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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | stage | position | program | type |
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13044 |
1tz5 ![]() ![]() |
cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ALA 1 1H ALA 1 -19.866 13.368 -4.708 2 2H ALA 1 2H ALA 1 -20.569 12.288 -3.695 3 3H ALA 1 3H ALA 1 -21.439 12.928 -4.951 4 HA ALA 1 HA ALA 1 -20.576 14.217 -2.465 5 1HB ALA 1 1HB ALA 1 -21.402 15.609 -5.043 6 2HB ALA 1 2HB ALA 1 -21.211 16.397 -3.462 7 3HB ALA 1 3HB ALA 1 -19.806 15.672 -4.259 8 HA PRO 2 HA PRO 2 -25.014 12.772 -2.803 9 1HB PRO 2 1HB PRO 2 -25.147 11.190 -0.537 10 2HB PRO 2 2HB PRO 2 -24.645 10.620 -2.142 11 1HG PRO 2 1HG PRO 2 -22.944 11.242 0.243 12 2HG PRO 2 2HG PRO 2 -22.681 10.048 -1.058 13 1HD PRO 2 1HD PRO 2 -21.477 12.598 -0.847 14 2HD PRO 2 2HD PRO 2 -21.507 11.555 -2.300 15 H LEU 3 H LEU 3 -23.566 13.318 0.422 16 HA LEU 3 HA LEU 3 -24.702 15.878 0.827 17 1HB LEU 3 1HB LEU 3 -26.187 15.417 2.684 18 2HB LEU 3 2HB LEU 3 -26.814 14.819 1.181 19 HG LEU 3 HG LEU 3 -25.359 12.685 2.650 20 1HD1 LEU 3 1HD1 LEU 3 -25.991 13.669 4.670 21 2HD1 LEU 3 2HD1 LEU 3 -27.565 14.222 4.048 22 3HD1 LEU 3 3HD1 LEU 3 -27.284 12.498 4.358 23 1HD2 LEU 3 1HD2 LEU 3 -27.573 11.521 2.334 24 2HD2 LEU 3 2HD2 LEU 3 -28.103 12.950 1.426 25 3HD2 LEU 3 3HD2 LEU 3 -26.707 12.007 0.875 26 H GLU 4 H GLU 4 -22.563 16.413 1.366 27 HA GLU 4 HA GLU 4 -21.691 15.397 4.029 28 1HB GLU 4 1HB GLU 4 -20.423 14.457 2.001 29 2HB GLU 4 2HB GLU 4 -19.662 16.040 1.882 30 1HG GLU 4 1HG GLU 4 -18.641 15.801 4.042 31 2HG GLU 4 2HG GLU 4 -19.758 14.527 4.527 32 HA PRO 5 HA PRO 5 -22.132 19.980 4.170 33 1HB PRO 5 1HB PRO 5 -23.577 20.107 6.504 34 2HB PRO 5 2HB PRO 5 -24.331 19.897 4.901 35 1HG PRO 5 1HG PRO 5 -23.864 17.855 7.053 36 2HG PRO 5 2HG PRO 5 -25.181 17.953 5.847 37 1HD PRO 5 1HD PRO 5 -22.874 16.321 5.703 38 2HD PRO 5 2HD PRO 5 -23.996 16.677 4.357 39 H VAL 6 H VAL 6 -21.007 21.353 5.526 40 HA VAL 6 HA VAL 6 -19.320 22.083 6.864 41 HB VAL 6 HB VAL 6 -19.973 19.652 8.590 42 1HG1 VAL 6 1HG1 VAL 6 -17.710 20.306 9.134 43 2HG1 VAL 6 2HG1 VAL 6 -18.215 22.005 9.322 44 3HG1 VAL 6 3HG1 VAL 6 -18.816 20.739 10.415 45 1HG2 VAL 6 1HG2 VAL 6 -21.148 21.228 10.010 46 2HG2 VAL 6 2HG2 VAL 6 -20.655 22.594 8.981 47 3HG2 VAL 6 3HG2 VAL 6 -21.797 21.372 8.381 48 H TYR 7 H TYR 7 -17.029 21.826 7.132 49 HA TYR 7 HA TYR 7 -14.960 21.126 6.540 50 1HB TYR 7 1HB TYR 7 -15.988 19.263 8.101 51 2HB TYR 7 2HB TYR 7 -15.850 18.252 6.699 52 HD1 TYR 7 1HD TYR 7 -14.103 20.239 9.250 53 HD2 TYR 7 2HD TYR 7 -13.587 17.651 5.834 54 HE1 TYR 7 1HE TYR 7 -11.703 19.940 9.848 55 HE2 TYR 7 2HE TYR 7 -11.189 17.343 6.437 56 HH TYR 7 HH TYR 7 -9.460 18.461 7.656 57 HA PRO 8 HA PRO 8 -16.158 20.442 2.134 58 1HB PRO 8 1HB PRO 8 -14.609 22.443 0.995 59 2HB PRO 8 2HB PRO 8 -16.255 22.665 1.642 60 1HG PRO 8 1HG PRO 8 -13.633 23.405 2.885 61 2HG PRO 8 2HG PRO 8 -15.217 24.213 3.025 62 1HD PRO 8 1HD PRO 8 -14.051 22.468 4.908 63 2HD PRO 8 2HD PRO 8 -15.771 22.934 4.863 64 H GLY 9 H GLY 9 -14.732 20.125 0.126 65 1HA GLY 9 1HA GLY 9 -12.218 18.662 0.847 66 2HA GLY 9 2HA GLY 9 -13.472 17.955 -0.175 67 H ASP 10 H ASP 10 -11.498 20.916 0.094 68 HA ASP 10 HA ASP 10 -10.927 20.856 -2.824 69 1HB ASP 10 1HB ASP 10 -11.295 23.340 -1.102 70 2HB ASP 10 2HB ASP 10 -10.812 23.305 -2.788 71 H ASN 11 H ASN 11 -8.838 21.722 -3.342 72 HA ASN 11 HA ASN 11 -6.603 21.954 -3.194 73 1HB ASN 11 1HB ASN 11 -7.457 23.653 -1.323 74 2HB ASN 11 2HB ASN 11 -6.622 22.544 -0.251 75 1HD2 ASN 11 1HD2 ASN 11 -6.245 24.931 -2.829 76 2HD2 ASN 11 2HD2 ASN 11 -4.487 25.040 -2.612 77 H ALA 12 H ALA 12 -5.752 20.032 -3.630 78 HA ALA 12 HA ALA 12 -5.622 17.835 -1.705 79 1HB ALA 12 1HB ALA 12 -4.684 18.293 -4.557 80 2HB ALA 12 2HB ALA 12 -4.088 16.909 -3.627 81 3HB ALA 12 3HB ALA 12 -5.821 17.087 -3.908 82 H THR 13 H THR 13 -3.254 16.800 -1.625 83 HA THR 13 HA THR 13 -1.204 18.773 -0.910 84 HB THR 13 HB THR 13 -2.084 18.904 1.193 85 HG1 THR 13 1HG THR 13 -1.145 16.443 1.894 86 1HG2 THR 13 1HG2 THR 13 -3.145 16.830 2.385 87 2HG2 THR 13 2HG2 THR 13 -4.090 17.700 1.167 88 3HG2 THR 13 3HG2 THR 13 -3.296 16.190 0.728 89 HA PRO 14 HA PRO 14 1.292 15.408 -2.345 90 1HB PRO 14 1HB PRO 14 3.729 16.000 -1.162 91 2HB PRO 14 2HB PRO 14 3.069 16.782 -2.626 92 1HG PRO 14 1HG PRO 14 3.176 17.833 0.177 93 2HG PRO 14 2HG PRO 14 3.236 18.724 -1.372 94 1HD PRO 14 1HD PRO 14 1.002 18.455 0.301 95 2HD PRO 14 2HD PRO 14 0.950 18.953 -1.413 96 H GLU 15 H GLU 15 1.249 16.121 1.127 97 HA GLU 15 HA GLU 15 2.303 13.607 2.008 98 1HB GLU 15 1HB GLU 15 1.242 16.091 3.232 99 2HB GLU 15 2HB GLU 15 0.601 14.692 4.038 100 1HG GLU 15 1HG GLU 15 2.460 14.942 5.288 101 2HG GLU 15 2HG GLU 15 3.140 13.867 4.072 102 H GLN 16 H GLN 16 -0.742 14.432 0.766 103 HA GLN 16 HA GLN 16 -1.994 11.972 1.906 104 1HB GLN 16 1HB GLN 16 -3.095 14.380 1.970 105 2HB GLN 16 2HB GLN 16 -3.514 14.003 0.286 106 1HG GLN 16 1HG GLN 16 -5.390 13.401 1.609 107 2HG GLN 16 2HG GLN 16 -4.599 11.867 1.210 108 1HE2 GLN 16 1HE2 GLN 16 -5.810 13.796 3.845 109 2HE2 GLN 16 2HE2 GLN 16 -4.903 12.881 5.082 110 H MET 17 H MET 17 -0.860 13.523 -1.064 111 HA MET 17 HA MET 17 -2.025 11.611 -2.909 112 1HB MET 17 1HB MET 17 -0.237 13.966 -2.975 113 2HB MET 17 2HB MET 17 0.278 12.725 -4.075 114 1HG MET 17 1HG MET 17 -2.656 13.290 -4.080 115 2HG MET 17 2HG MET 17 -1.641 14.619 -4.602 116 1HE MET 17 1HE MET 17 0.509 13.988 -6.529 117 2HE MET 17 2HE MET 17 -0.441 13.815 -8.024 118 H ALA 18 H ALA 18 1.194 11.904 -1.274 119 HA ALA 18 HA ALA 18 2.197 9.494 -2.476 120 1HB ALA 18 1HB ALA 18 3.053 10.552 0.237 121 2HB ALA 18 2HB ALA 18 4.032 9.770 -1.013 122 3HB ALA 18 3HB ALA 18 3.457 11.429 -1.250 123 H ARG 19 H ARG 19 0.045 10.079 0.169 124 HA ARG 19 HA ARG 19 0.284 7.399 1.328 125 1HB ARG 19 1HB ARG 19 -0.866 9.930 2.134 126 2HB ARG 19 2HB ARG 19 -2.138 8.730 2.168 127 1HG ARG 19 1HG ARG 19 0.576 8.451 3.535 128 2HG ARG 19 2HG ARG 19 -0.928 8.937 4.314 129 1HD ARG 19 1HD ARG 19 -1.895 6.679 3.452 130 2HD ARG 19 2HD ARG 19 -0.205 6.229 3.150 131 HE ARG 19 HE ARG 19 -0.702 7.278 5.820 132 1HH1 ARG 19 2HH2 ARG 19 -0.753 4.326 3.970 133 2HH1 ARG 19 1HH2 ARG 19 -0.695 3.289 5.371 134 1HH2 ARG 19 2HH1 ARG 19 -0.536 5.961 7.611 135 2HH2 ARG 19 1HH1 ARG 19 -0.447 4.244 7.429 136 H TYR 20 H TYR 20 -2.173 9.085 -0.690 137 HA TYR 20 HA TYR 20 -4.068 7.060 -0.980 138 1HB TYR 20 1HB TYR 20 -3.118 9.455 -2.498 139 2HB TYR 20 2HB TYR 20 -3.926 8.258 -3.451 140 HD1 TYR 20 1HD TYR 20 -6.070 8.990 -3.965 141 HD2 TYR 20 2HD TYR 20 -4.585 9.574 0.041 142 HE1 TYR 20 1HE TYR 20 -8.291 9.840 -3.275 143 HE2 TYR 20 2HE TYR 20 -6.819 10.436 0.727 144 HH TYR 20 HH TYR 20 -9.537 10.723 -1.533 145 H TYR 21 H TYR 21 -1.131 7.594 -2.989 146 HA TYR 21 HA TYR 21 -1.451 5.186 -4.523 147 1HB TYR 21 1HB TYR 21 0.813 7.130 -3.991 148 2HB TYR 21 2HB TYR 21 1.103 5.658 -4.905 149 HD1 TYR 21 1HD TYR 21 -0.753 5.141 -6.770 150 HD2 TYR 21 2HD TYR 21 0.349 9.055 -5.337 151 HE1 TYR 21 1HE TYR 21 -1.536 6.121 -8.902 152 HE2 TYR 21 2HE TYR 21 -0.399 10.045 -7.500 153 HH TYR 21 HH TYR 21 -1.716 7.989 -10.114 154 H SER 22 H SER 22 0.461 5.852 -1.582 155 HA SER 22 HA SER 22 1.753 3.296 -1.431 156 1HB SER 22 1HB SER 22 2.473 5.306 -0.173 157 2HB SER 22 2HB SER 22 0.972 5.266 0.770 158 HG SER 22 HG SER 22 3.179 3.548 0.816 159 H ALA 23 H ALA 23 -1.356 4.468 -0.078 160 HA ALA 23 HA ALA 23 -2.122 2.039 1.201 161 1HB ALA 23 1HB ALA 23 -3.237 4.148 1.700 162 2HB ALA 23 2HB ALA 23 -3.740 4.338 0.005 163 3HB ALA 23 3HB ALA 23 -4.426 3.033 0.996 164 H LEU 24 H LEU 24 -2.650 3.193 -2.222 165 HA LEU 24 HA LEU 24 -4.172 0.953 -3.063 166 1HB LEU 24 1HB LEU 24 -4.154 2.765 -4.532 167 2HB LEU 24 2HB LEU 24 -2.449 3.055 -4.319 168 HG LEU 24 HG LEU 24 -1.988 0.950 -5.634 169 1HD1 LEU 24 1HD1 LEU 24 -4.961 1.256 -6.239 170 2HD1 LEU 24 2HD1 LEU 24 -3.853 0.315 -7.236 171 3HD1 LEU 24 3HD1 LEU 24 -4.151 -0.162 -5.549 172 1HD2 LEU 24 1HD2 LEU 24 -3.369 2.687 -7.581 173 2HD2 LEU 24 2HD2 LEU 24 -2.256 3.515 -6.491 174 3HD2 LEU 24 3HD2 LEU 24 -1.672 2.163 -7.465 175 H ARG 25 H ARG 25 -0.603 1.364 -2.970 176 HA ARG 25 HA ARG 25 0.055 -1.202 -4.052 177 1HB ARG 25 1HB ARG 25 1.669 0.719 -3.551 178 2HB ARG 25 2HB ARG 25 1.555 0.295 -1.856 179 1HG ARG 25 1HG ARG 25 3.433 -0.857 -2.343 180 2HG ARG 25 2HG ARG 25 2.285 -2.137 -2.666 181 1HD ARG 25 1HD ARG 25 2.732 -2.165 -4.905 182 2HD ARG 25 2HD ARG 25 2.817 -0.414 -5.038 183 HE ARG 25 HE ARG 25 5.030 -2.241 -4.643 184 1HH1 ARG 25 2HH2 ARG 25 4.028 1.046 -4.063 185 2HH1 ARG 25 1HH2 ARG 25 5.660 1.667 -3.940 186 1HH2 ARG 25 2HH1 ARG 25 7.123 -1.427 -4.406 187 2HH2 ARG 25 1HH1 ARG 25 7.424 0.262 -4.141 188 H ARG 26 H ARG 26 -0.301 -0.290 -0.599 189 HA ARG 26 HA ARG 26 0.067 -2.977 0.375 190 1HB ARG 26 1HB ARG 26 0.329 -0.847 1.671 191 2HB ARG 26 2HB ARG 26 -1.423 -0.686 1.738 192 1HG ARG 26 1HG ARG 26 -1.669 -2.301 3.326 193 2HG ARG 26 2HG ARG 26 -0.481 -3.376 2.597 194 1HD ARG 26 1HD ARG 26 0.753 -0.970 3.801 195 2HD ARG 26 2HD ARG 26 -0.170 -1.934 4.958 196 HE ARG 26 HE ARG 26 1.292 -3.837 3.648 197 1HH1 ARG 26 2HH2 ARG 26 2.279 -0.929 5.301 198 2HH1 ARG 26 1HH2 ARG 26 3.794 -1.592 5.842 199 1HH2 ARG 26 2HH1 ARG 26 3.225 -4.705 4.411 200 2HH2 ARG 26 1HH1 ARG 26 4.289 -3.727 5.370 201 H TYR 27 H TYR 27 -2.851 -1.154 -0.451 202 HA TYR 27 HA TYR 27 -4.826 -3.001 0.354 203 1HB TYR 27 1HB TYR 27 -5.259 -0.667 -0.277 204 2HB TYR 27 2HB TYR 27 -4.770 -1.000 -1.938 205 HD1 TYR 27 1HD TYR 27 -6.585 -0.983 -3.399 206 HD2 TYR 27 2HD TYR 27 -7.082 -2.635 0.559 207 HE1 TYR 27 1HE TYR 27 -8.959 -1.540 -3.923 208 HE2 TYR 27 2HE TYR 27 -9.443 -3.199 0.022 209 HH TYR 27 HH TYR 27 -10.692 -3.317 -3.037 210 H ILE 28 H ILE 28 -3.283 -2.642 -2.913 211 HA ILE 28 HA ILE 28 -4.469 -4.936 -4.106 212 HB ILE 28 HB ILE 28 -1.814 -3.539 -4.558 213 2HG1 ILE 28 2HG1 ILE 28 -4.106 -2.512 -5.197 214 1HG2 ILE 28 1HG2 ILE 28 -1.825 -4.986 -6.754 215 2HG2 ILE 28 2HG2 ILE 28 -1.256 -5.726 -5.265 216 3HG2 ILE 28 3HG2 ILE 28 -2.897 -6.063 -5.866 217 1HD1 ILE 28 1HD1 ILE 28 -2.099 -1.613 -6.208 218 2HD1 ILE 28 2HD1 ILE 28 -2.015 -2.948 -7.376 219 3HD1 ILE 28 3HD1 ILE 28 -3.348 -1.815 -7.464 220 H ASN 29 H ASN 29 -1.402 -4.706 -2.223 221 HA ASN 29 HA ASN 29 -0.781 -7.455 -2.337 222 1HB ASN 29 1HB ASN 29 0.481 -5.299 -1.351 223 2HB ASN 29 2HB ASN 29 -0.177 -5.890 0.168 224 1HD2 ASN 29 1HD2 ASN 29 1.254 -7.276 1.241 225 2HD2 ASN 29 2HD2 ASN 29 2.474 -8.194 0.351 226 H MET 30 H MET 30 -2.747 -5.745 0.117 227 HA MET 30 HA MET 30 -3.450 -7.990 1.722 228 1HB MET 30 1HB MET 30 -3.738 -5.578 2.334 229 2HB MET 30 2HB MET 30 -5.037 -5.456 1.145 230 1HG MET 30 1HG MET 30 -6.165 -7.392 2.492 231 2HG MET 30 2HG MET 30 -4.981 -6.996 3.742 232 1HE MET 30 1HE MET 30 -6.967 -7.032 5.058 233 2HE MET 30 2HE MET 30 -7.341 -5.433 5.734 234 H LEU 31 H LEU 31 -5.125 -6.602 -1.187 235 HA LEU 31 HA LEU 31 -7.287 -8.466 -1.226 236 1HB LEU 31 1HB LEU 31 -5.894 -6.632 -3.199 237 2HB LEU 31 2HB LEU 31 -7.163 -7.699 -3.738 238 HG LEU 31 HG LEU 31 -7.558 -5.654 -1.501 239 1HD1 LEU 31 1HD1 LEU 31 -7.215 -4.236 -3.244 240 2HD1 LEU 31 2HD1 LEU 31 -7.609 -5.424 -4.495 241 3HD1 LEU 31 3HD1 LEU 31 -8.904 -4.624 -3.609 242 1HD2 LEU 31 1HD2 LEU 31 -9.221 -7.353 -1.331 243 2HD2 LEU 31 2HD2 LEU 31 -9.990 -6.012 -2.175 244 3HD2 LEU 31 3HD2 LEU 31 -9.440 -7.437 -3.096 245 H THR 32 H THR 32 -3.976 -8.746 -2.270 246 HA THR 32 HA THR 32 -4.488 -11.457 -3.415 247 HB THR 32 HB THR 32 -1.924 -9.840 -3.601 248 HG1 THR 32 1HG THR 32 -4.267 -9.873 -5.142 249 1HG2 THR 32 1HG2 THR 32 -1.577 -11.180 -5.658 250 2HG2 THR 32 2HG2 THR 32 -1.726 -12.266 -4.274 251 3HG2 THR 32 3HG2 THR 32 -3.100 -12.049 -5.378 252 H ARG 33 H ARG 33 -4.674 -10.913 -0.557 253 HA ARG 33 HA ARG 33 -2.444 -11.896 0.841 254 1HB ARG 33 1HB ARG 33 -5.347 -11.530 1.406 255 2HB ARG 33 2HB ARG 33 -4.704 -12.945 2.189 256 1HG ARG 33 1HG ARG 33 -2.710 -11.271 2.887 257 2HG ARG 33 2HG ARG 33 -3.964 -10.059 2.636 258 1HD ARG 33 1HD ARG 33 -5.421 -11.228 4.252 259 2HD ARG 33 2HD ARG 33 -4.233 -12.544 4.380 260 HE ARG 33 HE ARG 33 -3.079 -9.974 5.020 261 1HH1 ARG 33 2HH2 ARG 33 -4.968 -12.558 6.435 262 2HH1 ARG 33 1HH2 ARG 33 -4.461 -12.217 8.058 263 1HH2 ARG 33 2HH1 ARG 33 -2.450 -9.537 7.117 264 2HH2 ARG 33 1HH1 ARG 33 -3.085 -10.506 8.425 265 HA PRO 34 HA PRO 34 -2.164 -16.193 0.021 266 1HB PRO 34 1HB PRO 34 -1.450 -17.297 2.454 267 2HB PRO 34 2HB PRO 34 -0.364 -16.349 1.400 268 1HG PRO 34 1HG PRO 34 -1.744 -15.500 3.921 269 2HG PRO 34 2HG PRO 34 -0.180 -14.957 3.242 270 1HD PRO 34 1HD PRO 34 -2.652 -13.631 3.080 271 2HD PRO 34 2HD PRO 34 -1.198 -13.247 2.106 272 H ARG 35 H ARG 35 -4.243 -16.667 -0.584 273 HA ARG 35 HA ARG 35 -5.843 -18.222 1.410 274 1HB ARG 35 1HB ARG 35 -6.681 -15.827 1.003 275 2HB ARG 35 2HB ARG 35 -7.120 -16.352 -0.617 276 1HG ARG 35 1HG ARG 35 -8.112 -18.341 1.254 277 2HG ARG 35 2HG ARG 35 -8.486 -16.749 1.920 278 1HD ARG 35 1HD ARG 35 -9.479 -16.173 -0.373 279 2HD ARG 35 2HD ARG 35 -9.282 -17.892 -0.778 280 HE ARG 35 HE ARG 35 -10.676 -17.419 1.748 281 1HH1 ARG 35 2HH2 ARG 35 -11.199 -17.746 -1.669 282 2HH1 ARG 35 1HH2 ARG 35 -12.919 -18.037 -1.512 283 1HH2 ARG 35 2HH1 ARG 35 -12.864 -17.829 1.950 284 2HH2 ARG 35 1HH1 ARG 35 -13.813 -18.168 0.533 285 H TYR 36 H TYR 36 -4.376 -19.760 0.150 286 HA TYR 36 HA TYR 36 -5.219 -20.532 -2.518 287 1HB TYR 36 1HB TYR 36 -3.533 -22.117 -2.440 288 2HB TYR 36 2HB TYR 36 -2.892 -20.796 -1.490 289 HD1 TYR 36 1HD TYR 36 -3.800 -24.293 -1.561 290 HD2 TYR 36 2HD TYR 36 -2.898 -21.014 1.090 291 HE1 TYR 36 1HE TYR 36 -3.492 -25.897 0.331 292 HE2 TYR 36 2HE TYR 36 -2.647 -22.600 2.978 293 HH TYR 36 HH TYR 36 -3.229 -24.816 3.646 294 1HN NH2 37 1HN NH2 37 -6.697 -22.212 -3.146 295 2HN NH2 37 2HN NH2 37 -7.617 -23.042 -1.885 Start of MODEL 2 1 1H ALA 1 1H ALA 1 3.352 24.775 17.695 2 2H ALA 1 2H ALA 1 4.314 24.214 18.912 3 3H ALA 1 3H ALA 1 4.800 25.489 18.003 4 HA ALA 1 HA ALA 1 5.378 24.269 16.226 5 1HB ALA 1 1HB ALA 1 6.086 21.855 17.419 6 2HB ALA 1 2HB ALA 1 7.076 23.316 17.322 7 3HB ALA 1 3HB ALA 1 6.101 22.999 18.772 8 HA PRO 2 HA PRO 2 2.606 20.531 15.613 9 1HB PRO 2 1HB PRO 2 0.773 19.719 17.521 10 2HB PRO 2 2HB PRO 2 2.458 19.125 17.414 11 1HG PRO 2 1HG PRO 2 1.277 21.110 19.327 12 2HG PRO 2 2HG PRO 2 2.624 19.958 19.573 13 1HD PRO 2 1HD PRO 2 2.835 22.706 19.016 14 2HD PRO 2 2HD PRO 2 4.156 21.511 18.898 15 H LEU 3 H LEU 3 1.004 23.039 17.583 16 HA LEU 3 HA LEU 3 -1.503 23.051 16.252 17 1HB LEU 3 1HB LEU 3 -0.911 24.096 18.457 18 2HB LEU 3 2HB LEU 3 -0.092 25.397 17.603 19 HG LEU 3 HG LEU 3 -3.017 24.710 17.058 20 1HD1 LEU 3 1HD1 LEU 3 -1.925 26.524 19.244 21 2HD1 LEU 3 2HD1 LEU 3 -3.623 26.442 18.736 22 3HD1 LEU 3 3HD1 LEU 3 -2.855 25.023 19.447 23 1HD2 LEU 3 1HD2 LEU 3 -2.352 26.258 15.428 24 2HD2 LEU 3 2HD2 LEU 3 -3.012 27.309 16.683 25 3HD2 LEU 3 3HD2 LEU 3 -1.253 27.119 16.527 26 H GLU 4 H GLU 4 -1.796 23.323 14.153 27 HA GLU 4 HA GLU 4 -0.145 25.293 12.687 28 1HB GLU 4 1HB GLU 4 -1.015 22.533 11.984 29 2HB GLU 4 2HB GLU 4 -1.315 23.722 10.723 30 1HG GLU 4 1HG GLU 4 1.174 24.500 11.237 31 2HG GLU 4 2HG GLU 4 1.333 22.904 11.955 32 HA PRO 5 HA PRO 5 -3.798 27.606 11.885 33 1HB PRO 5 1HB PRO 5 -3.062 29.047 9.649 34 2HB PRO 5 2HB PRO 5 -2.392 29.295 11.274 35 1HG PRO 5 1HG PRO 5 -1.162 27.856 8.932 36 2HG PRO 5 2HG PRO 5 -0.386 28.868 10.192 37 1HD PRO 5 1HD PRO 5 -0.494 26.057 10.150 38 2HD PRO 5 2HD PRO 5 -0.102 27.074 11.567 39 H VAL 6 H VAL 6 -4.371 25.129 11.323 40 HA VAL 6 HA VAL 6 -5.781 23.688 10.238 41 HB VAL 6 HB VAL 6 -6.622 26.179 8.719 42 1HG1 VAL 6 1HG1 VAL 6 -8.014 23.490 8.623 43 2HG1 VAL 6 2HG1 VAL 6 -8.616 25.042 7.993 44 3HG1 VAL 6 3HG1 VAL 6 -7.199 24.313 7.268 45 1HG2 VAL 6 1HG2 VAL 6 -7.080 25.678 11.331 46 2HG2 VAL 6 2HG2 VAL 6 -8.256 26.456 10.277 47 3HG2 VAL 6 3HG2 VAL 6 -8.396 24.724 10.647 48 H TYR 7 H TYR 7 -5.942 22.327 8.307 49 HA TYR 7 HA TYR 7 -3.777 22.839 6.328 50 1HB TYR 7 1HB TYR 7 -3.358 21.168 8.375 51 2HB TYR 7 2HB TYR 7 -4.125 20.036 7.288 52 HD1 TYR 7 1HD TYR 7 -1.553 22.805 7.260 53 HD2 TYR 7 2HD TYR 7 -2.626 18.854 5.875 54 HE1 TYR 7 1HE TYR 7 0.674 22.571 6.245 55 HE2 TYR 7 2HE TYR 7 -0.340 18.605 4.881 56 HH TYR 7 HH TYR 7 2.144 21.060 5.352 57 HA PRO 8 HA PRO 8 -7.670 21.842 4.107 58 1HB PRO 8 1HB PRO 8 -7.356 23.673 2.060 59 2HB PRO 8 2HB PRO 8 -8.127 24.026 3.629 60 1HG PRO 8 1HG PRO 8 -5.405 24.793 2.667 61 2HG PRO 8 2HG PRO 8 -6.480 25.639 3.811 62 1HD PRO 8 1HD PRO 8 -4.267 23.988 4.456 63 2HD PRO 8 2HD PRO 8 -5.510 24.566 5.595 64 H GLY 9 H GLY 9 -4.370 21.618 3.464 65 1HA GLY 9 1HA GLY 9 -3.477 19.682 2.421 66 2HA GLY 9 2HA GLY 9 -4.778 19.692 1.230 67 H ASP 10 H ASP 10 -4.696 22.418 0.488 68 HA ASP 10 HA ASP 10 -3.695 23.868 -0.953 69 1HB ASP 10 1HB ASP 10 -1.963 24.023 0.891 70 2HB ASP 10 2HB ASP 10 -0.970 22.896 -0.031 71 H ASN 11 H ASN 11 -4.544 22.875 -2.759 72 HA ASN 11 HA ASN 11 -4.689 21.637 -4.685 73 1HB ASN 11 1HB ASN 11 -1.763 22.419 -4.809 74 2HB ASN 11 2HB ASN 11 -2.740 21.903 -6.182 75 1HD2 ASN 11 1HD2 ASN 11 -1.491 24.598 -4.782 76 2HD2 ASN 11 2HD2 ASN 11 -2.717 25.736 -5.317 77 H ALA 12 H ALA 12 -4.751 19.817 -2.854 78 HA ALA 12 HA ALA 12 -4.460 17.661 -2.275 79 1HB ALA 12 1HB ALA 12 -4.607 17.507 -4.929 80 2HB ALA 12 2HB ALA 12 -2.954 16.924 -4.752 81 3HB ALA 12 3HB ALA 12 -4.280 16.091 -3.914 82 H THR 13 H THR 13 -3.169 18.088 -0.486 83 HA THR 13 HA THR 13 -0.544 18.807 -0.405 84 HB THR 13 HB THR 13 -1.665 18.793 1.667 85 HG1 THR 13 1HG THR 13 -0.202 17.930 2.919 86 1HG2 THR 13 1HG2 THR 13 -1.736 15.835 1.782 87 2HG2 THR 13 2HG2 THR 13 -2.550 16.976 2.847 88 3HG2 THR 13 3HG2 THR 13 -3.148 16.735 1.194 89 HA PRO 14 HA PRO 14 1.747 15.393 -2.009 90 1HB PRO 14 1HB PRO 14 4.275 15.958 -1.007 91 2HB PRO 14 2HB PRO 14 3.519 16.741 -2.423 92 1HG PRO 14 1HG PRO 14 3.854 17.817 0.344 93 2HG PRO 14 2HG PRO 14 3.805 18.693 -1.212 94 1HD PRO 14 1HD PRO 14 1.714 18.445 0.628 95 2HD PRO 14 2HD PRO 14 1.518 18.971 -1.054 96 H GLU 15 H GLU 15 1.233 15.939 1.360 97 HA GLU 15 HA GLU 15 2.435 13.376 2.183 98 1HB GLU 15 1HB GLU 15 1.831 15.874 3.496 99 2HB GLU 15 2HB GLU 15 0.778 14.668 4.214 100 1HG GLU 15 1HG GLU 15 2.924 13.216 4.462 101 2HG GLU 15 2HG GLU 15 3.811 14.688 4.064 102 H GLN 16 H GLN 16 -0.549 14.369 0.941 103 HA GLN 16 HA GLN 16 -1.977 11.985 2.059 104 1HB GLN 16 1HB GLN 16 -3.068 14.222 2.242 105 2HB GLN 16 2HB GLN 16 -3.070 14.345 0.474 106 1HG GLN 16 1HG GLN 16 -5.236 13.719 1.074 107 2HG GLN 16 2HG GLN 16 -4.516 12.212 0.514 108 1HE2 GLN 16 1HE2 GLN 16 -6.258 13.681 3.073 109 2HE2 GLN 16 2HE2 GLN 16 -5.820 12.487 4.311 110 H MET 17 H MET 17 -0.817 13.503 -0.951 111 HA MET 17 HA MET 17 -2.014 11.589 -2.752 112 1HB MET 17 1HB MET 17 -0.233 13.934 -2.861 113 2HB MET 17 2HB MET 17 0.279 12.688 -3.974 114 1HG MET 17 1HG MET 17 -2.653 13.382 -3.923 115 2HG MET 17 2HG MET 17 -1.533 14.566 -4.564 116 1HE MET 17 1HE MET 17 -3.558 11.587 -4.999 117 2HE MET 17 2HE MET 17 -3.403 11.203 -6.724 118 H ALA 18 H ALA 18 1.251 11.805 -1.168 119 HA ALA 18 HA ALA 18 2.218 9.414 -2.427 120 1HB ALA 18 1HB ALA 18 4.115 9.931 -1.316 121 2HB ALA 18 2HB ALA 18 3.306 11.380 -0.748 122 3HB ALA 18 3HB ALA 18 3.308 9.930 0.263 123 H ARG 19 H ARG 19 0.000 9.966 0.128 124 HA ARG 19 HA ARG 19 0.221 7.284 1.296 125 1HB ARG 19 1HB ARG 19 -0.682 9.699 2.289 126 2HB ARG 19 2HB ARG 19 -2.206 8.925 1.908 127 1HG ARG 19 1HG ARG 19 -2.081 7.627 3.737 128 2HG ARG 19 2HG ARG 19 -0.522 6.955 3.252 129 1HD ARG 19 1HD ARG 19 0.697 8.774 4.255 130 2HD ARG 19 2HD ARG 19 -0.797 9.697 4.504 131 HE ARG 19 HE ARG 19 -0.742 7.114 5.877 132 1HH1 ARG 19 2HH2 ARG 19 -0.034 10.535 6.166 133 2HH1 ARG 19 1HH2 ARG 19 -0.098 10.532 7.907 134 1HH2 ARG 19 2HH1 ARG 19 -0.804 7.146 8.163 135 2HH2 ARG 19 1HH1 ARG 19 -0.540 8.652 8.993 136 H TYR 20 H TYR 20 -2.213 9.025 -0.711 137 HA TYR 20 HA TYR 20 -4.092 7.004 -1.088 138 1HB TYR 20 1HB TYR 20 -3.119 9.421 -2.543 139 2HB TYR 20 2HB TYR 20 -3.851 8.231 -3.569 140 HD1 TYR 20 1HD TYR 20 -4.495 10.961 -1.387 141 HD2 TYR 20 2HD TYR 20 -6.190 7.316 -2.938 142 HE1 TYR 20 1HE TYR 20 -6.789 11.816 -0.880 143 HE2 TYR 20 2HE TYR 20 -8.477 8.159 -2.432 144 HH TYR 20 HH TYR 20 -9.686 10.038 -1.893 145 H TYR 21 H TYR 21 -1.102 7.551 -2.970 146 HA TYR 21 HA TYR 21 -1.360 5.211 -4.612 147 1HB TYR 21 1HB TYR 21 0.018 7.288 -5.024 148 2HB TYR 21 2HB TYR 21 1.169 6.725 -3.823 149 HD1 TYR 21 1HD TYR 21 2.081 4.205 -4.253 150 HD2 TYR 21 2HD TYR 21 0.402 6.807 -7.260 151 HE1 TYR 21 1HE TYR 21 3.132 2.824 -6.037 152 HE2 TYR 21 2HE TYR 21 1.509 5.467 -9.031 153 HH TYR 21 HH TYR 21 2.880 3.756 -9.453 154 H SER 22 H SER 22 0.495 5.796 -1.573 155 HA SER 22 HA SER 22 1.716 3.192 -1.493 156 1HB SER 22 1HB SER 22 1.228 5.351 0.564 157 2HB SER 22 2HB SER 22 1.940 3.790 1.020 158 HG SER 22 HG SER 22 3.063 5.869 -0.291 159 H ALA 23 H ALA 23 -1.353 4.424 -0.173 160 HA ALA 23 HA ALA 23 -2.157 2.044 1.176 161 1HB ALA 23 1HB ALA 23 -3.145 4.349 1.492 162 2HB ALA 23 2HB ALA 23 -3.908 4.188 -0.108 163 3HB ALA 23 3HB ALA 23 -4.341 3.073 1.205 164 H LEU 24 H LEU 24 -2.640 3.193 -2.258 165 HA LEU 24 HA LEU 24 -4.209 0.988 -3.112 166 1HB LEU 24 1HB LEU 24 -4.146 2.809 -4.569 167 2HB LEU 24 2HB LEU 24 -2.439 3.069 -4.363 168 HG LEU 24 HG LEU 24 -2.028 0.921 -5.675 169 1HD1 LEU 24 1HD1 LEU 24 -3.904 0.389 -7.293 170 2HD1 LEU 24 2HD1 LEU 24 -4.280 -0.045 -5.609 171 3HD1 LEU 24 3HD1 LEU 24 -4.980 1.417 -6.336 172 1HD2 LEU 24 1HD2 LEU 24 -1.636 3.174 -6.573 173 2HD2 LEU 24 2HD2 LEU 24 -2.169 2.019 -7.801 174 3HD2 LEU 24 3HD2 LEU 24 -3.315 3.219 -7.165 175 H ARG 25 H ARG 25 -0.633 1.380 -3.029 176 HA ARG 25 HA ARG 25 -0.024 -1.202 -4.067 177 1HB ARG 25 1HB ARG 25 1.590 0.785 -3.570 178 2HB ARG 25 2HB ARG 25 1.630 0.186 -1.916 179 1HG ARG 25 1HG ARG 25 3.519 -0.761 -2.965 180 2HG ARG 25 2HG ARG 25 2.363 -2.087 -2.872 181 1HD ARG 25 1HD ARG 25 2.243 -2.294 -5.119 182 2HD ARG 25 2HD ARG 25 2.053 -0.554 -5.372 183 HE ARG 25 HE ARG 25 4.725 -0.846 -4.696 184 1HH1 ARG 25 2HH2 ARG 25 2.750 -2.200 -7.225 185 2HH1 ARG 25 1HH2 ARG 25 4.084 -2.355 -8.337 186 1HH2 ARG 25 2HH1 ARG 25 6.411 -1.071 -6.122 187 2HH2 ARG 25 1HH1 ARG 25 6.125 -1.661 -7.735 188 H ARG 26 H ARG 26 -0.331 -0.224 -0.648 189 HA ARG 26 HA ARG 26 0.025 -2.863 0.411 190 1HB ARG 26 1HB ARG 26 0.063 -0.450 1.541 191 2HB ARG 26 2HB ARG 26 -1.636 -0.809 1.888 192 1HG ARG 26 1HG ARG 26 -0.947 -2.904 3.057 193 2HG ARG 26 2HG ARG 26 0.735 -2.614 2.567 194 1HD ARG 26 1HD ARG 26 0.826 -1.801 4.703 195 2HD ARG 26 2HD ARG 26 0.448 -0.322 3.813 196 HE ARG 26 HE ARG 26 -1.866 -1.834 4.824 197 1HH1 ARG 26 2HH2 ARG 26 0.358 0.763 5.568 198 2HH1 ARG 26 1HH2 ARG 26 -0.749 1.532 6.682 199 1HH2 ARG 26 2HH1 ARG 26 -3.176 -0.906 6.420 200 2HH2 ARG 26 1HH1 ARG 26 -2.678 0.582 7.164 201 H TYR 27 H TYR 27 -2.939 -1.101 -0.469 202 HA TYR 27 HA TYR 27 -4.860 -2.975 0.395 203 1HB TYR 27 1HB TYR 27 -5.332 -0.639 -0.246 204 2HB TYR 27 2HB TYR 27 -4.889 -0.994 -1.913 205 HD1 TYR 27 1HD TYR 27 -7.123 -2.573 0.689 206 HD2 TYR 27 2HD TYR 27 -6.745 -1.028 -3.324 207 HE1 TYR 27 1HE TYR 27 -9.516 -3.085 0.259 208 HE2 TYR 27 2HE TYR 27 -9.134 -1.515 -3.740 209 HH TYR 27 HH TYR 27 -11.149 -2.084 -2.707 210 H ILE 28 H ILE 28 -3.352 -2.603 -2.884 211 HA ILE 28 HA ILE 28 -4.526 -4.922 -4.046 212 HB ILE 28 HB ILE 28 -1.856 -3.571 -4.551 213 2HG1 ILE 28 2HG1 ILE 28 -4.108 -2.362 -5.047 214 1HG2 ILE 28 1HG2 ILE 28 -1.777 -5.986 -5.301 215 2HG2 ILE 28 2HG2 ILE 28 -3.243 -5.704 -6.259 216 3HG2 ILE 28 3HG2 ILE 28 -1.718 -4.879 -6.649 217 1HD1 ILE 28 1HD1 ILE 28 -2.092 -2.872 -7.287 218 2HD1 ILE 28 2HD1 ILE 28 -3.439 -1.753 -7.415 219 3HD1 ILE 28 3HD1 ILE 28 -2.183 -1.498 -6.174 220 H ASN 29 H ASN 29 -1.412 -4.612 -2.243 221 HA ASN 29 HA ASN 29 -0.740 -7.345 -2.369 222 1HB ASN 29 1HB ASN 29 0.431 -5.092 -1.321 223 2HB ASN 29 2HB ASN 29 -0.046 -5.912 0.158 224 1HD2 ASN 29 1HD2 ASN 29 1.924 -6.722 0.898 225 2HD2 ASN 29 2HD2 ASN 29 2.983 -7.689 -0.137 226 H MET 30 H MET 30 -2.766 -5.646 0.021 227 HA MET 30 HA MET 30 -3.351 -7.905 1.680 228 1HB MET 30 1HB MET 30 -3.638 -5.331 2.124 229 2HB MET 30 2HB MET 30 -5.203 -5.544 1.335 230 1HG MET 30 1HG MET 30 -5.098 -7.661 3.165 231 2HG MET 30 2HG MET 30 -4.241 -6.378 4.006 232 1HE MET 30 1HE MET 30 -7.072 -3.546 3.929 233 2HE MET 30 2HE MET 30 -5.480 -3.921 4.605 234 H LEU 31 H LEU 31 -4.942 -6.669 -1.304 235 HA LEU 31 HA LEU 31 -7.170 -8.501 -1.192 236 1HB LEU 31 1HB LEU 31 -5.834 -6.749 -3.280 237 2HB LEU 31 2HB LEU 31 -7.119 -7.835 -3.723 238 HG LEU 31 HG LEU 31 -7.429 -5.713 -1.555 239 1HD1 LEU 31 1HD1 LEU 31 -6.889 -4.690 -3.746 240 2HD1 LEU 31 2HD1 LEU 31 -8.241 -5.583 -4.492 241 3HD1 LEU 31 3HD1 LEU 31 -8.549 -4.367 -3.243 242 1HD2 LEU 31 1HD2 LEU 31 -9.137 -7.338 -1.274 243 2HD2 LEU 31 2HD2 LEU 31 -9.900 -6.059 -2.231 244 3HD2 LEU 31 3HD2 LEU 31 -9.351 -7.556 -3.027 245 H THR 32 H THR 32 -3.863 -8.736 -2.323 246 HA THR 32 HA THR 32 -4.324 -11.428 -3.481 247 HB THR 32 HB THR 32 -1.960 -11.298 -4.148 248 HG1 THR 32 1HG THR 32 -1.511 -9.717 -2.295 249 1HG2 THR 32 1HG2 THR 32 -4.074 -9.474 -5.065 250 2HG2 THR 32 2HG2 THR 32 -2.468 -8.797 -5.331 251 3HG2 THR 32 3HG2 THR 32 -2.871 -10.393 -5.990 252 H ARG 33 H ARG 33 -3.550 -10.232 -0.428 253 HA ARG 33 HA ARG 33 -1.934 -12.286 0.686 254 1HB ARG 33 1HB ARG 33 -3.674 -10.128 1.687 255 2HB ARG 33 2HB ARG 33 -3.831 -11.559 2.658 256 1HG ARG 33 1HG ARG 33 -1.041 -11.235 2.370 257 2HG ARG 33 2HG ARG 33 -1.665 -9.596 2.487 258 1HD ARG 33 1HD ARG 33 -1.759 -9.835 4.708 259 2HD ARG 33 2HD ARG 33 -3.068 -11.002 4.517 260 HE ARG 33 HE ARG 33 -0.768 -12.483 4.085 261 1HH1 ARG 33 2HH2 ARG 33 -1.847 -10.503 6.747 262 2HH1 ARG 33 1HH2 ARG 33 -0.982 -11.406 7.953 263 1HH2 ARG 33 2HH1 ARG 33 0.429 -13.585 5.604 264 2HH2 ARG 33 1HH1 ARG 33 0.274 -13.186 7.287 265 HA PRO 34 HA PRO 34 -5.707 -14.920 1.717 266 1HB PRO 34 1HB PRO 34 -8.247 -14.340 0.793 267 2HB PRO 34 2HB PRO 34 -7.550 -13.721 2.309 268 1HG PRO 34 1HG PRO 34 -7.885 -12.295 -0.316 269 2HG PRO 34 2HG PRO 34 -7.993 -11.654 1.353 270 1HD PRO 34 1HD PRO 34 -5.783 -11.447 -0.350 271 2HD PRO 34 2HD PRO 34 -5.759 -11.236 1.423 272 H ARG 35 H ARG 35 -4.217 -15.896 0.158 273 HA ARG 35 HA ARG 35 -5.592 -17.413 -1.884 274 1HB ARG 35 1HB ARG 35 -4.305 -14.911 -2.668 275 2HB ARG 35 2HB ARG 35 -3.496 -16.249 -3.461 276 1HG ARG 35 1HG ARG 35 -6.532 -16.117 -3.446 277 2HG ARG 35 2HG ARG 35 -5.603 -15.135 -4.563 278 1HD ARG 35 1HD ARG 35 -4.676 -17.939 -4.526 279 2HD ARG 35 2HD ARG 35 -6.400 -17.808 -4.884 280 HE ARG 35 HE ARG 35 -4.694 -15.955 -6.380 281 1HH1 ARG 35 2HH2 ARG 35 -6.035 -19.206 -6.468 282 2HH1 ARG 35 1HH2 ARG 35 -6.144 -19.204 -8.209 283 1HH2 ARG 35 2HH1 ARG 35 -4.847 -16.026 -8.618 284 2HH2 ARG 35 1HH1 ARG 35 -5.359 -17.482 -9.398 285 H TYR 36 H TYR 36 -4.914 -19.027 -0.628 286 HA TYR 36 HA TYR 36 -2.058 -19.880 -0.908 287 1HB TYR 36 1HB TYR 36 -3.752 -19.647 1.497 288 2HB TYR 36 2HB TYR 36 -3.111 -21.259 1.309 289 HD1 TYR 36 1HD TYR 36 -0.450 -21.098 0.346 290 HD2 TYR 36 2HD TYR 36 -2.482 -18.444 3.078 291 HE1 TYR 36 1HE TYR 36 1.735 -20.445 1.350 292 HE2 TYR 36 2HE TYR 36 -0.304 -17.846 4.119 293 HH TYR 36 HH TYR 36 2.089 -18.938 4.303 294 1HN NH2 37 1HN NH2 37 -5.364 -21.399 -0.270 295 2HN NH2 37 2HN NH2 37 -4.977 -22.715 -1.362 Start of MODEL 3 1 1H ALA 1 1H ALA 1 -22.976 29.736 11.822 2 2H ALA 1 2H ALA 1 -23.690 31.184 12.111 3 3H ALA 1 3H ALA 1 -24.318 29.817 12.776 4 HA ALA 1 HA ALA 1 -25.217 29.068 10.849 5 1HB ALA 1 1HB ALA 1 -26.751 30.711 10.954 6 2HB ALA 1 2HB ALA 1 -25.532 31.988 11.219 7 3HB ALA 1 3HB ALA 1 -25.897 31.417 9.575 8 HA PRO 2 HA PRO 2 -22.598 30.247 7.119 9 1HB PRO 2 1HB PRO 2 -20.630 32.139 7.212 10 2HB PRO 2 2HB PRO 2 -22.343 32.528 6.862 11 1HG PRO 2 1HG PRO 2 -20.807 32.968 9.398 12 2HG PRO 2 2HG PRO 2 -22.155 33.915 8.704 13 1HD PRO 2 1HD PRO 2 -22.281 31.927 10.734 14 2HD PRO 2 2HD PRO 2 -23.674 32.701 9.908 15 H LEU 3 H LEU 3 -22.245 28.208 8.358 16 HA LEU 3 HA LEU 3 -19.856 27.560 9.760 17 1HB LEU 3 1HB LEU 3 -21.602 25.988 7.816 18 2HB LEU 3 2HB LEU 3 -20.122 25.313 8.441 19 HG LEU 3 HG LEU 3 -21.452 26.335 10.737 20 1HD1 LEU 3 1HD1 LEU 3 -23.630 25.592 10.760 21 2HD1 LEU 3 2HD1 LEU 3 -23.521 26.221 9.109 22 3HD1 LEU 3 3HD1 LEU 3 -23.399 24.474 9.400 23 1HD2 LEU 3 1HD2 LEU 3 -21.114 23.500 9.682 24 2HD2 LEU 3 2HD2 LEU 3 -20.022 24.382 10.759 25 3HD2 LEU 3 3HD2 LEU 3 -21.635 23.905 11.329 26 H GLU 4 H GLU 4 -17.856 26.781 9.090 27 HA GLU 4 HA GLU 4 -16.464 28.361 7.359 28 1HB GLU 4 1HB GLU 4 -14.687 26.663 7.446 29 2HB GLU 4 2HB GLU 4 -15.422 26.926 9.026 30 1HG GLU 4 1HG GLU 4 -16.708 24.829 8.803 31 2HG GLU 4 2HG GLU 4 -16.096 24.598 7.158 32 HA PRO 5 HA PRO 5 -17.435 27.039 3.282 33 1HB PRO 5 1HB PRO 5 -15.100 27.622 1.868 34 2HB PRO 5 2HB PRO 5 -16.326 28.809 2.378 35 1HG PRO 5 1HG PRO 5 -13.634 28.270 3.560 36 2HG PRO 5 2HG PRO 5 -14.598 29.780 3.548 37 1HD PRO 5 1HD PRO 5 -14.330 27.936 5.680 38 2HD PRO 5 2HD PRO 5 -15.521 29.269 5.579 39 H VAL 6 H VAL 6 -15.603 25.263 5.196 40 HA VAL 6 HA VAL 6 -14.523 23.264 5.271 41 HB VAL 6 HB VAL 6 -16.428 22.634 2.977 42 1HG1 VAL 6 1HG1 VAL 6 -14.927 20.851 4.927 43 2HG1 VAL 6 2HG1 VAL 6 -16.422 20.325 4.124 44 3HG1 VAL 6 3HG1 VAL 6 -15.018 20.731 3.151 45 1HG2 VAL 6 1HG2 VAL 6 -17.605 23.598 4.939 46 2HG2 VAL 6 2HG2 VAL 6 -17.981 21.901 4.744 47 3HG2 VAL 6 3HG2 VAL 6 -16.822 22.411 6.001 48 H TYR 7 H TYR 7 -13.606 25.379 3.303 49 HA TYR 7 HA TYR 7 -11.416 23.933 1.953 50 1HB TYR 7 1HB TYR 7 -13.646 25.478 0.601 51 2HB TYR 7 2HB TYR 7 -12.068 25.322 -0.145 52 HD1 TYR 7 1HD TYR 7 -15.249 23.873 -0.102 53 HD2 TYR 7 2HD TYR 7 -11.068 22.788 -0.037 54 HE1 TYR 7 1HE TYR 7 -15.806 21.617 -1.019 55 HE2 TYR 7 2HE TYR 7 -11.641 20.535 -0.892 56 HH TYR 7 HH TYR 7 -13.458 19.023 -1.117 57 HA PRO 8 HA PRO 8 -10.010 27.958 3.692 58 1HB PRO 8 1HB PRO 8 -7.527 27.024 4.505 59 2HB PRO 8 2HB PRO 8 -9.006 27.077 5.499 60 1HG PRO 8 1HG PRO 8 -7.703 24.723 4.221 61 2HG PRO 8 2HG PRO 8 -8.770 24.797 5.652 62 1HD PRO 8 1HD PRO 8 -9.460 24.030 3.004 63 2HD PRO 8 2HD PRO 8 -10.587 24.318 4.358 64 H GLY 9 H GLY 9 -9.113 25.950 1.140 65 1HA GLY 9 1HA GLY 9 -8.539 27.369 -0.923 66 2HA GLY 9 2HA GLY 9 -7.105 27.832 -0.005 67 H ASP 10 H ASP 10 -8.270 25.703 -2.244 68 HA ASP 10 HA ASP 10 -7.611 23.807 -3.242 69 1HB ASP 10 1HB ASP 10 -5.409 25.030 -3.193 70 2HB ASP 10 2HB ASP 10 -4.972 24.080 -1.766 71 H ASN 11 H ASN 11 -6.685 21.503 -2.795 72 HA ASN 11 HA ASN 11 -6.877 20.540 -0.052 73 1HB ASN 11 1HB ASN 11 -9.251 20.566 -0.501 74 2HB ASN 11 2HB ASN 11 -9.011 19.684 -2.022 75 1HD2 ASN 11 1HD2 ASN 11 -10.263 17.820 -1.450 76 2HD2 ASN 11 2HD2 ASN 11 -9.738 16.805 -0.104 77 H ALA 12 H ALA 12 -4.619 20.341 -0.992 78 HA ALA 12 HA ALA 12 -4.245 17.559 -1.722 79 1HB ALA 12 1HB ALA 12 -2.995 17.956 -3.763 80 2HB ALA 12 2HB ALA 12 -4.564 18.763 -3.945 81 3HB ALA 12 3HB ALA 12 -3.120 19.724 -3.562 82 H THR 13 H THR 13 -1.882 17.014 -1.678 83 HA THR 13 HA THR 13 0.036 18.802 -0.583 84 HB THR 13 HB THR 13 -1.007 18.882 1.479 85 HG1 THR 13 1HG THR 13 0.222 17.558 2.839 86 1HG2 THR 13 1HG2 THR 13 -2.141 17.243 2.680 87 2HG2 THR 13 2HG2 THR 13 -2.663 16.880 1.032 88 3HG2 THR 13 3HG2 THR 13 -1.364 15.931 1.790 89 HA PRO 14 HA PRO 14 2.446 15.358 -2.062 90 1HB PRO 14 1HB PRO 14 4.900 15.929 -0.905 91 2HB PRO 14 2HB PRO 14 4.251 16.695 -2.377 92 1HG PRO 14 1HG PRO 14 4.443 17.816 0.382 93 2HG PRO 14 2HG PRO 14 4.448 18.663 -1.191 94 1HD PRO 14 1HD PRO 14 2.287 18.388 0.593 95 2HD PRO 14 2HD PRO 14 2.180 18.960 -1.088 96 H GLU 15 H GLU 15 1.650 15.910 1.225 97 HA GLU 15 HA GLU 15 2.751 13.305 2.061 98 1HB GLU 15 1HB GLU 15 2.527 15.796 3.342 99 2HB GLU 15 2HB GLU 15 1.212 14.882 4.059 100 1HG GLU 15 1HG GLU 15 2.630 13.454 5.176 101 2HG GLU 15 2HG GLU 15 3.816 13.400 3.876 102 H GLN 16 H GLN 16 -0.166 14.416 0.771 103 HA GLN 16 HA GLN 16 -1.664 12.096 1.975 104 1HB GLN 16 1HB GLN 16 -2.753 14.290 2.213 105 2HB GLN 16 2HB GLN 16 -2.694 14.506 0.456 106 1HG GLN 16 1HG GLN 16 -4.905 13.913 1.044 107 2HG GLN 16 2HG GLN 16 -4.218 12.516 0.235 108 1HE2 GLN 16 1HE2 GLN 16 -5.909 13.589 3.020 109 2HE2 GLN 16 2HE2 GLN 16 -5.596 12.194 4.028 110 H MET 17 H MET 17 -0.435 13.510 -1.036 111 HA MET 17 HA MET 17 -1.720 11.671 -2.851 112 1HB MET 17 1HB MET 17 0.216 13.901 -2.921 113 2HB MET 17 2HB MET 17 0.719 12.608 -3.982 114 1HG MET 17 1HG MET 17 -2.179 13.444 -4.033 115 2HG MET 17 2HG MET 17 -0.983 14.510 -4.770 116 1HE MET 17 1HE MET 17 -2.863 12.510 -7.695 117 2HE MET 17 2HE MET 17 -3.512 13.035 -6.125 118 H ALA 18 H ALA 18 1.502 11.670 -1.202 119 HA ALA 18 HA ALA 18 2.328 9.206 -2.414 120 1HB ALA 18 1HB ALA 18 4.235 9.601 -1.260 121 2HB ALA 18 2HB ALA 18 3.520 11.150 -0.809 122 3HB ALA 18 3HB ALA 18 3.401 9.768 0.294 123 H ARG 19 H ARG 19 0.101 9.931 0.106 124 HA ARG 19 HA ARG 19 0.164 7.227 1.306 125 1HB ARG 19 1HB ARG 19 -0.610 9.667 2.419 126 2HB ARG 19 2HB ARG 19 -2.153 8.994 1.950 127 1HG ARG 19 1HG ARG 19 -1.749 8.201 4.174 128 2HG ARG 19 2HG ARG 19 -1.523 6.828 3.095 129 1HD ARG 19 1HD ARG 19 0.262 6.651 4.610 130 2HD ARG 19 2HD ARG 19 1.022 7.353 3.197 131 HE ARG 19 HE ARG 19 0.433 8.665 5.784 132 1HH1 ARG 19 2HH2 ARG 19 1.588 9.214 2.549 133 2HH1 ARG 19 1HH2 ARG 19 1.743 10.905 2.930 134 1HH2 ARG 19 2HH1 ARG 19 1.262 10.729 6.235 135 2HH2 ARG 19 1HH1 ARG 19 1.900 11.645 4.913 136 H TYR 20 H TYR 20 -2.152 9.138 -0.665 137 HA TYR 20 HA TYR 20 -4.150 7.246 -0.994 138 1HB TYR 20 1HB TYR 20 -3.004 9.562 -2.519 139 2HB TYR 20 2HB TYR 20 -3.909 8.449 -3.484 140 HD1 TYR 20 1HD TYR 20 -6.244 7.634 -2.185 141 HD2 TYR 20 2HD TYR 20 -4.243 11.447 -1.897 142 HE1 TYR 20 1HE TYR 20 -8.389 8.709 -1.592 143 HE2 TYR 20 2HE TYR 20 -6.433 12.532 -1.327 144 HH TYR 20 HH TYR 20 -9.477 10.750 -1.366 145 H TYR 21 H TYR 21 -1.132 7.554 -2.875 146 HA TYR 21 HA TYR 21 -1.629 5.195 -4.497 147 1HB TYR 21 1HB TYR 21 0.651 7.117 -4.039 148 2HB TYR 21 2HB TYR 21 0.937 5.605 -4.882 