR 6 3.906 -8.088 -2.059 47 HA TYR 6 HA TYR 6 5.536 -6.898 -4.304 48 HB2 TYR 6 1HB TYR 6 2.596 -6.998 -4.439 49 HB3 TYR 6 2HB TYR 6 3.651 -6.606 -5.623 50 HD1 TYR 6 2HD TYR 6 2.345 -9.331 -3.653 51 HD2 TYR 6 1HD TYR 6 4.435 -8.265 -7.240 52 HE1 TYR 6 2HE TYR 6 2.373 -11.696 -4.304 53 HE2 TYR 6 1HE TYR 6 4.526 -10.657 -7.884 54 HH TYR 6 HH TYR 6 3.994 -13.191 -6.768 55 H THR 7 H THR 7 4.918 -4.620 -4.717 56 HA THR 7 HA THR 7 4.378 -3.196 -2.169 57 HB THR 7 HB THR 7 5.913 -2.124 -4.592 58 HG1 THR 7 1HG THR 7 6.949 -3.847 -2.524 59 HG21 THR 7 3HG2 THR 7 6.198 -1.684 -1.604 60 HG22 THR 7 1HG2 THR 7 7.129 -0.875 -2.886 61 HG23 THR 7 2HG2 THR 7 5.379 -0.588 -2.742 62 H CYS 8 H CYS 8 3.138 -1.017 -2.400 63 HA CYS 8 HA CYS 8 1.285 -1.256 -4.648 64 HB2 CYS 8 2HB CYS 8 0.826 -0.867 -1.968 65 HB3 CYS 8 1HB CYS 8 0.683 0.771 -2.635 66 H SER 9 H SER 9 4.165 0.273 -3.856 67 HA SER 9 HA SER 9 5.432 2.058 -4.503 68 HB2 SER 9 2HB SER 9 5.263 3.234 -6.284 69 HB3 SER 9 1HB SER 9 4.515 1.664 -6.716 70 HG SER 9 HG SER 9 2.703 2.662 -7.194 71 H PHE 10 H PHE 10 2.067 3.273 -4.478 72 HA PHE 10 HA PHE 10 2.504 5.667 -3.230 73 HB2 PHE 10 1HB PHE 10 0.398 4.000 -3.987 74 HB3 PHE 10 2HB PHE 10 0.037 4.530 -2.485 75 HD1 PHE 10 2HD PHE 10 -0.089 7.055 -2.033 76 HD2 PHE 10 1HD PHE 10 -0.300 5.112 -5.850 77 HE1 PHE 10 2HE PHE 10 -1.378 8.973 -2.939 78 HE2 PHE 10 1HE PHE 10 -1.590 7.020 -6.759 79 HZ PHE 10 HZ PHE 10 -2.114 8.964 -5.311 80 H CYS 11 H CYS 11 1.955 2.468 -1.486 81 HA CYS 11 HA CYS 11 2.416 4.033 0.966 82 HB2 CYS 11 2HB CYS 11 1.439 2.133 2.175 83 HB3 CYS 11 1HB CYS 11 0.301 2.863 1.026 84 H LYS 12 H LYS 12 4.458 2.842 -1.205 85 HA LYS 12 HA LYS 12 5.775 0.802 -1.446 86 HB2 LYS 12 2HB LYS 12 7.844 1.596 -0.544 87 HB3 LYS 12 1HB LYS 12 6.892 3.048 -0.986 88 HG2 LYS 12 2HG LYS 12 6.332 3.415 1.397 89 HG3 LYS 12 1HG LYS 12 7.176 1.952 1.857 90 HD2 LYS 12 2HD LYS 12 9.218 3.074 0.657 91 HD3 LYS 12 1HD LYS 12 8.274 4.564 0.922 92 HE2 LYS 12 2HE LYS 12 8.082 3.971 3.364 93 HE3 LYS 12 1HE LYS 12 9.059 2.535 3.089 94 HZ1 LYS 12 3HZ LYS 12 9.913 5.308 2.640 95 HZ2 LYS 12 1HZ LYS 12 10.337 4.320 3.932 96 HZ3 LYS 12 2HZ LYS 12 10.847 3.935 2.376 97 H ARG 13 H ARG 13 3.718 0.094 0.535 98 HA ARG 13 HA ARG 13 5.146 -1.562 2.408 99 HB2 ARG 13 2HB ARG 13 2.553 -0.310 2.249 100 HB3 ARG 13 1HB ARG 13 2.234 -2.011 2.240 101 HG2 ARG 13 2HG ARG 13 2.261 -1.600 4.516 102 HG3 ARG 13 1HG ARG 13 3.927 -2.020 4.330 103 HD2 ARG 13 2HD ARG 13 4.409 -0.107 5.289 104 HD3 ARG 13 1HD ARG 13 3.885 0.722 3.811 105 HE ARG 13 HE ARG 13 1.553 0.200 5.153 106 HH11 ARG 13 2HH2 ARG 13 4.433 2.155 5.865 107 HH12 ARG 13 1HH2 ARG 13 3.540 3.191 7.011 108 HH21 ARG 13 2HH1 ARG 13 0.479 1.553 6.624 109 HH22 ARG 13 1HH1 ARG 13 1.388 2.865 7.423 110 H GLU 14 H GLU 14 5.602 -3.570 2.205 111 HA GLU 14 HA GLU 14 4.950 -5.239 -0.137 112 HB2 GLU 14 2HB GLU 14 6.233 -6.931 0.908 113 HB3 GLU 14 1HB GLU 14 7.091 -5.401 0.507 114 HG2 GLU 14 2HG GLU 14 6.191 -5.904 3.354 115 HG3 GLU 14 1HG GLU 14 7.648 -6.662 2.766 116 H PHE 15 H PHE 15 3.229 -6.251 -0.409 117 HA PHE 15 HA PHE 15 1.690 -7.478 1.838 118 HB2 PHE 15 1HB PHE 15 0.815 -6.739 -0.880 119 HB3 PHE 15 2HB PHE 15 -0.131 -7.325 0.316 120 HD1 PHE 15 1HD PHE 15 1.750 -4.402 -0.788 121 HD2 PHE 15 2HD PHE 15 -1.220 -5.969 1.893 122 HE1 PHE 15 1HE PHE 15 1.019 -2.103 -0.258 123 HE2 PHE 15 2HE PHE 15 -1.908 -3.658 2.476 124 HZ PHE 15 HZ PHE 15 -0.703 -1.723 1.475 125 H ARG 16 H ARG 16 0.674 -9.550 1.366 126 HA ARG 16 HA ARG 16 2.231 -11.266 -0.495 127 HB2 ARG 16 2HB ARG 16 0.861 -11.727 2.198 128 HB3 ARG 16 1HB ARG 16 1.156 -13.077 1.133 129 HG2 ARG 16 2HG ARG 16 3.578 -12.532 1.114 130 HG3 ARG 16 1HG ARG 16 3.267 -11.190 2.219 131 HD2 ARG 16 2HD ARG 16 2.216 -13.906 3.017 132 HD3 ARG 16 1HD ARG 16 3.941 -13.630 3.140 133 HE ARG 16 HE ARG 16 3.616 -12.220 4.851 134 HH11 ARG 16 2HH2 ARG 16 0.350 -12.866 3.564 135 HH12 ARG 16 1HH2 ARG 16 -0.419 -12.071 4.964 136 HH21 ARG 16 2HH1 ARG 16 2.582 -11.271 6.573 137 HH22 ARG 16 1HH1 ARG 16 0.800 -11.203 6.607 138 H SER 17 H SER 17 0.397 -9.839 -1.828 139 HA SER 17 HA SER 17 -1.697 -11.780 -2.551 140 HB2 SER 17 2HB SER 17 -2.314 -8.869 -1.805 141 HB3 SER 17 1HB SER 17 -3.459 -10.010 -2.483 142 HG SER 17 HG SER 17 -3.694 -9.894 -0.214 143 H ALA 18 H ALA 18 -2.826 -10.917 -4.661 144 HA ALA 18 HA ALA 18 -1.047 -9.045 -6.200 145 HB1 ALA 18 1HB ALA 18 -1.708 -10.186 -8.188 146 HB2 ALA 18 2HB ALA 18 -0.871 -11.261 -7.043 147 HB3 ALA 18 3HB ALA 18 -2.638 -11.360 -7.227 148 H GLN 19 H GLN 19 -4.398 -10.294 -6.578 149 HA GLN 19 HA GLN 19 -5.475 -7.964 -7.586 150 HB2 GLN 19 2HB GLN 19 -6.306 -10.517 -7.398 151 HB3 GLN 19 1HB GLN 19 -7.117 -9.947 -5.945 152 HG2 GLN 19 2HG GLN 19 -8.592 -8.613 -7.119 153 HG3 GLN 19 1HG GLN 19 -7.464 -8.337 -8.455 154 HE21 GLN 19 2HE2 GLN 19 -8.280 -9.141 -10.260 155 HE22 GLN 19 1HE2 GLN 19 -9.057 -10.738 -10.428 156 H ALA 20 H ALA 20 -5.456 -8.954 -4.109 157 HA ALA 20 HA ALA 20 -6.749 -6.765 -2.977 158 HB1 ALA 20 1HB ALA 20 -5.472 -7.118 -1.022 159 HB2 ALA 20 2HB ALA 20 -6.071 -8.648 -1.704 160 HB3 ALA 20 3HB ALA 20 -4.363 -8.193 -1.904 161 H LEU 21 H LEU 21 -3.314 -6.780 -4.240 162 HA LEU 21 HA LEU 21 -2.760 -4.136 -3.266 163 HB2 LEU 21 2HB LEU 21 -1.333 -5.913 -5.248 164 HB3 LEU 21 1HB LEU 21 -0.889 -4.237 -5.046 165 HG LEU 21 HG LEU 21 -0.944 -4.958 -2.462 166 HD11 LEU 21 1HD1 LEU 21 -0.002 -7.200 -2.241 167 HD12 LEU 21 2HD1 LEU 21 -1.648 -7.231 -2.915 168 HD13 LEU 21 3HD1 LEU 21 -0.245 -7.474 -3.982 169 HD21 LEU 21 3HD2 LEU 21 0.905 -3.894 -3.719 170 HD22 LEU 21 1HD2 LEU 21 1.504 -5.239 -2.721 171 HD23 LEU 21 2HD2 LEU 21 1.293 -5.458 -4.474 172 H GLY 22 H GLY 22 -3.627 -5.425 -6.595 173 HA2 GLY 22 2HA GLY 22 -3.743 -3.061 -8.019 174 HA3 GLY 22 1HA GLY 22 -4.841 -4.414 -8.266 175 H GLY 23 H GLY 23 -6.482 -4.538 -6.145 176 HA2 GLY 23 2HA GLY 23 -8.286 -2.322 -6.244 177 HA3 GLY 23 1HA GLY 23 -8.281 -3.585 -5.052 178 H HIS 24 H HIS 24 -5.658 -3.097 -3.880 179 HA HIS 24 HA HIS 24 -6.528 -1.193 -1.997 180 HB2 HIS 24 2HB HIS 24 -5.346 -2.974 -1.187 181 HB3 HIS 24 1HB HIS 24 -4.016 -2.757 -2.368 182 HD1 HIS 24 1HD HIS 24 -4.550 -2.454 0.989 183 HD2 HIS 24 2HD HIS 24 -2.925 0.133 -1.839 184 HE1 HIS 24 1HE HIS 24 -3.067 -0.744 2.322 185 H MET 25 H MET 25 -4.059 -1.090 -4.634 186 HA MET 25 HA MET 25 -3.121 1.548 -4.344 187 HB2 MET 25 2HB MET 25 -2.318 -0.426 -5.846 188 HB3 MET 25 1HB MET 25 -3.485 0.178 -7.005 189 HG2 MET 25 2HG MET 25 -2.370 2.345 -7.110 190 HG3 MET 25 1HG MET 25 -1.345 1.960 -5.754 191 HE1 MET 25 3HE MET 25 0.600 2.837 -7.294 192 HE2 MET 25 1HE MET 25 0.994 2.144 -8.885 193 HE3 MET 25 2HE MET 25 -0.528 3.037 -8.656 194 H ASN 26 H ASN 26 -5.963 0.351 -6.253 195 HA ASN 26 HA ASN 26 -6.811 2.922 -7.108 196 HB2 ASN 26 2HB ASN 26 -7.531 0.554 -7.959 197 HB3 ASN 26 1HB ASN 26 -8.637 0.527 -6.596 198 HD21 ASN 26 2HD2 ASN 26 -10.627 0.957 -7.228 199 HD22 ASN 26 1HD2 ASN 26 -11.086 2.216 -8.406 200 H VAL 27 H VAL 27 -7.586 1.231 -4.024 201 HA VAL 27 HA VAL 27 -9.417 3.164 -3.126 202 HB VAL 27 HB VAL 27 -8.981 0.841 -2.324 203 HG11 VAL 27 1HG1 VAL 27 -7.928 0.696 -0.125 204 HG12 VAL 27 2HG1 VAL 27 -6.730 1.065 -1.388 205 HG13 VAL 27 3HG1 VAL 27 -7.303 2.353 -0.302 206 HG21 VAL 27 3HG2 VAL 27 -10.832 2.200 -1.768 207 HG22 VAL 27 1HG2 VAL 27 -10.210 1.397 -0.307 208 HG23 VAL 27 2HG2 VAL 27 -9.866 3.120 -0.590 209 H HIS 28 H HIS 28 -5.905 3.495 -3.400 210 HA HIS 28 HA HIS 28 -5.336 5.336 -1.471 211 HB2 HIS 28 2HB HIS 28 -4.286 5.015 -4.249 212 HB3 HIS 28 1HB HIS 28 -3.628 6.186 -3.063 213 HD1 HIS 28 1HD HIS 28 -4.070 4.165 -0.672 214 HD2 HIS 28 2HD HIS 28 -1.950 3.460 -4.186 215 HE1 HIS 28 1HE HIS 28 -2.351 2.256 -0.124 216 H ARG 29 H ARG 29 -6.077 7.372 -1.004 217 HA ARG 29 HA ARG 29 -6.318 9.546 -2.908 218 HB2 ARG 29 2HB ARG 29 -8.764 7.987 -2.475 219 HB3 ARG 29 1HB ARG 29 -8.900 9.670 -1.977 220 HG2 ARG 29 2HG ARG 29 -8.220 10.453 -4.159 221 HG3 ARG 29 1HG ARG 29 -7.783 8.816 -4.673 222 HD2 ARG 29 2HD ARG 29 -9.932 8.337 -5.235 223 HD3 ARG 29 1HD ARG 29 -10.546 8.925 -3.686 224 HE ARG 29 HE ARG 29 -10.501 10.302 -6.183 225 HH11 ARG 29 2HH2 ARG 29 -10.392 10.914 -2.684 226 HH12 ARG 29 1HH2 ARG 29 -11.021 12.573 -2.865 227 HH21 ARG 29 2HH1 ARG 29 -11.317 12.417 -6.355 228 HH22 ARG 29 1HH1 ARG 29 -11.529 13.396 -4.879 229 H ARG 30 H ARG 30 -4.981 10.581 -1.606 230 HA ARG 30 HA ARG 30 -4.273 11.911 0.141 231 HB2 ARG 30 2HB ARG 30 -7.230 11.986 0.797 232 HB3 ARG 30 1HB ARG 30 -5.957 13.033 1.506 233 HG2 ARG 30 2HG ARG 30 -6.704 13.020 -1.455 234 HG3 ARG 30 1HG ARG 30 -7.327 14.171 -0.288 235 HD2 ARG 30 2HD ARG 30 -4.880 14.714 0.256 236 HD3 ARG 30 1HD ARG 30 -4.490 13.812 -1.230 237 HE ARG 30 HE ARG 30 -6.528 15.520 -1.950 238 HH11 ARG 30 2HH2 ARG 30 -3.180 15.906 -0.841 239 HH12 ARG 30 1HH2 ARG 30 -3.047 17.544 -1.534 240 HH21 ARG 30 2HH1 ARG 30 -6.315 17.624 -2.791 241 HH22 ARG 30 1HH1 ARG 30 -4.764 18.485 -2.603 242 H ASP 31 H ASP 31 -3.951 12.079 2.459 243 HA ASP 31 HA ASP 31 -3.983 9.571 3.933 244 HB2 ASP 31 2HB ASP 31 -3.212 10.807 5.786 245 HB3 ASP 31 1HB ASP 31 -2.211 10.889 4.302 246 H ARG 32 H ARG 32 -5.766 12.641 4.622 247 HA ARG 32 HA ARG 32 -7.492 13.063 6.090 248 HB2 ARG 32 2HB ARG 32 -9.563 12.439 5.105 249 HB3 ARG 32 1HB ARG 32 -8.407 12.683 3.759 250 HG2 ARG 32 2HG ARG 32 -8.228 10.307 3.386 251 HG3 ARG 32 1HG ARG 32 -9.066 9.930 4.885 252 HD2 ARG 32 2HD ARG 32 -10.964 11.386 3.808 253 HD3 ARG 32 1HD ARG 32 -10.108 10.900 2.292 254 HE ARG 32 HE ARG 32 -10.273 8.638 3.928 255 HH11 ARG 32 2HH2 ARG 32 -12.527 10.521 1.942 256 HH12 ARG 32 1HH2 ARG 32 -13.725 9.201 1.895 257 HH21 ARG 32 2HH1 ARG 32 -11.802 6.984 3.821 258 HH22 ARG 32 1HH1 ARG 32 -13.324 7.249 2.929 259 H ALA 33 H ALA 33 -5.854 11.413 7.437 260 HA ALA 33 HA ALA 33 -7.582 10.183 9.352 261 HB1 ALA 33 1HB ALA 33 -6.643 7.888 9.062 262 HB2 ALA 33 2HB ALA 33 -7.567 8.400 7.630 263 HB3 ALA 33 3HB ALA 33 -5.788 8.433 7.599 264 H ARG 34 H ARG 34 -5.870 8.796 10.837 265 HA ARG 34 HA ARG 34 -3.838 10.615 11.811 266 HB2 ARG 34 2HB ARG 34 -3.954 7.719 12.563 267 HB3 ARG 34 1HB ARG 34 -3.634 9.171 13.575 268 HG2 ARG 34 2HG ARG 34 -5.648 8.602 14.412 269 HG3 ARG 34 1HG ARG 34 -6.208 9.596 13.036 270 HD2 ARG 34 2HD ARG 34 -5.890 7.138 11.813 271 HD3 ARG 34 1HD ARG 34 -6.378 6.627 13.428 272 HE ARG 34 HE ARG 34 -8.131 8.649 12.711 273 HH11 ARG 34 2HH2 ARG 34 -7.357 5.361 11.596 274 HH12 ARG 34 1HH2 ARG 34 -8.987 5.123 10.911 275 HH21 ARG 34 2HH1 ARG 34 -10.173 8.295 11.787 276 HH22 ARG 34 1HH1 ARG 34 -10.524 6.725 11.016 277 H LEU 35 H LEU 35 -1.989 8.241 12.355 278 HA LEU 35 HA LEU 35 -0.072 7.281 11.568 279 HB2 LEU 35 2HB LEU 35 -0.879 7.879 8.749 280 HB3 LEU 35 1HB LEU 35 0.274 6.656 9.377 281 HG LEU 35 HG LEU 35 -2.722 6.522 9.933 282 HD11 LEU 35 1HD1 LEU 35 -2.845 4.925 8.109 283 HD12 LEU 35 2HD1 LEU 35 -2.361 6.532 7.517 284 HD13 LEU 35 3HD1 LEU 35 -1.145 5.244 7.690 285 HD21 LEU 35 3HD2 LEU 35 -1.270 5.235 11.448 286 HD22 LEU 35 1HD2 LEU 35 -2.246 4.190 10.389 287 HD23 LEU 35 2HD2 LEU 35 -0.519 4.445 10.042 288 H ARG 36 H ARG 36 1.768 8.292 11.913 289 HA ARG 36 HA ARG 36 2.096 11.041 11.715 290 HB2 ARG 36 2HB ARG 36 3.342 9.110 13.117 291 HB3 ARG 36 1HB ARG 36 4.444 9.063 11.761 292 HG2 ARG 36 2HG ARG 36 5.191 11.255 12.122 293 HG3 ARG 36 1HG ARG 36 3.794 11.664 13.140 294 HD2 ARG 36 2HD ARG 36 5.072 9.357 14.265 295 HD3 ARG 36 1HD ARG 36 6.322 10.589 13.937 296 HE ARG 36 HE ARG 36 4.212 11.978 15.043 297 HH11 ARG 36 2HH2 ARG 36 6.093 9.219 16.266 298 HH12 ARG 36 1HH2 ARG 36 5.975 9.787 17.953 299 HH21 ARG 36 2HH1 ARG 36 4.043 12.610 17.203 300 HH22 ARG 36 1HH1 ARG 36 4.850 11.642 18.466 301 H LEU 37 H LEU 37 3.440 8.600 9.443 302 HA LEU 37 HA LEU 37 3.569 10.753 7.354 303 HB2 LEU 37 2HB LEU 37 5.498 8.442 7.768 304 HB3 LEU 37 1HB LEU 37 5.467 9.498 6.376 305 HG LEU 37 HG LEU 37 5.532 11.116 8.770 306 HD11 LEU 37 1HD1 LEU 37 7.681 10.402 9.651 307 HD12 LEU 37 2HD1 LEU 37 6.433 9.153 9.872 308 HD13 LEU 37 3HD1 LEU 37 7.654 8.974 8.590 309 HD21 LEU 37 3HD2 LEU 37 6.263 11.801 6.510 310 HD22 LEU 37 1HD2 LEU 37 7.581 11.943 7.698 311 HD23 LEU 37 2HD2 LEU 37 7.552 10.575 6.560 312 HN1 NH2 38 3HN NH2 38 2.657 6.898 6.252 313 HN2 NH2 38 2HN NH2 38 3.358 7.197 7.807 Start of MODEL 2 1 H1 ACE 0 2H1 ACE 0 10.824 -1.953 -8.565 2 H2 ACE 0 3H1 ACE 0 10.695 -0.684 -7.323 3 H3 ACE 0 1H1 ACE 0 11.806 -2.055 -7.084 4 H TRP 1 H TRP 1 10.607 -4.249 -7.452 5 HA TRP 1 HA TRP 1 8.958 -4.725 -5.250 6 HB2 TRP 1 2HB TRP 1 6.763 -5.087 -6.619 7 HB3 TRP 1 1HB TRP 1 7.142 -3.482 -5.919 8 HD1 TRP 1 HD TRP 1 9.037 -4.279 -8.972 9 HE1 TRP 1 1HE TRP 1 8.055 -2.987 -11.092 10 HE3 TRP 1 3HE TRP 1 4.643 -2.906 -7.002 11 HZ2 TRP 1 2HZ TRP 1 5.646 -1.589 -11.639 12 HZ3 TRP 1 3HZ TRP 1 3.334 -1.206 -8.000 13 HH2 TRP 1 HH TRP 1 3.695 -0.561 -10.453 14 HA PRO 2 HA PRO 2 10.023 -8.798 -6.670 15 HB2 PRO 2 2HB PRO 2 8.613 -10.227 -4.875 16 HB3 PRO 2 1HB PRO 2 10.033 -9.307 -4.382 17 HG2 PRO 2 2HG PRO 2 7.090 -8.496 -4.163 18 HG3 PRO 2 1HG PRO 2 8.327 -8.423 -2.915 19 HD2 PRO 2 1HD PRO 2 7.749 -6.193 -4.491 20 HD3 PRO 2 2HD PRO 2 9.469 -6.538 -4.000 21 HA PRO 3 HA PRO 3 6.795 -10.177 -9.344 22 HB2 PRO 3 2HB PRO 3 7.308 -12.869 -9.547 23 HB3 PRO 3 1HB PRO 3 8.285 -11.643 -10.353 24 HG2 PRO 3 2HG PRO 3 8.820 -13.035 -7.682 25 HG3 PRO 3 1HG PRO 3 9.943 -12.771 -9.014 26 HD2 PRO 3 1HD PRO 3 9.840 -11.006 -6.840 27 HD3 PRO 3 2HD PRO 3 10.115 -10.357 -8.527 28 H ARG 4 H ARG 4 7.211 -11.984 -6.274 29 HA ARG 4 HA ARG 4 4.385 -12.841 -6.218 30 HB2 ARG 4 2HB ARG 4 5.054 -13.934 -4.126 31 HB3 ARG 4 1HB ARG 4 6.077 -14.451 -5.503 32 HG2 ARG 4 2HG ARG 4 7.984 -13.404 -4.631 33 HG3 ARG 4 1HG ARG 4 7.062 -12.214 -3.726 34 HD2 ARG 4 2HD ARG 4 6.243 -14.562 -2.581 35 HD3 ARG 4 1HD ARG 4 7.969 -14.873 -2.977 36 HE ARG 4 HE ARG 4 7.716 -12.259 -1.919 37 HH11 ARG 4 2HH2 ARG 4 7.415 -15.562 -0.639 38 HH12 ARG 4 1HH2 ARG 4 7.880 -15.051 1.005 39 HH21 ARG 4 2HH1 ARG 4 8.302 -11.670 0.179 40 HH22 ARG 4 1HH1 ARG 4 8.366 -12.917 1.454 41 H SER 5 H SER 5 2.835 -11.831 -5.200 42 HA SER 5 HA SER 5 1.649 -10.160 -4.068 43 HB2 SER 5 2HB SER 5 3.883 -10.722 -2.245 44 HB3 SER 5 1HB SER 5 3.094 -9.155 -2.067 45 HG SER 5 HG SER 5 2.123 -10.901 -0.835 46 H TYR 6 H TYR 6 1.209 -8.078 -4.047 47 HA TYR 6 HA TYR 6 3.468 -6.162 -4.774 48 HB2 TYR 6 1HB TYR 6 0.778 -6.205 -5.966 49 HB3 TYR 6 2HB TYR 6 1.818 -4.952 -6.082 50 HD1 TYR 6 1HD TYR 6 4.207 -5.447 -7.035 51 HD2 TYR 6 2HD TYR 6 0.733 -7.906 -7.596 52 HE1 TYR 6 1HE TYR 6 5.164 -6.298 -9.139 53 HE2 TYR 6 2HE TYR 6 1.677 -8.769 -9.704 54 HH TYR 6 HH TYR 6 4.505 -8.687 -10.929 55 H THR 7 H THR 7 3.546 -4.197 -4.138 56 HA THR 7 HA THR 7 2.420 -3.615 -1.517 57 HB THR 7 HB THR 7 3.791 -1.541 -1.731 58 HG1 THR 7 1HG THR 7 5.220 -1.461 -3.590 59 HG21 THR 7 3HG2 THR 7 5.291 -4.077 -2.435 60 HG22 THR 7 1HG2 THR 7 5.969 -2.599 -1.711 61 HG23 THR 7 2HG2 THR 7 4.801 -3.582 -0.797 62 H CYS 8 H CYS 8 1.284 -1.532 -1.084 63 HA CYS 8 HA CYS 8 -0.627 -0.950 -3.219 64 HB2 CYS 8 2HB CYS 8 -1.025 -1.536 -0.572 65 HB3 CYS 8 1HB CYS 8 -1.134 0.235 -0.596 66 H SER 9 H SER 9 2.340 0.143 -2.350 67 HA SER 9 HA SER 9 3.614 2.054 -2.213 68 HB2 SER 9 2HB SER 9 3.344 3.828 -3.372 69 HB3 SER 9 1HB SER 9 2.529 2.547 -4.325 70 HG SER 9 HG SER 9 0.680 3.599 -4.192 71 H PHE 10 H PHE 10 0.296 3.152 -1.408 72 HA PHE 10 HA PHE 10 1.010 4.912 0.592 73 HB2 PHE 10 1HB PHE 10 -1.255 3.842 -0.586 74 HB3 PHE 10 2HB PHE 10 -1.500 3.678 1.020 75 HD1 PHE 10 2HD PHE 10 -1.650 5.672 2.534 76 HD2 PHE 10 1HD PHE 10 -1.702 5.778 -1.755 77 HE1 PHE 10 2HE PHE 10 -2.872 7.831 2.602 78 HE2 PHE 10 1HE PHE 10 -2.930 7.927 -1.693 79 HZ PHE 10 HZ PHE 10 -3.501 8.967 0.487 80 H CYS 11 H CYS 11 -0.150 1.406 1.184 81 HA CYS 11 HA CYS 11 0.893 1.841 3.888 82 HB2 CYS 11 2HB CYS 11 -0.342 -0.188 4.484 83 HB3 CYS 11 1HB CYS 11 -1.399 1.061 3.799 84 H LYS 12 H LYS 12 2.844 1.329 1.641 85 HA LYS 12 HA LYS 12 3.428 -0.581 0.019 86 HB2 LYS 12 2HB LYS 12 5.651 -0.515 0.883 87 HB3 LYS 12 1HB LYS 12 4.918 1.050 1.368 88 HG2 LYS 12 2HG LYS 12 4.500 -0.045 3.669 89 HG3 LYS 12 1HG LYS 12 5.547 -1.344 3.148 90 HD2 LYS 12 2HD LYS 12 7.133 0.790 2.538 91 HD3 LYS 12 1HD LYS 12 6.226 1.438 3.902 92 HE2 LYS 12 2HE LYS 12 8.005 0.396 4.979 93 HE3 LYS 12 1HE LYS 12 6.794 -0.893 5.024 94 HZ1 LYS 12 3HZ LYS 12 8.921 -0.594 3.005 95 HZ2 LYS 12 1HZ LYS 12 8.905 -1.689 4.282 96 HZ3 LYS 12 2HZ LYS 12 7.770 -1.819 3.048 97 H ARG 13 H ARG 13 1.377 -1.788 1.861 98 HA ARG 13 HA ARG 13 2.509 -4.204 2.781 99 HB2 ARG 13 2HB ARG 13 0.215 -2.876 3.387 100 HB3 ARG 13 1HB ARG 13 -0.462 -3.900 2.168 101 HG2 ARG 13 2HG ARG 13 0.689 -5.829 3.477 102 HG3 ARG 13 1HG ARG 13 0.727 -4.626 4.791 103 HD2 ARG 13 2HD ARG 13 -1.777 -4.201 4.032 104 HD3 ARG 13 1HD ARG 13 -1.626 -5.864 3.383 105 HE ARG 13 HE ARG 13 -2.163 -5.133 6.005 106 HH11 ARG 13 2HH2 ARG 13 -0.101 -7.563 4.405 107 HH12 ARG 13 1HH2 ARG 13 -0.125 -8.614 5.847 108 HH21 ARG 13 2HH1 ARG 13 -2.161 -6.495 7.752 109 HH22 ARG 13 1HH1 ARG 13 -1.255 -8.030 7.677 110 H GLU 14 H GLU 14 2.766 -6.065 1.890 111 HA GLU 14 HA GLU 14 2.436 -6.564 -0.966 112 HB2 GLU 14 2HB GLU 14 3.581 -8.112 1.369 113 HB3 GLU 14 1HB GLU 14 3.494 -8.747 -0.273 114 HG2 GLU 14 2HG GLU 14 4.975 -7.069 -1.117 115 HG3 GLU 14 1HG GLU 14 4.795 -6.063 0.319 116 H PHE 15 H PHE 15 0.468 -6.875 -1.698 117 HA PHE 15 HA PHE 15 -1.306 -8.900 -0.409 118 HB2 PHE 15 1HB PHE 15 -1.855 -6.950 -2.553 119 HB3 PHE 15 2HB PHE 15 -2.941 -7.960 -1.871 120 HD1 PHE 15 1HD PHE 15 -3.837 -7.629 0.379 121 HD2 PHE 15 2HD PHE 15 -1.089 -4.892 -1.480 122 HE1 PHE 15 1HE PHE 15 -4.327 -5.941 2.131 123 HE2 PHE 15 2HE PHE 15 -1.623 -3.193 0.241 124 HZ PHE 15 HZ PHE 15 -3.103 -3.777 2.120 125 H ARG 16 H ARG 16 -1.550 -10.833 -1.235 126 HA ARG 16 HA ARG 16 -0.504 -11.579 -3.824 127 HB2 ARG 16 2HB ARG 16 -0.794 -12.895 -1.444 128 HB3 ARG 16 1HB ARG 16 -2.315 -13.377 -2.190 129 HG2 ARG 16 2HG ARG 16 -0.735 -13.987 -4.282 130 HG3 ARG 16 1HG ARG 16 0.507 -14.049 -3.072 131 HD2 ARG 16 2HD ARG 16 -2.049 -15.627 -3.108 132 HD3 ARG 16 1HD ARG 16 -0.378 -16.200 -3.416 133 HE ARG 16 HE ARG 16 -1.714 -15.953 -0.927 134 HH11 ARG 16 2HH2 ARG 16 1.584 -15.699 -2.254 135 HH12 ARG 16 1HH2 ARG 16 2.317 -16.116 -0.682 136 HH21 ARG 16 2HH1 ARG 16 -0.727 -16.483 1.007 137 HH22 ARG 16 1HH1 ARG 16 1.054 -16.545 1.100 138 H SER 17 H SER 17 -2.213 -9.595 -4.345 139 HA SER 17 HA SER 17 -4.582 -10.726 -5.718 140 HB2 SER 17 2HB SER 17 -4.729 -8.938 -3.319 141 HB3 SER 17 1HB SER 17 -5.940 -8.858 -4.626 142 HG SER 17 HG SER 17 -5.154 -11.372 -3.441 143 H ALA 18 H ALA 18 -5.596 -9.310 -7.131 144 HA ALA 18 HA ALA 18 -3.960 -6.960 -8.018 145 HB1 ALA 18 1HB ALA 18 -4.780 -7.397 -10.230 146 HB2 ALA 18 2HB ALA 18 -3.860 -8.772 -9.574 147 HB3 ALA 18 3HB ALA 18 -5.637 -8.842 -9.644 148 H GLN 19 H GLN 19 -7.368 -8.011 -8.695 149 HA GLN 19 HA GLN 19 -8.589 -5.512 -8.566 150 HB2 GLN 19 2HB GLN 19 -10.661 -6.721 -8.118 151 HB3 GLN 19 1HB GLN 19 -9.700 -7.478 -9.436 152 HG2 GLN 19 2HG GLN 19 -9.808 -8.606 -6.590 153 HG3 GLN 19 1HG GLN 19 -10.854 -9.144 -7.862 154 HE21 GLN 19 2HE2 GLN 19 -8.527 -10.282 -6.203 155 HE22 GLN 19 1HE2 GLN 19 -7.541 -11.092 -7.449 156 H ALA 20 H ALA 20 -8.326 -7.722 -5.784 157 HA ALA 20 HA ALA 20 -9.419 -6.016 -3.797 158 HB1 ALA 20 1HB ALA 20 -8.351 -7.463 -2.250 159 HB2 ALA 20 2HB ALA 20 -9.167 -8.384 -3.536 160 HB3 ALA 20 3HB ALA 20 -7.396 -8.207 -3.555 161 H LEU 21 H LEU 21 -6.228 -5.809 -5.342 162 HA LEU 21 HA LEU 21 -5.010 -4.308 -3.121 163 HB2 LEU 21 2HB LEU 21 -3.933 -6.082 -4.645 164 HB3 LEU 21 1HB LEU 21 -3.922 -4.776 -5.879 165 HG LEU 21 HG LEU 21 -2.568 -4.414 -3.161 166 HD11 LEU 21 1HD1 LEU 21 -0.532 -5.105 -4.335 167 HD12 LEU 21 2HD1 LEU 21 -1.707 -6.441 -4.340 168 HD13 LEU 21 3HD1 LEU 21 -1.471 -5.459 -5.805 169 HD21 LEU 21 3HD2 LEU 21 -2.995 -2.376 -4.439 170 HD22 LEU 21 1HD2 LEU 21 -1.268 -2.780 -4.294 171 HD23 LEU 21 2HD2 LEU 21 -2.128 -3.084 -5.822 172 H GLY 22 H GLY 22 -5.809 -3.741 -6.671 173 HA2 GLY 22 2HA GLY 22 -5.385 -0.974 -6.778 174 HA3 GLY 22 1HA GLY 22 -6.538 -1.848 -7.759 175 H GLY 23 H GLY 23 -8.521 -2.689 -6.035 176 HA2 GLY 23 2HA GLY 23 -10.051 -0.416 -5.298 177 HA3 GLY 23 1HA GLY 23 -10.302 -2.038 -4.724 178 H HIS 24 H HIS 24 -7.766 -2.387 -3.324 179 HA HIS 24 HA HIS 24 -8.585 -1.294 -0.862 180 HB2 HIS 24 2HB HIS 24 -7.655 -3.368 -0.778 181 HB3 HIS 24 1HB HIS 24 -6.237 -2.887 -1.761 182 HD1 HIS 24 1HD HIS 24 -6.944 -3.831 1.441 183 HD2 HIS 24 2HD HIS 24 -4.867 -0.586 -0.133 184 HE1 HIS 24 1HE HIS 24 -5.367 -2.969 3.357 185 H MET 25 H MET 25 -5.915 -0.503 -3.132 186 HA MET 25 HA MET 25 -4.717 1.710 -1.925 187 HB2 MET 25 2HB MET 25 -4.527 0.287 -4.248 188 HB3 MET 25 1HB MET 25 -5.228 1.831 -4.826 189 HG2 MET 25 2HG MET 25 -2.753 1.637 -3.112 190 HG3 MET 25 1HG MET 25 -2.737 1.680 -4.909 191 HE1 MET 25 3HE MET 25 -2.469 3.644 -6.213 192 HE2 MET 25 1HE MET 25 -1.896 5.137 -5.433 193 HE3 MET 25 2HE MET 25 -1.119 3.581 -5.055 194 H ASN 26 H ASN 26 -7.629 1.678 -4.062 195 HA ASN 26 HA ASN 26 -8.123 4.470 -3.932 196 HB2 ASN 26 2HB ASN 26 -9.085 2.630 -5.566 197 HB3 ASN 26 1HB ASN 26 -10.260 2.311 -4.308 198 HD21 ASN 26 2HD2 ASN 26 -9.199 4.466 -6.804 199 HD22 ASN 26 1HD2 ASN 26 -10.582 5.589 -6.709 200 H VAL 27 H VAL 27 -9.332 1.824 -1.794 201 HA VAL 27 HA VAL 27 -10.967 3.424 -0.198 202 HB VAL 27 HB VAL 27 -10.806 0.937 -0.447 203 HG11 VAL 27 1HG1 VAL 27 -9.953 -0.231 1.522 204 HG12 VAL 27 2HG1 VAL 27 -8.627 0.490 0.578 205 HG13 VAL 27 3HG1 VAL 27 -9.170 1.265 2.085 206 HG21 VAL 27 3HG2 VAL 27 -12.572 2.136 0.559 207 HG22 VAL 27 1HG2 VAL 27 -12.141 0.734 1.567 208 HG23 VAL 27 2HG2 VAL 27 -11.631 2.369 2.051 209 H HIS 28 H HIS 28 -7.421 3.420 -0.181 210 HA HIS 28 HA HIS 28 -6.831 4.273 2.308 211 HB2 HIS 28 2HB HIS 28 -5.693 5.082 -0.332 212 HB3 HIS 28 1HB HIS 28 -5.018 5.609 1.241 213 HD1 HIS 28 1HD HIS 28 -5.551 2.880 2.642 214 HD2 HIS 28 2HD HIS 28 -3.558 3.422 -0.974 215 HE1 HIS 28 1HE HIS 28 -3.988 0.792 2.344 216 H ARG 29 H ARG 29 -6.918 6.187 3.490 217 HA ARG 29 HA ARG 29 -7.466 8.845 2.443 218 HB2 ARG 29 2HB ARG 29 -9.823 7.263 3.080 219 HB3 ARG 29 1HB ARG 29 -9.635 8.587 4.208 220 HG2 ARG 29 2HG ARG 29 -9.291 10.112 2.205 221 HG3 ARG 29 1HG ARG 29 -9.792 8.739 1.196 222 HD2 ARG 29 2HD ARG 29 -11.878 8.596 2.761 223 HD3 ARG 29 1HD ARG 29 -11.420 10.204 3.315 224 HE ARG 29 HE ARG 29 -12.511 9.440 0.764 225 HH11 ARG 29 2HH2 ARG 29 -10.641 12.064 2.290 226 HH12 ARG 29 1HH2 ARG 29 -11.224 13.258 1.101 227 HH21 ARG 29 2HH1 ARG 29 -13.204 10.985 -0.684 228 HH22 ARG 29 1HH1 ARG 29 -12.627 12.666 -0.531 229 H ARG 30 H ARG 30 -5.664 9.451 3.544 230 HA ARG 30 HA ARG 30 -6.118 9.903 6.449 231 HB2 ARG 30 2HB ARG 30 -3.814 8.376 5.311 232 HB3 ARG 30 1HB ARG 30 -3.417 9.654 6.437 233 HG2 ARG 30 2HG ARG 30 -3.732 7.827 7.889 234 HG3 ARG 30 1HG ARG 30 -5.317 8.523 7.950 235 HD2 ARG 30 2HD ARG 30 -5.526 6.799 5.790 236 HD3 ARG 30 1HD ARG 30 -4.458 5.949 6.911 237 HE ARG 30 HE ARG 30 -7.238 6.618 7.254 238 HH11 ARG 30 2HH2 ARG 30 -4.329 5.938 9.193 239 HH12 ARG 30 1HH2 ARG 30 -5.296 5.330 10.564 240 HH21 ARG 30 2HH1 ARG 30 -8.395 5.799 9.010 241 HH22 ARG 30 1HH1 ARG 30 -7.516 5.256 10.464 242 H ASP 31 H ASP 31 -5.522 11.654 7.290 243 HA ASP 31 HA ASP 31 -4.564 13.872 5.573 244 HB2 ASP 31 2HB ASP 31 -6.188 13.645 8.059 245 HB3 ASP 31 1HB ASP 31 -5.028 14.971 8.027 246 H ARG 32 H ARG 32 -2.957 15.361 6.813 247 HA ARG 32 HA ARG 32 -0.704 15.608 7.338 248 HB2 ARG 32 2HB ARG 32 -0.162 15.285 9.551 249 HB3 ARG 32 1HB ARG 32 -1.935 15.607 9.566 250 HG2 ARG 32 2HG ARG 32 -0.961 12.793 9.649 251 HG3 ARG 32 1HG ARG 32 -0.851 13.812 11.120 252 HD2 ARG 32 2HD ARG 32 -3.477 13.585 9.645 253 HD3 ARG 32 1HD ARG 32 -2.970 12.298 10.739 254 HE ARG 32 HE ARG 32 -2.579 14.577 12.183 255 HH11 ARG 32 2HH2 ARG 32 -5.427 13.504 10.358 256 HH12 ARG 32 1HH2 ARG 32 -6.555 14.070 11.620 257 HH21 ARG 32 2HH1 ARG 32 -4.047 15.324 13.725 258 HH22 ARG 32 1HH1 ARG 32 -5.795 15.075 13.469 259 H ALA 33 H ALA 33 1.021 13.825 8.769 260 HA ALA 33 HA ALA 33 2.661 12.378 8.333 261 HB1 ALA 33 1HB ALA 33 2.068 10.193 7.451 262 HB2 ALA 33 2HB ALA 33 0.961 10.766 8.721 263 HB3 ALA 33 3HB ALA 33 0.459 10.817 7.014 264 H ARG 34 H ARG 34 4.371 12.054 7.066 265 HA ARG 34 HA ARG 34 4.205 12.230 4.149 266 HB2 ARG 34 2HB ARG 34 5.156 14.472 5.869 267 HB3 ARG 34 1HB ARG 34 6.251 13.993 4.557 268 HG2 ARG 34 2HG ARG 34 3.364 14.211 3.785 269 HG3 ARG 34 1HG ARG 34 4.143 15.728 4.205 270 HD2 ARG 34 2HD ARG 34 5.522 13.817 2.358 271 HD3 ARG 34 1HD ARG 34 4.188 14.866 1.772 272 HE ARG 34 HE ARG 34 5.887 16.467 3.302 273 HH11 ARG 34 2HH2 ARG 34 6.608 14.512 0.434 274 HH12 ARG 34 1HH2 ARG 34 7.672 15.770 -0.251 275 HH21 ARG 34 2HH1 ARG 34 7.286 17.986 2.434 276 HH22 ARG 34 1HH1 ARG 34 8.049 17.676 0.851 277 H LEU 35 H LEU 35 4.725 10.256 4.020 278 HA LEU 35 HA LEU 35 6.068 8.386 3.750 279 HB2 LEU 35 2HB LEU 35 8.256 10.372 4.078 280 HB3 LEU 35 1HB LEU 35 8.473 8.620 3.747 281 HG LEU 35 HG LEU 35 6.979 9.051 1.686 282 HD11 LEU 35 1HD1 LEU 35 7.082 11.264 0.706 283 HD12 LEU 35 2HD1 LEU 35 6.148 11.254 2.221 284 HD13 LEU 35 3HD1 LEU 35 7.804 11.905 2.202 285 HD21 LEU 35 3HD2 LEU 35 9.408 8.547 1.621 286 HD22 LEU 35 1HD2 LEU 35 8.979 9.758 0.390 287 HD23 LEU 35 2HD2 LEU 35 9.773 10.267 1.899 288 H ARG 36 H ARG 36 6.706 6.668 4.922 289 HA ARG 36 HA ARG 36 6.894 7.006 7.861 290 HB2 ARG 36 2HB ARG 36 6.029 4.926 6.008 291 HB3 ARG 36 1HB ARG 36 7.155 4.340 7.273 292 HG2 ARG 36 2HG ARG 36 5.669 5.696 8.949 293 HG3 ARG 36 1HG ARG 36 4.478 5.782 7.659 294 HD2 ARG 36 2HD ARG 36 4.024 3.514 7.727 295 HD3 ARG 36 1HD ARG 36 5.622 3.100 8.385 296 HE ARG 36 HE ARG 36 3.260 3.779 9.847 297 HH11 ARG 36 2HH2 ARG 36 6.808 3.965 10.089 298 HH12 ARG 36 1HH2 ARG 36 6.759 4.122 11.865 299 HH21 ARG 36 2HH1 ARG 36 3.274 3.946 12.111 300 HH22 ARG 36 1HH1 ARG 36 4.830 4.110 12.968 301 H LEU 37 H LEU 37 8.583 7.704 8.635 302 HA LEU 37 HA LEU 37 10.979 6.015 8.460 303 HB2 LEU 37 2HB LEU 37 12.510 7.637 7.897 304 HB3 LEU 37 1HB LEU 37 11.199 7.668 6.661 305 HG LEU 37 HG LEU 37 11.434 9.759 8.876 306 HD11 LEU 37 1HD1 LEU 37 12.462 11.151 7.170 307 HD12 LEU 37 2HD1 LEU 37 13.470 9.718 7.485 308 HD13 LEU 37 3HD1 LEU 37 12.459 9.791 6.022 309 HD21 LEU 37 3HD2 LEU 37 9.213 9.550 7.860 310 HD22 LEU 37 1HD2 LEU 37 10.035 11.074 7.447 311 HD23 LEU 37 2HD2 LEU 37 9.946 9.758 6.252 312 HN1 NH2 38 3HN NH2 38 9.654 6.388 8.781 313 HN2 NH2 38 2HN NH2 38 11.354 6.059 8.726 Start of MODEL 3 1 H1 ACE 0 2H1 ACE 0 6.125 -12.537 -14.044 2 H2 ACE 0 3H1 ACE 0 7.180 -13.900 -13.602 3 H3 ACE 0 1H1 ACE 0 5.428 -14.150 -13.776 4 H TRP 1 H TRP 1 4.398 -11.990 -12.517 5 HA TRP 1 HA TRP 1 5.383 -11.183 -10.028 6 HB2 TRP 1 2HB TRP 1 3.210 -10.761 -9.369 7 HB3 TRP 1 1HB TRP 1 3.100 -10.719 -11.157 8 HD1 TRP 1 HD TRP 1 2.370 -13.273 -12.131 9 HE1 TRP 1 1HE TRP 1 0.407 -14.867 -11.278 10 HE3 TRP 1 3HE TRP 1 2.037 -11.552 -7.442 11 HZ2 TRP 1 2HZ TRP 1 -0.991 -15.178 -8.827 12 HZ3 TRP 1 3HZ TRP 1 0.145 -12.015 -6.098 13 HH2 TRP 1 HH TRP 1 -1.401 -13.979 -6.669 14 HA PRO 2 HA PRO 2 6.234 -15.329 -8.348 15 HB2 PRO 2 2HB PRO 2 8.144 -14.494 -6.613 16 HB3 PRO 2 1HB PRO 2 8.502 -14.756 -8.319 17 HG2 PRO 2 2HG PRO 2 7.867 -12.119 -6.906 18 HG3 PRO 2 1HG PRO 2 9.176 -12.459 -8.034 19 HD2 PRO 2 1HD PRO 2 6.765 -11.328 -8.907 20 HD3 PRO 2 2HD PRO 2 7.643 -12.537 -9.958 21 HA PRO 3 HA PRO 3 3.676 -14.762 -4.701 22 HB2 PRO 3 2HB PRO 3 3.808 -17.229 -3.656 23 HB3 PRO 3 1HB PRO 3 2.943 -16.921 -5.161 24 HG2 PRO 3 2HG PRO 3 5.785 -18.001 -4.801 25 HG3 PRO 3 1HG PRO 3 4.508 -18.633 -5.838 26 HD2 PRO 3 1HD PRO 3 6.465 -16.850 -6.805 27 HD3 PRO 3 2HD PRO 3 4.755 -16.801 -7.447 28 H ARG 4 H ARG 4 5.376 -13.180 -4.114 29 HA ARG 4 HA ARG 4 6.637 -13.857 -1.555 30 HB2 ARG 4 2HB ARG 4 8.014 -12.915 -4.074 31 HB3 ARG 4 1HB ARG 4 8.611 -12.378 -2.473 32 HG2 ARG 4 2HG ARG 4 8.234 -15.237 -2.453 33 HG3 ARG 4 1HG ARG 4 9.228 -14.780 -3.851 34 HD2 ARG 4 2HD ARG 4 10.611 -13.343 -2.254 35 HD3 ARG 4 1HD ARG 4 9.727 -14.116 -0.922 36 HE ARG 4 HE ARG 4 10.627 -16.177 -2.536 37 HH11 ARG 4 2HH2 ARG 4 12.078 -13.783 -0.350 38 HH12 ARG 4 1HH2 ARG 4 13.572 -14.740 -0.160 39 HH21 ARG 4 2HH1 ARG 4 12.548 -17.347 -2.262 40 HH22 ARG 4 1HH1 ARG 4 13.828 -16.689 -1.205 41 H SER 5 H SER 5 7.769 -11.558 -0.834 42 HA SER 5 HA SER 5 5.728 -9.585 -0.397 43 HB2 SER 5 2HB SER 5 7.556 -8.242 0.480 44 HB3 SER 5 1HB SER 5 7.534 -9.864 1.171 45 HG SER 5 HG SER 5 9.644 -8.867 0.334 46 H TYR 6 H TYR 6 5.424 -7.663 -1.096 47 HA TYR 6 HA TYR 6 6.728 -6.742 -3.642 48 HB2 TYR 6 1HB TYR 6 3.957 -7.483 -3.222 49 HB3 TYR 6 2HB TYR 6 4.150 -6.029 -3.939 50 HD1 TYR 6 1HD TYR 6 5.317 -5.751 -6.086 51 HD2 TYR 6 2HD TYR 6 4.520 -9.594 -4.332 52 HE1 TYR 6 1HE TYR 6 5.768 -6.832 -8.263 53 HE2 TYR 6 2HE TYR 6 4.884 -10.676 -6.517 54 HH TYR 6 HH TYR 6 6.111 -10.187 -8.824 55 H THR 7 H THR 7 6.621 -4.623 -4.194 56 HA THR 7 HA THR 7 6.467 -2.743 -1.925 57 HB THR 7 HB THR 7 7.773 -2.282 -4.664 58 HG1 THR 7 1HG THR 7 9.751 -3.053 -3.435 59 HG21 THR 7 3HG2 THR 7 8.458 -1.314 -1.877 60 HG22 THR 7 1HG2 THR 7 9.290 -0.884 -3.391 61 HG23 THR 7 2HG2 THR 7 7.605 -0.373 -3.125 62 H CYS 8 H CYS 8 5.535 -0.525 -2.341 63 HA CYS 8 HA CYS 8 3.302 -0.699 -4.223 64 HB2 CYS 8 2HB CYS 8 3.368 0.036 -1.582 65 HB3 CYS 8 1HB CYS 8 3.369 1.601 -2.420 66 H SER 9 H SER 9 6.460 0.371 -4.153 67 HA SER 9 HA SER 9 7.846 1.856 -5.206 68 HB2 SER 9 2HB SER 9 7.509 2.890 -7.060 69 HB3 SER 9 1HB SER 9 6.469 1.434 -7.168 70 HG SER 9 HG SER 9 4.759 2.672 -7.420 71 H PHE 10 H PHE 10 4.761 3.556 -4.650 72 HA PHE 10 HA PHE 10 5.871 5.959 -3.902 73 HB2 PHE 10 1HB PHE 10 3.438 4.766 -4.312 74 HB3 PHE 10 2HB PHE 10 3.305 5.284 -2.769 75 HD1 PHE 10 1HD PHE 10 3.349 7.733 -2.200 76 HD2 PHE 10 2HD PHE 10 3.027 6.074 -6.143 77 HE1 PHE 10 1HE PHE 10 2.195 9.791 -2.975 78 HE2 PHE 10 2HE PHE 10 1.851 8.111 -6.913 79 HZ PHE 10 HZ PHE 10 1.438 9.977 -5.331 80 H CYS 11 H CYS 11 4.523 3.432 -1.484 81 HA CYS 11 HA CYS 11 5.872 4.981 0.552 82 HB2 CYS 11 2HB CYS 11 4.922 3.343 2.102 83 HB3 CYS 11 1HB CYS 11 3.687 4.064 1.056 84 H LYS 12 H LYS 12 7.307 3.194 -1.800 85 HA LYS 12 HA LYS 12 8.466 1.025 -1.862 86 HB2 LYS 12 2HB LYS 12 10.721 1.683 -1.085 87 HB3 LYS 12 1HB LYS 12 9.952 2.875 -2.185 88 HG2 LYS 12 2HG LYS 12 9.624 4.434 -0.381 89 HG3 LYS 12 1HG LYS 12 10.015 3.235 0.839 90 HD2 LYS 12 2HD LYS 12 12.118 3.803 -1.218 91 HD3 LYS 12 1HD LYS 12 11.791 5.040 -0.004 92 HE2 LYS 12 2HE LYS 12 12.322 3.548 1.803 93 HE3 LYS 12 1HE LYS 12 12.289 2.134 0.749 94 HZ1 LYS 12 3HZ LYS 12 14.209 4.356 0.591 95 HZ2 LYS 12 1HZ LYS 12 14.497 2.825 1.225 96 HZ3 LYS 12 2HZ LYS 12 14.177 3.007 -0.415 97 H ARG 13 H ARG 13 6.698 0.884 0.500 98 HA ARG 13 HA ARG 13 8.292 -0.874 2.218 99 HB2 ARG 13 2HB ARG 13 5.563 0.427 2.334 100 HB3 ARG 13 1HB ARG 13 5.909 -0.990 3.338 101 HG2 ARG 13 2HG ARG 13 7.563 0.095 4.552 102 HG3 ARG 13 1HG ARG 13 7.847 1.312 3.264 103 HD2 ARG 13 2HD ARG 13 6.859 2.514 4.970 104 HD3 ARG 13 1HD ARG 13 5.503 2.160 3.840 105 HE ARG 13 HE ARG 13 4.420 1.208 5.528 106 HH11 ARG 13 2HH2 ARG 13 7.831 0.897 6.507 107 HH12 ARG 13 1HH2 ARG 13 7.377 0.412 8.163 108 HH21 ARG 13 2HH1 ARG 13 3.932 0.610 7.640 109 HH22 ARG 13 1HH1 ARG 13 5.259 0.255 8.778 110 H GLU 14 H GLU 14 8.483 -2.775 2.159 111 HA GLU 14 HA GLU 14 7.240 -4.644 0.355 112 HB2 GLU 14 2HB GLU 14 8.501 -6.339 1.664 113 HB3 GLU 14 1HB GLU 14 9.521 -5.049 1.131 114 HG2 GLU 14 2HG GLU 14 9.865 -4.241 3.243 115 HG3 GLU 14 1HG GLU 14 8.319 -4.837 3.862 116 H PHE 15 H PHE 15 5.342 -5.389 0.404 117 HA PHE 15 HA PHE 15 3.975 -6.049 2.971 118 HB2 PHE 15 1HB PHE 15 2.847 -5.552 0.285 119 HB3 PHE 15 2HB PHE 15 1.993 -5.842 1.646 120 HD1 PHE 15 1HD PHE 15 4.090 -3.394 -0.048 121 HD2 PHE 15 2HD PHE 15 1.291 -4.138 3.126 122 HE1 PHE 15 1HE PHE 15 3.775 -0.970 0.233 123 HE2 PHE 15 2HE PHE 15 1.016 -1.695 3.446 124 HZ PHE 15 HZ PHE 15 2.329 -0.108 2.049 125 H ARG 16 H ARG 16 2.429 -7.921 2.723 126 HA ARG 16 HA ARG 16 3.670 -10.137 1.189 127 HB2 ARG 16 2HB ARG 16 2.629 -11.565 3.082 128 HB3 ARG 16 1HB ARG 16 3.796 -10.440 3.693 129 HG2 ARG 16 2HG ARG 16 2.071 -8.936 4.431 130 HG3 ARG 16 1HG ARG 16 0.822 -9.950 3.672 131 HD2 ARG 16 2HD ARG 16 0.892 -11.491 5.342 132 HD3 ARG 16 1HD ARG 16 2.667 -11.444 5.432 133 HE ARG 16 HE ARG 16 1.558 -9.017 6.432 134 HH11 ARG 16 2HH2 ARG 16 1.889 -12.416 7.384 135 HH12 ARG 16 1HH2 ARG 16 1.926 -12.018 9.124 136 HH21 ARG 16 2HH1 ARG 16 1.642 -8.556 8.659 137 HH22 ARG 16 1HH1 ARG 16 1.789 -9.900 9.821 138 H SER 17 H SER 17 1.881 -8.546 -0.257 139 HA SER 17 HA SER 17 -0.443 -10.305 -0.644 140 HB2 SER 17 2HB SER 17 -0.793 -7.332 -0.005 141 HB3 SER 17 1HB SER 17 -2.063 -8.440 -0.480 142 HG SER 17 HG SER 17 -2.031 -8.161 1.789 143 H ALA 18 H ALA 18 -1.741 -9.446 -2.587 144 HA ALA 18 HA ALA 18 -0.055 -7.894 -4.540 145 HB1 ALA 18 1HB ALA 18 -1.102 -9.124 -6.291 146 HB2 ALA 18 2HB ALA 18 -0.200 -10.187 -5.182 147 HB3 ALA 18 3HB ALA 18 -1.977 -10.117 -5.100 148 H GLN 19 H GLN 19 -3.546 -8.815 -4.349 149 HA GLN 19 HA GLN 19 -4.536 -6.479 -5.486 150 HB2 GLN 19 2HB GLN 19 -5.662 -8.794 -4.893 151 HB3 GLN 19 1HB GLN 19 -6.087 -7.982 -3.374 152 HG2 GLN 19 2HG GLN 19 -6.810 -6.042 -5.239 153 HG3 GLN 19 1HG GLN 19 -7.163 -7.497 -6.130 154 HE21 GLN 19 2HE2 GLN 19 -9.303 -7.428 -6.139 155 HE22 GLN 19 1HE2 GLN 19 -10.304 -7.505 -4.664 156 H ALA 20 H ALA 20 -4.178 -7.111 -1.939 157 HA ALA 20 HA ALA 20 -5.002 -4.690 -0.891 158 HB1 ALA 20 1HB ALA 20 -3.496 -5.051 0.909 159 HB2 ALA 20 2HB ALA 20 -4.343 -6.550 0.456 160 HB3 ALA 20 3HB ALA 20 -2.644 -6.309 -0.018 161 H LEU 21 H LEU 21 -1.884 -5.239 -2.653 162 HA LEU 21 HA LEU 21 -0.845 -2.628 -1.959 163 HB2 LEU 21 2HB LEU 21 0.135 -4.821 -3.794 164 HB3 LEU 21 1HB LEU 21 0.827 -3.215 -3.854 165 HG LEU 21 HG LEU 21 0.989 -3.516 -1.249 166 HD11 LEU 21 1HD1 LEU 21 1.435 -5.835 -0.624 167 HD12 LEU 21 2HD1 LEU 21 -0.251 -5.589 -1.132 168 HD13 LEU 21 3HD1 LEU 21 0.905 -6.370 -2.235 169 HD21 LEU 21 3HD2 LEU 21 2.845 -3.195 -2.858 170 HD22 LEU 21 1HD2 LEU 21 3.262 -4.440 -1.656 171 HD23 LEU 21 2HD2 LEU 21 2.765 -4.917 -3.297 172 H GLY 22 H GLY 22 -2.214 -4.137 -5.019 173 HA2 GLY 22 2HA GLY 22 -2.173 -1.946 -6.693 174 HA3 GLY 22 1HA GLY 22 -3.477 -3.134 -6.651 175 H GLY 23 H GLY 23 -4.822 -2.784 -4.355 176 HA2 GLY 23 2HA GLY 23 -6.285 -0.325 -4.485 177 HA3 GLY 23 1HA GLY 23 -6.306 -1.458 -3.170 178 H HIS 24 H HIS 24 -3.507 -1.286 -2.365 179 HA HIS 24 HA HIS 24 -3.849 0.908 -0.634 180 HB2 HIS 24 2HB HIS 24 -2.849 -0.945 0.256 181 HB3 HIS 24 1HB HIS 24 -1.666 -1.075 -1.084 182 HD1 HIS 24 1HD HIS 24 -1.672 -0.380 2.242 183 HD2 HIS 24 2HD HIS 24 -0.126 1.672 -1.032 184 HE1 HIS 24 1HE HIS 24 0.205 1.195 3.183 185 H MET 25 H MET 25 -1.752 0.363 -3.534 186 HA MET 25 HA MET 25 -0.398 2.821 -3.685 187 HB2 MET 25 2HB MET 25 -0.534 0.488 -5.171 188 HB3 MET 25 1HB MET 25 -1.287 1.655 -6.242 189 HG2 MET 25 2HG MET 25 1.215 2.456 -4.839 190 HG3 MET 25 1HG MET 25 1.300 1.277 -6.194 191 HE1 MET 25 3HE MET 25 0.427 1.780 -8.584 192 HE2 MET 25 1HE MET 25 1.248 3.209 -9.255 193 HE3 MET 25 2HE MET 25 2.152 2.058 -8.243 194 H ASN 26 H ASN 26 -3.631 1.952 -5.050 195 HA ASN 26 HA ASN 26 -4.214 4.519 -6.070 196 HB2 ASN 26 2HB ASN 26 -5.412 2.202 -6.473 197 HB3 ASN 26 1HB ASN 26 -6.288 2.535 -4.996 198 HD21 ASN 26 2HD2 ASN 26 -7.743 4.319 -4.889 199 HD22 ASN 26 1HD2 ASN 26 -8.386 5.023 -6.397 200 H VAL 27 H VAL 27 -4.767 3.261 -2.727 201 HA VAL 27 HA VAL 27 -6.116 5.560 -1.819 202 HB VAL 27 HB VAL 27 -5.998 3.267 -0.852 203 HG11 VAL 27 1HG1 VAL 27 -4.706 3.085 1.213 204 HG12 VAL 27 2HG1 VAL 27 -3.638 3.126 -0.210 205 HG13 VAL 27 3HG1 VAL 27 -3.822 4.574 0.807 206 HG21 VAL 27 3HG2 VAL 27 -7.488 4.986 -0.213 207 HG22 VAL 27 1HG2 VAL 27 -6.828 4.187 1.234 208 HG23 VAL 27 2HG2 VAL 27 -6.225 5.790 0.751 209 H HIS 28 H HIS 28 -2.684 5.277 -2.573 210 HA HIS 28 HA HIS 28 -1.595 7.168 -0.964 211 HB2 HIS 28 2HB HIS 28 -1.020 6.464 -3.807 212 HB3 HIS 28 1HB HIS 28 -0.040 7.620 -2.849 213 HD1 HIS 28 1HD HIS 28 -0.350 5.935 -0.215 214 HD2 HIS 28 2HD HIS 28 1.014 4.550 -3.896 215 HE1 HIS 28 1HE HIS 28 1.139 3.832 0.295 216 H ARG 29 H ARG 29 -0.741 9.363 -1.899 217 HA ARG 29 HA ARG 29 -1.079 11.570 -2.420 218 HB2 ARG 29 2HB ARG 29 -1.882 10.394 -4.708 219 HB3 ARG 29 1HB ARG 29 -3.457 10.899 -4.192 220 HG2 ARG 29 2HG ARG 29 -2.104 13.212 -3.816 221 HG3 ARG 29 1HG ARG 29 -1.189 12.489 -5.149 222 HD2 ARG 29 2HD ARG 29 -2.839 13.448 -6.402 223 HD3 ARG 29 1HD ARG 29 -3.706 11.947 -5.997 224 HE ARG 29 HE ARG 29 -5.093 13.129 -4.591 225 HH11 ARG 29 2HH2 ARG 29 -2.354 15.236 -5.412 226 HH12 ARG 29 1HH2 ARG 29 -3.090 16.660 -4.627 227 HH21 ARG 29 2HH1 ARG 29 -6.014 15.004 -3.640 228 HH22 ARG 29 1HH1 ARG 29 -5.093 16.531 -3.659 229 H ARG 30 H ARG 30 -1.552 12.505 -0.655 230 HA ARG 30 HA ARG 30 -2.628 13.173 1.297 231 HB2 ARG 30 2HB ARG 30 -4.751 13.720 -0.798 232 HB3 ARG 30 1HB ARG 30 -4.753 14.349 0.867 233 HG2 ARG 30 2HG ARG 30 -2.305 15.204 0.228 234 HG3 ARG 30 1HG ARG 30 -2.877 15.045 -1.420 235 HD2 ARG 30 2HD ARG 30 -4.420 16.633 -1.223 236 HD3 ARG 30 1HD ARG 30 -4.553 16.423 0.583 237 HE ARG 30 HE ARG 30 -1.889 17.116 -0.272 238 HH11 ARG 30 2HH2 ARG 30 -4.940 18.823 0.387 239 HH12 ARG 30 1HH2 ARG 30 -4.086 20.327 0.825 240 HH21 ARG 30 2HH1 ARG 30 -0.869 19.009 0.320 241 HH22 ARG 30 1HH1 ARG 30 -1.841 20.430 0.787 242 H ASP 31 H ASP 31 -2.436 11.349 2.351 243 HA ASP 31 HA ASP 31 -4.100 9.239 2.564 244 HB2 ASP 31 2HB ASP 31 -2.491 10.701 4.596 245 HB3 ASP 31 1HB ASP 31 -3.546 9.336 5.087 246 H ARG 32 H ARG 32 -4.694 12.346 4.294 247 HA ARG 32 HA ARG 32 -6.435 13.152 5.533 248 HB2 ARG 32 2HB ARG 32 -7.582 12.034 2.991 249 HB3 ARG 32 1HB ARG 32 -8.738 12.391 4.260 250 HG2 ARG 32 2HG ARG 32 -6.646 14.407 3.431 251 HG3 ARG 32 1HG ARG 32 -8.203 14.241 2.591 252 HD2 ARG 32 2HD ARG 32 -9.420 14.671 4.713 253 HD3 ARG 32 1HD ARG 32 -7.905 14.741 5.602 254 HE ARG 32 HE ARG 32 -7.656 16.614 3.595 255 HH11 ARG 32 2HH2 ARG 32 -10.157 16.090 6.052 256 HH12 ARG 32 1HH2 ARG 32 -10.364 17.839 6.347 257 HH21 ARG 32 2HH1 ARG 32 -8.006 18.840 3.963 258 HH22 ARG 32 1HH1 ARG 32 -9.189 19.344 5.201 259 H ALA 33 H ALA 33 -7.955 10.058 4.807 260 HA ALA 33 HA ALA 33 -7.909 9.432 7.682 261 HB1 ALA 33 1HB ALA 33 -10.248 8.695 7.629 262 HB2 ALA 33 2HB ALA 33 -10.085 10.445 7.352 263 HB3 ALA 33 3HB ALA 33 -10.414 9.354 5.986 264 H ARG 34 H ARG 34 -6.078 8.152 6.761 265 HA ARG 34 HA ARG 34 -6.764 5.976 4.898 266 HB2 ARG 34 2HB ARG 34 -4.530 7.496 4.887 267 HB3 ARG 34 1HB ARG 34 -4.003 6.440 6.149 268 HG2 ARG 34 2HG ARG 34 -5.048 5.282 3.606 269 HG3 ARG 34 1HG ARG 34 -3.395 5.960 3.733 270 HD2 ARG 34 2HD ARG 34 -3.826 4.225 5.961 271 HD3 ARG 34 1HD ARG 34 -4.326 3.369 4.479 272 HE ARG 34 HE ARG 34 -2.154 3.499 3.659 273 HH11 ARG 34 2HH2 ARG 34 -2.275 5.199 6.776 274 HH12 ARG 34 1HH2 ARG 34 -0.500 5.368 6.846 275 HH21 ARG 34 2HH1 ARG 34 0.097 3.710 3.819 276 HH22 ARG 34 1HH1 ARG 34 0.798 4.551 5.227 277 H LEU 35 H LEU 35 -8.244 5.055 6.164 278 HA LEU 35 HA LEU 35 -9.118 3.351 7.475 279 HB2 LEU 35 2HB LEU 35 -6.669 2.400 6.884 280 HB3 LEU 35 1HB LEU 35 -6.759 2.326 8.676 281 HG LEU 35 HG LEU 35 -7.541 0.203 7.743 282 HD11 LEU 35 1HD1 LEU 35 -9.683 -0.018 8.716 283 HD12 LEU 35 2HD1 LEU 35 -8.549 0.862 9.766 284 HD13 LEU 35 3HD1 LEU 35 -9.814 1.750 8.884 285 HD21 LEU 35 3HD2 LEU 35 -8.185 1.007 5.500 286 HD22 LEU 35 1HD2 LEU 35 -9.489 0.081 6.282 287 HD23 LEU 35 2HD2 LEU 35 -9.576 1.857 6.214 288 H ARG 36 H ARG 36 -10.294 4.192 8.993 289 HA ARG 36 HA ARG 36 -8.998 5.341 11.382 290 HB2 ARG 36 2HB ARG 36 -10.618 6.612 9.484 291 HB3 ARG 36 1HB ARG 36 -11.760 6.187 10.801 292 HG2 ARG 36 2HG ARG 36 -10.981 8.440 11.257 293 HG3 ARG 36 1HG ARG 36 -10.150 7.415 12.394 294 HD2 ARG 36 2HD ARG 36 -8.118 7.539 11.223 295 HD3 ARG 36 1HD ARG 36 -8.905 8.168 9.755 296 HE ARG 36 HE ARG 36 -9.107 10.260 10.744 297 HH11 ARG 36 2HH2 ARG 36 -7.340 8.102 12.932 298 HH12 ARG 36 1HH2 ARG 36 -6.956 9.430 14.062 299 HH21 ARG 36 2HH1 ARG 36 -8.562 11.909 12.178 300 HH22 ARG 36 1HH1 ARG 36 -7.623 11.519 13.645 301 H LEU 37 H LEU 37 -9.818 4.530 13.329 302 HA LEU 37 HA LEU 37 -10.898 3.249 14.834 303 HB2 LEU 37 2HB LEU 37 -13.318 3.842 13.098 304 HB3 LEU 37 1HB LEU 37 -13.382 3.185 14.709 305 HG LEU 37 HG LEU 37 -11.781 5.672 14.394 306 HD11 LEU 37 1HD1 LEU 37 -13.820 7.037 14.392 307 HD12 LEU 37 2HD1 LEU 37 -13.689 6.076 12.899 308 HD13 LEU 37 3HD1 LEU 37 -14.810 5.571 14.186 309 HD21 LEU 37 3HD2 LEU 37 -12.112 4.569 16.582 310 HD22 LEU 37 1HD2 LEU 37 -12.894 6.165 16.528 311 HD23 LEU 37 2HD2 LEU 37 -13.876 4.690 16.371 312 HN1 NH2 38 3HN NH2 38 -10.203 1.442 11.858 313 HN2 NH2 38 2HN NH2 38 -9.485 2.154 13.265 Start of MODEL 4 1 H1 ACE 0 2H1 ACE 0 8.198 -9.689 -13.365 2 H2 ACE 0 3H1 ACE 0 9.705 -8.750 -13.250 3 H3 ACE 0 1H1 ACE 0 9.622 -10.386 -12.555 4 H TRP 1 H TRP 1 9.255 -10.587 -10.510 5 HA TRP 1 HA TRP 1 9.002 -8.370 -8.738 6 HB2 TRP 1 2HB TRP 1 6.514 -9.016 -10.014 7 HB3 TRP 1 1HB TRP 1 6.434 -9.446 -8.277 8 HD1 TRP 1 HD TRP 1 8.532 -6.522 -9.224 9 HE1 TRP 1 1HE TRP 1 7.439 -4.277 -8.283 10 HE3 TRP 1 3HE TRP 1 4.263 -8.479 -7.494 11 HZ2 TRP 1 2HZ TRP 1 4.996 -3.637 -6.985 12 HZ3 TRP 1 3HZ TRP 1 2.405 -7.103 -6.984 13 HH2 TRP 1 HH TRP 1 2.728 -4.598 -6.551 14 HA PRO 2 HA PRO 2 10.386 -11.755 -6.283 15 HB2 PRO 2 2HB PRO 2 10.378 -10.520 -3.841 16 HB3 PRO 2 1HB PRO 2 11.595 -10.146 -5.062 17 HG2 PRO 2 2HG PRO 2 9.015 -8.628 -4.437 18 HG3 PRO 2 1HG PRO 2 10.636 -7.972 -4.644 19 HD2 PRO 2 1HD PRO 2 8.824 -8.035 -6.775 20 HD3 PRO 2 2HD PRO 2 10.596 -8.363 -7.077 21 HA PRO 3 HA PRO 3 6.525 -13.435 -4.651 22 HB2 PRO 3 2HB PRO 3 7.409 -15.479 -3.143 23 HB3 PRO 3 1HB PRO 3 7.547 -15.518 -4.900 24 HG2 PRO 3 2HG PRO 3 9.688 -14.740 -2.855 25 HG3 PRO 3 1HG PRO 3 9.838 -15.857 -4.209 26 HD2 PRO 3 1HD PRO 3 10.581 -13.148 -4.444 27 HD3 PRO 3 2HD PRO 3 9.820 -14.024 -5.860 28 H ARG 4 H ARG 4 6.026 -14.497 -2.173 29 HA ARG 4 HA ARG 4 5.422 -14.077 -0.027 30 HB2 ARG 4 2HB ARG 4 7.902 -12.259 0.067 31 HB3 ARG 4 1HB ARG 4 7.042 -12.894 1.452 32 HG2 ARG 4 2HG ARG 4 7.814 -15.130 1.043 33 HG3 ARG 4 1HG ARG 4 8.292 -14.770 -0.595 34 HD2 ARG 4 2HD ARG 4 10.340 -14.723 0.452 35 HD3 ARG 4 1HD ARG 4 9.928 -13.026 0.605 36 HE ARG 4 HE ARG 4 8.884 -14.341 2.832 37 HH11 ARG 4 2HH2 ARG 4 12.017 -13.318 1.511 38 HH12 ARG 4 1HH2 ARG 4 12.823 -13.438 3.098 39 HH21 ARG 4 2HH1 ARG 4 9.964 -14.462 4.836 40 HH22 ARG 4 1HH1 ARG 4 11.701 -14.060 4.914 41 H SER 5 H SER 5 5.732 -11.430 1.387 42 HA SER 5 HA SER 5 3.231 -10.208 0.571 43 HB2 SER 5 2HB SER 5 3.961 -8.518 2.287 44 HB3 SER 5 1HB SER 5 3.776 -10.166 2.886 45 HG SER 5 HG SER 5 5.804 -8.844 3.435 46 H TYR 6 H TYR 6 2.826 -8.339 -0.364 47 HA TYR 6 HA TYR 6 5.107 -7.077 -1.921 48 HB2 TYR 6 1HB TYR 6 2.304 -7.535 -2.744 49 HB3 TYR 6 2HB TYR 6 3.371 -6.633 -3.588 50 HD1 TYR 6 1HD TYR 6 2.526 -10.046 -2.588 51 HD2 TYR 6 2HD TYR 6 5.083 -7.527 -4.946 52 HE1 TYR 6 1HE TYR 6 3.224 -12.006 -3.912 53 HE2 TYR 6 2HE TYR 6 5.825 -9.480 -6.229 54 HH TYR 6 HH TYR 6 5.742 -12.107 -6.258 55 H THR 7 H THR 7 5.060 -4.937 -2.474 56 HA THR 7 HA THR 7 4.090 -3.128 -0.390 57 HB THR 7 HB THR 7 5.342 -1.432 -1.702 58 HG1 THR 7 1HG THR 7 6.662 -2.320 -3.456 59 HG21 THR 7 3HG2 THR 7 6.917 -3.971 -1.209 60 HG22 THR 7 1HG2 THR 7 7.566 -2.321 -1.360 61 HG23 THR 7 2HG2 THR 7 6.519 -2.743 0.016 62 H CYS 8 H CYS 8 2.853 -1.170 -0.887 63 HA CYS 8 HA CYS 8 0.790 -1.688 -2.895 64 HB2 CYS 8 2HB CYS 8 0.587 -0.987 -0.251 65 HB3 CYS 8 1HB CYS 8 0.369 0.565 -1.083 66 H SER 9 H SER 9 3.732 -0.210 -2.809 67 HA SER 9 HA SER 9 4.893 1.566 -3.697 68 HB2 SER 9 2HB SER 9 4.461 2.583 -5.521 69 HB3 SER 9 1HB SER 9 3.694 0.974 -5.706 70 HG SER 9 HG SER 9 1.752 1.876 -5.870 71 H PHE 10 H PHE 10 1.555 2.809 -3.264 72 HA PHE 10 HA PHE 10 2.229 5.330 -2.406 73 HB2 PHE 10 1HB PHE 10 0.002 3.763 -2.768 74 HB3 PHE 10 2HB PHE 10 -0.140 4.261 -1.219 75 HD1 PHE 10 1HD PHE 10 -0.109 5.263 -4.659 76 HD2 PHE 10 2HD PHE 10 -0.927 6.424 -0.614 77 HE1 PHE 10 1HE PHE 10 -1.555 7.095 -5.484 78 HE2 PHE 10 2HE PHE 10 -2.376 8.266 -1.437 79 HZ PHE 10 HZ PHE 10 -2.690 8.599 -3.875 80 H CYS 11 H CYS 11 1.672 2.405 -0.183 81 HA CYS 11 HA CYS 11 2.777 4.188 1.885 82 HB2 CYS 11 2HB CYS 11 1.773 2.490 3.481 83 HB3 CYS 11 1HB CYS 11 0.639 3.544 2.614 84 H LYS 12 H LYS 12 4.210 2.464 -0.316 85 HA LYS 12 HA LYS 12 5.156 0.274 -0.600 86 HB2 LYS 12 2HB LYS 12 7.431 0.678 0.060 87 HB3 LYS 12 1HB LYS 12 6.716 2.280 -0.302 88 HG2 LYS 12 2HG LYS 12 6.381 2.638 2.120 89 HG3 LYS 12 1HG LYS 12 7.198 1.076 2.437 90 HD2 LYS 12 2HD LYS 12 9.198 2.041 1.217 91 HD3 LYS 12 1HD LYS 12 8.367 3.622 1.318 92 HE2 LYS 12 2HE LYS 12 8.198 3.294 3.848 93 HE3 LYS 12 1HE LYS 12 9.138 1.825 3.700 94 HZ1 LYS 12 3HZ LYS 12 10.029 4.515 2.956 95 HZ2 LYS 12 1HZ LYS 12 10.454 3.647 4.332 96 HZ3 LYS 12 2HZ LYS 12 10.932 3.103 2.815 97 H ARG 13 H ARG 13 3.210 0.012 1.619 98 HA ARG 13 HA ARG 13 4.567 -1.648 3.512 99 HB2 ARG 13 2HB ARG 13 2.342 0.076 3.500 100 HB3 ARG 13 1HB ARG 13 1.580 -1.503 3.541 101 HG2 ARG 13 2HG ARG 13 3.851 -1.174 5.465 102 HG3 ARG 13 1HG ARG 13 2.452 -0.193 5.783 103 HD2 ARG 13 2HD ARG 13 2.275 -3.188 5.334 104 HD3 ARG 13 1HD ARG 13 2.468 -2.430 6.908 105 HE ARG 13 HE ARG 13 0.105 -2.646 5.360 106 HH11 ARG 13 2HH2 ARG 13 1.601 -0.490 7.777 107 HH12 ARG 13 1HH2 ARG 13 0.021 0.178 8.266 108 HH21 ARG 13 2HH1 ARG 13 -1.860 -1.777 6.065 109 HH22 ARG 13 1HH1 ARG 13 -1.862 -0.524 7.335 110 H GLU 14 H GLU 14 4.744 -3.623 3.649 111 HA GLU 14 HA GLU 14 4.140 -5.483 1.509 112 HB2 GLU 14 2HB GLU 14 5.452 -5.734 4.216 113 HB3 GLU 14 1HB GLU 14 5.298 -7.047 3.052 114 HG2 GLU 14 2HG GLU 14 6.865 -6.113 1.595 115 HG3 GLU 14 1HG GLU 14 6.470 -4.465 2.031 116 H PHE 15 H PHE 15 2.175 -6.071 1.132 117 HA PHE 15 HA PHE 15 0.510 -7.224 3.313 118 HB2 PHE 15 1HB PHE 15 -0.032 -6.172 0.624 119 HB3 PHE 15 2HB PHE 15 -1.089 -7.199 1.326 120 HD1 PHE 15 1HD PHE 15 0.230 -3.829 1.356 121 HD2 PHE 15 2HD PHE 15 -2.447 -6.635 3.206 122 HE1 PHE 15 1HE PHE 15 -0.783 -1.997 2.690 123 HE2 PHE 15 2HE PHE 15 -3.397 -4.821 4.598 124 HZ PHE 15 HZ PHE 15 -2.407 -2.548 4.492 125 H ARG 16 H ARG 16 0.257 -9.305 3.559 126 HA ARG 16 HA ARG 16 1.047 -11.275 1.534 127 HB2 ARG 16 2HB ARG 16 -0.072 -11.442 4.378 128 HB3 ARG 16 1HB ARG 16 0.034 -12.850 3.374 129 HG2 ARG 16 2HG ARG 16 2.486 -12.148 3.032 130 HG3 ARG 16 1HG ARG 16 2.179 -11.169 4.514 131 HD2 ARG 16 2HD ARG 16 1.269 -13.241 5.643 132 HD3 ARG 16 1HD ARG 16 1.638 -14.188 4.205 133 HE ARG 16 HE ARG 16 3.942 -12.810 5.184 134 HH11 ARG 16 2HH2 ARG 16 2.097 -15.827 5.351 135 HH12 ARG 16 1HH2 ARG 16 3.362 -16.659 6.295 136 HH21 ARG 16 2HH1 ARG 16 5.557 -13.929 6.331 137 HH22 ARG 16 1HH1 ARG 16 5.263 -15.617 6.829 138 H SER 17 H SER 17 -0.787 -9.668 0.316 139 HA SER 17 HA SER 17 -3.270 -11.280 0.168 140 HB2 SER 17 2HB SER 17 -3.112 -8.260 0.678 141 HB3 SER 17 1HB SER 17 -4.581 -9.119 0.210 142 HG SER 17 HG SER 17 -3.073 -9.971 2.491 143 H ALA 18 H ALA 18 -3.813 -11.609 -1.936 144 HA ALA 18 HA ALA 18 -2.717 -10.063 -4.098 145 HB1 ALA 18 1HB ALA 18 -4.164 -11.376 -5.494 146 HB2 ALA 18 2HB ALA 18 -3.218 -12.369 -4.359 147 HB3 ALA 18 3HB ALA 18 -4.944 -12.065 -4.050 148 H GLN 19 H GLN 19 -6.252 -10.524 -3.691 149 HA GLN 19 HA GLN 19 -7.012 -7.996 -4.675 150 HB2 GLN 19 2HB GLN 19 -8.327 -10.347 -3.556 151 HB3 GLN 19 1HB GLN 19 -9.076 -8.862 -2.971 152 HG2 GLN 19 2HG GLN 19 -10.189 -9.434 -5.042 153 HG3 GLN 19 1HG GLN 19 -9.155 -8.071 -5.420 154 HE21 GLN 19 2HE2 GLN 19 -9.727 -11.484 -5.806 155 HE22 GLN 19 1HE2 GLN 19 -8.547 -11.739 -7.118 156 H ALA 20 H ALA 20 -6.859 -8.861 -1.157 157 HA ALA 20 HA ALA 20 -7.577 -6.289 -0.314 158 HB1 ALA 20 1HB ALA 20 -6.768 -7.001 1.858 159 HB2 ALA 20 2HB ALA 20 -7.834 -8.185 1.066 160 HB3 ALA 20 3HB ALA 20 -6.075 -8.458 1.107 161 H LEU 21 H LEU 21 -4.585 -7.075 -1.869 162 HA LEU 21 HA LEU 21 -3.298 -4.658 -0.813 163 HB2 LEU 21 2HB LEU 21 -2.179 -6.906 -1.359 164 HB3 LEU 21 1HB LEU 21 -2.400 -6.431 -3.078 165 HG LEU 21 HG LEU 21 -0.927 -4.715 -1.092 166 HD11 LEU 21 1HD1 LEU 21 1.121 -5.854 -2.055 167 HD12 LEU 21 2HD1 LEU 21 0.061 -7.024 -1.233 168 HD13 LEU 21 3HD1 LEU 21 0.054 -6.912 -3.009 169 HD21 LEU 21 3HD2 LEU 21 -1.551 -3.594 -3.188 170 HD22 LEU 21 1HD2 LEU 21 0.210 -3.825 -3.075 171 HD23 LEU 21 2HD2 LEU 21 -0.762 -4.888 -4.120 172 H GLY 22 H GLY 22 -4.305 -5.989 -4.124 173 HA2 GLY 22 2HA GLY 22 -4.115 -3.644 -5.626 174 HA3 GLY 22 1HA GLY 22 -5.271 -4.911 -5.932 175 H GLY 23 H GLY 23 -7.050 -4.820 -3.848 176 HA2 GLY 23 2HA GLY 23 -8.690 -2.513 -4.216 177 HA3 GLY 23 1HA GLY 23 -8.836 -3.707 -2.952 178 H HIS 24 H HIS 24 -6.215 -3.299 -1.644 179 HA HIS 24 HA HIS 24 -6.956 -1.124 -0.018 180 HB2 HIS 24 2HB HIS 24 -5.867 -2.857 1.006 181 HB3 HIS 24 1HB HIS 24 -4.536 -2.861 -0.194 182 HD1 HIS 24 1HD HIS 24 -5.044 -2.102 3.102 183 HD2 HIS 24 2HD HIS 24 -3.268 -0.008 -0.029 184 HE1 HIS 24 1HE HIS 24 -3.453 -0.328 4.210 185 H MET 25 H MET 25 -4.480 -1.513 -2.612 186 HA MET 25 HA MET 25 -3.384 1.046 -2.770 187 HB2 MET 25 2HB MET 25 -3.214 -1.356 -4.059 188 HB3 MET 25 1HB MET 25 -4.031 -0.338 -5.289 189 HG2 MET 25 2HG MET 25 -1.495 0.500 -3.903 190 HG3 MET 25 1HG MET 25 -1.509 -0.500 -5.396 191 HE1 MET 25 3HE MET 25 -1.155 0.406 -7.533 192 HE2 MET 25 1HE MET 25 -0.728 2.121 -7.741 193 HE3 MET 25 2HE MET 25 0.095 1.143 -6.502 194 H ASN 26 H ASN 26 -6.326 -0.179 -4.488 195 HA ASN 26 HA ASN 26 -7.057 2.300 -5.622 196 HB2 ASN 26 2HB ASN 26 -7.909 -0.130 -6.147 197 HB3 ASN 26 1HB ASN 26 -9.015 0.096 -4.805 198 HD21 ASN 26 2HD2 ASN 26 -10.965 0.413 -5.613 199 HD22 ASN 26 1HD2 ASN 26 -11.358 1.563 -6.919 200 H VAL 27 H VAL 27 -7.939 1.059 -2.352 201 HA VAL 27 HA VAL 27 -9.664 3.181 -1.728 202 HB VAL 27 HB VAL 27 -9.356 0.974 -0.624 203 HG11 VAL 27 1HG1 VAL 27 -8.270 1.045 1.566 204 HG12 VAL 27 2HG1 VAL 27 -7.076 1.176 0.253 205 HG13 VAL 27 3HG1 VAL 27 -7.552 2.624 1.172 206 HG21 VAL 27 3HG2 VAL 27 -11.114 2.500 -0.231 207 HG22 VAL 27 1HG2 VAL 27 -10.518 1.851 1.316 208 HG23 VAL 27 2HG2 VAL 27 -10.079 3.502 0.815 209 H HIS 28 H HIS 28 -6.146 3.347 -2.063 210 HA HIS 28 HA HIS 28 -5.534 5.431 -0.420 211 HB2 HIS 28 2HB HIS 28 -4.504 4.720 -3.134 212 HB3 HIS 28 1HB HIS 28 -3.809 6.007 -2.098 213 HD1 HIS 28 1HD HIS 28 -4.225 4.381 0.540 214 HD2 HIS 28 2HD HIS 28 -2.297 3.036 -2.897 215 HE1 HIS 28 1HE HIS 28 -2.585 2.482 1.311 216 H ARG 29 H ARG 29 -6.667 7.320 -0.172 217 HA ARG 29 HA ARG 29 -6.634 9.361 -2.261 218 HB2 ARG 29 2HB ARG 29 -9.171 9.621 -2.236 219 HB3 ARG 29 1HB ARG 29 -8.671 8.151 -3.024 220 HG2 ARG 29 2HG ARG 29 -8.964 7.199 -0.514 221 HG3 ARG 29 1HG ARG 29 -10.128 8.537 -0.485 222 HD2 ARG 29 2HD ARG 29 -11.171 7.706 -2.532 223 HD3 ARG 29 1HD ARG 29 -9.974 6.375 -2.607 224 HE ARG 29 HE ARG 29 -10.965 6.091 -0.120 225 HH11 ARG 29 2HH2 ARG 29 -12.405 5.950 -3.336 226 HH12 ARG 29 1HH2 ARG 29 -13.859 5.090 -2.763 227 HH21 ARG 29 2HH1 ARG 29 -12.853 5.018 0.602 228 HH22 ARG 29 1HH1 ARG 29 -14.105 4.574 -0.589 229 H ARG 30 H ARG 30 -5.200 9.824 -0.263 230 HA ARG 30 HA ARG 30 -4.821 10.808 1.795 231 HB2 ARG 30 2HB ARG 30 -5.224 12.664 0.189 232 HB3 ARG 30 1HB ARG 30 -6.963 12.631 0.623 233 HG2 ARG 30 2HG ARG 30 -6.281 13.205 2.995 234 HG3 ARG 30 1HG ARG 30 -4.632 13.435 2.412 235 HD2 ARG 30 2HD ARG 30 -5.518 15.110 0.761 236 HD3 ARG 30 1HD ARG 30 -7.109 14.956 1.552 237 HE ARG 30 HE ARG 30 -4.774 15.547 3.232 238 HH11 ARG 30 2HH2 ARG 30 -8.075 16.425 2.393 239 HH12 ARG 30 1HH2 ARG 30 -7.992 17.957 3.304 240 HH21 ARG 30 2HH1 ARG 30 -4.709 17.462 4.406 241 HH22 ARG 30 1HH1 ARG 30 -6.144 18.521 4.417 242 H ASP 31 H ASP 31 -5.531 9.077 3.068 243 HA ASP 31 HA ASP 31 -8.247 8.959 4.108 244 HB2 ASP 31 2HB ASP 31 -6.564 7.081 3.734 245 HB3 ASP 31 1HB ASP 31 -5.897 7.595 5.316 246 H ARG 32 H ARG 32 -5.136 9.455 5.904 247 HA ARG 32 HA ARG 32 -6.461 11.557 7.518 248 HB2 ARG 32 2HB ARG 32 -4.766 10.999 9.191 249 HB3 ARG 32 1HB ARG 32 -5.679 9.530 8.697 250 HG2 ARG 32 2HG ARG 32 -3.577 8.614 8.708 251 HG3 ARG 32 1HG ARG 32 -3.507 9.290 7.087 252 HD2 ARG 32 2HD ARG 32 -1.955 10.857 7.678 253 HD3 ARG 32 1HD ARG 32 -2.723 11.198 9.227 254 HE ARG 32 HE ARG 32 -0.529 9.502 8.760 255 HH11 ARG 32 2HH2 ARG 32 -3.400 9.683 10.854 256 HH12 ARG 32 1HH2 ARG 32 -2.668 8.620 12.085 257 HH21 ARG 32 2HH1 ARG 32 0.351 8.174 10.375 258 HH22 ARG 32 1HH1 ARG 32 -0.621 7.798 11.824 259 H ALA 33 H ALA 33 -3.704 11.112 5.409 260 HA ALA 33 HA ALA 33 -3.389 14.008 5.197 261 HB1 ALA 33 1HB ALA 33 -0.960 13.872 5.541 262 HB2 ALA 33 2HB ALA 33 -1.838 13.421 7.022 263 HB3 ALA 33 3HB ALA 33 -1.111 12.159 6.000 264 H ARG 34 H ARG 34 -2.258 14.606 3.332 265 HA ARG 34 HA ARG 34 -2.543 12.851 1.060 266 HB2 ARG 34 2HB ARG 34 -3.080 15.280 1.022 267 HB3 ARG 34 1HB ARG 34 -1.374 15.652 1.427 268 HG2 ARG 34 2HG ARG 34 -1.422 16.007 -0.914 269 HG3 ARG 34 1HG ARG 34 -0.862 14.356 -0.833 270 HD2 ARG 34 2HD ARG 34 -2.643 13.577 -1.858 271 HD3 ARG 34 1HD ARG 34 -3.767 14.540 -0.844 272 HE ARG 34 HE ARG 34 -2.778 15.215 -3.465 273 HH11 ARG 34 2HH2 ARG 34 -4.048 16.687 -0.492 274 HH12 ARG 34 1HH2 ARG 34 -4.253 18.280 -1.269 275 HH21 ARG 34 2HH1 ARG 34 -3.086 17.258 -4.405 276 HH22 ARG 34 1HH1 ARG 34 -3.729 18.590 -3.409 277 H LEU 35 H LEU 35 -1.066 11.271 0.897 278 HA LEU 35 HA LEU 35 0.939 10.121 0.582 279 HB2 LEU 35 2HB LEU 35 2.022 12.885 0.066 280 HB3 LEU 35 1HB LEU 35 2.961 11.423 -0.057 281 HG LEU 35 HG LEU 35 0.352 11.553 -1.522 282 HD11 LEU 35 1HD1 LEU 35 1.521 12.638 -3.399 283 HD12 LEU 35 2HD1 LEU 35 1.462 13.709 -1.979 284 HD13 LEU 35 3HD1 LEU 35 2.967 12.850 -2.384 285 HD21 LEU 35 3HD2 LEU 35 1.685 9.465 -1.476 286 HD22 LEU 35 1HD2 LEU 35 1.646 10.174 -3.108 287 HD23 LEU 35 2HD2 LEU 35 3.097 10.355 -2.093 288 H ARG 36 H ARG 36 1.769 8.969 2.114 289 HA ARG 36 HA ARG 36 3.455 10.102 4.174 290 HB2 ARG 36 2HB ARG 36 0.766 10.226 4.853 291 HB3 ARG 36 1HB ARG 36 1.086 8.597 5.342 292 HG2 ARG 36 2HG ARG 36 1.485 9.808 7.260 293 HG3 ARG 36 1HG ARG 36 3.116 9.609 6.641 294 HD2 ARG 36 2HD ARG 36 3.392 11.789 6.422 295 HD3 ARG 36 1HD ARG 36 1.860 11.964 5.508 296 HE ARG 36 HE ARG 36 1.304 11.447 8.243 297 HH11 ARG 36 2HH2 ARG 36 2.432 14.196 6.282 298 HH12 ARG 36 1HH2 ARG 36 1.839 15.379 7.479 299 HH21 ARG 36 2HH1 ARG 36 0.508 12.981 9.660 300 HH22 ARG 36 1HH1 ARG 36 0.783 14.712 9.329 301 H LEU 37 H LEU 37 5.011 8.681 3.389 302 HA LEU 37 HA LEU 37 4.595 5.866 3.049 303 HB2 LEU 37 2HB LEU 37 6.989 5.716 2.822 304 HB3 LEU 37 1HB LEU 37 6.244 6.973 1.783 305 HG LEU 37 HG LEU 37 7.115 8.153 4.277 306 HD11 LEU 37 1HD1 LEU 37 9.521 7.804 4.055 307 HD12 LEU 37 2HD1 LEU 37 8.674 6.282 4.423 308 HD13 LEU 37 3HD1 LEU 37 9.238 6.609 2.767 309 HD21 LEU 37 3HD2 LEU 37 6.728 9.339 2.140 310 HD22 LEU 37 1HD2 LEU 37 8.391 9.580 2.728 311 HD23 LEU 37 2HD2 LEU 37 8.073 8.438 1.400 312 HN1 NH2 38 3HN NH2 38 3.963 6.050 3.657 313 HN2 NH2 38 2HN NH2 38 4.569 7.570 4.224 Start of MODEL 5 1 H1 ACE 0 2H1 ACE 0 -1.034 -10.968 -14.449 2 H2 ACE 0 3H1 ACE 0 -0.222 -12.552 -14.473 3 H3 ACE 0 1H1 ACE 0 -1.865 -12.404 -13.805 4 H TRP 1 H TRP 1 1.541 -11.796 -13.347 5 HA TRP 1 HA TRP 1 2.773 -11.371 -11.409 6 HB2 TRP 1 2HB TRP 1 0.211 -9.983 -10.590 7 HB3 TRP 1 1HB TRP 1 1.765 -9.911 -9.701 8 HD1 TRP 1 HD TRP 1 1.445 -9.591 -13.459 9 HE1 TRP 1 1HE TRP 1 2.434 -7.229 -14.222 10 HE3 TRP 1 3HE TRP 1 2.549 -7.781 -8.925 11 HZ2 TRP 1 2HZ TRP 1 3.496 -4.977 -12.860 12 HZ3 TRP 1 3HZ TRP 1 2.956 -5.471 -8.594 13 HH2 TRP 1 HH TRP 1 3.589 -3.969 -10.570 14 HA PRO 2 HA PRO 2 1.886 -14.954 -8.985 15 HB2 PRO 2 2HB PRO 2 3.754 -14.678 -7.062 16 HB3 PRO 2 1HB PRO 2 4.208 -15.062 -8.722 17 HG2 PRO 2 2HG PRO 2 4.217 -12.330 -7.345 18 HG3 PRO 2 1HG PRO 2 5.494 -13.061 -8.312 19 HD2 PRO 2 1HD PRO 2 3.642 -11.297 -9.453 20 HD3 PRO 2 2HD PRO 2 4.250 -12.730 -10.405 21 HA PRO 3 HA PRO 3 -0.863 -13.725 -5.772 22 HB2 PRO 3 2HB PRO 3 -1.080 -16.038 -4.325 23 HB3 PRO 3 1HB PRO 3 -1.819 -15.844 -5.913 24 HG2 PRO 3 2HG PRO 3 0.874 -17.129 -5.229 25 HG3 PRO 3 1HG PRO 3 -0.404 -17.774 -6.255 26 HD2 PRO 3 1HD PRO 3 1.752 -16.352 -7.348 27 HD3 PRO 3 2HD PRO 3 0.076 -16.151 -8.051 28 H ARG 4 H ARG 4 2.425 -14.405 -5.153 29 HA ARG 4 HA ARG 4 2.619 -14.312 -2.352 30 HB2 ARG 4 2HB ARG 4 4.336 -14.641 -4.489 31 HB3 ARG 4 1HB ARG 4 4.713 -12.969 -4.043 32 HG2 ARG 4 2HG ARG 4 4.783 -13.954 -1.598 33 HG3 ARG 4 1HG ARG 4 5.057 -15.497 -2.467 34 HD2 ARG 4 2HD ARG 4 6.734 -13.008 -2.845 35 HD3 ARG 4 1HD ARG 4 7.133 -14.335 -1.710 36 HE ARG 4 HE ARG 4 6.745 -15.137 -4.470 37 HH11 ARG 4 2HH2 ARG 4 9.124 -14.185 -2.007 38 HH12 ARG 4 1HH2 ARG 4 10.491 -14.821 -2.960 39 HH21 ARG 4 2HH1 ARG 4 8.541 -15.972 -5.620 40 HH22 ARG 4 1HH1 ARG 4 10.174 -15.794 -4.925 41 H SER 5 H SER 5 4.091 -12.274 -1.470 42 HA SER 5 HA SER 5 2.265 -10.229 -0.773 43 HB2 SER 5 2HB SER 5 4.765 -11.065 -0.036 44 HB3 SER 5 1HB SER 5 5.055 -9.457 -0.781 45 HG SER 5 HG SER 5 3.067 -10.094 1.232 46 H TYR 6 H TYR 6 1.580 -8.493 -1.512 47 HA TYR 6 HA TYR 6 2.702 -7.410 -4.110 48 HB2 TYR 6 1HB TYR 6 -0.038 -7.577 -3.050 49 HB3 TYR 6 2HB TYR 6 0.350 -6.492 -4.207 50 HD1 TYR 6 1HD TYR 6 1.039 -7.150 -6.458 51 HD2 TYR 6 2HD TYR 6 -0.460 -9.909 -3.529 52 HE1 TYR 6 1HE TYR 6 0.309 -8.661 -8.266 53 HE2 TYR 6 2HE TYR 6 -1.145 -11.452 -5.318 54 HH TYR 6 HH TYR 6 -0.839 -10.643 -8.868 55 H THR 7 H THR 7 2.616 -5.240 -4.558 56 HA THR 7 HA THR 7 3.367 -3.538 -2.276 57 HB THR 7 HB THR 7 3.670 -3.030 -5.304 58 HG1 THR 7 1HG THR 7 5.228 -4.632 -3.508 59 HG21 THR 7 3HG2 THR 7 5.286 -2.067 -2.946 60 HG22 THR 7 1HG2 THR 7 5.558 -1.699 -4.665 61 HG23 THR 7 2HG2 THR 7 4.092 -1.104 -3.849 62 H CYS 8 H CYS 8 2.515 -1.299 -2.096 63 HA CYS 8 HA CYS 8 -0.212 -1.111 -3.140 64 HB2 CYS 8 2HB CYS 8 0.762 -0.767 -0.595 65 HB3 CYS 8 1HB CYS 8 0.605 0.897 -1.187 66 H SER 9 H SER 9 2.941 -0.095 -3.832 67 HA SER 9 HA SER 9 4.033 1.501 -5.054 68 HB2 SER 9 2HB SER 9 3.250 2.722 -6.629 69 HB3 SER 9 1HB SER 9 2.182 1.284 -6.607 70 HG SER 9 HG SER 9 0.508 2.546 -6.310 71 H PHE 10 H PHE 10 1.251 3.161 -3.542 72 HA PHE 10 HA PHE 10 2.518 5.478 -2.822 73 HB2 PHE 10 1HB PHE 10 0.111 4.152 -2.418 74 HB3 PHE 10 2HB PHE 10 0.564 4.673 -0.939 75 HD1 PHE 10 2HD PHE 10 1.208 7.258 -0.766 76 HD2 PHE 10 1HD PHE 10 -1.440 5.330 -3.528 77 HE1 PHE 10 2HE PHE 10 -0.075 9.372 -1.022 78 HE2 PHE 10 1HE PHE 10 -2.796 7.389 -3.688 79 HZ PHE 10 HZ PHE 10 -2.092 9.434 -2.469 80 H CYS 11 H CYS 11 2.374 2.441 -0.684 81 HA CYS 11 HA CYS 11 4.343 3.913 0.938 82 HB2 CYS 11 2HB CYS 11 3.755 2.202 2.707 83 HB3 CYS 11 1HB CYS 11 2.524 3.425 2.344 84 H LYS 12 H LYS 12 4.779 2.288 -1.711 85 HA LYS 12 HA LYS 12 5.239 -0.076 -2.312 86 HB2 LYS 12 2HB LYS 12 7.623 0.021 -2.504 87 HB3 LYS 12 1HB LYS 12 6.920 1.641 -2.872 88 HG2 LYS 12 2HG LYS 12 8.142 1.033 -0.207 89 HG3 LYS 12 1HG LYS 12 9.143 1.489 -1.621 90 HD2 LYS 12 2HD LYS 12 7.703 3.593 -1.798 91 HD3 LYS 12 1HD LYS 12 7.013 3.165 -0.233 92 HE2 LYS 12 2HE LYS 12 9.354 3.160 0.739 93 HE3 LYS 12 1HE LYS 12 9.964 3.715 -0.809 94 HZ1 LYS 12 3HZ LYS 12 7.988 5.105 0.857 95 HZ2 LYS 12 1HZ LYS 12 9.616 5.490 0.684 96 HZ3 LYS 12 2HZ LYS 12 8.573 5.637 -0.627 97 H ARG 13 H ARG 13 4.336 -0.213 0.498 98 HA ARG 13 HA ARG 13 5.895 -2.388 1.536 99 HB2 ARG 13 2HB ARG 13 3.520 -0.751 2.331 100 HB3 ARG 13 1HB ARG 13 3.580 -2.402 2.967 101 HG2 ARG 13 2HG ARG 13 5.538 -2.033 4.145 102 HG3 ARG 13 1HG ARG 13 6.041 -0.678 3.085 103 HD2 ARG 13 2HD ARG 13 5.505 0.251 5.192 104 HD3 ARG 13 1HD ARG 13 4.151 0.651 4.084 105 HE ARG 13 HE ARG 13 4.099 -1.220 6.355 106 HH11 ARG 13 2HH2 ARG 13 2.303 0.438 3.794 107 HH12 ARG 13 1HH2 ARG 13 0.752 0.303 4.665 108 HH21 ARG 13 2HH1 ARG 13 2.075 -1.435 7.400 109 HH22 ARG 13 1HH1 ARG 13 0.627 -0.724 6.640 110 H GLU 14 H GLU 14 5.615 -4.354 1.724 111 HA GLU 14 HA GLU 14 4.024 -5.784 -0.296 112 HB2 GLU 14 2HB GLU 14 6.324 -6.490 1.537 113 HB3 GLU 14 1HB GLU 14 5.433 -7.705 0.623 114 HG2 GLU 14 2HG GLU 14 6.072 -6.729 -1.481 115 HG3 GLU 14 1HG GLU 14 6.665 -5.260 -0.706 116 H PHE 15 H PHE 15 2.079 -6.276 0.144 117 HA PHE 15 HA PHE 15 1.235 -7.141 2.876 118 HB2 PHE 15 1HB PHE 15 -0.394 -6.367 0.546 119 HB3 PHE 15 2HB PHE 15 -0.941 -6.707 2.046 120 HD1 PHE 15 2HD PHE 15 1.007 -4.274 0.116 121 HD2 PHE 15 1HD PHE 15 -1.197 -5.079 3.716 122 HE1 PHE 15 2HE PHE 15 1.337 -1.936 0.833 123 HE2 PHE 15 1HE PHE 15 -0.833 -2.740 4.448 124 HZ PHE 15 HZ PHE 15 0.370 -1.150 2.955 125 H ARG 16 H ARG 16 0.748 -9.140 3.247 126 HA ARG 16 HA ARG 16 0.692 -11.123 1.169 127 HB2 ARG 16 2HB ARG 16 1.523 -10.932 3.794 128 HB3 ARG 16 1HB ARG 16 -0.070 -11.723 4.025 129 HG2 ARG 16 2HG ARG 16 2.045 -12.910 2.163 130 HG3 ARG 16 1HG ARG 16 2.001 -13.303 3.847 131 HD2 ARG 16 2HD ARG 16 -0.604 -13.708 3.140 132 HD3 ARG 16 1HD ARG 16 0.303 -14.173 1.671 133 HE ARG 16 HE ARG 16 0.238 -15.546 4.182 134 HH11 ARG 16 2HH2 ARG 16 2.291 -15.137 1.316 135 HH12 ARG 16 1HH2 ARG 16 3.367 -16.476 1.799 136 HH21 ARG 16 2HH1 ARG 16 1.600 -17.250 4.724 137 HH22 ARG 16 1HH1 ARG 16 2.984 -17.639 3.667 138 H SER 17 H SER 17 -1.262 -9.522 0.480 139 HA SER 17 HA SER 17 -3.901 -10.667 1.108 140 HB2 SER 17 2HB SER 17 -3.040 -7.924 2.052 141 HB3 SER 17 1HB SER 17 -4.736 -8.383 1.774 142 HG SER 17 HG SER 17 -3.167 -10.189 3.312 143 H ALA 18 H ALA 18 -5.546 -9.903 -0.155 144 HA ALA 18 HA ALA 18 -4.761 -8.426 -2.645 145 HB1 ALA 18 1HB ALA 18 -6.483 -9.662 -3.768 146 HB2 ALA 18 2HB ALA 18 -5.237 -10.727 -3.076 147 HB3 ALA 18 3HB ALA 18 -6.821 -10.575 -2.279 148 H GLN 19 H GLN 19 -7.938 -9.186 -1.082 149 HA GLN 19 HA GLN 19 -9.183 -6.789 -1.701 150 HB2 GLN 19 2HB GLN 19 -10.267 -8.973 -0.860 151 HB3 GLN 19 1HB GLN 19 -9.717 -8.580 0.750 152 HG2 GLN 19 2HG GLN 19 -11.000 -6.256 0.075 153 HG3 GLN 19 1HG GLN 19 -11.951 -7.468 -0.802 154 HE21 GLN 19 2HE2 GLN 19 -13.150 -9.022 0.340 155 HE22 GLN 19 1HE2 GLN 19 -13.357 -8.942 2.110 156 H ALA 20 H ALA 20 -7.854 -7.618 1.579 157 HA ALA 20 HA ALA 20 -7.959 -5.219 2.783 158 HB1 ALA 20 1HB ALA 20 -6.068 -5.964 4.149 159 HB2 ALA 20 2HB ALA 20 -7.270 -7.249 3.879 160 HB3 ALA 20 3HB ALA 20 -5.739 -7.258 2.971 161 H LEU 21 H LEU 21 -5.629 -6.009 0.192 162 HA LEU 21 HA LEU 21 -3.896 -3.674 0.658 163 HB2 LEU 21 2HB LEU 21 -3.190 -5.967 -0.171 164 HB3 LEU 21 1HB LEU 21 -3.980 -5.503 -1.714 165 HG LEU 21 HG LEU 21 -1.847 -3.814 -0.422 166 HD11 LEU 21 1HD1 LEU 21 -0.296 -5.052 -2.010 167 HD12 LEU 21 2HD1 LEU 21 -1.037 -6.173 -0.843 168 HD13 LEU 21 3HD1 LEU 21 -1.663 -6.077 -2.507 169 HD21 LEU 21 3HD2 LEU 21 -3.087 -2.714 -2.230 170 HD22 LEU 21 1HD2 LEU 21 -1.400 -3.033 -2.698 171 HD23 LEU 21 2HD2 LEU 21 -2.707 -4.067 -3.322 172 H GLY 22 H GLY 22 -6.177 -4.787 -2.012 173 HA2 GLY 22 2HA GLY 22 -6.207 -2.488 -3.559 174 HA3 GLY 22 1HA GLY 22 -7.588 -3.554 -3.340 175 H GLY 23 H GLY 23 -8.361 -3.223 -0.726 176 HA2 GLY 23 2HA GLY 23 -9.575 -0.657 -0.452 177 HA3 GLY 23 1HA GLY 23 -9.357 -1.830 0.814 178 H HIS 24 H HIS 24 -6.400 -1.895 0.789 179 HA HIS 24 HA HIS 24 -6.106 0.191 2.658 180 HB2 HIS 24 2HB HIS 24 -5.016 -1.750 3.139 181 HB3 HIS 24 1HB HIS 24 -4.278 -1.863 1.510 182 HD1 HIS 24 1HD HIS 24 -3.287 -1.360 4.727 183 HD2 HIS 24 2HD HIS 24 -2.596 0.785 1.226 184 HE1 HIS 24 1HE HIS 24 -1.115 0.053 5.147 185 H MET 25 H MET 25 -4.904 -0.297 -0.686 186 HA MET 25 HA MET 25 -3.482 2.060 -1.175 187 HB2 MET 25 2HB MET 25 -4.168 -0.182 -2.520 188 HB3 MET 25 1HB MET 25 -5.306 0.989 -3.259 189 HG2 MET 25 2HG MET 25 -2.323 1.410 -3.078 190 HG3 MET 25 1HG MET 25 -3.157 0.664 -4.484 191 HE1 MET 25 3HE MET 25 -3.571 1.863 -6.466 192 HE2 MET 25 1HE MET 25 -3.013 3.541 -6.665 193 HE3 MET 25 2HE MET 25 -1.907 2.306 -6.017 194 H ASN 26 H ASN 26 -7.030 1.482 -1.563 195 HA ASN 26 HA ASN 26 -7.648 4.148 -2.364 196 HB2 ASN 26 2HB ASN 26 -9.101 1.976 -2.602 197 HB3 ASN 26 1HB ASN 26 -9.535 2.203 -0.928 198 HD21 ASN 26 2HD2 ASN 26 -11.682 2.467 -1.421 199 HD22 ASN 26 1HD2 ASN 26 -12.293 3.964 -2.175 200 H VAL 27 H VAL 27 -7.458 2.739 0.943 201 HA VAL 27 HA VAL 27 -8.405 4.968 2.316 202 HB VAL 27 HB VAL 27 -7.864 2.604 3.065 203 HG11 VAL 27 1HG1 VAL 27 -6.074 2.511 4.724 204 HG12 VAL 27 2HG1 VAL 27 -5.417 2.685 3.080 205 HG13 VAL 27 3HG1 VAL 27 -5.463 4.088 4.173 206 HG21 VAL 27 3HG2 VAL 27 -9.274 4.187 4.149 207 HG22 VAL 27 1HG2 VAL 27 -8.194 3.427 5.341 208 HG23 VAL 27 2HG2 VAL 27 -7.868 5.082 4.773 209 H HIS 28 H HIS 28 -5.301 4.721 0.601 210 HA HIS 28 HA HIS 28 -3.776 6.553 1.933 211 HB2 HIS 28 2HB HIS 28 -3.975 5.931 -0.986 212 HB3 HIS 28 1HB HIS 28 -2.733 6.999 -0.260 213 HD1 HIS 28 1HD HIS 28 -2.366 5.248 2.282 214 HD2 HIS 28 2HD HIS 28 -2.216 3.890 -1.650 215 HE1 HIS 28 1HE HIS 28 -0.919 3.055 2.316 216 H ARG 29 H ARG 29 -5.963 7.273 -0.854 217 HA ARG 29 HA ARG 29 -6.630 9.258 -1.742 218 HB2 ARG 29 2HB ARG 29 -7.926 8.322 0.635 219 HB3 ARG 29 1HB ARG 29 -7.784 10.040 0.919 220 HG2 ARG 29 2HG ARG 29 -8.910 8.976 -1.679 221 HG3 ARG 29 1HG ARG 29 -9.900 9.204 -0.235 222 HD2 ARG 29 2HD ARG 29 -9.929 11.437 -0.466 223 HD3 ARG 29 1HD ARG 29 -8.189 11.515 -0.849 224 HE ARG 29 HE ARG 29 -9.550 10.305 -3.005 225 HH11 ARG 29 2HH2 ARG 29 -9.552 13.503 -1.478 226 HH12 ARG 29 1HH2 ARG 29 -9.796 14.349 -3.029 227 HH21 ARG 29 2HH1 ARG 29 -9.879 11.425 -4.966 228 HH22 ARG 29 1HH1 ARG 29 -9.977 13.206 -4.946 229 H ARG 30 H ARG 30 -4.653 10.229 -2.200 230 HA ARG 30 HA ARG 30 -2.691 11.509 -1.833 231 HB2 ARG 30 2HB ARG 30 -5.153 13.185 -1.885 232 HB3 ARG 30 1HB ARG 30 -3.660 13.968 -1.337 233 HG2 ARG 30 2HG ARG 30 -3.051 14.162 -3.573 234 HG3 ARG 30 1HG ARG 30 -2.909 12.441 -3.654 235 HD2 ARG 30 2HD ARG 30 -4.381 12.793 -5.334 236 HD3 ARG 30 1HD ARG 30 -5.545 12.564 -4.033 237 HE ARG 30 HE ARG 30 -4.972 15.253 -3.997 238 HH11 ARG 30 2HH2 ARG 30 -6.473 12.969 -6.261 239 HH12 ARG 30 1HH2 ARG 30 -7.360 14.261 -7.115 240 HH21 ARG 30 2HH1 ARG 30 -6.128 16.867 -5.133 241 HH22 ARG 30 1HH1 ARG 30 -7.172 16.388 -6.498 242 H ASP 31 H ASP 31 -1.991 10.211 -0.181 243 HA ASP 31 HA ASP 31 -1.854 11.392 2.439 244 HB2 ASP 31 2HB ASP 31 -0.706 8.995 1.157 245 HB3 ASP 31 1HB ASP 31 -0.031 9.612 2.701 246 H ARG 32 H ARG 32 0.895 10.637 0.219 247 HA ARG 32 HA ARG 32 3.012 11.424 0.055 248 HB2 ARG 32 2HB ARG 32 1.540 13.275 -1.107 249 HB3 ARG 32 1HB ARG 32 1.722 14.209 0.340 250 HG2 ARG 32 2HG ARG 32 4.204 14.095 0.058 251 HG3 ARG 32 1HG ARG 32 3.931 13.282 -1.490 252 HD2 ARG 32 2HD ARG 32 2.435 15.248 -2.137 253 HD3 ARG 32 1HD ARG 32 3.020 16.070 -0.680 254 HE ARG 32 HE ARG 32 4.943 15.011 -2.646 255 HH11 ARG 32 2HH2 ARG 32 3.913 17.756 -0.651 256 HH12 ARG 32 1HH2 ARG 32 5.107 18.849 -1.401 257 HH21 ARG 32 2HH1 ARG 32 6.440 16.427 -3.547 258 HH22 ARG 32 1HH1 ARG 32 6.494 18.119 -2.984 259 H ALA 33 H ALA 33 3.812 10.443 1.828 260 HA ALA 33 HA ALA 33 4.638 10.131 3.910 261 HB1 ALA 33 1HB ALA 33 6.374 11.706 4.495 262 HB2 ALA 33 2HB ALA 33 6.403 11.200 2.789 263 HB3 ALA 33 3HB ALA 33 5.782 12.809 3.230 264 H ARG 34 H ARG 34 2.722 9.977 5.118 265 HA ARG 34 HA ARG 34 1.839 12.388 6.626 266 HB2 ARG 34 2HB ARG 34 -0.281 11.111 6.907 267 HB3 ARG 34 1HB ARG 34 0.080 11.518 5.197 268 HG2 ARG 34 2HG ARG 34 -0.401 9.308 4.759 269 HG3 ARG 34 1HG ARG 34 1.130 8.924 5.483 270 HD2 ARG 34 2HD ARG 34 -0.310 7.558 6.624 271 HD3 ARG 34 1HD ARG 34 -0.204 8.926 7.738 272 HE ARG 34 HE ARG 34 -2.308 9.375 5.896 273 HH11 ARG 34 2HH2 ARG 34 -1.604 7.723 8.954 274 HH12 ARG 34 1HH2 ARG 34 -3.328 7.385 9.263 275 HH21 ARG 34 2HH1 ARG 34 -4.466 8.970 6.346 276 HH22 ARG 34 1HH1 ARG 34 -4.906 8.079 7.827 277 H LEU 35 H LEU 35 3.243 12.484 8.144 278 HA LEU 35 HA LEU 35 4.388 12.044 10.047 279 HB2 LEU 35 2HB LEU 35 3.151 11.434 11.933 280 HB3 LEU 35 1HB LEU 35 2.274 12.596 10.882 281 HG LEU 35 HG LEU 35 1.454 9.903 10.237 282 HD11 LEU 35 1HD1 LEU 35 0.425 9.275 12.354 283 HD12 LEU 35 2HD1 LEU 35 2.200 9.301 12.477 284 HD13 LEU 35 3HD1 LEU 35 1.241 10.632 13.166 285 HD21 LEU 35 3HD2 LEU 35 0.174 11.976 9.818 286 HD22 LEU 35 1HD2 LEU 35 -0.749 10.824 10.813 287 HD23 LEU 35 2HD2 LEU 35 0.026 12.235 11.573 288 H ARG 36 H ARG 36 5.378 10.257 8.254 289 HA ARG 36 HA ARG 36 5.851 7.797 9.689 290 HB2 ARG 36 2HB ARG 36 3.580 7.944 7.982 291 HB3 ARG 36 1HB ARG 36 4.809 7.161 6.989 292 HG2 ARG 36 2HG ARG 36 4.910 5.285 8.355 293 HG3 ARG 36 1HG ARG 36 4.488 6.178 9.814 294 HD2 ARG 36 2HD ARG 36 2.334 6.261 7.860 295 HD3 ARG 36 1HD ARG 36 2.806 4.588 8.283 296 HE ARG 36 HE ARG 36 2.692 6.219 10.619 297 HH11 ARG 36 2HH2 ARG 36 0.234 5.238 8.280 298 HH12 ARG 36 1HH2 ARG 36 -0.981 4.933 9.551 299 HH21 ARG 36 2HH1 ARG 36 1.118 5.852 12.199 300 HH22 ARG 36 1HH1 ARG 36 -0.496 5.277 11.703 301 H LEU 37 H LEU 37 7.461 6.505 8.821 302 HA LEU 37 HA LEU 37 9.241 7.766 6.749 303 HB2 LEU 37 2HB LEU 37 9.976 8.073 9.086 304 HB3 LEU 37 1HB LEU 37 10.006 6.290 9.263 305 HG LEU 37 HG LEU 37 11.545 7.230 6.942 306 HD11 LEU 37 1HD1 LEU 37 13.378 8.202 8.257 307 HD12 LEU 37 2HD1 LEU 37 11.901 9.184 8.400 308 HD13 LEU 37 3HD1 LEU 37 12.385 8.105 9.730 309 HD21 LEU 37 3HD2 LEU 37 11.641 4.944 7.883 310 HD22 LEU 37 1HD2 LEU 37 13.228 5.746 7.948 311 HD23 LEU 37 2HD2 LEU 37 12.241 5.607 9.422 312 HN1 NH2 38 3HN NH2 38 8.032 5.600 5.052 313 HN2 NH2 38 2HN NH2 38 9.221 6.853 5.184 Start of MODEL 6 1 H1 ACE 0 2H1 ACE 0 11.808 -2.750 -6.872 2 H2 ACE 0 3H1 ACE 0 11.793 -1.283 -5.866 3 H3 ACE 0 1H1 ACE 0 13.106 -2.470 -5.688 4 H TRP 1 H TRP 1 12.487 -2.326 -3.419 5 HA TRP 1 HA TRP 1 11.403 -3.195 -1.542 6 HB2 TRP 1 2HB TRP 1 9.066 -3.768 -3.370 7 HB3 TRP 1 1HB TRP 1 9.069 -3.607 -1.585 8 HD1 TRP 1 HD TRP 1 10.441 -0.939 -1.210 9 HE1 TRP 1 1HE TRP 1 9.269 1.352 -1.918 10 HE3 TRP 1 3HE TRP 1 7.064 -2.821 -4.389 11 HZ2 TRP 1 2HZ TRP 1 7.157 2.051 -3.680 12 HZ3 TRP 1 3HZ TRP 1 5.940 -1.433 -5.941 13 HH2 TRP 1 HH TRP 1 5.808 1.098 -5.559 14 HA PRO 2 HA PRO 2 12.515 -7.495 -1.801 15 HB2 PRO 2 2HB PRO 2 11.643 -8.309 0.608 16 HB3 PRO 2 1HB PRO 2 13.039 -7.242 0.463 17 HG2 PRO 2 2HG PRO 2 10.137 -6.479 1.073 18 HG3 PRO 2 1HG PRO 2 11.589 -5.982 1.933 19 HD2 PRO 2 1HD PRO 2 10.504 -4.379 -0.079 20 HD3 PRO 2 2HD PRO 2 12.315 -4.523 0.083 21 HA PRO 3 HA PRO 3 8.960 -9.779 -3.086 22 HB2 PRO 3 2HB PRO 3 9.751 -12.363 -2.639 23 HB3 PRO 3 1HB PRO 3 10.351 -11.390 -3.982 24 HG2 PRO 3 2HG PRO 3 11.660 -11.876 -1.261 25 HG3 PRO 3 1HG PRO 3 12.403 -11.961 -2.857 26 HD2 PRO 3 1HD PRO 3 12.573 -9.639 -1.302 27 HD3 PRO 3 2HD PRO 3 12.383 -9.515 -3.115 28 H ARG 4 H ARG 4 10.295 -10.703 0.155 29 HA ARG 4 HA ARG 4 7.576 -11.364 1.125 30 HB2 ARG 4 2HB ARG 4 10.375 -11.806 2.038 31 HB3 ARG 4 1HB ARG 4 9.024 -11.751 3.234 32 HG2 ARG 4 2HG ARG 4 8.023 -13.712 2.357 33 HG3 ARG 4 1HG ARG 4 8.556 -13.369 0.722 34 HD2 ARG 4 2HD ARG 4 10.885 -13.858 1.588 35 HD3 ARG 4 1HD ARG 4 9.991 -14.631 2.976 36 HE ARG 4 HE ARG 4 8.644 -15.488 0.754 37 