NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
7341 | 1k9r | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H PHE 5 H PHE 5 2.966 -13.889 14.329 2 HA PHE 5 HA PHE 5 3.414 -16.146 13.787 3 1HB PHE 5 2HB PHE 5 0.853 -15.871 14.534 4 2HB PHE 5 1HB PHE 5 0.580 -16.413 12.879 5 HD1 PHE 5 1HD PHE 5 0.931 -17.542 16.148 6 HD2 PHE 5 2HD PHE 5 2.292 -18.415 12.168 7 HE1 PHE 5 1HE PHE 5 1.422 -19.876 16.827 8 HE2 PHE 5 2HE PHE 5 2.784 -20.748 12.849 9 HZ PHE 5 HZ PHE 5 2.349 -21.479 15.178 10 H GLU 6 H GLU 6 4.718 -15.515 11.891 11 HA GLU 6 HA GLU 6 5.258 -15.596 9.590 12 1HB GLU 6 2HB GLU 6 3.772 -17.837 10.386 13 2HB GLU 6 1HB GLU 6 3.028 -17.327 8.871 14 1HG GLU 6 2HG GLU 6 5.579 -17.100 8.120 15 2HG GLU 6 1HG GLU 6 5.806 -18.305 9.388 16 H ILE 7 H ILE 7 3.959 -15.542 7.291 17 HA ILE 7 HA ILE 7 2.046 -13.253 7.546 18 HB ILE 7 HB ILE 7 3.861 -14.225 5.314 19 1HG1 ILE 7 1HG1 ILE 7 5.017 -13.164 7.229 20 2HG1 ILE 7 2HG1 ILE 7 5.093 -12.139 5.795 21 1HG2 ILE 7 1HG2 ILE 7 1.685 -13.126 4.583 22 2HG2 ILE 7 2HG2 ILE 7 3.156 -12.313 4.046 23 3HG2 ILE 7 3HG2 ILE 7 2.239 -11.669 5.409 24 1HD1 ILE 7 1HD1 ILE 7 4.162 -10.481 7.001 25 2HD1 ILE 7 2HD1 ILE 7 3.925 -11.562 8.374 26 3HD1 ILE 7 3HD1 ILE 7 2.693 -11.451 7.117 27 HA PRO 8 HA PRO 8 -1.122 -15.920 5.995 28 1HB PRO 8 2HB PRO 8 -2.853 -14.028 5.035 29 2HB PRO 8 1HB PRO 8 -2.653 -14.367 6.765 30 1HG PRO 8 2HG PRO 8 -1.512 -12.162 5.113 31 2HG PRO 8 1HG PRO 8 -2.150 -12.119 6.763 32 1HD PRO 8 1HD PRO 8 0.515 -12.172 6.178 33 2HD PRO 8 2HD PRO 8 -0.170 -12.828 7.678 34 H ASP 9 H ASP 9 -2.433 -16.146 3.823 35 HA ASP 9 HA ASP 9 -0.743 -15.263 1.509 36 1HB ASP 9 2HB ASP 9 -0.510 -17.695 2.503 37 2HB ASP 9 1HB ASP 9 -2.023 -17.980 1.641 38 H ASP 10 H ASP 10 -2.831 -13.716 1.798 39 HA ASP 10 HA ASP 10 -4.969 -14.863 0.032 40 1HB ASP 10 1HB ASP 10 -5.035 -13.680 2.700 41 2HB ASP 10 2HB ASP 10 -6.112 -12.838 1.586 42 H VAL 11 H VAL 11 -4.660 -11.568 1.307 43 HA VAL 11 HA VAL 11 -3.843 -10.592 -1.391 44 HB VAL 11 HB VAL 11 -6.284 -10.605 -1.323 45 1HG1 VAL 11 1HG1 VAL 11 -5.821 -9.964 1.432 46 2HG1 VAL 11 2HG1 VAL 11 -7.345 -10.376 0.648 47 3HG1 VAL 11 3HG1 VAL 11 -6.819 -8.694 0.726 48 1HG2 VAL 11 1HG2 VAL 11 -5.112 -7.845 -0.871 49 2HG2 VAL 11 2HG2 VAL 11 -6.712 -8.152 -1.547 50 3HG2 VAL 11 3HG2 VAL 11 -5.270 -8.676 -2.418 51 HA PRO 12 HA PRO 12 -1.389 -7.981 1.226 52 1HB PRO 12 1HB PRO 12 -0.597 -6.148 -0.645 53 2HB PRO 12 2HB PRO 12 0.082 -7.784 -0.547 54 1HG PRO 12 2HG PRO 12 -1.983 -6.690 -2.394 55 2HG PRO 12 1HG PRO 12 -0.679 -7.839 -2.717 56 1HD PRO 12 2HD PRO 12 -3.296 -8.557 -2.348 57 2HD PRO 12 1HD PRO 12 -1.920 -9.628 -2.014 58 H LEU 13 H LEU 13 -3.411 -6.209 -1.154 59 HA LEU 13 HA LEU 13 -4.253 -4.385 1.078 60 1HB LEU 13 1HB LEU 13 -3.767 -3.821 -1.867 61 2HB LEU 13 2HB LEU 13 -4.329 -2.633 -0.691 62 HG LEU 13 HG LEU 13 -2.125 -3.637 0.584 63 1HD1 LEU 13 1HD2 LEU 13 -0.427 -4.215 -0.876 64 2HD1 LEU 13 2HD2 LEU 13 -1.110 -3.283 -2.207 65 3HD1 LEU 13 3HD2 LEU 13 -1.807 -4.844 -1.775 66 1HD2 LEU 13 1HD1 LEU 13 -2.677 -1.260 0.278 67 2HD2 LEU 13 2HD1 LEU 13 -2.220 -1.362 -1.422 68 3HD2 LEU 13 3HD1 LEU 13 -0.997 -1.560 -0.167 69 HA PRO 14 HA PRO 14 -8.343 -5.650 0.016 70 1HB PRO 14 2HB PRO 14 -9.761 -3.507 0.957 71 2HB PRO 14 1HB PRO 14 -9.037 -4.731 2.015 72 1HG PRO 14 1HG PRO 14 -8.064 -2.004 1.321 73 2HG PRO 14 2HG PRO 14 -8.008 -2.859 2.867 74 1HD PRO 14 2HD PRO 14 -5.865 -2.615 1.187 75 2HD PRO 14 1HD PRO 14 -6.072 -3.960 2.328 76 H ALA 15 H ALA 15 -10.472 -4.033 -0.780 77 HA ALA 15 HA ALA 15 -9.811 -3.491 -3.555 78 1HB ALA 15 1HB ALA 15 -11.968 -4.358 -2.990 79 2HB ALA 15 2HB ALA 15 -12.247 -2.691 -3.491 80 3HB ALA 15 3HB ALA 15 -12.229 -3.105 -1.777 81 H GLY 16 H GLY 16 -10.367 -1.330 -4.571 82 1HA GLY 16 1HA GLY 16 -10.132 1.003 -4.711 83 2HA GLY 16 2HA GLY 16 -10.453 1.067 -2.978 84 H TRP 17 H TRP 17 -7.873 -1.027 -3.843 85 HA TRP 17 HA TRP 17 -5.903 1.060 -2.972 86 1HB TRP 17 1HB TRP 17 -6.405 -1.808 -2.355 87 2HB TRP 17 2HB TRP 17 -4.717 -1.301 -2.425 88 HD1 TRP 17 HD TRP 17 -7.879 -0.928 -0.396 89 HE1 TRP 17 1HE TRP 17 -7.354 0.395 1.759 90 HE3 TRP 17 3HE TRP 17 -3.129 0.580 -1.447 91 HZ2 TRP 17 2HZ TRP 17 -5.176 1.895 2.884 92 HZ3 TRP 17 3HZ TRP 17 -1.857 1.951 0.169 93 HH2 TRP 17 HH TRP 17 -2.859 2.608 2.323 94 H GLU 18 H GLU 18 -4.033 1.314 -4.239 95 HA GLU 18 HA GLU 18 -3.688 -0.580 -6.541 96 1HB GLU 18 1HB GLU 18 -4.569 2.146 -6.558 97 2HB GLU 18 2HB GLU 18 -2.983 2.076 -7.315 98 1HG GLU 18 2HG GLU 18 -4.503 1.662 -9.085 99 2HG GLU 18 1HG GLU 18 -3.888 0.070 -8.642 100 H MET 19 H MET 19 -1.723 -1.506 -5.647 101 HA MET 19 HA MET 19 0.382 0.052 -4.497 102 1HB MET 19 1HB MET 19 1.766 -1.928 -5.113 103 2HB MET 19 2HB MET 19 0.311 -2.369 -4.238 104 1HG MET 19 1HG MET 19 -0.595 -2.458 -6.816 105 2HG MET 19 2HG MET 19 1.090 -2.904 -7.054 106 1HE MET 19 1HE MET 19 -2.390 -4.403 -5.157 107 2HE MET 19 2HE MET 19 -1.483 -3.048 -4.494 108 3HE MET 19 3HE MET 19 -1.373 -4.629 -3.728 109 H ALA 20 H ALA 20 1.508 1.581 -5.540 110 HA ALA 20 HA ALA 20 2.133 1.192 -8.439 111 1HB ALA 20 1HB ALA 20 1.781 3.886 -8.218 112 2HB ALA 20 2HB ALA 20 0.639 3.319 -6.999 113 3HB ALA 20 3HB ALA 20 0.486 2.777 -8.670 114 H LYS 21 H LYS 21 3.659 3.538 -8.753 115 HA LYS 21 HA LYS 21 5.768 3.158 -6.667 116 1HB LYS 21 2HB LYS 21 7.398 3.397 -8.519 117 2HB LYS 21 1HB LYS 21 6.290 2.057 -8.816 118 1HG LYS 21 2HG LYS 21 4.913 3.507 -10.258 119 2HG LYS 21 1HG LYS 21 6.006 4.856 -9.951 120 1HD LYS 21 1HD LYS 21 7.571 2.609 -10.787 121 2HD LYS 21 2HD LYS 21 6.246 2.815 -11.933 122 1HE LYS 21 2HE LYS 21 7.736 4.338 -12.847 123 2HE LYS 21 1HE LYS 21 6.987 5.406 -11.644 124 1HZ LYS 21 1HZ LYS 21 9.506 5.221 -11.574 125 2HZ LYS 21 2HZ LYS 21 9.280 3.641 -10.992 126 3HZ LYS 21 3HZ LYS 21 8.693 4.967 -10.108 127 H THR 22 H THR 22 6.663 4.972 -5.813 128 HA THR 22 HA THR 22 6.000 7.602 -7.093 129 HB THR 22 HB THR 22 4.437 7.026 -5.245 130 HG1 THR 22 1HG THR 22 5.132 9.199 -5.584 131 1HG2 THR 22 1HG2 THR 22 6.160 5.591 -4.034 132 2HG2 THR 22 2HG2 THR 22 5.234 6.678 -2.997 133 3HG2 THR 22 3HG2 THR 22 6.880 7.096 -3.467 134 H SER 23 H SER 23 7.207 9.137 -5.065 135 HA SER 23 HA SER 23 9.336 10.060 -4.603 136 1HB SER 23 1HB SER 23 9.415 8.559 -2.834 137 2HB SER 23 2HB SER 23 9.347 7.150 -3.892 138 HG SER 23 HG SER 23 11.418 7.286 -3.163 139 H SER 24 H SER 24 10.881 7.044 -5.572 140 HA SER 24 HA SER 24 11.615 8.144 -8.219 141 1HB SER 24 1HB SER 24 13.193 8.364 -5.826 142 2HB SER 24 2HB SER 24 14.028 7.315 -6.972 143 HG SER 24 HG SER 24 13.734 8.957 -8.547 144 H GLY 25 H GLY 25 12.092 5.559 -5.845 145 1HA GLY 25 2HA GLY 25 11.659 3.551 -7.958 146 2HA GLY 25 1HA GLY 25 13.239 3.504 -7.175 147 H GLN 26 H GLN 26 10.081 4.253 -5.709 148 HA GLN 26 HA GLN 26 10.377 1.779 -4.034 149 1HB GLN 26 2HB GLN 26 10.263 4.634 -3.364 150 2HB GLN 26 1HB GLN 26 9.084 3.674 -2.470 151 1HG GLN 26 1HG GLN 26 10.959 3.474 -1.100 152 2HG GLN 26 2HG GLN 26 11.124 2.042 -2.116 153 1HE2 GLN 26 1HE2 GLN 26 12.530 5.160 -1.338 154 2HE2 GLN 26 2HE2 GLN 26 13.868 5.034 -2.376 155 H ARG 27 H ARG 27 8.478 0.584 -3.833 156 HA ARG 27 HA ARG 27 6.166 1.415 -5.438 157 1HB ARG 27 1HB ARG 27 7.231 -1.013 -4.206 158 2HB ARG 27 2HB ARG 27 5.491 -0.865 -3.977 159 1HG ARG 27 2HG ARG 27 5.568 -1.884 -6.068 160 2HG ARG 27 1HG ARG 27 5.513 -0.176 -6.518 161 1HD ARG 27 2HD ARG 27 7.447 -0.517 -7.662 162 2HD ARG 27 1HD ARG 27 8.250 -0.771 -6.102 163 HE ARG 27 HE ARG 27 8.155 -3.106 -6.500 164 1HH1 ARG 27 1HH2 ARG 27 5.983 -1.392 -8.612 165 2HH1 ARG 27 2HH2 ARG 27 5.582 -2.804 -9.527 166 1HH2 ARG 27 1HH1 ARG 27 7.619 -4.925 -7.702 167 2HH2 ARG 27 2HH1 ARG 27 6.500 -4.789 -9.018 168 H TYR 28 H TYR 28 4.549 2.613 -4.631 169 HA TYR 28 HA TYR 28 4.099 2.562 -1.670 170 1HB TYR 28 1HB TYR 28 3.274 4.803 -1.896 171 2HB TYR 28 2HB TYR 28 4.707 4.744 -2.914 172 HD1 TYR 28 1HD TYR 28 4.483 4.559 -5.373 173 HD2 TYR 28 2HD TYR 28 1.057 5.096 -2.848 174 HE1 TYR 28 1HE TYR 28 3.129 5.205 -7.345 175 HE2 TYR 28 2HE TYR 28 -0.287 5.735 -4.824 176 HH TYR 28 HH TYR 28 0.874 6.760 -7.573 177 H PHE 29 H PHE 29 1.606 3.176 -1.345 178 HA PHE 29 HA PHE 29 0.076 1.394 -3.173 179 1HB PHE 29 2HB PHE 29 0.137 1.531 -0.145 180 2HB PHE 29 1HB PHE 29 -1.035 0.576 -1.068 181 HD1 PHE 29 1HD PHE 29 -0.392 -1.390 -2.263 182 HD2 PHE 29 2HD PHE 29 2.618 1.027 -0.380 183 HE1 PHE 29 1HE PHE 29 1.297 -3.134 -2.746 184 HE2 PHE 29 2HE PHE 29 4.307 -0.729 -0.859 185 HZ PHE 29 HZ PHE 29 3.646 -2.805 -2.041 186 H LEU 30 H LEU 30 -0.920 2.902 -4.293 187 HA LEU 30 HA LEU 30 -1.925 5.388 -3.350 188 1HB LEU 30 1HB LEU 30 -1.351 4.325 -5.705 189 2HB LEU 30 2HB LEU 30 -3.036 3.838 -5.687 190 HG LEU 30 HG LEU 30 -3.771 5.948 -6.074 191 1HD1 LEU 30 1HD2 LEU 30 -2.954 6.905 -3.929 192 2HD1 LEU 30 2HD2 LEU 30 -2.834 8.031 -5.279 193 3HD1 LEU 30 3HD2 LEU 30 -1.402 7.196 -4.707 194 1HD2 LEU 30 1HD1 LEU 30 -2.664 6.590 -7.898 195 2HD2 LEU 30 2HD1 LEU 30 -1.499 5.333 -7.480 196 3HD2 LEU 30 3HD1 LEU 30 -1.226 6.997 -6.961 197 H ASN 31 H ASN 31 -3.325 5.287 -1.635 198 HA ASN 31 HA ASN 31 -5.434 3.300 -1.362 199 1HB ASN 31 1HB ASN 31 -4.338 4.224 0.574 200 2HB ASN 31 2HB ASN 31 -4.630 5.874 0.030 201 1HD2 ASN 31 1HD2 ASN 31 -5.627 3.827 2.346 202 2HD2 ASN 31 2HD2 ASN 31 -7.252 4.278 2.489 203 H HIS 32 H HIS 32 -7.049 3.459 -2.941 204 HA HIS 32 HA HIS 32 -8.027 6.076 -3.852 205 1HB HIS 32 1HB HIS 32 -7.916 3.431 -4.797 206 2HB HIS 32 2HB HIS 32 -9.632 3.758 -4.557 207 HD1 HIS 32 1HD HIS 32 -10.211 6.416 -5.486 208 HD2 HIS 32 2HD HIS 32 -7.162 4.239 -7.316 209 HE1 HIS 32 1HE HIS 32 -9.840 7.472 -7.758 210 H ILE 33 H ILE 33 -8.911 3.618 -1.550 211 HA ILE 33 HA ILE 33 -11.654 4.114 -1.145 212 HB ILE 33 HB ILE 33 -11.153 3.294 1.168 213 1HG1 ILE 33 1HG1 ILE 33 -8.272 3.493 0.241 214 2HG1 ILE 33 2HG1 ILE 33 -9.016 4.445 1.525 215 1HG2 ILE 33 1HG2 ILE 33 -11.439 1.691 -0.647 216 2HG2 ILE 33 2HG2 ILE 33 -10.155 1.132 0.426 217 3HG2 ILE 33 3HG2 ILE 33 -9.751 1.885 -1.118 218 1HD1 ILE 33 1HD1 ILE 33 -9.296 2.552 2.922 219 2HD1 ILE 33 2HD1 ILE 33 -7.671 2.387 2.259 220 3HD1 ILE 33 3HD1 ILE 33 -8.994 1.428 1.599 221 H ASP 34 H ASP 34 -8.855 5.823 0.220 222 HA ASP 34 HA ASP 34 -10.706 8.040 1.033 223 1HB ASP 34 1HB ASP 34 -9.712 6.470 2.837 224 2HB ASP 34 2HB ASP 34 -8.173 7.258 2.484 225 H GLN 35 H GLN 35 -8.688 7.440 -1.309 226 HA GLN 35 HA GLN 35 -7.166 8.710 -2.594 227 1HB GLN 35 1HB GLN 35 -8.821 10.642 -1.003 228 2HB GLN 35 2HB GLN 35 -7.495 11.268 -1.982 229 1HG GLN 35 2HG GLN 35 -9.475 9.330 -3.163 230 2HG GLN 35 1HG GLN 35 -9.857 11.050 -3.072 231 1HE2 GLN 35 1HE2 GLN 35 -9.180 9.270 -5.477 232 2HE2 GLN 35 2HE2 GLN 35 -7.905 10.080 -6.252 233 H THR 36 H THR 36 -5.254 7.799 -1.564 234 HA THR 36 HA THR 36 -3.552 9.784 -0.281 235 HB THR 36 HB THR 36 -3.350 7.963 1.718 236 HG1 THR 36 1HG THR 36 -6.116 8.026 1.178 237 1HG2 THR 36 1HG2 THR 36 -3.921 9.795 2.880 238 2HG2 THR 36 2HG2 THR 36 -5.593 9.662 2.333 239 3HG2 THR 36 3HG2 THR 36 -4.418 10.555 1.368 240 H THR 37 H THR 37 -1.407 8.565 0.444 241 HA THR 37 HA THR 37 -0.957 6.141 -1.254 242 HB THR 37 HB THR 37 1.079 7.178 -2.151 243 HG1 THR 37 1HG THR 37 1.256 9.519 -1.620 244 1HG2 THR 37 1HG2 THR 37 -0.694 9.455 -2.629 245 2HG2 THR 37 2HG2 THR 37 -1.511 7.905 -2.798 246 3HG2 THR 37 3HG2 THR 37 -0.076 8.252 -3.760 247 H THR 38 H THR 38 -0.163 4.606 0.144 248 HA THR 38 HA THR 38 1.708 5.558 2.300 249 HB THR 38 HB THR 38 -0.503 4.781 3.117 250 HG1 THR 38 1HG THR 38 0.336 3.199 4.534 251 1HG2 THR 38 1HG2 THR 38 0.277 2.256 1.650 252 2HG2 THR 38 2HG2 THR 38 -1.135 3.270 1.361 253 3HG2 THR 38 3HG2 THR 38 -1.014 2.327 2.847 254 H TRP 39 H TRP 39 3.649 4.411 2.477 255 HA TRP 39 HA TRP 39 4.530 2.866 0.203 256 1HB TRP 39 2HB TRP 39 5.794 2.914 2.957 257 2HB TRP 39 1HB TRP 39 6.601 2.735 1.404 258 HD1 TRP 39 HD TRP 39 5.272 5.310 3.814 259 HE1 TRP 39 1HE TRP 39 5.933 7.668 3.007 260 HE3 TRP 39 3HE TRP 39 7.059 4.212 -0.865 261 HZ2 TRP 39 2HZ TRP 39 7.073 8.913 0.726 262 HZ3 TRP 39 3HZ TRP 39 7.942 6.002 -2.306 263 HH2 TRP 39 HH TRP 39 7.946 8.355 -1.530 264 H GLN 40 H GLN 40 3.367 2.010 3.444 265 HA GLN 40 HA GLN 40 3.734 -0.885 2.825 266 1HB GLN 40 1HB GLN 40 3.131 0.734 5.312 267 2HB GLN 40 2HB GLN 40 3.107 -1.029 5.299 268 1HG GLN 40 2HG GLN 40 5.345 -1.063 5.526 269 2HG GLN 40 1HG GLN 40 5.511 -0.172 4.013 270 1HE2 GLN 40 1HE2 GLN 40 4.316 0.697 7.318 271 2HE2 GLN 40 2HE2 GLN 40 5.270 2.094 7.450 272 H ASP 41 H ASP 41 1.831 -2.294 3.619 273 HA ASP 41 HA ASP 41 -0.697 -1.138 2.547 274 1HB ASP 41 1HB ASP 41 -1.321 -3.528 2.364 275 2HB ASP 41 2HB ASP 41 0.238 -3.223 1.596 276 HA PRO 42 HA PRO 42 -2.503 -1.014 6.566 277 1HB PRO 42 1HB PRO 42 -5.137 -1.444 5.958 278 2HB PRO 42 2HB PRO 42 -4.303 0.085 5.618 279 1HG PRO 42 2HG PRO 42 -4.956 -2.174 3.788 280 2HG PRO 42 1HG PRO 42 -5.006 -0.431 3.488 281 1HD PRO 42 2HD PRO 42 -2.982 -2.061 2.639 282 2HD PRO 42 1HD PRO 42 -2.775 -0.331 2.980 283 H ARG 43 H ARG 43 -2.922 -3.804 4.507 284 HA ARG 43 HA ARG 43 -3.440 -5.482 6.942 285 1HB ARG 43 2HB ARG 43 -4.888 -5.133 4.447 286 2HB ARG 43 1HB ARG 43 -4.409 -6.816 4.662 287 1HG ARG 43 2HG ARG 43 -5.351 -6.700 7.000 288 2HG ARG 43 1HG ARG 43 -5.985 -5.102 6.602 289 1HD ARG 43 2HD ARG 43 -7.534 -5.960 5.062 290 2HD ARG 43 1HD ARG 43 -6.598 -7.446 4.805 291 HE ARG 43 HE ARG 43 -8.509 -6.991 6.953 292 1HH1 ARG 43 1HH2 ARG 43 -5.535 -8.581 6.086 293 2HH1 ARG 43 2HH2 ARG 43 -5.722 -9.820 7.279 294 1HH2 ARG 43 1HH1 ARG 43 -8.729 -8.610 8.493 295 2HH2 ARG 43 2HH1 ARG 43 -7.515 -9.838 8.632 296 H LYS 44 H LYS 44 -1.764 -6.882 7.288 297 HA LYS 44 HA LYS 44 -0.085 -7.689 4.932 298 1HB LYS 44 2HB LYS 44 0.798 -6.181 6.862 299 2HB LYS 44 1HB LYS 44 0.786 -7.661 7.822 300 1HG LYS 44 2HG LYS 44 2.985 -7.475 6.870 301 2HG LYS 44 1HG LYS 44 2.150 -8.740 5.969 302 1HD LYS 44 2HD LYS 44 1.444 -6.526 4.532 303 2HD LYS 44 1HD LYS 44 3.059 -6.071 5.074 304 1HE LYS 44 2HE LYS 44 4.068 -7.646 3.752 305 2HE LYS 44 1HE LYS 44 2.813 -8.857 4.080 306 1HZ LYS 44 1HZ LYS 44 2.445 -6.441 2.380 307 2HZ LYS 44 2HZ LYS 44 1.305 -7.674 2.641 308 3HZ LYS 44 3HZ LYS 44 2.731 -8.000 1.777 309 1H ACE 45 1H ACE 45 6.513 15.313 -0.981 310 2H ACE 45 2H ACE 45 8.184 14.995 -0.518 311 3H ACE 45 3H ACE 45 7.513 16.616 -0.341 312 HA PRO 46 HA PRO 46 8.415 13.059 0.294 313 1HB PRO 46 2HB PRO 46 8.160 11.180 2.263 314 2HB PRO 46 1HB PRO 46 9.562 12.261 2.137 315 1HG PRO 46 2HG PRO 46 7.199 12.425 3.932 316 2HG PRO 46 1HG PRO 46 8.896 12.811 4.258 317 1HD PRO 46 2HD PRO 46 6.975 14.690 3.757 318 2HD PRO 46 1HD PRO 46 8.706 14.930 3.435 319 H LEU 47 H LEU 47 7.336 10.775 -0.004 320 HA LEU 47 HA LEU 47 5.439 9.525 -0.611 321 1HB LEU 47 1HB LEU 47 5.097 9.832 1.874 322 2HB LEU 47 2HB LEU 47 4.076 11.221 1.504 323 HG LEU 47 HG LEU 47 2.740 9.642 -0.007 324 1HD1 LEU 47 1HD1 LEU 47 4.652 7.902 0.126 325 2HD1 LEU 47 2HD1 LEU 47 2.998 7.306 0.253 326 3HD1 LEU 47 3HD1 LEU 47 3.981 7.489 1.705 327 1HD2 LEU 47 1HD2 LEU 47 1.275 9.452 1.718 328 2HD2 LEU 47 2HD2 LEU 47 2.502 10.300 2.659 329 3HD2 LEU 47 3HD2 LEU 47 2.419 8.539 2.702 330 HA PRO 48 HA PRO 48 3.542 12.258 -3.541 331 1HB PRO 48 2HB PRO 48 1.831 10.477 -4.709 332 2HB PRO 48 1HB PRO 48 3.577 10.485 -5.022 333 1HG PRO 48 1HG PRO 48 1.971 8.719 -3.244 334 2HG PRO 48 2HG PRO 48 3.351 8.323 -4.273 335 1HD PRO 48 2HD PRO 48 3.512 8.679 -1.562 336 2HD PRO 48 1HD PRO 48 4.870 8.935 -2.675 337 HA PRO 49 HA PRO 49 -0.110 13.081 -0.992 338 1HB PRO 49 2HB PRO 49 -0.449 15.670 -1.810 339 2HB PRO 49 1HB PRO 49 0.729 15.197 -0.572 340 1HG PRO 49 2HG PRO 49 1.146 15.830 -3.450 341 2HG PRO 49 1HG PRO 49 2.166 16.203 -2.055 342 1HD PRO 49 2HD PRO 49 2.644 14.152 -3.819 343 2HD PRO 49 1HD PRO 49 3.224 14.180 -2.140 344 H TYR 50 H TYR 50 -1.751 11.892 -2.020 345 HA TYR 50 HA TYR 50 -2.529 11.931 -4.715 346 1HB TYR 50 2HB TYR 50 -3.293 10.638 -2.482 347 2HB TYR 50 1HB TYR 50 -4.637 11.772 -2.606 348 HD1 TYR 50 1HD TYR 50 -4.756 12.041 -5.619 349 HD2 TYR 50 2HD TYR 50 -4.342 8.590 -3.094 350 HE1 TYR 50 1HE TYR 50 -5.782 10.628 -7.379 351 HE2 TYR 50 2HE TYR 50 -5.368 7.179 -4.854 352 HH TYR 50 HH TYR 50 -5.518 7.749 -7.811 Start of MODEL 2 1 H PHE 5 H PHE 5 -5.117 -16.177 13.608 2 HA PHE 5 HA PHE 5 -5.286 -16.804 16.540 3 1HB PHE 5 2HB PHE 5 -4.386 -18.432 14.598 4 2HB PHE 5 1HB PHE 5 -2.905 -17.523 14.892 5 HD1 PHE 5 1HD PHE 5 -2.567 -17.058 17.588 6 HD2 PHE 5 2HD PHE 5 -4.566 -20.412 15.799 7 HE1 PHE 5 1HE PHE 5 -2.151 -18.398 19.633 8 HE2 PHE 5 2HE PHE 5 -4.149 -21.752 17.844 9 HZ PHE 5 HZ PHE 5 -2.942 -20.745 19.761 10 H GLU 6 H GLU 6 -2.841 -15.622 14.193 11 HA GLU 6 HA GLU 6 -2.340 -13.292 16.001 12 1HB GLU 6 2HB GLU 6 0.096 -13.764 15.745 13 2HB GLU 6 1HB GLU 6 -0.754 -15.090 16.542 14 1HG GLU 6 2HG GLU 6 -0.186 -16.519 14.895 15 2HG GLU 6 1HG GLU 6 -0.825 -15.428 13.666 16 H ILE 7 H ILE 7 -3.648 -12.357 14.094 17 HA ILE 7 HA ILE 7 -3.700 -11.103 12.091 18 HB ILE 7 HB ILE 7 -0.733 -11.077 12.737 19 1HG1 ILE 7 2HG1 ILE 7 -2.980 -9.189 13.514 20 2HG1 ILE 7 1HG1 ILE 7 -2.161 -10.311 14.602 21 1HG2 ILE 7 1HG2 ILE 7 -0.778 -8.910 11.491 22 2HG2 ILE 7 2HG2 ILE 7 -2.447 -9.246 11.031 23 3HG2 ILE 7 3HG2 ILE 7 -1.149 -10.295 10.463 24 1HD1 ILE 7 1HD1 ILE 7 -0.005 -9.042 13.618 25 2HD1 ILE 7 2HD1 ILE 7 -0.883 -8.446 15.028 26 3HD1 ILE 7 3HD1 ILE 7 -1.188 -7.747 13.437 27 HA PRO 8 HA PRO 8 -2.532 -14.665 9.483 28 1HB PRO 8 2HB PRO 8 -4.636 -14.396 7.753 29 2HB PRO 8 1HB PRO 8 -4.758 -15.259 9.297 30 1HG PRO 8 1HG PRO 8 -5.623 -12.497 8.588 31 2HG PRO 8 2HG PRO 8 -6.423 -13.699 9.610 32 1HD PRO 8 1HD PRO 8 -4.994 -11.590 10.593 33 2HD PRO 8 2HD PRO 8 -5.191 -13.129 11.458 34 H ASP 9 H ASP 9 -2.304 -14.669 6.948 35 HA ASP 9 HA ASP 9 -1.659 -11.919 5.952 36 1HB ASP 9 2HB ASP 9 0.231 -13.523 6.934 37 2HB ASP 9 1HB ASP 9 0.120 -14.246 5.329 38 H ASP 10 H ASP 10 -3.869 -12.538 4.902 39 HA ASP 10 HA ASP 10 -3.631 -14.482 2.674 40 1HB ASP 10 1HB ASP 10 -5.726 -13.137 4.252 41 2HB ASP 10 2HB ASP 10 -6.112 -13.285 2.537 42 H VAL 11 H VAL 11 -5.342 -11.375 2.592 43 HA VAL 11 HA VAL 11 -4.063 -10.789 -0.021 44 HB VAL 11 HB VAL 11 -6.333 -9.455 1.490 45 1HG1 VAL 11 1HG2 VAL 11 -5.643 -9.373 -1.459 46 2HG1 VAL 11 2HG2 VAL 11 -5.184 -8.113 -0.312 47 3HG1 VAL 11 3HG2 VAL 11 -6.888 -8.438 -0.630 48 1HG2 VAL 11 1HG1 VAL 11 -7.827 -10.801 0.156 49 2HG2 VAL 11 2HG1 VAL 11 -6.675 -11.895 0.921 50 3HG2 VAL 11 3HG1 VAL 11 -6.483 -11.460 -0.777 51 HA PRO 12 HA PRO 12 -1.428 -7.780 1.888 52 1HB PRO 12 1HB PRO 12 -0.734 -6.356 -0.344 53 2HB PRO 12 2HB PRO 12 -0.069 -7.958 0.026 54 1HG PRO 12 1HG PRO 12 -2.228 -7.187 -1.874 55 2HG PRO 12 2HG PRO 12 -0.965 -8.415 -2.041 56 1HD PRO 12 2HD PRO 12 -3.571 -8.967 -1.387 57 2HD PRO 12 1HD PRO 12 -2.195 -9.999 -0.944 58 H LEU 13 H LEU 13 -3.553 -6.426 -0.670 59 HA LEU 13 HA LEU 13 -4.327 -4.263 1.260 60 1HB LEU 13 2HB LEU 13 -3.614 -4.138 -1.686 61 2HB LEU 13 1HB LEU 13 -4.360 -2.798 -0.815 62 HG LEU 13 HG LEU 13 -2.279 -3.491 0.856 63 1HD1 LEU 13 1HD1 LEU 13 -1.701 -4.766 -1.563 64 2HD1 LEU 13 2HD1 LEU 13 -0.555 -4.418 -0.270 65 3HD1 LEU 13 3HD1 LEU 13 -0.740 -3.288 -1.611 66 1HD2 LEU 13 1HD2 LEU 13 -2.865 -1.212 0.268 67 2HD2 LEU 13 2HD2 LEU 13 -2.372 -1.474 -1.405 68 3HD2 LEU 13 3HD2 LEU 13 -1.162 -1.460 -0.122 69 HA PRO 14 HA PRO 14 -8.409 -5.593 0.216 70 1HB PRO 14 2HB PRO 14 -9.812 -3.379 1.007 71 2HB PRO 14 1HB PRO 14 -9.127 -4.553 2.146 72 1HG PRO 14 1HG PRO 14 -8.103 -1.882 1.324 73 2HG PRO 14 2HG PRO 14 -8.082 -2.654 2.914 74 1HD PRO 14 2HD PRO 14 -5.911 -2.526 1.253 75 2HD PRO 14 1HD PRO 14 -6.150 -3.797 2.468 76 H ALA 15 H ALA 15 -10.499 -4.076 -0.748 77 HA ALA 15 HA ALA 15 -9.749 -3.651 -3.519 78 1HB ALA 15 1HB ALA 15 -12.001 -3.837 -3.777 79 2HB ALA 15 2HB ALA 15 -12.323 -2.584 -2.579 80 3HB ALA 15 3HB ALA 15 -12.021 -4.242 -2.060 81 H GLY 16 H GLY 16 -10.408 -1.548 -4.648 82 1HA GLY 16 1HA GLY 16 -10.213 0.775 -4.907 83 2HA GLY 16 2HA GLY 16 -10.542 0.920 -3.182 84 H TRP 17 H TRP 17 -7.913 -1.162 -3.798 85 HA TRP 17 HA TRP 17 -6.014 1.029 -3.060 86 1HB TRP 17 1HB TRP 17 -6.454 -1.808 -2.320 87 2HB TRP 17 2HB TRP 17 -4.768 -1.303 -2.450 88 HD1 TRP 17 HD TRP 17 -7.859 -0.897 -0.342 89 HE1 TRP 17 1HE TRP 17 -7.298 0.552 1.723 90 HE3 TRP 17 3HE TRP 17 -3.209 0.706 -1.649 91 HZ2 TRP 17 2HZ TRP 17 -5.137 2.184 2.683 92 HZ3 TRP 17 3HZ TRP 17 -1.926 2.201 -0.162 93 HH2 TRP 17 HH TRP 17 -2.870 2.942 1.997 94 H GLU 18 H GLU 18 -4.067 1.229 -4.245 95 HA GLU 18 HA GLU 18 -3.708 -0.657 -6.550 96 1HB GLU 18 1HB GLU 18 -4.357 2.184 -6.510 97 2HB GLU 18 2HB GLU 18 -2.876 1.870 -7.407 98 1HG GLU 18 1HG GLU 18 -4.612 1.634 -9.008 99 2HG GLU 18 2HG GLU 18 -4.172 -0.016 -8.572 100 H MET 19 H MET 19 -1.823 -1.659 -5.620 101 HA MET 19 HA MET 19 0.321 -0.127 -4.437 102 1HB MET 19 1HB MET 19 1.565 -2.253 -4.736 103 2HB MET 19 2HB MET 19 0.007 -2.519 -3.982 104 1HG MET 19 1HG MET 19 -0.669 -2.772 -6.611 105 2HG MET 19 2HG MET 19 0.999 -3.334 -6.661 106 1HE MET 19 1HE MET 19 -1.357 -3.774 -3.392 107 2HE MET 19 2HE MET 19 -2.425 -4.977 -4.112 108 3HE MET 19 3HE MET 19 -2.268 -3.390 -4.859 109 H ALA 20 H ALA 20 1.701 1.134 -5.538 110 HA ALA 20 HA ALA 20 2.588 0.382 -8.261 111 1HB ALA 20 1HB ALA 20 0.788 1.661 -8.971 112 2HB ALA 20 2HB ALA 20 1.933 2.972 -8.718 113 3HB ALA 20 3HB ALA 20 0.737 2.598 -7.481 114 H LYS 21 H LYS 21 3.783 3.149 -8.590 115 HA LYS 21 HA LYS 21 5.610 3.106 -6.234 116 1HB LYS 21 1HB LYS 21 6.152 2.786 -9.150 117 2HB LYS 21 2HB LYS 21 7.348 3.660 -8.191 118 1HG LYS 21 2HG LYS 21 7.543 1.770 -6.652 119 2HG LYS 21 1HG LYS 21 6.276 0.903 -7.518 120 1HD LYS 21 2HD LYS 21 7.929 1.418 -9.583 121 2HD LYS 21 1HD LYS 21 9.116 1.370 -8.279 122 1HE LYS 21 1HE LYS 21 8.263 -0.861 -7.594 123 2HE LYS 21 2HE LYS 21 7.098 -0.814 -8.932 124 1HZ LYS 21 1HZ LYS 21 9.081 -1.937 -9.670 125 2HZ LYS 21 2HZ LYS 21 10.064 -0.658 -9.138 126 3HZ LYS 21 3HZ LYS 21 9.003 -0.429 -10.444 127 H THR 22 H THR 22 6.782 5.041 -5.832 128 HA THR 22 HA THR 22 5.811 7.490 -7.247 129 HB THR 22 HB THR 22 4.326 7.053 -5.328 130 HG1 THR 22 1HG THR 22 4.392 9.126 -5.175 131 1HG2 THR 22 1HG2 THR 22 6.287 5.801 -4.114 132 2HG2 THR 22 2HG2 THR 22 5.098 6.673 -3.148 133 3HG2 THR 22 3HG2 THR 22 6.667 7.403 -3.484 134 H SER 23 H SER 23 6.965 9.313 -5.468 135 HA SER 23 HA SER 23 9.043 10.402 -5.172 136 1HB SER 23 1HB SER 23 9.117 7.665 -4.021 137 2HB SER 23 2HB SER 23 10.670 8.492 -4.142 138 HG SER 23 HG SER 23 9.842 9.138 -2.235 139 H SER 24 H SER 24 10.747 7.377 -5.772 140 HA SER 24 HA SER 24 11.364 8.122 -8.562 141 1HB SER 24 1HB SER 24 12.835 9.454 -6.999 142 2HB SER 24 2HB SER 24 13.505 7.924 -6.430 143 HG SER 24 HG SER 24 14.227 7.502 -8.506 144 H GLY 25 H GLY 25 12.108 6.007 -5.822 145 1HA GLY 25 2HA GLY 25 11.877 3.660 -7.603 146 2HA GLY 25 1HA GLY 25 13.422 3.870 -6.777 147 H GLN 26 H GLN 26 9.915 3.713 -6.094 148 HA GLN 26 HA GLN 26 10.378 1.842 -3.889 149 1HB GLN 26 1HB GLN 26 10.697 4.535 -3.369 150 2HB GLN 26 2HB GLN 26 9.016 4.260 -2.914 151 1HG GLN 26 1HG GLN 26 9.628 3.139 -1.055 152 2HG GLN 26 2HG GLN 26 10.711 2.095 -1.977 153 1HE2 GLN 26 1HE2 GLN 26 11.029 3.727 0.673 154 2HE2 GLN 26 2HE2 GLN 26 12.498 4.547 0.447 155 H ARG 27 H ARG 27 8.546 0.580 -3.703 156 HA ARG 27 HA ARG 27 6.211 1.210 -5.343 157 1HB ARG 27 1HB ARG 27 7.357 -1.073 -3.990 158 2HB ARG 27 2HB ARG 27 5.660 -0.928 -3.566 159 1HG ARG 27 1HG ARG 27 5.578 -0.393 -6.241 160 2HG ARG 27 2HG ARG 27 6.885 -1.578 -6.165 161 1HD ARG 27 2HD ARG 27 5.074 -2.754 -4.503 162 2HD ARG 27 1HD ARG 27 3.988 -1.938 -5.643 163 HE ARG 27 HE ARG 27 4.728 -3.459 -7.289 164 1HH1 ARG 27 1HH2 ARG 27 7.084 -3.184 -4.742 165 2HH1 ARG 27 2HH2 ARG 27 8.125 -4.386 -5.425 166 1HH2 ARG 27 1HH1 ARG 27 6.094 -5.014 -8.157 167 2HH2 ARG 27 2HH1 ARG 27 7.571 -5.415 -7.344 168 H TYR 28 H TYR 28 4.682 2.579 -4.641 169 HA TYR 28 HA TYR 28 4.102 2.631 -1.716 170 1HB TYR 28 1HB TYR 28 3.558 4.902 -1.913 171 2HB TYR 28 2HB TYR 28 4.896 4.737 -3.036 172 HD1 TYR 28 1HD TYR 28 3.045 3.241 -5.187 173 HD2 TYR 28 2HD TYR 28 2.733 6.917 -2.994 174 HE1 TYR 28 1HE TYR 28 1.715 4.211 -7.012 175 HE2 TYR 28 2HE TYR 28 1.382 7.876 -4.824 176 HH TYR 28 HH TYR 28 1.255 6.607 -7.867 177 H PHE 29 H PHE 29 1.718 3.186 -1.343 178 HA PHE 29 HA PHE 29 0.130 1.514 -3.234 179 1HB PHE 29 2HB PHE 29 0.201 1.638 -0.204 180 2HB PHE 29 1HB PHE 29 -1.006 0.724 -1.122 181 HD1 PHE 29 1HD PHE 29 -0.482 -1.360 -2.083 182 HD2 PHE 29 2HD PHE 29 2.717 1.136 -0.678 183 HE1 PHE 29 1HE PHE 29 1.135 -3.181 -2.545 184 HE2 PHE 29 2HE PHE 29 4.329 -0.690 -1.136 185 HZ PHE 29 HZ PHE 29 3.540 -2.846 -2.071 186 H LEU 30 H LEU 30 -0.990 2.938 -4.323 187 HA LEU 30 HA LEU 30 -1.973 5.449 -3.250 188 1HB LEU 30 1HB LEU 30 -1.287 4.355 -5.670 189 2HB LEU 30 2HB LEU 30 -3.034 4.313 -5.771 190 HG LEU 30 HG LEU 30 -3.191 6.695 -5.438 191 1HD1 LEU 30 1HD2 LEU 30 -0.588 6.343 -4.243 192 2HD1 LEU 30 2HD2 LEU 30 -1.655 7.744 -4.184 193 3HD1 LEU 30 3HD2 LEU 30 -0.502 7.573 -5.504 194 1HD2 LEU 30 1HD1 LEU 30 -2.803 6.351 -7.703 195 2HD2 LEU 30 2HD1 LEU 30 -1.201 5.665 -7.424 196 3HD2 LEU 30 3HD1 LEU 30 -1.449 7.407 -7.298 197 H ASN 31 H ASN 31 -3.643 5.438 -1.842 198 HA ASN 31 HA ASN 31 -5.722 3.341 -1.935 199 1HB ASN 31 1HB ASN 31 -4.649 4.127 0.171 200 2HB ASN 31 2HB ASN 31 -5.282 5.745 -0.130 201 1HD2 ASN 31 1HD2 ASN 31 -5.911 3.940 2.141 202 2HD2 ASN 31 2HD2 ASN 31 -7.579 3.670 2.078 203 H HIS 32 H HIS 32 -7.278 3.709 -3.483 204 HA HIS 32 HA HIS 32 -8.070 6.418 -4.284 205 1HB HIS 32 1HB HIS 32 -8.732 3.577 -5.012 206 2HB HIS 32 2HB HIS 32 -9.765 4.884 -5.590 207 HD1 HIS 32 1HD HIS 32 -8.937 6.207 -7.567 208 HD2 HIS 32 2HD HIS 32 -5.918 3.898 -5.856 209 HE1 HIS 32 1HE HIS 32 -6.927 6.409 -9.095 210 H ILE 33 H ILE 33 -8.928 4.398 -1.704 211 HA ILE 33 HA ILE 33 -11.783 5.178 -1.630 212 HB ILE 33 HB ILE 33 -10.454 3.998 0.768 213 1HG1 ILE 33 2HG1 ILE 33 -10.622 2.524 -1.878 214 2HG1 ILE 33 1HG1 ILE 33 -9.209 2.731 -0.849 215 1HG2 ILE 33 1HG2 ILE 33 -12.931 3.289 -0.833 216 2HG2 ILE 33 2HG2 ILE 33 -12.890 4.337 0.585 217 3HG2 ILE 33 3HG2 ILE 33 -12.500 2.624 0.742 218 1HD1 ILE 33 1HD1 ILE 33 -11.088 1.523 0.826 219 2HD1 ILE 33 2HD1 ILE 33 -9.706 0.733 0.066 220 3HD1 ILE 33 3HD1 ILE 33 -11.287 0.692 -0.719 221 H ASP 34 H ASP 34 -9.031 5.461 0.598 222 HA ASP 34 HA ASP 34 -10.221 7.880 1.827 223 1HB ASP 34 1HB ASP 34 -8.488 5.734 2.559 224 2HB ASP 34 2HB ASP 34 -7.584 7.235 2.756 225 H GLN 35 H GLN 35 -8.579 7.441 -0.971 226 HA GLN 35 HA GLN 35 -7.137 8.778 -2.276 227 1HB GLN 35 1HB GLN 35 -8.258 10.858 -0.369 228 2HB GLN 35 2HB GLN 35 -7.594 11.171 -1.972 229 1HG GLN 35 1HG GLN 35 -9.361 9.698 -2.947 230 2HG GLN 35 2HG GLN 35 -10.057 9.517 -1.336 231 1HE2 GLN 35 1HE2 GLN 35 -10.568 11.737 -0.221 232 2HE2 GLN 35 2HE2 GLN 35 -11.202 12.954 -1.221 233 H THR 36 H THR 36 -5.300 7.600 -1.068 234 HA THR 36 HA THR 36 -3.474 9.641 0.043 235 HB THR 36 HB THR 36 -3.203 7.967 2.084 236 HG1 THR 36 1HG THR 36 -5.933 7.647 1.427 237 1HG2 THR 36 1HG2 THR 36 -5.711 9.551 2.270 238 2HG2 THR 36 2HG2 THR 36 -4.254 10.427 1.798 239 3HG2 THR 36 3HG2 THR 36 -4.301 9.548 3.327 240 H THR 37 H THR 37 -1.310 8.514 0.662 241 HA THR 37 HA THR 37 -0.854 6.102 -1.065 242 HB THR 37 HB THR 37 1.148 7.130 -1.915 243 HG1 THR 37 1HG THR 37 0.664 9.365 -0.262 244 1HG2 THR 37 1HG2 THR 37 -1.368 8.243 -2.345 245 2HG2 THR 37 2HG2 THR 37 0.068 8.497 -3.337 246 3HG2 THR 37 3HG2 THR 37 -0.329 9.636 -2.051 247 H THR 38 H THR 38 -0.103 4.482 0.251 248 HA THR 38 HA THR 38 1.663 5.272 2.551 249 HB THR 38 HB THR 38 -0.627 4.378 3.119 250 HG1 THR 38 1HG THR 38 0.325 3.583 4.790 251 1HG2 THR 38 1HG2 THR 38 -1.222 2.125 2.612 252 2HG2 THR 38 2HG2 THR 38 0.402 1.751 2.038 253 3HG2 THR 38 3HG2 THR 38 -0.639 2.818 1.101 254 H TRP 39 H TRP 39 3.715 4.414 2.407 255 HA TRP 39 HA TRP 39 4.590 2.920 0.136 256 1HB TRP 39 1HB TRP 39 5.898 2.929 2.871 257 2HB TRP 39 2HB TRP 39 6.689 2.797 1.306 258 HD1 TRP 39 HD TRP 39 5.393 5.286 3.801 259 HE1 TRP 39 1HE TRP 39 5.953 7.679 3.017 260 HE3 TRP 39 3HE TRP 39 6.980 4.335 -0.984 261 HZ2 TRP 39 2HZ TRP 39 6.945 8.999 0.706 262 HZ3 TRP 39 3HZ TRP 39 7.739 6.181 -2.427 263 HH2 TRP 39 HH TRP 39 7.720 8.514 -1.597 264 H GLN 40 H GLN 40 3.898 1.843 3.479 265 HA GLN 40 HA GLN 40 4.140 -0.990 2.613 266 1HB GLN 40 1HB GLN 40 3.809 0.438 5.267 267 2HB GLN 40 2HB GLN 40 3.860 -1.318 5.119 268 1HG GLN 40 2HG GLN 40 6.110 -1.146 5.238 269 2HG GLN 40 1HG GLN 40 6.051 -0.443 3.621 270 1HE2 GLN 40 1HE2 GLN 40 5.253 0.768 6.939 271 2HE2 GLN 40 2HE2 GLN 40 6.132 2.211 6.777 272 H ASP 41 H ASP 41 2.366 -2.454 2.813 273 HA ASP 41 HA ASP 41 -0.209 -1.584 2.099 274 1HB ASP 41 2HB ASP 41 -0.867 -3.865 2.769 275 2HB ASP 41 1HB ASP 41 0.696 -3.893 1.955 276 HA PRO 42 HA PRO 42 -2.026 -0.066 5.806 277 1HB PRO 42 1HB PRO 42 -4.616 -0.924 5.573 278 2HB PRO 42 2HB PRO 42 -3.941 0.394 4.596 279 1HG PRO 42 2HG PRO 42 -4.399 -2.462 3.881 280 2HG PRO 42 1HG PRO 42 -4.626 -1.007 2.902 281 1HD PRO 42 1HD PRO 42 -2.467 -2.668 2.679 282 2HD PRO 42 2HD PRO 42 -2.423 -0.938 2.276 283 H ARG 43 H ARG 43 -2.214 -3.482 5.091 284 HA ARG 43 HA ARG 43 -3.144 -4.222 7.790 285 1HB ARG 43 1HB ARG 43 -3.367 -5.316 5.317 286 2HB ARG 43 2HB ARG 43 -1.968 -6.207 5.916 287 1HG ARG 43 2HG ARG 43 -3.170 -7.204 7.638 288 2HG ARG 43 1HG ARG 43 -4.359 -5.901 7.700 289 1HD ARG 43 1HD ARG 43 -5.017 -6.710 5.299 290 2HD ARG 43 2HD ARG 43 -4.187 -8.207 5.763 291 HE ARG 43 HE ARG 43 -5.914 -7.347 7.895 292 1HH1 ARG 43 1HH2 ARG 43 -5.972 -8.764 4.716 293 2HH1 ARG 43 2HH2 ARG 43 -7.457 -9.604 4.997 294 1HH2 ARG 43 1HH1 ARG 43 -7.842 -8.447 8.236 295 2HH2 ARG 43 2HH1 ARG 43 -8.508 -9.427 6.974 296 H LYS 44 H LYS 44 -1.717 -6.055 8.857 297 HA LYS 44 HA LYS 44 1.058 -4.974 9.064 298 1HB LYS 44 2HB LYS 44 -0.748 -5.358 10.968 299 2HB LYS 44 1HB LYS 44 -0.153 -7.016 10.900 300 1HG LYS 44 1HG LYS 44 1.720 -6.447 12.015 301 2HG LYS 44 2HG LYS 44 2.064 -5.156 10.865 302 1HD LYS 44 1HD LYS 44 1.026 -3.547 12.152 303 2HD LYS 44 2HD LYS 44 -0.125 -4.691 12.842 304 1HE LYS 44 2HE LYS 44 1.189 -4.736 14.695 305 2HE LYS 44 1HE LYS 44 2.417 -5.562 13.717 306 1HZ LYS 44 1HZ LYS 44 3.375 -3.545 14.540 307 2HZ LYS 44 2HZ LYS 44 2.037 -2.630 14.036 308 3HZ LYS 44 3HZ LYS 44 3.078 -3.323 12.885 309 1H ACE 45 1H ACE 45 8.691 13.477 5.978 310 2H ACE 45 2H ACE 45 9.691 12.123 6.504 311 3H ACE 45 3H ACE 45 8.099 12.374 7.221 312 HA PRO 46 HA PRO 46 8.775 11.739 2.530 313 1HB PRO 46 2HB PRO 46 9.308 9.166 1.773 314 2HB PRO 46 1HB PRO 46 10.579 10.331 2.196 315 1HG PRO 46 2HG PRO 46 9.419 8.126 3.813 316 2HG PRO 46 1HG PRO 46 11.090 8.701 3.719 317 1HD PRO 46 2HD PRO 46 9.383 9.311 5.764 318 2HD PRO 46 1HD PRO 46 10.756 10.330 5.279 319 H LEU 47 H LEU 47 6.765 11.766 1.600 320 HA LEU 47 HA LEU 47 5.094 9.421 1.360 321 1HB LEU 47 2HB LEU 47 4.942 10.034 3.811 322 2HB LEU 47 1HB LEU 47 4.198 11.553 3.324 323 HG LEU 47 HG LEU 47 2.570 9.726 3.983 324 1HD1 LEU 47 1HD2 LEU 47 2.328 11.683 2.130 325 2HD1 LEU 47 2HD2 LEU 47 1.010 10.593 2.560 326 3HD1 LEU 47 3HD2 LEU 47 1.987 10.272 1.128 327 1HD2 LEU 47 1HD1 LEU 47 2.486 7.728 2.907 328 2HD2 LEU 47 2HD1 LEU 47 4.142 8.108 2.439 329 3HD2 LEU 47 3HD1 LEU 47 2.814 8.455 1.334 330 HA PRO 48 HA PRO 48 4.039 12.534 -1.749 331 1HB PRO 48 2HB PRO 48 2.719 10.810 -3.421 332 2HB PRO 48 1HB PRO 48 4.485 10.964 -3.382 333 1HG PRO 48 2HG PRO 48 2.726 8.917 -2.110 334 2HG PRO 48 1HG PRO 48 4.276 8.709 -2.938 335 1HD PRO 48 2HD PRO 48 4.037 8.730 -0.234 336 2HD PRO 48 1HD PRO 48 5.492 9.302 -1.080 337 HA PRO 49 HA PRO 49 -0.044 12.931 0.159 338 1HB PRO 49 1HB PRO 49 -0.448 15.535 -0.585 339 2HB PRO 49 2HB PRO 49 0.536 15.070 0.814 340 1HG PRO 49 1HG PRO 49 1.390 15.860 -1.932 341 2HG PRO 49 2HG PRO 49 2.103 16.279 -0.368 342 1HD PRO 49 2HD PRO 49 3.120 14.360 -2.010 343 2HD PRO 49 1HD PRO 49 3.288 14.315 -0.244 344 H TYR 50 H TYR 50 -1.530 11.806 -1.075 345 HA TYR 50 HA TYR 50 -1.851 11.824 -3.868 346 1HB TYR 50 2HB TYR 50 -2.872 10.396 -1.925 347 2HB TYR 50 1HB TYR 50 -4.170 11.589 -1.958 348 HD1 TYR 50 1HD TYR 50 -2.098 10.037 -4.674 349 HD2 TYR 50 2HD TYR 50 -6.023 10.673 -3.047 350 HE1 TYR 50 1HE TYR 50 -3.099 8.899 -6.639 351 HE2 TYR 50 2HE TYR 50 -7.022 9.536 -5.011 352 HH TYR 50 HH TYR 50 -5.596 9.097 -7.800 Start of MODEL 3 1 H PHE 5 H PHE 5 1.937 -18.934 11.585 2 HA PHE 5 HA PHE 5 4.429 -17.529 11.676 3 1HB PHE 5 2HB PHE 5 3.389 -20.262 11.509 4 2HB PHE 5 1HB PHE 5 4.933 -20.075 10.678 5 HD1 PHE 5 1HD PHE 5 6.626 -18.432 12.060 6 HD2 PHE 5 2HD PHE 5 3.519 -20.869 13.748 7 HE1 PHE 5 1HE PHE 5 7.802 -18.417 14.243 8 HE2 PHE 5 2HE PHE 5 4.694 -20.853 15.932 9 HZ PHE 5 HZ PHE 5 6.835 -19.627 16.180 10 H GLU 6 H GLU 6 3.717 -19.822 9.060 11 HA GLU 6 HA GLU 6 4.867 -17.843 7.126 12 1HB GLU 6 2HB GLU 6 4.701 -20.872 7.169 13 2HB GLU 6 1HB GLU 6 5.366 -19.944 5.826 14 1HG GLU 6 2HG GLU 6 6.373 -19.635 8.661 15 2HG GLU 6 1HG GLU 6 7.058 -20.811 7.540 16 H ILE 7 H ILE 7 2.189 -17.428 7.692 17 HA ILE 7 HA ILE 7 0.232 -18.871 6.277 18 HB ILE 7 HB ILE 7 -0.969 -16.690 6.299 19 1HG1 ILE 7 2HG1 ILE 7 0.933 -15.074 7.656 20 2HG1 ILE 7 1HG1 ILE 7 1.737 -15.707 6.220 21 1HG2 ILE 7 1HG2 ILE 7 -1.072 -16.512 8.646 22 2HG2 ILE 7 2HG2 ILE 7 0.641 -16.884 8.841 23 3HG2 ILE 7 3HG2 ILE 7 -0.494 -18.158 8.392 24 1HD1 ILE 7 1HD1 ILE 7 -1.027 -14.815 5.737 25 2HD1 ILE 7 2HD1 ILE 7 0.439 -14.482 4.815 26 3HD1 ILE 7 3HD1 ILE 7 0.061 -13.523 6.246 27 HA PRO 8 HA PRO 8 1.170 -18.178 2.029 28 1HB PRO 8 1HB PRO 8 -1.336 -18.179 0.928 29 2HB PRO 8 2HB PRO 8 -0.534 -19.651 1.504 30 1HG PRO 8 2HG PRO 8 -2.625 -17.985 2.820 31 2HG PRO 8 1HG PRO 8 -2.445 -19.744 2.785 32 1HD PRO 8 1HD PRO 8 -1.731 -18.190 4.916 33 2HD PRO 8 2HD PRO 8 -0.968 -19.750 4.540 34 H ASP 9 H ASP 9 -0.145 -16.725 0.110 35 HA ASP 9 HA ASP 9 -0.286 -13.964 1.283 36 1HB ASP 9 2HB ASP 9 1.711 -14.727 -0.173 37 2HB ASP 9 1HB ASP 9 0.573 -14.696 -1.521 38 H ASP 10 H ASP 10 -2.701 -14.869 1.372 39 HA ASP 10 HA ASP 10 -4.298 -15.247 -0.913 40 1HB ASP 10 2HB ASP 10 -5.060 -15.571 1.381 41 2HB ASP 10 1HB ASP 10 -4.864 -13.854 1.725 42 H VAL 11 H VAL 11 -4.458 -12.160 0.870 43 HA VAL 11 HA VAL 11 -4.174 -10.699 -1.722 44 HB VAL 11 HB VAL 11 -6.550 -11.063 -1.292 45 1HG1 VAL 11 1HG1 VAL 11 -7.591 -10.320 0.798 46 2HG1 VAL 11 2HG1 VAL 11 -6.032 -9.757 1.397 47 3HG1 VAL 11 3HG1 VAL 11 -6.311 -11.481 1.151 48 1HG2 VAL 11 1HG2 VAL 11 -7.305 -8.758 -1.255 49 2HG2 VAL 11 2HG2 VAL 11 -5.773 -8.820 -2.128 50 3HG2 VAL 11 3HG2 VAL 11 -5.817 -8.241 -0.464 51 HA PRO 12 HA PRO 12 -1.615 -8.271 0.996 52 1HB PRO 12 2HB PRO 12 -1.027 -6.250 -0.758 53 2HB PRO 12 1HB PRO 12 -0.254 -7.844 -0.814 54 1HG PRO 12 2HG PRO 12 -2.432 -6.729 -2.503 55 2HG PRO 12 1HG PRO 12 -1.113 -7.821 -2.936 56 1HD PRO 12 2HD PRO 12 -3.714 -8.608 -2.488 57 2HD PRO 12 1HD PRO 12 -2.302 -9.674 -2.351 58 H LEU 13 H LEU 13 -2.970 -5.681 -0.997 59 HA LEU 13 HA LEU 13 -4.102 -4.437 1.439 60 1HB LEU 13 2HB LEU 13 -3.633 -3.579 -1.431 61 2HB LEU 13 1HB LEU 13 -4.412 -2.537 -0.238 62 HG LEU 13 HG LEU 13 -2.322 -3.081 1.234 63 1HD1 LEU 13 1HD2 LEU 13 -1.656 -4.293 -1.361 64 2HD1 LEU 13 2HD2 LEU 13 -0.932 -4.564 0.224 65 3HD1 LEU 13 3HD2 LEU 13 -0.417 -3.193 -0.759 66 1HD2 LEU 13 1HD1 LEU 13 -2.400 -1.266 -1.173 67 2HD2 LEU 13 2HD1 LEU 13 -1.017 -1.273 -0.081 68 3HD2 LEU 13 3HD1 LEU 13 -2.616 -0.846 0.525 69 HA PRO 14 HA PRO 14 -8.262 -5.493 0.482 70 1HB PRO 14 2HB PRO 14 -9.624 -3.262 1.296 71 2HB PRO 14 1HB PRO 14 -8.910 -4.430 2.422 72 1HG PRO 14 1HG PRO 14 -7.899 -1.772 1.546 73 2HG PRO 14 2HG PRO 14 -7.827 -2.536 3.140 74 1HD PRO 14 2HD PRO 14 -5.715 -2.429 1.400 75 2HD PRO 14 1HD PRO 14 -5.915 -3.688 2.636 76 H ALA 15 H ALA 15 -10.375 -3.950 -0.418 77 HA ALA 15 HA ALA 15 -9.725 -3.581 -3.222 78 1HB ALA 15 1HB ALA 15 -12.117 -3.241 -1.426 79 2HB ALA 15 2HB ALA 15 -11.875 -4.394 -2.739 80 3HB ALA 15 3HB ALA 15 -12.189 -2.696 -3.102 81 H GLY 16 H GLY 16 -10.439 -1.483 -4.350 82 1HA GLY 16 1HA GLY 16 -10.201 0.829 -4.664 83 2HA GLY 16 2HA GLY 16 -10.484 1.008 -2.934 84 H TRP 17 H TRP 17 -7.890 -1.108 -3.646 85 HA TRP 17 HA TRP 17 -5.946 1.069 -2.976 86 1HB TRP 17 1HB TRP 17 -6.393 -1.756 -2.173 87 2HB TRP 17 2HB TRP 17 -4.710 -1.250 -2.332 88 HD1 TRP 17 HD TRP 17 -7.781 -0.799 -0.199 89 HE1 TRP 17 1HE TRP 17 -7.192 0.676 1.840 90 HE3 TRP 17 3HE TRP 17 -3.131 0.751 -1.570 91 HZ2 TRP 17 2HZ TRP 17 -5.009 2.302 2.759 92 HZ3 TRP 17 3HZ TRP 17 -1.824 2.257 -0.114 93 HH2 TRP 17 HH TRP 17 -2.742 3.033 2.042 94 H GLU 18 H GLU 18 -4.061 1.247 -4.247 95 HA GLU 18 HA GLU 18 -3.784 -0.713 -6.504 96 1HB GLU 18 1HB GLU 18 -4.388 2.136 -6.510 97 2HB GLU 18 2HB GLU 18 -2.932 1.785 -7.433 98 1HG GLU 18 1HG GLU 18 -4.651 1.509 -9.016 99 2HG GLU 18 2HG GLU 18 -4.317 -0.139 -8.486 100 H MET 19 H MET 19 -1.896 -1.726 -5.573 101 HA MET 19 HA MET 19 0.303 -0.223 -4.477 102 1HB MET 19 1HB MET 19 1.508 -2.369 -4.794 103 2HB MET 19 2HB MET 19 -0.041 -2.612 -4.010 104 1HG MET 19 1HG MET 19 -0.801 -2.878 -6.595 105 2HG MET 19 2HG MET 19 0.874 -3.398 -6.737 106 1HE MET 19 1HE MET 19 -1.838 -3.253 -4.374 107 2HE MET 19 2HE MET 19 -1.529 -4.593 -3.273 108 3HE MET 19 3HE MET 19 -2.666 -4.800 -4.601 109 H ALA 20 H ALA 20 1.701 0.996 -5.611 110 HA ALA 20 HA ALA 20 2.530 0.217 -8.336 111 1HB ALA 20 1HB ALA 20 0.557 2.290 -7.626 112 2HB ALA 20 2HB ALA 20 0.857 1.527 -9.186 113 3HB ALA 20 3HB ALA 20 1.843 2.890 -8.669 114 H LYS 21 H LYS 21 3.715 2.951 -8.756 115 HA LYS 21 HA LYS 21 5.600 2.933 -6.439 116 1HB LYS 21 1HB LYS 21 7.391 3.364 -8.139 117 2HB LYS 21 2HB LYS 21 6.582 1.814 -8.371 118 1HG LYS 21 2HG LYS 21 5.319 2.618 -10.205 119 2HG LYS 21 1HG LYS 21 5.638 4.304 -9.793 120 1HD LYS 21 2HD LYS 21 7.966 4.082 -10.423 121 2HD LYS 21 1HD LYS 21 7.785 2.341 -10.646 122 1HE LYS 21 1HE LYS 21 7.602 3.143 -12.856 123 2HE LYS 21 2HE LYS 21 5.900 3.062 -12.362 124 1HZ LYS 21 1HZ LYS 21 6.216 5.392 -11.504 125 2HZ LYS 21 2HZ LYS 21 6.252 5.239 -13.196 126 3HZ LYS 21 3HZ LYS 21 7.699 5.427 -12.326 127 H THR 22 H THR 22 6.789 4.929 -6.101 128 HA THR 22 HA THR 22 5.278 7.318 -7.131 129 HB THR 22 HB THR 22 4.585 7.099 -4.904 130 HG1 THR 22 1HG THR 22 5.309 9.144 -5.097 131 1HG2 THR 22 1HG2 THR 22 6.002 6.462 -3.034 132 2HG2 THR 22 2HG2 THR 22 7.440 6.508 -4.055 133 3HG2 THR 22 3HG2 THR 22 6.212 5.270 -4.314 134 H SER 23 H SER 23 6.651 9.388 -6.492 135 HA SER 23 HA SER 23 9.076 9.296 -8.048 136 1HB SER 23 1HB SER 23 7.569 11.246 -7.813 137 2HB SER 23 2HB SER 23 7.991 11.361 -6.105 138 HG SER 23 HG SER 23 9.545 11.894 -8.375 139 H SER 24 H SER 24 10.434 7.713 -6.986 140 HA SER 24 HA SER 24 12.342 8.726 -5.139 141 1HB SER 24 1HB SER 24 9.843 7.922 -3.985 142 2HB SER 24 2HB SER 24 11.085 6.788 -3.456 143 HG SER 24 HG SER 24 12.325 8.554 -2.771 144 H GLY 25 H GLY 25 10.626 5.917 -6.357 145 1HA GLY 25 2HA GLY 25 11.879 4.196 -7.596 146 2HA GLY 25 1HA GLY 25 13.229 4.463 -6.491 147 H GLN 26 H GLN 26 9.939 4.365 -5.329 148 HA GLN 26 HA GLN 26 10.397 1.617 -4.228 149 1HB GLN 26 1HB GLN 26 10.966 3.455 -2.623 150 2HB GLN 26 2HB GLN 26 9.313 4.049 -2.768 151 1HG GLN 26 1HG GLN 26 8.939 2.684 -0.978 152 2HG GLN 26 2HG GLN 26 8.848 1.426 -2.209 153 1HE2 GLN 26 1HE2 GLN 26 10.179 1.885 0.729 154 2HE2 GLN 26 2HE2 GLN 26 11.631 1.024 0.558 155 H ARG 27 H ARG 27 8.438 0.430 -3.835 156 HA ARG 27 HA ARG 27 6.188 1.229 -5.535 157 1HB ARG 27 1HB ARG 27 7.202 -1.183 -4.241 158 2HB ARG 27 2HB ARG 27 5.463 -1.015 -4.024 159 1HG ARG 27 2HG ARG 27 5.505 -2.051 -6.097 160 2HG ARG 27 1HG ARG 27 5.534 -0.352 -6.583 161 1HD ARG 27 1HD ARG 27 7.302 -1.342 -7.840 162 2HD ARG 27 2HD ARG 27 8.135 -0.604 -6.459 163 HE ARG 27 HE ARG 27 8.640 -2.788 -5.712 164 1HH1 ARG 27 1HH2 ARG 27 5.885 -2.836 -7.840 165 2HH1 ARG 27 2HH2 ARG 27 5.753 -4.559 -7.807 166 1HH2 ARG 27 1HH1 ARG 27 8.447 -5.024 -5.686 167 2HH2 ARG 27 2HH1 ARG 27 7.191 -5.791 -6.598 168 H TYR 28 H TYR 28 4.669 2.562 -4.778 169 HA TYR 28 HA TYR 28 4.094 2.510 -1.851 170 1HB TYR 28 1HB TYR 28 3.459 4.773 -2.027 171 2HB TYR 28 2HB TYR 28 4.837 4.651 -3.107 172 HD1 TYR 28 1HD TYR 28 2.982 3.093 -5.283 173 HD2 TYR 28 2HD TYR 28 2.737 6.822 -3.169 174 HE1 TYR 28 1HE TYR 28 1.683 4.055 -7.132 175 HE2 TYR 28 2HE TYR 28 