149 HD1 TYR 21 1HD TYR 21 1.352 6.159 -7.075 150 HD2 TYR 21 2HD TYR 21 -2.073 7.940 -5.132 151 HE1 TYR 21 1HE TYR 21 0.642 7.197 -9.230 152 HE2 TYR 21 2HE TYR 21 -2.782 8.929 -7.269 153 HH TYR 21 HH TYR 21 -2.154 9.376 -9.428 154 H SER 22 H SER 22 0.414 5.822 -1.587 155 HA SER 22 HA SER 22 1.596 3.215 -1.452 156 1HB SER 22 1HB SER 22 0.992 5.331 0.625 157 2HB SER 22 2HB SER 22 1.653 3.761 1.089 158 HG SER 22 HG SER 22 2.757 5.690 -0.663 159 H ALA 23 H ALA 23 -1.530 4.450 -0.184 160 HA ALA 23 HA ALA 23 -2.287 2.018 1.112 161 1HB ALA 23 1HB ALA 23 -3.314 4.400 1.340 162 2HB ALA 23 2HB ALA 23 -4.243 3.985 -0.120 163 3HB ALA 23 3HB ALA 23 -4.403 3.003 1.352 164 H LEU 24 H LEU 24 -2.630 3.175 -2.279 165 HA LEU 24 HA LEU 24 -4.245 0.998 -3.188 166 1HB LEU 24 1HB LEU 24 -2.840 3.232 -4.355 167 2HB LEU 24 2HB LEU 24 -2.336 1.805 -5.249 168 HG LEU 24 HG LEU 24 -5.217 2.626 -4.728 169 1HD1 LEU 24 1HD1 LEU 24 -3.784 4.156 -6.251 170 2HD1 LEU 24 2HD1 LEU 24 -3.776 2.811 -7.402 171 3HD1 LEU 24 3HD1 LEU 24 -5.303 3.549 -6.899 172 1HD2 LEU 24 1HD2 LEU 24 -4.327 0.670 -6.880 173 2HD2 LEU 24 2HD2 LEU 24 -4.638 0.103 -5.238 174 3HD2 LEU 24 3HD2 LEU 24 -5.920 0.898 -6.144 175 H ARG 25 H ARG 25 -0.681 1.350 -3.033 176 HA ARG 25 HA ARG 25 -0.177 -1.293 -4.010 177 1HB ARG 25 1HB ARG 25 1.460 0.820 -3.462 178 2HB ARG 25 2HB ARG 25 1.736 -0.109 -1.989 179 1HG ARG 25 1HG ARG 25 3.391 -0.697 -3.651 180 2HG ARG 25 2HG ARG 25 2.348 -2.100 -3.392 181 1HD ARG 25 1HD ARG 25 1.299 -1.867 -5.506 182 2HD ARG 25 2HD ARG 25 1.643 -0.140 -5.592 183 HE ARG 25 HE ARG 25 3.588 -0.589 -6.677 184 1HH1 ARG 25 2HH2 ARG 25 2.727 -3.528 -5.010 185 2HH1 ARG 25 1HH2 ARG 25 4.044 -4.443 -5.691 186 1HH2 ARG 25 2HH1 ARG 25 5.350 -1.755 -7.472 187 2HH2 ARG 25 1HH1 ARG 25 5.550 -3.406 -7.028 188 H ARG 26 H ARG 26 -0.525 -0.146 -0.672 189 HA ARG 26 HA ARG 26 -0.118 -2.715 0.566 190 1HB ARG 26 1HB ARG 26 -0.319 -0.198 1.567 191 2HB ARG 26 2HB ARG 26 -1.988 -0.692 1.808 192 1HG ARG 26 1HG ARG 26 -1.309 -1.652 3.736 193 2HG ARG 26 2HG ARG 26 -0.575 -2.917 2.770 194 1HD ARG 26 1HD ARG 26 1.291 -0.692 2.840 195 2HD ARG 26 2HD ARG 26 0.669 -0.917 4.462 196 HE ARG 26 HE ARG 26 1.791 -2.923 4.640 197 1HH1 ARG 26 2HH2 ARG 26 1.882 -1.973 1.294 198 2HH1 ARG 26 1HH2 ARG 26 3.068 -3.188 0.852 199 1HH2 ARG 26 2HH1 ARG 26 3.330 -4.471 4.045 200 2HH2 ARG 26 1HH1 ARG 26 3.843 -4.609 2.405 201 H TYR 27 H TYR 27 -3.132 -1.076 -0.446 202 HA TYR 27 HA TYR 27 -4.982 -3.009 0.404 203 1HB TYR 27 1HB TYR 27 -5.481 -0.684 -0.275 204 2HB TYR 27 2HB TYR 27 -5.039 -1.060 -1.938 205 HD1 TYR 27 1HD TYR 27 -6.876 -1.162 -3.346 206 HD2 TYR 27 2HD TYR 27 -7.257 -2.581 0.709 207 HE1 TYR 27 1HE TYR 27 -9.268 -1.751 -3.759 208 HE2 TYR 27 2HE TYR 27 -9.613 -3.194 0.288 209 HH TYR 27 HH TYR 27 -11.031 -3.754 -1.562 210 H ILE 28 H ILE 28 -3.367 -2.647 -2.797 211 HA ILE 28 HA ILE 28 -4.518 -4.997 -3.959 212 HB ILE 28 HB ILE 28 -1.965 -3.490 -4.566 213 2HG1 ILE 28 2HG1 ILE 28 -3.137 -2.242 -6.141 214 1HG2 ILE 28 1HG2 ILE 28 -2.091 -4.625 -6.818 215 2HG2 ILE 28 2HG2 ILE 28 -1.672 -5.708 -5.486 216 3HG2 ILE 28 3HG2 ILE 28 -3.317 -5.718 -6.142 217 1HD1 ILE 28 1HD1 ILE 28 -5.498 -4.156 -6.002 218 2HD1 ILE 28 2HD1 ILE 28 -5.473 -2.595 -6.850 219 3HD1 ILE 28 3HD1 ILE 28 -4.417 -3.901 -7.398 220 H ASN 29 H ASN 29 -1.338 -4.562 -2.266 221 HA ASN 29 HA ASN 29 -0.595 -7.318 -2.332 222 1HB ASN 29 1HB ASN 29 0.227 -4.892 -0.830 223 2HB ASN 29 2HB ASN 29 0.370 -6.356 0.113 224 1HD2 ASN 29 1HD2 ASN 29 2.362 -4.465 -1.477 225 2HD2 ASN 29 2HD2 ASN 29 3.428 -5.785 -2.026 226 H MET 30 H MET 30 -2.772 -5.612 -0.083 227 HA MET 30 HA MET 30 -3.195 -7.906 1.635 228 1HB MET 30 1HB MET 30 -4.349 -5.162 1.288 229 2HB MET 30 2HB MET 30 -5.411 -6.356 2.034 230 1HG MET 30 1HG MET 30 -3.784 -6.852 3.751 231 2HG MET 30 2HG MET 30 -2.544 -5.896 2.934 232 1HE MET 30 1HE MET 30 -6.043 -4.337 5.493 233 2HE MET 30 2HE MET 30 -6.218 -5.608 4.264 234 H LEU 31 H LEU 31 -4.954 -6.681 -1.265 235 HA LEU 31 HA LEU 31 -7.061 -8.597 -1.186 236 1HB LEU 31 1HB LEU 31 -5.771 -6.819 -3.278 237 2HB LEU 31 2HB LEU 31 -7.004 -7.949 -3.732 238 HG LEU 31 HG LEU 31 -7.437 -5.931 -1.501 239 1HD1 LEU 31 1HD1 LEU 31 -8.524 -4.504 -3.137 240 2HD1 LEU 31 2HD1 LEU 31 -6.830 -4.740 -3.575 241 3HD1 LEU 31 3HD1 LEU 31 -8.115 -5.614 -4.455 242 1HD2 LEU 31 1HD2 LEU 31 -9.825 -6.575 -2.969 243 2HD2 LEU 31 2HD2 LEU 31 -9.032 -8.102 -2.557 244 3HD2 LEU 31 3HD2 LEU 31 -9.423 -6.943 -1.281 245 H THR 32 H THR 32 -3.800 -8.751 -2.486 246 HA THR 32 HA THR 32 -4.318 -11.482 -3.545 247 HB THR 32 HB THR 32 -2.954 -9.684 -4.714 248 HG1 THR 32 1HG THR 32 -1.727 -11.259 -5.652 249 1HG2 THR 32 1HG2 THR 32 -0.465 -10.795 -3.517 250 2HG2 THR 32 2HG2 THR 32 -0.814 -9.179 -4.174 251 3HG2 THR 32 3HG2 THR 32 -1.306 -9.601 -2.535 252 H ARG 33 H ARG 33 -3.107 -10.076 -0.711 253 HA ARG 33 HA ARG 33 -2.299 -10.727 1.261 254 1HB ARG 33 1HB ARG 33 -3.952 -12.488 1.301 255 2HB ARG 33 2HB ARG 33 -2.959 -13.522 0.277 256 1HG ARG 33 1HG ARG 33 -1.227 -13.532 2.179 257 2HG ARG 33 2HG ARG 33 -2.508 -12.821 3.175 258 1HD ARG 33 1HD ARG 33 -3.611 -15.091 1.752 259 2HD ARG 33 2HD ARG 33 -2.029 -15.564 2.354 260 HE ARG 33 HE ARG 33 -2.823 -15.532 4.518 261 1HH1 ARG 33 2HH2 ARG 33 -5.184 -13.876 2.540 262 2HH1 ARG 33 1HH2 ARG 33 -6.352 -13.732 3.829 263 1HH2 ARG 33 2HH1 ARG 33 -4.324 -15.295 6.183 264 2HH2 ARG 33 1HH1 ARG 33 -5.849 -14.533 5.845 265 HA PRO 34 HA PRO 34 2.020 -11.645 0.248 266 1HB PRO 34 1HB PRO 34 3.160 -11.613 2.746 267 2HB PRO 34 2HB PRO 34 2.676 -10.164 1.837 268 1HG PRO 34 1HG PRO 34 1.274 -11.479 4.138 269 2HG PRO 34 2HG PRO 34 1.383 -9.746 3.713 270 1HD PRO 34 1HD PRO 34 -0.758 -11.478 3.167 271 2HD PRO 34 2HD PRO 34 -0.515 -9.880 2.421 272 H ARG 35 H ARG 35 0.468 -13.761 -0.144 273 HA ARG 35 HA ARG 35 1.174 -16.104 1.475 274 1HB ARG 35 1HB ARG 35 -0.896 -15.999 0.140 275 2HB ARG 35 2HB ARG 35 0.028 -15.887 -1.356 276 1HG ARG 35 1HG ARG 35 0.664 -18.113 -1.322 277 2HG ARG 35 2HG ARG 35 0.593 -18.245 0.442 278 1HD ARG 35 1HD ARG 35 -1.732 -18.441 0.501 279 2HD ARG 35 2HD ARG 35 -1.938 -17.893 -1.178 280 HE ARG 35 HE ARG 35 -0.376 -20.181 -1.382 281 1HH1 ARG 35 2HH2 ARG 35 -3.540 -19.567 -0.006 282 2HH1 ARG 35 1HH2 ARG 35 -4.113 -21.180 -0.346 283 1HH2 ARG 35 2HH1 ARG 35 -1.179 -22.273 -1.793 284 2HH2 ARG 35 1HH1 ARG 35 -2.751 -22.733 -1.242 285 H TYR 36 H TYR 36 2.865 -14.279 -0.840 286 HA TYR 36 HA TYR 36 4.884 -16.429 -1.264 287 1HB TYR 36 1HB TYR 36 3.903 -14.273 -3.167 288 2HB TYR 36 2HB TYR 36 5.337 -15.253 -3.438 289 HD1 TYR 36 1HD TYR 36 5.189 -17.584 -4.121 290 HD2 TYR 36 2HD TYR 36 1.627 -15.317 -3.260 291 HE1 TYR 36 1HE TYR 36 3.799 -19.351 -5.205 292 HE2 TYR 36 2HE TYR 36 0.241 -17.070 -4.354 293 HH TYR 36 HH TYR 36 0.450 -18.917 -5.976 294 1HN NH2 37 1HN NH2 37 6.845 -15.960 -0.307 295 2HN NH2 37 2HN NH2 37 7.354 -14.309 0.006 Start of MODEL 4 1 1H ALA 1 1H ALA 1 -12.544 11.007 15.766 2 2H ALA 1 2H ALA 1 -13.004 10.148 14.449 3 3H ALA 1 3H ALA 1 -12.284 9.376 15.725 4 HA ALA 1 HA ALA 1 -10.229 10.551 15.324 5 1HB ALA 1 1HB ALA 1 -11.456 8.909 13.089 6 2HB ALA 1 2HB ALA 1 -9.815 9.557 12.949 7 3HB ALA 1 3HB ALA 1 -10.213 8.457 14.280 8 HA PRO 2 HA PRO 2 -10.555 14.371 13.097 9 1HB PRO 2 1HB PRO 2 -7.937 14.848 12.399 10 2HB PRO 2 2HB PRO 2 -8.590 15.035 14.056 11 1HG PRO 2 1HG PRO 2 -6.908 12.820 12.931 12 2HG PRO 2 2HG PRO 2 -6.959 13.468 14.594 13 1HD PRO 2 1HD PRO 2 -8.224 11.124 13.648 14 2HD PRO 2 2HD PRO 2 -8.579 11.949 15.194 15 H LEU 3 H LEU 3 -11.469 14.559 11.161 16 HA LEU 3 HA LEU 3 -10.029 14.052 8.718 17 1HB LEU 3 1HB LEU 3 -10.950 11.769 9.290 18 2HB LEU 3 2HB LEU 3 -12.567 12.453 9.308 19 HG LEU 3 HG LEU 3 -12.316 13.033 6.873 20 1HD1 LEU 3 1HD1 LEU 3 -9.911 13.241 6.636 21 2HD1 LEU 3 2HD1 LEU 3 -9.655 11.572 7.196 22 3HD1 LEU 3 3HD1 LEU 3 -10.433 11.888 5.630 23 1HD2 LEU 3 1HD2 LEU 3 -12.403 10.650 6.085 24 2HD2 LEU 3 2HD2 LEU 3 -11.860 10.135 7.697 25 3HD2 LEU 3 3HD2 LEU 3 -13.424 10.973 7.500 26 H GLU 4 H GLU 4 -10.513 15.928 7.635 27 HA GLU 4 HA GLU 4 -12.782 17.555 8.301 28 1HB GLU 4 1HB GLU 4 -10.345 17.766 6.711 29 2HB GLU 4 2HB GLU 4 -11.701 18.417 5.812 30 1HG GLU 4 1HG GLU 4 -11.961 20.218 7.191 31 2HG GLU 4 2HG GLU 4 -11.696 19.289 8.654 32 HA PRO 5 HA PRO 5 -15.438 15.157 5.552 33 1HB PRO 5 1HB PRO 5 -17.878 16.258 6.311 34 2HB PRO 5 2HB PRO 5 -17.016 14.976 7.205 35 1HG PRO 5 1HG PRO 5 -17.252 17.891 7.854 36 2HG PRO 5 2HG PRO 5 -17.025 16.492 8.943 37 1HD PRO 5 1HD PRO 5 -15.023 18.292 8.036 38 2HD PRO 5 2HD PRO 5 -14.773 16.758 8.904 39 H VAL 6 H VAL 6 -14.613 18.286 5.347 40 HA VAL 6 HA VAL 6 -15.321 18.636 2.610 41 HB VAL 6 HB VAL 6 -17.471 19.256 3.927 42 1HG1 VAL 6 1HG1 VAL 6 -15.962 20.791 5.562 43 2HG1 VAL 6 2HG1 VAL 6 -16.421 22.013 4.360 44 3HG1 VAL 6 3HG1 VAL 6 -17.662 21.096 5.221 45 1HG2 VAL 6 1HG2 VAL 6 -18.088 20.949 2.386 46 2HG2 VAL 6 2HG2 VAL 6 -16.406 21.388 2.053 47 3HG2 VAL 6 3HG2 VAL 6 -17.040 19.803 1.549 48 H TYR 7 H TYR 7 -14.398 20.789 1.840 49 HA TYR 7 HA TYR 7 -12.608 22.198 1.643 50 1HB TYR 7 1HB TYR 7 -14.216 22.901 3.909 51 2HB TYR 7 2HB TYR 7 -12.588 23.330 4.302 52 HD1 TYR 7 1HD TYR 7 -15.251 23.773 1.737 53 HD2 TYR 7 2HD TYR 7 -11.535 25.247 3.363 54 HE1 TYR 7 1HE TYR 7 -15.477 25.839 0.373 55 HE2 TYR 7 2HE TYR 7 -11.787 27.339 2.020 56 HH TYR 7 HH TYR 7 -14.322 27.773 -0.398 57 HA PRO 8 HA PRO 8 -9.446 19.459 3.633 58 1HB PRO 8 1HB PRO 8 -7.945 18.930 1.379 59 2HB PRO 8 2HB PRO 8 -9.377 17.996 1.877 60 1HG PRO 8 1HG PRO 8 -9.138 20.072 -0.274 61 2HG PRO 8 2HG PRO 8 -10.177 18.620 -0.211 62 1HD PRO 8 1HD PRO 8 -10.955 21.268 0.355 63 2HD PRO 8 2HD PRO 8 -11.870 19.800 0.798 64 H GLY 9 H GLY 9 -9.451 22.512 2.352 65 1HA GLY 9 1HA GLY 9 -8.192 24.336 3.075 66 2HA GLY 9 2HA GLY 9 -6.924 23.250 3.653 67 H ASP 10 H ASP 10 -6.172 21.839 1.544 68 HA ASP 10 HA ASP 10 -5.378 23.793 -0.592 69 1HB ASP 10 1HB ASP 10 -3.622 22.679 1.109 70 2HB ASP 10 2HB ASP 10 -3.713 21.353 -0.046 71 H ASN 11 H ASN 11 -4.676 22.520 -2.617 72 HA ASN 11 HA ASN 11 -6.988 21.209 -3.788 73 1HB ASN 11 1HB ASN 11 -4.120 21.697 -4.652 74 2HB ASN 11 2HB ASN 11 -5.198 20.688 -5.621 75 1HD2 ASN 11 1HD2 ASN 11 -4.012 23.742 -5.557 76 2HD2 ASN 11 2HD2 ASN 11 -5.399 24.486 -6.357 77 H ALA 12 H ALA 12 -3.794 19.824 -3.732 78 HA ALA 12 HA ALA 12 -4.689 17.282 -2.509 79 1HB ALA 12 1HB ALA 12 -3.334 16.160 -4.487 80 2HB ALA 12 2HB ALA 12 -5.052 16.554 -4.663 81 3HB ALA 12 3HB ALA 12 -3.819 17.618 -5.374 82 H THR 13 H THR 13 -3.496 17.891 -0.755 83 HA THR 13 HA THR 13 -0.869 18.855 -0.704 84 HB THR 13 HB THR 13 -2.169 18.972 1.258 85 HG1 THR 13 1HG THR 13 -0.213 18.817 2.042 86 1HG2 THR 13 1HG2 THR 13 -1.999 15.981 1.589 87 2HG2 THR 13 2HG2 THR 13 -2.912 17.109 2.588 88 3HG2 THR 13 3HG2 THR 13 -3.464 16.759 0.943 89 HA PRO 14 HA PRO 14 1.456 15.422 -2.161 90 1HB PRO 14 1HB PRO 14 3.969 16.000 -1.115 91 2HB PRO 14 2HB PRO 14 3.247 16.749 -2.565 92 1HG PRO 14 1HG PRO 14 3.531 17.890 0.181 93 2HG PRO 14 2HG PRO 14 3.499 18.729 -1.398 94 1HD PRO 14 1HD PRO 14 1.398 18.512 0.429 95 2HD PRO 14 2HD PRO 14 1.206 18.996 -1.266 96 H GLU 15 H GLU 15 1.052 16.045 1.222 97 HA GLU 15 HA GLU 15 2.229 13.502 2.087 98 1HB GLU 15 1HB GLU 15 1.652 16.010 3.344 99 2HB GLU 15 2HB GLU 15 0.545 14.857 4.089 100 1HG GLU 15 1HG GLU 15 2.530 13.306 4.439 101 2HG GLU 15 2HG GLU 15 3.576 14.601 3.847 102 H GLN 16 H GLN 16 -0.770 14.463 0.832 103 HA GLN 16 HA GLN 16 -2.144 12.094 2.009 104 1HB GLN 16 1HB GLN 16 -3.305 14.300 2.092 105 2HB GLN 16 2HB GLN 16 -3.298 14.349 0.316 106 1HG GLN 16 1HG GLN 16 -5.458 13.655 1.091 107 2HG GLN 16 2HG GLN 16 -4.700 12.251 0.344 108 1HE2 GLN 16 1HE2 GLN 16 -3.856 10.538 1.825 109 2HE2 GLN 16 2HE2 GLN 16 -4.503 10.501 3.470 110 H MET 17 H MET 17 -1.005 13.520 -1.017 111 HA MET 17 HA MET 17 -2.118 11.527 -2.796 112 1HB MET 17 1HB MET 17 -0.470 13.956 -2.943 113 2HB MET 17 2HB MET 17 0.201 12.709 -3.962 114 1HG MET 17 1HG MET 17 -2.774 13.183 -4.097 115 2HG MET 17 2HG MET 17 -1.690 14.384 -4.796 116 1HE MET 17 1HE MET 17 -3.864 12.924 -6.676 117 2HE MET 17 2HE MET 17 -2.724 14.243 -7.030 118 H ALA 18 H ALA 18 1.163 11.925 -1.255 119 HA ALA 18 HA ALA 18 2.192 9.516 -2.405 120 1HB ALA 18 1HB ALA 18 3.987 9.798 -0.839 121 2HB ALA 18 2HB ALA 18 3.487 11.433 -1.300 122 3HB ALA 18 3HB ALA 18 2.981 10.758 0.264 123 H ARG 19 H ARG 19 -0.047 10.076 0.157 124 HA ARG 19 HA ARG 19 0.314 7.419 1.357 125 1HB ARG 19 1HB ARG 19 -0.479 9.647 2.524 126 2HB ARG 19 2HB ARG 19 -2.082 9.186 1.961 127 1HG ARG 19 1HG ARG 19 -2.252 7.441 3.456 128 2HG ARG 19 2HG ARG 19 -0.582 6.934 3.210 129 1HD ARG 19 1HD ARG 19 0.010 9.147 4.530 130 2HD ARG 19 2HD ARG 19 -1.653 8.991 5.126 131 HE ARG 19 HE ARG 19 -0.342 6.473 5.389 132 1HH1 ARG 19 2HH2 ARG 19 -0.081 9.668 6.780 133 2HH1 ARG 19 1HH2 ARG 19 0.547 9.090 8.295 134 1HH2 ARG 19 2HH1 ARG 19 0.708 5.765 7.262 135 2HH2 ARG 19 1HH1 ARG 19 1.020 6.913 8.532 136 H TYR 20 H TYR 20 -2.203 8.999 -0.658 137 HA TYR 20 HA TYR 20 -4.031 6.883 -0.931 138 1HB TYR 20 1HB TYR 20 -3.205 9.330 -2.442 139 2HB TYR 20 2HB TYR 20 -3.953 8.100 -3.407 140 HD1 TYR 20 1HD TYR 20 -4.562 9.635 -0.011 141 HD2 TYR 20 2HD TYR 20 -6.238 8.383 -3.777 142 HE1 TYR 20 1HE TYR 20 -6.792 10.465 0.712 143 HE2 TYR 20 2HE TYR 20 -8.468 9.204 -3.049 144 HH TYR 20 HH TYR 20 -9.260 9.848 0.077 145 H TYR 21 H TYR 21 -1.102 7.584 -2.885 146 HA TYR 21 HA TYR 21 -1.327 5.320 -4.593 147 1HB TYR 21 1HB TYR 21 0.047 7.568 -4.700 148 2HB TYR 21 2HB TYR 21 1.296 6.655 -3.868 149 HD1 TYR 21 1HD TYR 21 2.727 5.194 -5.157 150 HD2 TYR 21 2HD TYR 21 -0.948 6.686 -6.856 151 HE1 TYR 21 1HE TYR 21 3.443 4.387 -7.405 152 HE2 TYR 21 2HE TYR 21 -0.241 5.855 -9.102 153 HH TYR 21 HH TYR 21 2.975 4.755 -9.786 154 H SER 22 H SER 22 0.509 5.776 -1.558 155 HA SER 22 HA SER 22 1.774 3.174 -1.543 156 1HB SER 22 1HB SER 22 1.606 5.485 0.240 157 2HB SER 22 2HB SER 22 1.383 4.001 1.148 158 HG SER 22 HG SER 22 3.541 4.561 -0.617 159 H ALA 23 H ALA 23 -1.250 4.428 -0.114 160 HA ALA 23 HA ALA 23 -2.095 2.043 1.158 161 1HB ALA 23 1HB ALA 23 -3.052 4.350 1.527 162 2HB ALA 23 2HB ALA 23 -3.853 4.220 -0.055 163 3HB ALA 23 3HB ALA 23 -4.270 3.093 1.250 164 H LEU 24 H LEU 24 -2.687 3.230 -2.236 165 HA LEU 24 HA LEU 24 -4.228 1.024 -3.129 166 1HB LEU 24 1HB LEU 24 -4.145 2.827 -4.594 167 2HB LEU 24 2HB LEU 24 -2.449 3.113 -4.327 168 HG LEU 24 HG LEU 24 -1.934 1.031 -5.647 169 1HD1 LEU 24 1HD1 LEU 24 -3.994 -0.185 -5.684 170 2HD1 LEU 24 2HD1 LEU 24 -4.917 1.228 -6.218 171 3HD1 LEU 24 3HD1 LEU 24 -3.795 0.428 -7.328 172 1HD2 LEU 24 1HD2 LEU 24 -1.737 3.343 -6.528 173 2HD2 LEU 24 2HD2 LEU 24 -2.049 2.112 -7.756 174 3HD2 LEU 24 3HD2 LEU 24 -3.371 3.177 -7.216 175 H ARG 25 H ARG 25 -0.640 1.402 -3.091 176 HA ARG 25 HA ARG 25 -0.122 -1.189 -4.144 177 1HB ARG 25 1HB ARG 25 1.417 1.009 -3.165 178 2HB ARG 25 2HB ARG 25 1.936 -0.373 -2.209 179 1HG ARG 25 1HG ARG 25 1.804 -0.278 -5.255 180 2HG ARG 25 2HG ARG 25 3.254 -0.034 -4.284 181 1HD ARG 25 1HD ARG 25 2.075 -2.521 -3.425 182 2HD ARG 25 2HD ARG 25 2.044 -2.507 -5.196 183 HE ARG 25 HE ARG 25 4.600 -1.672 -4.079 184 1HH1 ARG 25 2HH2 ARG 25 2.767 -4.514 -4.939 185 2HH1 ARG 25 1HH2 ARG 25 4.182 -5.526 -5.105 186 1HH2 ARG 25 2HH1 ARG 25 6.382 -2.959 -4.268 187 2HH2 ARG 25 1HH1 ARG 25 6.204 -4.637 -4.696 188 H ARG 26 H ARG 26 -0.291 -0.200 -0.724 189 HA ARG 26 HA ARG 26 0.091 -2.845 0.330 190 1HB ARG 26 1HB ARG 26 0.050 -0.368 1.464 191 2HB ARG 26 2HB ARG 26 -1.587 -0.896 1.881 192 1HG ARG 26 1HG ARG 26 -0.390 -3.110 2.668 193 2HG ARG 26 2HG ARG 26 1.092 -2.146 2.605 194 1HD ARG 26 1HD ARG 26 0.252 -0.606 4.268 195 2HD ARG 26 2HD ARG 26 -1.375 -1.319 4.174 196 HE ARG 26 HE ARG 26 0.374 -3.401 4.874 197 1HH1 ARG 26 2HH2 ARG 26 -0.858 -0.497 6.370 198 2HH1 ARG 26 1HH2 ARG 26 -0.787 -1.136 7.979 199 1HH2 ARG 26 2HH1 ARG 26 0.475 -4.219 6.947 200 2HH2 ARG 26 1HH1 ARG 26 -0.099 -3.221 8.284 201 H TYR 27 H TYR 27 -2.867 -1.109 -0.587 202 HA TYR 27 HA TYR 27 -4.813 -2.953 0.277 203 1HB TYR 27 1HB TYR 27 -5.267 -0.647 -0.388 204 2HB TYR 27 2HB TYR 27 -4.773 -0.976 -2.035 205 HD1 TYR 27 1HD TYR 27 -7.145 -2.355 0.509 206 HD2 TYR 27 2HD TYR 27 -6.506 -1.163 -3.589 207 HE1 TYR 27 1HE TYR 27 -9.534 -2.888 -0.022 208 HE2 TYR 27 2HE TYR 27 -8.896 -1.658 -4.106 209 HH TYR 27 HH TYR 27 -10.772 -3.092 -3.199 210 H ILE 28 H ILE 28 -3.170 -2.708 -2.938 211 HA ILE 28 HA ILE 28 -4.389 -5.039 -4.069 212 HB ILE 28 HB ILE 28 -1.712 -3.700 -4.587 213 2HG1 ILE 28 2HG1 ILE 28 -2.817 -2.987 -6.713 214 1HG2 ILE 28 1HG2 ILE 28 -1.574 -4.983 -6.703 215 2HG2 ILE 28 2HG2 ILE 28 -1.411 -6.010 -5.284 216 3HG2 ILE 28 3HG2 ILE 28 -2.942 -5.987 -6.175 217 1HD1 ILE 28 1HD1 ILE 28 -5.125 -3.077 -7.104 218 2HD1 ILE 28 2HD1 ILE 28 -4.817 -4.721 -6.509 219 3HD1 ILE 28 3HD1 ILE 28 -5.507 -3.481 -5.425 220 H ASN 29 H ASN 29 -1.386 -4.772 -2.119 221 HA ASN 29 HA ASN 29 -0.775 -7.568 -2.180 222 1HB ASN 29 1HB ASN 29 0.656 -5.600 -1.300 223 2HB ASN 29 2HB ASN 29 -0.250 -5.748 0.198 224 1HD2 ASN 29 1HD2 ASN 29 2.573 -6.782 -1.343 225 2HD2 ASN 29 2HD2 ASN 29 2.779 -8.241 -0.366 226 H MET 30 H MET 30 -2.713 -5.684 0.190 227 HA MET 30 HA MET 30 -3.521 -7.842 1.792 228 1HB MET 30 1HB MET 30 -3.763 -5.311 2.196 229 2HB MET 30 2HB MET 30 -5.236 -5.410 1.222 230 1HG MET 30 1HG MET 30 -5.861 -7.383 2.872 231 2HG MET 30 2HG MET 30 -4.583 -6.715 3.881 232 1HE MET 30 1HE MET 30 -8.715 -5.291 2.840 233 2HE MET 30 2HE MET 30 -7.587 -4.272 1.921 234 H LEU 31 H LEU 31 -5.086 -6.610 -1.224 235 HA LEU 31 HA LEU 31 -7.333 -8.365 -1.232 236 1HB LEU 31 1HB LEU 31 -5.734 -6.808 -3.285 237 2HB LEU 31 2HB LEU 31 -7.033 -7.851 -3.790 238 HG LEU 31 HG LEU 31 -7.421 -5.597 -1.782 239 1HD1 LEU 31 1HD1 LEU 31 -7.960 -5.658 -4.784 240 2HD1 LEU 31 2HD1 LEU 31 -8.346 -4.342 -3.663 241 3HD1 LEU 31 3HD1 LEU 31 -6.664 -4.753 -3.960 242 1HD2 LEU 31 1HD2 LEU 31 -9.250 -7.593 -3.123 243 2HD2 LEU 31 2HD2 LEU 31 -9.284 -6.943 -1.473 244 3HD2 LEU 31 3HD2 LEU 31 -9.854 -5.958 -2.824 245 H THR 32 H THR 32 -3.981 -8.981 -1.862 246 HA THR 32 HA THR 32 -4.603 -11.695 -2.960 247 HB THR 32 HB THR 32 -2.012 -10.155 -3.236 248 HG1 THR 32 1HG THR 32 -3.716 -9.164 -4.322 249 1HG2 THR 32 1HG2 THR 32 -2.594 -12.914 -3.740 250 2HG2 THR 32 2HG2 THR 32 -2.583 -12.132 -5.321 251 3HG2 THR 32 3HG2 THR 32 -1.177 -11.993 -4.249 252 H ARG 33 H ARG 33 -4.814 -10.889 -0.185 253 HA ARG 33 HA ARG 33 -2.645 -11.756 1.382 254 1HB ARG 33 1HB ARG 33 -5.567 -11.337 1.776 255 2HB ARG 33 2HB ARG 33 -4.937 -12.621 2.786 256 1HG ARG 33 1HG ARG 33 -3.069 -11.043 3.521 257 2HG ARG 33 2HG ARG 33 -3.903 -9.766 2.664 258 1HD ARG 33 1HD ARG 33 -5.208 -9.413 4.447 259 2HD ARG 33 2HD ARG 33 -5.891 -11.025 4.297 260 HE ARG 33 HE ARG 33 -3.780 -10.107 6.128 261 1HH1 ARG 33 2HH2 ARG 33 -5.224 -13.018 4.797 262 2HH1 ARG 33 1HH2 ARG 33 -4.664 -14.030 6.099 263 1HH2 ARG 33 2HH1 ARG 33 -3.131 -11.437 7.805 264 2HH2 ARG 33 1HH1 ARG 33 -3.530 -13.138 7.769 265 HA PRO 34 HA PRO 34 -2.420 -16.126 0.951 266 1HB PRO 34 1HB PRO 34 -1.711 -16.998 3.473 267 2HB PRO 34 2HB PRO 34 -0.617 -16.161 2.338 268 1HG PRO 34 1HG PRO 34 -2.016 -15.055 4.756 269 2HG PRO 34 2HG PRO 34 -0.423 -14.618 4.061 270 1HD PRO 34 1HD PRO 34 -2.836 -13.237 3.719 271 2HD PRO 34 2HD PRO 34 -1.379 -13.016 2.717 272 H ARG 35 H ARG 35 -4.587 -16.409 0.416 273 HA ARG 35 HA ARG 35 -6.181 -17.827 2.504 274 1HB ARG 35 1HB ARG 35 -6.870 -15.387 1.914 275 2HB ARG 35 2HB ARG 35 -7.505 -16.062 0.417 276 1HG ARG 35 1HG ARG 35 -9.286 -17.085 1.499 277 2HG ARG 35 2HG ARG 35 -8.306 -17.564 2.880 278 1HD ARG 35 1HD ARG 35 -9.885 -16.013 3.705 279 2HD ARG 35 2HD ARG 35 -8.303 -15.215 3.699 280 HE ARG 35 HE ARG 35 -9.711 -14.679 1.253 281 1HH1 ARG 35 2HH2 ARG 35 -9.732 -13.722 4.589 282 2HH1 ARG 35 1HH2 ARG 35 -10.594 -12.219 4.319 283 1HH2 ARG 35 2HH1 ARG 35 -10.771 -12.726 0.873 284 2HH2 ARG 35 1HH1 ARG 35 -11.141 -11.676 2.201 285 H TYR 36 H TYR 36 -4.718 -19.408 1.183 286 HA TYR 36 HA TYR 36 -4.579 -21.261 -0.119 287 1HB TYR 36 1HB TYR 36 -7.594 -21.181 0.185 288 2HB TYR 36 2HB TYR 36 -6.641 -22.562 -0.332 289 HD1 TYR 36 1HD TYR 36 -5.394 -23.919 1.230 290 HD2 TYR 36 2HD TYR 36 -7.437 -20.359 2.570 291 HE1 TYR 36 1HE TYR 36 -5.119 -24.647 3.590 292 HE2 TYR 36 2HE TYR 36 -7.109 -21.075 4.940 293 HH TYR 36 HH TYR 36 -6.644 -23.952 5.948 294 1HN NH2 37 1HN NH2 37 -3.729 -19.816 -1.905 295 2HN NH2 37 2HN NH2 37 -4.710 -19.857 -3.387 Start of MODEL 5 1 1H ALA 1 1H ALA 1 -16.982 18.997 -12.263 2 2H ALA 1 2H ALA 1 -17.720 20.285 -11.549 3 3H ALA 1 3H ALA 1 -16.288 19.732 -10.952 4 HA ALA 1 HA ALA 1 -18.852 18.330 -10.908 5 1HB ALA 1 1HB ALA 1 -17.601 16.606 -9.550 6 2HB ALA 1 2HB ALA 1 -17.074 16.697 -11.235 7 3HB ALA 1 3HB ALA 1 -16.090 17.435 -9.951 8 HA PRO 2 HA PRO 2 -19.292 20.503 -7.016 9 1HB PRO 2 1HB PRO 2 -21.175 18.955 -5.747 10 2HB PRO 2 2HB PRO 2 -21.518 19.996 -7.153 11 1HG PRO 2 1HG PRO 2 -21.194 17.014 -7.071 12 2HG PRO 2 2HG PRO 2 -22.243 18.020 -8.115 13 1HD PRO 2 1HD PRO 2 -19.719 16.919 -8.790 14 2HD PRO 2 2HD PRO 2 -20.609 18.159 -9.718 15 H LEU 3 H LEU 3 -16.954 19.632 -6.944 16 HA LEU 3 HA LEU 3 -16.453 17.788 -4.677 17 1HB LEU 3 1HB LEU 3 -14.140 17.983 -5.202 18 2HB LEU 3 2HB LEU 3 -15.001 17.700 -6.686 19 HG LEU 3 HG LEU 3 -14.794 20.576 -6.351 20 1HD1 LEU 3 1HD1 LEU 3 -12.916 20.295 -4.852 21 2HD1 LEU 3 2HD1 LEU 3 -12.177 19.073 -5.914 22 3HD1 LEU 3 3HD1 LEU 3 -12.279 20.770 -6.430 23 1HD2 LEU 3 1HD2 LEU 3 -13.052 19.053 -8.270 24 2HD2 LEU 3 2HD2 LEU 3 -14.815 19.040 -8.483 25 3HD2 LEU 3 3HD2 LEU 3 -13.944 20.576 -8.478 26 H GLU 4 H GLU 4 -14.367 19.024 -3.441 27 HA GLU 4 HA GLU 4 -13.843 20.401 -1.711 28 1HB GLU 4 1HB GLU 4 -14.421 22.145 -3.594 29 2HB GLU 4 2HB GLU 4 -15.772 22.569 -2.557 30 1HG GLU 4 1HG GLU 4 -12.911 22.421 -1.517 31 2HG GLU 4 2HG GLU 4 -13.443 23.792 -2.464 32 HA PRO 5 HA PRO 5 -17.634 18.830 0.385 33 1HB PRO 5 1HB PRO 5 -16.355 16.861 1.906 34 2HB PRO 5 2HB PRO 5 -17.108 16.618 0.312 35 1HG PRO 5 1HG PRO 5 -14.220 16.794 1.016 36 2HG PRO 5 2HG PRO 5 -15.018 15.976 -0.359 37 1HD PRO 5 1HD PRO 5 -13.698 18.509 -0.376 38 2HD PRO 5 2HD PRO 5 -14.658 17.777 -1.691 39 H VAL 6 H VAL 6 -17.427 18.258 3.039 40 HA VAL 6 HA VAL 6 -17.006 20.642 4.474 41 HB VAL 6 HB VAL 6 -16.826 19.180 6.482 42 1HG1 VAL 6 1HG1 VAL 6 -19.040 18.782 4.483 43 2HG1 VAL 6 2HG1 VAL 6 -19.014 17.776 5.943 44 3HG1 VAL 6 3HG1 VAL 6 -19.042 19.541 6.080 45 1HG2 VAL 6 1HG2 VAL 6 -15.460 17.362 5.701 46 2HG2 VAL 6 2HG2 VAL 6 -17.003 16.691 6.225 47 3HG2 VAL 6 3HG2 VAL 6 -16.655 16.879 4.493 48 H TYR 7 H TYR 7 -15.369 21.290 5.900 49 HA TYR 7 HA TYR 7 -13.289 21.916 6.491 50 1HB TYR 7 1HB TYR 7 -12.697 19.026 5.797 51 2HB TYR 7 2HB TYR 7 -11.394 20.091 6.122 52 HD1 TYR 7 1HD TYR 7 -11.158 21.183 8.362 53 HD2 TYR 7 2HD TYR 7 -14.205 18.247 7.533 54 HE1 TYR 7 1HE TYR 7 -11.439 20.772 10.807 55 HE2 TYR 7 2HE TYR 7 -14.476 17.823 9.958 56 HH TYR 7 HH TYR 7 -13.501 18.174 12.026 57 HA PRO 8 HA PRO 8 -11.417 23.573 2.856 58 1HB PRO 8 1HB PRO 8 -8.744 23.950 3.568 59 2HB PRO 8 2HB PRO 8 -10.094 25.035 3.986 60 1HG PRO 8 1HG PRO 8 -8.643 23.096 5.719 61 2HG PRO 8 2HG PRO 8 -9.554 24.564 6.177 62 1HD PRO 8 1HD PRO 8 -10.392 21.875 6.354 63 2HD PRO 8 2HD PRO 8 -11.428 23.308 6.590 64 H GLY 9 H GLY 9 -10.994 22.504 1.016 65 1HA GLY 9 1HA GLY 9 -9.744 19.883 0.976 66 2HA GLY 9 2HA GLY 9 -10.277 20.815 -0.415 67 H ASP 10 H ASP 10 -8.675 23.110 -0.077 68 HA ASP 10 HA ASP 10 -6.688 24.023 -0.605 69 1HB ASP 10 1HB ASP 10 -6.060 22.575 1.543 70 2HB ASP 10 2HB ASP 10 -5.095 21.675 0.387 71 H ASN 11 H ASN 11 -4.453 23.395 -1.833 72 HA ASN 11 HA ASN 11 -5.375 22.265 -4.410 73 1HB ASN 11 1HB ASN 11 -3.985 24.414 -4.120 74 2HB ASN 11 2HB ASN 11 -2.609 23.354 -3.814 75 1HD2 ASN 11 1HD2 ASN 11 -1.735 22.218 -5.616 76 2HD2 ASN 11 2HD2 ASN 11 -2.253 22.630 -7.278 77 H ALA 12 H ALA 12 -5.530 20.300 -2.727 78 HA ALA 12 HA ALA 12 -4.921 18.225 -2.063 79 1HB ALA 12 1HB ALA 12 -4.011 16.779 -3.630 80 2HB ALA 12 2HB ALA 12 -4.485 18.124 -4.677 81 3HB ALA 12 3HB ALA 12 -2.797 17.957 -4.172 82 H THR 13 H THR 13 -2.528 16.826 -1.762 83 HA THR 13 HA THR 13 -0.511 18.605 -0.681 84 HB THR 13 HB THR 13 -1.795 18.763 1.253 85 HG1 THR 13 1HG THR 13 -0.739 17.120 2.676 86 1HG2 THR 13 1HG2 THR 13 -2.133 15.824 1.640 87 2HG2 THR 13 2HG2 THR 13 -3.039 17.157 2.370 88 3HG2 THR 13 3HG2 THR 13 -3.355 16.704 0.693 89 HA PRO 14 HA PRO 14 1.867 15.102 -1.953 90 1HB PRO 14 1HB PRO 14 4.254 15.584 -0.609 91 2HB PRO 14 2HB PRO 14 3.741 16.368 -2.128 92 1HG PRO 14 1HG PRO 14 3.766 17.488 0.632 93 2HG PRO 14 2HG PRO 14 3.912 18.330 -0.931 94 1HD PRO 14 1HD PRO 14 1.621 18.152 0.675 95 2HD PRO 14 2HD PRO 14 1.653 18.697 -1.015 96 H GLU 15 H GLU 15 1.081 15.738 1.367 97 HA GLU 15 HA GLU 15 2.101 13.158 2.324 98 1HB GLU 15 1HB GLU 15 2.095 15.321 3.661 99 2HB GLU 15 2HB GLU 15 0.351 15.223 3.747 100 1HG GLU 15 1HG GLU 15 1.676 12.705 4.614 101 2HG GLU 15 2HG GLU 15 2.273 14.103 5.485 102 H GLN 16 H GLN 16 -0.793 14.302 0.918 103 HA GLN 16 HA GLN 16 -2.381 11.939 1.844 104 1HB GLN 16 1HB GLN 16 -3.456 14.169 1.902 105 2HB GLN 16 2HB GLN 16 -3.188 14.338 0.151 106 1HG GLN 16 1HG GLN 16 -5.423 13.756 0.357 107 2HG GLN 16 2HG GLN 16 -4.652 12.234 -0.077 108 1HE2 GLN 16 1HE2 GLN 16 -7.062 13.392 1.818 109 2HE2 GLN 16 2HE2 GLN 16 -6.871 12.247 3.155 110 H MET 17 H MET 17 -0.953 13.429 -1.090 111 HA MET 17 HA MET 17 -2.016 11.462 -2.944 112 1HB MET 17 1HB MET 17 -0.300 13.861 -2.994 113 2HB MET 17 2HB MET 17 0.352 12.602 -4.014 114 1HG MET 17 1HG MET 17 -2.601 13.154 -4.222 115 2HG MET 17 2HG MET 17 -1.485 14.361 -4.851 116 1HE MET 17 1HE MET 17 -3.569 13.144 -6.802 117 2HE MET 17 2HE MET 17 -2.289 14.296 -7.248 118 H ALA 18 H ALA 18 1.146 11.785 -1.163 119 HA ALA 18 HA ALA 18 2.193 9.369 -2.311 120 1HB ALA 18 1HB ALA 18 3.577 11.157 -1.276 121 2HB ALA 18 2HB ALA 18 2.864 10.786 0.305 122 3HB ALA 18 3HB ALA 18 3.872 9.579 -0.523 123 H ARG 19 H ARG 19 -0.146 9.972 0.188 124 HA ARG 19 HA ARG 19 0.109 7.301 1.390 125 1HB ARG 19 1HB ARG 19 -1.181 9.813 2.099 126 2HB ARG 19 2HB ARG 19 -2.364 8.538 2.156 127 1HG ARG 19 1HG ARG 19 0.385 8.308 3.455 128 2HG ARG 19 2HG ARG 19 -1.010 8.951 4.305 129 1HD ARG 19 1HD ARG 19 -1.159 6.219 2.965 130 2HD ARG 19 2HD ARG 19 -0.379 6.421 4.543 131 HE ARG 19 HE ARG 19 -3.014 7.642 4.421 132 1HH1 ARG 19 2HH2 ARG 19 -1.405 4.584 5.008 133 2HH1 ARG 19 1HH2 ARG 19 -2.561 4.055 6.193 134 1HH2 ARG 19 2HH1 ARG 19 -4.605 6.861 5.802 135 2HH2 ARG 19 1HH1 ARG 19 -4.385 5.332 6.594 136 H TYR 20 H TYR 20 -2.281 8.961 -0.742 137 HA TYR 20 HA TYR 20 -4.117 6.888 -1.066 138 1HB TYR 20 1HB TYR 20 -3.146 9.262 -2.613 139 2HB TYR 20 2HB TYR 20 -3.941 8.054 -3.558 140 HD1 TYR 20 1HD TYR 20 -6.213 7.069 -2.316 141 HD2 TYR 20 2HD TYR 20 -4.542 11.022 -1.979 142 HE1 TYR 20 1HE TYR 20 -8.442 7.940 -1.650 143 HE2 TYR 20 2HE TYR 20 -6.795 11.907 -1.312 144 HH TYR 20 HH TYR 20 -9.613 9.765 -0.953 145 H TYR 21 H TYR 21 -1.098 7.460 -2.894 146 HA TYR 21 HA TYR 21 -1.318 5.105 -4.552 147 1HB TYR 21 1HB TYR 21 0.829 7.134 -3.906 148 2HB TYR 21 2HB TYR 21 1.222 5.679 -4.803 149 HD1 TYR 21 1HD TYR 21 -1.789 8.029 -5.051 150 HD2 TYR 21 2HD TYR 21 1.629 6.233 -6.984 151 HE1 TYR 21 1HE TYR 21 -2.442 9.083 -7.188 152 HE2 TYR 21 2HE TYR 21 0.993 7.333 -9.104 153 HH TYR 21 HH TYR 21 -0.386 8.903 -10.078 154 H SER 22 H SER 22 0.505 5.766 -1.484 155 HA SER 22 HA SER 22 1.750 3.169 -1.388 156 1HB SER 22 1HB SER 22 1.374 5.445 0.486 157 2HB SER 22 2HB SER 22 1.446 3.872 1.267 158 HG SER 22 HG SER 22 3.526 4.638 1.018 159 H ALA 23 H ALA 23 -1.345 4.387 -0.082 160 HA ALA 23 HA ALA 23 -2.141 1.963 1.193 161 1HB ALA 23 1HB ALA 23 -3.123 4.277 1.568 162 2HB ALA 23 2HB ALA 23 -3.951 4.112 0.007 163 3HB ALA 23 3HB ALA 23 -4.308 2.981 1.318 164 H LEU 24 H LEU 24 -2.461 3.121 -2.237 165 HA LEU 24 HA LEU 24 -4.088 0.966 -3.136 166 1HB LEU 24 1HB LEU 24 -3.935 2.843 -4.544 167 2HB LEU 24 2HB LEU 24 -2.208 2.988 -4.349 168 HG LEU 24 HG LEU 24 -1.956 0.820 -5.670 169 1HD1 LEU 24 1HD1 LEU 24 -4.869 1.498 -6.264 170 2HD1 LEU 24 2HD1 LEU 24 -3.866 0.443 -7.283 171 3HD1 LEU 24 3HD1 LEU 24 -4.221 -0.017 -5.600 172 1HD2 LEU 24 1HD2 LEU 24 -3.031 3.288 -7.042 173 2HD2 LEU 24 2HD2 LEU 24 -1.340 2.960 -6.585 174 3HD2 LEU 24 3HD2 LEU 24 -2.118 1.967 -7.823 175 H ARG 25 H ARG 25 -0.486 1.364 -3.174 176 HA ARG 25 HA ARG 25 0.004 -1.232 -4.216 177 1HB ARG 25 1HB ARG 25 1.709 0.738 -3.737 178 2HB ARG 25 2HB ARG 25 1.840 0.018 -2.133 179 1HG ARG 25 1HG ARG 25 3.600 -0.995 -3.329 180 2HG ARG 25 2HG ARG 25 2.344 -2.222 -3.355 181 1HD ARG 25 1HD ARG 25 3.056 -2.207 -5.592 182 2HD ARG 25 2HD ARG 25 1.639 -1.170 -5.652 183 HE ARG 25 HE ARG 25 2.986 0.649 -6.167 184 1HH1 ARG 25 2HH2 ARG 25 5.074 -1.944 -5.125 185 2HH1 ARG 25 1HH2 ARG 25 6.550 -1.082 -5.447 186 1HH2 ARG 25 2HH1 ARG 25 4.881 1.673 -6.799 187 2HH2 ARG 25 1HH1 ARG 25 6.412 0.952 -6.396 188 H ARG 26 H ARG 26 -0.455 -0.246 -0.847 189 HA ARG 26 HA ARG 26 -0.020 -2.909 0.206 190 1HB ARG 26 1HB ARG 26 -0.119 -0.433 1.350 191 2HB ARG 26 2HB ARG 26 -1.727 -0.969 1.742 192 1HG ARG 26 1HG ARG 26 -0.990 -2.397 3.328 193 2HG ARG 26 2HG ARG 26 0.211 -3.128 2.280 194 1HD ARG 26 1HD ARG 26 0.880 -0.358 3.214 195 2HD ARG 26 2HD ARG 26 0.790 -1.595 4.456 196 HE ARG 26 HE ARG 26 2.687 -2.596 3.675 197 1HH1 ARG 26 2HH2 ARG 26 1.714 -0.373 1.121 198 2HH1 ARG 26 1HH2 ARG 26 3.207 -0.599 0.253 199 1HH2 ARG 26 2HH1 ARG 26 4.534 -2.863 2.523 200 2HH2 ARG 26 1HH1 ARG 26 4.777 -1.982 1.047 201 H TYR 27 H TYR 27 -3.048 -1.055 -0.358 202 HA TYR 27 HA TYR 27 -4.924 -3.008 0.340 203 1HB TYR 27 1HB TYR 27 -5.452 -0.658 -0.115 204 2HB TYR 27 2HB TYR 27 -4.971 -0.845 -1.789 205 HD1 TYR 27 1HD TYR 27 -6.428 -1.855 -3.436 206 HD2 TYR 27 2HD TYR 27 -7.581 -1.573 0.704 207 HE1 TYR 27 1HE TYR 27 -8.781 -2.353 -4.059 208 HE2 TYR 27 2HE TYR 27 -9.946 -2.052 0.067 209 HH TYR 27 HH TYR 27 -10.928 -2.524 -3.316 210 H ILE 28 H ILE 28 -3.155 -2.600 -2.769 211 HA ILE 28 HA ILE 28 -4.480 -4.877 -3.982 212 HB ILE 28 HB ILE 28 -1.935 -3.349 -4.597 213 2HG1 ILE 28 2HG1 ILE 28 -4.115 -2.238 -4.968 214 1HG2 ILE 28 1HG2 ILE 28 -3.109 -5.685 -6.174 215 2HG2 ILE 28 2HG2 ILE 28 -1.771 -4.635 -6.711 216 3HG2 ILE 28 3HG2 ILE 28 -1.543 -5.685 -5.329 217 1HD1 ILE 28 1HD1 ILE 28 -4.074 -1.759 -7.326 218 2HD1 ILE 28 2HD1 ILE 28 -2.392 -1.850 -6.733 219 3HD1 ILE 28 3HD1 ILE 28 -3.116 -3.184 -7.677 220 H ASN 29 H ASN 29 -1.388 -4.572 -2.181 221 HA ASN 29 HA ASN 29 -0.642 -7.305 -2.370 222 1HB ASN 29 1HB ASN 29 0.337 -4.963 -1.045 223 2HB ASN 29 2HB ASN 29 0.106 -6.158 0.215 224 1HD2 ASN 29 1HD2 ASN 29 1.280 -8.268 -0.022 225 2HD2 ASN 29 2HD2 ASN 29 2.683 -8.263 -1.097 226 H MET 30 H MET 30 -2.711 -5.667 0.062 227 HA MET 30 HA MET 30 -3.182 -8.111 1.535 228 1HB MET 30 1HB MET 30 -4.707 -6.765 2.856 229 2HB MET 30 2HB MET 30 -3.100 -6.061 2.705 230 1HG MET 30 1HG MET 30 -3.897 -4.221 1.766 231 2HG MET 30 2HG MET 30 -4.978 -5.124 0.711 232 1HE MET 30 1HE MET 30 -8.194 -5.508 2.295 233 2HE MET 30 2HE MET 30 -6.836 -6.532 1.802 234 H LEU 31 H LEU 31 -4.926 -6.498 -1.112 235 HA LEU 31 HA LEU 31 -7.314 -8.095 -0.893 236 1HB LEU 31 1HB LEU 31 -6.046 -6.321 -2.981 237 2HB LEU 31 2HB LEU 31 -7.377 -7.303 -3.417 238 HG LEU 31 HG LEU 31 -7.593 -4.758 -2.510 239 1HD1 LEU 31 1HD1 LEU 31 -9.342 -5.942 -3.665 240 2HD1 LEU 31 2HD1 LEU 31 -9.647 -6.971 -2.255 241 3HD1 LEU 31 3HD1 LEU 31 -10.011 -5.231 -2.194 242 1HD2 LEU 31 1HD2 LEU 31 -8.486 -6.387 -0.104 243 2HD2 LEU 31 2HD2 LEU 31 -7.019 -5.384 -0.149 244 3HD2 LEU 31 3HD2 LEU 31 -8.588 -4.632 -0.330 245 H THR 32 H THR 32 -4.398 -8.371 -2.856 246 HA THR 32 HA THR 32 -5.303 -11.038 -3.808 247 HB THR 32 HB THR 32 -4.135 -9.059 -5.169 248 HG1 THR 32 1HG THR 32 -5.033 -10.871 -6.030 249 1HG2 THR 32 1HG2 THR 32 -1.776 -10.916 -4.838 250 2HG2 THR 32 2HG2 THR 32 -1.864 -9.329 -5.624 251 3HG2 THR 32 3HG2 THR 32 -1.917 -9.436 -3.860 252 H ARG 33 H ARG 33 -3.742 -10.020 -1.122 253 HA ARG 33 HA ARG 33 -1.640 -11.774 -0.594 254 1HB ARG 33 1HB ARG 33 -3.355 -10.060 0.911 255 2HB ARG 33 2HB ARG 33 -3.364 -11.580 1.752 256 1HG ARG 33 1HG ARG 33 -0.990 -11.593 2.018 257 2HG ARG 33 2HG ARG 33 -0.785 -10.158 1.000 258 1HD ARG 33 1HD ARG 33 -1.408 -8.712 2.626 259 2HD ARG 33 2HD ARG 33 -2.705 -9.758 3.240 260 HE ARG 33 HE ARG 33 -0.492 -11.093 4.049 261 1HH1 ARG 33 2HH2 ARG 33 -1.429 -7.755 4.540 262 2HH1 ARG 33 1HH2 ARG 33 -0.565 -7.611 6.048 263 1HH2 ARG 33 2HH1 ARG 33 0.622 -10.874 5.959 264 2HH2 ARG 33 1HH1 ARG 33 0.584 -9.380 6.832 265 HA PRO 34 HA PRO 34 -4.507 -15.293 0.711 266 1HB PRO 34 1HB PRO 34 -7.225 -15.202 0.236 267 2HB PRO 34 2HB PRO 34 -6.436 -14.672 1.749 268 1HG PRO 34 1HG PRO 34 -7.584 -12.999 -0.444 269 2HG PRO 34 2HG PRO 34 -7.367 -12.616 1.286 270 1HD PRO 34 1HD PRO 34 -5.727 -11.830 -0.890 271 2HD PRO 34 2HD PRO 34 -5.390 -11.592 0.840 272 H ARG 35 H ARG 35 -3.573 -16.467 -0.855 273 HA ARG 35 HA ARG 35 -5.121 -17.365 -3.088 274 1HB ARG 35 1HB ARG 35 -3.736 -15.024 -3.633 275 2HB ARG 35 2HB ARG 35 -2.604 -16.228 -4.221 276 1HG ARG 35 1HG ARG 35 -4.281 -17.195 -5.686 277 2HG ARG 35 2HG ARG 35 -5.568 -16.269 -4.905 278 1HD ARG 35 1HD ARG 35 -3.656 -14.340 -5.770 279 2HD ARG 35 2HD ARG 35 -3.836 -15.474 -7.103 280 HE ARG 35 HE ARG 35 -5.782 -13.575 -6.082 281 1HH1 ARG 35 2HH2 ARG 35 -5.572 -16.618 -7.762 282 2HH1 ARG 35 1HH2 ARG 35 -7.096 -16.461 -8.571 283 1HH2 ARG 35 2HH1 ARG 35 -7.810 -13.382 -7.062 284 2HH2 ARG 35 1HH1 ARG 35 -8.418 -14.662 -8.053 285 H TYR 36 H TYR 36 -4.799 -19.290 -2.033 286 HA TYR 36 HA TYR 36 -2.030 -20.398 -1.973 287 1HB TYR 36 1HB TYR 36 -3.841 -20.271 0.050 288 2HB TYR 36 2HB TYR 36 -4.290 -21.822 -0.630 289 HD1 TYR 36 1HD TYR 36 -3.027 -23.744 0.027 290 HD2 TYR 36 2HD TYR 36 -1.344 -19.812 0.522 291 HE1 TYR 36 1HE TYR 36 -1.136 -24.719 1.314 292 HE2 TYR 36 2HE TYR 36 0.565 -20.792 1.817 293 HH TYR 36 HH TYR 36 0.733 -24.286 2.479 294 1HN NH2 37 1HN NH2 37 -1.542 -22.489 -2.931 295 2HN NH2 37 2HN NH2 37 -2.710 -23.131 -4.096 Start of MODEL 6 1 1H ALA 1 1H ALA 1 -23.773 15.984 -21.092 2 2H ALA 1 2H ALA 1 -22.649 16.223 -19.896 3 3H ALA 1 3H ALA 1 -22.275 15.293 -21.189 4 HA ALA 1 HA ALA 1 -24.546 14.539 -19.548 5 1HB ALA 1 1HB ALA 1 -23.891 13.388 -21.755 6 2HB ALA 1 2HB ALA 1 -22.441 12.816 -20.924 7 3HB ALA 1 3HB ALA 1 -24.046 12.323 -20.358 8 HA PRO 2 HA PRO 2 -21.912 14.088 -15.984 9 1HB PRO 2 1HB PRO 2 -23.152 12.146 -14.516 10 2HB PRO 2 2HB PRO 2 -23.852 13.761 -14.795 11 1HG PRO 2 1HG PRO 2 -24.548 11.158 -16.140 12 2HG PRO 2 2HG PRO 2 -25.622 12.514 -15.665 13 1HD PRO 2 1HD PRO 2 -24.561 12.034 -18.226 14 2HD PRO 2 2HD PRO 2 -25.279 13.583 -17.678 15 H LEU 3 H LEU 3 -20.467 13.306 -17.833 16 HA LEU 3 HA LEU 3 -19.634 10.512 -17.943 17 1HB LEU 3 1HB LEU 3 -18.299 13.107 -18.837 18 2HB LEU 3 2HB LEU 3 -17.717 11.494 -19.249 19 HG LEU 3 HG LEU 3 -20.577 12.019 -19.963 20 1HD1 LEU 3 1HD1 LEU 3 -19.831 14.162 -20.627 21 2HD1 LEU 3 2HD1 LEU 3 -18.292 13.538 -21.249 22 3HD1 LEU 3 3HD1 LEU 3 -19.803 13.178 -22.106 23 1HD2 LEU 3 1HD2 LEU 3 -18.353 10.912 -21.690 24 2HD2 LEU 3 2HD2 LEU 3 -19.268 9.924 -20.528 25 3HD2 LEU 3 3HD2 LEU 3 -20.110 10.714 -21.864 26 H GLU 4 H GLU 4 -17.178 10.071 -17.480 27 HA GLU 4 HA GLU 4 -16.697 10.120 -14.769 28 1HB GLU 4 1HB GLU 4 -14.704 10.023 -17.075 29 2HB GLU 4 2HB GLU 4 -14.272 9.737 -15.394 30 1HG GLU 4 1HG GLU 4 -14.735 7.574 -15.719 31 2HG GLU 4 2HG GLU 4 -16.420 8.028 -15.675 32 HA PRO 5 HA PRO 5 -15.607 14.228 -13.675 33 1HB PRO 5 1HB PRO 5 -14.015 13.822 -11.428 34 2HB PRO 5 2HB PRO 5 -15.801 13.775 -11.461 35 1HG PRO 5 1HG PRO 5 -13.859 11.504 -11.361 36 2HG PRO 5 2HG PRO 5 -15.526 11.595 -10.720 37 1HD PRO 5 1HD PRO 5 -14.716 10.334 -13.106 38 2HD PRO 5 2HD PRO 5 -16.396 10.777 -12.679 39 H VAL 6 H VAL 6 -14.244 15.492 -14.706 40 HA VAL 6 HA VAL 6 -11.830 14.779 -15.971 41 HB VAL 6 HB VAL 6 -11.353 17.157 -16.163 42 1HG1 VAL 6 1HG1 VAL 6 -13.278 17.865 -17.389 43 2HG1 VAL 6 2HG1 VAL 6 -13.147 16.105 -17.579 44 3HG1 VAL 6 3HG1 VAL 6 -14.356 16.795 -16.471 45 1HG2 VAL 6 1HG2 VAL 6 -12.904 18.864 -15.130 46 2HG2 VAL 6 2HG2 VAL 6 -13.555 17.574 -14.096 47 3HG2 VAL 6 3HG2 VAL 6 -11.851 18.045 -13.975 48 H TYR 7 H TYR 7 -9.660 15.216 -15.483 49 HA TYR 7 HA TYR 7 -8.428 14.154 -13.486 50 1HB TYR 7 1HB TYR 7 -7.667 16.674 -14.925 51 2HB TYR 7 2HB TYR 7 -6.612 16.008 -13.695 52 HD1 TYR 7 1HD TYR 7 -7.320 15.897 -17.173 53 HD2 TYR 7 2HD TYR 7 -6.065 13.456 -13.845 54 HE1 TYR 7 1HE TYR 7 -6.197 14.321 -18.741 55 HE2 TYR 7 2HE TYR 7 -4.965 11.865 -15.424 56 HH TYR 7 HH TYR 7 -4.345 12.623 -18.680 57 HA PRO 8 HA PRO 8 -10.013 16.676 -10.046 58 1HB PRO 8 1HB PRO 8 -10.288 14.687 -8.160 59 2HB PRO 8 2HB PRO 8 -11.477 15.036 -9.439 60 1HG PRO 8 1HG PRO 8 -9.464 12.812 -9.306 61 2HG PRO 8 2HG PRO 8 -11.103 12.828 -10.031 62 1HD PRO 8 1HD PRO 8 -8.668 13.119 -11.418 63 2HD PRO 8 2HD PRO 8 -10.283 13.533 -12.052 64 H GLY 9 H GLY 9 -7.130 15.088 -10.486 65 1HA GLY 9 1HA GLY 9 -5.754 15.623 -7.974 66 2HA GLY 9 2HA GLY 9 -5.025 15.134 -9.511 67 H ASP 10 H ASP 10 -4.342 16.701 -10.963 68 HA ASP 10 HA ASP 10 -3.139 18.555 -11.425 69 1HB ASP 10 1HB ASP 10 -5.732 18.675 -12.162 70 2HB ASP 10 2HB ASP 10 -5.669 20.162 -11.237 71 H ASN 11 H ASN 11 -1.782 18.752 -9.597 72 HA ASN 11 HA ASN 11 -0.860 19.666 -7.725 73 1HB ASN 11 1HB ASN 11 -1.917 21.926 -9.216 74 2HB ASN 11 2HB ASN 11 -2.013 22.255 -7.504 75 1HD2 ASN 11 1HD2 ASN 11 0.101 22.110 -10.212 76 2HD2 ASN 11 2HD2 ASN 11 1.568 22.409 -9.276 77 H ALA 12 H ALA 12 -1.929 18.047 -6.546 78 HA ALA 12 HA ALA 12 -4.057 19.032 -4.713 79 1HB ALA 12 1HB ALA 12 -4.693 16.579 -4.516 80 2HB ALA 12 2HB ALA 12 -5.027 17.335 -6.073 81 3HB ALA 12 3HB ALA 12 -3.619 16.264 -5.894 82 H THR 13 H THR 13 -4.051 17.488 -2.736 83 HA THR 13 HA THR 13 -2.059 18.373 -1.036 84 HB THR 13 HB THR 13 -3.014 16.696 0.514 85 HG1 THR 13 1HG THR 13 -4.976 15.702 -0.280 86 1HG2 THR 13 1HG2 THR 13 -5.217 18.207 -0.948 87 2HG2 THR 13 2HG2 THR 13 -5.133 17.783 0.773 88 3HG2 THR 13 3HG2 THR 13 -4.034 19.012 0.110 89 HA PRO 14 HA PRO 14 0.973 15.432 -2.637 90 1HB PRO 14 1HB PRO 14 3.234 16.438 -1.366 91 2HB PRO 14 2HB PRO 14 2.533 17.026 -2.898 92 1HG PRO 14 1HG PRO 14 2.393 18.262 -0.193 93 2HG PRO 14 2HG PRO 14 2.261 19.029 -1.795 94 1HD PRO 14 1HD PRO 14 0.141 18.379 -0.020 95 2HD PRO 14 2HD PRO 14 -0.055 18.876 -1.708 96 H GLU 15 H GLU 15 1.005 16.285 0.782 97 HA GLU 15 HA GLU 15 2.290 13.920 1.755 98 1HB GLU 15 1HB GLU 15 1.784 16.421 2.726 99 2HB GLU 15 2HB GLU 15 0.460 15.581 3.513 100 1HG GLU 15 1HG GLU 15 1.914 14.334 4.878 101 2HG GLU 15 2HG GLU 15 3.236 14.396 3.711 102 H GLN 16 H GLN 16 -0.886 14.494 0.752 103 HA GLN 16 HA GLN 16 -1.946 12.001 1.992 104 1HB GLN 16 1HB GLN 16 -3.367 13.871 2.375 105 2HB GLN 16 2HB GLN 16 -3.200 14.423 0.720 106 1HG GLN 16 1HG GLN 16 -5.406 13.519 1.052 107 2HG GLN 16 2HG GLN 16 -4.533 12.527 -0.097 108 1HE2 GLN 16 1HE2 GLN 16 -6.673 11.262 0.832 109 2HE2 GLN 16 2HE2 GLN 16 -6.220 10.146 2.118 110 H MET 17 H MET 17 -0.959 13.420 -1.139 111 HA MET 17 HA MET 17 -2.065 11.383 -2.836 112 1HB MET 17 1HB MET 17 -0.181 13.692 -3.019 113 2HB MET 17 2HB MET 17 0.150 12.406 -4.133 114 1HG MET 17 1HG MET 17 -2.720 13.221 -3.909 115 2HG MET 17 2HG MET 17 -1.624 14.404 -4.618 116 1HE MET 17 1HE MET 17 -4.120 11.798 -5.963 117 2HE MET 17 2HE MET 17 -3.970 13.570 -6.056 118 H ALA 18 H ALA 18 1.190 11.874 -1.329 119 HA ALA 18 HA ALA 18 2.267 9.407 -2.306 120 1HB ALA 18 1HB ALA 18 4.061 10.432 -1.405 121 2HB ALA 18 2HB ALA 18 3.057 11.536 -0.450 122 3HB ALA 18 3HB ALA 18 3.484 9.947 0.198 123 H ARG 19 H ARG 19 0.002 10.056 0.221 124 HA ARG 19 HA ARG 19 0.262 7.417 1.453 125 1HB ARG 19 1HB ARG 19 -0.939 9.942 2.190 126 2HB ARG 19 2HB ARG 19 -2.204 8.726 2.219 127 1HG ARG 19 1HG ARG 19 0.534 8.404 3.525 128 2HG ARG 19 2HG ARG 19 -0.867 9.050 4.369 129 1HD ARG 19 1HD ARG 19 -1.247 6.386 3.003 130 2HD ARG 19 2HD ARG 19 -0.154 6.395 4.373 131 HE ARG 19 HE ARG 19 -3.025 6.605 4.450 132 1HH1 ARG 19 2HH2 ARG 19 -0.184 7.669 6.165 133 2HH1 ARG 19 1HH2 ARG 19 -1.014 7.918 7.676 134 1HH2 ARG 19 2HH1 ARG 19 -4.091 6.891 6.439 135 2HH2 ARG 19 1HH1 ARG 19 -3.185 7.436 7.820 136 H TYR 20 H TYR 20 -2.222 9.014 -0.626 137 HA TYR 20 HA TYR 20 -3.985 6.881 -0.904 138 1HB TYR 20 1HB TYR 20 -3.136 9.266 -2.528 139 2HB TYR 20 2HB TYR 20 -4.012 8.030 -3.372 140 HD1 TYR 20 1HD TYR 20 -6.118 7.091 -1.621 141 HD2 TYR 20 2HD TYR 20 -4.559 11.076 -2.174 142 HE1 TYR 20 1HE TYR 20 -8.269 8.040 -0.836 143 HE2 TYR 20 2HE TYR 20 -6.754 12.028 -1.473 144 HH TYR 20 HH TYR 20 -9.327 10.001 -0.127 145 H TYR 21 H TYR 21 -1.083 7.581 -2.910 146 HA TYR 21 HA TYR 21 -1.298 5.263 -4.584 147 1HB TYR 21 1HB TYR 21 0.864 7.232 -3.842 148 2HB TYR 21 2HB TYR 21 1.306 5.771 -4.697 149 HD1 TYR 21 1HD TYR 21 -1.053 8.715 -4.969 150 HD2 TYR 21 2HD TYR 21 1.116 5.590 -7.008 151 HE1 TYR 21 1HE TYR 21 -1.594 9.762 -7.156 152 HE2 TYR 21 2HE TYR 21 0.601 6.661 -9.189 153 HH TYR 21 HH TYR 21 -0.062 8.703 -10.126 154 H SER 22 H SER 22 0.465 5.798 -1.510 155 HA SER 22 HA SER 22 1.715 3.203 -1.493 156 1HB SER 22 1HB SER 22 2.396 5.212 -0.090 157 2HB SER 22 2HB SER 22 1.000 4.864 0.953 158 HG SER 22 HG SER 22 1.990 2.626 0.973 159 H ALA 23 H ALA 23 -1.384 4.435 -0.224 160 HA ALA 23 HA ALA 23 -2.219 2.024 1.062 161 1HB ALA 23 1HB ALA 23 -3.225 4.525 1.084 162 2HB ALA 23 2HB ALA 23 -4.268 3.839 -0.178 163 3HB ALA 23 3HB ALA 23 -4.205 3.094 1.433 164 H LEU 24 H LEU 24 -2.671 3.223 -2.354 165 HA LEU 24 HA LEU 24 -4.225 1.033 -3.273 166 1HB LEU 24 1HB LEU 24 -4.115 2.877 -4.704 167 2HB LEU 24 2HB LEU 24 -2.405 3.123 -4.456 168 HG LEU 24 HG LEU 24 -1.969 1.030 -5.806 169 1HD1 LEU 24 1HD1 LEU 24 -3.722 0.358 -7.403 170 2HD1 LEU 24 2HD1 LEU 24 -4.280 0.081 -5.745 171 3HD1 LEU 24 3HD1 LEU 24 -4.866 1.483 -6.662 172 1HD2 LEU 24 1HD2 LEU 24 -1.511 3.192 -6.724 173 2HD2 LEU 24 2HD2 LEU 24 -2.289 2.204 -7.968 174 3HD2 LEU 24 3HD2 LEU 24 -3.225 3.453 -7.112 175 H ARG 25 H ARG 25 -0.638 1.398 -3.113 176 HA ARG 25 HA ARG 25 -0.099 -1.199 -4.166 177 1HB ARG 25 1HB ARG 25 1.397 1.016 -2.984 178 2HB ARG 25 2HB ARG 25 1.964 -0.490 -2.281 179 1HG ARG 25 1HG ARG 25 1.670 0.037 -5.269 180 2HG ARG 25 2HG ARG 25 3.181 0.206 -4.378 181 1HD ARG 25 1HD ARG 25 1.851 -2.431 -3.988 182 2HD ARG 25 2HD ARG 25 2.278 -2.087 -5.668 183 HE ARG 25 HE ARG 25 4.501 -1.460 -3.997 184 1HH1 ARG 25 2HH2 ARG 25 2.756 -4.257 -5.139 185 2HH1 ARG 25 1HH2 ARG 25 4.119 -5.328 -5.083 186 1HH2 ARG 25 2HH1 ARG 25 6.292 -2.821 -3.983 187 2HH2 ARG 25 1HH1 ARG 25 6.099 -4.513 -4.375 188 H ARG 26 H ARG 26 -0.354 -0.171 -0.758 189 HA ARG 26 HA ARG 26 0.036 -2.811 0.301 190 1HB ARG 26 1HB ARG 26 0.078 -0.416 1.439 191 2HB ARG 26 2HB ARG 26 -1.630 -0.721 1.726 192 1HG ARG 26 1HG ARG 26 -0.104 -3.100 2.471 193 2HG ARG 26 2HG ARG 26 0.723 -1.698 3.105 194 1HD ARG 26 1HD ARG 26 -1.997 -1.252 3.781 195 2HD ARG 26 2HD ARG 26 -1.779 -2.981 3.962 196 HE ARG 26 HE ARG 26 -0.327 -2.631 5.748 197 1HH1 ARG 26 2HH2 ARG 26 -0.889 0.445 4.180 198 2HH1 ARG 26 1HH2 ARG 26 -0.067 1.373 5.407 199 1HH2 ARG 26 2HH1 ARG 26 0.739 -1.422 7.303 200 2HH2 ARG 26 1HH1 ARG 26 0.827 0.314 7.169 201 H TYR 27 H TYR 27 -2.929 -1.103 -0.655 202 HA TYR 27 HA TYR 27 -4.854 -2.951 0.290 203 1HB TYR 27 1HB TYR 27 -5.344 -0.654 -0.396 204 2HB TYR 27 2HB TYR 27 -4.838 -1.005 -2.045 205 HD1 TYR 27 1HD TYR 27 -7.161 -2.588 0.465 206 HD2 TYR 27 2HD TYR 27 -6.620 -1.061 -3.536 207 HE1 TYR 27 1HE TYR 27 -9.545 -3.114 -0.066 208 HE2 TYR 27 2HE TYR 27 -8.986 -1.573 -4.057 209 HH TYR 27 HH TYR 27 -11.035 -2.188 -3.125 210 H ILE 28 H ILE 28 -3.273 -2.674 -2.955 211 HA ILE 28 HA ILE 28 -4.445 -5.017 -4.078 212 HB ILE 28 HB ILE 28 -1.803 -3.620 -4.598 213 2HG1 ILE 28 2HG1 ILE 28 -4.055 -2.517 -5.167 214 1HG2 ILE 28 1HG2 ILE 28 -2.795 -6.246 -5.671 215 2HG2 ILE 28 2HG2 ILE 28 -2.178 -5.132 -6.872 216 3HG2 ILE 28 3HG2 ILE 28 -1.144 -5.609 -5.520 217 1HD1 ILE 28 1HD1 ILE 28 -2.040 -1.748 -6.298 218 2HD1 ILE 28 2HD1 ILE 28 -2.130 -3.075 -7.471 219 3HD1 ILE 28 3HD1 ILE 28 -3.391 -1.847 -7.457 220 H ASN 29 H ASN 29 -1.378 -4.692 -2.192 221 HA ASN 29 HA ASN 29 -0.742 -7.462 -2.227 222 1HB ASN 29 1HB ASN 29 0.738 -5.546 -1.452 223 2HB ASN 29 2HB ASN 29 -0.175 -5.535 0.064 224 1HD2 ASN 29 1HD2 ASN 29 1.787 -6.126 1.297 225 2HD2 ASN 29 2HD2 ASN 29 2.396 -7.766 1.107 226 H MET 30 H MET 30 -2.703 -5.635 0.184 227 HA MET 30 HA MET 30 -3.365 -7.840 1.831 228 1HB MET 30 1HB MET 30 -3.761 -5.308 2.227 229 2HB MET 30 2HB MET 30 -5.233 -5.501 1.266 230 1HG MET 30 1HG MET 30 -5.578 -7.580 2.981 231 2HG MET 30 2HG MET 30 -4.498 -6.606 3.968 232 1HE MET 30 1HE MET 30 -7.792 -6.175 1.681 233 2HE MET 30 2HE MET 30 -7.929 -7.451 2.910 234 H LEU 31 H LEU 31 -5.155 -6.567 -1.052 235 HA LEU 31 HA LEU 31 -7.234 -8.525 -1.052 236 1HB LEU 31 1HB LEU 31 -5.964 -6.610 -3.049 237 2HB LEU 31 2HB LEU 31 -7.178 -7.748 -3.569 238 HG LEU 31 HG LEU 31 -7.646 -5.699 -1.354 239 1HD1 LEU 31 1HD1 LEU 31 -9.080 -4.684 -3.249 240 2HD1 LEU 31 2HD1 LEU 31 -7.326 -4.460 -3.310 241 3HD1 LEU 31 3HD1 LEU 31 -8.111 -5.665 -4.355 242 1HD2 LEU 31 1HD2 LEU 31 -9.242 -7.357 -0.967 243 2HD2 LEU 31 2HD2 LEU 31 -10.103 -6.305 -2.095 244 3HD2 LEU 31 3HD2 LEU 31 -9.361 -7.809 -2.683 245 H THR 32 H THR 32 -3.924 -8.685 -2.053 246 HA THR 32 HA THR 32 -4.356 -11.271 -3.464 247 HB THR 32 HB THR 32 -1.784 -9.687 -3.515 248 HG1 THR 32 1HG THR 32 -3.355 -8.282 -4.191 249 1HG2 THR 32 1HG2 THR 32 -3.121 -11.495 -5.591 250 2HG2 THR 32 2HG2 THR 32 -1.512 -10.750 -5.702 251 3HG2 THR 32 3HG2 THR 32 -1.811 -12.023 -4.519 252 H ARG 33 H ARG 33 -4.236 -10.680 -0.433 253 HA ARG 33 HA ARG 33 -2.047 -11.975 0.766 254 1HB ARG 33 1HB ARG 33 -4.905 -11.538 1.495 255 2HB ARG 33 2HB ARG 33 -4.217 -12.997 2.171 256 1HG ARG 33 1HG ARG 33 -2.244 -11.458 2.964 257 2HG ARG 33 2HG ARG 33 -3.407 -10.143 2.675 258 1HD ARG 33 1HD ARG 33 -4.940 -12.042 4.034 259 2HD ARG 33 2HD ARG 33 -3.341 -12.274 4.757 260 HE ARG 33 HE ARG 33 -3.851 -9.512 4.773 261 1HH1 ARG 33 2HH2 ARG 33 -5.369 -12.320 6.177 262 2HH1 ARG 33 1HH2 ARG 33 -5.994 -11.454 7.553 263 1HH2 ARG 33 2HH1 ARG 33 -4.699 -8.394 6.550 264 2HH2 ARG 33 1HH1 ARG 33 -5.632 -9.253 7.725 265 HA PRO 34 HA PRO 34 -3.766 -16.312 0.080 266 1HB PRO 34 1HB PRO 34 -5.945 -16.839 -1.503 267 2HB PRO 34 2HB PRO 34 -6.034 -16.462 0.240 268 1HG PRO 34 1HG PRO 34 -6.650 -14.678 -2.102 269 2HG PRO 34 2HG PRO 34 -7.388 -14.707 -0.473 270 1HD PRO 34 1HD PRO 34 -5.408 -12.934 -1.390 271 2HD PRO 34 2HD PRO 34 -5.868 -13.199 0.311 272 H ARG 35 H ARG 35 -1.899 -16.424 -0.981 273 HA ARG 35 HA ARG 35 -1.955 -17.413 -3.690 274 1HB ARG 35 1HB ARG 35 -1.710 -14.674 -3.722 275 2HB ARG 35 2HB ARG 35 -0.024 -15.111 -3.522 276 1HG ARG 35 1HG ARG 35 -0.341 -14.975 -5.859 277 2HG ARG 35 2HG ARG 35 -0.342 -16.709 -5.527 278 1HD ARG 35 1HD ARG 35 -3.063 -15.801 -5.276 279 2HD ARG 35 2HD ARG 35 -2.397 -15.002 -6.702 280 HE ARG 35 HE ARG 35 -1.842 -17.870 -6.602 281 1HH1 ARG 35 2HH2 ARG 35 -4.275 -15.561 -7.562 282 2HH1 ARG 35 1HH2 ARG 35 -5.027 -16.636 -8.709 283 1HH2 ARG 35 2HH1 ARG 35 -2.762 -19.225 -8.075 284 2HH2 ARG 35 1HH1 ARG 35 -4.214 -18.772 -8.930 285 H TYR 36 H TYR 36 0.019 -16.214 -1.050 286 HA TYR 36 HA TYR 36 2.402 -17.688 -1.650 287 1HB TYR 36 1HB TYR 36 1.745 -15.572 -0.033 288 2HB TYR 36 2HB TYR 36 1.848 -16.838 1.168 289 HD1 TYR 36 1HD TYR 36 3.631 -14.481 -0.834 290 HD2 TYR 36 2HD TYR 36 4.081 -18.267 1.181 291 HE1 TYR 36 1HE TYR 36 6.113 -14.206 -0.861 292 HE2 TYR 36 2HE TYR 36 6.559 -18.020 1.080 293 HH TYR 36 HH TYR 36 8.304 -16.786 -0.105 294 1HN NH2 37 1HN NH2 37 3.075 -19.793 -0.991 295 2HN NH2 37 2HN NH2 37 2.040 -20.772 0.058 Start of MODEL 7 1 1H ALA 1 1H ALA 1 -15.569 1.300 -13.239 2 2H ALA 1 2H ALA 1 -15.428 0.871 -14.815 3 3H ALA 1 3H ALA 1 -15.980 -0.227 -13.716 4 HA ALA 1 HA ALA 1 -13.715 0.308 -12.586 5 1HB ALA 1 1HB ALA 1 -14.694 -1.908 -14.102 6 2HB ALA 1 2HB ALA 1 -13.003 -1.628 -14.577 7 3HB ALA 1 3HB ALA 1 -13.400 -1.859 -12.880 8 HA PRO 2 HA PRO 2 -11.187 1.711 -16.326 9 1HB PRO 2 1HB PRO 2 -12.336 1.998 -18.821 10 2HB PRO 2 2HB PRO 2 -11.554 0.497 -18.252 11 1HG PRO 2 1HG PRO 2 -14.464 1.106 -18.545 12 2HG PRO 2 2HG PRO 2 -13.613 -0.465 -18.637 13 1HD PRO 2 1HD PRO 2 -15.034 0.644 -16.445 14 2HD PRO 2 2HD PRO 2 -14.070 -0.857 -16.441 15 H LEU 3 H LEU 3 -11.173 3.769 -17.704 16 HA LEU 3 HA LEU 3 -11.387 5.977 -17.864 17 1HB LEU 3 1HB LEU 3 -13.392 5.845 -18.884 18 2HB LEU 3 2HB LEU 3 -14.267 5.209 -17.525 19 HG LEU 3 HG LEU 3 -13.277 8.018 -17.201 20 1HD1 LEU 3 1HD1 LEU 3 -15.092 7.177 -19.391 21 2HD1 LEU 3 2HD1 LEU 3 -15.696 8.490 -18.364 22 3HD1 LEU 3 3HD1 LEU 3 -14.126 8.651 -19.162 23 1HD2 LEU 3 1HD2 LEU 3 -15.467 8.226 -16.061 24 2HD2 LEU 3 2HD2 LEU 3 -15.861 6.545 -16.502 25 3HD2 LEU 3 3HD2 LEU 3 -14.520 6.893 -15.395 26 H GLU 4 H GLU 4 -10.849 7.747 -16.669 27 HA GLU 4 HA GLU 4 -10.368 7.249 -13.885 28 1HB GLU 4 1HB GLU 4 -10.034 9.717 -15.635 29 2HB GLU 4 2HB GLU 4 -9.691 9.724 -13.913 30 1HG GLU 4 1HG GLU 4 -7.597 9.216 -14.696 31 2HG GLU 4 2HG GLU 4 -8.220 7.606 -14.372 32 HA PRO 5 HA PRO 5 -14.103 8.667 -12.084 33 1HB PRO 5 1HB PRO 5 -13.284 9.441 -9.538 34 2HB PRO 5 2HB PRO 5 -13.401 7.768 -10.124 35 1HG PRO 5 1HG PRO 5 -10.958 9.477 -9.799 36 2HG PRO 5 2HG PRO 5 -11.152 7.706 -9.587 37 1HD PRO 5 1HD PRO 5 -10.078 8.994 -11.837 38 2HD PRO 5 2HD PRO 5 -10.673 7.310 -11.783 39 H VAL 6 H VAL 6 -13.575 10.433 -13.859 40 HA VAL 6 HA VAL 6 -13.903 12.545 -14.669 41 HB VAL 6 HB VAL 6 -14.864 13.174 -11.855 42 1HG1 VAL 6 1HG1 VAL 6 -16.098 15.087 -13.200 43 2HG1 VAL 6 2HG1 VAL 6 -14.547 15.284 -12.409 44 3HG1 VAL 6 3HG1 VAL 6 -14.616 15.019 -14.170 45 1HG2 VAL 6 1HG2 VAL 6 -16.913 13.168 -13.931 46 2HG2 VAL 6 2HG2 VAL 6 -16.080 11.612 -13.864 47 3HG2 VAL 6 3HG2 VAL 6 -16.804 12.277 -12.398 48 H TYR 7 H TYR 7 -12.686 14.567 -14.872 49 HA TYR 7 HA TYR 7 -10.725 15.732 -14.824 50 1HB TYR 7 1HB TYR 7 -11.547 15.461 -11.975 51 2HB TYR 7 2HB TYR 7 -9.911 16.003 -12.250 52 HD1 TYR 7 1HD TYR 7 -13.331 17.054 -12.132 53 HD2 TYR 7 2HD TYR 7 -9.477 17.947 -13.811 54 HE1 TYR 7 1HE TYR 7 -14.051 19.426 -12.503 55 HE2 TYR 7 2HE TYR 7 -10.158 20.300 -14.162 56 HH TYR 7 HH TYR 7 -11.745 21.873 -13.551 57 HA PRO 8 HA PRO 8 -7.908 12.097 -14.632 58 1HB PRO 8 1HB PRO 8 -6.716 12.385 -17.097 59 2HB PRO 8 2HB PRO 8 -8.262 11.565 -16.806 60 1HG PRO 8 1HG PRO 8 -7.789 14.306 -17.927 61 2HG PRO 8 2HG PRO 8 -9.078 13.127 -18.301 62 1HD PRO 8 1HD PRO 8 -9.267 15.356 -16.568 63 2HD PRO 8 2HD PRO 8 -10.428 14.001 -16.655 64 H GLY 9 H GLY 9 -7.275 13.759 -12.936 65 1HA GLY 9 1HA GLY 9 -4.653 14.025 -12.388 66 2HA GLY 9 2HA GLY 9 -4.873 15.377 -13.513 67 H ASP 10 H ASP 10 -5.273 14.286 -10.275 68 HA ASP 10 HA ASP 10 -6.937 16.596 -9.480 69 1HB ASP 10 1HB ASP 10 -5.660 14.582 -7.618 70 2HB ASP 10 2HB ASP 10 -7.027 15.641 -7.313 71 H ASN 11 H ASN 11 -6.166 17.935 -7.631 72 HA ASN 11 HA ASN 11 -3.217 18.256 -7.419 73 1HB ASN 11 1HB ASN 11 -3.465 20.661 -7.546 74 2HB ASN 11 2HB ASN 11 -4.068 19.908 -9.018 75 1HD2 ASN 11 1HD2 ASN 11 -4.736 22.388 -6.942 76 2HD2 ASN 11 2HD2 ASN 11 -6.500 22.375 -7.119 77 H ALA 12 H ALA 12 -3.357 17.051 -5.475 78 HA ALA 12 HA ALA 12 -4.499 18.582 -3.190 79 1HB ALA 12 1HB ALA 12 -5.452 16.162 -3.901 80 2HB ALA 12 2HB ALA 12 -4.088 15.640 -2.886 81 3HB ALA 12 3HB ALA 12 -5.347 16.713 -2.223 82 H THR 13 H THR 13 -3.383 17.946 -1.106 83 HA THR 13 HA THR 13 -0.722 18.795 -1.127 84 HB THR 13 HB THR 13 -1.980 19.014 0.843 85 HG1 THR 13 1HG THR 13 0.056 18.765 1.455 86 1HG2 THR 13 1HG2 THR 13 -3.275 16.696 0.494 87 2HG2 THR 13 2HG2 THR 13 -1.958 16.100 1.514 88 3HG2 THR 13 3HG2 THR 13 -3.031 17.372 2.107 89 HA PRO 14 HA PRO 14 1.509 15.216 -2.452 90 1HB PRO 14 1HB PRO 14 4.025 15.802 -1.439 91 2HB PRO 14 2HB PRO 14 3.331 16.469 -2.936 92 1HG PRO 14 1HG PRO 14 3.675 17.782 -0.280 93 2HG PRO 14 2HG PRO 14 3.613 18.515 -1.910 94 1HD PRO 14 1HD PRO 14 1.546 18.421 -0.008 95 2HD PRO 14 2HD PRO 14 1.351 18.863 -1.718 96 H GLU 15 H GLU 15 1.114 16.061 0.886 97 HA GLU 15 HA GLU 15 2.260 13.587 1.928 98 1HB GLU 15 1HB GLU 15 1.809 16.147 2.949 99 2HB GLU 15 2HB GLU 15 0.482 15.266 3.666 100 1HG GLU 15 1HG GLU 15 1.859 14.367 5.215 101 2HG GLU 15 2HG GLU 15 2.912 13.687 3.976 102 H GLN 16 H GLN 16 -0.723 14.477 0.593 103 HA GLN 16 HA GLN 16 -2.129 12.166 1.879 104 1HB GLN 16 1HB GLN 16 -3.250 14.358 1.940 105 2HB GLN 16 2HB GLN 16 -3.271 14.400 0.161 106 1HG GLN 16 1HG GLN 16 -4.793 12.542 0.077 107 2HG GLN 16 2HG GLN 16 -4.528 12.170 1.792 108 1HE2 GLN 16 1HE2 GLN 16 -6.470 12.599 2.856 109 2HE2 GLN 16 2HE2 GLN 16 -7.336 14.130 2.594 110 H MET 17 H MET 17 -0.952 13.459 -1.217 111 HA MET 17 HA MET 17 -2.086 11.385 -2.874 112 1HB MET 17 1HB MET 17 -0.386 13.785 -3.150 113 2HB MET 17 2HB MET 17 0.164 12.478 -4.167 114 1HG MET 17 1HG MET 17 -2.795 12.966 -4.150 115 2HG MET 17 2HG MET 17 -1.802 14.227 -4.858 116 1HE MET 17 1HE MET 17 -0.819 13.114 -8.206 117 2HE MET 17 2HE MET 17 -1.993 14.216 -7.459 118 H ALA 18 H ALA 18 1.174 11.828 -1.334 119 HA ALA 18 HA ALA 18 2.212 9.356 -2.360 120 1HB ALA 18 1HB ALA 18 3.722 11.024 -1.524 121 2HB ALA 18 2HB ALA 18 2.883 11.107 0.042 122 3HB ALA 18 3HB ALA 18 3.813 9.658 -0.394 123 H ARG 19 H ARG 19 -0.013 10.077 0.192 124 HA ARG 19 HA ARG 19 0.262 7.464 1.491 125 1HB ARG 19 1HB ARG 19 -0.962 9.989 2.163 126 2HB ARG 19 2HB ARG 19 -2.208 8.755 2.221 127 1HG ARG 19 1HG ARG 19 0.518 8.481 3.547 128 2HG ARG 19 2HG ARG 19 -0.881 9.131 4.384 129 1HD ARG 19 1HD ARG 19 -0.996 6.384 3.086 130 2HD ARG 19 2HD ARG 19 -0.284 6.628 4.687 131 HE ARG 19 HE ARG 19 -2.929 7.809 4.407 132 1HH1 ARG 19 2HH2 ARG 19 -1.273 4.866 5.234 133 2HH1 ARG 19 1HH2 ARG 19 -2.553 4.260 6.245 134 1HH2 ARG 19 2HH1 ARG 19 -4.537 7.073 5.811 135 2HH2 ARG 19 1HH1 ARG 19 -4.393 5.497 6.515 136 H TYR 20 H TYR 20 -2.190 9.000 -0.633 137 HA TYR 20 HA TYR 20 -3.996 6.859 -0.848 138 1HB TYR 20 1HB TYR 20 -3.202 9.277 -2.440 139 2HB TYR 20 2HB TYR 20 -4.053 8.035 -3.302 140 HD1 TYR 20 1HD TYR 20 -6.284 8.619 -3.628 141 HD2 TYR 20 2HD TYR 20 -4.433 9.477 0.174 142 HE1 TYR 20 1HE TYR 20 -8.445 9.506 -2.773 143 HE2 TYR 20 2HE TYR 20 -6.594 10.369 1.017 144 HH TYR 20 HH TYR 20 -9.544 9.796 -0.380 145 H TYR 21 H TYR 21 -1.148 7.590 -2.898 146 HA TYR 21 HA TYR 21 -1.330 5.290 -4.570 147 1HB TYR 21 1HB TYR 21 0.018 7.375 -4.919 148 2HB TYR 21 2HB TYR 21 1.141 6.840 -3.681 149 HD1 TYR 21 1HD TYR 21 2.198 4.365 -4.096 150 HD2 TYR 21 2HD TYR 21 0.477 6.901 -7.141 151 HE1 TYR 21 1HE TYR 21 3.360 3.062 -5.836 152 HE2 TYR 21 2HE TYR 21 1.720 5.613 -8.885 153 HH TYR 21 HH TYR 21 2.941 2.645 -8.501 154 H SER 22 H SER 22 0.529 5.795 -1.538 155 HA SER 22 HA SER 22 1.758 3.192 -1.486 156 1HB SER 22 1HB SER 22 2.593 5.076 -0.151 157 2HB SER 22 2HB SER 22 1.077 5.126 0.768 158 HG SER 22 HG SER 22 2.514 3.933 1.955 159 H ALA 23 H ALA 23 -1.310 4.444 -0.145 160 HA ALA 23 HA ALA 23 -2.134 2.034 1.109 161 1HB ALA 23 1HB ALA 23 -3.147 4.495 1.205 162 2HB ALA 23 2HB ALA 23 -4.157 3.889 -0.127 163 3HB ALA 23 3HB ALA 23 -4.155 3.064 1.445 164 H LEU 24 H LEU 24 -2.609 3.198 -2.314 165 HA LEU 24 HA LEU 24 -4.189 0.997 -3.171 166 1HB LEU 24 1HB LEU 24 -4.136 2.837 -4.609 167 2HB LEU 24 2HB LEU 24 -2.423 3.086 -4.421 168 HG LEU 24 HG LEU 24 -2.047 0.965 -5.769 169 1HD1 LEU 24 1HD1 LEU 24 -4.241 -0.046 -5.670 170 2HD1 LEU 24 2HD1 LEU 24 -5.010 1.411 -6.337 171 3HD1 LEU 24 3HD1 LEU 24 -3.950 0.427 -7.352 172 1HD2 LEU 24 1HD2 LEU 24 -1.435 2.554 -7.174 173 2HD2 LEU 24 2HD2 LEU 24 -3.040 2.445 -7.914 174 3HD2 LEU 24 3HD2 LEU 24 -2.720 3.655 -6.664 175 H ARG 25 H ARG 25 -0.609 1.384 -3.098 176 HA ARG 25 HA ARG 25 -0.043 -1.197 -4.198 177 1HB ARG 25 1HB ARG 25 1.627 0.725 -3.778 178 2HB ARG 25 2HB ARG 25 1.632 0.238 -2.084 179 1HG ARG 25 1HG ARG 25 3.478 -0.940 -2.910 180 2HG ARG 25 2HG ARG 25 2.214 -2.165 -3.023 181 1HD ARG 25 1HD ARG 25 1.835 -1.312 -5.439 182 2HD ARG 25 2HD ARG 25 3.360 -0.423 -5.233 183 HE ARG 25 HE ARG 25 3.829 -3.113 -4.502 184 1HH1 ARG 25 2HH2 ARG 25 2.978 -1.387 -7.421 185 2HH1 ARG 25 1HH2 ARG 25 3.677 -2.579 -8.482 186 1HH2 ARG 25 2HH1 ARG 25 4.754 -4.629 -5.907 187 2HH2 ARG 25 1HH1 ARG 25 4.674 -4.363 -7.624 188 H ARG 26 H ARG 26 -0.321 -0.218 -0.767 189 HA ARG 26 HA ARG 26 0.061 -2.876 0.255 190 1HB ARG 26 1HB ARG 26 0.355 -0.710 1.487 191 2HB ARG 26 2HB ARG 26 -1.405 -0.566 1.590 192 1HG ARG 26 1HG ARG 26 -1.620 -2.496 2.939 193 2HG ARG 26 2HG ARG 26 -0.005 -3.101 2.531 194 1HD ARG 26 1HD ARG 26 1.000 -1.962 4.151 195 2HD ARG 26 2HD ARG 26 0.156 -0.450 3.768 196 HE ARG 26 HE ARG 26 -1.803 -1.913 4.990 197 1HH1 ARG 26 2HH2 ARG 26 1.450 -1.099 5.996 198 2HH1 ARG 26 1HH2 ARG 26 1.060 -1.056 7.687 199 1HH2 ARG 26 2HH1 ARG 26 -2.336 -1.704 7.163 200 2HH2 ARG 26 1HH1 ARG 26 -1.107 -1.361 8.329 201 H TYR 27 H TYR 27 -2.883 -1.080 -0.521 202 HA TYR 27 HA TYR 27 -4.837 -2.909 0.361 203 1HB TYR 27 1HB TYR 27 -5.312 -0.597 -0.327 204 2HB TYR 27 2HB TYR 27 -4.803 -0.958 -1.976 205 HD1 TYR 27 1HD TYR 27 -7.133 -2.517 0.541 206 HD2 TYR 27 2HD TYR 27 -6.594 -1.015 -3.471 207 HE1 TYR 27 1HE TYR 27 -9.487 -3.053 0.030 208 HE2 TYR 27 2HE TYR 27 -8.973 -1.535 -3.977 209 HH TYR 27 HH TYR 27 -11.171 -2.515 -1.409 210 H ILE 28 H ILE 28 -3.276 -2.620 -2.882 211 HA ILE 28 HA ILE 28 -4.472 -4.943 -4.015 212 HB ILE 28 HB ILE 28 -1.824 -3.574 -4.548 213 2HG1 ILE 28 2HG1 ILE 28 -3.961 -2.388 -5.132 214 1HG2 ILE 28 1HG2 ILE 28 -1.928 -5.043 -6.730 215 2HG2 ILE 28 2HG2 ILE 28 -1.320 -5.763 -5.249 216 3HG2 ILE 28 3HG2 ILE 28 -2.989 -6.095 -5.779 217 1HD1 ILE 28 1HD1 ILE 28 -1.734 -2.363 -6.582 218 2HD1 ILE 28 2HD1 ILE 28 -2.764 -3.214 -7.764 219 3HD1 ILE 28 3HD1 ILE 28 -3.219 -1.617 -7.194 220 H ASN 29 H ASN 29 -1.306 -4.705 -2.227 221 HA ASN 29 HA ASN 29 -0.787 -7.488 -2.239 222 1HB ASN 29 1HB ASN 29 0.843 -5.836 -1.471 223 2HB ASN 29 2HB ASN 29 -0.166 -5.458 -0.068 224 1HD2 ASN 29 1HD2 ASN 29 1.582 -6.030 1.378 225 2HD2 ASN 29 2HD2 ASN 29 1.956 -7.736 1.614 226 H MET 30 H MET 30 -2.715 -5.643 0.170 227 HA MET 30 HA MET 30 -3.528 -7.877 1.738 228 1HB MET 30 1HB MET 30 -4.270 -5.007 1.459 229 2HB MET 30 2HB MET 30 -5.569 -6.029 2.046 230 1HG MET 30 1HG MET 30 -4.559 -6.491 4.018 231 2HG MET 30 2HG MET 30 -2.951 -6.582 3.319 232 1HE MET 30 1HE MET 30 -5.815 -4.481 4.344 233 2HE MET 30 2HE MET 30 -5.056 -3.339 5.474 234 H LEU 31 H LEU 31 -4.857 -6.768 -1.378 235 HA LEU 31 HA LEU 31 -7.179 -8.520 -1.219 236 1HB LEU 31 1HB LEU 31 -5.790 -6.842 -3.342 237 2HB LEU 31 2HB LEU 31 -7.085 -7.923 -3.762 238 HG LEU 31 HG LEU 31 -7.432 -5.817 -1.594 239 1HD1 LEU 31 1HD1 LEU 31 -6.733 -4.642 -3.610 240 2HD1 LEU 31 2HD1 LEU 31 -7.897 -5.559 -4.598 241 3HD1 LEU 31 3HD1 LEU 31 -8.472 -4.417 -3.371 242 1HD2 LEU 31 1HD2 LEU 31 -9.452 -7.161 -3.440 243 2HD2 LEU 31 2HD2 LEU 31 -9.114 -7.701 -1.786 244 3HD2 LEU 31 3HD2 LEU 31 -9.794 -6.082 -2.062 245 H THR 32 H THR 32 -3.841 -8.828 -2.056 246 HA THR 32 HA THR 32 -4.246 -11.422 -3.363 247 HB THR 32 HB THR 32 -1.998 -11.443 -3.937 248 HG1 THR 32 1HG THR 32 -1.662 -9.625 -1.782 249 1HG2 THR 32 1HG2 THR 32 -3.411 -9.095 -4.599 250 2HG2 THR 32 2HG2 THR 32 -1.826 -8.538 -4.065 251 3HG2 THR 32 3HG2 THR 32 -1.959 -9.722 -5.369 252 H ARG 33 H ARG 33 -3.531 -10.266 -0.241 253 HA ARG 33 HA ARG 33 -2.360 -12.501 0.987 254 1HB ARG 33 1HB ARG 33 -3.364 -10.042 1.818 255 2HB ARG 33 2HB ARG 33 -4.457 -11.136 2.633 256 1HG ARG 33 1HG ARG 33 -1.560 -11.860 2.818 257 2HG ARG 33 2HG ARG 33 -1.989 -10.323 3.527 258 1HD ARG 33 1HD ARG 33 -3.881 -12.510 4.251 259 2HD ARG 33 2HD ARG 33 -2.228 -12.828 4.747 260 HE ARG 33 HE ARG 33 -4.021 -10.759 5.789 261 1HH1 ARG 33 2HH2 ARG 33 -0.704 -11.702 5.485 262 2HH1 ARG 33 1HH2 ARG 33 -0.098 -10.604 6.711 263 1HH2 ARG 33 2HH1 ARG 33 -3.284 -9.429 7.501 264 2HH2 ARG 33 1HH1 ARG 33 -1.566 -9.358 7.805 265 HA PRO 34 HA PRO 34 -6.492 -14.686 1.634 266 1HB PRO 34 1HB PRO 34 -8.776 -13.866 0.275 267 2HB PRO 34 2HB PRO 34 -8.319 -13.317 1.910 268 1HG PRO 34 1HG PRO 34 -8.094 -11.862 -0.697 269 2HG PRO 34 2HG PRO 34 -8.330 -11.212 0.957 270 1HD PRO 34 1HD PRO 34 -5.925 -11.360 -0.495 271 2HD PRO 34 2HD PRO 34 -6.085 -10.993 1.238 272 H ARG 35 H ARG 35 -4.973 -13.984 -1.124 273 HA ARG 35 HA ARG 35 -4.697 -16.275 -2.422 274 1HB ARG 35 1HB ARG 35 -7.471 -15.344 -3.008 275 2HB ARG 35 2HB ARG 35 -6.563 -15.839 -4.416 276 1HG ARG 35 1HG ARG 35 -6.229 -18.013 -3.726 277 2HG ARG 35 2HG ARG 35 -6.571 -17.677 -2.019 278 1HD ARG 35 1HD ARG 35 -8.903 -17.245 -2.473 279 2HD ARG 35 2HD ARG 35 -8.617 -17.317 -4.226 280 HE ARG 35 HE ARG 35 -7.890 -19.729 -2.721 281 1HH1 ARG 35 2HH2 ARG 35 -10.478 -18.169 -4.474 282 2HH1 ARG 35 1HH2 ARG 35 -11.171 -19.671 -5.046 283 1HH2 ARG 35 2HH1 ARG 35 -8.863 -21.659 -3.369 284 2HH2 ARG 35 1HH1 ARG 35 -10.322 -21.602 -4.326 285 H TYR 36 H TYR 36 -6.139 -13.473 -3.982 286 HA TYR 36 HA TYR 36 -3.697 -12.482 -5.139 287 1HB TYR 36 1HB TYR 36 -4.606 -14.779 -6.422 288 2HB TYR 36 2HB TYR 36 -5.353 -13.514 -7.370 289 HD1 TYR 36 1HD TYR 36 -4.117 -13.240 -9.352 290 HD2 TYR 36 2HD TYR 36 -1.977 -13.862 -5.656 291 HE1 TYR 36 1HE TYR 36 -1.957 -12.950 -10.551 292 HE2 TYR 36 2HE TYR 36 0.168 -13.527 -6.840 293 HH TYR 36 HH TYR 36 0.303 -12.629 -10.284 294 1HN NH2 37 1HN NH2 37 -7.329 -12.654 -5.720 295 2HN NH2 37 2HN NH2 37 -7.369 -10.898 -5.850 Start of MODEL 8 1 1H ALA 1 1H ALA 1 2.910 8.228 22.392 2 2H ALA 1 2H ALA 1 2.258 7.497 21.061 3 3H ALA 1 3H ALA 1 2.283 9.132 21.159 4 HA ALA 1 HA ALA 1 0.842 7.439 23.061 5 1HB ALA 1 1HB ALA 1 0.078 9.360 24.040 6 2HB ALA 1 2HB ALA 1 1.550 10.060 23.364 7 3HB ALA 1 3HB ALA 1 0.003 10.258 22.508 8 HA PRO 2 HA PRO 2 -2.258 6.773 19.953 9 1HB PRO 2 1HB PRO 2 -4.647 6.955 21.316 10 2HB PRO 2 2HB PRO 2 -3.543 5.564 21.391 11 1HG PRO 2 1HG PRO 2 -4.011 7.689 23.431 12 2HG PRO 2 2HG PRO 2 -3.456 6.006 23.649 13 1HD PRO 2 1HD PRO 2 -1.880 8.372 23.613 14 2HD PRO 2 2HD PRO 2 -1.262 6.693 23.608 15 H LEU 3 H LEU 3 -2.299 8.315 18.437 16 HA LEU 3 HA LEU 3 -3.093 11.064 18.824 17 1HB LEU 3 1HB LEU 3 -2.739 9.303 16.353 18 2HB LEU 3 2HB LEU 3 -3.257 10.968 16.261 19 HG LEU 3 HG LEU 3 -1.015 11.204 17.902 20 1HD1 LEU 3 1HD1 LEU 3 0.776 10.030 16.490 21 2HD1 LEU 3 2HD1 LEU 3 -0.147 9.008 17.597 22 3HD1 LEU 3 3HD1 LEU 3 -0.519 9.006 15.855 23 1HD2 LEU 3 1HD2 LEU 3 -0.931 11.434 14.881 24 2HD2 LEU 3 2HD2 LEU 3 -1.732 12.619 15.942 25 3HD2 LEU 3 3HD2 LEU 3 0.002 12.340 16.096 26 H GLU 4 H GLU 4 -4.885 11.978 17.380 27 HA GLU 4 HA GLU 4 -7.356 11.061 18.414 28 1HB GLU 4 1HB GLU 4 -6.364 13.283 16.780 29 2HB GLU 4 2HB GLU 4 -7.892 12.710 16.142 30 1HG GLU 4 1HG GLU 4 -9.098 13.417 17.946 31 2HG GLU 4 2HG GLU 4 -7.862 12.971 19.109 32 HA PRO 5 HA PRO 5 -8.706 8.010 15.564 33 1HB PRO 5 1HB PRO 5 -11.464 8.389 15.541 34 2HB PRO 5 2HB PRO 5 -10.547 7.622 16.853 35 1HG PRO 5 1HG PRO 5 -11.735 10.358 16.745 36 2HG PRO 5 2HG PRO 5 -11.403 9.309 18.158 37 1HD PRO 5 1HD PRO 5 -9.846 11.482 17.211 38 2HD PRO 5 2HD PRO 5 -9.384 10.310 18.478 39 H VAL 6 H VAL 6 -10.504 7.859 13.650 40 HA VAL 6 HA VAL 6 -9.529 9.014 11.353 41 HB VAL 6 HB VAL 6 -11.747 8.580 10.319 42 1HG1 VAL 6 1HG1 VAL 6 -10.222 6.765 10.338 43 2HG1 VAL 6 2HG1 VAL 6 -10.495 6.427 12.058 44 3HG1 VAL 6 3HG1 VAL 6 -11.770 6.093 10.882 45 1HG2 VAL 6 1HG2 VAL 6 -13.544 7.502 11.592 46 2HG2 VAL 6 2HG2 VAL 6 -12.649 7.729 13.110 47 3HG2 VAL 6 3HG2 VAL 6 -13.269 9.121 12.205 48 H TYR 7 H TYR 7 -9.408 10.966 10.496 49 HA TYR 7 HA TYR 7 -11.441 13.020 11.034 50 1HB TYR 7 1HB TYR 7 -9.424 12.816 12.843 51 2HB TYR 7 2HB TYR 7 -8.657 13.891 11.711 52 HD1 TYR 7 1HD TYR 7 -11.940 13.351 13.482 53 HD2 TYR 7 2HD TYR 7 -9.025 16.207 12.094 54 HE1 TYR 7 1HE TYR 7 -13.239 15.176 14.551 55 HE2 TYR 7 2HE TYR 7 -10.327 18.046 13.187 56 HH TYR 7 HH TYR 7 -13.476 17.482 14.718 57 HA PRO 8 HA PRO 8 -9.646 13.347 6.819 58 1HB PRO 8 1HB PRO 8 -12.007 13.935 5.501 59 2HB PRO 8 2HB PRO 8 -11.387 12.287 5.798 60 1HG PRO 8 1HG PRO 8 -13.608 13.731 7.182 61 2HG PRO 8 2HG PRO 8 -13.372 11.975 6.938 62 1HD PRO 8 1HD PRO 8 -12.820 13.481 9.290 63 2HD PRO 8 2HD PRO 8 -12.333 11.792 8.977 64 H GLY 9 H GLY 9 -9.086 15.220 5.769 65 1HA GLY 9 1HA GLY 9 -10.310 17.817 6.382 66 2HA GLY 9 2HA GLY 9 -8.697 17.548 7.050 67 H ASP 10 H ASP 10 -10.604 17.861 4.169 68 HA ASP 10 HA ASP 10 -10.221 18.443 2.037 69 1HB ASP 10 1HB ASP 10 -8.595 20.085 3.141 70 2HB ASP 10 2HB ASP 10 -7.305 18.974 2.664 71 H ASN 11 H ASN 11 -8.931 17.815 0.019 72 HA ASN 11 HA ASN 11 -7.615 15.177 0.200 73 1HB ASN 11 1HB ASN 11 -9.887 14.495 -0.183 74 2HB ASN 11 2HB ASN 11 -10.095 15.707 -1.465 75 1HD2 ASN 11 1HD2 ASN 11 -10.267 14.537 -3.363 76 2HD2 ASN 11 2HD2 ASN 11 -9.051 13.344 -3.837 77 H ALA 12 H ALA 12 -5.798 16.532 -0.145 78 HA ALA 12 HA ALA 12 -4.909 16.580 -2.827 79 1HB ALA 12 1HB ALA 12 -6.252 18.684 -2.940 80 2HB ALA 12 2HB ALA 12 -5.414 19.300 -1.505 81 3HB ALA 12 3HB ALA 12 -4.529 19.049 -3.032 82 H THR 13 H THR 13 -2.726 18.047 -2.654 83 HA THR 13 HA THR 13 -0.744 18.574 -1.730 84 HB THR 13 HB THR 13 -2.259 18.670 0.524 85 HG1 THR 13 1HG THR 13 -0.819 20.144 0.177 86 1HG2 THR 13 1HG2 THR 13 -1.176 17.607 2.374 87 2HG2 THR 13 2HG2 THR 13 -1.556 16.322 1.223 88 3HG2 THR 13 3HG2 THR 13 0.096 16.948 1.347 89 HA PRO 14 HA PRO 14 1.519 14.944 -2.484 90 1HB PRO 14 1HB PRO 14 3.986 15.386 -1.315 91 2HB PRO 14 2HB PRO 14 3.421 16.103 -2.850 92 1HG PRO 14 1HG PRO 14 3.680 17.373 -0.168 93 2HG PRO 14 2HG PRO 14 3.719 18.131 -1.790 94 1HD PRO 14 1HD PRO 14 1.583 18.030 0.056 95 2HD PRO 14 2HD PRO 14 1.438 18.619 -1.615 96 H GLU 15 H GLU 15 1.683 15.905 0.939 97 HA GLU 15 HA GLU 15 2.447 13.363 1.967 98 1HB GLU 15 1HB GLU 15 1.803 15.983 3.022 99 2HB GLU 15 2HB GLU 15 0.734 14.862 3.835 100 1HG GLU 15 1HG GLU 15 2.770 15.149 5.126 101 2HG GLU 15 2HG GLU 15 2.651 13.487 4.546 102 H GLN 16 H GLN 16 -0.587 14.485 0.856 103 HA GLN 16 HA GLN 16 -2.006 12.120 1.953 104 1HB GLN 16 1HB GLN 16 -2.922 14.615 1.844 105 2HB GLN 16 2HB GLN 16 -3.256 14.190 0.162 106 1HG GLN 16 1HG GLN 16 -5.247 13.777 1.325 107 2HG GLN 16 2HG GLN 16 -4.544 12.171 1.098 108 1HE2 GLN 16 1HE2 GLN 16 -6.330 13.777 3.339 109 2HE2 GLN 16 2HE2 GLN 16 -5.532 13.076 4.761 110 H MET 17 H MET 17 -0.784 13.481 -1.125 111 HA MET 17 HA MET 17 -2.059 11.544 -2.847 112 1HB MET 17 1HB MET 17 -0.149 13.781 -3.063 113 2HB MET 17 2HB MET 17 0.218 12.484 -4.150 114 1HG MET 17 1HG MET 17 -2.595 13.566 -3.950 115 2HG MET 17 2HG MET 17 -1.372 14.392 -4.902 116 1HE MET 17 1HE MET 17 -3.330 14.211 -6.542 117 2HE MET 17 2HE MET 17 -1.897 14.038 -7.586 118 H ALA 18 H ALA 18 1.214 11.780 -1.373 119 HA ALA 18 HA ALA 18 2.212 9.340 -2.486 120 1HB ALA 18 1HB ALA 18 3.911 9.614 -0.626 121 2HB ALA 18 2HB ALA 18 3.694 11.067 -1.625 122 3HB ALA 18 3HB ALA 18 2.949 10.980 -0.015 123 H ARG 19 H ARG 19 0.090 10.047 0.155 124 HA ARG 19 HA ARG 19 0.306 7.398 1.392 125 1HB ARG 19 1HB ARG 19 -0.831 9.962 2.126 126 2HB ARG 19 2HB ARG 19 -2.094 8.767 2.213 127 1HG ARG 19 1HG ARG 19 0.629 8.538 3.578 128 2HG ARG 19 2HG ARG 19 -0.885 9.040 4.349 129 1HD ARG 19 1HD ARG 19 -1.826 6.761 3.493 130 2HD ARG 19 2HD ARG 19 -0.133 6.302 3.271 131 HE ARG 19 HE ARG 19 -0.429 7.363 5.892 132 1HH1 ARG 19 2HH2 ARG 19 -1.513 4.556 4.123 133 2HH1 ARG 19 1HH2 ARG 19 -1.763 3.592 5.557 134 1HH2 ARG 19 2HH1 ARG 19 -0.818 6.155 7.721 135 2HH2 ARG 19 1HH1 ARG 19 -1.253 4.478 7.583 136 H TYR 20 H TYR 20 -2.154 9.079 -0.628 137 HA TYR 20 HA TYR 20 -4.049 7.046 -0.892 138 1HB TYR 20 1HB TYR 20 -3.119 9.439 -2.425 139 2HB TYR 20 2HB TYR 20 -3.940 8.239 -3.363 140 HD1 TYR 20 1HD TYR 20 -6.149 8.800 -3.779 141 HD2 TYR 20 2HD TYR 20 -4.471 9.724 0.088 142 HE1 TYR 20 1HE TYR 20 -8.348 9.725 -3.036 143 HE2 TYR 20 2HE TYR 20 -6.657 10.656 0.809 144 HH TYR 20 HH TYR 20 -8.703 11.457 -0.055 145 H TYR 21 H TYR 21 -1.169 7.608 -2.956 146 HA TYR 21 HA TYR 21 -1.453 5.211 -4.512 147 1HB TYR 21 1HB TYR 21 0.736 7.219 -3.973 148 2HB TYR 21 2HB TYR 21 1.155 5.707 -4.756 149 HD1 TYR 21 1HD TYR 21 