HH11 ARG 4 2HH2 ARG 4 12.077 -15.877 1.580 38 HH12 ARG 4 1HH2 ARG 4 12.227 -17.353 0.589 39 HH21 ARG 4 2HH1 ARG 4 8.886 -17.320 -0.501 40 HH22 ARG 4 1HH1 ARG 4 10.465 -18.149 -0.560 41 H SER 5 H SER 5 6.367 -10.383 2.223 42 HA SER 5 HA SER 5 5.226 -8.627 3.176 43 HB2 SER 5 2HB SER 5 6.064 -7.475 4.990 44 HB3 SER 5 1HB SER 5 6.833 -9.032 5.078 45 HG SER 5 HG SER 5 8.676 -7.977 3.891 46 H TYR 6 H TYR 6 4.601 -6.597 2.848 47 HA TYR 6 HA TYR 6 6.363 -4.845 1.095 48 HB2 TYR 6 1HB TYR 6 3.477 -5.360 0.779 49 HB3 TYR 6 2HB TYR 6 4.268 -4.131 0.051 50 HD1 TYR 6 2HD TYR 6 5.848 -4.452 -1.755 51 HD2 TYR 6 1HD TYR 6 3.656 -7.694 0.015 52 HE1 TYR 6 2HE TYR 6 6.322 -5.835 -3.735 53 HE2 TYR 6 1HE TYR 6 4.129 -9.096 -1.970 54 HH TYR 6 HH TYR 6 5.847 -9.049 -4.220 55 H THR 7 H THR 7 6.364 -2.758 1.297 56 HA THR 7 HA THR 7 5.498 -1.630 3.858 57 HB THR 7 HB THR 7 7.244 -0.674 1.587 58 HG1 THR 7 1HG THR 7 7.666 -1.830 4.208 59 HG21 THR 7 3HG2 THR 7 6.886 0.606 4.313 60 HG22 THR 7 1HG2 THR 7 8.098 1.055 3.090 61 HG23 THR 7 2HG2 THR 7 6.367 1.293 2.756 62 H CYS 8 H CYS 8 4.255 0.299 4.023 63 HA CYS 8 HA CYS 8 2.241 0.554 1.918 64 HB2 CYS 8 2HB CYS 8 1.969 0.227 4.628 65 HB3 CYS 8 1HB CYS 8 1.751 1.975 4.423 66 H SER 9 H SER 9 5.106 2.042 3.055 67 HA SER 9 HA SER 9 6.223 4.013 2.737 68 HB2 SER 9 2HB SER 9 5.902 5.553 1.310 69 HB3 SER 9 1HB SER 9 5.227 4.083 0.540 70 HG SER 9 HG SER 9 3.377 5.082 0.319 71 H PHE 10 H PHE 10 2.767 4.968 3.203 72 HA PHE 10 HA PHE 10 3.163 7.008 5.060 73 HB2 PHE 10 1HB PHE 10 0.978 5.203 4.457 74 HB3 PHE 10 2HB PHE 10 0.880 6.097 5.820 75 HD1 PHE 10 1HD PHE 10 1.417 6.521 2.188 76 HD2 PHE 10 2HD PHE 10 -0.315 7.989 5.829 77 HE1 PHE 10 1HE PHE 10 0.100 8.178 0.899 78 HE2 PHE 10 2HE PHE 10 -1.657 9.624 4.542 79 HZ PHE 10 HZ PHE 10 -1.438 9.731 2.073 80 H CYS 11 H CYS 11 2.763 3.418 5.967 81 HA CYS 11 HA CYS 11 3.379 4.411 8.659 82 HB2 CYS 11 2HB CYS 11 2.616 2.202 9.428 83 HB3 CYS 11 1HB CYS 11 1.360 3.096 8.549 84 H LYS 12 H LYS 12 5.361 3.880 6.166 85 HA LYS 12 HA LYS 12 6.805 1.998 5.430 86 HB2 LYS 12 2HB LYS 12 8.855 2.517 6.580 87 HB3 LYS 12 1HB LYS 12 7.972 4.007 6.066 88 HG2 LYS 12 2HG LYS 12 7.873 3.122 8.955 89 HG3 LYS 12 1HG LYS 12 9.265 3.984 8.359 90 HD2 LYS 12 2HD LYS 12 7.361 5.675 7.416 91 HD3 LYS 12 1HD LYS 12 6.459 4.987 8.724 92 HE2 LYS 12 2HE LYS 12 9.218 6.124 9.045 93 HE3 LYS 12 1HE LYS 12 7.685 7.036 9.239 94 HZ1 LYS 12 3HZ LYS 12 8.554 4.738 10.849 95 HZ2 LYS 12 1HZ LYS 12 8.590 6.353 11.314 96 HZ3 LYS 12 2HZ LYS 12 7.117 5.593 11.030 97 H ARG 13 H ARG 13 4.844 0.810 7.242 98 HA ARG 13 HA ARG 13 6.464 -1.296 8.444 99 HB2 ARG 13 2HB ARG 13 3.765 -0.105 8.785 100 HB3 ARG 13 1HB ARG 13 3.763 -1.867 8.862 101 HG2 ARG 13 2HG ARG 13 5.154 -1.897 10.805 102 HG3 ARG 13 1HG ARG 13 5.857 -0.353 10.474 103 HD2 ARG 13 2HD ARG 13 4.425 -0.281 12.359 104 HD3 ARG 13 1HD ARG 13 3.783 0.760 11.046 105 HE ARG 13 HE ARG 13 1.883 -0.389 11.130 106 HH11 ARG 13 2HH2 ARG 13 4.239 -2.555 12.698 107 HH12 ARG 13 1HH2 ARG 13 2.973 -3.745 13.102 108 HH21 ARG 13 2HH1 ARG 13 0.342 -1.898 11.725 109 HH22 ARG 13 1HH1 ARG 13 0.845 -3.385 12.573 110 H GLU 14 H GLU 14 6.404 -3.325 8.063 111 HA GLU 14 HA GLU 14 5.846 -4.164 5.293 112 HB2 GLU 14 2HB GLU 14 7.524 -5.334 7.575 113 HB3 GLU 14 1HB GLU 14 7.337 -6.099 6.022 114 HG2 GLU 14 2HG GLU 14 8.377 -4.176 4.907 115 HG3 GLU 14 1HG GLU 14 8.503 -3.330 6.450 116 H PHE 15 H PHE 15 3.968 -5.014 4.890 117 HA PHE 15 HA PHE 15 2.596 -6.780 6.876 118 HB2 PHE 15 1HB PHE 15 1.698 -5.428 4.431 119 HB3 PHE 15 2HB PHE 15 0.816 -6.576 5.185 120 HD1 PHE 15 1HD PHE 15 2.535 -3.430 6.278 121 HD2 PHE 15 2HD PHE 15 -1.045 -5.799 6.159 122 HE1 PHE 15 1HE PHE 15 1.539 -2.016 8.043 123 HE2 PHE 15 2HE PHE 15 -2.059 -4.357 7.897 124 HZ PHE 15 HZ PHE 15 -0.664 -2.618 9.006 125 H ARG 16 H ARG 16 2.529 -8.895 6.641 126 HA ARG 16 HA ARG 16 3.359 -10.270 4.181 127 HB2 ARG 16 2HB ARG 16 3.019 -12.271 5.440 128 HB3 ARG 16 1HB ARG 16 3.920 -11.094 6.465 129 HG2 ARG 16 2HG ARG 16 0.968 -11.593 6.743 130 HG3 ARG 16 1HG ARG 16 2.216 -12.549 7.606 131 HD2 ARG 16 2HD ARG 16 3.025 -10.479 8.672 132 HD3 ARG 16 1HD ARG 16 1.727 -9.567 7.854 133 HE ARG 16 HE ARG 16 1.439 -11.540 10.024 134 HH11 ARG 16 2HH2 ARG 16 -0.220 -9.239 7.874 135 HH12 ARG 16 1HH2 ARG 16 -1.746 -9.369 8.789 136 HH21 ARG 16 2HH1 ARG 16 -0.516 -11.656 11.139 137 HH22 ARG 16 1HH1 ARG 16 -1.907 -10.690 10.575 138 H SER 17 H SER 17 1.500 -8.589 3.408 139 HA SER 17 HA SER 17 -0.899 -10.200 2.765 140 HB2 SER 17 2HB SER 17 -0.900 -7.516 4.195 141 HB3 SER 17 1HB SER 17 -2.295 -8.159 3.314 142 HG SER 17 HG SER 17 -1.154 -10.016 5.068 143 H ALA 18 H ALA 18 -2.042 -9.454 0.981 144 HA ALA 18 HA ALA 18 -0.669 -7.435 -0.750 145 HB1 ALA 18 1HB ALA 18 -1.650 -8.580 -2.616 146 HB2 ALA 18 2HB ALA 18 -0.592 -9.640 -1.654 147 HB3 ALA 18 3HB ALA 18 -2.360 -9.787 -1.518 148 H GLN 19 H GLN 19 -4.040 -8.743 -0.796 149 HA GLN 19 HA GLN 19 -5.254 -6.306 -1.425 150 HB2 GLN 19 2HB GLN 19 -6.074 -8.854 -1.419 151 HB3 GLN 19 1HB GLN 19 -6.753 -8.376 0.152 152 HG2 GLN 19 2HG GLN 19 -7.493 -6.221 -1.426 153 HG3 GLN 19 1HG GLN 19 -7.569 -7.529 -2.596 154 HE21 GLN 19 2HE2 GLN 19 -8.937 -6.079 0.226 155 HE22 GLN 19 1HE2 GLN 19 -10.349 -7.161 0.363 156 H ALA 20 H ALA 20 -4.990 -7.782 1.879 157 HA ALA 20 HA ALA 20 -6.165 -5.755 3.396 158 HB1 ALA 20 1HB ALA 20 -4.822 -6.528 5.202 159 HB2 ALA 20 2HB ALA 20 -5.505 -7.886 4.278 160 HB3 ALA 20 3HB ALA 20 -3.791 -7.450 4.081 161 H LEU 21 H LEU 21 -2.878 -5.691 1.910 162 HA LEU 21 HA LEU 21 -2.000 -3.315 3.374 163 HB2 LEU 21 2HB LEU 21 -0.524 -5.261 2.435 164 HB3 LEU 21 1HB LEU 21 -0.725 -4.506 0.894 165 HG LEU 21 HG LEU 21 0.172 -2.894 3.239 166 HD11 LEU 21 1HD1 LEU 21 2.487 -3.583 2.490 167 HD12 LEU 21 2HD1 LEU 21 1.546 -4.994 3.028 168 HD13 LEU 21 3HD1 LEU 21 1.752 -4.672 1.290 169 HD21 LEU 21 3HD2 LEU 21 -0.342 -1.655 1.179 170 HD22 LEU 21 1HD2 LEU 21 1.403 -1.635 1.530 171 HD23 LEU 21 2HD2 LEU 21 0.762 -2.710 0.264 172 H GLY 22 H GLY 22 -2.919 -3.985 -0.131 173 HA2 GLY 22 2HA GLY 22 -2.935 -1.395 -1.097 174 HA3 GLY 22 1HA GLY 22 -4.061 -2.642 -1.610 175 H GLY 23 H GLY 23 -5.733 -3.090 0.493 176 HA2 GLY 23 2HA GLY 23 -7.473 -0.852 0.789 177 HA3 GLY 23 1HA GLY 23 -7.468 -2.273 1.783 178 H HIS 24 H HIS 24 -4.729 -1.938 2.878 179 HA HIS 24 HA HIS 24 -5.533 -0.385 5.085 180 HB2 HIS 24 2HB HIS 24 -4.258 -2.212 5.559 181 HB3 HIS 24 1HB HIS 24 -3.024 -1.802 4.327 182 HD1 HIS 24 1HD HIS 24 -3.307 -1.981 7.724 183 HD2 HIS 24 2HD HIS 24 -1.930 1.009 5.177 184 HE1 HIS 24 1HE HIS 24 -1.749 -0.443 9.173 185 H MET 25 H MET 25 -3.211 0.179 2.398 186 HA MET 25 HA MET 25 -2.310 2.771 2.979 187 HB2 MET 25 2HB MET 25 -1.669 0.991 1.130 188 HB3 MET 25 1HB MET 25 -2.888 1.792 0.174 189 HG2 MET 25 2HG MET 25 -1.702 3.813 0.110 190 HG3 MET 25 1HG MET 25 -0.750 3.428 1.539 191 HE1 MET 25 3HE MET 25 1.288 4.338 0.014 192 HE2 MET 25 1HE MET 25 1.762 3.598 -1.533 193 HE3 MET 25 2HE MET 25 0.220 4.478 -1.403 194 H ASN 26 H ASN 26 -5.251 1.794 1.107 195 HA ASN 26 HA ASN 26 -6.226 4.398 0.661 196 HB2 ASN 26 2HB ASN 26 -6.979 2.086 -0.349 197 HB3 ASN 26 1HB ASN 26 -7.972 1.920 1.087 198 HD21 ASN 26 2HD2 ASN 26 -9.782 3.268 1.404 199 HD22 ASN 26 1HD2 ASN 26 -10.434 4.250 0.065 200 H VAL 27 H VAL 27 -6.763 2.278 3.537 201 HA VAL 27 HA VAL 27 -8.586 3.971 4.830 202 HB VAL 27 HB VAL 27 -7.988 1.577 5.248 203 HG11 VAL 27 1HG1 VAL 27 -6.812 1.183 7.353 204 HG12 VAL 27 2HG1 VAL 27 -5.704 1.797 6.105 205 HG13 VAL 27 3HG1 VAL 27 -6.283 2.881 7.391 206 HG21 VAL 27 3HG2 VAL 27 -9.873 2.740 6.088 207 HG22 VAL 27 1HG2 VAL 27 -9.131 1.773 7.384 208 HG23 VAL 27 2HG2 VAL 27 -8.887 3.535 7.338 209 H HIS 28 H HIS 28 -5.116 4.505 4.408 210 HA HIS 28 HA HIS 28 -4.492 6.062 6.568 211 HB2 HIS 28 2HB HIS 28 -3.576 6.171 3.727 212 HB3 HIS 28 1HB HIS 28 -2.890 7.183 5.037 213 HD1 HIS 28 1HD HIS 28 -3.179 4.804 7.121 214 HD2 HIS 28 2HD HIS 28 -1.181 4.721 3.469 215 HE1 HIS 28 1HE HIS 28 -1.384 2.899 7.310 216 H ARG 29 H ARG 29 -5.153 7.622 3.377 217 HA ARG 29 HA ARG 29 -7.396 9.215 4.183 218 HB2 ARG 29 2HB ARG 29 -5.412 10.312 5.507 219 HB3 ARG 29 1HB ARG 29 -4.932 10.914 3.918 220 HG2 ARG 29 2HG ARG 29 -7.793 11.333 4.205 221 HG3 ARG 29 1HG ARG 29 -7.004 11.957 5.628 222 HD2 ARG 29 2HD ARG 29 -6.190 12.678 2.788 223 HD3 ARG 29 1HD ARG 29 -7.233 13.639 3.824 224 HE ARG 29 HE ARG 29 -4.395 13.416 3.914 225 HH11 ARG 29 2HH2 ARG 29 -7.139 14.004 6.108 226 HH12 ARG 29 1HH2 ARG 29 -6.134 14.969 7.223 227 HH21 ARG 29 2HH1 ARG 29 -3.183 14.631 5.371 228 HH22 ARG 29 1HH1 ARG 29 -3.972 15.309 6.820 229 H ARG 30 H ARG 30 -8.355 9.627 2.443 230 HA ARG 30 HA ARG 30 -8.976 9.941 0.277 231 HB2 ARG 30 2HB ARG 30 -7.147 11.827 0.550 232 HB3 ARG 30 1HB ARG 30 -6.155 10.759 -0.452 233 HG2 ARG 30 2HG ARG 30 -8.143 10.711 -2.116 234 HG3 ARG 30 1HG ARG 30 -8.836 12.021 -1.189 235 HD2 ARG 30 2HD ARG 30 -6.914 13.366 -1.543 236 HD3 ARG 30 1HD ARG 30 -6.133 11.996 -2.452 237 HE ARG 30 HE ARG 30 -8.835 12.671 -3.311 238 HH11 ARG 30 2HH2 ARG 30 -5.430 13.303 -4.111 239 HH12 ARG 30 1HH2 ARG 30 -5.849 13.911 -5.735 240 HH21 ARG 30 2HH1 ARG 30 -9.304 13.373 -5.363 241 HH22 ARG 30 1HH1 ARG 30 -7.993 13.947 -6.428 242 H ASP 31 H ASP 31 -9.086 9.078 -1.708 243 HA ASP 31 HA ASP 31 -7.756 6.417 -1.971 244 HB2 ASP 31 2HB ASP 31 -9.701 5.904 -3.415 245 HB3 ASP 31 1HB ASP 31 -9.938 5.957 -1.630 246 H ARG 32 H ARG 32 -5.929 7.122 -3.065 247 HA ARG 32 HA ARG 32 -5.881 8.729 -5.446 248 HB2 ARG 32 2HB ARG 32 -4.007 6.536 -4.464 249 HB3 ARG 32 1HB ARG 32 -3.725 7.489 -5.904 250 HG2 ARG 32 2HG ARG 32 -3.951 9.576 -4.334 251 HG3 ARG 32 1HG ARG 32 -3.757 8.439 -3.025 252 HD2 ARG 32 2HD ARG 32 -1.771 8.721 -5.320 253 HD3 ARG 32 1HD ARG 32 -1.609 9.476 -3.753 254 HE ARG 32 HE ARG 32 -2.000 6.741 -3.345 255 HH11 ARG 32 2HH2 ARG 32 0.483 8.866 -4.763 256 HH12 ARG 32 1HH2 ARG 32 1.799 7.738 -4.339 257 HH21 ARG 32 2HH1 ARG 32 -0.283 5.356 -2.849 258 HH22 ARG 32 1HH1 ARG 32 1.380 5.823 -3.295 259 H ALA 33 H ALA 33 -5.881 8.340 -7.559 260 HA ALA 33 HA ALA 33 -7.759 6.605 -8.699 261 HB1 ALA 33 1HB ALA 33 -6.699 7.169 -10.804 262 HB2 ALA 33 2HB ALA 33 -6.864 8.608 -9.770 263 HB3 ALA 33 3HB ALA 33 -5.282 7.813 -9.942 264 H ARG 34 H ARG 34 -7.871 4.611 -9.398 265 HA ARG 34 HA ARG 34 -5.466 2.889 -9.138 266 HB2 ARG 34 2HB ARG 34 -7.395 2.474 -7.459 267 HB3 ARG 34 1HB ARG 34 -8.421 2.082 -8.812 268 HG2 ARG 34 2HG ARG 34 -5.889 0.549 -8.856 269 HG3 ARG 34 1HG ARG 34 -6.845 0.274 -7.426 270 HD2 ARG 34 2HD ARG 34 -8.002 0.099 -10.226 271 HD3 ARG 34 1HD ARG 34 -7.327 -1.266 -9.344 272 HE ARG 34 HE ARG 34 -9.861 -0.010 -8.959 273 HH11 ARG 34 2HH2 ARG 34 -7.415 -1.942 -7.242 274 HH12 ARG 34 1HH2 ARG 34 -8.590 -2.479 -6.010 275 HH21 ARG 34 2HH1 ARG 34 -11.305 -0.743 -7.375 276 HH22 ARG 34 1HH1 ARG 34 -10.715 -1.824 -6.084 277 H LEU 35 H LEU 35 -4.675 2.201 -10.872 278 HA LEU 35 HA LEU 35 -4.263 1.643 -13.095 279 HB2 LEU 35 2HB LEU 35 -6.662 0.252 -12.412 280 HB3 LEU 35 1HB LEU 35 -6.707 0.746 -14.080 281 HG LEU 35 HG LEU 35 -4.274 -0.601 -12.880 282 HD11 LEU 35 1HD1 LEU 35 -5.201 -2.665 -13.827 283 HD12 LEU 35 2HD1 LEU 35 -6.275 -2.010 -12.569 284 HD13 LEU 35 3HD1 LEU 35 -6.687 -1.801 -14.287 285 HD21 LEU 35 3HD2 LEU 35 -3.928 0.611 -15.005 286 HD22 LEU 35 1HD2 LEU 35 -3.827 -1.153 -15.220 287 HD23 LEU 35 2HD2 LEU 35 -5.291 -0.278 -15.726 288 H ARG 36 H ARG 36 -3.721 3.747 -13.646 289 HA ARG 36 HA ARG 36 -5.698 5.164 -15.371 290 HB2 ARG 36 2HB ARG 36 -4.727 7.256 -14.711 291 HB3 ARG 36 1HB ARG 36 -5.271 6.390 -13.239 292 HG2 ARG 36 2HG ARG 36 -3.195 6.370 -12.369 293 HG3 ARG 36 1HG ARG 36 -2.453 5.890 -13.909 294 HD2 ARG 36 2HD ARG 36 -2.769 8.285 -14.701 295 HD3 ARG 36 1HD ARG 36 -3.261 8.698 -13.046 296 HE ARG 36 HE ARG 36 -0.884 7.347 -12.752 297 HH11 ARG 36 2HH2 ARG 36 -1.745 10.206 -14.681 298 HH12 ARG 36 1HH2 ARG 36 -0.140 10.949 -14.444 299 HH21 ARG 36 2HH1 ARG 36 1.157 8.303 -12.555 300 HH22 ARG 36 1HH1 ARG 36 1.448 9.906 -13.283 301 H LEU 37 H LEU 37 -4.888 6.314 -17.135 302 HA LEU 37 HA LEU 37 -2.434 5.142 -18.281 303 HB2 LEU 37 2HB LEU 37 -4.994 6.075 -19.404 304 HB3 LEU 37 1HB LEU 37 -3.635 6.742 -20.255 305 HG LEU 37 HG LEU 37 -2.711 4.339 -20.326 306 HD11 LEU 37 1HD1 LEU 37 -4.349 2.567 -20.247 307 HD12 LEU 37 2HD1 LEU 37 -4.103 3.324 -18.655 308 HD13 LEU 37 3HD1 LEU 37 -5.561 3.701 -19.604 309 HD21 LEU 37 3HD2 LEU 37 -3.625 5.604 -22.250 310 HD22 LEU 37 1HD2 LEU 37 -4.108 3.893 -22.318 311 HD23 LEU 37 2HD2 LEU 37 -5.274 5.125 -21.781 312 HN1 NH2 38 3HN NH2 38 -1.919 6.328 -16.462 313 HN2 NH2 38 2HN NH2 38 -1.408 5.515 -17.904 Start of MODEL 7 1 H1 ACE 0 2H1 ACE 0 15.668 -9.010 -6.247 2 H2 ACE 0 3H1 ACE 0 14.979 -8.677 -4.641 3 H3 ACE 0 1H1 ACE 0 15.206 -10.357 -5.181 4 H TRP 1 H TRP 1 13.882 -11.235 -6.762 5 HA TRP 1 HA TRP 1 11.190 -9.975 -6.829 6 HB2 TRP 1 2HB TRP 1 12.690 -9.364 -8.906 7 HB3 TRP 1 1HB TRP 1 12.287 -11.040 -9.395 8 HD1 TRP 1 HD TRP 1 10.219 -11.196 -10.754 9 HE1 TRP 1 1HE TRP 1 7.948 -9.831 -11.095 10 HE3 TRP 1 3HE TRP 1 10.895 -7.775 -7.166 11 HZ2 TRP 1 2HZ TRP 1 6.790 -7.548 -9.874 12 HZ3 TRP 1 3HZ TRP 1 9.624 -5.781 -7.121 13 HH2 TRP 1 HH TRP 1 7.396 -5.634 -8.380 14 HA PRO 2 HA PRO 2 11.393 -14.606 -6.209 15 HB2 PRO 2 2HB PRO 2 10.516 -14.826 -3.669 16 HB3 PRO 2 1HB PRO 2 12.218 -14.545 -4.038 17 HG2 PRO 2 2HG PRO 2 10.106 -12.532 -3.169 18 HG3 PRO 2 1HG PRO 2 11.776 -12.676 -2.620 19 HD2 PRO 2 1HD PRO 2 10.982 -10.880 -4.640 20 HD3 PRO 2 2HD PRO 2 12.646 -11.603 -4.587 21 HA PRO 3 HA PRO 3 7.147 -14.802 -7.275 22 HB2 PRO 3 2HB PRO 3 6.658 -17.478 -7.219 23 HB3 PRO 3 1HB PRO 3 7.714 -16.739 -8.420 24 HG2 PRO 3 2HG PRO 3 8.505 -18.088 -5.787 25 HG3 PRO 3 1HG PRO 3 9.178 -18.369 -7.390 26 HD2 PRO 3 1HD PRO 3 10.363 -16.552 -5.604 27 HD3 PRO 3 2HD PRO 3 10.349 -16.205 -7.397 28 H ARG 4 H ARG 4 7.398 -13.923 -4.664 29 HA ARG 4 HA ARG 4 4.777 -14.400 -3.596 30 HB2 ARG 4 2HB ARG 4 6.888 -16.111 -2.630 31 HB3 ARG 4 1HB ARG 4 6.404 -14.972 -1.339 32 HG2 ARG 4 2HG ARG 4 4.178 -15.701 -1.348 33 HG3 ARG 4 1HG ARG 4 4.305 -16.363 -3.008 34 HD2 ARG 4 2HD ARG 4 4.133 -18.247 -1.671 35 HD3 ARG 4 1HD ARG 4 5.898 -18.090 -1.962 36 HE ARG 4 HE ARG 4 6.194 -17.994 0.245 37 HH11 ARG 4 2HH2 ARG 4 2.980 -16.552 -0.172 38 HH12 ARG 4 1HH2 ARG 4 2.604 -16.700 1.566 39 HH21 ARG 4 2HH1 ARG 4 5.682 -18.100 2.440 40 HH22 ARG 4 1HH1 ARG 4 4.081 -17.540 2.992 41 H SER 5 H SER 5 6.463 -12.176 -4.556 42 HA SER 5 HA SER 5 5.662 -10.216 -2.590 43 HB2 SER 5 2HB SER 5 7.774 -9.309 -2.026 44 HB3 SER 5 1HB SER 5 7.757 -11.016 -1.522 45 HG SER 5 HG SER 5 8.739 -10.224 -4.111 46 H TYR 6 H TYR 6 5.395 -8.306 -3.474 47 HA TYR 6 HA TYR 6 6.630 -7.561 -6.027 48 HB2 TYR 6 1HB TYR 6 3.719 -7.971 -5.685 49 HB3 TYR 6 2HB TYR 6 4.342 -7.042 -6.874 50 HD1 TYR 6 2HD TYR 6 4.089 -10.504 -5.675 51 HD2 TYR 6 1HD TYR 6 4.988 -7.892 -8.927 52 HE1 TYR 6 2HE TYR 6 4.652 -12.459 -7.070 53 HE2 TYR 6 1HE TYR 6 5.750 -9.820 -10.293 54 HH TYR 6 HH TYR 6 6.172 -12.995 -9.313 55 H THR 7 H THR 7 6.087 -5.312 -6.652 56 HA THR 7 HA THR 7 5.929 -3.499 -4.311 57 HB THR 7 HB THR 7 6.843 -1.835 -5.942 58 HG1 THR 7 1HG THR 7 7.642 -2.687 -7.947 59 HG21 THR 7 3HG2 THR 7 8.461 -4.387 -5.734 60 HG22 THR 7 1HG2 THR 7 9.079 -2.756 -6.090 61 HG23 THR 7 2HG2 THR 7 8.371 -3.112 -4.496 62 H CYS 8 H CYS 8 4.692 -1.412 -4.606 63 HA CYS 8 HA CYS 8 2.094 -2.066 -5.766 64 HB2 CYS 8 2HB CYS 8 2.787 -1.035 -3.318 65 HB3 CYS 8 1HB CYS 8 2.289 0.407 -4.225 66 H SER 9 H SER 9 4.905 -0.676 -6.821 67 HA SER 9 HA SER 9 5.711 0.974 -8.203 68 HB2 SER 9 2HB SER 9 4.728 1.741 -9.938 69 HB3 SER 9 1HB SER 9 3.987 0.130 -9.675 70 HG SER 9 HG SER 9 2.065 1.026 -9.467 71 H PHE 10 H PHE 10 2.615 2.279 -6.965 72 HA PHE 10 HA PHE 10 3.418 4.884 -6.678 73 HB2 PHE 10 1HB PHE 10 1.257 3.241 -6.131 74 HB3 PHE 10 2HB PHE 10 1.525 4.030 -4.726 75 HD1 PHE 10 1HD PHE 10 1.163 6.464 -4.482 76 HD2 PHE 10 2HD PHE 10 0.167 4.174 -7.969 77 HE1 PHE 10 1HE PHE 10 -0.506 8.183 -5.135 78 HE2 PHE 10 2HE PHE 10 -1.513 5.875 -8.614 79 HZ PHE 10 HZ PHE 10 -1.846 7.887 -7.203 80 H CYS 11 H CYS 11 3.686 2.291 -4.055 81 HA CYS 11 HA CYS 11 5.228 4.336 -2.601 82 HB2 CYS 11 2HB CYS 11 4.785 3.040 -0.577 83 HB3 CYS 11 1HB CYS 11 3.288 3.599 -1.347 84 H LYS 12 H LYS 12 6.013 2.309 -4.919 85 HA LYS 12 HA LYS 12 6.992 0.157 -5.206 86 HB2 LYS 12 2HB LYS 12 9.350 0.832 -5.437 87 HB3 LYS 12 1HB LYS 12 8.504 2.337 -5.554 88 HG2 LYS 12 2HG LYS 12 8.866 2.629 -3.084 89 HG3 LYS 12 1HG LYS 12 9.971 1.219 -3.204 90 HD2 LYS 12 2HD LYS 12 11.188 2.507 -4.991 91 HD3 LYS 12 1HD LYS 12 10.220 3.931 -4.476 92 HE2 LYS 12 2HE LYS 12 11.040 3.236 -2.018 93 HE3 LYS 12 1HE LYS 12 12.300 2.361 -2.844 94 HZ1 LYS 12 3HZ LYS 12 11.782 5.189 -2.879 95 HZ2 LYS 12 1HZ LYS 12 13.382 4.176 -2.962 96 HZ3 LYS 12 2HZ LYS 12 12.212 4.862 -3.956 97 H ARG 13 H ARG 13 6.019 0.287 -2.270 98 HA ARG 13 HA ARG 13 7.916 -1.176 -0.813 99 HB2 ARG 13 2HB ARG 13 5.807 0.290 -0.034 100 HB3 ARG 13 1HB ARG 13 4.893 -1.163 -0.244 101 HG2 ARG 13 2HG ARG 13 5.439 -1.595 1.892 102 HG3 ARG 13 1HG ARG 13 7.018 -2.055 1.315 103 HD2 ARG 13 2HD ARG 13 7.644 -0.505 2.858 104 HD3 ARG 13 1HD ARG 13 7.446 0.599 1.498 105 HE ARG 13 HE ARG 13 4.949 0.384 2.689 106 HH11 ARG 13 2HH2 ARG 13 8.097 1.853 3.425 107 HH12 ARG 13 1HH2 ARG 13 7.399 2.907 4.684 108 HH21 ARG 13 2HH1 ARG 13 4.121 1.773 4.288 109 HH22 ARG 13 1HH1 ARG 13 5.236 2.866 5.151 110 H GLU 14 H GLU 14 8.288 -3.231 -0.507 111 HA GLU 14 HA GLU 14 7.124 -5.360 -2.128 112 HB2 GLU 14 2HB GLU 14 9.302 -5.130 -0.082 113 HB3 GLU 14 1HB GLU 14 8.646 -6.702 -0.501 114 HG2 GLU 14 2HG GLU 14 9.374 -4.887 -2.782 115 HG3 GLU 14 1HG GLU 14 10.681 -5.612 -1.855 116 H PHE 15 H PHE 15 5.315 -6.224 -1.821 117 HA PHE 15 HA PHE 15 4.240 -6.821 0.900 118 HB2 PHE 15 1HB PHE 15 2.909 -6.758 -1.734 119 HB3 PHE 15 2HB PHE 15 2.185 -7.103 -0.312 120 HD1 PHE 15 2HD PHE 15 3.750 -4.462 -2.263 121 HD2 PHE 15 1HD PHE 15 1.391 -5.439 1.195 122 HE1 PHE 15 2HE PHE 15 3.437 -2.053 -1.798 123 HE2 PHE 15 1HE PHE 15 1.112 -3.028 1.680 124 HZ PHE 15 HZ PHE 15 2.249 -1.338 0.233 125 H ARG 16 H ARG 16 3.167 -8.923 1.125 126 HA ARG 16 HA ARG 16 4.395 -11.075 -0.527 127 HB2 ARG 16 2HB ARG 16 3.665 -10.996 2.459 128 HB3 ARG 16 1HB ARG 16 4.243 -12.431 1.623 129 HG2 ARG 16 2HG ARG 16 6.398 -11.454 1.228 130 HG3 ARG 16 1HG ARG 16 5.835 -9.842 1.670 131 HD2 ARG 16 2HD ARG 16 5.226 -11.047 3.950 132 HD3 ARG 16 1HD ARG 16 6.499 -12.179 3.397 133 HE ARG 16 HE ARG 16 8.078 -10.532 3.696 134 HH11 ARG 16 2HH2 ARG 16 4.904 -8.931 3.915 135 HH12 ARG 16 1HH2 ARG 16 5.638 -7.355 4.314 136 HH21 ARG 16 2HH1 ARG 16 8.938 -8.516 4.274 137 HH22 ARG 16 1HH1 ARG 16 7.840 -7.129 4.511 138 H SER 17 H SER 17 1.951 -9.839 -1.305 139 HA SER 17 HA SER 17 0.173 -12.137 -1.628 140 HB2 SER 17 2HB SER 17 -1.754 -11.108 -0.474 141 HB3 SER 17 1HB SER 17 -0.524 -11.781 0.595 142 HG SER 17 HG SER 17 -0.674 -9.873 1.514 143 H ALA 18 H ALA 18 -1.026 -11.997 -3.303 144 HA ALA 18 HA ALA 18 -0.816 -9.918 -5.167 145 HB1 ALA 18 1HB ALA 18 -2.502 -11.169 -6.423 146 HB2 ALA 18 2HB ALA 18 -1.200 -12.204 -5.788 147 HB3 ALA 18 3HB ALA 18 -2.793 -12.190 -4.995 148 H GLN 19 H GLN 19 -3.786 -10.813 -3.241 149 HA GLN 19 HA GLN 19 -5.315 -8.528 -4.166 150 HB2 GLN 19 2HB GLN 19 -5.773 -10.503 -1.893 151 HB3 GLN 19 1HB GLN 19 -6.895 -9.238 -2.348 152 HG2 GLN 19 2HG GLN 19 -7.765 -10.582 -3.885 153 HG3 GLN 19 1HG GLN 19 -6.211 -10.635 -4.739 154 HE21 GLN 19 2HE2 GLN 19 -4.921 -12.463 -4.602 155 HE22 GLN 19 1HE2 GLN 19 -5.381 -13.910 -3.666 156 H ALA 20 H ALA 20 -3.736 -9.061 -0.941 157 HA ALA 20 HA ALA 20 -4.295 -6.474 -0.039 158 HB1 ALA 20 1HB ALA 20 -2.591 -6.903 1.633 159 HB2 ALA 20 2HB ALA 20 -3.748 -8.240 1.440 160 HB3 ALA 20 3HB ALA 20 -2.113 -8.373 0.751 161 H LEU 21 H LEU 21 -1.932 -7.328 -2.518 162 HA LEU 21 HA LEU 21 -0.736 -4.662 -2.401 163 HB2 LEU 21 2HB LEU 21 0.312 -7.005 -3.138 164 HB3 LEU 21 1HB LEU 21 -0.431 -6.645 -4.664 165 HG LEU 21 HG LEU 21 1.306 -4.552 -3.347 166 HD11 LEU 21 1HD1 LEU 21 3.151 -5.666 -4.550 167 HD12 LEU 21 2HD1 LEU 21 2.453 -6.780 -3.351 168 HD13 LEU 21 3HD1 LEU 21 2.046 -6.959 -5.075 169 HD21 LEU 21 3HD2 LEU 21 0.001 -3.899 -5.318 170 HD22 LEU 21 1HD2 LEU 21 1.754 -3.935 -5.622 171 HD23 LEU 21 2HD2 LEU 21 0.720 -5.252 -6.224 172 H GLY 22 H GLY 22 -2.824 -6.460 -4.880 173 HA2 GLY 22 2HA GLY 22 -3.378 -4.312 -6.571 174 HA3 GLY 22 1HA GLY 22 -4.479 -5.632 -6.262 175 H GLY 23 H GLY 23 -5.275 -5.320 -3.649 176 HA2 GLY 23 2HA GLY 23 -7.092 -3.115 -3.574 177 HA3 GLY 23 1HA GLY 23 -6.656 -4.159 -2.247 178 H HIS 24 H HIS 24 -3.775 -3.548 -2.084 179 HA HIS 24 HA HIS 24 -4.005 -1.202 -0.529 180 HB2 HIS 24 2HB HIS 24 -2.536 -2.830 0.185 181 HB3 HIS 24 1HB HIS 24 -1.698 -2.892 -1.397 182 HD1 HIS 24 1HD HIS 24 -1.164 -1.789 1.822 183 HD2 HIS 24 2HD HIS 24 -0.593 -0.040 -1.913 184 HE1 HIS 24 1HE HIS 24 0.594 0.131 2.170 185 H MET 25 H MET 25 -2.616 -1.852 -3.829 186 HA MET 25 HA MET 25 -1.827 0.745 -4.530 187 HB2 MET 25 2HB MET 25 -1.883 -1.669 -5.782 188 HB3 MET 25 1HB MET 25 -3.152 -0.773 -6.651 189 HG2 MET 25 2HG MET 25 -1.130 1.108 -6.300 190 HG3 MET 25 1HG MET 25 -0.250 -0.412 -6.668 191 HE1 MET 25 3HE MET 25 -1.886 2.659 -7.998 192 HE2 MET 25 1HE MET 25 -2.752 2.173 -9.475 193 HE3 MET 25 2HE MET 25 -3.372 1.687 -7.880 194 H ASN 26 H ASN 26 -5.079 -0.775 -4.985 195 HA ASN 26 HA ASN 26 -6.324 1.544 -6.029 196 HB2 ASN 26 2HB ASN 26 -7.107 -0.971 -5.981 197 HB3 ASN 26 1HB ASN 26 -7.735 -0.598 -4.378 198 HD21 ASN 26 2HD2 ASN 26 -7.900 0.213 -7.824 199 HD22 ASN 26 1HD2 ASN 26 -9.528 0.939 -7.762 200 H VAL 27 H VAL 27 -5.952 0.579 -2.580 201 HA VAL 27 HA VAL 27 -7.388 2.710 -1.506 202 HB VAL 27 HB VAL 27 -6.499 0.571 -0.501 203 HG11 VAL 27 1HG1 VAL 27 -4.780 0.921 1.198 204 HG12 VAL 27 2HG1 VAL 27 -4.099 1.051 -0.441 205 HG13 VAL 27 3HG1 VAL 27 -4.410 2.521 0.513 206 HG21 VAL 27 3HG2 VAL 27 -8.193 1.963 0.383 207 HG22 VAL 27 1HG2 VAL 27 -7.052 1.507 1.671 208 HG23 VAL 27 2HG2 VAL 27 -6.992 3.140 0.966 209 H HIS 28 H HIS 28 -4.200 2.951 -3.081 210 HA HIS 28 HA HIS 28 -3.242 5.224 -1.947 211 HB2 HIS 28 2HB HIS 28 -3.159 4.310 -4.793 212 HB3 HIS 28 1HB HIS 28 -2.238 5.705 -4.147 213 HD1 HIS 28 1HD HIS 28 -1.603 4.302 -1.433 214 HD2 HIS 28 2HD HIS 28 -0.916 2.721 -5.223 215 HE1 HIS 28 1HE HIS 28 0.322 2.538 -1.155 216 H ARG 29 H ARG 29 -3.160 7.433 -3.430 217 HA ARG 29 HA ARG 29 -4.284 9.483 -3.554 218 HB2 ARG 29 2HB ARG 29 -5.847 7.652 -5.409 219 HB3 ARG 29 1HB ARG 29 -6.400 9.268 -5.127 220 HG2 ARG 29 2HG ARG 29 -3.782 9.766 -5.673 221 HG3 ARG 29 1HG ARG 29 -4.075 8.315 -6.637 222 HD2 ARG 29 2HD ARG 29 -6.165 10.448 -6.674 223 HD3 ARG 29 1HD ARG 29 -4.621 10.750 -7.538 224 HE ARG 29 HE ARG 29 -5.236 9.301 -9.140 225 HH11 ARG 29 2HH2 ARG 29 -7.562 8.658 -6.510 226 HH12 ARG 29 1HH2 ARG 29 -8.628 7.741 -7.607 227 HH21 ARG 29 2HH1 ARG 29 -6.605 8.118 -10.429 228 HH22 ARG 29 1HH1 ARG 29 -8.105 7.445 -9.739 229 H ARG 30 H ARG 30 -4.492 9.174 -1.203 230 HA ARG 30 HA ARG 30 -7.065 10.370 -0.520 231 HB2 ARG 30 2HB ARG 30 -6.982 7.612 -0.235 232 HB3 ARG 30 1HB ARG 30 -6.429 8.175 1.345 233 HG2 ARG 30 2HG ARG 30 -8.764 8.106 1.580 234 HG3 ARG 30 1HG ARG 30 -8.456 9.818 1.227 235 HD2 ARG 30 2HD ARG 30 -8.834 9.156 -1.283 236 HD3 ARG 30 1HD ARG 30 -9.545 7.678 -0.651 237 HE ARG 30 HE ARG 30 -10.662 9.923 0.662 238 HH11 ARG 30 2HH2 ARG 30 -10.912 7.952 -2.267 239 HH12 ARG 30 1HH2 ARG 30 -12.494 8.644 -2.714 240 HH21 ARG 30 2HH1 ARG 30 -12.702 10.765 0.066 241 HH22 ARG 30 1HH1 ARG 30 -13.477 10.185 -1.433 242 H ASP 31 H ASP 31 -6.331 12.142 0.478 243 HA ASP 31 HA ASP 31 -4.199 11.841 2.562 244 HB2 ASP 31 2HB ASP 31 -3.667 12.941 0.155 245 HB3 ASP 31 1HB ASP 31 -4.264 14.360 1.018 246 H ARG 32 H ARG 32 -5.764 11.728 4.158 247 HA ARG 32 HA ARG 32 -6.613 14.209 5.346 248 HB2 ARG 32 2HB ARG 32 -8.570 12.886 3.567 249 HB3 ARG 32 1HB ARG 32 -9.135 12.898 5.203 250 HG2 ARG 32 2HG ARG 32 -8.196 15.369 3.714 251 HG3 ARG 32 1HG ARG 32 -9.858 14.868 3.935 252 HD2 ARG 32 2HD ARG 32 -9.203 14.879 6.510 253 HD3 ARG 32 1HD ARG 32 -7.928 15.967 5.946 254 HE ARG 32 HE ARG 32 -9.484 17.572 5.569 255 HH11 ARG 32 2HH2 ARG 32 -11.270 14.502 5.766 256 HH12 ARG 32 1HH2 ARG 32 -12.853 15.325 5.748 257 HH21 ARG 32 2HH1 ARG 32 -11.535 18.562 5.560 258 HH22 ARG 32 1HH1 ARG 32 -12.997 17.542 5.635 259 H ALA 33 H ALA 33 -5.373 13.465 7.011 260 HA ALA 33 HA ALA 33 -6.729 11.971 9.049 261 HB1 ALA 33 1HB ALA 33 -5.045 10.202 9.323 262 HB2 ALA 33 2HB ALA 33 -5.880 10.039 7.760 263 HB3 ALA 33 3HB ALA 33 -4.237 10.720 7.825 264 H ARG 34 H ARG 34 -5.923 12.502 11.018 265 HA ARG 34 HA ARG 34 -3.234 13.412 11.552 266 HB2 ARG 34 2HB ARG 34 -4.242 15.542 10.533 267 HB3 ARG 34 1HB ARG 34 -5.498 15.502 11.727 268 HG2 ARG 34 2HG ARG 34 -3.991 16.985 12.685 269 HG3 ARG 34 1HG ARG 34 -3.477 15.520 13.463 270 HD2 ARG 34 2HD ARG 34 -1.486 15.963 12.764 271 HD3 ARG 34 1HD ARG 34 -2.040 15.538 11.105 272 HE ARG 34 HE ARG 34 -2.908 18.143 11.630 273 HH11 ARG 34 2HH2 ARG 34 0.235 16.603 11.002 274 HH12 ARG 34 1HH2 ARG 34 0.976 18.149 10.508 275 HH21 ARG 34 2HH1 ARG 34 -1.927 20.054 10.986 276 HH22 ARG 34 1HH1 ARG 34 -0.211 20.042 10.497 277 H LEU 35 H LEU 35 -3.406 11.642 12.949 278 HA LEU 35 HA LEU 35 -3.871 10.438 14.889 279 HB2 LEU 35 2HB LEU 35 -4.333 13.226 15.987 280 HB3 LEU 35 1HB LEU 35 -4.077 11.790 16.924 281 HG LEU 35 HG LEU 35 -2.048 12.733 14.885 282 HD11 LEU 35 1HD1 LEU 35 -0.915 13.793 16.765 283 HD12 LEU 35 2HD1 LEU 35 -2.508 14.534 16.482 284 HD13 LEU 35 3HD1 LEU 35 -2.283 13.397 17.832 285 HD21 LEU 35 3HD2 LEU 35 -1.846 10.391 15.636 286 HD22 LEU 35 1HD2 LEU 35 -0.527 11.411 16.260 287 HD23 LEU 35 2HD2 LEU 35 -1.870 10.940 17.329 288 H ARG 36 H ARG 36 -5.597 10.271 16.826 289 HA ARG 36 HA ARG 36 -8.332 10.377 15.627 290 HB2 ARG 36 2HB ARG 36 -6.931 8.300 17.338 291 HB3 ARG 36 1HB ARG 36 -8.647 8.536 17.550 292 HG2 ARG 36 2HG ARG 36 -7.855 8.299 14.704 293 HG3 ARG 36 1HG ARG 36 -7.509 6.884 15.675 294 HD2 ARG 36 2HD ARG 36 -9.743 6.584 14.838 295 HD3 ARG 36 1HD ARG 36 -9.962 7.017 16.508 296 HE ARG 36 HE ARG 36 -10.001 9.303 14.803 297 HH11 ARG 36 2HH2 ARG 36 -11.992 6.694 16.169 298 HH12 ARG 36 1HH2 ARG 36 -13.516 7.512 15.731 299 HH21 ARG 36 2HH1 ARG 36 -11.987 10.334 14.350 300 HH22 ARG 36 1HH1 ARG 36 -13.513 9.496 14.742 301 H LEU 37 H LEU 37 -8.804 12.385 16.173 302 HA LEU 37 HA LEU 37 -9.731 14.042 17.381 303 HB2 LEU 37 2HB LEU 37 -10.049 11.905 19.400 304 HB3 LEU 37 1HB LEU 37 -10.427 13.621 19.767 305 HG LEU 37 HG LEU 37 -11.909 13.528 17.661 306 HD11 LEU 37 1HD1 LEU 37 -12.839 11.374 17.066 307 HD12 LEU 37 2HD1 LEU 37 -11.104 11.476 16.682 308 HD13 LEU 37 3HD1 LEU 37 -11.647 10.560 18.108 309 HD21 LEU 37 3HD2 LEU 37 -12.751 13.634 19.991 310 HD22 LEU 37 1HD2 LEU 37 -13.772 12.573 18.991 311 HD23 LEU 37 2HD2 LEU 37 -12.598 11.866 20.127 312 HN1 NH2 38 3HN NH2 38 -8.661 13.342 17.013 313 HN2 NH2 38 2HN NH2 38 -9.844 14.323 17.811 Start of MODEL 8 1 H1 ACE 0 2H1 ACE 0 14.144 -6.102 -6.332 2 H2 ACE 0 3H1 ACE 0 14.992 -6.518 -7.841 3 H3 ACE 0 1H1 ACE 0 14.157 -4.953 -7.691 4 H TRP 1 H TRP 1 11.791 -5.499 -6.655 5 HA TRP 1 HA TRP 1 9.660 -6.255 -7.222 6 HB2 TRP 1 2HB TRP 1 10.100 -5.325 -9.396 7 HB3 TRP 1 1HB TRP 1 11.054 -6.770 -9.859 8 HD1 TRP 1 HD TRP 1 9.769 -8.351 -11.266 9 HE1 TRP 1 1HE TRP 1 7.230 -9.100 -11.620 10 HE3 TRP 1 3HE TRP 1 7.705 -5.615 -7.620 11 HZ2 TRP 1 2HZ TRP 1 4.766 -8.449 -10.371 12 HZ3 TRP 1 3HZ TRP 1 5.372 -5.214 -7.562 13 HH2 TRP 1 HH TRP 1 3.762 -6.739 -8.845 14 HA PRO 2 HA PRO 2 10.966 -10.563 -6.169 15 HB2 PRO 2 2HB PRO 2 9.913 -10.676 -3.693 16 HB3 PRO 2 1HB PRO 2 11.460 -9.875 -3.962 17 HG2 PRO 2 2HG PRO 2 8.690 -8.604 -3.711 18 HG3 PRO 2 1HG PRO 2 10.185 -8.114 -2.919 19 HD2 PRO 2 1HD PRO 2 9.310 -6.936 -5.317 20 HD3 PRO 2 2HD PRO 2 11.081 -7.130 -4.949 21 HA PRO 3 HA PRO 3 6.991 -12.168 -7.284 22 HB2 PRO 3 2HB PRO 3 7.350 -14.837 -6.779 23 HB3 PRO 3 1HB PRO 3 8.087 -14.024 -8.159 24 HG2 PRO 3 2HG PRO 3 9.338 -14.653 -5.441 25 HG3 PRO 3 1HG PRO 3 10.028 -14.910 -7.042 26 HD2 PRO 3 1HD PRO 3 10.605 -12.603 -5.543 27 HD3 PRO 3 2HD PRO 3 10.460 -12.516 -7.362 28 H ARG 4 H ARG 4 8.308 -13.165 -4.088 29 HA ARG 4 HA ARG 4 5.595 -13.512 -2.967 30 HB2 ARG 4 2HB ARG 4 8.371 -14.148 -1.810 31 HB3 ARG 4 1HB ARG 4 6.851 -14.509 -1.036 32 HG2 ARG 4 2HG ARG 4 6.290 -16.168 -2.680 33 HG3 ARG 4 1HG ARG 4 7.546 -15.631 -3.774 34 HD2 ARG 4 2HD ARG 4 8.628 -17.465 -2.798 35 HD3 ARG 4 1HD ARG 4 9.148 -16.263 -1.672 36 HE ARG 4 HE ARG 4 7.915 -17.201 -0.069 37 HH11 ARG 4 2HH2 ARG 4 6.668 -18.498 -3.135 38 HH12 ARG 4 1HH2 ARG 4 5.833 -19.847 -2.320 39 HH21 ARG 4 2HH1 ARG 4 6.828 -18.950 0.908 40 HH22 ARG 4 1HH1 ARG 4 5.920 -20.093 -0.117 41 H SER 5 H SER 5 4.751 -12.206 -1.589 42 HA SER 5 HA SER 5 4.148 -10.246 -0.531 43 HB2 SER 5 2HB SER 5 5.266 -9.394 1.068 44 HB3 SER 5 1HB SER 5 6.051 -11.002 0.940 45 HG SER 5 HG SER 5 7.796 -9.973 -0.213 46 H TYR 6 H TYR 6 3.408 -8.567 -1.472 47 HA TYR 6 HA TYR 6 5.235 -6.819 -3.082 48 HB2 TYR 6 1HB TYR 6 2.386 -7.433 -3.534 49 HB3 TYR 6 2HB TYR 6 3.250 -6.317 -4.355 50 HD1 TYR 6 1HD TYR 6 5.466 -7.184 -5.501 51 HD2 TYR 6 2HD TYR 6 2.012 -9.536 -4.513 52 HE1 TYR 6 1HE TYR 6 5.972 -8.697 -7.373 53 HE2 TYR 6 2HE TYR 6 2.510 -11.059 -6.388 54 HH TYR 6 HH TYR 6 4.933 -11.414 -8.283 55 H THR 7 H THR 7 5.158 -4.749 -2.979 56 HA THR 7 HA THR 7 4.082 -3.466 -0.581 57 HB THR 7 HB THR 7 5.923 -2.649 -2.829 58 HG1 THR 7 1HG THR 7 6.295 -3.493 -0.075 59 HG21 THR 7 3HG2 THR 7 5.404 -1.160 -0.239 60 HG22 THR 7 1HG2 THR 7 6.672 -0.790 -1.432 61 HG23 THR 7 2HG2 THR 7 4.956 -0.613 -1.872 62 H CYS 8 H CYS 8 2.816 -1.546 -0.614 63 HA CYS 8 HA CYS 8 0.894 -1.468 -2.818 64 HB2 CYS 8 2HB CYS 8 0.518 -1.600 -0.098 65 HB3 CYS 8 1HB CYS 8 0.266 0.120 -0.454 66 H SER 9 H SER 9 3.674 0.103 -1.656 67 HA SER 9 HA SER 9 4.838 2.026 -2.029 68 HB2 SER 9 2HB SER 9 4.602 3.476 -3.600 69 HB3 SER 9 1HB SER 9 3.987 1.943 -4.294 70 HG SER 9 HG SER 9 2.118 2.869 -4.669 71 H PHE 10 H PHE 10 1.397 2.938 -1.869 72 HA PHE 10 HA PHE 10 1.633 5.145 -0.290 73 HB2 PHE 10 1HB PHE 10 -0.290 3.494 -1.411 74 HB3 PHE 10 2HB PHE 10 -0.754 3.637 0.148 75 HD1 PHE 10 1HD PHE 10 -1.495 5.787 1.121 76 HD2 PHE 10 2HD PHE 10 -0.643 5.128 -3.034 77 HE1 PHE 10 1HE PHE 10 -3.036 7.636 0.511 78 HE2 PHE 10 2HE PHE 10 -2.134 7.015 -3.645 79 HZ PHE 10 HZ PHE 10 -3.436 8.169 -1.866 80 H CYS 11 H CYS 11 1.231 1.690 0.960 81 HA CYS 11 HA CYS 11 1.622 2.903 3.615 82 HB2 CYS 11 2HB CYS 11 0.661 0.887 4.558 83 HB3 CYS 11 1HB CYS 11 -0.468 1.645 3.418 84 H LYS 12 H LYS 12 3.712 2.164 1.353 85 HA LYS 12 HA LYS 12 5.101 0.296 0.718 86 HB2 LYS 12 2HB LYS 12 7.128 0.954 1.767 87 HB3 LYS 12 1HB LYS 12 6.101 2.427 1.764 88 HG2 LYS 12 2HG LYS 12 5.526 1.812 4.207 89 HG3 LYS 12 1HG LYS 12 6.862 0.675 4.129 90 HD2 LYS 12 2HD LYS 12 8.334 2.655 3.376 91 HD3 LYS 12 1HD LYS 12 6.994 3.696 3.819 92 HE2 LYS 12 2HE LYS 12 8.134 3.688 5.817 93 HE3 LYS 12 1HE LYS 12 7.126 2.275 6.105 94 HZ1 LYS 12 3HZ LYS 12 9.886 2.348 5.231 95 HZ2 LYS 12 1HZ LYS 12 8.841 0.937 5.992 96 HZ3 LYS 12 2HZ LYS 12 9.567 1.741 4.706 97 H ARG 13 H ARG 13 3.062 -0.865 2.601 98 HA ARG 13 HA ARG 13 4.622 -2.864 3.979 99 HB2 ARG 13 2HB ARG 13 2.648 -1.749 4.984 100 HB3 ARG 13 1HB ARG 13 1.623 -2.395 3.662 101 HG2 ARG 13 2HG ARG 13 2.098 -4.730 4.513 102 HG3 ARG 13 1HG ARG 13 3.010 -4.061 5.832 103 HD2 ARG 13 2HD ARG 13 0.212 -3.121 5.406 104 HD3 ARG 13 1HD ARG 13 0.540 -4.733 6.115 105 HE ARG 13 HE ARG 13 0.716 -2.201 7.395 106 HH11 ARG 13 2HH2 ARG 13 2.510 -5.272 7.379 107 HH12 ARG 13 1HH2 ARG 13 2.927 -5.124 9.107 108 HH21 ARG 13 2HH1 ARG 13 1.292 -2.076 9.585 109 HH22 ARG 13 1HH1 ARG 13 2.266 -3.386 10.306 110 H GLU 14 H GLU 14 4.704 -4.892 3.708 111 HA GLU 14 HA GLU 14 4.390 -6.017 0.982 112 HB2 GLU 14 2HB GLU 14 5.675 -7.840 1.786 113 HB3 GLU 14 1HB GLU 14 6.499 -6.241 1.850 114 HG2 GLU 14 2HG GLU 14 5.302 -7.422 4.369 115 HG3 GLU 14 1HG GLU 14 6.866 -7.964 3.811 116 H PHE 15 H PHE 15 2.590 -6.874 0.442 117 HA PHE 15 HA PHE 15 1.088 -8.604 2.350 118 HB2 PHE 15 1HB PHE 15 0.276 -7.443 -0.244 119 HB3 PHE 15 2HB PHE 15 -0.683 -8.286 0.774 120 HD1 PHE 15 2HD PHE 15 -1.610 -7.353 2.808 121 HD2 PHE 15 1HD PHE 15 0.879 -5.072 0.143 122 HE1 PHE 15 2HE PHE 15 -2.212 -5.274 4.017 123 HE2 PHE 15 1HE PHE 15 0.170 -2.991 1.270 124 HZ PHE 15 HZ PHE 15 -1.191 -3.113 3.333 125 H ARG 16 H ARG 16 1.170 -10.741 2.127 126 HA ARG 16 HA ARG 16 2.185 -12.130 -0.186 127 HB2 ARG 16 2HB ARG 16 1.075 -12.720 2.499 128 HB3 ARG 16 1HB ARG 16 0.747 -13.966 1.253 129 HG2 ARG 16 2HG ARG 16 2.813 -14.642 2.362 130 HG3 ARG 16 1HG ARG 16 3.314 -13.996 0.841 131 HD2 ARG 16 2HD ARG 16 4.141 -12.082 1.741 132 HD3 ARG 16 1HD ARG 16 3.190 -12.273 3.261 133 HE ARG 16 HE ARG 16 4.832 -14.563 2.781 134 HH11 ARG 16 2HH2 ARG 16 5.303 -11.221 3.912 135 HH12 ARG 16 1HH2 ARG 16 6.701 -11.684 4.920 136 HH21 ARG 16 2HH1 ARG 16 6.563 -15.090 4.107 137 HH22 ARG 16 1HH1 ARG 16 7.391 -13.805 5.026 138 H SER 17 H SER 17 0.170 -10.378 -1.096 139 HA SER 17 HA SER 17 -2.110 -12.106 -1.896 140 HB2 SER 17 2HB SER 17 -2.281 -9.508 -0.362 141 HB3 SER 17 1HB SER 17 -3.590 -10.101 -1.406 142 HG SER 17 HG SER 17 -2.401 -11.816 0.578 143 H ALA 18 H ALA 18 -3.206 -11.411 -3.693 144 HA ALA 18 HA ALA 18 -1.887 -9.308 -5.374 145 HB1 ALA 18 1HB ALA 18 -2.707 -10.507 -7.281 146 HB2 ALA 18 2HB ALA 18 -1.622 -11.499 -6.279 147 HB3 ALA 18 3HB ALA 18 -3.380 -11.766 -6.219 148 H GLN 19 H GLN 19 -5.157 -10.866 -5.380 149 HA GLN 19 HA GLN 19 -6.598 -8.642 -6.168 150 HB2 GLN 19 2HB GLN 19 -7.343 -11.132 -6.029 151 HB3 GLN 19 1HB GLN 19 -7.626 -10.878 -4.322 152 HG2 GLN 19 2HG GLN 19 -9.137 -8.894 -5.066 153 HG3 GLN 19 1HG GLN 19 -9.068 -9.646 -6.665 154 HE21 GLN 19 2HE2 GLN 19 -9.940 -11.776 -6.972 155 HE22 GLN 19 1HE2 GLN 19 -11.095 -12.452 -5.793 156 H ALA 20 H ALA 20 -6.391 -9.863 -2.753 157 HA ALA 20 HA ALA 20 -7.504 -7.757 -1.347 158 HB1 ALA 20 1HB ALA 20 -6.209 -8.482 0.503 159 HB2 ALA 20 2HB ALA 20 -6.888 -9.865 -0.388 160 HB3 ALA 20 3HB ALA 20 -5.166 -9.452 -0.564 161 H LEU 21 H LEU 21 -4.286 -7.692 -2.905 162 HA LEU 21 HA LEU 21 -3.388 -5.296 -1.446 163 HB2 LEU 21 2HB LEU 21 -1.989 -7.285 -2.222 164 HB3 LEU 21 1HB LEU 21 -2.162 -6.571 -3.859 165 HG LEU 21 HG LEU 21 -1.126 -4.969 -1.533 166 HD11 LEU 21 1HD1 LEU 21 1.157 -5.681 -2.372 167 HD12 LEU 21 2HD1 LEU 21 0.214 -7.084 -1.814 168 HD13 LEU 21 3HD1 LEU 21 0.363 -6.747 -3.555 169 HD21 LEU 21 3HD2 LEU 21 -1.687 -3.692 -3.555 170 HD22 LEU 21 1HD2 LEU 21 0.068 -3.700 -3.258 171 HD23 LEU 21 2HD2 LEU 21 -0.626 -4.745 -4.520 172 H GLY 22 H GLY 22 -4.193 -6.129 -4.943 173 HA2 GLY 22 2HA GLY 22 -4.112 -3.568 -6.025 174 HA3 GLY 22 1HA GLY 22 -5.186 -4.847 -6.567 175 H GLY 23 H GLY 23 -6.987 -5.219 -4.523 176 HA2 GLY 23 2HA GLY 23 -8.757 -2.991 -4.463 177 HA3 GLY 23 1HA GLY 23 -8.794 -4.360 -3.387 178 H HIS 24 H HIS 24 -6.147 -3.966 -2.142 179 HA HIS 24 HA HIS 24 -7.076 -2.272 -0.093 180 HB2 HIS 24 2HB HIS 24 -5.862 -4.077 0.579 181 HB3 HIS 24 1HB HIS 24 -4.545 -3.763 -0.594 182 HD1 HIS 24 1HD HIS 24 -4.993 -3.760 2.773 183 HD2 HIS 24 2HD HIS 24 -3.515 -0.877 0.158 184 HE1 HIS 24 1HE HIS 24 -3.521 -2.138 4.221 185 H MET 25 H MET 25 -4.559 -1.920 -2.624 186 HA MET 25 HA MET 25 -3.606 0.660 -2.222 187 HB2 MET 25 2HB MET 25 -3.293 -1.365 -4.017 188 HB3 MET 