1.418 7.771 -5.023 176 HH TYR 28 HH TYR 28 1.022 7.428 -7.356 177 H PHE 29 H PHE 29 1.692 3.124 -1.481 178 HA PHE 29 HA PHE 29 0.077 1.429 -3.323 179 1HB PHE 29 2HB PHE 29 0.159 1.598 -0.294 180 2HB PHE 29 1HB PHE 29 -1.044 0.667 -1.199 181 HD1 PHE 29 1HD PHE 29 2.655 1.079 -0.681 182 HD2 PHE 29 2HD PHE 29 -0.500 -1.414 -2.187 183 HE1 PHE 29 1HE PHE 29 4.286 -0.735 -1.121 184 HE2 PHE 29 2HE PHE 29 1.134 -3.229 -2.612 185 HZ PHE 29 HZ PHE 29 3.526 -2.887 -2.087 186 H LEU 30 H LEU 30 -1.023 2.855 -4.412 187 HA LEU 30 HA LEU 30 -1.929 5.412 -3.389 188 1HB LEU 30 1HB LEU 30 -1.303 4.245 -5.786 189 2HB LEU 30 2HB LEU 30 -3.053 4.220 -5.864 190 HG LEU 30 HG LEU 30 -3.182 6.608 -5.624 191 1HD1 LEU 30 1HD2 LEU 30 -0.498 7.478 -5.720 192 2HD1 LEU 30 2HD2 LEU 30 -0.571 6.281 -4.428 193 3HD1 LEU 30 3HD2 LEU 30 -1.643 7.681 -4.398 194 1HD2 LEU 30 1HD1 LEU 30 -2.796 6.184 -7.874 195 2HD2 LEU 30 2HD1 LEU 30 -1.201 5.496 -7.572 196 3HD2 LEU 30 3HD1 LEU 30 -1.434 7.243 -7.506 197 H ASN 31 H ASN 31 -3.546 5.430 -1.909 198 HA ASN 31 HA ASN 31 -5.676 3.392 -1.918 199 1HB ASN 31 1HB ASN 31 -4.544 4.221 0.140 200 2HB ASN 31 2HB ASN 31 -5.158 5.838 -0.192 201 1HD2 ASN 31 1HD2 ASN 31 -5.761 4.077 2.133 202 2HD2 ASN 31 2HD2 ASN 31 -7.436 3.846 2.116 203 H HIS 32 H HIS 32 -7.238 3.747 -3.464 204 HA HIS 32 HA HIS 32 -8.028 6.455 -4.283 205 1HB HIS 32 1HB HIS 32 -8.317 3.673 -5.141 206 2HB HIS 32 2HB HIS 32 -9.805 4.595 -5.346 207 HD1 HIS 32 1HD HIS 32 -9.707 6.692 -6.920 208 HD2 HIS 32 2HD HIS 32 -6.192 4.450 -6.839 209 HE1 HIS 32 1HE HIS 32 -8.306 7.484 -8.876 210 H ILE 33 H ILE 33 -8.833 4.509 -1.654 211 HA ILE 33 HA ILE 33 -11.706 5.240 -1.582 212 HB ILE 33 HB ILE 33 -10.352 4.108 0.826 213 1HG1 ILE 33 1HG1 ILE 33 -10.502 2.592 -1.800 214 2HG1 ILE 33 2HG1 ILE 33 -9.086 2.844 -0.785 215 1HG2 ILE 33 1HG2 ILE 33 -12.420 3.200 1.179 216 2HG2 ILE 33 2HG2 ILE 33 -12.648 2.788 -0.521 217 3HG2 ILE 33 3HG2 ILE 33 -12.917 4.442 0.030 218 1HD1 ILE 33 1HD1 ILE 33 -9.605 0.728 -0.071 219 2HD1 ILE 33 2HD1 ILE 33 -11.316 0.900 -0.461 220 3HD1 ILE 33 3HD1 ILE 33 -10.671 1.620 1.014 221 H ASP 34 H ASP 34 -8.943 5.583 0.626 222 HA ASP 34 HA ASP 34 -10.150 8.028 1.799 223 1HB ASP 34 1HB ASP 34 -8.609 5.870 2.699 224 2HB ASP 34 2HB ASP 34 -7.496 7.239 2.719 225 H GLN 35 H GLN 35 -8.520 7.557 -0.968 226 HA GLN 35 HA GLN 35 -7.029 8.844 -2.271 227 1HB GLN 35 2HB GLN 35 -8.084 10.960 -0.367 228 2HB GLN 35 1HB GLN 35 -7.411 11.249 -1.971 229 1HG GLN 35 2HG GLN 35 -9.317 9.404 -2.569 230 2HG GLN 35 1HG GLN 35 -10.078 10.211 -1.198 231 1HE2 GLN 35 1HE2 GLN 35 -11.639 11.021 -2.950 232 2HE2 GLN 35 2HE2 GLN 35 -11.199 12.407 -3.824 233 H THR 36 H THR 36 -5.200 7.638 -1.119 234 HA THR 36 HA THR 36 -3.345 9.623 0.046 235 HB THR 36 HB THR 36 -3.080 7.885 2.029 236 HG1 THR 36 1HG THR 36 -5.036 6.891 2.493 237 1HG2 THR 36 1HG2 THR 36 -5.580 9.509 2.207 238 2HG2 THR 36 2HG2 THR 36 -4.066 10.351 1.879 239 3HG2 THR 36 3HG2 THR 36 -4.240 9.386 3.345 240 H THR 37 H THR 37 -1.187 8.469 0.596 241 HA THR 37 HA THR 37 -0.773 6.068 -1.151 242 HB THR 37 HB THR 37 1.187 7.117 -2.092 243 HG1 THR 37 1HG THR 37 1.958 8.210 -0.328 244 1HG2 THR 37 1HG2 THR 37 -1.367 8.060 -2.528 245 2HG2 THR 37 2HG2 THR 37 0.044 8.434 -3.519 246 3HG2 THR 37 3HG2 THR 37 -0.450 9.538 -2.238 247 H THR 38 H THR 38 0.146 4.479 0.080 248 HA THR 38 HA THR 38 1.977 5.338 2.311 249 HB THR 38 HB THR 38 -0.221 4.381 3.034 250 HG1 THR 38 1HG THR 38 1.072 3.805 4.573 251 1HG2 THR 38 1HG2 THR 38 -0.442 2.893 1.016 252 2HG2 THR 38 2HG2 THR 38 -0.784 2.091 2.546 253 3HG2 THR 38 3HG2 THR 38 0.763 1.828 1.739 254 H TRP 39 H TRP 39 3.842 3.898 2.631 255 HA TRP 39 HA TRP 39 4.696 2.630 0.092 256 1HB TRP 39 1HB TRP 39 6.233 2.853 2.695 257 2HB TRP 39 2HB TRP 39 6.887 2.702 1.069 258 HD1 TRP 39 HD TRP 39 5.141 5.218 3.372 259 HE1 TRP 39 1HE TRP 39 5.635 7.600 2.518 260 HE3 TRP 39 3HE TRP 39 7.555 4.130 -1.014 261 HZ2 TRP 39 2HZ TRP 39 6.882 8.870 0.302 262 HZ3 TRP 39 3HZ TRP 39 8.393 5.950 -2.458 263 HH2 TRP 39 HH TRP 39 8.058 8.319 -1.813 264 H GLN 40 H GLN 40 4.542 1.692 3.552 265 HA GLN 40 HA GLN 40 5.001 -1.121 3.001 266 1HB GLN 40 1HB GLN 40 4.478 -1.317 5.409 267 2HB GLN 40 2HB GLN 40 5.560 0.046 5.116 268 1HG GLN 40 2HG GLN 40 3.141 1.264 4.837 269 2HG GLN 40 1HG GLN 40 2.745 0.033 6.036 270 1HE2 GLN 40 1HE2 GLN 40 5.332 2.473 5.388 271 2HE2 GLN 40 2HE2 GLN 40 5.559 2.878 7.019 272 H ASP 41 H ASP 41 2.961 -2.270 4.651 273 HA ASP 41 HA ASP 41 0.533 -1.853 2.937 274 1HB ASP 41 1HB ASP 41 1.890 -4.314 4.051 275 2HB ASP 41 2HB ASP 41 0.219 -4.359 3.491 276 HA PRO 42 HA PRO 42 -1.472 -1.064 6.809 277 1HB PRO 42 1HB PRO 42 -4.069 -1.381 6.006 278 2HB PRO 42 2HB PRO 42 -3.102 0.051 5.606 279 1HG PRO 42 2HG PRO 42 -3.765 -2.324 3.935 280 2HG PRO 42 1HG PRO 42 -3.655 -0.620 3.476 281 1HD PRO 42 1HD PRO 42 -1.698 -2.464 2.971 282 2HD PRO 42 2HD PRO 42 -1.391 -0.726 3.158 283 H ARG 43 H ARG 43 -2.292 -3.944 4.908 284 HA ARG 43 HA ARG 43 -2.691 -5.433 7.480 285 1HB ARG 43 1HB ARG 43 -4.786 -4.749 6.126 286 2HB ARG 43 2HB ARG 43 -4.247 -5.937 4.939 287 1HG ARG 43 1HG ARG 43 -4.176 -7.641 6.798 288 2HG ARG 43 2HG ARG 43 -4.923 -6.440 7.851 289 1HD ARG 43 2HD ARG 43 -6.815 -6.266 6.174 290 2HD ARG 43 1HD ARG 43 -6.098 -7.649 5.324 291 HE ARG 43 HE ARG 43 -6.200 -8.478 7.969 292 1HH1 ARG 43 1HH2 ARG 43 -8.517 -7.210 5.701 293 2HH1 ARG 43 2HH2 ARG 43 -9.843 -8.063 6.411 294 1HH2 ARG 43 1HH1 ARG 43 -7.937 -9.575 8.874 295 2HH2 ARG 43 2HH1 ARG 43 -9.520 -9.392 8.193 296 H LYS 44 H LYS 44 -1.589 -7.381 7.542 297 HA LYS 44 HA LYS 44 -0.094 -9.076 6.849 298 1HB LYS 44 2HB LYS 44 -2.085 -8.642 4.656 299 2HB LYS 44 1HB LYS 44 -0.730 -9.727 4.343 300 1HG LYS 44 1HG LYS 44 -1.378 -11.226 6.021 301 2HG LYS 44 2HG LYS 44 -2.315 -10.007 6.884 302 1HD LYS 44 2HD LYS 44 -4.173 -10.626 5.776 303 2HD LYS 44 1HD LYS 44 -3.385 -10.285 4.236 304 1HE LYS 44 2HE LYS 44 -2.200 -12.665 4.919 305 2HE LYS 44 1HE LYS 44 -3.834 -12.881 5.576 306 1HZ LYS 44 1HZ LYS 44 -3.518 -13.420 3.127 307 2HZ LYS 44 2HZ LYS 44 -3.344 -11.749 2.879 308 3HZ LYS 44 3HZ LYS 44 -4.795 -12.371 3.508 309 1H ACE 45 1H ACE 45 9.282 13.793 3.998 310 2H ACE 45 2H ACE 45 9.339 13.091 5.615 311 3H ACE 45 3H ACE 45 7.961 14.079 5.133 312 HA PRO 46 HA PRO 46 8.949 11.066 1.866 313 1HB PRO 46 2HB PRO 46 9.075 8.363 2.260 314 2HB PRO 46 1HB PRO 46 10.493 9.423 2.382 315 1HG PRO 46 2HG PRO 46 8.822 8.245 4.538 316 2HG PRO 46 1HG PRO 46 10.572 8.508 4.479 317 1HD PRO 46 2HD PRO 46 8.834 10.119 5.841 318 2HD PRO 46 1HD PRO 46 10.402 10.662 5.209 319 H LEU 47 H LEU 47 6.839 11.489 1.159 320 HA LEU 47 HA LEU 47 4.939 9.320 1.058 321 1HB LEU 47 1HB LEU 47 4.720 9.919 3.428 322 2HB LEU 47 2HB LEU 47 4.425 11.603 2.991 323 HG LEU 47 HG LEU 47 2.563 10.244 1.463 324 1HD1 LEU 47 1HD2 LEU 47 3.046 8.808 4.069 325 2HD1 LEU 47 2HD2 LEU 47 2.777 8.124 2.464 326 3HD1 LEU 47 3HD2 LEU 47 1.435 8.849 3.350 327 1HD2 LEU 47 1HD1 LEU 47 0.960 11.299 2.873 328 2HD2 LEU 47 2HD1 LEU 47 2.390 12.329 2.957 329 3HD2 LEU 47 3HD1 LEU 47 2.027 11.216 4.275 330 HA PRO 48 HA PRO 48 4.197 12.407 -2.178 331 1HB PRO 48 2HB PRO 48 2.876 10.703 -3.868 332 2HB PRO 48 1HB PRO 48 4.644 10.781 -3.759 333 1HG PRO 48 1HG PRO 48 2.747 8.831 -2.538 334 2HG PRO 48 2HG PRO 48 4.330 8.549 -3.277 335 1HD PRO 48 1HD PRO 48 3.929 8.644 -0.584 336 2HD PRO 48 2HD PRO 48 5.463 9.101 -1.356 337 HA PRO 49 HA PRO 49 0.065 13.361 -0.905 338 1HB PRO 49 1HB PRO 49 -0.549 15.238 -2.800 339 2HB PRO 49 2HB PRO 49 0.533 15.563 -1.433 340 1HG PRO 49 1HG PRO 49 1.189 14.940 -4.272 341 2HG PRO 49 2HG PRO 49 1.962 16.079 -3.161 342 1HD PRO 49 2HD PRO 49 2.981 13.614 -3.765 343 2HD PRO 49 1HD PRO 49 3.294 14.461 -2.236 344 H TYR 50 H TYR 50 -2.079 14.004 -2.544 345 HA TYR 50 HA TYR 50 -2.319 12.164 -4.802 346 1HB TYR 50 2HB TYR 50 -2.353 10.738 -2.698 347 2HB TYR 50 1HB TYR 50 -3.853 11.554 -2.260 348 HD1 TYR 50 1HD TYR 50 -2.336 9.934 -5.293 349 HD2 TYR 50 2HD TYR 50 -5.828 10.483 -2.853 350 HE1 TYR 50 1HE TYR 50 -3.607 8.394 -6.765 351 HE2 TYR 50 2HE TYR 50 -7.099 8.945 -4.324 352 HH TYR 50 HH TYR 50 -6.865 7.343 -5.948 Start of MODEL 4 1 H PHE 5 H PHE 5 6.292 -17.542 14.568 2 HA PHE 5 HA PHE 5 8.705 -16.292 15.837 3 1HB PHE 5 2HB PHE 5 8.748 -18.557 14.351 4 2HB PHE 5 1HB PHE 5 8.874 -17.357 13.065 5 HD1 PHE 5 1HD PHE 5 10.391 -15.192 14.292 6 HD2 PHE 5 2HD PHE 5 10.899 -19.440 14.675 7 HE1 PHE 5 1HE PHE 5 12.786 -14.855 14.839 8 HE2 PHE 5 2HE PHE 5 13.295 -19.104 15.223 9 HZ PHE 5 HZ PHE 5 14.238 -16.811 15.305 10 H GLU 6 H GLU 6 7.447 -14.261 15.738 11 HA GLU 6 HA GLU 6 6.790 -12.247 14.688 12 1HB GLU 6 2HB GLU 6 9.259 -13.121 13.762 13 2HB GLU 6 1HB GLU 6 8.374 -12.780 12.276 14 1HG GLU 6 2HG GLU 6 8.183 -10.527 12.744 15 2HG GLU 6 1HG GLU 6 8.187 -10.783 14.489 16 H ILE 7 H ILE 7 6.063 -11.441 12.304 17 HA ILE 7 HA ILE 7 4.301 -13.592 11.171 18 HB ILE 7 HB ILE 7 2.652 -11.778 10.847 19 1HG1 ILE 7 2HG1 ILE 7 3.750 -9.729 12.473 20 2HG1 ILE 7 1HG1 ILE 7 4.994 -10.158 11.300 21 1HG2 ILE 7 1HG2 ILE 7 3.825 -11.960 13.638 22 2HG2 ILE 7 2HG2 ILE 7 2.565 -12.989 12.955 23 3HG2 ILE 7 3HG2 ILE 7 2.239 -11.283 13.268 24 1HD1 ILE 7 1HD1 ILE 7 3.693 -9.531 9.484 25 2HD1 ILE 7 2HD1 ILE 7 3.110 -8.386 10.694 26 3HD1 ILE 7 3HD1 ILE 7 2.178 -9.838 10.333 27 HA PRO 8 HA PRO 8 6.303 -12.570 7.358 28 1HB PRO 8 1HB PRO 8 4.490 -13.655 5.620 29 2HB PRO 8 2HB PRO 8 5.616 -14.634 6.579 30 1HG PRO 8 1HG PRO 8 2.728 -14.059 7.036 31 2HG PRO 8 2HG PRO 8 3.633 -15.559 7.289 32 1HD PRO 8 1HD PRO 8 2.933 -13.837 9.300 33 2HD PRO 8 2HD PRO 8 4.339 -14.922 9.372 34 H ASP 9 H ASP 9 5.677 -11.440 5.200 35 HA ASP 9 HA ASP 9 3.637 -9.315 5.778 36 1HB ASP 9 2HB ASP 9 6.311 -9.050 5.449 37 2HB ASP 9 1HB ASP 9 5.796 -8.924 3.768 38 H ASP 10 H ASP 10 2.575 -11.583 4.674 39 HA ASP 10 HA ASP 10 2.589 -11.303 1.719 40 1HB ASP 10 1HB ASP 10 2.089 -13.343 3.727 41 2HB ASP 10 2HB ASP 10 0.772 -13.279 2.556 42 H VAL 11 H VAL 11 0.658 -10.421 4.474 43 HA VAL 11 HA VAL 11 -1.955 -10.327 3.457 44 HB VAL 11 HB VAL 11 -0.440 -8.381 5.223 45 1HG1 VAL 11 1HG2 VAL 11 -2.480 -7.317 4.471 46 2HG1 VAL 11 2HG2 VAL 11 -2.750 -7.888 6.118 47 3HG1 VAL 11 3HG2 VAL 11 -3.407 -8.791 4.754 48 1HG2 VAL 11 1HG1 VAL 11 -0.341 -10.378 6.384 49 2HG2 VAL 11 2HG1 VAL 11 -1.795 -11.017 5.618 50 3HG2 VAL 11 3HG1 VAL 11 -1.931 -9.822 6.908 51 HA PRO 12 HA PRO 12 -1.031 -7.393 0.142 52 1HB PRO 12 1HB PRO 12 -3.324 -7.844 -1.281 53 2HB PRO 12 2HB PRO 12 -1.916 -8.916 -1.359 54 1HG PRO 12 1HG PRO 12 -4.475 -9.231 0.108 55 2HG PRO 12 2HG PRO 12 -3.469 -10.450 -0.685 56 1HD PRO 12 1HD PRO 12 -3.547 -9.980 2.039 57 2HD PRO 12 2HD PRO 12 -2.214 -10.783 1.190 58 H LEU 13 H LEU 13 -3.222 -5.990 -1.012 59 HA LEU 13 HA LEU 13 -4.144 -4.381 1.335 60 1HB LEU 13 2HB LEU 13 -3.673 -3.771 -1.598 61 2HB LEU 13 1HB LEU 13 -4.380 -2.614 -0.471 62 HG LEU 13 HG LEU 13 -2.229 -3.286 0.972 63 1HD1 LEU 13 1HD1 LEU 13 -0.869 -3.278 -1.656 64 2HD1 LEU 13 2HD1 LEU 13 -1.727 -4.769 -1.264 65 3HD1 LEU 13 3HD1 LEU 13 -0.471 -4.165 -0.185 66 1HD2 LEU 13 1HD2 LEU 13 -2.718 -1.008 0.338 67 2HD2 LEU 13 2HD2 LEU 13 -2.332 -1.342 -1.351 68 3HD2 LEU 13 3HD2 LEU 13 -1.053 -1.342 -0.136 69 HA PRO 14 HA PRO 14 -8.294 -5.526 0.421 70 1HB PRO 14 2HB PRO 14 -9.652 -3.307 1.271 71 2HB PRO 14 1HB PRO 14 -8.927 -4.486 2.379 72 1HG PRO 14 1HG PRO 14 -7.929 -1.816 1.526 73 2HG PRO 14 2HG PRO 14 -7.837 -2.600 3.106 74 1HD PRO 14 2HD PRO 14 -5.747 -2.465 1.339 75 2HD PRO 14 1HD PRO 14 -5.926 -3.735 2.569 76 H ALA 15 H ALA 15 -10.416 -3.967 -0.442 77 HA ALA 15 HA ALA 15 -9.792 -3.575 -3.248 78 1HB ALA 15 1HB ALA 15 -11.952 -4.365 -2.053 79 2HB ALA 15 2HB ALA 15 -12.137 -3.276 -3.431 80 3HB ALA 15 3HB ALA 15 -12.267 -2.650 -1.787 81 H GLY 16 H GLY 16 -10.483 -1.467 -4.356 82 1HA GLY 16 1HA GLY 16 -10.239 0.847 -4.654 83 2HA GLY 16 2HA GLY 16 -10.517 1.015 -2.922 84 H TRP 17 H TRP 17 -7.933 -1.107 -3.641 85 HA TRP 17 HA TRP 17 -5.981 1.060 -2.964 86 1HB TRP 17 1HB TRP 17 -6.435 -1.768 -2.183 87 2HB TRP 17 2HB TRP 17 -4.749 -1.272 -2.351 88 HD1 TRP 17 HD TRP 17 -7.798 -0.826 -0.190 89 HE1 TRP 17 1HE TRP 17 -7.188 0.635 1.854 90 HE3 TRP 17 3HE TRP 17 -3.158 0.726 -1.593 91 HZ2 TRP 17 2HZ TRP 17 -4.993 2.252 2.763 92 HZ3 TRP 17 3HZ TRP 17 -1.836 2.220 -0.140 93 HH2 TRP 17 HH TRP 17 -2.730 2.984 2.031 94 H GLU 18 H GLU 18 -4.070 1.216 -4.211 95 HA GLU 18 HA GLU 18 -3.805 -0.710 -6.494 96 1HB GLU 18 1HB GLU 18 -4.425 2.135 -6.482 97 2HB GLU 18 2HB GLU 18 -2.971 1.796 -7.414 98 1HG GLU 18 1HG GLU 18 -4.745 1.545 -8.968 99 2HG GLU 18 2HG GLU 18 -4.317 -0.102 -8.509 100 H MET 19 H MET 19 -1.915 -1.715 -5.539 101 HA MET 19 HA MET 19 0.284 -0.200 -4.465 102 1HB MET 19 1HB MET 19 1.498 -2.346 -4.793 103 2HB MET 19 2HB MET 19 -0.034 -2.582 -3.976 104 1HG MET 19 1HG MET 19 -0.834 -2.870 -6.555 105 2HG MET 19 2HG MET 19 0.835 -3.410 -6.703 106 1HE MET 19 1HE MET 19 -2.696 -4.734 -4.501 107 2HE MET 19 2HE MET 19 -1.846 -3.204 -4.299 108 3HE MET 19 3HE MET 19 -1.530 -4.532 -3.188 109 H ALA 20 H ALA 20 1.685 1.014 -5.611 110 HA ALA 20 HA ALA 20 2.481 0.228 -8.345 111 1HB ALA 20 1HB ALA 20 1.813 2.797 -8.855 112 2HB ALA 20 2HB ALA 20 0.659 2.471 -7.566 113 3HB ALA 20 3HB ALA 20 0.651 1.486 -9.025 114 H LYS 21 H LYS 21 3.666 2.976 -8.766 115 HA LYS 21 HA LYS 21 5.589 2.934 -6.481 116 1HB LYS 21 1HB LYS 21 6.210 1.872 -8.798 117 2HB LYS 21 2HB LYS 21 6.410 3.548 -9.306 118 1HG LYS 21 2HG LYS 21 7.933 3.870 -7.308 119 2HG LYS 21 1HG LYS 21 7.860 2.126 -7.059 120 1HD LYS 21 2HD LYS 21 8.468 2.189 -9.698 121 2HD LYS 21 1HD LYS 21 9.247 3.681 -9.174 122 1HE LYS 21 1HE LYS 21 10.855 2.557 -7.994 123 2HE LYS 21 2HE LYS 21 9.696 1.357 -7.388 124 1HZ LYS 21 1HZ LYS 21 11.302 0.464 -9.057 125 2HZ LYS 21 2HZ LYS 21 10.617 1.503 -10.212 126 3HZ LYS 21 3HZ LYS 21 9.676 0.278 -9.504 127 H THR 22 H THR 22 6.783 4.919 -6.135 128 HA THR 22 HA THR 22 5.306 7.323 -7.185 129 HB THR 22 HB THR 22 4.586 7.103 -4.960 130 HG1 THR 22 1HG THR 22 5.302 9.150 -5.157 131 1HG2 THR 22 1HG2 THR 22 5.994 6.485 -3.077 132 2HG2 THR 22 2HG2 THR 22 7.435 6.527 -4.091 133 3HG2 THR 22 3HG2 THR 22 6.213 5.284 -4.347 134 H SER 23 H SER 23 6.695 9.377 -6.522 135 HA SER 23 HA SER 23 9.152 9.239 -8.036 136 1HB SER 23 1HB SER 23 7.932 11.326 -6.202 137 2HB SER 23 2HB SER 23 9.308 11.625 -7.264 138 HG SER 23 HG SER 23 6.802 11.826 -7.889 139 H SER 24 H SER 24 10.481 7.680 -6.914 140 HA SER 24 HA SER 24 12.312 8.735 -5.001 141 1HB SER 24 1HB SER 24 9.802 7.958 -3.937 142 2HB SER 24 2HB SER 24 10.955 6.718 -3.442 143 HG SER 24 HG SER 24 11.877 8.097 -2.169 144 H GLY 25 H GLY 25 10.701 5.887 -6.275 145 1HA GLY 25 2HA GLY 25 12.064 4.232 -7.513 146 2HA GLY 25 1HA GLY 25 13.344 4.497 -6.328 147 H GLN 26 H GLN 26 10.010 4.317 -5.315 148 HA GLN 26 HA GLN 26 10.424 1.514 -4.357 149 1HB GLN 26 2HB GLN 26 9.550 3.941 -2.755 150 2HB GLN 26 1HB GLN 26 9.561 2.285 -2.142 151 1HG GLN 26 2HG GLN 26 12.088 2.410 -3.065 152 2HG GLN 26 1HG GLN 26 11.842 4.118 -2.703 153 1HE2 GLN 26 1HE2 GLN 26 10.298 4.090 -0.411 154 2HE2 GLN 26 2HE2 GLN 26 11.099 3.272 0.842 155 H ARG 27 H ARG 27 8.426 0.384 -3.926 156 HA ARG 27 HA ARG 27 6.193 1.278 -5.603 157 1HB ARG 27 1HB ARG 27 7.160 -1.179 -4.363 158 2HB ARG 27 2HB ARG 27 5.425 -0.981 -4.130 159 1HG ARG 27 2HG ARG 27 5.434 -1.979 -6.222 160 2HG ARG 27 1HG ARG 27 5.492 -0.274 -6.679 161 1HD ARG 27 1HD ARG 27 7.427 -0.710 -7.785 162 2HD ARG 27 2HD ARG 27 8.184 -1.089 -6.225 163 HE ARG 27 HE ARG 27 6.515 -3.258 -7.244 164 1HH1 ARG 27 1HH2 ARG 27 9.665 -1.780 -7.329 165 2HH1 ARG 27 2HH2 ARG 27 10.460 -3.243 -7.795 166 1HH2 ARG 27 1HH1 ARG 27 7.569 -5.145 -7.850 167 2HH2 ARG 27 2HH1 ARG 27 9.285 -5.135 -8.088 168 H TYR 28 H TYR 28 4.663 2.590 -4.822 169 HA TYR 28 HA TYR 28 4.120 2.525 -1.888 170 1HB TYR 28 1HB TYR 28 3.463 4.783 -2.054 171 2HB TYR 28 2HB TYR 28 4.840 4.675 -3.133 172 HD1 TYR 28 1HD TYR 28 2.975 3.110 -5.307 173 HD2 TYR 28 2HD TYR 28 2.747 6.839 -3.196 174 HE1 TYR 28 1HE TYR 28 1.676 4.073 -7.154 175 HE2 TYR 28 2HE TYR 28 1.424 7.790 -5.047 176 HH TYR 28 HH TYR 28 1.055 6.143 -8.079 177 H PHE 29 H PHE 29 1.711 3.136 -1.501 178 HA PHE 29 HA PHE 29 0.093 1.428 -3.328 179 1HB PHE 29 2HB PHE 29 0.196 1.608 -0.300 180 2HB PHE 29 1HB PHE 29 -1.011 0.669 -1.192 181 HD1 PHE 29 1HD PHE 29 -0.464 -1.417 -2.173 182 HD2 PHE 29 2HD PHE 29 2.689 1.102 -0.708 183 HE1 PHE 29 1HE PHE 29 1.175 -3.224 -2.610 184 HE2 PHE 29 2HE PHE 29 4.324 -0.711 -1.140 185 HZ PHE 29 HZ PHE 29 3.568 -2.870 -2.092 186 H LEU 30 H LEU 30 -0.999 2.866 -4.422 187 HA LEU 30 HA LEU 30 -1.927 5.409 -3.391 188 1HB LEU 30 1HB LEU 30 -1.300 4.248 -5.794 189 2HB LEU 30 2HB LEU 30 -3.049 4.221 -5.868 190 HG LEU 30 HG LEU 30 -3.179 6.609 -5.615 191 1HD1 LEU 30 1HD2 LEU 30 -1.636 7.679 -4.394 192 2HD1 LEU 30 2HD2 LEU 30 -0.495 7.477 -5.720 193 3HD1 LEU 30 3HD2 LEU 30 -0.568 6.278 -4.430 194 1HD2 LEU 30 1HD1 LEU 30 -1.270 5.463 -7.594 195 2HD2 LEU 30 2HD1 LEU 30 -1.372 7.220 -7.490 196 3HD2 LEU 30 3HD1 LEU 30 -2.812 6.273 -7.865 197 H ASN 31 H ASN 31 -3.550 5.424 -1.917 198 HA ASN 31 HA ASN 31 -5.664 3.367 -1.929 199 1HB ASN 31 1HB ASN 31 -4.534 4.189 0.132 200 2HB ASN 31 2HB ASN 31 -5.158 5.806 -0.190 201 1HD2 ASN 31 1HD2 ASN 31 -5.752 4.035 2.127 202 2HD2 ASN 31 2HD2 ASN 31 -7.425 3.793 2.110 203 H HIS 32 H HIS 32 -7.259 3.711 -3.435 204 HA HIS 32 HA HIS 32 -8.053 6.414 -4.273 205 1HB HIS 32 1HB HIS 32 -8.486 3.585 -5.034 206 2HB HIS 32 2HB HIS 32 -9.840 4.663 -5.370 207 HD1 HIS 32 1HD HIS 32 -9.385 6.683 -6.996 208 HD2 HIS 32 2HD HIS 32 -6.207 4.007 -6.646 209 HE1 HIS 32 1HE HIS 32 -7.794 7.207 -8.895 210 H ILE 33 H ILE 33 -8.845 4.462 -1.632 211 HA ILE 33 HA ILE 33 -11.706 5.226 -1.521 212 HB ILE 33 HB ILE 33 -10.333 4.086 0.871 213 1HG1 ILE 33 2HG1 ILE 33 -10.535 2.568 -1.748 214 2HG1 ILE 33 1HG1 ILE 33 -9.103 2.805 -0.750 215 1HG2 ILE 33 1HG2 ILE 33 -12.433 3.377 1.298 216 2HG2 ILE 33 2HG2 ILE 33 -12.610 2.675 -0.310 217 3HG2 ILE 33 3HG2 ILE 33 -12.927 4.391 -0.057 218 1HD1 ILE 33 1HD1 ILE 33 -9.561 0.851 0.263 219 2HD1 ILE 33 2HD1 ILE 33 -11.111 0.726 -0.569 220 3HD1 ILE 33 3HD1 ILE 33 -10.997 1.608 0.954 221 H ASP 34 H ASP 34 -8.943 5.530 0.693 222 HA ASP 34 HA ASP 34 -10.110 7.979 1.879 223 1HB ASP 34 1HB ASP 34 -8.481 5.828 2.695 224 2HB ASP 34 2HB ASP 34 -7.439 7.250 2.748 225 H GLN 35 H GLN 35 -8.510 7.500 -0.925 226 HA GLN 35 HA GLN 35 -7.070 8.811 -2.261 227 1HB GLN 35 2HB GLN 35 -8.129 10.916 -0.346 228 2HB GLN 35 1HB GLN 35 -7.485 11.212 -1.961 229 1HG GLN 35 1HG GLN 35 -9.300 9.602 -2.805 230 2HG GLN 35 2HG GLN 35 -10.025 9.758 -1.205 231 1HE2 GLN 35 1HE2 GLN 35 -8.946 11.738 -4.006 232 2HE2 GLN 35 2HE2 GLN 35 -10.047 13.001 -3.732 233 H THR 36 H THR 36 -5.213 7.627 -1.114 234 HA THR 36 HA THR 36 -3.362 9.646 -0.003 235 HB THR 36 HB THR 36 -3.058 7.936 2.003 236 HG1 THR 36 1HG THR 36 -4.493 6.415 1.754 237 1HG2 THR 36 1HG2 THR 36 -5.560 9.510 2.280 238 2HG2 THR 36 2HG2 THR 36 -4.129 10.403 1.765 239 3HG2 THR 36 3HG2 THR 36 -4.112 9.509 3.286 240 H THR 37 H THR 37 -1.185 8.539 0.525 241 HA THR 37 HA THR 37 -0.759 6.126 -1.207 242 HB THR 37 HB THR 37 1.222 7.186 -2.106 243 HG1 THR 37 1HG THR 37 1.553 9.457 -1.356 244 1HG2 THR 37 1HG2 THR 37 -1.347 8.144 -2.546 245 2HG2 THR 37 2HG2 THR 37 0.065 8.455 -3.557 246 3HG2 THR 37 3HG2 THR 37 -0.392 9.606 -2.301 247 H THR 38 H THR 38 0.090 4.527 0.070 248 HA THR 38 HA THR 38 1.919 5.367 2.308 249 HB THR 38 HB THR 38 -0.299 4.418 2.994 250 HG1 THR 38 1HG THR 38 1.863 2.661 3.505 251 1HG2 THR 38 1HG2 THR 38 -0.461 2.912 0.969 252 2HG2 THR 38 2HG2 THR 38 -0.868 2.140 2.499 253 3HG2 THR 38 3HG2 THR 38 0.704 1.848 1.752 254 H TRP 39 H TRP 39 3.819 4.013 2.583 255 HA TRP 39 HA TRP 39 4.673 2.715 0.071 256 1HB TRP 39 2HB TRP 39 6.184 2.937 2.691 257 2HB TRP 39 1HB TRP 39 6.857 2.771 1.073 258 HD1 TRP 39 HD TRP 39 5.129 5.315 3.353 259 HE1 TRP 39 1HE TRP 39 5.638 7.688 2.484 260 HE3 TRP 39 3HE TRP 39 7.528 4.184 -1.032 261 HZ2 TRP 39 2HZ TRP 39 6.893 8.936 0.262 262 HZ3 TRP 39 3HZ TRP 39 8.377 5.991 -2.485 263 HH2 TRP 39 HH TRP 39 8.061 8.365 -1.852 264 H GLN 40 H GLN 40 4.169 1.794 3.487 265 HA GLN 40 HA GLN 40 4.781 -1.023 2.981 266 1HB GLN 40 2HB GLN 40 3.455 0.386 5.321 267 2HB GLN 40 1HB GLN 40 4.167 -1.227 5.352 268 1HG GLN 40 2HG GLN 40 6.213 -0.363 5.719 269 2HG GLN 40 1HG GLN 40 6.075 0.658 4.287 270 1HE2 GLN 40 1HE2 GLN 40 6.171 0.708 7.717 271 2HE2 GLN 40 2HE2 GLN 40 5.680 2.318 7.937 272 H ASP 41 H ASP 41 2.638 -2.142 4.565 273 HA ASP 41 HA ASP 41 0.274 -1.702 2.771 274 1HB ASP 41 1HB ASP 41 -0.003 -4.162 2.801 275 2HB ASP 41 2HB ASP 41 1.582 -3.716 2.168 276 HA PRO 42 HA PRO 42 -1.842 -1.336 6.642 277 1HB PRO 42 1HB PRO 42 -4.406 -1.711 5.763 278 2HB PRO 42 2HB PRO 42 -3.502 -0.208 5.495 279 1HG PRO 42 2HG PRO 42 -4.019 -2.474 3.633 280 2HG PRO 42 1HG PRO 42 -3.989 -0.735 3.309 281 1HD PRO 42 2HD PRO 42 -1.933 -2.435 2.700 282 2HD PRO 42 1HD PRO 42 -1.716 -0.703 3.035 283 H ARG 43 H ARG 43 -3.922 -2.701 7.640 284 HA ARG 43 HA ARG 43 -4.502 -4.774 8.618 285 1HB ARG 43 1HB ARG 43 -4.123 -5.120 5.698 286 2HB ARG 43 2HB ARG 43 -4.146 -6.615 6.634 287 1HG ARG 43 2HG ARG 43 -6.359 -6.413 7.121 288 2HG ARG 43 1HG ARG 43 -6.231 -4.676 7.405 289 1HD ARG 43 2HD ARG 43 -6.101 -4.345 4.906 290 2HD ARG 43 1HD ARG 43 -6.442 -6.076 4.715 291 HE ARG 43 HE ARG 43 -8.359 -4.042 5.550 292 1HH1 ARG 43 1HH2 ARG 43 -7.437 -7.387 5.820 293 2HH1 ARG 43 2HH2 ARG 43 -9.039 -7.911 6.208 294 1HH2 ARG 43 1HH1 ARG 43 -10.430 -4.747 6.056 295 2HH2 ARG 43 2HH1 ARG 43 -10.721 -6.430 6.341 296 H LYS 44 H LYS 44 -2.477 -4.574 9.968 297 HA LYS 44 HA LYS 44 -0.484 -5.492 10.848 298 1HB LYS 44 2HB LYS 44 -2.266 -7.481 10.045 299 2HB LYS 44 1HB LYS 44 -0.726 -7.994 9.354 300 1HG LYS 44 1HG LYS 44 0.333 -7.677 11.596 301 2HG LYS 44 2HG LYS 44 -1.257 -7.301 12.258 302 1HD LYS 44 1HD LYS 44 -1.715 -9.659 10.891 303 2HD LYS 44 2HD LYS 44 -0.095 -9.903 11.548 304 1HE LYS 44 1HE LYS 44 -1.088 -10.410 13.529 305 2HE LYS 44 2HE LYS 44 -1.581 -8.710 13.635 306 1HZ LYS 44 1HZ LYS 44 -3.058 -10.670 11.975 307 2HZ LYS 44 2HZ LYS 44 -3.586 -9.155 12.535 308 3HZ LYS 44 3HZ LYS 44 -3.426 -10.454 13.616 309 1H ACE 45 1H ACE 45 6.261 11.251 5.834 310 2H ACE 45 2H ACE 45 7.917 11.697 6.247 311 3H ACE 45 3H ACE 45 7.023 10.576 7.274 312 HA PRO 46 HA PRO 46 7.800 11.861 3.621 313 1HB PRO 46 2HB PRO 46 8.755 10.785 1.295 314 2HB PRO 46 1HB PRO 46 9.775 11.693 2.428 315 1HG PRO 46 2HG PRO 46 9.529 8.759 2.039 316 2HG PRO 46 1HG PRO 46 10.961 9.735 2.396 317 1HD PRO 46 2HD PRO 46 9.623 8.257 4.266 318 2HD PRO 46 1HD PRO 46 10.583 9.702 4.646 319 H LEU 47 H LEU 47 6.421 11.743 1.519 320 HA LEU 47 HA LEU 47 5.065 9.289 0.828 321 1HB LEU 47 2HB LEU 47 4.350 9.958 3.246 322 2HB LEU 47 1HB LEU 47 3.391 11.204 2.446 323 HG LEU 47 HG LEU 47 3.062 8.638 1.125 324 1HD1 LEU 47 1HD2 LEU 47 3.044 8.683 4.073 325 2HD1 LEU 47 2HD2 LEU 47 3.130 7.310 2.969 326 3HD1 LEU 47 3HD2 LEU 47 1.570 8.038 3.353 327 1HD2 LEU 47 1HD1 LEU 47 0.632 9.199 1.847 328 2HD2 LEU 47 2HD1 LEU 47 1.442 10.312 0.744 329 3HD2 LEU 47 3HD1 LEU 47 1.316 10.705 2.459 330 HA PRO 48 HA PRO 48 4.247 12.268 -2.405 331 1HB PRO 48 2HB PRO 48 2.934 10.581 -4.113 332 2HB PRO 48 1HB PRO 48 4.696 10.585 -3.926 333 1HG PRO 48 2HG PRO 48 2.666 8.737 -2.777 334 2HG PRO 48 1HG PRO 48 4.282 8.385 -3.399 335 1HD PRO 48 1HD PRO 48 3.679 8.576 -0.736 336 2HD PRO 48 2HD PRO 48 5.293 8.891 -1.411 337 HA PRO 49 HA PRO 49 0.097 13.431 -1.416 338 1HB PRO 49 2HB PRO 49 -0.421 15.129 -3.499 339 2HB PRO 49 1HB PRO 49 0.635 15.559 -2.141 340 1HG PRO 49 1HG PRO 49 1.346 14.648 -4.888 341 2HG PRO 49 2HG PRO 49 2.121 15.871 -3.872 342 1HD PRO 49 2HD PRO 49 3.089 13.336 -4.207 343 2HD PRO 49 1HD PRO 49 3.387 14.322 -2.759 344 H TYR 50 H TYR 50 -1.970 13.982 -3.211 345 HA TYR 50 HA TYR 50 -2.175 11.630 -5.028 346 1HB TYR 50 2HB TYR 50 -2.985 11.324 -2.526 347 2HB TYR 50 1HB TYR 50 -4.393 12.224 -3.093 348 HD1 TYR 50 1HD TYR 50 -4.952 11.369 -5.730 349 HD2 TYR 50 2HD TYR 50 -3.402 9.034 -2.475 350 HE1 TYR 50 1HE TYR 50 -5.849 9.309 -6.781 351 HE2 TYR 50 2HE TYR 50 -4.301 6.974 -3.525 352 HH TYR 50 HH TYR 50 -6.538 7.037 -6.070 Start of MODEL 5 1 H PHE 5 H PHE 5 1.829 -19.160 14.917 2 HA PHE 5 HA PHE 5 -1.062 -19.597 14.998 3 1HB PHE 5 2HB PHE 5 -0.593 -18.833 17.291 4 2HB PHE 5 1HB PHE 5 0.240 -17.414 16.659 5 HD1 PHE 5 1HD PHE 5 -0.991 -15.445 16.695 6 HD2 PHE 5 2HD PHE 5 -3.027 -19.174 16.063 7 HE1 PHE 5 1HE PHE 5 -3.154 -14.239 16.546 8 HE2 PHE 5 2HE PHE 5 -5.190 -17.968 15.913 9 HZ PHE 5 HZ PHE 5 -5.252 -15.500 16.156 10 H GLU 6 H GLU 6 1.306 -16.902 14.803 11 HA GLU 6 HA GLU 6 1.557 -15.221 13.161 12 1HB GLU 6 2HB GLU 6 0.767 -17.751 11.757 13 2HB GLU 6 1HB GLU 6 0.908 -16.269 10.811 14 1HG GLU 6 2HG GLU 6 3.197 -16.021 11.318 15 2HG GLU 6 1HG GLU 6 3.100 -17.105 12.706 16 H ILE 7 H ILE 7 0.062 -14.518 10.959 17 HA ILE 7 HA ILE 7 -2.382 -13.461 12.187 18 HB ILE 7 HB ILE 7 -1.205 -13.281 9.393 19 1HG1 ILE 7 1HG1 ILE 7 -1.117 -10.940 11.170 20 2HG1 ILE 7 2HG1 ILE 7 -0.177 -12.307 11.767 21 1HG2 ILE 7 1HG2 ILE 7 -3.213 -11.442 10.723 22 2HG2 ILE 7 2HG2 ILE 7 -3.682 -12.757 9.645 23 3HG2 ILE 7 3HG2 ILE 7 -2.692 -11.429 9.037 24 1HD1 ILE 7 1HD1 ILE 7 0.028 -11.260 8.932 25 2HD1 ILE 7 2HD1 ILE 7 1.090 -12.428 9.719 26 3HD1 ILE 7 3HD1 ILE 7 1.097 -10.741 10.236 27 HA PRO 8 HA PRO 8 -5.001 -16.682 10.675 28 1HB PRO 8 2HB PRO 8 -7.404 -15.365 10.769 29 2HB PRO 8 1HB PRO 8 -6.577 -15.991 12.208 30 1HG PRO 8 1HG PRO 8 -6.707 -13.211 11.149 31 2HG PRO 8 2HG PRO 8 -6.722 -13.783 12.821 32 1HD PRO 8 1HD PRO 8 -4.521 -12.726 11.581 33 2HD PRO 8 2HD PRO 8 -4.442 -13.862 12.943 34 H ASP 9 H ASP 9 -6.885 -13.974 9.398 35 HA ASP 9 HA ASP 9 -7.037 -15.074 6.765 36 1HB ASP 9 2HB ASP 9 -8.162 -13.005 8.283 37 2HB ASP 9 1HB ASP 9 -7.383 -12.184 6.930 38 H ASP 10 H ASP 10 -5.107 -12.336 8.039 39 HA ASP 10 HA ASP 10 -3.189 -11.280 7.147 40 1HB ASP 10 2HB ASP 10 -2.318 -13.511 7.642 41 2HB ASP 10 1HB ASP 10 -2.929 -14.118 6.104 42 H VAL 11 H VAL 11 -5.300 -10.493 5.676 43 HA VAL 11 HA VAL 11 -4.896 -11.176 2.825 44 HB VAL 11 HB VAL 11 -6.784 -9.264 4.243 45 1HG1 VAL 11 1HG1 VAL 11 -8.011 -9.175 2.212 46 2HG1 VAL 11 2HG1 VAL 11 -7.131 -10.542 1.527 47 3HG1 VAL 11 3HG1 VAL 11 -6.327 -8.984 1.722 48 1HG2 VAL 11 1HG2 VAL 11 -7.291 -12.080 3.241 49 2HG2 VAL 11 2HG2 VAL 11 -8.409 -11.058 4.142 50 3HG2 VAL 11 3HG2 VAL 11 -6.960 -11.682 4.927 51 HA PRO 12 HA PRO 12 -2.242 -7.695 2.163 52 1HB PRO 12 1HB PRO 12 -2.564 -7.424 -0.548 53 2HB PRO 12 2HB PRO 12 -1.600 -8.717 0.186 54 1HG PRO 12 1HG PRO 12 -4.389 -8.778 -0.863 55 2HG PRO 12 2HG PRO 12 -3.098 -9.975 -1.033 56 1HD PRO 12 2HD PRO 12 -5.137 -10.225 0.750 57 2HD PRO 12 1HD PRO 12 -3.519 -10.904 1.028 58 H LEU 13 H LEU 13 -2.735 -5.697 0.187 59 HA LEU 13 HA LEU 13 -4.402 -3.858 1.499 60 1HB LEU 13 2HB LEU 13 -3.785 -4.112 -1.464 61 2HB LEU 13 1HB LEU 13 -4.267 -2.631 -0.637 62 HG LEU 13 HG LEU 13 -2.114 -3.624 0.865 63 1HD1 LEU 13 1HD2 LEU 13 -0.998 -3.431 -1.866 64 2HD1 LEU 13 2HD2 LEU 13 -1.914 -4.901 -1.541 65 3HD1 LEU 13 3HD2 LEU 13 -0.530 -4.484 -0.531 66 1HD2 LEU 13 1HD1 LEU 13 -2.615 -1.260 0.409 67 2HD2 LEU 13 2HD1 LEU 13 -2.190 -1.486 -1.287 68 3HD2 LEU 13 3HD1 LEU 13 -0.951 -1.630 -0.041 69 HA PRO 14 HA PRO 14 -8.426 -5.476 0.531 70 1HB PRO 14 2HB PRO 14 -9.912 -3.292 1.245 71 2HB PRO 14 1HB PRO 14 -9.190 -4.401 2.426 72 1HG PRO 14 1HG PRO 14 -8.265 -1.721 1.521 73 2HG PRO 14 2HG PRO 14 -8.223 -2.440 3.135 74 1HD PRO 14 2HD PRO 14 -6.052 -2.282 1.475 75 2HD PRO 14 1HD PRO 14 -6.245 -3.517 2.736 76 H ALA 15 H ALA 15 -10.561 -3.969 -0.459 77 HA ALA 15 HA ALA 15 -9.819 -3.641 -3.249 78 1HB ALA 15 1HB ALA 15 -12.315 -2.740 -3.161 79 2HB ALA 15 2HB ALA 15 -12.262 -3.399 -1.527 80 3HB ALA 15 3HB ALA 15 -11.975 -4.452 -2.913 81 H GLY 16 H GLY 16 -10.572 -1.552 -4.415 82 1HA GLY 16 1HA GLY 16 -10.351 0.761 -4.739 83 2HA GLY 16 2HA GLY 16 -10.675 0.945 -3.016 84 H TRP 17 H TRP 17 -8.036 -1.138 -3.680 85 HA TRP 17 HA TRP 17 -6.136 1.058 -2.941 86 1HB TRP 17 1HB TRP 17 -6.553 -1.789 -2.210 87 2HB TRP 17 2HB TRP 17 -4.873 -1.271 -2.357 88 HD1 TRP 17 HD TRP 17 -7.966 -0.843 -0.236 89 HE1 TRP 17 1HE TRP 17 -7.377 0.569 1.844 90 HE3 TRP 17 3HE TRP 17 -3.273 0.667 -1.515 91 HZ2 TRP 17 2HZ TRP 17 -5.184 2.138 2.828 92 HZ3 TRP 17 3HZ TRP 17 -1.961 2.117 -0.003 93 HH2 TRP 17 HH TRP 17 -2.900 2.852 2.160 94 H GLU 18 H GLU 18 -4.176 1.234 -4.135 95 HA GLU 18 HA GLU 18 -3.841 -0.649 -6.441 96 1HB GLU 18 1HB GLU 18 -4.704 2.089 -6.473 97 2HB GLU 18 2HB GLU 18 -3.125 1.990 -7.238 98 1HG GLU 18 1HG GLU 18 -4.718 1.594 -8.974 99 2HG GLU 18 2HG GLU 18 -4.029 0.020 -8.575 100 H MET 19 H MET 19 -1.887 -1.573 -5.540 101 HA MET 19 HA MET 19 0.217 -0.002 -4.392 102 1HB MET 19 1HB MET 19 1.594 -2.002 -4.954 103 2HB MET 19 2HB MET 19 0.132 -2.420 -4.083 104 1HG MET 19 1HG MET 19 -0.756 -2.563 -6.663 105 2HG MET 19 2HG MET 19 0.931 -3.009 -6.885 106 1HE MET 19 1HE MET 19 -1.663 -3.094 -4.365 107 2HE MET 19 2HE MET 19 -1.443 -4.596 -3.474 108 3HE MET 19 3HE MET 19 -2.528 -4.554 -4.862 109 H ALA 20 H ALA 20 1.364 1.495 -5.464 110 HA ALA 20 HA ALA 20 1.993 1.037 -8.353 111 1HB ALA 20 1HB ALA 20 0.643 3.318 -6.937 112 2HB ALA 20 2HB ALA 20 0.245 2.583 -8.490 113 3HB ALA 20 3HB ALA 20 1.626 3.670 -8.358 114 H LYS 21 H LYS 21 3.559 3.320 -8.743 115 HA LYS 21 HA LYS 21 5.624 3.020 -6.605 116 1HB LYS 21 2HB LYS 21 5.748 2.114 -9.197 117 2HB LYS 21 1HB LYS 21 6.539 3.685 -9.327 118 1HG LYS 21 1HG LYS 21 8.272 3.083 -7.906 119 2HG LYS 21 2HG LYS 21 7.291 1.896 -7.047 120 1HD LYS 21 1HD LYS 21 7.392 1.004 -9.719 121 2HD LYS 21 2HD LYS 21 9.036 1.509 -9.324 122 1HE LYS 21 1HE LYS 21 8.572 0.170 -7.079 123 2HE LYS 21 2HE LYS 21 7.375 -0.665 -8.088 124 1HZ LYS 21 1HZ LYS 21 10.282 -0.334 -8.604 125 2HZ LYS 21 2HZ LYS 21 9.188 -0.837 -9.802 126 3HZ LYS 21 3HZ LYS 21 9.426 -1.786 -8.413 127 H THR 22 H THR 22 6.656 4.851 -5.909 128 HA THR 22 HA THR 22 5.976 7.434 -7.267 129 HB THR 22 HB THR 22 4.444 6.972 -5.366 130 HG1 THR 22 1HG THR 22 4.953 9.100 -5.700 131 1HG2 THR 22 1HG2 THR 22 6.261 5.582 -4.151 132 2HG2 THR 22 2HG2 THR 22 5.234 6.612 -3.152 133 3HG2 THR 22 3HG2 THR 22 6.864 7.136 -3.574 134 H SER 23 H SER 23 7.250 9.052 -5.361 135 HA SER 23 HA SER 23 9.417 9.958 -5.005 136 1HB SER 23 2HB SER 23 8.914 7.754 -3.505 137 2HB SER 23 1HB SER 23 10.380 7.228 -4.338 138 HG SER 23 HG SER 23 11.358 8.379 -2.894 139 H SER 24 H SER 24 11.902 8.362 -5.212 140 HA SER 24 HA SER 24 12.263 8.574 -8.146 141 1HB SER 24 1HB SER 24 13.725 9.368 -5.991 142 2HB SER 24 2HB SER 24 14.494 7.822 -6.343 143 HG SER 24 HG SER 24 15.478 8.847 -7.867 144 H GLY 25 H GLY 25 11.770 6.143 -5.753 145 1HA GLY 25 2HA GLY 25 11.657 4.004 -7.600 146 2HA GLY 25 1HA GLY 25 13.271 3.991 -6.891 147 H GLN 26 H GLN 26 9.837 3.630 -6.201 148 HA GLN 26 HA GLN 26 10.349 1.787 -4.024 149 1HB GLN 26 2HB GLN 26 10.355 4.623 -3.501 150 2HB GLN 26 1HB GLN 26 8.979 3.887 -2.682 151 1HG GLN 26 2HG GLN 26 11.856 2.943 -2.486 152 2HG GLN 26 1HG GLN 26 10.985 3.843 -1.244 153 1HE2 GLN 26 1HE2 GLN 26 12.088 1.033 -1.121 154 2HE2 GLN 26 2HE2 GLN 26 10.760 0.049 -0.738 155 H ARG 27 H ARG 27 8.493 0.547 -3.756 156 HA ARG 27 HA ARG 27 6.142 1.194 -5.375 157 1HB ARG 27 1HB ARG 27 7.305 -1.094 -4.038 158 2HB ARG 27 2HB ARG 27 5.607 -0.953 -3.612 159 1HG ARG 27 1HG ARG 27 5.546 -0.408 -6.298 160 2HG ARG 27 2HG ARG 27 6.828 -1.617 -6.201 161 1HD ARG 27 2HD ARG 27 4.484 -2.277 -4.546 162 2HD ARG 27 1HD ARG 27 4.138 -2.216 -6.285 163 HE ARG 27 HE ARG 27 6.642 -3.577 -5.746 164 1HH1 ARG 27 1HH2 ARG 27 3.180 -3.950 -5.733 165 2HH1 ARG 27 2HH2 ARG 27 3.254 -5.660 -5.975 166 1HH2 ARG 27 1HH1 ARG 27 6.710 -5.799 -6.061 167 2HH2 ARG 27 2HH1 ARG 27 5.236 -6.701 -6.160 168 H TYR 28 H TYR 28 4.529 2.474 -4.651 169 HA TYR 28 HA TYR 28 4.061 2.575 -1.699 170 1HB TYR 28 1HB TYR 28 3.411 4.843 -1.958 171 2HB TYR 28 2HB TYR 28 4.778 4.685 -3.053 172 HD1 TYR 28 1HD TYR 28 1.282 5.531 -2.766 173 HD2 TYR 28 2HD TYR 28 4.295 4.194 -5.507 174 HE1 TYR 28 1HE TYR 28 -0.131 6.240 -4.681 175 HE2 TYR 28 2HE TYR 28 2.877 4.909 -7.416 176 HH TYR 28 HH TYR 28 0.689 5.420 -7.968 177 H PHE 29 H PHE 29 1.631 3.167 -1.329 178 HA PHE 29 HA PHE 29 0.020 1.457 -3.165 179 1HB PHE 29 2HB PHE 29 0.120 1.575 -0.134 180 2HB PHE 29 1HB PHE 29 -1.062 0.630 -1.052 181 HD1 PHE 29 1HD PHE 29 2.610 1.087 -0.448 182 HD2 PHE 29 2HD PHE 29 -0.456 -1.376 -2.171 183 HE1 PHE 29 1HE PHE 29 4.284 -0.682 -0.931 184 HE2 PHE 29 2HE PHE 29 1.214 -3.145 -2.639 185 HZ PHE 29 HZ PHE 29 3.585 -2.795 -2.024 186 H LEU 30 H LEU 30 -1.110 2.923 -4.227 187 HA LEU 30 HA LEU 30 -2.076 5.371 -3.008 188 1HB LEU 30 1HB LEU 30 -1.248 4.731 -5.428 189 2HB LEU 30 2HB LEU 30 -2.902 4.197 -5.662 190 HG LEU 30 HG LEU 30 -3.733 6.330 -5.658 191 1HD1 LEU 30 1HD2 LEU 30 -1.555 6.986 -3.748 192 2HD1 LEU 30 2HD2 LEU 30 -3.268 7.354 -3.646 193 3HD1 LEU 30 3HD2 LEU 30 -2.225 8.292 -4.714 194 1HD2 LEU 30 1HD1 LEU 30 -2.581 7.458 -7.262 195 2HD2 LEU 30 2HD1 LEU 30 -1.684 5.939 -7.297 196 3HD2 LEU 30 3HD1 LEU 30 -1.049 7.316 -6.398 197 H ASN 31 H ASN 31 -3.739 5.240 -1.611 198 HA ASN 31 HA ASN 31 -5.811 3.169 -1.822 199 1HB ASN 31 1HB ASN 31 -4.752 4.062 0.300 200 2HB ASN 31 2HB ASN 31 -5.581 5.588 -0.003 201 1HD2 ASN 31 1HD2 ASN 31 -6.040 3.848 2.291 202 2HD2 ASN 31 2HD2 ASN 31 -7.641 3.313 2.197 203 H HIS 32 H HIS 32 -7.395 3.494 -3.334 204 HA HIS 32 HA HIS 32 -8.134 6.159 -4.288 205 1HB HIS 32 1HB HIS 32 -8.377 3.400 -5.047 206 2HB HIS 32 2HB HIS 32 -9.979 4.135 -5.079 207 HD1 HIS 32 1HD HIS 32 -10.312 6.208 -6.668 208 HD2 HIS 32 2HD HIS 32 -6.603 4.339 -7.032 209 HE1 HIS 32 1HE HIS 32 -9.270 7.091 -8.802 210 H ILE 33 H ILE 33 -9.117 4.159 -1.680 211 HA ILE 33 HA ILE 33 -11.871 5.235 -1.542 212 HB ILE 33 HB ILE 33 -10.652 3.876 0.819 213 1HG1 ILE 33 2HG1 ILE 33 -10.975 2.478 -1.856 214 2HG1 ILE 33 1HG1 ILE 33 -9.545 2.521 -0.831 215 1HG2 ILE 33 1HG2 ILE 33 -12.808 2.870 0.957 216 2HG2 ILE 33 2HG2 ILE 33 -13.158 3.210 -0.738 217 3HG2 ILE 33 3HG2 ILE 33 -13.092 4.529 0.429 218 1HD1 ILE 33 1HD1 ILE 33 -10.243 0.546 0.006 219 2HD1 ILE 33 2HD1 ILE 33 -11.846 0.723 -0.709 220 3HD1 ILE 33 3HD1 ILE 33 -11.488 1.469 0.849 221 H ASP 34 H ASP 34 -8.980 5.249 0.518 222 HA ASP 34 HA ASP 34 -9.920 7.709 1.891 223 1HB ASP 34 2HB ASP 34 -7.568 5.823 2.224 224 2HB ASP 34 1HB ASP 34 -7.844 7.224 3.260 225 H GLN 35 H GLN 35 -8.703 7.368 -1.025 226 HA GLN 35 HA GLN 35 -7.079 8.423 -2.391 227 1HB GLN 35 2HB GLN 35 -7.422 10.917 -2.175 228 2HB GLN 35 1HB GLN 35 -8.909 9.978 -2.289 229 1HG GLN 35 2HG GLN 35 -9.291 10.153 0.082 230 2HG GLN 35 1HG GLN 35 -7.692 10.850 0.345 231 1HE2 GLN 35 1HE2 GLN 35 -10.023 11.675 -2.256 232 2HE2 GLN 35 2HE2 GLN 35 -10.206 13.297 -1.790 233 H THR 36 H THR 36 -5.191 7.394 -1.201 234 HA THR 36 HA THR 36 -3.396 9.552 -0.242 235 HB THR 36 HB THR 36 -2.959 7.926 1.810 236 HG1 THR 36 1HG THR 36 -5.028 7.032 2.416 237 1HG2 THR 36 1HG2 THR 36 -3.930 9.586 3.002 238 2HG2 THR 36 2HG2 THR 36 -5.502 9.323 2.246 239 3HG2 THR 36 3HG2 THR 36 -4.290 10.317 1.437 240 H THR 37 H THR 37 -1.145 8.706 0.123 241 HA THR 37 HA THR 37 -0.596 6.262 -1.541 242 HB THR 37 HB THR 37 1.397 7.425 -2.314 243 HG1 THR 37 1HG THR 37 0.599 9.536 -0.600 244 1HG2 THR 37 1HG2 THR 37 -0.020 8.324 -3.817 245 2HG2 THR 37 2HG2 THR 37 0.027 9.786 -2.831 246 3HG2 THR 37 3HG2 THR 37 -1.260 8.604 -2.595 247 H THR 38 H THR 38 -0.323 4.795 0.245 248 HA THR 38 HA THR 38 1.702 5.599 2.298 249 HB THR 38 HB THR 38 -0.565 4.848 3.023 250 HG1 THR 38 1HG THR 38 0.804 4.366 4.570 251 1HG2 THR 38 1HG2 THR 38 -1.076 3.299 1.226 252 2HG2 THR 38 2HG2 THR 38 -1.105 2.425 2.756 253 3HG2 THR 38 3HG2 THR 38 0.280 2.269 1.678 254 H TRP 39 H TRP 39 3.652 4.491 2.404 255 HA TRP 39 HA TRP 39 4.510 2.920 0.151 256 1HB TRP 39 2HB TRP 39 5.765 2.979 2.908 257 2HB TRP 39 1HB TRP 39 6.577 2.759 1.364 258 HD1 TRP 39 HD TRP 39 5.313 5.391 3.735 259 HE1 TRP 39 1HE TRP 39 5.999 7.725 2.882 260 HE3 TRP 39 3HE TRP 39 7.001 4.194 -0.959 261 HZ2 TRP 39 2HZ TRP 39 7.121 8.917 0.561 262 HZ3 TRP 39 3HZ TRP 39 7.882 5.949 -2.444 263 HH2 TRP 39 HH TRP 39 7.942 8.311 -1.702 264 H GLN 40 H GLN 40 3.459 2.059 3.441 265 HA GLN 40 HA GLN 40 3.837 -0.824 2.883 266 1HB GLN 40 1HB GLN 40 2.942 0.833 5.256 267 2HB GLN 40 2HB GLN 40 3.000 -0.929 5.292 268 1HG GLN 40 1HG GLN 40 5.309 -0.992 5.225 269 2HG GLN 40 2HG GLN 40 5.429 0.525 4.334 270 1HE2 GLN 40 1HE2 GLN 40 5.394 2.526 5.562 271 2HE2 GLN 40 2HE2 GLN 40 5.532 2.539 7.254 272 H ASP 41 H ASP 41 1.686 -1.918 4.248 273 HA ASP 41 HA ASP 41 -0.624 -1.141 2.503 274 1HB ASP 41 2HB ASP 41 -1.285 -3.536 2.886 275 2HB ASP 41 1HB ASP 41 0.283 -3.367 2.097 276 HA PRO 42 HA PRO 42 -2.959 -0.180 6.108 277 1HB PRO 42 1HB PRO 42 -5.471 -0.991 5.384 278 2HB PRO 42 2HB PRO 42 -4.694 0.458 4.720 279 1HG PRO 42 1HG PRO 42 -4.985 -2.258 3.528 280 2HG PRO 42 2HG PRO 42 -5.107 -0.672 2.757 281 1HD PRO 42 1HD PRO 42 -2.898 -2.272 2.591 282 2HD PRO 42 2HD PRO 42 -2.839 -0.501 2.469 283 H ARG 43 H ARG 43 -3.707 -3.414 4.765 284 HA ARG 43 HA ARG 43 -3.845 -4.443 7.583 285 1HB ARG 43 1HB ARG 43 -5.570 -4.689 5.207 286 2HB ARG 43 2HB ARG 43 -5.231 -6.227 5.999 287 1HG ARG 43 1HG ARG 43 -6.111 -5.460 8.081 288 2HG ARG 43 2HG ARG 43 -6.122 -3.781 7.540 289 1HD ARG 43 2HD ARG 43 -8.224 -4.050 6.738 290 2HD ARG 43 1HD ARG 43 -7.669 -5.376 5.697 291 HE ARG 43 HE ARG 43 -7.918 -6.139 8.508 292 1HH1 ARG 43 1HH2 ARG 43 -9.571 -5.784 5.466 293 2HH1 ARG 43 2HH2 ARG 43 -10.787 -6.947 5.865 294 1HH2 ARG 43 1HH1 ARG 43 -9.508 -7.645 9.005 295 2HH2 ARG 43 2HH1 ARG 43 -10.753 -7.994 7.853 296 H LYS 44 H LYS 44 -1.344 -4.504 6.819 297 HA LYS 44 HA LYS 44 0.496 -5.879 6.256 298 1HB LYS 44 2HB LYS 44 -1.592 -7.376 7.540 299 2HB LYS 44 1HB LYS 44 -0.803 -8.415 6.353 300 1HG LYS 44 1HG LYS 44 0.535 -8.707 8.262 301 2HG LYS 44 2HG LYS 44 1.413 -7.473 7.359 302 1HD LYS 44 1HD LYS 44 0.902 -5.817 8.863 303 2HD LYS 44 2HD LYS 44 -0.683 -6.499 9.232 304 1HE LYS 44 1HE LYS 44 0.140 -7.640 11.020 305 2HE LYS 44 2HE LYS 44 1.513 -8.254 10.079 306 1HZ LYS 44 1HZ LYS 44 2.253 -6.709 11.803 307 2HZ LYS 44 2HZ LYS 44 1.244 -5.496 11.171 308 3HZ LYS 44 3HZ LYS 44 2.556 -6.072 10.259 309 1H ACE 45 1H ACE 45 9.246 14.862 1.273 310 2H ACE 45 2H ACE 45 8.750 15.685 2.753 311 3H ACE 45 3H ACE 45 7.785 15.851 1.285 312 HA PRO 46 HA PRO 46 9.378 12.104 1.187 313 1HB PRO 46 2HB PRO 46 8.941 9.789 2.573 314 2HB PRO 46 1HB PRO 46 10.282 10.894 2.938 315 1HG PRO 46 2HG PRO 46 7.673 10.562 4.324 316 2HG PRO 46 1HG PRO 46 9.277 10.885 4.997 317 1HD PRO 46 2HD PRO 46 7.350 12.796 4.669 318 2HD PRO 46 1HD PRO 46 9.092 13.140 4.694 319 H LEU 47 H LEU 47 6.389 11.114 2.912 320 HA LEU 47 HA LEU 47 5.287 9.400 0.988 321 1HB LEU 47 1HB LEU 47 4.431 9.815 3.265 322 2HB LEU 47 2HB LEU 47 3.930 11.435 2.785 323 HG LEU 47 HG LEU 47 2.881 9.517 0.909 324 1HD1 LEU 47 1HD1 LEU 47 1.290 8.441 2.602 325 2HD1 LEU 47 2HD1 LEU 47 2.429 8.957 3.848 326 3HD1 LEU 47 3HD1 LEU 47 2.943 7.826 2.595 327 1HD2 LEU 47 1HD2 LEU 47 1.564 11.297 2.982 328 2HD2 LEU 47 2HD2 LEU 47 0.747 10.548 1.612 329 3HD2 LEU 47 3HD2 LEU 47 1.986 11.772 1.337 330 HA PRO 48 HA PRO 48 4.652 12.268 -2.374 331 1HB PRO 48 2HB PRO 48 3.196 10.607 -3.993 332 2HB PRO 48 1HB PRO 48 4.956 10.485 -3.811 333 1HG PRO 48 1HG PRO 48 2.796 8.878 -2.529 334 2HG PRO 48 2HG PRO 48 4.350 8.348 -3.182 335 1HD PRO 48 1HD PRO 48 3.895 8.695 -0.526 336 2HD PRO 48 2HD PRO 48 5.490 8.915 -1.275 337 HA PRO 49 HA PRO 49 0.568 13.660 -1.240 338 1HB PRO 49 2HB PRO 49 0.416 15.799 -2.936 339 2HB PRO 49 1HB PRO 49 1.375 15.818 -1.446 340 1HG PRO 49 1HG PRO 49 2.249 15.465 -4.265 341 2HG PRO 49 2HG PRO 49 3.054 16.302 -2.931 342 1HD PRO 49 1HD PRO 49 3.722 13.786 -3.833 343 2HD PRO 49 2HD PRO 49 4.078 14.400 -2.207 344 H TYR 50 H TYR 50 -1.287 12.680 -1.988 345 HA TYR 50 HA TYR 50 -1.587 11.358 -4.456 346 1HB TYR 50 2HB TYR 50 -2.975 11.302 -2.285 347 2HB TYR 50 1HB TYR 50 -3.828 12.703 -2.932 348 HD1 TYR 50 1HD TYR 50 -3.863 9.200 -2.752 349 HD2 TYR 50 2HD TYR 50 -4.552 12.421 -5.510 350 HE1 TYR 50 1HE TYR 50 -5.262 7.705 -4.150 351 HE2 TYR 50 2HE TYR 50 -5.949 10.925 -6.908 352 HH TYR 50 HH TYR 50 -6.874 7.730 -5.821 Start of MODEL 6 1 H PHE 5 H PHE 5 6.351 -11.450 12.975 2 HA PHE 5 HA PHE 5 4.240 -11.406 15.062 3 1HB PHE 5 2HB PHE 5 6.713 -9.694 14.929 4 2HB PHE 5 1HB PHE 5 5.239 -9.053 15.657 5 HD1 PHE 5 1HD PHE 5 7.887 -11.606 15.929 6 HD2 PHE 5 2HD PHE 5 4.340 -9.978 17.724 7 HE1 PHE 5 1HE PHE 5 8.375 -12.849 18.018 8 HE2 PHE 5 2HE PHE 5 4.828 -11.221 19.813 9 HZ PHE 5 HZ PHE 5 6.845 -12.657 19.961 10 H GLU 6 H GLU 6 3.403 -11.558 12.589 11 HA GLU 6 HA GLU 6 2.156 -9.021 11.999 12 1HB GLU 6 1HB GLU 6 4.756 -9.117 11.226 13 2HB GLU 6 2HB GLU 6 3.988 -9.787 9.786 14 1HG GLU 6 1HG GLU 6 2.683 -7.385 10.939 15 2HG GLU 6 2HG GLU 6 4.272 -7.121 10.218 16 H ILE 7 H ILE 7 0.347 -10.553 11.986 17 HA ILE 7 HA ILE 7 0.177 -12.829 10.257 18 HB ILE 7 HB ILE 7 -2.269 -12.543 10.722 19 1HG1 ILE 7 1HG1 ILE 7 -2.235 -10.447 12.589 20 2HG1 ILE 7 2HG1 ILE 7 -1.359 -9.822 11.192 21 1HG2 ILE 7 1HG2 ILE 7 -0.401 -13.384 12.395 22 2HG2 ILE 7 2HG2 ILE 7 -2.054 -13.139 12.959 23 3HG2 ILE 7 3HG2 ILE 7 -0.825 -11.915 13.272 24 1HD1 ILE 7 1HD1 ILE 7 -3.354 -9.457 10.208 25 2HD1 ILE 7 2HD1 ILE 7 -4.202 -10.311 11.498 26 3HD1 ILE 7 3HD1 ILE 7 -3.558 -11.207 10.122 27 HA PRO 8 HA PRO 8 -0.174 -10.263 6.549 28 1HB PRO 8 1HB PRO 8 0.125 -12.309 4.761 29 2HB PRO 8 2HB PRO 8 1.492 -11.534 5.581 30 1HG PRO 8 1HG PRO 8 0.148 -14.124 6.162 31 2HG PRO 8 2HG PRO 8 1.861 -13.696 6.259 32 1HD PRO 8 1HD PRO 8 0.185 -13.875 8.426 33 2HD PRO 8 2HD PRO 8 1.657 -12.885 8.385 34 H ASP 9 H ASP 9 -2.133 -12.855 7.691 35 HA ASP 9 HA ASP 9 -4.315 -13.567 7.150 36 1HB ASP 9 2HB ASP 9 -4.517 -11.244 7.986 37 2HB ASP 9 1HB ASP 9 -4.383 -10.651 6.333 38 H ASP 10 H ASP 10 -2.221 -13.639 4.927 39 HA ASP 10 HA ASP 10 -2.163 -14.117 2.617 40 1HB ASP 10 2HB ASP 10 -3.714 -15.826 3.456 41 2HB ASP 10 1HB ASP 10 -5.058 -14.696 3.309 42 H VAL 11 H VAL 11 -3.163 -11.329 3.619 43 HA VAL 11 HA VAL 11 -4.071 -10.429 0.937 44 HB VAL 11 HB VAL 11 -6.091 -10.855 2.231 45 1HG1 VAL 11 1HG1 VAL 11 -4.858 -10.686 4.454 46 2HG1 VAL 11 2HG1 VAL 11 -6.455 -9.942 4.418 47 3HG1 VAL 11 3HG1 VAL 11 -5.011 -8.935 4.310 48 1HG2 VAL 11 1HG2 VAL 11 -5.903 -7.915 2.583 49 2HG2 VAL 11 2HG2 VAL 11 -7.093 -8.869 1.699 50 3HG2 VAL 11 3HG2 VAL 11 -5.525 -8.522 0.970 51 HA PRO 12 HA PRO 12 -1.097 -7.376 2.348 52 1HB PRO 12 1HB PRO 12 -0.721 -6.160 -0.069 53 2HB PRO 12 2HB PRO 12 0.032 -7.704 0.362 54 1HG PRO 12 1HG PRO 12 -2.248 -7.147 -1.428 55 2HG PRO 12 2HG PRO 12 -1.081 -8.473 -1.462 56 1HD PRO 12 2HD PRO 12 -3.720 -8.576 -0.489 57 2HD PRO 12 1HD PRO 12 -2.466 -9.812 -0.279 58 H LEU 13 H LEU 13 -3.372 -6.186 -0.166 59 HA LEU 13 HA LEU 13 -4.136 -3.975 1.716 60 1HB LEU 13 1HB LEU 13 -3.562 -3.950 -1.264 61 2HB LEU 13 2HB LEU 13 -4.268 -2.586 -0.396 62 HG LEU 13 HG LEU 13 -2.119 -3.152 1.193 63 1HD1 LEU 13 1HD2 LEU 13 -0.386 -4.106 0.073 64 2HD1 LEU 13 2HD2 LEU 13 -0.761 -3.247 -1.421 65 3HD1 LEU 13 3HD2 LEU 13 -1.632 -4.724 -1.011 66 1HD2 LEU 13 1HD1 LEU 13 -2.266 -1.355 -1.245 67 2HD2 LEU 13 2HD1 LEU 13 -1.011 -1.241 -0.012 68 3HD2 LEU 13 3HD1 LEU 13 -2.694 -0.928 0.412 69 HA PRO 14 HA PRO 14 -8.239 -5.371 0.864 70 1HB PRO 14 2HB PRO 14 -9.638 -3.117 1.539 71 2HB PRO 14 1HB PRO 14 -8.912 -4.202 2.739 72 1HG PRO 14 1HG PRO 14 -7.939 -1.585 1.707 73 2HG PRO 14 2HG PRO 14 -7.860 -2.251 3.344 74 1HD PRO 14 2HD PRO 14 -5.746 -2.214 1.602 75 2HD PRO 14 1HD PRO 14 -5.926 -3.393 2.917 76 H ALA 15 H ALA 15 -10.362 -3.845 -0.118 77 HA ALA 15 HA ALA 15 -9.695 -3.650 -2.941 78 1HB ALA 15 1HB ALA 15 -12.190 -2.642 -2.727 79 2HB ALA 15 2HB ALA 15 -12.062 -3.421 -1.149 80 3HB ALA 15 3HB ALA 15 -11.857 -4.370 -2.621 81 H GLY 16 H GLY 16 -10.429 -1.612 -4.181 82 1HA GLY 16 1HA GLY 16 -10.196 0.681 -4.615 83 2HA GLY 16 2HA GLY 16 -10.481 0.949 -2.896 84 H TRP 17 H TRP 17 -7.879 -1.191 -3.505 85 HA TRP 17 HA TRP 17 -5.943 1.022 -2.936 86 1HB TRP 17 2HB TRP 17 -6.375 -1.769 -2.017 87 2HB TRP 17 1HB TRP 17 -4.694 -1.266 -2.206 88 HD1 TRP 17 HD TRP 17 -7.753 -0.736 -0.075 89 HE1 TRP 17 1HE TRP 17 -7.158 0.821 1.898 90 HE3 TRP 17 3HE TRP 17 -3.118 0.777 -1.539 91 HZ2 TRP 17 2HZ TRP 17 -4.978 2.494 2.734 92 HZ3 TRP 17 3HZ TRP 17 -1.811 2.347 -0.154 93 HH2 TRP 17 HH TRP 17 -2.720 3.206 1.975 94 H GLU 18 H GLU 18 -4.066 1.164 -4.221 95 HA GLU 18 HA GLU 18 -3.779 -0.881 -6.400 96 1HB GLU 18 1HB GLU 18 -4.389 1.966 -6.514 97 2HB GLU 18 2HB GLU 18 -2.940 1.577 -7.434 98 1HG GLU 18 2HG GLU 18 -4.627 1.209 -9.009 99 2HG GLU 18 1HG GLU 18 -4.366 -0.409 -8.360 100 H MET 19 H MET 19 -1.889 -1.849 -5.430 101 HA MET 19 HA MET 19 0.313 -0.292 -4.408 102 1HB MET 19 1HB MET 19 1.522 -2.450 -4.644 103 2HB MET 19 2HB MET 19 -0.009 -2.649 -3.818 104 1HG MET 19 1HG MET 19 -0.807 -3.047 -6.385 105 2HG MET 19 2HG MET 19 0.860 -3.597 -6.505 106 1HE MET 19 1HE MET 19 -1.823 -3.280 -4.122 107 2HE MET 19 2HE MET 19 -1.490 -4.544 -2.941 108 3HE MET 19 3HE MET 19 -2.666 -4.831 -4.220 109 H ALA 20 H ALA 20 1.703 0.879 -5.613 110 HA ALA 20 HA ALA 20 2.499 -0.057 -8.299 111 1HB ALA 20 1HB ALA 20 0.797 2.342 -7.651 112 2HB ALA 20 2HB ALA 20 0.586 1.150 -8.926 113 3HB ALA 20 3HB ALA 20 1.836 2.377 -9.077 114 H LYS 21 H LYS 21 3.210 3.227 -8.165 115 HA LYS 21 HA LYS 21 5.392 3.020 -6.223 116 1HB LYS 21 2HB LYS 21 7.137 3.289 -8.002 117 2HB LYS 21 1HB LYS 21 6.273 1.756 -8.107 118 1HG LYS 21 1HG LYS 21 5.398 2.276 -10.127 119 2HG LYS 21 2HG LYS 21 4.942 3.894 -9.595 120 1HD LYS 21 2HD LYS 21 6.593 4.606 -10.982 121 2HD LYS 21 1HD LYS 21 7.688 4.076 -9.705 122 1HE LYS 21 1HE LYS 21 7.228 1.706 -11.000 123 2HE LYS 21 2HE LYS 21 7.162 2.856 -12.348 124 1HZ LYS 21 1HZ LYS 21 9.457 2.042 -11.656 125 2HZ LYS 21 2HZ LYS 21 9.262 2.989 -10.259 126 3HZ LYS 21 3HZ LYS 21 9.258 3.721 -11.793 127 H THR 22 H THR 22 6.705 4.976 -6.103 128 HA THR 22 HA THR 22 5.473 7.391 -7.366 129 HB THR 22 HB THR 22 4.361 7.057 -5.224 130 HG1 THR 22 1HG THR 22 4.911 9.181 -5.695 131 1HG2 THR 22 1HG2 THR 22 6.294 5.619 -4.320 132 2HG2 THR 22 2HG2 THR 22 5.513 6.703 -3.169 133 3HG2 THR 22 3HG2 THR 22 7.064 7.143 -3.881 134 H SER 23 H SER 23 6.973 9.233 -5.831 135 HA SER 23 HA SER 23 9.422 9.413 -7.210 136 1HB SER 23 2HB SER 23 8.259 10.502 -4.671 137 2HB SER 23 1HB SER 23 9.962 10.812 -5.008 138 HG SER 23 HG SER 23 7.683 11.697 -6.332 139 H SER 24 H SER 24 11.647 9.314 -6.112 140 HA SER 24 HA SER 24 13.343 8.154 -4.939 141 1HB SER 24 1HB SER 24 11.507 8.441 -3.112 142 2HB SER 24 2HB SER 24 11.178 6.734 -3.412 143 HG SER 24 HG SER 24 13.534 6.473 -3.116 144 H GLY 25 H GLY 25 11.080 6.719 -6.925 145 1HA GLY 25 1HA GLY 25 11.092 4.708 -8.126 146 2HA GLY 25 2HA GLY 25 12.774 4.534 -7.625 147 H GLN 26 H GLN 26 9.952 4.762 -5.488 148 HA GLN 26 HA GLN 26 10.553 1.969 -4.560 149 1HB GLN 26 2HB GLN 26 9.637 4.456 -3.079 150 2HB GLN 26 1HB GLN 26 9.761 2.859 -2.341 151 1HG GLN 26 2HG GLN 26 12.182 3.608 -3.803 152 2HG GLN 26 1HG GLN 26 11.806 4.735 -2.502 153 1HE2 GLN 26 1HE2 GLN 26 13.438 1.876 -3.112 154 2HE2 GLN 26 2HE2 GLN 26 13.417 1.213 -1.550 155 H ARG 27 H ARG 27 8.690 0.682 -3.959 156 HA ARG 27 HA ARG 27 6.315 1.180 -5.540 157 1HB ARG 27 1HB ARG 27 7.403 -0.906 -3.773 158 2HB ARG 27 2HB ARG 27 5.656 -0.742 -3.650 159 1HG ARG 27 1HG ARG 27 6.135 -0.562 -6.384 160 2HG ARG 27 2HG ARG 27 7.251 -1.817 -5.841 161 1HD ARG 27 2HD ARG 27 4.849 -2.345 -4.471 162 2HD ARG 27 1HD ARG 27 4.370 -1.964 -6.136 163 HE ARG 27 HE ARG 27 6.571 -3.584 -6.483 164 1HH1 ARG 27 1HH2 ARG 27 3.635 -3.872 -4.636 165 2HH1 ARG 27 2HH2 ARG 27 3.601 -5.598 -4.752 166 1HH2 ARG 27 1HH1 ARG 27 6.506 -5.824 -6.618 167 2HH2 ARG 27 2HH1 ARG 27 5.213 -6.697 -5.865 168 H TYR 28 H TYR 28 4.393 2.038 -4.909 169 HA TYR 28 HA TYR 28 4.022 2.613 -2.016 170 1HB TYR 28 1HB TYR 28 3.586 4.870 -2.343 171 2HB TYR 28 2HB TYR 28 4.830 4.599 -3.546 172 HD1 TYR 28 1HD TYR 28 3.000 3.115 -5.573 173 HD2 TYR 28 2HD TYR 28 2.531 6.761 -3.359 174 HE1 TYR 28 1HE TYR 28 1.576 4.021 -7.368 175 HE2 TYR 28 2HE TYR 28 1.084 7.650 -5.151 176 HH TYR 28 HH TYR 28 0.761 7.291 -7.581 177 H PHE 29 H PHE 29 1.696 3.158 -1.609 178 HA PHE 29 HA PHE 29 0.017 1.441 -3.378 179 1HB PHE 29 2HB PHE 29 0.145 1.700 -0.355 180 2HB PHE 29 1HB PHE 29 -1.036 0.710 -1.222 181 HD1 PHE 29 1HD PHE 29 2.663 1.248 -0.801 182 HD2 PHE 29 2HD PHE 29 -0.454 -1.423 -2.062 183 HE1 PHE 29 1HE PHE 29 4.336 -0.542 -1.167 184 HE2 PHE 29 2HE PHE 29 1.223 -3.213 -2.419 185 HZ PHE 29 HZ PHE 29 3.618 -2.770 -1.976 186 H LEU 30 H LEU 30 -1.153 2.803 -4.462 187 HA LEU 30 HA LEU 30 -2.050 5.388 -3.489 188 1HB LEU 30 1HB LEU 30 -1.471 4.173 -5.865 189 2HB LEU 30 2HB LEU 30 -3.221 4.082 -5.889 190 HG LEU 30 HG LEU 30 -3.431 6.468 -5.745 191 1HD1 LEU 30 1HD2 LEU 30 -1.920 7.656 -4.593 192 2HD1 LEU 30 2HD2 LEU 30 -0.787 7.437 -5.922 193 3HD1 LEU 30 3HD2 LEU 30 -0.797 6.299 -4.578 194 1HD2 LEU 30 1HD1 LEU 30 -1.454 5.343 -7.682 195 2HD2 LEU 30 2HD1 LEU 30 -1.721 7.085 -7.675 196 3HD2 LEU 30 3HD1 LEU 30 -3.068 5.989 -7.982 197 H ASN 31 H ASN 31 -3.659 5.492 -2.018 198 HA ASN 31 HA ASN 31 -5.758 3.415 -1.883 199 1HB ASN 31 1HB ASN 31 -4.577 4.292 0.121 200 2HB ASN 31 2HB ASN 31 -5.189 5.905 -0.240 201 1HD2 ASN 31 1HD2 ASN 31 -5.741 4.223 2.151 202 2HD2 ASN 31 2HD2 ASN 31 -7.418 4.001 2.186 203 H HIS 32 H HIS 32 -7.342 3.732 -3.427 204 HA HIS 32 HA HIS 32 -8.170 6.416 -4.277 205 1HB HIS 32 1HB HIS 32 -8.362 3.657 -5.126 206 2HB HIS 32 2HB HIS 32 -9.951 4.419 -5.190 207 HD1 HIS 32 1HD HIS 32 -9.972 6.837 -6.484 208 HD2 HIS 32 2HD HIS 32 -6.731 4.332 -7.262 209 HE1 HIS 32 1HE HIS 32 -8.905 7.687 -8.618 210 H ILE 33 H ILE 33 -8.901 4.556 -1.577 211 HA ILE 33 HA ILE 33 -11.781 5.264 -1.474 212 HB ILE 33 HB ILE 33 -10.389 4.196 0.937 213 1HG1 ILE 33 1HG1 ILE 33 -10.558 2.613 -1.647 214 2HG1 ILE 33 2HG1 ILE 33 -9.128 2.911 -0.663 215 1HG2 ILE 33 1HG2 ILE 33 -12.432 3.214 1.311 216 2HG2 ILE 33 2HG2 ILE 33 -12.704 2.873 -0.397 217 3HG2 ILE 33 3HG2 ILE 33 -12.956 4.503 0.228 218 1HD1 ILE 33 1HD1 ILE 33 -11.224 0.871 -0.336 219 2HD1 ILE 33 2HD1 ILE 33 -10.817 1.724 1.154 220 3HD1 ILE 33 3HD1 ILE 33 -9.560 0.882 0.248 221 H ASP 34 H ASP 34 -8.993 5.668 0.694 222 HA ASP 34 HA ASP 34 -10.198 8.137 1.819 223 1HB ASP 34 2HB ASP 34 -7.940 6.258 2.460 224 2HB ASP 34 1HB ASP 34 -7.961 7.861 3.195 225 H GLN 35 H GLN 35 -8.620 7.628 -0.959 226 HA GLN 35 HA GLN 35 -7.158 8.896 -2.312 227 1HB GLN 35 1HB GLN 35 -8.162 11.036 -0.407 228 2HB GLN 35 2HB GLN 35 -7.524 11.307 -2.030 229 1HG GLN 35 2HG GLN 35 -9.649 11.097 -2.766 230 2HG GLN 35 1HG GLN 35 -9.505 9.379 -2.399 231 1HE2 GLN 35 1HE2 GLN 35 -11.746 9.195 -1.692 232 2HE2 GLN 35 2HE2 GLN 35 -12.284 9.902 -0.245 233 H THR 36 H THR 36 -5.319 7.683 -1.163 234 HA THR 36 HA THR 36 -3.421 9.674 -0.080 235 HB THR 36 HB THR 36 -3.126 7.980 1.931 236 HG1 THR 36 1HG THR 36 -5.874 7.677 1.355 237 1HG2 THR 36 1HG2 THR 36 -5.613 9.658 2.042 238 2HG2 THR 36 2HG2 THR 36 -4.046 10.434 1.813 239 3HG2 THR 36 3HG2 THR 36 -4.347 9.463 3.254 240 H THR 37 H THR 37 -1.283 8.428 0.530 241 HA THR 37 HA THR 37 -0.926 6.001 -1.179 242 HB THR 37 HB THR 37 0.991 7.008 -2.257 243 HG1 THR 37 1HG THR 37 0.484 9.286 -0.648 244 1HG2 THR 37 1HG2 THR 37 -0.780 9.371 -2.383 245 2HG2 THR 37 2HG2 THR 37 -1.554 7.824 -2.718 246 3HG2 THR 37 3HG2 THR 37 -0.170 8.344 -3.681 247 H THR 38 H THR 38 0.111 4.473 0.034 248 HA THR 38 HA THR 38 1.989 5.445 2.175 249 HB THR 38 HB THR 38 -0.132 4.412 2.999 250 HG1 THR 38 1HG THR 38 1.837 4.145 4.150 251 1HG2 THR 38 1HG2 THR 38 0.895 1.921 1.614 252 2HG2 THR 38 2HG2 THR 38 -0.447 2.909 1.040 253 3HG2 THR 38 3HG2 THR 38 -0.577 2.057 2.577 254 H TRP 39 H TRP 39 3.840 3.907 2.548 255 HA TRP 39 HA TRP 39 4.714 2.747 -0.046 256 1HB TRP 39 1HB TRP 39 6.294 2.943 2.530 257 2HB TRP 39 2HB TRP 39 6.911 2.883 0.883 258 HD1 TRP 39 HD TRP 39 5.145 5.236 3.334 259 HE1 TRP 39 1HE TRP 39 5.522 7.668 2.565 260 HE3 TRP 39 3HE TRP 39 7.458 4.419 -1.164 261 HZ2 TRP 39 2HZ TRP 39 6.651 9.073 0.368 262 HZ3 TRP 39 3HZ TRP 39 8.182 6.325 -2.554 263 HH2 TRP 39 HH TRP 39 7.778 8.651 -1.804 264 H GLN 40 H GLN 40 3.643 1.766 3.123 265 HA GLN 40 HA GLN 40 4.407 -1.069 2.519 266 1HB GLN 40 1HB GLN 40 4.239 0.648 4.939 267 2HB GLN 40 2HB GLN 40 3.725 -1.026 5.148 268 1HG GLN 40 1HG GLN 40 5.831 -1.864 4.763 269 2HG GLN 40 2HG GLN 40 6.256 -0.570 3.643 270 1HE2 GLN 40 1HE2 GLN 40 7.175 1.384 4.530 271 2HE2 GLN 40 2HE2 GLN 40 7.626 1.516 6.161 272 H ASP 41 H ASP 41 2.632 -2.348 4.222 273 HA ASP 41 HA ASP 41 0.062 -1.938 2.797 274 1HB ASP 41 1HB ASP 41 1.205 -4.090 4.600 275 2HB ASP 41 2HB ASP 41 -0.420 -4.162 3.919 276 HA PRO 42 HA PRO 42 -1.570 0.096 6.403 277 1HB PRO 42 1HB PRO 42 -4.213 0.058 5.703 278 2HB PRO 42 2HB PRO 42 -3.041 1.180 4.988 279 1HG PRO 42 1HG PRO 42 -4.168 -1.348 3.892 280 2HG PRO 42 2HG PRO 42 -3.781 0.165 3.063 281 1HD PRO 42 1HD PRO 42 -2.200 -2.075 2.994 282 2HD PRO 42 2HD PRO 42 -1.593 -0.422 2.760 283 H ARG 43 H ARG 43 -3.534 -2.656 5.191 284 HA ARG 43 HA ARG 43 -4.537 -3.383 7.800 285 1HB ARG 43 1HB ARG 43 -4.996 -3.993 5.120 286 2HB ARG 43 2HB ARG 43 -4.400 -5.508 5.798 287 1HG ARG 43 2HG ARG 43 -6.231 -5.775 7.146 288 2HG ARG 43 1HG ARG 43 -6.383 -4.045 7.452 289 1HD ARG 43 1HD ARG 43 -6.905 -4.440 4.677 290 2HD ARG 43 2HD ARG 43 -7.854 -5.644 5.572 291 HE ARG 43 HE ARG 43 -7.903 -2.984 6.788 292 1HH1 ARG 43 1HH2 ARG 43 -9.349 -5.105 4.437 293 2HH1 ARG 43 2HH2 ARG 43 -10.866 -4.276 4.458 294 1HH2 ARG 43 1HH1 ARG 43 -9.882 -1.923 6.799 295 2HH2 ARG 43 2HH1 ARG 43 -11.168 -2.488 5.784 296 H LYS 44 H LYS 44 -2.853 -3.785 9.286 297 HA LYS 44 HA LYS 44 -1.081 -4.981 10.299 298 1HB LYS 44 2HB LYS 44 -2.139 -7.073 8.369 299 2HB LYS 44 1HB LYS 44 -1.193 -7.396 9.822 300 1HG LYS 44 2HG LYS 44 -3.550 -5.710 10.312 301 2HG LYS 44 1HG LYS 44 -3.952 -7.318 9.710 302 1HD LYS 44 2HD LYS 44 -3.570 -8.147 11.768 303 2HD LYS 44 1HD LYS 44 -1.882 -7.652 11.628 304 1HE LYS 44 2HE LYS 44 -2.482 -6.408 13.499 305 2HE LYS 44 1HE LYS 44 -2.972 -5.257 12.240 306 1HZ LYS 44 1HZ LYS 44 -4.784 -7.415 13.142 307 2HZ LYS 44 2HZ LYS 44 -5.176 -5.966 12.348 308 3HZ LYS 44 3HZ LYS 44 -4.711 -5.943 13.982 309 1H ACE 45 1H ACE 45 5.130 12.514 5.173 310 2H ACE 45 2H ACE 45 6.386 12.522 6.411 311 3H ACE 45 3H ACE 45 5.980 11.022 5.575 312 HA PRO 46 HA PRO 46 8.500 11.436 2.155 313 1HB PRO 46 2HB PRO 46 8.833 8.763 2.624 314 2HB PRO 46 1HB PRO 46 10.117 9.959 2.899 315 1HG PRO 46 2HG PRO 46 8.304 8.645 4.853 316 2HG PRO 46 1HG PRO 46 10.013 9.077 5.010 317 1HD PRO 46 2HD PRO 46 7.972 10.526 6.106 318 2HD PRO 46 1HD PRO 46 9.547 11.213 5.660 319 H LEU 47 H LEU 47 6.400 11.725 1.291 320 HA LEU 47 HA LEU 47 4.782 9.364 0.900 321 1HB LEU 47 1HB LEU 47 4.300 9.888 3.278 322 2HB LEU 47 2HB LEU 47 3.758 11.497 2.802 323 HG LEU 47 HG LEU 47 2.387 9.655 1.138 324 1HD1 LEU 47 1HD1 LEU 47 2.808 7.842 2.647 325 2HD1 LEU 47 2HD1 LEU 47 1.166 8.387 2.985 326 3HD1 LEU 47 3HD1 LEU 47 2.487 8.855 4.054 327 1HD2 LEU 47 1HD2 LEU 47 0.581 10.497 3.056 328 2HD2 LEU 47 2HD2 LEU 47 1.022 11.401 1.607 329 3HD2 LEU 47 3HD2 LEU 47 1.838 11.733 3.136 330 HA PRO 48 HA PRO 48 3.914 12.389 -2.320 331 1HB PRO 48 2HB PRO 48 2.628 10.670 -4.017 332 2HB PRO 48 1HB PRO 48 4.393 10.749 -3.877 333 1HG PRO 48 2HG PRO 48 2.478 8.799 -2.697 334 2HG PRO 48 1HG PRO 48 4.088 8.525 -3.372 335 1HD PRO 48 2HD PRO 48 3.565 8.652 -0.691 336 2HD PRO 48 1HD PRO 48 5.138 9.056 -1.410 337 HA PRO 49 HA PRO 49 -0.242 13.336 -1.122 338 1HB PRO 49 1HB PRO 49 -0.831 15.197 -3.040 339 2HB PRO 49 2HB PRO 49 0.227 15.535 -1.656 340 1HG PRO 49 2HG PRO 49 0.934 14.895 -4.479 341 2HG PRO 49 1HG PRO 49 1.682 16.046 -3.364 342 1HD PRO 49 2HD PRO 49 2.723 13.582 -3.931 343 2HD PRO 49 1HD PRO 49 3.004 14.442 -2.403 344 H TYR 50 H TYR 50 -2.400 13.885 -2.701 345 HA TYR 50 HA TYR 50 -2.581 12.063 -4.993 346 1HB TYR 50 2HB TYR 50 -2.623 10.633 -2.899 347 2HB TYR 50 1HB TYR 50 -4.125 11.445 -2.458 348 HD1 TYR 50 1HD TYR 50 -2.580 9.753 -5.435 349 HD2 TYR 50 2HD TYR 50 -6.125 10.451 -3.111 350 HE1 TYR 50 1HE TYR 50 -3.850 8.214 -6.909 351 HE2 TYR 50 2HE TYR 50 -7.394 8.912 -4.584 352 HH TYR 50 HH TYR 50 -5.790 6.978 -7.037 Start of MODEL 7 1 H PHE 5 H PHE 5 -6.507 -9.057 17.999 2 HA PHE 5 HA PHE 5 -8.251 -11.174 16.776 3 1HB PHE 5 2HB PHE 5 -8.598 -9.541 14.940 4 2HB PHE 5 1HB PHE 5 -9.126 -8.882 16.488 5 HD1 PHE 5 1HD PHE 5 -6.299 -8.917 14.060 6 HD2 PHE 5 2HD PHE 5 -8.125 -6.934 17.405 7 HE1 PHE 5 1HE PHE 5 -4.727 -7.018 13.793 8 HE2 PHE 5 2HE PHE 5 -6.552 -5.035 17.137 9 HZ PHE 5 HZ PHE 5 -4.853 -5.077 15.331 10 H GLU 6 H GLU 6 -7.307 -12.329 15.049 11 HA GLU 6 HA GLU 6 -4.391 -11.798 14.581 12 1HB GLU 6 1HB GLU 6 -6.099 -14.266 14.824 13 2HB GLU 6 2HB GLU 6 -4.570 -14.339 13.948 14 1HG GLU 6 1HG GLU 6 -3.476 -13.300 15.989 15 2HG GLU 6 2HG GLU 6 -4.999 -13.552 16.841 16 H ILE 7 H ILE 7 -3.634 -11.998 12.397 17 HA ILE 7 HA ILE 7 -5.776 -12.133 10.301 18 HB ILE 7 HB ILE 7 -4.532 -10.297 9.170 19 1HG1 ILE 7 2HG1 ILE 7 -2.898 -10.214 11.725 20 2HG1 ILE 7 1HG1 ILE 7 -2.316 -10.885 10.202 21 1HG2 ILE 7 1HG2 ILE 7 -6.200 -10.124 11.384 22 2HG2 ILE 7 2HG2 ILE 7 -5.755 -8.783 10.327 23 3HG2 ILE 7 3HG2 ILE 7 -4.849 -9.074 11.811 24 1HD1 ILE 7 1HD1 ILE 7 -2.721 -8.689 9.108 25 2HD1 ILE 7 2HD1 ILE 7 -1.567 -8.560 10.435 26 3HD1 ILE 7 3HD1 ILE 7 -3.233 -8.030 10.661 27 HA PRO 8 HA PRO 8 -3.024 -15.106 8.525 28 1HB PRO 8 2HB PRO 8 -3.988 -15.110 5.962 29 2HB PRO 8 1HB PRO 8 -4.833 -15.886 7.313 30 1HG PRO 8 1HG PRO 8 -5.339 -13.252 6.016 31 2HG PRO 8 2HG PRO 8 -6.492 -14.449 6.620 32 1HD PRO 8 1HD PRO 8 -5.821 -12.170 7.971 33 2HD PRO 8 2HD PRO 8 -6.376 -13.657 8.766 34 H ASP 9 H ASP 9 -1.710 -15.214 6.257 35 HA ASP 9 HA ASP 9 -0.533 -12.491 5.790 36 1HB ASP 9 2HB ASP 9 0.692 -14.351 7.195 37 2HB ASP 9 1HB ASP 9 1.024 -15.059 5.614 38 H ASP 10 H ASP 10 -2.606 -13.540 4.154 39 HA ASP 10 HA ASP 10 -1.089 -14.114 1.629 40 1HB ASP 10 2HB ASP 10 -2.215 -16.116 2.612 41 2HB ASP 10 1HB ASP 10 -3.755 -15.261 2.521 42 H VAL 11 H VAL 11 -4.104 -12.855 3.070 43 HA VAL 11 HA VAL 11 -5.160 -11.694 0.669 44 HB VAL 11 HB VAL 11 -5.499 -11.033 3.609 45 1HG1 VAL 11 1HG1 VAL 11 -7.827 -10.295 2.482 46 2HG1 VAL 11 2HG1 VAL 11 -6.750 -9.964 1.125 47 3HG1 VAL 11 3HG1 VAL 11 -6.481 -9.172 2.677 48 1HG2 VAL 11 1HG2 VAL 11 -7.636 -12.361 3.226 49 2HG2 VAL 11 2HG2 VAL 11 -6.147 -13.303 3.170 50 3HG2 VAL 11 3HG2 VAL 11 -6.957 -12.847 1.673 51 HA PRO 12 HA PRO 12 -2.071 -8.395 0.680 52 1HB PRO 12 1HB PRO 12 -2.606 -7.496 -1.850 53 2HB PRO 12 2HB PRO 12 -1.610 -8.923 -1.526 54 1HG PRO 12 1HG PRO 12 -4.442 -8.728 -2.397 55 2HG PRO 12 2HG PRO 12 -3.199 -9.901 -2.850 56 1HD PRO 12 2HD PRO 12 -5.211 -10.369 -1.024 57 2HD PRO 12 1HD PRO 12 -3.677 -11.259 -1.080 58 H LEU 13 H LEU 13 -2.696 -5.997 -0.723 59 HA LEU 13 HA LEU 13 -4.233 -4.520 1.111 60 1HB LEU 13 1HB LEU 13 -3.663 -4.151 -1.847 61 2HB LEU 13 2HB LEU 13 -4.359 -2.889 -0.832 62 HG LEU 13 HG LEU 13 -2.209 -3.691 0.680 63 1HD1 LEU 13 1HD2 LEU 13 -0.708 -3.350 -1.762 64 2HD1 LEU 13 2HD2 LEU 13 -1.761 -4.757 -1.903 65 3HD1 LEU 13 3HD2 LEU 13 -0.604 -4.650 -0.575 66 1HD2 LEU 13 1HD1 LEU 13 -1.133 -1.611 -0.155 67 2HD2 LEU 13 2HD1 LEU 13 -2.846 -1.374 0.191 68 3HD2 LEU 13 3HD1 LEU 13 -2.299 -1.558 -1.475 69 HA PRO 14 HA PRO 14 -8.371 -5.719 0.156 70 1HB PRO 14 2HB PRO 14 -9.717 -3.536 1.111 71 2HB PRO 14 1HB PRO 14 -9.001 -4.773 2.162 72 1HG PRO 14 1HG PRO 14 -7.987 -2.070 1.443 73 2HG PRO 14 2HG PRO 14 -7.901 -2.932 2.984 74 1HD PRO 14 2HD PRO 14 -5.808 -2.721 1.225 75 2HD PRO 14 1HD PRO 14 -5.993 -4.046 2.393 76 H ALA 15 H ALA 15 -10.480 -4.089 -0.621 77 HA ALA 15 HA ALA 15 -9.860 -3.574 -3.409 78 1HB ALA 15 1HB ALA 15 -12.181 -3.521 -1.554 79 2HB ALA 15 2HB ALA 15 -12.036 -4.257 -3.150 80 3HB ALA 15 3HB ALA 15 -12.326 -2.525 -3.003 81 H GLY 16 H GLY 16 -10.502 -1.407 -4.417 82 1HA GLY 16 1HA GLY 16 -10.220 0.914 -4.601 83 2HA GLY 16 2HA GLY 16 -10.504 1.005 -2.865 84 H TRP 17 H TRP 17 -7.953 -1.124 -3.676 85 HA TRP 17 HA TRP 17 -5.967 0.984 -2.911 86 1HB TRP 17 1HB TRP 17 -6.461 -1.866 -2.221 87 2HB TRP 17 2HB TRP 17 -4.772 -1.370 -2.339 88 HD1 TRP 17 HD TRP 17 -7.861 -0.989 -0.224 89 HE1 TRP 17 1HE TRP 17 -7.292 0.410 1.874 90 HE3 TRP 17 3HE TRP 17 -3.193 0.607 -1.489 91 HZ2 TRP 17 2HZ TRP 17 -5.120 1.999 2.874 92 HZ3 TRP 17 3HZ TRP 17 -1.901 2.057 0.039 93 HH2 TRP 17 HH TRP 17 -2.845 2.753 2.211 94 H GLU 18 H GLU 18 -4.066 1.161 -4.159 95 HA GLU 18 HA GLU 18 -3.764 -0.746 -6.450 96 1HB GLU 18 1HB GLU 18 -4.626 1.992 -6.497 97 2HB GLU 18 2HB GLU 18 -3.058 1.882 -7.285 98 1HG GLU 18 1HG GLU 18 -4.634 1.458 -9.009 99 2HG GLU 18 2HG GLU 18 -4.008 -0.128 -8.559 100 H MET 19 H MET 19 -1.801 -1.660 -5.551 101 HA MET 19 HA MET 19 0.317 -0.085 -4.442 102 1HB MET 19 1HB MET 19 1.678 -2.098 -4.996 103 2HB MET 19 2HB MET 19 0.210 -2.503 -4.126 104 1HG MET 19 1HG MET 19 -0.667 -2.627 -6.717 105 2HG MET 19 2HG MET 19 1.011 -3.127 -6.911 106 1HE MET 19 1HE MET 19 -2.224 -3.485 -5.039 107 2HE MET 19 2HE MET 19 -1.213 -3.713 -3.615 108 3HE MET 19 3HE MET 19 -2.170 -5.057 -4.230 109 H ALA 20 H ALA 20 1.479 1.391 -5.530 110 HA ALA 20 HA ALA 20 2.094 0.908 -8.416 111 1HB ALA 20 1HB ALA 20 1.711 3.620 -8.261 112 2HB ALA 20 2HB ALA 20 0.536 3.042 -7.080 113 3HB ALA 20 3HB ALA 20 0.459 2.477 -8.748 114 H LYS 21 H LYS 21 3.564 3.329 -8.766 115 HA LYS 21 HA LYS 21 5.670 3.025 -6.670 116 1HB LYS 21 1HB LYS 21 5.944 3.248 -9.681 117 2HB LYS 21 2HB LYS 21 7.305 3.259 -8.561 118 1HG LYS 21 1HG LYS 21 6.153 1.035 -7.674 119 2HG LYS 21 2HG LYS 21 5.470 1.010 -9.300 120 1HD LYS 21 2HD LYS 21 8.241 1.671 -9.526 121 2HD LYS 21 1HD LYS 21 8.107 0.259 -8.479 122 1HE LYS 21 1HE LYS 21 6.696 0.476 -11.160 123 2HE LYS 21 2HE LYS 21 8.269 -0.315 -10.939 124 1HZ LYS 21 1HZ LYS 21 7.271 -1.707 -9.218 125 2HZ LYS 21 2HZ LYS 21 6.455 -1.908 -10.695 126 3HZ LYS 21 3HZ LYS 21 5.766 -0.964 -9.461 127 H THR 22 H THR 22 6.600 4.863 -5.921 128 HA THR 22 HA THR 22 5.945 7.443 -7.300 129 HB THR 22 HB THR 22 4.364 6.935 -5.440 130 HG1 THR 22 1HG THR 22 4.859 9.079 -5.806 131 1HG2 THR 22 1HG2 THR 22 6.708 7.201 -3.569 132 2HG2 THR 22 2HG2 THR 22 6.207 5.619 -4.165 133 3HG2 THR 22 3HG2 THR 22 5.091 6.599 -3.211 134 H SER 23 H SER 23 7.141 9.058 -5.332 135 HA SER 23 HA SER 23 9.285 9.985 -4.903 136 1HB SER 23 1HB SER 23 8.776 7.898 -3.353 137 2HB SER 23 2HB SER 23 10.112 7.174 -4.250 138 HG SER 23 HG SER 23 10.369 8.678 -2.213 139 H SER 24 H SER 24 11.793 8.397 -5.057 140 HA SER 24 HA SER 24 12.249 8.678 -7.970 141 1HB SER 24 2HB SER 24 14.279 7.944 -5.869 142 2HB SER 24 1HB SER 24 14.513 8.881 -7.344 143 HG SER 24 HG SER 24 14.452 10.219 -5.506 144 H GLY 25 H GLY 25 11.662 6.184 -5.668 145 1HA GLY 25 2HA GLY 25 11.579 4.095 -7.561 146 2HA GLY 25 1HA GLY 25 13.190 4.061 -6.844 147 H GLN 26 H GLN 26 9.767 3.598 -6.229 148 HA GLN 26 HA GLN 26 10.256 1.724 -4.089 149 1HB GLN 26 2HB GLN 26 10.128 4.583 -3.495 150 2HB GLN 26 1HB GLN 26 8.906 3.673 -2.606 151 1HG GLN 26 2HG GLN 26 11.580 2.412 -2.683 152 2HG GLN 26 1HG GLN 26 11.505 3.935 -1.797 153 1HE2 GLN 26 1HE2 GLN 26 11.127 3.529 0.384 154 2HE2 GLN 26 2HE2 GLN 26 10.097 2.325 0.991 155 H ARG 27 H ARG 27 8.395 0.480 -3.864 156 HA ARG 27 HA ARG 27 6.057 1.184 -5.480 157 1HB ARG 27 1HB ARG 27 7.220 -1.156 -4.288 158 2HB ARG 27 2HB ARG 27 5.559 -1.024 -3.738 159 1HG ARG 27 1HG ARG 27 5.333 -0.365 -6.398 160 2HG ARG 27 2HG ARG 27 6.583 -1.612 -6.424 161 1HD ARG 27 2HD ARG 27 4.982 -2.953 -4.869 162 2HD ARG 27 1HD ARG 27 3.737 -1.824 -5.438 163 HE ARG 27 HE ARG 27 3.885 -2.830 -7.578 164 1HH1 ARG 27 1HH2 ARG 27 6.643 -3.656 -5.620 165 2HH1 ARG 27 2HH2 ARG 27 7.266 -4.782 -6.776 166 1HH2 ARG 27 1HH1 ARG 27 4.715 -4.296 -9.063 167 2HH2 ARG 27 2HH1 ARG 27 6.183 -5.142 -8.712 168 H TYR 28 H TYR 28 4.557 2.578 -4.693 169 HA TYR 28 HA TYR 28 4.056 2.562 -1.748 170 1HB TYR 28 1HB TYR 28 3.272 4.803 -2.011 171 2HB TYR 28 2HB TYR 28 4.682 4.707 -3.062 172 HD1 TYR 28 1HD TYR 28 1.074 5.235 -2.907 173 HD2 TYR 28 2HD TYR 28 4.360 4.345 -5.514 174 HE1 TYR 28 1HE TYR 28 -0.302 5.864 -4.867 175 HE2 TYR 28 2HE TYR 28 2.983 4.985 -7.473 176 HH TYR 28 HH TYR 28 0.250 5.032 -7.852 177 H PHE 29 H PHE 29 1.603 3.132 -1.384 178 HA PHE 29 HA PHE 29 0.041 1.345 -3.182 179 1HB PHE 29 2HB PHE 29 0.151 1.533 -0.155 180 2HB PHE 29 1HB PHE 29 -1.042 0.567 -1.041 181 HD1 PHE 29 1HD PHE 29 2.640 1.032 -0.483 182 HD2 PHE 29 2HD PHE 29 -0.443 -1.448 -2.154 183 HE1 PHE 29 1HE PHE 29 4.310 -0.737 -0.973 184 HE2 PHE 29 2HE PHE 29 1.225 -3.217 -2.627 185 HZ PHE 29 HZ PHE 29 3.603 -2.858 -2.042 186 H LEU 30 H LEU 30 -0.984 2.827 -4.309 187 HA LEU 30 HA LEU 30 -1.981 5.326 -3.322 188 1HB LEU 30 1HB LEU 30 -1.302 4.408 -5.684 189 2HB LEU 30 2HB LEU 30 -2.948 3.809 -5.751 190 HG LEU 30 HG LEU 30 -3.828 5.884 -6.046 191 1HD1 LEU 30 1HD2 LEU 30 -3.002 6.811 -3.864 192 2HD1 LEU 30 2HD2 LEU 30 -3.036 7.983 -5.177 193 3HD1 LEU 30 3HD2 LEU 30 -1.515 7.252 -4.697 194 1HD2 LEU 30 1HD1 LEU 30 -1.265 7.004 -6.894 195 2HD2 LEU 30 2HD1 LEU 30 -2.745 6.743 -7.816 196 3HD2 LEU 30 3HD1 LEU 30 -1.631 5.404 -7.540 197 H ASN 31 H ASN 31 -3.557 5.293 -1.756 198 HA ASN 31 HA ASN 31 -5.637 3.225 -1.682 199 1HB ASN 31 1HB ASN 31 -4.562 4.160 0.337 200 2HB ASN 31 2HB ASN 31 -5.157 5.764 -0.085 201 1HD2 ASN 31 1HD2 ASN 31 -5.774 3.854 2.251 202 2HD2 ASN 31 2HD2 ASN 31 -7.464 3.761 2.265 203 H HIS 32 H HIS 32 -7.200 3.443 -3.260 204 HA HIS 32 HA HIS 32 -8.095 6.069 -4.214 205 1HB HIS 32 1HB HIS 32 -8.115 3.331 -5.027 206 2HB HIS 32 2HB HIS 32 -9.787 3.890 -4.996 207 HD1 HIS 32 1HD HIS 32 -10.127 6.340 -6.246 208 HD2 HIS 32 2HD HIS 32 -6.777 4.102 -7.318 209 HE1 HIS 32 1HE HIS 32 -9.324 7.269 -8.462 210 H ILE 33 H ILE 33 -8.766 4.368 -1.423 211 HA ILE 33 HA ILE 33 -11.676 4.962 -1.369 212 HB ILE 33 HB ILE 33 -10.274 4.058 1.097 213 1HG1 ILE 33 2HG1 ILE 33 -10.336 2.345 -1.409 214 2HG1 ILE 33 1HG1 ILE 33 -8.932 2.759 -0.431 215 1HG2 ILE 33 1HG2 ILE 33 -12.226 2.676 1.306 216 2HG2 ILE 33 2HG2 ILE 33 -12.624 2.874 -0.399 217 3HG2 ILE 33 3HG2 ILE 33 -12.770 4.242 0.705 218 1HD1 ILE 33 1HD1 ILE 33 -11.196 0.890 0.271 219 2HD1 ILE 33 2HD1 ILE 33 -10.129 1.561 1.505 220 3HD1 ILE 33 3HD1 ILE 33 -9.468 0.545 0.223 221 H ASP 34 H ASP 34 -8.866 5.591 0.720 222 HA ASP 34 HA ASP 34 -10.166 8.050 1.761 223 1HB ASP 34 1HB ASP 34 -7.929 6.213 2.487 224 2HB ASP 34 2HB ASP 34 -7.799 7.884 3.036 225 H GLN 35 H GLN 35 -8.614 7.476 -1.016 226 HA GLN 35 HA GLN 35 -7.230 8.739 -2.453 227 1HB GLN 35 1HB GLN 35 -8.271 10.920 -0.615 228 2HB GLN 35 2HB GLN 35 -7.675 11.146 -2.259 229 1HG GLN 35 2HG GLN 35 -9.728 9.081 -2.135 230 2HG GLN 35 1HG GLN 35 -10.319 10.625 -1.520 231 1HE2 GLN 35 1HE2 GLN 35 -8.692 9.151 -4.361 232 2HE2 GLN 35 2HE2 GLN 35 -9.226 10.320 -5.469 233 H THR 36 H THR 36 -5.341 7.623 -1.256 234 HA THR 36 HA THR 36 -3.475 9.724 -0.340 235 HB THR 36 HB THR 36 -3.100 8.167 1.768 236 HG1 THR 36 1HG THR 36 -4.514 6.621 1.737 237 1HG2 THR 36 1HG2 THR 36 -5.624 9.664 2.080 238 2HG2 THR 36 2HG2 THR 36 -4.310 10.581 1.346 239 3HG2 THR 36 3HG2 THR 36 -4.092 9.847 2.934 240 H THR 37 H THR 37 -1.305 8.555 0.332 241 HA THR 37 HA THR 37 -0.903 6.087 -1.321 242 HB THR 37 HB THR 37 1.101 7.110 -2.265 243 HG1 THR 37 1HG THR 37 1.693 8.351 -0.481 244 1HG2 THR 37 1HG2 THR 37 -1.492 7.928 -2.811 245 2HG2 THR 37 2HG2 THR 37 -0.078 8.230 -3.820 246 3HG2 THR 37 3HG2 THR 37 -0.606 9.445 -2.656 247 H THR 38 H THR 38 -0.207 4.576 0.167 248 HA THR 38 HA THR 38 1.735 5.517 2.264 249 HB THR 38 HB THR 38 -0.469 4.736 3.099 250 HG1 THR 38 1HG THR 38 0.389 3.120 4.487 251 1HG2 THR 38 1HG2 THR 38 0.306 2.180 1.674 252 2HG2 THR 38 2HG2 THR 38 -1.059 3.230 1.290 253 3HG2 THR 38 3HG2 THR 38 -1.040 2.327 2.805 254 H TRP 39 H TRP 39 3.697 4.404 2.370 255 HA TRP 39 HA TRP 39 4.541 2.854 0.099 256 1HB TRP 39 1HB TRP 39 5.824 2.873 2.843 257 2HB TRP 39 2HB TRP 39 6.619 2.694 1.284 258 HD1 TRP 39 HD TRP 39 5.404 5.255 3.742 259 HE1 TRP 39 1HE TRP 39 6.043 7.614 2.929 260 HE3 TRP 39 3HE TRP 39 6.945 4.194 -1.034 261 HZ2 TRP 39 2HZ TRP 39 7.071 8.879 0.605 262 HZ3 TRP 39 3HZ TRP 39 7.761 5.995 -2.500 263 HH2 TRP 39 HH TRP 39 7.823 8.340 -1.699 264 H GLN 40 H GLN 40 3.278 1.983 3.279 265 HA GLN 40 HA GLN 40 3.768 -0.903 2.758 266 1HB GLN 40 2HB GLN 40 3.525 0.874 5.020 267 2HB GLN 40 1HB GLN 40 2.370 -0.448 5.182 268 1HG GLN 40 1HG GLN 40 4.025 -2.060 5.292 269 2HG GLN 40 2HG GLN 40 5.150 -1.120 4.314 270 1HE2 GLN 40 1HE2 GLN 40 4.003 -1.688 7.592 271 2HE2 GLN 40 2HE2 GLN 40 5.134 -0.683 8.363 272 H ASP 41 H ASP 41 1.522 -1.894 4.191 273 HA ASP 41 HA ASP 41 -0.770 -1.058 2.442 274 1HB ASP 41 1HB ASP 41 -1.330 -3.503 2.409 275 2HB ASP 41 2HB ASP 41 0.230 -3.148 1.667 276 HA PRO 42 HA PRO 42 -3.088 -0.820 6.178 277 1HB PRO 42 1HB PRO 42 -5.579 -1.591 5.342 278 2HB PRO 42 2HB PRO 42 -4.865 -0.020 4.931 279 1HG PRO 42 2HG PRO 42 -5.071 -2.502 3.294 280 2HG PRO 42 1HG PRO 42 -5.261 -0.812 2.807 281 1HD PRO 42 2HD PRO 42 -2.999 -2.275 2.353 282 2HD PRO 42 1HD PRO 42 -3.007 -0.509 2.534 283 H ARG 43 H ARG 43 -5.195 -2.416 7.067 284 HA ARG 43 HA ARG 43 -5.605 -4.456 8.173 285 1HB ARG 43 1HB ARG 43 -4.648 -5.008 5.452 286 2HB ARG 43 2HB ARG 43 -4.422 -6.362 6.560 287 1HG ARG 43 2HG ARG 43 -6.763 -6.381 7.131 288 2HG ARG 43 1HG ARG 43 -7.040 -4.862 6.279 289 1HD ARG 43 1HD ARG 43 -7.690 -6.260 4.568 290 2HD ARG 43 2HD ARG 43 -5.946 -6.392 4.281 291 HE ARG 43 HE ARG 43 -6.054 -8.589 5.139 292 1HH1 ARG 43 1HH2 ARG 43 -8.771 -6.712 6.243 293 2HH1 ARG 43 2HH2 ARG 43 -9.510 -8.052 7.051 294 1HH2 ARG 43 1HH1 ARG 43 -7.034 -10.313 6.194 295 2HH2 ARG 43 2HH1 ARG 43 -8.534 -10.075 7.024 296 H LYS 44 H LYS 44 -2.618 -5.659 6.758 297 HA LYS 44 HA LYS 44 -1.516 -6.643 9.156 298 1HB LYS 44 2HB LYS 44 -0.520 -5.841 6.450 299 2HB LYS 44 1HB LYS 44 0.677 -6.217 7.689 300 1HG LYS 44 1HG LYS 44 0.335 -8.339 6.833 301 2HG LYS 44 2HG LYS 44 -0.921 -8.320 8.072 302 1HD LYS 44 2HD LYS 44 -2.615 -8.205 6.539 303 2HD LYS 44 1HD LYS 44 -1.689 -7.182 5.441 304 1HE LYS 44 2HE LYS 44 -1.524 -9.093 4.182 305 2HE LYS 44 1HE LYS 44 -0.268 -9.549 5.349 306 1HZ LYS 44 1HZ LYS 44 -1.962 -11.260 5.258 307 2HZ LYS 44 2HZ LYS 44 -3.182 -10.120 5.572 308 3HZ LYS 44 3HZ LYS 44 -2.028 -10.484 6.764 309 1H ACE 45 1H ACE 45 8.093 15.215 3.147 310 2H ACE 45 2H ACE 45 6.831 16.412 2.856 311 3H ACE 45 3H ACE 45 7.957 15.986 1.567 312 HA PRO 46 HA PRO 46 8.279 13.475 0.480 313 1HB PRO 46 2HB PRO 46 8.954 10.921 1.187 314 2HB PRO 46 1HB PRO 46 9.658 12.353 1.963 315 1HG PRO 46 2HG PRO 46 7.485 10.560 2.915 316 2HG PRO 46 1HG PRO 46 8.794 11.333 3.825 317 1HD PRO 46 2HD PRO 46 6.233 12.257 3.807 318 2HD PRO 46 1HD PRO 46 7.649 13.296 4.064 319 H LEU 47 H LEU 47 5.856 11.083 1.561 320 HA LEU 47 HA LEU 47 5.698 9.568 -0.845 321 1HB LEU 47 1HB LEU 47 3.442 8.970 0.096 322 2HB LEU 47 2HB LEU 47 4.747 8.849 1.276 323 HG LEU 47 HG LEU 47 3.600 11.531 1.194 324 1HD1 LEU 47 1HD2 LEU 47 1.431 10.951 2.179 325 2HD1 LEU 47 2HD2 LEU 47 1.790 9.233 2.002 326 3HD1 LEU 47 3HD2 LEU 47 1.567 10.237 0.571 327 1HD2 LEU 47 1HD1 LEU 47 4.028 11.407 3.440 328 2HD2 LEU 47 2HD1 LEU 47 4.997 10.014 2.961 329 3HD2 LEU 47 3HD1 LEU 47 3.362 9.781 3.580 330 HA PRO 48 HA PRO 48 3.540 12.185 -3.636 331 1HB PRO 48 2HB PRO 48 1.810 10.456 -4.867 332 2HB PRO 48 1HB PRO 48 3.558 10.455 -5.171 333 1HG PRO 48 2HG PRO 48 1.929 8.678 -3.414 334 2HG PRO 48 1HG PRO 48 3.273 8.270 -4.487 335 1HD PRO 48 1HD PRO 48 3.545 8.527 -1.794 336 2HD PRO 48 2HD PRO 48 4.859 8.878 -2.935 337 HA PRO 49 HA PRO 49 -0.225 13.052 -1.358 338 1HB PRO 49 1HB PRO 49 -0.628 15.567 -2.341 339 2HB PRO 49 2HB PRO 49 0.579 15.203 -1.095 340 1HG PRO 49 1HG PRO 49 0.942 15.814 -3.954 341 2HG PRO 49 2HG PRO 49 2.052 16.045 -2.601 342 1HD PRO 49 2HD PRO 49 2.104 13.968 -4.523 343 2HD PRO 49 1HD PRO 49 3.094 14.095 -3.056 344 H TYR 50 H TYR 50 -0.565 11.401 -3.622 345 HA TYR 50 HA TYR 50 -2.079 10.861 -5.354 346 1HB TYR 50 2HB TYR 50 -3.333 11.715 -3.016 347 2HB TYR 50 1HB TYR 50 -4.178 12.593 -4.292 348 HD1 TYR 50 1HD TYR 50 -4.838 11.180 -6.409 349 HD2 TYR 50 2HD TYR 50 -3.937 9.499 -2.561 350 HE1 TYR 50 1HE TYR 50 -6.053 9.110 -7.031 351 HE2 TYR 50 2HE TYR 50 -5.152 7.429 -3.183 352 HH TYR 50 HH TYR 50 -5.715 6.348 -5.816 Start of MODEL 8 1 H PHE 5 H PHE 5 6.428 -11.109 14.825 2 HA PHE 5 HA PHE 5 5.829 -13.734 13.861 3 1HB PHE 5 2HB PHE 5 4.260 -11.136 13.764 4 2HB PHE 5 1HB PHE 5 3.566 -12.746 13.573 5 HD1 PHE 5 1HD PHE 5 4.063 -14.457 15.491 6 HD2 PHE 5 2HD PHE 5 4.433 -10.198 15.905 7 HE1 PHE 5 1HE PHE 5 3.902 -14.683 17.956 8 HE2 PHE 5 2HE PHE 5 4.272 -10.423 18.369 9 HZ PHE 5 HZ PHE 5 4.007 -12.666 19.395 10 H GLU 6 H GLU 6 6.875 -14.254 11.903 11 HA GLU 6 HA GLU 6 6.970 -12.432 9.635 12 1HB GLU 6 1HB GLU 6 8.286 -14.693 10.489 13 2HB GLU 6 2HB GLU 6 7.285 -15.329 9.182 14 1HG GLU 6 1HG GLU 6 8.154 -13.192 7.894 15 2HG GLU 6 2HG GLU 6 9.462 -13.266 9.075 16 H ILE 7 H ILE 7 5.165 -11.979 8.436 17 HA ILE 7 HA ILE 7 2.983 -14.007 8.272 18 HB ILE 7 HB ILE 7 3.169 -11.052 7.602 19 1HG1 ILE 7 1HG1 ILE 7 1.467 -12.283 9.752 20 2HG1 ILE 7 2HG1 ILE 7 3.179 -12.002 10.060 21 1HG2 ILE 7 1HG2 ILE 7 0.679 -12.769 7.733 22 2HG2 ILE 7 2HG2 ILE 7 1.522 -12.425 6.222 23 3HG2 ILE 7 3HG2 ILE 7 0.816 -11.108 7.158 24 1HD1 ILE 7 1HD1 ILE 7 0.982 -10.080 9.912 25 2HD1 ILE 7 2HD1 ILE 7 2.330 -9.634 8.865 26 3HD1 ILE 7 3HD1 ILE 7 2.599 -9.882 10.590 27 HA PRO 8 HA PRO 8 4.167 -14.909 4.107 28 1HB PRO 8 1HB PRO 8 1.803 -15.948 3.199 29 2HB PRO 8 2HB PRO 8 2.895 -16.831 4.280 30 1HG PRO 8 2HG PRO 8 0.392 -15.340 4.908 31 2HG PRO 8 1HG PRO 8 0.988 -16.867 5.571 32 1HD PRO 8 1HD PRO 8 1.179 -14.472 6.871 33 2HD PRO 8 2HD PRO 8 2.309 -15.819 7.123 34 H ASP 9 H ASP 9 2.686 -14.691 1.819 35 HA ASP 9 HA ASP 9 1.855 -11.806 1.792 36 1HB ASP 9 2HB ASP 9 3.987 -12.902 0.579 37 2HB ASP 9 1HB ASP 9 2.777 -13.244 -0.657 38 H ASP 10 H ASP 10 -0.211 -13.399 2.435 39 HA ASP 10 HA ASP 10 -1.552 -14.528 0.084 40 1HB ASP 10 2HB ASP 10 -1.884 -14.345 3.010 41 2HB ASP 10 1HB ASP 10 -3.403 -14.346 2.112 42 H VAL 11 H VAL 11 -3.077 -12.312 2.397 43 HA VAL 11 HA VAL 11 -4.291 -10.840 0.122 44 HB VAL 11 HB VAL 11 -4.785 -10.761 3.114 45 1HG1 VAL 11 1HG1 VAL 11 -6.606 -9.405 2.683 46 2HG1 VAL 11 2HG1 VAL 11 -6.815 -10.027 1.047 47 3HG1 VAL 11 3HG1 VAL 11 -5.534 -8.865 1.392 48 1HG2 VAL 11 1HG2 VAL 11 -6.828 -12.136 2.402 49 2HG2 VAL 11 2HG2 VAL 11 -5.277 -12.975 2.376 50 3HG2 VAL 11 3HG2 VAL 11 -5.990 -12.393 0.871 51 HA PRO 12 HA PRO 12 -1.160 -7.746 1.163 52 1HB PRO 12 2HB PRO 12 -1.307 -6.387 -1.208 53 2HB PRO 12 1HB PRO 12 -0.357 -7.868 -0.993 54 1HG PRO 12 2HG PRO 12 -2.968 -7.469 -2.329 55 2HG PRO 12 1HG PRO 12 -1.692 -8.641 -2.668 56 1HD PRO 12 1HD PRO 12 -4.070 -9.152 -1.296 57 2HD PRO 12 2HD PRO 12 -2.634 -10.193 -1.315 58 H LEU 13 H LEU 13 -3.342 -6.070 -1.067 59 HA LEU 13 HA LEU 13 -4.295 -4.411 1.241 60 1HB LEU 13 1HB LEU 13 -3.769 -3.746 -1.675 61 2HB LEU 13 2HB LEU 13 -4.423 -2.608 -0.496 62 HG LEU 13 HG LEU 13 -2.276 -3.403 0.891 63 1HD1 LEU 13 1HD1 LEU 13 -0.703 -3.292 -1.500 64 2HD1 LEU 13 2HD1 LEU 13 -1.888 -4.586 -1.677 65 3HD1 LEU 13 3HD1 LEU 13 -0.780 -4.585 -0.304 66 1HD2 LEU 13 1HD2 LEU 13 -2.272 -1.388 -1.376 67 2HD2 LEU 13 2HD2 LEU 13 -1.068 -1.448 -0.090 68 3HD2 LEU 13 3HD2 LEU 13 -2.751 -1.085 0.294 69 HA PRO 14 HA PRO 14 -8.384 -5.609 0.131 70 1HB PRO 14 2HB PRO 14 -9.807 -3.415 0.939 71 2HB PRO 14 1HB PRO 14 -9.114 -4.593 2.068 72 1HG PRO 14 1HG PRO 14 -8.112 -1.905 1.273 73 2HG PRO 14 2HG PRO 14 -8.088 -2.693 2.856 74 1HD PRO 14 2HD PRO 14 -5.915 -2.529 1.199 75 2HD PRO 14 1HD PRO 14 -6.144 -3.814 2.403 76 H ALA 15 H ALA 15 -10.484 -4.030 -0.790 77 HA ALA 15 HA ALA 15 -9.756 -3.618 -3.571 78 1HB ALA 15 1HB ALA 15 -12.147 -3.062 -3.756 79 2HB ALA 15 2HB ALA 15 -12.259 -2.920 -2.002 80 3HB ALA 15 3HB ALA 15 -11.933 -4.487 -2.741 81 H GLY 16 H GLY 16 -10.442 -1.494 -4.675 82 1HA GLY 16 1HA GLY 16 -10.185 0.823 -4.940 83 2HA GLY 16 2HA GLY 16 -10.522 0.970 -3.215 84 H TRP 17 H TRP 17 -7.911 -1.138 -3.892 85 HA TRP 17 HA TRP 17 -5.985 1.019 -3.112 86 1HB TRP 17 1HB TRP 17 -6.462 -1.821 -2.392 87 2HB TRP 17 2HB TRP 17 -4.772 -1.322 -2.494 88 HD1 TRP 17 HD TRP 17 -7.891 -0.913 -0.430 89 HE1 TRP 17 1HE TRP 17 -7.351 0.517 1.655 90 HE3 TRP 17 3HE TRP 17 -3.213 0.671 -1.659 91 HZ2 TRP 17 2HZ TRP 17 -5.194 2.128 2.658 92 HZ3 TRP 17 3HZ TRP 17 -1.944 2.149 -0.142 93 HH2 TRP 17 HH TRP 17 -2.913 2.878 2.008 94 H GLU 18 H GLU 18 -4.051 1.217 -4.305 95 HA GLU 18 HA GLU 18 -3.689 -0.683 -6.597 96 1HB GLU 18 1HB GLU 18 -4.342 2.155 -6.576 97 2HB GLU 18 2HB GLU 18 -2.847 1.848 -7.454 98 1HG GLU 18 2HG GLU 18 -4.308 1.427 -9.170 99 2HG GLU 18 1HG GLU 18 -4.335 -0.174 -8.430 100 H MET 19 H MET 19 -1.809 -1.683 -5.657 101 HA MET 19 HA MET 19 0.328 -0.150 -4.466 102 1HB MET 19 1HB MET 19 1.577 -2.274 -4.756 103 2HB MET 19 2HB MET 19 0.019 -2.535 -3.999 104 1HG MET 19 1HG MET 19 -0.653 -2.806 -6.630 105 2HG MET 19 2HG MET 19 1.011 -3.373 -6.669 106 1HE MET 19 1HE MET 19 -2.423 -4.986 -4.113 107 2HE MET 19 2HE MET 19 -2.251 -3.399 -4.857 108 3HE MET 19 3HE MET 19 -1.344 -3.781 -3.398 109 H ALA 20 H ALA 20 1.688 1.122 -5.560 110 HA ALA 20 HA ALA 20 2.630 0.363 -8.261 111 1HB ALA 20 1HB ALA 20 0.856 1.628 -9.034 112 2HB ALA 20 2HB ALA 20 1.958 2.962 -8.714 113 3HB ALA 20 3HB ALA 20 0.725 2.539 -7.532 114 H LYS 21 H LYS 21 3.801 3.154 -8.572 115 HA LYS 21 HA LYS 21 5.601 3.110 -6.195 116 1HB LYS 21 1HB LYS 21 7.508 3.320 -7.730 117 2HB LYS 21 2HB LYS 21 6.560 1.887 -8.127 118 1HG LYS 21 1HG LYS 21 5.307 3.794 -9.640 119 2HG LYS 21 2HG LYS 21 6.976 4.362 -9.684 120 1HD LYS 21 2HD LYS 21 7.441 1.763 -10.129 121 2HD LYS 21 1HD LYS 21 5.798 1.840 -10.766 122 1HE LYS 21 2HE LYS 21 6.897 4.096 -11.878 123 2HE LYS 21 1HE LYS 21 8.290 2.996 -11.861 124 1HZ LYS 21 1HZ LYS 21 6.650 2.820 -13.812 125 2HZ LYS 21 2HZ LYS 21 5.608 2.069 -12.700 126 3HZ LYS 21 3HZ LYS 21 7.123 1.382 -13.046 127 H THR 22 H THR 22 6.796 5.053 -5.808 128 HA THR 22 HA THR 22 5.731 7.510 -7.149 129 HB THR 22 HB THR 22 4.383 7.092 -5.155 130 HG1 THR 22 1HG THR 22 4.964 9.236 -5.516 131 1HG2 THR 22 1HG2 THR 22 5.339 6.746 -2.977 132 2HG2 THR 22 2HG2 THR 22 6.954 7.135 -3.569 133 3HG2 THR 22 3HG2 THR 22 6.170 5.637 -4.069 134 H SER 23 H SER 23 6.999 9.356 -5.546 135 HA SER 23 HA SER 23 9.090 10.461 -5.438 136 1HB SER 23 1HB SER 23 9.228 9.254 -3.415 137 2HB SER 23 2HB SER 23 9.443 7.713 -4.248 138 HG SER 23 HG SER 23 11.469 8.121 -3.836 139 H SER 24 H SER 24 10.772 7.400 -5.890 140 HA SER 24 HA SER 24 11.262 7.913 -8.750 141 1HB SER 24 2HB SER 24 13.008 8.746 -6.556 142 2HB SER 24 1HB SER 24 13.839 7.734 -7.735 143 HG SER 24 HG SER 24 13.959 9.533 -8.811 144 H GLY 25 H GLY 25 12.179 6.075 -5.865 145 1HA GLY 25 2HA GLY 25 12.026 3.584 -7.469 146 2HA GLY 25 1HA GLY 25 13.526 3.903 -6.598 147 H GLN 26 H GLN 26 9.999 3.672 -6.057 148 HA GLN 26 HA GLN 26 10.393 1.957 -3.725 149 1HB GLN 26 2HB GLN 26 10.341 4.849 -3.489 150 2HB GLN 26 1HB GLN 26 8.983 4.137 -2.619 151 1HG GLN 26 2HG GLN 26 11.892 3.329 -2.311 152 2HG GLN 26 1HG GLN 26 10.969 4.300 -1.164 153 1HE2 GLN 26 1HE2 GLN 26 11.754 2.225 0.178 154 2HE2 GLN 26 2HE2 GLN 26 10.638 0.946 0.233 155 H ARG 27 H ARG 27 8.576 0.658 -3.655 156 HA ARG 27 HA ARG 27 6.265 1.325 -5.319 157 1HB ARG 27 1HB ARG 27 7.345 -0.994 -3.887 158 2HB ARG 27 2HB ARG 27 5.595 -0.870 -3.754 159 1HG ARG 27 2HG ARG 27 5.784 -2.011 -5.769 160 2HG ARG 27 1HG ARG 27 5.738 -0.336 -6.330 161 1HD ARG 27 1HD ARG 27 7.949 -0.366 -6.978 162 2HD ARG 27 2HD ARG 27 8.430 -1.428 -5.640 163 HE ARG 27 HE ARG 27 7.563 -2.306 -8.267 164 1HH1 ARG 27 1HH2 ARG 27 7.473 -3.062 -4.871 165 2HH1 ARG 27 2HH2 ARG 27 7.275 -4.759 -5.142 166 1HH2 ARG 27 1HH1 ARG 27 7.306 -4.512 -8.593 167 2HH2 ARG 27 2HH1 ARG 27 7.181 -5.575 -7.232 168 H TYR 28 H TYR 28 4.645 2.553 -4.626 169 HA TYR 28 HA TYR 28 4.070 2.597 -1.697 170 1HB TYR 28 1HB TYR 28 3.477 4.858 -1.891 171 2HB TYR 28 2HB TYR 28 4.837 4.724 -2.990 172 HD1 TYR 28 1HD TYR 28 2.988 3.188 -5.157 173 HD2 TYR 28 2HD TYR 28 2.696 6.890 -3.004 174 HE1 TYR 28 1HE TYR 28 1.672 4.152 -6.995 175 HE2 TYR 