0.184 5.028 -6.910 150 HD2 TYR 21 2HD TYR 21 -0.539 8.941 -5.243 151 HE1 TYR 21 1HE TYR 21 -0.435 5.887 -9.169 152 HE2 TYR 21 2HE TYR 21 -1.139 9.794 -7.493 153 HH TYR 21 HH TYR 21 -0.859 9.299 -9.826 154 H SER 22 H SER 22 0.470 5.827 -1.528 155 HA SER 22 HA SER 22 1.701 3.233 -1.382 156 1HB SER 22 1HB SER 22 1.322 5.540 0.431 157 2HB SER 22 2HB SER 22 1.229 4.010 1.278 158 HG SER 22 HG SER 22 3.360 5.033 -0.243 159 H ALA 23 H ALA 23 -1.412 4.452 -0.114 160 HA ALA 23 HA ALA 23 -2.234 2.022 1.123 161 1HB ALA 23 1HB ALA 23 -4.501 3.030 0.967 162 2HB ALA 23 2HB ALA 23 -3.296 4.154 1.638 163 3HB ALA 23 3HB ALA 23 -3.848 4.329 -0.046 164 H LEU 24 H LEU 24 -2.634 3.203 -2.306 165 HA LEU 24 HA LEU 24 -4.185 0.978 -3.184 166 1HB LEU 24 1HB LEU 24 -4.106 2.731 -4.706 167 2HB LEU 24 2HB LEU 24 -2.411 3.055 -4.430 168 HG LEU 24 HG LEU 24 -1.894 0.889 -5.656 169 1HD1 LEU 24 1HD1 LEU 24 -4.576 1.207 -6.989 170 2HD1 LEU 24 2HD1 LEU 24 -3.464 -0.179 -6.987 171 3HD1 LEU 24 3HD1 LEU 24 -4.436 0.175 -5.550 172 1HD2 LEU 24 1HD2 LEU 24 -2.252 1.988 -7.910 173 2HD2 LEU 24 2HD2 LEU 24 -3.031 3.317 -7.021 174 3HD2 LEU 24 3HD2 LEU 24 -1.350 2.899 -6.698 175 H ARG 25 H ARG 25 -0.603 1.375 -3.043 176 HA ARG 25 HA ARG 25 -0.051 -1.223 -4.075 177 1HB ARG 25 1HB ARG 25 1.629 0.674 -3.728 178 2HB ARG 25 2HB ARG 25 1.635 0.262 -2.012 179 1HG ARG 25 1HG ARG 25 3.524 -0.850 -2.951 180 2HG ARG 25 2HG ARG 25 2.321 -2.116 -2.691 181 1HD ARG 25 1HD ARG 25 1.630 -1.809 -5.144 182 2HD ARG 25 2HD ARG 25 3.016 -0.714 -5.304 183 HE ARG 25 HE ARG 25 3.740 -3.300 -4.200 184 1HH1 ARG 25 2HH2 ARG 25 3.101 -1.684 -7.277 185 2HH1 ARG 25 1HH2 ARG 25 4.048 -2.838 -8.168 186 1HH2 ARG 25 2HH1 ARG 25 4.880 -4.777 -5.444 187 2HH2 ARG 25 1HH1 ARG 25 4.865 -4.639 -7.182 188 H ARG 26 H ARG 26 -0.345 -0.210 -0.676 189 HA ARG 26 HA ARG 26 0.026 -2.845 0.415 190 1HB ARG 26 1HB ARG 26 0.042 -0.431 1.534 191 2HB ARG 26 2HB ARG 26 -1.670 -0.769 1.829 192 1HG ARG 26 1HG ARG 26 -1.024 -2.883 3.006 193 2HG ARG 26 2HG ARG 26 0.684 -2.545 2.644 194 1HD ARG 26 1HD ARG 26 0.486 -0.392 3.890 195 2HD ARG 26 2HD ARG 26 -1.158 -0.843 4.366 196 HE ARG 26 HE ARG 26 0.252 -2.998 5.219 197 1HH1 ARG 26 2HH2 ARG 26 0.824 0.399 5.782 198 2HH1 ARG 26 1HH2 ARG 26 1.640 0.145 7.299 199 1HH2 ARG 26 2HH1 ARG 26 1.323 -3.314 7.191 200 2HH2 ARG 26 1HH1 ARG 26 1.937 -1.932 8.045 201 H TYR 27 H TYR 27 -2.929 -1.099 -0.532 202 HA TYR 27 HA TYR 27 -4.847 -2.975 0.328 203 1HB TYR 27 1HB TYR 27 -5.333 -0.664 -0.352 204 2HB TYR 27 2HB TYR 27 -4.822 -1.017 -2.002 205 HD1 TYR 27 1HD TYR 27 -6.542 -1.311 -3.549 206 HD2 TYR 27 2HD TYR 27 -7.202 -2.369 0.583 207 HE1 TYR 27 1HE TYR 27 -8.915 -1.814 -4.061 208 HE2 TYR 27 2HE TYR 27 -9.594 -2.891 0.059 209 HH TYR 27 HH TYR 27 -10.831 -2.904 -3.219 210 H ILE 28 H ILE 28 -3.194 -2.692 -2.870 211 HA ILE 28 HA ILE 28 -4.407 -4.994 -4.048 212 HB ILE 28 HB ILE 28 -1.761 -3.599 -4.515 213 2HG1 ILE 28 2HG1 ILE 28 -2.789 -2.444 -6.277 214 1HG2 ILE 28 1HG2 ILE 28 -2.985 -5.786 -6.247 215 2HG2 ILE 28 2HG2 ILE 28 -1.604 -4.759 -6.689 216 3HG2 ILE 28 3HG2 ILE 28 -1.469 -5.887 -5.343 217 1HD1 ILE 28 1HD1 ILE 28 -5.226 -2.787 -6.898 218 2HD1 ILE 28 2HD1 ILE 28 -4.120 -4.030 -7.495 219 3HD1 ILE 28 3HD1 ILE 28 -5.157 -4.360 -6.084 220 H ASN 29 H ASN 29 -1.360 -4.710 -2.194 221 HA ASN 29 HA ASN 29 -0.619 -7.453 -2.246 222 1HB ASN 29 1HB ASN 29 0.795 -5.525 -1.426 223 2HB ASN 29 2HB ASN 29 -0.209 -5.450 0.020 224 1HD2 ASN 29 1HD2 ASN 29 2.411 -7.216 -1.561 225 2HD2 ASN 29 2HD2 ASN 29 2.644 -8.283 -0.175 226 H MET 30 H MET 30 -2.708 -5.691 0.074 227 HA MET 30 HA MET 30 -3.395 -7.953 1.649 228 1HB MET 30 1HB MET 30 -4.272 -5.142 1.371 229 2HB MET 30 2HB MET 30 -5.567 -6.214 1.837 230 1HG MET 30 1HG MET 30 -2.874 -6.136 3.220 231 2HG MET 30 2HG MET 30 -4.268 -5.213 3.756 232 1HE MET 30 1HE MET 30 -6.735 -7.031 3.471 233 2HE MET 30 2HE MET 30 -6.769 -7.964 4.974 234 H LEU 31 H LEU 31 -5.134 -6.495 -1.147 235 HA LEU 31 HA LEU 31 -7.304 -8.275 -1.164 236 1HB LEU 31 1HB LEU 31 -6.154 -6.259 -2.949 237 2HB LEU 31 2HB LEU 31 -6.528 -7.654 -3.901 238 HG LEU 31 HG LEU 31 -8.767 -7.239 -2.133 239 1HD1 LEU 31 1HD1 LEU 31 -8.250 -4.729 -3.719 240 2HD1 LEU 31 2HD1 LEU 31 -9.445 -5.066 -2.437 241 3HD1 LEU 31 3HD1 LEU 31 -7.728 -4.890 -2.030 242 1HD2 LEU 31 1HD2 LEU 31 -10.050 -7.185 -4.097 243 2HD2 LEU 31 2HD2 LEU 31 -8.711 -6.548 -5.082 244 3HD2 LEU 31 3HD2 LEU 31 -8.674 -8.227 -4.501 245 H THR 32 H THR 32 -4.194 -8.556 -2.742 246 HA THR 32 HA THR 32 -4.806 -11.346 -3.569 247 HB THR 32 HB THR 32 -2.267 -9.893 -4.265 248 HG1 THR 32 1HG THR 32 -3.957 -8.546 -4.838 249 1HG2 THR 32 1HG2 THR 32 -2.416 -12.284 -4.934 250 2HG2 THR 32 2HG2 THR 32 -3.989 -11.980 -5.690 251 3HG2 THR 32 3HG2 THR 32 -2.526 -11.240 -6.361 252 H ARG 33 H ARG 33 -4.435 -10.625 -0.713 253 HA ARG 33 HA ARG 33 -2.037 -11.642 0.361 254 1HB ARG 33 1HB ARG 33 -4.870 -11.454 1.331 255 2HB ARG 33 2HB ARG 33 -3.887 -12.669 2.100 256 1HG ARG 33 1HG ARG 33 -2.272 -10.342 2.154 257 2HG ARG 33 2HG ARG 33 -3.911 -9.800 2.470 258 1HD ARG 33 1HD ARG 33 -3.272 -10.259 4.586 259 2HD ARG 33 2HD ARG 33 -4.053 -11.778 4.147 260 HE ARG 33 HE ARG 33 -1.340 -12.040 3.451 261 1HH1 ARG 33 2HH2 ARG 33 -3.151 -11.601 6.390 262 2HH1 ARG 33 1HH2 ARG 33 -1.964 -12.366 7.414 263 1HH2 ARG 33 2HH1 ARG 33 0.255 -12.884 4.784 264 2HH2 ARG 33 1HH1 ARG 33 -0.009 -13.004 6.502 265 HA PRO 34 HA PRO 34 -3.542 -16.095 0.169 266 1HB PRO 34 1HB PRO 34 -5.813 -16.872 -1.175 267 2HB PRO 34 2HB PRO 34 -5.759 -16.348 0.529 268 1HG PRO 34 1HG PRO 34 -6.699 -14.813 -1.877 269 2HG PRO 34 2HG PRO 34 -7.265 -14.742 -0.182 270 1HD PRO 34 1HD PRO 34 -5.492 -12.950 -1.429 271 2HD PRO 34 2HD PRO 34 -5.781 -13.104 0.323 272 H ARG 35 H ARG 35 -1.665 -15.777 -1.100 273 HA ARG 35 HA ARG 35 -1.756 -17.221 -3.615 274 1HB ARG 35 1HB ARG 35 -2.359 -14.911 -4.330 275 2HB ARG 35 2HB ARG 35 -0.817 -14.314 -3.714 276 1HG ARG 35 1HG ARG 35 0.433 -15.517 -5.353 277 2HG ARG 35 2HG ARG 35 -0.872 -16.665 -5.638 278 1HD ARG 35 1HD ARG 35 -1.328 -15.488 -7.479 279 2HD ARG 35 2HD ARG 35 -2.132 -14.353 -6.405 280 HE ARG 35 HE ARG 35 -0.360 -12.847 -6.643 281 1HH1 ARG 35 2HH2 ARG 35 0.511 -15.863 -8.223 282 2HH1 ARG 35 1HH2 ARG 35 1.902 -15.202 -9.013 283 1HH2 ARG 35 2HH1 ARG 35 1.416 -12.005 -7.695 284 2HH2 ARG 35 1HH1 ARG 35 2.357 -13.013 -8.770 285 H TYR 36 H TYR 36 -0.504 -18.589 -2.381 286 HA TYR 36 HA TYR 36 1.421 -19.612 -1.709 287 1HB TYR 36 1HB TYR 36 1.792 -19.278 -4.121 288 2HB TYR 36 2HB TYR 36 2.634 -17.772 -3.793 289 HD1 TYR 36 1HD TYR 36 2.760 -21.341 -2.519 290 HD2 TYR 36 2HD TYR 36 4.940 -17.926 -3.992 291 HE1 TYR 36 1HE TYR 36 4.886 -22.628 -2.366 292 HE2 TYR 36 2HE TYR 36 7.060 -19.232 -3.885 293 HH TYR 36 HH TYR 36 7.986 -21.350 -3.517 294 1HN NH2 37 1HN NH2 37 1.211 -18.667 0.503 295 2HN NH2 37 2HN NH2 37 2.487 -17.540 0.966 Start of MODEL 9 1 1H ALA 1 1H ALA 1 -18.734 31.836 -24.571 2 2H ALA 1 2H ALA 1 -17.311 31.326 -23.921 3 3H ALA 1 3H ALA 1 -18.708 31.157 -23.073 4 HA ALA 1 HA ALA 1 -17.114 33.522 -23.545 5 1HB ALA 1 1HB ALA 1 -19.336 34.739 -22.604 6 2HB ALA 1 2HB ALA 1 -18.879 34.668 -24.307 7 3HB ALA 1 3HB ALA 1 -20.083 33.526 -23.670 8 HA PRO 2 HA PRO 2 -17.973 33.252 -18.932 9 1HB PRO 2 1HB PRO 2 -19.722 31.413 -17.851 10 2HB PRO 2 2HB PRO 2 -20.182 33.072 -18.331 11 1HG PRO 2 1HG PRO 2 -20.722 30.484 -19.740 12 2HG PRO 2 2HG PRO 2 -21.686 31.990 -19.729 13 1HD PRO 2 1HD PRO 2 -19.912 31.112 -21.743 14 2HD PRO 2 2HD PRO 2 -20.620 32.748 -21.596 15 H LEU 3 H LEU 3 -16.787 32.027 -17.416 16 HA LEU 3 HA LEU 3 -15.134 30.652 -16.830 17 1HB LEU 3 1HB LEU 3 -17.489 29.274 -16.710 18 2HB LEU 3 2HB LEU 3 -16.603 28.205 -17.763 19 HG LEU 3 HG LEU 3 -16.298 27.382 -15.597 20 1HD1 LEU 3 1HD1 LEU 3 -14.055 27.950 -16.968 21 2HD1 LEU 3 2HD1 LEU 3 -13.731 28.903 -15.519 22 3HD1 LEU 3 3HD1 LEU 3 -14.053 27.167 -15.401 23 1HD2 LEU 3 1HD2 LEU 3 -15.822 30.237 -14.709 24 2HD2 LEU 3 2HD2 LEU 3 -17.107 29.124 -14.220 25 3HD2 LEU 3 3HD2 LEU 3 -15.446 28.831 -13.695 26 H GLU 4 H GLU 4 -14.010 31.731 -18.669 27 HA GLU 4 HA GLU 4 -13.331 30.312 -21.052 28 1HB GLU 4 1HB GLU 4 -12.603 32.805 -19.860 29 2HB GLU 4 2HB GLU 4 -11.110 31.905 -20.129 30 1HG GLU 4 1HG GLU 4 -11.968 31.498 -22.519 31 2HG GLU 4 2HG GLU 4 -13.176 32.727 -22.158 32 HA PRO 5 HA PRO 5 -9.532 28.467 -18.938 33 1HB PRO 5 1HB PRO 5 -9.072 28.697 -16.232 34 2HB PRO 5 2HB PRO 5 -8.502 29.860 -17.460 35 1HG PRO 5 1HG PRO 5 -10.781 30.131 -15.536 36 2HG PRO 5 2HG PRO 5 -9.738 31.394 -16.255 37 1HD PRO 5 1HD PRO 5 -12.349 30.649 -17.081 38 2HD PRO 5 2HD PRO 5 -11.211 31.707 -17.960 39 H VAL 6 H VAL 6 -10.274 26.476 -19.284 40 HA VAL 6 HA VAL 6 -12.373 25.122 -17.938 41 HB VAL 6 HB VAL 6 -9.960 23.882 -19.314 42 1HG1 VAL 6 1HG1 VAL 6 -11.150 21.911 -19.612 43 2HG1 VAL 6 2HG1 VAL 6 -11.707 22.347 -18.008 44 3HG1 VAL 6 3HG1 VAL 6 -12.734 22.676 -19.396 45 1HG2 VAL 6 1HG2 VAL 6 -12.620 24.597 -20.632 46 2HG2 VAL 6 2HG2 VAL 6 -11.167 25.584 -20.794 47 3HG2 VAL 6 3HG2 VAL 6 -11.163 23.933 -21.401 48 H TYR 7 H TYR 7 -12.417 23.712 -16.223 49 HA TYR 7 HA TYR 7 -10.034 23.568 -14.442 50 1HB TYR 7 1HB TYR 7 -12.875 24.154 -13.975 51 2HB TYR 7 2HB TYR 7 -12.274 22.902 -12.916 52 HD1 TYR 7 1HD TYR 7 -9.747 23.423 -11.985 53 HD2 TYR 7 2HD TYR 7 -12.812 26.286 -13.004 54 HE1 TYR 7 1HE TYR 7 -8.705 25.072 -10.460 55 HE2 TYR 7 2HE TYR 7 -11.785 27.926 -11.424 56 HH TYR 7 HH TYR 7 -8.628 27.404 -10.018 57 HA PRO 8 HA PRO 8 -10.620 19.170 -15.686 58 1HB PRO 8 1HB PRO 8 -7.948 18.485 -15.808 59 2HB PRO 8 2HB PRO 8 -8.880 19.194 -17.159 60 1HG PRO 8 1HG PRO 8 -6.891 20.516 -15.344 61 2HG PRO 8 2HG PRO 8 -7.265 20.853 -17.059 62 1HD PRO 8 1HD PRO 8 -8.205 22.305 -14.831 63 2HD PRO 8 2HD PRO 8 -8.862 22.370 -16.494 64 H GLY 9 H GLY 9 -9.434 20.794 -12.987 65 1HA GLY 9 1HA GLY 9 -9.896 20.006 -10.757 66 2HA GLY 9 2HA GLY 9 -9.569 18.356 -11.267 67 H ASP 10 H ASP 10 -8.206 21.245 -9.957 68 HA ASP 10 HA ASP 10 -5.542 19.958 -9.823 69 1HB ASP 10 1HB ASP 10 -5.940 21.909 -11.636 70 2HB ASP 10 2HB ASP 10 -5.620 22.934 -10.251 71 H ASN 11 H ASN 11 -6.140 19.299 -7.738 72 HA ASN 11 HA ASN 11 -5.585 21.253 -5.655 73 1HB ASN 11 1HB ASN 11 -8.034 21.592 -6.042 74 2HB ASN 11 2HB ASN 11 -8.311 19.890 -5.652 75 1HD2 ASN 11 1HD2 ASN 11 -9.066 19.703 -3.533 76 2HD2 ASN 11 2HD2 ASN 11 -8.462 20.760 -2.239 77 H ALA 12 H ALA 12 -3.897 20.027 -4.961 78 HA ALA 12 HA ALA 12 -4.477 17.294 -3.925 79 1HB ALA 12 1HB ALA 12 -2.476 18.099 -5.870 80 2HB ALA 12 2HB ALA 12 -1.677 17.493 -4.411 81 3HB ALA 12 3HB ALA 12 -2.884 16.494 -5.252 82 H THR 13 H THR 13 -2.490 16.753 -2.315 83 HA THR 13 HA THR 13 -2.027 18.989 -0.492 84 HB THR 13 HB THR 13 -4.009 18.523 0.495 85 HG1 THR 13 1HG THR 13 -3.576 17.072 2.287 86 1HG2 THR 13 1HG2 THR 13 -4.628 15.925 0.947 87 2HG2 THR 13 2HG2 THR 13 -5.215 16.878 -0.422 88 3HG2 THR 13 3HG2 THR 13 -3.844 15.799 -0.644 89 HA PRO 14 HA PRO 14 1.724 16.696 0.040 90 1HB PRO 14 1HB PRO 14 2.682 17.773 2.405 91 2HB PRO 14 2HB PRO 14 2.733 18.617 0.832 92 1HG PRO 14 1HG PRO 14 0.849 19.030 3.133 93 2HG PRO 14 2HG PRO 14 1.479 20.221 1.955 94 1HD PRO 14 1HD PRO 14 -1.036 19.000 1.897 95 2HD PRO 14 2HD PRO 14 -0.263 19.824 0.517 96 H GLU 15 H GLU 15 2.678 15.038 1.334 97 HA GLU 15 HA GLU 15 2.544 13.014 2.304 98 1HB GLU 15 1HB GLU 15 3.060 14.248 4.238 99 2HB GLU 15 2HB GLU 15 1.398 14.765 4.476 100 1HG GLU 15 1HG GLU 15 0.719 12.668 5.323 101 2HG GLU 15 2HG GLU 15 2.064 11.816 4.535 102 H GLN 16 H GLN 16 -0.160 14.254 1.031 103 HA GLN 16 HA GLN 16 -1.847 11.885 1.643 104 1HB GLN 16 1HB GLN 16 -2.730 14.256 1.761 105 2HB GLN 16 2HB GLN 16 -2.406 14.364 0.030 106 1HG GLN 16 1HG GLN 16 -4.663 13.793 0.033 107 2HG GLN 16 2HG GLN 16 -3.905 12.244 -0.192 108 1HE2 GLN 16 1HE2 GLN 16 -6.346 11.946 0.533 109 2HE2 GLN 16 2HE2 GLN 16 -6.511 11.679 2.267 110 H MET 17 H MET 17 -0.048 13.435 -1.107 111 HA MET 17 HA MET 17 -1.184 11.723 -3.129 112 1HB MET 17 1HB MET 17 1.032 13.736 -2.842 113 2HB MET 17 2HB MET 17 1.268 12.520 -4.083 114 1HG MET 17 1HG MET 17 -1.271 14.164 -3.840 115 2HG MET 17 2HG MET 17 0.104 14.618 -4.851 116 1HE MET 17 1HE MET 17 -1.506 14.735 -7.038 117 2HE MET 17 2HE MET 17 -2.646 13.434 -7.447 118 H ALA 18 H ALA 18 1.819 11.540 -1.174 119 HA ALA 18 HA ALA 18 2.617 9.008 -2.315 120 1HB ALA 18 1HB ALA 18 3.623 9.504 0.399 121 2HB ALA 18 2HB ALA 18 4.498 9.431 -1.144 122 3HB ALA 18 3HB ALA 18 3.779 10.958 -0.605 123 H ARG 19 H ARG 19 0.291 9.915 0.064 124 HA ARG 19 HA ARG 19 0.133 7.242 1.299 125 1HB ARG 19 1HB ARG 19 -0.488 9.663 2.298 126 2HB ARG 19 2HB ARG 19 -2.071 9.246 1.689 127 1HG ARG 19 1HG ARG 19 -2.061 8.481 3.905 128 2HG ARG 19 2HG ARG 19 -1.749 7.000 2.989 129 1HD ARG 19 1HD ARG 19 0.558 6.981 3.588 130 2HD ARG 19 2HD ARG 19 0.547 8.705 3.985 131 HE ARG 19 HE ARG 19 -1.232 7.313 5.731 132 1HH1 ARG 19 2HH2 ARG 19 2.156 7.975 5.278 133 2HH1 ARG 19 1HH2 ARG 19 2.519 7.945 6.980 134 1HH2 ARG 19 2HH1 ARG 19 -0.737 7.173 7.908 135 2HH2 ARG 19 1HH1 ARG 19 0.900 7.441 8.428 136 H TYR 20 H TYR 20 -1.918 9.193 -0.939 137 HA TYR 20 HA TYR 20 -4.008 7.430 -1.345 138 1HB TYR 20 1HB TYR 20 -2.611 9.629 -2.832 139 2HB TYR 20 2HB TYR 20 -3.490 8.548 -3.851 140 HD1 TYR 20 1HD TYR 20 -3.813 11.604 -2.430 141 HD2 TYR 20 2HD TYR 20 -5.961 7.875 -2.665 142 HE1 TYR 20 1HE TYR 20 -5.950 12.814 -1.990 143 HE2 TYR 20 2HE TYR 20 -8.095 9.088 -2.213 144 HH TYR 20 HH TYR 20 -8.310 12.319 -1.139 145 H TYR 21 H TYR 21 -0.881 7.518 -3.082 146 HA TYR 21 HA TYR 21 -1.369 5.120 -4.616 147 1HB TYR 21 1HB TYR 21 0.180 6.921 -5.262 148 2HB TYR 21 2HB TYR 21 1.186 6.596 -3.859 149 HD1 TYR 21 1HD TYR 21 0.249 5.511 -7.224 150 HD2 TYR 21 2HD TYR 21 2.509 4.487 -3.704 151 HE1 TYR 21 1HE TYR 21 1.470 3.783 -8.515 152 HE2 TYR 21 2HE TYR 21 3.709 2.711 -4.996 153 HH TYR 21 HH TYR 21 3.160 2.206 -8.467 154 H SER 22 H SER 22 0.402 5.721 -1.517 155 HA SER 22 HA SER 22 1.345 3.038 -1.235 156 1HB SER 22 1HB SER 22 2.331 4.881 -0.004 157 2HB SER 22 2HB SER 22 0.804 5.191 0.846 158 HG SER 22 HG SER 22 2.074 2.667 0.992 159 H ALA 23 H ALA 23 -1.681 4.570 -0.046 160 HA ALA 23 HA ALA 23 -2.686 2.287 1.339 161 1HB ALA 23 1HB ALA 23 -4.638 3.563 1.599 162 2HB ALA 23 2HB ALA 23 -3.397 4.809 1.440 163 3HB ALA 23 3HB ALA 23 -4.426 4.413 0.054 164 H LEU 24 H LEU 24 -2.782 3.289 -2.090 165 HA LEU 24 HA LEU 24 -4.608 1.296 -2.986 166 1HB LEU 24 1HB LEU 24 -4.300 3.119 -4.439 167 2HB LEU 24 2HB LEU 24 -2.580 3.160 -4.197 168 HG LEU 24 HG LEU 24 -2.437 0.943 -5.475 169 1HD1 LEU 24 1HD1 LEU 24 -4.706 0.228 -5.491 170 2HD1 LEU 24 2HD1 LEU 24 -5.287 1.799 -6.107 171 3HD1 LEU 24 3HD1 LEU 24 -4.352 0.712 -7.157 172 1HD2 LEU 24 1HD2 LEU 24 -1.715 3.112 -6.380 173 2HD2 LEU 24 2HD2 LEU 24 -2.352 2.016 -7.605 174 3HD2 LEU 24 3HD2 LEU 24 -3.356 3.371 -7.023 175 H ARG 25 H ARG 25 -0.973 1.388 -3.069 176 HA ARG 25 HA ARG 25 -0.872 -1.353 -3.869 177 1HB ARG 25 1HB ARG 25 1.037 0.752 -3.269 178 2HB ARG 25 2HB ARG 25 1.542 -0.719 -2.462 179 1HG ARG 25 1HG ARG 25 0.856 -0.425 -5.415 180 2HG ARG 25 2HG ARG 25 2.477 -0.520 -4.741 181 1HD ARG 25 1HD ARG 25 0.898 -2.838 -3.882 182 2HD ARG 25 2HD ARG 25 0.788 -2.666 -5.621 183 HE ARG 25 HE ARG 25 2.999 -3.641 -4.126 184 1HH1 ARG 25 2HH2 ARG 25 2.470 -1.614 -6.927 185 2HH1 ARG 25 1HH2 ARG 25 3.959 -2.086 -7.708 186 1HH2 ARG 25 2HH1 ARG 25 4.956 -4.158 -5.114 187 2HH2 ARG 25 1HH1 ARG 25 5.370 -3.389 -6.622 188 H ARG 26 H ARG 26 -1.194 0.056 -0.687 189 HA ARG 26 HA ARG 26 -0.630 -2.256 0.866 190 1HB ARG 26 1HB ARG 26 -1.069 0.152 1.645 191 2HB ARG 26 2HB ARG 26 -2.785 -0.183 1.475 192 1HG ARG 26 1HG ARG 26 -1.565 -2.338 3.003 193 2HG ARG 26 2HG ARG 26 -0.970 -0.796 3.606 194 1HD ARG 26 1HD ARG 26 -3.492 -0.065 3.645 195 2HD ARG 26 2HD ARG 26 -3.836 -1.780 3.433 196 HE ARG 26 HE ARG 26 -3.309 -2.125 5.658 197 1HH1 ARG 26 2HH2 ARG 26 -1.859 0.922 4.749 198 2HH1 ARG 26 1HH2 ARG 26 -1.195 1.217 6.334 199 1HH2 ARG 26 2HH1 ARG 26 -2.436 -1.698 7.719 200 2HH2 ARG 26 1HH1 ARG 26 -1.646 -0.174 7.995 201 H TYR 27 H TYR 27 -3.876 -1.145 -0.381 202 HA TYR 27 HA TYR 27 -5.069 -3.636 0.532 203 1HB TYR 27 1HB TYR 27 -7.080 -2.806 -0.205 204 2HB TYR 27 2HB TYR 27 -6.217 -1.320 0.106 205 HD1 TYR 27 1HD TYR 27 -7.168 -3.717 -2.585 206 HD2 TYR 27 2HD TYR 27 -6.120 0.333 -1.638 207 HE1 TYR 27 1HE TYR 27 -7.565 -3.068 -4.965 208 HE2 TYR 27 2HE TYR 27 -6.589 1.009 -3.994 209 HH TYR 27 HH TYR 27 -7.136 0.252 -6.146 210 H ILE 28 H ILE 28 -3.647 -2.585 -2.593 211 HA ILE 28 HA ILE 28 -4.525 -4.926 -4.035 212 HB ILE 28 HB ILE 28 -2.273 -2.918 -4.435 213 2HG1 ILE 28 2HG1 ILE 28 -4.461 -2.047 -4.816 214 1HG2 ILE 28 1HG2 ILE 28 -1.804 -3.873 -6.644 215 2HG2 ILE 28 2HG2 ILE 28 -1.423 -5.029 -5.390 216 3HG2 ILE 28 3HG2 ILE 28 -2.931 -5.211 -6.322 217 1HD1 ILE 28 1HD1 ILE 28 -4.654 -1.550 -7.160 218 2HD1 ILE 28 2HD1 ILE 28 -2.918 -1.538 -6.740 219 3HD1 ILE 28 3HD1 ILE 28 -3.650 -2.917 -7.615 220 H ASN 29 H ASN 29 -1.487 -4.339 -2.187 221 HA ASN 29 HA ASN 29 -0.385 -6.924 -2.719 222 1HB ASN 29 1HB ASN 29 0.862 -4.906 -1.841 223 2HB ASN 29 2HB ASN 29 0.070 -5.147 -0.280 224 1HD2 ASN 29 1HD2 ASN 29 1.829 -5.884 1.030 225 2HD2 ASN 29 2HD2 ASN 29 2.766 -7.297 0.496 226 H MET 30 H MET 30 -2.389 -5.700 0.040 227 HA MET 30 HA MET 30 -2.436 -8.195 1.402 228 1HB MET 30 1HB MET 30 -3.791 -7.165 2.907 229 2HB MET 30 2HB MET 30 -3.086 -5.767 2.160 230 1HG MET 30 1HG MET 30 -5.292 -5.180 2.290 231 2HG MET 30 2HG MET 30 -5.293 -5.877 0.684 232 1HE MET 30 1HE MET 30 -8.372 -6.167 1.296 233 2HE MET 30 2HE MET 30 -8.585 -6.511 3.032 234 H LEU 31 H LEU 31 -4.619 -6.959 -1.184 235 HA LEU 31 HA LEU 31 -6.390 -9.210 -1.083 236 1HB LEU 31 1HB LEU 31 -5.705 -7.012 -3.068 237 2HB LEU 31 2HB LEU 31 -6.750 -8.296 -3.547 238 HG LEU 31 HG LEU 31 -7.279 -6.358 -1.258 239 1HD1 LEU 31 1HD1 LEU 31 -7.557 -5.578 -3.657 240 2HD1 LEU 31 2HD1 LEU 31 -8.794 -6.828 -3.859 241 3HD1 LEU 31 3HD1 LEU 31 -9.039 -5.522 -2.676 242 1HD2 LEU 31 1HD2 LEU 31 -8.833 -8.803 -2.148 243 2HD2 LEU 31 2HD2 LEU 31 -8.296 -8.370 -0.509 244 3HD2 LEU 31 3HD2 LEU 31 -9.591 -7.454 -1.276 245 H THR 32 H THR 32 -3.297 -8.723 -2.599 246 HA THR 32 HA THR 32 -3.518 -11.357 -3.978 247 HB THR 32 HB THR 32 -1.401 -9.269 -4.525 248 HG1 THR 32 1HG THR 32 -3.412 -8.379 -4.873 249 1HG2 THR 32 1HG2 THR 32 -0.846 -11.412 -5.559 250 2HG2 THR 32 2HG2 THR 32 -2.525 -11.639 -6.093 251 3HG2 THR 32 3HG2 THR 32 -1.515 -10.372 -6.818 252 H ARG 33 H ARG 33 -2.939 -10.784 -1.043 253 HA ARG 33 HA ARG 33 -0.319 -11.745 -0.431 254 1HB ARG 33 1HB ARG 33 -2.773 -11.214 1.049 255 2HB ARG 33 2HB ARG 33 -2.145 -12.771 1.527 256 1HG ARG 33 1HG ARG 33 0.100 -11.706 1.897 257 2HG ARG 33 2HG ARG 33 -0.676 -10.120 1.644 258 1HD ARG 33 1HD ARG 33 -2.190 -10.501 3.505 259 2HD ARG 33 2HD ARG 33 -1.663 -12.193 3.658 260 HE ARG 33 HE ARG 33 0.664 -10.791 3.985 261 1HH1 ARG 33 2HH2 ARG 33 -2.385 -10.845 5.717 262 2HH1 ARG 33 1HH2 ARG 33 -1.675 -10.371 7.225 263 1HH2 ARG 33 2HH1 ARG 33 1.534 -10.175 5.906 264 2HH2 ARG 33 1HH1 ARG 33 0.538 -10.021 7.335 265 HA PRO 34 HA PRO 34 -1.885 -16.190 -0.353 266 1HB PRO 34 1HB PRO 34 -4.392 -16.923 -1.220 267 2HB PRO 34 2HB PRO 34 -4.013 -16.404 0.436 268 1HG PRO 34 1HG PRO 34 -5.364 -14.851 -1.745 269 2HG PRO 34 2HG PRO 34 -5.601 -14.768 0.025 270 1HD PRO 34 1HD PRO 34 -4.066 -13.019 -1.565 271 2HD PRO 34 2HD PRO 34 -4.019 -13.136 0.213 272 H ARG 35 H ARG 35 -0.290 -15.934 -1.991 273 HA ARG 35 HA ARG 35 -0.799 -17.423 -4.384 274 1HB ARG 35 1HB ARG 35 -1.235 -14.534 -4.566 275 2HB ARG 35 2HB ARG 35 0.100 -14.956 -5.597 276 1HG ARG 35 1HG ARG 35 -2.191 -16.857 -5.823 277 2HG ARG 35 2HG ARG 35 -2.602 -15.204 -6.226 278 1HD ARG 35 1HD ARG 35 -0.070 -16.402 -7.372 279 2HD ARG 35 2HD ARG 35 -1.638 -16.868 -8.049 280 HE ARG 35 HE ARG 35 -1.648 -14.069 -7.847 281 1HH1 ARG 35 2HH2 ARG 35 0.085 -16.463 -9.697 282 2HH1 ARG 35 1HH2 ARG 35 0.320 -15.425 -11.077 283 1HH2 ARG 35 2HH1 ARG 35 -1.417 -12.761 -9.656 284 2HH2 ARG 35 1HH1 ARG 35 -0.542 -13.340 -11.040 285 H TYR 36 H TYR 36 0.862 -18.607 -3.441 286 HA TYR 36 HA TYR 36 3.587 -17.603 -4.064 287 1HB TYR 36 1HB TYR 36 2.511 -17.776 -1.433 288 2HB TYR 36 2HB TYR 36 3.550 -19.170 -1.600 289 HD1 TYR 36 1HD TYR 36 5.763 -18.837 -0.865 290 HD2 TYR 36 2HD TYR 36 3.586 -15.508 -2.523 291 HE1 TYR 36 1HE TYR 36 7.689 -17.308 -0.369 292 HE2 TYR 36 2HE TYR 36 5.490 -14.013 -2.059 293 HH TYR 36 HH TYR 36 7.533 -13.824 -1.016 294 1HN NH2 37 1HN NH2 37 4.547 -19.095 -5.467 295 2HN NH2 37 2HN NH2 37 4.187 -20.818 -5.326 Start of MODEL 10 1 1H ALA 1 1H ALA 1 -14.631 32.722 15.372 2 2H ALA 1 2H ALA 1 -13.445 33.722 14.826 3 3H ALA 1 3H ALA 1 -14.225 34.072 16.233 4 HA ALA 1 HA ALA 1 -16.155 34.710 15.207 5 1HB ALA 1 1HB ALA 1 -15.107 35.955 12.964 6 2HB ALA 1 2HB ALA 1 -15.142 36.620 14.600 7 3HB ALA 1 3HB ALA 1 -13.683 35.796 14.008 8 HA PRO 2 HA PRO 2 -16.662 32.631 11.022 9 1HB PRO 2 1HB PRO 2 -14.659 31.022 9.973 10 2HB PRO 2 2HB PRO 2 -14.902 32.746 9.571 11 1HG PRO 2 1HG PRO 2 -12.814 31.508 11.302 12 2HG PRO 2 2HG PRO 2 -12.779 33.052 10.394 13 1HD PRO 2 1HD PRO 2 -13.274 32.657 13.164 14 2HD PRO 2 2HD PRO 2 -13.419 34.193 12.255 15 H LEU 3 H LEU 3 -17.378 30.461 10.530 16 HA LEU 3 HA LEU 3 -17.083 28.545 12.781 17 1HB LEU 3 1HB LEU 3 -19.453 29.464 11.167 18 2HB LEU 3 2HB LEU 3 -19.369 27.750 11.489 19 HG LEU 3 HG LEU 3 -20.736 28.936 13.131 20 1HD1 LEU 3 1HD1 LEU 3 -20.069 26.991 14.118 21 2HD1 LEU 3 2HD1 LEU 3 -18.345 27.319 13.958 22 3HD1 LEU 3 3HD1 LEU 3 -19.272 28.118 15.229 23 1HD2 LEU 3 1HD2 LEU 3 -19.863 30.469 14.740 24 2HD2 LEU 3 2HD2 LEU 3 -18.206 30.268 14.143 25 3HD2 LEU 3 3HD2 LEU 3 -19.425 31.073 13.130 26 H GLU 4 H GLU 4 -16.663 26.491 12.316 27 HA GLU 4 HA GLU 4 -15.710 24.750 11.323 28 1HB GLU 4 1HB GLU 4 -16.964 23.771 9.767 29 2HB GLU 4 2HB GLU 4 -18.006 25.156 9.960 30 1HG GLU 4 1HG GLU 4 -16.560 26.201 7.992 31 2HG GLU 4 2HG GLU 4 -16.055 24.541 7.748 32 HA PRO 5 HA PRO 5 -12.070 26.030 9.083 33 1HB PRO 5 1HB PRO 5 -11.340 23.802 7.599 34 2HB PRO 5 2HB PRO 5 -11.049 24.018 9.349 35 1HG PRO 5 1HG PRO 5 -13.087 22.316 7.985 36 2HG PRO 5 2HG PRO 5 -12.333 22.124 9.598 37 1HD PRO 5 1HD PRO 5 -14.902 23.163 9.009 38 2HD PRO 5 2HD PRO 5 -14.072 23.219 10.592 39 H VAL 6 H VAL 6 -11.392 26.885 7.110 40 HA VAL 6 HA VAL 6 -13.419 27.109 4.982 41 HB VAL 6 HB VAL 6 -10.728 28.483 5.267 42 1HG1 VAL 6 1HG1 VAL 6 -12.880 28.638 3.198 43 2HG1 VAL 6 2HG1 VAL 6 -12.340 30.204 3.805 44 3HG1 VAL 6 3HG1 VAL 6 -11.165 29.085 3.112 45 1HG2 VAL 6 1HG2 VAL 6 -12.024 30.429 6.075 46 2HG2 VAL 6 2HG2 VAL 6 -13.522 29.465 6.013 47 3HG2 VAL 6 3HG2 VAL 6 -12.226 29.059 7.162 48 H TYR 7 H TYR 7 -11.903 24.592 5.496 49 HA TYR 7 HA TYR 7 -10.653 24.176 2.827 50 1HB TYR 7 1HB TYR 7 -9.835 23.115 5.552 51 2HB TYR 7 2HB TYR 7 -9.272 22.400 4.055 52 HD1 TYR 7 1HD TYR 7 -8.633 24.964 6.473 53 HD2 TYR 7 2HD TYR 7 -8.124 23.949 2.310 54 HE1 TYR 7 1HE TYR 7 -6.812 26.650 6.276 55 HE2 TYR 7 2HE TYR 7 -6.312 25.630 2.112 56 HH TYR 7 HH TYR 7 -5.281 27.389 3.162 57 HA PRO 8 HA PRO 8 -13.557 20.805 2.482 58 1HB PRO 8 1HB PRO 8 -12.231 19.145 0.707 59 2HB PRO 8 2HB PRO 8 -13.086 20.643 0.257 60 1HG PRO 8 1HG PRO 8 -10.145 20.161 0.492 61 2HG PRO 8 2HG PRO 8 -11.034 21.324 -0.541 62 1HD PRO 8 1HD PRO 8 -9.717 21.866 1.911 63 2HD PRO 8 2HD PRO 8 -10.816 22.965 1.031 64 H GLY 9 H GLY 9 -10.608 20.545 4.055 65 1HA GLY 9 1HA GLY 9 -10.034 19.190 5.874 66 2HA GLY 9 2HA GLY 9 -11.363 18.086 5.479 67 H ASP 10 H ASP 10 -11.044 17.098 3.184 68 HA ASP 10 HA ASP 10 -8.285 16.425 2.433 69 1HB ASP 10 1HB ASP 10 -8.606 14.022 2.710 70 2HB ASP 10 2HB ASP 10 -8.673 14.858 4.253 71 H ASN 11 H ASN 11 -8.245 16.438 0.269 72 HA ASN 11 HA ASN 11 -9.966 14.906 -1.352 73 1HB ASN 11 1HB ASN 11 -11.494 17.004 -0.761 74 2HB ASN 11 2HB ASN 11 -10.481 17.863 -1.876 75 1HD2 ASN 11 1HD2 ASN 11 -12.527 18.146 -3.060 76 2HD2 ASN 11 2HD2 ASN 11 -13.091 16.801 -4.060 77 H ALA 12 H ALA 12 -7.623 14.420 -1.719 78 HA ALA 12 HA ALA 12 -5.817 14.323 -3.082 79 1HB ALA 12 1HB ALA 12 -6.010 14.892 -5.279 80 2HB ALA 12 2HB ALA 12 -7.713 15.120 -4.831 81 3HB ALA 12 3HB ALA 12 -6.632 16.511 -4.932 82 H THR 13 H THR 13 -3.956 14.980 -2.067 83 HA THR 13 HA THR 13 -3.342 17.862 -1.983 84 HB THR 13 HB THR 13 -3.291 18.161 0.267 85 HG1 THR 13 1HG THR 13 -3.152 16.276 1.712 86 1HG2 THR 13 1HG2 THR 13 -5.099 17.116 1.539 87 2HG2 THR 13 2HG2 THR 13 -5.650 17.608 -0.071 88 3HG2 THR 13 3HG2 THR 13 -5.323 15.892 0.278 89 HA PRO 14 HA PRO 14 0.735 16.344 -2.676 90 1HB PRO 14 1HB PRO 14 2.371 18.123 -1.318 91 2HB PRO 14 2HB PRO 14 1.555 18.453 -2.872 92 1HG PRO 14 1HG PRO 14 0.856 19.443 -0.147 93 2HG PRO 14 2HG PRO 14 0.531 20.180 -1.746 94 1HD PRO 14 1HD PRO 14 -1.262 18.709 -0.116 95 2HD PRO 14 2HD PRO 14 -1.549 19.223 -1.798 96 H GLU 15 H GLU 15 -0.509 16.361 0.532 97 HA GLU 15 HA GLU 15 1.635 14.475 1.411 98 1HB GLU 15 1HB GLU 15 0.704 16.815 2.685 99 2HB GLU 15 2HB GLU 15 -0.164 15.524 3.505 100 1HG GLU 15 1HG GLU 15 2.333 14.424 3.501 101 2HG GLU 15 2HG GLU 15 2.784 16.124 3.396 102 H GLN 16 H GLN 16 -1.645 14.668 0.531 103 HA GLN 16 HA GLN 16 -2.355 12.119 1.852 104 1HB GLN 16 1HB GLN 16 -3.878 14.090 1.894 105 2HB GLN 16 2HB GLN 16 -4.002 14.007 0.130 106 1HG GLN 16 1HG GLN 16 -5.947 13.027 1.320 107 2HG GLN 16 2HG GLN 16 -5.147 11.884 0.246 108 1HE2 GLN 16 1HE2 GLN 16 -4.843 9.856 1.164 109 2HE2 GLN 16 2HE2 GLN 16 -4.758 9.630 2.928 110 H MET 17 H MET 17 -1.349 13.295 -1.321 111 HA MET 17 HA MET 17 -2.320 11.090 -2.895 112 1HB MET 17 1HB MET 17 -0.489 13.462 -3.220 113 2HB MET 17 2HB MET 17 -0.194 12.108 -4.255 114 1HG MET 17 1HG MET 17 -3.067 12.692 -4.129 115 2HG MET 17 2HG MET 17 -2.139 14.093 -4.625 116 1HE MET 17 1HE MET 17 0.308 12.618 -6.798 117 2HE MET 17 2HE MET 17 -0.740 13.565 -7.881 118 H ALA 18 H ALA 18 0.799 11.847 -1.244 119 HA ALA 18 HA ALA 18 2.106 9.479 -2.164 120 1HB ALA 18 1HB ALA 18 2.642 10.946 0.453 121 2HB ALA 18 2HB ALA 18 3.774 10.003 -0.534 122 3HB ALA 18 3HB ALA 18 3.187 11.547 -1.130 123 H ARG 19 H ARG 19 -0.147 10.121 0.413 124 HA ARG 19 HA ARG 19 0.161 7.474 1.627 125 1HB ARG 19 1HB ARG 19 -1.069 9.944 2.403 126 2HB ARG 19 2HB ARG 19 -2.351 8.740 2.362 127 1HG ARG 19 1HG ARG 19 0.331 8.335 3.749 128 2HG ARG 19 2HG ARG 19 -1.081 8.987 4.568 129 1HD ARG 19 1HD ARG 19 -1.539 6.403 3.112 130 2HD ARG 19 2HD ARG 19 -0.417 6.306 4.450 131 HE ARG 19 HE ARG 19 -3.306 6.838 4.573 132 1HH1 ARG 19 2HH2 ARG 19 -0.334 6.967 6.363 133 2HH1 ARG 19 1HH2 ARG 19 -1.115 7.016 7.929 134 1HH2 ARG 19 2HH1 ARG 19 -4.313 6.960 6.592 135 2HH2 ARG 19 1HH1 ARG 19 -3.359 7.038 8.039 136 H TYR 20 H TYR 20 -2.029 8.926 -0.717 137 HA TYR 20 HA TYR 20 -3.906 6.803 -0.965 138 1HB TYR 20 1HB TYR 20 -4.276 9.041 -1.840 139 2HB TYR 20 2HB TYR 20 -2.914 8.910 -2.919 140 HD1 TYR 20 1HD TYR 20 -6.365 7.709 -2.308 141 HD2 TYR 20 2HD TYR 20 -3.009 7.737 -5.020 142 HE1 TYR 20 1HE TYR 20 -7.800 6.742 -4.092 143 HE2 TYR 20 2HE TYR 20 -4.447 6.759 -6.803 144 HH TYR 20 HH TYR 20 -7.789 5.755 -6.211 145 H TYR 21 H TYR 21 -1.106 7.560 -3.054 146 HA TYR 21 HA TYR 21 -1.283 5.231 -4.690 147 1HB TYR 21 1HB TYR 21 -0.001 7.205 -5.313 148 2HB TYR 21 2HB TYR 21 1.073 6.998 -3.937 149 HD1 TYR 21 1HD TYR 21 -0.133 5.102 -6.973 150 HD2 TYR 21 2HD TYR 21 3.123 5.918 -4.261 151 HE1 TYR 21 1HE TYR 21 1.353 3.656 -8.334 152 HE2 TYR 21 2HE TYR 21 4.615 4.464 -5.621 153 HH TYR 21 HH TYR 21 3.395 2.545 -8.338 154 H SER 22 H SER 22 0.688 5.761 -1.730 155 HA SER 22 HA SER 22 1.866 3.140 -1.692 156 1HB SER 22 1HB SER 22 1.299 5.087 0.583 157 2HB SER 22 2HB SER 22 2.344 3.657 0.690 158 HG SER 22 HG SER 22 3.655 4.623 -0.975 159 H ALA 23 H ALA 23 -1.191 4.441 -0.299 160 HA ALA 23 HA ALA 23 -1.948 2.036 1.042 161 1HB ALA 23 1HB ALA 23 -4.218 2.973 1.009 162 2HB ALA 23 2HB ALA 23 -3.031 4.174 1.551 163 3HB ALA 23 3HB ALA 23 -3.699 4.257 -0.098 164 H LEU 24 H LEU 24 -2.509 3.179 -2.372 165 HA LEU 24 HA LEU 24 -4.123 0.989 -3.178 166 1HB LEU 24 1HB LEU 24 -4.048 2.781 -4.669 167 2HB LEU 24 2HB LEU 24 -2.329 3.019 -4.484 168 HG LEU 24 HG LEU 24 -1.987 0.844 -5.772 169 1HD1 LEU 24 1HD1 LEU 24 -3.845 0.291 -7.347 170 2HD1 LEU 24 2HD1 LEU 24 -4.285 -0.031 -5.657 171 3HD1 LEU 24 3HD1 LEU 24 -4.902 1.420 -6.486 172 1HD2 LEU 24 1HD2 LEU 24 -1.331 2.768 -6.849 173 2HD2 LEU 24 2HD2 LEU 24 -2.455 2.032 -7.995 174 3HD2 LEU 24 3HD2 LEU 24 -2.992 3.398 -6.994 175 H ARG 25 H ARG 25 -0.561 1.299 -3.086 176 HA ARG 25 HA ARG 25 -0.044 -1.315 -4.132 177 1HB ARG 25 1HB ARG 25 1.621 0.665 -3.688 178 2HB ARG 25 2HB ARG 25 1.723 0.037 -2.049 179 1HG ARG 25 1HG ARG 25 3.507 -0.999 -3.173 180 2HG ARG 25 2HG ARG 25 2.284 -2.262 -3.120 181 1HD ARG 25 1HD ARG 25 2.106 -2.339 -5.393 182 2HD ARG 25 2HD ARG 25 1.953 -0.596 -5.517 183 HE ARG 25 HE ARG 25 4.214 -0.347 -5.871 184 1HH1 ARG 25 2HH2 ARG 25 3.645 -3.674 -4.984 185 2HH1 ARG 25 1HH2 ARG 25 5.269 -4.188 -5.338 186 1HH2 ARG 25 2HH1 ARG 25 6.334 -1.005 -6.240 187 2HH2 ARG 25 1HH1 ARG 25 6.736 -2.690 -6.155 188 H ARG 26 H ARG 26 -0.211 -0.260 -0.735 189 HA ARG 26 HA ARG 26 0.175 -2.864 0.440 190 1HB ARG 26 1HB ARG 26 0.194 -0.428 1.491 191 2HB ARG 26 2HB ARG 26 -1.523 -0.692 1.707 192 1HG ARG 26 1HG ARG 26 -1.062 -1.723 3.634 193 2HG ARG 26 2HG ARG 26 -0.404 -3.081 2.717 194 1HD ARG 26 1HD ARG 26 1.819 -2.390 2.996 195 2HD ARG 26 2HD ARG 26 1.359 -0.692 3.228 196 HE ARG 26 HE ARG 26 0.408 -2.441 5.343 197 1HH1 ARG 26 2HH2 ARG 26 3.060 -0.425 4.327 198 2HH1 ARG 26 1HH2 ARG 26 3.565 -0.013 5.939 199 1HH2 ARG 26 2HH1 ARG 26 1.103 -1.971 7.448 200 2HH2 ARG 26 1HH1 ARG 26 2.428 -0.884 7.681 201 H TYR 27 H TYR 27 -2.753 -1.107 -0.558 202 HA TYR 27 HA TYR 27 -4.671 -2.941 0.377 203 1HB TYR 27 1HB TYR 27 -5.134 -0.599 -0.325 204 2HB TYR 27 2HB TYR 27 -4.768 -1.033 -1.994 205 HD1 TYR 27 1HD TYR 27 -6.850 -0.449 -2.986 206 HD2 TYR 27 2HD TYR 27 -6.788 -3.079 0.443 207 HE1 TYR 27 1HE TYR 27 -9.277 -0.942 -3.293 208 HE2 TYR 27 2HE TYR 27 -9.166 -3.566 0.126 209 HH TYR 27 HH TYR 27 -10.975 -3.302 -1.229 210 H ILE 28 H ILE 28 -3.327 -2.572 -3.002 211 HA ILE 28 HA ILE 28 -4.511 -4.895 -4.067 212 HB ILE 28 HB ILE 28 -1.889 -3.556 -4.744 213 2HG1 ILE 28 2HG1 ILE 28 -4.184 -2.392 -5.151 214 1HG2 ILE 28 1HG2 ILE 28 -3.192 -6.043 -5.891 215 2HG2 ILE 28 2HG2 ILE 28 -2.350 -4.983 -6.995 216 3HG2 ILE 28 3HG2 ILE 28 -1.467 -5.680 -5.636 217 1HD1 ILE 28 1HD1 ILE 28 -2.350 -1.492 -6.342 218 2HD1 ILE 28 2HD1 ILE 28 -2.152 -2.907 -7.368 219 3HD1 ILE 28 3HD1 ILE 28 -3.560 -1.880 -7.599 220 H ASN 29 H ASN 29 -1.486 -4.647 -2.181 221 HA ASN 29 HA ASN 29 -0.822 -7.432 -2.270 222 1HB ASN 29 1HB ASN 29 0.060 -5.076 -0.820 223 2HB ASN 29 2HB ASN 29 -0.209 -6.362 0.343 224 1HD2 ASN 29 1HD2 ASN 29 1.867 -5.190 -2.128 225 2HD2 ASN 29 2HD2 ASN 29 2.978 -6.568 -2.050 226 H MET 30 H MET 30 -2.629 -5.695 0.332 227 HA MET 30 HA MET 30 -3.479 -8.102 1.570 228 1HB MET 30 1HB MET 30 -4.291 -5.209 1.853 229 2HB MET 30 2HB MET 30 -5.157 -6.490 2.705 230 1HG MET 30 1HG MET 30 -2.487 -7.136 3.186 231 2HG MET 30 2HG MET 30 -2.490 -5.383 3.259 232 1HE MET 30 1HE MET 30 -5.450 -4.686 5.358 233 2HE MET 30 2HE MET 30 -3.931 -4.292 6.196 234 H LEU 31 H LEU 31 -4.769 -6.640 -1.253 235 HA LEU 31 HA LEU 31 -7.387 -7.825 -1.084 236 1HB LEU 31 1HB LEU 31 -5.646 -6.515 -3.184 237 2HB LEU 31 2HB LEU 31 -7.109 -7.312 -3.681 238 HG LEU 31 HG LEU 31 -7.150 -5.203 -1.492 239 1HD1 LEU 31 1HD1 LEU 31 -6.336 -3.853 -3.206 240 2HD1 LEU 31 2HD1 LEU 31 -7.039 -4.848 -4.495 241 3HD1 LEU 31 3HD1 LEU 31 -8.054 -3.762 -3.534 242 1HD2 LEU 31 1HD2 LEU 31 -9.126 -6.728 -1.783 243 2HD2 LEU 31 2HD2 LEU 31 -9.488 -5.031 -2.069 244 3HD2 LEU 31 3HD2 LEU 31 -9.282 -6.131 -3.446 245 H THR 32 H THR 32 -4.228 -9.001 -2.011 246 HA THR 32 HA THR 32 -5.380 -11.675 -2.639 247 HB THR 32 HB THR 32 -4.133 -11.893 -4.715 248 HG1 THR 32 1HG THR 32 -2.574 -10.320 -4.243 249 1HG2 THR 32 1HG2 THR 32 -5.833 -9.377 -4.935 250 2HG2 THR 32 2HG2 THR 32 -5.532 -10.619 -6.169 251 3HG2 THR 32 3HG2 THR 32 -6.515 -11.013 -4.742 252 H ARG 33 H ARG 33 -4.416 -11.795 -0.476 253 HA ARG 33 HA ARG 33 -2.087 -13.417 -0.447 254 1HB ARG 33 1HB ARG 33 -1.556 -10.563 -0.228 255 2HB ARG 33 2HB ARG 33 -1.177 -11.300 1.297 256 1HG ARG 33 1HG ARG 33 -0.080 -12.755 -1.059 257 2HG ARG 33 2HG ARG 33 0.476 -11.084 -0.878 258 1HD ARG 33 1HD ARG 33 1.069 -11.541 1.506 259 2HD ARG 33 2HD ARG 33 0.637 -13.241 1.282 260 HE ARG 33 HE ARG 33 3.033 -11.840 0.341 261 1HH1 ARG 33 2HH2 ARG 33 1.052 -14.606 -0.296 262 2HH1 ARG 33 1HH2 ARG 33 2.293 -15.485 -1.146 263 1HH2 ARG 33 2HH1 ARG 33 4.615 -12.850 -0.828 264 2HH2 ARG 33 1HH1 ARG 33 4.302 -14.414 -1.519 265 HA PRO 34 HA PRO 34 -3.485 -12.987 4.063 266 1HB PRO 34 1HB PRO 34 -5.231 -11.033 4.892 267 2HB PRO 34 2HB PRO 34 -3.455 -10.818 4.842 268 1HG PRO 34 1HG PRO 34 -5.537 -9.768 2.999 269 2HG PRO 34 2HG PRO 34 -3.937 -9.093 3.423 270 1HD PRO 34 1HD PRO 34 -4.625 -10.564 1.080 271 2HD PRO 34 2HD PRO 34 -2.982 -10.120 1.611 272 H ARG 35 H ARG 35 -4.721 -14.608 4.256 273 HA ARG 35 HA ARG 35 -7.404 -14.992 4.562 274 1HB ARG 35 1HB ARG 35 -6.770 -14.873 1.651 275 2HB ARG 35 2HB ARG 35 -7.743 -16.251 2.136 276 1HG ARG 35 1HG ARG 35 -9.533 -14.983 2.915 277 2HG ARG 35 2HG ARG 35 -8.561 -13.553 3.208 278 1HD ARG 35 1HD ARG 35 -8.230 -13.796 0.492 279 2HD ARG 35 2HD ARG 35 -9.855 -14.475 0.696 280 HE ARG 35 HE ARG 35 -9.380 -11.946 2.092 281 1HH1 ARG 35 2HH2 ARG 35 -10.064 -13.162 -1.095 282 2HH1 ARG 35 1HH2 ARG 35 -10.791 -11.677 -1.657 283 1HH2 ARG 35 2HH1 ARG 35 -10.387 -10.053 1.374 284 2HH2 ARG 35 1HH1 ARG 35 -10.973 -9.956 -0.267 285 H TYR 36 H TYR 36 -4.470 -16.399 3.250 286 HA TYR 36 HA TYR 36 -3.516 -18.455 3.426 287 1HB TYR 36 1HB TYR 36 -4.818 -18.064 6.121 288 2HB TYR 36 2HB TYR 36 -3.955 -19.526 5.736 289 HD1 TYR 36 1HD TYR 36 -1.755 -19.680 6.379 290 HD2 TYR 36 2HD TYR 36 -3.369 -15.790 5.480 291 HE1 TYR 36 1HE TYR 36 0.417 -18.624 7.010 292 HE2 TYR 36 2HE TYR 36 -1.193 -14.749 6.053 293 HH TYR 36 HH TYR 36 1.074 -15.198 