25 1HB MET 25 -4.244 -0.197 -4.993 189 HG2 MET 25 2HG MET 25 -1.622 0.375 -3.602 190 HG3 MET 25 1HG MET 25 -1.837 0.018 -5.351 191 HE1 MET 25 3HE MET 25 -0.705 1.975 -6.355 192 HE2 MET 25 1HE MET 25 -0.800 3.641 -5.737 193 HE3 MET 25 2HE MET 25 -0.111 2.353 -4.721 194 H ASN 26 H ASN 26 -6.555 -0.363 -4.042 195 HA ASN 26 HA ASN 26 -7.348 2.291 -4.777 196 HB2 ASN 26 2HB ASN 26 -8.071 0.001 -5.806 197 HB3 ASN 26 1HB ASN 26 -9.190 -0.117 -4.451 198 HD21 ASN 26 2HD2 ASN 26 -8.156 2.062 -7.098 199 HD22 ASN 26 1HD2 ASN 26 -9.774 2.760 -7.379 200 H VAL 27 H VAL 27 -8.237 0.320 -1.900 201 HA VAL 27 HA VAL 27 -10.062 2.093 -0.802 202 HB VAL 27 HB VAL 27 -9.424 -0.268 -0.189 203 HG11 VAL 27 1HG1 VAL 27 -8.405 -0.475 2.020 204 HG12 VAL 27 2HG1 VAL 27 -7.221 0.089 0.817 205 HG13 VAL 27 3HG1 VAL 27 -7.929 1.239 1.976 206 HG21 VAL 27 3HG2 VAL 27 -11.403 0.889 0.433 207 HG22 VAL 27 1HG2 VAL 27 -10.730 0.042 1.845 208 HG23 VAL 27 2HG2 VAL 27 -10.532 1.803 1.687 209 H HIS 28 H HIS 28 -6.546 2.606 -1.007 210 HA HIS 28 HA HIS 28 -6.116 4.353 1.051 211 HB2 HIS 28 2HB HIS 28 -4.969 4.295 -1.712 212 HB3 HIS 28 1HB HIS 28 -4.377 5.336 -0.380 213 HD1 HIS 28 1HD HIS 28 -4.800 3.105 1.785 214 HD2 HIS 28 2HD HIS 28 -2.664 2.723 -1.768 215 HE1 HIS 28 1HE HIS 28 -3.079 1.160 2.168 216 H ARG 29 H ARG 29 -7.263 5.207 -2.287 217 HA ARG 29 HA ARG 29 -7.685 7.315 -3.243 218 HB2 ARG 29 2HB ARG 29 -9.557 7.039 -0.877 219 HB3 ARG 29 1HB ARG 29 -9.638 8.405 -1.992 220 HG2 ARG 29 2HG ARG 29 -9.841 6.733 -3.896 221 HG3 ARG 29 1HG ARG 29 -9.968 5.458 -2.686 222 HD2 ARG 29 2HD ARG 29 -11.935 6.409 -1.760 223 HD3 ARG 29 1HD ARG 29 -11.753 7.883 -2.783 224 HE ARG 29 HE ARG 29 -12.182 6.536 -4.733 225 HH11 ARG 29 2HH2 ARG 29 -12.879 4.778 -1.730 226 HH12 ARG 29 1HH2 ARG 29 -13.842 3.539 -2.580 227 HH21 ARG 29 2HH1 ARG 29 -13.344 4.905 -5.775 228 HH22 ARG 29 1HH1 ARG 29 -14.097 3.609 -4.806 229 H ARG 30 H ARG 30 -6.600 8.948 -3.656 230 HA ARG 30 HA ARG 30 -5.470 10.672 -1.538 231 HB2 ARG 30 2HB ARG 30 -5.368 10.651 -4.536 232 HB3 ARG 30 1HB ARG 30 -5.000 12.127 -3.626 233 HG2 ARG 30 2HG ARG 30 -3.440 10.426 -2.200 234 HG3 ARG 30 1HG ARG 30 -3.474 9.506 -3.674 235 HD2 ARG 30 2HD ARG 30 -2.672 12.434 -3.597 236 HD3 ARG 30 1HD ARG 30 -1.550 11.098 -3.462 237 HE ARG 30 HE ARG 30 -3.151 10.723 -5.745 238 HH11 ARG 30 2HH2 ARG 30 -0.674 12.992 -4.594 239 HH12 ARG 30 1HH2 ARG 30 -0.025 13.252 -6.235 240 HH21 ARG 30 2HH1 ARG 30 -2.281 11.087 -7.815 241 HH22 ARG 30 1HH1 ARG 30 -0.906 12.209 -7.999 242 H ASP 31 H ASP 31 -7.540 10.721 -0.486 243 HA ASP 31 HA ASP 31 -8.621 13.435 -1.067 244 HB2 ASP 31 2HB ASP 31 -10.799 12.662 -0.249 245 HB3 ASP 31 1HB ASP 31 -10.258 11.982 -1.821 246 H ARG 32 H ARG 32 -6.496 12.381 0.879 247 HA ARG 32 HA ARG 32 -7.553 13.703 3.281 248 HB2 ARG 32 2HB ARG 32 -7.538 11.175 3.498 249 HB3 ARG 32 1HB ARG 32 -5.763 11.236 3.239 250 HG2 ARG 32 2HG ARG 32 -6.005 11.066 5.619 251 HG3 ARG 32 1HG ARG 32 -5.731 12.765 5.371 252 HD2 ARG 32 2HD ARG 32 -8.583 12.138 5.245 253 HD3 ARG 32 1HD ARG 32 -7.835 11.618 6.753 254 HE ARG 32 HE ARG 32 -7.007 14.249 5.989 255 HH11 ARG 32 2HH2 ARG 32 -9.338 12.396 7.899 256 HH12 ARG 32 1HH2 ARG 32 -9.929 13.846 8.755 257 HH21 ARG 32 2HH1 ARG 32 -7.777 16.071 7.132 258 HH22 ARG 32 1HH1 ARG 32 -9.074 15.853 8.337 259 H ALA 33 H ALA 33 -6.051 15.274 3.943 260 HA ALA 33 HA ALA 33 -3.660 15.918 2.615 261 HB1 ALA 33 1HB ALA 33 -3.195 17.283 4.613 262 HB2 ALA 33 2HB ALA 33 -4.888 17.450 4.094 263 HB3 ALA 33 3HB ALA 33 -4.484 16.433 5.497 264 H ARG 34 H ARG 34 -1.498 15.392 2.959 265 HA ARG 34 HA ARG 34 -0.694 12.853 3.567 266 HB2 ARG 34 2HB ARG 34 1.014 15.375 3.928 267 HB3 ARG 34 1HB ARG 34 1.628 13.758 3.779 268 HG2 ARG 34 2HG ARG 34 1.826 14.347 1.593 269 HG3 ARG 34 1HG ARG 34 0.147 13.883 1.482 270 HD2 ARG 34 2HD ARG 34 -0.024 15.938 0.577 271 HD3 ARG 34 1HD ARG 34 -0.196 16.433 2.273 272 HE ARG 34 HE ARG 34 2.550 16.301 1.585 273 HH11 ARG 34 2HH2 ARG 34 -0.237 18.485 1.283 274 HH12 ARG 34 1HH2 ARG 34 0.796 19.866 0.827 275 HH21 ARG 34 2HH1 ARG 34 3.806 18.100 1.038 276 HH22 ARG 34 1HH1 ARG 34 3.003 19.656 0.697 277 H LEU 35 H LEU 35 -0.573 15.440 6.000 278 HA LEU 35 HA LEU 35 -0.272 15.377 8.324 279 HB2 LEU 35 2HB LEU 35 -2.207 13.135 7.932 280 HB3 LEU 35 1HB LEU 35 -1.921 14.109 9.411 281 HG LEU 35 HG LEU 35 -2.947 15.304 6.793 282 HD11 LEU 35 1HD1 LEU 35 -5.142 15.263 7.825 283 HD12 LEU 35 2HD1 LEU 35 -4.513 13.613 7.604 284 HD13 LEU 35 3HD1 LEU 35 -4.493 14.365 9.217 285 HD21 LEU 35 3HD2 LEU 35 -1.855 16.891 8.327 286 HD22 LEU 35 1HD2 LEU 35 -3.611 17.156 8.209 287 HD23 LEU 35 2HD2 LEU 35 -2.927 16.345 9.638 288 H ARG 36 H ARG 36 2.063 14.685 7.907 289 HA ARG 36 HA ARG 36 2.810 11.901 8.215 290 HB2 ARG 36 2HB ARG 36 4.113 13.945 7.164 291 HB3 ARG 36 1HB ARG 36 4.659 14.159 8.850 292 HG2 ARG 36 2HG ARG 36 5.049 11.444 8.619 293 HG3 ARG 36 1HG ARG 36 5.246 11.854 6.950 294 HD2 ARG 36 2HD ARG 36 6.828 13.704 8.526 295 HD3 ARG 36 1HD ARG 36 7.168 12.069 9.006 296 HE ARG 36 HE ARG 36 8.063 13.323 6.761 297 HH11 ARG 36 2HH2 ARG 36 6.585 10.127 7.359 298 HH12 ARG 36 1HH2 ARG 36 7.492 9.393 6.009 299 HH21 ARG 36 2HH1 ARG 36 9.133 12.330 5.072 300 HH22 ARG 36 1HH1 ARG 36 8.877 10.592 4.766 301 H LEU 37 H LEU 37 3.571 10.801 9.840 302 HA LEU 37 HA LEU 37 3.072 11.832 12.572 303 HB2 LEU 37 2HB LEU 37 2.942 9.421 13.181 304 HB3 LEU 37 1HB LEU 37 1.632 10.058 12.134 305 HG LEU 37 HG LEU 37 3.908 8.755 10.721 306 HD11 LEU 37 1HD1 LEU 37 3.054 6.503 11.200 307 HD12 LEU 37 2HD1 LEU 37 3.652 7.281 12.685 308 HD13 LEU 37 3HD1 LEU 37 1.902 7.179 12.377 309 HD21 LEU 37 3HD2 LEU 37 1.902 9.613 9.556 310 HD22 LEU 37 1HD2 LEU 37 2.053 7.848 9.393 311 HD23 LEU 37 2HD2 LEU 37 0.878 8.539 10.537 312 HN1 NH2 38 3HN NH2 38 4.586 8.920 12.757 313 HN2 NH2 38 2HN NH2 38 4.402 9.440 11.115 Start of MODEL 9 1 H1 ACE 0 2H1 ACE 0 14.080 -8.347 -6.133 2 H2 ACE 0 3H1 ACE 0 14.099 -6.567 -6.137 3 H3 ACE 0 1H1 ACE 0 14.337 -7.457 -4.614 4 H TRP 1 H TRP 1 12.497 -9.216 -4.364 5 HA TRP 1 HA TRP 1 10.193 -8.017 -3.485 6 HB2 TRP 1 2HB TRP 1 10.209 -8.123 -6.438 7 HB3 TRP 1 1HB TRP 1 8.740 -8.766 -5.638 8 HD1 TRP 1 HD TRP 1 10.191 -6.051 -3.699 9 HE1 TRP 1 1HE TRP 1 8.749 -3.819 -3.953 10 HE3 TRP 1 3HE TRP 1 7.179 -7.565 -7.398 11 HZ2 TRP 1 2HZ TRP 1 6.611 -3.005 -5.629 12 HZ3 TRP 1 3HZ TRP 1 5.924 -6.011 -8.666 13 HH2 TRP 1 HH TRP 1 5.454 -3.664 -7.748 14 HA PRO 2 HA PRO 2 9.723 -12.297 -2.354 15 HB2 PRO 2 2HB PRO 2 7.424 -12.103 -1.129 16 HB3 PRO 2 1HB PRO 2 9.028 -11.555 -0.441 17 HG2 PRO 2 2HG PRO 2 6.781 -9.982 -1.690 18 HG3 PRO 2 1HG PRO 2 7.738 -9.615 -0.172 19 HD2 PRO 2 1HD PRO 2 8.423 -8.447 -2.712 20 HD3 PRO 2 2HD PRO 2 9.696 -8.905 -1.486 21 HA PRO 3 HA PRO 3 7.402 -14.155 -5.510 22 HB2 PRO 3 2HB PRO 3 6.834 -16.621 -4.469 23 HB3 PRO 3 1HB PRO 3 8.425 -16.147 -5.063 24 HG2 PRO 3 2HG PRO 3 7.399 -16.148 -2.187 25 HG3 PRO 3 1HG PRO 3 8.945 -16.739 -2.794 26 HD2 PRO 3 1HD PRO 3 8.691 -14.171 -1.702 27 HD3 PRO 3 2HD PRO 3 9.815 -14.469 -3.109 28 H ARG 4 H ARG 4 5.678 -14.998 -2.377 29 HA ARG 4 HA ARG 4 3.104 -14.398 -3.774 30 HB2 ARG 4 2HB ARG 4 2.054 -15.743 -2.129 31 HB3 ARG 4 1HB ARG 4 3.419 -16.676 -2.847 32 HG2 ARG 4 2HG ARG 4 3.704 -15.293 -0.209 33 HG3 ARG 4 1HG ARG 4 2.906 -16.892 -0.345 34 HD2 ARG 4 2HD ARG 4 5.154 -17.379 -1.732 35 HD3 ARG 4 1HD ARG 4 5.756 -16.132 -0.592 36 HE ARG 4 HE ARG 4 4.516 -17.610 1.150 37 HH11 ARG 4 2HH2 ARG 4 6.363 -18.982 -1.570 38 HH12 ARG 4 1HH2 ARG 4 6.552 -20.550 -0.741 39 HH21 ARG 4 2HH1 ARG 4 4.835 -19.601 2.154 40 HH22 ARG 4 1HH1 ARG 4 5.720 -20.887 1.291 41 H SER 5 H SER 5 4.539 -12.173 -3.228 42 HA SER 5 HA SER 5 2.702 -10.701 -1.550 43 HB2 SER 5 2HB SER 5 5.560 -10.801 -0.507 44 HB3 SER 5 1HB SER 5 4.228 -9.873 0.134 45 HG SER 5 HG SER 5 4.306 -11.614 1.427 46 H TYR 6 H TYR 6 2.687 -8.639 -2.003 47 HA TYR 6 HA TYR 6 4.873 -7.368 -3.608 48 HB2 TYR 6 1HB TYR 6 2.069 -7.683 -4.502 49 HB3 TYR 6 2HB TYR 6 3.060 -6.540 -5.118 50 HD1 TYR 6 1HD TYR 6 2.400 -10.142 -5.028 51 HD2 TYR 6 2HD TYR 6 4.730 -6.954 -6.664 52 HE1 TYR 6 1HE TYR 6 3.308 -11.689 -6.735 53 HE2 TYR 6 2HE TYR 6 5.475 -8.424 -8.514 54 HH TYR 6 HH TYR 6 5.512 -11.737 -8.496 55 H THR 7 H THR 7 4.329 -5.025 -4.092 56 HA THR 7 HA THR 7 3.587 -3.700 -1.553 57 HB THR 7 HB THR 7 5.181 -2.595 -3.959 58 HG1 THR 7 1HG THR 7 6.215 -3.916 -1.619 59 HG21 THR 7 3HG2 THR 7 5.204 -1.849 -1.033 60 HG22 THR 7 1HG2 THR 7 6.172 -1.123 -2.338 61 HG23 THR 7 2HG2 THR 7 4.402 -0.933 -2.332 62 H CYS 8 H CYS 8 2.319 -1.634 -1.678 63 HA CYS 8 HA CYS 8 0.376 -1.766 -3.860 64 HB2 CYS 8 2HB CYS 8 0.022 -1.623 -1.139 65 HB3 CYS 8 1HB CYS 8 -0.214 0.057 -1.657 66 H SER 9 H SER 9 3.186 -0.111 -2.912 67 HA SER 9 HA SER 9 4.345 1.780 -3.474 68 HB2 SER 9 2HB SER 9 4.091 3.057 -5.176 69 HB3 SER 9 1HB SER 9 3.449 1.471 -5.708 70 HG SER 9 HG SER 9 1.550 2.352 -6.088 71 H PHE 10 H PHE 10 0.899 2.714 -3.331 72 HA PHE 10 HA PHE 10 1.217 5.064 -1.957 73 HB2 PHE 10 1HB PHE 10 -0.763 3.401 -2.943 74 HB3 PHE 10 2HB PHE 10 -1.208 3.656 -1.392 75 HD1 PHE 10 2HD PHE 10 -0.772 5.119 -4.627 76 HD2 PHE 10 1HD PHE 10 -2.239 5.689 -0.637 77 HE1 PHE 10 2HE PHE 10 -2.186 6.993 -5.420 78 HE2 PHE 10 1HE PHE 10 -3.643 7.582 -1.420 79 HZ PHE 10 HZ PHE 10 -3.629 8.223 -3.817 80 H CYS 11 H CYS 11 0.864 1.742 -0.420 81 HA CYS 11 HA CYS 11 1.262 3.185 2.115 82 HB2 CYS 11 2HB CYS 11 0.380 1.206 3.232 83 HB3 CYS 11 1HB CYS 11 -0.794 1.887 2.088 84 H LYS 12 H LYS 12 3.331 2.262 -0.125 85 HA LYS 12 HA LYS 12 4.756 0.355 -0.550 86 HB2 LYS 12 2HB LYS 12 6.784 1.225 0.373 87 HB3 LYS 12 1HB LYS 12 5.702 2.641 0.168 88 HG2 LYS 12 2HG LYS 12 5.164 2.407 2.675 89 HG3 LYS 12 1HG LYS 12 6.479 1.260 2.776 90 HD2 LYS 12 2HD LYS 12 7.712 3.350 1.472 91 HD3 LYS 12 1HD LYS 12 6.563 4.192 2.507 92 HE2 LYS 12 2HE LYS 12 8.342 3.968 3.966 93 HE3 LYS 12 1HE LYS 12 7.471 2.479 4.347 94 HZ1 LYS 12 3HZ LYS 12 9.704 2.730 2.442 95 HZ2 LYS 12 1HZ LYS 12 9.782 2.084 3.993 96 HZ3 LYS 12 2HZ LYS 12 8.875 1.313 2.806 97 H ARG 13 H ARG 13 2.764 -0.709 1.339 98 HA ARG 13 HA ARG 13 4.440 -2.467 2.983 99 HB2 ARG 13 2HB ARG 13 2.073 -1.088 3.462 100 HB3 ARG 13 1HB ARG 13 1.494 -2.721 3.099 101 HG2 ARG 13 2HG ARG 13 3.645 -3.253 4.712 102 HG3 ARG 13 1HG ARG 13 3.032 -1.716 5.400 103 HD2 ARG 13 2HD ARG 13 1.277 -4.117 4.899 104 HD3 ARG 13 1HD ARG 13 2.169 -3.848 6.436 105 HE ARG 13 HE ARG 13 -0.312 -2.755 5.653 106 HH11 ARG 13 2HH2 ARG 13 2.592 -1.602 7.363 107 HH12 ARG 13 1HH2 ARG 13 1.621 -0.580 8.456 108 HH21 ARG 13 2HH1 ARG 13 -1.462 -1.421 7.050 109 HH22 ARG 13 1HH1 ARG 13 -0.582 -0.479 8.284 110 H GLU 14 H GLU 14 4.547 -4.559 2.848 111 HA GLU 14 HA GLU 14 3.828 -5.968 0.371 112 HB2 GLU 14 2HB GLU 14 5.780 -6.273 2.490 113 HB3 GLU 14 1HB GLU 14 4.931 -7.763 2.190 114 HG2 GLU 14 2HG GLU 14 6.743 -7.778 0.779 115 HG3 GLU 14 1HG GLU 14 5.342 -7.366 -0.272 116 H PHE 15 H PHE 15 2.083 -6.837 -0.042 117 HA PHE 15 HA PHE 15 0.350 -8.068 2.025 118 HB2 PHE 15 1HB PHE 15 -0.067 -6.767 -0.557 119 HB3 PHE 15 2HB PHE 15 -1.089 -7.984 -0.180 120 HD1 PHE 15 2HD PHE 15 0.188 -4.787 1.157 121 HD2 PHE 15 1HD PHE 15 -3.044 -7.608 0.912 122 HE1 PHE 15 2HE PHE 15 -1.217 -3.319 2.578 123 HE2 PHE 15 1HE PHE 15 -4.416 -6.177 2.392 124 HZ PHE 15 HZ PHE 15 -3.390 -4.168 3.442 125 H ARG 16 H ARG 16 -0.693 -10.078 1.503 126 HA ARG 16 HA ARG 16 0.981 -11.884 -0.176 127 HB2 ARG 16 2HB ARG 16 -0.561 -12.406 2.435 128 HB3 ARG 16 1HB ARG 16 0.217 -13.659 1.493 129 HG2 ARG 16 2HG ARG 16 2.403 -12.460 1.790 130 HG3 ARG 16 1HG ARG 16 1.578 -11.320 2.856 131 HD2 ARG 16 2HD ARG 16 0.871 -13.177 4.298 132 HD3 ARG 16 1HD ARG 16 1.743 -14.319 3.224 133 HE ARG 16 HE ARG 16 2.895 -12.350 5.074 134 HH11 ARG 16 2HH2 ARG 16 3.621 -14.666 2.469 135 HH12 ARG 16 1HH2 ARG 16 5.362 -14.678 2.861 136 HH21 ARG 16 2HH1 ARG 16 5.105 -12.357 5.478 137 HH22 ARG 16 1HH1 ARG 16 6.176 -13.408 4.514 138 H SER 17 H SER 17 -0.859 -10.588 -1.609 139 HA SER 17 HA SER 17 -2.495 -12.644 -2.800 140 HB2 SER 17 2HB SER 17 -4.713 -11.664 -2.301 141 HB3 SER 17 1HB SER 17 -3.982 -12.520 -0.944 142 HG SER 17 HG SER 17 -4.205 -10.760 0.161 143 H ALA 18 H ALA 18 -2.988 -12.165 -4.788 144 HA ALA 18 HA ALA 18 -2.271 -9.729 -6.097 145 HB1 ALA 18 1HB ALA 18 -3.351 -10.695 -8.001 146 HB2 ALA 18 2HB ALA 18 -2.304 -11.877 -7.179 147 HB3 ALA 18 3HB ALA 18 -4.070 -11.964 -6.981 148 H GLN 19 H GLN 19 -5.608 -10.988 -5.476 149 HA GLN 19 HA GLN 19 -6.870 -8.535 -6.293 150 HB2 GLN 19 2HB GLN 19 -7.647 -11.206 -5.587 151 HB3 GLN 19 1HB GLN 19 -8.587 -10.046 -4.618 152 HG2 GLN 19 2HG GLN 19 -8.517 -8.895 -7.191 153 HG3 GLN 19 1HG GLN 19 -8.751 -10.619 -7.501 154 HE21 GLN 19 2HE2 GLN 19 -10.573 -11.715 -6.555 155 HE22 GLN 19 1HE2 GLN 19 -12.016 -10.782 -6.075 156 H ALA 20 H ALA 20 -6.431 -9.760 -2.890 157 HA ALA 20 HA ALA 20 -7.461 -7.347 -1.820 158 HB1 ALA 20 1HB ALA 20 -6.614 -8.165 0.294 159 HB2 ALA 20 2HB ALA 20 -7.578 -9.361 -0.605 160 HB3 ALA 20 3HB ALA 20 -5.804 -9.499 -0.562 161 H LEU 21 H LEU 21 -4.403 -7.752 -3.396 162 HA LEU 21 HA LEU 21 -3.394 -5.253 -2.262 163 HB2 LEU 21 2HB LEU 21 -2.241 -7.532 -3.430 164 HB3 LEU 21 1HB LEU 21 -2.201 -6.397 -4.742 165 HG LEU 21 HG LEU 21 -1.204 -5.559 -2.024 166 HD11 LEU 21 1HD1 LEU 21 0.970 -6.447 -2.810 167 HD12 LEU 21 2HD1 LEU 21 -0.220 -7.764 -2.679 168 HD13 LEU 21 3HD1 LEU 21 0.188 -7.088 -4.274 169 HD21 LEU 21 3HD2 LEU 21 -1.484 -3.830 -3.749 170 HD22 LEU 21 1HD2 LEU 21 0.225 -4.135 -3.355 171 HD23 LEU 21 2HD2 LEU 21 -0.472 -4.788 -4.857 172 H GLY 22 H GLY 22 -4.424 -6.369 -5.639 173 HA2 GLY 22 2HA GLY 22 -4.518 -3.864 -6.883 174 HA3 GLY 22 1HA GLY 22 -5.543 -5.213 -7.297 175 H GLY 23 H GLY 23 -7.228 -5.535 -5.136 176 HA2 GLY 23 2HA GLY 23 -9.111 -3.389 -5.211 177 HA3 GLY 23 1HA GLY 23 -9.087 -4.724 -4.087 178 H HIS 24 H HIS 24 -6.482 -4.195 -2.788 179 HA HIS 24 HA HIS 24 -7.417 -2.314 -0.913 180 HB2 HIS 24 2HB HIS 24 -6.134 -4.014 -0.092 181 HB3 HIS 24 1HB HIS 24 -4.842 -3.763 -1.308 182 HD1 HIS 24 1HD HIS 24 -5.378 -3.368 2.063 183 HD2 HIS 24 2HD HIS 24 -3.801 -0.866 -0.868 184 HE1 HIS 24 1HE HIS 24 -3.925 -1.580 3.324 185 H MET 25 H MET 25 -4.955 -2.148 -3.536 186 HA MET 25 HA MET 25 -4.091 0.487 -3.421 187 HB2 MET 25 2HB MET 25 -3.770 -1.708 -5.020 188 HB3 MET 25 1HB MET 25 -4.738 -0.633 -6.082 189 HG2 MET 25 2HG MET 25 -2.117 0.089 -4.768 190 HG3 MET 25 1HG MET 25 -2.326 -0.456 -6.468 191 HE1 MET 25 3HE MET 25 -1.222 1.393 -7.679 192 HE2 MET 25 1HE MET 25 -1.333 3.115 -7.244 193 HE3 MET 25 2HE MET 25 -0.630 1.950 -6.096 194 H ASN 26 H ASN 26 -6.963 -0.786 -5.215 195 HA ASN 26 HA ASN 26 -7.932 1.731 -6.045 196 HB2 ASN 26 2HB ASN 26 -8.554 -0.702 -6.855 197 HB3 ASN 26 1HB ASN 26 -9.656 -0.746 -5.499 198 HD21 ASN 26 2HD2 ASN 26 -11.550 -0.767 -6.535 199 HD22 ASN 26 1HD2 ASN 26 -12.119 0.553 -7.592 200 H VAL 27 H VAL 27 -8.608 0.026 -2.944 201 HA VAL 27 HA VAL 27 -10.503 1.897 -2.039 202 HB VAL 27 HB VAL 27 -9.969 -0.417 -1.248 203 HG11 VAL 27 1HG1 VAL 27 -8.911 -0.526 0.951 204 HG12 VAL 27 2HG1 VAL 27 -7.728 -0.104 -0.310 205 HG13 VAL 27 3HG1 VAL 27 -8.354 1.156 0.780 206 HG21 VAL 27 3HG2 VAL 27 -11.878 0.855 -0.688 207 HG22 VAL 27 1HG2 VAL 27 -11.220 0.077 0.771 208 HG23 VAL 27 2HG2 VAL 27 -10.955 1.815 0.493 209 H HIS 28 H HIS 28 -7.043 2.410 -2.401 210 HA HIS 28 HA HIS 28 -6.591 4.348 -0.527 211 HB2 HIS 28 2HB HIS 28 -5.495 4.002 -3.284 212 HB3 HIS 28 1HB HIS 28 -4.906 5.218 -2.107 213 HD1 HIS 28 1HD HIS 28 -5.292 3.213 0.308 214 HD2 HIS 28 2HD HIS 28 -3.096 2.548 -3.165 215 HE1 HIS 28 1HE HIS 28 -3.500 1.387 0.908 216 H ARG 29 H ARG 29 -6.065 6.724 -1.293 217 HA ARG 29 HA ARG 29 -7.539 8.194 -3.228 218 HB2 ARG 29 2HB ARG 29 -9.073 9.427 -1.670 219 HB3 ARG 29 1HB ARG 29 -9.595 7.785 -1.985 220 HG2 ARG 29 2HG ARG 29 -8.585 7.050 0.123 221 HG3 ARG 29 1HG ARG 29 -8.094 8.746 0.447 222 HD2 ARG 29 2HD ARG 29 -10.455 9.405 0.571 223 HD3 ARG 29 1HD ARG 29 -10.957 7.754 0.209 224 HE ARG 29 HE ARG 29 -9.067 7.489 2.200 225 HH11 ARG 29 2HH2 ARG 29 -12.340 8.849 2.082 226 HH12 ARG 29 1HH2 ARG 29 -12.532 8.732 3.852 227 HH21 ARG 29 2HH1 ARG 29 -9.346 7.353 4.400 228 HH22 ARG 29 1HH1 ARG 29 -10.878 7.901 5.133 229 H ARG 30 H ARG 30 -6.330 10.012 -3.481 230 HA ARG 30 HA ARG 30 -4.359 10.986 -1.693 231 HB2 ARG 30 2HB ARG 30 -5.887 12.151 -3.993 232 HB3 ARG 30 1HB ARG 30 -5.183 13.281 -2.873 233 HG2 ARG 30 2HG ARG 30 -3.123 11.640 -3.152 234 HG3 ARG 30 1HG ARG 30 -3.960 11.430 -4.748 235 HD2 ARG 30 2HD ARG 30 -4.202 14.077 -4.658 236 HD3 ARG 30 1HD ARG 30 -2.906 14.026 -3.470 237 HE ARG 30 HE ARG 30 -2.045 12.538 -5.651 238 HH11 ARG 30 2HH2 ARG 30 -2.550 15.899 -4.671 239 HH12 ARG 30 1HH2 ARG 30 -1.602 16.544 -6.038 240 HH21 ARG 30 2HH1 ARG 30 -0.826 13.397 -7.375 241 HH22 ARG 30 1HH1 ARG 30 -0.651 15.166 -7.523 242 H ASP 31 H ASP 31 -4.370 12.082 0.118 243 HA ASP 31 HA ASP 31 -6.598 13.703 0.973 244 HB2 ASP 31 2HB ASP 31 -7.154 11.193 1.649 245 HB3 ASP 31 1HB ASP 31 -5.843 11.312 2.773 246 H ARG 32 H ARG 32 -5.793 15.304 2.236 247 HA ARG 32 HA ARG 32 -4.211 16.824 2.953 248 HB2 ARG 32 2HB ARG 32 -3.141 16.289 4.975 249 HB3 ARG 32 1HB ARG 32 -4.702 15.399 4.994 250 HG2 ARG 32 2HG ARG 32 -3.499 13.297 4.483 251 HG3 ARG 32 1HG ARG 32 -1.972 14.158 4.423 252 HD2 ARG 32 2HD ARG 32 -1.741 13.998 6.621 253 HD3 ARG 32 1HD ARG 32 -3.316 14.781 6.896 254 HE ARG 32 HE ARG 32 -2.728 11.930 6.854 255 HH11 ARG 32 2HH2 ARG 32 -5.372 14.293 6.594 256 HH12 ARG 32 1HH2 ARG 32 -6.601 13.082 7.046 257 HH21 ARG 32 2HH1 ARG 32 -4.329 10.450 7.441 258 HH22 ARG 32 1HH1 ARG 32 -6.031 10.982 7.509 259 H ALA 33 H ALA 33 -1.584 16.739 3.764 260 HA ALA 33 HA ALA 33 -0.093 16.626 1.325 261 HB1 ALA 33 1HB ALA 33 1.804 17.057 2.743 262 HB2 ALA 33 2HB ALA 33 0.437 18.142 3.093 263 HB3 ALA 33 3HB ALA 33 0.800 16.786 4.187 264 H ARG 34 H ARG 34 0.951 14.749 4.193 265 HA ARG 34 HA ARG 34 0.399 12.092 3.213 266 HB2 ARG 34 2HB ARG 34 2.313 12.644 1.675 267 HB3 ARG 34 1HB ARG 34 3.312 12.993 3.082 268 HG2 ARG 34 2HG ARG 34 3.674 10.739 3.475 269 HG3 ARG 34 1HG ARG 34 2.002 10.334 3.295 270 HD2 ARG 34 2HD ARG 34 2.987 9.182 1.550 271 HD3 ARG 34 1HD ARG 34 2.454 10.615 0.714 272 HE ARG 34 HE ARG 34 5.006 11.184 1.585 273 HH11 ARG 34 2HH2 ARG 34 3.412 8.874 -0.582 274 HH12 ARG 34 1HH2 ARG 34 4.872 8.653 -1.583 275 HH21 ARG 34 2HH1 ARG 34 6.875 10.839 0.282 276 HH22 ARG 34 1HH1 ARG 34 6.766 9.728 -1.110 277 H LEU 35 H LEU 35 -0.601 12.026 5.177 278 HA LEU 35 HA LEU 35 -0.829 11.737 7.500 279 HB2 LEU 35 2HB LEU 35 0.646 10.091 8.411 280 HB3 LEU 35 1HB LEU 35 -0.532 9.717 7.101 281 HG LEU 35 HG LEU 35 1.627 9.997 5.582 282 HD11 LEU 35 1HD1 LEU 35 3.629 9.151 6.612 283 HD12 LEU 35 2HD1 LEU 35 3.139 10.718 7.299 284 HD13 LEU 35 3HD1 LEU 35 2.852 9.217 8.212 285 HD21 LEU 35 3HD2 LEU 35 0.224 7.971 5.799 286 HD22 LEU 35 1HD2 LEU 35 1.956 7.565 5.780 287 HD23 LEU 35 2HD2 LEU 35 1.057 7.559 7.316 288 H ARG 36 H ARG 36 1.496 11.315 9.386 289 HA ARG 36 HA ARG 36 2.622 12.608 10.933 290 HB2 ARG 36 2HB ARG 36 3.848 13.328 8.211 291 HB3 ARG 36 1HB ARG 36 4.517 13.965 9.679 292 HG2 ARG 36 2HG ARG 36 5.217 11.895 10.436 293 HG3 ARG 36 1HG ARG 36 4.087 11.011 9.385 294 HD2 ARG 36 2HD ARG 36 5.623 11.005 7.664 295 HD3 ARG 36 1HD ARG 36 5.841 12.737 7.774 296 HE ARG 36 HE ARG 36 7.497 10.682 8.867 297 HH11 ARG 36 2HH2 ARG 36 6.693 14.135 9.088 298 HH12 ARG 36 1HH2 ARG 36 8.252 14.537 9.855 299 HH21 ARG 36 2HH1 ARG 36 9.478 11.255 9.821 300 HH22 ARG 36 1HH1 ARG 36 9.778 12.959 10.255 301 H LEU 37 H LEU 37 1.310 13.787 12.095 302 HA LEU 37 HA LEU 37 0.010 15.475 12.828 303 HB2 LEU 37 2HB LEU 37 2.085 17.063 11.501 304 HB3 LEU 37 1HB LEU 37 0.608 17.824 12.174 305 HG LEU 37 HG LEU 37 1.278 16.341 14.287 306 HD11 LEU 37 1HD1 LEU 37 3.669 16.252 14.641 307 HD12 LEU 37 2HD1 LEU 37 3.151 15.216 13.290 308 HD13 LEU 37 3HD1 LEU 37 3.945 16.775 12.962 309 HD21 LEU 37 3HD2 LEU 37 1.000 18.804 14.218 310 HD22 LEU 37 1HD2 LEU 37 2.442 18.349 15.157 311 HD23 LEU 37 2HD2 LEU 37 2.619 18.966 13.497 312 HN1 NH2 38 3HN NH2 38 -0.617 14.355 9.800 313 HN2 NH2 38 2HN NH2 38 -0.919 14.170 11.496 Start of MODEL 10 1 H1 ACE 0 2H1 ACE 0 14.547 -2.838 -4.945 2 H2 ACE 0 3H1 ACE 0 15.418 -4.269 -5.546 3 H3 ACE 0 1H1 ACE 0 14.063 -3.595 -6.481 4 H TRP 1 H TRP 1 13.560 -3.396 -3.162 5 HA TRP 1 HA TRP 1 12.148 -4.560 -1.713 6 HB2 TRP 1 2HB TRP 1 10.149 -5.352 -2.560 7 HB3 TRP 1 1HB TRP 1 10.639 -4.128 -3.774 8 HD1 TRP 1 HD TRP 1 11.413 -7.956 -3.478 9 HE1 TRP 1 1HE TRP 1 10.835 -9.077 -5.735 10 HE3 TRP 1 3HE TRP 1 9.832 -3.786 -5.918 11 HZ2 TRP 1 2HZ TRP 1 10.023 -8.232 -8.322 12 HZ3 TRP 1 3HZ TRP 1 9.169 -4.021 -8.311 13 HH2 TRP 1 HH TRP 1 9.247 -6.149 -9.509 14 HA PRO 2 HA PRO 2 14.410 -8.335 -1.147 15 HB2 PRO 2 2HB PRO 2 13.355 -9.022 1.238 16 HB3 PRO 2 1HB PRO 2 14.455 -7.651 1.098 17 HG2 PRO 2 2HG PRO 2 11.398 -7.618 1.188 18 HG3 PRO 2 1HG PRO 2 12.521 -6.624 2.110 19 HD2 PRO 2 1HD PRO 2 11.399 -5.713 -0.289 20 HD3 PRO 2 2HD PRO 2 13.111 -5.274 0.156 21 HA PRO 3 HA PRO 3 11.777 -11.573 -2.615 22 HB2 PRO 3 2HB PRO 3 12.985 -13.808 -1.559 23 HB3 PRO 3 1HB PRO 3 13.640 -12.921 -2.935 24 HG2 PRO 3 2HG PRO 3 14.399 -12.660 0.017 25 HG3 PRO 3 1HG PRO 3 15.473 -12.812 -1.370 26 HD2 PRO 3 1HD PRO 3 14.829 -10.296 -0.323 27 HD3 PRO 3 2HD PRO 3 14.974 -10.511 -2.135 28 H ARG 4 H ARG 4 12.154 -10.932 0.757 29 HA ARG 4 HA ARG 4 9.855 -12.619 1.523 30 HB2 ARG 4 2HB ARG 4 10.855 -12.336 3.881 31 HB3 ARG 4 1HB ARG 4 11.940 -13.180 2.819 32 HG2 ARG 4 2HG ARG 4 13.138 -11.072 2.382 33 HG3 ARG 4 1HG ARG 4 12.058 -10.272 3.568 34 HD2 ARG 4 2HD ARG 4 12.834 -11.838 5.270 35 HD3 ARG 4 1HD ARG 4 14.005 -12.503 4.060 36 HE ARG 4 HE ARG 4 13.992 -9.590 4.392 37 HH11 ARG 4 2HH2 ARG 4 15.750 -12.550 5.260 38 HH12 ARG 4 1HH2 ARG 4 17.167 -11.633 5.837 39 HH21 ARG 4 2HH1 ARG 4 15.824 -8.483 5.087 40 HH22 ARG 4 1HH1 ARG 4 17.208 -9.399 5.740 41 H SER 5 H SER 5 8.028 -11.559 1.659 42 HA SER 5 HA SER 5 6.449 -9.995 1.970 43 HB2 SER 5 2HB SER 5 8.528 -8.708 3.778 44 HB3 SER 5 1HB SER 5 6.870 -8.145 3.629 45 HG SER 5 HG SER 5 7.567 -9.796 5.349 46 H TYR 6 H TYR 6 5.611 -8.025 1.350 47 HA TYR 6 HA TYR 6 7.445 -6.289 -0.346 48 HB2 TYR 6 1HB TYR 6 4.661 -7.134 -0.837 49 HB3 TYR 6 2HB TYR 6 5.330 -5.848 -1.589 50 HD1 TYR 6 1HD TYR 6 7.600 -6.191 -2.817 51 HD2 TYR 6 2HD TYR 6 4.899 -9.343 -1.713 52 HE1 TYR 6 1HE TYR 6 8.385 -7.528 -4.718 53 HE2 TYR 6 2HE TYR 6 5.889 -10.796 -3.458 54 HH TYR 6 HH TYR 6 8.349 -9.462 -5.717 55 H THR 7 H THR 7 7.645 -4.306 -0.136 56 HA THR 7 HA THR 7 6.485 -2.824 2.070 57 HB THR 7 HB THR 7 7.789 -0.933 1.023 58 HG1 THR 7 1HG THR 7 9.285 -1.561 -0.630 59 HG21 THR 7 3HG2 THR 7 9.335 -3.486 1.549 60 HG22 THR 7 1HG2 THR 7 9.971 -1.824 1.595 61 HG23 THR 7 2HG2 THR 7 8.761 -2.347 2.790 62 H CYS 8 H CYS 8 5.273 -0.787 1.786 63 HA CYS 8 HA CYS 8 3.345 -1.062 -0.398 64 HB2 CYS 8 2HB CYS 8 2.961 -0.792 2.305 65 HB3 CYS 8 1HB CYS 8 2.720 0.862 1.710 66 H SER 9 H SER 9 6.205 0.500 0.139 67 HA SER 9 HA SER 9 7.332 2.429 -0.384 68 HB2 SER 9 2HB SER 9 6.976 3.712 -2.058 69 HB3 SER 9 1HB SER 9 6.322 2.116 -2.548 70 HG SER 9 HG SER 9 4.305 2.919 -2.639 71 H PHE 10 H PHE 10 3.907 3.429 -0.037 72 HA PHE 10 HA PHE 10 4.320 5.810 1.218 73 HB2 PHE 10 1HB PHE 10 2.255 4.191 0.456 74 HB3 PHE 10 2HB PHE 10 1.985 4.331 2.061 75 HD1 PHE 10 1HD PHE 10 2.478 6.256 -0.979 76 HD2 PHE 10 2HD PHE 10 0.719 6.119 2.935 77 HE1 PHE 10 1HE PHE 10 1.128 8.263 -1.518 78 HE2 PHE 10 2HE PHE 10 -0.700 8.073 2.359 79 HZ PHE 10 HZ PHE 10 -0.361 9.242 0.203 80 H CYS 11 H CYS 11 3.913 2.594 2.962 81 HA CYS 11 HA CYS 11 4.812 4.085 5.336 82 HB2 CYS 11 2HB CYS 11 3.824 2.097 6.583 83 HB3 CYS 11 1HB CYS 11 2.695 3.263 5.864 84 H LYS 12 H LYS 12 6.509 2.799 3.017 85 HA LYS 12 HA LYS 12 7.451 0.546 2.529 86 HB2 LYS 12 2HB LYS 12 9.693 0.881 3.343 87 HB3 LYS 12 1HB LYS 12 9.001 2.438 2.751 88 HG2 LYS 12 2HG LYS 12 9.095 1.787 5.673 89 HG3 LYS 12 1HG LYS 12 10.528 2.430 4.809 90 HD2 LYS 12 2HD LYS 12 9.080 4.400 4.097 91 HD3 LYS 12 1HD LYS 12 7.827 3.800 5.176 92 HE2 LYS 12 2HE LYS 12 9.452 3.956 7.095 93 HE3 LYS 12 1HE LYS 12 10.643 4.641 6.000 94 HZ1 LYS 12 3HZ LYS 12 7.996 5.769 6.585 95 HZ2 LYS 12 1HZ LYS 12 9.475 6.304 7.179 96 HZ3 LYS 12 2HZ LYS 12 9.135 6.424 5.536 97 H ARG 13 H ARG 13 5.492 0.033 4.569 98 HA ARG 13 HA ARG 13 6.609 -1.852 6.340 99 HB2 ARG 13 2HB ARG 13 4.039 -0.676 5.592 100 HB3 ARG 13 1HB ARG 13 3.894 -2.426 5.967 101 HG2 ARG 13 2HG ARG 13 5.428 -0.888 7.970 102 HG3 ARG 13 1HG ARG 13 3.743 -0.389 7.819 103 HD2 ARG 13 2HD ARG 13 3.298 -3.010 7.850 104 HD3 ARG 13 1HD ARG 13 4.880 -3.034 8.660 105 HE ARG 13 HE ARG 13 2.397 -1.785 9.620 106 HH11 ARG 13 2HH2 ARG 13 5.798 -2.525 10.326 107 HH12 ARG 13 1HH2 ARG 13 5.626 -2.046 12.036 108 HH21 ARG 13 2HH1 ARG 13 2.245 -1.172 11.785 109 HH22 ARG 13 1HH1 ARG 13 3.681 -1.307 12.835 110 H GLU 14 H GLU 14 7.281 -3.754 5.982 111 HA GLU 14 HA GLU 14 6.942 -5.285 3.533 112 HB2 GLU 14 2HB GLU 14 8.289 -5.796 6.209 113 HB3 GLU 14 1HB GLU 14 8.288 -6.950 4.885 114 HG2 GLU 14 2HG GLU 14 9.900 -5.774 3.739 115 HG3 GLU 14 1HG GLU 14 9.135 -4.237 4.021 116 H PHE 15 H PHE 15 4.971 -6.059 3.092 117 HA PHE 15 HA PHE 15 3.587 -7.710 5.138 118 HB2 PHE 15 1HB PHE 15 2.800 -6.372 2.652 119 HB3 PHE 15 2HB PHE 15 1.909 -7.618 3.217 120 HD1 PHE 15 1HD PHE 15 3.405 -4.566 4.750 121 HD2 PHE 15 2HD PHE 15 -0.084 -6.965 4.042 122 HE1 PHE 15 1HE PHE 15 2.047 -2.999 6.097 123 HE2 PHE 15 2HE PHE 15 -1.443 -5.385 5.380 124 HZ PHE 15 HZ PHE 15 -0.351 -3.444 6.482 125 H ARG 16 H ARG 16 3.557 -9.782 5.139 126 HA ARG 16 HA ARG 16 4.416 -11.447 2.936 127 HB2 ARG 16 2HB ARG 16 3.490 -11.783 5.800 128 HB3 ARG 16 1HB ARG 16 3.226 -13.153 4.747 129 HG2 ARG 16 2HG ARG 16 5.951 -11.816 4.993 130 HG3 ARG 16 1HG ARG 16 5.436 -13.140 6.011 131 HD2 ARG 16 2HD ARG 16 5.467 -13.273 2.988 132 HD3 ARG 16 1HD ARG 16 6.797 -13.804 4.046 133 HE ARG 16 HE ARG 16 4.494 -15.011 5.022 134 HH11 ARG 16 2HH2 ARG 16 5.975 -15.110 1.799 135 HH12 ARG 16 1HH2 ARG 16 5.564 -16.832 1.578 136 HH21 ARG 16 2HH1 ARG 16 3.938 -17.158 4.662 137 HH22 ARG 16 1HH1 ARG 16 4.442 -17.953 3.147 138 H SER 17 H SER 17 2.693 -9.921 1.761 139 HA SER 17 HA SER 17 0.335 -11.539 1.058 140 HB2 SER 17 2HB SER 17 0.171 -8.869 2.473 141 HB3 SER 17 1HB SER 17 -1.125 -9.500 1.425 142 HG SER 17 HG SER 17 -0.056 -11.276 3.380 143 H ALA 18 H ALA 18 -0.690 -10.875 -0.785 144 HA ALA 18 HA ALA 18 0.733 -8.869 -2.485 145 HB1 ALA 18 1HB ALA 18 -0.079 -10.107 -4.382 146 HB2 ALA 18 2HB ALA 18 0.950 -11.097 -3.319 147 HB3 ALA 18 3HB ALA 18 -0.817 -11.308 -3.296 148 H GLN 19 H GLN 19 -2.581 -10.327 -2.629 149 HA GLN 19 HA GLN 19 -3.804 -7.944 -3.464 150 HB2 GLN 19 2HB GLN 19 -4.487 -10.590 -3.409 151 HB3 GLN 19 1HB GLN 19 -5.428 -10.022 -2.023 152 HG2 GLN 19 2HG GLN 19 -6.527 -8.300 -3.459 153 HG3 GLN 19 1HG GLN 19 -5.556 -8.785 -4.828 154 HE21 GLN 19 2HE2 GLN 19 -7.038 -9.520 -6.198 155 HE22 GLN 19 1HE2 GLN 19 -8.148 -10.870 -5.843 156 H ALA 20 H ALA 20 -3.854 -9.278 -0.088 157 HA ALA 20 HA ALA 20 -5.209 -7.214 1.192 158 HB1 ALA 20 1HB ALA 20 -3.988 -7.845 3.154 159 HB2 ALA 20 2HB ALA 20 -4.528 -9.277 2.246 160 HB3 ALA 20 3HB ALA 20 -2.826 -8.764 2.169 161 H LEU 21 H LEU 21 -1.744 -7.198 0.209 162 HA LEU 21 HA LEU 21 -1.109 -4.626 1.395 163 HB2 LEU 21 2HB LEU 21 0.407 -6.525 1.056 164 HB3 LEU 21 1HB LEU 21 0.337 -6.159 -0.709 165 HG LEU 21 HG LEU 21 2.405 -5.306 0.548 166 HD11 LEU 21 1HD1 LEU 21 2.543 -3.269 -0.631 167 HD12 LEU 21 2HD1 LEU 21 1.907 -4.586 -1.645 168 HD13 LEU 21 3HD1 LEU 21 0.806 -3.339 -1.011 169 HD21 LEU 21 3HD2 LEU 21 1.275 -4.519 2.586 170 HD22 LEU 21 1HD2 LEU 21 2.179 -3.227 1.761 171 HD23 LEU 21 2HD2 LEU 21 0.406 -3.303 1.620 172 H GLY 22 H GLY 22 -1.836 -5.719 -2.040 173 HA2 GLY 22 2HA GLY 22 -1.778 -3.259 -3.343 174 HA3 GLY 22 1HA GLY 22 -2.863 -4.562 -3.753 175 H GLY 23 H GLY 23 -4.702 -4.728 -1.722 176 HA2 GLY 23 2HA GLY 23 -6.419 -2.467 -1.920 177 HA3 GLY 23 1HA GLY 23 -6.514 -3.710 -0.708 178 H HIS 24 H HIS 24 -3.938 -3.269 0.545 179 HA HIS 24 HA HIS 24 -4.769 -1.326 2.404 180 HB2 HIS 24 2HB HIS 24 -3.651 -3.109 3.269 181 HB3 HIS 24 1HB HIS 24 -2.328 -3.001 2.066 182 HD1 HIS 24 1HD HIS 24 -3.037 -2.338 5.429 183 HD2 HIS 24 2HD HIS 24 -0.830 -0.395 2.481 184 HE1 HIS 24 1HE HIS 24 -1.382 -0.733 6.687 185 H MET 25 H MET 25 -2.230 -1.350 -0.142 186 HA MET 25 HA MET 25 -1.209 1.238 -0.003 187 HB2 MET 25 2HB MET 25 -0.821 -0.958 -1.487 188 HB3 MET 25 1HB MET 25 -1.807 -0.002 -2.640 189 HG2 MET 25 2HG MET 25 0.724 0.978 -1.319 190 HG3 MET 25 1HG MET 25 0.643 0.214 -2.944 191 HE1 MET 25 3HE MET 25 1.074 1.610 -4.801 192 HE2 MET 25 1HE MET 25 1.180 3.383 -4.684 193 HE3 MET 25 2HE MET 25 2.121 2.360 -3.573 194 H ASN 26 H ASN 26 -4.108 0.128 -1.893 195 HA ASN 26 HA ASN 26 -4.839 2.690 -2.849 196 HB2 ASN 26 2HB ASN 26 -5.734 0.289 -3.545 197 HB3 ASN 26 1HB ASN 26 -6.840 0.453 -2.219 198 HD21 ASN 26 2HD2 ASN 26 -7.686 0.097 -4.762 199 HD22 ASN 26 1HD2 ASN 26 -8.492 1.586 -5.324 200 H VAL 27 H VAL 27 -5.836 1.059 0.217 201 HA VAL 27 HA VAL 27 -7.578 3.055 1.105 202 HB VAL 27 HB VAL 27 -7.230 0.700 1.881 203 HG11 VAL 27 1HG1 VAL 27 -6.258 0.497 4.112 204 HG12 VAL 27 2HG1 VAL 27 -5.008 0.853 2.897 205 HG13 VAL 27 3HG1 VAL 27 -5.586 2.139 3.982 206 HG21 VAL 27 3HG2 VAL 27 -9.066 2.101 2.394 207 HG22 VAL 27 1HG2 VAL 27 -8.516 1.261 3.863 208 HG23 VAL 27 2HG2 VAL 27 -8.118 2.978 3.618 209 H HIS 28 H HIS 28 -4.070 3.348 0.880 210 HA HIS 28 HA HIS 28 -3.536 5.209 2.780 211 HB2 HIS 28 2HB HIS 28 -2.475 4.874 0.011 212 HB3 HIS 28 1HB HIS 28 -1.848 6.092 1.165 213 HD1 HIS 28 1HD HIS 28 -2.154 4.210 3.640 214 HD2 HIS 28 2HD HIS 28 -0.188 3.286 0.087 215 HE1 HIS 28 1HE HIS 28 -0.412 2.336 4.228 216 H ARG 29 H ARG 29 -5.649 5.642 -0.066 217 HA ARG 29 HA ARG 29 -6.959 7.384 -0.755 218 HB2 ARG 29 2HB ARG 29 -6.556 7.963 2.184 219 HB3 ARG 29 1HB ARG 29 -7.562 9.022 1.138 220 HG2 ARG 29 2HG ARG 29 -8.167 6.077 1.280 221 HG3 ARG 29 1HG ARG 29 -8.684 7.134 2.592 222 HD2 ARG 29 2HD ARG 29 -9.501 8.627 0.499 223 HD3 ARG 29 1HD ARG 29 -9.605 7.000 -0.228 224 HE ARG 29 HE ARG 29 -11.259 8.113 1.850 225 HH11 ARG 29 2HH2 ARG 29 -10.287 5.069 0.338 226 HH12 ARG 29 1HH2 ARG 29 -11.537 4.134 1.203 227 HH21 ARG 29 2HH1 ARG 29 -12.850 6.903 2.914 228 HH22 ARG 29 1HH1 ARG 29 -12.951 5.146 2.620 229 H ARG 30 H ARG 30 -4.786 7.809 -1.984 230 HA ARG 30 HA ARG 30 -4.465 10.596 -2.279 231 HB2 ARG 30 2HB ARG 30 -3.244 10.086 -0.042 232 HB3 ARG 30 1HB ARG 30 -2.038 9.230 -1.055 233 HG2 ARG 30 2HG ARG 30 -1.218 11.209 -1.967 234 HG3 ARG 30 1HG ARG 30 -2.727 12.090 -1.708 235 HD2 ARG 30 2HD ARG 30 -1.512 11.139 0.794 236 HD3 ARG 30 1HD ARG 30 -0.470 12.254 -0.132 237 HE ARG 30 HE ARG 30 -2.961 13.399 -0.234 238 HH11 ARG 30 2HH2 ARG 30 -1.492 12.084 2.681 239 HH12 ARG 30 1HH2 ARG 30 -1.940 13.506 3.661 240 HH21 ARG 30 2HH1 ARG 30 -3.626 15.120 1.055 241 HH22 ARG 30 1HH1 ARG 30 -3.125 15.175 2.766 242 H ASP 31 H ASP 31 -2.961 11.138 -3.920 243 HA ASP 31 HA ASP 31 -1.704 10.936 -5.810 244 HB2 ASP 31 2HB ASP 31 -1.522 7.982 -5.521 245 HB3 ASP 31 1HB ASP 31 -0.461 9.135 -6.403 246 H ARG 32 H ARG 32 -2.172 8.283 -7.467 247 HA ARG 32 HA ARG 32 -4.319 8.968 -9.094 248 HB2 ARG 32 2HB ARG 32 -3.960 6.512 -9.882 249 HB3 ARG 32 1HB ARG 32 -2.454 7.356 -9.739 250 HG2 ARG 32 2HG ARG 32 -2.483 6.295 -7.259 251 HG3 ARG 32 1HG ARG 32 -3.524 5.141 -8.037 252 HD2 ARG 32 2HD ARG 32 -0.786 5.908 -9.084 253 HD3 ARG 32 1HD ARG 32 -1.140 4.511 -8.072 254 HE ARG 32 HE ARG 32 -2.876 4.157 -10.074 255 HH11 ARG 32 2HH2 ARG 32 0.588 4.937 -10.178 256 HH12 ARG 32 1HH2 ARG 32 0.839 4.026 -11.692 257 HH21 ARG 32 2HH1 ARG 32 -2.514 3.055 -12.028 258 HH22 ARG 32 1HH1 ARG 32 -0.865 2.994 -12.707 259 H ALA 33 H ALA 33 -6.390 8.259 -9.332 260 HA ALA 33 HA ALA 33 -8.584 7.821 -8.671 261 HB1 ALA 33 1HB ALA 33 -9.074 5.904 -7.417 262 HB2 ALA 33 2HB ALA 33 -7.910 5.564 -8.719 263 HB3 ALA 33 3HB ALA 33 -7.351 5.672 -7.033 264 H ARG 34 H ARG 34 -9.448 9.517 -7.771 265 HA ARG 34 HA ARG 34 -8.774 10.557 -5.191 266 HB2 ARG 34 2HB ARG 34 -9.808 11.919 -7.097 267 HB3 ARG 34 1HB ARG 34 -11.297 11.034 -6.894 268 HG2 ARG 34 2HG ARG 34 -10.420 12.126 -4.330 269 HG3 ARG 34 1HG ARG 34 -10.543 13.374 -5.558 270 HD2 ARG 34 2HD ARG 34 -12.757 11.352 -5.266 271 HD3 ARG 34 1HD ARG 34 -12.636 12.735 -4.157 272 HE ARG 34 HE ARG 34 -12.375 13.951 -6.519 273 HH11 ARG 34 2HH2 ARG 34 -14.822 11.531 -5.588 274 HH12 ARG 34 1HH2 ARG 34 -16.063 12.288 -6.623 275 HH21 ARG 34 2HH1 ARG 34 -13.982 14.845 -7.803 276 HH22 ARG 34 1HH1 ARG 34 -15.602 14.100 -7.835 277 H LEU 35 H LEU 35 -11.967 9.145 -5.965 278 HA LEU 35 HA LEU 35 -13.500 8.145 -4.649 279 HB2 LEU 35 2HB LEU 35 -11.008 6.559 -4.215 280 HB3 LEU 35 1HB LEU 35 -12.515 6.101 -3.432 281 HG LEU 35 HG LEU 35 -12.613 6.752 -6.358 282 HD11 LEU 35 1HD1 LEU 35 -11.940 4.449 -6.904 283 HD12 LEU 35 2HD1 LEU 35 -10.604 5.341 -6.137 284 HD13 LEU 35 3HD1 LEU 35 -11.539 4.155 -5.195 285 HD21 LEU 35 3HD2 LEU 35 -14.662 6.195 -5.082 286 HD22 LEU 35 1HD2 LEU 35 -14.292 4.943 -6.292 287 HD23 LEU 35 2HD2 LEU 35 -13.925 4.656 -4.574 288 H ARG 36 H ARG 36 -13.672 10.278 -3.483 289 HA ARG 36 HA ARG 36 -13.249 9.943 -0.596 290 HB2 ARG 36 2HB ARG 36 -11.539 11.553 -2.037 291 HB3 ARG 36 1HB ARG 36 -12.841 12.696 -1.795 292 HG2 ARG 36 2HG ARG 36 -12.730 12.089 0.686 293 HG3 ARG 36 1HG ARG 36 -11.197 11.278 0.290 294 HD2 ARG 36 2HD ARG 36 -10.529 13.495 -0.875 295 HD3 ARG 36 1HD ARG 36 -11.904 14.220 -0.022 296 HE ARG 36 HE ARG 36 -10.164 12.682 1.694 297 HH11 ARG 36 2HH2 ARG 36 -10.783 15.940 0.422 298 HH12 ARG 36 1HH2 ARG 36 -9.651 16.696 1.575 299 HH21 ARG 36 2HH1 ARG 36 -8.804 13.701 3.185 300 HH22 ARG 36 1HH1 ARG 36 -8.568 15.467 3.093 301 H LEU 37 H LEU 37 -14.655 11.409 0.645 302 HA LEU 37 HA LEU 37 -17.324 11.442 0.075 303 HB2 LEU 37 2HB LEU 37 -15.481 12.627 2.024 304 HB3 LEU 37 1HB LEU 37 -16.784 13.744 1.695 305 HG LEU 37 HG LEU 37 -17.582 10.911 2.113 306 HD11 LEU 37 1HD1 LEU 37 -17.407 11.175 4.560 307 HD12 LEU 37 2HD1 LEU 37 -15.800 11.219 3.797 308 HD13 LEU 37 3HD1 LEU 37 -16.570 12.730 4.337 309 HD21 LEU 37 3HD2 LEU 37 -19.217 12.729 1.712 310 HD22 LEU 37 1HD2 LEU 37 -19.393 12.052 3.349 311 HD23 LEU 37 2HD2 LEU 37 -18.574 13.615 3.115 312 HN1 NH2 38 3HN NH2 38 -15.754 11.750 -0.583 313 HN2 NH2 38 2HN NH2 38 -17.447 11.482 -0.332 Start of MODEL 11 1 H1 ACE 0 2H1 ACE 0 2.052 -8.300 -9.553 2 H2 ACE 0 3H1 ACE 0 1.548 -9.914 -8.998 3 H3 ACE 0 1H1 ACE 0 0.416 -8.543 -8.897 4 H TRP 1 H TRP 1 1.409 -10.383 -6.837 5 HA TRP 1 HA TRP 1 2.734 -8.363 -5.045 6 HB2 TRP 1 2HB TRP 1 0.427 -10.233 -4.584 7 HB3 TRP 1 1HB TRP 1 1.498 -9.736 -3.237 8 HD1 TRP 1 HD TRP 1 -1.728 -8.806 -4.410 9 HE1 TRP 1 1HE TRP 1 -2.331 -6.352 -3.867 10 HE3 TRP 1 3HE TRP 1 2.989 -7.132 -3.527 11 HZ2 TRP 1 2HZ TRP 1 -0.930 -3.938 -3.336 12 HZ3 TRP 1 3HZ TRP 1 3.286 -4.711 -3.003 13 HH2 TRP 1 HH TRP 1 1.422 -3.132 -2.904 14 HA PRO 2 HA PRO 2 5.556 -11.983 -5.499 15 HB2 PRO 2 2HB PRO 2 7.778 -10.610 -5.641 16 HB3 PRO 2 1HB PRO 2 6.694 -10.979 -7.066 17 HG2 PRO 2 2HG PRO 2 7.018 -8.463 -5.437 18 HG3 PRO 2 1HG PRO 2 6.896 -8.651 -7.255 19 HD2 PRO 2 1HD PRO 2 4.607 -8.028 -5.607 20 HD3 PRO 2 2HD PRO 2 4.478 -9.007 -7.139 21 HA PRO 3 HA PRO 3 6.652 -12.029 -1.164 22 HB2 PRO 3 2HB PRO 3 8.564 -13.941 -1.139 23 HB3 PRO 3 1HB PRO 3 6.877 -14.349 -1.442 24 