28 2HE TYR 28 1.358 7.839 -4.847 176 HH TYR 28 HH TYR 28 0.900 7.540 -7.121 177 H PHE 29 H PHE 29 1.662 3.162 -1.353 178 HA PHE 29 HA PHE 29 0.101 1.463 -3.240 179 1HB PHE 29 2HB PHE 29 0.155 1.589 -0.210 180 2HB PHE 29 1HB PHE 29 -1.037 0.663 -1.134 181 HD1 PHE 29 1HD PHE 29 -0.475 -1.399 -2.142 182 HD2 PHE 29 2HD PHE 29 2.664 1.096 -0.610 183 HE1 PHE 29 1HE PHE 29 1.166 -3.200 -2.588 184 HE2 PHE 29 2HE PHE 29 4.302 -0.708 -1.058 185 HZ PHE 29 HZ PHE 29 3.555 -2.854 -2.046 186 H LEU 30 H LEU 30 -1.007 2.892 -4.333 187 HA LEU 30 HA LEU 30 -1.992 5.404 -3.279 188 1HB LEU 30 1HB LEU 30 -1.318 4.287 -5.690 189 2HB LEU 30 2HB LEU 30 -3.066 4.244 -5.786 190 HG LEU 30 HG LEU 30 -3.223 6.627 -5.490 191 1HD1 LEU 30 1HD2 LEU 30 -0.552 7.530 -5.549 192 2HD1 LEU 30 2HD2 LEU 30 -0.612 6.293 -4.293 193 3HD1 LEU 30 3HD2 LEU 30 -1.700 7.678 -4.221 194 1HD2 LEU 30 1HD1 LEU 30 -1.268 5.540 -7.464 195 2HD2 LEU 30 2HD1 LEU 30 -1.415 7.293 -7.339 196 3HD2 LEU 30 3HD1 LEU 30 -2.826 6.316 -7.743 197 H ASN 31 H ASN 31 -3.648 5.401 -1.851 198 HA ASN 31 HA ASN 31 -5.750 3.324 -1.938 199 1HB ASN 31 1HB ASN 31 -4.667 4.052 0.170 200 2HB ASN 31 2HB ASN 31 -5.227 5.699 -0.115 201 1HD2 ASN 31 1HD2 ASN 31 -5.927 3.902 2.142 202 2HD2 ASN 31 2HD2 ASN 31 -7.606 3.712 2.086 203 H HIS 32 H HIS 32 -7.271 3.744 -3.520 204 HA HIS 32 HA HIS 32 -8.052 6.477 -4.243 205 1HB HIS 32 1HB HIS 32 -8.420 3.698 -5.161 206 2HB HIS 32 2HB HIS 32 -9.813 4.741 -5.446 207 HD1 HIS 32 1HD HIS 32 -9.453 6.827 -6.990 208 HD2 HIS 32 2HD HIS 32 -6.126 4.332 -6.695 209 HE1 HIS 32 1HE HIS 32 -7.867 7.526 -8.836 210 H ILE 33 H ILE 33 -8.906 4.464 -1.686 211 HA ILE 33 HA ILE 33 -11.779 5.198 -1.648 212 HB ILE 33 HB ILE 33 -10.479 4.002 0.755 213 1HG1 ILE 33 2HG1 ILE 33 -10.570 2.553 -1.911 214 2HG1 ILE 33 1HG1 ILE 33 -9.177 2.780 -0.858 215 1HG2 ILE 33 1HG2 ILE 33 -12.529 2.936 0.971 216 2HG2 ILE 33 2HG2 ILE 33 -12.786 2.845 -0.772 217 3HG2 ILE 33 3HG2 ILE 33 -13.004 4.379 0.073 218 1HD1 ILE 33 1HD1 ILE 33 -10.854 1.518 0.860 219 2HD1 ILE 33 2HD1 ILE 33 -9.687 0.671 -0.157 220 3HD1 ILE 33 3HD1 ILE 33 -11.371 0.798 -0.667 221 H ASP 34 H ASP 34 -9.025 5.505 0.574 222 HA ASP 34 HA ASP 34 -10.254 7.953 1.752 223 1HB ASP 34 1HB ASP 34 -7.929 6.151 2.499 224 2HB ASP 34 2HB ASP 34 -8.394 7.577 3.427 225 H GLN 35 H GLN 35 -8.822 7.702 -0.964 226 HA GLN 35 HA GLN 35 -7.085 8.744 -2.196 227 1HB GLN 35 1HB GLN 35 -7.324 11.237 -1.897 228 2HB GLN 35 2HB GLN 35 -8.848 10.382 -2.112 229 1HG GLN 35 2HG GLN 35 -9.331 10.492 0.244 230 2HG GLN 35 1HG GLN 35 -7.712 11.088 0.606 231 1HE2 GLN 35 1HE2 GLN 35 -9.940 12.617 1.421 232 2HE2 GLN 35 2HE2 GLN 35 -10.029 14.026 0.480 233 H THR 36 H THR 36 -5.358 7.545 -0.895 234 HA THR 36 HA THR 36 -3.489 9.559 0.225 235 HB THR 36 HB THR 36 -3.261 7.842 2.230 236 HG1 THR 36 1HG THR 36 -4.683 6.314 1.776 237 1HG2 THR 36 1HG2 THR 36 -4.208 9.510 3.426 238 2HG2 THR 36 2HG2 THR 36 -5.756 9.330 2.597 239 3HG2 THR 36 3HG2 THR 36 -4.476 10.304 1.873 240 H THR 37 H THR 37 -1.294 8.615 0.542 241 HA THR 37 HA THR 37 -0.882 6.132 -1.102 242 HB THR 37 HB THR 37 1.117 7.171 -1.963 243 HG1 THR 37 1HG THR 37 0.555 9.251 -0.121 244 1HG2 THR 37 1HG2 THR 37 -1.425 8.225 -2.393 245 2HG2 THR 37 2HG2 THR 37 0.000 8.487 -3.400 246 3HG2 THR 37 3HG2 THR 37 -0.409 9.642 -2.132 247 H THR 38 H THR 38 -0.215 4.522 0.275 248 HA THR 38 HA THR 38 1.626 5.297 2.520 249 HB THR 38 HB THR 38 -0.647 4.367 3.104 250 HG1 THR 38 1HG THR 38 0.204 2.871 4.573 251 1HG2 THR 38 1HG2 THR 38 -1.221 2.119 2.586 252 2HG2 THR 38 2HG2 THR 38 0.407 1.755 2.017 253 3HG2 THR 38 3HG2 THR 38 -0.640 2.812 1.073 254 H TRP 39 H TRP 39 3.628 4.249 2.568 255 HA TRP 39 HA TRP 39 4.516 2.877 0.176 256 1HB TRP 39 2HB TRP 39 5.857 2.936 2.896 257 2HB TRP 39 1HB TRP 39 6.635 2.786 1.326 258 HD1 TRP 39 HD TRP 39 5.148 5.319 3.713 259 HE1 TRP 39 1HE TRP 39 5.726 7.697 2.902 260 HE3 TRP 39 3HE TRP 39 7.117 4.258 -0.900 261 HZ2 TRP 39 2HZ TRP 39 6.874 8.972 0.638 262 HZ3 TRP 39 3HZ TRP 39 7.960 6.072 -2.335 263 HH2 TRP 39 HH TRP 39 7.837 8.429 -1.586 264 H GLN 40 H GLN 40 3.843 1.796 3.518 265 HA GLN 40 HA GLN 40 4.336 -1.017 2.833 266 1HB GLN 40 1HB GLN 40 3.154 0.336 5.282 267 2HB GLN 40 2HB GLN 40 3.721 -1.333 5.205 268 1HG GLN 40 2HG GLN 40 5.982 -0.661 4.904 269 2HG GLN 40 1HG GLN 40 5.520 0.996 4.516 270 1HE2 GLN 40 1HE2 GLN 40 4.630 2.324 6.343 271 2HE2 GLN 40 2HE2 GLN 40 5.057 1.939 7.940 272 H ASP 41 H ASP 41 2.241 -2.252 4.249 273 HA ASP 41 HA ASP 41 -0.181 -1.505 2.641 274 1HB ASP 41 1HB ASP 41 0.869 -4.263 3.357 275 2HB ASP 41 2HB ASP 41 -0.543 -3.920 2.358 276 HA PRO 42 HA PRO 42 -2.189 -1.532 6.576 277 1HB PRO 42 1HB PRO 42 -4.779 -1.871 5.755 278 2HB PRO 42 2HB PRO 42 -3.902 -0.337 5.584 279 1HG PRO 42 1HG PRO 42 -4.450 -2.453 3.557 280 2HG PRO 42 2HG PRO 42 -4.460 -0.692 3.379 281 1HD PRO 42 2HD PRO 42 -2.400 -2.290 2.559 282 2HD PRO 42 1HD PRO 42 -2.195 -0.593 3.040 283 H ARG 43 H ARG 43 -4.437 -3.027 7.289 284 HA ARG 43 HA ARG 43 -4.997 -5.181 8.089 285 1HB ARG 43 2HB ARG 43 -5.256 -5.195 5.496 286 2HB ARG 43 1HB ARG 43 -3.782 -6.162 5.507 287 1HG ARG 43 2HG ARG 43 -4.899 -7.998 6.198 288 2HG ARG 43 1HG ARG 43 -5.691 -7.103 7.495 289 1HD ARG 43 1HD ARG 43 -6.781 -6.289 4.937 290 2HD ARG 43 2HD ARG 43 -6.898 -8.050 5.125 291 HE ARG 43 HE ARG 43 -8.274 -6.054 6.763 292 1HH1 ARG 43 1HH2 ARG 43 -6.943 -9.270 6.649 293 2HH1 ARG 43 2HH2 ARG 43 -7.965 -9.855 7.915 294 1HH2 ARG 43 1HH1 ARG 43 -9.589 -6.839 8.405 295 2HH2 ARG 43 2HH1 ARG 43 -9.452 -8.492 8.903 296 H LYS 44 H LYS 44 -2.677 -4.386 9.258 297 HA LYS 44 HA LYS 44 -0.683 -5.181 10.250 298 1HB LYS 44 2HB LYS 44 -2.587 -6.998 10.546 299 2HB LYS 44 1HB LYS 44 -1.574 -7.934 9.446 300 1HG LYS 44 2HG LYS 44 0.308 -7.802 10.940 301 2HG LYS 44 1HG LYS 44 -0.515 -6.621 11.961 302 1HD LYS 44 1HD LYS 44 -2.108 -8.250 12.709 303 2HD LYS 44 2HD LYS 44 -1.591 -9.411 11.487 304 1HE LYS 44 1HE LYS 44 0.126 -10.147 12.788 305 2HE LYS 44 2HE LYS 44 0.616 -8.495 13.205 306 1HZ LYS 44 1HZ LYS 44 -1.816 -9.816 14.288 307 2HZ LYS 44 2HZ LYS 44 -1.133 -8.345 14.792 308 3HZ LYS 44 3HZ LYS 44 -0.328 -9.809 15.100 309 1H ACE 45 1H ACE 45 9.113 10.917 7.138 310 2H ACE 45 2H ACE 45 7.358 10.914 6.964 311 3H ACE 45 3H ACE 45 8.207 12.420 7.316 312 HA PRO 46 HA PRO 46 8.556 11.773 2.733 313 1HB PRO 46 2HB PRO 46 9.203 9.347 1.647 314 2HB PRO 46 1HB PRO 46 10.422 10.490 2.251 315 1HG PRO 46 2HG PRO 46 9.306 8.055 3.543 316 2HG PRO 46 1HG PRO 46 10.964 8.677 3.547 317 1HD PRO 46 2HD PRO 46 9.245 8.975 5.637 318 2HD PRO 46 1HD PRO 46 10.561 10.112 5.279 319 H LEU 47 H LEU 47 6.669 11.736 1.551 320 HA LEU 47 HA LEU 47 5.046 9.377 1.170 321 1HB LEU 47 1HB LEU 47 4.770 10.089 3.641 322 2HB LEU 47 2HB LEU 47 3.852 11.455 3.008 323 HG LEU 47 HG LEU 47 3.229 8.581 2.285 324 1HD1 LEU 47 1HD2 LEU 47 1.809 10.288 4.345 325 2HD1 LEU 47 2HD2 LEU 47 3.022 9.080 4.767 326 3HD1 LEU 47 3HD2 LEU 47 1.523 8.585 3.979 327 1HD2 LEU 47 1HD1 LEU 47 0.970 9.730 1.823 328 2HD2 LEU 47 2HD1 LEU 47 2.285 10.072 0.697 329 3HD2 LEU 47 3HD1 LEU 47 1.857 11.250 1.937 330 HA PRO 48 HA PRO 48 4.050 12.454 -1.957 331 1HB PRO 48 2HB PRO 48 2.656 10.775 -3.610 332 2HB PRO 48 1HB PRO 48 4.427 10.832 -3.560 333 1HG PRO 48 1HG PRO 48 2.550 8.892 -2.299 334 2HG PRO 48 2HG PRO 48 4.114 8.604 -3.073 335 1HD PRO 48 2HD PRO 48 3.760 8.696 -0.367 336 2HD PRO 48 1HD PRO 48 5.288 9.113 -1.173 337 HA PRO 49 HA PRO 49 -0.032 13.358 -0.435 338 1HB PRO 49 1HB PRO 49 -0.587 15.496 -2.051 339 2HB PRO 49 2HB PRO 49 0.506 15.596 -0.658 340 1HG PRO 49 2HG PRO 49 1.138 15.365 -3.558 341 2HG PRO 49 1HG PRO 49 1.956 16.296 -2.297 342 1HD PRO 49 2HD PRO 49 2.863 13.901 -3.273 343 2HD PRO 49 1HD PRO 49 3.242 14.520 -1.653 344 H TYR 50 H TYR 50 -2.300 13.585 -1.397 345 HA TYR 50 HA TYR 50 -2.722 12.761 -4.170 346 1HB TYR 50 2HB TYR 50 -1.945 10.695 -2.922 347 2HB TYR 50 1HB TYR 50 -3.406 10.820 -1.942 348 HD1 TYR 50 1HD TYR 50 -4.831 9.078 -2.608 349 HD2 TYR 50 2HD TYR 50 -2.846 11.441 -5.593 350 HE1 TYR 50 1HE TYR 50 -6.122 7.920 -4.380 351 HE2 TYR 50 2HE TYR 50 -4.138 10.285 -7.367 352 HH TYR 50 HH TYR 50 -5.384 7.678 -7.327 Start of MODEL 9 1 H PHE 5 H PHE 5 7.222 -12.233 11.254 2 HA PHE 5 HA PHE 5 6.564 -13.234 13.999 3 1HB PHE 5 2HB PHE 5 9.013 -13.254 13.573 4 2HB PHE 5 1HB PHE 5 8.942 -11.541 13.160 5 HD1 PHE 5 1HD PHE 5 9.534 -10.054 14.843 6 HD2 PHE 5 2HD PHE 5 7.721 -13.800 15.906 7 HE1 PHE 5 1HE PHE 5 9.728 -9.466 17.245 8 HE2 PHE 5 2HE PHE 5 7.914 -13.211 18.307 9 HZ PHE 5 HZ PHE 5 8.918 -11.044 18.976 10 H GLU 6 H GLU 6 7.700 -10.155 12.559 11 HA GLU 6 HA GLU 6 5.664 -8.675 14.101 12 1HB GLU 6 1HB GLU 6 6.910 -6.735 13.195 13 2HB GLU 6 2HB GLU 6 8.009 -7.917 13.904 14 1HG GLU 6 2HG GLU 6 7.574 -8.622 11.163 15 2HG GLU 6 1HG GLU 6 7.999 -6.913 11.234 16 H ILE 7 H ILE 7 6.122 -9.888 10.870 17 HA ILE 7 HA ILE 7 3.766 -8.282 9.935 18 HB ILE 7 HB ILE 7 6.129 -9.487 8.458 19 1HG1 ILE 7 2HG1 ILE 7 6.644 -7.448 9.757 20 2HG1 ILE 7 1HG1 ILE 7 6.693 -7.118 8.023 21 1HG2 ILE 7 1HG2 ILE 7 3.546 -8.983 7.488 22 2HG2 ILE 7 2HG2 ILE 7 5.004 -9.212 6.523 23 3HG2 ILE 7 3HG2 ILE 7 4.497 -7.587 6.982 24 1HD1 ILE 7 1HD1 ILE 7 4.039 -6.658 8.657 25 2HD1 ILE 7 2HD1 ILE 7 5.273 -5.411 8.481 26 3HD1 ILE 7 3HD1 ILE 7 4.888 -6.050 10.079 27 HA PRO 8 HA PRO 8 2.210 -12.561 10.022 28 1HB PRO 8 1HB PRO 8 -0.435 -11.859 10.089 29 2HB PRO 8 2HB PRO 8 0.587 -11.919 11.537 30 1HG PRO 8 1HG PRO 8 -0.262 -9.574 9.906 31 2HG PRO 8 2HG PRO 8 -0.107 -9.727 11.663 32 1HD PRO 8 1HD PRO 8 1.748 -8.494 10.083 33 2HD PRO 8 2HD PRO 8 2.143 -9.283 11.623 34 H ASP 9 H ASP 9 0.034 -13.307 8.600 35 HA ASP 9 HA ASP 9 0.431 -12.138 5.865 36 1HB ASP 9 2HB ASP 9 1.136 -14.670 6.863 37 2HB ASP 9 1HB ASP 9 -0.325 -14.944 5.916 38 H ASP 10 H ASP 10 -1.660 -11.333 7.653 39 HA ASP 10 HA ASP 10 -4.100 -12.825 7.159 40 1HB ASP 10 1HB ASP 10 -3.187 -10.342 8.469 41 2HB ASP 10 2HB ASP 10 -4.839 -10.272 7.857 42 H VAL 11 H VAL 11 -3.759 -9.399 6.310 43 HA VAL 11 HA VAL 11 -4.484 -10.042 3.484 44 HB VAL 11 HB VAL 11 -6.540 -9.609 4.727 45 1HG1 VAL 11 1HG2 VAL 11 -6.855 -7.510 5.961 46 2HG1 VAL 11 2HG2 VAL 11 -5.219 -7.000 5.542 47 3HG1 VAL 11 3HG2 VAL 11 -5.467 -8.385 6.606 48 1HG2 VAL 11 1HG1 VAL 11 -7.311 -7.547 3.528 49 2HG2 VAL 11 2HG1 VAL 11 -6.474 -8.688 2.476 50 3HG2 VAL 11 3HG1 VAL 11 -5.638 -7.245 3.056 51 HA PRO 12 HA PRO 12 -1.332 -6.948 2.946 52 1HB PRO 12 2HB PRO 12 -1.547 -6.659 0.230 53 2HB PRO 12 1HB PRO 12 -0.732 -8.031 1.001 54 1HG PRO 12 2HG PRO 12 -3.444 -7.867 -0.207 55 2HG PRO 12 1HG PRO 12 -2.286 -9.202 -0.208 56 1HD PRO 12 2HD PRO 12 -4.487 -9.051 1.435 57 2HD PRO 12 1HD PRO 12 -3.035 -10.007 1.789 58 H LEU 13 H LEU 13 -3.449 -6.007 0.277 59 HA LEU 13 HA LEU 13 -4.074 -3.481 1.767 60 1HB LEU 13 1HB LEU 13 -3.655 -4.093 -1.178 61 2HB LEU 13 2HB LEU 13 -4.153 -2.518 -0.562 62 HG LEU 13 HG LEU 13 -1.949 -3.160 1.010 63 1HD1 LEU 13 1HD1 LEU 13 -1.747 -4.397 -1.689 64 2HD1 LEU 13 2HD1 LEU 13 -0.950 -4.851 -0.182 65 3HD1 LEU 13 3HD1 LEU 13 -0.338 -3.497 -1.131 66 1HD2 LEU 13 1HD2 LEU 13 -0.842 -1.376 -0.279 67 2HD2 LEU 13 2HD2 LEU 13 -2.527 -0.959 0.027 68 3HD2 LEU 13 3HD2 LEU 13 -2.040 -1.549 -1.561 69 HA PRO 14 HA PRO 14 -8.296 -4.727 1.271 70 1HB PRO 14 2HB PRO 14 -9.506 -2.333 1.813 71 2HB PRO 14 1HB PRO 14 -8.801 -3.370 3.065 72 1HG PRO 14 1HG PRO 14 -7.723 -0.903 1.812 73 2HG PRO 14 2HG PRO 14 -7.575 -1.479 3.476 74 1HD PRO 14 2HD PRO 14 -5.596 -1.681 1.568 75 2HD PRO 14 1HD PRO 14 -5.719 -2.715 3.005 76 H ALA 15 H ALA 15 -10.360 -3.645 0.088 77 HA ALA 15 HA ALA 15 -9.708 -3.481 -2.707 78 1HB ALA 15 1HB ALA 15 -11.848 -4.225 -1.447 79 2HB ALA 15 2HB ALA 15 -12.061 -3.336 -2.955 80 3HB ALA 15 3HB ALA 15 -12.256 -2.510 -1.411 81 H GLY 16 H GLY 16 -10.187 -1.617 -4.128 82 1HA GLY 16 1HA GLY 16 -10.166 0.665 -4.704 83 2HA GLY 16 2HA GLY 16 -10.492 1.044 -3.015 84 H TRP 17 H TRP 17 -7.787 -1.017 -3.642 85 HA TRP 17 HA TRP 17 -5.958 1.284 -3.057 86 1HB TRP 17 2HB TRP 17 -6.252 -1.511 -2.110 87 2HB TRP 17 1HB TRP 17 -4.593 -0.950 -2.334 88 HD1 TRP 17 HD TRP 17 -7.752 -0.254 -0.304 89 HE1 TRP 17 1HE TRP 17 -7.136 1.285 1.682 90 HE3 TRP 17 3HE TRP 17 -2.920 0.826 -1.501 91 HZ2 TRP 17 2HZ TRP 17 -4.872 2.756 2.637 92 HZ3 TRP 17 3HZ TRP 17 -1.567 2.298 -0.050 93 HH2 TRP 17 HH TRP 17 -2.519 3.256 2.010 94 H GLU 18 H GLU 18 -3.872 1.263 -4.155 95 HA GLU 18 HA GLU 18 -3.677 -0.581 -6.506 96 1HB GLU 18 1HB GLU 18 -4.309 2.245 -6.426 97 2HB GLU 18 2HB GLU 18 -2.815 1.979 -7.317 98 1HG GLU 18 2HG GLU 18 -4.691 1.835 -8.858 99 2HG GLU 18 1HG GLU 18 -3.978 0.234 -8.669 100 H MET 19 H MET 19 -1.773 -1.626 -5.579 101 HA MET 19 HA MET 19 0.434 -0.198 -4.449 102 1HB MET 19 1HB MET 19 1.662 -2.297 -4.992 103 2HB MET 19 2HB MET 19 0.146 -2.609 -4.173 104 1HG MET 19 1HG MET 19 -0.730 -2.698 -6.722 105 2HG MET 19 2HG MET 19 0.948 -3.144 -7.004 106 1HE MET 19 1HE MET 19 -2.399 -4.878 -4.772 107 2HE MET 19 2HE MET 19 -1.641 -3.310 -4.506 108 3HE MET 19 3HE MET 19 -1.168 -4.689 -3.515 109 H ALA 20 H ALA 20 1.837 1.114 -5.485 110 HA ALA 20 HA ALA 20 2.583 0.584 -8.300 111 1HB ALA 20 1HB ALA 20 1.061 2.982 -7.244 112 2HB ALA 20 2HB ALA 20 0.614 1.912 -8.568 113 3HB ALA 20 3HB ALA 20 1.943 3.047 -8.771 114 H LYS 21 H LYS 21 3.521 3.668 -7.999 115 HA LYS 21 HA LYS 21 5.631 3.244 -5.978 116 1HB LYS 21 2HB LYS 21 7.413 3.546 -7.650 117 2HB LYS 21 1HB LYS 21 6.405 2.161 -8.066 118 1HG LYS 21 1HG LYS 21 5.336 4.626 -9.183 119 2HG LYS 21 2HG LYS 21 6.992 4.340 -9.720 120 1HD LYS 21 2HD LYS 21 5.477 1.871 -9.756 121 2HD LYS 21 1HD LYS 21 4.655 3.110 -10.704 122 1HE LYS 21 1HE LYS 21 7.607 2.908 -11.078 123 2HE LYS 21 2HE LYS 21 6.624 1.592 -11.751 124 1HZ LYS 21 1HZ LYS 21 5.316 3.114 -12.955 125 2HZ LYS 21 2HZ LYS 21 6.913 3.633 -13.207 126 3HZ LYS 21 3HZ LYS 21 5.916 4.451 -12.101 127 H THR 22 H THR 22 6.961 5.155 -5.617 128 HA THR 22 HA THR 22 5.788 7.711 -6.640 129 HB THR 22 HB THR 22 4.706 7.226 -4.523 130 HG1 THR 22 1HG THR 22 6.724 8.985 -3.724 131 1HG2 THR 22 1HG2 THR 22 7.451 7.017 -3.275 132 2HG2 THR 22 2HG2 THR 22 6.534 5.603 -3.786 133 3HG2 THR 22 3HG2 THR 22 5.902 6.652 -2.517 134 H SER 23 H SER 23 7.237 9.533 -5.500 135 HA SER 23 HA SER 23 9.344 10.604 -5.705 136 1HB SER 23 2HB SER 23 10.954 9.550 -4.178 137 2HB SER 23 1HB SER 23 9.325 9.455 -3.506 138 HG SER 23 HG SER 23 9.933 7.422 -3.334 139 H SER 24 H SER 24 10.953 7.468 -5.731 140 HA SER 24 HA SER 24 11.710 7.954 -8.588 141 1HB SER 24 1HB SER 24 13.224 7.359 -6.101 142 2HB SER 24 2HB SER 24 13.796 6.574 -7.572 143 HG SER 24 HG SER 24 13.944 9.182 -6.818 144 H GLY 25 H GLY 25 12.467 5.213 -6.502 145 1HA GLY 25 1HA GLY 25 10.877 3.481 -8.351 146 2HA GLY 25 2HA GLY 25 12.426 2.984 -7.674 147 H GLN 26 H GLN 26 11.417 4.422 -5.075 148 HA GLN 26 HA GLN 26 10.719 2.176 -3.557 149 1HB GLN 26 2HB GLN 26 9.816 5.059 -3.251 150 2HB GLN 26 1HB GLN 26 9.843 3.859 -1.961 151 1HG GLN 26 2HG GLN 26 12.396 4.033 -3.377 152 2HG GLN 26 1HG GLN 26 11.933 5.564 -2.632 153 1HE2 GLN 26 1HE2 GLN 26 10.973 2.381 -1.355 154 2HE2 GLN 26 2HE2 GLN 26 11.887 2.491 0.072 155 H ARG 27 H ARG 27 8.895 0.898 -3.487 156 HA ARG 27 HA ARG 27 6.610 1.504 -5.189 157 1HB ARG 27 1HB ARG 27 7.612 -0.714 -3.529 158 2HB ARG 27 2HB ARG 27 5.858 -0.564 -3.512 159 1HG ARG 27 1HG ARG 27 6.484 -0.167 -6.178 160 2HG ARG 27 2HG ARG 27 7.620 -1.425 -5.683 161 1HD ARG 27 2HD ARG 27 4.713 -1.634 -4.903 162 2HD ARG 27 1HD ARG 27 5.255 -2.170 -6.505 163 HE ARG 27 HE ARG 27 6.954 -3.131 -4.326 164 1HH1 ARG 27 1HH2 ARG 27 4.086 -3.714 -6.214 165 2HH1 ARG 27 2HH2 ARG 27 4.106 -5.417 -5.918 166 1HH2 ARG 27 1HH1 ARG 27 6.956 -5.346 -3.957 167 2HH2 ARG 27 2HH1 ARG 27 5.716 -6.337 -4.651 168 H TYR 28 H TYR 28 4.671 2.317 -4.597 169 HA TYR 28 HA TYR 28 4.102 2.631 -1.699 170 1HB TYR 28 1HB TYR 28 3.684 4.911 -1.841 171 2HB TYR 28 2HB TYR 28 5.012 4.748 -2.969 172 HD1 TYR 28 1HD TYR 28 2.656 6.871 -2.734 173 HD2 TYR 28 2HD TYR 28 3.383 3.494 -5.274 174 HE1 TYR 28 1HE TYR 28 1.342 7.930 -4.536 175 HE2 TYR 28 2HE TYR 28 2.077 4.558 -7.072 176 HH TYR 28 HH TYR 28 1.070 7.860 -6.886 177 H PHE 29 H PHE 29 1.746 3.133 -1.414 178 HA PHE 29 HA PHE 29 0.229 1.593 -3.469 179 1HB PHE 29 2HB PHE 29 0.141 1.552 -0.442 180 2HB PHE 29 1HB PHE 29 -0.979 0.656 -1.475 181 HD1 PHE 29 1HD PHE 29 2.680 1.159 -0.764 182 HD2 PHE 29 2HD PHE 29 -0.330 -1.400 -2.447 183 HE1 PHE 29 1HE PHE 29 4.380 -0.603 -1.155 184 HE2 PHE 29 2HE PHE 29 1.371 -3.161 -2.820 185 HZ PHE 29 HZ PHE 29 3.724 -2.760 -2.182 186 H LEU 30 H LEU 30 -0.919 2.990 -4.496 187 HA LEU 30 HA LEU 30 -2.020 5.454 -3.343 188 1HB LEU 30 1HB LEU 30 -1.021 4.589 -5.733 189 2HB LEU 30 2HB LEU 30 -2.741 4.423 -6.037 190 HG LEU 30 HG LEU 30 -3.108 6.764 -5.547 191 1HD1 LEU 30 1HD2 LEU 30 -0.410 7.717 -5.386 192 2HD1 LEU 30 2HD2 LEU 30 -0.667 6.532 -4.108 193 3HD1 LEU 30 3HD2 LEU 30 -1.724 7.938 -4.238 194 1HD2 LEU 30 1HD1 LEU 30 -2.580 6.715 -7.773 195 2HD2 LEU 30 2HD1 LEU 30 -1.045 5.895 -7.488 196 3HD2 LEU 30 3HD1 LEU 30 -1.180 7.633 -7.222 197 H ASN 31 H ASN 31 -3.916 5.258 -2.151 198 HA ASN 31 HA ASN 31 -5.904 3.234 -3.088 199 1HB ASN 31 2HB ASN 31 -6.398 2.845 -0.855 200 2HB ASN 31 1HB ASN 31 -4.710 3.317 -0.725 201 1HD2 ASN 31 1HD2 ASN 31 -4.399 4.654 1.010 202 2HD2 ASN 31 2HD2 ASN 31 -5.487 5.835 1.542 203 H HIS 32 H HIS 32 -7.818 3.945 -3.855 204 HA HIS 32 HA HIS 32 -8.348 6.840 -3.961 205 1HB HIS 32 1HB HIS 32 -9.438 4.316 -5.187 206 2HB HIS 32 2HB HIS 32 -10.353 5.818 -5.316 207 HD1 HIS 32 1HD HIS 32 -9.523 7.568 -6.954 208 HD2 HIS 32 2HD HIS 32 -6.804 4.439 -6.467 209 HE1 HIS 32 1HE HIS 32 -7.735 7.889 -8.717 210 H ILE 33 H ILE 33 -9.456 4.004 -2.263 211 HA ILE 33 HA ILE 33 -12.025 4.707 -1.391 212 HB ILE 33 HB ILE 33 -11.319 3.432 0.722 213 1HG1 ILE 33 1HG1 ILE 33 -8.983 2.216 -0.122 214 2HG1 ILE 33 2HG1 ILE 33 -8.688 3.906 -0.504 215 1HG2 ILE 33 1HG2 ILE 33 -12.156 1.828 -0.613 216 2HG2 ILE 33 2HG2 ILE 33 -10.491 1.467 -1.068 217 3HG2 ILE 33 3HG2 ILE 33 -11.457 2.565 -2.054 218 1HD1 ILE 33 1HD1 ILE 33 -9.140 2.616 2.148 219 2HD1 ILE 33 2HD1 ILE 33 -9.726 4.263 1.923 220 3HD1 ILE 33 3HD1 ILE 33 -8.015 3.898 1.703 221 H ASP 34 H ASP 34 -8.901 5.749 -0.021 222 HA ASP 34 HA ASP 34 -10.377 7.906 1.449 223 1HB ASP 34 1HB ASP 34 -8.486 5.837 2.274 224 2HB ASP 34 2HB ASP 34 -7.934 7.449 2.732 225 H GLN 35 H GLN 35 -8.608 7.503 -1.229 226 HA GLN 35 HA GLN 35 -7.088 8.840 -2.445 227 1HB GLN 35 1HB GLN 35 -8.288 10.869 -0.530 228 2HB GLN 35 2HB GLN 35 -7.485 11.252 -2.052 229 1HG GLN 35 1HG GLN 35 -9.257 10.539 -3.321 230 2HG GLN 35 2HG GLN 35 -9.686 9.258 -2.189 231 1HE2 GLN 35 1HE2 GLN 35 -11.469 9.672 -0.862 232 2HE2 GLN 35 2HE2 GLN 35 -12.147 11.208 -0.603 233 H THR 36 H THR 36 -5.397 7.532 -1.061 234 HA THR 36 HA THR 36 -3.560 9.535 0.137 235 HB THR 36 HB THR 36 -3.963 7.094 1.778 236 HG1 THR 36 1HG THR 36 -5.829 9.223 1.850 237 1HG2 THR 36 1HG2 THR 36 -2.564 9.376 2.085 238 2HG2 THR 36 2HG2 THR 36 -3.181 8.442 3.449 239 3HG2 THR 36 3HG2 THR 36 -4.071 9.852 2.871 240 H THR 37 H THR 37 -1.493 8.201 0.933 241 HA THR 37 HA THR 37 -0.973 5.895 -0.892 242 HB THR 37 HB THR 37 0.996 6.943 -1.780 243 HG1 THR 37 1HG THR 37 0.496 9.130 -0.055 244 1HG2 THR 37 1HG2 THR 37 -1.450 7.878 -2.369 245 2HG2 THR 37 2HG2 THR 37 0.014 8.513 -3.121 246 3HG2 THR 37 3HG2 THR 37 -0.723 9.365 -1.765 247 H THR 38 H THR 38 0.021 4.290 0.283 248 HA THR 38 HA THR 38 1.700 5.169 2.622 249 HB THR 38 HB THR 38 -0.545 4.136 3.187 250 HG1 THR 38 1HG THR 38 0.563 3.661 4.882 251 1HG2 THR 38 1HG2 THR 38 0.581 1.469 2.470 252 2HG2 THR 38 2HG2 THR 38 -0.127 2.441 1.186 253 3HG2 THR 38 3HG2 THR 38 -1.102 1.988 2.580 254 H TRP 39 H TRP 39 3.532 3.712 3.078 255 HA TRP 39 HA TRP 39 4.583 2.506 0.570 256 1HB TRP 39 1HB TRP 39 6.035 2.767 3.209 257 2HB TRP 39 2HB TRP 39 6.714 2.751 1.588 258 HD1 TRP 39 HD TRP 39 4.755 5.018 3.985 259 HE1 TRP 39 1HE TRP 39 5.131 7.470 3.287 260 HE3 TRP 39 3HE TRP 39 7.354 4.331 -0.372 261 HZ2 TRP 39 2HZ TRP 39 6.370 8.938 1.191 262 HZ3 TRP 39 3HZ TRP 39 8.134 6.274 -1.672 263 HH2 TRP 39 HH TRP 39 7.640 8.579 -0.910 264 H GLN 40 H GLN 40 5.092 0.304 0.414 265 HA GLN 40 HA GLN 40 4.831 -2.001 0.889 266 1HB GLN 40 1HB GLN 40 6.547 -0.731 2.620 267 2HB GLN 40 2HB GLN 40 5.449 -1.541 3.737 268 1HG GLN 40 2HG GLN 40 7.054 -3.201 3.343 269 2HG GLN 40 1HG GLN 40 5.805 -3.611 2.166 270 1HE2 GLN 40 1HE2 GLN 40 6.204 -2.966 -0.115 271 2HE2 GLN 40 2HE2 GLN 40 7.785 -2.669 -0.653 272 H ASP 41 H ASP 41 2.356 -1.353 0.720 273 HA ASP 41 HA ASP 41 0.167 -1.763 1.480 274 1HB ASP 41 2HB ASP 41 1.974 -3.535 3.067 275 2HB ASP 41 1HB ASP 41 0.301 -3.399 3.600 276 HA PRO 42 HA PRO 42 -0.503 1.214 4.660 277 1HB PRO 42 1HB PRO 42 -3.134 0.724 5.219 278 2HB PRO 42 2HB PRO 42 -2.600 1.540 3.738 279 1HG PRO 42 1HG PRO 42 -3.468 -1.273 4.152 280 2HG PRO 42 2HG PRO 42 -3.734 -0.204 2.771 281 1HD PRO 42 1HD PRO 42 -1.840 -2.202 2.863 282 2HD PRO 42 2HD PRO 42 -1.759 -0.786 1.795 283 H ARG 43 H ARG 43 -2.085 -1.924 5.377 284 HA ARG 43 HA ARG 43 -1.867 -1.640 8.247 285 1HB ARG 43 1HB ARG 43 -3.215 -3.215 6.441 286 2HB ARG 43 2HB ARG 43 -2.017 -4.346 7.072 287 1HG ARG 43 1HG ARG 43 -2.994 -4.413 9.126 288 2HG ARG 43 2HG ARG 43 -3.306 -2.677 9.134 289 1HD ARG 43 1HD ARG 43 -4.906 -4.424 7.280 290 2HD ARG 43 2HD ARG 43 -5.343 -4.352 8.999 291 HE ARG 43 HE ARG 43 -5.590 -2.164 7.069 292 1HH1 ARG 43 1HH2 ARG 43 -5.144 -3.025 10.413 293 2HH1 ARG 43 2HH2 ARG 43 -5.778 -1.527 10.998 294 1HH2 ARG 43 1HH1 ARG 43 -6.409 -0.227 7.853 295 2HH2 ARG 43 2HH1 ARG 43 -6.490 0.047 9.562 296 H LYS 44 H LYS 44 -0.811 -4.142 9.016 297 HA LYS 44 HA LYS 44 1.923 -4.387 7.944 298 1HB LYS 44 1HB LYS 44 1.978 -2.409 9.448 299 2HB LYS 44 2HB LYS 44 1.360 -3.409 10.763 300 1HG LYS 44 2HG LYS 44 3.338 -4.742 10.811 301 2HG LYS 44 1HG LYS 44 3.891 -4.105 9.263 302 1HD LYS 44 2HD LYS 44 3.420 -2.169 11.494 303 2HD LYS 44 1HD LYS 44 4.869 -3.174 11.558 304 1HE LYS 44 2HE LYS 44 5.666 -2.321 9.462 305 2HE LYS 44 1HE LYS 44 4.103 -1.565 9.100 306 1HZ LYS 44 1HZ LYS 44 5.528 0.113 9.998 307 2HZ LYS 44 2HZ LYS 44 5.976 -0.874 11.306 308 3HZ LYS 44 3HZ LYS 44 4.391 -0.272 11.197 309 1H ACE 45 1H ACE 45 8.229 13.307 4.664 310 2H ACE 45 2H ACE 45 7.633 13.755 6.262 311 3H ACE 45 3H ACE 45 6.534 13.742 4.882 312 HA PRO 46 HA PRO 46 8.259 11.295 3.144 313 1HB PRO 46 2HB PRO 46 8.610 8.585 3.053 314 2HB PRO 46 1HB PRO 46 9.914 9.713 3.475 315 1HG PRO 46 2HG PRO 46 8.227 8.025 5.245 316 2HG PRO 46 1HG PRO 46 9.945 8.430 5.372 317 1HD PRO 46 2HD PRO 46 7.985 9.617 6.862 318 2HD PRO 46 1HD PRO 46 9.533 10.392 6.462 319 H LEU 47 H LEU 47 6.266 11.562 2.170 320 HA LEU 47 HA LEU 47 4.529 9.300 1.717 321 1HB LEU 47 1HB LEU 47 4.027 9.718 4.085 322 2HB LEU 47 2HB LEU 47 3.670 11.407 3.725 323 HG LEU 47 HG LEU 47 2.053 10.108 1.927 324 1HD1 LEU 47 1HD1 LEU 47 0.872 8.391 3.419 325 2HD1 LEU 47 2HD1 LEU 47 2.317 8.429 4.429 326 3HD1 LEU 47 3HD1 LEU 47 2.429 7.900 2.750 327 1HD2 LEU 47 1HD2 LEU 47 0.480 10.381 4.223 328 2HD2 LEU 47 2HD2 LEU 47 0.775 11.624 3.007 329 3HD2 LEU 47 3HD2 LEU 47 1.788 11.543 4.449 330 HA PRO 48 HA PRO 48 3.897 12.514 -1.396 331 1HB PRO 48 2HB PRO 48 2.693 10.883 -3.240 332 2HB PRO 48 1HB PRO 48 4.452 10.966 -3.020 333 1HG PRO 48 2HG PRO 48 2.500 8.952 -2.004 334 2HG PRO 48 1HG PRO 48 4.127 8.713 -2.658 335 1HD PRO 48 1HD PRO 48 3.569 8.683 0.006 336 2HD PRO 48 2HD PRO 48 5.138 9.187 -0.652 337 HA PRO 49 HA PRO 49 -0.311 13.366 -0.284 338 1HB PRO 49 1HB PRO 49 -0.802 15.409 -2.038 339 2HB PRO 49 2HB PRO 49 0.184 15.605 -0.576 340 1HG PRO 49 2HG PRO 49 1.035 15.239 -3.409 341 2HG PRO 49 1HG PRO 49 1.725 16.272 -2.149 342 1HD PRO 49 1HD PRO 49 2.795 13.870 -2.900 343 2HD PRO 49 2HD PRO 49 2.995 14.576 -1.282 344 H TYR 50 H TYR 50 -2.323 14.189 -2.033 345 HA TYR 50 HA TYR 50 -2.407 12.539 -4.440 346 1HB TYR 50 2HB TYR 50 -2.624 11.009 -2.362 347 2HB TYR 50 1HB TYR 50 -4.221 11.732 -2.163 348 HD1 TYR 50 1HD TYR 50 -6.031 10.736 -3.241 349 HD2 TYR 50 2HD TYR 50 -2.081 10.197 -4.839 350 HE1 TYR 50 1HE TYR 50 -6.940 9.212 -4.974 351 HE2 TYR 50 2HE TYR 50 -2.990 8.674 -6.573 352 HH TYR 50 HH TYR 50 -5.606 7.122 -6.463 Start of MODEL 10 1 H PHE 5 H PHE 5 3.747 -13.345 12.428 2 HA PHE 5 HA PHE 5 2.415 -12.013 10.128 3 1HB PHE 5 2HB PHE 5 5.160 -11.925 11.403 4 2HB PHE 5 1HB PHE 5 4.782 -11.058 9.914 5 HD1 PHE 5 1HD PHE 5 4.008 -11.348 13.522 6 HD2 PHE 5 2HD PHE 5 3.367 -9.102 9.917 7 HE1 PHE 5 1HE PHE 5 2.990 -9.515 14.846 8 HE2 PHE 5 2HE PHE 5 2.349 -7.268 11.241 9 HZ PHE 5 HZ PHE 5 2.161 -7.475 13.706 10 H GLU 6 H GLU 6 2.042 -13.703 8.628 11 HA GLU 6 HA GLU 6 4.508 -14.935 7.472 12 1HB GLU 6 2HB GLU 6 1.988 -16.249 8.492 13 2HB GLU 6 1HB GLU 6 3.002 -17.043 7.287 14 1HG GLU 6 2HG GLU 6 4.783 -17.302 8.758 15 2HG GLU 6 1HG GLU 6 4.300 -15.922 9.746 16 H ILE 7 H ILE 7 4.469 -14.000 5.440 17 HA ILE 7 HA ILE 7 1.959 -14.319 3.840 18 HB ILE 7 HB ILE 7 2.403 -12.016 2.962 19 1HG1 ILE 7 2HG1 ILE 7 4.503 -11.999 5.153 20 2HG1 ILE 7 1HG1 ILE 7 4.829 -11.977 3.421 21 1HG2 ILE 7 1HG2 ILE 7 2.326 -11.456 5.836 22 2HG2 ILE 7 2HG2 ILE 7 1.243 -12.766 5.367 23 3HG2 ILE 7 3HG2 ILE 7 1.091 -11.183 4.606 24 1HD1 ILE 7 1HD1 ILE 7 4.371 -9.751 5.103 25 2HD1 ILE 7 2HD1 ILE 7 2.937 -9.901 4.088 26 3HD1 ILE 7 3HD1 ILE 7 4.530 -9.747 3.346 27 HA PRO 8 HA PRO 8 4.914 -15.696 0.846 28 1HB PRO 8 1HB PRO 8 3.290 -15.758 -1.345 29 2HB PRO 8 2HB PRO 8 3.171 -16.930 -0.023 30 1HG PRO 8 2HG PRO 8 1.397 -14.693 -0.717 31 2HG PRO 8 1HG PRO 8 1.050 -16.165 0.195 32 1HD PRO 8 1HD PRO 8 1.536 -13.554 1.222 33 2HD PRO 8 2HD PRO 8 1.289 -15.054 2.141 34 H ASP 9 H ASP 9 4.822 -12.727 1.303 35 HA ASP 9 HA ASP 9 5.445 -10.721 0.230 36 1HB ASP 9 2HB ASP 9 7.386 -12.278 0.086 37 2HB ASP 9 1HB ASP 9 6.821 -12.788 -1.503 38 H ASP 10 H ASP 10 2.899 -11.278 -0.600 39 HA ASP 10 HA ASP 10 2.787 -10.091 -3.240 40 1HB ASP 10 1HB ASP 10 3.435 -12.667 -3.388 41 2HB ASP 10 2HB ASP 10 1.697 -12.883 -3.178 42 H VAL 11 H VAL 11 1.538 -9.064 -1.152 43 HA VAL 11 HA VAL 11 -1.150 -10.214 -0.781 44 HB VAL 11 HB VAL 11 0.259 -7.736 0.253 45 1HG1 VAL 11 1HG2 VAL 11 -1.813 -7.078 0.875 46 2HG1 VAL 11 2HG2 VAL 11 -1.787 -8.430 2.007 47 3HG1 VAL 11 3HG2 VAL 11 -2.519 -8.627 0.415 48 1HG2 VAL 11 1HG1 VAL 11 1.368 -9.548 1.225 49 2HG2 VAL 11 2HG1 VAL 11 -0.077 -10.560 1.223 50 3HG2 VAL 11 3HG1 VAL 11 0.081 -9.253 2.395 51 HA PRO 12 HA PRO 12 -2.625 -7.627 -4.139 52 1HB PRO 12 1HB PRO 12 -5.244 -8.388 -4.016 53 2HB PRO 12 2HB PRO 12 -3.983 -9.388 -4.758 54 1HG PRO 12 2HG PRO 12 -5.267 -9.622 -2.087 55 2HG PRO 12 1HG PRO 12 -4.739 -10.892 -3.198 56 1HD PRO 12 2HD PRO 12 -3.347 -10.093 -0.964 57 2HD PRO 12 1HD PRO 12 -2.614 -10.888 -2.371 58 H LEU 13 H LEU 13 -3.179 -7.281 -0.844 59 HA LEU 13 HA LEU 13 -4.104 -5.556 0.462 60 1HB LEU 13 2HB LEU 13 -3.635 -4.327 -2.253 61 2HB LEU 13 1HB LEU 13 -4.362 -3.374 -0.963 62 HG LEU 13 HG LEU 13 -2.359 -4.264 0.470 63 1HD1 LEU 13 1HD1 LEU 13 -1.671 -5.084 -2.300 64 2HD1 LEU 13 2HD1 LEU 13 -1.157 -5.774 -0.761 65 3HD1 LEU 13 3HD1 LEU 13 -0.376 -4.318 -1.380 66 1HD2 LEU 13 1HD2 LEU 13 -0.914 -2.393 -0.459 67 2HD2 LEU 13 2HD2 LEU 13 -2.562 -1.923 -0.048 68 3HD2 LEU 13 3HD2 LEU 13 -2.118 -2.197 -1.733 69 HA PRO 14 HA PRO 14 -8.448 -5.707 -0.106 70 1HB PRO 14 2HB PRO 14 -9.318 -3.425 1.121 71 2HB PRO 14 1HB PRO 14 -8.698 -4.831 2.006 72 1HG PRO 14 1HG PRO 14 -7.383 -2.248 1.384 73 2HG PRO 14 2HG PRO 14 -7.214 -3.289 2.799 74 1HD PRO 14 2HD PRO 14 -5.401 -3.131 0.709 75 2HD PRO 14 1HD PRO 14 -5.524 -4.480 1.855 76 H ALA 15 H ALA 15 -10.410 -4.267 -0.889 77 HA ALA 15 HA ALA 15 -9.837 -3.354 -3.550 78 1HB ALA 15 1HB ALA 15 -12.261 -2.591 -3.360 79 2HB ALA 15 2HB ALA 15 -12.202 -3.108 -1.675 80 3HB ALA 15 3HB ALA 15 -11.975 -4.287 -2.966 81 H GLY 16 H GLY 16 -10.227 -1.141 -4.370 82 1HA GLY 16 1HA GLY 16 -10.081 1.209 -4.275 83 2HA GLY 16 2HA GLY 16 -10.322 1.106 -2.531 84 H TRP 17 H TRP 17 -7.794 -0.827 -3.903 85 HA TRP 17 HA TRP 17 -5.764 1.150 -2.908 86 1HB TRP 17 1HB TRP 17 -6.249 -1.757 -2.430 87 2HB TRP 17 2HB TRP 17 -4.575 -1.202 -2.466 88 HD1 TRP 17 HD TRP 17 -7.769 -0.976 -0.450 89 HE1 TRP 17 1HE TRP 17 -7.267 0.221 1.787 90 HE3 TRP 17 3HE TRP 17 -3.015 0.585 -1.361 91 HZ2 TRP 17 2HZ TRP 17 -5.094 1.648 3.022 92 HZ3 TRP 17 3HZ TRP 17 -1.750 1.853 0.344 93 HH2 TRP 17 HH TRP 17 -2.768 2.384 2.522 94 H GLU 18 H GLU 18 -3.900 1.379 -4.195 95 HA GLU 18 HA GLU 18 -3.684 -0.404 -6.597 96 1HB GLU 18 1HB GLU 18 -4.438 2.370 -6.449 97 2HB GLU 18 2HB GLU 18 -2.906 2.233 -7.303 98 1HG GLU 18 2HG GLU 18 -4.549 1.974 -8.991 99 2HG GLU 18 1HG GLU 18 -4.009 0.332 -8.636 100 H MET 19 H MET 19 -1.753 -1.432 -5.691 101 HA MET 19 HA MET 19 0.439 0.025 -4.580 102 1HB MET 19 1HB MET 19 1.721 -2.017 -5.225 103 2HB MET 19 2HB MET 19 0.266 -2.385 -4.318 104 1HG MET 19 1HG MET 19 -0.683 -2.421 -6.892 105 2HG MET 19 2HG MET 19 0.966 -2.982 -7.135 106 1HE MET 19 1HE MET 19 -2.235 -3.244 -5.193 107 2HE MET 19 2HE MET 19 -1.203 -3.543 -3.798 108 3HE MET 19 3HE MET 19 -2.230 -4.833 -4.416 109 H ALA 20 H ALA 20 1.639 1.487 -5.621 110 HA ALA 20 HA ALA 20 2.272 1.077 -8.509 111 1HB ALA 20 1HB ALA 20 1.893 3.774 -8.350 112 2HB ALA 20 2HB ALA 20 0.725 3.220 -7.150 113 3HB ALA 20 3HB ALA 20 0.618 2.646 -8.813 114 H LYS 21 H LYS 21 3.760 3.465 -8.814 115 HA LYS 21 HA LYS 21 5.835 3.128 -6.691 116 1HB LYS 21 2HB LYS 21 7.490 3.444 -8.524 117 2HB LYS 21 1HB LYS 21 6.446 2.054 -8.821 118 1HG LYS 21 1HG LYS 21 5.053 3.371 -10.327 119 2HG LYS 21 2HG LYS 21 5.974 4.828 -9.957 120 1HD LYS 21 1HD LYS 21 7.009 4.163 -11.929 121 2HD LYS 21 2HD LYS 21 8.021 3.339 -10.743 122 1HE LYS 21 1HE LYS 21 7.464 1.346 -11.665 123 2HE LYS 21 2HE LYS 21 5.752 1.666 -11.326 124 1HZ LYS 21 1HZ LYS 21 6.468 1.456 -13.768 125 2HZ LYS 21 2HZ LYS 21 7.153 2.998 -13.567 126 3HZ LYS 21 3HZ LYS 21 5.484 2.772 -13.345 127 H THR 22 H THR 22 6.661 4.960 -5.805 128 HA THR 22 HA THR 22 5.879 7.578 -7.055 129 HB THR 22 HB THR 22 4.425 6.961 -5.159 130 HG1 THR 22 1HG THR 22 5.165 9.155 -5.444 131 1HG2 THR 22 1HG2 THR 22 7.032 6.819 -3.615 132 2HG2 THR 22 2HG2 THR 22 6.018 5.442 -4.034 133 3HG2 THR 22 3HG2 THR 22 5.423 6.664 -2.910 134 H SER 23 H SER 23 7.119 9.192 -5.170 135 HA SER 23 HA SER 23 9.233 10.208 -4.845 136 1HB SER 23 2HB SER 23 9.115 8.619 -3.021 137 2HB SER 23 1HB SER 23 9.645 7.307 -4.071 138 HG SER 23 HG SER 23 11.630 7.935 -3.847 139 H SER 24 H SER 24 10.847 7.173 -5.608 140 HA SER 24 HA SER 24 11.472 8.020 -8.362 141 1HB SER 24 1HB SER 24 13.307 8.182 -5.999 142 2HB SER 24 2HB SER 24 13.991 7.778 -7.572 143 HG SER 24 HG SER 24 13.505 9.713 -8.315 144 H GLY 25 H GLY 25 12.201 5.800 -5.704 145 1HA GLY 25 2HA GLY 25 11.966 3.527 -7.585 146 2HA GLY 25 1HA GLY 25 13.483 3.678 -6.699 147 H GLN 26 H GLN 26 9.971 3.828 -5.979 148 HA GLN 26 HA GLN 26 10.306 1.750 -3.905 149 1HB GLN 26 1HB GLN 26 10.917 4.141 -3.057 150 2HB GLN 26 2HB GLN 26 9.180 4.437 -3.118 151 1HG GLN 26 1HG GLN 26 8.758 3.067 -1.338 152 2HG GLN 26 2HG GLN 26 9.997 1.904 -1.813 153 1HE2 GLN 26 1HE2 GLN 26 12.276 2.447 -1.234 154 2HE2 GLN 26 2HE2 GLN 26 12.591 3.517 0.047 155 H ARG 27 H ARG 27 8.427 0.541 -3.842 156 HA ARG 27 HA ARG 27 6.143 1.387 -5.476 157 1HB ARG 27 1HB ARG 27 7.180 -1.050 -4.235 158 2HB ARG 27 2HB ARG 27 5.435 -0.901 -4.045 159 1HG ARG 27 2HG ARG 27 5.577 -1.918 -6.139 160 2HG ARG 27 1HG ARG 27 5.495 -0.208 -6.574 161 1HD ARG 27 2HD ARG 27 7.820 -0.101 -7.039 162 2HD ARG 27 1HD ARG 27 8.155 -1.596 -6.144 163 HE ARG 27 HE ARG 27 6.356 -2.401 -8.084 164 1HH1 ARG 27 1HH2 ARG 27 9.370 -0.658 -8.135 165 2HH1 ARG 27 2HH2 ARG 27 9.799 -1.228 -9.711 166 1HH2 ARG 27 1HH1 ARG 27 6.936 -3.127 -10.127 167 2HH2 ARG 27 2HH1 ARG 27 8.432 -2.615 -10.832 168 H TYR 28 H TYR 28 4.504 2.575 -4.692 169 HA TYR 28 HA TYR 28 4.017 2.508 -1.738 170 1HB TYR 28 1HB TYR 28 3.156 4.740 -1.969 171 2HB TYR 28 2HB TYR 28 4.627 4.701 -2.931 172 HD1 TYR 28 1HD TYR 28 4.459 4.409 -5.429 173 HD2 TYR 28 2HD TYR 28 1.021 5.159 -2.969 174 HE1 TYR 28 1HE TYR 28 3.160 5.070 -7.435 175 HE2 TYR 28 2HE TYR 28 -0.264 5.815 -4.982 176 HH TYR 28 HH TYR 28 0.788 6.796 -7.590 177 H PHE 29 H PHE 29 1.509 3.142 -1.466 178 HA PHE 29 HA PHE 29 0.003 1.326 -3.279 179 1HB PHE 29 2HB PHE 29 0.052 1.495 -0.248 180 2HB PHE 29 1HB PHE 29 -1.105 0.521 -1.166 181 HD1 PHE 29 1HD PHE 29 -0.444 -1.426 -2.365 182 HD2 PHE 29 2HD PHE 29 2.533 0.984 -0.427 183 HE1 PHE 29 1HE PHE 29 1.250 -3.172 -2.826 184 HE2 PHE 29 2HE PHE 29 4.229 -0.770 -0.881 185 HZ PHE 29 HZ PHE 29 3.589 -2.844 -2.081 186 H LEU 30 H LEU 30 -0.788 3.033 -4.411 187 HA LEU 30 HA LEU 30 -1.866 5.433 -3.459 188 1HB LEU 30 1HB LEU 30 -1.339 4.359 -5.828 189 2HB LEU 30 2HB LEU 30 -3.034 3.907 -5.781 190 HG LEU 30 HG LEU 30 -3.722 6.014 -6.206 191 1HD1 LEU 30 1HD2 LEU 30 -2.941 6.915 -4.000 192 2HD1 LEU 30 2HD2 LEU 30 -2.870 8.078 -5.319 193 3HD1 LEU 30 3HD2 LEU 30 -1.400 7.285 -4.771 194 1HD2 LEU 30 1HD1 LEU 30 -2.547 6.759 -7.957 195 2HD2 LEU 30 2HD1 LEU 30 -1.466 5.414 -7.590 196 3HD2 LEU 30 3HD1 LEU 30 -1.106 7.028 -6.977 197 H ASN 31 H ASN 31 -3.195 5.264 -1.682 198 HA ASN 31 HA ASN 31 -5.311 3.297 -1.399 199 1HB ASN 31 1HB ASN 31 -4.151 4.183 0.518 200 2HB ASN 31 2HB ASN 31 -4.467 5.843 0.019 201 1HD2 ASN 31 1HD2 ASN 31 -5.391 3.713 2.303 202 2HD2 ASN 31 2HD2 ASN 31 -7.010 4.164 2.512 203 H HIS 32 H HIS 32 -6.969 3.486 -2.926 204 HA HIS 32 HA HIS 32 -7.972 6.108 -3.779 205 1HB HIS 32 1HB HIS 32 -7.914 3.469 -4.736 206 2HB HIS 32 2HB HIS 32 -9.617 3.793 -4.411 207 HD1 HIS 32 1HD HIS 32 -10.440 6.254 -5.422 208 HD2 HIS 32 2HD HIS 32 -7.095 4.481 -7.170 209 HE1 HIS 32 1HE HIS 32 -10.133 7.369 -7.676 210 H ILE 33 H ILE 33 -8.854 3.584 -1.524 211 HA ILE 33 HA ILE 33 -11.548 4.137 -0.980 212 HB ILE 33 HB ILE 33 -10.955 3.285 1.309 213 1HG1 ILE 33 1HG1 ILE 33 -8.123 3.429 0.227 214 2HG1 ILE 33 2HG1 ILE 33 -8.775 4.381 1.560 215 1HG2 ILE 33 1HG2 ILE 33 -10.472 1.111 0.547 216 2HG2 ILE 33 2HG2 ILE 33 -9.460 1.703 -0.770 217 3HG2 ILE 33 3HG2 ILE 33 -11.213 1.879 -0.858 218 1HD1 ILE 33 1HD1 ILE 33 -9.011 2.481 2.955 219 2HD1 ILE 33 2HD1 ILE 33 -7.437 2.275 2.186 220 3HD1 ILE 33 3HD1 ILE 33 -8.830 1.364 1.603 221 H ASP 34 H ASP 34 -8.671 5.790 0.284 222 HA ASP 34 HA ASP 34 -10.456 7.997 1.258 223 1HB ASP 34 1HB ASP 34 -8.507 6.306 2.584 224 2HB ASP 34 2HB ASP 34 -8.042 8.002 2.716 225 H GLN 35 H GLN 35 -8.608 7.415 -1.252 226 HA GLN 35 HA GLN 35 -7.217 8.709 -2.652 227 1HB GLN 35 1HB GLN 35 -8.785 10.622 -0.953 228 2HB GLN 35 2HB GLN 35 -7.563 11.259 -2.052 229 1HG GLN 35 1HG GLN 35 -9.160 9.243 -3.383 230 2HG GLN 35 2HG GLN 35 -10.198 10.499 -2.704 231 1HE2 GLN 35 1HE2 GLN 35 -10.621 11.948 -4.388 232 2HE2 GLN 35 2HE2 GLN 35 -9.446 12.589 -5.432 233 H THR 36 H THR 36 -5.340 7.672 -1.442 234 HA THR 36 HA THR 36 -3.534 9.774 -0.446 235 HB THR 36 HB THR 36 -3.895 7.409 1.358 236 HG1 THR 36 1HG THR 36 -5.518 9.722 1.506 237 1HG2 THR 36 1HG2 THR 36 -2.896 10.213 1.490 238 2HG2 THR 36 2HG2 THR 36 -2.216 8.743 2.187 239 3HG2 THR 36 3HG2 THR 36 -3.593 9.531 2.959 240 H THR 37 H THR 37 -1.424 8.364 0.419 241 HA THR 37 HA THR 37 -1.015 6.078 -1.470 242 HB THR 37 HB THR 37 1.163 7.083 -2.103 243 HG1 THR 37 1HG THR 37 1.425 8.288 -0.167 244 1HG2 THR 37 1HG2 THR 37 -1.389 7.939 -2.892 245 2HG2 THR 37 2HG2 THR 37 0.119 8.156 -3.779 246 3HG2 THR 37 3HG2 THR 37 -0.454 9.419 -2.687 247 H THR 38 H THR 38 -0.844 4.526 0.169 248 HA THR 38 HA THR 38 0.886 5.051 2.521 249 HB THR 38 HB THR 38 -1.249 3.191 1.639 250 HG1 THR 38 1HG THR 38 -1.973 4.303 3.242 251 1HG2 THR 38 1HG2 THR 38 0.194 1.376 1.986 252 2HG2 THR 38 2HG2 THR 38 -0.526 1.588 3.582 253 3HG2 THR 38 3HG2 THR 38 1.092 2.207 3.256 254 H TRP 39 H TRP 39 3.027 4.352 2.570 255 HA TRP 39 HA TRP 39 4.195 3.118 0.200 256 1HB TRP 39 2HB TRP 39 5.343 3.500 2.988 257 2HB TRP 39 1HB TRP 39 6.260 3.269 1.504 258 HD1 TRP 39 HD TRP 39 4.082 5.851 3.309 259 HE1 TRP 39 1HE TRP 39 4.588 8.181 2.330 260 HE3 TRP 39 3HE TRP 39 7.124 4.551 -0.598 261 HZ2 TRP 39 2HZ TRP 39 6.082 9.336 0.203 262 HZ3 TRP 39 3HZ TRP 39 8.078 6.291 -2.066 263 HH2 TRP 39 HH TRP 39 7.561 8.681 -1.678 264 H GLN 40 H GLN 40 3.647 2.015 3.564 265 HA GLN 40 HA GLN 40 3.035 -0.691 2.761 266 1HB GLN 40 2HB GLN 40 5.768 0.077 2.802 267 2HB GLN 40 1HB GLN 40 5.516 -0.956 4.208 268 1HG GLN 40 2HG GLN 40 4.109 -2.311 2.289 269 2HG GLN 40 1HG GLN 40 5.427 -1.631 1.335 270 1HE2 GLN 40 1HE2 GLN 40 7.438 -1.652 3.438 271 2HE2 GLN 40 2HE2 GLN 40 7.816 -3.275 3.765 272 H ASP 41 H ASP 41 1.900 -1.571 4.453 273 HA ASP 41 HA ASP 41 2.644 -1.364 7.219 274 1HB ASP 41 1HB ASP 41 1.177 0.851 6.012 275 2HB ASP 41 2HB ASP 41 0.291 0.150 7.368 276 HA PRO 42 HA PRO 42 -1.744 -3.212 6.983 277 1HB PRO 42 1HB PRO 42 -3.167 -2.975 4.659 278 2HB PRO 42 2HB PRO 42 -3.234 -1.769 5.958 279 1HG PRO 42 1HG PRO 42 -1.713 -1.723 3.396 280 2HG PRO 42 2HG PRO 42 -2.553 -0.410 4.231 281 1HD PRO 42 2HD PRO 42 0.155 -0.770 4.302 282 2HD PRO 42 1HD PRO 42 -0.766 0.032 5.591 283 H ARG 43 H ARG 43 -0.702 -5.238 6.915 284 HA ARG 43 HA ARG 43 0.028 -7.290 5.995 285 1HB ARG 43 2HB ARG 43 -2.331 -6.307 4.624 286 2HB ARG 43 1HB ARG 43 -1.341 -7.272 3.527 287 1HG ARG 43 1HG ARG 43 -1.890 -9.188 4.590 288 2HG ARG 43 2HG ARG 43 -1.509 -8.493 6.166 289 1HD ARG 43 2HD ARG 43 -3.700 -7.646 6.453 290 2HD ARG 43 1HD ARG 43 -4.064 -7.758 4.720 291 HE ARG 43 HE ARG 43 -4.207 -9.951 6.645 292 1HH1 ARG 43 1HH2 ARG 43 -3.626 -9.082 3.324 293 2HH1 ARG 43 2HH2 ARG 43 -4.075 -10.641 2.724 294 1HH2 ARG 43 1HH1 ARG 43 -4.784 -11.965 5.841 295 2HH2 ARG 43 2HH1 ARG 43 -4.726 -12.262 4.135 296 H LYS 44 H LYS 44 2.231 -6.732 5.563 297 HA LYS 44 HA LYS 44 3.260 -5.141 3.490 298 1HB LYS 44 2HB LYS 44 4.279 -7.720 4.726 299 2HB LYS 44 1HB LYS 44 5.273 -6.618 3.771 300 1HG LYS 44 1HG LYS 44 4.725 -4.790 5.382 301 2HG LYS 44 2HG LYS 44 3.840 -5.959 6.363 302 1HD LYS 44 1HD LYS 44 6.271 -7.218 5.959 303 2HD LYS 44 2HD LYS 44 6.734 -5.524 6.133 304 1HE LYS 44 2HE LYS 44 5.718 -5.367 8.294 305 2HE LYS 44 1HE LYS 44 4.847 -6.897 8.073 306 1HZ LYS 44 1HZ LYS 44 6.819 -8.117 8.162 307 2HZ LYS 44 2HZ LYS 44 7.033 -6.955 9.384 308 3HZ LYS 44 3HZ LYS 44 7.795 -6.760 7.877 309 1H ACE 45 1H ACE 45 8.548 14.293 4.533 310 2H ACE 45 2H ACE 45 7.154 15.191 3.935 311 3H ACE 45 3H ACE 45 8.319 14.514 2.798 312 HA PRO 46 HA PRO 46 7.674 13.375 1.234 313 1HB PRO 46 2HB PRO 46 8.758 11.134 0.101 314 2HB PRO 46 1HB PRO 46 9.711 12.292 1.050 315 1HG PRO 46 2HG PRO 46 8.592 9.655 1.851 316 2HG PRO 46 1HG PRO 46 10.145 10.397 2.267 317 1HD PRO 46 2HD PRO 46 8.009 10.340 3.955 318 2HD PRO 46 1HD PRO 46 9.258 11.601 3.995 319 H LEU 47 H LEU 47 5.315 11.733 2.449 320 HA LEU 47 HA LEU 47 4.273 9.844 0.665 321 1HB LEU 47 2HB LEU 47 3.280 10.433 2.812 322 2HB LEU 47 1HB LEU 47 2.914 12.058 2.229 323 HG LEU 47 HG LEU 47 1.784 10.340 0.320 324 1HD1 LEU 47 1HD2 LEU 47 2.065 8.478 1.928 325 2HD1 LEU 47 2HD2 LEU 47 0.360 8.852 1.671 326 3HD1 LEU 47 3HD2 LEU 47 1.173 9.397 3.140 327 1HD2 LEU 47 1HD1 LEU 47 1.051 12.549 1.668 328 2HD2 LEU 47 2HD1 LEU 47 0.090 11.362 2.549 329 3HD2 LEU 47 3HD1 LEU 47 -0.113 11.544 0.807 330 HA PRO 48 HA PRO 48 3.854 12.377 -3.001 331 1HB PRO 48 2HB PRO 48 2.512 10.538 -4.531 332 2HB PRO 48 1HB PRO 48 4.263 10.474 -4.249 333 1HG PRO 48 1HG PRO 48 2.064 8.962 -2.911 334 2HG PRO 48 2HG PRO 48 3.646 8.389 -3.457 335 1HD PRO 48 1HD PRO 48 3.114 8.965 -0.864 336 2HD PRO 48 2HD PRO 48 4.722 9.191 -1.583 337 HA PRO 49 HA PRO 49 -0.270 13.854 -2.229 338 1HB PRO 49 2HB PRO 49 -0.425 15.677 -4.264 339 2HB PRO 49 1HB PRO 49 0.503 15.961 -2.780 340 1HG PRO 49 2HG PRO 49 1.444 15.123 -5.479 341 2HG PRO 49 1HG PRO 49 2.191 16.228 -4.318 342 1HD PRO 49 2HD PRO 49 2.987 13.636 -4.695 343 2HD PRO 49 1HD PRO 49 3.212 14.529 -3.175 344 H TYR 50 H TYR 50 -2.324 13.297 -3.013 345 HA TYR 50 HA TYR 50 -2.419 11.505 -5.353 346 1HB TYR 50 2HB TYR 50 -3.570 11.371 -2.980 347 2HB TYR 50 1HB TYR 50 -4.782 12.409 -3.729 348 HD1 TYR 50 1HD TYR 50 -5.159 11.560 -6.382 349 HD2 TYR 50 2HD TYR 50 -4.207 9.132 -2.969 350 HE1 TYR 50 1HE TYR 50 -6.158 9.588 -7.506 351 HE2 TYR 50 2HE TYR 50 -5.205 7.161 -4.093 352 HH TYR 