6.481 294 1HN NH2 37 1HN NH2 37 -4.805 -19.350 1.561 295 2HN NH2 37 2HN NH2 37 -6.002 -20.564 2.006 Start of MODEL 11 1 1H ALA 1 1H ALA 1 -26.275 33.385 -0.526 2 2H ALA 1 2H ALA 1 -25.975 31.768 -0.701 3 3H ALA 1 3H ALA 1 -25.568 32.535 0.694 4 HA ALA 1 HA ALA 1 -24.431 33.209 -1.909 5 1HB ALA 1 1HB ALA 1 -23.640 35.010 -0.858 6 2HB ALA 1 2HB ALA 1 -24.155 34.431 0.740 7 3HB ALA 1 3HB ALA 1 -22.593 33.934 0.072 8 HA PRO 2 HA PRO 2 -21.420 29.954 -0.304 9 1HB PRO 2 1HB PRO 2 -21.936 28.569 2.046 10 2HB PRO 2 2HB PRO 2 -20.903 30.016 1.913 11 1HG PRO 2 1HG PRO 2 -23.653 29.789 3.037 12 2HG PRO 2 2HG PRO 2 -22.366 30.985 3.388 13 1HD PRO 2 1HD PRO 2 -24.631 31.283 1.693 14 2HD PRO 2 2HD PRO 2 -23.277 32.439 1.898 15 H LEU 3 H LEU 3 -21.511 27.495 -0.244 16 HA LEU 3 HA LEU 3 -23.972 26.572 -1.587 17 1HB LEU 3 1HB LEU 3 -21.119 25.973 -1.784 18 2HB LEU 3 2HB LEU 3 -21.972 24.513 -1.301 19 HG LEU 3 HG LEU 3 -23.558 24.840 -3.194 20 1HD1 LEU 3 1HD1 LEU 3 -22.998 27.394 -3.426 21 2HD1 LEU 3 2HD1 LEU 3 -21.632 26.851 -4.409 22 3HD1 LEU 3 3HD1 LEU 3 -23.303 26.439 -4.881 23 1HD2 LEU 3 1HD2 LEU 3 -22.260 23.472 -4.394 24 2HD2 LEU 3 2HD2 LEU 3 -21.062 24.727 -4.738 25 3HD2 LEU 3 3HD2 LEU 3 -20.951 23.786 -3.247 26 H GLU 4 H GLU 4 -25.441 25.298 -0.682 27 HA GLU 4 HA GLU 4 -25.409 24.640 2.112 28 1HB GLU 4 1HB GLU 4 -27.299 24.416 -0.146 29 2HB GLU 4 2HB GLU 4 -27.310 22.967 0.836 30 1HG GLU 4 1HG GLU 4 -28.821 24.034 2.057 31 2HG GLU 4 2HG GLU 4 -27.442 24.761 2.853 32 HA PRO 5 HA PRO 5 -24.473 20.168 0.939 33 1HB PRO 5 1HB PRO 5 -23.692 19.475 -1.634 34 2HB PRO 5 2HB PRO 5 -25.356 19.388 -1.008 35 1HG PRO 5 1HG PRO 5 -24.168 21.378 -2.878 36 2HG PRO 5 2HG PRO 5 -25.876 20.877 -2.675 37 1HD PRO 5 1HD PRO 5 -24.601 23.215 -1.657 38 2HD PRO 5 2HD PRO 5 -26.263 22.646 -1.300 39 H VAL 6 H VAL 6 -22.481 18.984 0.783 40 HA VAL 6 HA VAL 6 -20.126 20.556 1.283 41 HB VAL 6 HB VAL 6 -18.960 18.486 1.542 42 1HG1 VAL 6 1HG1 VAL 6 -21.282 17.287 2.755 43 2HG1 VAL 6 2HG1 VAL 6 -19.941 18.160 3.506 44 3HG1 VAL 6 3HG1 VAL 6 -21.372 19.043 2.988 45 1HG2 VAL 6 1HG2 VAL 6 -19.620 17.236 -0.413 46 2HG2 VAL 6 2HG2 VAL 6 -20.007 16.276 1.010 47 3HG2 VAL 6 3HG2 VAL 6 -21.302 17.131 0.143 48 H TYR 7 H TYR 7 -17.996 19.694 0.103 49 HA TYR 7 HA TYR 7 -18.298 20.582 -2.689 50 1HB TYR 7 1HB TYR 7 -15.773 20.814 -2.445 51 2HB TYR 7 2HB TYR 7 -16.769 21.855 -1.449 52 HD1 TYR 7 1HD TYR 7 -14.719 18.725 -1.343 53 HD2 TYR 7 2HD TYR 7 -16.660 21.801 0.960 54 HE1 TYR 7 1HE TYR 7 -13.448 18.004 0.637 55 HE2 TYR 7 2HE TYR 7 -15.425 21.015 2.991 56 HH TYR 7 HH TYR 7 -12.907 18.504 2.830 57 HA PRO 8 HA PRO 8 -17.217 16.473 -4.191 58 1HB PRO 8 1HB PRO 8 -16.094 17.101 -6.646 59 2HB PRO 8 2HB PRO 8 -17.844 17.063 -6.304 60 1HG PRO 8 1HG PRO 8 -16.046 19.432 -6.617 61 2HG PRO 8 2HG PRO 8 -17.802 19.284 -6.928 62 1HD PRO 8 1HD PRO 8 -16.561 20.428 -4.648 63 2HD PRO 8 2HD PRO 8 -18.299 20.024 -4.825 64 H GLY 9 H GLY 9 -14.904 18.898 -3.584 65 1HA GLY 9 1HA GLY 9 -12.821 18.532 -2.477 66 2HA GLY 9 2HA GLY 9 -12.783 16.874 -3.090 67 H ASP 10 H ASP 10 -11.950 20.236 -3.699 68 HA ASP 10 HA ASP 10 -10.664 19.504 -6.269 69 1HB ASP 10 1HB ASP 10 -10.741 21.805 -6.843 70 2HB ASP 10 2HB ASP 10 -12.366 21.355 -6.329 71 H ASN 11 H ASN 11 -8.515 19.943 -6.491 72 HA ASN 11 HA ASN 11 -6.366 20.211 -5.968 73 1HB ASN 11 1HB ASN 11 -7.503 22.457 -4.882 74 2HB ASN 11 2HB ASN 11 -6.742 21.759 -3.457 75 1HD2 ASN 11 1HD2 ASN 11 -6.240 23.471 -6.435 76 2HD2 ASN 11 2HD2 ASN 11 -4.473 23.464 -6.314 77 H ALA 12 H ALA 12 -5.211 18.545 -5.337 78 HA ALA 12 HA ALA 12 -6.007 16.839 -3.129 79 1HB ALA 12 1HB ALA 12 -4.431 16.444 -5.362 80 2HB ALA 12 2HB ALA 12 -3.216 16.556 -4.080 81 3HB ALA 12 3HB ALA 12 -4.536 15.369 -3.964 82 H THR 13 H THR 13 -3.597 16.321 -1.771 83 HA THR 13 HA THR 13 -2.964 18.844 -0.405 84 HB THR 13 HB THR 13 -4.730 18.485 0.939 85 HG1 THR 13 1HG THR 13 -3.258 18.443 2.441 86 1HG2 THR 13 1HG2 THR 13 -4.668 15.647 0.147 87 2HG2 THR 13 2HG2 THR 13 -5.159 15.954 1.827 88 3HG2 THR 13 3HG2 THR 13 -6.021 16.730 0.488 89 HA PRO 14 HA PRO 14 0.956 16.884 -0.250 90 1HB PRO 14 1HB PRO 14 2.176 18.294 1.814 91 2HB PRO 14 2HB PRO 14 1.963 18.900 0.147 92 1HG PRO 14 1HG PRO 14 0.424 19.618 2.613 93 2HG PRO 14 2HG PRO 14 0.770 20.606 1.162 94 1HD PRO 14 1HD PRO 14 -1.623 19.259 1.753 95 2HD PRO 14 2HD PRO 14 -1.171 19.922 0.160 96 H GLU 15 H GLU 15 2.178 15.408 1.034 97 HA GLU 15 HA GLU 15 2.351 13.527 2.252 98 1HB GLU 15 1HB GLU 15 2.928 14.861 4.056 99 2HB GLU 15 2HB GLU 15 1.301 15.476 4.303 100 1HG GLU 15 1HG GLU 15 0.545 13.433 5.284 101 2HG GLU 15 2HG GLU 15 1.968 12.567 4.663 102 H GLN 16 H GLN 16 -0.745 14.530 1.405 103 HA GLN 16 HA GLN 16 -2.017 12.001 2.253 104 1HB GLN 16 1HB GLN 16 -3.201 14.090 2.579 105 2HB GLN 16 2HB GLN 16 -2.978 14.521 0.892 106 1HG GLN 16 1HG GLN 16 -5.286 13.747 1.345 107 2HG GLN 16 2HG GLN 16 -4.466 12.741 0.155 108 1HE2 GLN 16 1HE2 GLN 16 -5.945 10.948 0.608 109 2HE2 GLN 16 2HE2 GLN 16 -5.834 10.158 2.188 110 H MET 17 H MET 17 -0.741 13.494 -0.726 111 HA MET 17 HA MET 17 -1.998 11.632 -2.549 112 1HB MET 17 1HB MET 17 -0.090 13.928 -2.634 113 2HB MET 17 2HB MET 17 0.237 12.683 -3.820 114 1HG MET 17 1HG MET 17 -2.492 13.958 -3.422 115 2HG MET 17 2HG MET 17 -1.302 14.465 -4.629 116 1HE MET 17 1HE MET 17 -3.034 13.163 -7.364 117 2HE MET 17 2HE MET 17 -4.332 13.258 -6.143 118 H ALA 18 H ALA 18 1.243 11.840 -1.010 119 HA ALA 18 HA ALA 18 2.265 9.480 -2.279 120 1HB ALA 18 1HB ALA 18 3.934 9.543 -0.428 121 2HB ALA 18 2HB ALA 18 3.714 11.142 -1.166 122 3HB ALA 18 3HB ALA 18 2.961 10.777 0.402 123 H ARG 19 H ARG 19 0.165 10.003 0.438 124 HA ARG 19 HA ARG 19 0.249 7.189 1.291 125 1HB ARG 19 1HB ARG 19 -0.636 9.562 2.553 126 2HB ARG 19 2HB ARG 19 -2.102 8.634 2.249 127 1HG ARG 19 1HG ARG 19 -1.360 7.828 4.352 128 2HG ARG 19 2HG ARG 19 -0.834 6.594 3.214 129 1HD ARG 19 1HD ARG 19 1.077 6.917 4.542 130 2HD ARG 19 2HD ARG 19 1.427 7.934 3.133 131 HE ARG 19 HE ARG 19 0.035 9.432 5.147 132 1HH1 ARG 19 2HH2 ARG 19 3.277 8.267 4.458 133 2HH1 ARG 19 1HH2 ARG 19 4.007 9.453 5.506 134 1HH2 ARG 19 2HH1 ARG 19 1.000 10.880 6.446 135 2HH2 ARG 19 1HH1 ARG 19 2.684 11.168 6.429 136 H TYR 20 H TYR 20 -1.863 9.147 -0.747 137 HA TYR 20 HA TYR 20 -3.980 7.386 -1.144 138 1HB TYR 20 1HB TYR 20 -3.620 9.794 -1.966 139 2HB TYR 20 2HB TYR 20 -2.681 9.135 -3.286 140 HD1 TYR 20 1HD TYR 20 -6.020 9.609 -1.891 141 HD2 TYR 20 2HD TYR 20 -3.759 7.880 -5.127 142 HE1 TYR 20 1HE TYR 20 -8.118 9.408 -3.256 143 HE2 TYR 20 2HE TYR 20 -5.842 7.687 -6.478 144 HH TYR 20 HH TYR 20 -8.686 7.577 -5.546 145 H TYR 21 H TYR 21 -0.992 7.566 -3.089 146 HA TYR 21 HA TYR 21 -1.600 5.168 -4.638 147 1HB TYR 21 1HB TYR 21 0.771 7.022 -4.339 148 2HB TYR 21 2HB TYR 21 0.952 5.486 -5.172 149 HD1 TYR 21 1HD TYR 21 -1.360 8.497 -5.194 150 HD2 TYR 21 2HD TYR 21 0.615 5.403 -7.458 151 HE1 TYR 21 1HE TYR 21 -2.335 9.408 -7.274 152 HE2 TYR 21 2HE TYR 21 -0.322 6.361 -9.564 153 HH TYR 21 HH TYR 21 -2.488 9.182 -9.519 154 H SER 22 H SER 22 0.433 5.831 -1.790 155 HA SER 22 HA SER 22 1.666 3.264 -1.559 156 1HB SER 22 1HB SER 22 2.420 5.276 -0.357 157 2HB SER 22 2HB SER 22 0.902 5.310 0.556 158 HG SER 22 HG SER 22 3.111 3.626 0.826 159 H ALA 23 H ALA 23 -1.464 4.504 -0.278 160 HA ALA 23 HA ALA 23 -2.256 2.086 1.027 161 1HB ALA 23 1HB ALA 23 -4.619 3.106 0.491 162 2HB ALA 23 2HB ALA 23 -3.538 3.926 1.635 163 3HB ALA 23 3HB ALA 23 -3.700 4.525 -0.035 164 H LEU 24 H LEU 24 -2.699 3.179 -2.413 165 HA LEU 24 HA LEU 24 -4.256 0.913 -3.198 166 1HB LEU 24 1HB LEU 24 -4.317 2.673 -4.713 167 2HB LEU 24 2HB LEU 24 -2.617 3.040 -4.523 168 HG LEU 24 HG LEU 24 -2.083 0.927 -5.804 169 1HD1 LEU 24 1HD1 LEU 24 -3.867 0.121 -7.355 170 2HD1 LEU 24 2HD1 LEU 24 -4.301 -0.190 -5.661 171 3HD1 LEU 24 3HD1 LEU 24 -5.046 1.157 -6.542 172 1HD2 LEU 24 1HD2 LEU 24 -2.033 3.293 -6.719 173 2HD2 LEU 24 2HD2 LEU 24 -2.179 1.980 -7.893 174 3HD2 LEU 24 3HD2 LEU 24 -3.616 2.942 -7.456 175 H ARG 25 H ARG 25 -0.699 1.391 -3.100 176 HA ARG 25 HA ARG 25 -0.036 -1.171 -4.148 177 1HB ARG 25 1HB ARG 25 1.348 1.085 -2.953 178 2HB ARG 25 2HB ARG 25 1.926 -0.368 -2.161 179 1HG ARG 25 1HG ARG 25 1.805 0.049 -5.175 180 2HG ARG 25 2HG ARG 25 3.240 0.273 -4.188 181 1HD ARG 25 1HD ARG 25 2.057 -2.376 -3.705 182 2HD ARG 25 2HD ARG 25 2.328 -2.110 -5.432 183 HE ARG 25 HE ARG 25 4.635 -1.347 -3.879 184 1HH1 ARG 25 2HH2 ARG 25 3.028 -4.201 -5.127 185 2HH1 ARG 25 1HH2 ARG 25 4.500 -5.145 -5.188 186 1HH2 ARG 25 2HH1 ARG 25 6.517 -2.574 -4.018 187 2HH2 ARG 25 1HH1 ARG 25 6.430 -4.214 -4.594 188 H ARG 26 H ARG 26 -0.368 -0.196 -0.722 189 HA ARG 26 HA ARG 26 0.086 -2.876 0.262 190 1HB ARG 26 1HB ARG 26 0.181 -0.520 1.475 191 2HB ARG 26 2HB ARG 26 -1.531 -0.832 1.809 192 1HG ARG 26 1HG ARG 26 -0.925 -2.985 2.883 193 2HG ARG 26 2HG ARG 26 0.780 -2.729 2.482 194 1HD ARG 26 1HD ARG 26 0.958 -0.837 3.926 195 2HD ARG 26 2HD ARG 26 -0.800 -0.733 4.111 196 HE ARG 26 HE ARG 26 0.219 -3.277 5.044 197 1HH1 ARG 26 2HH2 ARG 26 -0.290 0.018 6.004 198 2HH1 ARG 26 1HH2 ARG 26 -0.280 -0.334 7.719 199 1HH2 ARG 26 2HH1 ARG 26 0.115 -3.756 7.241 200 2HH2 ARG 26 1HH1 ARG 26 -0.171 -2.489 8.392 201 H TYR 27 H TYR 27 -2.915 -1.110 -0.528 202 HA TYR 27 HA TYR 27 -4.815 -2.990 0.342 203 1HB TYR 27 1HB TYR 27 -5.328 -0.693 -0.324 204 2HB TYR 27 2HB TYR 27 -4.815 -1.023 -1.974 205 HD1 TYR 27 1HD TYR 27 -7.088 -2.825 0.440 206 HD2 TYR 27 2HD TYR 27 -6.645 -0.915 -3.407 207 HE1 TYR 27 1HE TYR 27 -9.445 -3.377 -0.114 208 HE2 TYR 27 2HE TYR 27 -9.012 -1.436 -3.940 209 HH TYR 27 HH TYR 27 -11.031 -2.415 -3.150 210 H ILE 28 H ILE 28 -3.228 -2.687 -2.890 211 HA ILE 28 HA ILE 28 -4.375 -5.011 -4.075 212 HB ILE 28 HB ILE 28 -1.701 -3.637 -4.488 213 2HG1 ILE 28 2HG1 ILE 28 -3.997 -2.542 -5.146 214 1HG2 ILE 28 1HG2 ILE 28 -1.410 -5.992 -5.172 215 2HG2 ILE 28 2HG2 ILE 28 -2.942 -5.942 -6.075 216 3HG2 ILE 28 3HG2 ILE 28 -1.531 -5.002 -6.611 217 1HD1 ILE 28 1HD1 ILE 28 -3.092 -2.073 -7.567 218 2HD1 ILE 28 2HD1 ILE 28 -2.196 -1.461 -6.157 219 3HD1 ILE 28 3HD1 ILE 28 -1.628 -2.890 -7.009 220 H ASN 29 H ASN 29 -1.374 -4.729 -2.084 221 HA ASN 29 HA ASN 29 -0.762 -7.508 -2.157 222 1HB ASN 29 1HB ASN 29 0.650 -5.525 -1.300 223 2HB ASN 29 2HB ASN 29 -0.223 -5.699 0.228 224 1HD2 ASN 29 1HD2 ASN 29 2.651 -6.066 -0.085 225 2HD2 ASN 29 2HD2 ASN 29 2.888 -7.769 0.331 226 H MET 30 H MET 30 -2.754 -5.695 0.266 227 HA MET 30 HA MET 30 -3.500 -7.955 1.831 228 1HB MET 30 1HB MET 30 -4.735 -5.237 1.301 229 2HB MET 30 2HB MET 30 -5.533 -6.402 2.360 230 1HG MET 30 1HG MET 30 -3.940 -6.266 3.997 231 2HG MET 30 2HG MET 30 -2.620 -6.026 2.865 232 1HE MET 30 1HE MET 30 -5.101 -2.762 4.903 233 2HE MET 30 2HE MET 30 -5.946 -3.791 3.723 234 H LEU 31 H LEU 31 -4.988 -6.741 -1.219 235 HA LEU 31 HA LEU 31 -7.198 -8.538 -1.188 236 1HB LEU 31 1HB LEU 31 -5.674 -6.973 -3.293 237 2HB LEU 31 2HB LEU 31 -6.964 -8.045 -3.754 238 HG LEU 31 HG LEU 31 -7.355 -5.805 -1.725 239 1HD1 LEU 31 1HD1 LEU 31 -6.615 -4.932 -3.974 240 2HD1 LEU 31 2HD1 LEU 31 -8.045 -5.720 -4.689 241 3HD1 LEU 31 3HD1 LEU 31 -8.233 -4.437 -3.479 242 1HD2 LEU 31 1HD2 LEU 31 -9.273 -7.527 -3.351 243 2HD2 LEU 31 2HD2 LEU 31 -9.106 -7.472 -1.583 244 3HD2 LEU 31 3HD2 LEU 31 -9.763 -6.078 -2.448 245 H THR 32 H THR 32 -3.845 -8.949 -2.155 246 HA THR 32 HA THR 32 -4.236 -11.874 -2.487 247 HB THR 32 HB THR 32 -3.009 -11.848 -4.652 248 HG1 THR 32 1HG THR 32 -3.372 -9.683 -5.735 249 1HG2 THR 32 1HG2 THR 32 -4.894 -11.336 -6.047 250 2HG2 THR 32 2HG2 THR 32 -5.542 -11.975 -4.524 251 3HG2 THR 32 3HG2 THR 32 -5.584 -10.229 -4.843 252 H ARG 33 H ARG 33 -3.108 -11.510 -0.391 253 HA ARG 33 HA ARG 33 -0.510 -10.665 -0.078 254 1HB ARG 33 1HB ARG 33 -0.366 -12.503 1.795 255 2HB ARG 33 2HB ARG 33 -1.501 -11.186 1.958 256 1HG ARG 33 1HG ARG 33 -2.468 -13.713 0.602 257 2HG ARG 33 2HG ARG 33 -2.141 -13.793 2.331 258 1HD ARG 33 1HD ARG 33 -3.874 -12.531 2.923 259 2HD ARG 33 2HD ARG 33 -3.655 -11.358 1.619 260 HE ARG 33 HE ARG 33 -4.643 -13.557 0.296 261 1HH1 ARG 33 2HH2 ARG 33 -5.748 -11.559 2.923 262 2HH1 ARG 33 1HH2 ARG 33 -7.405 -12.059 2.793 263 1HH2 ARG 33 2HH1 ARG 33 -6.825 -13.840 -0.163 264 2HH2 ARG 33 1HH1 ARG 33 -8.029 -13.223 0.917 265 HA PRO 34 HA PRO 34 2.166 -13.600 -2.048 266 1HB PRO 34 1HB PRO 34 4.518 -13.372 -0.643 267 2HB PRO 34 2HB PRO 34 3.874 -12.103 -1.719 268 1HG PRO 34 1HG PRO 34 3.808 -12.237 1.283 269 2HG PRO 34 2HG PRO 34 3.974 -10.812 0.211 270 1HD PRO 34 1HD PRO 34 1.611 -11.716 1.455 271 2HD PRO 34 2HD PRO 34 1.710 -10.544 0.120 272 H ARG 35 H ARG 35 0.519 -14.447 0.450 273 HA ARG 35 HA ARG 35 1.723 -16.590 1.853 274 1HB ARG 35 1HB ARG 35 -0.525 -15.498 2.261 275 2HB ARG 35 2HB ARG 35 -1.169 -16.401 0.885 276 1HG ARG 35 1HG ARG 35 -0.920 -18.485 1.981 277 2HG ARG 35 2HG ARG 35 0.212 -17.847 3.172 278 1HD ARG 35 1HD ARG 35 -2.546 -16.642 3.129 279 2HD ARG 35 2HD ARG 35 -2.380 -18.306 3.719 280 HE ARG 35 HE ARG 35 -0.380 -16.850 5.011 281 1HH1 ARG 35 2HH2 ARG 35 -3.876 -16.845 5.029 282 2HH1 ARG 35 1HH2 ARG 35 -3.985 -16.372 6.704 283 1HH2 ARG 35 2HH1 ARG 35 -0.555 -16.198 7.154 284 2HH2 ARG 35 1HH1 ARG 35 -2.119 -16.015 7.870 285 H TYR 36 H TYR 36 0.661 -16.377 -1.406 286 HA TYR 36 HA TYR 36 1.240 -19.238 -1.984 287 1HB TYR 36 1HB TYR 36 -0.881 -17.577 -2.743 288 2HB TYR 36 2HB TYR 36 0.150 -17.538 -4.153 289 HD1 TYR 36 1HD TYR 36 0.559 -19.581 -5.466 290 HD2 TYR 36 2HD TYR 36 -1.901 -19.630 -1.921 291 HE1 TYR 36 1HE TYR 36 -0.319 -21.845 -6.090 292 HE2 TYR 36 2HE TYR 36 -2.762 -21.874 -2.536 293 HH TYR 36 HH TYR 36 -2.623 -23.568 -3.988 294 1HN NH2 37 1HN NH2 37 2.035 -15.912 -3.287 295 2HN NH2 37 2HN NH2 37 3.527 -16.477 -4.022 Start of MODEL 12 1 1H ALA 1 1H ALA 1 -3.412 6.829 -27.757 2 2H ALA 1 2H ALA 1 -4.856 7.509 -27.351 3 3H ALA 1 3H ALA 1 -4.775 6.407 -28.578 4 HA ALA 1 HA ALA 1 -3.872 7.808 -30.053 5 1HB ALA 1 1HB ALA 1 -4.986 10.235 -29.216 6 2HB ALA 1 2HB ALA 1 -5.749 9.003 -30.223 7 3HB ALA 1 3HB ALA 1 -6.023 9.010 -28.467 8 HA PRO 2 HA PRO 2 -1.097 11.031 -28.051 9 1HB PRO 2 1HB PRO 2 -0.983 11.332 -25.284 10 2HB PRO 2 2HB PRO 2 -1.958 12.304 -26.399 11 1HG PRO 2 1HG PRO 2 -2.877 10.187 -24.554 12 2HG PRO 2 2HG PRO 2 -3.787 11.527 -25.263 13 1HD PRO 2 1HD PRO 2 -3.734 8.779 -26.042 14 2HD PRO 2 2HD PRO 2 -4.577 10.127 -26.867 15 H LEU 3 H LEU 3 -0.942 9.018 -25.108 16 HA LEU 3 HA LEU 3 0.871 7.032 -26.143 17 1HB LEU 3 1HB LEU 3 2.904 7.761 -24.899 18 2HB LEU 3 2HB LEU 3 2.500 8.776 -26.247 19 HG LEU 3 HG LEU 3 1.174 9.870 -23.907 20 1HD1 LEU 3 1HD1 LEU 3 2.811 10.237 -22.328 21 2HD1 LEU 3 2HD1 LEU 3 3.093 8.544 -22.756 22 3HD1 LEU 3 3HD1 LEU 3 4.150 9.810 -23.420 23 1HD2 LEU 3 1HD2 LEU 3 2.091 10.985 -26.093 24 2HD2 LEU 3 2HD2 LEU 3 2.157 11.881 -24.569 25 3HD2 LEU 3 3HD2 LEU 3 3.616 11.097 -25.209 26 H GLU 4 H GLU 4 -1.487 6.819 -24.713 27 HA GLU 4 HA GLU 4 -2.567 6.348 -22.761 28 1HB GLU 4 1HB GLU 4 -1.145 4.258 -23.598 29 2HB GLU 4 2HB GLU 4 -0.366 4.428 -22.045 30 1HG GLU 4 1HG GLU 4 -3.315 3.973 -22.654 31 2HG GLU 4 2HG GLU 4 -2.196 2.837 -21.900 32 HA PRO 5 HA PRO 5 0.112 8.983 -20.003 33 1HB PRO 5 1HB PRO 5 -1.374 11.300 -19.955 34 2HB PRO 5 2HB PRO 5 -0.210 10.898 -21.236 35 1HG PRO 5 1HG PRO 5 -3.209 10.706 -21.302 36 2HG PRO 5 2HG PRO 5 -2.058 11.153 -22.600 37 1HD PRO 5 1HD PRO 5 -3.243 8.606 -22.204 38 2HD PRO 5 2HD PRO 5 -1.818 8.957 -23.227 39 H VAL 6 H VAL 6 -1.221 6.924 -19.110 40 HA VAL 6 HA VAL 6 -2.400 5.934 -17.497 41 HB VAL 6 HB VAL 6 -1.971 6.713 -15.247 42 1HG1 VAL 6 1HG1 VAL 6 0.672 7.329 -15.777 43 2HG1 VAL 6 2HG1 VAL 6 -0.024 5.702 -15.671 44 3HG1 VAL 6 3HG1 VAL 6 0.196 6.473 -17.241 45 1HG2 VAL 6 1HG2 VAL 6 -2.360 9.181 -15.560 46 2HG2 VAL 6 2HG2 VAL 6 -0.888 8.776 -14.658 47 3HG2 VAL 6 3HG2 VAL 6 -0.778 9.276 -16.352 48 H TYR 7 H TYR 7 -3.832 7.206 -15.233 49 HA TYR 7 HA TYR 7 -6.191 8.332 -16.684 50 1HB TYR 7 1HB TYR 7 -6.102 6.613 -14.196 51 2HB TYR 7 2HB TYR 7 -7.546 7.379 -14.861 52 HD1 TYR 7 1HD TYR 7 -7.752 6.933 -17.595 53 HD2 TYR 7 2HD TYR 7 -5.885 4.329 -14.703 54 HE1 TYR 7 1HE TYR 7 -8.098 4.989 -19.116 55 HE2 TYR 7 2HE TYR 7 -6.242 2.392 -16.227 56 HH TYR 7 HH TYR 7 -6.525 2.071 -18.775 57 HA PRO 8 HA PRO 8 -4.750 11.674 -13.883 58 1HB PRO 8 1HB PRO 8 -5.160 13.778 -15.632 59 2HB PRO 8 2HB PRO 8 -3.657 12.820 -15.556 60 1HG PRO 8 1HG PRO 8 -5.846 12.715 -17.584 61 2HG PRO 8 2HG PRO 8 -4.104 12.351 -17.766 62 1HD PRO 8 1HD PRO 8 -6.239 10.493 -17.418 63 2HD PRO 8 2HD PRO 8 -4.495 10.142 -17.371 64 H GLY 9 H GLY 9 -6.007 13.674 -13.262 65 1HA GLY 9 1HA GLY 9 -8.257 14.802 -13.410 66 2HA GLY 9 2HA GLY 9 -8.968 13.192 -13.338 67 H ASP 10 H ASP 10 -6.960 12.182 -11.333 68 HA ASP 10 HA ASP 10 -8.219 12.929 -8.900 69 1HB ASP 10 1HB ASP 10 -6.306 11.803 -7.829 70 2HB ASP 10 2HB ASP 10 -6.982 10.833 -9.136 71 H ASN 11 H ASN 11 -7.424 14.128 -7.139 72 HA ASN 11 HA ASN 11 -5.230 15.980 -7.466 73 1HB ASN 11 1HB ASN 11 -7.233 16.958 -8.793 74 2HB ASN 11 2HB ASN 11 -7.999 17.231 -7.227 75 1HD2 ASN 11 1HD2 ASN 11 -7.518 19.414 -8.799 76 2HD2 ASN 11 2HD2 ASN 11 -6.095 20.271 -8.173 77 H ALA 12 H ALA 12 -4.365 15.527 -5.552 78 HA ALA 12 HA ALA 12 -5.964 15.965 -3.098 79 1HB ALA 12 1HB ALA 12 -4.955 13.398 -3.944 80 2HB ALA 12 2HB ALA 12 -4.069 13.906 -2.494 81 3HB ALA 12 3HB ALA 12 -5.839 13.838 -2.481 82 H THR 13 H THR 13 -4.072 15.709 -1.221 83 HA THR 13 HA THR 13 -2.602 18.190 -1.653 84 HB THR 13 HB THR 13 -2.440 18.392 0.582 85 HG1 THR 13 1HG THR 13 -2.124 16.753 2.008 86 1HG2 THR 13 1HG2 THR 13 -4.339 17.615 1.790 87 2HG2 THR 13 2HG2 THR 13 -4.865 17.882 0.124 88 3HG2 THR 13 3HG2 THR 13 -4.571 16.231 0.707 89 HA PRO 14 HA PRO 14 1.328 16.415 -2.606 90 1HB PRO 14 1HB PRO 14 3.145 17.978 -1.207 91 2HB PRO 14 2HB PRO 14 2.309 18.455 -2.714 92 1HG PRO 14 1HG PRO 14 1.773 19.346 0.083 93 2HG PRO 14 2HG PRO 14 1.462 20.192 -1.463 94 1HD PRO 14 1HD PRO 14 -0.394 18.782 0.145 95 2HD PRO 14 2HD PRO 14 -0.689 19.405 -1.511 96 H GLU 15 H GLU 15 0.190 16.304 0.621 97 HA GLU 15 HA GLU 15 2.215 14.244 1.321 98 1HB GLU 15 1HB GLU 15 1.704 16.609 2.630 99 2HB GLU 15 2HB GLU 15 0.596 15.552 3.488 100 1HG GLU 15 1HG GLU 15 2.345 14.219 4.349 101 2HG GLU 15 2HG GLU 15 3.461 14.666 3.053 102 H GLN 16 H GLN 16 -1.032 14.683 0.532 103 HA GLN 16 HA GLN 16 -1.847 12.119 1.760 104 1HB GLN 16 1HB GLN 16 -3.229 14.262 1.939 105 2HB GLN 16 2HB GLN 16 -3.541 14.088 0.209 106 1HG GLN 16 1HG GLN 16 -5.422 13.198 1.317 107 2HG GLN 16 2HG GLN 16 -4.537 11.782 0.763 108 1HE2 GLN 16 1HE2 GLN 16 -6.291 12.895 3.391 109 2HE2 GLN 16 2HE2 GLN 16 -5.386 12.002 4.619 110 H MET 17 H MET 17 -0.962 13.473 -1.402 111 HA MET 17 HA MET 17 -2.077 11.402 -3.034 112 1HB MET 17 1HB MET 17 -0.081 13.653 -3.269 113 2HB MET 17 2HB MET 17 0.070 12.354 -4.417 114 1HG MET 17 1HG MET 17 -2.722 13.125 -4.068 115 2HG MET 17 2HG MET 17 -1.746 14.494 -4.560 116 1HE MET 17 1HE MET 17 -1.394 14.236 -8.108 117 2HE MET 17 2HE MET 17 -0.971 15.004 -6.564 118 H ALA 18 H ALA 18 1.146 11.840 -1.498 119 HA ALA 18 HA ALA 18 2.213 9.376 -2.508 120 1HB ALA 18 1HB ALA 18 2.891 11.269 -0.226 121 2HB ALA 18 2HB ALA 18 3.734 9.720 -0.397 122 3HB ALA 18 3HB ALA 18 3.809 10.908 -1.703 123 H ARG 19 H ARG 19 -0.051 10.079 -0.007 124 HA ARG 19 HA ARG 19 0.246 7.460 1.296 125 1HB ARG 19 1HB ARG 19 -0.673 9.961 2.147 126 2HB ARG 19 2HB ARG 19 -2.165 9.038 2.001 127 1HG ARG 19 1HG ARG 19 -1.573 7.540 3.669 128 2HG ARG 19 2HG ARG 19 0.176 7.706 3.396 129 1HD ARG 19 1HD ARG 19 0.283 9.840 4.391 130 2HD ARG 19 2HD ARG 19 -1.483 10.002 4.458 131 HE ARG 19 HE ARG 19 -0.865 7.703 5.925 132 1HH1 ARG 19 2HH2 ARG 19 -0.225 11.105 6.161 133 2HH1 ARG 19 1HH2 ARG 19 -0.079 11.129 7.891 134 1HH2 ARG 19 2HH1 ARG 19 -0.583 7.681 8.172 135 2HH2 ARG 19 1HH1 ARG 19 -0.294 9.184 8.998 136 H TYR 20 H TYR 20 -2.228 9.059 -0.749 137 HA TYR 20 HA TYR 20 -4.086 6.981 -0.940 138 1HB TYR 20 1HB TYR 20 -3.182 9.314 -2.577 139 2HB TYR 20 2HB TYR 20 -4.038 8.076 -3.442 140 HD1 TYR 20 1HD TYR 20 -6.188 7.111 -2.001 141 HD2 TYR 20 2HD TYR 20 -4.573 11.111 -1.931 142 HE1 TYR 20 1HE TYR 20 -8.412 7.996 -1.316 143 HE2 TYR 20 2HE TYR 20 -6.816 11.990 -1.241 144 HH TYR 20 HH TYR 20 -9.676 10.012 -1.318 145 H TYR 21 H TYR 21 -1.164 7.544 -2.935 146 HA TYR 21 HA TYR 21 -1.456 5.167 -4.506 147 1HB TYR 21 1HB TYR 21 -0.098 7.339 -4.879 148 2HB TYR 21 2HB TYR 21 1.149 6.600 -3.896 149 HD1 TYR 21 1HD TYR 21 2.102 4.312 -4.680 150 HD2 TYR 21 2HD TYR 21 -0.401 6.807 -7.147 151 HE1 TYR 21 1HE TYR 21 2.964 3.167 -6.725 152 HE2 TYR 21 2HE TYR 21 0.465 5.682 -9.179 153 HH TYR 21 HH TYR 21 1.982 4.189 -9.985 154 H SER 22 H SER 22 0.498 5.823 -1.509 155 HA SER 22 HA SER 22 1.718 3.227 -1.471 156 1HB SER 22 1HB SER 22 2.489 3.749 0.717 157 2HB SER 22 2HB SER 22 2.588 5.214 -0.253 158 HG SER 22 HG SER 22 0.875 4.589 1.884 159 H ALA 23 H ALA 23 -1.302 4.473 -0.041 160 HA ALA 23 HA ALA 23 -2.109 2.054 1.271 161 1HB ALA 23 1HB ALA 23 -4.486 3.155 0.539 162 2HB ALA 23 2HB ALA 23 -3.529 3.754 1.903 163 3HB ALA 23 3HB ALA 23 -3.467 4.575 0.324 164 H LEU 24 H LEU 24 -2.573 3.181 -2.155 165 HA LEU 24 HA LEU 24 -4.083 0.921 -2.917 166 1HB LEU 24 1HB LEU 24 -2.646 3.065 -4.306 167 2HB LEU 24 2HB LEU 24 -2.423 1.542 -5.148 168 HG LEU 24 HG LEU 24 -5.091 2.781 -4.392 169 1HD1 LEU 24 1HD1 LEU 24 -3.342 2.907 -6.824 170 2HD1 LEU 24 2HD1 LEU 24 -5.077 2.713 -7.109 171 3HD1 LEU 24 3HD1 LEU 24 -4.492 4.086 -6.169 172 1HD2 LEU 24 1HD2 LEU 24 -4.919 0.535 -6.385 173 2HD2 LEU 24 2HD2 LEU 24 -4.871 0.117 -4.683 174 3HD2 LEU 24 3HD2 LEU 24 -6.237 1.029 -5.308 175 H ARG 25 H ARG 25 -0.517 1.312 -2.923 176 HA ARG 25 HA ARG 25 0.060 -1.305 -3.877 177 1HB ARG 25 1HB ARG 25 1.642 0.812 -3.182 178 2HB ARG 25 2HB ARG 25 1.878 -0.169 -1.746 179 1HG ARG 25 1HG ARG 25 3.615 -0.660 -3.352 180 2HG ARG 25 2HG ARG 25 2.585 -2.094 -3.218 181 1HD ARG 25 1HD ARG 25 1.656 -1.802 -5.345 182 2HD ARG 25 2HD ARG 25 1.864 -0.043 -5.304 183 HE ARG 25 HE ARG 25 4.345 -1.599 -5.440 184 1HH1 ARG 25 2HH2 ARG 25 1.922 0.058 -7.366 185 2HH1 ARG 25 1HH2 ARG 25 2.982 0.309 -8.733 186 1HH2 ARG 25 2HH1 ARG 25 5.698 -1.238 -7.190 187 2HH2 ARG 25 1HH1 ARG 25 5.056 -0.380 -8.590 188 H ARG 26 H ARG 26 -0.222 -0.272 -0.475 189 HA ARG 26 HA ARG 26 0.121 -2.872 0.664 190 1HB ARG 26 1HB ARG 26 0.164 -0.574 1.829 191 2HB ARG 26 2HB ARG 26 -1.595 -0.626 1.809 192 1HG ARG 26 1HG ARG 26 -1.562 -1.855 3.700 193 2HG ARG 26 2HG ARG 26 -0.810 -3.169 2.810 194 1HD ARG 26 1HD ARG 26 1.389 -1.594 3.289 195 2HD ARG 26 2HD ARG 26 0.414 -1.219 4.711 196 HE ARG 26 HE ARG 26 1.902 -3.585 4.187 197 1HH1 ARG 26 2HH2 ARG 26 -1.152 -2.737 5.631 198 2HH1 ARG 26 1HH2 ARG 26 -1.312 -4.229 6.519 199 1HH2 ARG 26 2HH1 ARG 26 1.757 -5.452 5.394 200 2HH2 ARG 26 1HH1 ARG 26 0.409 -5.668 6.475 201 H TYR 27 H TYR 27 -2.843 -1.156 -0.309 202 HA TYR 27 HA TYR 27 -4.725 -3.084 0.538 203 1HB TYR 27 1HB TYR 27 -5.222 -0.721 0.007 204 2HB TYR 27 2HB TYR 27 -4.848 -1.019 -1.683 205 HD1 TYR 27 1HD TYR 27 -6.800 -0.901 -2.965 206 HD2 TYR 27 2HD TYR 27 -6.924 -2.852 0.891 207 HE1 TYR 27 1HE TYR 27 -9.230 -1.394 -3.266 208 HE2 TYR 27 2HE TYR 27 -9.312 -3.357 0.574 209 HH TYR 27 HH TYR 27 -11.116 -3.039 -0.728 210 H ILE 28 H ILE 28 -3.430 -2.517 -2.785 211 HA ILE 28 HA ILE 28 -4.650 -4.711 -4.090 212 HB ILE 28 HB ILE 28 -1.981 -3.336 -4.549 213 2HG1 ILE 28 2HG1 ILE 28 -4.279 -2.069 -4.826 214 1HG2 ILE 28 1HG2 ILE 28 -2.160 -4.320 -6.901 215 2HG2 ILE 28 2HG2 ILE 28 -1.823 -5.506 -5.640 216 3HG2 ILE 28 3HG2 ILE 28 -3.469 -5.354 -6.298 217 1HD1 ILE 28 1HD1 ILE 28 -3.323 -1.479 -7.366 218 2HD1 ILE 28 2HD1 ILE 28 -2.784 -0.714 -5.865 219 3HD1 ILE 28 3HD1 ILE 28 -1.864 -2.056 -6.539 220 H ASN 29 H ASN 29 -1.523 -4.557 -2.302 221 HA ASN 29 HA ASN 29 -0.866 -7.317 -2.536 222 1HB ASN 29 1HB ASN 29 -0.063 -5.049 -0.793 223 2HB ASN 29 2HB ASN 29 -0.039 -6.589 0.043 224 1HD2 ASN 29 1HD2 ASN 29 1.399 -8.239 -0.628 225 2HD2 ASN 29 2HD2 ASN 29 2.710 -7.821 -1.748 226 H MET 30 H MET 30 -2.644 -5.728 0.211 227 HA MET 30 HA MET 30 -3.343 -8.141 1.478 228 1HB MET 30 1HB MET 30 -3.458 -5.871 2.448 229 2HB MET 30 2HB MET 30 -4.872 -5.528 1.452 230 1HG MET 30 1HG MET 30 -5.383 -7.980 2.878 231 2HG MET 30 2HG MET 30 -4.692 -6.839 4.010 232 1HE MET 30 1HE MET 30 -8.251 -6.412 5.123 233 2HE MET 30 2HE MET 30 -6.884 -7.556 5.147 234 H LEU 31 H LEU 31 -4.924 -6.640 -1.319 235 HA LEU 31 HA LEU 31 -7.228 -8.367 -1.336 236 1HB LEU 31 1HB LEU 31 -5.783 -6.506 -3.223 237 2HB LEU 31 2HB LEU 31 -7.044 -7.528 -3.855 238 HG LEU 31 HG LEU 31 -7.515 -5.755 -1.414 239 1HD1 LEU 31 1HD1 LEU 31 -7.460 -5.020 -4.349 240 2HD1 LEU 31 2HD1 LEU 31 -8.600 -4.224 -3.249 241 3HD1 LEU 31 3HD1 LEU 31 -6.867 -4.141 -2.923 242 1HD2 LEU 31 1HD2 LEU 31 -9.258 -7.291 -3.362 243 2HD2 LEU 31 2HD2 LEU 31 -9.290 -7.260 -1.585 244 3HD2 LEU 31 3HD2 LEU 31 -9.901 -5.883 -2.497 245 H THR 32 H THR 32 -3.911 -8.838 -2.316 246 HA THR 32 HA THR 32 -4.579 -11.532 -3.284 247 HB THR 32 HB THR 32 -2.723 -9.987 -5.059 248 HG1 THR 32 1HG THR 32 -4.380 -8.634 -5.117 249 1HG2 THR 32 1HG2 THR 32 -2.839 -12.125 -5.910 250 2HG2 THR 32 2HG2 THR 32 -4.438 -12.462 -5.199 251 3HG2 THR 32 3HG2 THR 32 -4.316 -11.512 -6.665 252 H ARG 33 H ARG 33 -3.577 -11.552 -1.069 253 HA ARG 33 HA ARG 33 -1.052 -12.931 -1.272 254 1HB ARG 33 1HB ARG 33 -0.856 -10.113 -0.625 255 2HB ARG 33 2HB ARG 33 -0.480 -11.003 0.810 256 1HG ARG 33 1HG ARG 33 1.034 -12.299 -1.198 257 2HG ARG 33 2HG ARG 33 1.035 -10.601 -1.675 258 1HD ARG 33 1HD ARG 33 2.930 -10.993 -0.206 259 2HD ARG 33 2HD ARG 33 1.747 -9.981 0.647 260 HE ARG 33 HE ARG 33 1.266 -12.761 1.184 261 1HH1 ARG 33 2HH2 ARG 33 3.495 -10.241 2.119 262 2HH1 ARG 33 1HH2 ARG 33 3.794 -10.921 3.696 263 1HH2 ARG 33 2HH1 ARG 33 1.723 -13.667 3.193 264 2HH2 ARG 33 1HH1 ARG 33 2.814 -12.865 4.259 265 HA PRO 34 HA PRO 34 -2.505 -13.364 3.229 266 1HB PRO 34 1HB PRO 34 -4.652 -11.941 4.211 267 2HB PRO 34 2HB PRO 34 -2.951 -11.388 4.292 268 1HG PRO 34 1HG PRO 34 -5.142 -10.501 2.495 269 2HG PRO 34 2HG PRO 34 -3.710 -9.598 3.083 270 1HD PRO 34 1HD PRO 34 -4.049 -10.844 0.547 271 2HD PRO 34 2HD PRO 34 -2.538 -10.161 1.194 272 H ARG 35 H ARG 35 -3.417 -15.202 3.340 273 HA ARG 35 HA ARG 35 -6.148 -15.903 3.124 274 1HB ARG 35 1HB ARG 35 -6.184 -17.294 1.090 275 2HB ARG 35 2HB ARG 35 -5.961 -15.600 0.714 276 1HG ARG 35 1HG ARG 35 -3.484 -16.015 0.445 277 2HG ARG 35 2HG ARG 35 -3.782 -17.734 0.707 278 1HD ARG 35 1HD ARG 35 -4.306 -18.048 -1.412 279 2HD ARG 35 2HD ARG 35 -5.611 -16.875 -1.328 280 HE ARG 35 HE ARG 35 -2.914 -16.500 -2.400 281 1HH1 ARG 35 2HH2 ARG 35 -5.708 -14.750 -1.245 282 2HH1 ARG 35 1HH2 ARG 35 -5.407 -13.346 -2.207 283 1HH2 ARG 35 2HH1 ARG 35 -2.433 -14.671 -3.541 284 2HH2 ARG 35 1HH1 ARG 35 -3.515 -13.332 -3.522 285 H TYR 36 H TYR 36 -2.838 -16.978 2.757 286 HA TYR 36 HA TYR 36 -3.197 -19.314 4.531 287 1HB TYR 36 1HB TYR 36 -3.687 -19.964 2.151 288 2HB TYR 36 2HB TYR 36 -2.090 -19.408 1.684 289 HD1 TYR 36 1HD TYR 36 -3.923 -21.848 3.844 290 HD2 TYR 36 2HD TYR 36 -0.187 -20.834 1.942 291 HE1 TYR 36 1HE TYR 36 -3.006 -24.083 4.464 292 HE2 TYR 36 2HE TYR 36 0.716 -23.088 2.531 293 HH TYR 36 HH TYR 36 -0.737 -25.165 4.805 294 1HN NH2 37 1HN NH2 37 -1.725 -18.444 6.132 295 2HN NH2 37 2HN NH2 37 -0.066 -18.066 5.669 Start of MODEL 13 1 1H ALA 1 1H ALA 1 -36.198 12.573 6.085 2 2H ALA 1 2H ALA 1 -35.778 11.549 4.866 3 3H ALA 1 3H ALA 1 -35.185 11.308 6.376 4 HA ALA 1 HA ALA 1 -34.600 13.675 4.734 5 1HB ALA 1 1HB ALA 1 -34.276 14.412 6.905 6 2HB ALA 1 2HB ALA 1 -33.759 12.816 7.501 7 3HB ALA 1 3HB ALA 1 -32.662 13.792 6.501 8 HA PRO 2 HA PRO 2 -32.195 10.320 2.809 9 1HB PRO 2 1HB PRO 2 -32.175 11.443 0.269 10 2HB PRO 2 2HB PRO 2 -33.437 10.357 0.896 11 1HG PRO 2 1HG PRO 2 -33.549 13.312 0.496 12 2HG PRO 2 2HG PRO 2 -34.873 12.114 0.502 13 1HD PRO 2 1HD PRO 2 -34.103 13.859 2.616 14 2HD PRO 2 2HD PRO 2 -35.280 12.510 2.715 15 H LEU 3 H LEU 3 -30.033 10.376 1.895 16 HA LEU 3 HA LEU 3 -28.241 12.183 3.106 17 1HB LEU 3 1HB LEU 3 -27.739 9.861 2.212 18 2HB LEU 3 2HB LEU 3 -27.830 10.530 0.588 19 HG LEU 3 HG LEU 3 -25.967 12.234 1.623 20 1HD1 LEU 3 1HD1 LEU 3 -24.448 11.110 3.112 21 2HD1 LEU 3 2HD1 LEU 3 -26.046 11.121 3.866 22 3HD1 LEU 3 3HD1 LEU 3 -25.435 9.635 3.104 23 1HD2 LEU 3 1HD2 LEU 3 -25.657 10.935 -0.392 24 2HD2 LEU 3 2HD2 LEU 3 -24.239 10.785 0.648 25 3HD2 LEU 3 3HD2 LEU 3 -25.411 9.447 0.557 26 H GLU 4 H GLU 4 -27.287 14.109 2.482 27 HA GLU 4 HA GLU 4 -28.389 15.402 0.065 28 1HB GLU 4 1HB GLU 4 -27.540 16.389 2.765 29 2HB GLU 4 2HB GLU 4 -27.120 17.422 1.416 30 1HG GLU 4 1HG GLU 4 -29.708 16.853 0.728 31 2HG GLU 4 2HG GLU 4 -29.825 16.668 2.472 32 HA PRO 5 HA PRO 5 -24.601 15.488 -2.091 33 1HB PRO 5 1HB PRO 5 -24.664 17.895 -3.431 34 2HB PRO 5 2HB PRO 5 -25.682 16.486 -3.835 35 1HG PRO 5 1HG PRO 5 -26.435 18.992 -2.361 36 2HG PRO 5 2HG PRO 5 -27.426 17.978 -3.455 37 1HD PRO 5 1HD PRO 5 -27.471 17.946 -0.659 38 2HD PRO 5 2HD PRO 5 -28.119 16.656 -1.711 39 H VAL 6 H VAL 6 -22.740 15.558 -1.044 40 HA VAL 6 HA VAL 6 -21.756 18.104 0.184 41 HB VAL 6 HB VAL 6 -21.320 15.253 1.167 42 1HG1 VAL 6 1HG1 VAL 6 -19.364 16.731 1.641 43 2HG1 VAL 6 2HG1 VAL 6 -20.454 17.902 2.421 44 3HG1 VAL 6 3HG1 VAL 6 -20.222 16.281 3.109 45 1HG2 VAL 6 1HG2 VAL 6 -22.881 17.517 2.496 46 2HG2 VAL 6 2HG2 VAL 6 -23.626 16.130 1.684 47 3HG2 VAL 6 3HG2 VAL 6 -22.644 15.867 3.121 48 H TYR 7 H TYR 7 -19.584 18.570 -0.155 49 HA TYR 7 HA TYR 7 -18.019 16.800 -1.940 50 1HB TYR 7 1HB TYR 7 -19.265 19.339 -2.682 51 2HB TYR 7 2HB TYR 7 -17.533 19.506 -2.729 52 HD1 TYR 7 1HD TYR 7 -16.408 18.905 -4.709 53 HD2 TYR 7 2HD TYR 7 -20.237 17.122 -3.839 54 HE1 TYR 7 1HE TYR 7 -16.364 17.766 -6.895 55 HE2 TYR 7 2HE TYR 7 -20.208 16.003 -6.067 56 HH TYR 7 HH TYR 7 -17.491 16.436 -8.328 57 HA PRO 8 HA PRO 8 -14.748 18.208 0.783 58 1HB PRO 8 1HB PRO 8 -12.514 17.831 -0.792 59 2HB PRO 8 2HB PRO 8 -13.402 16.527 0.033 60 1HG PRO 8 1HG PRO 8 -13.446 17.286 -2.865 61 2HG PRO 8 2HG PRO 8 -13.665 15.683 -2.106 62 1HD PRO 8 1HD PRO 8 -15.703 17.391 -3.050 63 2HD PRO 8 2HD PRO 8 -15.933 15.982 -1.987 64 H GLY 9 H GLY 9 -15.546 19.813 -2.095 65 1HA GLY 9 1HA GLY 9 -15.310 21.969 -2.873 66 2HA GLY 9 2HA GLY 9 -15.100 22.402 -1.174 67 H ASP 10 H ASP 10 -13.110 20.638 -3.533 68 HA ASP 10 HA ASP 10 -10.990 20.696 -4.206 69 1HB ASP 10 1HB ASP 10 -10.803 23.635 -3.585 70 2HB ASP 10 2HB ASP 10 -9.995 22.706 -4.841 71 H ASN 11 H ASN 11 -10.152 19.308 -2.623 72 HA ASN 11 HA ASN 11 -8.396 20.559 -0.624 73 1HB ASN 11 1HB ASN 11 -10.881 20.033 0.188 74 2HB ASN 11 2HB ASN 11 -10.244 18.409 0.411 75 1HD2 ASN 11 1HD2 ASN 11 -11.147 20.571 2.321 76 2HD2 ASN 11 2HD2 ASN 11 -9.719 20.824 3.345 77 H ALA 12 H ALA 12 -6.574 19.753 -1.576 78 HA ALA 12 HA ALA 12 -5.999 16.905 -1.208 79 1HB ALA 12 1HB ALA 12 -6.105 18.282 -3.916 80 2HB ALA 12 2HB ALA 12 -4.992 16.935 -3.632 81 3HB ALA 12 3HB ALA 12 -6.736 16.690 -3.437 82 H THR 13 H THR 13 -3.599 16.488 -1.517 83 HA THR 13 HA THR 13 -1.825 18.766 -1.572 84 HB THR 13 HB THR 13 -2.967 18.387 0.852 85 HG1 THR 13 1HG THR 13 -1.470 19.696 1.592 86 1HG2 THR 13 1HG2 THR 13 -1.850 16.221 1.279 87 2HG2 THR 13 2HG2 THR 13 -0.280 17.034 1.172 88 3HG2 THR 13 3HG2 THR 13 -1.413 17.467 2.450 89 HA PRO 14 HA PRO 14 0.930 15.627 -2.932 90 1HB PRO 14 1HB PRO 14 3.427 16.482 -2.108 91 2HB PRO 14 2HB PRO 14 2.501 17.139 -3.481 92 1HG PRO 14 1HG PRO 14 2.950 18.331 -0.791 93 2HG PRO 14 2HG PRO 14 2.575 19.139 -2.340 94 1HD PRO 14 1HD PRO 14 0.824 18.540 -0.195 95 2HD PRO 14 2HD PRO 14 0.311 19.167 -1.774 96 H GLU 15 H GLU 15 1.559 16.444 0.480 97 HA GLU 15 HA GLU 15 2.824 13.995 1.208 98 1HB GLU 15 1HB GLU 15 2.417 16.431 2.484 99 2HB GLU 15 2HB GLU 15 1.288 15.398 3.359 100 1HG GLU 15 1HG GLU 15 3.229 13.728 3.610 101 2HG GLU 15 2HG GLU 15 4.282 14.969 2.930 102 H GLN 16 H GLN 16 -0.482 14.755 0.736 103 HA GLN 16 HA GLN 16 -1.449 12.243 1.971 104 1HB GLN 16 1HB GLN 16 -2.707 14.397 2.219 105 2HB GLN 16 2HB GLN 16 -3.003 14.398 0.474 106 1HG GLN 16 1HG GLN 16 -4.937 13.599 1.775 107 2HG GLN 16 2HG GLN 16 -4.337 12.362 0.673 108 1HE2 GLN 16 1HE2 GLN 16 -4.755 10.399 1.740 109 2HE2 GLN 16 2HE2 GLN 16 -4.275 10.162 3.431 110 H MET 17 H MET 17 -0.473 13.461 -1.160 111 HA MET 17 HA MET 17 -1.944 11.574 -2.794 112 1HB MET 17 1HB MET 17 -0.064 13.793 -3.144 113 2HB MET 17 2HB MET 17 0.363 12.468 -4.187 114 1HG MET 17 1HG MET 17 -2.529 13.364 -4.075 115 2HG MET 17 2HG MET 17 -1.337 14.371 -4.889 116 1HE MET 17 1HE MET 17 -2.604 10.151 -6.320 117 2HE MET 17 2HE MET 17 -1.990 10.436 -4.687 118 H ALA 18 H ALA 18 1.424 11.770 -1.548 119 HA ALA 18 HA ALA 18 2.287 9.247 -2.558 120 1HB ALA 18 1HB ALA 18 3.841 10.907 -1.658 121 2HB ALA 18 2HB ALA 18 3.104 10.770 -0.042 122 3HB ALA 18 3HB ALA 18 3.995 9.398 -0.742 123 H ARG 19 H ARG 19 0.224 10.027 0.123 124 HA ARG 19 HA ARG 19 0.292 7.358 1.297 125 1HB ARG 19 1HB ARG 19 -0.725 9.943 2.095 126 2HB ARG 19 2HB ARG 19 -2.065 8.810 2.136 127 1HG ARG 19 1HG ARG 19 0.661 8.323 3.408 128 2HG ARG 19 2HG ARG 19 -0.718 8.970 4.286 129 1HD ARG 19 1HD ARG 19 -1.061 6.339 2.827 130 2HD ARG 19 2HD ARG 19 -0.094 6.361 4.299 131 HE ARG 19 HE ARG 19 -2.312 7.661 5.133 132 1HH1 ARG 19 2HH2 ARG 19 -2.063 4.556 3.472 133 2HH1 ARG 19 1HH2 ARG 19 -3.561 3.980 4.204 134 1HH2 ARG 19 2HH1 ARG 19 -4.120 6.695 6.142 135 2HH2 ARG 19 1HH1 ARG 19 -4.650 5.126 5.535 136 H TYR 20 H TYR 20 -2.111 9.131 -0.731 137 HA TYR 20 HA TYR 20 -4.093 7.165 -0.952 138 1HB TYR 20 1HB TYR 20 -3.072 9.468 -2.559 139 2HB TYR 20 2HB TYR 20 -3.910 8.267 -3.481 140 HD1 TYR 20 1HD TYR 20 -6.269 7.494 -2.606 141 HD2 TYR 20 2HD TYR 20 -4.317 11.175 -1.502 142 HE1 TYR 20 1HE TYR 20 -8.475 8.468 -1.970 143 HE2 TYR 20 2HE TYR 20 -6.529 12.146 -0.853 144 HH TYR 20 HH TYR 20 -9.503 10.264 -0.793 145 H TYR 21 H TYR 21 -1.120 7.521 -2.910 146 HA TYR 21 HA TYR 21 -1.587 5.144 -4.462 147 1HB TYR 21 1HB TYR 21 -0.185 7.253 -4.969 148 2HB TYR 21 2HB TYR 21 1.079 6.511 -3.998 149 HD1 TYR 21 1HD TYR 21 -1.292 5.701 -6.821 150 HD2 TYR 