HG2 PRO 3 2HG PRO 3 9.106 -13.899 -3.492 25 HG3 PRO 3 1HG PRO 3 7.972 -15.243 -3.406 26 HD2 PRO 3 1HD PRO 3 7.458 -13.011 -5.030 27 HD3 PRO 3 2HD PRO 3 6.085 -13.835 -4.148 28 H ARG 4 H ARG 4 8.990 -12.275 0.083 29 HA ARG 4 HA ARG 4 10.717 -10.962 0.941 30 HB2 ARG 4 2HB ARG 4 11.365 -10.484 -1.996 31 HB3 ARG 4 1HB ARG 4 12.344 -9.956 -0.657 32 HG2 ARG 4 2HG ARG 4 12.118 -12.583 -0.020 33 HG3 ARG 4 1HG ARG 4 11.983 -12.663 -1.780 34 HD2 ARG 4 2HD ARG 4 14.150 -10.823 -0.891 35 HD3 ARG 4 1HD ARG 4 14.405 -12.459 -0.371 36 HE ARG 4 HE ARG 4 13.688 -12.531 -3.067 37 HH11 ARG 4 2HH2 ARG 4 16.262 -11.007 -1.168 38 HH12 ARG 4 1HH2 ARG 4 17.507 -11.357 -2.397 39 HH21 ARG 4 2HH1 ARG 4 15.325 -12.921 -4.633 40 HH22 ARG 4 1HH1 ARG 4 16.995 -12.398 -4.285 41 H SER 5 H SER 5 11.578 -8.966 1.398 42 HA SER 5 HA SER 5 9.669 -6.903 1.816 43 HB2 SER 5 2HB SER 5 12.704 -6.750 1.790 44 HB3 SER 5 1HB SER 5 11.593 -5.586 2.519 45 HG SER 5 HG SER 5 12.376 -7.008 4.113 46 H TYR 6 H TYR 6 9.016 -5.243 0.811 47 HA TYR 6 HA TYR 6 10.585 -4.136 -1.539 48 HB2 TYR 6 1HB TYR 6 7.699 -4.719 -1.508 49 HB3 TYR 6 2HB TYR 6 8.409 -3.714 -2.582 50 HD1 TYR 6 2HD TYR 6 10.394 -4.624 -3.965 51 HD2 TYR 6 1HD TYR 6 7.473 -7.046 -1.949 52 HE1 TYR 6 2HE TYR 6 10.908 -6.486 -5.490 53 HE2 TYR 6 1HE TYR 6 7.881 -8.864 -3.554 54 HH TYR 6 HH TYR 6 10.428 -8.535 -6.085 55 H THR 7 H THR 7 10.258 -2.047 -2.157 56 HA THR 7 HA THR 7 9.925 -0.161 0.060 57 HB THR 7 HB THR 7 10.670 1.495 -1.650 58 HG1 THR 7 1HG THR 7 11.434 0.562 -3.675 59 HG21 THR 7 3HG2 THR 7 12.421 -0.972 -1.511 60 HG22 THR 7 1HG2 THR 7 12.931 0.681 -1.929 61 HG23 THR 7 2HG2 THR 7 12.348 0.318 -0.288 62 H CYS 8 H CYS 8 8.562 1.787 -0.231 63 HA CYS 8 HA CYS 8 5.974 1.064 -1.378 64 HB2 CYS 8 2HB CYS 8 6.641 2.086 1.079 65 HB3 CYS 8 1HB CYS 8 6.112 3.527 0.188 66 H SER 9 H SER 9 8.723 2.495 -2.531 67 HA SER 9 HA SER 9 9.438 4.226 -3.876 68 HB2 SER 9 2HB SER 9 8.403 4.993 -5.555 69 HB3 SER 9 1HB SER 9 7.695 3.366 -5.302 70 HG SER 9 HG SER 9 5.772 4.235 -5.104 71 H PHE 10 H PHE 10 6.316 5.544 -2.587 72 HA PHE 10 HA PHE 10 7.195 8.160 -2.104 73 HB2 PHE 10 1HB PHE 10 5.102 6.517 -0.946 74 HB3 PHE 10 2HB PHE 10 5.456 7.958 -0.264 75 HD1 PHE 10 1HD PHE 10 4.970 10.068 -1.280 76 HD2 PHE 10 2HD PHE 10 3.844 6.300 -2.998 77 HE1 PHE 10 1HE PHE 10 3.187 11.199 -2.577 78 HE2 PHE 10 2HE PHE 10 2.058 7.427 -4.296 79 HZ PHE 10 HZ PHE 10 1.744 9.881 -4.106 80 H CYS 11 H CYS 11 7.431 5.418 0.365 81 HA CYS 11 HA CYS 11 9.052 7.388 1.836 82 HB2 CYS 11 2HB CYS 11 8.499 6.199 3.865 83 HB3 CYS 11 1HB CYS 11 7.019 6.714 3.032 84 H LYS 12 H LYS 12 9.850 5.410 -0.475 85 HA LYS 12 HA LYS 12 10.664 3.093 -0.662 86 HB2 LYS 12 2HB LYS 12 13.029 3.499 -0.778 87 HB3 LYS 12 1HB LYS 12 12.151 4.950 -1.384 88 HG2 LYS 12 2HG LYS 12 13.140 4.904 1.431 89 HG3 LYS 12 1HG LYS 12 14.298 5.168 0.089 90 HD2 LYS 12 2HD LYS 12 12.886 7.102 -0.667 91 HD3 LYS 12 1HD LYS 12 11.861 6.876 0.753 92 HE2 LYS 12 2HE LYS 12 13.798 7.303 2.247 93 HE3 LYS 12 1HE LYS 12 14.867 7.441 0.863 94 HZ1 LYS 12 3HZ LYS 12 12.573 9.177 1.441 95 HZ2 LYS 12 1HZ LYS 12 14.200 9.540 1.669 96 HZ3 LYS 12 2HZ LYS 12 13.599 9.310 0.115 97 H ARG 13 H ARG 13 9.588 3.203 2.099 98 HA ARG 13 HA ARG 13 11.449 1.676 3.613 99 HB2 ARG 13 2HB ARG 13 9.748 3.164 4.593 100 HB3 ARG 13 1HB ARG 13 8.453 2.136 3.896 101 HG2 ARG 13 2HG ARG 13 9.362 0.237 5.363 102 HG3 ARG 13 1HG ARG 13 10.364 1.428 6.166 103 HD2 ARG 13 2HD ARG 13 7.416 2.068 5.976 104 HD3 ARG 13 1HD ARG 13 7.891 0.821 7.076 105 HE ARG 13 HE ARG 13 8.283 3.607 7.325 106 HH11 ARG 13 2HH2 ARG 13 9.774 0.529 8.289 107 HH12 ARG 13 1HH2 ARG 13 10.375 1.205 9.827 108 HH21 ARG 13 2HH1 ARG 13 9.069 4.409 9.308 109 HH22 ARG 13 1HH1 ARG 13 9.991 3.323 10.383 110 H GLU 14 H GLU 14 11.792 -0.284 3.821 111 HA GLU 14 HA GLU 14 10.712 -2.385 2.085 112 HB2 GLU 14 2HB GLU 14 12.094 -3.876 3.300 113 HB3 GLU 14 1HB GLU 14 12.909 -2.541 2.408 114 HG2 GLU 14 2HG GLU 14 12.501 -2.365 5.407 115 HG3 GLU 14 1HG GLU 14 13.853 -3.256 4.743 116 H PHE 15 H PHE 15 8.726 -2.931 2.323 117 HA PHE 15 HA PHE 15 7.710 -3.881 4.943 118 HB2 PHE 15 1HB PHE 15 6.523 -3.140 2.373 119 HB3 PHE 15 2HB PHE 15 5.726 -4.206 3.318 120 HD1 PHE 15 2HD PHE 15 7.015 -0.777 3.188 121 HD2 PHE 15 1HD PHE 15 4.444 -3.590 5.172 122 HE1 PHE 15 2HE PHE 15 6.061 1.050 4.567 123 HE2 PHE 15 1HE PHE 15 3.574 -1.778 6.620 124 HZ PHE 15 HZ PHE 15 4.627 0.473 6.516 125 H ARG 16 H ARG 16 7.589 -5.895 5.446 126 HA ARG 16 HA ARG 16 8.369 -8.033 3.642 127 HB2 ARG 16 2HB ARG 16 8.218 -9.370 5.846 128 HB3 ARG 16 1HB ARG 16 9.187 -7.946 6.062 129 HG2 ARG 16 2HG ARG 16 7.861 -7.403 7.795 130 HG3 ARG 16 1HG ARG 16 6.540 -7.120 6.695 131 HD2 ARG 16 2HD ARG 16 5.547 -8.700 7.945 132 HD3 ARG 16 1HD ARG 16 6.389 -9.818 6.859 133 HE ARG 16 HE ARG 16 7.813 -10.397 8.553 134 HH11 ARG 16 2HH2 ARG 16 5.904 -7.613 9.665 135 HH12 ARG 16 1HH2 ARG 16 6.555 -7.719 11.323 136 HH21 ARG 16 2HH1 ARG 16 8.593 -10.492 10.694 137 HH22 ARG 16 1HH1 ARG 16 8.022 -9.291 11.884 138 H SER 17 H SER 17 5.840 -6.703 2.940 139 HA SER 17 HA SER 17 3.868 -8.883 2.953 140 HB2 SER 17 2HB SER 17 2.201 -7.676 4.274 141 HB3 SER 17 1HB SER 17 3.547 -8.287 5.234 142 HG SER 17 HG SER 17 3.307 -6.225 5.932 143 H ALA 18 H ALA 18 2.692 -8.829 1.359 144 HA ALA 18 HA ALA 18 2.754 -6.960 -0.689 145 HB1 ALA 18 1HB ALA 18 0.948 -8.368 -1.614 146 HB2 ALA 18 2HB ALA 18 2.296 -9.320 -0.946 147 HB3 ALA 18 3HB ALA 18 0.779 -9.160 -0.029 148 H GLN 19 H GLN 19 -0.273 -7.718 1.145 149 HA GLN 19 HA GLN 19 -1.663 -5.370 0.337 150 HB2 GLN 19 2HB GLN 19 -2.123 -7.318 2.633 151 HB3 GLN 19 1HB GLN 19 -3.237 -6.025 2.198 152 HG2 GLN 19 2HG GLN 19 -3.447 -6.991 -0.089 153 HG3 GLN 19 1HG GLN 19 -2.363 -8.308 0.385 154 HE21 GLN 19 2HE2 GLN 19 -5.568 -6.939 0.645 155 HE22 GLN 19 1HE2 GLN 19 -6.302 -8.296 1.542 156 H ALA 20 H ALA 20 0.111 -5.885 3.446 157 HA ALA 20 HA ALA 20 -0.486 -3.297 4.414 158 HB1 ALA 20 1HB ALA 20 1.290 -3.711 6.010 159 HB2 ALA 20 2HB ALA 20 0.127 -5.052 5.878 160 HB3 ALA 20 3HB ALA 20 1.731 -5.187 5.119 161 H LEU 21 H LEU 21 1.800 -4.194 1.858 162 HA LEU 21 HA LEU 21 3.041 -1.573 1.895 163 HB2 LEU 21 2HB LEU 21 3.835 -3.959 1.069 164 HB3 LEU 21 1HB LEU 21 3.017 -3.435 -0.437 165 HG LEU 21 HG LEU 21 5.131 -1.679 0.876 166 HD11 LEU 21 1HD1 LEU 21 6.720 -2.833 -0.615 167 HD12 LEU 21 2HD1 LEU 21 6.011 -3.995 0.532 168 HD13 LEU 21 3HD1 LEU 21 5.434 -3.941 -1.151 169 HD21 LEU 21 3HD2 LEU 21 3.735 -0.668 -0.867 170 HD22 LEU 21 1HD2 LEU 21 5.436 -0.855 -1.354 171 HD23 LEU 21 2HD2 LEU 21 4.203 -1.976 -1.980 172 H GLY 22 H GLY 22 0.740 -3.303 -0.429 173 HA2 GLY 22 2HA GLY 22 0.074 -1.123 -2.074 174 HA3 GLY 22 1HA GLY 22 -0.999 -2.437 -1.724 175 H GLY 23 H GLY 23 -1.678 -2.166 0.922 176 HA2 GLY 23 2HA GLY 23 -3.526 0.003 1.027 177 HA3 GLY 23 1HA GLY 23 -3.022 -1.021 2.357 178 H HIS 24 H HIS 24 -0.148 -0.373 2.383 179 HA HIS 24 HA HIS 24 -0.355 1.992 3.926 180 HB2 HIS 24 2HB HIS 24 1.124 0.372 4.639 181 HB3 HIS 24 1HB HIS 24 1.938 0.289 3.045 182 HD1 HIS 24 1HD HIS 24 2.422 1.521 6.260 183 HD2 HIS 24 2HD HIS 24 3.130 3.046 2.452 184 HE1 HIS 24 1HE HIS 24 4.207 3.426 6.551 185 H MET 25 H MET 25 1.040 1.270 0.657 186 HA MET 25 HA MET 25 1.835 3.820 -0.174 187 HB2 MET 25 2HB MET 25 1.737 1.233 -1.243 188 HB3 MET 25 1HB MET 25 0.574 2.058 -2.220 189 HG2 MET 25 2HG MET 25 3.229 3.306 -1.721 190 HG3 MET 25 1HG MET 25 3.004 1.974 -2.905 191 HE1 MET 25 3HE MET 25 2.556 2.293 -5.200 192 HE2 MET 25 1HE MET 25 2.728 3.911 -5.920 193 HE3 MET 25 2HE MET 25 3.971 3.296 -4.804 194 H ASN 26 H ASN 26 -1.431 2.301 -0.564 195 HA ASN 26 HA ASN 26 -2.661 4.584 -1.669 196 HB2 ASN 26 2HB ASN 26 -3.464 2.057 -1.516 197 HB3 ASN 26 1HB ASN 26 -4.089 2.489 0.056 198 HD21 ASN 26 2HD2 ASN 26 -6.175 2.018 -0.638 199 HD22 ASN 26 1HD2 ASN 26 -7.069 3.150 -1.688 200 H VAL 27 H VAL 27 -2.329 3.747 1.838 201 HA VAL 27 HA VAL 27 -3.750 5.940 2.793 202 HB VAL 27 HB VAL 27 -2.900 3.935 3.985 203 HG11 VAL 27 1HG1 VAL 27 -1.115 4.381 5.591 204 HG12 VAL 27 2HG1 VAL 27 -0.483 4.316 3.929 205 HG13 VAL 27 3HG1 VAL 27 -0.705 5.887 4.736 206 HG21 VAL 27 3HG2 VAL 27 -4.501 5.497 4.779 207 HG22 VAL 27 1HG2 VAL 27 -3.338 5.113 6.070 208 HG23 VAL 27 2HG2 VAL 27 -3.225 6.662 5.201 209 H HIS 28 H HIS 28 -0.572 6.061 1.178 210 HA HIS 28 HA HIS 28 0.480 8.350 2.182 211 HB2 HIS 28 2HB HIS 28 0.515 7.239 -0.588 212 HB3 HIS 28 1HB HIS 28 1.446 8.685 -0.087 213 HD1 HIS 28 1HD HIS 28 2.052 7.456 2.757 214 HD2 HIS 28 2HD HIS 28 2.827 5.695 -0.935 215 HE1 HIS 28 1HE HIS 28 3.999 5.741 3.155 216 H ARG 29 H ARG 29 -2.259 8.018 -0.110 217 HA ARG 29 HA ARG 29 -3.354 10.567 0.537 218 HB2 ARG 29 2HB ARG 29 -1.363 11.045 -1.069 219 HB3 ARG 29 1HB ARG 29 -2.391 10.277 -2.323 220 HG2 ARG 29 2HG ARG 29 -3.682 12.470 -0.781 221 HG3 ARG 29 1HG ARG 29 -2.350 12.962 -1.822 222 HD2 ARG 29 2HD ARG 29 -3.524 11.473 -3.609 223 HD3 ARG 29 1HD ARG 29 -4.947 11.658 -2.540 224 HE ARG 29 HE ARG 29 -3.898 14.195 -2.769 225 HH11 ARG 29 2HH2 ARG 29 -4.930 11.868 -5.239 226 HH12 ARG 29 1HH2 ARG 29 -5.451 13.156 -6.359 227 HH21 ARG 29 2HH1 ARG 29 -4.527 15.797 -4.248 228 HH22 ARG 29 1HH1 ARG 29 -5.228 15.312 -5.815 229 H ARG 30 H ARG 30 -5.416 10.096 0.496 230 HA ARG 30 HA ARG 30 -7.464 9.310 0.048 231 HB2 ARG 30 2HB ARG 30 -6.413 10.234 -2.409 232 HB3 ARG 30 1HB ARG 30 -6.878 8.629 -2.843 233 HG2 ARG 30 2HG ARG 30 -9.094 8.979 -2.350 234 HG3 ARG 30 1HG ARG 30 -8.731 10.483 -1.427 235 HD2 ARG 30 2HD ARG 30 -7.502 10.903 -3.948 236 HD3 ARG 30 1HD ARG 30 -9.020 10.133 -4.380 237 HE ARG 30 HE ARG 30 -10.003 12.084 -3.993 238 HH11 ARG 30 2HH2 ARG 30 -7.060 12.233 -1.997 239 HH12 ARG 30 1HH2 ARG 30 -7.511 13.824 -1.326 240 HH21 ARG 30 2HH1 ARG 30 -10.485 14.104 -3.145 241 HH22 ARG 30 1HH1 ARG 30 -9.381 14.848 -1.957 242 H ASP 31 H ASP 31 -7.018 7.638 1.505 243 HA ASP 31 HA ASP 31 -6.604 4.904 0.506 244 HB2 ASP 31 2HB ASP 31 -5.732 5.806 2.738 245 HB3 ASP 31 1HB ASP 31 -7.365 5.748 3.316 246 H ARG 32 H ARG 32 -9.369 6.693 2.035 247 HA ARG 32 HA ARG 32 -11.264 4.755 0.805 248 HB2 ARG 32 2HB ARG 32 -11.266 5.922 3.619 249 HB3 ARG 32 1HB ARG 32 -12.725 5.319 2.847 250 HG2 ARG 32 2HG ARG 32 -11.555 3.078 2.527 251 HG3 ARG 32 1HG ARG 32 -10.202 3.696 3.438 252 HD2 ARG 32 2HD ARG 32 -13.021 3.650 4.602 253 HD3 ARG 32 1HD ARG 32 -11.905 2.331 4.768 254 HE ARG 32 HE ARG 32 -11.920 4.786 6.165 255 HH11 ARG 32 2HH2 ARG 32 -9.622 2.319 5.025 256 HH12 ARG 32 1HH2 ARG 32 -8.523 2.594 6.403 257 HH21 ARG 32 2HH1 ARG 32 -10.474 5.096 7.879 258 HH22 ARG 32 1HH1 ARG 32 -8.987 4.113 7.961 259 H ALA 33 H ALA 33 -12.938 5.530 -0.172 260 HA ALA 33 HA ALA 33 -13.452 8.487 -0.274 261 HB1 ALA 33 1HB ALA 33 -13.744 8.355 -2.649 262 HB2 ALA 33 2HB ALA 33 -12.080 7.942 -2.170 263 HB3 ALA 33 3HB ALA 33 -13.216 6.656 -2.642 264 H ARG 34 H ARG 34 -14.756 5.392 -1.531 265 HA ARG 34 HA ARG 34 -17.248 5.439 -0.147 266 HB2 ARG 34 2HB ARG 34 -17.741 7.345 -1.757 267 HB3 ARG 34 1HB ARG 34 -17.408 6.273 -3.096 268 HG2 ARG 34 2HG ARG 34 -19.308 5.013 -1.302 269 HG3 ARG 34 1HG ARG 34 -19.851 6.629 -1.760 270 HD2 ARG 34 2HD ARG 34 -19.887 6.124 -4.033 271 HD3 ARG 34 1HD ARG 34 -18.755 4.756 -3.849 272 HE ARG 34 HE ARG 34 -20.481 3.422 -3.006 273 HH11 ARG 34 2HH2 ARG 34 -21.775 6.669 -3.632 274 HH12 ARG 34 1HH2 ARG 34 -23.464 6.095 -3.618 275 HH21 ARG 34 2HH1 ARG 34 -22.638 2.749 -2.946 276 HH22 ARG 34 1HH1 ARG 34 -23.940 3.934 -3.237 277 H LEU 35 H LEU 35 -16.349 4.484 -3.491 278 HA LEU 35 HA LEU 35 -16.143 2.453 -4.536 279 HB2 LEU 35 2HB LEU 35 -15.567 1.304 -1.783 280 HB3 LEU 35 1HB LEU 35 -15.314 0.502 -3.313 281 HG LEU 35 HG LEU 35 -14.022 3.143 -3.197 282 HD11 LEU 35 1HD1 LEU 35 -12.279 2.447 -1.633 283 HD12 LEU 35 2HD1 LEU 35 -13.862 2.569 -0.828 284 HD13 LEU 35 3HD1 LEU 35 -13.199 0.972 -1.251 285 HD21 LEU 35 3HD2 LEU 35 -13.619 1.451 -4.955 286 HD22 LEU 35 1HD2 LEU 35 -12.138 1.803 -4.032 287 HD23 LEU 35 2HD2 LEU 35 -13.049 0.306 -3.717 288 H ARG 36 H ARG 36 -17.303 0.198 -4.692 289 HA ARG 36 HA ARG 36 -19.990 0.279 -4.727 290 HB2 ARG 36 2HB ARG 36 -18.054 -2.003 -4.152 291 HB3 ARG 36 1HB ARG 36 -19.781 -2.318 -4.164 292 HG2 ARG 36 2HG ARG 36 -19.989 -1.723 -6.460 293 HG3 ARG 36 1HG ARG 36 -18.434 -0.901 -6.484 294 HD2 ARG 36 2HD ARG 36 -18.617 -3.874 -5.887 295 HD3 ARG 36 1HD ARG 36 -18.560 -3.259 -7.538 296 HE ARG 36 HE ARG 36 -16.408 -3.472 -5.698 297 HH11 ARG 36 2HH2 ARG 36 -17.513 -1.503 -8.442 298 HH12 ARG 36 1HH2 ARG 36 -15.858 -0.956 -8.825 299 HH21 ARG 36 2HH1 ARG 36 -14.317 -2.761 -6.256 300 HH22 ARG 36 1HH1 ARG 36 -14.115 -1.644 -7.632 301 H LEU 37 H LEU 37 -18.210 -0.576 -1.789 302 HA LEU 37 HA LEU 37 -20.626 -0.058 -0.110 303 HB2 LEU 37 2HB LEU 37 -20.039 -1.799 1.368 304 HB3 LEU 37 1HB LEU 37 -20.422 -2.428 -0.272 305 HG LEU 37 HG LEU 37 -17.529 -2.059 0.534 306 HD11 LEU 37 1HD1 LEU 37 -17.557 -4.333 1.442 307 HD12 LEU 37 2HD1 LEU 37 -18.618 -3.273 2.400 308 HD13 LEU 37 3HD1 LEU 37 -19.323 -4.415 1.231 309 HD21 LEU 37 3HD2 LEU 37 -18.083 -2.641 -1.793 310 HD22 LEU 37 1HD2 LEU 37 -17.218 -3.948 -0.950 311 HD23 LEU 37 2HD2 LEU 37 -18.975 -4.068 -1.212 312 HN1 NH2 38 3HN NH2 38 -18.557 0.437 2.652 313 HN2 NH2 38 2HN NH2 38 -20.163 0.477 2.002 Start of MODEL 12 1 H1 ACE 0 2H1 ACE 0 12.238 -3.932 -2.723 2 H2 ACE 0 3H1 ACE 0 13.566 -4.924 -3.372 3 H3 ACE 0 1H1 ACE 0 12.418 -4.140 -4.482 4 H TRP 1 H TRP 1 13.243 -6.937 -2.849 5 HA TRP 1 HA TRP 1 10.464 -8.020 -2.847 6 HB2 TRP 1 2HB TRP 1 12.749 -8.958 -4.571 7 HB3 TRP 1 1HB TRP 1 11.460 -10.073 -4.015 8 HD1 TRP 1 HD TRP 1 12.258 -8.357 -6.925 9 HE1 TRP 1 1HE TRP 1 10.163 -7.562 -8.373 10 HE3 TRP 1 3HE TRP 1 8.800 -8.506 -3.312 11 HZ2 TRP 1 2HZ TRP 1 7.408 -7.132 -7.831 12 HZ3 TRP 1 3HZ TRP 1 6.488 -8.502 -3.830 13 HH2 TRP 1 HH TRP 1 5.672 -7.654 -6.106 14 HA PRO 2 HA PRO 2 12.657 -9.235 0.977 15 HB2 PRO 2 2HB PRO 2 10.569 -9.056 2.524 16 HB3 PRO 2 1HB PRO 2 11.595 -7.623 2.031 17 HG2 PRO 2 2HG PRO 2 8.840 -8.491 0.936 18 HG3 PRO 2 1HG PRO 2 9.337 -6.857 1.372 19 HD2 PRO 2 1HD PRO 2 9.549 -7.825 -1.255 20 HD3 PRO 2 2HD PRO 2 10.760 -6.639 -0.587 21 HA PRO 3 HA PRO 3 11.401 -13.515 0.764 22 HB2 PRO 3 2HB PRO 3 12.474 -14.466 2.991 23 HB3 PRO 3 1HB PRO 3 13.451 -13.959 1.614 24 HG2 PRO 3 2HG PRO 3 12.834 -12.405 4.172 25 HG3 PRO 3 1HG PRO 3 14.391 -12.614 3.374 26 HD2 PRO 3 1HD PRO 3 12.790 -10.349 2.925 27 HD3 PRO 3 2HD PRO 3 13.820 -11.047 1.592 28 H ARG 4 H ARG 4 11.071 -13.170 4.283 29 HA ARG 4 HA ARG 4 8.262 -14.020 4.030 30 HB2 ARG 4 2HB ARG 4 10.512 -14.343 6.005 31 HB3 ARG 4 1HB ARG 4 8.829 -14.376 6.622 32 HG2 ARG 4 2HG ARG 4 9.793 -16.216 4.400 33 HG3 ARG 4 1HG ARG 4 9.885 -16.654 6.102 34 HD2 ARG 4 2HD ARG 4 7.322 -15.858 6.026 35 HD3 ARG 4 1HD ARG 4 7.526 -16.372 4.326 36 HE ARG 4 HE ARG 4 8.714 -18.319 5.948 37 HH11 ARG 4 2HH2 ARG 4 5.396 -17.221 5.282 38 HH12 ARG 4 1HH2 ARG 4 4.697 -18.782 5.791 39 HH21 ARG 4 2HH1 ARG 4 7.772 -20.265 6.576 40 HH22 ARG 4 1HH1 ARG 4 5.999 -20.449 6.499 41 H SER 5 H SER 5 8.119 -11.605 3.330 42 HA SER 5 HA SER 5 6.684 -10.047 5.211 43 HB2 SER 5 2HB SER 5 8.210 -8.177 5.615 44 HB3 SER 5 1HB SER 5 8.739 -9.634 6.432 45 HG SER 5 HG SER 5 10.556 -8.992 5.528 46 H TYR 6 H TYR 6 5.951 -8.160 4.443 47 HA TYR 6 HA TYR 6 6.703 -7.294 1.645 48 HB2 TYR 6 1HB TYR 6 3.935 -7.723 2.596 49 HB3 TYR 6 2HB TYR 6 4.345 -7.014 1.183 50 HD1 TYR 6 2HD TYR 6 5.381 -8.302 -0.690 51 HD2 TYR 6 1HD TYR 6 3.969 -10.113 2.940 52 HE1 TYR 6 2HE TYR 6 5.589 -10.525 -1.730 53 HE2 TYR 6 1HE TYR 6 4.185 -12.349 1.910 54 HH TYR 6 HH TYR 6 5.477 -13.475 -0.419 55 H THR 7 H THR 7 6.230 -5.197 1.077 56 HA THR 7 HA THR 7 6.340 -3.277 3.321 57 HB THR 7 HB THR 7 7.088 -2.909 0.349 58 HG1 THR 7 1HG THR 7 8.565 -3.882 2.607 59 HG21 THR 7 3HG2 THR 7 7.950 -1.396 2.809 60 HG22 THR 7 1HG2 THR 7 8.472 -1.123 1.130 61 HG23 THR 7 2HG2 THR 7 6.781 -0.824 1.596 62 H CYS 8 H CYS 8 5.085 -1.175 3.073 63 HA CYS 8 HA CYS 8 2.529 -1.732 1.762 64 HB2 CYS 8 2HB CYS 8 3.089 -0.912 4.320 65 HB3 CYS 8 1HB CYS 8 2.658 0.606 3.507 66 H SER 9 H SER 9 5.443 -0.147 1.181 67 HA SER 9 HA SER 9 6.297 1.481 -0.172 68 HB2 SER 9 2HB SER 9 5.355 2.336 -2.005 69 HB3 SER 9 1HB SER 9 4.589 0.792 -1.869 70 HG SER 9 HG SER 9 2.773 1.769 -1.893 71 H PHE 10 H PHE 10 3.137 2.712 0.979 72 HA PHE 10 HA PHE 10 3.935 5.293 1.515 73 HB2 PHE 10 1HB PHE 10 1.730 3.650 1.811 74 HB3 PHE 10 2HB PHE 10 1.933 4.338 3.278 75 HD1 PHE 10 1HD PHE 10 1.990 6.919 3.450 76 HD2 PHE 10 2HD PHE 10 0.349 4.561 0.267 77 HE1 PHE 10 1HE PHE 10 0.318 8.694 2.993 78 HE2 PHE 10 2HE PHE 10 -1.316 6.336 -0.201 79 HZ PHE 10 HZ PHE 10 -1.330 8.409 1.159 80 H CYS 11 H CYS 11 3.761 2.580 4.100 81 HA CYS 11 HA CYS 11 5.212 4.462 5.779 82 HB2 CYS 11 2HB CYS 11 4.912 2.776 7.535 83 HB3 CYS 11 1HB CYS 11 3.375 3.275 6.804 84 H LYS 12 H LYS 12 6.367 2.886 3.196 85 HA LYS 12 HA LYS 12 7.704 0.823 2.842 86 HB2 LYS 12 2HB LYS 12 9.886 1.694 2.781 87 HB3 LYS 12 1HB LYS 12 8.733 2.979 2.251 88 HG2 LYS 12 2HG LYS 12 9.998 3.003 5.014 89 HG3 LYS 12 1HG LYS 12 10.778 3.729 3.638 90 HD2 LYS 12 2HD LYS 12 8.363 4.920 3.371 91 HD3 LYS 12 1HD LYS 12 8.326 4.613 5.089 92 HE2 LYS 12 2HE LYS 12 10.545 5.719 5.306 93 HE3 LYS 12 1HE LYS 12 10.467 6.112 3.575 94 HZ1 LYS 12 3HZ LYS 12 8.477 6.885 5.616 95 HZ2 LYS 12 1HZ LYS 12 9.632 7.896 4.930 96 HZ3 LYS 12 2HZ LYS 12 8.403 7.257 3.977 97 H ARG 13 H ARG 13 6.568 0.526 5.494 98 HA ARG 13 HA ARG 13 8.701 -0.928 6.794 99 HB2 ARG 13 2HB ARG 13 6.346 0.489 7.563 100 HB3 ARG 13 1HB ARG 13 5.981 -1.196 7.913 101 HG2 ARG 13 2HG ARG 13 8.695 -0.281 8.806 102 HG3 ARG 13 1HG ARG 13 7.345 0.425 9.647 103 HD2 ARG 13 2HD ARG 13 7.331 -2.547 9.262 104 HD3 ARG 13 1HD ARG 13 8.434 -1.833 10.439 105 HE ARG 13 HE ARG 13 5.549 -1.972 10.567 106 HH11 ARG 13 2HH2 ARG 13 8.392 -0.299 11.902 107 HH12 ARG 13 1HH2 ARG 13 7.524 0.162 13.391 108 HH21 ARG 13 2HH1 ARG 13 4.501 -1.342 12.496 109 HH22 ARG 13 1HH1 ARG 13 5.409 -0.405 13.714 110 H GLU 14 H GLU 14 8.729 -3.064 7.254 111 HA GLU 14 HA GLU 14 7.354 -4.847 5.310 112 HB2 GLU 14 2HB GLU 14 9.923 -5.105 6.892 113 HB3 GLU 14 1HB GLU 14 9.205 -6.414 5.956 114 HG2 GLU 14 2HG GLU 14 9.854 -5.506 3.965 115 HG3 GLU 14 1HG GLU 14 9.453 -3.860 4.461 116 H PHE 15 H PHE 15 5.828 -6.053 5.898 117 HA PHE 15 HA PHE 15 5.363 -6.790 8.749 118 HB2 PHE 15 1HB PHE 15 3.394 -6.454 6.580 119 HB3 PHE 15 2HB PHE 15 3.076 -6.679 8.165 120 HD1 PHE 15 2HD PHE 15 4.461 -4.219 5.805 121 HD2 PHE 15 1HD PHE 15 2.488 -4.946 9.553 122 HE1 PHE 15 2HE PHE 15 3.972 -1.815 6.009 123 HE2 PHE 15 1HE PHE 15 1.984 -2.526 9.749 124 HZ PHE 15 HZ PHE 15 2.752 -0.954 7.985 125 H ARG 16 H ARG 16 4.221 -8.812 9.090 126 HA ARG 16 HA ARG 16 4.701 -10.923 7.033 127 HB2 ARG 16 2HB ARG 16 4.774 -12.450 8.967 128 HB3 ARG 16 1HB ARG 16 6.042 -11.182 9.057 129 HG2 ARG 16 2HG ARG 16 3.467 -10.722 10.550 130 HG3 ARG 16 1HG ARG 16 4.615 -11.879 11.213 131 HD2 ARG 16 2HD ARG 16 6.223 -10.253 11.632 132 HD3 ARG 16 1HD ARG 16 5.674 -9.205 10.326 133 HE ARG 16 HE ARG 16 3.635 -9.430 12.282 134 HH11 ARG 16 2HH2 ARG 16 6.988 -8.398 12.397 135 HH12 ARG 16 1HH2 ARG 16 6.628 -6.950 13.376 136 HH21 ARG 16 2HH1 ARG 16 3.193 -7.570 13.574 137 HH22 ARG 16 1HH1 ARG 16 4.547 -6.499 14.023 138 H SER 17 H SER 17 2.609 -9.932 6.111 139 HA SER 17 HA SER 17 0.448 -11.867 6.670 140 HB2 SER 17 2HB SER 17 0.050 -8.958 7.363 141 HB3 SER 17 1HB SER 17 -1.248 -10.113 7.062 142 HG SER 17 HG SER 17 0.694 -11.055 8.848 143 H ALA 18 H ALA 18 -1.230 -11.877 5.135 144 HA ALA 18 HA ALA 18 -0.731 -10.234 2.730 145 HB1 ALA 18 1HB ALA 18 -1.896 -12.067 1.554 146 HB2 ALA 18 2HB ALA 18 -0.457 -12.620 2.444 147 HB3 ALA 18 3HB ALA 18 -2.082 -12.920 3.105 148 H GLN 19 H GLN 19 -2.663 -9.846 5.263 149 HA GLN 19 HA GLN 19 -4.971 -8.804 3.706 150 HB2 GLN 19 2HB GLN 19 -5.002 -10.734 6.037 151 HB3 GLN 19 1HB GLN 19 -6.287 -9.535 5.900 152 HG2 GLN 19 2HG GLN 19 -7.109 -10.445 3.907 153 HG3 GLN 19 1HG GLN 19 -5.564 -11.187 3.479 154 HE21 GLN 19 2HE2 GLN 19 -8.288 -11.364 5.816 155 HE22 GLN 19 1HE2 GLN 19 -8.115 -13.113 6.122 156 H ALA 20 H ALA 20 -3.727 -8.792 7.110 157 HA ALA 20 HA ALA 20 -4.253 -6.314 7.963 158 HB1 ALA 20 1HB ALA 20 -2.199 -6.324 9.187 159 HB2 ALA 20 2HB ALA 20 -2.973 -7.926 9.212 160 HB3 ALA 20 3HB ALA 20 -1.564 -7.635 8.164 161 H LEU 21 H LEU 21 -1.525 -6.903 5.622 162 HA LEU 21 HA LEU 21 -0.774 -4.220 5.375 163 HB2 LEU 21 2HB LEU 21 -0.355 -6.573 3.531 164 HB3 LEU 21 1HB LEU 21 0.191 -4.967 3.115 165 HG LEU 21 HG LEU 21 1.216 -5.060 5.569 166 HD11 LEU 21 1HD1 LEU 21 2.008 -7.301 6.089 167 HD12 LEU 21 2HD1 LEU 21 0.233 -7.185 6.157 168 HD13 LEU 21 3HD1 LEU 21 1.022 -7.961 4.763 169 HD21 LEU 21 3HD2 LEU 21 2.422 -4.709 3.437 170 HD22 LEU 21 1HD2 LEU 21 3.292 -5.853 4.487 171 HD23 LEU 21 2HD2 LEU 21 2.345 -6.456 3.106 172 H GLY 22 H GLY 22 -2.996 -6.093 3.101 173 HA2 GLY 22 2HA GLY 22 -3.501 -4.042 1.277 174 HA3 GLY 22 1HA GLY 22 -4.620 -5.335 1.694 175 H GLY 23 H GLY 23 -5.372 -4.906 4.264 176 HA2 GLY 23 2HA GLY 23 -7.126 -2.660 4.322 177 HA3 GLY 23 1HA GLY 23 -6.645 -3.624 5.691 178 H HIS 24 H HIS 24 -3.788 -3.071 5.681 179 HA HIS 24 HA HIS 24 -3.920 -0.710 7.205 180 HB2 HIS 24 2HB HIS 24 -2.488 -2.313 7.958 181 HB3 HIS 24 1HB HIS 24 -1.719 -2.527 6.353 182 HD1 HIS 24 1HD HIS 24 -1.000 -1.256 9.475 183 HD2 HIS 24 2HD HIS 24 -0.452 0.200 5.614 184 HE1 HIS 24 1HE HIS 24 0.888 0.560 9.637 185 H MET 25 H MET 25 -2.601 -1.439 3.921 186 HA MET 25 HA MET 25 -1.690 1.124 3.168 187 HB2 MET 25 2HB MET 25 -1.528 -1.290 2.079 188 HB3 MET 25 1HB MET 25 -2.947 -0.740 1.198 189 HG2 MET 25 2HG MET 25 -1.742 1.084 0.187 190 HG3 MET 25 1HG MET 25 -0.459 1.021 1.354 191 HE1 MET 25 3HE MET 25 -1.795 -0.146 -1.999 192 HE2 MET 25 1HE MET 25 -0.978 -1.699 -2.293 193 HE3 MET 25 2HE MET 25 -2.257 -1.586 -1.061 194 H ASN 26 H ASN 26 -5.000 -0.305 2.835 195 HA ASN 26 HA ASN 26 -6.180 1.954 1.589 196 HB2 ASN 26 2HB ASN 26 -7.121 -0.462 1.904 197 HB3 ASN 26 1HB ASN 26 -7.598 0.059 3.515 198 HD21 ASN 26 2HD2 ASN 26 -8.174 0.322 0.083 199 HD22 ASN 26 1HD2 ASN 26 -9.679 1.272 0.203 200 H VAL 27 H VAL 27 -5.827 1.231 5.110 201 HA VAL 27 HA VAL 27 -7.128 3.494 6.064 202 HB VAL 27 HB VAL 27 -6.368 1.387 7.207 203 HG11 VAL 27 1HG1 VAL 27 -4.595 1.720 8.854 204 HG12 VAL 27 2HG1 VAL 27 -3.938 1.693 7.201 205 HG13 VAL 27 3HG1 VAL 27 -4.125 3.241 8.059 206 HG21 VAL 27 3HG2 VAL 27 -7.936 2.958 8.029 207 HG22 VAL 27 1HG2 VAL 27 -6.805 2.499 9.323 208 HG23 VAL 27 2HG2 VAL 27 -6.638 4.075 8.513 209 H HIS 28 H HIS 28 -3.954 3.452 4.481 210 HA HIS 28 HA HIS 28 -2.780 5.692 5.520 211 HB2 HIS 28 2HB HIS 28 -2.770 4.571 2.749 212 HB3 HIS 28 1HB HIS 28 -1.752 5.947 3.278 213 HD1 HIS 28 1HD HIS 28 -1.320 4.625 6.130 214 HD2 HIS 28 2HD HIS 28 -0.518 2.917 2.419 215 HE1 HIS 28 1HE HIS 28 0.509 2.786 6.546 216 H ARG 29 H ARG 29 -4.274 5.960 2.282 217 HA ARG 29 HA ARG 29 -6.374 7.679 2.615 218 HB2 ARG 29 2HB ARG 29 -3.844 9.171 2.845 219 HB3 ARG 29 1HB ARG 29 -4.993 9.786 1.607 220 HG2 ARG 29 2HG ARG 29 -5.846 9.288 4.444 221 HG3 ARG 29 1HG ARG 29 -5.038 10.811 3.951 222 HD2 ARG 29 2HD ARG 29 -7.136 11.522 3.634 223 HD3 ARG 29 1HD ARG 29 -6.990 10.637 2.081 224 HE ARG 29 HE ARG 29 -8.655 9.310 2.757 225 HH11 ARG 29 2HH2 ARG 29 -7.179 10.427 5.798 226 HH12 ARG 29 1HH2 ARG 29 -8.510 9.750 6.775 227 HH21 ARG 29 2HH1 ARG 29 -10.264 8.417 4.063 228 HH22 ARG 29 1HH1 ARG 29 -10.188 8.653 5.830 229 H ARG 30 H ARG 30 -6.992 6.327 0.822 230 HA ARG 30 HA ARG 30 -5.742 6.798 -1.815 231 HB2 ARG 30 2HB ARG 30 -8.087 5.179 -0.844 232 HB3 ARG 30 1HB ARG 30 -8.039 5.689 -2.508 233 HG2 ARG 30 2HG ARG 30 -5.648 4.763 -2.522 234 HG3 ARG 30 1HG ARG 30 -6.164 3.928 -1.015 235 HD2 ARG 30 2HD ARG 30 -8.222 3.087 -2.290 236 HD3 ARG 30 1HD ARG 30 -7.554 3.773 -3.763 237 HE ARG 30 HE ARG 30 -5.595 2.125 -2.670 238 HH11 ARG 30 2HH2 ARG 30 -8.516 2.027 -4.636 239 HH12 ARG 30 1HH2 ARG 30 -8.315 0.300 -5.039 240 HH21 ARG 30 2HH1 ARG 30 -5.336 -0.076 -3.237 241 HH22 ARG 30 1HH1 ARG 30 -6.563 -0.854 -4.273 242 H ASP 31 H ASP 31 -5.577 9.033 -1.746 243 HA ASP 31 HA ASP 31 -8.108 10.445 -2.414 244 HB2 ASP 31 2HB ASP 31 -5.344 11.495 -1.724 245 HB3 ASP 31 1HB ASP 31 -6.624 12.501 -2.327 246 H ARG 32 H ARG 32 -8.563 9.597 -4.449 247 HA ARG 32 HA ARG 32 -6.606 10.182 -6.637 248 HB2 ARG 32 2HB ARG 32 -7.900 8.794 -8.013 249 HB3 ARG 32 1HB ARG 32 -7.585 7.901 -6.478 250 HG2 ARG 32 2HG ARG 32 -9.792 7.298 -6.915 251 HG3 ARG 32 1HG ARG 32 -10.054 8.700 -5.904 252 HD2 ARG 32 2HD ARG 32 -10.563 10.093 -7.793 253 HD3 ARG 32 1HD ARG 32 -9.965 8.894 -8.935 254 HE ARG 32 HE ARG 32 -11.936 7.840 -8.838 255 HH11 ARG 32 2HH2 ARG 32 -11.989 10.144 -6.144 256 HH12 ARG 32 1HH2 ARG 32 -13.628 9.645 -5.645 257 HH21 ARG 32 2HH1 ARG 32 -14.026 7.294 -8.212 258 HH22 ARG 32 1HH1 ARG 32 -14.748 8.083 -6.784 259 H ALA 33 H ALA 33 -6.873 11.369 -8.269 260 HA ALA 33 HA ALA 33 -8.975 13.454 -8.060 261 HB1 ALA 33 1HB ALA 33 -7.300 14.906 -9.194 262 HB2 ALA 33 2HB ALA 33 -6.684 14.284 -7.644 263 HB3 ALA 33 3HB ALA 33 -6.135 13.561 -9.175 264 H ARG 34 H ARG 34 -9.321 14.454 -10.368 265 HA ARG 34 HA ARG 34 -9.986 12.520 -12.290 266 HB2 ARG 34 2HB ARG 34 -10.697 15.120 -11.802 267 HB3 ARG 34 1HB ARG 34 -9.458 15.466 -12.982 268 HG2 ARG 34 2HG ARG 34 -10.918 13.440 -14.178 269 HG3 ARG 34 1HG ARG 34 -12.134 14.446 -13.334 270 HD2 ARG 34 2HD ARG 34 -10.617 16.436 -14.353 271 HD3 ARG 34 1HD ARG 34 -10.236 15.201 -15.561 272 HE ARG 34 HE ARG 34 -12.995 15.154 -15.247 273 HH11 ARG 34 2HH2 ARG 34 -10.525 17.355 -16.535 274 HH12 ARG 34 1HH2 ARG 34 -11.712 18.254 -17.519 275 HH21 ARG 34 2HH1 ARG 34 -14.473 16.352 -16.500 276 HH22 ARG 34 1HH1 ARG 34 -13.874 17.703 -17.500 277 H LEU 35 H LEU 35 -8.641 14.368 -14.515 278 HA LEU 35 HA LEU 35 -6.954 14.107 -16.065 279 HB2 LEU 35 2HB LEU 35 -5.420 13.805 -13.636 280 HB3 LEU 35 1HB LEU 35 -4.838 12.732 -14.874 281 HG LEU 35 HG LEU 35 -5.231 15.025 -16.318 282 HD11 LEU 35 1HD1 LEU 35 -4.315 16.857 -15.022 283 HD12 LEU 35 2HD1 LEU 35 -5.887 16.310 -14.392 284 HD13 LEU 35 3HD1 LEU 35 -4.385 15.860 -13.550 285 HD21 LEU 35 3HD2 LEU 35 -3.261 13.523 -16.319 286 HD22 LEU 35 1HD2 LEU 35 -2.776 15.226 -16.135 287 HD23 LEU 35 2HD2 LEU 35 -2.787 14.147 -14.720 288 H ARG 36 H ARG 36 -7.359 12.786 -17.627 289 HA ARG 36 HA ARG 36 -7.221 9.852 -17.128 290 HB2 ARG 36 2HB ARG 36 -9.327 11.340 -18.096 291 HB3 ARG 36 1HB ARG 36 -8.505 10.859 -19.604 292 HG2 ARG 36 2HG ARG 36 -8.629 8.474 -18.955 293 HG3 ARG 36 1HG ARG 36 -9.261 8.885 -17.374 294 HD2 ARG 36 2HD ARG 36 -11.231 9.950 -18.561 295 HD3 ARG 36 1HD ARG 36 -10.611 9.175 -20.049 296 HE ARG 36 HE ARG 36 -11.811 7.885 -17.722 297 HH11 ARG 36 2HH2 ARG 36 -9.866 7.252 -20.636 298 HH12 ARG 36 1HH2 ARG 36 -10.207 5.502 -20.569 299 HH21 ARG 36 2HH1 ARG 36 -12.206 5.677 -17.697 300 HH22 ARG 36 1HH1 ARG 36 -11.489 4.639 -18.959 301 H LEU 37 H LEU 37 -6.574 12.140 -19.846 302 HA LEU 37 HA LEU 37 -4.768 10.494 -21.200 303 HB2 LEU 37 2HB LEU 37 -5.120 13.525 -21.096 304 HB3 LEU 37 1HB LEU 37 -4.045 12.728 -22.230 305 HG LEU 37 HG LEU 37 -6.771 11.583 -22.160 306 HD11 LEU 37 1HD1 LEU 37 -7.760 13.456 -23.396 307 HD12 LEU 37 2HD1 LEU 37 -7.308 13.941 -21.745 308 HD13 LEU 37 3HD1 LEU 37 -6.290 14.422 -23.123 309 HD21 LEU 37 3HD2 LEU 37 -5.041 10.957 -23.816 310 HD22 LEU 37 1HD2 LEU 37 -6.444 11.723 -24.599 311 HD23 LEU 37 2HD2 LEU 37 -4.945 12.651 -24.353 312 HN1 NH2 38 3HN NH2 38 -3.139 9.799 -18.925 313 HN2 NH2 38 2HN NH2 38 -3.355 9.674 -20.640 Start of MODEL 13 1 H1 ACE 0 2H1 ACE 0 11.058 -12.323 -13.935 2 H2 ACE 0 3H1 ACE 0 10.075 -10.890 -14.317 3 H3 ACE 0 1H1 ACE 0 11.665 -10.697 -13.544 4 H TRP 1 H TRP 1 10.502 -9.429 -11.982 5 HA TRP 1 HA TRP 1 9.507 -9.179 -9.885 6 HB2 TRP 1 2HB TRP 1 8.066 -11.748 -10.582 7 HB3 TRP 1 1HB TRP 1 7.645 -10.588 -9.284 8 HD1 TRP 1 HD TRP 1 8.324 -9.990 -12.997 9 HE1 TRP 1 1HE TRP 1 6.333 -8.533 -14.010 10 HE3 TRP 1 3HE TRP 1 5.637 -9.447 -8.808 11 HZ2 TRP 1 2HZ TRP 1 3.962 -7.383 -12.953 12 HZ3 TRP 1 3HZ TRP 1 3.378 -8.749 -8.888 13 HH2 TRP 1 HH TRP 1 2.469 -7.529 -10.949 14 HA PRO 2 HA PRO 2 12.340 -11.480 -7.296 15 HB2 PRO 2 2HB PRO 2 11.451 -10.633 -4.888 16 HB3 PRO 2 1HB PRO 2 12.372 -9.577 -5.959 17 HG2 PRO 2 2HG PRO 2 9.335 -9.728 -5.613 18 HG3 PRO 2 1HG PRO 2 10.355 -8.295 -5.595 19 HD2 PRO 2 1HD PRO 2 9.101 -9.094 -7.952 20 HD3 PRO 2 2HD PRO 2 10.818 -8.474 -8.026 21 HA PRO 3 HA PRO 3 10.399 -15.237 -6.171 22 HB2 PRO 3 2HB PRO 3 11.757 -16.034 -3.910 23 HB3 PRO 3 1HB PRO 3 12.450 -16.126 -5.529 24 HG2 PRO 3 2HG PRO 3 12.809 -13.915 -3.443 25 HG3 PRO 3 1HG PRO 3 14.053 -14.724 -4.390 26 HD2 PRO 3 1HD PRO 3 12.981 -12.291 -5.242 27 HD3 PRO 3 2HD PRO 3 13.341 -13.591 -6.476 28 H ARG 4 H ARG 4 10.584 -12.754 -3.658 29 HA ARG 4 HA ARG 4 7.911 -13.042 -2.727 30 HB2 ARG 4 2HB ARG 4 8.313 -13.744 -0.486 31 HB3 ARG 4 1HB ARG 4 8.982 -15.005 -1.571 32 HG2 ARG 4 2HG ARG 4 11.281 -14.058 -1.158 33 HG3 ARG 4 1HG ARG 4 10.592 -12.915 -0.021 34 HD2 ARG 4 2HD ARG 4 11.374 -14.650 1.298 35 HD3 ARG 4 1HD ARG 4 9.619 -14.962 1.186 36 HE ARG 4 HE ARG 4 10.943 -16.250 -0.959 37 HH11 ARG 4 2HH2 ARG 4 10.119 -16.745 2.442 38 HH12 ARG 4 1HH2 ARG 4 10.579 -18.468 2.397 39 HH21 ARG 4 2HH1 ARG 4 11.459 -18.445 -0.998 40 HH22 ARG 4 1HH1 ARG 4 11.314 -19.407 0.497 41 H SER 5 H SER 5 7.659 -11.474 -0.836 42 HA SER 5 HA SER 5 7.835 -9.345 0.066 43 HB2 SER 5 2HB SER 5 9.908 -10.284 1.039 44 HB3 SER 5 1HB SER 5 10.804 -9.609 -0.311 45 HG SER 5 HG SER 5 10.691 -8.275 1.608 46 H TYR 6 H TYR 6 7.801 -7.314 -0.367 47 HA TYR 6 HA TYR 6 8.914 -6.117 -2.849 48 HB2 TYR 6 2HB TYR 6 6.114 -7.040 -2.693 49 HB3 TYR 6 1HB TYR 6 6.346 -5.336 -3.198 50 HD1 TYR 6 1HD TYR 6 8.653 -5.303 -4.884 51 HD2 TYR 6 2HD TYR 6 5.651 -8.343 -4.494 52 HE1 TYR 6 1HE TYR 6 8.815 -5.772 -7.310 53 HE2 TYR 6 2HE TYR 6 5.905 -8.916 -6.859 54 HH TYR 6 HH TYR 6 7.972 -8.314 -8.934 55 H THR 7 H THR 7 8.152 -3.934 -3.214 56 HA THR 7 HA THR 7 8.594 -2.471 -0.693 57 HB THR 7 HB THR 7 9.273 -1.441 -3.492 58 HG1 THR 7 1HG THR 7 10.873 -3.365 -2.047 59 HG21 THR 7 3HG2 THR 7 10.715 -1.286 -0.823 60 HG22 THR 7 1HG2 THR 7 11.191 -0.463 -2.328 61 HG23 THR 7 2HG2 THR 7 9.671 -0.021 -1.515 62 H CYS 8 H CYS 8 7.554 -0.211 -0.639 63 HA CYS 8 HA CYS 8 5.000 -0.302 -2.060 64 HB2 CYS 8 2HB CYS 8 5.576 0.170 0.584 65 HB3 CYS 8 1HB CYS 8 5.344 1.804 -0.067 66 H SER 9 H SER 9 8.116 1.038 -2.356 67 HA SER 9 HA SER 9 9.154 2.726 -3.497 68 HB2 SER 9 2HB SER 9 8.458 3.834 -5.178 69 HB3 SER 9 1HB SER 9 7.547 2.293 -5.253 70 HG SER 9 HG SER 9 5.750 3.397 -5.260 71 H PHE 10 H PHE 10 6.028 4.176 -2.415 72 HA PHE 10 HA PHE 10 7.022 6.593 -1.451 73 HB2 PHE 10 1HB PHE 10 4.701 4.960 -0.873 74 HB3 PHE 10 2HB PHE 10 5.032 6.194 0.143 75 HD1 PHE 10 1HD PHE 10 4.688 5.694 -3.515 76 HD2 PHE 10 2HD PHE 10 3.721 7.987 -0.020 77 HE1 PHE 10 1HE PHE 10 3.174 7.119 -4.862 78 HE2 PHE 10 2HE PHE 10 2.171 9.383 -1.353 79 HZ PHE 10 HZ PHE 10 1.934 8.981 -3.789 80 H CYS 11 H CYS 11 6.856 3.460 0.524 81 HA CYS 11 HA CYS 11 8.305 5.071 2.518 82 HB2 CYS 11 2HB CYS 11 7.544 3.508 4.197 83 HB3 CYS 11 1HB CYS 11 6.160 4.201 3.331 84 H LYS 12 H LYS 12 9.358 3.520 -0.057 85 HA LYS 12 HA LYS 12 10.205 1.210 -0.477 86 HB2 LYS 12 2HB LYS 12 12.539 1.668 -0.397 87 HB3 LYS 12 1HB LYS 12 11.675 3.184 -0.854 88 HG2 LYS 12 2HG LYS 12 12.700 2.666 1.922 89 HG3 LYS 12 1HG LYS 12 13.705 3.390 0.627 90 HD2 LYS 12 2HD LYS 12 11.788 5.163 0.435 91 HD3 LYS 12 1HD LYS 12 11.255 4.572 1.993 92 HE2 LYS 12 2HE LYS 12 12.648 6.413 2.431 93 HE3 LYS 12 1HE LYS 12 13.627 4.987 2.831 94 HZ1 LYS 12 3HZ LYS 12 13.715 6.486 0.290 95 HZ2 LYS 12 1HZ LYS 12 14.851 6.567 1.527 96 HZ3 LYS 12 2HZ LYS 12 14.642 5.135 0.670 97 H ARG 13 H ARG 13 8.852 0.877 2.048 98 HA ARG 13 HA ARG 13 10.638 -0.888 3.484 99 HB2 ARG 13 2HB ARG 13 8.818 0.584 4.572 100 HB3 ARG 13 1HB ARG 13 7.619 -0.452 3.845 101 HG2 ARG 13 2HG ARG 13 8.994 -2.400 5.087 102 HG3 ARG 13 1HG ARG 13 9.530 -1.092 6.087 103 HD2 ARG 13 2HD ARG 13 6.627 -1.535 5.493 104 HD3 ARG 13 1HD ARG 13 7.520 -2.362 6.811 105 HE ARG 13 HE ARG 13 6.590 0.373 6.722 106 HH11 ARG 13 2HH2 ARG 13 9.099 -1.637 8.232 107 HH12 ARG 13 1HH2 ARG 13 9.063 -0.687 9.741 108 HH21 ARG 13 2HH1 ARG 13 6.606 1.551 8.662 109 HH22 ARG 13 1HH1 ARG 13 7.707 1.052 9.975 110 H GLU 14 H GLU 14 10.750 -2.985 3.402 111 HA GLU 14 HA GLU 14 9.446 -4.518 1.249 112 HB2 GLU 14 2HB GLU 14 11.572 -5.298 3.247 113 HB3 GLU 14 1HB GLU 14 10.860 -6.385 2.091 114 HG2 GLU 14 2HG GLU 14 12.562 -5.697 0.725 115 HG3 GLU 14 1HG GLU 14 11.628 -4.270 0.441 116 H PHE 15 H PHE 15 7.607 -5.351 1.430 117 HA PHE 15 HA PHE 15 6.534 -6.432 3.997 118 HB2 PHE 15 1HB PHE 15 5.319 -5.276 1.604 119 HB3 PHE 15 2HB PHE 15 4.481 -6.389 2.455 120 HD1 PHE 15 1HD PHE 15 5.862 -3.023 2.534 121 HD2 PHE 15 2HD PHE 15 3.597 -6.011 4.637 122 HE1 PHE 15 1HE PHE 15 4.814 -1.260 3.931 123 HE2 PHE 15 2HE PHE 15 2.739 -4.276 6.184 124 HZ PHE 15 HZ PHE 15 3.554 -1.951 5.974 125 H ARG 16 H ARG 16 5.184 -8.300 3.835 126 HA ARG 16 HA ARG 16 6.454 -10.343 2.124 127 HB2 ARG 16 2HB ARG 16 5.719 -11.889 3.911 128 HB3 ARG 16 1HB ARG 16 6.627 -10.516 4.619 129 HG2 ARG 16 2HG ARG 16 4.488 -9.474 5.295 130 HG3 ARG 16 1HG ARG 16 3.601 -10.850 4.613 131 HD2 ARG 16 2HD ARG 16 5.024 -12.338 6.159 132 HD3 ARG 16 1HD ARG 16 5.513 -10.839 6.973 133 HE ARG 16 HE ARG 16 2.726 -10.794 6.753 134 HH11 ARG 16 2HH2 ARG 16 5.193 -12.587 8.568 135 HH12 ARG 16 1HH2 ARG 16 4.033 -13.062 9.838 136 HH21 ARG 16 2HH1 ARG 16 1.292 -11.428 8.396 137 HH22 ARG 16 1HH1 ARG 16 1.899 -12.426 9.744 138 H SER 17 H SER 17 4.315 -8.681 1.021 139 HA SER 17 HA SER 17 2.750 -10.634 -0.275 140 HB2 SER 17 2HB SER 17 0.483 -10.031 0.687 141 HB3 SER 17 1HB SER 17 1.496 -11.129 1.624 142 HG SER 17 HG SER 17 0.993 -9.730 3.167 143 H ALA 18 H ALA 18 1.811 -9.918 -2.024 144 HA ALA 18 HA ALA 18 2.340 -7.343 -3.012 145 HB1 ALA 18 1HB ALA 18 1.033 -8.084 -4.955 146 HB2 ALA 18 2HB ALA 18 2.210 -9.305 -4.414 147 HB3 ALA 18 3HB ALA 18 0.483 -9.502 -4.031 148 H GLN 19 H GLN 19 -0.866 -8.761 -2.060 149 HA GLN 19 HA GLN 19 -2.348 -6.389 -2.605 150 HB2 GLN 19 2HB GLN 19 -2.942 -9.023 -2.117 151 HB3 GLN 19 1HB GLN 19 -3.377 -8.281 -0.563 152 HG2 GLN 19 2HG GLN 19 -4.801 -6.621 -1.755 153 HG3 GLN 19 1HG GLN 19 -4.363 -7.349 -3.304 154 HE21 GLN 19 2HE2 GLN 19 -4.934 -9.640 -3.665 155 HE22 GLN 19 1HE2 GLN 19 -6.403 -10.274 -2.875 156 H ALA 20 H ALA 20 -0.980 -7.583 0.542 157 HA ALA 20 HA ALA 20 -1.840 -5.499 2.173 158 HB1 ALA 20 1HB ALA 20 0.107 -5.866 3.515 159 HB2 ALA 20 2HB ALA 20 -0.655 -7.401 3.034 160 HB3 ALA 20 3HB ALA 20 0.835 -6.856 2.227 161 H LEU 21 H LEU 21 0.998 -5.477 -0.132 162 HA LEU 21 HA LEU 21 1.669 -2.772 0.364 163 HB2 LEU 21 2HB LEU 21 2.231 -4.685 -1.866 164 HB3 LEU 21 1HB LEU 21 2.772 -2.985 -1.904 165 HG LEU 21 HG LEU 21 3.265 -4.513 0.633 166 HD11 LEU 21 1HD1 LEU 21 5.296 -5.527 -0.317 167 HD12 LEU 21 2HD1 LEU 21 3.837 -6.142 -1.129 168 HD13 LEU 21 3HD1 LEU 21 4.851 -4.918 -1.929 169 HD21 LEU 21 3HD2 LEU 21 3.922 -2.148 0.372 170 HD22 LEU 21 1HD2 LEU 21 5.338 -3.205 0.585 171 HD23 LEU 21 2HD2 LEU 21 4.925 -2.586 -1.031 172 H GLY 22 H GLY 22 -0.323 -4.164 -2.419 173 HA2 GLY 22 2HA GLY 22 -1.041 -1.835 -3.716 174 HA3 GLY 22 1HA GLY 22 -2.129 -3.187 -3.506 175 H GLY 23 H GLY 23 -2.753 -3.217 -0.830 176 HA2 GLY 23 2HA GLY 23 -4.502 -0.968 -0.349 177 HA3 GLY 23 1HA GLY 23 -4.089 -2.207 0.782 178 H HIS 24 H HIS 24 -1.244 -1.793 1.004 179 HA HIS 24 HA HIS 24 -1.406 0.176 3.020 180 HB2 HIS 24 2HB HIS 24 -0.098 -1.650 3.466 181 HB3 HIS 24 1HB HIS 24 0.800 -1.506 1.921 182 HD1 HIS 24 1HD HIS 24 1.255 -1.035 5.312 183 HD2 HIS 24 2HD HIS 24 2.210 1.241 1.960 184 HE1 HIS 24 1HE HIS 24 3.169 0.601 6.057 185 H MET 25 H MET 25 0.085 0.104 -0.267 186 HA MET 25 HA MET 25 1.202 2.672 -0.424 187 HB2 MET 25 2HB MET 25 0.953 0.469 -2.020 188 HB3 MET 25 1HB MET 25 -0.203 1.600 -2.795 189 HG2 MET 25 2HG MET 25 2.683 2.253 -2.196 190 HG3 MET 25 1HG MET 25 2.087 1.607 -3.763 191 HE1 MET 25 3HE MET 25 1.901 3.018 -5.640 192 HE2 MET 25 1HE MET 25 2.282 4.754 -5.556 193 HE3 MET 25 2HE MET 25 3.411 3.561 -4.871 194 H ASN 26 H ASN 26 -2.138 1.574 -1.344 195 HA ASN 26 HA ASN 26 -3.132 4.173 -1.894 196 HB2 ASN 26 2HB ASN 26 -4.137 1.847 -2.518 197 HB3 ASN 26 1HB ASN 26 -4.769 1.800 -0.881 198 HD21 ASN 26 2HD2 ASN 26 -6.821 2.337 -0.783 199 HD22 ASN 26 1HD2 ASN 26 -7.610 3.602 -1.763 200 H VAL 27 H VAL 27 -2.913 2.530 1.310 201 HA VAL 27 HA VAL 27 -4.315 4.565 2.650 202 HB VAL 27 HB VAL 27 -3.733 2.249 3.364 203 HG11 VAL 27 1HG1 VAL 27 -2.112 2.139 5.187 204 HG12 VAL 27 2HG1 VAL 27 -1.305 2.422 3.627 205 HG13 VAL 27 3HG1 VAL 27 -1.518 3.765 4.775 206 HG21 VAL 27 3HG2 VAL 27 -5.320 3.696 4.355 207 HG22 VAL 27 1HG2 VAL 27 -4.336 2.921 5.619 208 HG23 VAL 27 2HG2 VAL 27 -4.040 4.619 5.176 209 H HIS 28 H HIS 28 -1.076 4.776 1.293 210 HA HIS 28 HA HIS 28 0.167 6.604 2.858 211 HB2 HIS 28 2HB HIS 28 0.202 6.186 -0.090 212 HB3 HIS 28 1HB HIS 28 1.223 7.409 0.731 213 HD1 HIS 28 1HD HIS 28 1.659 5.539 3.233 214 HD2 HIS 28 2HD HIS 28 2.403 4.585 -0.750 215 HE1 HIS 28 1HE HIS 28 3.462 3.629 3.261 216 H ARG 29 H ARG 29 -1.312 8.106 3.818 217 HA ARG 29 HA ARG 29 -2.757 9.909 3.987 218 HB2 ARG 29 2HB ARG 29 -0.388 10.906 3.780 219 HB3 ARG 29 1HB ARG 29 -0.753 11.213 2.087 220 HG2 ARG 29 2HG ARG 29 -2.866 12.504 2.951 221 HG3 ARG 29 1HG ARG 29 -2.138 12.431 4.524 222 HD2 ARG 29 2HD ARG 29 -0.660 13.558 2.142 223 HD3 ARG 29 1HD ARG 29 -1.716 14.513 3.181 224 HE ARG 29 HE ARG 29 0.074 13.085 4.804 225 HH11 ARG 29 2HH2 ARG 29 0.337 15.613 2.325 226 HH12 ARG 29 1HH2 ARG 29 1.696 16.413 3.161 227 HH21 ARG 29 2HH1 ARG 29 1.825 14.122 5.809 228 HH22 ARG 29 1HH1 ARG 29 2.513 15.592 5.069 229 H ARG 30 H ARG 30 -4.237 8.404 2.794 230 HA ARG 30 HA ARG 30 -5.466 9.991 0.586 231 HB2 ARG 30 2HB ARG 30 -5.066 6.971 0.793 232 HB3 ARG 30 1HB ARG 30 -6.304 7.679 -0.221 233 HG2 ARG 30 2HG ARG 30 -3.368 8.443 -0.465 234 HG3 ARG 30 1HG ARG 30 -4.117 7.150 -1.384 235 HD2 ARG 30 2HD ARG 30 -5.559 8.650 -2.535 236 HD3 ARG 30 1HD ARG 30 -5.233 9.967 -1.396 237 HE ARG 30 HE ARG 30 -3.260 10.404 -2.441 238 HH11 ARG 30 2HH2 ARG 30 -4.126 7.137 -3.544 239 HH12 ARG 30 1HH2 ARG 30 -2.925 7.187 -4.862 240 HH21 ARG 30 2HH1 ARG 30 -1.756 10.399 -4.096 241 HH22 ARG 30 1HH1 ARG 30 -1.622 8.975 -5.161 242 H ASP 31 H ASP 31 -7.634 9.418 0.136 243 HA ASP 31 HA ASP 31 -9.476 8.754 2.234 244 HB2 ASP 31 2HB ASP 31 -8.650 10.889 3.151 245 HB3 ASP 31 1HB ASP 31 -9.243 11.704 1.668 246 H ARG 32 H ARG 32 -9.009 10.858 -0.660 247 HA ARG 32 HA ARG 32 -10.265 11.250 -2.524 248 HB2 ARG 32 2HB ARG 32 -9.341 8.607 -2.455 249 HB3 ARG 32 1HB ARG 32 -11.057 8.465 -2.918 250 HG2 ARG 32 2HG ARG 32 -10.202 10.639 -4.491 251 HG3 ARG 32 1HG ARG 32 -8.788 9.642 -4.497 252 HD2 ARG 32 2HD ARG 32 -11.524 8.547 -5.246 253 HD3 ARG 32 1HD ARG 32 -10.409 9.229 -6.384 254 HE ARG 32 HE ARG 32 -9.131 7.220 -4.858 255 HH11 ARG 32 2HH2 ARG 32 -11.637 7.590 -7.346 256 HH12 ARG 32 1HH2 ARG 32 -11.246 6.023 -8.102 257 HH21 ARG 32 2HH1 ARG 32 -8.669 5.221 -5.876 258 HH22 ARG 32 1HH1 ARG 32 -9.627 4.729 -7.299 259 H ALA 33 H ALA 33 -11.757 12.501 -1.496 260 HA ALA 33 HA ALA 33 -13.752 13.128 -0.459 261 HB1 ALA 33 1HB ALA 33 -15.649 12.741 -1.817 262 HB2 ALA 33 2HB ALA 33 -14.230 13.240 -2.769 263 HB3 ALA 33 3HB ALA 33 -14.750 11.538 -2.773 264 H ARG 34 H ARG 34 -13.577 12.214 1.577 265 HA ARG 34 HA ARG 34 -13.809 9.745 2.547 266 HB2 ARG 34 2HB ARG 34 -13.545 11.921 3.819 267 HB3 ARG 34 1HB ARG 34 -15.323 12.112 3.722 268 HG2 ARG 34 2HG ARG 34 -14.266 9.549 4.951 269 HG3 ARG 34 1HG ARG 34 -14.155 10.986 5.906 270 HD2 ARG 34 2HD ARG 34 -16.783 10.307 4.618 271 HD3 ARG 34 1HD ARG 34 -16.240 9.476 6.074 272 HE ARG 34 HE ARG 34 -17.128 12.203 5.828 273 HH11 ARG 34 2HH2 ARG 34 -15.537 9.824 7.910 274 HH12 ARG 34 1HH2 ARG 34 -15.663 10.862 9.356 275 HH21 ARG 34 2HH1 ARG 34 -17.247 13.512 7.710 276 HH22 ARG 34 1HH1 ARG 34 -16.599 12.877 9.246 277 H LEU 35 H LEU 35 -16.792 11.535 1.777 278 HA LEU 35 HA LEU 35 -18.928 10.846 1.314 279 HB2 LEU 35 2HB LEU 35 -17.903 9.593 -0.371 280 HB3 LEU 35 1HB LEU 35 -17.539 8.260 0.779 281 HG LEU 35 HG LEU 35 -20.132 8.185 1.066 282 HD11 LEU 35 1HD1 LEU 35 -21.397 8.783 -0.903 283 HD12 LEU 35 2HD1 LEU 35 -20.685 10.203 -0.100 284 HD13 LEU 35 3HD1 LEU 35 -19.959 9.570 -1.596 285 HD21 LEU 35 3HD2 LEU 35 -18.712 6.404 0.086 286 HD22 LEU 35 1HD2 LEU 35 -20.233 6.581 -0.822 287 HD23 LEU 35 2HD2 LEU 35 -18.721 7.256 -1.477 288 H ARG 36 H ARG 36 -17.683 7.918 2.876 289 HA ARG 36 HA ARG 36 -18.833 8.015 5.430 290 HB2 ARG 36 2HB ARG 36 -20.836 6.503 5.124 291 HB3 ARG 36 1HB ARG 36 -21.100 8.040 4.358 292 HG2 ARG 36 2HG ARG 36 -20.269 6.956 2.210 293 HG3 ARG 36 1HG ARG 36 -20.456 5.409 3.094 294 HD2 ARG 36 2HD ARG 36 -22.779 5.938 3.510 295 HD3 ARG 36 1HD ARG 36 -22.577 7.468 2.561 296 HE ARG 36 HE ARG 36 -21.822 4.857 1.369 297 HH11 ARG 36 2HH2 ARG 36 -23.519 7.923 0.872 298 HH12 ARG 36 1HH2 ARG 36 -24.156 7.403 -0.711 299 HH21 ARG 36 2HH1 ARG 36 -22.628 4.251 -0.625 300 HH22 ARG 36 1HH1 ARG 36 -23.658 5.385 -1.539 301 H LEU 37 H LEU 37 -17.266 6.954 6.300 302 HA LEU 37 HA LEU 37 -17.013 4.101 5.876 303 HB2 LEU 37 2HB LEU 37 -15.401 5.629 4.182 304 HB3 LEU 37 1HB LEU 37 -14.321 5.120 5.469 305 HG LEU 37 HG LEU 37 -16.189 3.069 4.295 306 HD11 LEU 37 1HD1 LEU 37 -14.552 2.623 2.526 307 HD12 LEU 37 2HD1 LEU 37 -15.249 4.251 2.350 308 HD13 LEU 37 3HD1 LEU 37 -13.612 4.051 3.019 309 HD21 LEU 37 3HD2 LEU 37 -14.754 2.506 6.227 310 HD22 LEU 37 1HD2 LEU 37 -14.282 1.607 4.765 311 HD23 LEU 37 2HD2 LEU 37 -13.320 3.006 5.299 312 HN1 NH2 38 3HN NH2 38 -15.018 3.676 6.260 313 HN2 NH2 38 2HN NH2 38 -16.719 3.479 6.525 Start of MODEL 14 1 H1 ACE 0 2H1 ACE 0 8.648 -8.986 -11.240 2 H2 ACE 0 3H1 ACE 0 6.878 -8.962 -11.053 3 H3 ACE 0 1H1 ACE 0 7.770 -7.438 -11.273 4 H TRP 1 H TRP 1 7.898 -10.334 -9.194 5 HA TRP 1 HA TRP 1 9.147 -9.231 -6.954 6 HB2 TRP 1 2HB TRP 1 6.650 -7.952 -7.356 7 HB3 TRP 1 1HB TRP 1 6.469 -9.069 -5.967 8 HD1 TRP 1 HD TRP 1 8.575 -6.116 -7.084 9 HE1 TRP 1 1HE TRP 1 9.433 -4.793 -4.929 10 HE3 TRP 1 3HE TRP 1 6.601 -9.102 -3.587 11 HZ2 TRP 1 2HZ TRP 1 9.178 -5.167 -2.125 12 HZ3 TRP 1 3HZ TRP 1 7.327 -9.000 -1.337 13 HH2 TRP 1 HH TRP 1 8.550 -6.925 -0.459 14 HA PRO 2 HA PRO 2 8.655 -13.509 -5.932 15 HB2 PRO 2 2HB PRO 2 9.523 -13.410 -3.352 16 HB3 PRO 2 1HB PRO 2 10.627 -13.334 -4.725 17 HG2 PRO 2 2HG PRO 2 9.493 -11.020 -3.079 18 HG3 PRO 2 1HG PRO 2 11.164 -11.291 -3.563 19 HD2 PRO 2 1HD PRO 2 9.493 -9.632 -5.072 20 HD3 PRO 2 2HD PRO 2 10.668 -10.741 -5.930 21 HA PRO 3 HA PRO 3 4.747 -13.706 -3.728 22 HB2 PRO 3 2HB PRO 3 4.623 -16.381 -3.289 23 HB3 PRO 3 1HB PRO 3 4.390 -15.705 -4.900 24 HG2 PRO 3 2HG PRO 3 6.944 -16.893 -3.702 25 HG3 PRO 3 1HG PRO 3 6.212 -17.252 -5.263 26 HD2 PRO 3 1HD PRO 3 8.245 -15.326 -5.009 27 HD3 PRO 3 2HD PRO 3 6.876 -15.067 -6.195 28 H ARG 4 H ARG 4 4.172 -15.354 -1.613 29 HA ARG 4 HA ARG 4 4.225 -15.453 0.667 30 HB2 ARG 4 2HB ARG 4 6.126 -16.952 0.151 31 HB3 ARG 4 1HB ARG 4 7.228 -15.535 0.205 32 HG2 ARG 4 2HG ARG 4 7.589 -16.234 2.374 33 HG3 ARG 4 1HG ARG 4 6.086 -15.426 2.718 34 HD2 ARG 4 2HD ARG 4 6.011 -18.330 1.860 35 HD3 ARG 4 1HD ARG 4 6.420 -17.907 3.493 36 HE ARG 4 HE ARG 4 4.128 -16.506 2.970 37 HH11 ARG 4 2HH2 ARG 4 5.053 -19.916 2.706 38 HH12 ARG 4 1HH2 ARG 4 3.478 -20.491 3.317 39 HH21 ARG 4 2HH1 ARG 4 2.088 -17.304 3.685 40 HH22 ARG 4 1HH1 ARG 4 1.861 -19.066 3.850 41 H SER 5 H SER 5 3.256 -13.747 1.225 42 HA SER 5 HA SER 5 2.764 -11.618 2.012 43 HB2 SER 5 2HB SER 5 3.742 -10.785 3.682 44 HB3 SER 5 1HB SER 5 4.283 -12.494 3.778 45 HG SER 5 HG SER 5 6.336 -11.907 3.159 46 H TYR 6 H TYR 6 2.794 -9.536 1.645 47 HA TYR 6 HA TYR 6 4.794 -8.364 -0.305 48 HB2 TYR 6 1HB TYR 6 1.890 -8.405 -0.765 49 HB3 TYR 6 2HB TYR 6 2.946 -7.447 -1.560 50 HD1 TYR 6 1HD TYR 6 1.842 -10.886 -1.114 51 HD2 TYR 6 2HD TYR 6 4.257 -8.171 -3.399 52 HE1 TYR 6 1HE TYR 6 2.174 -12.634 -2.834 53 HE2 TYR 6 2HE TYR 6 4.641 -9.919 -5.092 54 HH TYR 6 HH TYR 6 4.129 -13.076 -4.955 55 H THR 7 H THR 7 4.735 -6.179 -0.587 56 HA THR 7 HA THR 7 4.310 -4.724 1.938 57 HB THR 7 HB THR 7 5.968 -3.954 -0.554 58 HG1 THR 7 1HG THR 7 6.609 -5.656 1.667 59 HG21 THR 7 3HG2 THR 7 6.250 -3.163 2.345 60 HG22 THR 7 1HG2 THR 7 7.279 -2.659 0.983 61 HG23 THR 7 2HG2 THR 7 5.577 -2.143 1.052 62 H CYS 8 H CYS 8 3.421 -2.496 1.854 63 HA CYS 8 HA CYS 8 1.385 -2.252 -0.228 64 HB2 CYS 8 2HB CYS 8 1.205 -2.065 2.505 65 HB3 CYS 8 1HB CYS 8 1.254 -0.366 1.997 66 H SER 9 H SER 9 4.510 -1.185 0.479 67 HA SER 9 HA SER 9 5.958 0.484 -0.101 68 HB2 SER 9 2HB SER 9 5.840 1.825 -1.773 69 HB3 SER 9 1HB SER 9 4.897 0.387 -2.279 70 HG SER 9 HG SER 9 3.179 1.604 -2.557 71 H PHE 10 H PHE 10 2.759 2.041 0.260 72 HA PHE 10 HA PHE 10 3.585 4.283 1.603 73 HB2 PHE 10 1HB PHE 10 1.259 3.001 0.807 74 HB3 PHE 10 2HB PHE 10 1.007 3.355 2.381 75 HD1 PHE 10 1HD PHE 10 1.439 4.683 -0.920 76 HD2 PHE 10 2HD PHE 10 0.461 5.544 3.167 77 HE1 PHE 10 1HE PHE 10 0.311 6.771 -1.634 78 HE2 PHE 10 2HE PHE 10 -0.704 7.613 2.453 79 HZ PHE 10 HZ PHE 10 -0.750 8.248 0.059 80 H CYS 11 H CYS 11 2.550 1.115 3.231 81 HA CYS 11 HA CYS 11 3.469 2.405 5.701 82 HB2 CYS 11 2HB CYS 11 2.353 0.560 6.860 83 HB3 CYS 11 1HB CYS 11 1.236 1.474 5.828 84 H LYS 12 H LYS 12 5.230 1.175 3.329 85 HA LYS 12 HA LYS 12 6.275 -1.023 2.872 86 HB2 LYS 12 2HB LYS 12 8.457 -0.545 3.579 87 HB3 LYS 12 1HB LYS 12 7.662 1.051 3.296 88 HG2 LYS 12 2HG LYS 12 8.102 -0.142 6.019 89 HG3 LYS 12 1HG LYS 12 9.279 0.927 5.186 90 HD2 LYS 12 2HD LYS 12 6.811 2.348 5.156 91 HD3 LYS 12 1HD LYS 12 6.920 1.679 6.754 92 HE2 LYS 12 2HE LYS 12 7.962 3.735 6.917 93 HE3 LYS 12 1HE LYS 12 9.325 2.616 6.799 94 HZ1 LYS 12 3HZ LYS 12 8.153 4.146 4.573 95 HZ2 LYS 12 1HZ LYS 12 9.593 4.488 5.371 96 HZ3 LYS 12 2HZ LYS 12 9.449 3.081 4.461 97 H ARG 13 H ARG 13 4.285 -1.649 4.844 98 HA ARG 13 HA ARG 13 5.643 -3.679 6.410 99 HB2 ARG 13 2HB ARG 13 3.264 -1.993 6.646 100 HB3 ARG 13 1HB ARG 13 2.753 -3.654 6.737 101 HG2 ARG 13 2HG ARG 13 4.158 -4.083 8.643 102 HG3 ARG 13 1HG ARG 13 5.022 -2.574 8.442 103 HD2 ARG 13 2HD ARG 13 3.416 -2.218 10.221 104 HD3 ARG 13 1HD ARG 13 2.767 -1.364 8.861 105 HE ARG 13 HE ARG 13 1.798 -3.858 9.990 106 HH11 ARG 13 2HH2 ARG 13 1.325 -1.285 7.588 107 HH12 ARG 13 1HH2 ARG 13 -0.425 -1.611 7.460 108 HH21 ARG 13 2HH1 ARG 13 -0.404 -4.300 9.711 109 HH22 ARG 13 1HH1 ARG 13 -1.373 -3.269 8.625 110 H GLU 14 H GLU 14 5.046 -5.789 6.473 111 HA GLU 14 HA GLU 14 4.254 -7.021 3.859 112 HB2 GLU 14 2HB GLU 14 5.186 -9.020 4.701 113 HB3 GLU 14 1HB GLU 14 6.321 -7.659 4.379 114 HG2 GLU 14 2HG GLU 14 5.447 -8.337 7.209 115 HG3 GLU 14 1HG GLU 14 6.785 -9.164 6.453 116 H PHE 15 H PHE 15 2.402 -7.605 3.531 117 HA PHE 15 HA PHE 15 0.600 -8.670 5.639 118 HB2 PHE 15 1HB PHE 15 0.246 -7.368 3.048 119 HB3 PHE 15 2HB PHE 15 -0.921 -8.378 3.582 120 HD1 PHE 15 2HD PHE 15 1.032 -5.513 4.932 121 HD2 PHE 15 1HD PHE 15 -2.786 -7.404 4.378 122 HE1 PHE 15 2HE PHE 15 -0.025 -3.832 6.394 123 HE2 PHE 15 1HE PHE 15 -3.834 -5.750 5.886 124 HZ PHE 15 HZ PHE 15 -2.384 -4.148 7.127 125 H ARG 16 H ARG 16 -0.874 -10.380 4.963 126 HA ARG 16 HA ARG 16 0.459 -12.409 3.254 127 HB2 ARG 16 2HB ARG 16 -0.853 -12.500 5.991 128 HB3 ARG 16 1HB ARG 16 -0.960 -13.937 4.968 129 HG2 ARG 16 2HG ARG 16 1.477 -14.106 4.839 130 HG3 ARG 16 1HG ARG 16 1.685 -12.550 5.625 131 HD2 ARG 16 2HD ARG 16 0.182 -14.752 7.030 132 HD3 ARG 16 1HD ARG 16 1.958 -14.721 7.010 133 HE ARG 16 HE ARG 16 1.388 -12.199 7.736 134 HH11 ARG 16 2HH2 ARG 16 -0.147 -15.137 9.004 135 HH12 ARG 16 1HH2 ARG 16 -0.199 -14.489 10.665 136 HH21 ARG 16 2HH1 ARG 16 1.213 -11.394 9.832 137 HH22 ARG 16 1HH1 ARG 16 0.543 -12.433 11.118 138 H SER 17 H SER 17 -1.196 -10.639 1.987 139 HA SER 17 HA SER 17 -2.910 -12.384 0.557 140 HB2 SER 17 2HB SER 17 -5.100 -11.248 1.119 141 HB3 SER 17 1HB SER 17 -4.473 -12.393 2.317 142 HG SER 17 HG SER 17 -4.726 -10.767 3.666 143 H ALA 18 H ALA 18 -3.387 -11.627 -1.384 144 HA ALA 18 HA ALA 18 -2.322 -9.189 -2.444 145 HB1 ALA 18 1HB ALA 18 -3.415 -9.839 -4.450 146 HB2 ALA 18 2HB ALA 18 -2.555 -11.211 -3.711 147 HB3 ALA 18 3HB ALA 18 -4.326 -11.099 -3.583 148 H GLN 19 H GLN 19 -5.829 -10.037 -2.016 149 HA GLN 19 HA GLN 19 -6.696 -7.398 -2.702 150 HB2 GLN 19 2HB GLN 19 -8.000 -9.657 -2.794 151 HB3 GLN 19 1HB GLN 19 -8.297 -9.390 -1.072 152 HG2 GLN 19 2HG GLN 19 -9.308 -7.131 -1.634 153 HG3 GLN 19 1HG GLN 19 -9.068 -7.456 -3.329 154 HE21 GLN 19 2HE2 GLN 19 -11.068 -7.543 -4.057 155 HE22 GLN 19 1HE2 GLN 19 -12.295 -8.703 -3.482 156 H ALA 20 H ALA 20 -6.368 -8.858 0.624 157 HA ALA 20 HA ALA 20 -7.034 -6.439 1.902 158 HB1 ALA 20 1HB ALA 20 -6.131 -7.445 3.894 159 HB2 ALA 20 2HB ALA 20 -7.270 -8.486 3.007 160 HB3 ALA 20 3HB ALA 20 -5.521 -8.802 2.916 161 H LEU 21 H LEU 21 -3.953 -7.153 0.254 162 HA LEU 21 HA LEU 21 -2.846 -4.720 1.303 163 HB2 LEU 21 2HB LEU 21 -2.111 -6.697 -0.826 164 HB3 LEU 21 1HB LEU 21 -1.372 -5.092 -0.857 165 HG LEU 21 HG LEU 21 -1.443 -6.578 1.760 166 HD11 LEU 21 1HD1 LEU 21 0.636 -7.723 1.104 167 HD12 LEU 21 2HD1 LEU 21 -0.721 -8.230 0.070 168 HD13 LEU 21 3HD1 LEU 21 0.482 -7.071 -0.544 169 HD21 LEU 21 3HD2 LEU 21 -0.600 -4.260 1.647 170 HD22 LEU 21 1HD2 LEU 21 0.689 -5.415 2.059 171 HD23 LEU 21 2HD2 LEU 21 0.579 -4.755 0.410 172 H GLY 22 H GLY 22 -4.239 -5.566 -2.009 173 HA2 GLY 22 2HA GLY 22 -4.172 -3.047 -3.183 174 HA3 GLY 22 1HA GLY 22 -5.435 -4.223 -3.472 175 H GLY 23 H GLY 23 -6.871 -4.385 -1.174 176 HA2 GLY 23 2HA GLY 23 -8.423 -1.985 -0.952 177 HA3 GLY 23 1HA GLY 23 -8.489 -3.370 0.101 178 H HIS 24 H HIS 24 -5.739 -3.316 1.147 179 HA HIS 24 HA HIS 24 -6.223 -1.457 3.206 180 HB2 HIS 24 2HB HIS 24 -5.165 -3.389 3.807 181 HB3 HIS 24 1HB HIS 24 -3.945 -3.247 2.503 182 HD1 HIS 24 1HD HIS 24 -4.242 -2.935 5.945 183 HD2 HIS 24 2HD HIS 24 -2.344 -0.676 3.007 184 HE1 HIS 24 1HE HIS 24 -2.414 -1.508 7.179 185 H MET 25 H MET 25 -3.980 -1.453 0.373 186 HA MET 25 HA MET 25 -2.752 1.052 0.670 187 HB2 MET 25 2HB MET 25 -2.538 -0.990 -1.084 188 HB3 MET 25 1HB MET 25 -3.513 0.104 -2.053 189 HG2 MET 25 2HG MET 25 -1.897 1.901 -1.698 190 HG3 MET 25 1HG MET 25 -0.906 0.799 -0.688 191 HE1 MET 25 3HE MET 25 -1.182 -1.949 -2.427 192 HE2 MET 25 1HE MET 25 0.273 -1.828 -3.444 193 HE3 MET 25 2HE MET 25 0.352 -1.387 -1.722 194 H ASN 26 H ASN 26 -5.881 0.302 -1.044 195 HA ASN 26 HA ASN 26 -6.541 2.956 -1.679 196 HB2 ASN 26 2HB ASN 26 -7.729 0.729 -2.352 197 HB3 ASN 26 1HB ASN 26 -8.580 0.861 -0.819 198 HD21 ASN 26 2HD2 ASN 26 -10.037 2.621 -0.454 199 HD22 ASN 26 1HD2 ASN 26 -10.686 3.544 -1.836 200 H VAL 27 H VAL 27 -7.178 1.236 1.442 201 HA VAL 27 HA VAL 27 -8.563 3.357 2.662 202 HB VAL 27 HB VAL 27 -8.393 0.931 3.273 203 HG11 VAL 27 1HG1 VAL 27 -7.196 0.512 5.360 204 HG12 VAL 27 2HG1 VAL 27 -6.064 0.791 4.016 205 HG13 VAL 27 3HG1 VAL 27 -6.361 2.076 5.210 206 HG21 VAL 27 3HG2 VAL 27 -9.982 2.501 4.065 207 HG22 VAL 27 1HG2 VAL 27 -9.359 1.534 5.423 208 HG23 VAL 27 2HG2 VAL 27 -8.797 3.206 5.190 209 H HIS 28 H HIS 28 -5.112 3.215 1.956 210 HA HIS 28 HA HIS 28 -4.072 4.851 3.871 211 HB2 HIS 28 2HB HIS 28 -3.394 4.494 0.987 212 HB3 HIS 28 1HB HIS 28 -2.456 5.545 2.096 213 HD1 HIS 28 1HD HIS 28 -2.948 3.491 4.488 214 HD2 HIS 28 2HD HIS 28 -1.219 2.705 0.784 215 HE1 HIS 28 1HE HIS 28 -1.421 1.381 4.824 216 H ARG 29 H ARG 29 -6.384 5.662 1.381 217 HA ARG 29 HA ARG 29 -7.477 7.501 0.740 218 HB2 ARG 29 2HB ARG 29 -7.681 7.512 3.317 219 HB3 ARG 29 1HB ARG 29 -6.427 8.796 3.285 220 HG2 ARG 29 2HG ARG 29 -7.858 10.281 2.162 221 HG3 ARG 29 1HG ARG 29 -9.066 8.984 1.855 222 HD2 ARG 29 2HD ARG 29 -9.297 8.725 4.408 223 HD3 ARG 29 1HD ARG 29 -8.263 10.121 4.615 224 HE ARG 29 HE ARG 29 -10.021 11.419 4.270 225 HH11 ARG 29 2HH2 ARG 29 -10.905 8.318 2.758 226 HH12 ARG 29 1HH2 ARG 29 -12.532 8.908 2.324 227 HH21 ARG 29 2HH1 ARG 29 -12.090 12.100 3.698 228 HH22 ARG 29 1HH1 ARG 29 -13.181 10.979 2.841 229 H ARG 30 H ARG 30 -5.954 7.409 -0.907 230 HA ARG 30 HA ARG 30 -3.849 9.375 -1.162 231 HB2 ARG 30 2HB ARG 30 -3.794 8.594 -3.478 232 HB3 ARG 30 1HB ARG 30 -3.888 7.190 -2.362 233 HG2 ARG 30 2HG ARG 30 -5.473 6.463 -3.869 234 HG3 ARG 30 1HG ARG 30 -6.542 7.526 -2.984 235 HD2 ARG 30 2HD ARG 30 -6.936 8.577 -4.882 236 HD3 ARG 30 1HD ARG 30 -5.265 9.196 -4.841 237 HE ARG 30 HE ARG 30 -5.255 6.537 -5.802 238 HH11 ARG 30 2HH2 ARG 30 -6.182 9.763 -7.003 239 HH12 ARG 30 1HH2 ARG 30 -6.001 9.257 -8.704 240 HH21 ARG 30 2HH1 ARG 30 -5.059 5.968 -7.967 241 HH22 ARG 30 1HH1 ARG 30 -5.387 7.185 -9.230 242 H ASP 31 H ASP 31 -3.873 10.825 -3.125 243 HA ASP 31 HA ASP 31 -4.529 12.802 -4.088 244 HB2 ASP 31 2HB ASP 31 -6.258 11.337 -4.997 245 HB3 ASP 31 1HB ASP 31 -7.330 11.849 -3.646 246 H ARG 32 H ARG 32 -3.514 13.774 -2.224 247 HA ARG 32 HA ARG 32 -5.400 15.378 -0.603 248 HB2 ARG 32 2HB ARG 32 -4.365 13.413 0.760 249 HB3 ARG 32 1HB ARG 32 -2.806 14.156 0.505 250 HG2 ARG 32 2HG ARG 32 -3.611 14.853 2.641 251 HG3 ARG 32 1HG ARG 32 -3.710 16.262 1.585 252 HD2 ARG 32 2HD ARG 32 -6.141 15.736 1.192 253 HD3 ARG 32 1HD ARG 32 -6.007 14.427 2.375 254 HE ARG 32 HE ARG 32 -5.039 16.945 3.376 255 HH11 ARG 32 2HH2 ARG 32 -7.902 14.877 3.072 256 HH12 ARG 32 1HH2 ARG 32 -8.811 15.797 4.301 257 HH21 ARG 32 2HH1 ARG 32 -6.213 18.048 4.984 258 HH22 ARG 32 1HH1 ARG 32 -7.882 17.536 5.352 259 H ALA 33 H ALA 33 -5.155 17.373 -1.046 260 HA ALA 33 HA ALA 33 -4.438 19.403 -1.612 261 HB1 ALA 33 1HB ALA 33 -2.235 20.174 -1.023 262 HB2 ALA 33 2HB ALA 33 -3.077 19.329 0.298 263 HB3 ALA 33 3HB ALA 33 -1.775 18.509 -0.597 264 H ARG 34 H ARG 34 -1.867 17.187 -2.662 265 HA ARG 34 HA ARG 34 -2.140 17.404 -5.471 266 HB2 ARG 34 2HB ARG 34 -0.117 18.578 -6.065 267 HB3 ARG 34 1HB ARG 34 -1.370 19.663 -5.351 268 HG2 ARG 34 2HG ARG 34 0.589 20.554 -4.455 269 HG3 ARG 34 1HG ARG 34 0.146 19.442 -3.186 270 HD2 ARG 34 2HD ARG 34 1.898 18.049 -3.597 271 HD3 ARG 34 1HD ARG 34 1.877 18.331 -5.341 272 HE ARG 34 HE ARG 34 2.614 20.674 -3.841 273 HH11 ARG 34 2HH2 ARG 34 3.921 17.674 -5.233 274 HH12 ARG 34 1HH2 ARG 34 5.570 18.345 -5.342 275 HH21 ARG 34 2HH1 ARG 34 4.714 21.502 -4.089 276 HH22 ARG 34 1HH1 ARG 34 6.004 20.441 -4.718 277 H LEU 35 H LEU 35 0.299 16.805 -2.950 278 HA LEU 35 HA LEU 35 1.831 15.076 -2.732 279 HB2 LEU 35 2HB LEU 35 -0.630 13.684 -3.607 280 HB3 LEU 35 1HB LEU 35 0.873 12.802 -3.601 281 HG LEU 35 HG LEU 35 0.009 14.432 -1.208 282 HD11 LEU 35 1HD1 LEU 35 -0.931 12.331 -0.329 283 HD12 LEU 35 2HD1 LEU 35 -1.792 12.842 -1.800 284 HD13 LEU 35 3HD1 LEU 35 -0.599 11.524 -1.880 285 HD21 LEU 35 3HD2 LEU 35 2.371 13.698 -1.314 286 HD22 LEU 35 1HD2 LEU 35 1.474 12.833 -0.043 287 HD23 LEU 35 2HD2 LEU 35 1.835 12.023 -1.587 288 H ARG 36 H ARG 36 2.953 13.200 -4.037 289 HA ARG 36 HA ARG 36 3.993 14.287 -6.439 290 HB2 ARG 36 2HB ARG 36 5.162 12.953 -4.616 291 HB3 ARG 36 1HB ARG 36 4.274 11.501 -5.198 292 HG2 ARG 36 2HG ARG 36 6.144 12.955 -7.089 293 HG3 ARG 36 1HG ARG 36 6.805 11.865 -5.911 294 HD2 ARG 36 2HD ARG 36 4.984 10.205 -6.827 295 HD3 ARG 36 1HD ARG 36 5.037 11.295 -8.233 296 HE ARG 36 HE ARG 36 7.049 9.445 -7.368 297 HH11 ARG 36 2HH2 ARG 36 6.537 12.258 -9.460 298 HH12 ARG 36 1HH2 ARG 36 8.169 12.127 -10.168 299 HH21 ARG 36 2HH1 ARG 36 9.066 9.285 -8.322 300 HH22 ARG 36 1HH1 ARG 36 9.559 10.486 -9.546 301 H LEU 37 H LEU 37 1.783 11.542 -5.822 302 HA LEU 37 HA LEU 37 0.628 10.137 -7.135 303 HB2 LEU 37 2HB LEU 37 0.031 12.784 -8.105 304 HB3 LEU 37 1HB LEU 37 -0.230 11.566 -9.326 305 HG LEU 37 HG LEU 37 -1.258 11.200 -6.504 306 HD11 LEU 37 1HD1 LEU 37 -3.381 12.114 -7.337 307 HD12 LEU 37 2HD1 LEU 37 -2.096 13.344 -7.404 308 HD13 LEU 37 3HD1 LEU 37 -2.611 12.514 -8.891 309 HD21 LEU 37 3HD2 LEU 37 -1.178 9.202 -7.959 310 HD22 LEU 37 1HD2 LEU 37 -2.850 9.723 -7.643 311 HD23 LEU 37 2HD2 LEU 37 -2.087 10.083 -9.210 312 HN1 NH2 38 3HN NH2 38 1.353 8.336 -9.330 313 HN2 NH2 38 2HN NH2 38 1.610 8.650 -7.646 Start of MODEL 15 1 H1 ACE 0 2H1 ACE 0 10.691 -5.754 -15.080 2 H2 ACE 0 3H1 ACE 0 11.129 -4.038 -14.905 3 H3 ACE 0 1H1 ACE 0 12.401 -5.284 -14.936 4 H TRP 1 H TRP 1 11.435 -7.210 -13.337 5 HA TRP 1 HA TRP 1 12.072 -6.209 -10.709 6 HB2 TRP 1 2HB TRP 1 9.468 -5.549 -11.393 7 HB3 TRP 1 1HB TRP 1 9.308 -7.074 -10.465 8 HD1 TRP 1 HD TRP 1 10.403 -6.992 -8.001 9 HE1 TRP 1 1HE TRP 1 10.423 -5.020 -6.199 10 HE3 TRP 1 3HE TRP 1 9.255 -3.206 -11.068 11 HZ2 TRP 1 2HZ TRP 1 9.990 -2.219 -6.301 12 HZ3 TRP 1 3HZ TRP 1 9.619 -0.958 -10.426 13 HH2 TRP 1 HH TRP 1 9.848 -0.340 -7.949 14 HA PRO 2 HA PRO 2 12.918 -10.593 -10.555 15 HB2 PRO 2 2HB PRO 2 13.913 -10.641 -8.062 16 HB3 PRO 2 1HB PRO 2 14.818 -9.909 -9.387 17 HG2 PRO 2 2HG PRO 2 13.063 -8.511 -7.303 18 HG3 PRO 2 1HG PRO 2 14.705 -8.099 -7.783 19 HD2 PRO 2 1HD PRO 2 12.514 -6.842 -8.975 20 HD3 PRO 2 2HD PRO 2 13.966 -7.280 -9.991 21 HA PRO 3 HA PRO 3 9.519 -12.535 -8.481 22 HB2 PRO 3 2HB PRO 3 10.608 -14.916 -7.656 23 HB3 PRO 3 1HB PRO 3 10.164 -14.583 -9.330 24 HG2 PRO 3 2HG PRO 3 12.916 -14.320 -8.016 25 HG3 PRO 3 1HG PRO 3 12.513 -15.104 -9.540 26 HD2 PRO 3 1HD PRO 3 13.414 -12.460 -9.493 27 HD3 PRO 3 2HD PRO 3 12.085 -12.936 -10.656 28 H ARG 4 H ARG 4 12.531 -12.044 -6.718 29 HA ARG 4 HA ARG 4 11.846 -12.402 -4.099 30 HB2 ARG 4 2HB ARG 4 13.470 -10.292 -5.590 31 HB3 ARG 4 1HB ARG 4 13.450 -10.388 -3.802 32 HG2 ARG 4 2HG ARG 4 14.203 -12.828 -5.422 33 HG3 ARG 4 1HG ARG 4 15.395 -11.555 -5.155 34 HD2 ARG 4 2HD ARG 4 15.754 -12.271 -3.044 35 HD3 ARG 4 1HD ARG 4 14.036 -12.166 -2.654 36 HE ARG 4 HE ARG 4 15.480 -14.507 -3.687 37 HH11 ARG 4 2HH2 ARG 4 12.430 -13.150 -2.475 38 HH12 ARG 4 1HH2 ARG 4 11.737 -14.763 -2.159 39 HH21 ARG 4 2HH1 ARG 4 14.523 -16.542 -3.306 40 HH22 ARG 4 1HH1 ARG 4 12.881 -16.616 -2.614 41 H SER 5 H SER 5 11.461 -10.679 -2.402 42 HA SER 5 HA SER 5 9.087 -9.457 -2.352 43 HB2 SER 5 2HB SER 5 11.703 -8.455 -1.104 44 HB3 SER 5 1HB SER 5 10.105 -7.922 -0.607 45 HG SER 5 HG SER 5 10.857 -9.577 0.741 46 H TYR 6 H TYR 6 8.193 -7.487 -2.516 47 HA TYR 6 HA TYR 6 9.392 -5.748 -4.691 48 HB2 TYR 6 1HB TYR 6 6.517 -6.162 -4.147 49 HB3 TYR 6 2HB TYR 6 7.190 -5.467 -5.463 50 HD1 TYR 6 1HD TYR 6 6.417 -8.582 -3.827 51 HD2 TYR 6 2HD TYR 6 8.021 -6.765 -7.362 52 HE1 TYR 6 1HE TYR 6 6.444 -10.786 -4.939 53 HE2 TYR 6 2HE TYR 6 8.296 -8.991 -8.387 54 HH TYR 6 HH TYR 6 7.843 -11.927 -7.287 55 H THR 7 H THR 7 9.292 -3.608 -4.587 56 HA THR 7 HA THR 7 9.083 -2.350 -1.971 57 HB THR 7 HB THR 7 9.885 -1.155 -4.708 58 HG1 THR 7 1HG THR 7 11.518 -2.560 -2.808 59 HG21 THR 7 3HG2 THR 7 10.749 -0.446 -1.910 60 HG22 THR 7 1HG2 THR 7 11.282 0.304 -3.434 61 HG23 THR 7 2HG2 THR 7 9.592 0.472 -2.903 62 H CYS 8 H CYS 8 7.782 -0.334 -1.616 63 HA CYS 8 HA CYS 8 5.325 -0.412 -3.207 64 HB2 CYS 8 2HB CYS 8 5.690 -0.477 -0.492 65 HB3 CYS 8 1HB CYS 8 5.312 1.230 -0.790 66 H SER 9 H SER 9 8.249 1.218 -3.103 67 HA SER 9 HA SER 9 9.178 3.187 -3.799 68 HB2 SER 9 2HB SER 9 8.393 4.612 -5.189 69 HB3 SER 9 1HB SER 9 7.590 3.073 -5.630 70 HG SER 9 HG SER 9 5.708 4.007 -5.366 71 H PHE 10 H PHE 10 5.975 4.057 -2.444 72 HA PHE 10 HA PHE 10 6.792 6.284 -1.032 73 HB2 PHE 10 1HB PHE 10 4.539 4.732 -1.415 74 HB3 PHE 10 2HB PHE 10 4.672 4.876 0.206 75 HD1 PHE 10 2HD PHE 10 4.468 7.070 1.357 76 HD2 PHE 10 1HD PHE 10 3.604 6.349 -2.783 77 HE1 PHE 10 2HE PHE 10 2.881 8.980 1.354 78 HE2 PHE 10 1HE PHE 10 2.012 8.246 -2.787 79 HZ PHE 10 HZ PHE 10 1.647 9.562 -0.718 80 H CYS 11 H CYS 11 6.312 2.887 0.511 81 HA CYS 11 HA CYS 11 7.714 4.023 2.788 82 HB2 CYS 11 2HB CYS 11 7.211 1.906 3.885 83 HB3 CYS 11 1HB CYS 11 5.750 2.655 3.214 84 H LYS 12 H LYS 12 9.010 3.378 -0.064 85 HA LYS 12 HA LYS 12 10.283 1.635 -1.104 86 HB2 LYS 12 2HB LYS 12 12.534 2.527 -0.685 87 HB3 LYS 12 1HB LYS 12 11.507 3.865 -0.297 88 HG2 LYS 12 2HG LYS 12 11.588 3.147 2.095 89 HG3 LYS 12 1HG LYS 12 12.840 1.967 1.591 90 HD2 LYS 12 2HD LYS 12 14.096 3.938 0.636 91 HD3 LYS 12 1HD LYS 12 12.941 4.971 1.544 92 HE2 LYS 12 2HE LYS 12 13.576 3.392 3.605 93 HE3 LYS 12 1HE LYS 12 14.989 2.977 2.670 94 HZ1 LYS 12 3HZ LYS 12 14.209 5.673 3.491 95 HZ2 LYS 12 1HZ LYS 12 15.410 4.707 4.164 96 HZ3 LYS 12 2HZ LYS 12 15.571 5.273 2.589 97 H ARG 13 H ARG 13 8.938 0.336 1.270 98 HA ARG 13 HA ARG 13 10.981 -1.526 2.166 99 HB2 ARG 13 2HB ARG 13 8.667 -0.432 3.290 100 HB3 ARG 13 1HB ARG 13 8.173 -2.075 2.880 101 HG2 ARG 13 2HG ARG 13 10.557 -2.649 3.942 102 HG3 ARG 13 1HG ARG 13 10.226 -1.115 4.807 103 HD2 ARG 13 2HD ARG 13 8.415 -3.543 4.757 104 HD3 ARG 13 1HD ARG 13 9.530 -3.092 6.087 105 HE ARG 13 HE ARG 13 6.974 -1.870 5.391 106 HH11 ARG 13 2HH2 ARG 13 9.904 -1.440 7.354 107 HH12 ARG 13 1HH2 ARG 13 9.017 -0.554 8.624 108 HH21 ARG 13 2HH1 ARG 13 5.926 -0.671 7.000 109 HH22 ARG 13 1HH1 ARG 13 6.850 -0.131 8.428 110 H GLU 14 H GLU 14 11.220 -3.534 1.646 111 HA GLU 14 HA GLU 14 9.909 -4.644 -0.741 112 HB2 GLU 14 2HB GLU 14 12.138 -5.658 1.005 113 HB3 GLU 14 1HB GLU 14 11.469 -6.501 -0.432 114 HG2 GLU 14 2HG GLU 14 13.291 -5.473 -1.414 115 HG3 GLU 14 1HG GLU 14 12.129 -4.169 -1.602 116 H PHE 15 H PHE 15 8.054 -5.675 -0.561 117 HA PHE 15 HA PHE 15 7.506 -7.371 1.829 118 HB2 PHE 15 1HB PHE 15 5.677 -6.268 -0.207 119 HB3 PHE 15 2HB PHE 15 5.241 -7.089 1.135 120 HD1 PHE 15 1HD PHE 15 5.426 -6.119 3.386 121 HD2 PHE 15 2HD PHE 15 6.058 -3.873 -0.223 122 HE1 PHE 15 1HE PHE 15 4.898 -4.024 4.598 123 HE2 PHE 15 2HE PHE 15 5.342 -1.810 0.946 124 HZ PHE 15 HZ PHE 15 5.000 -1.847 3.398 125 H ARG 16 H ARG 16 6.875 -9.435 1.678 126 HA ARG 16 HA ARG 16 7.462 -10.908 -0.762 127 HB2 ARG 16 2HB ARG 16 7.702 -11.335 2.034 128 HB3 ARG 16 1HB ARG 16 6.398 -12.421 1.544 129 HG2 ARG 16 2HG ARG 16 7.980 -13.225 -0.352 130 HG3 ARG 16 1HG ARG 16 9.257 -12.361 0.474 131 HD2 ARG 16 2HD ARG 16 9.449 -14.536 1.342 132 HD3 ARG 16 1HD ARG 16 8.513 -13.751 2.592 133 HE ARG 16 HE ARG 16 6.787 -15.103 2.137 134 HH11 ARG 16 2HH2 ARG 16 8.712 -15.080 -0.848 135 HH12 ARG 16 1HH2 ARG 16 7.831 -16.477 -1.521 136 HH21 ARG 16 2HH1 ARG 16 5.690 -16.863 1.212 137 HH22 ARG 16 1HH1 ARG 16 6.183 -17.447 -0.400 138 H SER 17 H SER 17 5.248 -9.310 -1.219 139 HA SER 17 HA SER 17 3.138 -11.272 -1.844 140 HB2 SER 17 2HB SER 17 2.745 -9.079 0.161 141 HB3 SER 17 1HB SER 17 1.422 -9.637 -0.885 142 HG SER 17 HG SER 17 2.989 -11.648 0.366 143 H ALA 18 H ALA 18 1.337 -10.154 -3.064 144 HA ALA 18 HA ALA 18 2.318 -7.834 -4.719 145 HB1 ALA 18 1HB ALA 18 1.092 -8.743 -6.543 146 HB2 ALA 18 2HB ALA 18 2.354 -9.860 -5.970 147 HB3 ALA 18 3HB ALA 18 0.647 -10.164 -5.567 148 H GLN 19 H GLN 19 -0.893 -9.421 -4.139 149 HA GLN 19 HA GLN 19 -2.378 -7.044 -4.274 150 HB2 GLN 19 2HB GLN 19 -2.884 -9.760 -3.030 151 HB3 GLN 19 1HB GLN 19 -4.109 -8.462 -3.037 152 HG2 GLN 19 2HG GLN 19 -4.258 -8.473 -5.442 153 HG3 GLN 19 1HG GLN 19 -2.717 -9.282 -5.632 154 HE21 GLN 19 2HE2 GLN 19 -6.080 -9.647 -5.536 155 HE22 GLN 19 1HE2 GLN 19 -6.120 -11.429 -5.464 156 H ALA 20 H ALA 20 -1.048 -8.450 -1.253 157 HA ALA 20 HA ALA 20 -1.983 -6.577 0.569 158 HB1 ALA 20 1HB ALA 20 0.023 -6.993 1.816 159 HB2 ALA 20 2HB ALA 20 -0.655 -8.504 1.163 160 HB3 ALA 20 3HB ALA 20 0.773 -7.766 0.399 161 H LEU 21 H LEU 21 0.461 -6.047 -1.984 162 HA LEU 21 HA LEU 21 1.458 -3.483 -0.916 163 HB2 LEU 21 2HB LEU 21 2.027 -5.107 -3.360 164 HB3 LEU 21 1HB LEU 21 2.624 -3.439 -3.091 165 HG LEU 21 HG LEU 21 3.641 -4.289 -0.946 166 HD11 LEU 21 1HD1 LEU 21 4.095 -6.694 -0.777 167 HD12 LEU 21 2HD1 LEU 21 2.354 -6.340 -0.681 168 HD13 LEU 21 3HD1 LEU 21 3.048 -6.990 -2.185 169 HD21 LEU 21 3HD2 LEU 21 4.921 -3.852 -3.027 170 HD22 LEU 21 1HD2 LEU 21 5.580 -5.271 -2.177 171 HD23 LEU 21 2HD2 LEU 21 4.544 -5.492 -3.608 172 H GLY 22 H GLY 22 -0.439 -4.547 -3.886 173 HA2 GLY 22 2HA GLY 22 -1.065 -2.078 -4.910 174 HA3 GLY 22 1HA GLY 22 -2.182 -3.443 -4.902 175 H GLY 23 H GLY 23 -2.983 -3.830 -2.371 176 HA2 GLY 23 2HA GLY 23 -4.720 -1.685 -1.609 177 HA3 GLY 23 1HA GLY 23 -4.309 -3.060 -0.636 178 H HIS 24 H HIS 24 -1.434 -2.589 -0.383 179 HA HIS 24 HA HIS 24 -1.637 -0.906 1.878 180 HB2 HIS 24 2HB HIS 24 -0.268 -2.711 2.108 181 HB3 HIS 24 1HB HIS 24 0.585 -2.394 0.564 182 HD1 HIS 24 1HD HIS 24 1.180 -2.306 3.945 183 HD2 HIS 24 2HD HIS 24 1.897 0.408 0.870 184 HE1 HIS 24 1HE HIS 24 3.073 -0.703 4.807 185 H MET 25 H MET 25 -0.107 -0.528 -1.387 186 HA MET 25 HA MET 25 0.885 2.099 -1.134 187 HB2 MET 25 2HB MET 25 1.096 0.216 -2.994 188 HB3 MET 25 1HB MET 25 -0.200 1.171 -3.732 189 HG2 MET 25 2HG MET 25 1.133 3.196 -3.559 190 HG3 MET 25 1HG MET 25 2.426 2.294 -2.706 191 HE1 MET 25 3HE MET 25 1.319 3.784 -5.904 192 HE2 MET 25 1HE MET 25 1.667 2.601 -7.187 193 HE3 MET 25 2HE MET 25 0.325 2.316 -6.054 194 H ASN 26 H ASN 26 -2.405 0.977 -2.257 195 HA ASN 26 HA ASN 26 -3.547 3.538 -2.529 196 HB2 ASN 26 2HB ASN 26 -4.554 1.168 -3.093 197 HB3 ASN 26 1HB ASN 26 -5.083 1.150 -1.428 198 HD21 ASN 26 2HD2 ASN 26 -6.513 2.894 -0.666 199 HD22 ASN 26 1HD2 ASN 26 -7.593 3.662 -1.859 200 H VAL 27 H VAL 27 -3.082 1.697 0.581 201 HA VAL 27 HA VAL 27 -4.480 3.578 2.131 202 HB VAL 27 HB VAL 27 -3.721 1.248 2.658 203 HG11 VAL 27 1HG1 VAL 27 -2.046 1.152 4.432 204 HG12 VAL 27 2HG1 VAL 27 -1.306 1.585 2.872 205 HG13 VAL 27 3HG1 VAL 27 -1.583 2.839 4.104 206 HG21 VAL 27 3HG2 VAL 27 -5.376 2.534 3.777 207 HG22 VAL 27 1HG2 VAL 27 -4.305 1.760 4.970 208 HG23 VAL 27 2HG2 VAL 27 -4.133 3.495 4.613 209 H HIS 28 H HIS 28 -1.319 3.984 0.635 210 HA HIS 28 HA HIS 28 -0.093 5.752 2.335 211 HB2 HIS 28 2HB HIS 28 0.031 5.457 -0.637 212 HB3 HIS 28 1HB HIS 28 1.078 6.563 0.308 213 HD1 HIS 28 1HD HIS 28 1.231 4.430 2.679 214 HD2 HIS 28 2HD HIS 28 2.262 3.862 -1.315 215 HE1 HIS 28 1HE HIS 28 2.958 2.453 2.639 216 H ARG 29 H ARG 29 -1.618 7.256 3.267 217 HA ARG 29 HA ARG 29 -2.644 9.267 3.500 218 HB2 ARG 29 2HB ARG 29 -0.293 9.920 2.708 219 HB3 ARG 29 1HB ARG 29 -1.009 10.131 1.080 220 HG2 ARG 29 2HG ARG 29 -2.662 11.630 2.782 221 HG3 ARG 29 1HG ARG 29 -1.019 11.947 3.366 222 HD2 ARG 29 2HD ARG 29 -0.317 12.522 1.020 223 HD3 ARG 29 1HD ARG 29 -1.959 12.239 0.463 224 HE ARG 29 HE ARG 29 -0.935 14.527 1.799 225 HH11 ARG 29 2HH2 ARG 29 -3.980 12.840 1.068 226 HH12 ARG 29 1HH2 ARG 29 -4.958 14.269 1.499 227 HH21 ARG 29 2HH1 ARG 29 -2.214 16.302 2.283 228 HH22 ARG 29 1HH1 ARG 29 -3.989 16.168 2.161 229 H ARG 30 H ARG 30 -4.250 7.475 2.362 230 HA ARG 30 HA ARG 30 -5.870 9.140 0.537 231 HB2 ARG 30 2HB ARG 30 -4.418 6.919 -0.339 232 HB3 ARG 30 1HB ARG 30 -5.971 6.199 0.065 233 HG2 ARG 30 2HG ARG 30 -6.848 8.378 -1.299 234 HG3 ARG 30 1HG ARG 30 -5.285 8.144 -2.082 235 HD2 ARG 30 2HD ARG 30 -5.899 5.728 -2.497 236 HD3 ARG 30 1HD ARG 30 -7.481 6.034 -1.802 237 HE ARG 30 HE ARG 30 -6.685 6.531 -4.401 238 HH11 ARG 30 2HH2 ARG 30 -8.636 8.217 -1.939 239 HH12 ARG 30 1HH2 ARG 30 -9.532 9.136 -3.178 240 HH21 ARG 30 2HH1 ARG 30 -7.845 7.741 -5.904 241 HH22 ARG 30 1HH1 ARG 30 -9.102 8.875 -5.340 242 H ASP 31 H ASP 31 -8.068 8.485 0.425 243 HA ASP 31 HA ASP 31 -10.173 7.922 1.219 244 HB2 ASP 31 2HB ASP 31 -9.298 5.597 1.385 245 HB3 ASP 31 1HB ASP 31 -8.854 5.896 3.028 246 H ARG 32 H ARG 32 -10.604 9.989 1.959 247 HA ARG 32 HA ARG 32 -10.476 10.352 4.933 248 HB2 ARG 32 2HB ARG 32 -10.161 12.518 2.805 249 HB3 ARG 32 1HB ARG 32 -10.383 12.807 4.507 250 HG2 ARG 32 2HG ARG 32 -8.245 11.221 4.725 251 HG3 ARG 32 1HG ARG 32 -7.987 11.760 3.068 252 HD2 ARG 32 2HD ARG 32 -6.862 13.317 4.425 253 HD3 ARG 32 1HD ARG 32 -8.367 14.137 3.925 254 HE ARG 32 HE ARG 32 -8.556 12.636 6.407 255 HH11 ARG 32 2HH2 ARG 32 -8.098 15.889 5.054 256 HH12 ARG 32 1HH2 ARG 32 -8.323 16.665 6.645 257 HH21 ARG 32 2HH1 ARG 32 -8.915 13.675 8.368 258 HH22 ARG 32 1HH1 ARG 32 -8.775 15.451 8.461 259 H ALA 33 H ALA 33 -12.310 9.365 5.308 260 HA ALA 33 HA ALA 33 -14.770 10.843 4.609 261 HB1 ALA 33 1HB ALA 33 -15.946 8.700 4.260 262 HB2 ALA 33 2HB ALA 33 -14.654 8.922 3.057 263 HB3 ALA 33 3HB ALA 33 -14.408 7.822 4.434 264 H ARG 34 H ARG 34 -16.343 10.787 6.279 265 HA ARG 34 HA ARG 34 -15.674 9.239 8.703 266 HB2 ARG 34 2HB ARG 34 -15.011 11.901 8.586 267 HB3 ARG 34 1HB ARG 34 -16.697 12.087 9.008 268 HG2 ARG 34 2HG ARG 34 -14.817 10.307 10.629 269 HG3 ARG 34 1HG ARG 34 -15.081 11.984 10.984 270 HD2 ARG 34 2HD ARG 34 -17.350 11.636 11.535 271 HD3 ARG 34 1HD ARG 34 -17.362 10.020 10.808 272 HE ARG 34 HE ARG 34 -16.443 9.184 12.695 273 HH11 ARG 34 2HH2 ARG 34 -16.012 12.705 12.936 274 HH12 ARG 34 1HH2 ARG 34 -15.265 12.577 14.551 275 HH21 ARG 34 2HH1 ARG 34 -15.524 9.085 14.737 276 HH22 ARG 34 1HH1 ARG 34 -15.000 10.590 15.540 277 H LEU 35 H LEU 35 -17.221 7.769 8.373 278 HA LEU 35 HA LEU 35 -19.226 6.755 8.207 279 HB2 LEU 35 2HB LEU 35 -19.855 9.013 10.079 280 HB3 LEU 35 1HB LEU 35 -21.097 7.880 9.599 281 HG LEU 35 HG LEU 35 -18.596 6.549 10.352 282 HD11 LEU 35 1HD1 LEU 35 -18.842 7.023 12.754 283 HD12 LEU 35 2HD1 LEU 35 -18.434 8.498 11.846 284 HD13 LEU 35 3HD1 LEU 35 -20.105 8.223 12.393 285 HD21 LEU 35 3HD2 LEU 35 -20.777 5.418 10.017 286 HD22 LEU 35 1HD2 LEU 35 -20.209 5.236 11.694 287 HD23 LEU 35 2HD2 LEU 35 -21.489 6.411 11.311 288 H ARG 36 H ARG 36 -19.934 6.580 6.142 289 HA ARG 36 HA ARG 36 -21.010 8.679 4.533 290 HB2 ARG 36 2HB ARG 36 -21.149 5.640 4.401 291 HB3 ARG 36 1HB ARG 36 -22.011 6.644 3.255 292 HG2 ARG 36 2HG ARG 36 -19.847 7.775 2.695 293 HG3 ARG 36 1HG ARG 36 -19.029 6.594 3.746 294 HD2 ARG 36 2HD ARG 36 -19.744 4.747 2.380 295 HD3 ARG 36 1HD ARG 36 -20.890 5.764 1.483 296 HE ARG 36 HE ARG 36 -18.202 6.744 1.287 297 HH11 ARG 36 2HH2 ARG 36 -20.438 4.383 -0.147 298 HH12 ARG 36 1HH2 ARG 36 -19.503 4.296 -1.664 299 HH21 ARG 36 2HH1 ARG 36 -17.088 6.635 -0.684 300 HH22 ARG 36 1HH1 ARG 36 -17.671 5.530 -1.958 301 H LEU 37 H LEU 37 -22.896 6.144 6.228 302 HA LEU 37 HA LEU 37 -25.138 8.100 6.576 303 HB2 LEU 37 2HB LEU 37 -25.132 6.075 4.586 304 HB3 LEU 37 1HB LEU 37 -26.169 5.509 5.867 305 HG LEU 37 HG LEU 37 -26.420 8.320 4.759 306 HD11 LEU 37 1HD1 LEU 37 -28.181 7.411 3.329 307 HD12 LEU 37 2HD1 LEU 37 -26.604 6.690 2.925 308 HD13 LEU 37 3HD1 LEU 37 -27.791 5.761 3.872 309 HD21 LEU 37 3HD2 LEU 37 -27.497 7.884 6.936 310 HD22 LEU 37 1HD2 LEU 37 -28.686 8.123 5.633 311 HD23 LEU 37 2HD2 LEU 37 -28.337 6.483 6.230 312 HN1 NH2 38 3HN NH2 38 -23.194 7.060 7.159 313 HN2 NH2 38 2HN NH2 38 -24.395 8.289 7.377 Start of MODEL 16 1 H1 ACE 0 2H1 ACE 0 12.885 -5.100 -8.555 2 H2 ACE 0 3H1 ACE 0 12.584 -4.231 -10.079 3 H3 ACE 0 1H1 ACE 0 12.087 -3.509 -8.530 4 H TRP 1 H TRP 1 10.404 -4.477 -7.326 5 HA TRP 1 HA TRP 1 8.255 -5.368 -7.170 6 HB2 TRP 1 2HB TRP 1 8.427 -5.210 -10.189 7 HB3 TRP 1 1HB TRP 1 6.951 -5.595 -9.248 8 HD1 TRP 1 HD TRP 1 8.276 -3.150 -7.210 9 HE1 TRP 1 1HE TRP 1 7.334 -0.702 -7.716 10 HE3 TRP 1 3HE TRP 1 6.204 -4.088 -11.669 11 HZ2 TRP 1 2HZ TRP 1 5.910 0.485 -9.864 12 HZ3 TRP 1 3HZ TRP 1 5.620 -2.330 -13.141 13 