50 HH TYR 50 -7.077 7.444 -6.980 Start of MODEL 11 1 H PHE 5 H PHE 5 3.497 -15.129 16.209 2 HA PHE 5 HA PHE 5 4.322 -13.769 13.828 3 1HB PHE 5 2HB PHE 5 1.554 -14.434 14.883 4 2HB PHE 5 1HB PHE 5 1.964 -14.118 13.197 5 HD1 PHE 5 1HD PHE 5 4.048 -15.575 12.312 6 HD2 PHE 5 2HD PHE 5 1.450 -16.660 15.557 7 HE1 PHE 5 1HE PHE 5 4.673 -17.957 12.017 8 HE2 PHE 5 2HE PHE 5 2.076 -19.040 15.262 9 HZ PHE 5 HZ PHE 5 3.686 -19.690 13.492 10 H GLU 6 H GLU 6 2.642 -11.956 12.972 11 HA GLU 6 HA GLU 6 2.622 -9.800 15.058 12 1HB GLU 6 2HB GLU 6 3.313 -9.978 12.161 13 2HB GLU 6 1HB GLU 6 2.559 -8.480 12.708 14 1HG GLU 6 2HG GLU 6 4.422 -7.832 13.821 15 2HG GLU 6 1HG GLU 6 4.652 -9.431 14.527 16 H ILE 7 H ILE 7 0.926 -10.730 12.032 17 HA ILE 7 HA ILE 7 -1.602 -9.667 13.254 18 HB ILE 7 HB ILE 7 -0.744 -9.910 10.350 19 1HG1 ILE 7 1HG1 ILE 7 -0.980 -7.449 12.111 20 2HG1 ILE 7 2HG1 ILE 7 0.544 -8.232 11.697 21 1HG2 ILE 7 1HG2 ILE 7 -3.042 -8.302 11.469 22 2HG2 ILE 7 2HG2 ILE 7 -3.248 -9.982 10.973 23 3HG2 ILE 7 3HG2 ILE 7 -2.747 -8.769 9.795 24 1HD1 ILE 7 1HD1 ILE 7 0.292 -7.722 9.381 25 2HD1 ILE 7 2HD1 ILE 7 -0.144 -6.241 10.233 26 3HD1 ILE 7 3HD1 ILE 7 -1.406 -7.289 9.585 27 HA PRO 8 HA PRO 8 -3.084 -13.816 12.918 28 1HB PRO 8 1HB PRO 8 -5.780 -13.320 13.003 29 2HB PRO 8 2HB PRO 8 -4.730 -13.257 14.430 30 1HG PRO 8 2HG PRO 8 -5.801 -11.034 12.759 31 2HG PRO 8 1HG PRO 8 -5.569 -11.118 14.509 32 1HD PRO 8 2HD PRO 8 -3.875 -9.807 12.811 33 2HD PRO 8 1HD PRO 8 -3.375 -10.487 14.373 34 H ASP 9 H ASP 9 -5.802 -12.250 11.280 35 HA ASP 9 HA ASP 9 -5.890 -13.994 9.080 36 1HB ASP 9 2HB ASP 9 -6.986 -11.425 9.923 37 2HB ASP 9 1HB ASP 9 -6.800 -11.511 8.171 38 H ASP 10 H ASP 10 -4.004 -11.020 9.507 39 HA ASP 10 HA ASP 10 -2.295 -10.075 8.175 40 1HB ASP 10 1HB ASP 10 -1.286 -12.215 8.783 41 2HB ASP 10 2HB ASP 10 -2.143 -13.024 7.470 42 H VAL 11 H VAL 11 -4.523 -9.357 6.975 43 HA VAL 11 HA VAL 11 -4.690 -10.461 4.231 44 HB VAL 11 HB VAL 11 -6.220 -8.252 5.645 45 1HG1 VAL 11 1HG2 VAL 11 -6.885 -9.893 3.180 46 2HG1 VAL 11 2HG2 VAL 11 -6.358 -8.209 3.165 47 3HG1 VAL 11 3HG2 VAL 11 -7.903 -8.645 3.899 48 1HG2 VAL 11 1HG1 VAL 11 -7.921 -10.365 5.504 49 2HG2 VAL 11 2HG1 VAL 11 -6.909 -10.030 6.909 50 3HG2 VAL 11 3HG1 VAL 11 -6.387 -11.213 5.711 51 HA PRO 12 HA PRO 12 -2.084 -7.257 2.628 52 1HB PRO 12 2HB PRO 12 -2.836 -7.381 -0.003 53 2HB PRO 12 1HB PRO 12 -1.802 -8.599 0.762 54 1HG PRO 12 1HG PRO 12 -4.720 -8.673 0.173 55 2HG PRO 12 2HG PRO 12 -3.506 -9.949 0.010 56 1HD PRO 12 1HD PRO 12 -5.255 -9.792 2.097 57 2HD PRO 12 2HD PRO 12 -3.648 -10.535 2.227 58 H LEU 13 H LEU 13 -2.835 -5.557 0.472 59 HA LEU 13 HA LEU 13 -4.383 -3.552 1.802 60 1HB LEU 13 2HB LEU 13 -3.771 -3.947 -1.147 61 2HB LEU 13 1HB LEU 13 -4.200 -2.420 -0.375 62 HG LEU 13 HG LEU 13 -2.083 -3.380 1.167 63 1HD1 LEU 13 1HD2 LEU 13 -0.873 -3.440 -1.503 64 2HD1 LEU 13 2HD2 LEU 13 -1.958 -4.798 -1.211 65 3HD1 LEU 13 3HD2 LEU 13 -0.600 -4.506 -0.125 66 1HD2 LEU 13 1HD1 LEU 13 -2.111 -1.412 -1.142 67 2HD2 LEU 13 2HD1 LEU 13 -0.819 -1.532 0.054 68 3HD2 LEU 13 3HD1 LEU 13 -2.440 -1.046 0.551 69 HA PRO 14 HA PRO 14 -8.431 -5.125 0.878 70 1HB PRO 14 2HB PRO 14 -9.878 -2.873 1.446 71 2HB PRO 14 1HB PRO 14 -9.191 -3.927 2.697 72 1HG PRO 14 2HG PRO 14 -8.208 -1.319 1.657 73 2HG PRO 14 1HG PRO 14 -8.185 -1.955 3.307 74 1HD PRO 14 2HD PRO 14 -6.006 -1.923 1.639 75 2HD PRO 14 1HD PRO 14 -6.218 -3.070 2.976 76 H ALA 15 H ALA 15 -10.523 -3.626 -0.223 77 HA ALA 15 HA ALA 15 -9.754 -3.504 -3.021 78 1HB ALA 15 1HB ALA 15 -12.039 -3.924 -1.556 79 2HB ALA 15 2HB ALA 15 -12.017 -3.606 -3.289 80 3HB ALA 15 3HB ALA 15 -12.301 -2.286 -2.155 81 H GLY 16 H GLY 16 -10.471 -1.474 -4.326 82 1HA GLY 16 1HA GLY 16 -10.166 0.798 -4.814 83 2HA GLY 16 2HA GLY 16 -10.494 1.115 -3.112 84 H TRP 17 H TRP 17 -7.910 -1.082 -3.643 85 HA TRP 17 HA TRP 17 -5.959 1.089 -2.984 86 1HB TRP 17 1HB TRP 17 -6.441 -1.724 -2.185 87 2HB TRP 17 2HB TRP 17 -4.748 -1.257 -2.349 88 HD1 TRP 17 HD TRP 17 -7.800 -0.739 -0.204 89 HE1 TRP 17 1HE TRP 17 -7.172 0.726 1.829 90 HE3 TRP 17 3HE TRP 17 -3.128 0.719 -1.604 91 HZ2 TRP 17 2HZ TRP 17 -4.955 2.314 2.733 92 HZ3 TRP 17 3HZ TRP 17 -1.787 2.204 -0.158 93 HH2 TRP 17 HH TRP 17 -2.678 3.002 2.003 94 H GLU 18 H GLU 18 -4.015 1.221 -4.198 95 HA GLU 18 HA GLU 18 -3.743 -0.711 -6.476 96 1HB GLU 18 1HB GLU 18 -4.337 2.139 -6.475 97 2HB GLU 18 2HB GLU 18 -2.874 1.787 -7.388 98 1HG GLU 18 1HG GLU 18 -4.381 1.364 -9.060 99 2HG GLU 18 2HG GLU 18 -4.439 -0.219 -8.285 100 H MET 19 H MET 19 -1.876 -1.734 -5.497 101 HA MET 19 HA MET 19 0.336 -0.244 -4.409 102 1HB MET 19 1HB MET 19 1.526 -2.409 -4.734 103 2HB MET 19 2HB MET 19 -0.007 -2.621 -3.917 104 1HG MET 19 1HG MET 19 -0.807 -2.904 -6.499 105 2HG MET 19 2HG MET 19 0.852 -3.473 -6.637 106 1HE MET 19 1HE MET 19 -2.705 -4.730 -4.432 107 2HE MET 19 2HE MET 19 -1.833 -3.211 -4.240 108 3HE MET 19 3HE MET 19 -1.534 -4.537 -3.120 109 H ALA 20 H ALA 20 1.782 0.936 -5.549 110 HA ALA 20 HA ALA 20 2.572 0.134 -8.278 111 1HB ALA 20 1HB ALA 20 0.719 1.390 -8.939 112 2HB ALA 20 2HB ALA 20 1.916 2.677 -8.847 113 3HB ALA 20 3HB ALA 20 0.789 2.427 -7.518 114 H LYS 21 H LYS 21 3.756 2.882 -8.714 115 HA LYS 21 HA LYS 21 5.689 2.855 -6.440 116 1HB LYS 21 2HB LYS 21 6.623 1.715 -8.385 117 2HB LYS 21 1HB LYS 21 6.195 3.074 -9.422 118 1HG LYS 21 2HG LYS 21 7.713 4.529 -8.083 119 2HG LYS 21 1HG LYS 21 8.187 3.121 -7.135 120 1HD LYS 21 1HD LYS 21 9.855 3.409 -8.847 121 2HD LYS 21 2HD LYS 21 8.876 2.015 -9.308 122 1HE LYS 21 1HE LYS 21 7.716 3.243 -10.980 123 2HE LYS 21 2HE LYS 21 8.235 4.802 -10.309 124 1HZ LYS 21 1HZ LYS 21 10.171 2.756 -11.236 125 2HZ LYS 21 2HZ LYS 21 10.447 4.407 -10.942 126 3HZ LYS 21 3HZ LYS 21 9.539 3.921 -12.293 127 H THR 22 H THR 22 6.865 4.855 -6.104 128 HA THR 22 HA THR 22 5.351 7.233 -7.151 129 HB THR 22 HB THR 22 4.680 7.056 -4.916 130 HG1 THR 22 1HG THR 22 5.360 9.081 -5.012 131 1HG2 THR 22 1HG2 THR 22 6.311 5.218 -4.326 132 2HG2 THR 22 2HG2 THR 22 6.078 6.410 -3.054 133 3HG2 THR 22 3HG2 THR 22 7.529 6.464 -4.055 134 H SER 23 H SER 23 6.739 9.309 -6.537 135 HA SER 23 HA SER 23 8.903 9.556 -8.245 136 1HB SER 23 1HB SER 23 9.272 11.610 -7.138 137 2HB SER 23 2HB SER 23 7.582 11.250 -6.787 138 HG SER 23 HG SER 23 9.414 11.728 -5.048 139 H SER 24 H SER 24 9.125 8.733 -4.761 140 HA SER 24 HA SER 24 11.918 8.605 -4.505 141 1HB SER 24 1HB SER 24 10.765 8.331 -2.520 142 2HB SER 24 2HB SER 24 9.541 7.303 -3.261 143 HG SER 24 HG SER 24 10.651 5.650 -2.654 144 H GLY 25 H GLY 25 9.787 6.468 -6.228 145 1HA GLY 25 2HA GLY 25 10.620 4.953 -7.931 146 2HA GLY 25 1HA GLY 25 12.146 4.854 -7.049 147 H GLN 26 H GLN 26 10.591 4.558 -4.471 148 HA GLN 26 HA GLN 26 10.522 1.666 -4.413 149 1HB GLN 26 2HB GLN 26 9.590 3.851 -2.524 150 2HB GLN 26 1HB GLN 26 9.640 2.141 -2.093 151 1HG GLN 26 2HG GLN 26 12.153 2.880 -3.276 152 2HG GLN 26 1HG GLN 26 11.768 4.021 -1.988 153 1HE2 GLN 26 1HE2 GLN 26 12.431 0.609 -2.685 154 2HE2 GLN 26 2HE2 GLN 26 12.613 0.132 -1.067 155 H ARG 27 H ARG 27 8.565 0.387 -3.842 156 HA ARG 27 HA ARG 27 6.281 1.151 -5.494 157 1HB ARG 27 1HB ARG 27 7.311 -1.227 -4.142 158 2HB ARG 27 2HB ARG 27 5.570 -1.061 -3.941 159 1HG ARG 27 2HG ARG 27 5.637 -2.146 -5.989 160 2HG ARG 27 1HG ARG 27 5.650 -0.457 -6.512 161 1HD ARG 27 2HD ARG 27 7.957 -0.509 -7.014 162 2HD ARG 27 1HD ARG 27 8.244 -1.925 -5.984 163 HE ARG 27 HE ARG 27 7.243 -1.982 -8.726 164 1HH1 ARG 27 1HH2 ARG 27 7.219 -3.577 -5.632 165 2HH1 ARG 27 2HH2 ARG 27 6.839 -5.122 -6.309 166 1HH2 ARG 27 1HH1 ARG 27 6.748 -3.997 -9.581 167 2HH2 ARG 27 2HH1 ARG 27 6.572 -5.360 -8.528 168 H TYR 28 H TYR 28 4.770 2.492 -4.761 169 HA TYR 28 HA TYR 28 4.184 2.485 -1.833 170 1HB TYR 28 1HB TYR 28 3.568 4.747 -2.027 171 2HB TYR 28 2HB TYR 28 4.943 4.613 -3.106 172 HD1 TYR 28 1HD TYR 28 3.124 3.061 -5.286 173 HD2 TYR 28 2HD TYR 28 2.806 6.777 -3.161 174 HE1 TYR 28 1HE TYR 28 1.836 4.013 -7.150 175 HE2 TYR 28 2HE TYR 28 1.495 7.717 -5.028 176 HH TYR 28 HH TYR 28 1.227 7.325 -7.461 177 H PHE 29 H PHE 29 1.799 3.086 -1.462 178 HA PHE 29 HA PHE 29 0.175 1.399 -3.305 179 1HB PHE 29 2HB PHE 29 0.264 1.583 -0.277 180 2HB PHE 29 1HB PHE 29 -0.948 0.654 -1.173 181 HD1 PHE 29 1HD PHE 29 -0.424 -1.448 -2.118 182 HD2 PHE 29 2HD PHE 29 2.764 1.056 -0.706 183 HE1 PHE 29 1HE PHE 29 1.193 -3.276 -2.540 184 HE2 PHE 29 2HE PHE 29 4.376 -0.777 -1.123 185 HZ PHE 29 HZ PHE 29 3.593 -2.941 -2.041 186 H LEU 30 H LEU 30 -0.894 2.849 -4.408 187 HA LEU 30 HA LEU 30 -1.813 5.403 -3.394 188 1HB LEU 30 1HB LEU 30 -1.174 4.236 -5.783 189 2HB LEU 30 2HB LEU 30 -2.924 4.192 -5.869 190 HG LEU 30 HG LEU 30 -3.076 6.581 -5.643 191 1HD1 LEU 30 1HD2 LEU 30 -0.499 6.308 -4.398 192 2HD1 LEU 30 2HD2 LEU 30 -1.550 7.721 -4.469 193 3HD1 LEU 30 3HD2 LEU 30 -0.371 7.438 -5.743 194 1HD2 LEU 30 1HD1 LEU 30 -2.691 6.227 -7.884 195 2HD2 LEU 30 2HD1 LEU 30 -1.145 5.427 -7.596 196 3HD2 LEU 30 3HD1 LEU 30 -1.258 7.185 -7.510 197 H ASN 31 H ASN 31 -3.435 5.429 -1.923 198 HA ASN 31 HA ASN 31 -5.564 3.394 -1.915 199 1HB ASN 31 1HB ASN 31 -4.451 4.234 0.138 200 2HB ASN 31 2HB ASN 31 -5.025 5.859 -0.223 201 1HD2 ASN 31 1HD2 ASN 31 -5.677 4.099 2.112 202 2HD2 ASN 31 2HD2 ASN 31 -7.359 3.928 2.096 203 H HIS 32 H HIS 32 -7.096 3.735 -3.506 204 HA HIS 32 HA HIS 32 -7.884 6.428 -4.358 205 1HB HIS 32 1HB HIS 32 -7.972 3.742 -5.298 206 2HB HIS 32 2HB HIS 32 -9.634 4.327 -5.242 207 HD1 HIS 32 1HD HIS 32 -9.886 6.883 -6.342 208 HD2 HIS 32 2HD HIS 32 -6.658 4.554 -7.584 209 HE1 HIS 32 1HE HIS 32 -9.072 7.889 -8.519 210 H ILE 33 H ILE 33 -8.703 4.563 -1.684 211 HA ILE 33 HA ILE 33 -11.578 5.292 -1.647 212 HB ILE 33 HB ILE 33 -10.231 4.240 0.800 213 1HG1 ILE 33 1HG1 ILE 33 -10.375 2.641 -1.776 214 2HG1 ILE 33 2HG1 ILE 33 -8.963 2.925 -0.766 215 1HG2 ILE 33 1HG2 ILE 33 -12.323 3.486 1.210 216 2HG2 ILE 33 2HG2 ILE 33 -12.481 2.786 -0.401 217 3HG2 ILE 33 3HG2 ILE 33 -12.810 4.501 -0.149 218 1HD1 ILE 33 1HD1 ILE 33 -11.190 0.991 -0.390 219 2HD1 ILE 33 2HD1 ILE 33 -10.557 1.760 1.066 220 3HD1 ILE 33 3HD1 ILE 33 -9.482 0.835 0.017 221 H ASP 34 H ASP 34 -8.839 5.705 0.580 222 HA ASP 34 HA ASP 34 -10.054 8.201 1.637 223 1HB ASP 34 2HB ASP 34 -8.054 6.168 2.437 224 2HB ASP 34 1HB ASP 34 -7.696 7.812 2.964 225 H GLN 35 H GLN 35 -8.422 7.655 -1.083 226 HA GLN 35 HA GLN 35 -6.879 8.863 -2.399 227 1HB GLN 35 2HB GLN 35 -7.896 11.060 -0.567 228 2HB GLN 35 1HB GLN 35 -7.210 11.281 -2.176 229 1HG GLN 35 1HG GLN 35 -9.099 9.614 -2.914 230 2HG GLN 35 2HG GLN 35 -9.859 10.091 -1.394 231 1HE2 GLN 35 1HE2 GLN 35 -10.615 10.756 -4.280 232 2HE2 GLN 35 2HE2 GLN 35 -10.698 12.451 -4.318 233 H THR 36 H THR 36 -5.148 7.603 -1.085 234 HA THR 36 HA THR 36 -3.243 9.598 0.015 235 HB THR 36 HB THR 36 -3.572 7.198 1.718 236 HG1 THR 36 1HG THR 36 -5.700 7.517 1.586 237 1HG2 THR 36 1HG2 THR 36 -3.720 9.971 2.761 238 2HG2 THR 36 2HG2 THR 36 -2.230 9.527 1.929 239 3HG2 THR 36 3HG2 THR 36 -2.768 8.600 3.331 240 H THR 37 H THR 37 -1.149 8.274 0.713 241 HA THR 37 HA THR 37 -0.752 5.917 -1.084 242 HB THR 37 HB THR 37 1.216 6.936 -2.052 243 HG1 THR 37 1HG THR 37 0.701 9.150 -0.361 244 1HG2 THR 37 1HG2 THR 37 0.137 8.369 -3.454 245 2HG2 THR 37 2HG2 THR 37 -0.513 9.336 -2.131 246 3HG2 THR 37 3HG2 THR 37 -1.289 7.817 -2.578 247 H THR 38 H THR 38 0.030 4.341 0.260 248 HA THR 38 HA THR 38 1.907 5.196 2.449 249 HB THR 38 HB THR 38 -0.280 4.161 3.122 250 HG1 THR 38 1HG THR 38 2.022 2.576 3.597 251 1HG2 THR 38 1HG2 THR 38 -0.686 1.806 2.641 252 2HG2 THR 38 2HG2 THR 38 0.833 1.699 1.749 253 3HG2 THR 38 3HG2 THR 38 -0.487 2.688 1.130 254 H TRP 39 H TRP 39 3.855 3.902 2.676 255 HA TRP 39 HA TRP 39 4.725 2.684 0.128 256 1HB TRP 39 1HB TRP 39 6.225 2.965 2.751 257 2HB TRP 39 2HB TRP 39 6.918 2.776 1.144 258 HD1 TRP 39 HD TRP 39 5.031 5.330 3.303 259 HE1 TRP 39 1HE TRP 39 5.503 7.692 2.380 260 HE3 TRP 39 3HE TRP 39 7.629 4.142 -0.948 261 HZ2 TRP 39 2HZ TRP 39 6.814 8.910 0.170 262 HZ3 TRP 39 3HZ TRP 39 8.484 5.924 -2.423 263 HH2 TRP 39 HH TRP 39 8.076 8.308 -1.879 264 H GLN 40 H GLN 40 4.008 1.681 3.453 265 HA GLN 40 HA GLN 40 3.573 -1.075 2.616 266 1HB GLN 40 2HB GLN 40 6.181 -0.405 2.921 267 2HB GLN 40 1HB GLN 40 5.794 -0.855 4.582 268 1HG GLN 40 1HG GLN 40 4.742 -2.979 3.588 269 2HG GLN 40 2HG GLN 40 5.566 -2.549 2.088 270 1HE2 GLN 40 1HE2 GLN 40 5.962 -4.237 5.006 271 2HE2 GLN 40 2HE2 GLN 40 7.656 -4.343 5.003 272 H ASP 41 H ASP 41 1.829 0.591 3.929 273 HA ASP 41 HA ASP 41 1.313 -0.845 6.404 274 1HB ASP 41 1HB ASP 41 3.198 1.097 6.623 275 2HB ASP 41 2HB ASP 41 1.743 2.051 6.912 276 HA PRO 42 HA PRO 42 -2.127 1.559 4.286 277 1HB PRO 42 1HB PRO 42 -3.567 -0.591 3.385 278 2HB PRO 42 2HB PRO 42 -2.308 0.208 2.426 279 1HG PRO 42 2HG PRO 42 -2.186 -2.326 3.986 280 2HG PRO 42 1HG PRO 42 -1.439 -1.917 2.438 281 1HD PRO 42 1HD PRO 42 -0.099 -1.947 4.828 282 2HD PRO 42 2HD PRO 42 0.384 -0.963 3.431 283 H ARG 43 H ARG 43 -3.517 -1.577 5.149 284 HA ARG 43 HA ARG 43 -4.984 -0.243 7.368 285 1HB ARG 43 2HB ARG 43 -6.173 -1.433 5.520 286 2HB ARG 43 1HB ARG 43 -5.364 -2.926 5.997 287 1HG ARG 43 1HG ARG 43 -6.483 -1.838 8.360 288 2HG ARG 43 2HG ARG 43 -7.731 -1.715 7.121 289 1HD ARG 43 2HD ARG 43 -8.049 -3.970 7.098 290 2HD ARG 43 1HD ARG 43 -6.302 -4.284 7.046 291 HE ARG 43 HE ARG 43 -6.371 -4.524 9.394 292 1HH1 ARG 43 1HH2 ARG 43 -9.066 -2.617 8.288 293 2HH1 ARG 43 2HH2 ARG 43 -9.756 -2.477 9.868 294 1HH2 ARG 43 1HH1 ARG 43 -7.286 -4.328 11.434 295 2HH2 ARG 43 2HH1 ARG 43 -8.758 -3.438 11.636 296 H LYS 44 H LYS 44 -2.103 -1.332 7.451 297 HA LYS 44 HA LYS 44 -2.427 -2.785 10.014 298 1HB LYS 44 1HB LYS 44 -1.000 -4.639 9.177 299 2HB LYS 44 2HB LYS 44 -2.490 -4.503 8.245 300 1HG LYS 44 1HG LYS 44 -1.349 -4.066 6.348 301 2HG LYS 44 2HG LYS 44 -0.407 -2.803 7.143 302 1HD LYS 44 2HD LYS 44 0.657 -5.087 8.247 303 2HD LYS 44 1HD LYS 44 0.296 -5.611 6.602 304 1HE LYS 44 1HE LYS 44 1.446 -2.983 6.471 305 2HE LYS 44 2HE LYS 44 2.493 -4.013 7.465 306 1HZ LYS 44 1HZ LYS 44 2.833 -4.179 4.980 307 2HZ LYS 44 2HZ LYS 44 1.305 -4.917 4.898 308 3HZ LYS 44 3HZ LYS 44 2.560 -5.649 5.779 309 1H ACE 45 1H ACE 45 9.604 14.474 3.451 310 2H ACE 45 2H ACE 45 8.440 15.585 4.176 311 3H ACE 45 3H ACE 45 8.829 15.712 2.461 312 HA PRO 46 HA PRO 46 8.703 12.778 1.058 313 1HB PRO 46 2HB PRO 46 9.223 10.161 1.657 314 2HB PRO 46 1HB PRO 46 10.306 11.490 2.116 315 1HG PRO 46 2HG PRO 46 8.309 10.021 3.760 316 2HG PRO 46 1HG PRO 46 9.920 10.612 4.200 317 1HD PRO 46 2HD PRO 46 7.612 11.881 4.898 318 2HD PRO 46 1HD PRO 46 9.163 12.718 4.671 319 H LEU 47 H LEU 47 6.108 11.322 2.891 320 HA LEU 47 HA LEU 47 5.136 9.431 0.991 321 1HB LEU 47 1HB LEU 47 3.549 11.153 2.918 322 2HB LEU 47 2HB LEU 47 3.104 9.559 2.314 323 HG LEU 47 HG LEU 47 5.696 9.304 3.441 324 1HD1 LEU 47 1HD2 LEU 47 3.804 11.031 5.025 325 2HD1 LEU 47 2HD2 LEU 47 5.542 11.223 4.786 326 3HD1 LEU 47 3HD2 LEU 47 4.932 9.957 5.852 327 1HD2 LEU 47 1HD1 LEU 47 3.407 8.444 5.084 328 2HD2 LEU 47 2HD1 LEU 47 4.702 7.484 4.371 329 3HD2 LEU 47 3HD1 LEU 47 3.305 7.943 3.397 330 HA PRO 48 HA PRO 48 3.854 12.444 -2.079 331 1HB PRO 48 2HB PRO 48 2.726 10.666 -3.829 332 2HB PRO 48 1HB PRO 48 4.477 10.922 -3.700 333 1HG PRO 48 2HG PRO 48 2.782 8.753 -2.554 334 2HG PRO 48 1HG PRO 48 4.390 8.657 -3.285 335 1HD PRO 48 1HD PRO 48 3.963 8.631 -0.595 336 2HD PRO 48 2HD PRO 48 5.446 9.265 -1.340 337 HA PRO 49 HA PRO 49 -0.341 12.514 -0.363 338 1HB PRO 49 2HB PRO 49 -0.823 15.148 -0.924 339 2HB PRO 49 1HB PRO 49 0.099 14.615 0.493 340 1HG PRO 49 1HG PRO 49 1.068 15.675 -2.118 341 2HG PRO 49 2HG PRO 49 1.677 15.976 -0.484 342 1HD PRO 49 2HD PRO 49 2.851 14.250 -2.245 343 2HD PRO 49 1HD PRO 49 2.960 14.077 -0.481 344 H TYR 50 H TYR 50 -0.290 11.186 -2.677 345 HA TYR 50 HA TYR 50 -1.390 10.823 -4.738 346 1HB TYR 50 2HB TYR 50 -3.103 11.976 -2.770 347 2HB TYR 50 1HB TYR 50 -3.547 12.671 -4.328 348 HD1 TYR 50 1HD TYR 50 -4.664 11.380 -5.988 349 HD2 TYR 50 2HD TYR 50 -2.994 9.459 -2.528 350 HE1 TYR 50 1HE TYR 50 -5.806 9.267 -6.607 351 HE2 TYR 50 2HE TYR 50 -4.136 7.348 -3.147 352 HH TYR 50 HH TYR 50 -5.802 6.993 -6.215 Start of MODEL 12 1 H PHE 5 H PHE 5 3.937 -15.100 12.444 2 HA PHE 5 HA PHE 5 5.394 -15.541 9.871 3 1HB PHE 5 2HB PHE 5 5.361 -16.815 12.371 4 2HB PHE 5 1HB PHE 5 4.459 -17.895 11.306 5 HD1 PHE 5 1HD PHE 5 7.534 -15.738 11.156 6 HD2 PHE 5 2HD PHE 5 5.694 -19.487 10.147 7 HE1 PHE 5 1HE PHE 5 9.657 -16.506 10.131 8 HE2 PHE 5 2HE PHE 5 7.817 -20.254 9.122 9 HZ PHE 5 HZ PHE 5 9.799 -18.763 9.114 10 H GLU 6 H GLU 6 4.063 -18.023 9.296 11 HA GLU 6 HA GLU 6 2.205 -18.776 8.042 12 1HB GLU 6 1HB GLU 6 0.813 -16.980 10.057 13 2HB GLU 6 2HB GLU 6 0.067 -18.306 9.164 14 1HG GLU 6 2HG GLU 6 1.804 -19.838 10.208 15 2HG GLU 6 1HG GLU 6 2.254 -18.490 11.253 16 H ILE 7 H ILE 7 2.734 -17.629 6.072 17 HA ILE 7 HA ILE 7 1.165 -15.102 5.662 18 HB ILE 7 HB ILE 7 3.813 -16.036 4.511 19 1HG1 ILE 7 2HG1 ILE 7 3.086 -13.745 6.367 20 2HG1 ILE 7 1HG1 ILE 7 3.926 -15.222 6.839 21 1HG2 ILE 7 1HG2 ILE 7 1.873 -14.230 3.445 22 2HG2 ILE 7 2HG2 ILE 7 3.489 -14.576 2.832 23 3HG2 ILE 7 3HG2 ILE 7 3.249 -13.279 4.001 24 1HD1 ILE 7 1HD1 ILE 7 5.082 -12.839 5.847 25 2HD1 ILE 7 2HD1 ILE 7 5.241 -14.034 4.559 26 3HD1 ILE 7 3HD1 ILE 7 5.898 -14.372 6.161 27 HA PRO 8 HA PRO 8 -0.654 -18.100 2.759 28 1HB PRO 8 1HB PRO 8 -3.018 -16.751 2.464 29 2HB PRO 8 2HB PRO 8 -2.695 -17.854 3.814 30 1HG PRO 8 1HG PRO 8 -2.584 -14.877 3.723 31 2HG PRO 8 2HG PRO 8 -3.185 -15.942 5.002 32 1HD PRO 8 1HD PRO 8 -0.743 -14.726 5.075 33 2HD PRO 8 2HD PRO 8 -1.091 -16.270 5.880 34 H ASP 9 H ASP 9 -0.054 -14.683 2.544 35 HA ASP 9 HA ASP 9 0.215 -13.230 0.702 36 1HB ASP 9 2HB ASP 9 2.063 -14.899 0.607 37 2HB ASP 9 1HB ASP 9 1.081 -15.880 -0.479 38 H ASP 10 H ASP 10 -2.475 -14.399 0.920 39 HA ASP 10 HA ASP 10 -3.396 -15.329 -1.656 40 1HB ASP 10 2HB ASP 10 -4.358 -15.195 0.893 41 2HB ASP 10 1HB ASP 10 -5.240 -13.865 0.145 42 H VAL 11 H VAL 11 -3.645 -12.139 -0.033 43 HA VAL 11 HA VAL 11 -3.801 -10.882 -2.748 44 HB VAL 11 HB VAL 11 -6.050 -11.081 -1.809 45 1HG1 VAL 11 1HG2 VAL 11 -5.423 -11.348 0.547 46 2HG1 VAL 11 2HG2 VAL 11 -6.571 -10.021 0.378 47 3HG1 VAL 11 3HG2 VAL 11 -4.856 -9.678 0.602 48 1HG2 VAL 11 1HG1 VAL 11 -4.834 -8.313 -1.655 49 2HG2 VAL 11 2HG1 VAL 11 -6.569 -8.601 -1.535 50 3HG2 VAL 11 3HG1 VAL 11 -5.703 -9.033 -3.010 51 HA PRO 12 HA PRO 12 -0.680 -8.291 -0.983 52 1HB PRO 12 1HB PRO 12 -0.808 -6.201 -2.747 53 2HB PRO 12 2HB PRO 12 -0.061 -7.759 -3.145 54 1HG PRO 12 1HG PRO 12 -2.753 -6.704 -3.861 55 2HG PRO 12 2HG PRO 12 -1.627 -7.664 -4.828 56 1HD PRO 12 2HD PRO 12 -3.822 -8.704 -3.572 57 2HD PRO 12 1HD PRO 12 -2.361 -9.644 -3.942 58 H LEU 13 H LEU 13 -3.575 -6.485 -2.107 59 HA LEU 13 HA LEU 13 -3.740 -5.214 0.593 60 1HB LEU 13 1HB LEU 13 -3.289 -3.980 -2.094 61 2HB LEU 13 2HB LEU 13 -4.317 -3.106 -0.958 62 HG LEU 13 HG LEU 13 -2.383 -3.590 0.748 63 1HD1 LEU 13 1HD1 LEU 13 -0.618 -4.689 -0.119 64 2HD1 LEU 13 2HD1 LEU 13 -0.317 -3.292 -1.153 65 3HD1 LEU 13 3HD1 LEU 13 -1.320 -4.620 -1.736 66 1HD2 LEU 13 1HD2 LEU 13 -1.129 -1.544 -0.285 67 2HD2 LEU 13 2HD2 LEU 13 -2.803 -1.337 0.231 68 3HD2 LEU 13 3HD2 LEU 13 -2.428 -1.561 -1.478 69 HA PRO 14 HA PRO 14 -8.059 -5.800 0.047 70 1HB PRO 14 2HB PRO 14 -9.149 -3.573 1.208 71 2HB PRO 14 1HB PRO 14 -8.408 -4.890 2.135 72 1HG PRO 14 1HG PRO 14 -7.313 -2.225 1.414 73 2HG PRO 14 2HG PRO 14 -7.094 -3.171 2.890 74 1HD PRO 14 2HD PRO 14 -5.230 -2.978 0.876 75 2HD PRO 14 1HD PRO 14 -5.324 -4.323 2.030 76 H ALA 15 H ALA 15 -10.137 -4.567 -0.802 77 HA ALA 15 HA ALA 15 -9.628 -3.703 -3.484 78 1HB ALA 15 1HB ALA 15 -11.990 -3.600 -1.599 79 2HB ALA 15 2HB ALA 15 -11.705 -4.728 -2.923 80 3HB ALA 15 3HB ALA 15 -12.108 -3.045 -3.269 81 H GLY 16 H GLY 16 -10.094 -1.568 -4.403 82 1HA GLY 16 1HA GLY 16 -10.120 0.789 -4.416 83 2HA GLY 16 2HA GLY 16 -10.379 0.750 -2.672 84 H TRP 17 H TRP 17 -7.702 -1.058 -3.937 85 HA TRP 17 HA TRP 17 -5.836 1.089 -2.975 86 1HB TRP 17 2HB TRP 17 -6.113 -1.829 -2.441 87 2HB TRP 17 1HB TRP 17 -4.478 -1.174 -2.505 88 HD1 TRP 17 HD TRP 17 -7.685 -1.055 -0.485 89 HE1 TRP 17 1HE TRP 17 -7.232 0.203 1.728 90 HE3 TRP 17 3HE TRP 17 -2.989 0.676 -1.420 91 HZ2 TRP 17 2HZ TRP 17 -5.126 1.738 2.936 92 HZ3 TRP 17 3HZ TRP 17 -1.783 2.029 0.263 93 HH2 TRP 17 HH TRP 17 -2.833 2.558 2.433 94 H GLU 18 H GLU 18 -3.881 1.332 -4.166 95 HA GLU 18 HA GLU 18 -3.590 -0.374 -6.610 96 1HB GLU 18 1HB GLU 18 -4.390 2.384 -6.409 97 2HB GLU 18 2HB GLU 18 -2.832 2.296 -7.221 98 1HG GLU 18 2HG GLU 18 -4.238 1.977 -9.028 99 2HG GLU 18 1HG GLU 18 -3.998 0.303 -8.525 100 H MET 19 H MET 19 -1.671 -1.395 -5.655 101 HA MET 19 HA MET 19 0.472 0.082 -4.474 102 1HB MET 19 1HB MET 19 1.800 -1.933 -5.103 103 2HB MET 19 2HB MET 19 0.332 -2.334 -4.234 104 1HG MET 19 1HG MET 19 -0.574 -2.385 -6.812 105 2HG MET 19 2HG MET 19 1.099 -2.869 -7.056 106 1HE MET 19 1HE MET 19 -1.482 -2.953 -4.521 107 2HE MET 19 2HE MET 19 -1.314 -4.491 -3.681 108 3HE MET 19 3HE MET 19 -2.393 -4.365 -5.067 109 H ALA 20 H ALA 20 1.651 1.586 -5.484 110 HA ALA 20 HA ALA 20 2.327 1.205 -8.371 111 1HB ALA 20 1HB ALA 20 0.944 3.451 -6.934 112 2HB ALA 20 2HB ALA 20 0.581 2.753 -8.511 113 3HB ALA 20 3HB ALA 20 1.959 3.838 -8.323 114 H LYS 21 H LYS 21 3.862 3.559 -8.632 115 HA LYS 21 HA LYS 21 5.901 3.194 -6.478 116 1HB LYS 21 1HB LYS 21 6.139 3.295 -9.483 117 2HB LYS 21 2HB LYS 21 7.529 3.627 -8.451 118 1HG LYS 21 2HG LYS 21 6.813 1.381 -7.272 119 2HG LYS 21 1HG LYS 21 5.996 1.070 -8.803 120 1HD LYS 21 2HD LYS 21 8.832 2.027 -8.876 121 2HD LYS 21 1HD LYS 21 8.528 0.346 -8.438 122 1HE LYS 21 1HE LYS 21 7.090 0.177 -10.539 123 2HE LYS 21 2HE LYS 21 7.742 1.760 -11.005 124 1HZ LYS 21 1HZ LYS 21 9.997 0.755 -10.495 125 2HZ LYS 21 2HZ LYS 21 9.228 0.183 -11.899 126 3HZ LYS 21 3HZ LYS 21 9.227 -0.756 -10.483 127 H THR 22 H THR 22 6.831 5.029 -5.676 128 HA THR 22 HA THR 22 6.138 7.629 -7.006 129 HB THR 22 HB THR 22 4.616 7.159 -5.138 130 HG1 THR 22 1HG THR 22 5.346 9.294 -5.373 131 1HG2 THR 22 1HG2 THR 22 7.161 6.887 -3.511 132 2HG2 THR 22 2HG2 THR 22 6.094 5.559 -3.954 133 3HG2 THR 22 3HG2 THR 22 5.521 6.823 -2.862 134 H SER 23 H SER 23 7.385 9.261 -5.139 135 HA SER 23 HA SER 23 9.518 10.226 -4.802 136 1HB SER 23 2HB SER 23 9.491 8.872 -2.885 137 2HB SER 23 1HB SER 23 9.594 7.381 -3.822 138 HG SER 23 HG SER 23 11.571 8.924 -2.831 139 H SER 24 H SER 24 11.112 7.150 -5.392 140 HA SER 24 HA SER 24 12.000 8.138 -8.077 141 1HB SER 24 1HB SER 24 13.594 8.698 -6.245 142 2HB SER 24 2HB SER 24 13.711 6.981 -5.857 143 HG SER 24 HG SER 24 14.420 6.664 -8.040 144 H GLY 25 H GLY 25 10.617 5.593 -6.364 145 1HA GLY 25 2HA GLY 25 10.388 3.774 -8.409 146 2HA GLY 25 1HA GLY 25 11.969 3.394 -7.726 147 H GLN 26 H GLN 26 10.984 4.265 -4.999 148 HA GLN 26 HA GLN 26 10.353 1.800 -3.846 149 1HB GLN 26 1HB GLN 26 10.927 4.117 -2.844 150 2HB GLN 26 2HB GLN 26 9.191 4.424 -2.902 151 1HG GLN 26 1HG GLN 26 9.061 3.372 -0.907 152 2HG GLN 26 2HG GLN 26 9.386 1.877 -1.782 153 1HE2 GLN 26 1HE2 GLN 26 12.113 2.300 -2.487 154 2HE2 GLN 26 2HE2 GLN 26 13.044 2.355 -1.069 155 H ARG 27 H ARG 27 8.482 0.568 -3.667 156 HA ARG 27 HA ARG 27 6.177 1.309 -5.310 157 1HB ARG 27 1HB ARG 27 7.321 -1.049 -4.138 158 2HB ARG 27 2HB ARG 27 5.644 -0.933 -3.628 159 1HG ARG 27 1HG ARG 27 5.479 -0.225 -6.278 160 2HG ARG 27 2HG ARG 27 6.743 -1.458 -6.299 161 1HD ARG 27 2HD ARG 27 4.741 -2.446 -4.561 162 2HD ARG 27 1HD ARG 27 3.894 -1.821 -5.987 163 HE ARG 27 HE ARG 27 6.123 -3.173 -7.000 164 1HH1 ARG 27 1HH2 ARG 27 3.395 -3.961 -4.986 165 2HH1 ARG 27 2HH2 ARG 27 3.354 -5.612 -5.497 166 1HH2 ARG 27 1HH1 ARG 27 6.049 -5.321 -7.648 167 2HH2 ARG 27 2HH1 ARG 27 4.845 -6.379 -6.993 168 H TYR 28 H TYR 28 4.645 2.668 -4.537 169 HA TYR 28 HA TYR 28 4.068 2.592 -1.605 170 1HB TYR 28 1HB TYR 28 3.303 4.847 -1.835 171 2HB TYR 28 2HB TYR 28 4.768 4.765 -2.804 172 HD1 TYR 28 1HD TYR 28 4.565 4.445 -5.305 173 HD2 TYR 28 2HD TYR 28 1.199 5.393 -2.814 174 HE1 TYR 28 1HE TYR 28 3.287 5.178 -7.302 175 HE2 TYR 28 2HE TYR 28 -0.072 6.123 -4.818 176 HH TYR 28 HH TYR 28 1.164 5.599 -8.057 177 H PHE 29 H PHE 29 1.581 3.206 -1.336 178 HA PHE 29 HA PHE 29 0.070 1.473 -3.231 179 1HB PHE 29 2HB PHE 29 0.041 1.542 -0.193 180 2HB PHE 29 1HB PHE 29 -1.068 0.586 -1.184 181 HD1 PHE 29 1HD PHE 29 -0.369 -1.363 -2.329 182 HD2 PHE 29 2HD PHE 29 2.559 1.089 -0.368 183 HE1 PHE 29 1HE PHE 29 1.352 -3.092 -2.759 184 HE2 PHE 29 2HE PHE 29 4.280 -0.647 -0.795 185 HZ PHE 29 HZ PHE 29 3.677 -2.735 -1.990 186 H LEU 30 H LEU 30 -0.840 3.119 -4.320 187 HA LEU 30 HA LEU 30 -1.954 5.478 -3.145 188 1HB LEU 30 1HB LEU 30 -1.154 4.713 -5.577 189 2HB LEU 30 2HB LEU 30 -2.843 4.282 -5.760 190 HG LEU 30 HG LEU 30 -3.511 6.445 -5.902 191 1HD1 LEU 30 1HD2 LEU 30 -1.394 7.099 -3.897 192 2HD1 LEU 30 2HD2 LEU 30 -3.126 7.389 -3.805 193 3HD1 LEU 30 3HD2 LEU 30 -2.119 8.381 -4.857 194 1HD2 LEU 30 1HD1 LEU 30 -0.754 7.337 -6.437 195 2HD2 LEU 30 2HD1 LEU 30 -2.206 7.499 -7.425 196 3HD2 LEU 30 3HD1 LEU 30 -1.347 5.959 -7.363 197 H ASN 31 H ASN 31 -3.559 5.246 -1.662 198 HA ASN 31 HA ASN 31 -5.583 3.143 -1.842 199 1HB ASN 31 1HB ASN 31 -4.588 3.982 0.272 200 2HB ASN 31 2HB ASN 31 -5.272 5.575 -0.048 201 1HD2 ASN 31 1HD2 ASN 31 -5.848 3.620 2.181 202 2HD2 ASN 31 2HD2 ASN 31 -7.519 3.355 2.112 203 H HIS 32 H HIS 32 -7.257 3.373 -3.260 204 HA HIS 32 HA HIS 32 -8.117 5.996 -4.247 205 1HB HIS 32 1HB HIS 32 -8.442 3.144 -4.841 206 2HB HIS 32 2HB HIS 32 -9.930 4.061 -5.076 207 HD1 HIS 32 1HD HIS 32 -10.041 5.631 -7.068 208 HD2 HIS 32 2HD HIS 32 -6.207 4.117 -6.446 209 HE1 HIS 32 1HE HIS 32 -8.660 6.328 -9.074 210 H ILE 33 H ILE 33 -8.882 4.080 -1.525 211 HA ILE 33 HA ILE 33 -11.707 4.926 -1.329 212 HB ILE 33 HB ILE 33 -10.228 3.871 1.051 213 1HG1 ILE 33 1HG1 ILE 33 -10.623 2.264 -1.488 214 2HG1 ILE 33 2HG1 ILE 33 -9.142 2.471 -0.563 215 1HG2 ILE 33 1HG2 ILE 33 -12.293 3.013 1.585 216 2HG2 ILE 33 2HG2 ILE 33 -12.695 2.642 -0.092 217 3HG2 ILE 33 3HG2 ILE 33 -12.817 4.300 0.500 218 1HD1 ILE 33 1HD1 ILE 33 -10.615 1.380 1.372 219 2HD1 ILE 33 2HD1 ILE 33 -9.759 0.380 0.196 220 3HD1 ILE 33 3HD1 ILE 33 -11.482 0.698 -0.005 221 H ASP 34 H ASP 34 -8.813 5.320 0.687 222 HA ASP 34 HA ASP 34 -9.899 7.794 1.887 223 1HB ASP 34 2HB ASP 34 -7.825 5.782 2.390 224 2HB ASP 34 1HB ASP 34 -7.275 7.423 2.727 225 H GLN 35 H GLN 35 -8.434 7.158 -1.019 226 HA GLN 35 HA GLN 35 -7.161 8.444 -2.530 227 1HB GLN 35 2HB GLN 35 -8.263 10.641 -0.749 228 2HB GLN 35 1HB GLN 35 -7.733 10.824 -2.421 229 1HG GLN 35 2HG GLN 35 -9.737 10.135 -3.186 230 2HG GLN 35 1HG GLN 35 -9.647 8.665 -2.215 231 1HE2 GLN 35 1HE2 GLN 35 -11.985 10.560 -2.670 232 2HE2 GLN 35 2HE2 GLN 35 -12.479 11.020 -1.112 233 H THR 36 H THR 36 -5.209 7.457 -1.298 234 HA THR 36 HA THR 36 -3.430 9.689 -0.520 235 HB THR 36 HB THR 36 -3.550 7.453 1.447 236 HG1 THR 36 1HG THR 36 -5.353 8.245 2.422 237 1HG2 THR 36 1HG2 THR 36 -3.610 10.029 2.622 238 2HG2 THR 36 2HG2 THR 36 -2.525 10.130 1.235 239 3HG2 THR 36 3HG2 THR 36 -2.232 8.934 2.498 240 H THR 37 H THR 37 -1.222 8.554 0.269 241 HA THR 37 HA THR 37 -0.690 6.249 -1.580 242 HB THR 37 HB THR 37 1.471 7.323 -2.039 243 HG1 THR 37 1HG THR 37 1.737 8.327 -0.026 244 1HG2 THR 37 1HG2 THR 37 0.294 9.706 -2.713 245 2HG2 THR 37 2HG2 THR 37 -1.108 8.651 -2.537 246 3HG2 THR 37 3HG2 THR 37 0.180 8.226 -3.665 247 H THR 38 H THR 38 -0.891 4.779 0.253 248 HA THR 38 HA THR 38 0.833 5.138 2.605 249 HB THR 38 HB THR 38 -1.301 3.352 1.577 250 HG1 THR 38 1HG THR 38 -1.917 4.719 3.104 251 1HG2 THR 38 1HG2 THR 38 0.378 1.624 1.981 252 2HG2 THR 38 2HG2 THR 38 -0.831 1.570 3.262 253 3HG2 THR 38 3HG2 THR 38 0.741 2.310 3.565 254 H TRP 39 H TRP 39 2.998 4.535 2.581 255 HA TRP 39 HA TRP 39 4.185 3.240 0.278 256 1HB TRP 39 1HB TRP 39 5.269 3.583 3.098 257 2HB TRP 39 2HB TRP 39 6.221 3.334 1.639 258 HD1 TRP 39 HD TRP 39 4.117 5.968 3.436 259 HE1 TRP 39 1HE TRP 39 4.689 8.287 2.466 260 HE3 TRP 39 3HE TRP 39 7.106 4.600 -0.494 261 HZ2 TRP 39 2HZ TRP 39 6.210 9.409 0.343 262 HZ3 TRP 39 3HZ TRP 39 8.111 6.317 -1.947 263 HH2 TRP 39 HH TRP 39 7.664 8.721 -1.546 264 H GLN 40 H GLN 40 5.950 1.410 1.707 265 HA GLN 40 HA GLN 40 4.328 -0.988 1.615 266 1HB GLN 40 1HB GLN 40 7.048 -0.215 1.586 267 2HB GLN 40 2HB GLN 40 6.863 -1.279 2.981 268 1HG GLN 40 1HG GLN 40 6.513 -3.105 1.680 269 2HG GLN 40 2HG GLN 40 5.442 -2.225 0.589 270 1HE2 GLN 40 1HE2 GLN 40 6.300 -1.714 -1.443 271 2HE2 GLN 40 2HE2 GLN 40 7.950 -1.774 -1.836 272 H ASP 41 H ASP 41 3.203 -1.922 3.292 273 HA ASP 41 HA ASP 41 4.042 -1.871 6.041 274 1HB ASP 41 2HB ASP 41 2.592 0.426 4.997 275 2HB ASP 41 1HB ASP 41 1.714 -0.330 6.328 276 HA PRO 42 HA PRO 42 -0.398 -3.609 5.889 277 1HB PRO 42 1HB PRO 42 -1.882 -3.267 3.613 278 2HB PRO 42 2HB PRO 42 -1.886 -2.108 4.956 279 1HG PRO 42 1HG PRO 42 -0.426 -2.004 2.359 280 2HG PRO 42 2HG PRO 42 -1.229 -0.704 3.252 281 1HD PRO 42 1HD PRO 42 1.470 -1.091 3.257 282 2HD PRO 42 2HD PRO 42 0.589 -0.345 4.604 283 H ARG 43 H ARG 43 -0.389 -5.807 5.557 284 HA ARG 43 HA ARG 43 0.113 -7.896 4.571 285 1HB ARG 43 2HB ARG 43 -0.403 -6.241 2.077 286 2HB ARG 43 1HB ARG 43 -0.506 -7.998 2.193 287 1HG ARG 43 1HG ARG 43 -2.105 -6.971 4.289 288 2HG ARG 43 2HG ARG 43 -2.505 -6.026 2.855 289 1HD ARG 43 1HD ARG 43 -3.170 -7.949 1.635 290 2HD ARG 43 2HD ARG 43 -2.334 -9.046 2.749 291 HE ARG 43 HE ARG 43 -4.975 -7.886 3.162 292 1HH1 ARG 43 1HH2 ARG 43 -2.074 -9.001 4.730 293 2HH1 ARG 43 2HH2 ARG 43 -2.882 -9.352 6.219 294 1HH2 ARG 43 1HH1 ARG 43 -6.001 -8.350 5.104 295 2HH2 ARG 43 2HH1 ARG 43 -5.087 -8.986 6.430 296 H LYS 44 H LYS 44 1.649 -8.915 2.830 297 HA LYS 44 HA LYS 44 4.201 -7.345 2.837 298 1HB LYS 44 1HB LYS 44 3.550 -10.306 2.825 299 2HB LYS 44 2HB LYS 44 5.188 -9.675 2.654 300 1HG LYS 44 1HG LYS 44 3.829 -8.423 4.892 301 2HG LYS 44 2HG LYS 44 3.825 -10.179 5.060 302 1HD LYS 44 2HD LYS 44 6.225 -10.277 4.835 303 2HD LYS 44 1HD LYS 44 6.306 -8.571 4.398 304 1HE LYS 44 2HE LYS 44 6.665 -8.188 6.618 305 2HE LYS 44 1HE LYS 44 4.945 -8.564 6.840 306 1HZ LYS 44 1HZ LYS 44 6.995 -10.691 6.618 307 2HZ LYS 44 2HZ LYS 44 5.417 -10.808 7.237 308 3HZ LYS 44 3HZ LYS 44 6.619 -9.988 8.114 309 1H ACE 45 1H ACE 45 6.094 14.437 3.506 310 2H ACE 45 2H ACE 45 5.654 13.861 5.113 311 3H ACE 45 3H ACE 45 5.476 12.799 3.717 312 HA PRO 46 HA PRO 46 8.065 12.027 2.099 313 1HB PRO 46 2HB PRO 46 8.378 9.311 2.184 314 2HB PRO 46 1HB PRO 46 9.686 10.446 2.575 315 1HG PRO 46 2HG PRO 46 7.911 8.906 4.397 316 2HG PRO 46 1HG PRO 46 9.638 9.271 4.544 317 1HD PRO 46 2HD PRO 46 7.699 10.603 5.917 318 2HD PRO 46 1HD PRO 46 9.258 11.327 5.469 319 H LEU 47 H LEU 47 6.186 12.145 0.924 320 HA LEU 47 HA LEU 47 4.371 9.904 0.722 321 1HB LEU 47 1HB LEU 47 3.747 10.720 2.944 322 2HB LEU 47 2HB LEU 47 3.518 12.347 2.304 323 HG LEU 47 HG LEU 47 1.934 10.844 0.625 324 1HD1 LEU 47 1HD2 LEU 47 1.443 9.782 3.414 325 2HD1 LEU 47 2HD2 LEU 47 2.418 8.903 2.236 326 3HD1 LEU 47 3HD2 LEU 47 0.720 9.239 1.900 327 1HD2 LEU 47 1HD1 LEU 47 0.242 11.613 2.712 328 2HD2 LEU 47 2HD1 LEU 47 0.704 12.603 1.328 329 3HD2 LEU 47 3HD1 LEU 47 1.611 12.718 2.835 330 HA PRO 48 HA PRO 48 4.076 12.522 -2.944 331 1HB PRO 48 2HB PRO 48 2.753 10.686 -4.494 332 2HB PRO 48 1HB PRO 48 4.505 10.644 -4.226 333 1HG PRO 48 1HG PRO 48 2.342 9.076 -2.904 334 2HG PRO 48 2HG PRO 48 3.929 8.538 -3.464 335 1HD PRO 48 2HD PRO 48 3.391 9.062 -0.860 336 2HD PRO 48 1HD PRO 48 4.996 9.315 -1.576 337 HA PRO 49 HA PRO 49 -0.033 13.992 -2.215 338 1HB PRO 49 1HB PRO 49 -0.332 15.578 -4.426 339 2HB PRO 49 2HB PRO 49 0.672 16.033 -3.036 340 1HG PRO 49 2HG PRO 49 1.477 14.899 -5.673 341 2HG PRO 49 1HG PRO 49 2.264 16.148 -4.696 342 1HD PRO 49 1HD PRO 49 3.107 13.552 -4.803 343 2HD PRO 49 2HD PRO 49 3.367 14.611 -3.401 344 H TYR 50 H TYR 50 -2.217 14.010 -3.342 345 HA TYR 50 HA TYR 50 -2.394 12.050 -5.593 346 1HB TYR 50 2HB TYR 50 -2.658 11.006 -3.294 347 2HB TYR 50 1HB TYR 50 -4.099 12.003 -3.085 348 HD1 TYR 50 1HD TYR 50 -5.944 10.553 -3.211 349 HD2 TYR 50 2HD TYR 50 -2.787 10.221 -6.106 350 HE1 TYR 50 1HE TYR 50 -7.277 8.888 -4.477 351 HE2 TYR 50 2HE TYR 50 -4.120 8.556 -7.370 352 HH TYR 50 HH TYR 50 -6.398 7.854 -7.645 Start of MODEL 13 1 H PHE 5 H PHE 5 -13.844 -16.438 11.161 2 HA PHE 5 HA PHE 5 -13.621 -13.456 11.259 3 1HB PHE 5 2HB PHE 5 -14.109 -15.398 13.414 4 2HB PHE 5 1HB PHE 5 -12.755 -14.316 13.740 5 HD1 PHE 5 1HD PHE 5 -16.363 -14.430 12.839 6 HD2 PHE 5 2HD PHE 5 -13.101 -12.005 14.231 7 HE1 PHE 5 1HE PHE 5 -17.952 -12.606 13.386 8 HE2 PHE 5 2HE PHE 5 -14.690 -10.181 14.777 9 HZ PHE 5 HZ PHE 5 -17.116 -10.482 14.355 10 H GLU 6 H GLU 6 -11.350 -12.872 12.154 11 HA GLU 6 HA GLU 6 -9.011 -12.992 11.829 12 1HB GLU 6 1HB GLU 6 -9.683 -14.884 13.482 13 2HB GLU 6 2HB GLU 6 -9.411 -15.970 12.119 14 1HG GLU 6 2HG GLU 6 -7.154 -14.479 11.976 15 2HG GLU 6 1HG GLU 6 -7.455 -14.403 13.712 16 H ILE 7 H ILE 7 -9.385 -12.438 9.491 17 HA ILE 7 HA ILE 7 -9.553 -14.540 7.492 18 HB ILE 7 HB ILE 7 -9.096 -12.611 5.974 19 1HG1 ILE 7 2HG1 ILE 7 -9.161 -10.507 7.912 20 2HG1 ILE 7 1HG1 ILE 7 -7.845 -11.600 8.338 21 1HG2 ILE 7 1HG2 ILE 7 -11.082 -12.332 8.226 22 2HG2 ILE 7 2HG2 ILE 7 -11.375 -12.814 6.555 23 3HG2 ILE 7 3HG2 ILE 7 -10.999 -11.133 6.936 24 1HD1 ILE 7 1HD1 ILE 7 -8.128 -9.809 6.009 25 2HD1 ILE 7 2HD1 ILE 7 -7.555 -11.430 5.615 26 3HD1 ILE 7 3HD1 ILE 7 -6.669 -10.438 6.774 27 HA PRO 8 HA PRO 8 -5.258 -15.593 7.433 28 1HB PRO 8 1HB PRO 8 -5.118 -16.713 4.941 29 2HB PRO 8 2HB PRO 8 -5.866 -17.530 6.327 30 1HG PRO 8 1HG PRO 8 -7.143 -16.057 4.073 31 2HG PRO 8 2HG PRO 8 -7.656 -17.545 4.880 32 1HD PRO 8 1HD PRO 8 -8.759 -15.092 5.373 33 2HD PRO 8 2HD PRO 8 -8.717 -16.409 6.565 34 H ASP 9 H ASP 9 -3.264 -15.093 6.114 35 HA ASP 9 HA ASP 9 -3.407 -12.372 5.025 36 1HB ASP 9 1HB ASP 9 -0.948 -12.649 5.063 37 2HB ASP 9 2HB ASP 9 -1.661 -13.136 6.596 38 H ASP 10 H ASP 10 -4.842 -14.003 3.303 39 HA ASP 10 HA ASP 10 -3.019 -14.834 1.109 40 1HB ASP 10 1HB ASP 10 -5.516 -15.651 2.186 41 2HB ASP 10 2HB ASP 10 -5.835 -15.079 0.548 42 H VAL 11 H VAL 11 -3.924 -11.912 1.984 43 HA VAL 11 HA VAL 11 -4.412 -11.011 -0.820 44 HB VAL 11 HB VAL 11 -6.566 -11.130 0.324 45 1HG1 VAL 11 1HG1 VAL 11 -6.957 -9.933 2.423 46 2HG1 VAL 11 2HG1 VAL 11 -5.289 -9.358 2.431 47 3HG1 VAL 11 3HG1 VAL 11 -5.631 -11.076 2.634 48 1HG2 VAL 11 1HG2 VAL 11 -5.427 -8.335 0.068 49 2HG2 VAL 11 2HG2 VAL 11 -7.140 -8.656 0.339 50 3HG2 VAL 11 3HG2 VAL 11 -6.357 -9.230 -1.133 51 HA PRO 12 HA PRO 12 -1.171 -8.247 0.484 52 1HB PRO 12 1HB PRO 12 -1.165 -6.612 -1.709 53 2HB PRO 12 2HB PRO 12 -0.453 -8.237 -1.713 54 1HG PRO 12 2HG PRO 12 -3.071 -7.305 -2.780 55 2HG PRO 12 1HG PRO 12 -1.946 -8.501 -3.439 56 1HD PRO 12 2HD PRO 12 -4.239 -9.133 -2.072 57 2HD PRO 12 1HD PRO 12 -2.818 -10.193 -2.175 58 H LEU 13 H LEU 13 -3.955 -6.683 -1.159 59 HA LEU 13 HA LEU 13 -4.261 -4.872 1.191 60 1HB LEU 13 2HB LEU 13 -3.739 -4.122 -1.696 61 2HB LEU 13 1HB LEU 13 -4.442 -2.983 -0.548 62 HG LEU 13 HG LEU 13 -2.361 -3.821 0.931 63 1HD1 LEU 13 1HD1 LEU 13 -0.597 -3.650 -1.249 64 2HD1 LEU 13 2HD1 LEU 13 -1.841 -4.794 -1.754 65 3HD1 LEU 13 3HD1 LEU 13 -0.928 -5.080 -0.273 66 1HD2 LEU 13 1HD2 LEU 13 -2.294 -1.738 -1.273 67 2HD2 LEU 13 2HD2 LEU 13 -1.111 -1.838 0.032 68 3HD2 LEU 13 3HD2 LEU 13 -2.801 -1.489 0.398 69 HA PRO 14 HA PRO 14 -8.525 -5.526 0.340 70 1HB PRO 14 2HB PRO 14 -9.642 -3.187 1.222 71 2HB PRO 14 1HB PRO 14 -9.023 -4.441 2.311 72 1HG PRO 14 1HG PRO 14 -7.777 -1.878 1.464 73 2HG PRO 14 2HG PRO 14 -7.735 -2.686 3.034 74 1HD PRO 14 2HD PRO 14 -5.675 -2.738 1.225 75 2HD PRO 14 1HD PRO 14 -5.952 -3.994 2.451 76 H ALA 15 H ALA 15 -10.517 -4.129 -0.663 77 HA ALA 15 HA ALA 15 -9.785 -3.579 -3.401 78 1HB ALA 15 1HB ALA 15 -12.364 -2.607 -2.291 79 2HB ALA 15 2HB ALA 15 -12.018 -4.320 -2.053 80 3HB ALA 15 3HB ALA 15 -12.061 -3.646 -3.682 81 H GLY 16 H GLY 16 -10.477 -1.460 -4.476 82 1HA GLY 16 1HA GLY 16 -10.328 0.874 -4.679 83 2HA GLY 16 2HA GLY 16 -10.619 0.974 -2.944 84 H TRP 17 H TRP 17 -7.975 -1.036 -3.851 85 HA TRP 17 HA TRP 17 -6.078 1.137 -3.035 86 1HB TRP 17 2HB TRP 17 -6.476 -1.724 -2.355 87 2HB TRP 17 1HB TRP 17 -4.802 -1.183 -2.484 88 HD1 TRP 17 HD TRP 17 -7.912 -0.831 -0.380 89 HE1 TRP 17 1HE TRP 17 -7.358 0.574 1.720 90 HE3 TRP 17 3HE TRP 17 -3.241 0.761 -1.617 91 HZ2 TRP 17 2HZ TRP 17 -5.189 2.166 2.730 92 HZ3 TRP 17 3HZ TRP 17 -1.958 2.212 -0.090 93 HH2 TRP 17 HH TRP 17 -2.912 2.918 2.075 94 H GLU 18 H GLU 18 -4.158 1.376 -4.240 95 HA GLU 18 HA GLU 18 -3.834 -0.444 -6.604 96 1HB GLU 18 1HB GLU 18 -4.337 2.439 -6.430 97 2HB GLU 18 2HB GLU 18 -2.925 2.051 -7.402 98 1HG GLU 18 2HG GLU 18 -4.755 1.992 -8.921 99 2HG GLU 18 1HG GLU 18 -4.388 0.304 -8.569 100 H MET 19 H MET 19 -2.004 -1.535 -5.599 101 HA MET 19 HA MET 19 0.196 -0.048 -4.452 102 1HB MET 19 1HB MET 19 1.368 -2.227 -4.685 103 2HB MET 19 2HB MET 19 -0.171 -2.389 -3.868 104 1HG MET 19 1HG MET 19 -0.911 -2.756 -6.487 105 2HG MET 19 2HG MET 19 0.717 -3.423 -6.499 106 1HE MET 19 1HE MET 19 -2.519 -3.144 -4.648 107 2HE MET 19 2HE MET 19 -1.605 -3.494 -3.184 108 3HE MET 19 3HE MET 19 -2.761 -4.674 -3.795 109 H ALA 20 H ALA 20 1.538 1.161 -5.614 110 HA ALA 20 HA ALA 20 2.487 0.240 -8.263 111 1HB ALA 20 1HB ALA 20 0.957 1.596 -9.266 112 2HB ALA 20 2HB ALA 20 1.861 2.961 -8.619 113 3HB ALA 20 3HB ALA 20 0.492 2.309 -7.724 114 H LYS 21 H LYS 21 3.739 2.976 -8.691 115 HA LYS 21 HA LYS 21 5.535 2.966 -6.304 116 1HB LYS 21 2HB LYS 21 6.350 3.114 -9.219 117 2HB LYS 21 1HB LYS 21 7.447 3.073 -7.840 118 1HG LYS 21 1HG LYS 21 7.435 0.824 -8.074 119 2HG LYS 21 2HG LYS 21 5.797 0.873 -7.427 120 1HD LYS 21 1HD LYS 21 5.750 -0.340 -9.529 121 2HD LYS 21 2HD LYS 21 4.953 1.214 -9.770 122 1HE LYS 21 2HE LYS 21 6.373 1.304 -11.591 123 2HE LYS 21 1HE LYS 21 7.520 1.897 -10.375 124 1HZ LYS 21 1HZ LYS 21 8.369 -0.259 -10.045 125 2HZ LYS 21 2HZ LYS 21 8.250 -0.104 -11.734 126 3HZ LYS 21 3HZ LYS 21 7.085 -0.995 -10.874 127 H THR 22 H THR 22 6.735 4.882 -5.932 128 HA THR 22 HA THR 22 5.887 7.330 -7.410 129 HB THR 22 HB THR 22 4.305 6.956 -5.543 130 HG1 THR 22 1HG THR 22 4.558 9.058 -5.764 131 1HG2 THR 22 1HG2 THR 22 4.968 6.577 -3.343 132 2HG2 THR 22 2HG2 THR 22 6.529 7.359 -3.584 133 3HG2 THR 22 3HG2 THR 22 6.251 5.738 -4.218 134 H SER 23 H SER 23 7.033 9.118 -5.551 135 HA SER 23 HA SER 23 9.155 10.111 -5.157 136 1HB SER 23 2HB SER 23 8.701 7.994 -3.565 137 2HB SER 23 1HB SER 23 10.144 7.401 -4.388 138 HG SER 23 HG SER 23 10.195 8.907 -2.369 139 H SER 24 H SER 24 11.691 8.489 -5.273 140 HA SER 24 HA SER 24 12.094 8.690 -8.207 141 1HB SER 24 1HB SER 24 13.502 9.549 -6.026 142 2HB SER 24 2HB SER 24 14.335 8.036 -6.392 143 HG SER 24 HG SER 24 15.075 9.998 -7.516 144 H GLY 25 H GLY 25 11.619 6.280 -5.793 145 1HA GLY 25 2HA GLY 25 11.604 4.112 -7.598 146 2HA GLY 25 1HA GLY 25 13.220 4.170 -6.895 147 H GLN 26 H GLN 26 9.822 3.605 -6.227 148 HA GLN 26 HA GLN 26 10.384 1.813 -4.041 149 1HB GLN 26 1HB GLN 26 10.712 4.439 -3.363 150 2HB GLN 26 2HB GLN 26 9.008 4.214 -2.975 151 1HG GLN 26 2HG GLN 26 11.147 2.285 -2.049 152 2HG GLN 26 1HG GLN 26 10.669 3.689 -1.096 153 1HE2 GLN 26 1HE2 GLN 26 10.156 1.329 0.155 154 2HE2 GLN 26 2HE2 GLN 26 8.512 0.919 0.076 155 H ARG 27 H ARG 27 8.539 0.539 -3.748 156 HA ARG 27 HA ARG 27 6.185 1.141 -5.369 157 1HB ARG 27 1HB ARG 27 7.293 -1.109 -3.856 158 2HB ARG 27 2HB ARG 27 5.552 -0.966 -3.666 159 1HG ARG 27 2HG ARG 27 5.754 -2.261 -5.616 160 2HG ARG 27 1HG ARG 27 5.512 -0.623 -6.232 161 1HD ARG 27 2HD ARG 27 7.400 -1.102 -7.464 162 2HD ARG 27 1HD ARG 27 8.244 -0.689 -5.959 163 HE ARG 27 HE ARG 27 7.320 -3.442 -5.954 164 1HH1 ARG 27 1HH2 ARG 27 9.814 -1.303 -7.104 165 2HH1 ARG 27 2HH2 ARG 27 10.997 -2.561 -7.212 166 1HH2 ARG 27 1HH1 ARG 27 8.873 -5.058 -6.104 167 2HH2 ARG 27 2HH1 ARG 27 10.469 -4.671 -6.650 168 H TYR 28 H TYR 28 4.578 2.413 -4.699 169 HA TYR 28 HA TYR 28 4.071 2.573 -1.758 170 1HB TYR 28 1HB TYR 28 3.514 4.840 -2.002 171 2HB TYR 28 2HB TYR 28 4.855 4.649 -3.116 172 HD1 TYR 28 1HD TYR 28 2.901 3.087 -5.192 173 HD2 TYR 28 2HD TYR 28 2.800 6.882 -3.183 174 HE1 TYR 28 1HE TYR 28 1.583 4.025 -7.036 175 HE2 TYR 28 2HE TYR 28 1.464 7.804 -5.040 176 HH TYR 28 HH TYR 28 1.314 6.649 -7.941 177 