21 2HD TYR 21 2.657 5.176 -5.157 151 HE1 TYR 21 1HE TYR 21 -0.578 4.502 -8.891 152 HE2 TYR 21 2HE TYR 21 3.372 3.995 -7.218 153 HH TYR 21 HH TYR 21 2.791 3.439 -9.349 154 H SER 22 H SER 22 0.431 5.753 -1.549 155 HA SER 22 HA SER 22 1.583 3.123 -1.358 156 1HB SER 22 1HB SER 22 1.174 5.435 0.501 157 2HB SER 22 2HB SER 22 1.410 3.854 1.246 158 HG SER 22 HG SER 22 3.109 5.073 -0.668 159 H ALA 23 H ALA 23 -1.495 4.457 -0.094 160 HA ALA 23 HA ALA 23 -2.330 2.071 1.233 161 1HB ALA 23 1HB ALA 23 -3.370 4.621 1.039 162 2HB ALA 23 2HB ALA 23 -4.459 3.726 -0.031 163 3HB ALA 23 3HB ALA 23 -4.250 3.213 1.651 164 H LEU 24 H LEU 24 -2.696 3.170 -2.177 165 HA LEU 24 HA LEU 24 -4.240 0.948 -3.046 166 1HB LEU 24 1HB LEU 24 -2.972 3.194 -4.265 167 2HB LEU 24 2HB LEU 24 -2.299 1.790 -5.075 168 HG LEU 24 HG LEU 24 -5.246 2.467 -4.796 169 1HD1 LEU 24 1HD1 LEU 24 -3.258 3.402 -6.642 170 2HD1 LEU 24 2HD1 LEU 24 -4.281 2.271 -7.533 171 3HD1 LEU 24 3HD1 LEU 24 -5.015 3.644 -6.690 172 1HD2 LEU 24 1HD2 LEU 24 -4.980 0.015 -4.880 173 2HD2 LEU 24 2HD2 LEU 24 -5.668 0.621 -6.381 174 3HD2 LEU 24 3HD2 LEU 24 -3.950 0.167 -6.319 175 H ARG 25 H ARG 25 -0.665 1.358 -2.991 176 HA ARG 25 HA ARG 25 -0.064 -1.252 -3.924 177 1HB ARG 25 1HB ARG 25 1.532 0.823 -3.277 178 2HB ARG 25 2HB ARG 25 1.684 -0.049 -1.757 179 1HG ARG 25 1HG ARG 25 3.493 -0.681 -3.222 180 2HG ARG 25 2HG ARG 25 2.443 -2.089 -3.033 181 1HD ARG 25 1HD ARG 25 1.616 -1.952 -5.211 182 2HD ARG 25 2HD ARG 25 1.910 -0.205 -5.329 183 HE ARG 25 HE ARG 25 4.436 -1.372 -5.139 184 1HH1 ARG 25 2HH2 ARG 25 1.795 -1.432 -7.410 185 2HH1 ARG 25 1HH2 ARG 25 2.827 -1.708 -8.800 186 1HH2 ARG 25 2HH1 ARG 25 5.742 -1.677 -6.950 187 2HH2 ARG 25 1HH1 ARG 25 5.031 -1.851 -8.525 188 H ARG 26 H ARG 26 -0.435 -0.209 -0.525 189 HA ARG 26 HA ARG 26 -0.118 -2.825 0.556 190 1HB ARG 26 1HB ARG 26 -0.201 -0.442 1.707 191 2HB ARG 26 2HB ARG 26 -1.911 -0.768 1.884 192 1HG ARG 26 1HG ARG 26 -1.513 -2.138 3.647 193 2HG ARG 26 2HG ARG 26 -0.466 -3.158 2.667 194 1HD ARG 26 1HD ARG 26 1.224 -1.073 3.143 195 2HD ARG 26 2HD ARG 26 0.211 -1.002 4.603 196 HE ARG 26 HE ARG 26 0.957 -3.693 4.230 197 1HH1 ARG 26 2HH2 ARG 26 2.559 -0.683 4.906 198 2HH1 ARG 26 1HH2 ARG 26 3.941 -1.416 5.679 199 1HH2 ARG 26 2HH1 ARG 26 2.799 -4.654 5.170 200 2HH2 ARG 26 1HH1 ARG 26 4.049 -3.648 5.836 201 H TYR 27 H TYR 27 -3.143 -1.116 -0.324 202 HA TYR 27 HA TYR 27 -5.017 -3.104 0.393 203 1HB TYR 27 1HB TYR 27 -5.541 -0.771 -0.138 204 2HB TYR 27 2HB TYR 27 -5.004 -0.991 -1.796 205 HD1 TYR 27 1HD TYR 27 -7.514 -2.299 0.673 206 HD2 TYR 27 2HD TYR 27 -6.583 -1.492 -3.462 207 HE1 TYR 27 1HE TYR 27 -9.857 -2.832 0.043 208 HE2 TYR 27 2HE TYR 27 -8.938 -2.007 -4.092 209 HH TYR 27 HH TYR 27 -11.381 -2.929 -1.665 210 H ILE 28 H ILE 28 -3.210 -2.650 -2.686 211 HA ILE 28 HA ILE 28 -4.403 -4.922 -4.004 212 HB ILE 28 HB ILE 28 -1.919 -3.264 -4.505 213 2HG1 ILE 28 2HG1 ILE 28 -3.171 -2.069 -6.061 214 1HG2 ILE 28 1HG2 ILE 28 -1.315 -5.278 -5.558 215 2HG2 ILE 28 2HG2 ILE 28 -2.972 -5.606 -6.109 216 3HG2 ILE 28 3HG2 ILE 28 -2.018 -4.302 -6.855 217 1HD1 ILE 28 1HD1 ILE 28 -5.606 -2.684 -6.605 218 2HD1 ILE 28 2HD1 ILE 28 -4.342 -3.583 -7.453 219 3HD1 ILE 28 3HD1 ILE 28 -5.201 -4.329 -6.084 220 H ASN 29 H ASN 29 -1.309 -4.497 -2.204 221 HA ASN 29 HA ASN 29 -0.471 -7.215 -2.420 222 1HB ASN 29 1HB ASN 29 0.530 -4.860 -1.192 223 2HB ASN 29 2HB ASN 29 0.269 -5.959 0.140 224 1HD2 ASN 29 1HD2 ASN 29 1.095 -8.387 -0.512 225 2HD2 ASN 29 2HD2 ASN 29 2.744 -8.288 -1.169 226 H MET 30 H MET 30 -2.813 -5.693 -0.258 227 HA MET 30 HA MET 30 -3.160 -8.087 1.361 228 1HB MET 30 1HB MET 30 -4.140 -5.292 1.512 229 2HB MET 30 2HB MET 30 -5.188 -6.521 2.179 230 1HG MET 30 1HG MET 30 -3.978 -6.743 3.998 231 2HG MET 30 2HG MET 30 -2.555 -7.178 3.090 232 1HE MET 30 1HE MET 30 -3.611 -2.904 4.451 233 2HE MET 30 2HE MET 30 -4.098 -3.417 2.821 234 H LEU 31 H LEU 31 -4.848 -6.663 -1.428 235 HA LEU 31 HA LEU 31 -7.232 -8.154 -1.276 236 1HB LEU 31 1HB LEU 31 -7.326 -6.419 -2.753 237 2HB LEU 31 2HB LEU 31 -5.666 -6.586 -3.280 238 HG LEU 31 HG LEU 31 -6.139 -8.326 -4.758 239 1HD1 LEU 31 1HD1 LEU 31 -7.796 -9.781 -4.477 240 2HD1 LEU 31 2HD1 LEU 31 -8.583 -8.761 -3.261 241 3HD1 LEU 31 3HD1 LEU 31 -8.980 -8.565 -4.969 242 1HD2 LEU 31 1HD2 LEU 31 -8.118 -6.961 -6.101 243 2HD2 LEU 31 2HD2 LEU 31 -7.533 -5.737 -4.967 244 3HD2 LEU 31 3HD2 LEU 31 -6.407 -6.551 -6.073 245 H THR 32 H THR 32 -4.260 -8.799 -3.023 246 HA THR 32 HA THR 32 -5.118 -11.642 -3.475 247 HB THR 32 HB THR 32 -2.963 -9.988 -4.790 248 HG1 THR 32 1HG THR 32 -5.446 -10.116 -5.169 249 1HG2 THR 32 1HG2 THR 32 -2.023 -12.189 -4.926 250 2HG2 THR 32 2HG2 THR 32 -3.620 -12.938 -5.166 251 3HG2 THR 32 3HG2 THR 32 -2.891 -11.955 -6.445 252 H ARG 33 H ARG 33 -3.727 -10.216 -0.963 253 HA ARG 33 HA ARG 33 -1.463 -11.694 -0.210 254 1HB ARG 33 1HB ARG 33 -3.356 -10.010 1.023 255 2HB ARG 33 2HB ARG 33 -3.339 -11.392 2.043 256 1HG ARG 33 1HG ARG 33 -0.739 -10.033 1.244 257 2HG ARG 33 2HG ARG 33 -1.755 -9.425 2.547 258 1HD ARG 33 1HD ARG 33 -0.606 -10.777 3.852 259 2HD ARG 33 2HD ARG 33 -1.646 -12.068 3.240 260 HE ARG 33 HE ARG 33 0.354 -12.078 1.384 261 1HH1 ARG 33 2HH2 ARG 33 0.417 -12.209 4.852 262 2HH1 ARG 33 1HH2 ARG 33 2.011 -12.879 4.960 263 1HH2 ARG 33 2HH1 ARG 33 2.333 -13.049 1.456 264 2HH2 ARG 33 1HH1 ARG 33 3.107 -13.367 2.986 265 HA PRO 34 HA PRO 34 -4.005 -15.369 1.285 266 1HB PRO 34 1HB PRO 34 -6.720 -15.573 0.949 267 2HB PRO 34 2HB PRO 34 -5.959 -14.747 2.334 268 1HG PRO 34 1HG PRO 34 -7.254 -13.544 -0.092 269 2HG PRO 34 2HG PRO 34 -7.173 -12.923 1.585 270 1HD PRO 34 1HD PRO 34 -5.533 -12.195 -0.608 271 2HD PRO 34 2HD PRO 34 -5.278 -11.758 1.098 272 H ARG 35 H ARG 35 -3.714 -14.199 -1.664 273 HA ARG 35 HA ARG 35 -3.532 -14.972 -3.765 274 1HB ARG 35 1HB ARG 35 -2.746 -17.069 -1.945 275 2HB ARG 35 2HB ARG 35 -3.458 -17.837 -3.327 276 1HG ARG 35 1HG ARG 35 -1.448 -15.628 -3.837 277 2HG ARG 35 2HG ARG 35 -0.876 -17.146 -3.141 278 1HD ARG 35 1HD ARG 35 -2.150 -18.345 -5.019 279 2HD ARG 35 2HD ARG 35 -2.283 -16.755 -5.804 280 HE ARG 35 HE ARG 35 0.415 -17.127 -5.077 281 1HH1 ARG 35 2HH2 ARG 35 -1.812 -18.616 -7.286 282 2HH1 ARG 35 1HH2 ARG 35 -0.570 -19.359 -8.264 283 1HH2 ARG 35 2HH1 ARG 35 2.012 -18.043 -6.321 284 2HH2 ARG 35 1HH1 ARG 35 1.589 -19.037 -7.681 285 H TYR 36 H TYR 36 -5.665 -14.105 -4.171 286 HA TYR 36 HA TYR 36 -7.519 -16.175 -5.148 287 1HB TYR 36 1HB TYR 36 -7.902 -14.710 -2.701 288 2HB TYR 36 2HB TYR 36 -9.026 -14.049 -3.859 289 HD1 TYR 36 1HD TYR 36 -8.872 -16.286 -1.293 290 HD2 TYR 36 2HD TYR 36 -10.079 -16.173 -5.430 291 HE1 TYR 36 1HE TYR 36 -10.392 -18.225 -0.915 292 HE2 TYR 36 2HE TYR 36 -11.559 -18.124 -5.062 293 HH TYR 36 HH TYR 36 -12.160 -19.775 -3.569 294 1HN NH2 37 1HN NH2 37 -8.563 -15.587 -7.107 295 2HN NH2 37 2HN NH2 37 -8.435 -13.932 -7.702 Start of MODEL 14 1 1H ALA 1 1H ALA 1 -23.929 -0.831 -10.613 2 2H ALA 1 2H ALA 1 -23.432 -2.351 -10.239 3 3H ALA 1 3H ALA 1 -22.482 -1.062 -9.865 4 HA ALA 1 HA ALA 1 -22.045 -2.528 -11.946 5 1HB ALA 1 1HB ALA 1 -23.565 -2.344 -13.546 6 2HB ALA 1 2HB ALA 1 -24.452 -1.071 -12.678 7 3HB ALA 1 3HB ALA 1 -23.108 -0.652 -13.761 8 HA PRO 2 HA PRO 2 -19.722 1.418 -12.916 9 1HB PRO 2 1HB PRO 2 -20.295 3.822 -11.645 10 2HB PRO 2 2HB PRO 2 -20.898 3.321 -13.247 11 1HG PRO 2 1HG PRO 2 -22.343 3.378 -10.644 12 2HG PRO 2 2HG PRO 2 -22.989 3.536 -12.302 13 1HD PRO 2 1HD PRO 2 -23.067 1.242 -10.668 14 2HD PRO 2 2HD PRO 2 -23.384 1.288 -12.426 15 H LEU 3 H LEU 3 -20.818 1.207 -9.592 16 HA LEU 3 HA LEU 3 -19.863 1.000 -7.568 17 1HB LEU 3 1HB LEU 3 -17.590 0.028 -9.278 18 2HB LEU 3 2HB LEU 3 -17.281 0.332 -7.582 19 HG LEU 3 HG LEU 3 -19.638 -1.374 -8.420 20 1HD1 LEU 3 1HD1 LEU 3 -17.256 -2.162 -9.328 21 2HD1 LEU 3 2HD1 LEU 3 -17.038 -2.705 -7.662 22 3HD1 LEU 3 3HD1 LEU 3 -18.402 -3.305 -8.624 23 1HD2 LEU 3 1HD2 LEU 3 -19.390 -0.529 -6.025 24 2HD2 LEU 3 2HD2 LEU 3 -19.421 -2.294 -6.175 25 3HD2 LEU 3 3HD2 LEU 3 -17.880 -1.443 -5.922 26 H GLU 4 H GLU 4 -19.532 2.631 -6.166 27 HA GLU 4 HA GLU 4 -19.419 4.832 -5.700 28 1HB GLU 4 1HB GLU 4 -16.837 3.436 -5.733 29 2HB GLU 4 2HB GLU 4 -16.649 5.179 -5.785 30 1HG GLU 4 1HG GLU 4 -16.674 4.540 -3.513 31 2HG GLU 4 2HG GLU 4 -18.171 5.411 -3.828 32 HA PRO 5 HA PRO 5 -19.186 6.458 -10.021 33 1HB PRO 5 1HB PRO 5 -21.753 7.432 -10.263 34 2HB PRO 5 2HB PRO 5 -21.269 5.751 -10.596 35 1HG PRO 5 1HG PRO 5 -22.636 6.867 -8.152 36 2HG PRO 5 2HG PRO 5 -22.875 5.288 -8.959 37 1HD PRO 5 1HD PRO 5 -21.328 5.727 -6.667 38 2HD PRO 5 2HD PRO 5 -21.172 4.322 -7.757 39 H VAL 6 H VAL 6 -17.685 7.787 -8.884 40 HA VAL 6 HA VAL 6 -18.583 10.615 -8.582 41 HB VAL 6 HB VAL 6 -16.624 9.080 -6.812 42 1HG1 VAL 6 1HG1 VAL 6 -16.516 11.196 -5.472 43 2HG1 VAL 6 2HG1 VAL 6 -15.746 11.331 -7.040 44 3HG1 VAL 6 3HG1 VAL 6 -17.370 12.042 -6.780 45 1HG2 VAL 6 1HG2 VAL 6 -18.303 9.843 -5.011 46 2HG2 VAL 6 2HG2 VAL 6 -19.405 10.248 -6.345 47 3HG2 VAL 6 3HG2 VAL 6 -18.853 8.573 -6.109 48 H TYR 7 H TYR 7 -16.976 12.185 -9.052 49 HA TYR 7 HA TYR 7 -14.844 11.311 -10.919 50 1HB TYR 7 1HB TYR 7 -15.410 13.370 -12.232 51 2HB TYR 7 2HB TYR 7 -16.661 12.142 -12.239 52 HD1 TYR 7 1HD TYR 7 -18.777 12.457 -10.985 53 HD2 TYR 7 2HD TYR 7 -15.788 15.564 -11.177 54 HE1 TYR 7 1HE TYR 7 -20.416 14.104 -10.080 55 HE2 TYR 7 2HE TYR 7 -17.425 17.199 -10.299 56 HH TYR 7 HH TYR 7 -19.523 17.433 -9.299 57 HA PRO 8 HA PRO 8 -12.313 13.992 -8.395 58 1HB PRO 8 1HB PRO 8 -10.287 14.640 -10.160 59 2HB PRO 8 2HB PRO 8 -10.443 13.072 -9.322 60 1HG PRO 8 1HG PRO 8 -11.063 13.745 -12.174 61 2HG PRO 8 2HG PRO 8 -10.508 12.199 -11.464 62 1HD PRO 8 1HD PRO 8 -13.158 12.885 -12.181 63 2HD PRO 8 2HD PRO 8 -12.664 11.490 -11.178 64 H GLY 9 H GLY 9 -12.550 16.083 -7.849 65 1HA GLY 9 1HA GLY 9 -13.063 18.186 -9.925 66 2HA GLY 9 2HA GLY 9 -14.166 17.949 -8.562 67 H ASP 10 H ASP 10 -10.641 18.079 -8.925 68 HA ASP 10 HA ASP 10 -8.945 19.082 -7.812 69 1HB ASP 10 1HB ASP 10 -10.055 21.005 -8.968 70 2HB ASP 10 2HB ASP 10 -10.803 21.444 -7.429 71 H ASN 11 H ASN 11 -8.788 17.614 -6.168 72 HA ASN 11 HA ASN 11 -8.976 18.663 -3.508 73 1HB ASN 11 1HB ASN 11 -11.359 17.902 -3.867 74 2HB ASN 11 2HB ASN 11 -10.764 16.265 -4.140 75 1HD2 ASN 11 1HD2 ASN 11 -11.201 18.855 -1.722 76 2HD2 ASN 11 2HD2 ASN 11 -10.976 17.721 -0.374 77 H ALA 12 H ALA 12 -6.684 18.234 -3.661 78 HA ALA 12 HA ALA 12 -6.005 15.671 -2.588 79 1HB ALA 12 1HB ALA 12 -6.019 15.078 -5.031 80 2HB ALA 12 2HB ALA 12 -4.803 16.344 -5.315 81 3HB ALA 12 3HB ALA 12 -4.427 14.939 -4.287 82 H THR 13 H THR 13 -3.605 15.590 -2.089 83 HA THR 13 HA THR 13 -2.273 18.206 -1.967 84 HB THR 13 HB THR 13 -2.111 18.373 0.355 85 HG1 THR 13 1HG THR 13 -3.311 15.949 0.901 86 1HG2 THR 13 1HG2 THR 13 -4.467 18.865 -0.252 87 2HG2 THR 13 2HG2 THR 13 -4.904 17.180 0.110 88 3HG2 THR 13 3HG2 THR 13 -4.301 18.237 1.398 89 HA PRO 14 HA PRO 14 1.249 15.514 -2.338 90 1HB PRO 14 1HB PRO 14 3.276 16.918 -1.075 91 2HB PRO 14 2HB PRO 14 2.626 17.280 -2.696 92 1HG PRO 14 1HG PRO 14 2.113 18.705 -0.113 93 2HG PRO 14 2HG PRO 14 2.120 19.346 -1.784 94 1HD PRO 14 1HD PRO 14 -0.125 18.662 -0.237 95 2HD PRO 14 2HD PRO 14 -0.132 18.971 -1.995 96 H GLU 15 H GLU 15 -0.190 16.064 0.702 97 HA GLU 15 HA GLU 15 1.501 13.979 1.990 98 1HB GLU 15 1HB GLU 15 1.025 16.362 3.006 99 2HB GLU 15 2HB GLU 15 -0.584 15.725 3.370 100 1HG GLU 15 1HG GLU 15 0.439 13.938 4.748 101 2HG GLU 15 2HG GLU 15 2.051 14.464 4.251 102 H GLN 16 H GLN 16 -1.551 14.495 0.564 103 HA GLN 16 HA GLN 16 -2.728 12.056 1.808 104 1HB GLN 16 1HB GLN 16 -3.957 14.346 1.499 105 2HB GLN 16 2HB GLN 16 -4.099 13.870 -0.185 106 1HG GLN 16 1HG GLN 16 -6.059 12.963 0.547 107 2HG GLN 16 2HG GLN 16 -5.035 11.590 0.952 108 1HE2 GLN 16 1HE2 GLN 16 -7.014 11.218 2.433 109 2HE2 GLN 16 2HE2 GLN 16 -6.876 12.015 4.019 110 H MET 17 H MET 17 -1.505 13.280 -1.359 111 HA MET 17 HA MET 17 -2.366 11.048 -2.946 112 1HB MET 17 1HB MET 17 -0.551 13.452 -3.211 113 2HB MET 17 2HB MET 17 -0.338 12.143 -4.328 114 1HG MET 17 1HG MET 17 -3.168 12.991 -3.894 115 2HG MET 17 2HG MET 17 -2.124 14.145 -4.726 116 1HE MET 17 1HE MET 17 -4.811 11.809 -5.757 117 2HE MET 17 2HE MET 17 -4.460 13.498 -6.198 118 H ALA 18 H ALA 18 0.688 11.900 -1.188 119 HA ALA 18 HA ALA 18 2.088 9.562 -2.093 120 1HB ALA 18 1HB ALA 18 3.705 10.817 -1.162 121 2HB ALA 18 2HB ALA 18 2.559 11.806 -0.259 122 3HB ALA 18 3HB ALA 18 3.132 10.278 0.424 123 H ARG 19 H ARG 19 -0.278 10.126 0.398 124 HA ARG 19 HA ARG 19 0.143 7.456 1.573 125 1HB ARG 19 1HB ARG 19 -1.159 9.906 2.425 126 2HB ARG 19 2HB ARG 19 -2.345 8.626 2.461 127 1HG ARG 19 1HG ARG 19 0.376 8.645 3.817 128 2HG ARG 19 2HG ARG 19 -1.173 8.819 4.618 129 1HD ARG 19 1HD ARG 19 -0.853 6.270 3.057 130 2HD ARG 19 2HD ARG 19 0.257 6.483 4.388 131 HE ARG 19 HE ARG 19 -1.441 6.268 5.908 132 1HH1 ARG 19 2HH2 ARG 19 -2.933 6.386 2.715 133 2HH1 ARG 19 1HH2 ARG 19 -4.529 6.081 3.369 134 1HH2 ARG 19 2HH1 ARG 19 -3.458 5.866 6.660 135 2HH2 ARG 19 1HH1 ARG 19 -4.810 5.778 5.581 136 H TYR 20 H TYR 20 -1.908 8.849 -0.862 137 HA TYR 20 HA TYR 20 -3.835 6.715 -1.047 138 1HB TYR 20 1HB TYR 20 -4.231 8.932 -1.991 139 2HB TYR 20 2HB TYR 20 -2.848 8.794 -3.042 140 HD1 TYR 20 1HD TYR 20 -6.320 7.650 -2.492 141 HD2 TYR 20 2HD TYR 20 -2.862 7.472 -5.078 142 HE1 TYR 20 1HE TYR 20 -7.696 6.591 -4.272 143 HE2 TYR 20 2HE TYR 20 -4.251 6.397 -6.846 144 HH TYR 20 HH TYR 20 -7.644 5.515 -6.314 145 H TYR 21 H TYR 21 -1.001 7.501 -3.061 146 HA TYR 21 HA TYR 21 -1.068 5.157 -4.665 147 1HB TYR 21 1HB TYR 21 0.218 7.188 -5.171 148 2HB TYR 21 2HB TYR 21 1.308 6.856 -3.832 149 HD1 TYR 21 1HD TYR 21 0.126 5.616 -7.155 150 HD2 TYR 21 2HD TYR 21 3.141 5.309 -4.081 151 HE1 TYR 21 1HE TYR 21 1.551 4.288 -8.692 152 HE2 TYR 21 2HE TYR 21 4.562 3.961 -5.628 153 HH TYR 21 HH TYR 21 3.929 3.668 -8.985 154 H SER 22 H SER 22 0.826 5.687 -1.667 155 HA SER 22 HA SER 22 1.934 3.040 -1.513 156 1HB SER 22 1HB SER 22 1.530 5.324 0.405 157 2HB SER 22 2HB SER 22 1.934 3.724 1.060 158 HG SER 22 HG SER 22 3.795 5.013 0.502 159 H ALA 23 H ALA 23 -1.144 4.397 -0.246 160 HA ALA 23 HA ALA 23 -1.941 1.955 1.055 161 1HB ALA 23 1HB ALA 23 -2.983 4.054 1.659 162 2HB ALA 23 2HB ALA 23 -3.624 4.266 0.007 163 3HB ALA 23 3HB ALA 23 -4.201 2.936 1.029 164 H LEU 24 H LEU 24 -2.374 3.161 -2.347 165 HA LEU 24 HA LEU 24 -4.068 1.056 -3.223 166 1HB LEU 24 1HB LEU 24 -3.877 2.941 -4.621 167 2HB LEU 24 2HB LEU 24 -2.149 3.034 -4.452 168 HG LEU 24 HG LEU 24 -1.973 0.916 -5.826 169 1HD1 LEU 24 1HD1 LEU 24 -3.893 0.498 -7.365 170 2HD1 LEU 24 2HD1 LEU 24 -4.296 0.145 -5.675 171 3HD1 LEU 24 3HD1 LEU 24 -4.871 1.646 -6.443 172 1HD2 LEU 24 1HD2 LEU 24 -2.612 3.656 -6.752 173 2HD2 LEU 24 2HD2 LEU 24 -1.225 2.603 -7.100 174 3HD2 LEU 24 3HD2 LEU 24 -2.743 2.392 -7.982 175 H ARG 25 H ARG 25 -0.486 1.282 -3.061 176 HA ARG 25 HA ARG 25 -0.023 -1.339 -4.114 177 1HB ARG 25 1HB ARG 25 1.728 0.529 -3.674 178 2HB ARG 25 2HB ARG 25 1.686 0.046 -1.980 179 1HG ARG 25 1HG ARG 25 3.563 -1.032 -2.994 180 2HG ARG 25 2HG ARG 25 2.366 -2.296 -2.684 181 1HD ARG 25 1HD ARG 25 1.756 -2.444 -4.979 182 2HD ARG 25 2HD ARG 25 2.501 -0.879 -5.369 183 HE ARG 25 HE ARG 25 4.625 -2.358 -4.499 184 1HH1 ARG 25 2HH2 ARG 25 2.277 -2.898 -7.029 185 2HH1 ARG 25 1HH2 ARG 25 3.371 -3.812 -8.032 186 1HH2 ARG 25 2HH1 ARG 25 6.030 -3.528 -5.804 187 2HH2 ARG 25 1HH1 ARG 25 5.477 -4.115 -7.338 188 H ARG 26 H ARG 26 -0.251 -0.311 -0.668 189 HA ARG 26 HA ARG 26 -0.069 -2.990 0.339 190 1HB ARG 26 1HB ARG 26 0.185 -0.838 1.678 191 2HB ARG 26 2HB ARG 26 -1.580 -0.732 1.722 192 1HG ARG 26 1HG ARG 26 -0.707 -3.448 2.451 193 2HG ARG 26 2HG ARG 26 0.164 -2.276 3.423 194 1HD ARG 26 1HD ARG 26 -1.825 -1.415 4.388 195 2HD ARG 26 2HD ARG 26 -2.837 -2.098 3.115 196 HE ARG 26 HE ARG 26 -2.977 -4.070 4.216 197 1HH1 ARG 26 2HH2 ARG 26 -0.385 -2.307 5.788 198 2HH1 ARG 26 1HH2 ARG 26 -0.244 -3.442 7.084 199 1HH2 ARG 26 2HH1 ARG 26 -2.693 -5.572 5.843 200 2HH2 ARG 26 1HH1 ARG 26 -1.475 -5.330 7.057 201 H TYR 27 H TYR 27 -2.938 -1.060 -0.523 202 HA TYR 27 HA TYR 27 -4.949 -2.893 0.204 203 1HB TYR 27 1HB TYR 27 -5.295 -0.528 -0.471 204 2HB TYR 27 2HB TYR 27 -4.855 -0.925 -2.125 205 HD1 TYR 27 1HD TYR 27 -6.369 -2.705 -3.356 206 HD2 TYR 27 2HD TYR 27 -7.524 -0.517 0.170 207 HE1 TYR 27 1HE TYR 27 -8.748 -3.187 -3.847 208 HE2 TYR 27 2HE TYR 27 -9.923 -0.970 -0.353 209 HH TYR 27 HH TYR 27 -11.219 -2.807 -1.621 210 H ILE 28 H ILE 28 -3.238 -2.629 -2.980 211 HA ILE 28 HA ILE 28 -4.559 -4.945 -4.074 212 HB ILE 28 HB ILE 28 -1.979 -3.524 -4.794 213 2HG1 ILE 28 2HG1 ILE 28 -4.227 -2.320 -5.056 214 1HG2 ILE 28 1HG2 ILE 28 -2.820 -6.160 -5.709 215 2HG2 ILE 28 2HG2 ILE 28 -3.004 -5.048 -7.035 216 3HG2 ILE 28 3HG2 ILE 28 -1.439 -5.174 -6.221 217 1HD1 ILE 28 1HD1 ILE 28 -2.465 -1.559 -6.516 218 2HD1 ILE 28 2HD1 ILE 28 -2.681 -2.933 -7.612 219 3HD1 ILE 28 3HD1 ILE 28 -3.962 -1.740 -7.470 220 H ASN 29 H ASN 29 -1.367 -4.602 -2.428 221 HA ASN 29 HA ASN 29 -0.753 -7.406 -2.530 222 1HB ASN 29 1HB ASN 29 0.744 -5.290 -2.137 223 2HB ASN 29 2HB ASN 29 0.303 -5.472 -0.438 224 1HD2 ASN 29 1HD2 ASN 29 0.575 -8.033 0.213 225 2HD2 ASN 29 2HD2 ASN 29 2.188 -8.615 -0.268 226 H MET 30 H MET 30 -3.013 -5.713 -0.551 227 HA MET 30 HA MET 30 -3.138 -7.862 1.485 228 1HB MET 30 1HB MET 30 -2.985 -5.516 2.246 229 2HB MET 30 2HB MET 30 -4.451 -5.118 1.335 230 1HG MET 30 1HG MET 30 -5.688 -6.777 2.727 231 2HG MET 30 2HG MET 30 -4.223 -7.057 3.664 232 1HE MET 30 1HE MET 30 -7.281 -6.235 4.226 233 2HE MET 30 2HE MET 30 -7.502 -4.629 4.954 234 H LEU 31 H LEU 31 -5.020 -6.492 -1.235 235 HA LEU 31 HA LEU 31 -7.528 -7.526 -0.764 236 1HB LEU 31 1HB LEU 31 -7.589 -6.201 -2.591 237 2HB LEU 31 2HB LEU 31 -5.945 -6.564 -3.052 238 HG LEU 31 HG LEU 31 -6.549 -8.528 -4.220 239 1HD1 LEU 31 1HD1 LEU 31 -8.370 -9.693 -3.432 240 2HD1 LEU 31 2HD1 LEU 31 -9.205 -8.233 -2.892 241 3HD1 LEU 31 3HD1 LEU 31 -9.255 -8.728 -4.596 242 1HD2 LEU 31 1HD2 LEU 31 -6.733 -6.308 -5.337 243 2HD2 LEU 31 2HD2 LEU 31 -7.674 -7.611 -6.073 244 3HD2 LEU 31 3HD2 LEU 31 -8.500 -6.386 -5.071 245 H THR 32 H THR 32 -4.953 -9.059 -2.593 246 HA THR 32 HA THR 32 -6.383 -11.626 -2.626 247 HB THR 32 HB THR 32 -4.865 -11.065 -4.458 248 HG1 THR 32 1HG THR 32 -5.382 -13.218 -3.794 249 1HG2 THR 32 1HG2 THR 32 -2.905 -10.057 -3.784 250 2HG2 THR 32 2HG2 THR 32 -2.717 -11.062 -2.333 251 3HG2 THR 32 3HG2 THR 32 -2.346 -11.732 -3.922 252 H ARG 33 H ARG 33 -4.298 -10.066 -0.498 253 HA ARG 33 HA ARG 33 -3.215 -10.431 1.424 254 1HB ARG 33 1HB ARG 33 -5.416 -11.133 2.202 255 2HB ARG 33 2HB ARG 33 -5.165 -12.755 1.595 256 1HG ARG 33 1HG ARG 33 -4.837 -13.083 3.795 257 2HG ARG 33 2HG ARG 33 -3.186 -12.897 3.262 258 1HD ARG 33 1HD ARG 33 -3.442 -10.391 3.940 259 2HD ARG 33 2HD ARG 33 -4.924 -10.883 4.739 260 HE ARG 33 HE ARG 33 -2.233 -11.287 5.687 261 1HH1 ARG 33 2HH2 ARG 33 -5.347 -12.854 5.795 262 2HH1 ARG 33 1HH2 ARG 33 -4.915 -13.875 7.139 263 1HH2 ARG 33 2HH1 ARG 33 -1.703 -12.590 7.468 264 2HH2 ARG 33 1HH1 ARG 33 -2.898 -13.660 8.097 265 HA PRO 34 HA PRO 34 -0.072 -13.543 0.395 266 1HB PRO 34 1HB PRO 34 1.690 -13.198 2.452 267 2HB PRO 34 2HB PRO 34 1.522 -12.061 1.091 268 1HG PRO 34 1HG PRO 34 0.452 -11.799 3.884 269 2HG PRO 34 2HG PRO 34 1.116 -10.535 2.808 270 1HD PRO 34 1HD PRO 34 -1.595 -11.104 3.222 271 2HD PRO 34 2HD PRO 34 -0.949 -10.166 1.846 272 H ARG 35 H ARG 35 -2.288 -14.680 1.042 273 HA ARG 35 HA ARG 35 -2.190 -16.361 3.450 274 1HB ARG 35 1HB ARG 35 -4.321 -15.726 2.377 275 2HB ARG 35 2HB ARG 35 -3.866 -16.579 0.901 276 1HG ARG 35 1HG ARG 35 -4.130 -18.681 1.846 277 2HG ARG 35 2HG ARG 35 -3.850 -18.123 3.500 278 1HD ARG 35 1HD ARG 35 -6.007 -17.202 3.725 279 2HD ARG 35 2HD ARG 35 -6.350 -17.298 1.995 280 HE ARG 35 HE ARG 35 -6.657 -19.401 3.969 281 1HH1 ARG 35 2HH2 ARG 35 -6.096 -18.900 0.565 282 2HH1 ARG 35 1HH2 ARG 35 -6.569 -20.521 0.109 283 1HH2 ARG 35 2HH1 ARG 35 -7.275 -21.467 3.369 284 2HH2 ARG 35 1HH1 ARG 35 -7.238 -21.948 1.690 285 H TYR 36 H TYR 36 -0.504 -16.369 0.542 286 HA TYR 36 HA TYR 36 -0.063 -19.250 0.329 287 1HB TYR 36 1HB TYR 36 -0.164 -17.402 -1.544 288 2HB TYR 36 2HB TYR 36 1.497 -17.066 -1.083 289 HD1 TYR 36 1HD TYR 36 3.251 -18.448 -2.014 290 HD2 TYR 36 2HD TYR 36 -0.851 -19.780 -2.133 291 HE1 TYR 36 1HE TYR 36 3.902 -20.300 -3.534 292 HE2 TYR 36 2HE TYR 36 -0.193 -21.652 -3.646 293 HH TYR 36 HH TYR 36 3.080 -21.940 -4.954 294 1HN NH2 37 1HN NH2 37 1.970 -20.362 0.849 295 2HN NH2 37 2HN NH2 37 3.117 -19.537 1.901 Start of MODEL 15 1 1H ALA 1 1H ALA 1 -12.167 6.605 -21.333 2 2H ALA 1 2H ALA 1 -13.549 5.709 -21.481 3 3H ALA 1 3H ALA 1 -13.617 7.195 -20.776 4 HA ALA 1 HA ALA 1 -12.728 4.691 -19.654 5 1HB ALA 1 1HB ALA 1 -10.664 5.866 -19.535 6 2HB ALA 1 2HB ALA 1 -11.450 7.390 -19.065 7 3HB ALA 1 3HB ALA 1 -11.388 6.020 -17.937 8 HA PRO 2 HA PRO 2 -16.240 5.938 -17.155 9 1HB PRO 2 1HB PRO 2 -15.902 4.473 -14.844 10 2HB PRO 2 2HB PRO 2 -16.387 3.772 -16.415 11 1HG PRO 2 1HG PRO 2 -13.705 3.699 -15.058 12 2HG PRO 2 2HG PRO 2 -14.471 2.485 -16.125 13 1HD PRO 2 1HD PRO 2 -12.504 4.367 -16.874 14 2HD PRO 2 2HD PRO 2 -13.543 3.445 -17.998 15 H LEU 3 H LEU 3 -13.147 6.074 -15.404 16 HA LEU 3 HA LEU 3 -14.114 8.441 -13.884 17 1HB LEU 3 1HB LEU 3 -13.297 6.143 -12.700 18 2HB LEU 3 2HB LEU 3 -11.724 6.860 -12.959 19 HG LEU 3 HG LEU 3 -12.971 9.038 -11.958 20 1HD1 LEU 3 1HD1 LEU 3 -15.141 7.660 -11.816 21 2HD1 LEU 3 2HD1 LEU 3 -14.386 6.772 -10.487 22 3HD1 LEU 3 3HD1 LEU 3 -14.665 8.520 -10.337 23 1HD2 LEU 3 1HD2 LEU 3 -10.968 7.604 -10.986 24 2HD2 LEU 3 2HD2 LEU 3 -11.853 8.764 -9.984 25 3HD2 LEU 3 3HD2 LEU 3 -12.200 7.030 -9.853 26 H GLU 4 H GLU 4 -13.580 10.009 -15.403 27 HA GLU 4 HA GLU 4 -10.671 10.302 -15.953 28 1HB GLU 4 1HB GLU 4 -11.209 11.371 -18.051 29 2HB GLU 4 2HB GLU 4 -11.886 9.763 -17.981 30 1HG GLU 4 1HG GLU 4 -13.771 11.921 -17.111 31 2HG GLU 4 2HG GLU 4 -13.218 12.056 -18.770 32 HA PRO 5 HA PRO 5 -10.952 14.309 -14.058 33 1HB PRO 5 1HB PRO 5 -8.818 15.631 -15.206 34 2HB PRO 5 2HB PRO 5 -8.678 14.379 -13.933 35 1HG PRO 5 1HG PRO 5 -8.146 14.143 -16.877 36 2HG PRO 5 2HG PRO 5 -7.395 13.265 -15.507 37 1HD PRO 5 1HD PRO 5 -9.436 12.315 -17.213 38 2HD PRO 5 2HD PRO 5 -8.935 11.582 -15.663 39 H VAL 6 H VAL 6 -12.549 15.654 -14.514 40 HA VAL 6 HA VAL 6 -13.011 16.665 -17.226 41 HB VAL 6 HB VAL 6 -14.735 15.927 -15.344 42 1HG1 VAL 6 1HG1 VAL 6 -15.786 17.708 -14.156 43 2HG1 VAL 6 2HG1 VAL 6 -14.066 17.743 -13.730 44 3HG1 VAL 6 3HG1 VAL 6 -14.733 18.928 -14.877 45 1HG2 VAL 6 1HG2 VAL 6 -16.465 17.279 -16.501 46 2HG2 VAL 6 2HG2 VAL 6 -15.168 18.172 -17.342 47 3HG2 VAL 6 3HG2 VAL 6 -15.362 16.422 -17.599 48 H TYR 7 H TYR 7 -11.268 17.701 -14.517 49 HA TYR 7 HA TYR 7 -10.484 20.241 -15.696 50 1HB TYR 7 1HB TYR 7 -12.856 20.453 -14.479 51 2HB TYR 7 2HB TYR 7 -11.893 20.588 -13.045 52 HD1 TYR 7 1HD TYR 7 -10.776 22.685 -12.551 53 HD2 TYR 7 2HD TYR 7 -12.455 21.954 -16.458 54 HE1 TYR 7 1HE TYR 7 -10.542 25.117 -13.125 55 HE2 TYR 7 2HE TYR 7 -12.223 24.372 -17.016 56 HH TYR 7 HH TYR 7 -12.101 26.537 -15.822 57 HA PRO 8 HA PRO 8 -7.391 18.396 -12.775 58 1HB PRO 8 1HB PRO 8 -5.166 18.590 -14.395 59 2HB PRO 8 2HB PRO 8 -6.302 17.212 -14.378 60 1HG PRO 8 1HG PRO 8 -6.071 19.432 -16.377 61 2HG PRO 8 2HG PRO 8 -6.595 17.736 -16.610 62 1HD PRO 8 1HD PRO 8 -8.269 20.006 -16.364 63 2HD PRO 8 2HD PRO 8 -8.793 18.299 -16.239 64 H GLY 9 H GLY 9 -7.373 19.987 -11.282 65 1HA GLY 9 1HA GLY 9 -5.383 22.162 -11.541 66 2HA GLY 9 2HA GLY 9 -7.071 22.663 -11.382 67 H ASP 10 H ASP 10 -4.543 20.712 -9.844 68 HA ASP 10 HA ASP 10 -4.150 19.946 -7.765 69 1HB ASP 10 1HB ASP 10 -5.037 22.737 -7.035 70 2HB ASP 10 2HB ASP 10 -4.105 21.656 -6.016 71 H ASN 11 H ASN 11 -5.760 18.311 -7.806 72 HA ASN 11 HA ASN 11 -8.362 18.704 -6.564 73 1HB ASN 11 1HB ASN 11 -6.856 16.328 -7.709 74 2HB ASN 11 2HB ASN 11 -8.300 16.084 -6.719 75 1HD2 ASN 11 1HD2 ASN 11 -9.666 15.260 -8.295 76 2HD2 ASN 11 2HD2 ASN 11 -10.182 16.320 -9.608 77 H ALA 12 H ALA 12 -6.305 16.050 -5.607 78 HA ALA 12 HA ALA 12 -6.922 16.520 -2.762 79 1HB ALA 12 1HB ALA 12 -6.392 14.265 -2.440 80 2HB ALA 12 2HB ALA 12 -7.028 14.237 -4.095 81 3HB ALA 12 3HB ALA 12 -5.274 14.208 -3.820 82 H THR 13 H THR 13 -5.274 16.652 -1.163 83 HA THR 13 HA THR 13 -3.066 18.295 -1.915 84 HB THR 13 HB THR 13 -4.507 17.836 0.363 85 HG1 THR 13 1HG THR 13 -3.794 19.724 0.223 86 1HG2 THR 13 1HG2 THR 13 -1.691 16.958 1.070 87 2HG2 THR 13 2HG2 THR 13 -2.997 17.321 2.195 88 3HG2 THR 13 3HG2 THR 13 -3.147 15.941 1.104 89 HA PRO 14 HA PRO 14 0.165 15.497 -2.771 90 1HB PRO 14 1HB PRO 14 2.422 16.675 -1.675 91 2HB PRO 14 2HB PRO 14 1.609 17.154 -3.184 92 1HG PRO 14 1HG PRO 14 1.547 18.498 -0.531 93 2HG PRO 14 2HG PRO 14 1.293 19.192 -2.158 94 1HD PRO 14 1HD PRO 14 -0.667 18.487 -0.233 95 2HD PRO 14 2HD PRO 14 -1.019 18.946 -1.906 96 H GLU 15 H GLU 15 0.270 16.470 0.653 97 HA GLU 15 HA GLU 15 1.689 14.221 1.663 98 1HB GLU 15 1HB GLU 15 0.788 16.629 2.663 99 2HB GLU 15 2HB GLU 15 -0.309 15.538 3.480 100 1HG GLU 15 1HG GLU 15 2.637 14.850 3.518 101 2HG GLU 15 2HG GLU 15 2.161 16.303 4.361 102 H GLN 16 H GLN 16 -1.612 14.609 0.772 103 HA GLN 16 HA GLN 16 -2.463 12.028 1.947 104 1HB GLN 16 1HB GLN 16 -3.951 14.014 1.936 105 2HB GLN 16 2HB GLN 16 -4.014 13.955 0.174 106 1HG GLN 16 1HG GLN 16 -5.621 12.364 0.219 107 2HG GLN 16 2HG GLN 16 -4.697 11.350 1.317 108 1HE2 GLN 16 1HE2 GLN 16 -7.107 14.032 1.198 109 2HE2 GLN 16 2HE2 GLN 16 -7.559 13.745 2.886 110 H MET 17 H MET 17 -1.194 13.244 -1.073 111 HA MET 17 HA MET 17 -2.188 11.120 -2.802 112 1HB MET 17 1HB MET 17 -0.602 13.587 -2.996 113 2HB MET 17 2HB MET 17 0.120 12.312 -3.926 114 1HG MET 17 1HG MET 17 -2.853 12.778 -4.165 115 2HG MET 17 2HG MET 17 -1.766 13.964 -4.864 116 1HE MET 17 1HE MET 17 0.220 13.419 -6.186 117 2HE MET 17 2HE MET 17 0.731 11.718 -6.243 118 H ALA 18 H ALA 18 0.929 11.857 -1.166 119 HA ALA 18 HA ALA 18 2.258 9.480 -2.003 120 1HB ALA 18 1HB ALA 18 2.622 10.953 0.644 121 2HB ALA 18 2HB ALA 18 3.814 9.931 -0.194 122 3HB ALA 18 3HB ALA 18 3.324 11.483 -0.900 123 H ARG 19 H ARG 19 -0.060 10.031 0.534 124 HA ARG 19 HA ARG 19 0.155 7.328 1.646 125 1HB ARG 19 1HB ARG 19 -1.032 9.805 2.465 126 2HB ARG 19 2HB ARG 19 -2.354 8.653 2.333 127 1HG ARG 19 1HG ARG 19 0.232 8.191 3.893 128 2HG ARG 19 2HG ARG 19 -1.284 8.760 4.592 129 1HD ARG 19 1HD ARG 19 -1.988 6.407 3.180 130 2HD ARG 19 2HD ARG 19 -0.445 6.014 3.923 131 HE ARG 19 HE ARG 19 -3.008 6.370 5.213 132 1HH1 ARG 19 2HH2 ARG 19 0.405 6.596 5.952 133 2HH1 ARG 19 1HH2 ARG 19 0.158 6.474 7.685 134 1HH2 ARG 19 2HH1 ARG 19 -3.275 6.149 7.420 135 2HH2 ARG 19 1HH1 ARG 19 -1.872 6.281 8.458 136 H TYR 20 H TYR 20 -1.998 8.933 -0.667 137 HA TYR 20 HA TYR 20 -3.882 6.879 -1.088 138 1HB TYR 20 1HB TYR 20 -4.049 9.194 -1.941 139 2HB TYR 20 2HB TYR 20 -2.744 8.897 -3.057 140 HD1 TYR 20 1HD TYR 20 -6.304 8.485 -2.465 141 HD2 TYR 20 2HD TYR 20 -3.009 7.340 -4.998 142 HE1 TYR 20 1HE TYR 20 -7.905 7.744 -4.225 143 HE2 TYR 20 2HE TYR 20 -4.607 6.552 -6.733 144 HH TYR 20 HH TYR 20 -7.812 7.448 -6.793 145 H TYR 21 H TYR 21 -0.927 7.544 -2.993 146 HA TYR 21 HA TYR 21 -1.146 5.243 -4.679 147 1HB TYR 21 1HB TYR 21 0.232 7.243 -5.138 148 2HB TYR 21 2HB TYR 21 1.327 6.800 -3.835 149 HD1 TYR 21 1HD TYR 21 0.242 6.061 -7.280 150 HD2 TYR 21 2HD TYR 21 2.846 4.844 -4.061 151 HE1 TYR 21 1HE TYR 21 1.582 4.680 -8.871 152 HE2 TYR 21 2HE TYR 21 4.164 3.465 -5.637 153 HH TYR 21 HH TYR 21 4.551 3.028 -7.901 154 H SER 22 H SER 22 0.638 5.670 -1.611 155 HA SER 22 HA SER 22 1.729 2.992 -1.546 156 1HB SER 22 1HB SER 22 1.717 5.317 0.218 157 2HB SER 22 2HB SER 22 1.392 3.840 1.125 158 HG SER 22 HG SER 22 3.556 4.271 -0.655 159 H ALA 23 H ALA 23 -1.304 4.425 -0.227 160 HA ALA 23 HA ALA 23 -2.233 2.027 0.959 161 1HB ALA 23 1HB ALA 23 -3.236 4.221 1.448 162 2HB ALA 23 2HB ALA 23 -3.847 4.325 -0.223 163 3HB ALA 23 3HB ALA 23 -4.451 3.066 0.877 164 H LEU 24 H LEU 24 -2.567 3.220 -2.464 165 HA LEU 24 HA LEU 24 -4.175 1.065 -3.395 166 1HB LEU 24 1HB LEU 24 -3.981 2.866 -4.850 167 2HB LEU 24 2HB LEU 24 -2.267 3.053 -4.567 168 HG LEU 24 HG LEU 24 -1.870 0.922 -5.859 169 1HD1 LEU 24 1HD1 LEU 24 -4.797 1.337 -6.590 170 2HD1 LEU 24 2HD1 LEU 24 -3.675 0.303 -7.503 171 3HD1 LEU 24 3HD1 LEU 24 -4.067 -0.090 -5.832 172 1HD2 LEU 24 1HD2 LEU 24 -1.186 2.492 -7.248 173 2HD2 LEU 24 2HD2 LEU 24 -2.736 2.331 -8.087 174 3HD2 LEU 24 3HD2 LEU 24 -2.526 3.584 -6.853 175 H ARG 25 H ARG 25 -0.579 1.367 -3.323 176 HA ARG 25 HA ARG 25 -0.064 -1.245 -4.313 177 1HB ARG 25 1HB ARG 25 1.628 0.663 -3.874 178 2HB ARG 25 2HB ARG 25 1.622 0.157 -2.194 179 1HG ARG 25 1HG ARG 25 3.483 -0.903 -3.161 180 2HG ARG 25 2HG ARG 25 2.301 -2.186 -2.994 181 1HD ARG 25 1HD ARG 25 1.992 -2.418 -5.286 182 2HD ARG 25 2HD ARG 25 2.249 -0.704 -5.590 183 HE ARG 25 HE ARG 25 4.452 -1.071 -5.967 184 1HH1 ARG 25 2HH2 ARG 25 3.319 -3.930 -4.336 185 2HH1 ARG 25 1HH2 ARG 25 4.867 -4.721 -4.369 186 1HH2 ARG 25 2HH1 ARG 25 6.435 -2.068 -6.019 187 2HH2 ARG 25 1HH1 ARG 25 6.642 -3.613 -5.257 188 H ARG 26 H ARG 26 -0.412 -0.195 -0.922 189 HA ARG 26 HA ARG 26 -0.101 -2.844 0.141 190 1HB ARG 26 1HB ARG 26 -0.043 -0.419 1.283 191 2HB ARG 26 2HB ARG 26 -1.725 -0.800 1.666 192 1HG ARG 26 1HG ARG 26 0.525 -2.796 2.190 193 2HG ARG 26 2HG ARG 26 0.253 -1.465 3.294 194 1HD ARG 26 1HD ARG 26 -2.076 -3.263 2.560 195 2HD ARG 26 2HD ARG 26 -0.887 -3.812 3.729 196 HE ARG 26 HE ARG 26 -2.898 -1.732 4.125 197 1HH1 ARG 26 2HH2 ARG 26 0.250 -2.764 5.243 198 2HH1 ARG 26 1HH2 ARG 26 0.122 -1.924 6.753 199 1HH2 ARG 26 2HH1 ARG 26 -2.961 -0.497 5.894 200 2HH2 ARG 26 1HH1 ARG 26 -1.822 -0.775 7.205 201 H TYR 27 H TYR 27 -3.068 -1.019 -0.690 202 HA TYR 27 HA TYR 27 -4.990 -2.919 0.107 203 1HB TYR 27 1HB TYR 27 -5.416 -0.551 -0.521 204 2HB TYR 27 2HB TYR 27 -4.981 -0.908 -2.187 205 HD1 TYR 27 1HD TYR 27 -6.819 -0.964 -3.639 206 HD2 TYR 27 2HD TYR 27 -7.319 -2.226 0.451 207 HE1 TYR 27 1HE TYR 27 -9.215 -1.484 -4.091 208 HE2 TYR 27 2HE TYR 27 -9.710 -2.777 -0.015 209 HH TYR 27 HH TYR 27 -11.000 -2.818 -3.289 210 H ILE 28 H ILE 28 -3.215 -2.634 -3.020 211 HA ILE 28 HA ILE 28 -4.463 -5.010 -4.121 212 HB ILE 28 HB ILE 28 -1.878 -3.568 -4.781 213 2HG1 ILE 28 2HG1 ILE 28 -3.049 -2.343 -6.393 214 1HG2 ILE 28 1HG2 ILE 28 -1.708 -5.838 -5.666 215 2HG2 ILE 28 2HG2 ILE 28 -3.316 -5.713 -6.395 216 3HG2 ILE 28 3HG2 ILE 28 -1.978 -4.702 -6.986 217 1HD1 ILE 28 1HD1 ILE 28 -5.543 -2.650 -6.815 218 2HD1 ILE 28 2HD1 ILE 28 -4.476 -3.833 -7.588 219 3HD1 ILE 28 3HD1 ILE 28 -5.379 -4.273 -6.125 220 H ASN 29 H ASN 29 -1.575 -4.537 -2.070 221 HA ASN 29 HA ASN 29 -0.697 -7.273 -2.266 222 1HB ASN 29 1HB ASN 29 0.520 -5.050 -1.429 223 2HB ASN 29 2HB ASN 29 -0.076 -5.560 0.149 224 1HD2 ASN 29 1HD2 ASN 29 0.953 -7.421 1.135 225 2HD2 ASN 29 2HD2 ASN 29 2.338 -8.164 0.323 226 H MET 30 H MET 30 -2.723 -5.575 0.187 227 HA MET 30 HA MET 30 -3.133 -7.899 1.843 228 1HB MET 30 1HB MET 30 -4.860 -6.450 2.927 229 2HB MET 30 2HB MET 30 -3.250 -5.729 2.845 230 1HG MET 30 1HG MET 30 -4.089 -3.976 1.805 231 2HG MET 30 2HG MET 30 -4.755 -5.007 0.563 232 1HE MET 30 1HE MET 30 -6.891 -2.680 3.730 233 2HE MET 30 2HE MET 30 -5.726 -3.877 4.357 234 H LEU 31 H LEU 31 -5.056 -6.458 -0.876 235 HA LEU 31 HA LEU 31 -7.280 -8.208 -0.637 236 1HB LEU 31 1HB LEU 31 -5.939 -6.685 -2.881 237 2HB LEU 31 2HB LEU 31 -7.329 -7.673 -3.202 238 HG LEU 31 HG LEU 31 -7.392 -5.461 -1.120 239 1HD1 LEU 31 1HD1 LEU 31 -7.079 -5.061 -3.870 240 2HD1 LEU 31 2HD1 LEU 31 -8.836 -4.930 -3.631 241 3HD1 LEU 31 3HD1 LEU 31 -7.696 -3.951 -2.686 242 1HD2 LEU 31 1HD2 LEU 31 -9.574 -7.078 -2.458 243 2HD2 LEU 31 2HD2 LEU 31 -9.162 -7.011 -0.727 244 3HD2 LEU 31 3HD2 LEU 31 -9.857 -5.591 -1.522 245 H THR 32 H THR 32 -4.071 -8.759 -1.806 246 HA THR 32 HA THR 32 -4.777 -11.535 -2.636 247 HB THR 32 HB THR 32 -2.606 -9.742 -3.777 248 HG1 THR 32 1HG THR 32 -4.192 -10.205 -5.618 249 1HG2 THR 32 1HG2 THR 32 -2.687 -11.507 -5.656 250 2HG2 THR 32 2HG2 THR 32 -1.869 -11.996 -4.176 251 3HG2 THR 32 3HG2 THR 32 -3.525 -12.563 -4.484 252 H ARG 33 H ARG 33 -3.963 -10.356 0.052 253 HA ARG 33 HA ARG 33 -1.434 -11.621 0.730 254 1HB ARG 33 1HB ARG 33 -3.535 -10.150 2.178 255 2HB ARG 33 2HB ARG 33 -3.020 -11.558 3.079 256 1HG ARG 33 1HG ARG 33 -0.637 -10.808 2.843 257 2HG ARG 33 2HG ARG 33 -1.238 -9.326 2.062 258 1HD ARG 33 1HD ARG 33 -2.780 -9.105 4.149 259 2HD ARG 33 2HD ARG 33 -1.731 -10.321 4.895 260 HE ARG 33 HE ARG 33 0.016 -8.388 3.926 261 1HH1 ARG 33 2HH2 ARG 33 -2.659 -8.343 6.170 262 2HH1 ARG 33 1HH2 ARG 33 -2.107 -6.926 7.013 263 1HH2 ARG 33 2HH1 ARG 33 0.782 -6.592 5.088 264 2HH2 ARG 33 1HH1 ARG 33 -0.135 -5.991 6.417 265 HA PRO 34 HA PRO 34 -3.922 -15.326 2.228 266 1HB PRO 34 1HB PRO 34 -6.620 -15.579 1.728 267 2HB PRO 34 2HB PRO 34 -5.936 -14.809 3.182 268 1HG PRO 34 1HG PRO 34 -7.188 -13.515 0.791 269 2HG PRO 34 2HG PRO 34 -7.128 -12.960 2.494 270 1HD PRO 34 1HD PRO 34 -5.480 -12.129 0.346 271 2HD PRO 34 2HD PRO 34 -5.236 -11.759 2.073 272 H ARG 35 H ARG 35 -4.096 -17.264 1.128 273 HA ARG 35 HA ARG 35 -3.731 -18.729 -0.599 274 1HB ARG 35 1HB ARG 35 -5.820 -17.039 -2.035 275 2HB ARG 35 2HB ARG 35 -5.170 -18.563 -2.617 276 1HG ARG 35 1HG ARG 35 -6.985 -19.424 -1.582 277 2HG ARG 35 2HG ARG 35 -5.887 -19.447 -0.205 278 1HD ARG 35 1HD ARG 35 -7.003 -16.883 -0.074 279 2HD ARG 35 2HD ARG 35 -8.333 -17.846 -0.720 280 HE ARG 35 HE ARG 35 -7.121 -19.189 1.518 281 1HH1 ARG 35 2HH2 ARG 35 -9.214 -16.479 0.878 282 2HH1 ARG 35 1HH2 ARG 35 -9.969 -16.528 2.454 283 1HH2 ARG 35 2HH1 ARG 35 -8.065 -19.224 3.562 284 2HH2 ARG 35 1HH1 ARG 35 -9.295 -18.070 3.954 285 H TYR 36 H TYR 36 -1.560 -17.661 -0.463 286 HA TYR 36 HA TYR 36 -0.604 -17.145 -3.188 287 1HB TYR 36 1HB TYR 36 -1.178 -14.916 -2.521 288 2HB TYR 36 2HB TYR 36 -0.551 -15.152 -0.898 289 HD1 TYR 36 1HD TYR 36 0.688 -15.295 -4.469 290 HD2 TYR 36 2HD TYR 36 1.465 -14.174 -0.381 291 HE1 TYR 36 1HE TYR 36 2.913 -14.366 -5.147 292 HE2 TYR 36 2HE TYR 36 3.678 -13.224 -1.066 293 HH TYR 36 HH TYR 