HH2 TRP 1 HH TRP 1 5.292 0.052 -12.250 14 HA PRO 2 HA PRO 2 9.974 -9.611 -7.393 15 HB2 PRO 2 2HB PRO 2 9.182 -10.333 -4.939 16 HB3 PRO 2 1HB PRO 2 10.595 -9.301 -5.159 17 HG2 PRO 2 2HG PRO 2 7.744 -8.473 -4.430 18 HG3 PRO 2 1HG PRO 2 9.250 -7.966 -3.671 19 HD2 PRO 2 1HD PRO 2 8.023 -6.444 -5.684 20 HD3 PRO 2 2HD PRO 2 9.837 -6.511 -5.535 21 HA PRO 3 HA PRO 3 6.262 -11.788 -8.599 22 HB2 PRO 3 2HB PRO 3 6.883 -14.352 -7.967 23 HB3 PRO 3 1HB PRO 3 7.601 -13.534 -9.352 24 HG2 PRO 3 2HG PRO 3 8.778 -13.898 -6.552 25 HG3 PRO 3 1HG PRO 3 9.562 -14.182 -8.104 26 HD2 PRO 3 1HD PRO 3 9.884 -11.748 -6.753 27 HD3 PRO 3 2HD PRO 3 9.727 -11.757 -8.576 28 H ARG 4 H ARG 4 4.411 -12.791 -7.791 29 HA ARG 4 HA ARG 4 2.633 -12.669 -6.315 30 HB2 ARG 4 2HB ARG 4 4.730 -14.346 -4.957 31 HB3 ARG 4 1HB ARG 4 3.189 -13.975 -4.142 32 HG2 ARG 4 2HG ARG 4 2.008 -14.815 -6.282 33 HG3 ARG 4 1HG ARG 4 3.567 -15.408 -6.824 34 HD2 ARG 4 2HD ARG 4 3.728 -16.960 -5.097 35 HD3 ARG 4 1HD ARG 4 2.438 -16.154 -4.142 36 HE ARG 4 HE ARG 4 0.832 -17.136 -5.480 37 HH11 ARG 4 2HH2 ARG 4 3.987 -18.029 -6.833 38 HH12 ARG 4 1HH2 ARG 4 3.248 -19.032 -8.110 39 HH21 ARG 4 2HH1 ARG 4 -0.053 -18.447 -7.081 40 HH22 ARG 4 1HH1 ARG 4 1.025 -19.264 -8.244 41 H SER 5 H SER 5 4.273 -10.299 -6.243 42 HA SER 5 HA SER 5 3.187 -9.106 -3.848 43 HB2 SER 5 2HB SER 5 5.347 -10.139 -3.021 44 HB3 SER 5 1HB SER 5 6.223 -9.242 -4.263 45 HG SER 5 HG SER 5 5.636 -8.439 -1.848 46 H TYR 6 H TYR 6 2.907 -7.022 -4.123 47 HA TYR 6 HA TYR 6 4.399 -5.399 -6.171 48 HB2 TYR 6 1HB TYR 6 1.519 -5.890 -6.417 49 HB3 TYR 6 2HB TYR 6 2.270 -4.589 -7.055 50 HD1 TYR 6 2HD TYR 6 4.302 -5.026 -8.655 51 HD2 TYR 6 1HD TYR 6 1.258 -7.880 -7.636 52 HE1 TYR 6 2HE TYR 6 4.892 -6.344 -10.643 53 HE2 TYR 6 1HE TYR 6 1.791 -9.177 -9.674 54 HH TYR 6 HH TYR 6 4.184 -9.315 -11.441 55 H THR 7 H THR 7 3.723 -3.227 -6.277 56 HA THR 7 HA THR 7 3.806 -2.120 -3.560 57 HB THR 7 HB THR 7 4.450 -0.711 -6.234 58 HG1 THR 7 1HG THR 7 6.066 -2.644 -4.856 59 HG21 THR 7 3HG2 THR 7 5.703 -0.504 -3.485 60 HG22 THR 7 1HG2 THR 7 6.124 0.456 -4.924 61 HG23 THR 7 2HG2 THR 7 4.519 0.631 -4.176 62 H CYS 8 H CYS 8 2.506 -0.047 -3.167 63 HA CYS 8 HA CYS 8 -0.019 -0.206 -4.632 64 HB2 CYS 8 2HB CYS 8 0.488 -0.089 -1.937 65 HB3 CYS 8 1HB CYS 8 0.081 1.592 -2.333 66 H SER 9 H SER 9 2.914 1.447 -4.698 67 HA SER 9 HA SER 9 3.816 3.363 -5.549 68 HB2 SER 9 2HB SER 9 3.003 4.663 -7.049 69 HB3 SER 9 1HB SER 9 2.223 3.079 -7.361 70 HG SER 9 HG SER 9 0.318 3.985 -7.132 71 H PHE 10 H PHE 10 0.612 4.271 -4.250 72 HA PHE 10 HA PHE 10 1.349 6.612 -3.032 73 HB2 PHE 10 1HB PHE 10 -0.821 4.882 -3.241 74 HB3 PHE 10 2HB PHE 10 -0.704 5.236 -1.651 75 HD1 PHE 10 2HD PHE 10 -0.709 7.725 -0.931 76 HD2 PHE 10 1HD PHE 10 -2.204 6.070 -4.595 77 HE1 PHE 10 2HE PHE 10 -2.222 9.662 -1.200 78 HE2 PHE 10 1HE PHE 10 -3.811 7.944 -4.795 79 HZ PHE 10 HZ PHE 10 -3.837 9.739 -3.077 80 H CYS 11 H CYS 11 1.195 3.304 -1.307 81 HA CYS 11 HA CYS 11 2.617 4.698 0.850 82 HB2 CYS 11 2HB CYS 11 2.030 2.819 2.255 83 HB3 CYS 11 1HB CYS 11 0.578 3.512 1.505 84 H LYS 12 H LYS 12 3.755 3.668 -1.928 85 HA LYS 12 HA LYS 12 4.920 1.728 -2.781 86 HB2 LYS 12 2HB LYS 12 7.250 2.524 -2.462 87 HB3 LYS 12 1HB LYS 12 6.273 3.950 -2.409 88 HG2 LYS 12 2HG LYS 12 6.380 3.958 0.071 89 HG3 LYS 12 1HG LYS 12 7.317 2.495 0.048 90 HD2 LYS 12 2HD LYS 12 8.795 3.956 -1.636 91 HD3 LYS 12 1HD LYS 12 8.069 5.244 -0.624 92 HE2 LYS 12 2HE LYS 12 8.757 3.861 1.438 93 HE3 LYS 12 1HE LYS 12 9.644 2.792 0.368 94 HZ1 LYS 12 3HZ LYS 12 10.110 5.668 0.695 95 HZ2 LYS 12 1HZ LYS 12 11.029 4.413 1.333 96 HZ3 LYS 12 2HZ LYS 12 10.960 4.642 -0.332 97 H ARG 13 H ARG 13 3.549 0.697 -0.393 98 HA ARG 13 HA ARG 13 5.558 -1.098 0.655 99 HB2 ARG 13 2HB ARG 13 3.835 0.275 1.971 100 HB3 ARG 13 1HB ARG 13 2.587 -0.827 1.302 101 HG2 ARG 13 2HG ARG 13 3.083 -2.465 2.814 102 HG3 ARG 13 1HG ARG 13 4.816 -2.204 2.694 103 HD2 ARG 13 2HD ARG 13 4.141 -1.587 4.963 104 HD3 ARG 13 1HD ARG 13 4.503 -0.099 4.157 105 HE ARG 13 HE ARG 13 1.733 -0.856 4.025 106 HH11 ARG 13 2HH2 ARG 13 4.197 1.137 5.617 107 HH12 ARG 13 1HH2 ARG 13 2.984 2.019 6.583 108 HH21 ARG 13 2HH1 ARG 13 0.225 0.357 5.224 109 HH22 ARG 13 1HH1 ARG 13 0.814 1.595 6.366 110 H GLU 14 H GLU 14 5.639 -3.219 0.458 111 HA GLU 14 HA GLU 14 4.353 -4.409 -1.862 112 HB2 GLU 14 2HB GLU 14 6.666 -5.089 -0.184 113 HB3 GLU 14 1HB GLU 14 5.859 -6.349 -1.159 114 HG2 GLU 14 2HG GLU 14 6.656 -5.426 -3.143 115 HG3 GLU 14 1HG GLU 14 6.200 -3.808 -2.664 116 H PHE 15 H PHE 15 2.671 -5.453 -1.910 117 HA PHE 15 HA PHE 15 1.506 -6.868 0.419 118 HB2 PHE 15 1HB PHE 15 0.454 -5.474 -1.933 119 HB3 PHE 15 2HB PHE 15 -0.422 -6.724 -1.353 120 HD1 PHE 15 2HD PHE 15 1.077 -3.511 -0.322 121 HD2 PHE 15 1HD PHE 15 -1.942 -6.494 0.358 122 HE1 PHE 15 2HE PHE 15 0.161 -2.170 1.553 123 HE2 PHE 15 1HE PHE 15 -2.802 -5.193 2.280 124 HZ PHE 15 HZ PHE 15 -1.585 -3.158 3.025 125 H ARG 16 H ARG 16 0.453 -8.911 0.032 126 HA ARG 16 HA ARG 16 1.720 -10.500 -2.132 127 HB2 ARG 16 2HB ARG 16 1.721 -10.830 0.686 128 HB3 ARG 16 1HB ARG 16 0.521 -11.992 0.122 129 HG2 ARG 16 2HG ARG 16 2.616 -13.172 0.073 130 HG3 ARG 16 1HG ARG 16 2.316 -12.767 -1.601 131 HD2 ARG 16 2HD ARG 16 4.545 -12.195 -1.317 132 HD3 ARG 16 1HD ARG 16 3.745 -10.631 -1.110 133 HE ARG 16 HE ARG 16 5.008 -12.282 0.935 134 HH11 ARG 16 2HH2 ARG 16 3.161 -9.295 0.334 135 HH12 ARG 16 1HH2 ARG 16 3.582 -8.630 1.935 136 HH21 ARG 16 2HH1 ARG 16 5.460 -11.413 2.947 137 HH22 ARG 16 1HH1 ARG 16 4.843 -9.793 3.369 138 H SER 17 H SER 17 -0.542 -9.011 -2.820 139 HA SER 17 HA SER 17 -2.449 -10.983 -3.801 140 HB2 SER 17 2HB SER 17 -4.395 -10.134 -2.546 141 HB3 SER 17 1HB SER 17 -3.278 -11.077 -1.558 142 HG SER 17 HG SER 17 -3.415 -9.390 -0.278 143 H ALA 18 H ALA 18 -3.454 -10.309 -5.500 144 HA ALA 18 HA ALA 18 -3.082 -7.726 -6.700 145 HB1 ALA 18 1HB ALA 18 -4.566 -8.536 -8.373 146 HB2 ALA 18 2HB ALA 18 -3.331 -9.749 -7.958 147 HB3 ALA 18 3HB ALA 18 -4.996 -9.933 -7.357 148 H GLN 19 H GLN 19 -6.192 -9.151 -5.520 149 HA GLN 19 HA GLN 19 -7.631 -6.695 -5.682 150 HB2 GLN 19 2HB GLN 19 -8.098 -9.434 -4.517 151 HB3 GLN 19 1HB GLN 19 -9.153 -8.110 -4.014 152 HG2 GLN 19 2HG GLN 19 -8.802 -8.034 -6.909 153 HG3 GLN 19 1HG GLN 19 -9.338 -9.633 -6.407 154 HE21 GLN 19 2HE2 GLN 19 -10.624 -7.167 -7.762 155 HE22 GLN 19 1HE2 GLN 19 -12.149 -6.969 -6.858 156 H ALA 20 H ALA 20 -6.300 -8.185 -2.655 157 HA ALA 20 HA ALA 20 -6.995 -5.928 -1.108 158 HB1 ALA 20 1HB ALA 20 -5.567 -6.917 0.583 159 HB2 ALA 20 2HB ALA 20 -6.725 -8.063 -0.134 160 HB3 ALA 20 3HB ALA 20 -5.010 -8.117 -0.608 161 H LEU 21 H LEU 21 -4.466 -6.061 -3.491 162 HA LEU 21 HA LEU 21 -3.186 -3.683 -2.378 163 HB2 LEU 21 2HB LEU 21 -2.235 -5.707 -3.760 164 HB3 LEU 21 1HB LEU 21 -2.842 -4.753 -5.150 165 HG LEU 21 HG LEU 21 -1.046 -3.414 -3.110 166 HD11 LEU 21 1HD1 LEU 21 0.853 -4.221 -4.473 167 HD12 LEU 21 2HD1 LEU 21 -0.017 -5.603 -3.765 168 HD13 LEU 21 3HD1 LEU 21 -0.260 -5.180 -5.477 169 HD21 LEU 21 3HD2 LEU 21 -2.120 -2.052 -4.848 170 HD22 LEU 21 1HD2 LEU 21 -0.351 -2.127 -5.023 171 HD23 LEU 21 2HD2 LEU 21 -1.392 -3.093 -6.095 172 H GLY 22 H GLY 22 -5.114 -4.466 -5.441 173 HA2 GLY 22 2HA GLY 22 -5.536 -1.853 -6.352 174 HA3 GLY 22 1HA GLY 22 -6.648 -3.178 -6.588 175 H GLY 23 H GLY 23 -7.677 -3.750 -4.107 176 HA2 GLY 23 2HA GLY 23 -9.494 -1.655 -3.438 177 HA3 GLY 23 1HA GLY 23 -9.161 -3.087 -2.499 178 H HIS 24 H HIS 24 -6.310 -2.623 -1.943 179 HA HIS 24 HA HIS 24 -6.624 -0.932 0.288 180 HB2 HIS 24 2HB HIS 24 -5.179 -2.705 0.498 181 HB3 HIS 24 1HB HIS 24 -4.275 -2.265 -0.985 182 HD1 HIS 24 1HD HIS 24 -3.930 -2.229 2.460 183 HD2 HIS 24 2HD HIS 24 -3.088 0.540 -0.533 184 HE1 HIS 24 1HE HIS 24 -2.172 -0.562 3.473 185 H MET 25 H MET 25 -5.024 -0.473 -2.928 186 HA MET 25 HA MET 25 -4.214 2.207 -2.715 187 HB2 MET 25 2HB MET 25 -3.926 0.308 -4.560 188 HB3 MET 25 1HB MET 25 -5.296 1.141 -5.285 189 HG2 MET 25 2HG MET 25 -4.052 3.267 -5.321 190 HG3 MET 25 1HG MET 25 -2.738 2.576 -4.409 191 HE1 MET 25 3HE MET 25 -3.291 4.000 -7.473 192 HE2 MET 25 1HE MET 25 -3.115 2.820 -8.794 193 HE3 MET 25 2HE MET 25 -4.577 2.808 -7.779 194 H ASN 26 H ASN 26 -7.440 0.936 -3.764 195 HA ASN 26 HA ASN 26 -8.637 3.471 -4.150 196 HB2 ASN 26 2HB ASN 26 -9.483 1.087 -4.835 197 HB3 ASN 26 1HB ASN 26 -10.087 0.954 -3.192 198 HD21 ASN 26 2HD2 ASN 26 -10.346 2.660 -6.262 199 HD22 ASN 26 1HD2 ASN 26 -11.948 3.377 -5.941 200 H VAL 27 H VAL 27 -8.430 1.560 -1.090 201 HA VAL 27 HA VAL 27 -9.862 3.386 0.469 202 HB VAL 27 HB VAL 27 -9.200 1.011 0.892 203 HG11 VAL 27 1HG1 VAL 27 -7.523 0.706 2.641 204 HG12 VAL 27 2HG1 VAL 27 -6.770 1.216 1.111 205 HG13 VAL 27 3HG1 VAL 27 -6.982 2.389 2.433 206 HG21 VAL 27 3HG2 VAL 27 -10.796 2.254 2.105 207 HG22 VAL 27 1HG2 VAL 27 -9.753 1.348 3.227 208 HG23 VAL 27 2HG2 VAL 27 -9.521 3.100 3.014 209 H HIS 28 H HIS 28 -6.643 3.900 -0.867 210 HA HIS 28 HA HIS 28 -5.566 5.650 0.925 211 HB2 HIS 28 2HB HIS 28 -5.425 5.533 -2.053 212 HB3 HIS 28 1HB HIS 28 -4.493 6.701 -1.065 213 HD1 HIS 28 1HD HIS 28 -4.078 4.538 1.222 214 HD2 HIS 28 2HD HIS 28 -3.079 4.170 -2.802 215 HE1 HIS 28 1HE HIS 28 -2.165 2.741 1.101 216 H ARG 29 H ARG 29 -5.331 8.078 0.627 217 HA ARG 29 HA ARG 29 -7.306 9.814 -0.504 218 HB2 ARG 29 2HB ARG 29 -8.399 10.526 1.672 219 HB3 ARG 29 1HB ARG 29 -8.977 9.004 1.077 220 HG2 ARG 29 2HG ARG 29 -7.910 7.780 2.786 221 HG3 ARG 29 1HG ARG 29 -6.736 9.024 3.110 222 HD2 ARG 29 2HD ARG 29 -8.264 9.123 4.907 223 HD3 ARG 29 1HD ARG 29 -8.719 10.481 3.910 224 HE ARG 29 HE ARG 29 -10.194 8.186 3.155 225 HH11 ARG 29 2HH2 ARG 29 -10.028 10.877 5.442 226 HH12 ARG 29 1HH2 ARG 29 -11.693 10.625 6.030 227 HH21 ARG 29 2HH1 ARG 29 -12.365 7.931 3.891 228 HH22 ARG 29 1HH1 ARG 29 -12.978 9.006 5.176 229 H ARG 30 H ARG 30 -6.127 11.530 -0.833 230 HA ARG 30 HA ARG 30 -4.663 13.257 -0.581 231 HB2 ARG 30 2HB ARG 30 -6.058 13.037 1.928 232 HB3 ARG 30 1HB ARG 30 -4.378 13.298 2.333 233 HG2 ARG 30 2HG ARG 30 -4.339 15.301 0.855 234 HG3 ARG 30 1HG ARG 30 -6.043 15.044 0.488 235 HD2 ARG 30 2HD ARG 30 -5.923 16.670 2.260 236 HD3 ARG 30 1HD ARG 30 -6.511 15.171 2.988 237 HE ARG 30 HE ARG 30 -3.696 15.219 3.154 238 HH11 ARG 30 2HH2 ARG 30 -6.582 16.385 4.833 239 HH12 ARG 30 1HH2 ARG 30 -5.646 16.900 6.261 240 HH21 ARG 30 2HH1 ARG 30 -2.564 15.807 5.002 241 HH22 ARG 30 1HH1 ARG 30 -3.435 16.575 6.357 242 H ASP 31 H ASP 31 -2.538 14.022 0.321 243 HA ASP 31 HA ASP 31 -0.677 11.692 0.434 244 HB2 ASP 31 2HB ASP 31 -0.307 14.506 -0.652 245 HB3 ASP 31 1HB ASP 31 1.030 13.424 -0.330 246 H ARG 32 H ARG 32 0.360 11.322 2.220 247 HA ARG 32 HA ARG 32 1.478 13.362 3.989 248 HB2 ARG 32 2HB ARG 32 0.500 12.376 5.994 249 HB3 ARG 32 1HB ARG 32 -0.676 13.302 5.000 250 HG2 ARG 32 2HG ARG 32 -2.009 11.499 4.707 251 HG3 ARG 32 1HG ARG 32 -0.647 10.390 4.487 252 HD2 ARG 32 2HD ARG 32 -0.416 10.027 6.844 253 HD3 ARG 32 1HD ARG 32 -1.221 11.513 7.264 254 HE ARG 32 HE ARG 32 -3.101 10.390 7.375 255 HH11 ARG 32 2HH2 ARG 32 -1.125 8.382 5.198 256 HH12 ARG 32 1HH2 ARG 32 -2.436 7.186 5.011 257 HH21 ARG 32 2HH1 ARG 32 -4.689 8.854 7.114 258 HH22 ARG 32 1HH1 ARG 32 -4.387 7.443 6.064 259 H ALA 33 H ALA 33 3.001 12.558 5.388 260 HA ALA 33 HA ALA 33 4.527 10.261 4.652 261 HB1 ALA 33 1HB ALA 33 5.670 10.744 6.781 262 HB2 ALA 33 2HB ALA 33 5.408 12.228 5.834 263 HB3 ALA 33 3HB ALA 33 4.365 11.868 7.230 264 H ARG 34 H ARG 34 5.023 8.541 6.549 265 HA ARG 34 HA ARG 34 2.640 7.047 7.069 266 HB2 ARG 34 2HB ARG 34 5.171 6.318 6.803 267 HB3 ARG 34 1HB ARG 34 5.256 6.656 8.548 268 HG2 ARG 34 2HG ARG 34 3.072 5.158 8.675 269 HG3 ARG 34 1HG ARG 34 3.586 4.564 7.101 270 HD2 ARG 34 2HD ARG 34 5.715 3.867 7.998 271 HD3 ARG 34 1HD ARG 34 5.295 4.571 9.592 272 HE ARG 34 HE ARG 34 3.207 2.852 8.826 273 HH11 ARG 34 2HH2 ARG 34 6.565 2.544 9.938 274 HH12 ARG 34 1HH2 ARG 34 6.297 0.888 10.543 275 HH21 ARG 34 2HH1 ARG 34 2.939 0.729 9.549 276 HH22 ARG 34 1HH1 ARG 34 4.307 -0.108 10.330 277 H LEU 35 H LEU 35 3.930 6.648 10.048 278 HA LEU 35 HA LEU 35 3.035 7.017 12.161 279 HB2 LEU 35 2HB LEU 35 3.489 9.638 11.077 280 HB3 LEU 35 1HB LEU 35 2.120 9.638 12.139 281 HG LEU 35 HG LEU 35 4.704 8.303 12.932 282 HD11 LEU 35 1HD1 LEU 35 5.241 10.443 14.030 283 HD12 LEU 35 2HD1 LEU 35 5.140 10.648 12.265 284 HD13 LEU 35 3HD1 LEU 35 3.799 11.189 13.302 285 HD21 LEU 35 3HD2 LEU 35 2.684 7.762 14.253 286 HD22 LEU 35 1HD2 LEU 35 3.832 8.757 15.181 287 HD23 LEU 35 2HD2 LEU 35 2.374 9.500 14.481 288 H ARG 36 H ARG 36 1.421 5.453 10.801 289 HA ARG 36 HA ARG 36 -1.340 6.445 10.724 290 HB2 ARG 36 2HB ARG 36 -1.894 4.254 10.010 291 HB3 ARG 36 1HB ARG 36 -0.386 4.717 9.140 292 HG2 ARG 36 2HG ARG 36 0.131 2.544 9.650 293 HG3 ARG 36 1HG ARG 36 0.709 3.298 11.135 294 HD2 ARG 36 2HD ARG 36 -1.468 2.787 12.240 295 HD3 ARG 36 1HD ARG 36 -2.045 2.033 10.756 296 HE ARG 36 HE ARG 36 0.415 0.867 11.452 297 HH11 ARG 36 2HH2 ARG 36 -2.879 0.988 12.792 298 HH12 ARG 36 1HH2 ARG 36 -2.725 -0.633 13.520 299 HH21 ARG 36 2HH1 ARG 36 0.545 -1.184 12.407 300 HH22 ARG 36 1HH1 ARG 36 -0.857 -1.817 13.311 301 H LEU 37 H LEU 37 -3.018 5.687 12.028 302 HA LEU 37 HA LEU 37 -4.072 5.259 14.090 303 HB2 LEU 37 2HB LEU 37 -3.212 3.170 13.993 304 HB3 LEU 37 1HB LEU 37 -1.611 3.730 14.603 305 HG LEU 37 HG LEU 37 -3.989 4.138 16.367 306 HD11 LEU 37 1HD1 LEU 37 -3.748 1.805 17.179 307 HD12 LEU 37 2HD1 LEU 37 -4.246 1.810 15.471 308 HD13 LEU 37 3HD1 LEU 37 -2.553 1.475 15.903 309 HD21 LEU 37 3HD2 LEU 37 -1.729 4.896 17.017 310 HD22 LEU 37 1HD2 LEU 37 -2.325 3.597 18.078 311 HD23 LEU 37 2HD2 LEU 37 -1.121 3.236 16.817 312 HN1 NH2 38 3HN NH2 38 -2.323 5.651 13.263 313 HN2 NH2 38 2HN NH2 38 -3.974 5.809 13.763 Start of MODEL 17 1 H1 ACE 0 2H1 ACE 0 8.994 -6.570 -9.203 2 H2 ACE 0 3H1 ACE 0 7.698 -5.579 -9.914 3 H3 ACE 0 1H1 ACE 0 8.418 -5.115 -8.354 4 H TRP 1 H TRP 1 5.695 -6.148 -9.591 5 HA TRP 1 HA TRP 1 4.446 -6.996 -7.262 6 HB2 TRP 1 2HB TRP 1 3.922 -8.042 -10.054 7 HB3 TRP 1 1HB TRP 1 2.806 -8.122 -8.655 8 HD1 TRP 1 HD TRP 1 3.548 -6.091 -11.546 9 HE1 TRP 1 1HE TRP 1 2.424 -3.672 -11.418 10 HE3 TRP 1 3HE TRP 1 2.569 -6.018 -6.639 11 HZ2 TRP 1 2HZ TRP 1 1.286 -2.108 -9.341 12 HZ3 TRP 1 3HZ TRP 1 1.037 -4.467 -5.720 13 HH2 TRP 1 HH TRP 1 0.441 -2.325 -6.995 14 HA PRO 2 HA PRO 2 6.976 -10.686 -6.473 15 HB2 PRO 2 2HB PRO 2 6.561 -10.697 -3.810 16 HB3 PRO 2 1HB PRO 2 7.713 -9.580 -4.539 17 HG2 PRO 2 2HG PRO 2 4.819 -9.035 -3.709 18 HG3 PRO 2 1HG PRO 2 6.247 -8.067 -3.358 19 HD2 PRO 2 1HD PRO 2 4.598 -7.498 -5.553 20 HD3 PRO 2 2HD PRO 2 6.401 -7.253 -5.662 21 HA PRO 3 HA PRO 3 3.624 -13.565 -6.395 22 HB2 PRO 3 2HB PRO 3 4.949 -15.873 -5.751 23 HB3 PRO 3 1HB PRO 3 5.038 -15.127 -7.347 24 HG2 PRO 3 2HG PRO 3 7.010 -14.874 -5.025 25 HG3 PRO 3 1HG PRO 3 7.363 -15.175 -6.725 26 HD2 PRO 3 1HD PRO 3 7.461 -12.587 -5.641 27 HD3 PRO 3 2HD PRO 3 6.879 -12.854 -7.351 28 H ARG 4 H ARG 4 5.846 -13.635 -3.531 29 HA ARG 4 HA ARG 4 3.720 -14.583 -1.714 30 HB2 ARG 4 2HB ARG 4 6.655 -13.884 -1.343 31 HB3 ARG 4 1HB ARG 4 5.576 -14.105 0.007 32 HG2 ARG 4 2HG ARG 4 4.994 -16.357 -0.918 33 HG3 ARG 4 1HG ARG 4 6.307 -16.108 -2.106 34 HD2 ARG 4 2HD ARG 4 7.907 -15.722 -0.260 35 HD3 ARG 4 1HD ARG 4 6.599 -15.951 0.930 36 HE ARG 4 HE ARG 4 6.632 -18.185 -0.767 37 HH11 ARG 4 2HH2 ARG 4 8.525 -16.864 1.933 38 HH12 ARG 4 1HH2 ARG 4 9.277 -18.444 2.286 39 HH21 ARG 4 2HH1 ARG 4 7.592 -20.159 -0.268 40 HH22 ARG 4 1HH1 ARG 4 8.761 -20.255 1.077 41 H SER 5 H SER 5 2.305 -13.334 -0.860 42 HA SER 5 HA SER 5 1.152 -11.472 -0.086 43 HB2 SER 5 2HB SER 5 3.932 -10.605 0.686 44 HB3 SER 5 1HB SER 5 2.439 -9.778 1.143 45 HG SER 5 HG SER 5 2.041 -11.242 2.635 46 H TYR 6 H TYR 6 0.625 -9.276 -0.377 47 HA TYR 6 HA TYR 6 2.030 -7.908 -2.699 48 HB2 TYR 6 1HB TYR 6 -0.889 -8.162 -2.360 49 HB3 TYR 6 2HB TYR 6 -0.161 -7.157 -3.421 50 HD1 TYR 6 2HD TYR 6 -0.989 -10.597 -2.683 51 HD2 TYR 6 1HD TYR 6 0.930 -7.943 -5.464 52 HE1 TYR 6 2HE TYR 6 -0.961 -12.393 -4.371 53 HE2 TYR 6 1HE TYR 6 0.927 -9.724 -7.173 54 HH TYR 6 HH TYR 6 0.290 -12.889 -6.920 55 H THR 7 H THR 7 2.285 -5.882 -2.769 56 HA THR 7 HA THR 7 2.060 -4.306 -0.318 57 HB THR 7 HB THR 7 3.362 -3.981 -3.007 58 HG1 THR 7 1HG THR 7 4.293 -4.365 -0.285 59 HG21 THR 7 3HG2 THR 7 3.573 -2.047 -0.683 60 HG22 THR 7 1HG2 THR 7 4.568 -2.036 -2.159 61 HG23 THR 7 2HG2 THR 7 2.821 -1.714 -2.261 62 H CYS 8 H CYS 8 1.031 -2.277 -0.191 63 HA CYS 8 HA CYS 8 -1.421 -2.127 -1.780 64 HB2 CYS 8 2HB CYS 8 -1.037 -2.087 0.938 65 HB3 CYS 8 1HB CYS 8 -1.217 -0.367 0.542 66 H SER 9 H SER 9 1.687 -0.797 -1.597 67 HA SER 9 HA SER 9 2.854 0.980 -2.414 68 HB2 SER 9 2HB SER 9 2.281 2.385 -3.941 69 HB3 SER 9 1HB SER 9 1.341 0.907 -4.313 70 HG SER 9 HG SER 9 -0.430 2.066 -4.236 71 H PHE 10 H PHE 10 -0.280 2.228 -1.298 72 HA PHE 10 HA PHE 10 0.632 4.453 -0.026 73 HB2 PHE 10 1HB PHE 10 -1.680 2.996 -0.489 74 HB3 PHE 10 2HB PHE 10 -1.709 3.261 1.122 75 HD1 PHE 10 2HD PHE 10 -1.076 5.915 1.696 76 HD2 PHE 10 1HD PHE 10 -3.244 4.194 -1.582 77 HE1 PHE 10 2HE PHE 10 -2.340 8.011 1.419 78 HE2 PHE 10 1HE PHE 10 -4.610 6.248 -1.772 79 HZ PHE 10 HZ PHE 10 -4.094 8.206 -0.332 80 H CYS 11 H CYS 11 0.086 1.180 1.634 81 HA CYS 11 HA CYS 11 1.407 2.425 3.935 82 HB2 CYS 11 2HB CYS 11 0.684 0.455 5.183 83 HB3 CYS 11 1HB CYS 11 -0.686 1.286 4.423 84 H LYS 12 H LYS 12 2.658 1.374 1.150 85 HA LYS 12 HA LYS 12 3.792 -0.632 0.346 86 HB2 LYS 12 2HB LYS 12 6.127 -0.161 1.074 87 HB3 LYS 12 1HB LYS 12 5.246 1.266 0.432 88 HG2 LYS 12 2HG LYS 12 5.038 2.202 2.679 89 HG3 LYS 12 1HG LYS 12 5.660 0.747 3.417 90 HD2 LYS 12 2HD LYS 12 7.363 2.232 1.421 91 HD3 LYS 12 1HD LYS 12 7.227 2.791 3.086 92 HE2 LYS 12 2HE LYS 12 8.111 0.730 3.950 93 HE3 LYS 12 1HE LYS 12 7.958 -0.074 2.381 94 HZ1 LYS 12 3HZ LYS 12 9.713 2.214 2.984 95 HZ2 LYS 12 1HZ LYS 12 10.189 0.610 2.811 96 HZ3 LYS 12 2HZ LYS 12 9.567 1.449 1.493 97 H ARG 13 H ARG 13 2.277 -1.496 2.716 98 HA ARG 13 HA ARG 13 4.100 -3.480 3.812 99 HB2 ARG 13 2HB ARG 13 1.881 -1.930 4.744 100 HB3 ARG 13 1HB ARG 13 1.333 -3.609 4.740 101 HG2 ARG 13 2HG ARG 13 4.078 -3.276 5.850 102 HG3 ARG 13 1HG ARG 13 2.849 -2.451 6.770 103 HD2 ARG 13 2HD ARG 13 2.316 -5.287 5.944 104 HD3 ARG 13 1HD ARG 13 3.456 -4.959 7.253 105 HE ARG 13 HE ARG 13 0.583 -4.535 7.245 106 HH11 ARG 13 2HH2 ARG 13 3.608 -3.745 8.944 107 HH12 ARG 13 1HH2 ARG 13 2.755 -3.391 10.471 108 HH21 ARG 13 2HH1 ARG 13 -0.443 -4.048 9.231 109 HH22 ARG 13 1HH1 ARG 13 0.553 -3.556 10.626 110 H GLU 14 H GLU 14 4.042 -5.509 3.606 111 HA GLU 14 HA GLU 14 2.716 -6.713 1.283 112 HB2 GLU 14 2HB GLU 14 4.867 -7.649 3.227 113 HB3 GLU 14 1HB GLU 14 4.215 -8.656 1.949 114 HG2 GLU 14 2HG GLU 14 5.011 -7.130 0.240 115 HG3 GLU 14 1HG GLU 14 5.484 -5.938 1.455 116 H PHE 15 H PHE 15 0.749 -7.466 1.486 117 HA PHE 15 HA PHE 15 -0.053 -8.885 3.988 118 HB2 PHE 15 1HB PHE 15 -1.721 -7.820 1.808 119 HB3 PHE 15 2HB PHE 15 -2.243 -8.427 3.231 120 HD1 PHE 15 2HD PHE 15 -1.933 -7.225 5.359 121 HD2 PHE 15 1HD PHE 15 -1.122 -5.491 1.510 122 HE1 PHE 15 2HE PHE 15 -2.173 -4.955 6.329 123 HE2 PHE 15 1HE PHE 15 -1.552 -3.238 2.449 124 HZ PHE 15 HZ PHE 15 -1.769 -2.960 4.900 125 H ARG 16 H ARG 16 -0.745 -10.895 4.023 126 HA ARG 16 HA ARG 16 -0.324 -12.600 1.708 127 HB2 ARG 16 2HB ARG 16 0.219 -12.903 4.364 128 HB3 ARG 16 1HB ARG 16 -1.400 -13.598 4.361 129 HG2 ARG 16 2HG ARG 16 -0.504 -14.997 2.295 130 HG3 ARG 16 1HG ARG 16 1.078 -14.580 2.937 131 HD2 ARG 16 2HD ARG 16 0.691 -16.529 4.056 132 HD3 ARG 16 1HD ARG 16 -0.004 -15.377 5.226 133 HE ARG 16 HE ARG 16 -1.907 -16.234 3.240 134 HH11 ARG 16 2HH2 ARG 16 -0.816 -16.780 6.553 135 HH12 ARG 16 1HH2 ARG 16 -2.093 -17.984 6.872 136 HH21 ARG 16 2HH1 ARG 16 -3.557 -17.713 3.706 137 HH22 ARG 16 1HH1 ARG 16 -3.602 -18.492 5.310 138 H SER 17 H SER 17 -2.328 -11.004 0.980 139 HA SER 17 HA SER 17 -4.617 -12.795 0.580 140 HB2 SER 17 2HB SER 17 -4.813 -10.416 2.384 141 HB3 SER 17 1HB SER 17 -6.172 -10.875 1.339 142 HG SER 17 HG SER 17 -4.819 -12.857 2.926 143 H ALA 18 H ALA 18 -6.359 -11.509 -0.666 144 HA ALA 18 HA ALA 18 -5.151 -9.538 -2.601 145 HB1 ALA 18 1HB ALA 18 -6.452 -10.537 -4.336 146 HB2 ALA 18 2HB ALA 18 -5.293 -11.692 -3.637 147 HB3 ALA 18 3HB ALA 18 -7.019 -11.799 -3.217 148 H GLN 19 H GLN 19 -8.434 -10.818 -1.796 149 HA GLN 19 HA GLN 19 -9.818 -8.459 -2.315 150 HB2 GLN 19 2HB GLN 19 -10.400 -10.875 -0.535 151 HB3 GLN 19 1HB GLN 19 -11.602 -9.617 -0.869 152 HG2 GLN 19 2HG GLN 19 -11.879 -10.310 -3.106 153 HG3 GLN 19 1HG GLN 19 -10.226 -10.822 -3.277 154 HE21 GLN 19 2HE2 GLN 19 -10.705 -12.707 -4.220 155 HE22 GLN 19 1HE2 GLN 19 -11.459 -14.062 -3.339 156 H ALA 20 H ALA 20 -8.649 -9.566 0.909 157 HA ALA 20 HA ALA 20 -9.335 -7.407 2.506 158 HB1 ALA 20 1HB ALA 20 -7.419 -7.959 3.822 159 HB2 ALA 20 2HB ALA 20 -8.280 -9.427 3.300 160 HB3 ALA 20 3HB ALA 20 -6.761 -8.955 2.502 161 H LEU 21 H LEU 21 -6.941 -7.347 -0.128 162 HA LEU 21 HA LEU 21 -5.606 -4.866 0.803 163 HB2 LEU 21 2HB LEU 21 -5.184 -6.744 -1.484 164 HB3 LEU 21 1HB LEU 21 -4.398 -5.142 -1.333 165 HG LEU 21 HG LEU 21 -3.539 -5.922 0.909 166 HD11 LEU 21 1HD1 LEU 21 -3.375 -8.338 1.285 167 HD12 LEU 21 2HD1 LEU 21 -5.066 -7.783 1.293 168 HD13 LEU 21 3HD1 LEU 21 -4.414 -8.630 -0.130 169 HD21 LEU 21 3HD2 LEU 21 -2.168 -5.818 -1.154 170 HD22 LEU 21 1HD2 LEU 21 -1.707 -7.226 -0.168 171 HD23 LEU 21 2HD2 LEU 21 -2.725 -7.445 -1.611 172 H GLY 22 H GLY 22 -7.545 -5.937 -2.137 173 HA2 GLY 22 2HA GLY 22 -7.876 -3.486 -3.338 174 HA3 GLY 22 1HA GLY 22 -9.128 -4.730 -3.278 175 H GLY 23 H GLY 23 -9.988 -4.866 -0.722 176 HA2 GLY 23 2HA GLY 23 -11.504 -2.524 -0.111 177 HA3 GLY 23 1HA GLY 23 -11.208 -3.853 0.962 178 H HIS 24 H HIS 24 -8.314 -3.641 1.218 179 HA HIS 24 HA HIS 24 -8.369 -1.766 3.328 180 HB2 HIS 24 2HB HIS 24 -7.166 -3.666 3.710 181 HB3 HIS 24 1HB HIS 24 -6.285 -3.547 2.155 182 HD1 HIS 24 1HD HIS 24 -5.712 -3.230 5.534 183 HD2 HIS 24 2HD HIS 24 -4.707 -0.877 2.250 184 HE1 HIS 24 1HE HIS 24 -3.678 -1.747 6.285 185 H MET 25 H MET 25 -6.814 -1.774 0.059 186 HA MET 25 HA MET 25 -5.560 0.750 0.086 187 HB2 MET 25 2HB MET 25 -5.754 -1.361 -1.672 188 HB3 MET 25 1HB MET 25 -6.773 -0.186 -2.461 189 HG2 MET 25 2HG MET 25 -4.085 0.607 -1.416 190 HG3 MET 25 1HG MET 25 -4.286 -0.254 -2.979 191 HE1 MET 25 3HE MET 25 -5.554 0.673 -4.997 192 HE2 MET 25 1HE MET 25 -4.969 2.291 -5.450 193 HE3 MET 25 2HE MET 25 -3.819 1.054 -4.888 194 H ASN 26 H ASN 26 -8.960 -0.119 -0.769 195 HA ASN 26 HA ASN 26 -9.784 2.523 -1.412 196 HB2 ASN 26 2HB ASN 26 -10.961 0.232 -1.889 197 HB3 ASN 26 1HB ASN 26 -11.547 0.316 -0.236 198 HD21 ASN 26 2HD2 ASN 26 -11.589 1.839 -3.419 199 HD22 ASN 26 1HD2 ASN 26 -13.087 2.771 -3.157 200 H VAL 27 H VAL 27 -9.769 0.870 1.802 201 HA VAL 27 HA VAL 27 -10.923 2.987 3.212 202 HB VAL 27 HB VAL 27 -10.501 0.593 3.843 203 HG11 VAL 27 1HG1 VAL 27 -8.851 0.298 5.620 204 HG12 VAL 27 2HG1 VAL 27 -8.060 0.579 4.051 205 HG13 VAL 27 3HG1 VAL 27 -8.149 1.891 5.251 206 HG21 VAL 27 3HG2 VAL 27 -11.955 2.108 4.927 207 HG22 VAL 27 1HG2 VAL 27 -10.998 1.218 6.135 208 HG23 VAL 27 2HG2 VAL 27 -10.593 2.906 5.747 209 H HIS 28 H HIS 28 -7.679 2.949 1.810 210 HA HIS 28 HA HIS 28 -6.352 4.698 3.446 211 HB2 HIS 28 2HB HIS 28 -6.216 4.269 0.492 212 HB3 HIS 28 1HB HIS 28 -5.105 5.340 1.402 213 HD1 HIS 28 1HD HIS 28 -5.099 3.329 3.866 214 HD2 HIS 28 2HD HIS 28 -4.126 2.476 -0.092 215 HE1 HIS 28 1HE HIS 28 -3.523 1.227 3.931 216 H ARG 29 H ARG 29 -5.952 7.030 3.257 217 HA ARG 29 HA ARG 29 -7.398 8.866 1.560 218 HB2 ARG 29 2HB ARG 29 -8.819 9.890 3.247 219 HB3 ARG 29 1HB ARG 29 -9.338 8.214 2.884 220 HG2 ARG 29 2HG ARG 29 -8.073 7.521 5.014 221 HG3 ARG 29 1HG ARG 29 -7.945 9.232 5.396 222 HD2 ARG 29 2HD ARG 29 -9.963 9.045 6.368 223 HD3 ARG 29 1HD ARG 29 -10.657 8.890 4.750 224 HE ARG 29 HE ARG 29 -10.891 6.634 5.050 225 HH11 ARG 29 2HH2 ARG 29 -8.358 7.527 7.323 226 HH12 ARG 29 1HH2 ARG 29 -8.619 6.081 8.334 227 HH21 ARG 29 2HH1 ARG 29 -11.162 4.774 6.321 228 HH22 ARG 29 1HH1 ARG 29 -10.155 4.565 7.779 229 H ARG 30 H ARG 30 -4.865 8.886 1.588 230 HA ARG 30 HA ARG 30 -4.250 11.272 3.202 231 HB2 ARG 30 2HB ARG 30 -3.447 8.793 4.089 232 HB3 ARG 30 1HB ARG 30 -2.086 9.215 3.034 233 HG2 ARG 30 2HG ARG 30 -1.728 11.305 4.245 234 HG3 ARG 30 1HG ARG 30 -3.184 11.039 5.216 235 HD2 ARG 30 2HD ARG 30 -2.209 9.028 6.184 236 HD3 ARG 30 1HD ARG 30 -0.747 9.241 5.167 237 HE ARG 30 HE ARG 30 -1.323 11.632 6.604 238 HH11 ARG 30 2HH2 ARG 30 -0.192 8.375 7.440 239 HH12 ARG 30 1HH2 ARG 30 0.830 8.983 8.769 240 HH21 ARG 30 2HH1 ARG 30 -0.002 12.355 8.280 241 HH22 ARG 30 1HH1 ARG 30 0.932 11.171 9.232 242 H ASP 31 H ASP 31 -4.059 12.751 1.772 243 HA ASP 31 HA ASP 31 -2.661 12.419 -0.763 244 HB2 ASP 31 2HB ASP 31 -4.499 14.261 0.230 245 HB3 ASP 31 1HB ASP 31 -3.031 15.173 0.148 246 H ARG 32 H ARG 32 -1.808 14.148 2.282 247 HA ARG 32 HA ARG 32 0.120 15.175 3.014 248 HB2 ARG 32 2HB ARG 32 1.261 12.633 1.782 249 HB3 ARG 32 1HB ARG 32 2.220 13.784 2.705 250 HG2 ARG 32 2HG ARG 32 0.631 13.449 4.664 251 HG3 ARG 32 1HG ARG 32 -0.191 12.214 3.745 252 HD2 ARG 32 2HD ARG 32 2.798 12.038 4.248 253 HD3 ARG 32 1HD ARG 32 1.623 11.449 5.400 254 HE ARG 32 HE ARG 32 0.900 10.342 2.976 255 HH11 ARG 32 2HH2 ARG 32 3.929 10.349 4.823 256 HH12 ARG 32 1HH2 ARG 32 4.279 8.647 4.417 257 HH21 ARG 32 2HH1 ARG 32 1.434 8.199 2.434 258 HH22 ARG 32 1HH1 ARG 32 2.918 7.474 3.110 259 H ALA 33 H ALA 33 2.015 16.348 2.707 260 HA ALA 33 HA ALA 33 2.155 17.410 -0.073 261 HB1 ALA 33 1HB ALA 33 3.021 19.429 0.949 262 HB2 ALA 33 2HB ALA 33 1.403 19.005 1.556 263 HB3 ALA 33 3HB ALA 33 2.839 18.697 2.561 264 H ARG 34 H ARG 34 3.376 15.158 -0.131 265 HA ARG 34 HA ARG 34 6.226 15.414 0.554 266 HB2 ARG 34 2HB ARG 34 4.349 13.269 0.002 267 HB3 ARG 34 1HB ARG 34 5.762 13.145 -1.067 268 HG2 ARG 34 2HG ARG 34 5.969 13.530 1.965 269 HG3 ARG 34 1HG ARG 34 6.057 11.961 1.174 270 HD2 ARG 34 2HD ARG 34 8.113 12.432 0.164 271 HD3 ARG 34 1HD ARG 34 7.888 14.187 0.278 272 HE ARG 34 HE ARG 34 7.891 13.052 2.869 273 HH11 ARG 34 2HH2 ARG 34 10.173 13.885 0.270 274 HH12 ARG 34 1HH2 ARG 34 11.540 14.032 1.407 275 HH21 ARG 34 2HH1 ARG 34 9.646 13.318 4.269 276 HH22 ARG 34 1HH1 ARG 34 11.250 13.722 3.601 277 H LEU 35 H LEU 35 4.365 15.833 -2.354 278 HA LEU 35 HA LEU 35 4.921 16.550 -4.471 279 HB2 LEU 35 2HB LEU 35 7.453 17.615 -3.310 280 HB3 LEU 35 1HB LEU 35 6.472 18.208 -4.691 281 HG LEU 35 HG LEU 35 5.532 18.337 -1.783 282 HD11 LEU 35 1HD1 LEU 35 6.152 20.673 -1.866 283 HD12 LEU 35 2HD1 LEU 35 7.579 19.629 -2.063 284 HD13 LEU 35 3HD1 LEU 35 6.873 20.447 -3.477 285 HD21 LEU 35 3HD2 LEU 35 3.735 18.367 -3.460 286 HD22 LEU 35 1HD2 LEU 35 3.933 19.931 -2.633 287 HD23 LEU 35 2HD2 LEU 35 4.548 19.716 -4.289 288 H ARG 36 H ARG 36 5.110 14.615 -5.512 289 HA ARG 36 HA ARG 36 6.062 12.706 -6.447 290 HB2 ARG 36 2HB ARG 36 7.622 13.311 -8.149 291 HB3 ARG 36 1HB ARG 36 6.434 14.650 -7.985 292 HG2 ARG 36 2HG ARG 36 8.158 15.981 -6.761 293 HG3 ARG 36 1HG ARG 36 9.314 14.683 -6.962 294 HD2 ARG 36 2HD ARG 36 9.815 16.174 -8.717 295 HD3 ARG 36 1HD ARG 36 8.869 14.939 -9.525 296 HE ARG 36 HE ARG 36 8.031 17.650 -8.841 297 HH11 ARG 36 2HH2 ARG 36 6.974 14.539 -10.176 298 HH12 ARG 36 1HH2 ARG 36 5.738 15.304 -11.209 299 HH21 ARG 36 2HH1 ARG 36 6.383 18.562 -10.101 300 HH22 ARG 36 1HH1 ARG 36 5.412 17.510 -11.165 301 H LEU 37 H LEU 37 6.603 12.476 -3.871 302 HA LEU 37 HA LEU 37 8.997 10.785 -4.038 303 HB2 LEU 37 2HB LEU 37 8.837 13.275 -2.412 304 HB3 LEU 37 1HB LEU 37 9.562 11.871 -1.648 305 HG LEU 37 HG LEU 37 10.406 12.546 -4.445 306 HD11 LEU 37 1HD1 LEU 37 12.084 14.110 -3.551 307 HD12 LEU 37 2HD1 LEU 37 10.432 14.708 -3.265 308 HD13 LEU 37 3HD1 LEU 37 11.356 13.974 -1.933 309 HD21 LEU 37 3HD2 LEU 37 11.230 10.504 -3.305 310 HD22 LEU 37 1HD2 LEU 37 12.548 11.671 -3.569 311 HD23 LEU 37 2HD2 LEU 37 11.822 11.500 -1.953 312 HN1 NH2 38 3HN NH2 38 6.745 8.605 -2.485 313 HN2 NH2 38 2HN NH2 38 8.029 8.871 -3.616 Start of MODEL 18 1 H1 ACE 0 2H1 ACE 0 9.819 -5.080 -8.621 2 H2 ACE 0 3H1 ACE 0 9.135 -5.578 -10.188 3 H3 ACE 0 1H1 ACE 0 8.849 -3.932 -9.575 4 H TRP 1 H TRP 1 7.821 -7.181 -9.667 5 HA TRP 1 HA TRP 1 6.011 -6.939 -7.340 6 HB2 TRP 1 2HB TRP 1 5.154 -6.073 -9.893 7 HB3 TRP 1 1HB TRP 1 4.414 -7.678 -9.595 8 HD1 TRP 1 HD TRP 1 5.015 -5.213 -6.811 9 HE1 TRP 1 1HE TRP 1 2.679 -4.518 -5.726 10 HE3 TRP 1 3HE TRP 1 2.008 -7.721 -9.928 11 HZ2 TRP 1 2HZ TRP 1 -0.042 -5.079 -6.314 12 HZ3 TRP 1 3HZ TRP 1 -0.301 -7.220 -10.067 13 HH2 TRP 1 HH TRP 1 -1.477 -5.992 -8.149 14 HA PRO 2 HA PRO 2 7.537 -11.211 -7.815 15 HB2 PRO 2 2HB PRO 2 7.768 -11.682 -5.177 16 HB3 PRO 2 1HB PRO 2 8.980 -10.712 -6.011 17 HG2 PRO 2 2HG PRO 2 6.590 -9.738 -4.363 18 HG3 PRO 2 1HG PRO 2 8.267 -9.217 -4.248 19 HD2 PRO 2 1HD PRO 2 6.410 -7.828 -5.821 20 HD3 PRO 2 2HD PRO 2 8.147 -7.970 -6.346 21 HA PRO 3 HA PRO 3 3.655 -13.213 -7.233 22 HB2 PRO 3 2HB PRO 3 4.378 -15.821 -6.781 23 HB3 PRO 3 1HB PRO 3 4.469 -15.057 -8.367 24 HG2 PRO 3 2HG PRO 3 6.703 -15.434 -6.316 25 HG3 PRO 3 1HG PRO 3 6.752 -15.750 -8.049 26 HD2 PRO 3 1HD PRO 3 7.675 -13.324 -6.982 27 HD3 PRO 3 2HD PRO 3 6.813 -13.351 -8.593 28 H ARG 4 H ARG 4 6.044 -14.211 -4.722 29 HA ARG 4 HA ARG 4 4.101 -14.692 -2.623 30 HB2 ARG 4 2HB ARG 4 6.255 -14.781 -1.216 31 HB3 ARG 4 1HB ARG 4 6.215 -15.941 -2.511 32 HG2 ARG 4 2HG ARG 4 7.793 -14.698 -3.820 33 HG3 ARG 4 1HG ARG 4 7.579 -13.249 -2.881 34 HD2 ARG 4 2HD ARG 4 8.590 -14.230 -0.982 35 HD3 ARG 4 1HD ARG 4 8.693 -15.820 -1.837 36 HE ARG 4 HE ARG 4 9.935 -13.335 -2.938 37 HH11 ARG 4 2HH2 ARG 4 10.525 -16.580 -1.657 38 HH12 ARG 4 1HH2 ARG 4 12.075 -16.743 -2.526 39 HH21 ARG 4 2HH1 ARG 4 11.939 -13.552 -3.977 40 HH22 ARG 4 1HH1 ARG 4 12.855 -15.073 -3.801 41 H SER 5 H SER 5 2.983 -13.288 -1.591 42 HA SER 5 HA SER 5 2.189 -11.258 -0.771 43 HB2 SER 5 2HB SER 5 5.094 -10.942 -0.084 44 HB3 SER 5 1HB SER 5 3.838 -9.785 0.350 45 HG SER 5 HG SER 5 4.420 -11.568 1.899 46 H TYR 6 H TYR 6 1.866 -9.108 -1.093 47 HA TYR 6 HA TYR 6 3.441 -7.788 -3.305 48 HB2 TYR 6 1HB TYR 6 0.499 -8.046 -3.212 49 HB3 TYR 6 2HB TYR 6 1.271 -6.943 -4.137 50 HD1 TYR 6 1HD TYR 6 2.676 -7.572 -6.027 51 HD2 TYR 6 2HD TYR 6 0.447 -10.471 -3.809 52 HE1 TYR 6 1HE TYR 6 2.635 -9.029 -8.014 53 HE2 TYR 6 2HE TYR 6 0.497 -11.992 -5.746 54 HH TYR 6 HH TYR 6 1.795 -12.136 -8.316 55 H THR 7 H THR 7 3.799 -5.757 -3.287 56 HA THR 7 HA THR 7 3.423 -4.173 -0.898 57 HB THR 7 HB THR 7 4.578 -3.627 -3.627 58 HG1 THR 7 1HG THR 7 5.547 -4.614 -1.097 59 HG21 THR 7 3HG2 THR 7 4.971 -2.046 -1.069 60 HG22 THR 7 1HG2 THR 7 5.851 -1.812 -2.598 61 HG23 THR 7 2HG2 THR 7 4.102 -1.494 -2.521 62 H CYS 8 H CYS 8 2.338 -2.193 -0.671 63 HA CYS 8 HA CYS 8 -0.121 -2.016 -2.245 64 HB2 CYS 8 2HB CYS 8 0.290 -2.012 0.475 65 HB3 CYS 8 1HB CYS 8 0.072 -0.292 0.097 66 H SER 9 H SER 9 3.003 -0.629 -2.024 67 HA SER 9 HA SER 9 4.094 1.223 -2.803 68 HB2 SER 9 2HB SER 9 3.461 2.612 -4.407 69 HB3 SER 9 1HB SER 9 2.602 1.163 -4.793 70 HG SER 9 HG SER 9 0.846 2.234 -4.723 71 H PHE 10 H PHE 10 0.879 2.494 -1.745 72 HA PHE 10 HA PHE 10 1.741 4.686 -0.277 73 HB2 PHE 10 1HB PHE 10 -0.561 2.931 -0.065 74 HB3 PHE 10 2HB PHE 10 -0.298 4.035 1.109 75 HD1 PHE 10 2HD PHE 10 -1.257 3.554 -2.345 76 HD2 PHE 10 1HD PHE 10 -0.804 6.306 0.917 77 HE1 PHE 10 2HE PHE 10 -2.776 5.150 -3.479 78 HE2 PHE 10 1HE PHE 10 -2.359 7.885 -0.196 79 HZ PHE 10 HZ PHE 10 -3.323 7.318 -2.409 80 H CYS 11 H CYS 11 1.596 1.241 1.089 81 HA CYS 11 HA CYS 11 2.852 2.531 3.420 82 HB2 CYS 11 2HB CYS 11 2.116 0.561 4.704 83 HB3 CYS 11 1HB CYS 11 0.764 1.491 4.031 84 H LYS 12 H LYS 12 4.136 1.548 0.704 85 HA LYS 12 HA LYS 12 5.207 -0.479 -0.166 86 HB2 LYS 12 2HB LYS 12 7.492 -0.029 0.350 87 HB3 LYS 12 1HB LYS 12 6.623 1.544 0.257 88 HG2 LYS 12 2HG LYS 12 7.107 0.259 2.913 89 HG3 LYS 12 1HG LYS 12 8.434 1.125 2.075 90 HD2 LYS 12 2HD LYS 12 7.333 3.200 2.241 91 HD3 LYS 12 1HD LYS 12 5.756 2.455 2.540 92 HE2 LYS 12 2HE LYS 12 6.614 1.629 4.773 93 HE3 LYS 12 1HE LYS 12 8.130 2.457 4.479 94 HZ1 LYS 12 3HZ LYS 12 5.487 3.718 4.639 95 HZ2 LYS 12 1HZ LYS 12 6.685 3.722 5.818 96 HZ3 LYS 12 2HZ LYS 12 6.941 4.513 4.357 97 H ARG 13 H ARG 13 3.624 -1.410 2.156 98 HA ARG 13 HA ARG 13 5.339 -3.502 3.205 99 HB2 ARG 13 2HB ARG 13 2.891 -2.051 4.000 100 HB3 ARG 13 1HB ARG 13 2.665 -3.776 4.162 101 HG2 ARG 13 2HG ARG 13 4.502 -3.971 5.713 102 HG3 ARG 13 1HG ARG 13 5.112 -2.384 5.329 103 HD2 ARG 13 2HD ARG 13 4.039 -2.252 7.399 104 HD3 ARG 13 1HD ARG 13 2.977 -1.422 6.218 105 HE ARG 13 HE ARG 13 2.473 -3.974 7.587 106 HH11 ARG 13 2HH2 ARG 13 1.254 -1.471 5.388 107 HH12 ARG 13 1HH2 ARG 13 -0.446 -1.944 5.653 108 HH21 ARG 13 2HH1 ARG 13 0.306 -4.585 7.837 109 HH22 ARG 13 1HH1 ARG 13 -0.966 -3.657 6.999 110 H GLU 14 H GLU 14 4.973 -5.596 3.206 111 HA GLU 14 HA GLU 14 3.846 -6.767 0.736 112 HB2 GLU 14 2HB GLU 14 5.807 -7.705 2.881 113 HB3 GLU 14 1HB GLU 14 5.147 -8.794 1.697 114 HG2 GLU 14 2HG GLU 14 6.447 -6.248 0.743 115 HG3 GLU 14 1HG GLU 14 7.429 -7.608 1.259 116 H PHE 15 H PHE 15 1.804 -7.259 0.782 117 HA PHE 15 HA PHE 15 0.612 -8.658 3.120 118 HB2 PHE 15 1HB PHE 15 -0.451 -7.264 0.771 119 HB3 PHE 15 2HB PHE 15 -1.373 -8.362 1.551 120 HD1 PHE 15 2HD PHE 15 0.445 -5.196 2.058 121 HD2 PHE 15 1HD PHE 15 -2.697 -7.832 3.338 122 HE1 PHE 15 2HE PHE 15 -0.184 -3.595 3.844 123 HE2 PHE 15 1HE PHE 15 -3.286 -6.258 5.161 124 HZ PHE 15 HZ PHE 15 -1.866 -4.263 5.546 125 H ARG 16 H ARG 16 0.035 -10.677 3.105 126 HA ARG 16 HA ARG 16 0.591 -12.371 0.783 127 HB2 ARG 16 2HB ARG 16 0.428 -14.205 2.531 128 HB3 ARG 16 1HB ARG 16 1.467 -12.945 3.138 129 HG2 ARG 16 2HG ARG 16 -0.380 -12.044 4.523 130 HG3 ARG 16 1HG ARG 16 -1.485 -13.216 3.861 131 HD2 ARG 16 2HD ARG 16 0.555 -14.838 4.738 132 HD3 ARG 16 1HD ARG 16 0.559 -13.523 5.927 133 HE ARG 16 HE ARG 16 -1.358 -15.573 5.649 134 HH11 ARG 16 2HH2 ARG 16 -1.366 -12.094 6.438 135 HH12 ARG 16 1HH2 ARG 16 -2.899 -12.239 7.339 136 HH21 ARG 16 2HH1 ARG 16 -3.271 -15.675 6.798 137 HH22 ARG 16 1HH1 ARG 16 -3.938 -14.194 7.535 138 H SER 17 H SER 17 -1.722 -10.631 0.532 139 HA SER 17 HA SER 17 -3.931 -12.585 0.195 140 HB2 SER 17 2HB SER 17 -5.485 -11.190 1.478 141 HB3 SER 17 1HB SER 17 -4.250 -11.915 2.503 142 HG SER 17 HG SER 17 -4.214 -9.858 3.166 143 H ALA 18 H ALA 18 -5.134 -12.207 -1.485 144 HA ALA 18 HA ALA 18 -4.632 -10.106 -3.381 145 HB1 ALA 18 1HB ALA 18 -6.414 -11.076 -4.608 146 HB2 ALA 18 2HB ALA 18 -5.258 -12.300 -4.031 147 HB3 ALA 18 3HB ALA 18 -6.834 -12.115 -3.225 148 H GLN 19 H GLN 19 -7.886 -10.724 -2.017 149 HA GLN 19 HA GLN 19 -8.866 -8.156 -2.429 150 HB2 GLN 19 2HB GLN 19 -10.150 -10.291 -2.003 151 HB3 GLN 19 1HB GLN 19 -9.716 -10.132 -0.272 152 HG2 GLN 19 2HG GLN 19 -11.950 -9.216 -0.435 153 HG3 GLN 19 1HG GLN 19 -10.932 -7.812 -0.390 154 HE21 GLN 19 2HE2 GLN 19 -13.579 -8.947 -1.672 155 HE22 GLN 19 1HE2 GLN 19 -13.557 -8.141 -3.264 156 H ALA 20 H ALA 20 -7.654 -9.479 0.731 157 HA ALA 20 HA ALA 20 -7.956 -7.091 2.153 158 HB1 ALA 20 1HB ALA 20 -6.560 -8.142 3.828 159 HB2 ALA 20 2HB ALA 20 -7.879 -9.175 3.228 160 HB3 ALA 20 3HB ALA 20 -6.209 -9.459 2.684 161 H LEU 21 H LEU 21 -5.398 -7.725 -0.228 162 HA LEU 21 HA LEU 21 -4.000 -5.294 0.628 163 HB2 LEU 21 2HB LEU 21 -2.952 -7.377 -0.376 164 HB3 LEU 21 1HB LEU 21 -3.681 -6.840 -1.926 165 HG LEU 21 HG LEU 21 -1.894 -5.037 -0.319 166 HD11 LEU 21 1HD1 LEU 21 -0.052 -5.976 -1.803 167 HD12 LEU 21 2HD1 LEU 21 -0.760 -7.254 -0.787 168 HD13 LEU 21 3HD1 LEU 21 -1.229 -7.116 -2.498 169 HD21 LEU 21 3HD2 LEU 21 -3.092 -3.983 -2.185 170 HD22 LEU 21 1HD2 LEU 21 -1.340 -4.053 -2.493 171 HD23 LEU 21 2HD2 LEU 21 -2.433 -5.201 -3.302 172 H GLY 22 H GLY 22 -5.887 -6.336 -2.387 173 HA2 GLY 22 2HA GLY 22 -5.960 -3.882 -3.699 174 HA3 GLY 22 1HA GLY 22 -7.239 -5.073 -3.773 175 H GLY 23 H GLY 23 -8.375 -5.115 -1.309 176 HA2 GLY 23 2HA GLY 23 -9.882 -2.709 -0.959 177 HA3 GLY 23 1HA GLY 23 -9.779 -4.049 0.150 178 H HIS 24 H HIS 24 -6.835 -3.900 0.705 179 HA HIS 24 HA HIS 24 -7.018 -1.968 2.745 180 HB2 HIS 24 2HB HIS 24 -5.771 -3.809 3.227 181 HB3 HIS 24 1HB HIS 24 -4.837 -3.706 1.701 182 HD1 HIS 24 1HD HIS 24 -4.295 -3.375 5.041 183 HD2 HIS 24 2HD HIS 24 -3.459 -0.877 1.818 184 HE1 HIS 24 1HE HIS 24 -2.367 -1.777 5.832 185 H MET 25 H MET 25 -5.353 -2.014 -0.452 186 HA MET 25 HA MET 25 -4.190 0.533 -0.507 187 HB2 MET 25 2HB MET 25 -4.075 -1.540 -2.137 188 HB3 MET 25 1HB MET 25 -5.440 -0.804 -2.923 189 HG2 MET 25 2HG MET 25 -4.218 1.059 -3.612 190 HG3 MET 25 1HG MET 25 -2.995 0.864 -2.363 191 HE1 MET 25 3HE MET 25 -1.395 1.372 -4.549 192 HE2 MET 25 1HE MET 25 -1.300 0.277 -5.950 193 HE3 MET 25 2HE MET 25 -2.774 1.232 -5.665 194 H ASN 26 H ASN 26 -7.543 -0.393 -1.525 195 HA ASN 26 HA ASN 26 -8.389 2.266 -2.054 196 HB2 ASN 26 2HB ASN 26 -9.508 -0.009 -2.763 197 HB3 ASN 26 1HB ASN 26 -10.185 -0.066 -1.163 198 HD21 ASN 26 2HD2 ASN 26 -12.250 -0.017 -1.958 199 HD22 ASN 26 1HD2 ASN 26 -12.965 1.483 -2.607 200 H VAL 27 H VAL 27 -8.375 0.549 1.104 201 HA VAL 27 HA VAL 27 -9.763 2.538 2.501 202 HB VAL 27 HB VAL 27 -9.088 0.194 3.144 203 HG11 VAL 27 1HG1 VAL 27 -7.497 0.110 4.994 204 HG12 VAL 27 2HG1 VAL 27 -6.678 0.476 3.457 205 HG13 VAL 27 3HG1 VAL 27 -6.976 1.774 4.637 206 HG21 VAL 27 3HG2 VAL 27 -10.756 1.547 4.157 207 HG22 VAL 27 1HG2 VAL 27 -9.753 0.784 5.413 208 HG23 VAL 27 2HG2 VAL 27 -9.525 2.504 5.015 209 H HIS 28 H HIS 28 -6.493 2.768 1.162 210 HA HIS 28 HA HIS 28 -5.368 4.636 2.834 211 HB2 HIS 28 2HB HIS 28 -5.060 4.211 -0.111 212 HB3 HIS 28 1HB HIS 28 -4.046 5.309 0.876 213 HD1 HIS 28 1HD HIS 28 -4.017 3.315 3.312 214 HD2 HIS 28 2HD HIS 28 -2.943 2.450 -0.615 215 HE1 HIS 28 1HE HIS 28 -2.380 1.264 3.432 216 H ARG 29 H ARG 29 -6.908 6.227 3.569 217 HA ARG 29 HA ARG 29 -6.723 8.784 2.170 218 HB2 ARG 29 2HB ARG 29 -9.147 7.175 1.776 219 HB3 ARG 29 1HB ARG 29 -9.402 8.818 2.443 220 HG2 ARG 29 2HG ARG 29 -8.406 9.839 0.550 221 HG3 ARG 29 1HG ARG 29 -7.757 8.287 -0.041 222 HD2 ARG 29 2HD ARG 29 -10.136 7.461 -0.319 223 HD3 ARG 29 1HD ARG 29 -10.719 9.059 0.147 224 HE ARG 29 HE ARG 29 -8.873 9.372 -1.942 225 HH11 ARG 29 2HH2 ARG 29 -11.776 7.405 -1.680 226 HH12 ARG 29 1HH2 ARG 29 -12.360 7.859 -3.304 227 HH21 ARG 29 2HH1 ARG 29 -9.600 9.872 -4.054 228 HH22 ARG 29 1HH1 ARG 29 -11.161 9.211 -4.610 229 H ARG 30 H ARG 30 -5.587 8.844 4.269 230 HA ARG 30 HA ARG 30 -6.845 10.755 5.963 231 HB2 ARG 30 2HB ARG 30 -7.295 7.979 6.820 232 HB3 ARG 30 1HB ARG 30 -6.473 9.002 8.009 233 HG2 ARG 30 2HG ARG 30 -8.338 10.294 8.353 234 HG3 ARG 30 1HG ARG 30 -8.754 10.332 6.639 235 HD2 ARG 30 2HD ARG 30 -10.394 8.815 7.063 236 HD3 ARG 30 1HD ARG 30 -9.171 7.631 7.487 237 HE ARG 30 HE ARG 30 -10.895 9.061 9.224 238 HH11 ARG 30 2HH2 ARG 30 -7.735 7.427 9.178 239 HH12 ARG 30 1HH2 ARG 30 -7.740 7.201 10.947 240 HH21 ARG 30 2HH1 ARG 30 -10.864 8.710 11.446 241 HH22 ARG 30 1HH1 ARG 30 -9.458 7.903 12.191 242 H ASP 31 H ASP 31 -5.414 11.804 7.173 243 HA ASP 31 HA ASP 31 -3.392 12.750 7.499 244 HB2 ASP 31 2HB ASP 31 -3.047 9.984 8.562 245 HB3 ASP 31 1HB ASP 31 -1.672 11.072 8.542 246 H ARG 32 H ARG 32 -3.786 11.485 4.724 247 HA ARG 32 HA ARG 32 -0.967 11.483 3.823 248 HB2 ARG 32 2HB ARG 32 -2.086 9.125 3.931 249 HB3 ARG 32 1HB ARG 32 -3.152 9.693 2.654 250 HG2 ARG 32 2HG ARG 32 -1.379 8.593 1.539 251 HG3 ARG 32 1HG ARG 32 -1.008 10.312 1.353 252 HD2 ARG 32 2HD ARG 32 0.252 9.728 3.744 253 HD3 ARG 32 1HD ARG 32 0.455 8.218 2.843 254 HE ARG 32 HE ARG 32 1.027 10.387 1.133 255 HH11 ARG 32 2HH2 ARG 32 2.486 8.274 3.540 256 HH12 ARG 32 1HH2 ARG 32 4.130 8.905 3.254 257 HH21 ARG 32 2HH1 ARG 32 3.160 11.089 0.699 258 HH22 ARG 32 1HH1 ARG 32 4.500 10.450 1.688 259 H ALA 33 H ALA 33 -0.751 13.238 2.692 260 HA ALA 33 HA ALA 33 -2.342 13.893 0.373 261 HB1 ALA 33 1HB ALA 33 -2.939 16.166 1.122 262 HB2 ALA 33 2HB ALA 33 -3.748 14.930 2.114 263 HB3 ALA 33 3HB ALA 33 -2.329 15.795 2.752 264 H ARG 34 H ARG 34 -1.379 15.820 -0.721 265 HA ARG 34 HA ARG 34 0.285 17.087 -1.613 266 HB2 ARG 34 2HB ARG 34 0.483 17.842 0.841 267 HB3 ARG 34 1HB ARG 34 1.889 16.723 0.915 268 HG2 ARG 34 2HG ARG 34 1.682 18.983 -1.069 269 HG3 ARG 34 1HG ARG 34 2.394 19.167 0.565 270 HD2 ARG 34 2HD ARG 34 3.649 16.899 -0.662 271 HD3 ARG 34 1HD ARG 34 3.661 18.197 -1.845 272 HE ARG 34 HE ARG 34 5.091 19.376 -0.560 273 HH11 ARG 34 2HH2 ARG 34 3.938 16.673 1.451 274 HH12 ARG 34 1HH2 ARG 34 5.162 16.990 2.711 275 HH21 ARG 34 2HH1 ARG 34 6.603 19.730 1.069 276 HH22 ARG 34 1HH1 ARG 34 6.622 18.665 2.500 277 H LEU 35 H LEU 35 1.668 14.323 0.095 278 HA LEU 35 HA LEU 35 2.984 12.553 -0.624 279 HB2 LEU 35 2HB LEU 35 2.741 13.584 -3.412 280 HB3 LEU 35 1HB LEU 35 3.224 11.957 -2.837 281 HG LEU 35 HG LEU 35 0.471 13.040 -2.182 282 HD11 LEU 35 1HD1 LEU 35 -0.363 12.034 -4.242 283 HD12 LEU 35 2HD1 LEU 35 0.761 13.369 -4.592 284 HD13 LEU 35 3HD1 LEU 35 1.302 11.682 -4.761 285 HD21 LEU 35 3HD2 LEU 35 1.257 10.983 -1.073 286 HD22 LEU 35 1HD2 LEU 35 -0.092 10.669 -2.191 287 HD23 LEU 35 2HD2 LEU 35 1.572 10.254 -2.665 288 H ARG 36 H ARG 36 4.792 13.158 0.527 289 HA ARG 36 HA ARG 36 6.718 15.038 -0.632 290 HB2 ARG 36 2HB ARG 36 6.222 14.977 1.879 291 HB3 ARG 36 1HB ARG 36 6.843 13.344 1.939 292 HG2 ARG 36 2HG ARG 36 8.745 15.180 0.656 293 HG3 ARG 36 1HG ARG 36 8.318 15.663 2.294 294 HD2 ARG 36 2HD ARG 36 9.144 13.647 3.236 295 HD3 ARG 36 1HD ARG 36 9.044 12.771 1.720 296 HE ARG 36 HE ARG 36 11.123 13.399 1.290 297 HH11 ARG 36 2HH2 ARG 36 9.967 15.878 3.568 298 HH12 ARG 36 1HH2 ARG 36 11.534 16.730 3.545 299 HH21 ARG 36 2HH1 ARG 36 13.070 14.510 1.315 300 HH22 ARG 36 1HH1 ARG 36 13.233 15.979 2.313 301 H LEU 37 H LEU 37 7.051 14.022 -2.564 302 HA LEU 37 HA LEU 37 8.233 12.822 -4.059 303 HB2 LEU 37 2HB LEU 37 10.081 13.562 -1.989 304 HB3 LEU 37 1HB LEU 37 10.618 12.204 -3.038 305 HG LEU 37 HG LEU 37 11.440 14.361 -3.946 306 HD11 LEU 37 1HD1 LEU 37 10.673 14.188 -6.168 307 HD12 LEU 37 2HD1 LEU 37 11.037 12.595 -5.463 308 HD13 LEU 37 3HD1 LEU 37 9.347 13.116 -5.658 309 HD21 LEU 37 3HD2 LEU 37 9.730 15.855 -3.012 310 HD22 LEU 37 1HD2 LEU 37 9.942 16.051 -4.768 311 HD23 LEU 37 2HD2 LEU 37 8.534 15.165 -4.136 312 HN1 NH2 38 3HN NH2 38 6.930 9.673 -2.717 313 HN2 NH2 38 2HN NH2 38 6.547 11.111 -3.603 Start of MODEL 19 1 H1 ACE 0 2H1 ACE 0 12.588 -5.983 -12.519 2 H2 ACE 0 3H1 ACE 0 11.710 -6.452 -13.993 3 H3 ACE 0 1H1 ACE 0 11.646 -4.770 -13.416 4 H TRP 1 H TRP 1 11.089 -8.079 -12.206 5 HA TRP 1 HA TRP 1 9.204 -7.329 -10.185 6 HB2 TRP 1 2HB TRP 1 7.939 -6.671 -12.304 7 HB3 TRP 1 1HB TRP 1 7.862 -8.428 -12.648 8 HD1 TRP 1 HD TRP 1 6.373 -9.856 -11.038 9 HE1 TRP 1 1HE TRP 1 4.394 -9.288 -9.338 10 HE3 TRP 1 3HE TRP 1 7.291 -4.968 -10.483 11 HZ2 TRP 1 2HZ TRP 1 3.486 -6.928 -8.049 12 HZ3 TRP 1 3HZ TRP 1 5.659 -3.512 -9.576 13 HH2 TRP 1 HH TRP 1 3.729 -4.440 -8.170 14 HA PRO 2 HA PRO 2 11.029 -11.608 -10.219 15 HB2 PRO 2 2HB PRO 2 12.361 -11.465 -7.892 16 HB3 PRO 2 1HB PRO 2 13.038 -10.724 -9.341 17 HG2 PRO 2 2HG PRO 2 11.470 -9.375 -7.086 18 HG3 PRO 2 1HG PRO 2 12.991 -8.858 -7.807 19 HD2 PRO 2 1HD PRO 2 10.516 -7.861 -8.684 20 HD3 PRO 2 2HD PRO 2 11.904 -8.084 -9.838 21 HA PRO 3 HA PRO 3 7.986 -13.292 -7.416 22 HB2 PRO 3 2HB PRO 3 9.099 -15.664 -6.619 23 HB3 PRO 3 1HB PRO 3 8.413 -15.414 -8.224 24 HG2 PRO 3 2HG PRO 3 11.343 -15.207 -7.365 25 HG3 PRO 3 1HG PRO 3 10.677 -16.056 -8.759 26 HD2 PRO 3 1HD PRO 3 11.684 -13.451 -8.996 27 HD3 PRO 3 2HD PRO 3 10.202 -13.947 -9.947 28 H ARG 4 H ARG 4 11.291 -12.909 -6.189 29 HA ARG 4 HA ARG 4 11.063 -13.109 -3.497 30 HB2 ARG 4 2HB ARG 4 12.508 -11.305 -5.440 31 HB3 ARG 4 1HB ARG 4 12.656 -10.962 -3.685 32 HG2 ARG 4 2HG ARG 4 13.320 -13.705 -4.802 33 HG3 ARG 4 1HG ARG 4 14.506 -12.410 -4.816 34 HD2 ARG 4 2HD ARG 4 14.072 -12.139 -2.312 35 HD3 ARG 4 1HD ARG 4 13.147 -13.647 -2.405 36 HE ARG 4 HE ARG 4 16.012 -13.307 -2.572 37 HH11 ARG 4 2HH2 ARG 4 13.357 -15.613 -3.035 38 HH12 ARG 4 1HH2 ARG 4 14.477 -16.988 -3.223 39 HH21 ARG 4 2HH1 ARG 4 17.382 -15.091 -2.754 40 HH22 ARG 4 1HH1 ARG 4 16.684 -16.702 -3.065 41 H SER 5 H SER 5 11.418 -10.980 -2.021 42 HA SER 5 HA SER 5 8.897 -9.724 -1.502 43 HB2 SER 5 2HB SER 5 10.275 -8.315 0.000 44 HB3 SER 5 1HB SER 5 10.489 -10.049 0.266 45 HG SER 5 HG SER 5 12.506 -8.735 0.169 46 H TYR 6 H TYR 6 8.264 -7.679 -1.638 47 HA TYR 6 HA TYR 6 9.433 -6.093 -3.945 48 HB2 TYR 6 1HB TYR 6 6.587 -6.334 -3.173 49 HB3 TYR 6 2HB TYR 6 7.174 -5.496 -4.446 50 HD1 TYR 6 1HD TYR 6 6.620 -8.859 -3.140 51 HD2 TYR 6 2HD TYR 6 7.582 -6.474 -6.584 52 HE1 TYR 6 1HE TYR 6 6.302 -10.825 -4.592 53 HE2 TYR 6 2HE TYR 6 7.193 -8.424 -8.042 54 HH TYR 6 HH TYR 6 7.053 -11.175 -7.781 55 H THR 7 H THR 7 9.516 -3.952 -3.853 56 HA THR 7 HA THR 7 9.383 -2.595 -1.240 57 HB THR 7 HB THR 7 10.638 -2.041 -3.904 58 HG1 THR 7 1HG THR 7 11.609 -2.596 -1.226 59 HG21 THR 7 3HG2 THR 7 10.843 -0.294 -1.437 60 HG22 THR 7 1HG2 THR 7 11.821 -0.151 -2.917 61 HG23 THR 7 2HG2 THR 7 10.068 0.148 -2.977 62 H CYS 8 H CYS 8 8.378 -0.524 -0.976 63 HA CYS 8 HA CYS 8 5.854 -0.357 -2.448 64 HB2 CYS 8 2HB CYS 8 6.357 -0.409 0.252 65 HB3 CYS 8 1HB CYS 8 6.124 1.319 -0.074 66 H SER 9 H SER 9 8.955 1.054 -2.249 67 HA SER 9 HA SER 9 10.053 2.891 -3.034 68 HB2 SER 9 2HB SER 9 9.433 4.309 -4.525 69 HB3 SER 9 1HB SER 9 8.545 2.808 -4.934 70 HG SER 9 HG SER 9 6.722 3.876 -4.795 71 H PHE 10 H PHE 10 6.873 4.016 -1.866 72 HA PHE 10 HA PHE 10 7.731 6.254 -0.538 73 HB2 PHE 10 1HB PHE 10 5.442 4.743 -0.938 74 HB3 PHE 10 2HB PHE 10 5.496 4.984 0.676 75 HD1 PHE 10 2HD PHE 10 5.804 7.496 1.483 76 HD2 PHE 10 1HD PHE 10 4.114 6.054 -2.186 77 HE1 PHE 10 2HE PHE 10 4.333 9.493 1.369 78 HE2 PHE 10 1HE PHE 10 2.616 8.018 -2.281 79 HZ PHE 10 HZ PHE 10 2.786 9.787 -0.532 80 H CYS 11 H CYS 11 7.254 2.917 1.089 81 HA CYS 11 HA CYS 11 8.690 4.171 3.316 82 HB2 CYS 11 2HB CYS 11 7.952 2.277 4.646 83 HB3 CYS 11 1HB CYS 11 6.572 3.093 3.886 84 H LYS 12 H LYS 12 9.906 3.203 0.582 85 HA LYS 12 HA LYS 12 10.928 1.242 -0.381 86 HB2 LYS 12 2HB LYS 12 13.230 1.644 0.082 87 HB3 LYS 12 1HB LYS 12 12.392 3.229 0.202 88 HG2 LYS 12 2HG LYS 12 12.549 3.164 2.628 89 HG3 LYS 12 1HG LYS 12 13.238 1.536 2.584 90 HD2 LYS 12 2HD LYS 12 15.021 2.808 0.946 91 HD3 LYS 12 1HD LYS 12 14.546 4.163 1.951 92 HE2 LYS 12 2HE LYS 12 15.091 1.670 3.427 93 HE3 LYS 12 1HE LYS 12 16.482 2.395 2.560 94 HZ1 LYS 12 3HZ LYS 12 14.780 3.739 4.546 95 HZ2 LYS 12 1HZ LYS 12 16.332 3.146 4.802 96 HZ3 LYS 12 2HZ LYS 12 16.085 4.420 3.733 97 H ARG 13 H ARG 13 9.471 0.277 2.115 98 HA ARG 13 HA ARG 13 11.146 -1.779 3.127 99 HB2 ARG 13 2HB ARG 13 9.058 -0.479 4.100 100 HB3 ARG 13 1HB ARG 13 8.134 -1.781 3.287 101 HG2 ARG 13 2HG ARG 13 8.395 -2.911 5.240 102 HG3 ARG 13 1HG ARG 13 10.050 -3.197 4.701 103 HD2 ARG 13 2HD ARG 13 10.725 -2.112 6.568 104 HD3 ARG 13 1HD ARG 13 10.136 -0.618 5.835 105 HE ARG 13 HE ARG 13 8.342 -0.641 7.234 106 HH11 ARG 13 2HH2 ARG 13 9.948 -3.791 7.550 107 HH12 ARG 13 1HH2 ARG 13 8.887 -4.295 8.892 108 HH21 ARG 13 2HH1 ARG 13 7.037 -1.328 8.978 109 HH22 ARG 13 1HH1 ARG 13 7.300 -2.951 9.672 110 H GLU 14 H GLU 14 10.841 -3.993 3.009 111 HA GLU 14 HA GLU 14 9.992 -4.972 0.333 112 HB2 GLU 14 2HB GLU 14 12.192 -5.828 2.258 113 HB3 GLU 14 1HB GLU 14 11.674 -6.822 0.903 114 HG2 GLU 14 2HG GLU 14 12.444 -5.271 -0.695 115 HG3 GLU 14 1HG GLU 14 12.468 -3.935 0.465 116 H PHE 15 H PHE 15 8.178 -5.985 0.365 117 HA PHE 15 HA PHE 15 7.367 -7.631 2.723 118 HB2 PHE 15 1HB PHE 15 5.646 -6.344 0.710 119 HB3 PHE 15 2HB PHE 15 5.178 -7.047 2.108 120 HD1 PHE 15 2HD PHE 15 6.744 -4.094 0.666 121 HD2 PHE 15 1HD PHE 15 4.948 -5.873 4.144 122 HE1 PHE 15 2HE PHE 15 6.469 -1.854 1.670 123 HE2 PHE 15 1HE PHE 15 4.700 -3.625 5.160 124 HZ PHE 15 HZ PHE 15 5.420 -1.608 3.901 125 H ARG 16 H ARG 16 6.112 -9.445 2.377 126 HA ARG 16 HA ARG 16 6.694 -10.929 -0.109 127 HB2 ARG 16 2HB ARG 16 6.524 -12.948 1.575 128 HB3 ARG 16 1HB ARG 16 7.858 -11.887 1.895 129 HG2 ARG 16 2HG ARG 16 6.329 -10.701 3.630 130 HG3 ARG 16 1HG ARG 16 5.235 -12.026 3.426 131 HD2 ARG 16 2HD ARG 16 8.118 -12.656 4.048 132 HD3 ARG 16 1HD ARG 16 7.058 -12.100 5.304 133 HE ARG 16 HE ARG 16 7.091 -14.631 4.044 134 HH11 ARG 16 2HH2 ARG 16 4.717 -12.410 5.492 135 HH12 ARG 16 1HH2 ARG 16 3.753 -13.756 6.158 136 HH21 ARG 16 2HH1 ARG 16 5.820 -16.284 4.910 137 HH22 ARG 16 1HH1 ARG 16 4.354 -15.868 5.837 138 H SER 17 H SER 17 4.681 -9.571 -0.789 139 HA SER 17 HA SER 17 2.369 -11.356 -0.953 140 HB2 SER 17 2HB SER 17 2.134 -8.855 0.739 141 HB3 SER 17 1HB SER 17 0.772 -9.710 0.019 142 HG SER 17 HG SER 17 2.595 -11.335 1.437 143 H ALA 18 H ALA 18 0.752 -10.625 -2.418 144 HA ALA 18 HA ALA 18 1.521 -8.271 -4.042 145 HB1 ALA 18 1HB ALA 18 0.405 -9.486 -5.886 146 HB2 ALA 18 2HB ALA 18 1.755 -10.402 -5.174 147 HB3 ALA 18 3HB ALA 18 0.076 -10.836 -4.773 148 H GLN 19 H GLN 19 -0.358 -8.367 -1.631 149 HA GLN 19 HA GLN 19 -2.698 -6.971 -2.809 150 HB2 GLN 19 2HB GLN 19 -4.187 -8.180 -1.225 151 HB3 GLN 19 1HB GLN 19 -3.561 -9.194 -2.564 152 HG2 GLN 19 2HG GLN 19 -1.970 -10.293 -0.999 153 HG3 GLN 19 1HG GLN 19 -2.458 -9.250 0.301 154 HE21 GLN 19 2HE2 GLN 19 -2.465 -12.160 -0.073 155 HE22 GLN 19 1HE2 GLN 19 -4.139 -12.657 0.294 156 H ALA 20 H ALA 20 -1.612 -7.928 0.471 157 HA ALA 20 HA ALA 20 -2.029 -5.712 1.922 158 HB1 ALA 20 1HB ALA 20 -0.074 -6.292 3.209 159 HB2 ALA 20 2HB ALA 20 -0.981 -7.749 2.739 160 HB3 ALA 20 3HB ALA 20 0.522 -7.323 1.886 161 H LEU 21 H LEU 21 0.649 -5.953 -0.465 162 HA LEU 21 HA LEU 21 1.840 -3.465 0.129 163 HB2 LEU 21 2HB LEU 21 2.028 -5.294 -2.277 164 HB3 LEU 21 1HB LEU 21 2.859 -3.760 -2.217 165 HG LEU 21 HG LEU 21 3.768 -4.580 0.067 166 HD11 LEU 21 1HD1 LEU 21 3.983 -6.997 0.254 167 HD12 LEU 21 2HD1 LEU 21 2.288 -6.469 0.363 168 HD13 LEU 21 3HD1 LEU 21 2.895 -7.207 -1.138 169 HD21 LEU 21 3HD2 LEU 21 5.076 -4.258 -2.010 170 HD22 LEU 21 1HD2 LEU 21 5.599 -5.725 -1.147 171 HD23 LEU 21 2HD2 LEU 21 4.559 -5.861 -2.585 172 H GLY 22 H GLY 22 -0.426 -4.330 -2.657 173 HA2 GLY 22 2HA GLY 22 -0.609 -1.794 -3.808 174 HA3 GLY 22 1HA GLY 22 -1.873 -3.020 -3.823 175 H GLY 23 H GLY 23 -2.739 -3.271 -1.261 176 HA2 GLY 23 2HA GLY 23 -4.291 -0.982 -0.607 177 HA3 GLY 23 1HA GLY 23 -3.956 -2.318 0.453 178 H HIS 24 H HIS 24 -1.113 -2.074 0.771 179 HA HIS 24 HA HIS 24 -1.134 -0.126 2.809 180 HB2 HIS 24 2HB HIS 24 0.067 -2.014 3.237 181 HB3 HIS 24 1HB HIS 24 0.936 -1.942 1.672 182 HD1 HIS 24 1HD HIS 24 1.431 -1.403 5.078 183 HD2 HIS 24 2HD HIS 24 2.617 0.610 1.633 184 HE1 HIS 24 1HE HIS 24 3.495 0.071 5.761 185 H MET 25 H MET 25 0.408 -0.240 -0.465 186 HA MET 25 HA MET 25 1.651 2.289 -0.514 187 HB2 MET 25 2HB MET 25 1.585 0.139 -2.174 188 HB3 MET 25 1HB MET 25 0.455 1.162 -3.014 189 HG2 MET 25 2HG MET 25 3.108 2.207 -2.093 190 HG3 MET 25 1HG MET 25 2.890 1.297 -3.626 191 HE1 MET 25 3HE MET 25 0.794 2.109 -5.282 192 HE2 MET 25 1HE MET 25 1.312 3.639 -6.029 193 HE3 MET 25 2HE MET 25 2.495 2.337 -5.755 194 H ASN 26 H ASN 26 -1.733 1.373 -1.413 195 HA ASN 26 HA ASN 26 -2.562 4.006 -2.099 196 HB2 ASN 26 2HB ASN 26 -3.722 1.738 -2.620 197 HB3 ASN 26 1HB ASN 26 -4.323 1.775 -0.970 198 HD21 ASN 26 2HD2 ASN 26 -4.203 3.616 -4.020 199 HD22 ASN 26 1HD2 ASN 26 -5.772 4.433 -3.787 200 H VAL 27 H VAL 27 -2.652 2.425 1.158 201 HA VAL 27 HA VAL 27 -3.842 4.584 2.456 202 HB VAL 27 HB VAL 27 -3.452 2.268 3.244 203 HG11 VAL 27 1HG1 VAL 27 -1.745 2.012 4.974 204 HG12 VAL 27 2HG1 VAL 27 -1.006 2.185 3.364 205 HG13 VAL 27 3HG1 VAL 27 -1.009 3.560 4.495 206 HG21 VAL 27 3HG2 VAL 27 -4.818 3.888 4.292 207 HG22 VAL 27 1HG2 VAL 27 -3.852 3.027 5.514 208 HG23 VAL 27 2HG2 VAL 27 -3.403 4.678 5.026 209 H HIS 28 H HIS 28 -0.535 4.491 1.139 210 HA HIS 28 HA HIS 28 0.763 6.282 2.739 211 HB2 HIS 28 2HB HIS 28 0.918 5.793 -0.203 212 HB3 HIS 28 1HB HIS 28 2.008 6.907 0.680 213 HD1 HIS 28 1HD HIS 28 2.023 4.949 3.195 214 HD2 HIS 28 2HD HIS 28 3.064 4.039 -0.732 215 HE1 HIS 28 1HE HIS 28 3.641 2.884 3.323 216 H ARG 29 H ARG 29 0.801 8.521 2.994 217 HA ARG 29 HA ARG 29 -0.251 10.587 3.245 218 HB2 ARG 29 2HB ARG 29 -0.096 11.939 1.339 219 HB3 ARG 29 1HB ARG 29 1.231 10.737 1.182 220 HG2 ARG 29 2HG ARG 29 0.025 9.572 -0.593 221 HG3 ARG 29 1HG ARG 29 -1.418 10.510 -0.332 222 HD2 ARG 29 2HD ARG 29 -0.664 11.804 -1.998 223 HD3 ARG 29 1HD ARG 29 0.468 12.484 -0.839 224 HE ARG 29 HE ARG 29 1.366 10.035 -2.085 225 HH11 ARG 29 2HH2 ARG 29 1.148 13.543 -2.537 226 HH12 ARG 29 1HH2 ARG 29 2.540 13.583 -3.653 227 HH21 ARG 29 2HH1 ARG 29 3.211 10.151 -3.451 228 HH22 ARG 29 1HH1 ARG 29 3.669 11.726 -4.153 229 H ARG 30 H ARG 30 -2.173 8.272 3.123 230 HA ARG 30 HA ARG 30 -4.587 9.824 2.337 231 HB2 ARG 30 2HB ARG 30 -3.567 7.442 1.235 232 HB3 ARG 30 1HB ARG 30 -4.915 6.964 2.311 233 HG2 ARG 30 2HG ARG 30 -6.211 8.984 1.159 234 HG3 ARG 30 1HG ARG 30 -5.001 8.868 -0.091 235 HD2 ARG 30 2HD ARG 30 -5.573 6.592 -0.528 236 HD3 ARG 30 1HD ARG 30 -6.752 6.617 0.837 237 HE ARG 30 HE ARG 30 -7.106 8.805 -1.009 238 HH11 ARG 30 2HH2 ARG 30 -8.036 5.396 -0.637 239 HH12 ARG 30 1HH2 ARG 30 -9.480 5.593 -1.665 240 HH21 ARG 30 2HH1 ARG 30 -8.927 8.997 -2.320 241 HH22 ARG 30 1HH1 ARG 30 -9.970 7.576 -2.592 242 H ASP 31 H ASP 31 -6.274 9.785 3.501 243 HA ASP 31 HA ASP 31 -6.865 8.275 5.814 244 HB2 ASP 31 2HB ASP 31 -5.100 10.640 6.232 245 HB3 ASP 31 1HB ASP 31 -6.530 10.575 7.258 246 H ARG 32 H ARG 32 -8.719 9.166 6.915 247 HA ARG 32 HA ARG 32 -10.897 9.995 6.981 248 HB2 ARG 32 2HB ARG 32 -9.923 12.329 5.310 249 HB3 ARG 32 1HB ARG 32 -11.354 12.243 6.307 250 HG2 ARG 32 2HG ARG 32 -9.747 11.912 8.332 251 HG3 ARG 32 1HG ARG 32 -8.464 12.367 7.261 252 HD2 ARG 32 2HD ARG 32 -10.884 14.104 7.884 253 HD3 ARG 32 1HD ARG 32 -9.286 14.294 8.532 254 HE ARG 32 HE ARG 32 -8.759 14.463 5.942 255 HH11 ARG 32 2HH2 ARG 32 -11.586 15.770 7.630 256 HH12 ARG 32 1HH2 ARG 32 -11.600 17.262 6.651 257 HH21 ARG 32 2HH1 ARG 32 -8.840 16.380 4.689 258 HH22 ARG 32 1HH1 ARG 32 -10.099 17.594 5.041 259 H ALA 33 H ALA 33 -12.437 8.978 6.232 260 HA ALA 33 HA ALA 33 -12.592 8.504 3.293 261 HB1 ALA 33 1HB ALA 33 -13.737 6.414 3.881 262 HB2 ALA 33 2HB ALA 33 -12.093 6.463 4.560 263 HB3 ALA 33 3HB ALA 33 -13.498 6.763 5.610 264 H ARG 34 H ARG 34 -14.485 8.923 2.293 265 HA ARG 34 HA ARG 34 -16.468 10.566 3.596 266 HB2 ARG 34 2HB ARG 34 -15.714 10.804 1.217 267 HB3 ARG 34 1HB ARG 34 -16.522 9.246 0.858 268 HG2 ARG 34 2HG ARG 34 -17.972 11.141 0.174 269 HG3 ARG 34 1HG ARG 34 -18.719 10.282 1.505 270 HD2 ARG 34 2HD ARG 34 -17.869 11.988 3.090 271 HD3 ARG 34 1HD ARG 34 -17.129 12.859 1.740 272 HE ARG 34 HE ARG 34 -19.877 12.358 1.204 273 HH11 ARG 34 2HH2 ARG 34 -18.114 14.183 3.655 274 HH12 ARG 34 1HH2 ARG 34 -19.263 15.547 3.604 275 HH21 ARG 34 2HH1 ARG 34 -21.349 14.093 1.199 276 HH22 ARG 34 1HH1 ARG 34 -21.041 15.494 2.259 277 H LEU 35 H LEU 35 -16.730 7.245 2.291 278 HA LEU 35 HA LEU 35 -18.556 5.866 2.198 279 HB2 LEU 35 2HB LEU 35 -18.856 4.784 4.301 280 HB3 LEU 35 1HB LEU 35 -17.148 5.052 3.816 281 HG LEU 35 HG LEU 35 -17.819 7.229 5.478 282 HD11 LEU 35 1HD1 LEU 35 -18.590 6.184 7.532 283 HD12 LEU 35 2HD1 LEU 35 -19.810 6.067 6.242 284 HD13 LEU 35 3HD1 LEU 35 -18.831 4.645 6.672 285 HD21 LEU 35 3HD2 LEU 35 -15.636 6.081 5.299 286 HD22 LEU 35 1HD2 LEU 35 -16.186 6.176 6.989 287 HD23 LEU 35 2HD2 LEU 35 -16.329 4.646 6.091 288 H ARG 36 H ARG 36 -19.907 7.925 1.449 289 HA ARG 36 HA ARG 36 -21.680 9.292 3.041 290 HB2 ARG 36 2HB ARG 36 -21.178 9.587 0.510 291 HB3 ARG 36 1HB ARG 36 -22.336 8.298 0.216 292 HG2 ARG 36 2HG ARG 36 -24.096 9.682 1.437 293 HG3 ARG 36 1HG ARG 36 -22.941 10.977 1.566 294 HD2 ARG 36 2HD ARG 36 -22.757 11.125 -0.831 295 HD3 ARG 36 1HD ARG 36 -23.884 9.736 -1.003 296 HE ARG 36 HE ARG 36 -25.428 11.207 0.451 297 HH11 ARG 36 2HH2 ARG 36 -23.233 12.703 -1.921 298 HH12 ARG 36 1HH2 ARG 36 -24.289 14.129 -2.104 299 HH21 ARG 36 2HH1 ARG 36 -26.731 13.009 0.144 300 HH22 ARG 36 1HH1 ARG 36 -26.204 14.296 -0.973 301 H LEU 37 H LEU 37 -22.446 6.143 1.534 302 HA LEU 37 HA LEU 37 -23.989 5.228 3.793 303 HB2 LEU 37 2HB LEU 37 -25.574 6.881 2.749 304 HB3 LEU 37 1HB LEU 37 -25.620 5.783 1.333 305 HG LEU 37 HG LEU 37 -26.371 3.955 2.902 306 HD11 LEU 37 1HD1 LEU 37 -27.309 4.569 5.064 307 HD12 LEU 37 2HD1 LEU 37 -25.554 4.858 5.001 308 HD13 LEU 37 3HD1 LEU 37 -26.686 6.225 4.874 309 HD21 LEU 37 3HD2 LEU 37 -27.946 5.224 1.468 310 HD22 LEU 37 1HD2 LEU 37 -28.694 4.811 3.029 311 HD23 LEU 37 2HD2 LEU 37 -28.101 6.464 2.735 312 HN1 NH2 38 3HN NH2 38 -21.828 4.164 1.524 313 HN2 NH2 38 2HN NH2 38 -22.893 5.352 0.848 Start of MODEL 20 1 H1 ACE 0 2H1 ACE 0 15.509 -4.314 -6.855 2 H2 ACE 0 3H1 ACE 0 14.441 -3.152 -7.676 3 H3 ACE 0 1H1 ACE 0 14.734 -3.009 -5.927 4 H TRP 1 H TRP 1 13.899 -5.673 -8.143 5 HA TRP 1 HA TRP 1 11.565 -6.283 -6.347 6 HB2 TRP 1 2HB TRP 1 10.383 -7.095 -8.256 7 HB3 TRP 1 1HB TRP 1 10.933 -5.425 -8.601 8 HD1 TRP 1 HD TRP 1 13.276 -5.398 -10.089 9 HE1 TRP 1 1HE TRP 1 13.989 -6.906 -12.173 10 HE3 TRP 1 3HE TRP 1 10.331 -9.340 -9.161 11 HZ2 TRP 1 2HZ TRP 1 13.231 -9.466 -13.139 12 HZ3 TRP 1 3HZ TRP 1 9.880 -10.948 -10.835 13 HH2 TRP 1 HH TRP 1 11.444 -11.190 -12.852 14 HA PRO 2 HA PRO 2 14.365 -9.848 -5.778 15 HB2 PRO 2 2HB PRO 2 13.700 -10.296 -3.221 16 HB3 PRO 2 1HB PRO 2 14.763 -8.952 -3.632 17 HG2 PRO 2 2HG PRO 2 11.748 -8.880 -3.107 18 HG3 PRO 2 1HG PRO 2 12.991 -7.843 -2.416 19 HD2 PRO 2 1HD PRO 2 11.550 -7.086 -4.700 20 HD3 PRO 2 2HD PRO 2 13.304 -6.626 -4.514 21 HA PRO 3 HA PRO 3 11.412 -13.125 -6.509 22 HB2 PRO 3 2HB PRO 3 12.662 -15.256 -5.378 23 HB3 PRO 3 1HB PRO 3 13.189 -14.565 -6.913 24 HG2 PRO 3 2HG PRO 3 14.319 -14.047 -4.118 25 HG3 PRO 3 1HG PRO 3 15.204 -14.406 -5.597 26 HD2 PRO 3 1HD PRO 3 14.818 -11.760 -4.760 27 HD3 PRO 3 2HD PRO 3 14.729 -12.166 -6.542 28 H ARG 4 H ARG 4 9.790 -14.239 -5.563 29 HA ARG 4 HA ARG 4 7.967 -14.245 -4.107 30 HB2 ARG 4 2HB ARG 4 10.209 -15.419 -2.399 31 HB3 ARG 4 1HB ARG 4 8.502 -15.526 -2.014 32 HG2 ARG 4 2HG ARG 4 8.297 -16.558 -4.439 33 HG3 ARG 4 1HG ARG 4 10.024 -16.858 -4.238 34 HD2 ARG 4 2HD ARG 4 9.529 -18.054 -2.069 35 HD3 ARG 4 1HD ARG 4 7.816 -17.807 -2.343 36 HE ARG 4 HE ARG 4 9.408 -19.818 -3.398 37 HH11 ARG 4 2HH2 ARG 4 6.686 -17.795 -4.496 38 HH12 ARG 4 1HH2 ARG 4 6.224 -18.983 -5.744 39 HH21 ARG 4 2HH1 ARG 4 8.758 -21.267 -4.973 40 HH22 ARG 4 1HH1 ARG 4 7.353 -20.879 -6.001 41 H SER 5 H SER 5 8.881 -11.646 -4.293 42 HA SER 5 HA SER 5 7.423 -10.522 -2.053 43 HB2 SER 5 2HB SER 5 10.151 -10.943 -1.629 44 HB3 SER 5 1HB SER 5 9.937 -9.203 -2.049 45 HG SER 5 HG SER 5 8.589 -10.766 -0.019 46 H TYR 6 H TYR 6 6.736 -8.610 -2.373 47 HA TYR 6 HA TYR 6 7.817 -6.925 -4.648 48 HB2 TYR 6 1HB TYR 6 5.024 -7.719 -4.200 49 HB3 TYR 6 2HB TYR 6 5.388 -6.311 -4.942 50 HD1 TYR 6 2HD TYR 6 6.928 -6.322 -6.988 51 HD2 TYR 6 1HD TYR 6 5.052 -9.826 -5.364 52 HE1 TYR 6 2HE TYR 6 7.266 -7.476 -9.133 53 HE2 TYR 6 1HE TYR 6 5.316 -10.974 -7.541 54 HH TYR 6 HH TYR 6 6.902 -10.719 -9.812 55 H THR 7 H THR 7 8.002 -4.954 -4.538 56 HA THR 7 HA THR 7 7.989 -3.674 -1.931 57 HB THR 7 HB THR 7 8.795 -2.479 -4.653 58 HG1 THR 7 1HG THR 7 10.261 -4.362 -3.042 59 HG21 THR 7 3HG2 THR 7 9.955 -2.169 -1.873 60 HG22 THR 7 1HG2 THR 7 10.500 -1.347 -3.354 61 HG23 THR 7 2HG2 THR 7 8.886 -1.003 -2.687 62 H CYS 8 H CYS 8 6.874 -1.499 -1.587 63 HA CYS 8 HA CYS 8 4.442 -1.365 -3.208 64 HB2 CYS 8 2HB CYS 8 4.782 -1.366 -0.483 65 HB3 CYS 8 1HB CYS 8 4.572 0.357 -0.854 66 H SER 9 H SER 9 7.537 -0.008 -3.058 67 HA SER 9 HA SER 9 8.641 1.858 -3.791 68 HB2 SER 9 2HB SER 9 8.045 3.273 -5.266 69 HB3 SER 9 1HB SER 9 7.147 1.780 -5.687 70 HG SER 9 HG SER 9 5.335 2.862 -5.562 71 H PHE 10 H PHE 10 5.454 3.129 -2.654 72 HA PHE 10 HA PHE 10 6.374 5.302 -1.181 73 HB2 PHE 10 1HB PHE 10 4.031 3.601 -1.043 74 HB3 PHE 10 2HB PHE 10 4.306 4.623 0.201 75 HD1 PHE 10 2HD PHE 10 3.838 4.597 -3.454 76 HD2 PHE 10 1HD PHE 10 3.389 6.686 0.268 77 HE1 PHE 10 2HE PHE 10 2.422 6.297 -4.573 78 HE2 PHE 10 1HE PHE 10 1.927 8.354 -0.837 79 HZ PHE 10 HZ PHE 10 1.464 8.174 -3.265 80 H CYS 11 H CYS 11 6.175 1.847 0.114 81 HA CYS 11 HA CYS 11 7.431 3.041 2.494 82 HB2 CYS 11 2HB CYS 11 6.671 1.050 3.709 83 HB3 CYS 11 1HB CYS 11 5.325 1.990 3.035 84 H LYS 12 H LYS 12 8.706 2.083 -0.284 85 HA LYS 12 HA LYS 12 9.789 0.034 -1.128 86 HB2 LYS 12 2HB LYS 12 12.112 0.417 -0.342 87 HB3 LYS 12 1HB LYS 12 11.293 1.902 -0.928 88 HG2 LYS 12 2HG LYS 12 10.985 2.679 1.322 89 HG3 LYS 12 1HG LYS 12 11.635 1.144 1.982 90 HD2 LYS 12 2HD LYS 12 13.397 2.832 0.201 91 HD3 LYS 12 1HD LYS 12 13.172 3.311 1.873 92 HE2 LYS 12 2HE LYS 12 13.893 1.020 2.590 93 HE3 LYS 12 1HE LYS 12 14.217 0.632 0.895 94 HZ1 LYS 12 3HZ LYS 12 15.437 2.834 2.425 95 HZ2 LYS 12 1HZ LYS 12 16.168 1.375 2.021 96 HZ3 LYS 12 2HZ LYS 12 15.745 2.466 0.813 97 H ARG 13 H ARG 13 8.154 -0.879 1.164 98 HA ARG 13 HA ARG 13 9.905 -2.927 2.304 99 HB2 ARG 13 2HB ARG 13 8.001 -1.397 3.461 100 HB3 ARG 13 1HB ARG 13 6.980 -2.735 2.933 101 HG2 ARG 13 2HG ARG 13 8.846 -4.238 3.972 102 HG3 ARG 13 1HG ARG 13 9.289 -2.736 4.848 103 HD2 ARG 13 2HD ARG 13 6.544 -4.000 4.892 104 HD3 ARG 13 1HD ARG 13 7.824 -4.287 6.119 105 HE ARG 13 HE ARG 13 6.081 -2.006 5.846 106 HH11 ARG 13 2HH2 ARG 13 9.267 -2.857 7.175 107 HH12 ARG 13 1HH2 ARG 13 9.071 -1.737 8.549 108 HH21 ARG 13 2HH1 ARG 13 5.919 -0.585 7.585 109 HH22 ARG 13 1HH1 ARG 13 7.251 -0.496 8.769 110 H GLU 14 H GLU 14 9.918 -4.888 1.847 111 HA GLU 14 HA GLU 14 8.627 -5.977 -0.539 112 HB2 GLU 14 2HB GLU 14 10.713 -7.016 1.429 113 HB3 GLU 14 1HB GLU 14 10.181 -7.883 -0.006 114 HG2 GLU 14 2HG GLU 14 11.174 -6.245 -1.487 115 HG3 GLU 14 1HG GLU 14 11.292 -5.043 -0.248 116 H PHE 15 H PHE 15 6.686 -6.761 -0.449 117 HA PHE 15 HA PHE 15 5.819 -8.406 1.867 118 HB2 PHE 15 1HB PHE 15 4.426 -6.813 -0.185 119 HB3 PHE 15 2HB PHE 15 3.628 -7.981 0.630 120 HD1 PHE 15 1HD PHE 15 5.579 -4.903 1.157 121 HD2 PHE 15 2HD PHE 15 2.524 -7.549 2.601 122 HE1 PHE 15 1HE PHE 15 4.977 -3.251 2.900 123 HE2 PHE 15 2HE PHE 15 1.926 -5.904 4.355 124 HZ PHE 15 HZ PHE 15 3.180 -3.768 4.529 125 H ARG 16 H ARG 16 5.370 -10.458 1.699 126 HA ARG 16 HA ARG 16 5.612 -11.887 -0.830 127 HB2 ARG 16 2HB ARG 16 5.419 -13.858 0.633 128 HB3 ARG 16 1HB ARG 16 6.583 -12.690 1.337 129 HG2 ARG 16 2HG ARG 16 4.181 -11.990 2.545 130 HG3 ARG 16 1HG ARG 16 4.075 -13.753 2.449 131 HD2 ARG 16 2HD ARG 16 6.517 -13.729 3.352 132 HD3 ARG 16 1HD ARG 16 6.152 -12.051 3.823 133 HE ARG 16 HE ARG 16 4.026 -13.729 4.640 134 HH11 ARG 16 2HH2 ARG 16 7.287 -12.775 5.646 135 HH12 ARG 16 1HH2 ARG 16 7.077 -13.453 7.282 136 HH21 ARG 16 2HH1 ARG 16 3.794 -14.551 6.742 137 HH22 ARG 16 1HH1 ARG 16 5.158 -14.426 7.884 138 H SER 17 H SER 17 3.635 -10.124 -1.161 139 HA SER 17 HA SER 17 1.083 -11.639 -1.184 140 HB2 SER 17 2HB SER 17 1.561 -9.063 0.302 141 HB3 SER 17 1HB SER 17 -0.040 -9.565 -0.299 142 HG SER 17 HG SER 17 1.459 -11.524 1.107 143 H ALA 18 H ALA 18 -0.464 -10.813 -2.543 144 HA ALA 18 HA ALA 18 0.472 -8.842 -4.591 145 HB1 ALA 18 1HB ALA 18 -0.984 -9.955 -6.145 146 HB2 ALA 18 2HB ALA 18 0.270 -11.037 -5.494 147 HB3 ALA 18 3HB ALA 18 -1.405 -11.159 -4.905 148 H GLN 19 H GLN 19 -2.805 -10.097 -3.777 149 HA GLN 19 HA GLN 19 -4.061 -7.653 -4.119 150 HB2 GLN 19 2HB GLN 19 -4.837 -10.299 -3.956 151 HB3 GLN 19 1HB GLN 19 -5.281 -9.831 -2.344 152 HG2 GLN 19 2HG GLN 19 -6.275 -8.104 -4.617 153 HG3 GLN 19 1HG GLN 19 -7.026 -9.633 -4.326 154 HE21 GLN 19 2HE2 GLN 19 -7.987 -6.896 -4.120 155 HE22 GLN 19 1HE2 GLN 19 -8.619 -6.758 -2.457 156 H ALA 20 H ALA 20 -3.208 -9.130 -0.919 157 HA ALA 20 HA ALA 20 -3.950 -7.054 0.791 158 HB1 ALA 20 1HB ALA 20 -2.253 -7.898 2.255 159 HB2 ALA 20 2HB ALA 20 -3.155 -9.231 1.495 160 HB3 ALA 20 3HB ALA 20 -1.520 -8.822 0.922 161 H LEU 21 H LEU 21 -0.942 -7.205 -1.184 162 HA LEU 21 HA LEU 21 0.209 -4.758 -0.079 163 HB2 LEU 21 2HB LEU 21 1.434 -6.738 -0.802 164 HB3 LEU 21 1HB LEU 21 0.984 -6.300 -2.492 165 HG LEU 21 HG LEU 21 3.350 -5.631 -1.664 166 HD11 LEU 21 1HD1 LEU 21 3.379 -3.628 -2.919 167 HD12 LEU 21 2HD1 LEU 21 2.473 -4.918 -3.743 168 HD13 LEU 21 3HD1 LEU 21 1.600 -3.588 -2.946 169 HD21 LEU 21 3HD2 LEU 21 2.687 -4.732 0.529 170 HD22 LEU 21 1HD2 LEU 21 3.498 -3.520 -0.491 171 HD23 LEU 21 2HD2 LEU 21 1.731 -3.474 -0.289 172 H GLY 22 H GLY 22 -1.495 -5.615 -3.211 173 HA2 GLY 22 2HA GLY 22 -1.542 -3.108 -4.417 174 HA3 GLY 22 1HA GLY 22 -2.823 -4.299 -4.542 175 H GLY 23 H GLY 23 -4.004 -4.419 -2.052 176 HA2 GLY 23 2HA GLY 23 -5.498 -2.039 -1.659 177 HA3 GLY 23 1HA GLY 23 -5.309 -3.319 -0.496 178 H HIS 24 H HIS 24 -2.427 -3.092 -0.116 179 HA HIS 24 HA HIS 24 -2.504 -1.173 1.942 180 HB2 HIS 24 2HB HIS 24 -1.299 -3.038 2.397 181 HB3 HIS 24 1HB HIS 24 -0.421 -2.987 0.836 182 HD1 HIS 24 1HD HIS 24 0.113 -2.483 4.222 183 HD2 HIS 24 2HD HIS 24 1.229 -0.386 0.802 184 HE1 HIS 24 1HE HIS 24 2.171 -1.001 4.904 185 H MET 25 H MET 25 -0.860 -1.257 -1.276 186 HA MET 25 HA MET 25 0.317 1.284 -1.336 187 HB2 MET 25 2HB MET 25 0.364 -0.757 -2.984 188 HB3 MET 25 1HB MET 25 -0.976 0.084 -3.758 189 HG2 MET 25 2HG MET 25 0.387 1.924 -4.388 190 HG3 MET 25 1HG MET 25 1.507 1.699 -3.084 191 HE1 MET 25 3HE MET 25 0.612 0.958 -6.717 192 HE2 MET 25 1HE MET 25 1.539 -0.511 -7.102 193 HE3 MET 25 2HE MET 25 0.123 -0.608 -6.028 194 H ASN 26 H ASN 26 -3.067 0.398 -2.253 195 HA ASN 26 HA ASN 26 -3.841 3.104 -2.783 196 HB2 ASN 26 2HB ASN 26 -4.931 0.811 -3.577 197 HB3 ASN 26 1HB ASN 26 -5.735 0.812 -2.031 198 HD21 ASN 26 2HD2 ASN 26 -7.697 0.873 -3.119 199 HD22 ASN 26 1HD2 ASN 26 -8.314 2.403 -3.796 200 H VAL 27 H VAL 27 -3.845 1.347 0.328 201 HA VAL 27 HA VAL 27 -5.173 3.391 1.713 202 HB VAL 27 HB VAL 27 -4.645 1.033 2.369 203 HG11 VAL 27 1HG1 VAL 27 -3.018 0.834 4.180 204 HG12 VAL 27 2HG1 VAL 27 -2.212 1.143 2.623 205 HG13 VAL 27 3HG1 VAL 27 -2.389 2.457 3.810 206 HG21 VAL 27 3HG2 VAL 27 -6.193 2.491 3.409 207 HG22 VAL 27 1HG2 VAL 27 -5.223 1.657 4.646 208 HG23 VAL 27 2HG2 VAL 27 -4.887 3.359 4.249 209 H HIS 28 H HIS 28 -1.890 3.505 0.399 210 HA HIS 28 HA HIS 28 -0.651 5.287 2.062 211 HB2 HIS 28 2HB HIS 28 -0.456 4.914 -0.897 212 HB3 HIS 28 1HB HIS 28 0.617 5.982 0.062 213 HD1 HIS 28 1HD HIS 28 0.664 3.946 2.476 214 HD2 HIS 28 2HD HIS 28 1.633 3.140 -1.490 215 HE1 HIS 28 1HE HIS 28 2.269 1.866 2.521 216 H ARG 29 H ARG 29 -2.055 6.862 2.918 217 HA ARG 29 HA ARG 29 -3.404 8.719 3.053 218 HB2 ARG 29 2HB ARG 29 -0.832 9.499 2.269 219 HB3 ARG 29 1HB ARG 29 -1.783 10.227 1.020 220 HG2 ARG 29 2HG ARG 29 -2.302 10.571 3.959 221 HG3 ARG 29 1HG ARG 29 -1.345 11.670 2.909 222 HD2 ARG 29 2HD ARG 29 -4.138 11.194 1.969 223 HD3 ARG 29 1HD ARG 29 -4.033 12.028 3.490 224 HE ARG 29 HE ARG 29 -3.089 13.812 2.490 225 HH11 ARG 29 2HH2 ARG 29 -3.268 11.282 -0.018 226 HH12 ARG 29 1HH2 ARG 29 -3.012 12.474 -1.320 227 HH21 ARG 29 2HH1 ARG 29 -2.842 15.247 0.784 228 HH22 ARG 29 1HH1 ARG 29 -2.782 14.621 -0.886 229 H ARG 30 H ARG 30 -4.699 6.896 1.573 230 HA ARG 30 HA ARG 30 -6.185 8.485 -0.380 231 HB2 ARG 30 2HB ARG 30 -4.048 6.788 -1.295 232 HB3 ARG 30 1HB ARG 30 -5.488 5.876 -1.577 233 HG2 ARG 30 2HG ARG 30 -5.186 7.067 -3.532 234 HG3 ARG 30 1HG ARG 30 -6.411 8.019 -2.713 235 HD2 ARG 30 2HD ARG 30 -4.961 9.780 -2.293 236 HD3 ARG 30 1HD ARG 30 -3.538 8.747 -2.205 237 HE ARG 30 HE ARG 30 -4.508 10.106 -4.464 238 HH11 ARG 30 2HH2 ARG 30 -2.925 7.037 -3.629 239 HH12 ARG 30 1HH2 ARG 30 -2.256 6.835 -5.270 240 HH21 ARG 30 2HH1 ARG 30 -3.615 9.801 -6.541 241 HH22 ARG 30 1HH1 ARG 30 -2.632 8.346 -6.861 242 H ASP 31 H ASP 31 -8.062 7.251 -1.115 243 HA ASP 31 HA ASP 31 -10.090 6.311 -0.639 244 HB2 ASP 31 2HB ASP 31 -8.637 4.375 1.156 245 HB3 ASP 31 1HB ASP 31 -10.275 4.216 0.439 246 H ARG 32 H ARG 32 -11.722 6.782 0.740 247 HA ARG 32 HA ARG 32 -12.913 7.717 2.507 248 HB2 ARG 32 2HB ARG 32 -10.654 7.074 4.354 249 HB3 ARG 32 1HB ARG 32 -12.402 7.289 4.693 250 HG2 ARG 32 2HG ARG 32 -11.302 4.900 3.119 251 HG3 ARG 32 1HG ARG 32 -11.566 4.853 4.828 252 HD2 ARG 32 2HD ARG 32 -13.779 4.544 4.581 253 HD3 ARG 32 1HD ARG 32 -13.943 5.800 3.375 254 HE ARG 32 HE ARG 32 -14.005 4.205 1.857 255 HH11 ARG 32 2HH2 ARG 32 -11.850 2.805 4.333 256 HH12 ARG 32 1HH2 ARG 32 -11.753 1.255 3.454 257 HH21 ARG 32 2HH1 ARG 32 -13.784 2.258 0.793 258 HH22 ARG 32 1HH1 ARG 32 -12.804 0.959 1.525 259 H ALA 33 H ALA 33 -9.501 8.458 3.067 260 HA ALA 33 HA ALA 33 -8.330 10.342 3.590 261 HB1 ALA 33 1HB ALA 33 -8.781 12.326 2.328 262 HB2 ALA 33 2HB ALA 33 -8.771 10.858 1.321 263 HB3 ALA 33 3HB ALA 33 -10.316 11.627 1.758 264 H ARG 34 H ARG 34 -8.928 12.936 4.258 265 HA ARG 34 HA ARG 34 -10.460 12.826 6.686 266 HB2 ARG 34 2HB ARG 34 -9.926 15.196 6.811 267 HB3 ARG 34 1HB ARG 34 -8.473 14.288 6.268 268 HG2 ARG 34 2HG ARG 34 -8.300 15.549 4.418 269 HG3 ARG 34 1HG ARG 34 -10.004 15.320 4.008 270 HD2 ARG 34 2HD ARG 34 -9.570 17.707 4.387 271 HD3 ARG 34 1HD ARG 34 -10.606 17.106 5.683 272 HE ARG 34 HE ARG 34 -7.775 17.840 5.862 273 HH11 ARG 34 2HH2 ARG 34 -10.741 16.936 7.626 274 HH12 ARG 34 1HH2 ARG 34 -9.977 17.252 9.208 275 HH21 ARG 34 2HH1 ARG 34 -6.867 18.161 7.892 276 HH22 ARG 34 1HH1 ARG 34 -7.865 17.921 9.352 277 H LEU 35 H LEU 35 -11.743 15.573 6.052 278 HA LEU 35 HA LEU 35 -13.848 16.364 5.546 279 HB2 LEU 35 2HB LEU 35 -13.243 14.651 3.285 280 HB3 LEU 35 1HB LEU 35 -14.932 14.555 3.664 281 HG LEU 35 HG LEU 35 -13.724 17.273 3.644 282 HD11 LEU 35 1HD1 LEU 35 -13.954 17.322 1.181 283 HD12 LEU 35 2HD1 LEU 35 -12.722 16.138 1.678 284 HD13 LEU 35 3HD1 LEU 35 -14.337 15.584 1.178 285 HD21 LEU 35 3HD2 LEU 35 -16.115 16.894 4.172 286 HD22 LEU 35 1HD2 LEU 35 -15.922 17.767 2.633 287 HD23 LEU 35 2HD2 LEU 35 -16.317 16.032 2.628 288 H ARG 36 H ARG 36 -16.221 15.692 5.533 289 HA ARG 36 HA ARG 36 -17.094 13.211 6.749 290 HB2 ARG 36 2HB ARG 36 -16.358 15.399 8.533 291 HB3 ARG 36 1HB ARG 36 -18.087 15.016 8.621 292 HG2 ARG 36 2HG ARG 36 -15.959 12.817 8.728 293 HG3 ARG 36 1HG ARG 36 -16.516 13.625 10.173 294 HD2 ARG 36 2HD ARG 36 -18.651 12.565 8.379 295 HD3 ARG 36 1HD ARG 36 -17.639 11.387 9.219 296 HE ARG 36 HE ARG 36 -19.623 13.113 10.354 297 HH11 ARG 36 2HH2 ARG 36 -16.528 11.578 11.182 298 HH12 ARG 36 1HH2 ARG 36 -16.934 11.495 12.918 299 HH21 ARG 36 2HH1 ARG 36 -20.079 12.991 12.587 300 HH22 ARG 36 1HH1 ARG 36 -18.873 12.267 13.684 301 H LEU 37 H LEU 37 -18.645 12.872 5.434 302 HA LEU 37 HA LEU 37 -20.623 12.991 4.366 303 HB2 LEU 37 2HB LEU 37 -21.562 13.344 6.404 304 HB3 LEU 37 1HB LEU 37 -21.140 15.092 6.393 305 HG LEU 37 HG LEU 37 -22.918 14.185 4.205 306 HD11 LEU 37 1HD1 LEU 37 -24.892 14.176 5.708 307 HD12 LEU 37 2HD1 LEU 37 -23.772 12.861 6.138 308 HD13 LEU 37 3HD1 LEU 37 -23.822 14.344 7.121 309 HD21 LEU 37 3HD2 LEU 37 -22.279 16.549 4.577 310 HD22 LEU 37 1HD2 LEU 37 -24.029 16.308 4.796 311 HD23 LEU 37 2HD2 LEU 37 -22.969 16.476 6.216 312 HN1 NH2 38 3HN NH2 38 -18.397 14.265 3.380 313 HN2 NH2 38 2HN NH2 38 -19.671 13.106 3.199
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