H PHE 29 H PHE 29 1.677 3.204 -1.391 178 HA PHE 29 HA PHE 29 0.030 1.504 -3.207 179 1HB PHE 29 2HB PHE 29 0.160 1.649 -0.174 180 2HB PHE 29 1HB PHE 29 -1.057 0.730 -1.070 181 HD1 PHE 29 1HD PHE 29 -0.550 -1.339 -2.072 182 HD2 PHE 29 2HD PHE 29 2.657 1.106 -0.600 183 HE1 PHE 29 1HE PHE 29 1.046 -3.175 -2.525 184 HE2 PHE 29 2HE PHE 29 4.252 -0.738 -1.050 185 HZ PHE 29 HZ PHE 29 3.448 -2.876 -2.013 186 H LEU 30 H LEU 30 -1.119 3.005 -4.262 187 HA LEU 30 HA LEU 30 -2.016 5.437 -2.936 188 1HB LEU 30 1HB LEU 30 -1.609 4.380 -5.583 189 2HB LEU 30 2HB LEU 30 -3.225 5.068 -5.485 190 HG LEU 30 HG LEU 30 -0.596 6.444 -4.919 191 1HD1 LEU 30 1HD1 LEU 30 -1.167 7.827 -6.764 192 2HD1 LEU 30 2HD1 LEU 30 -2.832 7.244 -6.778 193 3HD1 LEU 30 3HD1 LEU 30 -1.521 6.180 -7.286 194 1HD2 LEU 30 1HD2 LEU 30 -3.405 7.374 -4.350 195 2HD2 LEU 30 2HD2 LEU 30 -2.023 8.461 -4.476 196 3HD2 LEU 30 3HD2 LEU 30 -2.067 7.243 -3.212 197 H ASN 31 H ASN 31 -3.667 5.268 -1.540 198 HA ASN 31 HA ASN 31 -5.746 3.225 -1.753 199 1HB ASN 31 1HB ASN 31 -4.732 4.131 0.360 200 2HB ASN 31 2HB ASN 31 -5.478 5.685 0.004 201 1HD2 ASN 31 1HD2 ASN 31 -6.011 3.880 2.302 202 2HD2 ASN 31 2HD2 ASN 31 -7.654 3.490 2.217 203 H HIS 32 H HIS 32 -7.321 3.514 -3.293 204 HA HIS 32 HA HIS 32 -8.068 6.171 -4.277 205 1HB HIS 32 1HB HIS 32 -8.733 3.297 -4.819 206 2HB HIS 32 2HB HIS 32 -9.804 4.547 -5.453 207 HD1 HIS 32 1HD HIS 32 -9.171 5.188 -7.769 208 HD2 HIS 32 2HD HIS 32 -5.818 4.191 -5.500 209 HE1 HIS 32 1HE HIS 32 -7.165 5.485 -9.286 210 H ILE 33 H ILE 33 -9.037 4.246 -1.630 211 HA ILE 33 HA ILE 33 -11.852 5.139 -1.604 212 HB ILE 33 HB ILE 33 -10.520 4.046 0.849 213 1HG1 ILE 33 1HG1 ILE 33 -10.830 2.476 -1.723 214 2HG1 ILE 33 2HG1 ILE 33 -9.398 2.622 -0.712 215 1HG2 ILE 33 1HG2 ILE 33 -12.944 4.509 0.717 216 2HG2 ILE 33 2HG2 ILE 33 -12.635 2.791 0.968 217 3HG2 ILE 33 3HG2 ILE 33 -13.085 3.381 -0.632 218 1HD1 ILE 33 1HD1 ILE 33 -11.619 0.742 -0.489 219 2HD1 ILE 33 2HD1 ILE 33 -11.311 1.592 1.026 220 3HD1 ILE 33 3HD1 ILE 33 -10.018 0.679 0.249 221 H ASP 34 H ASP 34 -9.073 5.497 0.571 222 HA ASP 34 HA ASP 34 -10.201 8.035 1.639 223 1HB ASP 34 2HB ASP 34 -7.879 6.220 2.345 224 2HB ASP 34 1HB ASP 34 -8.185 7.742 3.183 225 H GLN 35 H GLN 35 -8.539 7.343 -1.075 226 HA GLN 35 HA GLN 35 -6.946 8.464 -2.407 227 1HB GLN 35 2HB GLN 35 -8.002 10.812 -0.807 228 2HB GLN 35 1HB GLN 35 -7.335 10.857 -2.436 229 1HG GLN 35 2HG GLN 35 -9.185 9.536 -3.292 230 2HG GLN 35 1HG GLN 35 -9.814 9.291 -1.662 231 1HE2 GLN 35 1HE2 GLN 35 -11.847 10.377 -2.424 232 2HE2 GLN 35 2HE2 GLN 35 -11.898 12.071 -2.531 233 H THR 36 H THR 36 -5.161 7.404 -1.121 234 HA THR 36 HA THR 36 -3.397 9.504 0.010 235 HB THR 36 HB THR 36 -3.097 7.722 1.996 236 HG1 THR 36 1HG THR 36 -4.905 6.618 2.394 237 1HG2 THR 36 1HG2 THR 36 -5.526 9.461 2.180 238 2HG2 THR 36 2HG2 THR 36 -3.962 10.222 1.881 239 3HG2 THR 36 3HG2 THR 36 -4.208 9.252 3.333 240 H THR 37 H THR 37 -1.167 8.545 0.482 241 HA THR 37 HA THR 37 -0.652 6.158 -1.270 242 HB THR 37 HB THR 37 1.348 7.279 -2.042 243 HG1 THR 37 1HG THR 37 1.946 8.303 -0.157 244 1HG2 THR 37 1HG2 THR 37 -1.253 8.667 -2.216 245 2HG2 THR 37 2HG2 THR 37 -0.145 8.172 -3.494 246 3HG2 THR 37 3HG2 THR 37 0.147 9.663 -2.604 247 H THR 38 H THR 38 -0.335 4.623 0.409 248 HA THR 38 HA THR 38 1.653 5.349 2.526 249 HB THR 38 HB THR 38 -0.655 4.472 3.104 250 HG1 THR 38 1HG THR 38 0.633 4.078 4.731 251 1HG2 THR 38 1HG2 THR 38 -1.223 2.195 2.673 252 2HG2 THR 38 2HG2 THR 38 0.402 1.826 2.102 253 3HG2 THR 38 3HG2 THR 38 -0.657 2.849 1.138 254 H TRP 39 H TRP 39 3.686 4.445 2.387 255 HA TRP 39 HA TRP 39 4.516 2.953 0.092 256 1HB TRP 39 2HB TRP 39 5.870 2.981 2.805 257 2HB TRP 39 1HB TRP 39 6.634 2.832 1.228 258 HD1 TRP 39 HD TRP 39 5.368 5.351 3.716 259 HE1 TRP 39 1HE TRP 39 5.924 7.732 2.902 260 HE3 TRP 39 3HE TRP 39 6.904 4.345 -1.074 261 HZ2 TRP 39 2HZ TRP 39 6.899 9.027 0.572 262 HZ3 TRP 39 3HZ TRP 39 7.652 6.174 -2.543 263 HH2 TRP 39 HH TRP 39 7.646 8.517 -1.738 264 H GLN 40 H GLN 40 3.751 1.911 3.424 265 HA GLN 40 HA GLN 40 4.248 -0.912 2.799 266 1HB GLN 40 1HB GLN 40 2.957 0.482 5.168 267 2HB GLN 40 2HB GLN 40 3.515 -1.191 5.142 268 1HG GLN 40 1HG GLN 40 5.579 -0.496 5.708 269 2HG GLN 40 2HG GLN 40 5.662 0.439 4.215 270 1HE2 GLN 40 1HE2 GLN 40 6.386 2.494 4.839 271 2HE2 GLN 40 2HE2 GLN 40 5.724 3.405 6.108 272 H ASP 41 H ASP 41 2.035 -2.042 4.208 273 HA ASP 41 HA ASP 41 -0.272 -1.356 2.416 274 1HB ASP 41 1HB ASP 41 0.771 -4.071 3.292 275 2HB ASP 41 2HB ASP 41 -0.664 -3.811 2.300 276 HA PRO 42 HA PRO 42 -2.469 -1.183 6.246 277 1HB PRO 42 1HB PRO 42 -5.024 -1.403 5.295 278 2HB PRO 42 2HB PRO 42 -4.060 0.077 5.145 279 1HG PRO 42 2HG PRO 42 -4.640 -2.026 3.122 280 2HG PRO 42 1HG PRO 42 -4.497 -0.277 2.921 281 1HD PRO 42 1HD PRO 42 -2.530 -2.076 2.258 282 2HD PRO 42 2HD PRO 42 -2.232 -0.372 2.658 283 H ARG 43 H ARG 43 -3.887 -3.591 3.984 284 HA ARG 43 HA ARG 43 -4.618 -5.803 4.385 285 1HB ARG 43 1HB ARG 43 -2.011 -5.540 4.992 286 2HB ARG 43 2HB ARG 43 -2.612 -6.003 6.583 287 1HG ARG 43 1HG ARG 43 -3.206 -8.115 5.895 288 2HG ARG 43 2HG ARG 43 -3.613 -7.581 4.264 289 1HD ARG 43 2HD ARG 43 -0.791 -7.877 5.364 290 2HD ARG 43 1HD ARG 43 -1.576 -8.975 4.212 291 HE ARG 43 HE ARG 43 -1.807 -6.312 3.216 292 1HH1 ARG 43 1HH2 ARG 43 0.605 -8.749 3.824 293 2HH1 ARG 43 2HH2 ARG 43 1.645 -8.191 2.560 294 1HH2 ARG 43 1HH1 ARG 43 -0.440 -5.608 1.580 295 2HH2 ARG 43 2HH1 ARG 43 1.060 -6.428 1.297 296 H LYS 44 H LYS 44 -4.867 -7.336 6.631 297 HA LYS 44 HA LYS 44 -6.810 -5.770 8.262 298 1HB LYS 44 1HB LYS 44 -7.267 -7.973 6.965 299 2HB LYS 44 2HB LYS 44 -6.369 -8.758 8.263 300 1HG LYS 44 1HG LYS 44 -8.454 -8.856 9.219 301 2HG LYS 44 2HG LYS 44 -8.027 -7.228 9.744 302 1HD LYS 44 2HD LYS 44 -9.027 -6.855 7.169 303 2HD LYS 44 1HD LYS 44 -10.085 -8.088 7.855 304 1HE LYS 44 2HE LYS 44 -9.673 -6.161 9.904 305 2HE LYS 44 1HE LYS 44 -10.046 -5.262 8.419 306 1HZ LYS 44 1HZ LYS 44 -12.119 -5.898 9.335 307 2HZ LYS 44 2HZ LYS 44 -11.588 -7.482 9.654 308 3HZ LYS 44 3HZ LYS 44 -11.843 -6.975 8.052 309 1H ACE 45 1H ACE 45 7.000 13.842 4.625 310 2H ACE 45 2H ACE 45 5.881 13.905 3.264 311 3H ACE 45 3H ACE 45 6.757 15.354 3.753 312 HA PRO 46 HA PRO 46 8.806 12.771 0.576 313 1HB PRO 46 2HB PRO 46 9.240 10.087 0.873 314 2HB PRO 46 1HB PRO 46 10.444 11.312 1.317 315 1HG PRO 46 2HG PRO 46 8.562 9.794 3.049 316 2HG PRO 46 1HG PRO 46 10.244 10.259 3.345 317 1HD PRO 46 2HD PRO 46 8.116 11.568 4.426 318 2HD PRO 46 1HD PRO 46 9.676 12.347 4.083 319 H LEU 47 H LEU 47 6.373 11.245 2.572 320 HA LEU 47 HA LEU 47 5.045 9.525 0.808 321 1HB LEU 47 2HB LEU 47 4.502 9.889 3.177 322 2HB LEU 47 1HB LEU 47 3.922 11.512 2.805 323 HG LEU 47 HG LEU 47 2.616 9.686 1.037 324 1HD1 LEU 47 1HD2 LEU 47 2.958 7.852 2.503 325 2HD1 LEU 47 2HD2 LEU 47 1.350 8.446 2.915 326 3HD1 LEU 47 3HD2 LEU 47 2.728 8.851 3.938 327 1HD2 LEU 47 1HD1 LEU 47 1.064 10.702 3.309 328 2HD2 LEU 47 2HD1 LEU 47 0.872 11.023 1.586 329 3HD2 LEU 47 3HD1 LEU 47 2.042 11.946 2.531 330 HA PRO 48 HA PRO 48 3.951 12.495 -2.372 331 1HB PRO 48 2HB PRO 48 2.599 10.746 -3.992 332 2HB PRO 48 1HB PRO 48 4.370 10.846 -3.935 333 1HG PRO 48 2HG PRO 48 2.530 8.899 -2.625 334 2HG PRO 48 1HG PRO 48 4.096 8.621 -3.398 335 1HD PRO 48 1HD PRO 48 3.761 8.767 -0.698 336 2HD PRO 48 2HD PRO 48 5.270 9.219 -1.519 337 HA PRO 49 HA PRO 49 -0.166 13.346 -0.911 338 1HB PRO 49 1HB PRO 49 -0.741 15.446 -2.566 339 2HB PRO 49 2HB PRO 49 0.333 15.588 -1.164 340 1HG PRO 49 1HG PRO 49 1.000 15.333 -4.052 341 2HG PRO 49 2HG PRO 49 1.793 16.288 -2.793 342 1HD PRO 49 1HD PRO 49 2.732 13.886 -3.742 343 2HD PRO 49 2HD PRO 49 3.109 14.540 -2.135 344 H TYR 50 H TYR 50 -2.415 13.353 -1.813 345 HA TYR 50 HA TYR 50 -2.744 12.458 -4.613 346 1HB TYR 50 2HB TYR 50 -2.115 10.487 -3.099 347 2HB TYR 50 1HB TYR 50 -3.676 10.724 -2.311 348 HD1 TYR 50 1HD TYR 50 -5.264 9.189 -3.040 349 HD2 TYR 50 2HD TYR 50 -2.476 10.811 -5.870 350 HE1 TYR 50 1HE TYR 50 -6.382 7.929 -4.858 351 HE2 TYR 50 2HE TYR 50 -3.592 9.553 -7.692 352 HH TYR 50 HH TYR 50 -5.856 7.070 -7.088 Start of MODEL 14 1 H PHE 5 H PHE 5 1.452 -20.291 11.703 2 HA PHE 5 HA PHE 5 4.037 -21.562 10.879 3 1HB PHE 5 2HB PHE 5 1.348 -22.262 10.176 4 2HB PHE 5 1HB PHE 5 2.144 -21.618 8.738 5 HD1 PHE 5 1HD PHE 5 2.011 -24.360 11.138 6 HD2 PHE 5 2HD PHE 5 4.279 -22.630 7.927 7 HE1 PHE 5 1HE PHE 5 3.260 -26.486 10.875 8 HE2 PHE 5 2HE PHE 5 5.529 -24.755 7.665 9 HZ PHE 5 HZ PHE 5 5.020 -26.683 9.139 10 H GLU 6 H GLU 6 4.708 -19.207 11.189 11 HA GLU 6 HA GLU 6 5.228 -17.089 10.274 12 1HB GLU 6 1HB GLU 6 5.408 -19.120 8.353 13 2HB GLU 6 2HB GLU 6 4.528 -17.825 7.540 14 1HG GLU 6 2HG GLU 6 6.305 -16.358 7.661 15 2HG GLU 6 1HG GLU 6 6.921 -17.064 9.157 16 H ILE 7 H ILE 7 4.231 -15.364 8.642 17 HA ILE 7 HA ILE 7 1.493 -14.884 9.491 18 HB ILE 7 HB ILE 7 1.797 -12.865 8.062 19 1HG1 ILE 7 1HG1 ILE 7 4.543 -13.171 7.368 20 2HG1 ILE 7 2HG1 ILE 7 3.695 -14.601 6.781 21 1HG2 ILE 7 1HG2 ILE 7 4.212 -13.601 9.745 22 2HG2 ILE 7 2HG2 ILE 7 2.716 -12.888 10.347 23 3HG2 ILE 7 3HG2 ILE 7 3.762 -11.964 9.268 24 1HD1 ILE 7 1HD1 ILE 7 2.586 -13.422 5.194 25 2HD1 ILE 7 2HD1 ILE 7 3.775 -12.154 5.493 26 3HD1 ILE 7 3HD1 ILE 7 2.215 -12.111 6.314 27 HA PRO 8 HA PRO 8 -0.636 -16.773 6.131 28 1HB PRO 8 1HB PRO 8 -2.797 -15.115 5.863 29 2HB PRO 8 2HB PRO 8 -2.615 -16.258 7.208 30 1HG PRO 8 1HG PRO 8 -2.111 -13.322 7.123 31 2HG PRO 8 2HG PRO 8 -2.827 -14.304 8.408 32 1HD PRO 8 1HD PRO 8 -0.242 -13.416 8.438 33 2HD PRO 8 2HD PRO 8 -0.784 -14.891 9.264 34 H ASP 9 H ASP 9 -1.906 -15.875 3.974 35 HA ASP 9 HA ASP 9 -0.469 -13.567 2.788 36 1HB ASP 9 1HB ASP 9 1.000 -15.528 2.493 37 2HB ASP 9 2HB ASP 9 -0.326 -16.412 1.739 38 H ASP 10 H ASP 10 -3.206 -13.740 3.365 39 HA ASP 10 HA ASP 10 -4.805 -14.764 1.198 40 1HB ASP 10 1HB ASP 10 -5.070 -13.098 3.617 41 2HB ASP 10 2HB ASP 10 -6.243 -12.724 2.356 42 H VAL 11 H VAL 11 -4.726 -11.309 2.008 43 HA VAL 11 HA VAL 11 -4.122 -10.702 -0.865 44 HB VAL 11 HB VAL 11 -6.537 -10.583 -0.408 45 1HG1 VAL 11 1HG2 VAL 11 -6.617 -8.316 1.336 46 2HG1 VAL 11 2HG2 VAL 11 -5.613 -9.555 2.091 47 3HG1 VAL 11 3HG2 VAL 11 -7.270 -9.930 1.618 48 1HG2 VAL 11 1HG1 VAL 11 -6.880 -8.152 -0.961 49 2HG2 VAL 11 2HG1 VAL 11 -5.678 -8.949 -1.978 50 3HG2 VAL 11 3HG1 VAL 11 -5.161 -7.895 -0.661 51 HA PRO 12 HA PRO 12 -1.212 -7.929 0.985 52 1HB PRO 12 1HB PRO 12 -0.733 -6.312 -1.169 53 2HB PRO 12 2HB PRO 12 -0.082 -7.955 -1.031 54 1HG PRO 12 2HG PRO 12 -2.428 -6.962 -2.577 55 2HG PRO 12 1HG PRO 12 -1.223 -8.181 -3.015 56 1HD PRO 12 2HD PRO 12 -3.740 -8.775 -2.120 57 2HD PRO 12 1HD PRO 12 -2.343 -9.853 -1.923 58 H LEU 13 H LEU 13 -3.834 -6.502 -0.979 59 HA LEU 13 HA LEU 13 -4.265 -4.482 1.172 60 1HB LEU 13 1HB LEU 13 -3.601 -4.016 -1.741 61 2HB LEU 13 2HB LEU 13 -4.445 -2.794 -0.790 62 HG LEU 13 HG LEU 13 -2.447 -3.358 0.927 63 1HD1 LEU 13 1HD1 LEU 13 -0.590 -3.295 -1.231 64 2HD1 LEU 13 2HD1 LEU 13 -1.685 -4.645 -1.523 65 3HD1 LEU 13 3HD1 LEU 13 -0.786 -4.553 -0.009 66 1HD2 LEU 13 1HD2 LEU 13 -2.886 -1.116 0.225 67 2HD2 LEU 13 2HD2 LEU 13 -2.449 -1.480 -1.445 68 3HD2 LEU 13 3HD2 LEU 13 -1.203 -1.427 -0.199 69 HA PRO 14 HA PRO 14 -8.462 -5.443 0.243 70 1HB PRO 14 2HB PRO 14 -9.708 -3.185 1.159 71 2HB PRO 14 1HB PRO 14 -9.042 -4.432 2.230 72 1HG PRO 14 1HG PRO 14 -7.915 -1.791 1.460 73 2HG PRO 14 2HG PRO 14 -7.858 -2.630 3.014 74 1HD PRO 14 2HD PRO 14 -5.768 -2.537 1.240 75 2HD PRO 14 1HD PRO 14 -6.002 -3.831 2.432 76 H ALA 15 H ALA 15 -10.515 -3.867 -0.620 77 HA ALA 15 HA ALA 15 -9.844 -3.368 -3.395 78 1HB ALA 15 1HB ALA 15 -12.311 -2.623 -1.795 79 2HB ALA 15 2HB ALA 15 -12.014 -4.226 -2.468 80 3HB ALA 15 3HB ALA 15 -12.218 -2.842 -3.542 81 H GLY 16 H GLY 16 -10.493 -1.215 -4.437 82 1HA GLY 16 1HA GLY 16 -10.231 1.108 -4.639 83 2HA GLY 16 2HA GLY 16 -10.516 1.211 -2.903 84 H TRP 17 H TRP 17 -7.954 -0.908 -3.731 85 HA TRP 17 HA TRP 17 -5.975 1.206 -2.957 86 1HB TRP 17 2HB TRP 17 -6.469 -1.639 -2.265 87 2HB TRP 17 1HB TRP 17 -4.779 -1.153 -2.395 88 HD1 TRP 17 HD TRP 17 -7.867 -0.718 -0.277 89 HE1 TRP 17 1HE TRP 17 -7.271 0.668 1.822 90 HE3 TRP 17 3HE TRP 17 -3.164 0.763 -1.537 91 HZ2 TRP 17 2HZ TRP 17 -5.052 2.202 2.828 92 HZ3 TRP 17 3HZ TRP 17 -1.837 2.178 -0.010 93 HH2 TRP 17 HH TRP 17 -2.753 2.897 2.160 94 H GLU 18 H GLU 18 -4.090 1.408 -4.221 95 HA GLU 18 HA GLU 18 -3.850 -0.466 -6.556 96 1HB GLU 18 1HB GLU 18 -4.274 2.433 -6.415 97 2HB GLU 18 2HB GLU 18 -2.911 1.984 -7.433 98 1HG GLU 18 1HG GLU 18 -4.745 1.915 -8.912 99 2HG GLU 18 2HG GLU 18 -4.511 0.226 -8.458 100 H MET 19 H MET 19 -2.026 -1.581 -5.567 101 HA MET 19 HA MET 19 0.243 -0.145 -4.500 102 1HB MET 19 1HB MET 19 1.351 -2.360 -4.763 103 2HB MET 19 2HB MET 19 -0.169 -2.476 -3.906 104 1HG MET 19 1HG MET 19 -0.999 -2.827 -6.495 105 2HG MET 19 2HG MET 19 0.614 -3.523 -6.569 106 1HE MET 19 1HE MET 19 -2.796 -4.716 -3.762 107 2HE MET 19 2HE MET 19 -2.529 -3.180 -4.582 108 3HE MET 19 3HE MET 19 -1.576 -3.588 -3.158 109 H ALA 20 H ALA 20 1.653 0.985 -5.687 110 HA ALA 20 HA ALA 20 2.535 0.032 -8.329 111 1HB ALA 20 1HB ALA 20 0.484 2.072 -7.864 112 2HB ALA 20 2HB ALA 20 0.941 1.284 -9.374 113 3HB ALA 20 3HB ALA 20 1.822 2.704 -8.820 114 H LYS 21 H LYS 21 3.701 2.782 -8.888 115 HA LYS 21 HA LYS 21 5.522 2.896 -6.521 116 1HB LYS 21 1HB LYS 21 7.376 3.178 -8.157 117 2HB LYS 21 2HB LYS 21 6.524 1.651 -8.382 118 1HG LYS 21 1HG LYS 21 5.356 2.461 -10.284 119 2HG LYS 21 2HG LYS 21 5.757 4.139 -9.917 120 1HD LYS 21 2HD LYS 21 7.612 3.970 -11.177 121 2HD LYS 21 1HD LYS 21 8.202 2.676 -10.135 122 1HE LYS 21 1HE LYS 21 7.656 1.068 -11.659 123 2HE LYS 21 2HE LYS 21 6.086 1.819 -12.006 124 1HZ LYS 21 1HZ LYS 21 7.073 3.372 -13.434 125 2HZ LYS 21 2HZ LYS 21 7.852 1.914 -13.831 126 3HZ LYS 21 3HZ LYS 21 8.637 3.062 -12.856 127 H THR 22 H THR 22 6.644 4.864 -6.174 128 HA THR 22 HA THR 22 5.356 7.261 -7.454 129 HB THR 22 HB THR 22 4.405 6.901 -5.261 130 HG1 THR 22 1HG THR 22 5.449 8.745 -4.127 131 1HG2 THR 22 1HG2 THR 22 6.111 5.373 -4.370 132 2HG2 THR 22 2HG2 THR 22 5.837 6.703 -3.244 133 3HG2 THR 22 3HG2 THR 22 7.266 6.703 -4.280 134 H SER 23 H SER 23 6.892 9.163 -6.073 135 HA SER 23 HA SER 23 9.275 9.319 -7.610 136 1HB SER 23 2HB SER 23 7.929 11.088 -6.288 137 2HB SER 23 1HB SER 23 8.866 10.567 -4.888 138 HG SER 23 HG SER 23 9.622 12.344 -6.506 139 H SER 24 H SER 24 11.494 9.600 -6.347 140 HA SER 24 HA SER 24 13.236 8.671 -5.059 141 1HB SER 24 2HB SER 24 10.983 8.429 -3.487 142 2HB SER 24 1HB SER 24 11.551 6.763 -3.590 143 HG SER 24 HG SER 24 13.656 7.617 -3.015 144 H GLY 25 H GLY 25 10.797 6.184 -5.755 145 1HA GLY 25 2HA GLY 25 11.410 4.628 -7.673 146 2HA GLY 25 1HA GLY 25 12.993 4.514 -6.904 147 H GLN 26 H GLN 26 9.860 4.555 -5.244 148 HA GLN 26 HA GLN 26 10.358 1.715 -4.408 149 1HB GLN 26 2HB GLN 26 9.443 4.129 -2.812 150 2HB GLN 26 1HB GLN 26 9.440 2.480 -2.186 151 1HG GLN 26 2HG GLN 26 11.995 3.147 -3.408 152 2HG GLN 26 1HG GLN 26 11.585 4.278 -2.118 153 1HE2 GLN 26 1HE2 GLN 26 13.088 1.333 -2.655 154 2HE2 GLN 26 2HE2 GLN 26 12.906 0.649 -1.112 155 H ARG 27 H ARG 27 8.374 0.523 -3.867 156 HA ARG 27 HA ARG 27 6.123 1.300 -5.580 157 1HB ARG 27 1HB ARG 27 7.139 -1.093 -4.260 158 2HB ARG 27 2HB ARG 27 5.401 -0.924 -4.034 159 1HG ARG 27 2HG ARG 27 5.429 -1.986 -6.091 160 2HG ARG 27 1HG ARG 27 5.459 -0.294 -6.605 161 1HD ARG 27 1HD ARG 27 7.743 -0.379 -7.160 162 2HD ARG 27 2HD ARG 27 8.049 -1.767 -6.098 163 HE ARG 27 HE ARG 27 7.056 -1.905 -8.829 164 1HH1 ARG 27 1HH2 ARG 27 6.901 -3.381 -5.679 165 2HH1 ARG 27 2HH2 ARG 27 6.467 -4.933 -6.307 166 1HH2 ARG 27 1HH1 ARG 27 6.492 -3.929 -9.619 167 2HH2 ARG 27 2HH1 ARG 27 6.237 -5.243 -8.521 168 H TYR 28 H TYR 28 4.577 2.631 -4.847 169 HA TYR 28 HA TYR 28 4.027 2.658 -1.913 170 1HB TYR 28 1HB TYR 28 3.238 4.877 -2.182 171 2HB TYR 28 2HB TYR 28 4.645 4.793 -3.230 172 HD1 TYR 28 1HD TYR 28 2.855 3.023 -5.332 173 HD2 TYR 28 2HD TYR 28 2.473 6.879 -3.474 174 HE1 TYR 28 1HE TYR 28 1.579 3.816 -7.260 175 HE2 TYR 28 2HE TYR 28 1.178 7.655 -5.423 176 HH TYR 28 HH TYR 28 0.914 7.115 -7.786 177 H PHE 29 H PHE 29 1.618 3.225 -1.549 178 HA PHE 29 HA PHE 29 0.008 1.424 -3.288 179 1HB PHE 29 2HB PHE 29 0.200 1.646 -0.265 180 2HB PHE 29 1HB PHE 29 -1.037 0.695 -1.102 181 HD1 PHE 29 1HD PHE 29 -0.527 -1.374 -2.123 182 HD2 PHE 29 2HD PHE 29 2.678 1.105 -0.709 183 HE1 PHE 29 1HE PHE 29 1.079 -3.198 -2.590 184 HE2 PHE 29 2HE PHE 29 4.283 -0.725 -1.173 185 HZ PHE 29 HZ PHE 29 3.486 -2.875 -2.115 186 H LEU 30 H LEU 30 -0.999 2.977 -4.395 187 HA LEU 30 HA LEU 30 -1.891 5.481 -3.328 188 1HB LEU 30 1HB LEU 30 -1.706 4.062 -5.803 189 2HB LEU 30 2HB LEU 30 -3.352 4.667 -5.660 190 HG LEU 30 HG LEU 30 -0.813 6.278 -5.419 191 1HD1 LEU 30 1HD1 LEU 30 -1.664 5.513 -7.711 192 2HD1 LEU 30 2HD1 LEU 30 -1.415 7.245 -7.497 193 3HD1 LEU 30 3HD1 LEU 30 -3.043 6.575 -7.421 194 1HD2 LEU 30 1HD2 LEU 30 -3.425 7.620 -5.584 195 2HD2 LEU 30 2HD2 LEU 30 -1.977 8.064 -4.682 196 3HD2 LEU 30 3HD2 LEU 30 -3.067 6.834 -4.050 197 H ASN 31 H ASN 31 -3.324 5.458 -1.688 198 HA ASN 31 HA ASN 31 -5.424 3.473 -1.363 199 1HB ASN 31 1HB ASN 31 -4.313 4.449 0.538 200 2HB ASN 31 2HB ASN 31 -4.627 6.081 -0.042 201 1HD2 ASN 31 1HD2 ASN 31 -5.577 4.085 2.333 202 2HD2 ASN 31 2HD2 ASN 31 -7.205 4.525 2.483 203 H HIS 32 H HIS 32 -7.107 3.569 -2.853 204 HA HIS 32 HA HIS 32 -8.083 6.155 -3.869 205 1HB HIS 32 1HB HIS 32 -7.911 3.584 -4.828 206 2HB HIS 32 2HB HIS 32 -9.610 3.680 -4.371 207 HD1 HIS 32 1HD HIS 32 -10.792 6.059 -5.271 208 HD2 HIS 32 2HD HIS 32 -7.462 4.635 -7.337 209 HE1 HIS 32 1HE HIS 32 -10.823 7.183 -7.541 210 H ILE 33 H ILE 33 -8.963 3.739 -1.506 211 HA ILE 33 HA ILE 33 -11.681 4.276 -1.043 212 HB ILE 33 HB ILE 33 -11.125 3.527 1.287 213 1HG1 ILE 33 1HG1 ILE 33 -8.272 3.671 0.270 214 2HG1 ILE 33 2HG1 ILE 33 -8.970 4.669 1.544 215 1HG2 ILE 33 1HG2 ILE 33 -9.527 1.855 -0.626 216 2HG2 ILE 33 2HG2 ILE 33 -11.263 2.045 -0.872 217 3HG2 ILE 33 3HG2 ILE 33 -10.657 1.338 0.626 218 1HD1 ILE 33 1HD1 ILE 33 -7.624 2.634 2.316 219 2HD1 ILE 33 2HD1 ILE 33 -8.954 1.654 1.705 220 3HD1 ILE 33 3HD1 ILE 33 -9.236 2.813 3.003 221 H ASP 34 H ASP 34 -8.842 6.007 0.191 222 HA ASP 34 HA ASP 34 -10.631 8.301 0.907 223 1HB ASP 34 2HB ASP 34 -8.589 6.788 2.498 224 2HB ASP 34 1HB ASP 34 -8.793 8.511 2.815 225 H GLN 35 H GLN 35 -8.534 7.513 -1.311 226 HA GLN 35 HA GLN 35 -6.916 8.663 -2.584 227 1HB GLN 35 1HB GLN 35 -8.049 10.997 -1.011 228 2HB GLN 35 2HB GLN 35 -7.212 11.091 -2.561 229 1HG GLN 35 1HG GLN 35 -9.144 10.704 -3.645 230 2HG GLN 35 2HG GLN 35 -9.332 9.175 -2.788 231 1HE2 GLN 35 1HE2 GLN 35 -10.140 12.643 -2.655 232 2HE2 GLN 35 2HE2 GLN 35 -11.376 12.482 -1.503 233 H THR 36 H THR 36 -5.112 7.659 -1.436 234 HA THR 36 HA THR 36 -3.413 9.623 -0.051 235 HB THR 36 HB THR 36 -3.836 7.063 1.434 236 HG1 THR 36 1HG THR 36 -5.708 7.725 2.310 237 1HG2 THR 36 1HG2 THR 36 -2.424 9.402 1.848 238 2HG2 THR 36 2HG2 THR 36 -2.823 8.215 3.091 239 3HG2 THR 36 3HG2 THR 36 -3.857 9.625 2.853 240 H THR 37 H THR 37 -1.337 8.141 0.758 241 HA THR 37 HA THR 37 -0.813 5.942 -1.158 242 HB THR 37 HB THR 37 1.167 7.103 -2.074 243 HG1 THR 37 1HG THR 37 0.246 9.136 -0.337 244 1HG2 THR 37 1HG2 THR 37 -1.146 7.344 -3.078 245 2HG2 THR 37 2HG2 THR 37 -0.001 8.613 -3.505 246 3HG2 THR 37 3HG2 THR 37 -1.241 8.915 -2.289 247 H THR 38 H THR 38 0.041 4.415 0.183 248 HA THR 38 HA THR 38 1.989 5.348 2.280 249 HB THR 38 HB THR 38 -0.159 4.334 3.083 250 HG1 THR 38 1HG THR 38 2.238 2.883 3.486 251 1HG2 THR 38 1HG2 THR 38 -0.592 1.969 2.684 252 2HG2 THR 38 2HG2 THR 38 0.882 1.834 1.724 253 3HG2 THR 38 3HG2 THR 38 -0.463 2.811 1.142 254 H TRP 39 H TRP 39 3.898 3.942 2.557 255 HA TRP 39 HA TRP 39 4.704 2.695 -0.009 256 1HB TRP 39 1HB TRP 39 6.316 2.918 2.547 257 2HB TRP 39 2HB TRP 39 6.917 2.812 0.897 258 HD1 TRP 39 HD TRP 39 5.249 5.249 3.331 259 HE1 TRP 39 1HE TRP 39 5.659 7.656 2.506 260 HE3 TRP 39 3HE TRP 39 7.423 4.295 -1.211 261 HZ2 TRP 39 2HZ TRP 39 6.763 8.993 0.255 262 HZ3 TRP 39 3HZ TRP 39 8.151 6.160 -2.655 263 HH2 TRP 39 HH TRP 39 7.818 8.509 -1.938 264 H GLN 40 H GLN 40 4.220 1.777 3.398 265 HA GLN 40 HA GLN 40 3.463 -0.927 2.730 266 1HB GLN 40 1HB GLN 40 6.033 -0.677 2.304 267 2HB GLN 40 2HB GLN 40 6.158 -0.718 4.064 268 1HG GLN 40 2HG GLN 40 4.391 -2.806 3.381 269 2HG GLN 40 1HG GLN 40 5.717 -2.907 2.222 270 1HE2 GLN 40 1HE2 GLN 40 6.880 -4.674 3.136 271 2HE2 GLN 40 2HE2 GLN 40 7.544 -4.646 4.696 272 H ASP 41 H ASP 41 2.261 -1.641 4.459 273 HA ASP 41 HA ASP 41 3.016 -1.338 7.214 274 1HB ASP 41 1HB ASP 41 1.751 0.916 5.896 275 2HB ASP 41 2HB ASP 41 0.750 0.337 7.226 276 HA PRO 42 HA PRO 42 -1.498 -2.872 7.076 277 1HB PRO 42 1HB PRO 42 -2.895 -2.685 4.730 278 2HB PRO 42 2HB PRO 42 -2.878 -1.399 5.950 279 1HG PRO 42 1HG PRO 42 -1.345 -1.625 3.404 280 2HG PRO 42 2HG PRO 42 -2.099 -0.205 4.143 281 1HD PRO 42 1HD PRO 42 0.575 -0.737 4.268 282 2HD PRO 42 2HD PRO 42 -0.296 0.197 5.501 283 H ARG 43 H ARG 43 -1.795 -5.087 6.854 284 HA ARG 43 HA ARG 43 -1.383 -7.285 6.085 285 1HB ARG 43 1HB ARG 43 -1.846 -5.555 3.677 286 2HB ARG 43 2HB ARG 43 -1.388 -7.241 3.435 287 1HG ARG 43 1HG ARG 43 -3.610 -6.512 5.337 288 2HG ARG 43 2HG ARG 43 -3.922 -6.662 3.607 289 1HD ARG 43 2HD ARG 43 -4.153 -8.895 3.982 290 2HD ARG 43 1HD ARG 43 -2.399 -8.935 4.246 291 HE ARG 43 HE ARG 43 -2.849 -9.140 6.555 292 1HH1 ARG 43 1HH2 ARG 43 -5.554 -7.688 4.915 293 2HH1 ARG 43 2HH2 ARG 43 -6.525 -7.621 6.344 294 1HH2 ARG 43 1HH1 ARG 43 -4.128 -9.042 8.396 295 2HH2 ARG 43 2HH1 ARG 43 -5.727 -8.381 8.301 296 H LYS 44 H LYS 44 0.203 -8.519 4.451 297 HA LYS 44 HA LYS 44 2.887 -7.930 5.230 298 1HB LYS 44 2HB LYS 44 3.411 -9.710 3.599 299 2HB LYS 44 1HB LYS 44 1.993 -10.141 4.554 300 1HG LYS 44 1HG LYS 44 1.206 -10.605 2.421 301 2HG LYS 44 2HG LYS 44 0.710 -8.919 2.577 302 1HD LYS 44 1HD LYS 44 2.294 -8.173 1.091 303 2HD LYS 44 2HD LYS 44 3.463 -9.410 1.556 304 1HE LYS 44 2HE LYS 44 1.969 -11.110 0.387 305 2HE LYS 44 1HE LYS 44 1.055 -9.735 -0.264 306 1HZ LYS 44 1HZ LYS 44 3.934 -10.362 -0.625 307 2HZ LYS 44 2HZ LYS 44 3.299 -8.818 -0.943 308 3HZ LYS 44 3HZ LYS 44 2.753 -10.163 -1.826 309 1H ACE 45 1H ACE 45 6.242 14.856 1.199 310 2H ACE 45 2H ACE 45 7.236 16.228 0.709 311 3H ACE 45 3H ACE 45 7.546 15.420 2.245 312 HA PRO 46 HA PRO 46 8.881 12.246 -0.812 313 1HB PRO 46 2HB PRO 46 8.889 9.946 0.666 314 2HB PRO 46 1HB PRO 46 10.266 11.066 0.616 315 1HG PRO 46 2HG PRO 46 8.162 10.748 2.692 316 2HG PRO 46 1HG PRO 46 9.894 11.066 2.877 317 1HD PRO 46 2HD PRO 46 7.982 12.991 3.108 318 2HD PRO 46 1HD PRO 46 9.646 13.319 2.582 319 H LEU 47 H LEU 47 6.496 11.337 1.709 320 HA LEU 47 HA LEU 47 4.910 9.556 0.225 321 1HB LEU 47 1HB LEU 47 4.700 10.024 2.627 322 2HB LEU 47 2HB LEU 47 4.122 11.651 2.273 323 HG LEU 47 HG LEU 47 2.514 9.868 0.759 324 1HD1 LEU 47 1HD2 LEU 47 1.532 8.592 2.761 325 2HD1 LEU 47 2HD2 LEU 47 3.034 8.976 3.601 326 3HD1 LEU 47 3HD2 LEU 47 3.071 8.003 2.131 327 1HD2 LEU 47 1HD1 LEU 47 1.303 11.668 1.453 328 2HD2 LEU 47 2HD1 LEU 47 2.255 11.858 2.926 329 3HD2 LEU 47 3HD1 LEU 47 0.953 10.669 2.864 330 HA PRO 48 HA PRO 48 3.484 12.464 -2.892 331 1HB PRO 48 2HB PRO 48 1.962 10.675 -4.305 332 2HB PRO 48 1HB PRO 48 3.726 10.784 -4.458 333 1HG PRO 48 2HG PRO 48 2.066 8.861 -2.899 334 2HG PRO 48 1HG PRO 48 3.529 8.570 -3.849 335 1HD PRO 48 2HD PRO 48 3.526 8.769 -1.134 336 2HD PRO 48 1HD PRO 48 4.919 9.220 -2.140 337 HA PRO 49 HA PRO 49 -0.374 13.157 -0.666 338 1HB PRO 49 1HB PRO 49 -0.901 15.621 -1.741 339 2HB PRO 49 2HB PRO 49 0.255 15.369 -0.420 340 1HG PRO 49 2HG PRO 49 0.752 15.726 -3.339 341 2HG PRO 49 1HG PRO 49 1.647 16.376 -1.956 342 1HD PRO 49 1HD PRO 49 2.481 14.223 -3.400 343 2HD PRO 49 2HD PRO 49 2.864 14.448 -1.680 344 H TYR 50 H TYR 50 -1.841 11.724 -1.619 345 HA TYR 50 HA TYR 50 -2.764 12.269 -4.404 346 1HB TYR 50 2HB TYR 50 -1.951 10.015 -3.735 347 2HB TYR 50 1HB TYR 50 -3.226 9.935 -2.519 348 HD1 TYR 50 1HD TYR 50 -5.026 8.608 -3.147 349 HD2 TYR 50 2HD TYR 50 -3.014 10.954 -6.131 350 HE1 TYR 50 1HE TYR 50 -6.616 7.787 -4.865 351 HE2 TYR 50 2HE TYR 50 -4.604 10.133 -7.848 352 HH TYR 50 HH TYR 50 -7.233 9.149 -7.598 Start of MODEL 15 1 H PHE 5 H PHE 5 0.297 -10.735 19.541 2 HA PHE 5 HA PHE 5 -2.373 -10.892 18.215 3 1HB PHE 5 2HB PHE 5 -3.358 -9.775 20.195 4 2HB PHE 5 1HB PHE 5 -2.644 -11.327 20.632 5 HD1 PHE 5 1HD PHE 5 -0.345 -11.388 21.671 6 HD2 PHE 5 2HD PHE 5 -2.529 -7.731 21.104 7 HE1 PHE 5 1HE PHE 5 1.136 -10.250 23.304 8 HE2 PHE 5 2HE PHE 5 -1.047 -6.595 22.736 9 HZ PHE 5 HZ PHE 5 0.785 -7.853 23.836 10 H GLU 6 H GLU 6 -0.109 -9.685 17.093 11 HA GLU 6 HA GLU 6 -0.617 -6.757 17.525 12 1HB GLU 6 1HB GLU 6 1.637 -7.715 18.144 13 2HB GLU 6 2HB GLU 6 1.856 -8.144 16.448 14 1HG GLU 6 2HG GLU 6 2.841 -6.064 16.396 15 2HG GLU 6 1HG GLU 6 1.171 -5.562 16.137 16 H ILE 7 H ILE 7 -2.441 -7.672 15.860 17 HA ILE 7 HA ILE 7 -3.261 -7.604 13.643 18 HB ILE 7 HB ILE 7 -0.831 -5.794 13.428 19 1HG1 ILE 7 2HG1 ILE 7 -3.718 -5.196 14.154 20 2HG1 ILE 7 1HG1 ILE 7 -2.357 -5.180 15.274 21 1HG2 ILE 7 1HG2 ILE 7 -3.006 -4.907 11.840 22 2HG2 ILE 7 2HG2 ILE 7 -2.811 -6.629 11.507 23 3HG2 ILE 7 3HG2 ILE 7 -1.453 -5.527 11.281 24 1HD1 ILE 7 1HD1 ILE 7 -3.022 -3.262 13.068 25 2HD1 ILE 7 2HD1 ILE 7 -1.329 -3.507 13.497 26 3HD1 ILE 7 3HD1 ILE 7 -2.471 -2.927 14.710 27 HA PRO 8 HA PRO 8 -0.296 -10.749 12.151 28 1HB PRO 8 1HB PRO 8 -2.205 -12.408 11.106 29 2HB PRO 8 2HB PRO 8 -1.734 -12.432 12.815 30 1HG PRO 8 1HG PRO 8 -4.103 -11.180 11.513 31 2HG PRO 8 2HG PRO 8 -3.986 -12.026 13.061 32 1HD PRO 8 1HD PRO 8 -4.066 -9.305 12.818 33 2HD PRO 8 2HD PRO 8 -3.289 -10.149 14.173 34 H ASP 9 H ASP 9 -2.892 -9.003 10.581 35 HA ASP 9 HA ASP 9 -3.234 -8.368 8.331 36 1HB ASP 9 2HB ASP 9 -1.217 -7.155 9.154 37 2HB ASP 9 1HB ASP 9 -0.210 -8.441 8.493 38 H ASP 10 H ASP 10 -4.022 -10.640 7.824 39 HA ASP 10 HA ASP 10 -2.090 -12.406 6.447 40 1HB ASP 10 1HB ASP 10 -4.021 -13.040 8.055 41 2HB ASP 10 2HB ASP 10 -5.084 -12.735 6.682 42 H VAL 11 H VAL 11 -5.040 -10.543 5.660 43 HA VAL 11 HA VAL 11 -4.823 -11.172 2.800 44 HB VAL 11 HB VAL 11 -6.563 -9.288 4.424 45 1HG1 VAL 11 1HG2 VAL 11 -6.270 -8.770 1.929 46 2HG1 VAL 11 2HG2 VAL 11 -7.925 -9.023 2.485 47 3HG1 VAL 11 3HG2 VAL 11 -7.077 -10.309 1.624 48 1HG2 VAL 11 1HG1 VAL 11 -7.219 -11.983 3.204 49 2HG2 VAL 11 2HG1 VAL 11 -8.229 -11.031 4.291 50 3HG2 VAL 11 3HG1 VAL 11 -6.741 -11.767 4.887 51 HA PRO 12 HA PRO 12 -2.192 -7.740 1.863 52 1HB PRO 12 2HB PRO 12 -2.754 -7.485 -0.808 53 2HB PRO 12 1HB PRO 12 -1.752 -8.790 -0.154 54 1HG PRO 12 2HG PRO 12 -4.622 -8.806 -0.952 55 2HG PRO 12 1HG PRO 12 -3.373 -10.031 -1.218 56 1HD PRO 12 1HD PRO 12 -5.259 -10.214 0.742 57 2HD PRO 12 2HD PRO 12 -3.642 -10.936 0.878 58 H LEU 13 H LEU 13 -2.820 -5.750 -0.075 59 HA LEU 13 HA LEU 13 -4.419 -3.926 1.398 60 1HB LEU 13 2HB LEU 13 -3.682 -4.084 -1.544 61 2HB LEU 13 1HB LEU 13 -4.326 -2.641 -0.758 62 HG LEU 13 HG LEU 13 -2.263 -3.377 0.929 63 1HD1 LEU 13 1HD1 LEU 13 -0.766 -4.632 -0.187 64 2HD1 LEU 13 2HD1 LEU 13 -0.616 -3.355 -1.392 65 3HD1 LEU 13 3HD1 LEU 13 -1.808 -4.637 -1.610 66 1HD2 LEU 13 1HD2 LEU 13 -2.736 -1.098 0.237 67 2HD2 LEU 13 2HD2 LEU 13 -2.279 -1.466 -1.426 68 3HD2 LEU 13 3HD2 LEU 13 -1.055 -1.460 -0.155 69 HA PRO 14 HA PRO 14 -8.473 -5.387 0.344 70 1HB PRO 14 2HB PRO 14 -9.910 -3.177 1.082 71 2HB PRO 14 1HB PRO 14 -9.224 -4.323 2.250 72 1HG PRO 14 2HG PRO 14 -8.227 -1.649 1.397 73 2HG PRO 14 1HG PRO 14 -8.212 -2.400 2.999 74 1HD PRO 14 2HD PRO 14 -6.028 -2.265 1.346 75 2HD PRO 14 1HD PRO 14 -6.252 -3.509 2.592 76 H ALA 15 H ALA 15 -10.562 -3.816 -0.634 77 HA ALA 15 HA ALA 15 -9.792 -3.455 -3.416 78 1HB ALA 15 1HB ALA 15 -12.231 -2.691 -3.515 79 2HB ALA 15 2HB ALA 15 -12.288 -2.963 -1.772 80 3HB ALA 15 3HB ALA 15 -11.966 -4.309 -2.864 81 H GLY 16 H GLY 16 -10.519 -1.327 -4.545 82 1HA GLY 16 1HA GLY 16 -10.262 0.991 -4.814 83 2HA GLY 16 2HA GLY 16 -10.575 1.141 -3.084 84 H TRP 17 H TRP 17 -7.982 -0.977 -3.824 85 HA TRP 17 HA TRP 17 -6.035 1.155 -3.030 86 1HB TRP 17 2HB TRP 17 -6.518 -1.698 -2.374 87 2HB TRP 17 1HB TRP 17 -4.825 -1.217 -2.508 88 HD1 TRP 17 HD TRP 17 -7.900 -0.787 -0.368 89 HE1 TRP 17 1HE TRP 17 -7.285 0.571 1.742 90 HE3 TRP 17 3HE TRP 17 -3.196 0.682 -1.640 91 HZ2 TRP 17 2HZ TRP 17 -5.054 2.083 2.748 92 HZ3 TRP 17 3HZ TRP 17 -1.853 2.077 -0.109 93 HH2 TRP 17 HH TRP 17 -2.760 2.778 2.078 94 H GLU 18 H GLU 18 -4.072 1.321 -4.216 95 HA GLU 18 HA GLU 18 -3.808 -0.486 -6.595 96 1HB GLU 18 1HB GLU 18 -4.328 2.389 -6.435 97 2HB GLU 18 2HB GLU 18 -2.915 2.014 -7.415 98 1HG GLU 18 1HG GLU 18 -4.776 1.940 -8.910 99 2HG GLU 18 2HG GLU 18 -4.351 0.259 -8.583 100 H MET 19 H MET 19 -1.966 -1.570 -5.591 101 HA MET 19 HA MET 19 0.263 -0.107 -4.491 102 1HB MET 19 1HB MET 19 1.428 -2.286 -4.814 103 2HB MET 19 2HB MET 19 -0.095 -2.469 -3.971 104 1HG MET 19 1HG MET 19 -0.904 -2.757 -6.571 105 2HG MET 19 2HG MET 19 0.730 -3.401 -6.667 106 1HE MET 19 1HE MET 19 -2.441 -3.233 -4.705 107 2HE MET 19 2HE MET 19 -1.486 -3.635 -3.284 108 3HE MET 19 3HE MET 19 -2.648 -4.798 -3.912 109 H ALA 20 H ALA 20 1.673 1.080 -5.640 110 HA ALA 20 HA ALA 20 2.509 0.237 -8.345 111 1HB ALA 20 1HB ALA 20 1.856 2.948 -8.663 112 2HB ALA 20 2HB ALA 20 0.523 2.300 -7.711 113 3HB ALA 20 3HB ALA 20 0.920 1.585 -9.274 114 H LYS 21 H LYS 21 3.732 2.949 -8.799 115 HA LYS 21 HA LYS 21 5.602 2.932 -6.471 116 1HB LYS 21 1HB LYS 21 7.438 3.194 -8.075 117 2HB LYS 21 2HB LYS 21 6.478 1.779 -8.504 118 1HG LYS 21 1HG LYS 21 5.159 3.362 -10.051 119 2HG LYS 21 2HG LYS 21 6.480 4.503 -9.812 120 1HD LYS 21 2HD LYS 21 6.762 1.673 -10.869 121 2HD LYS 21 1HD LYS 21 6.851 3.145 -11.838 122 1HE LYS 21 1HE LYS 21 8.808 3.890 -10.484 123 2HE LYS 21 2HE LYS 21 8.740 2.362 -9.586 124 1HZ LYS 21 1HZ LYS 21 9.052 1.139 -11.590 125 2HZ LYS 21 2HZ LYS 21 10.255 2.339 -11.564 126 3HZ LYS 21 3HZ LYS 21 8.885 2.526 -12.550 127 H THR 22 H THR 22 6.807 4.908 -6.128 128 HA THR 22 HA THR 22 5.338 7.313 -7.190 129 HB THR 22 HB THR 22 4.611 7.095 -4.967 130 HG1 THR 22 1HG THR 22 6.951 8.610 -4.569 131 1HG2 THR 22 1HG2 THR 22 6.207 5.263 -4.343 132 2HG2 THR 22 2HG2 THR 22 6.029 6.476 -3.077 133 3HG2 THR 22 3HG2 THR 22 7.459 6.483 -4.107 134 H SER 23 H SER 23 6.727 9.366 -6.529 135 HA SER 23 HA SER 23 9.185 9.232 -8.036 136 1HB SER 23 2HB SER 23 8.129 11.344 -6.128 137 2HB SER 23 1HB SER 23 9.320 11.599 -7.404 138 HG SER 23 HG SER 23 7.224 12.185 -8.076 139 H SER 24 H SER 24 10.496 7.645 -6.921 140 HA SER 24 HA SER 24 12.331 8.684 -4.996 141 1HB SER 24 1HB SER 24 9.828 7.459 -4.014 142 2HB SER 24 2HB SER 24 11.291 6.838 -3.251 143 HG SER 24 HG SER 24 10.408 9.521 -3.415 144 H GLY 25 H GLY 25 10.722 5.844 -6.299 145 1HA GLY 25 1HA GLY 25 12.093 4.213 -7.565 146 2HA GLY 25 2HA GLY 25 13.369 4.463 -6.371 147 H GLN 26 H GLN 26 10.035 4.260 -5.364 148 HA GLN 26 HA GLN 26 10.440 1.436 -4.474 149 1HB GLN 26 2HB GLN 26 9.725 3.872 -2.819 150 2HB GLN 26 1HB GLN 26 9.523 2.220 -2.235 151 1HG GLN 26 2HG GLN 26 12.116 2.258 -3.264 152 2HG GLN 26 1HG GLN 26 11.955 3.820 -2.461 153 1HE2 GLN 26 1HE2 GLN 26 13.048 0.807 -1.816 154 2HE2 GLN 26 2HE2 GLN 26 12.646 0.675 -0.171 155 H ARG 27 H ARG 27 8.417 0.343 -3.969 156 HA ARG 27 HA ARG 27 6.180 1.284 -5.620 157 1HB ARG 27 1HB ARG 27 7.133 -1.204 -4.433 158 2HB ARG 27 2HB ARG 27 5.403 -0.988 -4.172 159 1HG ARG 27 2HG ARG 27 5.378 -1.959 -6.279 160 2HG ARG 27 1HG ARG 27 5.434 -0.245 -6.708 161 1HD ARG 27 1HD ARG 27 7.192 -1.054 -8.019 162 2HD ARG 27 2HD ARG 27 8.079 -0.684 -6.528 163 HE ARG 27 HE ARG 27 7.017 -3.277 -6.203 164 1HH1 ARG 27 1HH2 ARG 27 9.233 -1.634 -8.326 165 2HH1 ARG 27 2HH2 ARG 27 10.168 -3.056 -8.632 166 1HH2 ARG 27 1HH1 ARG 27 8.247 -5.109 -6.615 167 2HH2 ARG 27 2HH1 ARG 27 9.615 -5.010 -7.671 168 H TYR 28 H TYR 28 4.675 2.605 -4.798 169 HA TYR 28 HA TYR 28 4.176 2.514 -1.857 170 1HB TYR 28 1HB TYR 28 3.489 4.771 -2.010 171 2HB TYR 28 2HB TYR 28 4.866 4.675 -3.091 172 HD1 TYR 28 1HD TYR 28 2.968 3.088 -5.250 173 HD2 TYR 28 2HD TYR 28 2.791 6.841 -3.168 174 HE1 TYR 28 1HE TYR 28 1.650 4.042 -7.086 175 HE2 TYR 28 2HE TYR 28 1.456 7.783 -5.013 176 HH TYR 28 HH TYR 28 1.154 7.331 -7.477 177 H PHE 29 H PHE 29 1.752 3.145 -1.446 178 HA PHE 29 HA PHE 29 0.135 1.412 -3.255 179 1HB PHE 29 2HB PHE 29 0.283 1.581 -0.231 180 2HB PHE 29 1HB PHE 29 -0.954 0.661 -1.101 181 HD1 PHE 29 1HD PHE 29 -0.452 -1.391 -2.165 182 HD2 PHE 29 2HD PHE 29 2.762 1.027 -0.664 183 HE1 PHE 29 1HE PHE 29 1.141 -3.215 -2.668 184 HE2 PHE 29 2HE PHE 29 4.355 -0.805 -1.165 185 HZ PHE 29 HZ PHE 29 3.545 -2.923 -2.166 186 H LEU 30 H LEU 30 -0.882 2.921 -4.361 187 HA LEU 30 HA LEU 30 -1.842 5.425 -3.332 188 1HB LEU 30 1HB LEU 30 -1.304 4.231 -5.742 189 2HB LEU 30 2HB LEU 30 -3.054 4.218 -5.751 190 HG LEU 30 HG LEU 30 -3.164 6.604 -5.540 191 1HD1 LEU 30 1HD2 LEU 30 -0.510 6.283 -4.418 192 2HD1 LEU 30 2HD2 LEU 30 -1.601 7.665 -4.328 193 3HD1 LEU 30 3HD2 LEU 30 -0.503 7.501 -5.694 194 1HD2 LEU 30 1HD1 LEU 30 -1.301 5.431 -7.540 195 2HD2 LEU 30 2HD1 LEU 30 -1.367 7.189 -7.440 196 3HD2 LEU 30 3HD1 LEU 30 -2.832 6.271 -7.789 197 H ASN 31 H ASN 31 -3.279 5.330 -1.708 198 HA ASN 31 HA ASN 31 -5.414 3.358 -1.504 199 1HB ASN 31 1HB ASN 31 -4.329 4.201 0.468 200 2HB ASN 31 2HB ASN 31 -4.553 5.871 -0.041 201 1HD2 ASN 31 1HD2 ASN 31 -5.592 3.950 2.292 202 2HD2 ASN 31 2HD2 ASN 31 -7.220 4.400 2.411 203 H HIS 32 H HIS 32 -7.177 3.550 -2.855 204 HA HIS 32 HA HIS 32 -8.029 6.210 -3.828 205 1HB HIS 32 1HB HIS 32 -7.952 3.636 -4.854 206 2HB HIS 32 2HB HIS 32 -9.659 3.848 -4.464 207 HD1 HIS 32 1HD HIS 32 -10.593 6.362 -5.328 208 HD2 HIS 32 2HD HIS 32 -7.347 4.680 -7.331 209 HE1 HIS 32 1HE HIS 32 -10.451 7.531 -7.571 210 H ILE 33 H ILE 33 -8.977 3.732 -1.566 211 HA ILE 33 HA ILE 33 -11.682 4.317 -1.083 212 HB ILE 33 HB ILE 33 -11.143 3.463 1.217 213 1HG1 ILE 33 1HG1 ILE 33 -8.290 3.544 0.200 214 2HG1 ILE 33 2HG1 ILE 33 -8.952 4.542 1.491 215 1HG2 ILE 33 1HG2 ILE 33 -10.338 1.269 0.457 216 2HG2 ILE 33 2HG2 ILE 33 -9.797 1.988 -1.060 217 3HG2 ILE 33 3HG2 ILE 33 -11.519 1.923 -0.678 218 1HD1 ILE 33 1HD1 ILE 33 -9.017 1.524 1.573 219 2HD1 ILE 33 2HD1 ILE 33 -9.328 2.649 2.896 220 3HD1 ILE 33 3HD1 ILE 33 -7.696 2.472 2.256 221 H ASP 34 H ASP 34 -8.797 5.932 0.201 222 HA ASP 34 HA ASP 34 -10.511 8.262 0.966 223 1HB ASP 34 2HB ASP 34 -9.616 6.449 2.766 224 2HB ASP 34 1HB ASP 34 -8.221 7.526 2.718 225 H GLN 35 H GLN 35 -8.796 7.876 -1.354 226 HA GLN 35 HA GLN 35 -6.883 8.750 -2.453 227 1HB GLN 35 1HB GLN 35 -7.013 11.283 -2.269 228 2HB GLN 35 2HB GLN 35 -8.518 10.471 -2.688 229 1HG GLN 35 2HG GLN 35 -9.336 10.672 -0.424 230 2HG GLN 35 1HG GLN 35 -7.776 11.269 0.140 231 1HE2 GLN 35 1HE2 GLN 35 -7.436 13.516 0.034 232 2HE2 GLN 35 2HE2 GLN 35 -8.473 14.602 -0.755 233 H THR 36 H THR 36 -5.059 7.814 -1.410 234 HA THR 36 HA THR 36 -3.338 9.713 -0.002 235 HB THR 36 HB THR 36 -3.235 7.827 1.924 236 HG1 THR 36 1HG THR 36 -5.445 7.218 2.316 237 1HG2 THR 36 1HG2 THR 36 -5.546 9.542 2.397 238 2HG2 THR 36 2HG2 THR 36 -4.198 10.427 1.681 239 3HG2 THR 36 3HG2 THR 36 -3.970 9.542 3.189 240 H THR 37 H THR 37 -1.178 8.566 0.553 241 HA THR 37 HA THR 37 -0.775 6.150 -1.183 242 HB THR 37 HB THR 37 1.224 7.151 -2.086 243 HG1 THR 37 1HG THR 37 0.730 9.407 -0.457 244 1HG2 THR 37 1HG2 THR 37 -0.281 9.636 -2.274 245 2HG2 THR 37 2HG2 THR 37 -1.307 8.224 -2.513 246 3HG2 THR 37 3HG2 THR 37 0.112 8.463 -3.531 247 H THR 38 H THR 38 -0.039 4.541 0.156 248 HA THR 38 HA THR 38 1.839 5.342 2.364 249 HB THR 38 HB THR 38 -0.395 4.527 3.106 250 HG1 THR 38 1HG THR 38 0.915 3.894 4.623 251 1HG2 THR 38 1HG2 THR 38 -1.015 2.186 2.672 252 2HG2 THR 38 2HG2 THR 38 0.419 1.990 1.666 253 3HG2 THR 38 3HG2 THR 38 -0.865 3.090 1.167 254 H TRP 39 H TRP 39 3.831 4.329 2.300 255 HA TRP 39 HA TRP 39 4.658 2.854 -0.008 256 1HB TRP 39 1HB TRP 39 5.918 2.854 2.755 257 2HB TRP 39 2HB TRP 39 6.738 2.596 1.220 258 HD1 TRP 39 HD TRP 39 5.420 5.305 3.503 259 HE1 TRP 39 1HE TRP 39 6.176 7.610 2.625 260 HE3 TRP 39 3HE TRP 39 7.316 3.962 -1.071 261 HZ2 TRP 39 2HZ TRP 39 7.420 8.720 0.330 262 HZ3 TRP 39 3HZ TRP 39 8.291 5.671 -2.559 263 HH2 TRP 39 HH TRP 39 8.343 8.051 -1.873 264 H GLN 40 H GLN 40 3.446 1.836 3.153 265 HA GLN 40 HA GLN 40 2.729 -0.793 2.180 266 1HB GLN 40 1HB GLN 40 5.346 -0.648 2.479 267 2HB GLN 40 2HB GLN 40 4.965 -0.835 4.190 268 1HG GLN 40 2HG GLN 40 3.416 -2.722 2.667 269 2HG GLN 40 1HG GLN 40 5.114 -2.872 2.219 270 1HE2 GLN 40 1HE2 GLN 40 6.663 -2.896 4.241 271 2HE2 GLN 40 2HE2 GLN 40 6.125 -3.786 5.583 272 H ASP 41 H ASP 41 2.455 -2.263 4.381 273 HA ASP 41 HA ASP 41 1.142 -2.489 6.334 274 1HB ASP 41 1HB ASP 41 3.310 -1.087 6.903 275 2HB ASP 41 2HB ASP 41 2.154 0.225 7.125 276 HA PRO 42 HA PRO 42 -1.767 0.869 4.691 277 1HB PRO 42 1HB PRO 42 -3.350 -0.675 3.081 278 2HB PRO 42 2HB PRO 42 -1.904 0.165 2.493 279 1HG PRO 42 2HG PRO 42 -2.275 -2.697 3.218 280 2HG PRO 42 1HG PRO 42 -1.326 -1.979 1.910 281 1HD PRO 42 1HD PRO 42 -0.256 -2.906 4.259 282 2HD PRO 42 2HD PRO 42 0.495 -1.653 3.252 283 H ARG 43 H ARG 43 -4.368 0.511 4.754 284 HA ARG 43 HA ARG 43 -6.186 0.011 6.184 285 1HB ARG 43 1HB ARG 43 -5.010 -2.305 5.160 286 2HB ARG 43 2HB ARG 43 -5.188 -2.647 6.879 287 1HG ARG 43 2HG ARG 43 -7.582 -1.886 6.709 288 2HG ARG 43 1HG ARG 43 -7.366 -1.763 4.963 289 1HD ARG 43 2HD ARG 43 -8.070 -3.950 4.978 290 2HD ARG 43 1HD ARG 43 -6.398 -4.293 5.460 291 HE ARG 43 HE ARG 43 -8.039 -3.523 7.729 292 1HH1 ARG 43 1HH2 ARG 43 -7.213 -6.156 5.609 293 2HH1 ARG 43 2HH2 ARG 43 -7.610 -7.366 6.778 294 1HH2 ARG 43 1HH1 ARG 43 -8.546 -5.113 9.231 295 2HH2 ARG 43 2HH1 ARG 43 -8.359 -6.784 8.814 296 H LYS 44 H LYS 44 -3.622 1.090 7.376 297 HA LYS 44 HA LYS 44 -4.352 0.783 10.175 298 1HB LYS 44 1HB LYS 44 -3.143 -1.369 9.485 299 2HB LYS 44 2HB LYS 44 -1.694 -0.380 9.306 300 1HG LYS 44 2HG LYS 44 -2.143 0.430 11.700 301 2HG LYS 44 1HG LYS 44 -3.300 -0.896 11.816 302 1HD LYS 44 1HD LYS 44 -1.649 -2.528 11.678 303 2HD LYS 44 2HD LYS 44 -0.533 -1.472 10.813 304 1HE LYS 44 1HE LYS 44 -0.319 -0.102 12.938 305 2HE LYS 44 2HE LYS 44 -1.242 -1.371 13.765 306 1HZ LYS 44 1HZ LYS 44 0.973 -2.050 13.980 307 2HZ LYS 44 2HZ LYS 44 1.378 -1.580 12.399 308 3HZ LYS 44 3HZ LYS 44 0.413 -2.954 12.658 309 1H ACE 45 1H ACE 45 10.477 12.038 5.328 310 2H ACE 45 2H ACE 45 9.145 13.088 4.852 311 3H ACE 45 3H ACE 45 10.399 12.672 3.685 312 HA PRO 46 HA PRO 46 8.847 12.499 1.957 313 1HB PRO 46 2HB PRO 46 9.557 11.147 -0.312 314 2HB PRO 46 1HB PRO 46 10.740 11.939 0.750 315 1HG PRO 46 2HG PRO 46 9.991 9.067 0.561 316 2HG PRO 46 1HG PRO 46 11.581 9.806 0.811 317 1HD PRO 46 2HD PRO 46 10.107 8.703 2.816 318 2HD PRO 46 1HD PRO 46 11.272 10.021 3.066 319 H LEU 47 H LEU 47 6.802 10.730 3.014 320 HA LEU 47 HA LEU 47 5.306 9.194 1.240 321 1HB LEU 47 2HB LEU 47 4.997 9.911 3.721 322 2HB LEU 47 1HB LEU 47 4.070 11.256 3.061 323 HG LEU 47 HG LEU 47 2.568 9.409 3.632 324 1HD1 LEU 47 1HD1 LEU 47 1.371 9.299 1.583 325 2HD1 LEU 47 2HD1 LEU 47 2.846 9.425 0.625 326 3HD1 LEU 47 3HD1 LEU 47 2.249 10.826 1.515 327 1HD2 LEU 47 1HD2 LEU 47 4.374 7.649 3.328 328 2HD2 LEU 47 2HD2 LEU 47 4.063 7.748 1.594 329 3HD2 LEU 47 3HD2 LEU 47 2.788 7.219 2.691 330 HA PRO 48 HA PRO 48 4.547 12.355 -1.900 331 1HB PRO 48 2HB PRO 48 3.261 10.699 -3.661 332 2HB PRO 48 1HB PRO 48 5.028 10.752 -3.496 333 1HG PRO 48 1HG PRO 48 3.067 8.819 -2.342 334 2HG PRO 48 2HG PRO 48 4.648 8.511 -3.072 335 1HD PRO 48 2HD PRO 48 4.256 8.554 -0.394 336 2HD PRO 48 1HD PRO 48 5.784 9.054 -1.149 337 HA PRO 49 HA PRO 49 0.328 13.266 -0.903 338 1HB PRO 49 1HB PRO 49 -0.180 15.165 -2.802 339 2HB PRO 49 2HB PRO 49 0.834 15.474 -1.382 340 1HG PRO 49 2HG PRO 49 1.615 14.955 -4.197 341 2HG PRO 49 1HG PRO 49 2.380 15.988 -2.985 342 1HD PRO 49 1HD PRO 49 3.259 13.465 -3.729 343 2HD PRO 49 2HD PRO 49 3.691 14.297 -2.222 344 H TYR 50 H TYR 50 -1.696 13.950 -2.722 345 HA TYR 50 HA TYR 50 -1.762 11.703 -4.697 346 1HB TYR 50 2HB TYR 50 -2.858 11.367 -2.319 347 2HB TYR 50 1HB TYR 50 -4.144 12.372 -2.988 348 HD1 TYR 50 1HD TYR 50 -4.483 11.633 -5.703 349 HD2 TYR 50 2HD TYR 50 -3.411 9.107 -2.398 350 HE1 TYR 50 1HE TYR 50 -5.394 9.669 -6.908 351 HE2 TYR 50 2HE TYR 50 -4.322 7.144 -3.605 352 HH TYR 50 HH