36 5.277 -13.955 -3.647 294 1HN NH2 37 1HN NH2 37 1.539 -18.019 -3.442 295 2HN NH2 37 2HN NH2 37 2.453 -18.571 -2.047 Start of MODEL 16 1 1H ALA 1 1H ALA 1 4.057 30.144 -4.884 2 2H ALA 1 2H ALA 1 4.613 29.313 -6.191 3 3H ALA 1 3H ALA 1 3.005 29.632 -6.039 4 HA ALA 1 HA ALA 1 2.862 27.549 -5.282 5 1HB ALA 1 1HB ALA 1 5.812 27.821 -4.623 6 2HB ALA 1 2HB ALA 1 4.840 26.373 -4.262 7 3HB ALA 1 3HB ALA 1 5.055 26.901 -5.943 8 HA PRO 2 HA PRO 2 2.180 29.649 -1.242 9 1HB PRO 2 1HB PRO 2 -0.551 29.570 -1.219 10 2HB PRO 2 2HB PRO 2 0.386 30.831 -2.043 11 1HG PRO 2 1HG PRO 2 -1.013 28.455 -3.269 12 2HG PRO 2 2HG PRO 2 -0.805 30.107 -3.913 13 1HD PRO 2 1HD PRO 2 0.724 27.837 -4.552 14 2HD PRO 2 2HD PRO 2 1.184 29.527 -4.885 15 H LEU 3 H LEU 3 1.605 28.727 0.766 16 HA LEU 3 HA LEU 3 1.131 25.789 0.773 17 1HB LEU 3 1HB LEU 3 2.646 25.607 2.606 18 2HB LEU 3 2HB LEU 3 3.420 26.304 1.209 19 HG LEU 3 HG LEU 3 2.482 28.492 2.894 20 1HD1 LEU 3 1HD1 LEU 3 3.899 26.247 4.373 21 2HD1 LEU 3 2HD1 LEU 3 4.116 27.944 4.845 22 3HD1 LEU 3 3HD1 LEU 3 2.507 27.230 4.866 23 1HD2 LEU 3 1HD2 LEU 3 5.221 27.482 2.068 24 2HD2 LEU 3 2HD2 LEU 3 4.273 28.828 1.392 25 3HD2 LEU 3 3HD2 LEU 3 4.959 28.965 3.013 26 H GLU 4 H GLU 4 -1.132 26.365 0.889 27 HA GLU 4 HA GLU 4 -2.440 25.970 3.327 28 1HB GLU 4 1HB GLU 4 -1.679 28.807 2.985 29 2HB GLU 4 2HB GLU 4 -3.408 28.626 3.080 30 1HG GLU 4 1HG GLU 4 -2.132 27.074 5.214 31 2HG GLU 4 2HG GLU 4 -1.543 28.714 5.194 32 HA PRO 5 HA PRO 5 -5.657 27.139 0.036 33 1HB PRO 5 1HB PRO 5 -5.076 28.528 -2.242 34 2HB PRO 5 2HB PRO 5 -5.382 29.308 -0.667 35 1HG PRO 5 1HG PRO 5 -2.777 28.806 -2.039 36 2HG PRO 5 2HG PRO 5 -3.261 30.189 -1.018 37 1HD PRO 5 1HD PRO 5 -1.748 27.939 -0.228 38 2HD PRO 5 2HD PRO 5 -2.501 29.137 0.865 39 H VAL 6 H VAL 6 -4.574 24.925 0.260 40 HA VAL 6 HA VAL 6 -4.249 23.665 -2.446 41 HB VAL 6 HB VAL 6 -3.493 21.646 -0.924 42 1HG1 VAL 6 1HG1 VAL 6 -1.878 22.270 -2.378 43 2HG1 VAL 6 2HG1 VAL 6 -1.988 23.991 -1.984 44 3HG1 VAL 6 3HG1 VAL 6 -1.105 22.894 -0.910 45 1HG2 VAL 6 1HG2 VAL 6 -3.994 22.834 1.253 46 2HG2 VAL 6 2HG2 VAL 6 -2.356 22.181 1.097 47 3HG2 VAL 6 3HG2 VAL 6 -2.628 23.911 0.894 48 H TYR 7 H TYR 7 -6.519 24.121 -0.027 49 HA TYR 7 HA TYR 7 -8.567 23.260 0.435 50 1HB TYR 7 1HB TYR 7 -8.662 23.886 -2.016 51 2HB TYR 7 2HB TYR 7 -8.578 22.177 -2.388 52 HD1 TYR 7 1HD TYR 7 -10.758 24.852 -2.072 53 HD2 TYR 7 2HD TYR 7 -10.428 20.720 -0.832 54 HE1 TYR 7 1HE TYR 7 -13.227 24.702 -1.847 55 HE2 TYR 7 2HE TYR 7 -12.872 20.597 -0.571 56 HH TYR 7 HH TYR 7 -15.042 23.248 -1.493 57 HA PRO 8 HA PRO 8 -7.002 19.032 1.362 58 1HB PRO 8 1HB PRO 8 -7.726 18.965 4.035 59 2HB PRO 8 2HB PRO 8 -6.174 19.577 3.409 60 1HG PRO 8 1HG PRO 8 -8.547 21.120 4.384 61 2HG PRO 8 2HG PRO 8 -6.815 21.559 4.422 62 1HD PRO 8 1HD PRO 8 -8.762 22.439 2.561 63 2HD PRO 8 2HD PRO 8 -6.991 22.627 2.393 64 H GLY 9 H GLY 9 -8.163 17.136 1.430 65 1HA GLY 9 1HA GLY 9 -10.521 16.277 2.319 66 2HA GLY 9 2HA GLY 9 -11.091 17.328 1.015 67 H ASP 10 H ASP 10 -9.933 16.968 -1.147 68 HA ASP 10 HA ASP 10 -9.281 14.120 -1.692 69 1HB ASP 10 1HB ASP 10 -11.412 15.850 -3.004 70 2HB ASP 10 2HB ASP 10 -10.668 14.497 -3.841 71 H ASN 11 H ASN 11 -7.477 13.975 -2.853 72 HA ASN 11 HA ASN 11 -5.593 14.455 -4.015 73 1HB ASN 11 1HB ASN 11 -7.381 16.102 -5.822 74 2HB ASN 11 2HB ASN 11 -5.891 15.258 -6.240 75 1HD2 ASN 11 1HD2 ASN 11 -9.311 14.955 -5.708 76 2HD2 ASN 11 2HD2 ASN 11 -9.405 13.257 -6.210 77 H ALA 12 H ALA 12 -4.822 15.754 -2.116 78 HA ALA 12 HA ALA 12 -3.861 18.380 -2.957 79 1HB ALA 12 1HB ALA 12 -5.767 19.273 -1.975 80 2HB ALA 12 2HB ALA 12 -6.003 17.915 -0.873 81 3HB ALA 12 3HB ALA 12 -4.755 19.129 -0.521 82 H THR 13 H THR 13 -2.145 19.033 -1.604 83 HA THR 13 HA THR 13 -0.164 18.783 -0.665 84 HB THR 13 HB THR 13 -1.537 19.038 1.298 85 HG1 THR 13 1HG THR 13 0.487 19.086 1.803 86 1HG2 THR 13 1HG2 THR 13 -2.876 17.075 1.579 87 2HG2 THR 13 2HG2 THR 13 -1.457 16.021 1.448 88 3HG2 THR 13 3HG2 THR 13 -1.695 17.009 2.890 89 HA PRO 14 HA PRO 14 1.716 15.067 -2.076 90 1HB PRO 14 1HB PRO 14 4.269 15.271 -1.010 91 2HB PRO 14 2HB PRO 14 3.688 16.075 -2.493 92 1HG PRO 14 1HG PRO 14 4.179 17.254 0.190 93 2HG PRO 14 2HG PRO 14 4.183 18.042 -1.412 94 1HD PRO 14 1HD PRO 14 2.153 18.072 0.548 95 2HD PRO 14 2HD PRO 14 1.966 18.690 -1.102 96 H GLU 15 H GLU 15 1.409 15.807 1.321 97 HA GLU 15 HA GLU 15 2.335 13.211 2.241 98 1HB GLU 15 1HB GLU 15 1.969 15.663 3.500 99 2HB GLU 15 2HB GLU 15 0.547 14.808 4.053 100 1HG GLU 15 1HG GLU 15 2.946 13.095 4.286 101 2HG GLU 15 2HG GLU 15 3.246 14.668 4.990 102 H GLN 16 H GLN 16 -0.577 14.307 0.898 103 HA GLN 16 HA GLN 16 -2.066 11.931 1.902 104 1HB GLN 16 1HB GLN 16 -2.980 14.476 1.841 105 2HB GLN 16 2HB GLN 16 -3.375 14.000 0.185 106 1HG GLN 16 1HG GLN 16 -5.288 13.620 1.500 107 2HG GLN 16 2HG GLN 16 -4.618 12.022 1.155 108 1HE2 GLN 16 1HE2 GLN 16 -6.431 12.348 3.288 109 2HE2 GLN 16 2HE2 GLN 16 -5.475 12.209 4.779 110 H MET 17 H MET 17 -0.834 13.541 -1.047 111 HA MET 17 HA MET 17 -1.981 11.636 -2.910 112 1HB MET 17 1HB MET 17 -0.212 14.013 -2.946 113 2HB MET 17 2HB MET 17 0.289 12.792 -4.087 114 1HG MET 17 1HG MET 17 -2.637 13.524 -3.944 115 2HG MET 17 2HG MET 17 -1.514 14.635 -4.721 116 1HE MET 17 1HE MET 17 -3.467 14.236 -6.487 117 2HE MET 17 2HE MET 17 -3.350 12.986 -7.739 118 H ALA 18 H ALA 18 1.234 11.860 -1.211 119 HA ALA 18 HA ALA 18 2.203 9.459 -2.489 120 1HB ALA 18 1HB ALA 18 3.032 10.775 0.136 121 2HB ALA 18 2HB ALA 18 3.986 9.615 -0.813 122 3HB ALA 18 3HB ALA 18 3.651 11.231 -1.468 123 H ARG 19 H ARG 19 0.041 10.070 0.138 124 HA ARG 19 HA ARG 19 0.307 7.363 1.310 125 1HB ARG 19 1HB ARG 19 -0.768 9.822 2.273 126 2HB ARG 19 2HB ARG 19 -2.159 8.790 2.045 127 1HG ARG 19 1HG ARG 19 -1.657 8.051 4.122 128 2HG ARG 19 2HG ARG 19 -0.518 6.990 3.299 129 1HD ARG 19 1HD ARG 19 0.082 9.728 4.514 130 2HD ARG 19 2HD ARG 19 0.491 8.163 5.232 131 HE ARG 19 HE ARG 19 1.649 8.366 2.619 132 1HH1 ARG 19 2HH2 ARG 19 2.059 9.916 5.713 133 2HH1 ARG 19 1HH2 ARG 19 3.772 10.110 5.539 134 1HH2 ARG 19 2HH1 ARG 19 3.896 8.608 2.412 135 2HH2 ARG 19 1HH1 ARG 19 4.792 9.324 3.721 136 H TYR 20 H TYR 20 -2.192 9.064 -0.648 137 HA TYR 20 HA TYR 20 -4.062 7.046 -0.937 138 1HB TYR 20 1HB TYR 20 -3.110 9.428 -2.492 139 2HB TYR 20 2HB TYR 20 -3.970 8.248 -3.419 140 HD1 TYR 20 1HD TYR 20 -4.472 11.228 -1.814 141 HD2 TYR 20 2HD TYR 20 -6.199 7.285 -2.028 142 HE1 TYR 20 1HE TYR 20 -6.690 12.159 -1.132 143 HE2 TYR 20 2HE TYR 20 -8.401 8.214 -1.341 144 HH TYR 20 HH TYR 20 -9.455 11.098 -1.536 145 H TYR 21 H TYR 21 -1.146 7.583 -2.953 146 HA TYR 21 HA TYR 21 -1.464 5.237 -4.553 147 1HB TYR 21 1HB TYR 21 -0.152 7.250 -5.138 148 2HB TYR 21 2HB TYR 21 1.016 6.854 -3.881 149 HD1 TYR 21 1HD TYR 21 -0.169 6.112 -7.267 150 HD2 TYR 21 2HD TYR 21 2.441 4.796 -4.093 151 HE1 TYR 21 1HE TYR 21 1.027 4.620 -8.863 152 HE2 TYR 21 2HE TYR 21 3.616 3.295 -5.667 153 HH TYR 21 HH TYR 21 3.818 2.659 -7.821 154 H SER 22 H SER 22 0.479 5.801 -1.563 155 HA SER 22 HA SER 22 1.701 3.195 -1.531 156 1HB SER 22 1HB SER 22 1.454 5.460 0.372 157 2HB SER 22 2HB SER 22 1.638 3.887 1.117 158 HG SER 22 HG SER 22 3.334 4.997 -0.866 159 H ALA 23 H ALA 23 -1.331 4.454 -0.163 160 HA ALA 23 HA ALA 23 -2.121 2.080 1.202 161 1HB ALA 23 1HB ALA 23 -4.262 3.115 1.364 162 2HB ALA 23 2HB ALA 23 -3.110 4.457 1.410 163 3HB ALA 23 3HB ALA 23 -4.001 4.106 -0.084 164 H LEU 24 H LEU 24 -2.634 3.202 -2.199 165 HA LEU 24 HA LEU 24 -4.174 0.972 -3.026 166 1HB LEU 24 1HB LEU 24 -2.662 3.121 -4.333 167 2HB LEU 24 2HB LEU 24 -2.523 1.619 -5.235 168 HG LEU 24 HG LEU 24 -5.167 2.860 -4.361 169 1HD1 LEU 24 1HD1 LEU 24 -3.970 4.294 -5.989 170 2HD1 LEU 24 2HD1 LEU 24 -3.777 2.901 -7.081 171 3HD1 LEU 24 3HD1 LEU 24 -5.397 3.538 -6.721 172 1HD2 LEU 24 1HD2 LEU 24 -4.605 0.688 -6.435 173 2HD2 LEU 24 2HD2 LEU 24 -5.220 0.362 -4.809 174 3HD2 LEU 24 3HD2 LEU 24 -6.192 1.298 -5.943 175 H ARG 25 H ARG 25 -0.604 1.337 -3.007 176 HA ARG 25 HA ARG 25 -0.050 -1.270 -3.994 177 1HB ARG 25 1HB ARG 25 1.535 0.846 -3.233 178 2HB ARG 25 2HB ARG 25 1.801 -0.216 -1.861 179 1HG ARG 25 1HG ARG 25 3.506 -0.581 -3.546 180 2HG ARG 25 2HG ARG 25 2.506 -2.041 -3.434 181 1HD ARG 25 1HD ARG 25 1.484 -1.672 -5.509 182 2HD ARG 25 2HD ARG 25 1.709 0.083 -5.405 183 HE ARG 25 HE ARG 25 4.187 -1.456 -5.691 184 1HH1 ARG 25 2HH2 ARG 25 1.604 0.098 -7.434 185 2HH1 ARG 25 1HH2 ARG 25 2.587 0.562 -8.792 186 1HH2 ARG 25 2HH1 ARG 25 5.501 -0.834 -7.489 187 2HH2 ARG 25 1HH1 ARG 25 4.702 -0.191 -8.888 188 H ARG 26 H ARG 26 -0.351 -0.280 -0.581 189 HA ARG 26 HA ARG 26 -0.039 -2.938 0.484 190 1HB ARG 26 1HB ARG 26 0.072 -0.705 1.759 191 2HB ARG 26 2HB ARG 26 -1.692 -0.729 1.742 192 1HG ARG 26 1HG ARG 26 -1.028 -3.309 2.668 193 2HG ARG 26 2HG ARG 26 0.264 -2.327 3.324 194 1HD ARG 26 1HD ARG 26 -2.155 -0.890 3.857 195 2HD ARG 26 2HD ARG 26 -2.531 -2.597 4.124 196 HE ARG 26 HE ARG 26 -0.044 -1.779 5.396 197 1HH1 ARG 26 2HH2 ARG 26 -3.499 -1.957 5.915 198 2HH1 ARG 26 1HH2 ARG 26 -3.334 -1.841 7.660 199 1HH2 ARG 26 2HH1 ARG 26 0.071 -1.640 7.691 200 2HH2 ARG 26 1HH1 ARG 26 -1.400 -1.593 8.613 201 H TYR 27 H TYR 27 -2.997 -1.104 -0.382 202 HA TYR 27 HA TYR 27 -4.942 -2.977 0.390 203 1HB TYR 27 1HB TYR 27 -5.376 -0.638 -0.248 204 2HB TYR 27 2HB TYR 27 -4.895 -0.971 -1.903 205 HD1 TYR 27 1HD TYR 27 -7.279 -2.407 0.643 206 HD2 TYR 27 2HD TYR 27 -6.671 -1.072 -3.414 207 HE1 TYR 27 1HE TYR 27 -9.665 -2.900 0.115 208 HE2 TYR 27 2HE TYR 27 -9.054 -1.545 -3.930 209 HH TYR 27 HH TYR 27 -10.827 -3.353 -2.787 210 H ILE 28 H ILE 28 -3.339 -2.635 -2.813 211 HA ILE 28 HA ILE 28 -4.533 -4.942 -4.010 212 HB ILE 28 HB ILE 28 -1.905 -3.535 -4.534 213 2HG1 ILE 28 2HG1 ILE 28 -4.177 -2.275 -4.855 214 1HG2 ILE 28 1HG2 ILE 28 -2.787 -6.066 -5.632 215 2HG2 ILE 28 2HG2 ILE 28 -2.877 -4.873 -6.906 216 3HG2 ILE 28 3HG2 ILE 28 -1.354 -5.105 -6.039 217 1HD1 ILE 28 1HD1 ILE 28 -2.368 -2.563 -7.286 218 2HD1 ILE 28 2HD1 ILE 28 -3.449 -1.217 -6.913 219 3HD1 ILE 28 3HD1 ILE 28 -2.037 -1.522 -5.885 220 H ASN 29 H ASN 29 -1.418 -4.591 -2.174 221 HA ASN 29 HA ASN 29 -0.675 -7.326 -2.308 222 1HB ASN 29 1HB ASN 29 0.291 -5.010 -0.976 223 2HB ASN 29 2HB ASN 29 -0.083 -6.127 0.322 224 1HD2 ASN 29 1HD2 ASN 29 1.523 -5.996 -2.883 225 2HD2 ASN 29 2HD2 ASN 29 2.796 -7.129 -2.404 226 H MET 30 H MET 30 -2.793 -5.708 0.038 227 HA MET 30 HA MET 30 -3.367 -8.037 1.604 228 1HB MET 30 1HB MET 30 -3.881 -5.265 1.738 229 2HB MET 30 2HB MET 30 -5.473 -5.955 1.528 230 1HG MET 30 1HG MET 30 -3.711 -7.302 3.548 231 2HG MET 30 2HG MET 30 -4.117 -5.630 3.899 232 1HE MET 30 1HE MET 30 -6.801 -4.980 2.994 233 2HE MET 30 2HE MET 30 -7.970 -5.582 4.176 234 H LEU 31 H LEU 31 -4.976 -6.686 -1.330 235 HA LEU 31 HA LEU 31 -7.176 -8.517 -1.294 236 1HB LEU 31 1HB LEU 31 -5.779 -6.782 -3.354 237 2HB LEU 31 2HB LEU 31 -7.043 -7.871 -3.838 238 HG LEU 31 HG LEU 31 -7.449 -5.736 -1.698 239 1HD1 LEU 31 1HD1 LEU 31 -7.704 -5.654 -4.712 240 2HD1 LEU 31 2HD1 LEU 31 -8.792 -4.683 -3.704 241 3HD1 LEU 31 3HD1 LEU 31 -7.046 -4.448 -3.588 242 1HD2 LEU 31 1HD2 LEU 31 -9.869 -6.134 -2.284 243 2HD2 LEU 31 2HD2 LEU 31 -9.352 -7.552 -3.231 244 3HD2 LEU 31 3HD2 LEU 31 -9.081 -7.477 -1.473 245 H THR 32 H THR 32 -3.860 -8.856 -2.359 246 HA THR 32 HA THR 32 -4.381 -11.501 -3.560 247 HB THR 32 HB THR 32 -1.659 -10.256 -3.109 248 HG1 THR 32 1HG THR 32 -3.565 -9.799 -5.144 249 1HG2 THR 32 1HG2 THR 32 -0.939 -11.523 -4.973 250 2HG2 THR 32 2HG2 THR 32 -1.934 -12.699 -4.108 251 3HG2 THR 32 3HG2 THR 32 -2.590 -11.879 -5.526 252 H ARG 33 H ARG 33 -4.617 -10.792 -0.449 253 HA ARG 33 HA ARG 33 -2.831 -12.479 0.943 254 1HB ARG 33 1HB ARG 33 -5.434 -11.247 1.547 255 2HB ARG 33 2HB ARG 33 -5.406 -12.870 2.104 256 1HG ARG 33 1HG ARG 33 -2.967 -12.080 3.055 257 2HG ARG 33 2HG ARG 33 -3.838 -10.535 3.068 258 1HD ARG 33 1HD ARG 33 -5.645 -12.519 4.107 259 2HD ARG 33 2HD ARG 33 -4.064 -12.883 4.805 260 HE ARG 33 HE ARG 33 -4.512 -10.110 5.089 261 1HH1 ARG 33 2HH2 ARG 33 -6.148 -13.006 6.143 262 2HH1 ARG 33 1HH2 ARG 33 -6.754 -12.293 7.603 263 1HH2 ARG 33 2HH1 ARG 33 -5.184 -9.232 7.048 264 2HH2 ARG 33 1HH1 ARG 33 -6.130 -10.186 8.144 265 HA PRO 34 HA PRO 34 -5.458 -16.343 0.276 266 1HB PRO 34 1HB PRO 34 -7.667 -16.387 -1.379 267 2HB PRO 34 2HB PRO 34 -7.717 -15.907 0.337 268 1HG PRO 34 1HG PRO 34 -7.794 -14.167 -2.100 269 2HG PRO 34 2HG PRO 34 -8.570 -13.933 -0.504 270 1HD PRO 34 1HD PRO 34 -6.160 -12.767 -1.424 271 2HD PRO 34 2HD PRO 34 -6.770 -12.763 0.252 272 H ARG 35 H ARG 35 -3.744 -14.671 -1.747 273 HA ARG 35 HA ARG 35 -2.441 -15.034 -3.524 274 1HB ARG 35 1HB ARG 35 -2.716 -17.551 -2.525 275 2HB ARG 35 2HB ARG 35 -3.509 -17.790 -4.075 276 1HG ARG 35 1HG ARG 35 -1.279 -18.377 -4.435 277 2HG ARG 35 2HG ARG 35 -1.383 -16.763 -5.152 278 1HD ARG 35 1HD ARG 35 -0.287 -15.748 -3.265 279 2HD ARG 35 2HD ARG 35 -0.495 -17.177 -2.259 280 HE ARG 35 HE ARG 35 1.586 -16.698 -4.229 281 1HH1 ARG 35 2HH2 ARG 35 -0.123 -19.248 -2.561 282 2HH1 ARG 35 1HH2 ARG 35 1.142 -20.425 -2.807 283 1HH2 ARG 35 2HH1 ARG 35 3.193 -18.280 -4.550 284 2HH2 ARG 35 1HH1 ARG 35 2.914 -19.903 -3.991 285 H TYR 36 H TYR 36 -5.723 -15.102 -3.764 286 HA TYR 36 HA TYR 36 -7.272 -14.641 -5.333 287 1HB TYR 36 1HB TYR 36 -5.526 -12.702 -5.442 288 2HB TYR 36 2HB TYR 36 -5.170 -13.326 -7.040 289 HD1 TYR 36 1HD TYR 36 -7.354 -11.302 -5.010 290 HD2 TYR 36 2HD TYR 36 -7.178 -13.530 -8.699 291 HE1 TYR 36 1HE TYR 36 -9.336 -10.059 -5.859 292 HE2 TYR 36 2HE TYR 36 -9.189 -12.315 -9.527 293 HH TYR 36 HH TYR 36 -11.043 -11.021 -8.743 294 1HN NH2 37 1HN NH2 37 -7.381 -17.075 -5.686 295 2HN NH2 37 2HN NH2 37 -6.978 -17.592 -7.324 Start of MODEL 17 1 1H ALA 1 1H ALA 1 -20.584 3.246 13.735 2 2H ALA 1 2H ALA 1 -19.688 3.402 12.358 3 3H ALA 1 3H ALA 1 -21.167 2.684 12.294 4 HA ALA 1 HA ALA 1 -18.798 1.674 13.674 5 1HB ALA 1 1HB ALA 1 -20.476 -0.451 13.738 6 2HB ALA 1 2HB ALA 1 -20.278 0.721 15.050 7 3HB ALA 1 3HB ALA 1 -21.643 0.879 13.927 8 HA PRO 2 HA PRO 2 -19.086 -1.194 9.972 9 1HB PRO 2 1HB PRO 2 -21.005 -0.889 7.991 10 2HB PRO 2 2HB PRO 2 -21.152 -1.960 9.410 11 1HG PRO 2 1HG PRO 2 -22.452 0.692 8.923 12 2HG PRO 2 2HG PRO 2 -23.013 -0.691 9.909 13 1HD PRO 2 1HD PRO 2 -21.791 1.671 10.842 14 2HD PRO 2 2HD PRO 2 -22.045 0.173 11.782 15 H LEU 3 H LEU 3 -20.507 1.862 8.639 16 HA LEU 3 HA LEU 3 -17.956 2.842 7.759 17 1HB LEU 3 1HB LEU 3 -19.037 1.053 6.035 18 2HB LEU 3 2HB LEU 3 -19.963 2.439 5.517 19 HG LEU 3 HG LEU 3 -17.012 2.915 5.785 20 1HD1 LEU 3 1HD1 LEU 3 -16.476 0.924 4.847 21 2HD1 LEU 3 2HD1 LEU 3 -18.064 0.673 4.102 22 3HD1 LEU 3 3HD1 LEU 3 -16.888 1.754 3.345 23 1HD2 LEU 3 1HD2 LEU 3 -18.623 4.559 4.794 24 2HD2 LEU 3 2HD2 LEU 3 -17.291 4.115 3.723 25 3HD2 LEU 3 3HD2 LEU 3 -18.909 3.416 3.463 26 H GLU 4 H GLU 4 -18.148 5.047 7.247 27 HA GLU 4 HA GLU 4 -20.015 6.889 6.800 28 1HB GLU 4 1HB GLU 4 -20.667 5.786 9.473 29 2HB GLU 4 2HB GLU 4 -20.368 7.489 9.511 30 1HG GLU 4 1HG GLU 4 -22.282 6.312 7.474 31 2HG GLU 4 2HG GLU 4 -22.776 6.698 9.123 32 HA PRO 5 HA PRO 5 -16.783 9.141 9.366 33 1HB PRO 5 1HB PRO 5 -15.039 7.875 11.070 34 2HB PRO 5 2HB PRO 5 -16.665 8.440 11.550 35 1HG PRO 5 1HG PRO 5 -15.751 5.650 10.923 36 2HG PRO 5 2HG PRO 5 -16.989 6.200 12.089 37 1HD PRO 5 1HD PRO 5 -17.445 5.173 9.507 38 2HD PRO 5 2HD PRO 5 -18.636 6.066 10.500 39 H VAL 6 H VAL 6 -15.569 9.690 7.729 40 HA VAL 6 HA VAL 6 -13.843 9.911 6.284 41 HB VAL 6 HB VAL 6 -12.487 7.605 7.738 42 1HG1 VAL 6 1HG1 VAL 6 -11.517 9.436 5.538 43 2HG1 VAL 6 2HG1 VAL 6 -10.405 8.734 6.730 44 3HG1 VAL 6 3HG1 VAL 6 -11.363 7.663 5.711 45 1HG2 VAL 6 1HG2 VAL 6 -12.856 9.506 9.232 46 2HG2 VAL 6 2HG2 VAL 6 -11.155 9.424 8.786 47 3HG2 VAL 6 3HG2 VAL 6 -12.215 10.631 8.012 48 H TYR 7 H TYR 7 -13.225 9.159 4.192 49 HA TYR 7 HA TYR 7 -14.397 6.628 3.308 50 1HB TYR 7 1HB TYR 7 -15.795 7.723 1.628 51 2HB TYR 7 2HB TYR 7 -16.259 8.206 3.240 52 HD1 TYR 7 1HD TYR 7 -15.261 9.362 -0.033 53 HD2 TYR 7 2HD TYR 7 -15.494 10.510 4.119 54 HE1 TYR 7 1HE TYR 7 -15.106 11.741 -0.688 55 HE2 TYR 7 2HE TYR 7 -15.287 12.891 3.460 56 HH TYR 7 HH TYR 7 -15.545 13.934 0.122 57 HA PRO 8 HA PRO 8 -10.977 7.012 0.443 58 1HB PRO 8 1HB PRO 8 -11.712 5.217 -1.514 59 2HB PRO 8 2HB PRO 8 -11.132 4.746 0.107 60 1HG PRO 8 1HG PRO 8 -13.939 4.756 -0.956 61 2HG PRO 8 2HG PRO 8 -13.174 3.653 0.233 62 1HD PRO 8 1HD PRO 8 -14.835 5.874 0.803 63 2HD PRO 8 2HD PRO 8 -13.794 5.010 1.973 64 H GLY 9 H GLY 9 -10.467 7.578 -1.821 65 1HA GLY 9 1HA GLY 9 -10.885 8.638 -3.893 66 2HA GLY 9 2HA GLY 9 -12.575 8.857 -3.447 67 H ASP 10 H ASP 10 -9.318 10.206 -3.224 68 HA ASP 10 HA ASP 10 -10.328 12.885 -2.770 69 1HB ASP 10 1HB ASP 10 -8.954 11.277 -0.636 70 2HB ASP 10 2HB ASP 10 -8.186 12.816 -0.978 71 H ASN 11 H ASN 11 -8.748 14.441 -3.368 72 HA ASN 11 HA ASN 11 -6.107 13.626 -4.339 73 1HB ASN 11 1HB ASN 11 -8.110 14.861 -6.286 74 2HB ASN 11 2HB ASN 11 -6.394 14.579 -6.587 75 1HD2 ASN 11 1HD2 ASN 11 -9.556 13.075 -6.392 76 2HD2 ASN 11 2HD2 ASN 11 -8.938 11.556 -7.112 77 H ALA 12 H ALA 12 -5.445 15.037 -2.616 78 HA ALA 12 HA ALA 12 -4.928 17.710 -3.474 79 1HB ALA 12 1HB ALA 12 -6.369 17.623 -0.808 80 2HB ALA 12 2HB ALA 12 -6.188 18.962 -1.962 81 3HB ALA 12 3HB ALA 12 -7.353 17.668 -2.275 82 H THR 13 H THR 13 -3.321 18.620 -2.005 83 HA THR 13 HA THR 13 -1.404 18.581 -0.883 84 HB THR 13 HB THR 13 -2.928 18.805 0.960 85 HG1 THR 13 1HG THR 13 -0.950 18.960 1.671 86 1HG2 THR 13 1HG2 THR 13 -3.104 16.834 2.609 87 2HG2 THR 13 2HG2 THR 13 -4.162 16.746 1.189 88 3HG2 THR 13 3HG2 THR 13 -2.646 15.807 1.254 89 HA PRO 14 HA PRO 14 0.933 14.977 -1.879 90 1HB PRO 14 1HB PRO 14 3.344 15.483 -0.610 91 2HB PRO 14 2HB PRO 14 2.831 16.144 -2.186 92 1HG PRO 14 1HG PRO 14 2.962 17.514 0.454 93 2HG PRO 14 2HG PRO 14 3.049 18.210 -1.190 94 1HD PRO 14 1HD PRO 14 0.856 18.148 0.571 95 2HD PRO 14 2HD PRO 14 0.773 18.666 -1.121 96 H GLU 15 H GLU 15 0.244 15.869 1.423 97 HA GLU 15 HA GLU 15 1.267 13.438 2.630 98 1HB GLU 15 1HB GLU 15 1.063 15.594 3.854 99 2HB GLU 15 2HB GLU 15 -0.694 15.572 3.646 100 1HG GLU 15 1HG GLU 15 -0.924 13.675 5.124 101 2HG GLU 15 2HG GLU 15 0.818 13.380 5.110 102 H GLN 16 H GLN 16 -1.620 14.205 0.976 103 HA GLN 16 HA GLN 16 -3.002 11.740 1.938 104 1HB GLN 16 1HB GLN 16 -4.074 14.214 1.499 105 2HB GLN 16 2HB GLN 16 -4.267 13.503 -0.099 106 1HG GLN 16 1HG GLN 16 -6.281 13.079 1.001 107 2HG GLN 16 2HG GLN 16 -5.413 11.535 1.080 108 1HE2 GLN 16 1HE2 GLN 16 -6.686 10.880 2.969 109 2HE2 GLN 16 2HE2 GLN 16 -6.346 11.650 4.523 110 H MET 17 H MET 17 -1.516 13.250 -0.953 111 HA MET 17 HA MET 17 -2.316 11.155 -2.796 112 1HB MET 17 1HB MET 17 -0.794 13.697 -2.839 113 2HB MET 17 2HB MET 17 -0.106 12.479 -3.878 114 1HG MET 17 1HG MET 17 -3.089 12.929 -3.972 115 2HG MET 17 2HG MET 17 -2.024 14.106 -4.729 116 1HE MET 17 1HE MET 17 -3.898 10.822 -5.153 117 2HE MET 17 2HE MET 17 -4.335 12.229 -6.148 118 H ALA 18 H ALA 18 0.715 11.830 -0.877 119 HA ALA 18 HA ALA 18 2.107 9.562 -1.967 120 1HB ALA 18 1HB ALA 18 2.434 11.036 0.686 121 2HB ALA 18 2HB ALA 18 3.613 9.926 -0.040 122 3HB ALA 18 3HB ALA 18 3.234 11.462 -0.844 123 H ARG 19 H ARG 19 -0.272 9.975 0.543 124 HA ARG 19 HA ARG 19 0.091 7.252 1.627 125 1HB ARG 19 1HB ARG 19 -1.368 9.619 2.478 126 2HB ARG 19 2HB ARG 19 -2.504 8.311 2.279 127 1HG ARG 19 1HG ARG 19 -1.814 8.094 4.495 128 2HG ARG 19 2HG ARG 19 -0.875 6.845 3.672 129 1HD ARG 19 1HD ARG 19 1.113 7.864 4.138 130 2HD ARG 19 2HD ARG 19 0.517 9.473 3.746 131 HE ARG 19 HE ARG 19 0.543 8.184 6.378 132 1HH1 ARG 19 2HH2 ARG 19 -0.809 10.954 4.542 133 2HH1 ARG 19 1HH2 ARG 19 -1.361 11.687 5.999 134 1HH2 ARG 19 2HH1 ARG 19 -0.175 9.313 8.204 135 2HH2 ARG 19 1HH1 ARG 19 -0.927 10.852 8.002 136 H TYR 20 H TYR 20 -2.095 8.843 -0.683 137 HA TYR 20 HA TYR 20 -3.891 6.721 -1.146 138 1HB TYR 20 1HB TYR 20 -4.211 9.029 -1.939 139 2HB TYR 20 2HB TYR 20 -2.852 8.882 -3.029 140 HD1 TYR 20 1HD TYR 20 -6.402 8.384 -2.659 141 HD2 TYR 20 2HD TYR 20 -2.953 7.245 -4.997 142 HE1 TYR 20 1HE TYR 20 -7.890 7.579 -4.486 143 HE2 TYR 20 2HE TYR 20 -4.443 6.400 -6.781 144 HH TYR 20 HH TYR 20 -7.865 6.970 -6.827 145 H TYR 21 H TYR 21 -0.996 7.583 -3.055 146 HA TYR 21 HA TYR 21 -1.085 5.353 -4.811 147 1HB TYR 21 1HB TYR 21 0.252 7.415 -5.131 148 2HB TYR 21 2HB TYR 21 1.336 6.931 -3.837 149 HD1 TYR 21 1HD TYR 21 0.862 6.923 -7.344 150 HD2 TYR 21 2HD TYR 21 2.493 4.515 -4.156 151 HE1 TYR 21 1HE TYR 21 2.205 5.657 -8.990 152 HE2 TYR 21 2HE TYR 21 3.795 3.221 -5.815 153 HH TYR 21 HH TYR 21 3.401 3.608 -9.281 154 H SER 22 H SER 22 0.721 5.719 -1.742 155 HA SER 22 HA SER 22 1.880 3.077 -1.817 156 1HB SER 22 1HB SER 22 1.585 5.189 0.320 157 2HB SER 22 2HB SER 22 2.150 3.564 0.729 158 HG SER 22 HG SER 22 3.902 4.821 0.231 159 H ALA 23 H ALA 23 -1.077 4.405 -0.258 160 HA ALA 23 HA ALA 23 -1.910 1.998 0.983 161 1HB ALA 23 1HB ALA 23 -3.568 4.315 -0.103 162 2HB ALA 23 2HB ALA 23 -4.181 3.000 0.916 163 3HB ALA 23 3HB ALA 23 -2.960 4.109 1.562 164 H LEU 24 H LEU 24 -2.522 3.227 -2.408 165 HA LEU 24 HA LEU 24 -4.162 1.072 -3.229 166 1HB LEU 24 1HB LEU 24 -4.073 2.875 -4.704 167 2HB LEU 24 2HB LEU 24 -2.348 3.085 -4.516 168 HG LEU 24 HG LEU 24 -1.971 1.015 -5.852 169 1HD1 LEU 24 1HD1 LEU 24 -4.974 1.137 -6.058 170 2HD1 LEU 24 2HD1 LEU 24 -4.051 0.592 -7.477 171 3HD1 LEU 24 3HD1 LEU 24 -3.881 -0.260 -5.949 172 1HD2 LEU 24 1HD2 LEU 24 -1.470 2.477 -7.391 173 2HD2 LEU 24 2HD2 LEU 24 -3.142 2.534 -7.954 174 3HD2 LEU 24 3HD2 LEU 24 -2.572 3.661 -6.720 175 H ARG 25 H ARG 25 -0.577 1.351 -3.291 176 HA ARG 25 HA ARG 25 -0.170 -1.266 -4.354 177 1HB ARG 25 1HB ARG 25 1.477 0.894 -3.444 178 2HB ARG 25 2HB ARG 25 1.992 -0.511 -2.515 179 1HG ARG 25 1HG ARG 25 1.644 -0.464 -5.545 180 2HG ARG 25 2HG ARG 25 3.180 -0.183 -4.730 181 1HD ARG 25 1HD ARG 25 1.632 -2.736 -4.151 182 2HD ARG 25 2HD ARG 25 2.533 -2.595 -5.643 183 HE ARG 25 HE ARG 25 3.615 -2.832 -2.934 184 1HH1 ARG 25 2HH2 ARG 25 4.371 -1.944 -6.219 185 2HH1 ARG 25 1HH2 ARG 25 6.096 -2.135 -6.023 186 1HH2 ARG 25 2HH1 ARG 25 5.851 -3.111 -2.704 187 2HH2 ARG 25 1HH1 ARG 25 6.898 -2.833 -4.069 188 H ARG 26 H ARG 26 -0.161 -0.232 -0.935 189 HA ARG 26 HA ARG 26 0.181 -2.890 0.097 190 1HB ARG 26 1HB ARG 26 0.537 -0.622 1.234 191 2HB ARG 26 2HB ARG 26 -1.206 -0.601 1.563 192 1HG ARG 26 1HG ARG 26 -1.053 -2.606 2.903 193 2HG ARG 26 2HG ARG 26 0.578 -2.960 2.330 194 1HD ARG 26 1HD ARG 26 1.539 -1.730 3.905 195 2HD ARG 26 2HD ARG 26 0.570 -0.304 3.490 196 HE ARG 26 HE ARG 26 -1.096 -2.038 4.950 197 1HH1 ARG 26 2HH2 ARG 26 1.738 -0.109 5.523 198 2HH1 ARG 26 1HH2 ARG 26 1.433 0.107 7.228 199 1HH2 ARG 26 2HH1 ARG 26 -1.548 -1.697 7.115 200 2HH2 ARG 26 1HH1 ARG 26 -0.448 -0.780 8.103 201 H TYR 27 H TYR 27 -2.740 -1.055 -0.654 202 HA TYR 27 HA TYR 27 -4.748 -2.784 0.313 203 1HB TYR 27 1HB TYR 27 -5.167 -0.489 -0.383 204 2HB TYR 27 2HB TYR 27 -4.661 -0.854 -2.028 205 HD1 TYR 27 1HD TYR 27 -6.395 -0.851 -3.559 206 HD2 TYR 27 2HD TYR 27 -7.098 -2.287 0.450 207 HE1 TYR 27 1HE TYR 27 -8.785 -1.294 -4.126 208 HE2 TYR 27 2HE TYR 27 -9.460 -2.746 -0.118 209 HH TYR 27 HH TYR 27 -10.982 -2.837 -1.796 210 H ILE 28 H ILE 28 -3.124 -2.712 -2.921 211 HA ILE 28 HA ILE 28 -4.466 -5.051 -3.929 212 HB ILE 28 HB ILE 28 -1.804 -3.757 -4.590 213 2HG1 ILE 28 2HG1 ILE 28 -2.954 -3.144 -6.702 214 1HG2 ILE 28 1HG2 ILE 28 -1.481 -6.097 -5.153 215 2HG2 ILE 28 2HG2 ILE 28 -3.044 -6.161 -5.989 216 3HG2 ILE 28 3HG2 ILE 28 -1.717 -5.167 -6.630 217 1HD1 ILE 28 1HD1 ILE 28 -5.315 -3.224 -6.989 218 2HD1 ILE 28 2HD1 ILE 28 -4.872 -4.884 -6.556 219 3HD1 ILE 28 3HD1 ILE 28 -5.592 -3.805 -5.343 220 H ASN 29 H ASN 29 -1.307 -4.768 -2.223 221 HA ASN 29 HA ASN 29 -0.858 -7.566 -2.138 222 1HB ASN 29 1HB ASN 29 0.640 -5.462 -1.415 223 2HB ASN 29 2HB ASN 29 0.045 -5.897 0.187 224 1HD2 ASN 29 1HD2 ASN 29 1.621 -7.184 1.234 225 2HD2 ASN 29 2HD2 ASN 29 2.550 -8.391 0.336 226 H MET 30 H MET 30 -2.810 -5.536 0.026 227 HA MET 30 HA MET 30 -3.555 -7.618 1.867 228 1HB MET 30 1HB MET 30 -4.147 -4.785 1.434 229 2HB MET 30 2HB MET 30 -5.578 -5.679 1.910 230 1HG MET 30 1HG MET 30 -4.593 -6.438 3.925 231 2HG MET 30 2HG MET 30 -2.961 -6.054 3.377 232 1HE MET 30 1HE MET 30 -6.022 -2.824 3.723 233 2HE MET 30 2HE MET 30 -6.374 -4.562 3.667 234 H LEU 31 H LEU 31 -5.173 -6.403 -1.117 235 HA LEU 31 HA LEU 31 -7.472 -8.098 -0.871 236 1HB LEU 31 1HB LEU 31 -6.091 -6.505 -3.052 237 2HB LEU 31 2HB LEU 31 -7.453 -7.527 -3.439 238 HG LEU 31 HG LEU 31 -7.613 -5.329 -1.339 239 1HD1 LEU 31 1HD1 LEU 31 -9.014 -4.355 -3.441 240 2HD1 LEU 31 2HD1 LEU 31 -7.281 -4.054 -3.189 241 3HD1 LEU 31 3HD1 LEU 31 -7.811 -5.294 -4.335 242 1HD2 LEU 31 1HD2 LEU 31 -9.691 -7.067 -2.723 243 2HD2 LEU 31 2HD2 LEU 31 -9.364 -6.915 -0.980 244 3HD2 LEU 31 3HD2 LEU 31 -10.088 -5.568 -1.850 245 H THR 32 H THR 32 -4.255 -8.633 -2.107 246 HA THR 32 HA THR 32 -5.024 -11.368 -3.018 247 HB THR 32 HB THR 32 -3.712 -9.563 -4.396 248 HG1 THR 32 1HG THR 32 -4.254 -11.635 -5.062 249 1HG2 THR 32 1HG2 THR 32 -1.400 -9.550 -4.312 250 2HG2 THR 32 2HG2 THR 32 -1.791 -9.586 -2.583 251 3HG2 THR 32 3HG2 THR 32 -1.303 -11.079 -3.418 252 H ARG 33 H ARG 33 -3.784 -9.983 -0.265 253 HA ARG 33 HA ARG 33 -1.876 -11.762 0.765 254 1HB ARG 33 1HB ARG 33 -3.713 -9.742 1.786 255 2HB ARG 33 2HB ARG 33 -3.623 -11.040 2.921 256 1HG ARG 33 1HG ARG 33 -1.018 -9.913 1.895 257 2HG ARG 33 2HG ARG 33 -2.009 -8.915 2.955 258 1HD ARG 33 1HD ARG 33 -0.609 -10.031 4.455 259 2HD ARG 33 2HD ARG 33 -2.139 -10.880 4.573 260 HE ARG 33 HE ARG 33 -1.204 -12.780 3.595 261 1HH1 ARG 33 2HH2 ARG 33 1.058 -10.155 3.239 262 2HH1 ARG 33 1HH2 ARG 33 2.281 -11.161 2.492 263 1HH2 ARG 33 2HH1 ARG 33 0.484 -14.086 2.911 264 2HH2 ARG 33 1HH1 ARG 33 2.037 -13.395 2.562 265 HA PRO 34 HA PRO 34 -5.203 -14.729 2.356 266 1HB PRO 34 1HB PRO 34 -7.853 -14.474 1.681 267 2HB PRO 34 2HB PRO 34 -7.096 -13.713 3.109 268 1HG PRO 34 1HG PRO 34 -7.881 -12.449 0.504 269 2HG PRO 34 2HG PRO 34 -7.839 -11.737 2.149 270 1HD PRO 34 1HD PRO 34 -5.905 -11.446 0.126 271 2HD PRO 34 2HD PRO 34 -5.700 -11.034 1.850 272 H ARG 35 H ARG 35 -4.260 -16.194 1.058 273 HA ARG 35 HA ARG 35 -5.735 -17.339 -1.146 274 1HB ARG 35 1HB ARG 35 -3.546 -15.457 -1.739 275 2HB ARG 35 2HB ARG 35 -3.207 -17.054 -2.383 276 1HG ARG 35 1HG ARG 35 -5.410 -17.118 -3.491 277 2HG ARG 35 2HG ARG 35 -5.757 -15.493 -2.919 278 1HD ARG 35 1HD ARG 35 -4.569 -14.539 -4.557 279 2HD ARG 35 2HD ARG 35 -3.146 -15.502 -4.212 280 HE ARG 35 HE ARG 35 -5.110 -15.942 -6.304 281 1HH1 ARG 35 2HH2 ARG 35 -2.755 -17.634 -4.352 282 2HH1 ARG 35 1HH2 ARG 35 -2.600 -18.979 -5.446 283 1HH2 ARG 35 2HH1 ARG 35 -5.011 -17.757 -7.645 284 2HH2 ARG 35 1HH1 ARG 35 -3.906 -19.043 -7.273 285 H TYR 36 H TYR 36 -5.790 -19.026 0.328 286 HA TYR 36 HA TYR 36 -3.296 -20.650 0.459 287 1HB TYR 36 1HB TYR 36 -4.223 -19.334 2.641 288 2HB TYR 36 2HB TYR 36 -5.207 -20.777 2.766 289 HD1 TYR 36 1HD TYR 36 -1.873 -19.311 3.047 290 HD2 TYR 36 2HD TYR 36 -4.057 -23.032 3.096 291 HE1 TYR 36 1HE TYR 36 0.072 -20.444 4.117 292 HE2 TYR 36 2HE TYR 36 -2.089 -24.172 4.116 293 HH TYR 36 HH TYR 36 -0.039 -23.191 5.688 294 1HN NH2 37 1HN NH2 37 -3.700 -23.043 0.747 295 2HN NH2 37 2HN NH2 37 -5.213 -23.619 0.032 Start of MODEL 18 1 1H ALA 1 1H ALA 1 -26.563 15.885 3.033 2 2H ALA 1 2H ALA 1 -25.612 15.222 1.849 3 3H ALA 1 3H ALA 1 -24.933 15.790 3.238 4 HA ALA 1 HA ALA 1 -25.969 17.227 0.959 5 1HB ALA 1 1HB ALA 1 -26.386 18.082 3.770 6 2HB ALA 1 2HB ALA 1 -25.701 19.302 2.679 7 3HB ALA 1 3HB ALA 1 -27.234 18.518 2.277 8 HA PRO 2 HA PRO 2 -21.634 18.803 1.807 9 1HB PRO 2 1HB PRO 2 -20.171 18.059 4.038 10 2HB PRO 2 2HB PRO 2 -21.225 19.495 3.938 11 1HG PRO 2 1HG PRO 2 -21.727 16.900 5.329 12 2HG PRO 2 2HG PRO 2 -22.346 18.535 5.703 13 1HD PRO 2 1HD PRO 2 -23.714 16.456 4.359 14 2HD PRO 2 2HD PRO 2 -24.218 18.170 4.469 15 H LEU 3 H LEU 3 -21.633 15.577 3.410 16 HA LEU 3 HA LEU 3 -19.529 14.526 1.655 17 1HB LEU 3 1HB LEU 3 -21.231 13.421 3.908 18 2HB LEU 3 2HB LEU 3 -20.187 12.375 2.960 19 HG LEU 3 HG LEU 3 -18.920 14.886 4.029 20 1HD1 LEU 3 1HD1 LEU 3 -18.556 13.984 6.242 21 2HD1 LEU 3 2HD1 LEU 3 -20.295 14.128 5.939 22 3HD1 LEU 3 3HD1 LEU 3 -19.513 12.532 5.854 23 1HD2 LEU 3 1HD2 LEU 3 -17.950 12.568 2.790 24 2HD2 LEU 3 2HD2 LEU 3 -17.002 13.774 3.660 25 3HD2 LEU 3 3HD2 LEU 3 -17.557 12.315 4.500 26 H GLU 4 H GLU 4 -20.600 15.011 -0.351 27 HA GLU 4 HA GLU 4 -22.891 13.283 -1.067 28 1HB GLU 4 1HB GLU 4 -21.422 15.516 -2.469 29 2HB GLU 4 2HB GLU 4 -22.500 14.445 -3.356 30 1HG GLU 4 1HG GLU 4 -23.765 15.397 -0.885 31 2HG GLU 4 2HG GLU 4 -23.217 16.737 -1.865 32 HA PRO 5 HA PRO 5 -20.370 10.155 -2.949 33 1HB PRO 5 1HB PRO 5 -22.172 8.942 -4.629 34 2HB PRO 5 2HB PRO 5 -22.192 8.790 -2.856 35 1HG PRO 5 1HG PRO 5 -23.949 10.477 -4.618 36 2HG PRO 5 2HG PRO 5 -24.339 9.657 -3.067 37 1HD PRO 5 1HD PRO 5 -23.692 12.390 -3.418 38 2HD PRO 5 2HD PRO 5 -23.709 11.495 -1.864 39 H VAL 6 H VAL 6 -18.878 11.475 -3.996 40 HA VAL 6 HA VAL 6 -18.893 11.222 -6.882 41 HB VAL 6 HB VAL 6 -20.097 13.388 -6.436 42 1HG1 VAL 6 1HG1 VAL 6 -18.763 15.373 -5.744 43 2HG1 VAL 6 2HG1 VAL 6 -19.001 14.199 -4.437 44 3HG1 VAL 6 3HG1 VAL 6 -17.434 14.306 -5.265 45 1HG2 VAL 6 1HG2 VAL 6 -19.238 14.442 -8.248 46 2HG2 VAL 6 2HG2 VAL 6 -17.546 14.139 -7.815 47 3HG2 VAL 6 3HG2 VAL 6 -18.560 12.827 -8.484 48 H TYR 7 H TYR 7 -16.666 12.053 -7.689 49 HA TYR 7 HA TYR 7 -14.458 10.844 -6.701 50 1HB TYR 7 1HB TYR 7 -14.969 13.203 -8.416 51 2HB TYR 7 2HB TYR 7 -13.379 13.172 -7.702 52 HD1 TYR 7 1HD TYR 7 -15.179 12.099 -10.522 53 HD2 TYR 7 2HD TYR 7 -12.090 10.867 -7.778 54 HE1 TYR 7 1HE TYR 7 -14.249 10.548 -12.242 55 HE2 TYR 7 2HE TYR 7 -11.182 9.309 -9.490 56 HH TYR 7 HH TYR 7 -11.157 9.062 -11.933 57 HA PRO 8 HA PRO 8 -14.066 13.288 -2.859 58 1HB PRO 8 1HB PRO 8 -13.008 11.312 -1.252 59 2HB PRO 8 2HB PRO 8 -14.751 11.525 -1.575 60 1HG PRO 8 1HG PRO 8 -12.893 9.451 -2.648 61 2HG PRO 8 2HG PRO 8 -14.663 9.399 -2.430 62 1HD PRO 8 1HD PRO 8 -13.212 9.909 -4.845 63 2HD PRO 8 2HD PRO 8 -14.967 9.965 -4.603 64 H GLY 9 H GLY 9 -11.814 11.878 -4.894 65 1HA GLY 9 1HA GLY 9 -9.417 13.077 -3.578 66 2HA GLY 9 2HA GLY 9 -9.392 11.922 -4.924 67 H ASP 10 H ASP 10 -9.137 12.752 -6.892 68 HA ASP 10 HA ASP 10 -8.822 14.164 -8.616 69 1HB ASP 10 1HB ASP 10 -11.419 14.355 -8.096 70 2HB ASP 10 2HB ASP 10 -11.022 16.016 -7.706 71 H ASN 11 H ASN 11 -6.790 14.995 -8.264 72 HA ASN 11 HA ASN 11 -5.086 16.336 -7.568 73 1HB ASN 11 1HB ASN 11 -7.298 18.261 -8.130 74 2HB ASN 11 2HB ASN 11 -5.996 18.867 -7.132 75 1HD2 ASN 11 1HD2 ASN 11 -5.627 20.345 -8.827 76 2HD2 ASN 11 2HD2 ASN 11 -4.774 19.791 -10.285 77 H ALA 12 H ALA 12 -4.440 15.457 -5.658 78 HA ALA 12 HA ALA 12 -5.561 16.671 -3.173 79 1HB ALA 12 1HB ALA 12 -5.025 13.879 -3.879 80 2HB ALA 12 2HB ALA 12 -4.235 14.373 -2.367 81 3HB ALA 12 3HB ALA 12 -5.982 14.576 -2.571 82 H THR 13 H THR 13 -3.894 16.432 -1.367 83 HA THR 13 HA THR 13 -1.813 18.334 -2.038 84 HB THR 13 HB THR 13 -1.535 18.645 0.247 85 HG1 THR 13 1HG THR 13 -2.692 16.167 0.866 86 1HG2 THR 13 1HG2 THR 13 -3.637 18.904 1.231 87 2HG2 THR 13 2HG2 THR 13 -4.019 18.927 -0.498 88 3HG2 THR 13 3HG2 THR 13 -4.315 17.463 0.457 89 HA PRO 14 HA PRO 14 1.583 15.533 -2.529 90 1HB PRO 14 1HB PRO 14 3.719 16.844 -1.330 91 2HB PRO 14 2HB PRO 14 3.047 17.204 -2.945 92 1HG PRO 14 1HG PRO 14 2.717 18.726 -0.402 93 2HG PRO 14 2HG PRO 14 2.633 19.299 -2.090 94 1HD PRO 14 1HD PRO 14 0.473 18.724 -0.356 95 2HD PRO 14 2HD PRO 14 0.355 19.045 -2.109 96 H GLU 15 H GLU 15 0.399 16.231 0.602 97 HA GLU 15 HA GLU 15 1.986 14.055 1.854 98 1HB GLU 15 1HB GLU 15 1.288 16.653 2.746 99 2HB GLU 15 2HB GLU 15 0.095 15.636 3.524 100 1HG GLU 15 1HG GLU 15 1.818 15.777 5.084 101 2HG GLU 15 2HG GLU 15 2.076 14.199 4.344 102 H GLN 16 H GLN 16 -1.022 14.598 0.420 103 HA GLN 16 HA GLN 16 -2.286 12.306 1.875 104 1HB GLN 16 1HB GLN 16 -3.431 14.574 1.812 105 2HB GLN 16 2HB GLN 16 -3.701 14.307 0.092 106 1HG GLN 16 1HG GLN 16 -5.532 13.071 0.553 107 2HG GLN 16 2HG GLN 16 -4.572 11.938 1.490 108 1HE2 GLN 16 1HE2 GLN 16 -5.818 11.561 3.356 109 2HE2 GLN 16 2HE2 GLN 16 -6.445 12.888 4.319 110 H MET 17 H MET 17 -1.184 13.414 -1.336 111 HA MET 17 HA MET 17 -2.278 11.220 -2.855 112 1HB MET 17 1HB MET 17 -0.326 13.504 -3.232 113 2HB MET 17 2HB MET 17 -0.267 12.175 -4.353 114 1HG MET 17 1HG MET 17 -2.986 13.179 -3.745 115 2HG MET 17 2HG MET 17 -1.952 14.298 -4.627 116 1HE MET 17 1HE MET 17 -2.038 13.250 -8.104 117 2HE MET 17 2HE MET 17 -3.221 14.247 -7.226 118 H ALA 18 H ALA 18 0.889 11.916 -1.218 119 HA ALA 18 HA ALA 18 2.137 9.556 -2.259 120 1HB ALA 18 1HB ALA 18 3.155 11.709 -1.133 121 2HB ALA 18 2HB ALA 18 2.869 10.844 0.391 122 3HB ALA 18 3HB ALA 18 3.924 10.138 -0.849 123 H ARG 19 H ARG 19 -0.015 10.176 0.361 124 HA ARG 19 HA ARG 19 0.349 7.561 1.651 125 1HB ARG 19 1HB ARG 19 -0.620 10.056 2.476 126 2HB ARG 19 2HB ARG 19 -2.096 9.107 2.363 127 1HG ARG 19 1HG ARG 19 -1.524 7.740 4.109 128 2HG ARG 19 2HG ARG 19 0.205 7.763 3.757 129 1HD ARG 19 1HD ARG 19 0.617 9.726 4.908 130 2HD ARG 19 2HD ARG 19 -1.021 10.334 4.696 131 HE ARG 19 HE ARG 19 -1.664 9.374 6.631 132 1HH1 ARG 19 2HH2 ARG 19 1.297 7.759 5.774 133 2HH1 ARG 19 1HH2 ARG 19 1.298 6.724 7.184 134 1HH2 ARG 19 2HH1 ARG 19 -1.676 8.057 8.421 135 2HH2 ARG 19 1HH1 ARG 19 -0.339 6.977 8.710 136 H TYR 20 H TYR 20 -1.936 9.010 -0.602 137 HA TYR 20 HA TYR 20 -3.833 6.894 -0.769 138 1HB TYR 20 1HB TYR 20 -4.232 9.136 -1.639 139 2HB TYR 20 2HB TYR 20 -2.903 8.998 -2.767 140 HD1 TYR 20 1HD TYR 20 -6.124 7.275 -1.884 141 HD2 TYR 20 2HD TYR 20 -3.304 8.341 -4.978 142 HE1 TYR 20 1HE TYR 20 -7.621 6.276 -3.616 143 HE2 TYR 20 2HE TYR 20 -4.799 7.328 -6.691 144 HH TYR 20 HH TYR 20 -6.561 5.597 -6.766 145 H TYR 21 H TYR 21 -1.118 7.629 -2.983 146 HA TYR 21 HA TYR 21 -1.307 5.318 -4.614 147 1HB TYR 21 1HB TYR 21 0.082 7.230 -5.169 148 2HB TYR 21 2HB TYR 21 1.119 6.949 -3.777 149 HD1 TYR 21 1HD TYR 21 2.547 4.830 -3.674 150 HD2 TYR 21 2HD TYR 21 0.526 6.121 -7.268 151 HE1 TYR 21 1HE TYR 21 3.906 3.243 -5.013 152 HE2 TYR 21 