TYR 50 -6.141 7.489 -6.568 Start of MODEL 16 1 H PHE 5 H PHE 5 10.462 -7.847 10.753 2 HA PHE 5 HA PHE 5 8.423 -5.789 9.979 3 1HB PHE 5 2HB PHE 5 10.407 -4.516 9.214 4 2HB PHE 5 1HB PHE 5 10.558 -4.965 10.914 5 HD1 PHE 5 1HD PHE 5 11.572 -5.927 7.459 6 HD2 PHE 5 2HD PHE 5 12.322 -6.370 11.665 7 HE1 PHE 5 1HE PHE 5 13.683 -7.126 6.956 8 HE2 PHE 5 2HE PHE 5 14.433 -7.571 11.162 9 HZ PHE 5 HZ PHE 5 15.113 -7.949 8.807 10 H GLU 6 H GLU 6 10.359 -8.472 8.872 11 HA GLU 6 HA GLU 6 10.473 -8.041 6.087 12 1HB GLU 6 1HB GLU 6 10.588 -10.515 6.004 13 2HB GLU 6 2HB GLU 6 11.545 -9.883 7.344 14 1HG GLU 6 2HG GLU 6 10.382 -11.388 8.592 15 2HG GLU 6 1HG GLU 6 9.094 -10.183 8.529 16 H ILE 7 H ILE 7 8.863 -7.821 4.586 17 HA ILE 7 HA ILE 7 6.073 -8.514 5.359 18 HB ILE 7 HB ILE 7 7.313 -6.913 3.098 19 1HG1 ILE 7 2HG1 ILE 7 7.506 -5.895 5.345 20 2HG1 ILE 7 1HG1 ILE 7 6.381 -4.990 4.334 21 1HG2 ILE 7 1HG2 ILE 7 5.248 -7.730 2.247 22 2HG2 ILE 7 2HG2 ILE 7 4.878 -6.117 2.858 23 3HG2 ILE 7 3HG2 ILE 7 4.441 -7.540 3.805 24 1HD1 ILE 7 1HD1 ILE 7 5.320 -5.252 6.474 25 2HD1 ILE 7 2HD1 ILE 7 5.709 -6.973 6.523 26 3HD1 ILE 7 3HD1 ILE 7 4.515 -6.371 5.373 27 HA PRO 8 HA PRO 8 6.933 -12.124 2.729 28 1HB PRO 8 2HB PRO 8 4.807 -13.598 3.627 29 2HB PRO 8 1HB PRO 8 6.356 -13.507 4.489 30 1HG PRO 8 2HG PRO 8 3.800 -12.063 5.012 31 2HG PRO 8 1HG PRO 8 4.950 -12.764 6.159 32 1HD PRO 8 1HD PRO 8 4.825 -10.099 5.596 33 2HD PRO 8 2HD PRO 8 6.315 -10.921 6.109 34 H ASP 9 H ASP 9 4.834 -13.535 1.618 35 HA ASP 9 HA ASP 9 3.204 -11.419 0.245 36 1HB ASP 9 1HB ASP 9 5.065 -12.292 -1.121 37 2HB ASP 9 2HB ASP 9 4.487 -13.937 -0.862 38 H ASP 10 H ASP 10 1.774 -12.280 2.214 39 HA ASP 10 HA ASP 10 0.448 -14.861 1.600 40 1HB ASP 10 1HB ASP 10 0.819 -13.034 3.872 41 2HB ASP 10 2HB ASP 10 -0.815 -13.687 3.766 42 H VAL 11 H VAL 11 -1.204 -11.984 2.846 43 HA VAL 11 HA VAL 11 -3.200 -12.268 0.666 44 HB VAL 11 HB VAL 11 -4.573 -10.946 2.259 45 1HG1 VAL 11 1HG2 VAL 11 -5.084 -13.011 2.991 46 2HG1 VAL 11 2HG2 VAL 11 -3.853 -12.803 4.237 47 3HG1 VAL 11 3HG2 VAL 11 -3.436 -13.568 2.703 48 1HG2 VAL 11 1HG1 VAL 11 -3.748 -10.164 4.314 49 2HG2 VAL 11 2HG1 VAL 11 -2.447 -9.785 3.185 50 3HG2 VAL 11 3HG1 VAL 11 -2.322 -11.198 4.233 51 HA PRO 12 HA PRO 12 -1.786 -8.448 -1.053 52 1HB PRO 12 1HB PRO 12 -3.930 -7.892 -2.657 53 2HB PRO 12 2HB PRO 12 -2.766 -9.174 -3.020 54 1HG PRO 12 1HG PRO 12 -5.513 -9.344 -1.944 55 2HG PRO 12 2HG PRO 12 -4.626 -10.481 -2.963 56 1HD PRO 12 2HD PRO 12 -5.047 -10.707 -0.204 57 2HD PRO 12 1HD PRO 12 -3.879 -11.639 -1.161 58 H LEU 13 H LEU 13 -3.513 -6.295 -1.768 59 HA LEU 13 HA LEU 13 -4.180 -5.241 0.925 60 1HB LEU 13 2HB LEU 13 -3.766 -4.106 -1.848 61 2HB LEU 13 1HB LEU 13 -4.415 -3.115 -0.541 62 HG LEU 13 HG LEU 13 -2.348 -4.039 0.802 63 1HD1 LEU 13 1HD2 LEU 13 -0.580 -3.991 -1.377 64 2HD1 LEU 13 2HD2 LEU 13 -1.901 -5.043 -1.888 65 3HD1 LEU 13 3HD2 LEU 13 -1.013 -5.398 -0.406 66 1HD2 LEU 13 1HD1 LEU 13 -0.949 -2.161 -0.200 67 2HD2 LEU 13 2HD1 LEU 13 -2.563 -1.695 0.341 68 3HD2 LEU 13 3HD1 LEU 13 -2.244 -1.940 -1.377 69 HA PRO 14 HA PRO 14 -8.526 -5.487 0.307 70 1HB PRO 14 2HB PRO 14 -9.440 -3.110 1.315 71 2HB PRO 14 1HB PRO 14 -8.832 -4.427 2.335 72 1HG PRO 14 1HG PRO 14 -7.483 -1.923 1.459 73 2HG PRO 14 2HG PRO 14 -7.403 -2.761 3.014 74 1HD PRO 14 2HD PRO 14 -5.455 -2.906 1.095 75 2HD PRO 14 1HD PRO 14 -5.748 -4.174 2.304 76 H ALA 15 H ALA 15 -10.290 -4.697 -1.042 77 HA ALA 15 HA ALA 15 -9.634 -3.725 -3.581 78 1HB ALA 15 1HB ALA 15 -11.738 -4.782 -3.118 79 2HB ALA 15 2HB ALA 15 -12.118 -3.138 -3.625 80 3HB ALA 15 3HB ALA 15 -12.156 -3.564 -1.915 81 H GLY 16 H GLY 16 -10.156 -1.604 -4.580 82 1HA GLY 16 1HA GLY 16 -10.262 0.754 -4.615 83 2HA GLY 16 2HA GLY 16 -10.496 0.732 -2.868 84 H TRP 17 H TRP 17 -7.798 -1.124 -3.842 85 HA TRP 17 HA TRP 17 -5.977 1.139 -3.091 86 1HB TRP 17 2HB TRP 17 -6.227 -1.731 -2.358 87 2HB TRP 17 1HB TRP 17 -4.588 -1.098 -2.507 88 HD1 TRP 17 HD TRP 17 -7.720 -0.847 -0.398 89 HE1 TRP 17 1HE TRP 17 -7.211 0.579 1.695 90 HE3 TRP 17 3HE TRP 17 -3.093 0.874 -1.634 91 HZ2 TRP 17 2HZ TRP 17 -5.093 2.237 2.704 92 HZ3 TRP 17 3HZ TRP 17 -1.856 2.369 -0.109 93 HH2 TRP 17 HH TRP 17 -2.834 3.051 2.053 94 H GLU 18 H GLU 18 -4.022 1.352 -4.288 95 HA GLU 18 HA GLU 18 -3.741 -0.455 -6.668 96 1HB GLU 18 1HB GLU 18 -4.275 2.413 -6.478 97 2HB GLU 18 2HB GLU 18 -2.845 2.067 -7.444 98 1HG GLU 18 2HG GLU 18 -4.607 1.955 -9.007 99 2HG GLU 18 1HG GLU 18 -4.305 0.267 -8.596 100 H MET 19 H MET 19 -1.937 -1.530 -5.506 101 HA MET 19 HA MET 19 0.294 -0.084 -4.432 102 1HB MET 19 1HB MET 19 1.448 -2.273 -4.746 103 2HB MET 19 2HB MET 19 -0.094 -2.444 -3.932 104 1HG MET 19 1HG MET 19 -0.881 -2.713 -6.527 105 2HG MET 19 2HG MET 19 0.756 -3.351 -6.632 106 1HE MET 19 1HE MET 19 -2.636 -4.795 -3.923 107 2HE MET 19 2HE MET 19 -2.430 -3.224 -4.692 108 3HE MET 19 3HE MET 19 -1.481 -3.628 -3.264 109 H ALA 20 H ALA 20 1.736 1.099 -5.559 110 HA ALA 20 HA ALA 20 2.576 0.246 -8.259 111 1HB ALA 20 1HB ALA 20 1.981 2.730 -8.953 112 2HB ALA 20 2HB ALA 20 0.897 2.645 -7.564 113 3HB ALA 20 3HB ALA 20 0.711 1.514 -8.895 114 H LYS 21 H LYS 21 3.365 3.501 -8.008 115 HA LYS 21 HA LYS 21 5.527 3.134 -6.046 116 1HB LYS 21 2HB LYS 21 5.801 2.821 -8.959 117 2HB LYS 21 1HB LYS 21 6.989 3.911 -8.248 118 1HG LYS 21 2HG LYS 21 7.507 2.133 -6.551 119 2HG LYS 21 1HG LYS 21 6.437 1.044 -7.432 120 1HD LYS 21 2HD LYS 21 8.583 2.475 -8.954 121 2HD LYS 21 1HD LYS 21 9.043 1.101 -7.949 122 1HE LYS 21 1HE LYS 21 6.843 0.082 -9.216 123 2HE LYS 21 2HE LYS 21 7.498 1.147 -10.476 124 1HZ LYS 21 1HZ LYS 21 8.890 -1.020 -8.999 125 2HZ LYS 21 2HZ LYS 21 9.737 0.179 -9.854 126 3HZ LYS 21 3HZ LYS 21 8.681 -0.870 -10.675 127 H THR 22 H THR 22 6.814 5.063 -5.705 128 HA THR 22 HA THR 22 5.681 7.585 -6.845 129 HB THR 22 HB THR 22 4.469 7.112 -4.778 130 HG1 THR 22 1HG THR 22 4.899 9.243 -4.988 131 1HG2 THR 22 1HG2 THR 22 5.524 6.613 -2.714 132 2HG2 THR 22 2HG2 THR 22 7.096 7.148 -3.306 133 3HG2 THR 22 3HG2 THR 22 6.400 5.640 -3.895 134 H SER 23 H SER 23 7.079 9.363 -5.302 135 HA SER 23 HA SER 23 9.190 10.439 -5.309 136 1HB SER 23 1HB SER 23 9.475 7.699 -4.117 137 2HB SER 23 2HB SER 23 10.905 8.723 -4.262 138 HG SER 23 HG SER 23 8.464 9.511 -3.055 139 H SER 24 H SER 24 10.794 7.360 -5.899 140 HA SER 24 HA SER 24 11.108 7.878 -8.779 141 1HB SER 24 1HB SER 24 12.810 9.069 -6.909 142 2HB SER 24 2HB SER 24 13.717 7.678 -7.500 143 HG SER 24 HG SER 24 13.852 8.555 -9.410 144 H GLY 25 H GLY 25 12.223 6.062 -5.953 145 1HA GLY 25 2HA GLY 25 12.004 3.564 -7.545 146 2HA GLY 25 1HA GLY 25 13.528 3.890 -6.717 147 H GLN 26 H GLN 26 10.019 3.629 -6.082 148 HA GLN 26 HA GLN 26 10.473 1.916 -3.770 149 1HB GLN 26 1HB GLN 26 10.906 4.574 -3.335 150 2HB GLN 26 2HB GLN 26 9.185 4.465 -2.968 151 1HG GLN 26 1HG GLN 26 9.600 3.413 -1.017 152 2HG GLN 26 2HG GLN 26 10.630 2.225 -1.816 153 1HE2 GLN 26 1HE2 GLN 26 12.688 3.910 -2.804 154 2HE2 GLN 26 2HE2 GLN 26 13.508 4.612 -1.494 155 H ARG 27 H ARG 27 8.678 0.612 -3.746 156 HA ARG 27 HA ARG 27 6.328 1.205 -5.315 157 1HB ARG 27 1HB ARG 27 7.368 -0.959 -3.621 158 2HB ARG 27 2HB ARG 27 5.621 -0.780 -3.508 159 1HG ARG 27 1HG ARG 27 6.098 -0.497 -6.221 160 2HG ARG 27 2HG ARG 27 7.239 -1.755 -5.741 161 1HD ARG 27 2HD ARG 27 4.860 -2.392 -4.384 162 2HD ARG 27 1HD ARG 27 4.355 -1.936 -6.021 163 HE ARG 27 HE ARG 27 6.623 -3.509 -6.400 164 1HH1 ARG 27 1HH2 ARG 27 3.551 -3.902 -4.811 165 2HH1 ARG 27 2HH2 ARG 27 3.505 -5.608 -5.081 166 1HH2 ARG 27 1HH1 ARG 27 6.541 -5.726 -6.739 167 2HH2 ARG 27 2HH1 ARG 27 5.184 -6.637 -6.165 168 H TYR 28 H TYR 28 4.481 2.179 -4.726 169 HA TYR 28 HA TYR 28 3.998 2.594 -1.814 170 1HB TYR 28 1HB TYR 28 3.603 4.868 -2.060 171 2HB TYR 28 2HB TYR 28 4.873 4.628 -3.240 172 HD1 TYR 28 1HD TYR 28 3.119 3.270 -5.389 173 HD2 TYR 28 2HD TYR 28 2.558 6.792 -3.011 174 HE1 TYR 28 1HE TYR 28 1.759 4.258 -7.186 175 HE2 TYR 28 2HE TYR 28 1.170 7.767 -4.805 176 HH TYR 28 HH TYR 28 1.169 7.296 -7.564 177 H PHE 29 H PHE 29 1.666 3.153 -1.456 178 HA PHE 29 HA PHE 29 0.030 1.523 -3.342 179 1HB PHE 29 2HB PHE 29 0.070 1.674 -0.310 180 2HB PHE 29 1HB PHE 29 -1.110 0.744 -1.244 181 HD1 PHE 29 1HD PHE 29 -0.550 -1.366 -2.151 182 HD2 PHE 29 2HD PHE 29 2.586 1.187 -0.711 183 HE1 PHE 29 1HE PHE 29 1.095 -3.177 -2.535 184 HE2 PHE 29 2HE PHE 29 4.229 -0.630 -1.092 185 HZ PHE 29 HZ PHE 29 3.484 -2.811 -2.005 186 H LEU 30 H LEU 30 -1.105 2.918 -4.417 187 HA LEU 30 HA LEU 30 -2.023 5.476 -3.386 188 1HB LEU 30 1HB LEU 30 -1.362 4.341 -5.782 189 2HB LEU 30 2HB LEU 30 -3.107 4.255 -5.871 190 HG LEU 30 HG LEU 30 -3.327 6.632 -5.670 191 1HD1 LEU 30 1HD2 LEU 30 -0.735 6.427 -4.402 192 2HD1 LEU 30 2HD2 LEU 30 -1.875 7.773 -4.396 193 3HD1 LEU 30 3HD2 LEU 30 -0.693 7.626 -5.693 194 1HD2 LEU 30 1HD1 LEU 30 -1.528 7.311 -7.498 195 2HD2 LEU 30 2HD1 LEU 30 -2.857 6.224 -7.902 196 3HD2 LEU 30 3HD1 LEU 30 -1.258 5.570 -7.545 197 H ASN 31 H ASN 31 -3.598 5.372 -1.844 198 HA ASN 31 HA ASN 31 -5.709 3.338 -1.881 199 1HB ASN 31 1HB ASN 31 -4.623 4.182 0.179 200 2HB ASN 31 2HB ASN 31 -5.214 5.804 -0.178 201 1HD2 ASN 31 1HD2 ASN 31 -5.856 4.019 2.146 202 2HD2 ASN 31 2HD2 ASN 31 -7.536 3.834 2.123 203 H HIS 32 H HIS 32 -7.258 3.651 -3.458 204 HA HIS 32 HA HIS 32 -8.104 6.339 -4.288 205 1HB HIS 32 1HB HIS 32 -8.373 3.529 -5.117 206 2HB HIS 32 2HB HIS 32 -9.826 4.487 -5.400 207 HD1 HIS 32 1HD HIS 32 -9.699 6.366 -7.153 208 HD2 HIS 32 2HD HIS 32 -6.060 4.414 -6.576 209 HE1 HIS 32 1HE HIS 32 -8.168 7.140 -9.016 210 H ILE 33 H ILE 33 -8.866 4.441 -1.634 211 HA ILE 33 HA ILE 33 -11.769 5.052 -1.605 212 HB ILE 33 HB ILE 33 -10.382 4.044 0.839 213 1HG1 ILE 33 2HG1 ILE 33 -10.468 2.452 -1.743 214 2HG1 ILE 33 1HG1 ILE 33 -9.065 2.786 -0.731 215 1HG2 ILE 33 1HG2 ILE 33 -12.362 2.744 1.050 216 2HG2 ILE 33 2HG2 ILE 33 -12.737 2.894 -0.665 217 3HG2 ILE 33 3HG2 ILE 33 -12.894 4.293 0.397 218 1HD1 ILE 33 1HD1 ILE 33 -11.070 0.668 -0.473 219 2HD1 ILE 33 2HD1 ILE 33 -10.811 1.552 1.031 220 3HD1 ILE 33 3HD1 ILE 33 -9.452 0.775 0.219 221 H ASP 34 H ASP 34 -9.029 5.583 0.592 222 HA ASP 34 HA ASP 34 -10.346 8.029 1.660 223 1HB ASP 34 1HB ASP 34 -8.876 5.943 2.739 224 2HB ASP 34 2HB ASP 34 -7.696 7.251 2.666 225 H GLN 35 H GLN 35 -8.669 7.529 -1.044 226 HA GLN 35 HA GLN 35 -7.151 8.784 -2.344 227 1HB GLN 35 2HB GLN 35 -8.245 10.951 -0.523 228 2HB GLN 35 1HB GLN 35 -7.555 11.190 -2.129 229 1HG GLN 35 1HG GLN 35 -9.520 10.690 -3.111 230 2HG GLN 35 2HG GLN 35 -9.639 9.178 -2.212 231 1HE2 GLN 35 1HE2 GLN 35 -11.807 11.193 -2.767 232 2HE2 GLN 35 2HE2 GLN 35 -12.389 11.661 -1.243 233 H THR 36 H THR 36 -5.385 7.584 -1.046 234 HA THR 36 HA THR 36 -3.540 9.615 0.079 235 HB THR 36 HB THR 36 -3.283 7.955 2.101 236 HG1 THR 36 1HG THR 36 -4.793 6.513 2.273 237 1HG2 THR 36 1HG2 THR 36 -4.432 10.351 1.855 238 2HG2 THR 36 2HG2 THR 36 -4.559 9.417 3.346 239 3HG2 THR 36 3HG2 THR 36 -5.887 9.411 2.187 240 H THR 37 H THR 37 -1.390 8.416 0.714 241 HA THR 37 HA THR 37 -0.973 6.009 -1.012 242 HB THR 37 HB THR 37 0.967 7.027 -2.013 243 HG1 THR 37 1HG THR 37 0.493 9.347 -0.479 244 1HG2 THR 37 1HG2 THR 37 -0.131 8.434 -3.419 245 2HG2 THR 37 2HG2 THR 37 -0.755 9.427 -2.103 246 3HG2 THR 37 3HG2 THR 37 -1.548 7.906 -2.511 247 H THR 38 H THR 38 0.074 4.451 0.143 248 HA THR 38 HA THR 38 1.867 5.352 2.385 249 HB THR 38 HB THR 38 -0.311 4.372 3.132 250 HG1 THR 38 1HG THR 38 1.224 3.972 4.575 251 1HG2 THR 38 1HG2 THR 38 -0.487 2.864 1.103 252 2HG2 THR 38 2HG2 THR 38 -0.885 2.103 2.640 253 3HG2 THR 38 3HG2 THR 38 0.681 1.803 1.884 254 H TRP 39 H TRP 39 3.663 3.779 2.803 255 HA TRP 39 HA TRP 39 4.611 2.619 0.239 256 1HB TRP 39 1HB TRP 39 6.080 2.680 2.885 257 2HB TRP 39 2HB TRP 39 6.763 2.667 1.263 258 HD1 TRP 39 HD TRP 39 5.036 4.974 3.774 259 HE1 TRP 39 1HE TRP 39 5.513 7.422 3.118 260 HE3 TRP 39 3HE TRP 39 7.369 4.271 -0.733 261 HZ2 TRP 39 2HZ TRP 39 6.720 8.879 0.999 262 HZ3 TRP 39 3HZ TRP 39 8.180 6.209 -2.029 263 HH2 TRP 39 HH TRP 39 7.853 8.515 -1.179 264 H GLN 40 H GLN 40 4.040 1.593 3.615 265 HA GLN 40 HA GLN 40 4.500 -1.239 2.898 266 1HB GLN 40 2HB GLN 40 5.338 -0.289 5.005 267 2HB GLN 40 1HB GLN 40 3.701 0.182 5.460 268 1HG GLN 40 2HG GLN 40 3.126 -2.334 5.155 269 2HG GLN 40 1HG GLN 40 4.869 -2.590 5.239 270 1HE2 GLN 40 1HE2 GLN 40 4.937 -3.552 7.347 271 2HE2 GLN 40 2HE2 GLN 40 4.487 -2.719 8.755 272 H ASP 41 H ASP 41 2.833 -2.844 3.046 273 HA ASP 41 HA ASP 41 0.194 -1.996 2.215 274 1HB ASP 41 2HB ASP 41 1.245 -4.658 3.234 275 2HB ASP 41 1HB ASP 41 -0.240 -4.426 2.314 276 HA PRO 42 HA PRO 42 -1.579 -1.420 6.224 277 1HB PRO 42 1HB PRO 42 -4.222 -1.729 5.583 278 2HB PRO 42 2HB PRO 42 -3.292 -0.275 5.177 279 1HG PRO 42 2HG PRO 42 -4.041 -2.592 3.461 280 2HG PRO 42 1HG PRO 42 -3.986 -0.870 3.064 281 1HD PRO 42 1HD PRO 42 -2.044 -2.654 2.349 282 2HD PRO 42 2HD PRO 42 -1.742 -0.923 2.605 283 H ARG 43 H ARG 43 -3.733 -2.680 7.347 284 HA ARG 43 HA ARG 43 -4.318 -4.688 8.449 285 1HB ARG 43 1HB ARG 43 -4.402 -4.972 5.638 286 2HB ARG 43 2HB ARG 43 -3.674 -6.455 6.251 287 1HG ARG 43 1HG ARG 43 -5.702 -6.107 8.042 288 2HG ARG 43 2HG ARG 43 -6.427 -5.424 6.586 289 1HD ARG 43 1HD ARG 43 -5.802 -7.520 5.350 290 2HD ARG 43 2HD ARG 43 -5.236 -8.204 6.886 291 HE ARG 43 HE ARG 43 -7.497 -8.418 7.559 292 1HH1 ARG 43 1HH2 ARG 43 -7.204 -6.251 4.850 293 2HH1 ARG 43 2HH2 ARG 43 -8.914 -6.096 4.648 294 1HH2 ARG 43 1HH1 ARG 43 -9.714 -8.200 7.276 295 2HH2 ARG 43 2HH1 ARG 43 -10.326 -7.191 6.009 296 H LYS 44 H LYS 44 -1.364 -3.807 8.252 297 HA LYS 44 HA LYS 44 -0.166 -6.477 8.923 298 1HB LYS 44 1HB LYS 44 0.564 -5.298 6.784 299 2HB LYS 44 2HB LYS 44 1.245 -4.037 7.811 300 1HG LYS 44 1HG LYS 44 3.015 -5.604 7.300 301 2HG LYS 44 2HG LYS 44 2.571 -5.830 8.991 302 1HD LYS 44 1HD LYS 44 0.845 -7.513 7.545 303 2HD LYS 44 2HD LYS 44 2.428 -7.722 6.797 304 1HE LYS 44 2HE LYS 44 2.051 -7.804 9.803 305 2HE LYS 44 1HE LYS 44 1.945 -9.257 8.791 306 1HZ LYS 44 1HZ LYS 44 4.219 -7.335 8.827 307 2HZ LYS 44 2HZ LYS 44 4.117 -8.737 7.872 308 3HZ LYS 44 3HZ LYS 44 4.225 -8.863 9.563 309 1H ACE 45 1H ACE 45 6.772 16.256 0.083 310 2H ACE 45 2H ACE 45 8.354 15.724 0.652 311 3H ACE 45 3H ACE 45 7.534 17.063 1.455 312 HA PRO 46 HA PRO 46 8.214 13.047 0.778 313 1HB PRO 46 2HB PRO 46 8.112 11.021 2.611 314 2HB PRO 46 1HB PRO 46 9.503 12.114 2.456 315 1HG PRO 46 2HG PRO 46 7.293 12.134 4.442 316 2HG PRO 46 1HG PRO 46 9.011 12.496 4.659 317 1HD PRO 46 2HD PRO 46 7.068 14.406 4.460 318 2HD PRO 46 1HD PRO 46 8.768 14.671 4.018 319 H LEU 47 H LEU 47 7.109 10.729 0.495 320 HA LEU 47 HA LEU 47 5.159 9.512 -0.012 321 1HB LEU 47 2HB LEU 47 4.970 9.894 2.516 322 2HB LEU 47 1HB LEU 47 3.860 11.210 2.132 323 HG LEU 47 HG LEU 47 3.301 8.656 0.747 324 1HD1 LEU 47 1HD1 LEU 47 3.463 7.384 2.614 325 2HD1 LEU 47 2HD1 LEU 47 2.031 8.251 3.173 326 3HD1 LEU 47 3HD1 LEU 47 3.637 8.796 3.656 327 1HD2 LEU 47 1HD2 LEU 47 1.723 10.768 2.234 328 2HD2 LEU 47 2HD2 LEU 47 0.978 9.312 1.573 329 3HD2 LEU 47 3HD2 LEU 47 1.758 10.471 0.496 330 HA PRO 48 HA PRO 48 3.296 12.445 -2.808 331 1HB PRO 48 2HB PRO 48 1.709 10.679 -4.170 332 2HB PRO 48 1HB PRO 48 3.454 10.829 -4.450 333 1HG PRO 48 2HG PRO 48 1.949 8.806 -2.861 334 2HG PRO 48 1HG PRO 48 3.356 8.594 -3.913 335 1HD PRO 48 2HD PRO 48 3.505 8.696 -1.189 336 2HD PRO 48 1HD PRO 48 4.833 9.182 -2.263 337 HA PRO 49 HA PRO 49 -0.424 13.020 -0.364 338 1HB PRO 49 1HB PRO 49 -1.183 15.405 -1.472 339 2HB PRO 49 2HB PRO 49 0.104 15.268 -0.259 340 1HG PRO 49 1HG PRO 49 0.302 15.552 -3.218 341 2HG PRO 49 2HG PRO 49 1.300 16.275 -1.947 342 1HD PRO 49 2HD PRO 49 2.060 14.106 -3.429 343 2HD PRO 49 1HD PRO 49 2.643 14.428 -1.782 344 H TYR 50 H TYR 50 -2.514 12.329 -0.786 345 HA TYR 50 HA TYR 50 -3.483 12.415 -3.618 346 1HB TYR 50 2HB TYR 50 -2.449 10.199 -2.666 347 2HB TYR 50 1HB TYR 50 -3.976 10.072 -1.793 348 HD1 TYR 50 1HD TYR 50 -3.164 11.357 -5.220 349 HD2 TYR 50 2HD TYR 50 -5.300 8.469 -2.866 350 HE1 TYR 50 1HE TYR 50 -4.269 10.503 -7.268 351 HE2 TYR 50 2HE TYR 50 -6.403 7.615 -4.914 352 HH TYR 50 HH TYR 50 -5.376 8.018 -7.859 Start of MODEL 17 1 H PHE 5 H PHE 5 4.497 -20.463 10.643 2 HA PHE 5 HA PHE 5 3.712 -17.966 9.223 3 1HB PHE 5 2HB PHE 5 2.397 -20.684 9.555 4 2HB PHE 5 1HB PHE 5 1.802 -19.392 8.510 5 HD1 PHE 5 1HD PHE 5 2.973 -18.782 6.458 6 HD2 PHE 5 2HD PHE 5 4.458 -21.896 9.017 7 HE1 PHE 5 1HE PHE 5 4.505 -19.530 4.658 8 HE2 PHE 5 2HE PHE 5 5.992 -22.645 7.216 9 HZ PHE 5 HZ PHE 5 6.014 -21.461 5.036 10 H GLU 6 H GLU 6 2.480 -16.461 10.281 11 HA GLU 6 HA GLU 6 1.287 -17.181 12.914 12 1HB GLU 6 1HB GLU 6 2.851 -15.231 12.580 13 2HB GLU 6 2HB GLU 6 1.627 -14.495 11.545 14 1HG GLU 6 2HG GLU 6 0.904 -13.554 13.493 15 2HG GLU 6 1HG GLU 6 0.129 -15.119 13.736 16 H ILE 7 H ILE 7 0.356 -15.320 9.987 17 HA ILE 7 HA ILE 7 -2.465 -16.239 10.436 18 HB ILE 7 HB ILE 7 -3.116 -13.954 9.665 19 1HG1 ILE 7 1HG1 ILE 7 -0.127 -13.439 9.812 20 2HG1 ILE 7 2HG1 ILE 7 -1.073 -13.517 8.326 21 1HG2 ILE 7 1HG2 ILE 7 -1.332 -13.144 11.804 22 2HG2 ILE 7 2HG2 ILE 7 -2.038 -14.722 12.148 23 3HG2 ILE 7 3HG2 ILE 7 -3.085 -13.338 11.833 24 1HD1 ILE 7 1HD1 ILE 7 -0.620 -11.175 9.325 25 2HD1 ILE 7 2HD1 ILE 7 -1.803 -11.617 10.557 26 3HD1 ILE 7 3HD1 ILE 7 -2.279 -11.549 8.860 27 HA PRO 8 HA PRO 8 -2.383 -17.419 6.198 28 1HB PRO 8 2HB PRO 8 -4.957 -16.915 5.415 29 2HB PRO 8 1HB PRO 8 -4.516 -18.270 6.471 30 1HG PRO 8 2HG PRO 8 -5.685 -15.619 7.167 31 2HG PRO 8 1HG PRO 8 -6.036 -17.217 7.842 32 1HD PRO 8 1HD PRO 8 -4.448 -15.365 9.073 33 2HD PRO 8 2HD PRO 8 -4.280 -17.117 9.310 34 H ASP 9 H ASP 9 -3.802 -14.241 6.903 35 HA ASP 9 HA ASP 9 -3.829 -12.238 5.650 36 1HB ASP 9 2HB ASP 9 -1.478 -12.634 6.377 37 2HB ASP 9 1HB ASP 9 -1.167 -13.432 4.835 38 H ASP 10 H ASP 10 -5.562 -13.314 4.213 39 HA ASP 10 HA ASP 10 -5.049 -14.592 1.755 40 1HB ASP 10 2HB ASP 10 -7.205 -13.600 3.168 41 2HB ASP 10 1HB ASP 10 -7.195 -12.579 1.728 42 H VAL 11 H VAL 11 -5.615 -11.077 2.229 43 HA VAL 11 HA VAL 11 -3.802 -10.574 -0.104 44 HB VAL 11 HB VAL 11 -6.137 -10.452 -0.816 45 1HG1 VAL 11 1HG2 VAL 11 -6.442 -9.296 1.823 46 2HG1 VAL 11 2HG2 VAL 11 -7.684 -9.912 0.730 47 3HG1 VAL 11 3HG2 VAL 11 -7.149 -8.237 0.601 48 1HG2 VAL 11 1HG1 VAL 11 -6.231 -7.982 -1.412 49 2HG2 VAL 11 2HG1 VAL 11 -4.734 -8.803 -1.854 50 3HG2 VAL 11 3HG1 VAL 11 -4.784 -7.771 -0.425 51 HA PRO 12 HA PRO 12 -1.996 -7.693 2.725 52 1HB PRO 12 2HB PRO 12 -0.651 -6.114 0.938 53 2HB PRO 12 1HB PRO 12 -0.108 -7.741 1.393 54 1HG PRO 12 2HG PRO 12 -1.574 -6.837 -1.039 55 2HG PRO 12 1HG PRO 12 -0.280 -8.033 -0.884 56 1HD PRO 12 2HD PRO 12 -2.921 -8.683 -1.138 57 2HD PRO 12 1HD PRO 12 -1.732 -9.711 -0.311 58 H LEU 13 H LEU 13 -3.313 -6.217 -0.271 59 HA LEU 13 HA LEU 13 -4.374 -3.974 1.411 60 1HB LEU 13 1HB LEU 13 -3.761 -4.127 -1.560 61 2HB LEU 13 2HB LEU 13 -4.230 -2.677 -0.674 62 HG LEU 13 HG LEU 13 -2.074 -3.713 0.779 63 1HD1 LEU 13 1HD1 LEU 13 -0.571 -3.487 -1.570 64 2HD1 LEU 13 2HD1 LEU 13 -1.916 -4.537 -2.010 65 3HD1 LEU 13 3HD1 LEU 13 -0.868 -4.967 -0.659 66 1HD2 LEU 13 1HD2 LEU 13 -2.121 -1.542 -1.339 67 2HD2 LEU 13 2HD2 LEU 13 -0.902 -1.710 -0.076 68 3HD2 LEU 13 3HD2 LEU 13 -2.571 -1.336 0.353 69 HA PRO 14 HA PRO 14 -8.378 -5.587 0.374 70 1HB PRO 14 2HB PRO 14 -9.885 -3.423 1.105 71 2HB PRO 14 1HB PRO 14 -9.167 -4.542 2.278 72 1HG PRO 14 1HG PRO 14 -8.254 -1.842 1.421 73 2HG PRO 14 2HG PRO 14 -8.216 -2.590 3.022 74 1HD PRO 14 2HD PRO 14 -6.037 -2.386 1.373 75 2HD PRO 14 1HD PRO 14 -6.223 -3.635 2.620 76 H ALA 15 H ALA 15 -10.513 -4.067 -0.614 77 HA ALA 15 HA ALA 15 -9.751 -3.716 -3.395 78 1HB ALA 15 1HB ALA 15 -11.912 -4.585 -2.871 79 2HB ALA 15 2HB ALA 15 -12.207 -2.953 -3.473 80 3HB ALA 15 3HB ALA 15 -12.244 -3.273 -1.740 81 H GLY 16 H GLY 16 -10.475 -1.622 -4.556 82 1HA GLY 16 1HA GLY 16 -10.245 0.694 -4.865 83 2HA GLY 16 2HA GLY 16 -10.592 0.870 -3.146 84 H TRP 17 H TRP 17 -7.949 -1.214 -3.785 85 HA TRP 17 HA TRP 17 -6.056 0.973 -3.005 86 1HB TRP 17 1HB TRP 17 -6.484 -1.882 -2.312 87 2HB TRP 17 2HB TRP 17 -4.802 -1.362 -2.423 88 HD1 TRP 17 HD TRP 17 -7.923 -0.983 -0.338 89 HE1 TRP 17 1HE TRP 17 -7.373 0.412 1.767 90 HE3 TRP 17 3HE TRP 17 -3.240 0.595 -1.551 91 HZ2 TRP 17 2HZ TRP 17 -5.205 1.995 2.790 92 HZ3 TRP 17 3HZ TRP 17 -1.960 2.040 -0.013 93 HH2 TRP 17 HH TRP 17 -2.920 2.743 2.150 94 H GLU 18 H GLU 18 -4.067 1.146 -4.164 95 HA GLU 18 HA GLU 18 -3.716 -0.707 -6.494 96 1HB GLU 18 1HB GLU 18 -4.793 1.804 -6.696 97 2HB GLU 18 2HB GLU 18 -3.087 2.144 -6.936 98 1HG GLU 18 1HG GLU 18 -4.717 0.104 -8.478 99 2HG GLU 18 2HG GLU 18 -4.168 1.664 -9.089 100 H MET 19 H MET 19 -1.759 -1.652 -5.566 101 HA MET 19 HA MET 19 0.338 -0.079 -4.407 102 1HB MET 19 1HB MET 19 1.731 -2.051 -4.998 103 2HB MET 19 2HB MET 19 0.274 -2.501 -4.132 104 1HG MET 19 1HG MET 19 -0.604 -2.596 -6.724 105 2HG MET 19 2HG MET 19 1.083 -3.051 -6.933 106 1HE MET 19 1HE MET 19 -1.066 -3.802 -3.601 107 2HE MET 19 2HE MET 19 -2.049 -5.090 -4.289 108 3HE MET 19 3HE MET 19 -2.094 -3.482 -5.004 109 H ALA 20 H ALA 20 1.378 1.482 -5.480 110 HA ALA 20 HA ALA 20 2.006 1.069 -8.377 111 1HB ALA 20 1HB ALA 20 0.663 3.319 -6.896 112 2HB ALA 20 2HB ALA 20 0.194 2.559 -8.416 113 3HB ALA 20 3HB ALA 20 1.562 3.672 -8.372 114 H LYS 21 H LYS 21 3.557 3.325 -8.799 115 HA LYS 21 HA LYS 21 5.657 3.034 -6.692 116 1HB LYS 21 2HB LYS 21 5.799 2.075 -9.197 117 2HB LYS 21 1HB LYS 21 6.376 3.713 -9.505 118 1HG LYS 21 1HG LYS 21 8.176 3.469 -7.948 119 2HG LYS 21 2HG LYS 21 7.495 1.980 -7.291 120 1HD LYS 21 2HD LYS 21 8.250 0.705 -9.045 121 2HD LYS 21 1HD LYS 21 8.051 2.010 -10.215 122 1HE LYS 21 2HE LYS 21 10.041 3.149 -9.020 123 2HE LYS 21 1HE LYS 21 10.331 1.566 -8.273 124 1HZ LYS 21 1HZ LYS 21 9.923 1.938 -11.192 125 2HZ LYS 21 2HZ LYS 21 10.489 0.550 -10.391 126 3HZ LYS 21 3HZ LYS 21 11.462 1.939 -10.477 127 H THR 22 H THR 22 6.576 4.848 -5.901 128 HA THR 22 HA THR 22 5.855 7.466 -7.181 129 HB THR 22 HB THR 22 4.465 6.967 -5.206 130 HG1 THR 22 1HG THR 22 5.566 8.756 -3.838 131 1HG2 THR 22 1HG2 THR 22 6.007 5.369 -4.129 132 2HG2 THR 22 2HG2 THR 22 5.576 6.651 -2.998 133 3HG2 THR 22 3HG2 THR 22 7.143 6.673 -3.805 134 H SER 23 H SER 23 7.261 9.055 -5.378 135 HA SER 23 HA SER 23 9.441 9.983 -5.209 136 1HB SER 23 2HB SER 23 10.862 8.458 -3.872 137 2HB SER 23 1HB SER 23 9.189 8.405 -3.326 138 HG SER 23 HG SER 23 10.252 6.591 -5.216 139 H SER 24 H SER 24 11.900 8.235 -5.455 140 HA SER 24 HA SER 24 12.085 8.333 -8.423 141 1HB SER 24 1HB SER 24 13.708 9.618 -7.139 142 2HB SER 24 2HB SER 24 14.118 8.198 -6.176 143 HG SER 24 HG SER 24 15.289 7.440 -7.758 144 H GLY 25 H GLY 25 12.050 6.112 -5.754 145 1HA GLY 25 1HA GLY 25 11.915 3.824 -7.518 146 2HA GLY 25 2HA GLY 25 13.477 3.906 -6.702 147 H GLN 26 H GLN 26 10.004 3.540 -6.211 148 HA GLN 26 HA GLN 26 10.360 1.828 -3.915 149 1HB GLN 26 2HB GLN 26 10.275 4.736 -3.555 150 2HB GLN 26 1HB GLN 26 9.041 3.904 -2.611 151 1HG GLN 26 2HG GLN 26 11.648 2.559 -2.535 152 2HG GLN 26 1HG GLN 26 11.690 4.192 -1.871 153 1HE2 GLN 26 1HE2 GLN 26 10.322 0.961 -1.434 154 2HE2 GLN 26 2HE2 GLN 26 9.661 1.252 0.101 155 H ARG 27 H ARG 27 8.480 0.618 -3.766 156 HA ARG 27 HA ARG 27 6.177 1.400 -5.416 157 1HB ARG 27 1HB ARG 27 7.245 -1.000 -4.127 158 2HB ARG 27 2HB ARG 27 5.500 -0.860 -3.936 159 1HG ARG 27 2HG ARG 27 5.641 -1.921 -6.007 160 2HG ARG 27 1HG ARG 27 5.557 -0.222 -6.484 161 1HD ARG 27 2HD ARG 27 7.404 -0.983 -7.735 162 2HD ARG 27 1HD ARG 27 8.203 -0.367 -6.275 163 HE ARG 27 HE ARG 27 7.362 -3.107 -5.906 164 1HH1 ARG 27 1HH2 ARG 27 9.775 -1.116 -7.435 165 2HH1 ARG 27 2HH2 ARG 27 10.976 -2.359 -7.408 166 1HH2 ARG 27 1HH1 ARG 27 8.939 -4.705 -5.883 167 2HH2 ARG 27 2HH1 ARG 27 10.509 -4.377 -6.537 168 H TYR 28 H TYR 28 4.507 2.560 -4.642 169 HA TYR 28 HA TYR 28 4.053 2.538 -1.681 170 1HB TYR 28 1HB TYR 28 3.243 4.777 -1.894 171 2HB TYR 28 2HB TYR 28 4.674 4.723 -2.914 172 HD1 TYR 28 1HD TYR 28 1.058 5.194 -2.818 173 HD2 TYR 28 2HD TYR 28 4.408 4.466 -5.403 174 HE1 TYR 28 1HE TYR 28 -0.289 5.875 -4.775 175 HE2 TYR 28 2HE TYR 28 3.047 5.154 -7.351 176 HH TYR 28 HH TYR 28 0.897 5.472 -8.050 177 H PHE 29 H PHE 29 1.573 3.140 -1.358 178 HA PHE 29 HA PHE 29 0.040 1.369 -3.195 179 1HB PHE 29 2HB PHE 29 0.082 1.519 -0.166 180 2HB PHE 29 1HB PHE 29 -1.069 0.546 -1.093 181 HD1 PHE 29 1HD PHE 29 2.572 1.057 -0.387 182 HD2 PHE 29 2HD PHE 29 -0.392 -1.443 -2.232 183 HE1 PHE 29 1HE PHE 29 4.291 -0.675 -0.829 184 HE2 PHE 29 2HE PHE 29 1.325 -3.176 -2.657 185 HZ PHE 29 HZ PHE 29 3.668 -2.789 -1.963 186 H LEU 30 H LEU 30 -0.968 2.866 -4.314 187 HA LEU 30 HA LEU 30 -1.976 5.356 -3.318 188 1HB LEU 30 1HB LEU 30 -1.269 4.455 -5.677 189 2HB LEU 30 2HB LEU 30 -2.914 3.854 -5.768 190 HG LEU 30 HG LEU 30 -3.794 5.934 -6.053 191 1HD1 LEU 30 1HD2 LEU 30 -1.486 7.293 -4.687 192 2HD1 LEU 30 2HD2 LEU 30 -2.979 6.851 -3.865 193 3HD1 LEU 30 3HD2 LEU 30 -3.006 8.026 -5.173 194 1HD2 LEU 30 1HD1 LEU 30 -1.252 7.083 -6.891 195 2HD2 LEU 30 2HD1 LEU 30 -2.704 6.748 -7.835 196 3HD2 LEU 30 3HD1 LEU 30 -1.547 5.458 -7.507 197 H ASN 31 H ASN 31 -3.619 5.385 -1.828 198 HA ASN 31 HA ASN 31 -5.690 3.286 -1.799 199 1HB ASN 31 1HB ASN 31 -4.613 4.159 0.255 200 2HB ASN 31 2HB ASN 31 -5.224 5.772 -0.117 201 1HD2 ASN 31 1HD2 ASN 31 -5.841 3.854 2.177 202 2HD2 ASN 31 2HD2 ASN 31 -7.528 3.711 2.165 203 H HIS 32 H HIS 32 -7.247 3.562 -3.365 204 HA HIS 32 HA HIS 32 -8.107 6.209 -4.278 205 1HB HIS 32 1HB HIS 32 -8.152 3.503 -5.139 206 2HB HIS 32 2HB HIS 32 -9.832 4.029 -5.041 207 HD1 HIS 32 1HD HIS 32 -10.219 6.538 -6.205 208 HD2 HIS 32 2HD HIS 32 -6.947 4.297 -7.490 209 HE1 HIS 32 1HE HIS 32 -9.518 7.508 -8.436 210 H ILE 33 H ILE 33 -8.862 4.359 -1.555 211 HA ILE 33 HA ILE 33 -11.726 5.136 -1.466 212 HB ILE 33 HB ILE 33 -10.420 3.981 0.945 213 1HG1 ILE 33 2HG1 ILE 33 -10.535 2.440 -1.672 214 2HG1 ILE 33 1HG1 ILE 33 -9.124 2.713 -0.653 215 1HG2 ILE 33 1HG2 ILE 33 -12.887 4.327 0.559 216 2HG2 ILE 33 2HG2 ILE 33 -12.448 2.679 1.003 217 3HG2 ILE 33 3HG2 ILE 33 -12.812 3.072 -0.677 218 1HD1 ILE 33 1HD1 ILE 33 -9.704 0.551 -0.025 219 2HD1 ILE 33 2HD1 ILE 33 -11.432 0.846 -0.216 220 3HD1 ILE 33 3HD1 ILE 33 -10.574 1.497 1.182 221 H ASP 34 H ASP 34 -8.935 5.417 0.725 222 HA ASP 34 HA ASP 34 -10.084 7.810 2.004 223 1HB ASP 34 1HB ASP 34 -8.816 5.942 3.147 224 2HB ASP 34 2HB ASP 34 -7.363 6.509 2.323 225 H GLN 35 H GLN 35 -8.624 7.431 -0.917 226 HA GLN 35 HA GLN 35 -7.375 8.851 -2.326 227 1HB GLN 35 1HB GLN 35 -8.450 10.841 -0.300 228 2HB GLN 35 2HB GLN 35 -7.886 11.233 -1.923 229 1HG GLN 35 1HG GLN 35 -9.691 10.117 -2.951 230 2HG GLN 35 2HG GLN 35 -10.063 9.191 -1.496 231 1HE2 GLN 35 1HE2 GLN 35 -10.604 12.233 -3.146 232 2HE2 GLN 35 2HE2 GLN 35 -11.657 12.898 -1.991 233 H THR 36 H THR 36 -5.475 7.650 -1.069 234 HA THR 36 HA THR 36 -3.571 9.768 -0.268 235 HB THR 36 HB THR 36 -3.855 7.520 1.676 236 HG1 THR 36 1HG THR 36 -5.935 8.043 1.717 237 1HG2 THR 36 1HG2 THR 36 -2.436 8.866 2.775 238 2HG2 THR 36 2HG2 THR 36 -3.686 10.108 2.849 239 3HG2 THR 36 3HG2 THR 36 -2.563 10.066 1.488 240 H THR 37 H THR 37 -1.445 8.462 0.549 241 HA THR 37 HA THR 37 -1.077 6.021 -1.140 242 HB THR 37 HB THR 37 0.951 6.995 -2.085 243 HG1 THR 37 1HG THR 37 0.300 9.292 -0.557 244 1HG2 THR 37 1HG2 THR 37 -1.592 7.813 -2.700 245 2HG2 THR 37 2HG2 THR 37 -0.153 8.213 -3.637 246 3HG2 THR 37 3HG2 THR 37 -0.771 9.351 -2.440 247 H THR 38 H THR 38 -0.310 4.483 0.267 248 HA THR 38 HA THR 38 1.530 5.406 2.458 249 HB THR 38 HB THR 38 -0.682 4.376 3.097 250 HG1 THR 38 1HG THR 38 0.623 3.995 4.701 251 1HG2 THR 38 1HG2 THR 38 0.485 1.796 2.050 252 2HG2 THR 38 2HG2 THR 38 -0.628 2.779 1.105 253 3HG2 THR 38 3HG2 THR 38 -1.151 2.092 2.638 254 H TRP 39 H TRP 39 3.522 4.271 2.676 255 HA TRP 39 HA TRP 39 4.448 2.922 0.236 256 1HB TRP 39 1HB TRP 39 5.871 3.313 2.889 257 2HB TRP 39 2HB TRP 39 6.613 3.060 1.314 258 HD1 TRP 39 HD TRP 39 4.678 5.699 3.320 259 HE1 TRP 39 1HE TRP 39 5.171 8.022 2.313 260 HE3 TRP 39 3HE TRP 39 7.371 4.347 -0.822 261 HZ2 TRP 39 2HZ TRP 39 6.533 9.153 0.096 262 HZ3 TRP 39 3HZ TRP 39 8.265 6.073 -2.342 263 HH2 TRP 39 HH TRP 39 7.846 8.474 -1.898 264 H GLN 40 H GLN 40 3.995 2.030 3.670 265 HA GLN 40 HA GLN 40 4.769 -0.744 3.270 266 1HB GLN 40 1HB GLN 40 3.807 1.060 5.392 267 2HB GLN 40 2HB GLN 40 3.272 -0.611 5.584 268 1HG GLN 40 1HG GLN 40 5.461 -1.431 5.731 269 2HG GLN 40 2HG GLN 40 6.147 -0.022 4.920 270 1HE2 GLN 40 1HE2 GLN 40 6.005 2.095 6.212 271 2HE2 GLN 40 2HE2 GLN 40 6.117 2.000 7.902 272 H ASP 41 H ASP 41 2.733 -2.166 4.538 273 HA ASP 41 HA ASP 41 0.402 -1.834 2.676 274 1HB ASP 41 2HB ASP 41 1.777 -4.355 3.667 275 2HB ASP 41 1HB ASP 41 0.362 -4.318 2.614 276 HA PRO 42 HA PRO 42 -1.934 -1.855 6.434 277 1HB PRO 42 1HB PRO 42 -4.399 -2.452 5.405 278 2HB PRO 42 2HB PRO 42 -3.644 -0.855 5.243 279 1HG PRO 42 1HG PRO 42 -3.826 -3.082 3.272 280 2HG PRO 42 2HG PRO 42 -3.962 -1.337 3.015 281 1HD PRO 42 1HD PRO 42 -1.712 -2.785 2.456 282 2HD PRO 42 2HD PRO 42 -1.695 -1.058 2.869 283 H ARG 43 H ARG 43 -3.361 -3.404 7.701 284 HA ARG 43 HA ARG 43 -3.682 -5.564 8.607 285 1HB ARG 43 1HB ARG 43 -4.369 -5.479 5.805 286 2HB ARG 43 2HB ARG 43 -3.758 -7.081 6.212 287 1HG ARG 43 2HG ARG 43 -5.842 -7.495 6.999 288 2HG ARG 43 1HG ARG 43 -5.386 -6.483 8.368 289 1HD ARG 43 1HD ARG 43 -6.112 -4.640 6.395 290 2HD ARG 43 2HD ARG 43 -7.315 -5.935 6.245 291 HE ARG 43 HE ARG 43 -6.779 -5.286 9.023 292 1HH1 ARG 43 1HH2 ARG 43 -8.517 -4.282 6.178 293 2HH1 ARG 43 2HH2 ARG 43 -9.751 -3.477 7.083 294 1HH2 ARG 43 1HH1 ARG 43 -8.394 -4.234 10.175 295 2HH2 ARG 43 2HH1 ARG 43 -9.686 -3.449 9.328 296 H LYS 44 H LYS 44 -2.807 -8.071 7.599 297 HA LYS 44 HA LYS 44 0.030 -7.982 6.923 298 1HB LYS 44 1HB LYS 44 0.771 -8.841 9.148 299 2HB LYS 44 2HB LYS 44 0.080 -7.221 9.256 300 1HG LYS 44 1HG LYS 44 -2.011 -9.201 9.504 301 2HG LYS 44 2HG LYS 44 -0.734 -9.524 10.678 302 1HD LYS 44 1HD LYS 44 -1.407 -6.674 10.438 303 2HD LYS 44 2HD LYS 44 -2.752 -7.665 11.001 304 1HE LYS 44 1HE LYS 44 -1.733 -8.110 13.004 305 2HE LYS 44 2HE LYS 44 -0.134 -8.283 12.256 306 1HZ LYS 44 1HZ LYS 44 -0.349 -6.242 13.621 307 2HZ LYS 44 2HZ LYS 44 -1.581 -5.702 12.584 308 3HZ LYS 44 3HZ LYS 44 -0.001 -5.910 11.995 309 1H ACE 45 1H ACE 45 7.536 16.232 2.947 310 2H ACE 45 2H ACE 45 8.609 14.907 3.398 311 3H ACE 45 3H ACE 45 7.441 15.530 4.562 312 HA PRO 46 HA PRO 46 8.064 13.009 1.391 313 1HB PRO 46 2HB PRO 46 8.526 10.423 2.154 314 2HB PRO 46 1HB PRO 46 9.487 11.791 2.750 315 1HG PRO 46 2HG PRO 46 7.266 10.320 4.072 316 2HG PRO 46 1HG PRO 46 8.764 10.966 4.763 317 1HD PRO 46 2HD PRO 46 6.345 12.192 5.012 318 2HD PRO 46 1HD PRO 46 7.893 13.063 5.028 319 H LEU 47 H LEU 47 5.306 11.368 2.844 320 HA LEU 47 HA LEU 47 4.699 9.471 0.828 321 1HB LEU 47 1HB LEU 47 2.734 11.158 2.409 322 2HB LEU 47 2HB LEU 47 2.472 9.532 1.786 323 HG LEU 47 HG LEU 47 4.847 9.564 3.424 324 1HD1 LEU 47 1HD2 LEU 47 3.388 11.552 4.352 325 2HD1 LEU 47 2HD2 LEU 47 4.094 10.386 5.472 326 3HD1 LEU 47 3HD2 LEU 47 2.396 10.253 5.015 327 1HD2 LEU 47 1HD1 LEU 47 2.295 8.291 4.303 328 2HD2 LEU 47 2HD1 LEU 47 3.920 7.610 4.224 329 3HD2 LEU 47 3HD1 LEU 47 2.961 7.775 2.754 330 HA PRO 48 HA PRO 48 3.700 12.189 -2.537 331 1HB PRO 48 2HB PRO 48 2.423 10.390 -4.153 332 2HB PRO 48 1HB PRO 48 4.184 10.426 -3.952 333 1HG PRO 48 1HG PRO 48 2.165 8.627 -2.707 334 2HG PRO 48 2HG PRO 48 3.785 8.254 -3.302 335 1HD PRO 48 1HD PRO 48 3.172 8.593 -0.656 336 2HD PRO 48 2HD PRO 48 4.782 8.892 -1.342 337 HA PRO 49 HA PRO 49 -0.474 13.312 -1.557 338 1HB PRO 49 2HB PRO 49 -0.930 15.077 -3.597 339 2HB PRO 49 1HB PRO 49 0.080 15.466 -2.191 340 1HG PRO 49 1HG PRO 49 0.880 14.656 -4.944 341 2HG PRO 49 2HG PRO 49 1.619 15.841 -3.858 342 1HD PRO 49 1HD PRO 49 2.599 13.316 -4.259 343 2HD PRO 49 2HD PRO 49 2.859 14.252 -2.773 344 H TYR 50 H TYR 50 -2.506 13.888 -3.355 345 HA TYR 50 HA TYR 50 -2.644 11.522 -5.185 346 1HB TYR 50 2HB TYR 50 -3.708 11.388 -2.767 347 2HB TYR 50 1HB TYR 50 -4.988 12.355 -3.500 348 HD1 TYR 50 1HD TYR 50 -4.284 9.135 -2.667 349 HD2 TYR 50 2HD TYR 50 -5.368 11.420 -6.139 350 HE1 TYR 50 1HE TYR 50 -5.229 7.095 -3.716 351 HE2 TYR 50 2HE TYR 50 -6.311 9.381 -7.188 352 HH TYR 50 HH TYR 50 -7.267 7.154 -6.340 Start of MODEL 18 1 H PHE 5 H PHE 5 -6.177 -5.325 19.413 2 HA PHE 5 HA PHE 5 -6.642 -7.092 17.053 3 1HB PHE 5 2HB PHE 5 -8.286 -4.987 18.488 4 2HB PHE 5 1HB PHE 5 -8.840 -5.847 17.052 5 HD1 PHE 5 1HD PHE 5 -7.502 -6.439 20.498 6 HD2 PHE 5 2HD PHE 5 -9.893 -7.934 17.259 7 HE1 PHE 5 1HE PHE 5 -8.228 -8.340 21.913 8 HE2 PHE 5 2HE PHE 5 -10.618 -9.837 18.673 9 HZ PHE 5 HZ PHE 5 -9.786 -10.039 21.000 10 H GLU 6 H GLU 6 -5.112 -6.271 15.547 11 HA GLU 6 HA GLU 6 -5.352 -3.358 14.873 12 1HB GLU 6 2HB GLU 6 -3.165 -4.762 15.618 13 2HB GLU 6 1HB GLU 6 -3.108 -5.043 13.877 14 1HG GLU 6 2HG GLU 6 -1.879 -3.050 14.141 15 2HG GLU 6 1HG GLU 6 -3.482 -2.476 13.678 16 H ILE 7 H ILE 7 -5.299 -6.650 13.548 17 HA ILE 7 HA ILE 7 -6.140 -5.535 10.896 18 HB ILE 7 HB ILE 7 -3.980 -6.831 11.122 19 1HG1 ILE 7 1HG1 ILE 7 -4.508 -8.381 9.196 20 2HG1 ILE 7 2HG1 ILE 7 -6.205 -7.935 9.387 21 1HG2 ILE 7 1HG2 ILE 7 -5.430 -8.493 12.736 22 2HG2 ILE 7 2HG2 ILE 7 -3.908 -8.941 11.966 23 3HG2 ILE 7 3HG2 ILE 7 -5.442 -9.395 11.221 24 1HD1 ILE 7 1HD1 ILE 7 -3.929 -5.992 8.878 25 2HD1 ILE 7 2HD1 ILE 7 -5.635 -5.572 9.016 26 3HD1 ILE 7 3HD1 ILE 7 -5.076 -6.551 7.660 27 HA PRO 8 HA PRO 8 -9.995 -7.527 11.733 28 1HB PRO 8 2HB PRO 8 -11.131 -7.264 9.262 29 2HB PRO 8 1HB PRO 8 -10.951 -5.914 10.396 30 1HG PRO 8 2HG PRO 8 -9.424 -6.549 7.950 31 2HG PRO 8 1HG PRO 8 -9.749 -4.986 8.705 32 1HD PRO 8 1HD PRO 8 -7.361 -6.462 8.856 33 2HD PRO 8 2HD PRO 8 -7.790 -5.048 9.835 34 H ASP 9 H ASP 9 -9.800 -8.431 8.320 35 HA ASP 9 HA ASP 9 -9.932 -11.279 9.112 36 1HB ASP 9 1HB ASP 9 -10.649 -11.507 6.760 37 2HB ASP 9 2HB ASP 9 -11.584 -10.267 7.583 38 H ASP 10 H ASP 10 -7.339 -9.819 9.282 39 HA ASP 10 HA ASP 10 -5.087 -10.132 8.624 40 1HB ASP 10 1HB ASP 10 -5.677 -12.373 9.390 41 2HB ASP 10 2HB ASP 10 -6.392 -12.749 7.822 42 H VAL 11 H VAL 11 -5.990 -8.467 6.821 43 HA VAL 11 HA VAL 11 -5.309 -9.678 4.163 44 HB VAL 11 HB VAL 11 -7.717 -9.304 4.365 45 1HG1 VAL 11 1HG1 VAL 11 -6.929 -6.462 5.078 46 2HG1 VAL 11 2HG1 VAL 11 -7.650 -7.639 6.174 47 3HG1 VAL 11 3HG1 VAL 11 -8.580 -7.020 4.809 48 1HG2 VAL 11 1HG2 VAL 11 -7.976 -7.529 2.555 49 2HG2 VAL 11 2HG2 VAL 11 -6.866 -8.846 2.172 50 3HG2 VAL 11 3HG2 VAL 11 -6.235 -7.278 2.675 51 HA PRO 12 HA PRO 12 -2.384 -6.351 4.152 52 1HB PRO 12 2HB PRO 12 -1.667 -6.447 1.509 53 2HB PRO 12 1HB PRO 12 -1.103 -7.618 2.716 54 1HG PRO 12 2HG PRO 12 -3.230 -7.888 0.657 55 2HG PRO 12 1HG PRO 12 -2.090 -9.092 1.268 56 1HD PRO 12 2HD PRO 12 -4.736 -8.914 2.018 57 2HD PRO 12 1HD PRO 12 -3.465 -9.691 2.981 58 H LEU 13 H LEU 13 -3.517 -5.999 0.820 59 HA LEU 13 HA LEU 13 -4.527 -3.282 1.530 60 1HB LEU 13 2HB LEU 13 -3.745 -4.537 -1.122 61 2HB LEU 13 1HB LEU 13 -4.114 -2.833 -0.856 62 HG LEU 13 HG LEU 13 -2.116 -3.761 1.036 63 1HD1 LEU 13 1HD1 LEU 13 -0.564 -3.669 -1.311 64 2HD1 LEU 13 2HD1 LEU 13 -1.891 -4.770 -1.675 65 3HD1 LEU 13 3HD1 LEU 13 -0.848 -5.075 -0.285 66 1HD2 LEU 13 1HD2 LEU 13 -0.866 -1.838 -0.005 67 2HD2 LEU 13 2HD2 LEU 13 -2.486 -1.414 0.550 68 3HD2 LEU 13 3HD2 LEU 13 -2.184 -1.678 -1.167 69 HA PRO 14 HA PRO 14 -8.552 -5.154 0.765 70 1HB PRO 14 2HB PRO 14 -10.038 -2.930 1.353 71 2HB PRO 14 1HB PRO 14 -9.352 -3.993 2.596 72 1HG PRO 14 2HG PRO 14 -8.376 -1.363 1.593 73 2HG PRO 14 1HG PRO 14 -8.389 -2.006 3.240 74 1HD PRO 14 2HD PRO 14 -6.167 -1.949 1.649 75 2HD PRO 14 1HD PRO 14 -6.418 -3.136 2.944 76 H ALA 15 H ALA 15 -10.650 -3.656 -0.339 77 HA ALA 15 HA ALA 15 -9.852 -3.487 -3.123 78 1HB ALA 15 1HB ALA 15 -12.404 -2.373 -1.989 79 2HB ALA 15 2HB ALA 15 -12.107 -4.110 -1.910 80 3HB ALA 15 3HB ALA 15 -12.158 -3.294 -3.473 81 H GLY 16 H GLY 16 -10.500 -1.445 -4.417 82 1HA GLY 16 1HA GLY 16 -10.211 0.840 -4.860 83 2HA GLY 16 2HA GLY 16 -10.544 1.130 -3.155 84 H TRP 17 H TRP 17 -7.970 -1.069 -3.648 85 HA TRP 17 HA TRP 17 -6.018 1.089 -2.960 86 1HB TRP 17 2HB TRP 17 -6.498 -1.747 -2.240 87 2HB TRP 17 1HB TRP 17 -4.805 -1.278 -2.395 88 HD1 TRP 17 HD TRP 17 -7.831 -0.850 -0.206 89 HE1 TRP 17 1HE TRP 17 -7.200 0.568 1.859 90 HE3 TRP 17 3HE TRP 17 -3.201 0.721 -1.622 91 HZ2 TRP 17 2HZ TRP 17 -4.996 2.164 2.779 92 HZ3 TRP 17 3HZ TRP 17 -1.863 2.183 -0.150 93 HH2 TRP 17 HH TRP 17 -2.739 2.906 2.041 94 H GLU 18 H GLU 18 -4.065 1.252 -4.163 95 HA GLU 18 HA GLU 18 -3.789 -0.611 -6.497 96 1HB GLU 18 1HB GLU 18 -4.363 2.249 -6.412 97 2HB GLU 18 2HB GLU 18 -2.923 1.896 -7.358 98 1HG GLU 18 2HG GLU 18 -4.493 1.563 -9.003 99 2HG GLU 18 1HG GLU 18 -4.499 -0.055 -8.301 100 H MET 19 H MET 19 -1.924 -1.655 -5.539 101 HA MET 19 HA MET 19 0.285 -0.170 -4.428 102 1HB MET 19 1HB MET 19 1.470 -2.334 -4.748 103 2HB MET 19 2HB MET 19 -0.069 -2.545 -3.941 104 1HG MET 19 1HG MET 19 -0.837 -2.809 -6.546 105 2HG MET 19 2HG MET 19 0.812 -3.420 -6.639 106 1HE MET 19 1HE MET 19 -2.574 -4.933 -3.959 107 2HE MET 19 2HE MET 19 -2.381 -3.349 -4.707 108 3HE MET 19 3HE MET 19 -1.436 -3.763 -3.280 109 H ALA 20 H ALA 20 1.713 1.026 -5.568 110 HA ALA 20 HA ALA 20 2.530 0.218 -8.287 111 1HB ALA 20 1HB ALA 20 1.855 2.890 -8.651 112 2HB ALA 20 2HB ALA 20 0.566 2.311 -7.601 113 3HB ALA 20 3HB ALA 20 0.859 1.525 -9.151 114 H LYS 21 H LYS 21 3.737 2.921 -8.755 115 HA LYS 21 HA LYS 21 5.613 2.941 -6.430 116 1HB LYS 21 2HB LYS 21 6.084 2.871 -9.399 117 2HB LYS 21 1HB LYS 21 7.319 3.527 -8.324 118 1HG LYS 21 1HG LYS 21 7.371 1.430 -7.061 119 2HG LYS 21 2HG LYS 21 6.075 0.772 -8.060 120 1HD LYS 21 1HD LYS 21 7.674 -0.009 -9.448 121 2HD LYS 21 2HD LYS 21 8.002 1.666 -9.891 122 1HE LYS 21 1HE LYS 21 9.518 1.739 -7.800 123 2HE LYS 21 2HE LYS 21 9.402 -0.032 -7.812 124 1HZ LYS 21 1HZ LYS 21 10.127 -0.044 -10.105 125 2HZ LYS 21 2HZ LYS 21 11.273 0.789 -9.166 126 3HZ LYS 21 3HZ LYS 21 10.181 1.650 -10.142 127 H THR 22 H THR 22 6.810 4.934 -6.115 128 HA THR 22 HA THR 22 5.325 7.315 -7.209 129 HB THR 22 HB THR 22 4.603 7.121 -4.980 130 HG1 THR 22 1HG THR 22 5.991 8.750 -3.865 131 1HG2 THR 22 1HG2 THR 22 6.253 5.333 -4.335 132 2HG2 THR 22 2HG2 THR 22 6.016 6.553 -3.087 133 3HG2 THR 22 3HG2 THR 22 7.459 6.599 -4.101 134 H SER 23 H SER 23 6.704 9.386 -6.573 135 HA SER 23 HA SER 23 9.147 9.259 -8.096 136 1HB SER 23 2HB SER 23 7.541 11.221 -6.554 137 2HB SER 23 1HB SER 23 9.245 11.627 -6.764 138 HG SER 23 HG SER 23 7.921 12.380 -8.485 139 H SER 24 H SER 24 10.460 7.660 -6.988 140 HA SER 24 HA SER 24 12.338 8.693 -5.107 141 1HB SER 24 1HB SER 24 9.816 7.679 -4.050 142 2HB SER 24 2HB SER 24 11.195 6.799 -3.390 143 HG SER 24 HG SER 24 12.048 8.684 -2.646 144 H GLY 25 H GLY 25 10.666 5.865 -6.350 145 1HA GLY 25 1HA GLY 25 11.970 4.182 -7.605 146 2HA GLY 25 2HA GLY 25 13.290 4.445 -6.463 147 H GLN 26 H GLN 26 9.989 4.303 -5.341 148 HA GLN 26 HA GLN 26 10.424 1.511 -4.359 149 1HB GLN 26 2HB GLN 26 9.706 4.020 -2.826 150 2HB GLN 26 1HB GLN 26 9.453 2.404 -2.164 151 1HG GLN 26 2HG GLN 26 12.135 2.876 -3.324 152 2HG GLN 26 1HG GLN 26 11.772 3.818 -1.877 153 1HE2 GLN 26 1HE2 GLN 26 10.213 2.063 -0.375 154 2HE2 GLN 26 2HE2 GLN 26 11.097 0.660 -0.009 155 H ARG 27 H ARG 27 8.430 0.392 -3.844 156 HA ARG 27 HA ARG 27 6.177 1.210 -5.528 157 1HB ARG 27 1HB ARG 27 7.205 -1.195 -4.334 158 2HB ARG 27 2HB ARG 27 5.534 -0.995 -3.833 159 1HG ARG 27 1HG ARG 27 5.470 -0.296 -6.513 160 2HG ARG 27 2HG ARG 27 6.600 -1.651 -6.471 161 1HD ARG 27 1HD ARG 27 3.970 -1.810 -4.995 162 2HD ARG 27 2HD ARG 27 4.073 -2.214 -6.721 163 HE ARG 27 HE ARG 27 6.199 -3.469 -5.191 164 1HH1 ARG 27 1HH2 ARG 27 2.838 -3.699 -6.071 165 2HH1 ARG 27 2HH2 ARG 27 2.788 -5.415 -5.860 166 1HH2 ARG 27 1HH1 ARG 27 6.108 -5.695 -4.923 167 2HH2 ARG 27 2HH1 ARG 27 4.623 -6.538 -5.215 168 H TYR 28 H TYR 28 4.702 2.620 -4.760 169 HA TYR 28 HA TYR 28 4.152 2.606 -1.831 170 1HB TYR 28 1HB TYR 28 3.512 4.865 -2.036 171 2HB TYR 28 2HB TYR 28 4.881 4.731 -3.122 172 HD1 TYR 28 1HD TYR 28 2.760 6.890 -3.195 173 HD2 TYR 28 2HD TYR 28 3.022 3.137 -5.262 174 HE1 TYR 28 1HE TYR 28 1.431 7.807 -5.060 175 HE2 TYR 28 2HE TYR 28 1.705 4.062 -7.115 176 HH TYR 28 HH TYR 28 1.176 6.251 -8.076 177 H PHE 29 H PHE 29 1.749 3.202 -1.437 178 HA