2HE TYR 21 1.932 4.572 -8.604 153 HH TYR 21 HH TYR 21 3.474 2.851 -8.498 154 H SER 22 H SER 22 0.623 5.740 -1.635 155 HA SER 22 HA SER 22 1.744 3.110 -1.519 156 1HB SER 22 1HB SER 22 2.588 4.970 -0.179 157 2HB SER 22 2HB SER 22 1.039 5.098 0.676 158 HG SER 22 HG SER 22 2.653 3.910 1.821 159 H ALA 23 H ALA 23 -1.349 4.414 -0.238 160 HA ALA 23 HA ALA 23 -2.218 2.000 0.983 161 1HB ALA 23 1HB ALA 23 -3.268 4.382 1.156 162 2HB ALA 23 2HB ALA 23 -4.119 3.951 -0.346 163 3HB ALA 23 3HB ALA 23 -4.348 2.985 1.104 164 H LEU 24 H LEU 24 -2.418 3.114 -2.438 165 HA LEU 24 HA LEU 24 -4.057 0.952 -3.307 166 1HB LEU 24 1HB LEU 24 -2.908 3.168 -4.552 167 2HB LEU 24 2HB LEU 24 -1.941 1.866 -5.197 168 HG LEU 24 HG LEU 24 -4.798 2.587 -5.642 169 1HD1 LEU 24 1HD1 LEU 24 -2.442 2.397 -7.237 170 2HD1 LEU 24 2HD1 LEU 24 -3.532 1.147 -7.832 171 3HD1 LEU 24 3HD1 LEU 24 -4.074 2.833 -7.739 172 1HD2 LEU 24 1HD2 LEU 24 -3.973 -0.283 -5.490 173 2HD2 LEU 24 2HD2 LEU 24 -5.467 0.490 -4.941 174 3HD2 LEU 24 3HD2 LEU 24 -5.200 0.222 -6.666 175 H ARG 25 H ARG 25 -0.449 1.263 -3.322 176 HA ARG 25 HA ARG 25 0.069 -1.339 -4.287 177 1HB ARG 25 1HB ARG 25 1.628 0.824 -3.141 178 2HB ARG 25 2HB ARG 25 2.070 -0.642 -2.296 179 1HG ARG 25 1HG ARG 25 2.232 -0.092 -5.271 180 2HG ARG 25 2HG ARG 25 3.567 -0.370 -4.160 181 1HD ARG 25 1HD ARG 25 1.798 -2.689 -4.096 182 2HD ARG 25 2HD ARG 25 2.109 -2.239 -5.777 183 HE ARG 25 HE ARG 25 4.505 -2.374 -4.115 184 1HH1 ARG 25 2HH2 ARG 25 2.292 -4.306 -5.984 185 2HH1 ARG 25 1HH2 ARG 25 3.450 -5.555 -6.341 186 1HH2 ARG 25 2HH1 ARG 25 6.011 -4.008 -4.561 187 2HH2 ARG 25 1HH1 ARG 25 5.550 -5.342 -5.569 188 H ARG 26 H ARG 26 -0.471 -0.264 -0.951 189 HA ARG 26 HA ARG 26 -0.089 -2.880 0.208 190 1HB ARG 26 1HB ARG 26 0.027 -0.537 1.320 191 2HB ARG 26 2HB ARG 26 -1.742 -0.638 1.428 192 1HG ARG 26 1HG ARG 26 -1.586 -2.706 2.725 193 2HG ARG 26 2HG ARG 26 0.169 -2.779 2.498 194 1HD ARG 26 1HD ARG 26 0.612 -1.231 4.079 195 2HD ARG 26 2HD ARG 26 -0.748 -0.198 3.610 196 HE ARG 26 HE ARG 26 -1.787 -2.515 4.872 197 1HH1 ARG 26 2HH2 ARG 26 0.026 0.343 5.748 198 2HH1 ARG 26 1HH2 ARG 26 -0.589 0.378 7.383 199 1HH2 ARG 26 2HH1 ARG 26 -2.649 -2.363 6.973 200 2HH2 ARG 26 1HH1 ARG 26 -2.081 -1.113 8.038 201 H TYR 27 H TYR 27 -3.087 -1.057 -0.557 202 HA TYR 27 HA TYR 27 -5.009 -2.962 0.169 203 1HB TYR 27 1HB TYR 27 -5.501 -0.615 -0.434 204 2HB TYR 27 2HB TYR 27 -4.981 -0.907 -2.091 205 HD1 TYR 27 1HD TYR 27 -7.645 -1.523 0.405 206 HD2 TYR 27 2HD TYR 27 -6.432 -1.991 -3.706 207 HE1 TYR 27 1HE TYR 27 -9.964 -2.192 -0.197 208 HE2 TYR 27 2HE TYR 27 -8.755 -2.653 -4.318 209 HH TYR 27 HH TYR 27 -11.246 -3.209 -1.850 210 H ILE 28 H ILE 28 -3.045 -2.796 -2.797 211 HA ILE 28 HA ILE 28 -4.362 -5.093 -4.013 212 HB ILE 28 HB ILE 28 -1.756 -3.676 -4.571 213 2HG1 ILE 28 2HG1 ILE 28 -4.059 -2.512 -4.942 214 1HG2 ILE 28 1HG2 ILE 28 -1.667 -4.925 -6.690 215 2HG2 ILE 28 2HG2 ILE 28 -1.668 -6.073 -5.371 216 3HG2 ILE 28 3HG2 ILE 28 -3.162 -5.781 -6.286 217 1HD1 ILE 28 1HD1 ILE 28 -2.257 -2.930 -7.364 218 2HD1 ILE 28 2HD1 ILE 28 -3.531 -1.721 -7.226 219 3HD1 ILE 28 3HD1 ILE 28 -2.128 -1.652 -6.137 220 H ASN 29 H ASN 29 -1.357 -4.680 -2.075 221 HA ASN 29 HA ASN 29 -0.544 -7.421 -2.155 222 1HB ASN 29 1HB ASN 29 0.529 -5.040 -1.197 223 2HB ASN 29 2HB ASN 29 0.106 -5.849 0.299 224 1HD2 ASN 29 1HD2 ASN 29 2.268 -6.257 0.971 225 2HD2 ASN 29 2HD2 ASN 29 3.308 -7.305 0.033 226 H MET 30 H MET 30 -2.898 -5.748 -0.118 227 HA MET 30 HA MET 30 -3.304 -8.109 1.605 228 1HB MET 30 1HB MET 30 -4.895 -6.629 2.783 229 2HB MET 30 2HB MET 30 -3.256 -5.971 2.696 230 1HG MET 30 1HG MET 30 -3.984 -4.141 1.735 231 2HG MET 30 2HG MET 30 -4.875 -5.050 0.524 232 1HE MET 30 1HE MET 30 -6.993 -6.118 0.840 233 2HE MET 30 2HE MET 30 -7.682 -6.281 2.472 234 H LEU 31 H LEU 31 -4.921 -6.521 -1.159 235 HA LEU 31 HA LEU 31 -7.482 -7.633 -0.971 236 1HB LEU 31 1HB LEU 31 -7.416 -6.119 -2.669 237 2HB LEU 31 2HB LEU 31 -5.739 -6.478 -3.059 238 HG LEU 31 HG LEU 31 -6.222 -8.251 -4.431 239 1HD1 LEU 31 1HD1 LEU 31 -8.800 -8.434 -3.130 240 2HD1 LEU 31 2HD1 LEU 31 -9.050 -8.239 -4.867 241 3HD1 LEU 31 3HD1 LEU 31 -8.032 -9.553 -4.266 242 1HD2 LEU 31 1HD2 LEU 31 -7.288 -7.159 -6.263 243 2HD2 LEU 31 2HD2 LEU 31 -8.096 -6.005 -5.167 244 3HD2 LEU 31 3HD2 LEU 31 -6.324 -5.979 -5.361 245 H THR 32 H THR 32 -4.677 -8.856 -2.695 246 HA THR 32 HA THR 32 -5.946 -11.401 -3.366 247 HB THR 32 HB THR 32 -3.715 -12.068 -4.167 248 HG1 THR 32 1HG THR 32 -2.109 -10.290 -3.996 249 1HG2 THR 32 1HG2 THR 32 -4.099 -9.156 -4.962 250 2HG2 THR 32 2HG2 THR 32 -3.523 -10.512 -5.952 251 3HG2 THR 32 3HG2 THR 32 -5.228 -10.426 -5.484 252 H ARG 33 H ARG 33 -4.459 -10.186 -0.644 253 HA ARG 33 HA ARG 33 -3.896 -10.822 1.407 254 1HB ARG 33 1HB ARG 33 -6.056 -11.887 1.486 255 2HB ARG 33 2HB ARG 33 -5.463 -13.307 0.627 256 1HG ARG 33 1HG ARG 33 -3.878 -13.677 2.618 257 2HG ARG 33 2HG ARG 33 -4.874 -12.484 3.472 258 1HD ARG 33 1HD ARG 33 -6.823 -13.944 3.240 259 2HD ARG 33 2HD ARG 33 -5.955 -14.988 2.111 260 HE ARG 33 HE ARG 33 -4.919 -16.065 3.837 261 1HH1 ARG 33 2HH2 ARG 33 -6.162 -13.101 5.163 262 2HH1 ARG 33 1HH2 ARG 33 -5.627 -13.444 6.790 263 1HH2 ARG 33 2HH1 ARG 33 -4.240 -16.511 5.928 264 2HH2 ARG 33 1HH1 ARG 33 -4.618 -15.396 7.205 265 HA PRO 34 HA PRO 34 -0.144 -13.276 0.804 266 1HB PRO 34 1HB PRO 34 0.898 -13.278 3.332 267 2HB PRO 34 2HB PRO 34 0.938 -11.876 2.239 268 1HG PRO 34 1HG PRO 34 -0.881 -12.354 4.578 269 2HG PRO 34 2HG PRO 34 -0.176 -10.826 3.987 270 1HD PRO 34 1HD PRO 34 -2.769 -11.787 3.478 271 2HD PRO 34 2HD PRO 34 -1.966 -10.468 2.583 272 H ARG 35 H ARG 35 -2.252 -14.740 0.498 273 HA ARG 35 HA ARG 35 -2.530 -16.977 2.370 274 1HB ARG 35 1HB ARG 35 -4.341 -16.326 0.832 275 2HB ARG 35 2HB ARG 35 -3.334 -16.665 -0.573 276 1HG ARG 35 1HG ARG 35 -3.773 -18.873 1.435 277 2HG ARG 35 2HG ARG 35 -5.136 -18.409 0.427 278 1HD ARG 35 1HD ARG 35 -3.976 -18.903 -1.604 279 2HD ARG 35 2HD ARG 35 -2.439 -19.145 -0.793 280 HE ARG 35 HE ARG 35 -4.574 -21.055 -1.101 281 1HH1 ARG 35 2HH2 ARG 35 -1.898 -20.288 1.098 282 2HH1 ARG 35 1HH2 ARG 35 -1.839 -21.907 1.723 283 1HH2 ARG 35 2HH1 ARG 35 -4.439 -23.122 -0.215 284 2HH2 ARG 35 1HH1 ARG 35 -3.217 -23.450 0.985 285 H TYR 36 H TYR 36 -0.229 -16.074 0.017 286 HA TYR 36 HA TYR 36 0.836 -18.771 -0.496 287 1HB TYR 36 1HB TYR 36 1.347 -15.960 -1.468 288 2HB TYR 36 2HB TYR 36 2.656 -17.117 -1.571 289 HD1 TYR 36 1HD TYR 36 -0.955 -16.675 -2.565 290 HD2 TYR 36 2HD TYR 36 2.810 -18.646 -3.332 291 HE1 TYR 36 1HE TYR 36 -1.895 -17.665 -4.639 292 HE2 TYR 36 2HE TYR 36 1.860 -19.635 -5.411 293 HH TYR 36 HH TYR 36 -1.445 -18.937 -6.522 294 1HN NH2 37 1HN NH2 37 3.110 -19.370 0.036 295 2HN NH2 37 2HN NH2 37 3.785 -18.646 1.490 Start of MODEL 19 1 1H ALA 1 1H ALA 1 -23.199 1.675 -2.463 2 2H ALA 1 2H ALA 1 -23.356 2.362 -0.972 3 3H ALA 1 3H ALA 1 -24.612 1.535 -1.640 4 HA ALA 1 HA ALA 1 -23.790 3.534 -3.388 5 1HB ALA 1 1HB ALA 1 -25.904 2.894 -3.854 6 2HB ALA 1 2HB ALA 1 -26.359 2.631 -2.161 7 3HB ALA 1 3HB ALA 1 -26.295 4.281 -2.815 8 HA PRO 2 HA PRO 2 -24.199 6.911 -0.148 9 1HB PRO 2 1HB PRO 2 -24.798 6.427 2.491 10 2HB PRO 2 2HB PRO 2 -26.024 6.682 1.222 11 1HG PRO 2 1HG PRO 2 -25.154 4.116 2.509 12 2HG PRO 2 2HG PRO 2 -26.757 4.581 1.870 13 1HD PRO 2 1HD PRO 2 -24.814 2.986 0.577 14 2HD PRO 2 2HD PRO 2 -26.258 3.731 -0.185 15 H LEU 3 H LEU 3 -22.423 4.114 0.285 16 HA LEU 3 HA LEU 3 -20.456 5.070 2.209 17 1HB LEU 3 1HB LEU 3 -21.207 2.549 1.327 18 2HB LEU 3 2HB LEU 3 -19.836 2.871 0.269 19 HG LEU 3 HG LEU 3 -18.488 3.417 2.337 20 1HD1 LEU 3 1HD1 LEU 3 -21.061 3.277 3.626 21 2HD1 LEU 3 2HD1 LEU 3 -20.084 1.959 4.279 22 3HD1 LEU 3 3HD1 LEU 3 -19.477 3.617 4.351 23 1HD2 LEU 3 1HD2 LEU 3 -18.739 1.070 1.127 24 2HD2 LEU 3 2HD2 LEU 3 -17.839 1.237 2.638 25 3HD2 LEU 3 3HD2 LEU 3 -19.485 0.582 2.654 26 H GLU 4 H GLU 4 -18.358 5.707 1.652 27 HA GLU 4 HA GLU 4 -16.711 6.795 0.559 28 1HB GLU 4 1HB GLU 4 -17.144 4.916 -1.211 29 2HB GLU 4 2HB GLU 4 -17.801 6.232 -2.183 30 1HG GLU 4 1HG GLU 4 -15.485 7.408 -1.396 31 2HG GLU 4 2HG GLU 4 -15.001 5.729 -1.210 32 HA PRO 5 HA PRO 5 -19.508 10.433 0.172 33 1HB PRO 5 1HB PRO 5 -18.218 12.072 1.979 34 2HB PRO 5 2HB PRO 5 -19.508 10.910 2.387 35 1HG PRO 5 1HG PRO 5 -16.555 10.664 2.825 36 2HG PRO 5 2HG PRO 5 -17.904 9.968 3.768 37 1HD PRO 5 1HD PRO 5 -16.313 8.635 1.842 38 2HD PRO 5 2HD PRO 5 -17.865 8.046 2.514 39 H VAL 6 H VAL 6 -19.069 11.193 -1.775 40 HA VAL 6 HA VAL 6 -16.422 12.028 -2.639 41 HB VAL 6 HB VAL 6 -17.338 12.380 -4.784 42 1HG1 VAL 6 1HG1 VAL 6 -18.420 10.223 -5.279 43 2HG1 VAL 6 2HG1 VAL 6 -17.050 10.029 -4.169 44 3HG1 VAL 6 3HG1 VAL 6 -18.713 9.949 -3.557 45 1HG2 VAL 6 1HG2 VAL 6 -19.861 12.054 -5.215 46 2HG2 VAL 6 2HG2 VAL 6 -20.076 12.409 -3.488 47 3HG2 VAL 6 3HG2 VAL 6 -19.329 13.607 -4.568 48 H TYR 7 H TYR 7 -15.554 13.998 -2.413 49 HA TYR 7 HA TYR 7 -17.317 16.250 -1.582 50 1HB TYR 7 1HB TYR 7 -15.010 15.098 -0.350 51 2HB TYR 7 2HB TYR 7 -14.499 16.646 -0.989 52 HD1 TYR 7 1HD TYR 7 -17.419 15.141 0.874 53 HD2 TYR 7 2HD TYR 7 -14.747 18.503 0.437 54 HE1 TYR 7 1HE TYR 7 -18.483 16.247 2.837 55 HE2 TYR 7 2HE TYR 7 -15.830 19.617 2.375 56 HH TYR 7 HH TYR 7 -17.186 19.152 4.278 57 HA PRO 8 HA PRO 8 -15.789 18.450 -5.196 58 1HB PRO 8 1HB PRO 8 -16.298 21.056 -4.532 59 2HB PRO 8 2HB PRO 8 -17.574 19.870 -4.904 60 1HG PRO 8 1HG PRO 8 -16.668 20.860 -2.207 61 2HG PRO 8 2HG PRO 8 -18.319 20.461 -2.772 62 1HD PRO 8 1HD PRO 8 -16.628 18.799 -1.269 63 2HD PRO 8 2HD PRO 8 -18.063 18.255 -2.181 64 H GLY 9 H GLY 9 -13.812 17.444 -4.138 65 1HA GLY 9 1HA GLY 9 -11.578 19.225 -4.453 66 2HA GLY 9 2HA GLY 9 -11.714 18.651 -2.773 67 H ASP 10 H ASP 10 -11.116 16.601 -2.318 68 HA ASP 10 HA ASP 10 -9.904 14.710 -2.430 69 1HB ASP 10 1HB ASP 10 -11.813 13.822 -3.772 70 2HB ASP 10 2HB ASP 10 -10.957 14.281 -5.245 71 H ASN 11 H ASN 11 -7.920 13.739 -3.489 72 HA ASN 11 HA ASN 11 -5.710 14.119 -3.996 73 1HB ASN 11 1HB ASN 11 -6.758 13.487 -6.103 74 2HB ASN 11 2HB ASN 11 -7.121 15.188 -6.451 75 1HD2 ASN 11 1HD2 ASN 11 -5.882 14.632 -8.489 76 2HD2 ASN 11 2HD2 ASN 11 -4.120 14.817 -8.354 77 H ALA 12 H ALA 12 -5.009 15.605 -2.427 78 HA ALA 12 HA ALA 12 -4.063 18.118 -3.553 79 1HB ALA 12 1HB ALA 12 -4.951 19.488 -1.736 80 2HB ALA 12 2HB ALA 12 -6.325 18.623 -2.462 81 3HB ALA 12 3HB ALA 12 -5.628 18.059 -0.925 82 H THR 13 H THR 13 -2.319 18.916 -2.250 83 HA THR 13 HA THR 13 -0.342 18.777 -1.283 84 HB THR 13 HB THR 13 -1.679 19.172 0.663 85 HG1 THR 13 1HG THR 13 0.190 19.204 1.464 86 1HG2 THR 13 1HG2 THR 13 -1.625 16.178 1.033 87 2HG2 THR 13 2HG2 THR 13 -1.870 17.270 2.391 88 3HG2 THR 13 3HG2 THR 13 -3.049 17.236 1.071 89 HA PRO 14 HA PRO 14 1.611 14.990 -2.372 90 1HB PRO 14 1HB PRO 14 4.155 15.329 -1.322 91 2HB PRO 14 2HB PRO 14 3.560 15.995 -2.870 92 1HG PRO 14 1HG PRO 14 4.020 17.410 -0.296 93 2HG PRO 14 2HG PRO 14 4.024 18.056 -1.961 94 1HD PRO 14 1HD PRO 14 1.990 18.210 -0.024 95 2HD PRO 14 2HD PRO 14 1.801 18.690 -1.719 96 H GLU 15 H GLU 15 1.269 16.016 0.947 97 HA GLU 15 HA GLU 15 2.170 13.490 2.106 98 1HB GLU 15 1HB GLU 15 2.377 15.729 3.260 99 2HB GLU 15 2HB GLU 15 0.616 15.787 3.412 100 1HG GLU 15 1HG GLU 15 0.565 14.133 5.046 101 2HG GLU 15 2HG GLU 15 2.023 13.338 4.471 102 H GLN 16 H GLN 16 -0.696 14.456 0.601 103 HA GLN 16 HA GLN 16 -2.194 12.173 1.835 104 1HB GLN 16 1HB GLN 16 -3.151 14.703 1.422 105 2HB GLN 16 2HB GLN 16 -3.530 13.970 -0.131 106 1HG GLN 16 1HG GLN 16 -5.438 13.469 0.961 107 2HG GLN 16 2HG GLN 16 -4.516 12.029 1.418 108 1HE2 GLN 16 1HE2 GLN 16 -6.708 12.725 2.963 109 2HE2 GLN 16 2HE2 GLN 16 -6.112 13.449 4.463 110 H MET 17 H MET 17 -0.917 13.512 -1.239 111 HA MET 17 HA MET 17 -2.024 11.442 -2.932 112 1HB MET 17 1HB MET 17 -0.245 13.814 -3.161 113 2HB MET 17 2HB MET 17 0.213 12.505 -4.221 114 1HG MET 17 1HG MET 17 -2.707 13.236 -4.069 115 2HG MET 17 2HG MET 17 -1.629 14.349 -4.884 116 1HE MET 17 1HE MET 17 -0.689 14.240 -6.971 117 2HE MET 17 2HE MET 17 0.392 12.842 -6.804 118 H ALA 18 H ALA 18 1.209 11.854 -1.287 119 HA ALA 18 HA ALA 18 2.237 9.397 -2.385 120 1HB ALA 18 1HB ALA 18 3.685 11.161 -1.497 121 2HB ALA 18 2HB ALA 18 2.961 10.988 0.118 122 3HB ALA 18 3HB ALA 18 3.928 9.665 -0.569 123 H ARG 19 H ARG 19 0.037 10.117 0.182 124 HA ARG 19 HA ARG 19 0.388 7.517 1.500 125 1HB ARG 19 1HB ARG 19 -0.527 9.971 2.383 126 2HB ARG 19 2HB ARG 19 -2.047 9.119 2.195 127 1HG ARG 19 1HG ARG 19 -1.642 7.800 4.019 128 2HG ARG 19 2HG ARG 19 -0.005 7.422 3.521 129 1HD ARG 19 1HD ARG 19 0.373 8.571 5.497 130 2HD ARG 19 2HD ARG 19 0.660 9.798 4.273 131 HE ARG 19 HE ARG 19 -1.173 10.983 5.019 132 1HH1 ARG 19 2HH2 ARG 19 -1.378 7.770 6.367 133 2HH1 ARG 19 1HH2 ARG 19 -2.750 8.127 7.388 134 1HH2 ARG 19 2HH1 ARG 19 -2.898 11.462 6.428 135 2HH2 ARG 19 1HH1 ARG 19 -3.578 10.198 7.414 136 H TYR 20 H TYR 20 -2.135 9.021 -0.532 137 HA TYR 20 HA TYR 20 -3.971 6.894 -0.706 138 1HB TYR 20 1HB TYR 20 -3.164 9.298 -2.328 139 2HB TYR 20 2HB TYR 20 -4.064 8.070 -3.146 140 HD1 TYR 20 1HD TYR 20 -4.372 9.538 0.342 141 HD2 TYR 20 2HD TYR 20 -6.256 8.746 -3.458 142 HE1 TYR 20 1HE TYR 20 -6.474 10.592 1.151 143 HE2 TYR 20 2HE TYR 20 -8.347 9.832 -2.647 144 HH TYR 20 HH TYR 20 -9.205 11.204 -1.046 145 H TYR 21 H TYR 21 -1.123 7.624 -2.803 146 HA TYR 21 HA TYR 21 -1.377 5.335 -4.464 147 1HB TYR 21 1HB TYR 21 0.063 7.504 -4.645 148 2HB TYR 21 2HB TYR 21 1.270 6.622 -3.742 149 HD1 TYR 21 1HD TYR 21 1.688 4.075 -4.781 150 HD2 TYR 21 2HD TYR 21 0.223 7.506 -6.940 151 HE1 TYR 21 1HE TYR 21 2.422 3.055 -6.915 152 HE2 TYR 21 2HE TYR 21 1.007 6.494 -9.072 153 HH TYR 21 HH TYR 21 2.737 4.790 -9.783 154 H SER 22 H SER 22 0.520 5.788 -1.456 155 HA SER 22 HA SER 22 1.693 3.163 -1.377 156 1HB SER 22 1HB SER 22 2.457 5.073 -0.008 157 2HB SER 22 2HB SER 22 0.942 5.035 0.911 158 HG SER 22 HG SER 22 2.752 3.907 1.880 159 H ALA 23 H ALA 23 -1.412 4.428 -0.104 160 HA ALA 23 HA ALA 23 -2.328 1.998 1.044 161 1HB ALA 23 1HB ALA 23 -3.319 4.457 1.163 162 2HB ALA 23 2HB ALA 23 -4.230 3.933 -0.268 163 3HB ALA 23 3HB ALA 23 -4.397 3.053 1.249 164 H LEU 24 H LEU 24 -2.533 3.189 -2.354 165 HA LEU 24 HA LEU 24 -4.097 1.013 -3.329 166 1HB LEU 24 1HB LEU 24 -2.459 3.155 -4.503 167 2HB LEU 24 2HB LEU 24 -2.279 1.660 -5.408 168 HG LEU 24 HG LEU 24 -4.922 3.000 -4.756 169 1HD1 LEU 24 1HD1 LEU 24 -4.939 3.662 -7.097 170 2HD1 LEU 24 2HD1 LEU 24 -3.433 4.239 -6.369 171 3HD1 LEU 24 3HD1 LEU 24 -3.420 2.798 -7.406 172 1HD2 LEU 24 1HD2 LEU 24 -5.265 0.581 -5.070 173 2HD2 LEU 24 2HD2 LEU 24 -5.835 1.447 -6.502 174 3HD2 LEU 24 3HD2 LEU 24 -4.266 0.618 -6.533 175 H ARG 25 H ARG 25 -0.515 1.322 -3.168 176 HA ARG 25 HA ARG 25 0.018 -1.301 -4.164 177 1HB ARG 25 1HB ARG 25 1.640 0.775 -3.419 178 2HB ARG 25 2HB ARG 25 1.816 -0.229 -1.987 179 1HG ARG 25 1HG ARG 25 3.586 -0.725 -3.564 180 2HG ARG 25 2HG ARG 25 2.539 -2.153 -3.451 181 1HD ARG 25 1HD ARG 25 1.637 -1.826 -5.589 182 2HD ARG 25 2HD ARG 25 1.921 -0.083 -5.542 183 HE ARG 25 HE ARG 25 4.378 -1.648 -5.621 184 1HH1 ARG 25 2HH2 ARG 25 1.943 -0.089 -7.579 185 2HH1 ARG 25 1HH2 ARG 25 3.002 0.119 -8.952 186 1HH2 ARG 25 2HH1 ARG 25 5.717 -1.402 -7.447 187 2HH2 ARG 25 1HH1 ARG 25 5.087 -0.658 -8.873 188 H ARG 26 H ARG 26 -0.500 -0.230 -0.823 189 HA ARG 26 HA ARG 26 -0.214 -2.849 0.317 190 1HB ARG 26 1HB ARG 26 -0.236 -0.478 1.424 191 2HB ARG 26 2HB ARG 26 -1.984 -0.725 1.566 192 1HG ARG 26 1HG ARG 26 -1.678 -2.727 2.901 193 2HG ARG 26 2HG ARG 26 0.043 -2.807 2.517 194 1HD ARG 26 1HD ARG 26 -1.274 -0.592 4.123 195 2HD ARG 26 2HD ARG 26 -0.375 -1.943 4.818 196 HE ARG 26 HE ARG 26 0.701 0.436 3.491 197 1HH1 ARG 26 2HH2 ARG 26 1.521 -2.848 4.326 198 2HH1 ARG 26 1HH2 ARG 26 3.231 -2.604 4.080 199 1HH2 ARG 26 2HH1 ARG 26 2.895 0.726 3.196 200 2HH2 ARG 26 1HH1 ARG 26 3.988 -0.574 3.504 201 H TYR 27 H TYR 27 -3.180 -1.082 -0.647 202 HA TYR 27 HA TYR 27 -5.071 -3.049 0.018 203 1HB TYR 27 1HB TYR 27 -5.522 -0.680 -0.652 204 2HB TYR 27 2HB TYR 27 -5.025 -1.044 -2.296 205 HD1 TYR 27 1HD TYR 27 -6.873 -1.030 -3.763 206 HD2 TYR 27 2HD TYR 27 -7.368 -2.550 0.240 207 HE1 TYR 27 1HE TYR 27 -9.291 -1.397 -4.200 208 HE2 TYR 27 2HE TYR 27 -9.769 -2.967 -0.212 209 HH TYR 27 HH TYR 27 -11.360 -2.136 -3.289 210 H ILE 28 H ILE 28 -3.190 -2.695 -3.035 211 HA ILE 28 HA ILE 28 -4.404 -5.044 -4.218 212 HB ILE 28 HB ILE 28 -1.810 -3.570 -4.816 213 2HG1 ILE 28 2HG1 ILE 28 -4.152 -2.370 -5.061 214 1HG2 ILE 28 1HG2 ILE 28 -3.110 -5.963 -6.097 215 2HG2 ILE 28 2HG2 ILE 28 -2.437 -4.755 -7.187 216 3HG2 ILE 28 3HG2 ILE 28 -1.390 -5.519 -5.976 217 1HD1 ILE 28 1HD1 ILE 28 -2.193 -2.541 -7.382 218 2HD1 ILE 28 2HD1 ILE 28 -3.522 -1.372 -7.250 219 3HD1 ILE 28 3HD1 ILE 28 -2.206 -1.362 -6.057 220 H ASN 29 H ASN 29 -1.595 -4.615 -2.088 221 HA ASN 29 HA ASN 29 -0.661 -7.333 -2.249 222 1HB ASN 29 1HB ASN 29 0.559 -5.185 -1.419 223 2HB ASN 29 2HB ASN 29 -0.237 -5.486 0.128 224 1HD2 ASN 29 1HD2 ASN 29 2.263 -5.506 0.611 225 2HD2 ASN 29 2HD2 ASN 29 2.976 -7.125 0.473 226 H MET 30 H MET 30 -2.674 -5.658 0.253 227 HA MET 30 HA MET 30 -3.188 -7.998 1.812 228 1HB MET 30 1HB MET 30 -4.952 -6.560 2.852 229 2HB MET 30 2HB MET 30 -3.353 -5.809 2.805 230 1HG MET 30 1HG MET 30 -4.230 -4.068 1.766 231 2HG MET 30 2HG MET 30 -4.768 -5.111 0.472 232 1HE MET 30 1HE MET 30 -5.401 -3.185 3.490 233 2HE MET 30 2HE MET 30 -7.163 -3.139 3.732 234 H LEU 31 H LEU 31 -5.008 -6.570 -0.995 235 HA LEU 31 HA LEU 31 -7.207 -8.370 -0.814 236 1HB LEU 31 1HB LEU 31 -5.835 -6.808 -3.033 237 2HB LEU 31 2HB LEU 31 -7.144 -7.882 -3.407 238 HG LEU 31 HG LEU 31 -7.428 -5.643 -1.366 239 1HD1 LEU 31 1HD1 LEU 31 -8.176 -5.723 -4.325 240 2HD1 LEU 31 2HD1 LEU 31 -8.639 -4.452 -3.177 241 3HD1 LEU 31 3HD1 LEU 31 -6.935 -4.690 -3.579 242 1HD2 LEU 31 1HD2 LEU 31 -9.808 -6.684 -2.811 243 2HD2 LEU 31 2HD2 LEU 31 -9.088 -7.814 -1.655 244 3HD2 LEU 31 3HD2 LEU 31 -9.593 -6.208 -1.116 245 H THR 32 H THR 32 -3.919 -8.900 -1.710 246 HA THR 32 HA THR 32 -4.541 -11.587 -2.838 247 HB THR 32 HB THR 32 -1.886 -10.199 -3.205 248 HG1 THR 32 1HG THR 32 -3.256 -8.672 -4.056 249 1HG2 THR 32 1HG2 THR 32 -1.773 -11.571 -5.205 250 2HG2 THR 32 2HG2 THR 32 -2.276 -12.639 -3.891 251 3HG2 THR 32 3HG2 THR 32 -3.476 -12.051 -5.044 252 H ARG 33 H ARG 33 -4.324 -10.625 0.048 253 HA ARG 33 HA ARG 33 -1.984 -11.490 1.285 254 1HB ARG 33 1HB ARG 33 -3.343 -11.806 3.321 255 2HB ARG 33 2HB ARG 33 -3.748 -10.317 2.502 256 1HG ARG 33 1HG ARG 33 -5.849 -11.208 1.713 257 2HG ARG 33 2HG ARG 33 -5.374 -12.858 2.067 258 1HD ARG 33 1HD ARG 33 -5.606 -12.618 4.370 259 2HD ARG 33 2HD ARG 33 -5.458 -10.856 4.313 260 HE ARG 33 HE ARG 33 -7.792 -11.640 2.864 261 1HH1 ARG 33 2HH2 ARG 33 -6.662 -11.325 6.163 262 2HH1 ARG 33 1HH2 ARG 33 -8.252 -11.040 6.813 263 1HH2 ARG 33 2HH1 ARG 33 -9.836 -11.300 3.715 264 2HH2 ARG 33 1HH1 ARG 33 -10.042 -11.157 5.437 265 HA PRO 34 HA PRO 34 -2.125 -15.965 1.063 266 1HB PRO 34 1HB PRO 34 -0.615 -16.721 3.216 267 2HB PRO 34 2HB PRO 34 0.044 -15.957 1.751 268 1HG PRO 34 1HG PRO 34 -0.469 -14.707 4.433 269 2HG PRO 34 2HG PRO 34 0.840 -14.381 3.256 270 1HD PRO 34 1HD PRO 34 -1.524 -12.887 3.600 271 2HD PRO 34 2HD PRO 34 -0.425 -12.776 2.199 272 H ARG 35 H ARG 35 -4.509 -15.266 1.595 273 HA ARG 35 HA ARG 35 -5.567 -16.477 4.099 274 1HB ARG 35 1HB ARG 35 -6.628 -14.490 2.740 275 2HB ARG 35 2HB ARG 35 -7.152 -15.717 1.617 276 1HG ARG 35 1HG ARG 35 -9.026 -15.631 2.889 277 2HG ARG 35 2HG ARG 35 -8.191 -16.818 3.869 278 1HD ARG 35 1HD ARG 35 -7.585 -14.002 4.606 279 2HD ARG 35 2HD ARG 35 -9.288 -14.415 4.720 280 HE ARG 35 HE ARG 35 -8.865 -15.891 6.449 281 1HH1 ARG 35 2HH2 ARG 35 -5.772 -14.771 5.265 282 2HH1 ARG 35 1HH2 ARG 35 -4.897 -15.309 6.672 283 1HH2 ARG 35 2HH1 ARG 35 -7.724 -16.538 8.255 284 2HH2 ARG 35 1HH1 ARG 35 -6.029 -16.167 8.398 285 H TYR 36 H TYR 36 -4.769 -17.509 0.926 286 HA TYR 36 HA TYR 36 -6.338 -20.021 1.153 287 1HB TYR 36 1HB TYR 36 -5.281 -18.340 -1.065 288 2HB TYR 36 2HB TYR 36 -5.065 -20.046 -1.305 289 HD1 TYR 36 1HD TYR 36 -6.815 -21.376 -2.147 290 HD2 TYR 36 2HD TYR 36 -7.729 -17.550 -0.359 291 HE1 TYR 36 1HE TYR 36 -9.141 -21.554 -2.970 292 HE2 TYR 36 2HE TYR 36 -10.074 -17.739 -1.171 293 HH TYR 36 HH TYR 36 -11.145 -20.425 -3.252 294 1HN NH2 37 1HN NH2 37 -5.128 -22.090 0.360 295 2HN NH2 37 2HN NH2 37 -3.489 -22.217 1.012 Start of MODEL 20 1 1H ALA 1 1H ALA 1 -9.060 6.215 -20.465 2 2H ALA 1 2H ALA 1 -10.046 6.981 -19.394 3 3H ALA 1 3H ALA 1 -10.422 5.463 -19.919 4 HA ALA 1 HA ALA 1 -10.393 6.617 -22.233 5 1HB ALA 1 1HB ALA 1 -12.411 5.583 -20.651 6 2HB ALA 1 2HB ALA 1 -12.935 7.270 -20.828 7 3HB ALA 1 3HB ALA 1 -12.635 6.279 -22.264 8 HA PRO 2 HA PRO 2 -10.030 11.035 -21.726 9 1HB PRO 2 1HB PRO 2 -11.106 12.001 -24.045 10 2HB PRO 2 2HB PRO 2 -9.524 11.180 -23.955 11 1HG PRO 2 1HG PRO 2 -12.151 10.101 -24.935 12 2HG PRO 2 2HG PRO 2 -10.488 9.714 -25.481 13 1HD PRO 2 1HD PRO 2 -12.092 8.202 -23.700 14 2HD PRO 2 2HD PRO 2 -10.335 7.992 -23.965 15 H LEU 3 H LEU 3 -11.245 11.664 -20.067 16 HA LEU 3 HA LEU 3 -13.923 12.749 -20.620 17 1HB LEU 3 1HB LEU 3 -13.631 10.311 -19.255 18 2HB LEU 3 2HB LEU 3 -13.620 11.448 -17.933 19 HG LEU 3 HG LEU 3 -15.837 10.620 -18.296 20 1HD1 LEU 3 1HD1 LEU 3 -15.689 13.517 -19.221 21 2HD1 LEU 3 2HD1 LEU 3 -17.120 12.693 -18.575 22 3HD1 LEU 3 3HD1 LEU 3 -15.691 12.939 -17.539 23 1HD2 LEU 3 1HD2 LEU 3 -15.741 11.742 -21.124 24 2HD2 LEU 3 2HD2 LEU 3 -15.574 10.030 -20.686 25 3HD2 LEU 3 3HD2 LEU 3 -17.090 10.892 -20.347 26 H GLU 4 H GLU 4 -13.329 14.862 -20.461 27 HA GLU 4 HA GLU 4 -11.276 16.068 -19.154 28 1HB GLU 4 1HB GLU 4 -14.050 17.072 -19.769 29 2HB GLU 4 2HB GLU 4 -12.901 18.063 -18.876 30 1HG GLU 4 1HG GLU 4 -12.683 18.730 -21.120 31 2HG GLU 4 2HG GLU 4 -11.241 17.821 -20.700 32 HA PRO 5 HA PRO 5 -12.579 15.067 -14.922 33 1HB PRO 5 1HB PRO 5 -10.093 15.150 -13.715 34 2HB PRO 5 2HB PRO 5 -10.747 13.752 -14.610 35 1HG PRO 5 1HG PRO 5 -8.656 15.704 -15.464 36 2HG PRO 5 2HG PRO 5 -8.913 14.007 -15.968 37 1HD PRO 5 1HD PRO 5 -9.693 16.382 -17.365 38 2HD PRO 5 2HD PRO 5 -10.079 14.702 -17.795 39 H VAL 6 H VAL 6 -11.819 17.811 -16.316 40 HA VAL 6 HA VAL 6 -11.521 20.011 -15.885 41 HB VAL 6 HB VAL 6 -13.311 20.992 -14.547 42 1HG1 VAL 6 1HG1 VAL 6 -14.115 18.701 -16.378 43 2HG1 VAL 6 2HG1 VAL 6 -15.234 19.927 -15.790 44 3HG1 VAL 6 3HG1 VAL 6 -13.856 20.402 -16.799 45 1HG2 VAL 6 1HG2 VAL 6 -14.214 18.182 -13.808 46 2HG2 VAL 6 2HG2 VAL 6 -13.418 19.287 -12.678 47 3HG2 VAL 6 3HG2 VAL 6 -14.982 19.721 -13.375 48 H TYR 7 H TYR 7 -12.018 21.203 -13.113 49 HA TYR 7 HA TYR 7 -10.826 21.815 -11.281 50 1HB TYR 7 1HB TYR 7 -11.802 19.504 -10.900 51 2HB TYR 7 2HB TYR 7 -10.182 18.867 -11.104 52 HD1 TYR 7 1HD TYR 7 -12.304 21.190 -9.119 53 HD2 TYR 7 2HD TYR 7 -8.585 19.032 -9.292 54 HE1 TYR 7 1HE TYR 7 -11.857 21.783 -6.732 55 HE2 TYR 7 2HE TYR 7 -8.141 19.580 -6.905 56 HH TYR 7 HH TYR 7 -9.038 20.506 -4.990 57 HA PRO 8 HA PRO 8 -6.693 21.904 -13.336 58 1HB PRO 8 1HB PRO 8 -6.238 24.630 -13.124 59 2HB PRO 8 2HB PRO 8 -7.121 23.847 -14.461 60 1HG PRO 8 1HG PRO 8 -8.208 25.347 -12.099 61 2HG PRO 8 2HG PRO 8 -8.843 25.255 -13.772 62 1HD PRO 8 1HD PRO 8 -9.784 23.804 -11.560 63 2HD PRO 8 2HD PRO 8 -10.088 23.377 -13.268 64 H GLY 9 H GLY 9 -4.580 22.336 -12.503 65 1HA GLY 9 1HA GLY 9 -2.974 22.750 -10.814 66 2HA GLY 9 2HA GLY 9 -4.261 23.005 -9.635 67 H ASP 10 H ASP 10 -2.864 20.346 -11.732 68 HA ASP 10 HA ASP 10 -3.778 18.253 -9.966 69 1HB ASP 10 1HB ASP 10 -2.390 16.794 -11.328 70 2HB ASP 10 2HB ASP 10 -3.415 17.802 -12.343 71 H ASN 11 H ASN 11 -2.798 17.489 -8.299 72 HA ASN 11 HA ASN 11 -0.366 16.908 -7.450 73 1HB ASN 11 1HB ASN 11 -0.611 19.908 -7.189 74 2HB ASN 11 2HB ASN 11 0.132 19.037 -5.862 75 1HD2 ASN 11 1HD2 ASN 11 1.361 20.937 -7.795 76 2HD2 ASN 11 2HD2 ASN 11 2.757 19.996 -8.355 77 H ALA 12 H ALA 12 -3.375 18.362 -6.570 78 HA ALA 12 HA ALA 12 -4.703 18.309 -4.730 79 1HB ALA 12 1HB ALA 12 -3.470 15.553 -4.464 80 2HB ALA 12 2HB ALA 12 -4.937 16.078 -3.617 81 3HB ALA 12 3HB ALA 12 -4.917 15.981 -5.383 82 H THR 13 H THR 13 -4.397 17.257 -2.148 83 HA THR 13 HA THR 13 -2.653 19.209 -0.906 84 HB THR 13 HB THR 13 -4.665 18.820 0.172 85 HG1 THR 13 1HG THR 13 -3.322 19.072 1.762 86 1HG2 THR 13 1HG2 THR 13 -5.810 16.907 0.230 87 2HG2 THR 13 2HG2 THR 13 -4.474 16.048 -0.560 88 3HG2 THR 13 3HG2 THR 13 -4.560 16.154 1.203 89 HA PRO 14 HA PRO 14 0.963 16.608 -0.750 90 1HB PRO 14 1HB PRO 14 2.389 17.883 1.255 91 2HB PRO 14 2HB PRO 14 2.277 18.455 -0.426 92 1HG PRO 14 1HG PRO 14 0.877 19.468 2.018 93 2HG PRO 14 2HG PRO 14 1.380 20.357 0.549 94 1HD PRO 14 1HD PRO 14 -1.207 19.424 1.155 95 2HD PRO 14 2HD PRO 14 -0.661 19.961 -0.451 96 H GLU 15 H GLU 15 2.096 15.156 0.742 97 HA GLU 15 HA GLU 15 2.085 13.353 2.085 98 1HB GLU 15 1HB GLU 15 2.566 14.778 3.857 99 2HB GLU 15 2HB GLU 15 0.950 15.454 3.922 100 1HG GLU 15 1HG GLU 15 0.041 13.462 4.935 101 2HG GLU 15 2HG GLU 15 1.546 12.570 4.673 102 H GLN 16 H GLN 16 -0.867 14.467 0.953 103 HA GLN 16 HA GLN 16 -2.321 12.026 1.753 104 1HB GLN 16 1HB GLN 16 -3.264 14.359 1.777 105 2HB GLN 16 2HB GLN 16 -3.123 14.373 0.020 106 1HG GLN 16 1HG GLN 16 -5.176 13.527 -0.099 107 2HG GLN 16 2HG GLN 16 -4.577 12.013 0.561 108 1HE2 GLN 16 1HE2 GLN 16 -4.975 11.532 2.856 109 2HE2 GLN 16 2HE2 GLN 16 -6.117 12.582 3.715 110 H MET 17 H MET 17 -0.902 13.479 -1.230 111 HA MET 17 HA MET 17 -2.018 11.509 -3.029 112 1HB MET 17 1HB MET 17 -0.146 13.836 -3.119 113 2HB MET 17 2HB MET 17 0.231 12.562 -4.262 114 1HG MET 17 1HG MET 17 -2.532 13.742 -3.905 115 2HG MET 17 2HG MET 17 -1.369 14.336 -5.093 116 1HE MET 17 1HE MET 17 -0.843 13.394 -7.304 117 2HE MET 17 2HE MET 17 -0.037 12.007 -6.548 118 H ALA 18 H ALA 18 1.125 11.842 -1.344 119 HA ALA 18 HA ALA 18 2.216 9.419 -2.469 120 1HB ALA 18 1HB ALA 18 3.512 9.885 -0.014 121 2HB ALA 18 2HB ALA 18 4.014 10.485 -1.602 122 3HB ALA 18 3HB ALA 18 3.024 11.508 -0.542 123 H ARG 19 H ARG 19 -0.007 10.076 0.089 124 HA ARG 19 HA ARG 19 0.279 7.447 1.370 125 1HB ARG 19 1HB ARG 19 -0.515 9.731 2.430 126 2HB ARG 19 2HB ARG 19 -2.100 9.263 1.818 127 1HG ARG 19 1HG ARG 19 -2.163 8.333 3.924 128 2HG ARG 19 2HG ARG 19 -1.500 6.948 3.045 129 1HD ARG 19 1HD ARG 19 0.782 7.548 3.721 130 2HD ARG 19 2HD ARG 19 0.223 9.053 4.448 131 HE ARG 19 HE ARG 19 0.120 6.392 5.618 132 1HH1 ARG 19 2HH2 ARG 19 -1.333 9.572 5.778 133 2HH1 ARG 19 1HH2 ARG 19 -1.977 9.344 7.376 134 1HH2 ARG 19 2HH1 ARG 19 -0.731 6.098 7.659 135 2HH2 ARG 19 1HH1 ARG 19 -1.660 7.360 8.410 136 H TYR 20 H TYR 20 -2.205 9.039 -0.709 137 HA TYR 20 HA TYR 20 -4.042 6.971 -0.956 138 1HB TYR 20 1HB TYR 20 -3.109 9.327 -2.566 139 2HB TYR 20 2HB TYR 20 -3.962 8.112 -3.456 140 HD1 TYR 20 1HD TYR 20 -6.152 7.145 -2.058 141 HD2 TYR 20 2HD TYR 20 -4.513 11.135 -1.940 142 HE1 TYR 20 1HE TYR 20 -8.388 8.053 -1.449 143 HE2 TYR 20 2HE TYR 20 -6.754 12.036 -1.360 144 HH TYR 20 HH TYR 20 -9.080 11.496 -1.383 145 H TYR 21 H TYR 21 -1.118 7.537 -2.947 146 HA TYR 21 HA TYR 21 -1.415 5.184 -4.541 147 1HB TYR 21 1HB TYR 21 0.072 7.404 -4.708 148 2HB TYR 21 2HB TYR 21 1.284 6.396 -3.961 149 HD1 TYR 21 1HD TYR 21 -0.357 7.351 -6.989 150 HD2 TYR 21 2HD TYR 21 1.759 4.065 -5.152 151 HE1 TYR 21 1HE TYR 21 0.167 6.447 -9.233 152 HE2 TYR 21 2HE TYR 21 2.283 3.158 -7.432 153 HH TYR 21 HH TYR 21 1.307 4.879 -10.398 154 H SER 22 H SER 22 0.452 5.777 -1.535 155 HA SER 22 HA SER 22 1.740 3.215 -1.409 156 1HB SER 22 1HB SER 22 2.394 5.299 -0.140 157 2HB SER 22 2HB SER 22 0.991 5.038 0.911 158 HG SER 22 HG SER 22 3.263 3.366 0.546 159 H ALA 23 H ALA 23 -1.328 4.448 -0.037 160 HA ALA 23 HA ALA 23 -2.189 2.068 1.250 161 1HB ALA 23 1HB ALA 23 -4.450 3.093 1.045 162 2HB ALA 23 2HB ALA 23 -3.248 4.257 1.646 163 3HB ALA 23 3HB ALA 23 -3.794 4.327 -0.045 164 H LEU 24 H LEU 24 -2.693 3.217 -2.167 165 HA LEU 24 HA LEU 24 -4.165 0.957 -2.995 166 1HB LEU 24 1HB LEU 24 -2.771 3.152 -4.301 167 2HB LEU 24 2HB LEU 24 -2.410 1.660 -5.159 168 HG LEU 24 HG LEU 24 -5.199 2.677 -4.500 169 1HD1 LEU 24 1HD1 LEU 24 -4.130 4.104 -6.155 170 2HD1 LEU 24 2HD1 LEU 24 -3.568 2.704 -7.081 171 3HD1 LEU 24 3HD1 LEU 24 -5.294 3.061 -6.992 172 1HD2 LEU 24 1HD2 LEU 24 -6.104 0.944 -5.820 173 2HD2 LEU 24 2HD2 LEU 24 -4.534 0.511 -6.512 174 3HD2 LEU 24 3HD2 LEU 24 -4.912 0.103 -4.830 175 H ARG 25 H ARG 25 -0.593 1.341 -2.902 176 HA ARG 25 HA ARG 25 -0.002 -1.257 -3.909 177 1HB ARG 25 1HB ARG 25 1.562 0.851 -3.204 178 2HB ARG 25 2HB ARG 25 1.766 -0.103 -1.741 179 1HG ARG 25 1HG ARG 25 3.551 -0.617 -3.281 180 2HG ARG 25 2HG ARG 25 2.523 -2.056 -3.158 181 1HD ARG 25 1HD ARG 25 1.548 -1.682 -5.304 182 2HD ARG 25 2HD ARG 25 2.027 0.023 -5.305 183 HE ARG 25 HE ARG 25 4.248 -1.899 -5.339 184 1HH1 ARG 25 2HH2 ARG 25 2.063 -0.022 -7.356 185 2HH1 ARG 25 1HH2 ARG 25 3.177 0.053 -8.696 186 1HH2 ARG 25 2HH1 ARG 25 5.599 -1.907 -7.207 187 2HH2 ARG 25 1HH1 ARG 25 5.059 -1.009 -8.609 188 H ARG 26 H ARG 26 -0.342 -0.264 -0.510 189 HA ARG 26 HA ARG 26 0.000 -2.902 0.548 190 1HB ARG 26 1HB ARG 26 0.013 -0.480 1.652 191 2HB ARG 26 2HB ARG 26 -1.671 -0.831 1.990 192 1HG ARG 26 1HG ARG 26 0.477 -2.874 2.697 193 2HG ARG 26 2HG ARG 26 0.335 -1.421 3.655 194 1HD ARG 26 1HD ARG 26 -2.332 -2.520 3.390 195 2HD ARG 26 2HD ARG 26 -1.240 -3.833 3.794 196 HE ARG 26 HE ARG 26 -0.987 -2.973 5.913 197 1HH1 ARG 26 2HH2 ARG 26 -2.243 -0.391 3.940 198 2HH1 ARG 26 1HH2 ARG 26 -2.303 0.762 5.249 199 1HH2 ARG 26 2HH1 ARG 26 -1.006 -1.448 7.587 200 2HH2 ARG 26 1HH1 ARG 26 -1.584 0.160 7.271 201 H TYR 27 H TYR 27 -2.932 -1.141 -0.384 202 HA TYR 27 HA TYR 27 -4.873 -3.041 0.411 203 1HB TYR 27 1HB TYR 27 -5.310 -0.671 -0.199 204 2HB TYR 27 2HB TYR 27 -4.888 -1.018 -1.870 205 HD1 TYR 27 1HD TYR 27 -7.117 -2.546 0.761 206 HD2 TYR 27 2HD TYR 27 -6.756 -1.098 -3.290 207 HE1 TYR 27 1HE TYR 27 -9.526 -3.031 0.368 208 HE2 TYR 27 2HE TYR 27 -9.160 -1.539 -3.658 209 HH TYR 27 HH TYR 27 -11.185 -1.901 -2.504 210 H ILE 28 H ILE 28 -3.370 -2.565 -2.847 211 HA ILE 28 HA ILE 28 -4.550 -4.832 -4.100 212 HB ILE 28 HB ILE 28 -1.880 -3.468 -4.553 213 2HG1 ILE 28 2HG1 ILE 28 -4.111 -2.184 -4.954 214 1HG2 ILE 28 1HG2 ILE 28 -1.296 -5.061 -6.025 215 2HG2 ILE 28 2HG2 ILE 28 -2.753 -6.002 -5.679 216 3HG2 ILE 28 3HG2 ILE 28 -2.778 -4.805 -6.953 217 1HD1 ILE 28 1HD1 ILE 28 -1.966 -1.453 -5.955 218 2HD1 ILE 28 2HD1 ILE 28 -2.216 -2.566 -7.317 219 3HD1 ILE 28 3HD1 ILE 28 -3.326 -1.217 -7.076 220 H ASN 29 H ASN 29 -1.364 -4.593 -2.351 221 HA ASN 29 HA ASN 29 -0.728 -7.324 -2.527 222 1HB ASN 29 1HB ASN 29 0.766 -5.509 -1.699 223 2HB ASN 29 2HB ASN 29 -0.150 -5.468 -0.187 224 1HD2 ASN 29 1HD2 ASN 29 1.741 -6.095 1.083 225 2HD2 ASN 29 2HD2 ASN 29 2.323 -7.763 0.913 226 H MET 30 H MET 30 -2.662 -5.699 0.045 227 HA MET 30 HA MET 30 -3.243 -8.017 1.555 228 1HB MET 30 1HB MET 30 -3.632 -5.410 2.011 229 2HB MET 30 2HB MET 30 -5.231 -5.758 1.364 230 1HG MET 30 1HG MET 30 -5.201 -7.742 3.089 231 2HG MET 30 2HG MET 30 -3.809 -6.908 3.775 232 1HE MET 30 1HE MET 30 -7.396 -5.862 2.352 233 2HE MET 30 2HE MET 30 -7.526 -7.257 3.445 234 H LEU 31 H LEU 31 -5.073 -6.587 -1.210 235 HA LEU 31 HA LEU 31 -7.239 -8.442 -1.195 236 1HB LEU 31 1HB LEU 31 -5.958 -6.540 -3.196 237 2HB LEU 31 2HB LEU 31 -7.240 -7.605 -3.693 238 HG LEU 31 HG LEU 31 -7.563 -5.645 -1.388 239 1HD1 LEU 31 1HD1 LEU 31 -7.133 -4.256 -3.247 240 2HD1 LEU 31 2HD1 LEU 31 -7.978 -5.329 -4.390 241 3HD1 LEU 31 3HD1 LEU 31 -8.906 -4.384 -3.229 242 1HD2 LEU 31 1HD2 LEU 31 -9.666 -6.965 -3.155 243 2HD2 LEU 31 2HD2 LEU 31 -9.200 -7.591 -1.559 244 3HD2 LEU 31 3HD2 LEU 31 -9.929 -5.981 -1.695 245 H THR 32 H THR 32 -4.052 -8.497 -2.681 246 HA THR 32 HA THR 32 -4.552 -11.013 -4.085 247 HB THR 32 HB THR 32 -2.179 -11.040 -4.605 248 HG1 THR 32 1HG THR 32 -1.927 -9.320 -2.485 249 1HG2 THR 32 1HG2 THR 32 -3.228 -9.790 -6.210 250 2HG2 THR 32 2HG2 THR 32 -3.767 -8.523 -5.101 251 3HG2 THR 32 3HG2 THR 32 -2.072 -8.592 -5.599 252 H ARG 33 H ARG 33 -3.485 -10.184 -0.956 253 HA ARG 33 HA ARG 33 -2.924 -11.225 0.941 254 1HB ARG 33 1HB ARG 33 -4.919 -12.603 0.529 255 2HB ARG 33 2HB ARG 33 -3.984 -13.713 -0.454 256 1HG ARG 33 1HG ARG 33 -4.158 -14.893 1.498 257 2HG ARG 33 2HG ARG 33 -2.570 -14.178 1.679 258 1HD ARG 33 1HD ARG 33 -3.633 -13.881 3.773 259 2HD ARG 33 2HD ARG 33 -3.752 -12.286 3.002 260 HE ARG 33 HE ARG 33 -6.049 -13.983 2.480 261 1HH1 ARG 33 2HH2 ARG 33 -4.759 -11.796 4.861 262 2HH1 ARG 33 1HH2 ARG 33 -6.326 -11.395 5.525 263 1HH2 ARG 33 2HH1 ARG 33 -8.087 -13.244 3.207 264 2HH2 ARG 33 1HH1 ARG 33 -8.150 -12.482 4.757 265 HA PRO 34 HA PRO 34 1.200 -12.900 -0.009 266 1HB PRO 34 1HB PRO 34 2.217 -13.250 2.511 267 2HB PRO 34 2HB PRO 34 2.040 -11.668 1.712 268 1HG PRO 34 1HG PRO 34 0.292 -12.893 3.828 269 2HG PRO 34 2HG PRO 34 0.773 -11.184 3.605 270 1HD PRO 34 1HD PRO 34 -1.641 -12.347 2.800 271 2HD PRO 34 2HD PRO 34 -1.008 -10.794 2.194 272 H ARG 35 H ARG 35 -0.707 -14.591 -0.617 273 HA ARG 35 HA ARG 35 -0.666 -17.136 0.831 274 1HB ARG 35 1HB ARG 35 -2.538 -16.439 -0.638 275 2HB ARG 35 2HB ARG 35 -1.474 -16.447 -2.038 276 1HG ARG 35 1HG ARG 35 -1.471 -19.016 -0.530 277 2HG ARG 35 2HG ARG 35 -3.058 -18.576 -1.126 278 1HD ARG 35 1HD ARG 35 -2.414 -18.585 -3.375 279 2HD ARG 35 2HD ARG 35 -0.689 -18.431 -3.001 280 HE ARG 35 HE ARG 35 -1.402 -20.832 -1.850 281 1HH1 ARG 35 2HH2 ARG 35 -1.577 -19.616 -5.132 282 2HH1 ARG 35 1HH2 ARG 35 -1.485 -21.203 -5.845 283 1HH2 ARG 35 2HH1 ARG 35 -1.239 -22.850 -2.796 284 2HH2 ARG 35 1HH1 ARG 35 -1.268 -22.986 -4.527 285 H TYR 36 H TYR 36 1.501 -15.584 -1.375 286 HA TYR 36 HA TYR 36 3.349 -17.842 -1.295 287 1HB TYR 36 1HB TYR 36 1.589 -17.478 -3.536 288 2HB TYR 36 2HB TYR 36 3.144 -16.881 -4.056 289 HD1 TYR 36 1HD TYR 36 4.988 -18.408 -4.481 290 HD2 TYR 36 2HD TYR 36 1.343 -19.825 -2.664 291 HE1 TYR 36 1HE TYR 36 5.708 -20.764 -4.850 292 HE2 TYR 36 2HE TYR 36 2.045 -22.178 -3.076 293 HH TYR 36 HH TYR 36 3.584 -23.458 -4.531 294 1HN NH2 37 1HN NH2 37 5.552 -17.143 -2.306 295 2HN NH2 37 2HN NH2 37 5.862 -15.403 -2.289
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