PHE 29 HA PHE 29 0.145 1.472 -3.258 179 1HB PHE 29 2HB PHE 29 0.288 1.647 -0.234 180 2HB PHE 29 1HB PHE 29 -0.956 0.732 -1.098 181 HD1 PHE 29 1HD PHE 29 -0.480 -1.368 -2.062 182 HD2 PHE 29 2HD PHE 29 2.781 1.100 -0.752 183 HE1 PHE 29 1HE PHE 29 1.103 -3.210 -2.544 184 HE2 PHE 29 2HE PHE 29 4.359 -0.748 -1.230 185 HZ PHE 29 HZ PHE 29 3.522 -2.902 -2.127 186 H LEU 30 H LEU 30 -0.912 2.929 -4.370 187 HA LEU 30 HA LEU 30 -1.902 5.452 -3.360 188 1HB LEU 30 1HB LEU 30 -1.256 4.273 -5.751 189 2HB LEU 30 2HB LEU 30 -3.005 4.224 -5.824 190 HG LEU 30 HG LEU 30 -3.162 6.614 -5.593 191 1HD1 LEU 30 1HD2 LEU 30 -0.561 6.332 -4.389 192 2HD1 LEU 30 2HD2 LEU 30 -1.623 7.739 -4.419 193 3HD1 LEU 30 3HD2 LEU 30 -0.467 7.484 -5.719 194 1HD2 LEU 30 1HD1 LEU 30 -2.792 6.165 -7.844 195 2HD2 LEU 30 2HD1 LEU 30 -1.177 5.519 -7.549 196 3HD2 LEU 30 3HD1 LEU 30 -1.452 7.261 -7.497 197 H ASN 31 H ASN 31 -3.515 5.417 -1.858 198 HA ASN 31 HA ASN 31 -5.608 3.344 -1.889 199 1HB ASN 31 1HB ASN 31 -4.514 4.183 0.182 200 2HB ASN 31 2HB ASN 31 -5.148 5.794 -0.153 201 1HD2 ASN 31 1HD2 ASN 31 -5.748 3.972 2.149 202 2HD2 ASN 31 2HD2 ASN 31 -7.423 3.740 2.118 203 H HIS 32 H HIS 32 -7.196 3.660 -3.411 204 HA HIS 32 HA HIS 32 -8.015 6.345 -4.271 205 1HB HIS 32 1HB HIS 32 -8.377 3.518 -5.026 206 2HB HIS 32 2HB HIS 32 -9.789 4.529 -5.330 207 HD1 HIS 32 1HD HIS 32 -9.497 6.527 -6.996 208 HD2 HIS 32 2HD HIS 32 -6.130 4.096 -6.651 209 HE1 HIS 32 1HE HIS 32 -7.969 7.144 -8.919 210 H ILE 33 H ILE 33 -8.802 4.413 -1.613 211 HA ILE 33 HA ILE 33 -11.668 5.169 -1.522 212 HB ILE 33 HB ILE 33 -10.322 4.037 0.886 213 1HG1 ILE 33 2HG1 ILE 33 -10.473 2.503 -1.730 214 2HG1 ILE 33 1HG1 ILE 33 -9.054 2.763 -0.718 215 1HG2 ILE 33 1HG2 ILE 33 -12.394 3.144 1.238 216 2HG2 ILE 33 2HG2 ILE 33 -12.613 2.714 -0.457 217 3HG2 ILE 33 3HG2 ILE 33 -12.883 4.374 0.073 218 1HD1 ILE 33 1HD1 ILE 33 -9.516 0.749 0.195 219 2HD1 ILE 33 2HD1 ILE 33 -11.143 0.721 -0.488 220 3HD1 ILE 33 3HD1 ILE 33 -10.838 1.567 1.029 221 H ASP 34 H ASP 34 -8.922 5.472 0.716 222 HA ASP 34 HA ASP 34 -10.092 7.919 1.895 223 1HB ASP 34 1HB ASP 34 -8.114 5.854 2.534 224 2HB ASP 34 2HB ASP 34 -7.566 7.470 2.974 225 H GLN 35 H GLN 35 -8.504 7.445 -0.917 226 HA GLN 35 HA GLN 35 -7.083 8.758 -2.265 227 1HB GLN 35 2HB GLN 35 -8.150 10.867 -0.361 228 2HB GLN 35 1HB GLN 35 -7.519 11.157 -1.981 229 1HG GLN 35 2HG GLN 35 -9.491 9.127 -2.217 230 2HG GLN 35 1HG GLN 35 -10.183 10.397 -1.208 231 1HE2 GLN 35 1HE2 GLN 35 -11.187 12.011 -2.408 232 2HE2 GLN 35 2HE2 GLN 35 -10.750 12.479 -3.979 233 H THR 36 H THR 36 -5.207 7.602 -1.118 234 HA THR 36 HA THR 36 -3.373 9.651 -0.040 235 HB THR 36 HB THR 36 -3.566 7.274 1.711 236 HG1 THR 36 1HG THR 36 -5.554 7.555 2.295 237 1HG2 THR 36 1HG2 THR 36 -2.910 10.143 1.836 238 2HG2 THR 36 2HG2 THR 36 -2.219 8.788 2.728 239 3HG2 THR 36 3HG2 THR 36 -3.734 9.516 3.263 240 H THR 37 H THR 37 -1.217 8.430 0.623 241 HA THR 37 HA THR 37 -0.755 6.098 -1.200 242 HB THR 37 HB THR 37 1.242 7.188 -2.053 243 HG1 THR 37 1HG THR 37 1.482 9.480 -1.277 244 1HG2 THR 37 1HG2 THR 37 -1.333 8.077 -2.556 245 2HG2 THR 37 2HG2 THR 37 0.094 8.462 -3.516 246 3HG2 THR 37 3HG2 THR 37 -0.445 9.569 -2.253 247 H THR 38 H THR 38 -0.098 4.502 0.215 248 HA THR 38 HA THR 38 1.814 5.304 2.392 249 HB THR 38 HB THR 38 -0.451 4.410 3.056 250 HG1 THR 38 1HG THR 38 1.334 4.119 4.413 251 1HG2 THR 38 1HG2 THR 38 -0.547 2.824 1.068 252 2HG2 THR 38 2HG2 THR 38 -1.047 2.141 2.613 253 3HG2 THR 38 3HG2 THR 38 0.551 1.777 1.962 254 H TRP 39 H TRP 39 3.816 4.264 2.380 255 HA TRP 39 HA TRP 39 4.666 2.866 0.015 256 1HB TRP 39 1HB TRP 39 5.963 2.845 2.758 257 2HB TRP 39 2HB TRP 39 6.764 2.652 1.204 258 HD1 TRP 39 HD TRP 39 5.382 5.255 3.570 259 HE1 TRP 39 1HE TRP 39 6.055 7.603 2.749 260 HE3 TRP 39 3HE TRP 39 7.304 4.097 -1.041 261 HZ2 TRP 39 2HZ TRP 39 7.247 8.824 0.480 262 HZ3 TRP 39 3HZ TRP 39 8.213 5.877 -2.488 263 HH2 TRP 39 HH TRP 39 8.184 8.240 -1.743 264 H GLN 40 H GLN 40 3.631 1.774 3.230 265 HA GLN 40 HA GLN 40 2.924 -0.859 2.205 266 1HB GLN 40 1HB GLN 40 5.491 -0.762 2.435 267 2HB GLN 40 2HB GLN 40 5.214 -0.734 4.176 268 1HG GLN 40 2HG GLN 40 4.655 -2.932 4.233 269 2HG GLN 40 1HG GLN 40 3.665 -2.805 2.779 270 1HE2 GLN 40 1HE2 GLN 40 7.187 -2.216 3.323 271 2HE2 GLN 40 2HE2 GLN 40 7.702 -3.289 2.113 272 H ASP 41 H ASP 41 1.828 1.399 3.866 273 HA ASP 41 HA ASP 41 1.136 -0.197 6.313 274 1HB ASP 41 2HB ASP 41 1.934 2.659 5.874 275 2HB ASP 41 1HB ASP 41 0.822 2.290 7.193 276 HA PRO 42 HA PRO 42 -2.581 1.311 3.790 277 1HB PRO 42 1HB PRO 42 -3.452 -1.110 2.858 278 2HB PRO 42 2HB PRO 42 -2.324 -0.079 1.962 279 1HG PRO 42 1HG PRO 42 -1.780 -2.484 3.634 280 2HG PRO 42 2HG PRO 42 -1.043 -1.987 2.104 281 1HD PRO 42 1HD PRO 42 0.147 -1.647 4.540 282 2HD PRO 42 2HD PRO 42 0.462 -0.602 3.139 283 H ARG 43 H ARG 43 -2.379 -1.898 5.392 284 HA ARG 43 HA ARG 43 -4.166 -1.050 7.543 285 1HB ARG 43 2HB ARG 43 -5.311 -1.814 5.124 286 2HB ARG 43 1HB ARG 43 -5.403 -3.279 6.102 287 1HG ARG 43 2HG ARG 43 -6.218 -1.540 7.958 288 2HG ARG 43 1HG ARG 43 -6.701 -0.622 6.532 289 1HD ARG 43 1HD ARG 43 -7.586 -3.160 5.901 290 2HD ARG 43 2HD ARG 43 -7.874 -3.082 7.650 291 HE ARG 43 HE ARG 43 -8.693 -0.598 6.602 292 1HH1 ARG 43 1HH2 ARG 43 -9.539 -3.956 6.247 293 2HH1 ARG 43 2HH2 ARG 43 -11.189 -3.614 5.866 294 1HH2 ARG 43 1HH1 ARG 43 -10.842 -0.179 6.104 295 2HH2 ARG 43 2HH1 ARG 43 -11.925 -1.492 5.787 296 H LYS 44 H LYS 44 -1.526 -2.450 7.054 297 HA LYS 44 HA LYS 44 -1.853 -4.543 9.067 298 1HB LYS 44 1HB LYS 44 -2.677 -5.536 6.889 299 2HB LYS 44 2HB LYS 44 -1.047 -5.321 6.248 300 1HG LYS 44 2HG LYS 44 -1.315 -6.713 8.875 301 2HG LYS 44 1HG LYS 44 -1.806 -7.601 7.433 302 1HD LYS 44 1HD LYS 44 0.499 -6.687 6.490 303 2HD LYS 44 2HD LYS 44 0.904 -6.581 8.203 304 1HE LYS 44 1HE LYS 44 -0.179 -9.091 6.877 305 2HE LYS 44 2HE LYS 44 1.540 -8.794 7.198 306 1HZ LYS 44 1HZ LYS 44 0.740 -9.906 9.097 307 2HZ LYS 44 2HZ LYS 44 -0.689 -8.988 9.147 308 3HZ LYS 44 3HZ LYS 44 0.797 -8.272 9.550 309 1H ACE 45 1H ACE 45 6.977 13.271 5.827 310 2H ACE 45 2H ACE 45 5.840 13.661 4.537 311 3H ACE 45 3H ACE 45 7.058 14.839 5.026 312 HA PRO 46 HA PRO 46 8.801 11.733 2.007 313 1HB PRO 46 2HB PRO 46 9.254 9.153 2.791 314 2HB PRO 46 1HB PRO 46 10.416 10.464 3.073 315 1HG PRO 46 2HG PRO 46 8.467 9.226 4.947 316 2HG PRO 46 1HG PRO 46 10.124 9.776 5.241 317 1HD PRO 46 2HD PRO 46 7.920 11.201 5.966 318 2HD PRO 46 1HD PRO 46 9.486 11.944 5.578 319 H LEU 47 H LEU 47 6.608 11.952 1.155 320 HA LEU 47 HA LEU 47 5.305 9.441 0.571 321 1HB LEU 47 2HB LEU 47 4.690 9.753 2.956 322 2HB LEU 47 1HB LEU 47 3.977 11.316 2.557 323 HG LEU 47 HG LEU 47 3.033 9.055 0.901 324 1HD1 LEU 47 1HD2 LEU 47 2.779 7.692 2.722 325 2HD1 LEU 47 2HD2 LEU 47 1.374 8.716 3.024 326 3HD1 LEU 47 3HD2 LEU 47 2.891 9.032 3.864 327 1HD2 LEU 47 1HD1 LEU 47 1.222 10.814 2.464 328 2HD2 LEU 47 2HD1 LEU 47 1.152 10.355 0.764 329 3HD2 LEU 47 3HD1 LEU 47 2.263 11.619 1.291 330 HA PRO 48 HA PRO 48 4.059 12.381 -2.555 331 1HB PRO 48 2HB PRO 48 2.617 10.655 -4.115 332 2HB PRO 48 1HB PRO 48 4.389 10.711 -4.118 333 1HG PRO 48 2HG PRO 48 2.550 8.809 -2.749 334 2HG PRO 48 1HG PRO 48 4.092 8.499 -3.555 335 1HD PRO 48 1HD PRO 48 3.805 8.673 -0.843 336 2HD PRO 48 2HD PRO 48 5.315 9.055 -1.700 337 HA PRO 49 HA PRO 49 0.026 13.388 -1.019 338 1HB PRO 49 2HB PRO 49 -0.665 15.294 -2.856 339 2HB PRO 49 1HB PRO 49 0.499 15.588 -1.551 340 1HG PRO 49 2HG PRO 49 0.982 14.990 -4.428 341 2HG PRO 49 1HG PRO 49 1.838 16.099 -3.348 342 1HD PRO 49 1HD PRO 49 2.768 13.621 -4.045 343 2HD PRO 49 2HD PRO 49 3.195 14.448 -2.532 344 H TYR 50 H TYR 50 -2.224 14.020 -2.445 345 HA TYR 50 HA TYR 50 -2.639 12.320 -4.771 346 1HB TYR 50 2HB TYR 50 -2.392 10.776 -2.733 347 2HB TYR 50 1HB TYR 50 -3.930 11.441 -2.179 348 HD1 TYR 50 1HD TYR 50 -2.366 9.955 -5.251 349 HD2 TYR 50 2HD TYR 50 -5.911 10.419 -2.871 350 HE1 TYR 50 1HE TYR 50 -3.580 8.406 -6.758 351 HE2 TYR 50 2HE TYR 50 -7.126 8.869 -4.377 352 HH TYR 50 HH TYR 50 -6.551 7.021 -5.961 Start of MODEL 19 1 H PHE 5 H PHE 5 6.423 -12.620 16.162 2 HA PHE 5 HA PHE 5 7.312 -11.311 14.406 3 1HB PHE 5 2HB PHE 5 9.340 -12.499 15.951 4 2HB PHE 5 1HB PHE 5 9.855 -12.713 14.277 5 HD1 PHE 5 1HD PHE 5 8.509 -10.132 16.633 6 HD2 PHE 5 2HD PHE 5 10.827 -10.925 13.106 7 HE1 PHE 5 1HE PHE 5 9.167 -7.743 16.530 8 HE2 PHE 5 2HE PHE 5 11.486 -8.536 13.002 9 HZ PHE 5 HZ PHE 5 10.655 -6.946 14.714 10 H GLU 6 H GLU 6 8.966 -11.860 12.296 11 HA GLU 6 HA GLU 6 8.931 -12.847 10.147 12 1HB GLU 6 1HB GLU 6 9.640 -14.668 11.985 13 2HB GLU 6 2HB GLU 6 8.152 -15.431 11.428 14 1HG GLU 6 2HG GLU 6 9.130 -14.923 9.036 15 2HG GLU 6 1HG GLU 6 10.667 -14.844 9.896 16 H ILE 7 H ILE 7 6.448 -11.652 10.995 17 HA ILE 7 HA ILE 7 4.165 -13.335 10.650 18 HB ILE 7 HB ILE 7 3.031 -11.170 10.261 19 1HG1 ILE 7 1HG1 ILE 7 5.823 -9.988 10.184 20 2HG1 ILE 7 2HG1 ILE 7 4.852 -10.290 8.743 21 1HG2 ILE 7 1HG2 ILE 7 4.889 -10.165 12.235 22 2HG2 ILE 7 2HG2 ILE 7 4.612 -11.888 12.489 23 3HG2 ILE 7 3HG2 ILE 7 3.249 -10.769 12.467 24 1HD1 ILE 7 1HD1 ILE 7 3.391 -8.847 10.841 25 2HD1 ILE 7 2HD1 ILE 7 3.536 -8.483 9.121 26 3HD1 ILE 7 3HD1 ILE 7 4.797 -7.967 10.241 27 HA PRO 8 HA PRO 8 4.367 -14.088 6.298 28 1HB PRO 8 1HB PRO 8 1.742 -14.711 5.839 29 2HB PRO 8 2HB PRO 8 2.872 -15.816 6.643 30 1HG PRO 8 2HG PRO 8 0.796 -14.034 7.821 31 2HG PRO 8 1HG PRO 8 1.268 -15.673 8.287 32 1HD PRO 8 1HD PRO 8 2.069 -13.425 9.619 33 2HD PRO 8 2HD PRO 8 3.004 -14.935 9.586 34 H ASP 9 H ASP 9 2.680 -13.465 4.316 35 HA ASP 9 HA ASP 9 1.537 -10.764 4.666 36 1HB ASP 9 2HB ASP 9 4.241 -11.167 3.958 37 2HB ASP 9 1HB ASP 9 3.420 -10.717 2.463 38 H ASP 10 H ASP 10 0.481 -13.370 3.836 39 HA ASP 10 HA ASP 10 0.262 -13.632 1.002 40 1HB ASP 10 1HB ASP 10 -1.698 -15.031 1.662 41 2HB ASP 10 2HB ASP 10 -0.271 -15.381 2.629 42 H VAL 11 H VAL 11 -1.465 -11.634 3.345 43 HA VAL 11 HA VAL 11 -3.489 -10.819 1.346 44 HB VAL 11 HB VAL 11 -2.965 -9.970 4.211 45 1HG1 VAL 11 1HG2 VAL 11 -5.662 -9.847 2.967 46 2HG1 VAL 11 2HG2 VAL 11 -4.491 -8.654 2.406 47 3HG1 VAL 11 3HG2 VAL 11 -4.903 -8.747 4.117 48 1HG2 VAL 11 1HG1 VAL 11 -4.652 -12.154 2.976 49 2HG2 VAL 11 2HG1 VAL 11 -4.970 -11.527 4.594 50 3HG2 VAL 11 3HG1 VAL 11 -3.429 -12.307 4.238 51 HA PRO 12 HA PRO 12 -0.611 -7.468 0.403 52 1HB PRO 12 1HB PRO 12 -1.804 -6.719 -1.945 53 2HB PRO 12 2HB PRO 12 -0.676 -8.081 -1.817 54 1HG PRO 12 2HG PRO 12 -3.630 -8.081 -2.041 55 2HG PRO 12 1HG PRO 12 -2.451 -9.253 -2.633 56 1HD PRO 12 2HD PRO 12 -4.025 -9.543 -0.358 57 2HD PRO 12 1HD PRO 12 -2.561 -10.474 -0.726 58 H LEU 13 H LEU 13 -3.644 -6.412 -1.089 59 HA LEU 13 HA LEU 13 -4.149 -4.558 1.192 60 1HB LEU 13 1HB LEU 13 -3.612 -3.879 -1.712 61 2HB LEU 13 2HB LEU 13 -4.368 -2.741 -0.597 62 HG LEU 13 HG LEU 13 -2.282 -3.409 0.927 63 1HD1 LEU 13 1HD2 LEU 13 -0.503 -4.344 -0.137 64 2HD1 LEU 13 2HD2 LEU 13 -0.769 -3.401 -1.602 65 3HD1 LEU 13 3HD2 LEU 13 -1.695 -4.876 -1.323 66 1HD2 LEU 13 1HD1 LEU 13 -1.031 -1.488 -0.206 67 2HD2 LEU 13 2HD1 LEU 13 -2.678 -1.134 0.312 68 3HD2 LEU 13 3HD1 LEU 13 -2.341 -1.459 -1.387 69 HA PRO 14 HA PRO 14 -8.327 -5.558 0.243 70 1HB PRO 14 2HB PRO 14 -9.626 -3.333 1.168 71 2HB PRO 14 1HB PRO 14 -8.932 -4.568 2.234 72 1HG PRO 14 1HG PRO 14 -7.868 -1.896 1.475 73 2HG PRO 14 2HG PRO 14 -7.790 -2.741 3.026 74 1HD PRO 14 2HD PRO 14 -5.706 -2.591 1.248 75 2HD PRO 14 1HD PRO 14 -5.904 -3.892 2.439 76 H ALA 15 H ALA 15 -10.411 -3.949 -0.580 77 HA ALA 15 HA ALA 15 -9.769 -3.466 -3.368 78 1HB ALA 15 1HB ALA 15 -12.029 -3.606 -3.521 79 2HB ALA 15 2HB ALA 15 -12.265 -2.339 -2.318 80 3HB ALA 15 3HB ALA 15 -11.997 -4.005 -1.804 81 H GLY 16 H GLY 16 -10.423 -1.310 -4.405 82 1HA GLY 16 1HA GLY 16 -10.145 1.009 -4.618 83 2HA GLY 16 2HA GLY 16 -10.426 1.118 -2.880 84 H TRP 17 H TRP 17 -7.874 -1.016 -3.681 85 HA TRP 17 HA TRP 17 -5.887 1.098 -2.930 86 1HB TRP 17 2HB TRP 17 -6.385 -1.748 -2.229 87 2HB TRP 17 1HB TRP 17 -4.693 -1.261 -2.362 88 HD1 TRP 17 HD TRP 17 -7.772 -0.836 -0.232 89 HE1 TRP 17 1HE TRP 17 -7.174 0.556 1.863 90 HE3 TRP 17 3HE TRP 17 -3.084 0.678 -1.515 91 HZ2 TRP 17 2HZ TRP 17 -4.968 2.108 2.852 92 HZ3 TRP 17 3HZ TRP 17 -1.763 2.106 0.004 93 HH2 TRP 17 HH TRP 17 -2.683 2.821 2.178 94 H GLU 18 H GLU 18 -4.064 1.352 -4.255 95 HA GLU 18 HA GLU 18 -3.804 -0.564 -6.554 96 1HB GLU 18 1HB GLU 18 -4.308 2.314 -6.452 97 2HB GLU 18 2HB GLU 18 -2.906 1.916 -7.440 98 1HG GLU 18 2HG GLU 18 -4.741 1.793 -8.936 99 2HG GLU 18 1HG GLU 18 -4.387 0.116 -8.522 100 H MET 19 H MET 19 -1.945 -1.645 -5.627 101 HA MET 19 HA MET 19 0.305 -0.201 -4.540 102 1HB MET 19 1HB MET 19 1.455 -2.381 -4.887 103 2HB MET 19 2HB MET 19 -0.066 -2.570 -4.043 104 1HG MET 19 1HG MET 19 -0.906 -2.838 -6.623 105 2HG MET 19 2HG MET 19 0.737 -3.446 -6.770 106 1HE MET 19 1HE MET 19 -1.619 -4.438 -3.220 107 2HE MET 19 2HE MET 19 -2.818 -4.609 -4.499 108 3HE MET 19 3HE MET 19 -1.909 -3.107 -4.349 109 H ALA 20 H ALA 20 1.717 0.983 -5.691 110 HA ALA 20 HA ALA 20 2.552 0.152 -8.392 111 1HB ALA 20 1HB ALA 20 1.846 2.820 -8.791 112 2HB ALA 20 2HB ALA 20 0.542 2.213 -7.775 113 3HB ALA 20 3HB ALA 20 0.896 1.431 -9.313 114 H LYS 21 H LYS 21 3.734 2.861 -8.896 115 HA LYS 21 HA LYS 21 5.618 2.901 -6.575 116 1HB LYS 21 2HB LYS 21 6.580 1.792 -8.530 117 2HB LYS 21 1HB LYS 21 6.159 3.169 -9.546 118 1HG LYS 21 2HG LYS 21 7.629 4.604 -8.100 119 2HG LYS 21 1HG LYS 21 8.137 3.146 -7.249 120 1HD LYS 21 2HD LYS 21 9.795 3.191 -8.839 121 2HD LYS 21 1HD LYS 21 8.573 2.327 -9.773 122 1HE LYS 21 2HE LYS 21 8.236 5.238 -9.921 123 2HE LYS 21 1HE LYS 21 9.799 4.693 -10.558 124 1HZ LYS 21 1HZ LYS 21 8.467 2.865 -11.680 125 2HZ LYS 21 2HZ LYS 21 8.290 4.425 -12.327 126 3HZ LYS 21 3HZ LYS 21 7.084 3.778 -11.322 127 H THR 22 H THR 22 6.695 4.896 -6.134 128 HA THR 22 HA THR 22 5.206 7.282 -7.209 129 HB THR 22 HB THR 22 4.483 7.071 -4.993 130 HG1 THR 22 1HG THR 22 5.200 9.106 -5.108 131 1HG2 THR 22 1HG2 THR 22 5.902 6.445 -3.099 132 2HG2 THR 22 2HG2 THR 22 7.320 6.404 -4.147 133 3HG2 THR 22 3HG2 THR 22 6.032 5.221 -4.361 134 H SER 23 H SER 23 6.561 9.359 -6.555 135 HA SER 23 HA SER 23 9.038 9.240 -8.043 136 1HB SER 23 1HB SER 23 7.474 11.249 -6.454 137 2HB SER 23 2HB SER 23 9.117 11.651 -6.952 138 HG SER 23 HG SER 23 7.400 12.222 -8.461 139 H SER 24 H SER 24 10.362 7.707 -6.864 140 HA SER 24 HA SER 24 12.145 8.832 -4.938 141 1HB SER 24 2HB SER 24 9.625 7.742 -3.961 142 2HB SER 24 1HB SER 24 11.007 6.911 -3.246 143 HG SER 24 HG SER 24 11.783 8.837 -2.503 144 H GLY 25 H GLY 25 10.619 5.927 -6.195 145 1HA GLY 25 2HA GLY 25 12.059 4.303 -7.401 146 2HA GLY 25 1HA GLY 25 13.296 4.598 -6.177 147 H GLN 26 H GLN 26 9.940 4.354 -5.254 148 HA GLN 26 HA GLN 26 10.374 1.553 -4.302 149 1HB GLN 26 2HB GLN 26 9.352 3.898 -2.666 150 2HB GLN 26 1HB GLN 26 9.569 2.248 -2.085 151 1HG GLN 26 2HG GLN 26 12.003 2.425 -2.639 152 2HG GLN 26 1HG GLN 26 11.747 4.114 -3.074 153 1HE2 GLN 26 1HE2 GLN 26 12.195 5.527 -1.384 154 2HE2 GLN 26 2HE2 GLN 26 12.046 5.159 0.267 155 H ARG 27 H ARG 27 8.377 0.401 -3.912 156 HA ARG 27 HA ARG 27 6.166 1.301 -5.615 157 1HB ARG 27 1HB ARG 27 7.147 -1.172 -4.435 158 2HB ARG 27 2HB ARG 27 5.411 -1.003 -4.196 159 1HG ARG 27 2HG ARG 27 5.413 -1.935 -6.313 160 2HG ARG 27 1HG ARG 27 5.484 -0.219 -6.729 161 1HD ARG 27 2HD ARG 27 7.702 -0.342 -7.401 162 2HD ARG 27 1HD ARG 27 8.079 -1.652 -6.265 163 HE ARG 27 HE ARG 27 6.175 -2.701 -8.051 164 1HH1 ARG 27 1HH2 ARG 27 9.378 -1.348 -8.217 165 2HH1 ARG 27 2HH2 ARG 27 9.818 -2.279 -9.607 166 1HH2 ARG 27 1HH1 ARG 27 6.770 -3.899 -9.854 167 2HH2 ARG 27 2HH1 ARG 27 8.354 -3.712 -10.528 168 H TYR 28 H TYR 28 4.641 2.623 -4.814 169 HA TYR 28 HA TYR 28 4.058 2.482 -1.892 170 1HB TYR 28 1HB TYR 28 3.263 4.711 -2.058 171 2HB TYR 28 2HB TYR 28 4.700 4.675 -3.063 172 HD1 TYR 28 1HD TYR 28 2.923 3.014 -5.298 173 HD2 TYR 28 2HD TYR 28 2.603 6.794 -3.277 174 HE1 TYR 28 1HE TYR 28 1.703 3.931 -7.212 175 HE2 TYR 28 2HE TYR 28 1.365 7.693 -5.206 176 HH TYR 28 HH TYR 28 1.436 6.707 -8.053 177 H PHE 29 H PHE 29 1.640 3.068 -1.529 178 HA PHE 29 HA PHE 29 0.033 1.350 -3.358 179 1HB PHE 29 2HB PHE 29 0.143 1.479 -0.321 180 2HB PHE 29 1HB PHE 29 -1.048 0.537 -1.234 181 HD1 PHE 29 1HD PHE 29 -0.462 -1.505 -2.287 182 HD2 PHE 29 2HD PHE 29 2.636 0.999 -0.687 183 HE1 PHE 29 1HE PHE 29 1.198 -3.281 -2.747 184 HE2 PHE 29 2HE PHE 29 4.297 -0.786 -1.145 185 HZ PHE 29 HZ PHE 29 3.578 -2.923 -2.175 186 H LEU 30 H LEU 30 -0.979 2.926 -4.425 187 HA LEU 30 HA LEU 30 -1.857 5.391 -3.227 188 1HB LEU 30 1HB LEU 30 -1.557 4.154 -5.788 189 2HB LEU 30 2HB LEU 30 -3.205 4.763 -5.686 190 HG LEU 30 HG LEU 30 -0.663 6.334 -5.243 191 1HD1 LEU 30 1HD1 LEU 30 -1.216 7.453 -7.268 192 2HD1 LEU 30 2HD1 LEU 30 -2.841 6.767 -7.283 193 3HD1 LEU 30 3HD1 LEU 30 -1.448 5.737 -7.605 194 1HD2 LEU 30 1HD2 LEU 30 -2.756 6.904 -3.794 195 2HD2 LEU 30 2HD2 LEU 30 -3.394 7.532 -5.309 196 3HD2 LEU 30 3HD2 LEU 30 -1.904 8.192 -4.641 197 H ASN 31 H ASN 31 -3.401 5.269 -1.672 198 HA ASN 31 HA ASN 31 -5.530 3.282 -1.651 199 1HB ASN 31 1HB ASN 31 -4.441 4.200 0.365 200 2HB ASN 31 2HB ASN 31 -5.005 5.815 -0.059 201 1HD2 ASN 31 1HD2 ASN 31 -5.647 3.932 2.286 202 2HD2 ASN 31 2HD2 ASN 31 -7.337 3.872 2.311 203 H HIS 32 H HIS 32 -7.050 3.532 -3.280 204 HA HIS 32 HA HIS 32 -7.931 6.161 -4.217 205 1HB HIS 32 1HB HIS 32 -8.119 3.341 -4.927 206 2HB HIS 32 2HB HIS 32 -9.669 4.160 -5.128 207 HD1 HIS 32 1HD HIS 32 -9.777 6.125 -6.843 208 HD2 HIS 32 2HD HIS 32 -6.077 4.208 -6.698 209 HE1 HIS 32 1HE HIS 32 -8.484 6.909 -8.875 210 H ILE 33 H ILE 33 -8.638 4.487 -1.424 211 HA ILE 33 HA ILE 33 -11.552 5.042 -1.407 212 HB ILE 33 HB ILE 33 -10.102 4.256 1.086 213 1HG1 ILE 33 1HG1 ILE 33 -10.225 2.472 -1.363 214 2HG1 ILE 33 2HG1 ILE 33 -8.807 2.890 -0.409 215 1HG2 ILE 33 1HG2 ILE 33 -12.644 4.441 0.614 216 2HG2 ILE 33 2HG2 ILE 33 -12.068 3.021 1.486 217 3HG2 ILE 33 3HG2 ILE 33 -12.454 2.904 -0.231 218 1HD1 ILE 33 1HD1 ILE 33 -11.123 1.138 0.448 219 2HD1 ILE 33 2HD1 ILE 33 -9.877 1.715 1.553 220 3HD1 ILE 33 3HD1 ILE 33 -9.444 0.652 0.214 221 H ASP 34 H ASP 34 -8.794 5.806 0.698 222 HA ASP 34 HA ASP 34 -10.155 8.321 1.552 223 1HB ASP 34 2HB ASP 34 -7.871 6.608 2.526 224 2HB ASP 34 1HB ASP 34 -8.087 8.245 3.144 225 H GLN 35 H GLN 35 -8.530 7.678 -1.090 226 HA GLN 35 HA GLN 35 -6.975 8.804 -2.468 227 1HB GLN 35 2HB GLN 35 -7.955 11.119 -0.771 228 2HB GLN 35 1HB GLN 35 -7.312 11.216 -2.410 229 1HG GLN 35 2HG GLN 35 -9.223 9.569 -3.028 230 2HG GLN 35 1HG GLN 35 -9.934 10.045 -1.486 231 1HE2 GLN 35 1HE2 GLN 35 -11.361 11.770 -1.698 232 2HE2 GLN 35 2HE2 GLN 35 -11.243 13.001 -2.860 233 H THR 36 H THR 36 -5.303 7.592 -0.989 234 HA THR 36 HA THR 36 -3.378 9.647 -0.010 235 HB THR 36 HB THR 36 -3.113 7.950 2.008 236 HG1 THR 36 1HG THR 36 -5.845 7.644 1.352 237 1HG2 THR 36 1HG2 THR 36 -3.776 10.296 2.245 238 2HG2 THR 36 2HG2 THR 36 -4.781 9.277 3.275 239 3HG2 THR 36 3HG2 THR 36 -5.421 9.898 1.752 240 H THR 37 H THR 37 -1.230 8.406 0.601 241 HA THR 37 HA THR 37 -0.895 5.982 -1.122 242 HB THR 37 HB THR 37 1.087 6.987 -2.119 243 HG1 THR 37 1HG THR 37 0.474 9.318 -0.643 244 1HG2 THR 37 1HG2 THR 37 -0.638 9.332 -2.429 245 2HG2 THR 37 2HG2 THR 37 -1.499 7.805 -2.615 246 3HG2 THR 37 3HG2 THR 37 -0.106 8.161 -3.634 247 H THR 38 H THR 38 0.080 4.418 0.092 248 HA THR 38 HA THR 38 1.962 5.323 2.259 249 HB THR 38 HB THR 38 -0.228 4.382 3.043 250 HG1 THR 38 1HG THR 38 1.662 4.109 4.284 251 1HG2 THR 38 1HG2 THR 38 0.720 1.725 1.989 252 2HG2 THR 38 2HG2 THR 38 -0.305 2.778 1.019 253 3HG2 THR 38 3HG2 THR 38 -0.886 2.172 2.568 254 H TRP 39 H TRP 39 3.827 3.902 2.574 255 HA TRP 39 HA TRP 39 4.655 2.584 0.055 256 1HB TRP 39 2HB TRP 39 6.219 2.835 2.639 257 2HB TRP 39 1HB TRP 39 6.853 2.680 1.006 258 HD1 TRP 39 HD TRP 39 5.143 5.204 3.328 259 HE1 TRP 39 1HE TRP 39 5.620 7.582 2.459 260 HE3 TRP 39 3HE TRP 39 7.485 4.105 -1.094 261 HZ2 TRP 39 2HZ TRP 39 6.831 8.849 0.222 262 HZ3 TRP 39 3HZ TRP 39 8.300 5.923 -2.555 263 HH2 TRP 39 HH TRP 39 7.971 8.294 -1.911 264 H GLN 40 H GLN 40 4.188 1.742 3.492 265 HA GLN 40 HA GLN 40 3.312 -0.942 2.899 266 1HB GLN 40 2HB GLN 40 6.075 -0.476 2.717 267 2HB GLN 40 1HB GLN 40 5.855 -1.260 4.282 268 1HG GLN 40 1HG GLN 40 4.299 -2.437 2.057 269 2HG GLN 40 2HG GLN 40 6.049 -2.613 1.920 270 1HE2 GLN 40 1HE2 GLN 40 3.216 -3.679 3.672 271 2HE2 GLN 40 2HE2 GLN 40 4.020 -4.757 4.710 272 H ASP 41 H ASP 41 1.901 -1.162 4.598 273 HA ASP 41 HA ASP 41 2.767 -1.233 7.335 274 1HB ASP 41 2HB ASP 41 2.207 1.352 6.181 275 2HB ASP 41 1HB ASP 41 1.033 1.011 7.452 276 HA PRO 42 HA PRO 42 -2.000 -1.444 7.289 277 1HB PRO 42 1HB PRO 42 -3.335 -0.771 4.996 278 2HB PRO 42 2HB PRO 42 -2.940 0.402 6.267 279 1HG PRO 42 2HG PRO 42 -1.573 -0.119 3.670 280 2HG PRO 42 1HG PRO 42 -1.896 1.420 4.483 281 1HD PRO 42 1HD PRO 42 0.533 0.184 4.515 282 2HD PRO 42 2HD PRO 42 -0.038 1.248 5.816 283 H ARG 43 H ARG 43 -2.762 -3.525 7.063 284 HA ARG 43 HA ARG 43 -2.970 -5.718 6.202 285 1HB ARG 43 2HB ARG 43 -3.877 -3.810 4.385 286 2HB ARG 43 1HB ARG 43 -2.844 -4.855 3.409 287 1HG ARG 43 2HG ARG 43 -4.570 -6.305 3.316 288 2HG ARG 43 1HG ARG 43 -4.295 -6.618 5.030 289 1HD ARG 43 2HD ARG 43 -5.740 -4.160 4.838 290 2HD ARG 43 1HD ARG 43 -6.565 -5.355 3.821 291 HE ARG 43 HE ARG 43 -6.266 -5.489 6.729 292 1HH1 ARG 43 1HH2 ARG 43 -6.658 -7.302 3.783 293 2HH1 ARG 43 2HH2 ARG 43 -7.359 -8.664 4.584 294 1HH2 ARG 43 1HH1 ARG 43 -7.179 -7.270 7.746 295 2HH2 ARG 43 2HH1 ARG 43 -7.653 -8.648 6.811 296 H LYS 44 H LYS 44 -0.632 -6.015 6.928 297 HA LYS 44 HA LYS 44 1.532 -5.764 5.020 298 1HB LYS 44 2HB LYS 44 1.039 -6.589 7.761 299 2HB LYS 44 1HB LYS 44 2.170 -7.687 6.972 300 1HG LYS 44 1HG LYS 44 3.629 -5.860 6.368 301 2HG LYS 44 2HG LYS 44 2.444 -4.670 6.903 302 1HD LYS 44 2HD LYS 44 2.880 -6.434 9.085 303 2HD LYS 44 1HD LYS 44 4.469 -6.006 8.450 304 1HE LYS 44 2HE LYS 44 4.222 -4.106 9.703 305 2HE LYS 44 1HE LYS 44 3.132 -3.578 8.406 306 1HZ LYS 44 1HZ LYS 44 2.253 -5.309 10.653 307 2HZ LYS 44 2HZ LYS 44 1.278 -4.484 9.533 308 3HZ LYS 44 3HZ LYS 44 2.140 -3.618 10.713 309 1H ACE 45 1H ACE 45 8.982 11.708 6.488 310 2H ACE 45 2H ACE 45 9.560 12.194 4.894 311 3H ACE 45 3H ACE 45 10.415 10.945 5.798 312 HA PRO 46 HA PRO 46 7.820 11.927 3.105 313 1HB PRO 46 2HB PRO 46 8.509 11.139 0.578 314 2HB PRO 46 1HB PRO 46 9.615 12.022 1.649 315 1HG PRO 46 2HG PRO 46 9.502 9.117 1.025 316 2HG PRO 46 1HG PRO 46 10.907 10.170 1.257 317 1HD PRO 46 2HD PRO 46 9.986 8.457 3.163 318 2HD PRO 46 1HD PRO 46 10.856 9.961 3.532 319 H LEU 47 H LEU 47 6.249 11.829 1.076 320 HA LEU 47 HA LEU 47 4.936 9.332 0.457 321 1HB LEU 47 2HB LEU 47 4.453 9.932 2.962 322 2HB LEU 47 1HB LEU 47 3.339 11.117 2.282 323 HG LEU 47 HG LEU 47 2.769 8.830 0.828 324 1HD1 LEU 47 1HD1 LEU 47 3.957 8.099 3.407 325 2HD1 LEU 47 2HD1 LEU 47 3.603 7.086 2.008 326 3HD1 LEU 47 3HD1 LEU 47 2.337 7.439 3.184 327 1HD2 LEU 47 1HD2 LEU 47 0.854 9.872 1.486 328 2HD2 LEU 47 2HD2 LEU 47 1.558 10.401 3.013 329 3HD2 LEU 47 3HD2 LEU 47 0.923 8.763 2.854 330 HA PRO 48 HA PRO 48 3.676 12.341 -2.599 331 1HB PRO 48 2HB PRO 48 2.224 10.644 -4.186 332 2HB PRO 48 1HB PRO 48 3.996 10.707 -4.201 333 1HG PRO 48 2HG PRO 48 2.173 8.776 -2.848 334 2HG PRO 48 1HG PRO 48 3.705 8.482 -3.684 335 1HD PRO 48 1HD PRO 48 3.467 8.594 -0.970 336 2HD PRO 48 2HD PRO 48 4.956 9.017 -1.839 337 HA PRO 49 HA PRO 49 -0.351 13.236 -0.922 338 1HB PRO 49 1HB PRO 49 -0.946 15.402 -2.481 339 2HB PRO 49 2HB PRO 49 0.190 15.474 -1.121 340 1HG PRO 49 2HG PRO 49 0.730 15.298 -4.043 341 2HG PRO 49 1HG PRO 49 1.594 16.196 -2.790 342 1HD PRO 49 1HD PRO 49 2.447 13.810 -3.847 343 2HD PRO 49 2HD PRO 49 2.894 14.401 -2.234 344 H TYR 50 H TYR 50 -2.466 12.654 -1.499 345 HA TYR 50 HA TYR 50 -3.111 12.281 -4.384 346 1HB TYR 50 2HB TYR 50 -2.095 10.193 -3.375 347 2HB TYR 50 1HB TYR 50 -3.471 10.133 -2.272 348 HD1 TYR 50 1HD TYR 50 -5.093 8.591 -2.916 349 HD2 TYR 50 2HD TYR 50 -3.001 10.813 -5.938 350 HE1 TYR 50 1HE TYR 50 -6.452 7.486 -4.669 351 HE2 TYR 50 2HE TYR 50 -4.361 9.707 -7.692 352 HH TYR 50 HH TYR 50 -5.746 7.920 -8.087 Start of MODEL 20 1 H PHE 5 H PHE 5 2.436 -9.498 9.841 2 HA PHE 5 HA PHE 5 1.349 -11.472 9.125 3 1HB PHE 5 2HB PHE 5 0.765 -9.253 7.286 4 2HB PHE 5 1HB PHE 5 0.504 -10.842 6.567 5 HD1 PHE 5 1HD PHE 5 0.072 -9.518 10.053 6 HD2 PHE 5 2HD PHE 5 -1.764 -11.383 6.647 7 HE1 PHE 5 1HE PHE 5 -2.047 -9.745 11.320 8 HE2 PHE 5 2HE PHE 5 -3.884 -11.611 7.915 9 HZ PHE 5 HZ PHE 5 -4.024 -10.792 10.253 10 H GLU 6 H GLU 6 1.184 -12.669 6.609 11 HA GLU 6 HA GLU 6 3.918 -12.821 5.478 12 1HB GLU 6 2HB GLU 6 3.407 -14.326 7.630 13 2HB GLU 6 1HB GLU 6 2.687 -15.381 6.414 14 1HG GLU 6 1HG GLU 6 4.712 -15.815 5.396 15 2HG GLU 6 2HG GLU 6 5.384 -14.242 5.827 16 H ILE 7 H ILE 7 1.551 -11.961 4.215 17 HA ILE 7 HA ILE 7 0.226 -12.381 2.303 18 HB ILE 7 HB ILE 7 2.393 -14.476 1.933 19 1HG1 ILE 7 2HG1 ILE 7 3.317 -12.232 2.383 20 2HG1 ILE 7 1HG1 ILE 7 3.579 -12.690 0.701 21 1HG2 ILE 7 1HG2 ILE 7 1.918 -13.884 -0.521 22 2HG2 ILE 7 2HG2 ILE 7 0.437 -13.127 0.065 23 3HG2 ILE 7 3HG2 ILE 7 0.699 -14.855 0.304 24 1HD1 ILE 7 1HD1 ILE 7 2.091 -10.445 1.764 25 2HD1 ILE 7 2HD1 ILE 7 1.046 -11.453 0.763 26 3HD1 ILE 7 3HD1 ILE 7 2.535 -10.788 0.092 27 HA PRO 8 HA PRO 8 -1.957 -15.888 4.239 28 1HB PRO 8 2HB PRO 8 -4.471 -14.915 3.743 29 2HB PRO 8 1HB PRO 8 -3.505 -14.447 5.153 30 1HG PRO 8 2HG PRO 8 -3.973 -12.983 2.604 31 2HG PRO 8 1HG PRO 8 -3.839 -12.362 4.253 32 1HD PRO 8 1HD PRO 8 -1.825 -12.241 2.399 33 2HD PRO 8 2HD PRO 8 -1.558 -12.251 4.154 34 H ASP 9 H ASP 9 -4.176 -14.693 1.757 35 HA ASP 9 HA ASP 9 -3.887 -17.260 0.312 36 1HB ASP 9 2HB ASP 9 -5.971 -15.547 0.999 37 2HB ASP 9 1HB ASP 9 -5.755 -15.260 -0.727 38 H ASP 10 H ASP 10 -4.178 -13.837 -0.731 39 HA ASP 10 HA ASP 10 -1.774 -13.925 -2.354 40 1HB ASP 10 2HB ASP 10 -3.592 -15.445 -3.453 41 2HB ASP 10 1HB ASP 10 -4.355 -13.924 -3.911 42 H VAL 11 H VAL 11 -5.062 -12.495 -2.583 43 HA VAL 11 HA VAL 11 -4.333 -9.937 -3.481 44 HB VAL 11 HB VAL 11 -6.523 -10.836 -1.585 45 1HG1 VAL 11 1HG2 VAL 11 -7.507 -8.706 -3.014 46 2HG1 VAL 11 2HG2 VAL 11 -5.835 -8.212 -2.744 47 3HG1 VAL 11 3HG2 VAL 11 -6.872 -8.597 -1.371 48 1HG2 VAL 11 1HG1 VAL 11 -7.849 -10.718 -3.770 49 2HG2 VAL 11 2HG1 VAL 11 -6.687 -12.038 -3.644 50 3HG2 VAL 11 3HG1 VAL 11 -6.294 -10.606 -4.593 51 HA PRO 12 HA PRO 12 -2.093 -8.735 0.240 52 1HB PRO 12 1HB PRO 12 -1.026 -6.431 -0.790 53 2HB PRO 12 2HB PRO 12 -0.347 -8.040 -1.093 54 1HG PRO 12 2HG PRO 12 -2.030 -6.330 -2.844 55 2HG PRO 12 1HG PRO 12 -0.716 -7.433 -3.268 56 1HD PRO 12 2HD PRO 12 -3.400 -8.000 -3.552 57 2HD PRO 12 1HD PRO 12 -2.118 -9.219 -3.433 58 H LEU 13 H LEU 13 -2.823 -5.611 -1.249 59 HA LEU 13 HA LEU 13 -4.199 -4.707 1.149 60 1HB LEU 13 2HB LEU 13 -3.509 -3.613 -1.572 61 2HB LEU 13 1HB LEU 13 -4.560 -2.698 -0.490 62 HG LEU 13 HG LEU 13 -2.752 -3.014 1.295 63 1HD1 LEU 13 1HD1 LEU 13 -1.282 -4.646 0.596 64 2HD1 LEU 13 2HD1 LEU 13 -0.445 -3.237 -0.057 65 3HD1 LEU 13 3HD1 LEU 13 -1.460 -4.225 -1.107 66 1HD2 LEU 13 1HD2 LEU 13 -2.471 -1.353 -1.193 67 2HD2 LEU 13 2HD2 LEU 13 -1.211 -1.291 0.038 68 3HD2 LEU 13 3HD2 LEU 13 -2.866 -0.841 0.448 69 HA PRO 14 HA PRO 14 -8.340 -5.632 0.000 70 1HB PRO 14 2HB PRO 14 -9.712 -3.441 0.897 71 2HB PRO 14 1HB PRO 14 -9.040 -4.676 1.979 72 1HG PRO 14 1HG PRO 14 -7.981 -1.981 1.279 73 2HG PRO 14 2HG PRO 14 -7.971 -2.827 2.832 74 1HD PRO 14 2HD PRO 14 -5.799 -2.652 1.177 75 2HD PRO 14 1HD PRO 14 -6.056 -3.976 2.332 76 H ALA 15 H ALA 15 -10.406 -4.191 -0.969 77 HA ALA 15 HA ALA 15 -9.607 -3.545 -3.677 78 1HB ALA 15 1HB ALA 15 -11.752 -4.562 -3.110 79 2HB ALA 15 2HB ALA 15 -12.048 -2.990 -3.850 80 3HB ALA 15 3HB ALA 15 -12.175 -3.179 -2.101 81 H GLY 16 H GLY 16 -10.364 -1.390 -4.676 82 1HA GLY 16 1HA GLY 16 -10.273 0.954 -4.768 83 2HA GLY 16 2HA GLY 16 -10.574 0.964 -3.031 84 H TRP 17 H TRP 17 -7.886 -0.978 -3.807 85 HA TRP 17 HA TRP 17 -6.053 1.232 -2.965 86 1HB TRP 17 1HB TRP 17 -6.382 -1.660 -2.401 87 2HB TRP 17 2HB TRP 17 -4.715 -1.090 -2.525 88 HD1 TRP 17 HD TRP 17 -7.776 -0.922 -0.343 89 HE1 TRP 17 1HE TRP 17 -7.230 0.430 1.791 90 HE3 TRP 17 3HE TRP 17 -3.220 0.932 -1.642 91 HZ2 TRP 17 2HZ TRP 17 -5.112 2.088 2.803 92 HZ3 TRP 17 3HZ TRP 17 -1.964 2.391 -0.098 93 HH2 TRP 17 HH TRP 17 -2.889 2.972 2.117 94 H GLU 18 H GLU 18 -3.959 1.362 -4.026 95 HA GLU 18 HA GLU 18 -3.762 -0.161 -6.601 96 1HB GLU 18 1HB GLU 18 -4.355 2.578 -6.214 97 2HB GLU 18 2HB GLU 18 -2.700 2.518 -6.797 98 1HG GLU 18 2HG GLU 18 -4.939 0.978 -8.112 99 2HG GLU 18 1HG GLU 18 -4.492 2.615 -8.598 100 H MET 19 H MET 19 -2.077 -1.470 -5.381 101 HA MET 19 HA MET 19 0.277 -0.229 -4.305 102 1HB MET 19 1HB MET 19 1.272 -2.484 -4.719 103 2HB MET 19 2HB MET 19 -0.231 -2.558 -3.826 104 1HG MET 19 1HG MET 19 -1.143 -2.723 -6.406 105 2HG MET 19 2HG MET 19 0.421 -3.511 -6.557 106 1HE MET 19 1HE MET 19 -2.118 -2.867 -4.071 107 2HE MET 19 2HE MET 19 -2.004 -4.239 -2.975 108 3HE MET 19 3HE MET 19 -3.221 -4.237 -4.248 109 H ALA 20 H ALA 20 1.685 0.943 -5.463 110 HA ALA 20 HA ALA 20 2.467 0.084 -8.178 111 1HB ALA 20 1HB ALA 20 0.825 2.501 -7.437 112 2HB ALA 20 2HB ALA 20 0.579 1.362 -8.753 113 3HB ALA 20 3HB ALA 20 1.857 2.562 -8.866 114 H LYS 21 H LYS 21 3.290 3.321 -7.978 115 HA LYS 21 HA LYS 21 5.425 3.037 -5.994 116 1HB LYS 21 1HB LYS 21 7.220 3.209 -7.731 117 2HB LYS 21 2HB LYS 21 6.292 1.712 -7.838 118 1HG LYS 21 1HG LYS 21 5.546 2.232 -9.904 119 2HG LYS 21 2HG LYS 21 5.054 3.845 -9.386 120 1HD LYS 21 1HD LYS 21 7.207 4.752 -9.801 121 2HD LYS 21 2HD LYS 21 7.954 3.155 -9.878 122 1HE LYS 21 1HE LYS 21 6.516 2.702 -11.933 123 2HE LYS 21 2HE LYS 21 6.088 4.424 -11.910 124 1HZ LYS 21 1HZ LYS 21 8.499 4.917 -11.829 125 2HZ LYS 21 2HZ LYS 21 8.041 4.129 -13.263 126 3HZ LYS 21 3HZ LYS 21 8.827 3.265 -12.030 127 H THR 22 H THR 22 6.758 4.924 -5.784 128 HA THR 22 HA THR 22 5.847 7.386 -7.186 129 HB THR 22 HB THR 22 4.402 7.119 -5.215 130 HG1 THR 22 1HG THR 22 4.843 9.206 -5.482 131 1HG2 THR 22 1HG2 THR 22 5.157 6.526 -3.125 132 2HG2 THR 22 2HG2 THR 22 6.689 7.375 -3.334 133 3HG2 THR 22 3HG2 THR 22 6.454 5.790 -4.071 134 H SER 23 H SER 23 7.202 9.159 -5.465 135 HA SER 23 HA SER 23 9.381 10.079 -5.254 136 1HB SER 23 2HB SER 23 10.204 7.280 -4.520 137 2HB SER 23 1HB SER 23 10.632 8.801 -3.737 138 HG SER 23 HG SER 23 8.327 8.940 -3.206 139 H SER 24 H SER 24 11.844 8.376 -5.554 140 HA SER 24 HA SER 24 11.960 8.446 -8.530 141 1HB SER 24 1HB SER 24 13.562 9.802 -7.287 142 2HB SER 24 2HB SER 24 14.055 8.400 -6.337 143 HG SER 24 HG SER 24 14.361 8.774 -9.130 144 H GLY 25 H GLY 25 11.796 6.201 -5.928 145 1HA GLY 25 2HA GLY 25 11.801 3.925 -7.643 146 2HA GLY 25 1HA GLY 25 13.396 4.068 -6.907 147 H GLN 26 H GLN 26 9.968 3.572 -6.239 148 HA GLN 26 HA GLN 26 10.488 1.841 -3.996 149 1HB GLN 26 1HB GLN 26 10.915 4.468 -3.401 150 2HB GLN 26 2HB GLN 26 9.202 4.327 -3.010 151 1HG GLN 26 1HG GLN 26 10.534 3.797 -1.028 152 2HG GLN 26 2HG GLN 26 9.725 2.337 -1.599 153 1HE2 GLN 26 1HE2 GLN 26 12.874 3.970 -1.395 154 2HE2 GLN 26 2HE2 GLN 26 13.802 2.604 -1.790 155 H ARG 27 H ARG 27 8.627 0.602 -3.737 156 HA ARG 27 HA ARG 27 6.287 1.190 -5.344 157 1HB ARG 27 1HB ARG 27 7.230 -0.932 -3.488 158 2HB ARG 27 2HB ARG 27 5.480 -0.765 -3.624 159 1HG ARG 27 2HG ARG 27 6.085 -2.285 -5.350 160 2HG ARG 27 1HG ARG 27 5.833 -0.737 -6.162 161 1HD ARG 27 2HD ARG 27 8.003 -0.666 -6.841 162 2HD ARG 27 1HD ARG 27 8.589 -1.043 -5.210 163 HE ARG 27 HE ARG 27 7.365 -3.376 -6.346 164 1HH1 ARG 27 1HH2 ARG 27 10.196 -1.369 -6.627 165 2HH1 ARG 27 2HH2 ARG 27 11.188 -2.659 -7.213 166 1HH2 ARG 27 1HH1 ARG 27 8.673 -5.034 -7.109 167 2HH2 ARG 27 2HH1 ARG 27 10.335 -4.719 -7.484 168 H TYR 28 H TYR 28 4.372 2.067 -4.724 169 HA TYR 28 HA TYR 28 3.970 2.635 -1.834 170 1HB TYR 28 1HB TYR 28 3.609 4.908 -2.147 171 2HB TYR 28 2HB TYR 28 4.869 4.610 -3.327 172 HD1 TYR 28 1HD TYR 28 3.025 3.196 -5.398 173 HD2 TYR 28 2HD TYR 28 2.642 6.842 -3.175 174 HE1 TYR 28 1HE TYR 28 1.665 4.157 -7.216 175 HE2 TYR 28 2HE TYR 28 1.256 7.792 -4.986 176 HH TYR 28 HH TYR 28 1.213 7.097 -7.796 177 H PHE 29 H PHE 29 1.654 3.231 -1.453 178 HA PHE 29 HA PHE 29 -0.021 1.576 -3.285 179 1HB PHE 29 2HB PHE 29 0.082 1.776 -0.261 180 2HB PHE 29 1HB PHE 29 -1.146 0.861 -1.148 181 HD1 PHE 29 1HD PHE 29 -0.674 -1.285 -1.985 182 HD2 PHE 29 2HD PHE 29 2.591 1.230 -0.781 183 HE1 PHE 29 1HE PHE 29 0.907 -3.152 -2.379 184 HE2 PHE 29 2HE PHE 29 4.166 -0.639 -1.171 185 HZ PHE 29 HZ PHE 29 3.325 -2.829 -1.972 186 H LEU 30 H LEU 30 -1.076 3.022 -4.396 187 HA LEU 30 HA LEU 30 -2.080 5.553 -3.380 188 1HB LEU 30 1HB LEU 30 -1.368 4.400 -5.772 189 2HB LEU 30 2HB LEU 30 -3.117 4.342 -5.880 190 HG LEU 30 HG LEU 30 -3.287 6.731 -5.616 191 1HD1 LEU 30 1HD2 LEU 30 -1.760 7.881 -4.455 192 2HD1 LEU 30 2HD2 LEU 30 -0.567 7.572 -5.712 193 3HD1 LEU 30 3HD2 LEU 30 -0.729 6.454 -4.359 194 1HD2 LEU 30 1HD1 LEU 30 -2.907 6.380 -7.863 195 2HD2 LEU 30 2HD1 LEU 30 -1.343 5.614 -7.580 196 3HD2 LEU 30 3HD1 LEU 30 -1.496 7.368 -7.487 197 H ASN 31 H ASN 31 -3.712 5.397 -1.870 198 HA ASN 31 HA ASN 31 -5.761 3.289 -2.048 199 1HB ASN 31 1HB ASN 31 -4.701 4.065 0.077 200 2HB ASN 31 2HB ASN 31 -5.416 5.656 -0.177 201 1HD2 ASN 31 1HD2 ASN 31 -5.981 3.888 2.075 202 2HD2 ASN 31 2HD2 ASN 31 -7.621 3.480 1.988 203 H HIS 32 H HIS 32 -7.398 3.625 -3.507 204 HA HIS 32 HA HIS 32 -8.233 6.292 -4.362 205 1HB HIS 32 2HB HIS 32 -9.563 3.595 -4.771 206 2HB HIS 32 1HB HIS 32 -9.771 5.037 -5.758 207 HD1 HIS 32 1HD HIS 32 -8.701 2.285 -6.867 208 HD2 HIS 32 2HD HIS 32 -6.335 5.538 -5.802 209 HE1 HIS 32 1HE HIS 32 -6.544 2.056 -8.169 210 H ILE 33 H ILE 33 -9.077 4.169 -1.783 211 HA ILE 33 HA ILE 33 -11.823 5.185 -1.446 212 HB ILE 33 HB ILE 33 -10.424 3.851 0.829 213 1HG1 ILE 33 2HG1 ILE 33 -10.863 2.467 -1.834 214 2HG1 ILE 33 1HG1 ILE 33 -9.380 2.535 -0.886 215 1HG2 ILE 33 1HG2 ILE 33 -12.535 3.069 1.271 216 2HG2 ILE 33 2HG2 ILE 33 -12.920 2.828 -0.433 217 3HG2 ILE 33 3HG2 ILE 33 -12.984 4.446 0.265 218 1HD1 ILE 33 1HD1 ILE 33 -11.109 1.407 0.914 219 2HD1 ILE 33 2HD1 ILE 33 -10.016 0.494 -0.125 220 3HD1 ILE 33 3HD1 ILE 33 -11.695 0.731 -0.605 221 H ASP 34 H ASP 34 -8.998 5.172 0.704 222 HA ASP 34 HA ASP 34 -9.915 7.557 2.127 223 1HB ASP 34 1HB ASP 34 -7.296 6.018 2.126 224 2HB ASP 34 2HB ASP 34 -7.769 7.215 3.333 225 H GLN 35 H GLN 35 -8.482 7.168 -0.887 226 HA GLN 35 HA GLN 35 -7.290 8.626 -2.305 227 1HB GLN 35 1HB GLN 35 -8.377 10.624 -0.293 228 2HB GLN 35 2HB GLN 35 -7.889 10.977 -1.950 229 1HG GLN 35 2HG GLN 35 -9.706 8.830 -2.134 230 2HG GLN 35 1HG GLN 35 -10.417 9.958 -0.980 231 1HE2 GLN 35 1HE2 GLN 35 -9.392 9.575 -4.346 232 2HE2 GLN 35 2HE2 GLN 35 -10.097 11.010 -4.912 233 H THR 36 H THR 36 -5.364 7.480 -1.063 234 HA THR 36 HA THR 36 -3.531 9.650 -0.223 235 HB THR 36 HB THR 36 -3.729 7.365 1.683 236 HG1 THR 36 1HG THR 36 -5.810 7.765 1.819 237 1HG2 THR 36 1HG2 THR 36 -2.825 10.172 1.605 238 2HG2 THR 36 2HG2 THR 36 -2.201 8.811 2.536 239 3HG2 THR 36 3HG2 THR 36 -3.618 9.694 3.106 240 H THR 37 H THR 37 -1.360 8.432 0.569 241 HA THR 37 HA THR 37 -0.883 6.056 -1.194 242 HB THR 37 HB THR 37 1.099 7.103 -2.079 243 HG1 THR 37 1HG THR 37 1.419 9.392 -1.280 244 1HG2 THR 37 1HG2 THR 37 -1.421 8.059 -2.595 245 2HG2 THR 37 2HG2 THR 37 0.026 8.494 -3.506 246 3HG2 THR 37 3HG2 THR 37 -0.546 9.538 -2.206 247 H THR 38 H THR 38 -0.298 4.500 0.314 248 HA THR 38 HA THR 38 1.620 5.359 2.463 249 HB THR 38 HB THR 38 -0.668 4.486 3.123 250 HG1 THR 38 1HG THR 38 0.251 2.955 4.623 251 1HG2 THR 38 1HG2 THR 38 -1.238 2.204 2.782 252 2HG2 THR 38 2HG2 THR 38 0.389 1.800 2.236 253 3HG2 THR 38 3HG2 THR 38 -0.664 2.777 1.218 254 H TRP 39 H TRP 39 3.627 4.348 2.464 255 HA TRP 39 HA TRP 39 4.494 2.882 0.156 256 1HB TRP 39 1HB TRP 39 5.780 2.816 2.900 257 2HB TRP 39 2HB TRP 39 6.578 2.708 1.337 258 HD1 TRP 39 HD TRP 39 5.285 5.162 3.877 259 HE1 TRP 39 1HE TRP 39 5.906 7.558 3.161 260 HE3 TRP 39 3HE TRP 39 6.951 4.292 -0.896 261 HZ2 TRP 39 2HZ TRP 39 6.974 8.915 0.908 262 HZ3 TRP 39 3HZ TRP 39 7.774 6.158 -2.280 263 HH2 TRP 39 HH TRP 39 7.783 8.472 -1.394 264 H GLN 40 H GLN 40 3.599 1.827 3.443 265 HA GLN 40 HA GLN 40 2.617 -0.732 2.539 266 1HB GLN 40 2HB GLN 40 5.470 -0.382 3.074 267 2HB GLN 40 1HB GLN 40 4.764 -1.657 4.065 268 1HG GLN 40 1HG GLN 40 4.426 -3.018 2.277 269 2HG GLN 40 2HG GLN 40 3.874 -1.690 1.257 270 1HE2 GLN 40 1HE2 GLN 40 5.582 -0.338 0.213 271 2HE2 GLN 40 2HE2 GLN 40 7.131 -0.984 -0.038 272 H ASP 41 H ASP 41 1.609 -1.862 4.282 273 HA ASP 41 HA ASP 41 2.098 -1.347 7.064 274 1HB ASP 41 1HB ASP 41 0.554 0.607 5.578 275 2HB ASP 41 2HB ASP 41 -0.428 -0.110 6.855 276 HA PRO 42 HA PRO 42 -2.047 -3.667 6.694 277 1HB PRO 42 1HB PRO 42 -3.271 -3.819 4.244 278 2HB PRO 42 2HB PRO 42 -3.587 -2.525 5.415 279 1HG PRO 42 2HG PRO 42 -1.867 -2.507 2.982 280 2HG PRO 42 1HG PRO 42 -2.907 -1.238 3.638 281 1HD PRO 42 1HD PRO 42 -0.192 -1.286 3.937 282 2HD PRO 42 2HD PRO 42 -1.295 -0.486 5.074 283 H ARG 43 H ARG 43 -1.598 -4.385 3.260 284 HA ARG 43 HA ARG 43 -0.253 -6.944 4.057 285 1HB ARG 43 1HB ARG 43 -2.457 -6.189 2.192 286 2HB ARG 43 2HB ARG 43 -1.396 -7.504 1.684 287 1HG ARG 43 2HG ARG 43 -2.818 -8.784 2.932 288 2HG ARG 43 1HG ARG 43 -1.836 -8.203 4.277 289 1HD ARG 43 1HD ARG 43 -3.422 -6.472 4.801 290 2HD ARG 43 2HD ARG 43 -4.305 -6.737 3.285 291 HE ARG 43 HE ARG 43 -4.143 -9.198 4.766 292 1HH1 ARG 43 1HH2 ARG 43 -5.729 -6.100 4.757 293 2HH1 ARG 43 2HH2 ARG 43 -7.130 -6.690 5.579 294 1HH2 ARG 43 1HH1 ARG 43 -5.972 -9.942 5.833 295 2HH2 ARG 43 2HH1 ARG 43 -7.270 -8.850 6.185 296 H LYS 44 H LYS 44 1.379 -7.739 2.569 297 HA LYS 44 HA LYS 44 3.267 -7.440 1.177 298 1HB LYS 44 1HB LYS 44 0.859 -6.665 -0.129 299 2HB LYS 44 2HB LYS 44 2.104 -5.514 -0.616 300 1HG LYS 44 1HG LYS 44 3.569 -7.696 -0.906 301 2HG LYS 44 2HG LYS 44 1.996 -8.484 -1.037 302 1HD LYS 44 1HD LYS 44 2.049 -7.881 -3.219 303 2HD LYS 44 2HD LYS 44 1.710 -6.247 -2.649 304 1HE LYS 44 1HE LYS 44 3.690 -5.671 -3.623 305 2HE LYS 44 2HE LYS 44 4.466 -6.522 -2.276 306 1HZ LYS 44 1HZ LYS 44 5.017 -7.340 -4.608 307 2HZ LYS 44 2HZ LYS 44 3.431 -7.948 -4.661 308 3HZ LYS 44 3HZ LYS 44 4.523 -8.517 -3.490 309 1H ACE 45 1H ACE 45 6.593 15.643 2.077 310 2H ACE 45 2H ACE 45 5.794 14.840 3.429 311 3H ACE 45 3H ACE 45 5.956 14.010 1.882 312 HA PRO 46 HA PRO 46 8.962 12.219 1.781 313 1HB PRO 46 2HB PRO 46 8.666 9.776 2.974 314 2HB PRO 46 1HB PRO 46 9.912 10.942 3.460 315 1HG PRO 46 2HG PRO 46 7.294 10.331 4.731 316 2HG PRO 46 1HG PRO 46 8.857 10.689 5.480 317 1HD PRO 46 2HD PRO 46 6.843 12.510 5.268 318 2HD PRO 46 1HD PRO 46 8.563 12.950 5.326 319 H LEU 47 H LEU 47 6.015 10.885 3.337 320 HA LEU 47 HA LEU 47 5.087 9.260 1.247 321 1HB LEU 47 2HB LEU 47 4.201 9.526 3.585 322 2HB LEU 47 1HB LEU 47 3.445 11.037 3.076 323 HG LEU 47 HG LEU 47 2.916 8.646 1.383 324 1HD1 LEU 47 1HD2 LEU 47 0.920 8.323 3.155 325 2HD1 LEU 47 2HD2 LEU 47 2.177 8.872 4.262 326 3HD1 LEU 47 3HD2 LEU 47 2.436 7.431 3.280 327 1HD2 LEU 47 1HD1 LEU 47 1.953 10.872 0.903 328 2HD2 LEU 47 2HD1 LEU 47 1.189 10.881 2.493 329 3HD2 LEU 47 3HD1 LEU 47 0.688 9.700 1.280 330 HA PRO 48 HA PRO 48 4.289 12.374 -1.849 331 1HB PRO 48 2HB PRO 48 3.089 10.746 -3.694 332 2HB PRO 48 1HB PRO 48 4.843 10.792 -3.437 333 1HG PRO 48 1HG PRO 48 2.831 8.821 -2.472 334 2HG PRO 48 2HG PRO 48 4.484 8.557 -3.038 335 1HD PRO 48 2HD PRO 48 3.754 8.590 -0.399 336 2HD PRO 48 1HD PRO 48 5.385 8.978 -0.984 337 HA PRO 49 HA PRO 49 0.053 13.251 -0.791 338 1HB PRO 49 2HB PRO 49 -0.292 15.458 -2.371 339 2HB PRO 49 1HB PRO 49 0.623 15.491 -0.852 340 1HG PRO 49 2HG PRO 49 1.602 15.379 -3.661 341 2HG PRO 49 1HG PRO 49 2.267 16.244 -2.268 342 1HD PRO 49 2HD PRO 49 3.268 13.879 -3.238 343 2HD PRO 49 1HD PRO 49 3.463 14.431 -1.561 344 H TYR 50 H TYR 50 -1.771 12.298 -1.646 345 HA TYR 50 HA TYR 50 -1.834 11.048 -4.207 346 1HB TYR 50 2HB TYR 50 -3.216 10.662 -2.063 347 2HB TYR 50 1HB TYR 50 -4.234 11.987 -2.625 348 HD1 TYR 50 1HD TYR 50 -3.832 8.506 -2.689 349 HD2 TYR 50 2HD TYR 50 -4.893 11.802 -5.229 350 HE1 TYR 50 1HE TYR 50 -5.018 6.951 -4.212 351 HE2 TYR 50 2HE TYR 50 -6.079 10.248 -6.752 352 HH TYR 50 HH TYR 50 -5.731 7.489 -7.198
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